For BMRB entry 19535: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 122.192 -0.168 RESID 2 (K): HA 4.529 4.529 4.502 0.027 RESID 2 (K): C 175.284 175.284 174.536 0.748 RESID 2 (K): CA 56.758 56.758 55.986 0.772 RESID 2 (K): CB 33.354 33.354 33.866 -0.512 RESID 2 (K): H 8.776 8.776 8.463 0.313 RESID 3 (E): N 122.436 122.436 123.016 -0.580 RESID 3 (E): HA 4.604 4.604 4.758 -0.154 RESID 3 (E): C 174.367 174.367 175.558 -1.191 RESID 3 (E): CA 55.921 55.921 55.818 0.103 RESID 3 (E): CB 29.309 29.309 29.909 -0.600 RESID 3 (E): H 8.583 8.583 8.542 0.041 RESID 4 (C): N 117.664 117.664 119.429 -1.765 RESID 4 (C): HA 4.986 4.986 5.011 -0.025 RESID 4 (C): C 172.658 172.658 173.594 -0.936 RESID 4 (C): CA 54.150 54.150 56.447 -2.297 RESID 4 (C): CB 42.390 42.390 30.154 12.236 RESID 4 (C): H 8.165 8.165 8.552 -0.387 RESID 5 (M): N 118.071 118.071 120.493 -2.422 RESID 5 (M): HA 4.863 4.863 4.894 -0.031 RESID 5 (M): C 175.055 175.055 175.887 -0.832 RESID 5 (M): CA 55.789 55.789 54.449 1.341 RESID 5 (M): CB 34.599 34.599 34.856 -0.257 RESID 5 (M): H 9.075 9.075 8.753 0.322 RESID 6 (T): N 116.953 116.953 113.068 3.885 RESID 6 (T): HA 4.224 4.224 4.572 -0.348 RESID 6 (T): C 174.188 174.188 174.104 0.084 RESID 6 (T): CA 61.777 61.777 60.354 1.423 RESID 6 (T): CB 70.305 70.305 70.155 0.150 RESID 6 (T): H 8.492 8.492 8.483 0.009 RESID 7 (D): N 123.270 123.270 117.917 5.353 RESID 7 (D): HA 4.096 4.096 4.259 -0.163 RESID 7 (D): C 175.284 175.284 176.880 -1.596 RESID 7 (D): CA 55.824 55.824 54.528 1.296 RESID 7 (D): CB 39.211 39.211 40.795 -1.584 RESID 7 (D): H 8.643 8.643 8.335 0.308 RESID 8 (G): N 111.423 111.423 109.875 1.548 RESID 8 (G): C 173.117 173.117 174.553 -1.436 RESID 8 (G): CA 45.100 45.100 44.986 0.114 RESID 8 (G): H 9.329 9.329 8.410 0.919 RESID 9 (T): N 116.646 116.646 119.959 -3.313 RESID 9 (T): HA 4.320 4.320 4.515 -0.195 RESID 9 (T): C 172.913 172.913 174.336 -1.423 RESID 9 (T): CA 63.312 63.312 62.252 1.060 RESID 9 (T): CB 70.010 70.010 69.535 0.475 RESID 9 (T): H 7.695 7.695 7.492 0.203 RESID 10 (V): N 127.413 127.413 127.724 -0.311 RESID 10 (V): HA 4.224 4.224 3.708 0.516 RESID 10 (V): C 173.194 173.194 176.240 -3.046 RESID 10 (V): CA 64.459 64.459 64.265 0.194 RESID 10 (V): CB 32.025 32.025 31.571 0.454 RESID 10 (V): H 8.605 8.605 8.682 -0.077 RESID 11 (C): N 120.712 120.712 123.794 -3.082 RESID 11 (C): HA 4.984 4.984 4.869 0.116 RESID 11 (C): C 169.701 169.701 173.331 -3.630 RESID 11 (C): CA 53.788 53.788 56.542 -2.754 RESID 11 (C): CB 49.168 49.168 31.113 18.055 RESID 11 (C): H 7.743 7.743 8.113 -0.370 RESID 12 (Y): N 117.867 117.867 120.535 -2.668 RESID 12 (Y): HA 4.967 4.967 4.814 0.153 RESID 12 (Y): C 175.577 175.577 176.751 -1.174 RESID 12 (Y): CA 56.738 56.738 57.305 -0.567 RESID 12 (Y): CB 40.474 40.474 41.827 -1.353 RESID 12 (Y): H 8.324 8.324 8.139 0.185 RESID 13 (I): N 122.840 122.840 124.269 -1.429 RESID 13 (I): HA 4.075 4.075 3.919 0.156 RESID 13 (I): C 175.629 175.629 176.590 -0.961 RESID 13 (I): CA 62.842 62.842 62.883 -0.041 RESID 13 (I): CB 38.172 38.172 37.602 0.570 RESID 13 (I): H 8.502 8.502 8.826 -0.324 RESID 14 (H): N 117.156 117.156 118.249 -1.093 RESID 14 (H): HA 4.898 4.898 4.645 0.253 RESID 14 (H): C 173.219 173.219 174.435 -1.216 RESID 14 (H): CA 55.863 55.863 55.919 -0.056 RESID 14 (H): CB 28.348 28.348 29.423 -1.075 RESID 14 (H): H 8.437 8.437 8.136 0.301 RESID 15 (N): N 117.243 117.243 118.537 -1.294 RESID 15 (N): HA 4.937 4.937 4.658 0.279 RESID 15 (N): C 174.010 174.010 174.361 -0.351 RESID 15 (N): CA 53.123 53.123 52.993 0.130 RESID 15 (N): CB 39.746 39.746 39.580 0.166 RESID 15 (N): H 7.934 7.934 7.570 0.364 RESID 16 (H): N 118.072 118.072 115.674 2.398 RESID 16 (H): HA 4.635 4.635 4.201 0.434 RESID 16 (H): C 173.449 173.449 173.913 -0.464 RESID 16 (H): CA 56.640 56.640 57.471 -0.831 RESID 16 (H): CB 28.451 28.451 27.275 1.176 RESID 16 (H): H 8.402 8.402 8.298 0.104 RESID 17 (N): N 120.144 120.144 118.255 1.889 RESID 17 (N): HA 4.915 4.915 4.750 0.165 RESID 17 (N): C 173.857 173.857 174.729 -0.872 RESID 17 (N): CA 53.517 53.517 54.218 -0.701 RESID 17 (N): CB 39.155 39.155 39.284 -0.129 RESID 17 (N): H 8.567 8.567 7.884 0.683 RESID 18 (D): N 121.570 121.570 125.027 -3.457 RESID 18 (D): HA 5.082 5.082 4.939 0.142 RESID 18 (D): C 175.565 175.565 174.128 1.437 RESID 18 (D): CA 53.337 53.337 53.704 -0.367 RESID 18 (D): CB 40.035 40.035 42.022 -1.987 RESID 18 (D): H 8.623 8.623 8.677 -0.054 RESID 19 (C): N 119.788 119.788 120.668 -0.880 RESID 19 (C): HA 4.872 4.872 4.714 0.158 RESID 19 (C): C 174.188 174.188 175.587 -1.399 RESID 19 (C): CA 55.126 55.126 58.437 -3.311 RESID 19 (C): CB 36.169 36.169 29.139 7.030 RESID 19 (C): H 8.370 8.370 8.727 -0.357 RESID 20 (C): N 123.247 123.247 124.489 -1.242 RESID 20 (C): HA 4.608 4.608 4.265 0.343 RESID 20 (C): C 175.514 175.514 174.821 0.693 RESID 20 (C): CA 57.344 57.344 61.049 -3.705 RESID 20 (C): CB 39.211 39.211 27.444 11.767 RESID 20 (C): H 9.556 9.556 8.995 0.561 RESID 21 (G): N 109.083 109.083 104.854 4.229 RESID 21 (G): C 171.945 171.945 173.096 -1.151 RESID 21 (G): CA 45.117 45.117 43.625 1.492 RESID 21 (G): H 8.968 8.968 7.897 1.071 RESID 22 (S): N 121.727 121.727 114.830 6.897 RESID 22 (S): HA 4.798 4.798 4.674 0.124 RESID 22 (S): C 170.670 170.670 174.645 -3.975 RESID 22 (S): CA 57.668 57.668 58.106 -0.438 RESID 22 (S): CB 66.662 66.662 64.547 2.115 RESID 22 (S): H 9.116 9.116 8.135 0.981 RESID 23 (C): N 123.558 123.558 124.165 -0.607 RESID 23 (C): HA 4.946 4.946 4.695 0.251 RESID 23 (C): C 171.894 171.894 175.450 -3.556 RESID 23 (C): CA 55.865 55.865 59.600 -3.735 RESID 23 (C): CB 39.214 39.214 26.806 12.408 RESID 23 (C): H 8.848 8.848 8.871 -0.023 RESID 24 (L): N 131.578 131.578 127.339 4.239 RESID 24 (L): HA 4.746 4.746 4.660 0.086 RESID 24 (L): C 175.871 175.871 175.971 -0.100 RESID 24 (L): CA 54.601 54.601 53.829 0.772 RESID 24 (L): CB 43.222 43.222 44.071 -0.849 RESID 24 (L): H 8.582 8.582 8.636 -0.054 RESID 25 (C): N 122.657 122.657 124.574 -1.917 RESID 25 (C): HA 5.332 5.332 4.674 0.658 RESID 25 (C): C 173.806 173.806 175.236 -1.430 RESID 25 (C): CA 54.567 54.567 58.571 -4.003 RESID 25 (C): CB 45.295 45.295 26.805 18.489 RESID 25 (C): H 8.832 8.832 8.944 -0.112 RESID 26 (S): N 117.664 117.664 119.477 -1.813 RESID 26 (S): HA 4.648 4.648 4.555 0.093 RESID 26 (S): C 173.194 173.194 174.046 -0.852 RESID 26 (S): CA 58.458 58.458 57.866 0.592 RESID 26 (S): CB 64.218 64.218 64.205 0.013 RESID 26 (S): H 8.550 8.550 8.442 0.108 RESID 27 (N): N 120.609 120.609 126.024 -5.415 RESID 27 (N): HA 4.954 4.954 4.883 0.071 RESID 27 (N): C 174.341 174.341 175.633 -1.292 RESID 27 (N): CA 53.498 53.498 52.083 1.415 RESID 27 (N): CB 39.401 39.401 39.088 0.313 RESID 27 (N): H 8.663 8.663 8.697 -0.034 RESID 28 (G): N 109.128 109.128 109.423 -0.295 RESID 28 (G): CA 45.293 45.293 44.321 0.972 RESID 28 (G): H 8.232 8.232 7.548 0.684 RESID 29 (P): HA 4.573 4.573 4.397 0.176 RESID 29 (P): C 176.100 176.100 176.343 -0.243 RESID 29 (P): CA 63.446 63.446 62.971 0.475 RESID 29 (P): CB 32.141 32.141 32.404 -0.263 RESID 30 (I): N 120.101 120.101 116.695 3.406 RESID 30 (I): HA 4.258 4.258 4.536 -0.278 RESID 30 (I): C 174.928 174.928 175.345 -0.417 RESID 30 (I): CA 61.164 61.164 60.364 0.800 RESID 30 (I): CB 39.008 39.008 37.754 1.254 RESID 30 (I): H 8.059 8.059 8.047 0.012 RESID 31 (A): N 127.003 127.003 130.942 -3.939 RESID 31 (A): HA 4.432 4.432 4.437 -0.005 RESID 31 (A): C 176.355 176.355 177.816 -1.461 RESID 31 (A): CA 52.896 52.896 52.874 0.021 RESID 31 (A): CB 19.465 19.465 20.038 -0.573 RESID 31 (A): H 8.303 8.303 8.788 -0.485 RESID 32 (R): N 118.980 118.980 119.093 -0.113 RESID 32 (R): HA 4.479 4.479 4.807 -0.328 RESID 32 (R): CA 53.593 53.593 53.135 0.458 RESID 32 (R): CB 30.351 30.351 29.848 0.503 RESID 32 (R): H 7.910 7.910 8.434 -0.523 RESID 33 (P): HA 4.389 4.389 4.749 -0.360 RESID 33 (P): C 175.947 175.947 176.561 -0.614 RESID 33 (P): CA 64.559 64.559 64.106 0.453 RESID 33 (P): CB 31.935 31.935 32.013 -0.078 RESID 34 (W): N 116.547 116.547 118.375 -1.828 RESID 34 (W): HA 4.770 4.770 4.480 0.290 RESID 34 (W): C 175.488 175.488 177.591 -2.103 RESID 34 (W): CA 57.887 57.887 58.575 -0.688 RESID 34 (W): CB 28.588 28.588 29.167 -0.579 RESID 34 (W): H 7.479 7.479 8.306 -0.827 RESID 35 (E): N 120.618 120.618 116.486 4.132 RESID 35 (E): HA 4.382 4.382 4.537 -0.155 RESID 35 (E): C 174.902 174.902 176.954 -2.052 RESID 35 (E): CA 56.567 56.567 56.805 -0.238 RESID 35 (E): CB 29.320 29.320 31.711 -2.391 RESID 35 (E): H 7.817 7.817 7.788 0.029 RESID 36 (M): N 119.553 119.553 120.000 -0.447 RESID 36 (M): HA 4.535 4.535 4.660 -0.125 RESID 36 (M): C 175.182 175.182 174.522 0.660 RESID 36 (M): CA 56.026 56.026 54.840 1.185 RESID 36 (M): CB 33.032 33.032 34.127 -1.095 RESID 36 (M): H 8.132 8.132 8.302 -0.170 RESID 37 (M): N 120.609 120.609 125.076 -4.467 RESID 37 (M): HA 4.629 4.629 4.586 0.043 RESID 37 (M): C 175.081 175.081 175.495 -0.414 RESID 37 (M): CA 56.043 56.043 55.331 0.712 RESID 37 (M): CB 33.041 33.041 33.036 0.005 RESID 37 (M): H 8.289 8.289 8.685 -0.396 RESID 38 (V): N 119.594 119.594 128.655 -9.061 RESID 38 (V): HA 4.338 4.338 4.113 0.225 RESID 38 (V): C 175.335 175.335 174.831 0.504 RESID 38 (V): CA 62.647 62.647 62.420 0.227 RESID 38 (V): CB 32.887 32.887 29.915 2.972 RESID 38 (V): H 8.054 8.054 8.689 -0.635 RESID 39 (G): N 111.351 111.351 111.111 0.240 RESID 39 (G): C 172.429 172.429 173.374 -0.945 RESID 39 (G): CA 45.473 45.473 45.074 0.399 RESID 39 (G): H 8.329 8.329 7.676 0.653 RESID 40 (N): N 118.075 118.075 117.694 0.381 RESID 40 (N): HA 4.945 4.945 4.901 0.044 RESID 40 (N): C 173.984 173.984 174.190 -0.206 RESID 40 (N): CA 53.754 53.754 51.268 2.486 RESID 40 (N): CB 39.972 39.972 40.029 -0.057 RESID 40 (N): H 8.359 8.359 7.872 0.487 RESID 41 (C): N 120.609 120.609 119.278 1.331 RESID 41 (C): HA 5.538 5.538 4.722 0.816 RESID 41 (C): C 172.689 172.689 173.986 -1.297 RESID 41 (C): CA 56.317 56.317 58.226 -1.909 RESID 41 (C): CB 48.409 48.409 29.013 19.396 RESID 41 (C): H 8.653 8.653 8.646 0.007 RESID 42 (M): N 120.998 120.998 120.782 0.216 RESID 42 (M): HA 5.164 5.164 4.752 0.412 RESID 42 (M): C 175.208 175.208 174.773 0.435 RESID 42 (M): CA 54.853 54.853 54.514 0.339 RESID 42 (M): CB 37.960 37.960 37.871 0.089 RESID 42 (M): H 8.967 8.967 8.476 0.491 RESID 43 (C): N 122.297 122.297 118.477 3.820 RESID 43 (C): HA 5.505 5.505 4.380 1.125 RESID 43 (C): C 175.820 175.820 175.105 0.715 RESID 43 (C): CA 53.494 53.494 60.260 -6.766 RESID 43 (C): CB 35.707 35.707 26.856 8.851 RESID 43 (C): H 9.478 9.478 8.294 1.184 RESID 44 (G): N 114.932 114.932 109.025 5.907 RESID 44 (G): CA 45.625 45.625 43.855 1.770 RESID 44 (G): H 9.712 9.712 7.758 1.954 RESID 45 (P): HA 4.616 4.616 4.606 0.010 RESID 45 (P): C 175.386 175.386 176.040 -0.654 RESID 45 (P): CA 62.940 62.940 62.819 0.121 RESID 45 (P): CB 32.225 32.225 32.926 -0.701 RESID 46 (K): N 121.021 121.021 121.724 -0.703 RESID 46 (K): HA 4.278 4.278 4.417 -0.139 RESID 46 (K): C 174.902 174.902 175.894 -0.992 RESID 46 (K): CA 56.807 56.807 56.111 0.696 RESID 46 (K): CB 33.533 33.533 32.661 0.872 RESID 46 (K): H 8.421 8.421 8.246 0.175 N HA C CA CB H RESID 3 (E): -0.580 -0.154 -1.191 0.103 -0.600 0.041 RESID 4 (C): -1.765 -0.025 -0.936 -2.297 12.236 -0.387 RESID 5 (M): -2.422 -0.031 -0.832 1.341 -0.257 0.322 RESID 6 (T): 3.885 -0.348 0.084 1.423 0.150 0.009 RESID 7 (D): 5.353 -0.163 -1.596 1.296 -1.584 0.308 RESID 8 (G): 1.548 ----- -1.436 0.114 ----- 0.919 RESID 9 (T): -3.313 -0.195 -1.423 1.060 0.475 0.203 RESID 10 (V): -0.311 0.516 -3.046 0.194 0.454 -0.077 RESID 11 (C): -3.082 0.116 -3.630 -2.754 18.055 -0.370 RESID 12 (Y): -2.668 0.153 -1.174 -0.567 -1.353 0.185 RESID 13 (I): -1.429 0.156 -0.961 -0.041 0.570 -0.324 RESID 14 (H): -1.093 0.253 -1.216 -0.056 -1.075 0.301 RESID 15 (N): -1.294 0.279 -0.351 0.130 0.166 0.364 RESID 16 (H): 2.398 0.434 -0.464 -0.831 1.176 0.104 RESID 17 (N): 1.889 0.165 -0.872 -0.701 -0.129 0.683 RESID 18 (D): -3.457 0.142 1.437 -0.367 -1.987 -0.054 RESID 19 (C): -0.880 0.158 -1.399 -3.311 7.030 -0.357 RESID 20 (C): -1.242 0.343 0.693 -3.705 11.767 0.561 RESID 21 (G): 4.229 ----- -1.151 1.492 ----- 1.071 RESID 22 (S): 6.897 0.124 -3.975 -0.438 2.115 0.981 RESID 23 (C): -0.607 0.251 -3.556 -3.735 12.408 -0.023 RESID 24 (L): 4.239 0.086 -0.100 0.772 -0.849 -0.054 RESID 25 (C): -1.917 0.658 -1.430 -4.003 18.489 -0.112 RESID 26 (S): -1.813 0.093 -0.852 0.592 0.013 0.108 RESID 27 (N): -5.415 0.071 -1.292 1.415 0.313 -0.034 RESID 28 (G): -0.295 ----- ----- 0.972 ----- 0.684 RESID 29 (P): ----- 0.176 -0.243 0.475 -0.263 ----- RESID 30 (I): 3.406 -0.278 -0.417 0.800 1.254 0.012 RESID 31 (A): -3.939 -0.005 -1.461 0.021 -0.573 -0.485 RESID 32 (R): -0.113 -0.328 ----- 0.458 0.503 -0.523 RESID 33 (P): ----- -0.360 -0.614 0.453 -0.078 ----- RESID 34 (W): -1.828 0.290 -2.103 -0.688 -0.579 -0.827 RESID 35 (E): 4.132 -0.155 -2.052 -0.238 -2.391 0.029 RESID 36 (M): -0.447 -0.125 0.660 1.185 -1.095 -0.170 RESID 37 (M): -4.467 0.043 -0.414 0.712 0.005 -0.396 RESID 38 (V): -9.061 0.225 0.504 0.227 2.972 -0.635 RESID 39 (G): 0.240 ----- -0.945 0.399 ----- 0.653 RESID 40 (N): 0.381 0.044 -0.206 2.486 -0.057 0.487 RESID 41 (C): 1.331 0.816 -1.297 -1.909 19.396 0.007 RESID 42 (M): 0.216 0.412 0.435 0.339 0.089 0.491 RESID 43 (C): 3.820 1.125 0.715 -6.766 8.851 1.184 RESID 44 (G): 5.907 ----- ----- 1.770 ----- 1.954 RESID 45 (P): ----- 0.010 -0.654 0.121 -0.701 ----- RESID 46 (K): -0.703 -0.139 -0.992 0.696 0.872 0.175 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 42 Average Difference: 0.106 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 50 Average Difference: -0.125 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 42 Average Difference: 0.929 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.802 ppm Count: 45 Average Difference: 0.235 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 6.425 ppm Count: 40 Average Difference: -2.632 +/- 5.936 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 42 Average Difference: -0.174 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.746 -1.722 RESID 2 (K): HA 4.529 4.529 4.426 0.103 RESID 2 (K): C 175.284 175.284 175.573 -0.289 RESID 2 (K): CA 56.758 56.758 56.258 0.500 RESID 2 (K): CB 33.354 33.354 33.431 -0.077 RESID 2 (K): H 8.776 8.776 8.148 0.628 RESID 3 (E): N 122.436 122.436 121.501 0.935 RESID 3 (E): HA 4.604 4.604 4.612 -0.008 RESID 3 (E): C 174.367 174.367 175.762 -1.395 RESID 3 (E): CA 55.921 55.921 55.825 0.096 RESID 3 (E): CB 29.309 29.309 29.606 -0.297 RESID 3 (E): H 8.583 8.583 8.593 -0.010 RESID 4 (C): N 117.664 117.664 121.207 -3.543 RESID 4 (C): HA 4.986 4.986 4.873 0.113 RESID 4 (C): C 172.658 172.658 174.463 -1.805 RESID 4 (C): CA 54.150 54.150 56.704 -2.554 RESID 4 (C): CB 42.390 42.390 29.906 12.484 RESID 4 (C): H 8.165 8.165 8.450 -0.285 RESID 5 (M): N 118.071 118.071 120.442 -2.371 RESID 5 (M): HA 4.863 4.863 4.909 -0.046 RESID 5 (M): C 175.055 175.055 176.040 -0.985 RESID 5 (M): CA 55.789 55.789 54.688 1.101 RESID 5 (M): CB 34.599 34.599 35.975 -1.376 RESID 5 (M): H 9.075 9.075 8.756 0.319 RESID 6 (T): N 116.953 116.953 113.325 3.628 RESID 6 (T): HA 4.224 4.224 4.486 -0.262 RESID 6 (T): C 174.188 174.188 174.045 0.143 RESID 6 (T): CA 61.777 61.777 60.580 1.197 RESID 6 (T): CB 70.305 70.305 69.703 0.602 RESID 6 (T): H 8.492 8.492 8.439 0.053 RESID 7 (D): N 123.270 123.270 118.022 5.248 RESID 7 (D): HA 4.096 4.096 4.218 -0.122 RESID 7 (D): C 175.284 175.284 177.109 -1.825 RESID 7 (D): CA 55.824 55.824 54.000 1.824 RESID 7 (D): CB 39.211 39.211 40.734 -1.523 RESID 7 (D): H 8.643 8.643 8.321 0.322 RESID 8 (G): N 111.423 111.423 110.599 0.824 RESID 8 (G): C 173.117 173.117 174.486 -1.369 RESID 8 (G): CA 45.100 45.100 45.045 0.054 RESID 8 (G): H 9.329 9.329 8.367 0.962 RESID 9 (T): N 116.646 116.646 120.061 -3.415 RESID 9 (T): HA 4.320 4.320 4.520 -0.200 RESID 9 (T): C 172.913 172.913 174.290 -1.377 RESID 9 (T): CA 63.312 63.312 62.373 0.939 RESID 9 (T): CB 70.010 70.010 69.527 0.483 RESID 9 (T): H 7.695 7.695 7.465 0.230 RESID 10 (V): N 127.413 127.413 127.858 -0.445 RESID 10 (V): HA 4.224 4.224 3.726 0.498 RESID 10 (V): C 173.194 173.194 176.113 -2.919 RESID 10 (V): CA 64.459 64.459 63.843 0.616 RESID 10 (V): CB 32.025 32.025 31.663 0.362 RESID 10 (V): H 8.605 8.605 8.643 -0.038 RESID 11 (C): N 120.712 120.712 123.220 -2.508 RESID 11 (C): HA 4.984 4.984 4.885 0.099 RESID 11 (C): C 169.701 169.701 173.371 -3.670 RESID 11 (C): CA 53.788 53.788 56.653 -2.865 RESID 11 (C): CB 49.168 49.168 31.104 18.064 RESID 11 (C): H 7.743 7.743 8.141 -0.398 RESID 12 (Y): N 117.867 117.867 120.381 -2.514 RESID 12 (Y): HA 4.967 4.967 4.824 0.143 RESID 12 (Y): C 175.577 175.577 176.804 -1.227 RESID 12 (Y): CA 56.738 56.738 57.292 -0.554 RESID 12 (Y): CB 40.474 40.474 41.724 -1.250 RESID 12 (Y): H 8.324 8.324 8.174 0.150 RESID 13 (I): N 122.840 122.840 124.136 -1.296 RESID 13 (I): HA 4.075 4.075 3.915 0.160 RESID 13 (I): C 175.629 175.629 176.624 -0.995 RESID 13 (I): CA 62.842 62.842 62.780 0.062 RESID 13 (I): CB 38.172 38.172 37.575 0.597 RESID 13 (I): H 8.502 8.502 8.803 -0.301 RESID 14 (H): N 117.156 117.156 118.228 -1.072 RESID 14 (H): HA 4.898 4.898 4.644 0.254 RESID 14 (H): C 173.219 173.219 174.498 -1.279 RESID 14 (H): CA 55.863 55.863 55.949 -0.086 RESID 14 (H): CB 28.348 28.348 29.351 -1.002 RESID 14 (H): H 8.437 8.437 8.167 0.270 RESID 15 (N): N 117.243 117.243 118.112 -0.869 RESID 15 (N): HA 4.937 4.937 4.789 0.148 RESID 15 (N): C 174.010 174.010 174.123 -0.113 RESID 15 (N): CA 53.123 53.123 53.138 -0.015 RESID 15 (N): CB 39.746 39.746 39.234 0.511 RESID 15 (N): H 7.934 7.934 7.626 0.308 RESID 16 (H): N 118.072 118.072 114.665 3.407 RESID 16 (H): HA 4.635 4.635 4.168 0.467 RESID 16 (H): C 173.449 173.449 174.022 -0.573 RESID 16 (H): CA 56.640 56.640 57.596 -0.956 RESID 16 (H): CB 28.451 28.451 27.347 1.104 RESID 16 (H): H 8.402 8.402 8.310 0.092 RESID 17 (N): N 120.144 120.144 117.723 2.421 RESID 17 (N): HA 4.915 4.915 4.731 0.184 RESID 17 (N): C 173.857 173.857 174.667 -0.810 RESID 17 (N): CA 53.517 53.517 54.130 -0.613 RESID 17 (N): CB 39.155 39.155 39.223 -0.068 RESID 17 (N): H 8.567 8.567 7.846 0.721 RESID 18 (D): N 121.570 121.570 125.013 -3.443 RESID 18 (D): HA 5.082 5.082 4.807 0.275 RESID 18 (D): C 175.565 175.565 174.009 1.556 RESID 18 (D): CA 53.337 53.337 53.206 0.131 RESID 18 (D): CB 40.035 40.035 41.940 -1.905 RESID 18 (D): H 8.623 8.623 8.627 -0.004 RESID 19 (C): N 119.788 119.788 121.770 -1.982 RESID 19 (C): HA 4.872 4.872 4.684 0.188 RESID 19 (C): C 174.188 174.188 175.624 -1.436 RESID 19 (C): CA 55.126 55.126 58.380 -3.253 RESID 19 (C): CB 36.169 36.169 29.278 6.891 RESID 19 (C): H 8.370 8.370 8.665 -0.295 RESID 20 (C): N 123.247 123.247 124.082 -0.835 RESID 20 (C): HA 4.608 4.608 4.285 0.323 RESID 20 (C): C 175.514 175.514 175.577 -0.063 RESID 20 (C): CA 57.344 57.344 60.606 -3.262 RESID 20 (C): CB 39.211 39.211 27.360 11.851 RESID 20 (C): H 9.556 9.556 8.942 0.614 RESID 21 (G): N 109.083 109.083 106.314 2.769 RESID 21 (G): C 171.945 171.945 172.906 -0.961 RESID 21 (G): CA 45.117 45.117 43.657 1.460 RESID 21 (G): H 8.968 8.968 7.933 1.035 RESID 22 (S): N 121.727 121.727 114.679 7.048 RESID 22 (S): HA 4.798 4.798 4.647 0.151 RESID 22 (S): C 170.670 170.670 174.578 -3.908 RESID 22 (S): CA 57.668 57.668 57.447 0.221 RESID 22 (S): CB 66.662 66.662 64.571 2.091 RESID 22 (S): H 9.116 9.116 8.089 1.027 RESID 23 (C): N 123.558 123.558 124.350 -0.792 RESID 23 (C): HA 4.946 4.946 4.702 0.244 RESID 23 (C): C 171.894 171.894 175.274 -3.380 RESID 23 (C): CA 55.865 55.865 59.557 -3.692 RESID 23 (C): CB 39.214 39.214 26.636 12.578 RESID 23 (C): H 8.848 8.848 8.861 -0.013 RESID 24 (L): N 131.578 131.578 127.185 4.393 RESID 24 (L): HA 4.746 4.746 4.680 0.066 RESID 24 (L): C 175.871 175.871 175.925 -0.054 RESID 24 (L): CA 54.601 54.601 53.804 0.797 RESID 24 (L): CB 43.222 43.222 44.579 -1.357 RESID 24 (L): H 8.582 8.582 8.631 -0.049 RESID 25 (C): N 122.657 122.657 124.546 -1.889 RESID 25 (C): HA 5.332 5.332 4.689 0.643 RESID 25 (C): C 173.806 173.806 175.133 -1.327 RESID 25 (C): CA 54.567 54.567 58.225 -3.658 RESID 25 (C): CB 45.295 45.295 26.752 18.543 RESID 25 (C): H 8.832 8.832 8.906 -0.074 RESID 26 (S): N 117.664 117.664 119.938 -2.274 RESID 26 (S): HA 4.648 4.648 4.487 0.161 RESID 26 (S): C 173.194 173.194 173.760 -0.566 RESID 26 (S): CA 58.458 58.458 58.632 -0.174 RESID 26 (S): CB 64.218 64.218 63.946 0.272 RESID 26 (S): H 8.550 8.550 8.415 0.135 RESID 27 (N): N 120.609 120.609 126.234 -5.625 RESID 27 (N): HA 4.954 4.954 4.918 0.036 RESID 27 (N): C 174.341 174.341 175.711 -1.370 RESID 27 (N): CA 53.498 53.498 51.860 1.638 RESID 27 (N): CB 39.401 39.401 39.560 -0.159 RESID 27 (N): H 8.663 8.663 8.699 -0.036 RESID 28 (G): N 109.128 109.128 109.525 -0.397 RESID 28 (G): CA 45.293 45.293 44.364 0.929 RESID 28 (G): H 8.232 8.232 7.735 0.497 RESID 29 (P): HA 4.573 4.573 4.403 0.170 RESID 29 (P): C 176.100 176.100 176.144 -0.044 RESID 29 (P): CA 63.446 63.446 63.160 0.286 RESID 29 (P): CB 32.141 32.141 32.111 0.030 RESID 30 (I): N 120.101 120.101 117.594 2.507 RESID 30 (I): HA 4.258 4.258 4.540 -0.282 RESID 30 (I): C 174.928 174.928 175.242 -0.314 RESID 30 (I): CA 61.164 61.164 60.486 0.678 RESID 30 (I): CB 39.008 39.008 38.954 0.054 RESID 30 (I): H 8.059 8.059 8.061 -0.002 RESID 31 (A): N 127.003 127.003 130.327 -3.324 RESID 31 (A): HA 4.432 4.432 4.448 -0.016 RESID 31 (A): C 176.355 176.355 177.685 -1.330 RESID 31 (A): CA 52.896 52.896 52.572 0.324 RESID 31 (A): CB 19.465 19.465 19.893 -0.428 RESID 31 (A): H 8.303 8.303 8.689 -0.386 RESID 32 (R): N 118.980 118.980 120.035 -1.055 RESID 32 (R): HA 4.479 4.479 4.829 -0.350 RESID 32 (R): CA 53.593 53.593 53.106 0.487 RESID 32 (R): CB 30.351 30.351 30.574 -0.223 RESID 32 (R): H 7.910 7.910 8.290 -0.380 RESID 33 (P): HA 4.389 4.389 4.772 -0.383 RESID 33 (P): C 175.947 175.947 176.976 -1.029 RESID 33 (P): CA 64.559 64.559 64.178 0.381 RESID 33 (P): CB 31.935 31.935 31.986 -0.051 RESID 34 (W): N 116.547 116.547 119.933 -3.386 RESID 34 (W): HA 4.770 4.770 4.524 0.245 RESID 34 (W): C 175.488 175.488 177.422 -1.934 RESID 34 (W): CA 57.887 57.887 59.520 -1.633 RESID 34 (W): CB 28.588 28.588 29.453 -0.865 RESID 34 (W): H 7.479 7.479 8.527 -1.048 RESID 35 (E): N 120.618 120.618 116.944 3.674 RESID 35 (E): HA 4.382 4.382 4.559 -0.177 RESID 35 (E): C 174.902 174.902 177.124 -2.222 RESID 35 (E): CA 56.567 56.567 56.615 -0.048 RESID 35 (E): CB 29.320 29.320 31.340 -2.020 RESID 35 (E): H 7.817 7.817 7.842 -0.025 RESID 36 (M): N 119.553 119.553 121.765 -2.212 RESID 36 (M): HA 4.535 4.535 4.784 -0.249 RESID 36 (M): C 175.182 175.182 174.565 0.617 RESID 36 (M): CA 56.026 56.026 54.531 1.495 RESID 36 (M): CB 33.032 33.032 33.356 -0.324 RESID 36 (M): H 8.132 8.132 8.216 -0.084 RESID 37 (M): N 120.609 120.609 125.998 -5.389 RESID 37 (M): HA 4.629 4.629 4.695 -0.066 RESID 37 (M): C 175.081 175.081 174.925 0.156 RESID 37 (M): CA 56.043 56.043 54.704 1.339 RESID 37 (M): CB 33.041 33.041 32.789 0.252 RESID 37 (M): H 8.289 8.289 8.702 -0.413 RESID 38 (V): N 119.594 119.594 125.943 -6.349 RESID 38 (V): HA 4.338 4.338 4.376 -0.038 RESID 38 (V): C 175.335 175.335 175.674 -0.339 RESID 38 (V): CA 62.647 62.647 61.250 1.397 RESID 38 (V): CB 32.887 32.887 33.716 -0.829 RESID 38 (V): H 8.054 8.054 8.366 -0.312 RESID 39 (G): N 111.351 111.351 114.068 -2.717 RESID 39 (G): C 172.429 172.429 174.115 -1.686 RESID 39 (G): CA 45.473 45.473 45.405 0.068 RESID 39 (G): H 8.329 8.329 8.679 -0.350 RESID 40 (N): N 118.075 118.075 119.373 -1.298 RESID 40 (N): HA 4.945 4.945 4.542 0.403 RESID 40 (N): C 173.984 173.984 174.349 -0.365 RESID 40 (N): CA 53.754 53.754 52.968 0.786 RESID 40 (N): CB 39.972 39.972 38.666 1.306 RESID 40 (N): H 8.359 8.359 7.940 0.419 RESID 41 (C): N 120.609 120.609 118.151 2.458 RESID 41 (C): HA 5.538 5.538 4.879 0.659 RESID 41 (C): C 172.689 172.689 174.199 -1.510 RESID 41 (C): CA 56.317 56.317 58.382 -2.065 RESID 41 (C): CB 48.409 48.409 29.325 19.084 RESID 41 (C): H 8.653 8.653 8.579 0.074 RESID 42 (M): N 120.998 120.998 120.228 0.770 RESID 42 (M): HA 5.164 5.164 4.767 0.397 RESID 42 (M): C 175.208 175.208 174.745 0.463 RESID 42 (M): CA 54.853 54.853 54.476 0.377 RESID 42 (M): CB 37.960 37.960 37.928 0.032 RESID 42 (M): H 8.967 8.967 8.368 0.599 RESID 43 (C): N 122.297 122.297 118.431 3.866 RESID 43 (C): HA 5.505 5.505 4.385 1.120 RESID 43 (C): C 175.820 175.820 175.089 0.731 RESID 43 (C): CA 53.494 53.494 60.291 -6.797 RESID 43 (C): CB 35.707 35.707 26.880 8.827 RESID 43 (C): H 9.478 9.478 8.289 1.189 RESID 44 (G): N 114.932 114.932 109.094 5.838 RESID 44 (G): CA 45.625 45.625 43.903 1.722 RESID 44 (G): H 9.712 9.712 7.783 1.929 RESID 45 (P): HA 4.616 4.616 4.524 0.092 RESID 45 (P): C 175.386 175.386 176.185 -0.799 RESID 45 (P): CA 62.940 62.940 62.810 0.129 RESID 45 (P): CB 32.225 32.225 32.591 -0.366 RESID 46 (K): N 121.021 121.021 121.684 -0.663 RESID 46 (K): HA 4.278 4.278 4.425 -0.147 RESID 46 (K): C 174.902 174.902 175.905 -1.003 RESID 46 (K): CA 56.807 56.807 56.018 0.789 RESID 46 (K): CB 33.533 33.533 32.804 0.729 RESID 46 (K): H 8.421 8.421 8.201 0.220 N HA C CA CB H RESID 3 (E): 0.935 -0.008 -1.395 0.096 -0.297 -0.010 RESID 4 (C): -3.543 0.113 -1.805 -2.554 12.484 -0.285 RESID 5 (M): -2.371 -0.046 -0.985 1.101 -1.376 0.319 RESID 6 (T): 3.628 -0.262 0.143 1.197 0.602 0.053 RESID 7 (D): 5.248 -0.122 -1.825 1.824 -1.523 0.322 RESID 8 (G): 0.824 ----- -1.369 0.054 ----- 0.962 RESID 9 (T): -3.415 -0.200 -1.377 0.939 0.483 0.230 RESID 10 (V): -0.445 0.498 -2.919 0.616 0.362 -0.038 RESID 11 (C): -2.508 0.099 -3.670 -2.865 18.064 -0.398 RESID 12 (Y): -2.514 0.143 -1.227 -0.554 -1.250 0.150 RESID 13 (I): -1.296 0.160 -0.995 0.062 0.597 -0.301 RESID 14 (H): -1.072 0.254 -1.279 -0.086 -1.002 0.270 RESID 15 (N): -0.869 0.148 -0.113 -0.015 0.511 0.308 RESID 16 (H): 3.407 0.467 -0.573 -0.956 1.104 0.092 RESID 17 (N): 2.421 0.184 -0.810 -0.613 -0.068 0.721 RESID 18 (D): -3.443 0.275 1.556 0.131 -1.905 -0.004 RESID 19 (C): -1.982 0.188 -1.436 -3.253 6.891 -0.295 RESID 20 (C): -0.835 0.323 -0.063 -3.262 11.851 0.614 RESID 21 (G): 2.769 ----- -0.961 1.460 ----- 1.035 RESID 22 (S): 7.048 0.151 -3.908 0.221 2.091 1.027 RESID 23 (C): -0.792 0.244 -3.380 -3.692 12.578 -0.013 RESID 24 (L): 4.393 0.066 -0.054 0.797 -1.357 -0.049 RESID 25 (C): -1.889 0.643 -1.327 -3.658 18.543 -0.074 RESID 26 (S): -2.274 0.161 -0.566 -0.174 0.272 0.135 RESID 27 (N): -5.625 0.036 -1.370 1.638 -0.159 -0.036 RESID 28 (G): -0.397 ----- ----- 0.929 ----- 0.497 RESID 29 (P): ----- 0.170 -0.044 0.286 0.030 ----- RESID 30 (I): 2.507 -0.282 -0.314 0.678 0.054 -0.002 RESID 31 (A): -3.324 -0.016 -1.330 0.324 -0.428 -0.386 RESID 32 (R): -1.055 -0.350 ----- 0.487 -0.223 -0.380 RESID 33 (P): ----- -0.383 -1.029 0.381 -0.051 ----- RESID 34 (W): -3.386 0.245 -1.934 -1.633 -0.865 -1.048 RESID 35 (E): 3.674 -0.177 -2.222 -0.048 -2.020 -0.025 RESID 36 (M): -2.212 -0.249 0.617 1.495 -0.324 -0.084 RESID 37 (M): -5.389 -0.066 0.156 1.339 0.252 -0.413 RESID 38 (V): -6.349 -0.038 -0.339 1.397 -0.829 -0.312 RESID 39 (G): -2.717 ----- -1.686 0.068 ----- -0.350 RESID 40 (N): -1.298 0.403 -0.365 0.786 1.306 0.419 RESID 41 (C): 2.458 0.659 -1.510 -2.065 19.084 0.074 RESID 42 (M): 0.770 0.397 0.463 0.377 0.032 0.599 RESID 43 (C): 3.866 1.120 0.731 -6.797 8.827 1.189 RESID 44 (G): 5.838 ----- ----- 1.722 ----- 1.929 RESID 45 (P): ----- 0.092 -0.799 0.129 -0.366 ----- RESID 46 (K): -0.663 -0.147 -1.003 0.789 0.729 0.220 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 42 Average Difference: 0.324 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 50 Average Difference: -0.135 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.515 ppm Count: 42 Average Difference: 1.014 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.783 ppm Count: 45 Average Difference: 0.231 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 6.407 ppm Count: 40 Average Difference: -2.566 +/- 5.946 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 42 Average Difference: -0.174 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.825 -1.801 RESID 2 (K): HA 4.529 4.529 4.232 0.297 RESID 2 (K): C 175.284 175.284 175.857 -0.573 RESID 2 (K): CA 56.758 56.758 56.903 -0.145 RESID 2 (K): CB 33.354 33.354 33.042 0.312 RESID 2 (K): H 8.776 8.776 7.905 0.871 RESID 3 (E): N 122.436 122.436 125.186 -2.750 RESID 3 (E): HA 4.604 4.604 4.448 0.156 RESID 3 (E): C 174.367 174.367 176.109 -1.742 RESID 3 (E): CA 55.921 55.921 55.627 0.294 RESID 3 (E): CB 29.309 29.309 28.619 0.691 RESID 3 (E): H 8.583 8.583 8.584 -0.001 RESID 4 (C): N 117.664 117.664 119.810 -2.146 RESID 4 (C): HA 4.986 4.986 5.038 -0.052 RESID 4 (C): C 172.658 172.658 173.953 -1.295 RESID 4 (C): CA 54.150 54.150 56.018 -1.868 RESID 4 (C): CB 42.390 42.390 30.407 11.983 RESID 4 (C): H 8.165 8.165 8.246 -0.081 RESID 5 (M): N 118.071 118.071 119.501 -1.430 RESID 5 (M): HA 4.863 4.863 4.910 -0.047 RESID 5 (M): C 175.055 175.055 175.981 -0.926 RESID 5 (M): CA 55.789 55.789 54.524 1.265 RESID 5 (M): CB 34.599 34.599 35.367 -0.768 RESID 5 (M): H 9.075 9.075 8.748 0.327 RESID 6 (T): N 116.953 116.953 113.120 3.833 RESID 6 (T): HA 4.224 4.224 4.561 -0.337 RESID 6 (T): C 174.188 174.188 174.189 -0.001 RESID 6 (T): CA 61.777 61.777 60.398 1.379 RESID 6 (T): CB 70.305 70.305 70.026 0.279 RESID 6 (T): H 8.492 8.492 8.463 0.029 RESID 7 (D): N 123.270 123.270 118.702 4.568 RESID 7 (D): HA 4.096 4.096 4.248 -0.152 RESID 7 (D): C 175.284 175.284 177.036 -1.752 RESID 7 (D): CA 55.824 55.824 54.902 0.922 RESID 7 (D): CB 39.211 39.211 40.855 -1.644 RESID 7 (D): H 8.643 8.643 8.388 0.255 RESID 8 (G): N 111.423 111.423 110.004 1.419 RESID 8 (G): C 173.117 173.117 174.546 -1.429 RESID 8 (G): CA 45.100 45.100 44.975 0.125 RESID 8 (G): H 9.329 9.329 8.428 0.901 RESID 9 (T): N 116.646 116.646 119.973 -3.327 RESID 9 (T): HA 4.320 4.320 4.501 -0.181 RESID 9 (T): C 172.913 172.913 174.341 -1.428 RESID 9 (T): CA 63.312 63.312 62.307 1.005 RESID 9 (T): CB 70.010 70.010 69.557 0.453 RESID 9 (T): H 7.695 7.695 7.492 0.203 RESID 10 (V): N 127.413 127.413 127.641 -0.228 RESID 10 (V): HA 4.224 4.224 3.666 0.558 RESID 10 (V): C 173.194 173.194 176.099 -2.905 RESID 10 (V): CA 64.459 64.459 64.552 -0.093 RESID 10 (V): CB 32.025 32.025 31.654 0.372 RESID 10 (V): H 8.605 8.605 8.649 -0.044 RESID 11 (C): N 120.712 120.712 123.362 -2.650 RESID 11 (C): HA 4.984 4.984 4.822 0.162 RESID 11 (C): C 169.701 169.701 173.264 -3.563 RESID 11 (C): CA 53.788 53.788 56.535 -2.747 RESID 11 (C): CB 49.168 49.168 31.107 18.061 RESID 11 (C): H 7.743 7.743 8.068 -0.325 RESID 12 (Y): N 117.867 117.867 120.293 -2.426 RESID 12 (Y): HA 4.967 4.967 4.817 0.150 RESID 12 (Y): C 175.577 175.577 176.829 -1.252 RESID 12 (Y): CA 56.738 56.738 57.276 -0.538 RESID 12 (Y): CB 40.474 40.474 41.752 -1.278 RESID 12 (Y): H 8.324 8.324 8.125 0.199 RESID 13 (I): N 122.840 122.840 124.110 -1.270 RESID 13 (I): HA 4.075 4.075 3.929 0.146 RESID 13 (I): C 175.629 175.629 176.639 -1.010 RESID 13 (I): CA 62.842 62.842 62.795 0.047 RESID 13 (I): CB 38.172 38.172 37.611 0.561 RESID 13 (I): H 8.502 8.502 8.858 -0.356 RESID 14 (H): N 117.156 117.156 118.256 -1.100 RESID 14 (H): HA 4.898 4.898 4.600 0.298 RESID 14 (H): C 173.219 173.219 174.411 -1.192 RESID 14 (H): CA 55.863 55.863 55.854 0.009 RESID 14 (H): CB 28.348 28.348 29.261 -0.913 RESID 14 (H): H 8.437 8.437 8.158 0.279 RESID 15 (N): N 117.243 117.243 118.093 -0.850 RESID 15 (N): HA 4.937 4.937 4.694 0.243 RESID 15 (N): C 174.010 174.010 174.050 -0.040 RESID 15 (N): CA 53.123 53.123 53.023 0.101 RESID 15 (N): CB 39.746 39.746 39.208 0.538 RESID 15 (N): H 7.934 7.934 7.585 0.349 RESID 16 (H): N 118.072 118.072 114.628 3.444 RESID 16 (H): HA 4.635 4.635 4.179 0.456 RESID 16 (H): C 173.449 173.449 174.038 -0.589 RESID 16 (H): CA 56.640 56.640 57.540 -0.900 RESID 16 (H): CB 28.451 28.451 27.172 1.279 RESID 16 (H): H 8.402 8.402 8.300 0.102 RESID 17 (N): N 120.144 120.144 118.411 1.733 RESID 17 (N): HA 4.915 4.915 4.732 0.182 RESID 17 (N): C 173.857 173.857 174.746 -0.889 RESID 17 (N): CA 53.517 53.517 54.212 -0.695 RESID 17 (N): CB 39.155 39.155 39.264 -0.109 RESID 17 (N): H 8.567 8.567 7.863 0.704 RESID 18 (D): N 121.570 121.570 125.056 -3.486 RESID 18 (D): HA 5.082 5.082 4.941 0.141 RESID 18 (D): C 175.565 175.565 174.135 1.430 RESID 18 (D): CA 53.337 53.337 53.647 -0.310 RESID 18 (D): CB 40.035 40.035 41.772 -1.737 RESID 18 (D): H 8.623 8.623 8.683 -0.060 RESID 19 (C): N 119.788 119.788 120.583 -0.795 RESID 19 (C): HA 4.872 4.872 4.719 0.153 RESID 19 (C): C 174.188 174.188 175.621 -1.433 RESID 19 (C): CA 55.126 55.126 58.545 -3.419 RESID 19 (C): CB 36.169 36.169 29.214 6.955 RESID 19 (C): H 8.370 8.370 8.722 -0.352 RESID 20 (C): N 123.247 123.247 124.380 -1.133 RESID 20 (C): HA 4.608 4.608 4.309 0.299 RESID 20 (C): C 175.514 175.514 175.417 0.097 RESID 20 (C): CA 57.344 57.344 60.551 -3.207 RESID 20 (C): CB 39.211 39.211 27.326 11.885 RESID 20 (C): H 9.556 9.556 9.047 0.509 RESID 21 (G): N 109.083 109.083 106.364 2.719 RESID 21 (G): C 171.945 171.945 173.005 -1.060 RESID 21 (G): CA 45.117 45.117 43.877 1.240 RESID 21 (G): H 8.968 8.968 7.980 0.988 RESID 22 (S): N 121.727 121.727 114.673 7.054 RESID 22 (S): HA 4.798 4.798 4.682 0.116 RESID 22 (S): C 170.670 170.670 174.791 -4.121 RESID 22 (S): CA 57.668 57.668 57.902 -0.234 RESID 22 (S): CB 66.662 66.662 64.594 2.067 RESID 22 (S): H 9.116 9.116 8.057 1.059 RESID 23 (C): N 123.558 123.558 124.598 -1.040 RESID 23 (C): HA 4.946 4.946 4.686 0.260 RESID 23 (C): C 171.894 171.894 175.259 -3.365 RESID 23 (C): CA 55.865 55.865 59.630 -3.765 RESID 23 (C): CB 39.214 39.214 26.829 12.385 RESID 23 (C): H 8.848 8.848 8.868 -0.020 RESID 24 (L): N 131.578 131.578 127.344 4.234 RESID 24 (L): HA 4.746 4.746 4.659 0.087 RESID 24 (L): C 175.871 175.871 175.964 -0.093 RESID 24 (L): CA 54.601 54.601 53.818 0.783 RESID 24 (L): CB 43.222 43.222 44.102 -0.880 RESID 24 (L): H 8.582 8.582 8.655 -0.073 RESID 25 (C): N 122.657 122.657 124.906 -2.249 RESID 25 (C): HA 5.332 5.332 4.649 0.683 RESID 25 (C): C 173.806 173.806 175.306 -1.500 RESID 25 (C): CA 54.567 54.567 58.299 -3.732 RESID 25 (C): CB 45.295 45.295 26.782 18.513 RESID 25 (C): H 8.832 8.832 8.906 -0.074 RESID 26 (S): N 117.664 117.664 120.003 -2.339 RESID 26 (S): HA 4.648 4.648 4.435 0.213 RESID 26 (S): C 173.194 173.194 174.015 -0.821 RESID 26 (S): CA 58.458 58.458 58.711 -0.253 RESID 26 (S): CB 64.218 64.218 63.939 0.279 RESID 26 (S): H 8.550 8.550 8.367 0.183 RESID 27 (N): N 120.609 120.609 126.518 -5.909 RESID 27 (N): HA 4.954 4.954 4.852 0.102 RESID 27 (N): C 174.341 174.341 175.632 -1.291 RESID 27 (N): CA 53.498 53.498 51.949 1.549 RESID 27 (N): CB 39.401 39.401 39.186 0.215 RESID 27 (N): H 8.663 8.663 8.542 0.121 RESID 28 (G): N 109.128 109.128 109.117 0.011 RESID 28 (G): CA 45.293 45.293 44.350 0.943 RESID 28 (G): H 8.232 8.232 7.711 0.521 RESID 29 (P): HA 4.573 4.573 4.379 0.194 RESID 29 (P): C 176.100 176.100 176.339 -0.239 RESID 29 (P): CA 63.446 63.446 63.158 0.288 RESID 29 (P): CB 32.141 32.141 32.201 -0.060 RESID 30 (I): N 120.101 120.101 123.826 -3.725 RESID 30 (I): HA 4.258 4.258 4.257 0.001 RESID 30 (I): C 174.928 174.928 176.095 -1.167 RESID 30 (I): CA 61.164 61.164 61.054 0.110 RESID 30 (I): CB 39.008 39.008 37.383 1.625 RESID 30 (I): H 8.059 8.059 8.441 -0.382 RESID 31 (A): N 127.003 127.003 130.865 -3.862 RESID 31 (A): HA 4.432 4.432 4.467 -0.035 RESID 31 (A): C 176.355 176.355 177.252 -0.897 RESID 31 (A): CA 52.896 52.896 52.517 0.379 RESID 31 (A): CB 19.465 19.465 20.097 -0.632 RESID 31 (A): H 8.303 8.303 8.856 -0.553 RESID 32 (R): N 118.980 118.980 119.063 -0.083 RESID 32 (R): HA 4.479 4.479 4.745 -0.266 RESID 32 (R): CA 53.593 53.593 53.932 -0.339 RESID 32 (R): CB 30.351 30.351 30.520 -0.169 RESID 32 (R): H 7.910 7.910 8.219 -0.309 RESID 33 (P): HA 4.389 4.389 4.831 -0.442 RESID 33 (P): C 175.947 175.947 176.923 -0.976 RESID 33 (P): CA 64.559 64.559 64.098 0.461 RESID 33 (P): CB 31.935 31.935 32.045 -0.110 RESID 34 (W): N 116.547 116.547 119.430 -2.883 RESID 34 (W): HA 4.770 4.770 4.531 0.239 RESID 34 (W): C 175.488 175.488 177.427 -1.939 RESID 34 (W): CA 57.887 57.887 59.110 -1.223 RESID 34 (W): CB 28.588 28.588 29.183 -0.595 RESID 34 (W): H 7.479 7.479 8.322 -0.843 RESID 35 (E): N 120.618 120.618 116.682 3.936 RESID 35 (E): HA 4.382 4.382 4.447 -0.065 RESID 35 (E): C 174.902 174.902 176.814 -1.912 RESID 35 (E): CA 56.567 56.567 57.149 -0.582 RESID 35 (E): CB 29.320 29.320 30.839 -1.519 RESID 35 (E): H 7.817 7.817 7.786 0.031 RESID 36 (M): N 119.553 119.553 119.362 0.191 RESID 36 (M): HA 4.535 4.535 4.587 -0.052 RESID 36 (M): C 175.182 175.182 174.512 0.670 RESID 36 (M): CA 56.026 56.026 55.561 0.465 RESID 36 (M): CB 33.032 33.032 35.381 -2.349 RESID 36 (M): H 8.132 8.132 7.421 0.711 RESID 37 (M): N 120.609 120.609 125.048 -4.439 RESID 37 (M): HA 4.629 4.629 4.570 0.059 RESID 37 (M): C 175.081 175.081 176.076 -0.995 RESID 37 (M): CA 56.043 56.043 55.980 0.062 RESID 37 (M): CB 33.041 33.041 32.506 0.535 RESID 37 (M): H 8.289 8.289 8.667 -0.378 RESID 38 (V): N 119.594 119.594 120.674 -1.080 RESID 38 (V): HA 4.338 4.338 4.435 -0.097 RESID 38 (V): C 175.335 175.335 175.700 -0.365 RESID 38 (V): CA 62.647 62.647 61.115 1.532 RESID 38 (V): CB 32.887 32.887 31.740 1.147 RESID 38 (V): H 8.054 8.054 8.280 -0.226 RESID 39 (G): N 111.351 111.351 108.277 3.074 RESID 39 (G): C 172.429 172.429 173.909 -1.480 RESID 39 (G): CA 45.473 45.473 44.567 0.906 RESID 39 (G): H 8.329 8.329 7.850 0.479 RESID 40 (N): N 118.075 118.075 116.074 2.001 RESID 40 (N): HA 4.945 4.945 4.895 0.050 RESID 40 (N): C 173.984 173.984 173.784 0.200 RESID 40 (N): CA 53.754 53.754 51.392 2.362 RESID 40 (N): CB 39.972 39.972 39.918 0.054 RESID 40 (N): H 8.359 8.359 7.459 0.900 RESID 41 (C): N 120.609 120.609 118.959 1.650 RESID 41 (C): HA 5.538 5.538 4.903 0.635 RESID 41 (C): C 172.689 172.689 173.960 -1.271 RESID 41 (C): CA 56.317 56.317 58.377 -2.060 RESID 41 (C): CB 48.409 48.409 28.264 20.145 RESID 41 (C): H 8.653 8.653 8.705 -0.052 RESID 42 (M): N 120.998 120.998 120.983 0.015 RESID 42 (M): HA 5.164 5.164 4.729 0.435 RESID 42 (M): C 175.208 175.208 174.875 0.333 RESID 42 (M): CA 54.853 54.853 54.480 0.373 RESID 42 (M): CB 37.960 37.960 37.675 0.285 RESID 42 (M): H 8.967 8.967 8.458 0.509 RESID 43 (C): N 122.297 122.297 118.503 3.794 RESID 43 (C): HA 5.505 5.505 4.368 1.137 RESID 43 (C): C 175.820 175.820 175.193 0.627 RESID 43 (C): CA 53.494 53.494 60.319 -6.825 RESID 43 (C): CB 35.707 35.707 26.808 8.899 RESID 43 (C): H 9.478 9.478 8.276 1.202 RESID 44 (G): N 114.932 114.932 109.004 5.928 RESID 44 (G): CA 45.625 45.625 43.790 1.835 RESID 44 (G): H 9.712 9.712 7.745 1.967 RESID 45 (P): HA 4.616 4.616 4.554 0.062 RESID 45 (P): C 175.386 175.386 176.012 -0.626 RESID 45 (P): CA 62.940 62.940 62.736 0.204 RESID 45 (P): CB 32.225 32.225 32.976 -0.751 RESID 46 (K): N 121.021 121.021 122.468 -1.447 RESID 46 (K): HA 4.278 4.278 4.395 -0.117 RESID 46 (K): C 174.902 174.902 176.585 -1.683 RESID 46 (K): CA 56.807 56.807 55.881 0.926 RESID 46 (K): CB 33.533 33.533 33.189 0.344 RESID 46 (K): H 8.421 8.421 8.289 0.132 N HA C CA CB H RESID 3 (E): -2.750 0.156 -1.742 0.294 0.691 -0.001 RESID 4 (C): -2.146 -0.052 -1.295 -1.868 11.983 -0.081 RESID 5 (M): -1.430 -0.047 -0.926 1.265 -0.768 0.327 RESID 6 (T): 3.833 -0.337 -0.001 1.379 0.279 0.029 RESID 7 (D): 4.568 -0.152 -1.752 0.922 -1.644 0.255 RESID 8 (G): 1.419 ----- -1.429 0.125 ----- 0.901 RESID 9 (T): -3.327 -0.181 -1.428 1.005 0.453 0.203 RESID 10 (V): -0.228 0.558 -2.905 -0.093 0.372 -0.044 RESID 11 (C): -2.650 0.162 -3.563 -2.747 18.061 -0.325 RESID 12 (Y): -2.426 0.150 -1.252 -0.538 -1.278 0.199 RESID 13 (I): -1.270 0.146 -1.010 0.047 0.561 -0.356 RESID 14 (H): -1.100 0.298 -1.192 0.009 -0.913 0.279 RESID 15 (N): -0.850 0.243 -0.040 0.101 0.538 0.349 RESID 16 (H): 3.444 0.456 -0.589 -0.900 1.279 0.102 RESID 17 (N): 1.733 0.182 -0.889 -0.695 -0.109 0.704 RESID 18 (D): -3.486 0.141 1.430 -0.310 -1.737 -0.060 RESID 19 (C): -0.795 0.153 -1.433 -3.419 6.955 -0.352 RESID 20 (C): -1.133 0.299 0.097 -3.207 11.885 0.509 RESID 21 (G): 2.719 ----- -1.060 1.240 ----- 0.988 RESID 22 (S): 7.054 0.116 -4.121 -0.234 2.067 1.059 RESID 23 (C): -1.040 0.260 -3.365 -3.765 12.385 -0.020 RESID 24 (L): 4.234 0.087 -0.093 0.783 -0.880 -0.073 RESID 25 (C): -2.249 0.683 -1.500 -3.732 18.513 -0.074 RESID 26 (S): -2.339 0.213 -0.821 -0.253 0.279 0.183 RESID 27 (N): -5.909 0.102 -1.291 1.549 0.215 0.121 RESID 28 (G): 0.011 ----- ----- 0.943 ----- 0.521 RESID 29 (P): ----- 0.194 -0.239 0.288 -0.060 ----- RESID 30 (I): -3.725 0.001 -1.167 0.110 1.625 -0.382 RESID 31 (A): -3.862 -0.035 -0.897 0.379 -0.632 -0.553 RESID 32 (R): -0.083 -0.266 ----- -0.339 -0.169 -0.309 RESID 33 (P): ----- -0.442 -0.976 0.461 -0.110 ----- RESID 34 (W): -2.883 0.239 -1.939 -1.223 -0.595 -0.843 RESID 35 (E): 3.936 -0.065 -1.912 -0.582 -1.519 0.031 RESID 36 (M): 0.191 -0.052 0.670 0.465 -2.349 0.711 RESID 37 (M): -4.439 0.059 -0.995 0.062 0.535 -0.378 RESID 38 (V): -1.080 -0.097 -0.365 1.532 1.147 -0.226 RESID 39 (G): 3.074 ----- -1.480 0.906 ----- 0.479 RESID 40 (N): 2.001 0.050 0.200 2.362 0.054 0.900 RESID 41 (C): 1.650 0.635 -1.271 -2.060 20.145 -0.052 RESID 42 (M): 0.015 0.435 0.333 0.373 0.285 0.509 RESID 43 (C): 3.794 1.137 0.627 -6.825 8.899 1.202 RESID 44 (G): 5.928 ----- ----- 1.835 ----- 1.967 RESID 45 (P): ----- 0.062 -0.626 0.204 -0.751 ----- RESID 46 (K): -1.447 -0.117 -1.683 0.926 0.344 0.132 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 42 Average Difference: 0.115 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 50 Average Difference: -0.142 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 42 Average Difference: 1.059 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.767 ppm Count: 45 Average Difference: 0.297 +/- 1.761 ppm DATA CS_STAT_INFO CB RMS: 6.464 ppm Count: 40 Average Difference: -2.659 +/- 5.967 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 42 Average Difference: -0.224 +/- 0.543 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 125.126 -3.102 RESID 2 (K): HA 4.529 4.529 4.424 0.105 RESID 2 (K): C 175.284 175.284 176.729 -1.445 RESID 2 (K): CA 56.758 56.758 56.272 0.486 RESID 2 (K): CB 33.354 33.354 33.243 0.111 RESID 2 (K): H 8.776 8.776 8.584 0.192 RESID 3 (E): N 122.436 122.436 124.264 -1.828 RESID 3 (E): HA 4.604 4.604 4.371 0.233 RESID 3 (E): C 174.367 174.367 175.858 -1.491 RESID 3 (E): CA 55.921 55.921 56.172 -0.251 RESID 3 (E): CB 29.309 29.309 27.930 1.379 RESID 3 (E): H 8.583 8.583 8.641 -0.058 RESID 4 (C): N 117.664 117.664 118.315 -0.651 RESID 4 (C): HA 4.986 4.986 5.026 -0.040 RESID 4 (C): C 172.658 172.658 173.826 -1.168 RESID 4 (C): CA 54.150 54.150 55.941 -1.791 RESID 4 (C): CB 42.390 42.390 30.497 11.893 RESID 4 (C): H 8.165 8.165 8.069 0.096 RESID 5 (M): N 118.071 118.071 119.335 -1.264 RESID 5 (M): HA 4.863 4.863 4.926 -0.063 RESID 5 (M): C 175.055 175.055 175.898 -0.843 RESID 5 (M): CA 55.789 55.789 54.477 1.312 RESID 5 (M): CB 34.599 34.599 35.396 -0.797 RESID 5 (M): H 9.075 9.075 8.759 0.316 RESID 6 (T): N 116.953 116.953 112.786 4.167 RESID 6 (T): HA 4.224 4.224 4.580 -0.356 RESID 6 (T): C 174.188 174.188 174.120 0.068 RESID 6 (T): CA 61.777 61.777 60.374 1.403 RESID 6 (T): CB 70.305 70.305 70.045 0.260 RESID 6 (T): H 8.492 8.492 8.396 0.096 RESID 7 (D): N 123.270 123.270 117.606 5.664 RESID 7 (D): HA 4.096 4.096 4.217 -0.121 RESID 7 (D): C 175.284 175.284 177.050 -1.766 RESID 7 (D): CA 55.824 55.824 54.185 1.639 RESID 7 (D): CB 39.211 39.211 40.509 -1.298 RESID 7 (D): H 8.643 8.643 8.301 0.342 RESID 8 (G): N 111.423 111.423 110.254 1.169 RESID 8 (G): C 173.117 173.117 174.706 -1.589 RESID 8 (G): CA 45.100 45.100 45.069 0.031 RESID 8 (G): H 9.329 9.329 8.369 0.960 RESID 9 (T): N 116.646 116.646 120.030 -3.384 RESID 9 (T): HA 4.320 4.320 4.522 -0.202 RESID 9 (T): C 172.913 172.913 174.262 -1.349 RESID 9 (T): CA 63.312 63.312 62.344 0.967 RESID 9 (T): CB 70.010 70.010 69.573 0.437 RESID 9 (T): H 7.695 7.695 7.460 0.235 RESID 10 (V): N 127.413 127.413 127.663 -0.250 RESID 10 (V): HA 4.224 4.224 3.739 0.485 RESID 10 (V): C 173.194 173.194 176.088 -2.894 RESID 10 (V): CA 64.459 64.459 63.970 0.489 RESID 10 (V): CB 32.025 32.025 31.666 0.360 RESID 10 (V): H 8.605 8.605 8.616 -0.011 RESID 11 (C): N 120.712 120.712 123.403 -2.691 RESID 11 (C): HA 4.984 4.984 4.954 0.030 RESID 11 (C): C 169.701 169.701 173.061 -3.360 RESID 11 (C): CA 53.788 53.788 56.541 -2.752 RESID 11 (C): CB 49.168 49.168 31.280 17.888 RESID 11 (C): H 7.743 7.743 8.069 -0.326 RESID 12 (Y): N 117.867 117.867 119.827 -1.960 RESID 12 (Y): HA 4.967 4.967 4.815 0.152 RESID 12 (Y): C 175.577 175.577 176.578 -1.001 RESID 12 (Y): CA 56.738 56.738 57.035 -0.297 RESID 12 (Y): CB 40.474 40.474 41.724 -1.250 RESID 12 (Y): H 8.324 8.324 8.366 -0.042 RESID 13 (I): N 122.840 122.840 124.164 -1.324 RESID 13 (I): HA 4.075 4.075 3.933 0.142 RESID 13 (I): C 175.629 175.629 176.579 -0.950 RESID 13 (I): CA 62.842 62.842 62.933 -0.091 RESID 13 (I): CB 38.172 38.172 37.644 0.528 RESID 13 (I): H 8.502 8.502 8.759 -0.257 RESID 14 (H): N 117.156 117.156 118.226 -1.070 RESID 14 (H): HA 4.898 4.898 4.776 0.122 RESID 14 (H): C 173.219 173.219 174.551 -1.332 RESID 14 (H): CA 55.863 55.863 56.030 -0.167 RESID 14 (H): CB 28.348 28.348 29.460 -1.112 RESID 14 (H): H 8.437 8.437 8.157 0.280 RESID 15 (N): N 117.243 117.243 118.711 -1.468 RESID 15 (N): HA 4.937 4.937 4.748 0.189 RESID 15 (N): C 174.010 174.010 174.312 -0.302 RESID 15 (N): CA 53.123 53.123 53.211 -0.088 RESID 15 (N): CB 39.746 39.746 39.606 0.140 RESID 15 (N): H 7.934 7.934 7.786 0.148 RESID 16 (H): N 118.072 118.072 117.507 0.565 RESID 16 (H): HA 4.635 4.635 4.174 0.461 RESID 16 (H): C 173.449 173.449 173.652 -0.203 RESID 16 (H): CA 56.640 56.640 57.317 -0.677 RESID 16 (H): CB 28.451 28.451 28.637 -0.186 RESID 16 (H): H 8.402 8.402 8.491 -0.088 RESID 17 (N): N 120.144 120.144 117.797 2.347 RESID 17 (N): HA 4.915 4.915 4.717 0.198 RESID 17 (N): C 173.857 173.857 174.663 -0.806 RESID 17 (N): CA 53.517 53.517 53.458 0.059 RESID 17 (N): CB 39.155 39.155 38.876 0.279 RESID 17 (N): H 8.567 8.567 7.892 0.675 RESID 18 (D): N 121.570 121.570 125.896 -4.326 RESID 18 (D): HA 5.082 5.082 4.793 0.289 RESID 18 (D): C 175.565 175.565 174.432 1.133 RESID 18 (D): CA 53.337 53.337 53.008 0.329 RESID 18 (D): CB 40.035 40.035 41.661 -1.626 RESID 18 (D): H 8.623 8.623 8.532 0.091 RESID 19 (C): N 119.788 119.788 121.152 -1.364 RESID 19 (C): HA 4.872 4.872 4.683 0.189 RESID 19 (C): C 174.188 174.188 175.521 -1.333 RESID 19 (C): CA 55.126 55.126 58.459 -3.333 RESID 19 (C): CB 36.169 36.169 29.211 6.958 RESID 19 (C): H 8.370 8.370 8.640 -0.270 RESID 20 (C): N 123.247 123.247 124.070 -0.823 RESID 20 (C): HA 4.608 4.608 4.283 0.325 RESID 20 (C): C 175.514 175.514 175.649 -0.135 RESID 20 (C): CA 57.344 57.344 60.698 -3.354 RESID 20 (C): CB 39.211 39.211 27.342 11.869 RESID 20 (C): H 9.556 9.556 8.834 0.722 RESID 21 (G): N 109.083 109.083 106.149 2.934 RESID 21 (G): C 171.945 171.945 173.078 -1.133 RESID 21 (G): CA 45.117 45.117 43.619 1.498 RESID 21 (G): H 8.968 8.968 7.907 1.061 RESID 22 (S): N 121.727 121.727 114.801 6.926 RESID 22 (S): HA 4.798 4.798 4.657 0.141 RESID 22 (S): C 170.670 170.670 174.517 -3.847 RESID 22 (S): CA 57.668 57.668 58.006 -0.338 RESID 22 (S): CB 66.662 66.662 64.661 2.001 RESID 22 (S): H 9.116 9.116 8.146 0.970 RESID 23 (C): N 123.558 123.558 124.002 -0.444 RESID 23 (C): HA 4.946 4.946 4.681 0.265 RESID 23 (C): C 171.894 171.894 175.442 -3.548 RESID 23 (C): CA 55.865 55.865 59.556 -3.691 RESID 23 (C): CB 39.214 39.214 26.601 12.613 RESID 23 (C): H 8.848 8.848 8.883 -0.035 RESID 24 (L): N 131.578 131.578 127.538 4.040 RESID 24 (L): HA 4.746 4.746 4.651 0.095 RESID 24 (L): C 175.871 175.871 175.974 -0.103 RESID 24 (L): CA 54.601 54.601 53.807 0.794 RESID 24 (L): CB 43.222 43.222 44.059 -0.837 RESID 24 (L): H 8.582 8.582 8.626 -0.044 RESID 25 (C): N 122.657 122.657 124.088 -1.431 RESID 25 (C): HA 5.332 5.332 4.647 0.685 RESID 25 (C): C 173.806 173.806 175.556 -1.750 RESID 25 (C): CA 54.567 54.567 58.158 -3.591 RESID 25 (C): CB 45.295 45.295 26.616 18.679 RESID 25 (C): H 8.832 8.832 9.042 -0.210 RESID 26 (S): N 117.664 117.664 120.289 -2.625 RESID 26 (S): HA 4.648 4.648 4.490 0.158 RESID 26 (S): C 173.194 173.194 174.975 -1.781 RESID 26 (S): CA 58.458 58.458 58.393 0.065 RESID 26 (S): CB 64.218 64.218 63.837 0.381 RESID 26 (S): H 8.550 8.550 8.518 0.032 RESID 27 (N): N 120.609 120.609 124.696 -4.087 RESID 27 (N): HA 4.954 4.954 4.864 0.090 RESID 27 (N): C 174.341 174.341 176.008 -1.667 RESID 27 (N): CA 53.498 53.498 51.748 1.750 RESID 27 (N): CB 39.401 39.401 38.388 1.013 RESID 27 (N): H 8.663 8.663 8.611 0.052 RESID 28 (G): N 109.128 109.128 109.890 -0.762 RESID 28 (G): CA 45.293 45.293 44.154 1.139 RESID 28 (G): H 8.232 8.232 8.070 0.162 RESID 29 (P): HA 4.573 4.573 4.389 0.184 RESID 29 (P): C 176.100 176.100 176.020 0.080 RESID 29 (P): CA 63.446 63.446 63.304 0.142 RESID 29 (P): CB 32.141 32.141 32.098 0.043 RESID 30 (I): N 120.101 120.101 122.753 -2.652 RESID 30 (I): HA 4.258 4.258 4.345 -0.087 RESID 30 (I): C 174.928 174.928 175.663 -0.735 RESID 30 (I): CA 61.164 61.164 60.892 0.272 RESID 30 (I): CB 39.008 39.008 38.366 0.642 RESID 30 (I): H 8.059 8.059 8.373 -0.314 RESID 31 (A): N 127.003 127.003 130.527 -3.524 RESID 31 (A): HA 4.432 4.432 4.475 -0.043 RESID 31 (A): C 176.355 176.355 177.233 -0.878 RESID 31 (A): CA 52.896 52.896 52.601 0.295 RESID 31 (A): CB 19.465 19.465 20.021 -0.556 RESID 31 (A): H 8.303 8.303 8.756 -0.453 RESID 32 (R): N 118.980 118.980 119.830 -0.850 RESID 32 (R): HA 4.479 4.479 4.801 -0.322 RESID 32 (R): CA 53.593 53.593 53.547 0.046 RESID 32 (R): CB 30.351 30.351 30.695 -0.344 RESID 32 (R): H 7.910 7.910 8.178 -0.268 RESID 33 (P): HA 4.389 4.389 4.781 -0.392 RESID 33 (P): C 175.947 175.947 177.130 -1.183 RESID 33 (P): CA 64.559 64.559 64.073 0.486 RESID 33 (P): CB 31.935 31.935 32.161 -0.226 RESID 34 (W): N 116.547 116.547 118.602 -2.055 RESID 34 (W): HA 4.770 4.770 4.637 0.133 RESID 34 (W): C 175.488 175.488 177.403 -1.915 RESID 34 (W): CA 57.887 57.887 59.070 -1.183 RESID 34 (W): CB 28.588 28.588 29.267 -0.679 RESID 34 (W): H 7.479 7.479 8.077 -0.598 RESID 35 (E): N 120.618 120.618 117.024 3.594 RESID 35 (E): HA 4.382 4.382 4.351 0.031 RESID 35 (E): C 174.902 174.902 176.779 -1.877 RESID 35 (E): CA 56.567 56.567 57.598 -1.031 RESID 35 (E): CB 29.320 29.320 30.774 -1.454 RESID 35 (E): H 7.817 7.817 8.048 -0.231 RESID 36 (M): N 119.553 119.553 114.074 5.479 RESID 36 (M): HA 4.535 4.535 4.715 -0.180 RESID 36 (M): C 175.182 175.182 174.444 0.738 RESID 36 (M): CA 56.026 56.026 55.065 0.961 RESID 36 (M): CB 33.032 33.032 34.802 -1.770 RESID 36 (M): H 8.132 8.132 7.396 0.736 RESID 37 (M): N 120.609 120.609 126.723 -6.114 RESID 37 (M): HA 4.629 4.629 4.417 0.212 RESID 37 (M): C 175.081 175.081 175.551 -0.470 RESID 37 (M): CA 56.043 56.043 55.917 0.126 RESID 37 (M): CB 33.041 33.041 31.690 1.351 RESID 37 (M): H 8.289 8.289 8.577 -0.288 RESID 38 (V): N 119.594 119.594 120.980 -1.386 RESID 38 (V): HA 4.338 4.338 4.375 -0.037 RESID 38 (V): C 175.335 175.335 174.619 0.716 RESID 38 (V): CA 62.647 62.647 61.445 1.202 RESID 38 (V): CB 32.887 32.887 30.990 1.897 RESID 38 (V): H 8.054 8.054 7.767 0.287 RESID 39 (G): N 111.351 111.351 107.596 3.755 RESID 39 (G): C 172.429 172.429 174.359 -1.930 RESID 39 (G): CA 45.473 45.473 44.590 0.883 RESID 39 (G): H 8.329 8.329 8.153 0.176 RESID 40 (N): N 118.075 118.075 119.113 -1.038 RESID 40 (N): HA 4.945 4.945 5.001 -0.056 RESID 40 (N): C 173.984 173.984 174.079 -0.095 RESID 40 (N): CA 53.754 53.754 52.270 1.484 RESID 40 (N): CB 39.972 39.972 41.149 -1.177 RESID 40 (N): H 8.359 8.359 7.854 0.505 RESID 41 (C): N 120.609 120.609 118.674 1.935 RESID 41 (C): HA 5.538 5.538 4.906 0.632 RESID 41 (C): C 172.689 172.689 174.058 -1.369 RESID 41 (C): CA 56.317 56.317 58.220 -1.903 RESID 41 (C): CB 48.409 48.409 28.329 20.080 RESID 41 (C): H 8.653 8.653 8.708 -0.055 RESID 42 (M): N 120.998 120.998 121.098 -0.100 RESID 42 (M): HA 5.164 5.164 4.771 0.393 RESID 42 (M): C 175.208 175.208 174.864 0.344 RESID 42 (M): CA 54.853 54.853 54.477 0.376 RESID 42 (M): CB 37.960 37.960 37.680 0.280 RESID 42 (M): H 8.967 8.967 8.446 0.521 RESID 43 (C): N 122.297 122.297 118.373 3.924 RESID 43 (C): HA 5.505 5.505 4.363 1.142 RESID 43 (C): C 175.820 175.820 175.085 0.735 RESID 43 (C): CA 53.494 53.494 60.313 -6.819 RESID 43 (C): CB 35.707 35.707 26.845 8.862 RESID 43 (C): H 9.478 9.478 8.270 1.208 RESID 44 (G): N 114.932 114.932 108.984 5.948 RESID 44 (G): CA 45.625 45.625 43.881 1.744 RESID 44 (G): H 9.712 9.712 7.861 1.851 RESID 45 (P): HA 4.616 4.616 4.455 0.161 RESID 45 (P): C 175.386 175.386 176.614 -1.228 RESID 45 (P): CA 62.940 62.940 62.483 0.457 RESID 45 (P): CB 32.225 32.225 32.736 -0.511 RESID 46 (K): N 121.021 121.021 124.090 -3.069 RESID 46 (K): HA 4.278 4.278 4.176 0.102 RESID 46 (K): C 174.902 174.902 177.026 -2.124 RESID 46 (K): CA 56.807 56.807 56.143 0.664 RESID 46 (K): CB 33.533 33.533 31.329 2.204 RESID 46 (K): H 8.421 8.421 8.434 -0.013 N HA C CA CB H RESID 3 (E): -1.828 0.233 -1.491 -0.251 1.379 -0.058 RESID 4 (C): -0.651 -0.040 -1.168 -1.791 11.893 0.096 RESID 5 (M): -1.264 -0.063 -0.843 1.312 -0.797 0.316 RESID 6 (T): 4.167 -0.356 0.068 1.403 0.260 0.096 RESID 7 (D): 5.664 -0.121 -1.766 1.639 -1.298 0.342 RESID 8 (G): 1.169 ----- -1.589 0.031 ----- 0.960 RESID 9 (T): -3.384 -0.202 -1.349 0.967 0.437 0.235 RESID 10 (V): -0.250 0.485 -2.894 0.489 0.360 -0.011 RESID 11 (C): -2.691 0.030 -3.360 -2.752 17.888 -0.326 RESID 12 (Y): -1.960 0.152 -1.001 -0.297 -1.250 -0.042 RESID 13 (I): -1.324 0.142 -0.950 -0.091 0.528 -0.257 RESID 14 (H): -1.070 0.122 -1.332 -0.167 -1.112 0.280 RESID 15 (N): -1.468 0.189 -0.302 -0.088 0.140 0.148 RESID 16 (H): 0.565 0.461 -0.203 -0.677 -0.186 -0.088 RESID 17 (N): 2.347 0.198 -0.806 0.059 0.279 0.675 RESID 18 (D): -4.326 0.289 1.133 0.329 -1.626 0.091 RESID 19 (C): -1.364 0.189 -1.333 -3.333 6.958 -0.270 RESID 20 (C): -0.823 0.325 -0.135 -3.354 11.869 0.722 RESID 21 (G): 2.934 ----- -1.133 1.498 ----- 1.061 RESID 22 (S): 6.926 0.141 -3.847 -0.338 2.001 0.970 RESID 23 (C): -0.444 0.265 -3.548 -3.691 12.613 -0.035 RESID 24 (L): 4.040 0.095 -0.103 0.794 -0.837 -0.044 RESID 25 (C): -1.431 0.685 -1.750 -3.591 18.679 -0.210 RESID 26 (S): -2.625 0.158 -1.781 0.065 0.381 0.032 RESID 27 (N): -4.087 0.090 -1.667 1.750 1.013 0.052 RESID 28 (G): -0.762 ----- ----- 1.139 ----- 0.162 RESID 29 (P): ----- 0.184 0.080 0.142 0.043 ----- RESID 30 (I): -2.652 -0.087 -0.735 0.272 0.642 -0.314 RESID 31 (A): -3.524 -0.043 -0.878 0.295 -0.556 -0.453 RESID 32 (R): -0.850 -0.322 ----- 0.046 -0.344 -0.268 RESID 33 (P): ----- -0.392 -1.183 0.486 -0.226 ----- RESID 34 (W): -2.055 0.133 -1.915 -1.183 -0.679 -0.598 RESID 35 (E): 3.594 0.031 -1.877 -1.031 -1.454 -0.231 RESID 36 (M): 5.479 -0.180 0.738 0.961 -1.770 0.736 RESID 37 (M): -6.114 0.212 -0.470 0.126 1.351 -0.288 RESID 38 (V): -1.386 -0.037 0.716 1.202 1.897 0.287 RESID 39 (G): 3.755 ----- -1.930 0.883 ----- 0.176 RESID 40 (N): -1.038 -0.056 -0.095 1.484 -1.177 0.505 RESID 41 (C): 1.935 0.632 -1.369 -1.903 20.080 -0.055 RESID 42 (M): -0.100 0.393 0.344 0.376 0.280 0.521 RESID 43 (C): 3.924 1.142 0.735 -6.819 8.862 1.208 RESID 44 (G): 5.948 ----- ----- 1.744 ----- 1.851 RESID 45 (P): ----- 0.161 -1.228 0.457 -0.511 ----- RESID 46 (K): -3.069 0.102 -2.124 0.664 2.204 -0.013 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 42 Average Difference: 0.076 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 50 Average Difference: -0.142 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.560 ppm Count: 42 Average Difference: 1.090 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 45 Average Difference: 0.228 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 6.472 ppm Count: 40 Average Difference: -2.708 +/- 5.953 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 42 Average Difference: -0.194 +/- 0.496 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 120.995 1.029 RESID 2 (K): HA 4.529 4.529 4.512 0.017 RESID 2 (K): C 175.284 175.284 174.992 0.292 RESID 2 (K): CA 56.758 56.758 55.686 1.072 RESID 2 (K): CB 33.354 33.354 33.212 0.142 RESID 2 (K): H 8.776 8.776 8.212 0.564 RESID 3 (E): N 122.436 122.436 122.682 -0.246 RESID 3 (E): HA 4.604 4.604 4.444 0.160 RESID 3 (E): C 174.367 174.367 176.410 -2.043 RESID 3 (E): CA 55.921 55.921 55.877 0.044 RESID 3 (E): CB 29.309 29.309 28.916 0.393 RESID 3 (E): H 8.583 8.583 8.585 -0.002 RESID 4 (C): N 117.664 117.664 122.270 -4.606 RESID 4 (C): HA 4.986 4.986 4.875 0.111 RESID 4 (C): C 172.658 172.658 174.813 -2.155 RESID 4 (C): CA 54.150 54.150 56.776 -2.626 RESID 4 (C): CB 42.390 42.390 29.055 13.335 RESID 4 (C): H 8.165 8.165 8.184 -0.019 RESID 5 (M): N 118.071 118.071 119.909 -1.838 RESID 5 (M): HA 4.863 4.863 4.880 -0.017 RESID 5 (M): C 175.055 175.055 176.046 -0.991 RESID 5 (M): CA 55.789 55.789 54.271 1.518 RESID 5 (M): CB 34.599 34.599 34.908 -0.310 RESID 5 (M): H 9.075 9.075 8.704 0.371 RESID 6 (T): N 116.953 116.953 113.279 3.674 RESID 6 (T): HA 4.224 4.224 4.564 -0.340 RESID 6 (T): C 174.188 174.188 174.128 0.060 RESID 6 (T): CA 61.777 61.777 60.627 1.150 RESID 6 (T): CB 70.305 70.305 70.041 0.264 RESID 6 (T): H 8.492 8.492 8.480 0.012 RESID 7 (D): N 123.270 123.270 118.425 4.845 RESID 7 (D): HA 4.096 4.096 4.290 -0.194 RESID 7 (D): C 175.284 175.284 177.329 -2.045 RESID 7 (D): CA 55.824 55.824 54.900 0.924 RESID 7 (D): CB 39.211 39.211 40.690 -1.479 RESID 7 (D): H 8.643 8.643 8.390 0.253 RESID 8 (G): N 111.423 111.423 110.318 1.105 RESID 8 (G): C 173.117 173.117 174.495 -1.378 RESID 8 (G): CA 45.100 45.100 45.133 -0.034 RESID 8 (G): H 9.329 9.329 8.333 0.996 RESID 9 (T): N 116.646 116.646 119.797 -3.151 RESID 9 (T): HA 4.320 4.320 4.513 -0.193 RESID 9 (T): C 172.913 172.913 174.453 -1.540 RESID 9 (T): CA 63.312 63.312 62.341 0.971 RESID 9 (T): CB 70.010 70.010 69.602 0.408 RESID 9 (T): H 7.695 7.695 7.477 0.218 RESID 10 (V): N 127.413 127.413 127.290 0.123 RESID 10 (V): HA 4.224 4.224 3.676 0.548 RESID 10 (V): C 173.194 173.194 175.952 -2.758 RESID 10 (V): CA 64.459 64.459 64.618 -0.159 RESID 10 (V): CB 32.025 32.025 31.737 0.288 RESID 10 (V): H 8.605 8.605 8.591 0.014 RESID 11 (C): N 120.712 120.712 124.745 -4.033 RESID 11 (C): HA 4.984 4.984 4.886 0.098 RESID 11 (C): C 169.701 169.701 173.448 -3.747 RESID 11 (C): CA 53.788 53.788 56.362 -2.574 RESID 11 (C): CB 49.168 49.168 31.028 18.140 RESID 11 (C): H 7.743 7.743 8.204 -0.461 RESID 12 (Y): N 117.867 117.867 120.485 -2.618 RESID 12 (Y): HA 4.967 4.967 4.815 0.152 RESID 12 (Y): C 175.577 175.577 176.708 -1.131 RESID 12 (Y): CA 56.738 56.738 57.345 -0.607 RESID 12 (Y): CB 40.474 40.474 41.976 -1.502 RESID 12 (Y): H 8.324 8.324 8.146 0.178 RESID 13 (I): N 122.840 122.840 124.268 -1.428 RESID 13 (I): HA 4.075 4.075 3.905 0.170 RESID 13 (I): C 175.629 175.629 176.582 -0.953 RESID 13 (I): CA 62.842 62.842 62.937 -0.095 RESID 13 (I): CB 38.172 38.172 37.604 0.568 RESID 13 (I): H 8.502 8.502 8.795 -0.293 RESID 14 (H): N 117.156 117.156 117.567 -0.411 RESID 14 (H): HA 4.898 4.898 4.729 0.169 RESID 14 (H): C 173.219 173.219 174.775 -1.556 RESID 14 (H): CA 55.863 55.863 56.029 -0.166 RESID 14 (H): CB 28.348 28.348 29.308 -0.960 RESID 14 (H): H 8.437 8.437 8.089 0.348 RESID 15 (N): N 117.243 117.243 118.130 -0.887 RESID 15 (N): HA 4.937 4.937 4.808 0.129 RESID 15 (N): C 174.010 174.010 174.463 -0.453 RESID 15 (N): CA 53.123 53.123 53.127 -0.004 RESID 15 (N): CB 39.746 39.746 39.789 -0.043 RESID 15 (N): H 7.934 7.934 7.683 0.251 RESID 16 (H): N 118.072 118.072 115.751 2.321 RESID 16 (H): HA 4.635 4.635 4.153 0.482 RESID 16 (H): C 173.449 173.449 173.915 -0.466 RESID 16 (H): CA 56.640 56.640 57.657 -1.016 RESID 16 (H): CB 28.451 28.451 27.350 1.101 RESID 16 (H): H 8.402 8.402 8.334 0.068 RESID 17 (N): N 120.144 120.144 117.930 2.214 RESID 17 (N): HA 4.915 4.915 4.776 0.139 RESID 17 (N): C 173.857 173.857 174.575 -0.718 RESID 17 (N): CA 53.517 53.517 54.112 -0.595 RESID 17 (N): CB 39.155 39.155 39.428 -0.273 RESID 17 (N): H 8.567 8.567 7.866 0.701 RESID 18 (D): N 121.570 121.570 124.992 -3.422 RESID 18 (D): HA 5.082 5.082 4.921 0.161 RESID 18 (D): C 175.565 175.565 174.069 1.496 RESID 18 (D): CA 53.337 53.337 53.731 -0.394 RESID 18 (D): CB 40.035 40.035 42.074 -2.039 RESID 18 (D): H 8.623 8.623 8.682 -0.059 RESID 19 (C): N 119.788 119.788 120.689 -0.901 RESID 19 (C): HA 4.872 4.872 4.719 0.153 RESID 19 (C): C 174.188 174.188 175.617 -1.429 RESID 19 (C): CA 55.126 55.126 58.464 -3.338 RESID 19 (C): CB 36.169 36.169 29.021 7.148 RESID 19 (C): H 8.370 8.370 8.736 -0.366 RESID 20 (C): N 123.247 123.247 124.575 -1.328 RESID 20 (C): HA 4.608 4.608 4.294 0.314 RESID 20 (C): C 175.514 175.514 175.020 0.494 RESID 20 (C): CA 57.344 57.344 61.005 -3.661 RESID 20 (C): CB 39.211 39.211 27.465 11.746 RESID 20 (C): H 9.556 9.556 8.904 0.652 RESID 21 (G): N 109.083 109.083 105.426 3.657 RESID 21 (G): C 171.945 171.945 172.907 -0.962 RESID 21 (G): CA 45.117 45.117 43.484 1.633 RESID 21 (G): H 8.968 8.968 7.930 1.038 RESID 22 (S): N 121.727 121.727 114.675 7.052 RESID 22 (S): HA 4.798 4.798 4.638 0.160 RESID 22 (S): C 170.670 170.670 174.614 -3.944 RESID 22 (S): CA 57.668 57.668 57.687 -0.019 RESID 22 (S): CB 66.662 66.662 64.578 2.084 RESID 22 (S): H 9.116 9.116 8.068 1.048 RESID 23 (C): N 123.558 123.558 124.550 -0.992 RESID 23 (C): HA 4.946 4.946 4.678 0.268 RESID 23 (C): C 171.894 171.894 175.291 -3.397 RESID 23 (C): CA 55.865 55.865 59.580 -3.715 RESID 23 (C): CB 39.214 39.214 26.740 12.474 RESID 23 (C): H 8.848 8.848 8.868 -0.020 RESID 24 (L): N 131.578 131.578 127.409 4.169 RESID 24 (L): HA 4.746 4.746 4.652 0.094 RESID 24 (L): C 175.871 175.871 175.961 -0.090 RESID 24 (L): CA 54.601 54.601 53.837 0.764 RESID 24 (L): CB 43.222 43.222 43.939 -0.717 RESID 24 (L): H 8.582 8.582 8.634 -0.052 RESID 25 (C): N 122.657 122.657 124.740 -2.083 RESID 25 (C): HA 5.332 5.332 4.675 0.657 RESID 25 (C): C 173.806 173.806 175.194 -1.388 RESID 25 (C): CA 54.567 54.567 58.440 -3.873 RESID 25 (C): CB 45.295 45.295 26.620 18.675 RESID 25 (C): H 8.832 8.832 8.863 -0.031 RESID 26 (S): N 117.664 117.664 119.483 -1.819 RESID 26 (S): HA 4.648 4.648 4.621 0.027 RESID 26 (S): C 173.194 173.194 174.075 -0.881 RESID 26 (S): CA 58.458 58.458 57.719 0.739 RESID 26 (S): CB 64.218 64.218 64.431 -0.213 RESID 26 (S): H 8.550 8.550 8.575 -0.025 RESID 27 (N): N 120.609 120.609 125.278 -4.669 RESID 27 (N): HA 4.954 4.954 4.918 0.036 RESID 27 (N): C 174.341 174.341 175.585 -1.244 RESID 27 (N): CA 53.498 53.498 52.325 1.173 RESID 27 (N): CB 39.401 39.401 39.966 -0.565 RESID 27 (N): H 8.663 8.663 8.631 0.032 RESID 28 (G): N 109.128 109.128 110.207 -1.079 RESID 28 (G): CA 45.293 45.293 44.296 0.997 RESID 28 (G): H 8.232 8.232 7.615 0.617 RESID 29 (P): HA 4.573 4.573 4.352 0.221 RESID 29 (P): C 176.100 176.100 176.257 -0.157 RESID 29 (P): CA 63.446 63.446 63.028 0.418 RESID 29 (P): CB 32.141 32.141 32.195 -0.054 RESID 30 (I): N 120.101 120.101 123.360 -3.259 RESID 30 (I): HA 4.258 4.258 4.237 0.021 RESID 30 (I): C 174.928 174.928 176.342 -1.414 RESID 30 (I): CA 61.164 61.164 60.776 0.388 RESID 30 (I): CB 39.008 39.008 38.070 0.938 RESID 30 (I): H 8.059 8.059 8.239 -0.180 RESID 31 (A): N 127.003 127.003 132.014 -5.011 RESID 31 (A): HA 4.432 4.432 4.275 0.157 RESID 31 (A): C 176.355 176.355 177.666 -1.311 RESID 31 (A): CA 52.896 52.896 53.709 -0.813 RESID 31 (A): CB 19.465 19.465 19.515 -0.050 RESID 31 (A): H 8.303 8.303 8.784 -0.481 RESID 32 (R): N 118.980 118.980 117.488 1.492 RESID 32 (R): HA 4.479 4.479 4.821 -0.342 RESID 32 (R): CA 53.593 53.593 52.615 0.978 RESID 32 (R): CB 30.351 30.351 29.577 0.774 RESID 32 (R): H 7.910 7.910 8.315 -0.405 RESID 33 (P): HA 4.389 4.389 4.882 -0.493 RESID 33 (P): C 175.947 175.947 177.107 -1.160 RESID 33 (P): CA 64.559 64.559 64.213 0.346 RESID 33 (P): CB 31.935 31.935 31.862 0.073 RESID 34 (W): N 116.547 116.547 119.204 -2.657 RESID 34 (W): HA 4.770 4.770 4.631 0.139 RESID 34 (W): C 175.488 175.488 177.695 -2.207 RESID 34 (W): CA 57.887 57.887 59.053 -1.166 RESID 34 (W): CB 28.588 28.588 29.543 -0.955 RESID 34 (W): H 7.479 7.479 8.666 -1.187 RESID 35 (E): N 120.618 120.618 117.020 3.598 RESID 35 (E): HA 4.382 4.382 4.537 -0.155 RESID 35 (E): C 174.902 174.902 176.870 -1.968 RESID 35 (E): CA 56.567 56.567 56.980 -0.413 RESID 35 (E): CB 29.320 29.320 31.834 -2.514 RESID 35 (E): H 7.817 7.817 7.803 0.014 RESID 36 (M): N 119.553 119.553 120.824 -1.271 RESID 36 (M): HA 4.535 4.535 4.656 -0.121 RESID 36 (M): C 175.182 175.182 174.616 0.566 RESID 36 (M): CA 56.026 56.026 54.626 1.400 RESID 36 (M): CB 33.032 33.032 34.065 -1.033 RESID 36 (M): H 8.132 8.132 8.440 -0.308 RESID 37 (M): N 120.609 120.609 124.994 -4.385 RESID 37 (M): HA 4.629 4.629 4.590 0.039 RESID 37 (M): C 175.081 175.081 174.779 0.302 RESID 37 (M): CA 56.043 56.043 54.524 1.519 RESID 37 (M): CB 33.041 33.041 32.570 0.471 RESID 37 (M): H 8.289 8.289 8.870 -0.581 RESID 38 (V): N 119.594 119.594 127.665 -8.071 RESID 38 (V): HA 4.338 4.338 4.176 0.162 RESID 38 (V): C 175.335 175.335 175.458 -0.123 RESID 38 (V): CA 62.647 62.647 62.198 0.449 RESID 38 (V): CB 32.887 32.887 30.702 2.185 RESID 38 (V): H 8.054 8.054 8.587 -0.533 RESID 39 (G): N 111.351 111.351 115.032 -3.681 RESID 39 (G): C 172.429 172.429 173.584 -1.155 RESID 39 (G): CA 45.473 45.473 45.388 0.085 RESID 39 (G): H 8.329 8.329 8.168 0.161 RESID 40 (N): N 118.075 118.075 118.631 -0.556 RESID 40 (N): HA 4.945 4.945 5.143 -0.198 RESID 40 (N): C 173.984 173.984 173.919 0.065 RESID 40 (N): CA 53.754 53.754 52.011 1.743 RESID 40 (N): CB 39.972 39.972 41.622 -1.650 RESID 40 (N): H 8.359 8.359 7.753 0.606 RESID 41 (C): N 120.609 120.609 119.060 1.549 RESID 41 (C): HA 5.538 5.538 4.748 0.790 RESID 41 (C): C 172.689 172.689 173.832 -1.143 RESID 41 (C): CA 56.317 56.317 58.347 -2.030 RESID 41 (C): CB 48.409 48.409 28.699 19.710 RESID 41 (C): H 8.653 8.653 8.730 -0.077 RESID 42 (M): N 120.998 120.998 120.652 0.346 RESID 42 (M): HA 5.164 5.164 4.814 0.350 RESID 42 (M): C 175.208 175.208 175.406 -0.198 RESID 42 (M): CA 54.853 54.853 53.348 1.505 RESID 42 (M): CB 37.960 37.960 37.241 0.719 RESID 42 (M): H 8.967 8.967 8.422 0.545 RESID 43 (C): N 122.297 122.297 118.797 3.500 RESID 43 (C): HA 5.505 5.505 4.417 1.088 RESID 43 (C): C 175.820 175.820 175.036 0.784 RESID 43 (C): CA 53.494 53.494 60.191 -6.697 RESID 43 (C): CB 35.707 35.707 27.083 8.624 RESID 43 (C): H 9.478 9.478 8.366 1.112 RESID 44 (G): N 114.932 114.932 109.054 5.878 RESID 44 (G): CA 45.625 45.625 43.921 1.704 RESID 44 (G): H 9.712 9.712 7.720 1.992 RESID 45 (P): HA 4.616 4.616 4.530 0.086 RESID 45 (P): C 175.386 175.386 176.345 -0.959 RESID 45 (P): CA 62.940 62.940 62.606 0.334 RESID 45 (P): CB 32.225 32.225 33.200 -0.975 RESID 46 (K): N 121.021 121.021 123.136 -2.115 RESID 46 (K): HA 4.278 4.278 4.211 0.067 RESID 46 (K): C 174.902 174.902 176.924 -2.022 RESID 46 (K): CA 56.807 56.807 56.358 0.449 RESID 46 (K): CB 33.533 33.533 32.451 1.082 RESID 46 (K): H 8.421 8.421 8.401 0.020 N HA C CA CB H RESID 3 (E): -0.246 0.160 -2.043 0.044 0.393 -0.002 RESID 4 (C): -4.606 0.111 -2.155 -2.626 13.335 -0.019 RESID 5 (M): -1.838 -0.017 -0.991 1.518 -0.310 0.371 RESID 6 (T): 3.674 -0.340 0.060 1.150 0.264 0.012 RESID 7 (D): 4.845 -0.194 -2.045 0.924 -1.479 0.253 RESID 8 (G): 1.105 ----- -1.378 -0.034 ----- 0.996 RESID 9 (T): -3.151 -0.193 -1.540 0.971 0.408 0.218 RESID 10 (V): 0.123 0.548 -2.758 -0.159 0.288 0.014 RESID 11 (C): -4.033 0.098 -3.747 -2.574 18.140 -0.461 RESID 12 (Y): -2.618 0.152 -1.131 -0.607 -1.502 0.178 RESID 13 (I): -1.428 0.170 -0.953 -0.095 0.568 -0.293 RESID 14 (H): -0.411 0.169 -1.556 -0.166 -0.960 0.348 RESID 15 (N): -0.887 0.129 -0.453 -0.004 -0.043 0.251 RESID 16 (H): 2.321 0.482 -0.466 -1.016 1.101 0.068 RESID 17 (N): 2.214 0.139 -0.718 -0.595 -0.273 0.701 RESID 18 (D): -3.422 0.161 1.496 -0.394 -2.039 -0.059 RESID 19 (C): -0.901 0.153 -1.429 -3.338 7.148 -0.366 RESID 20 (C): -1.328 0.314 0.494 -3.661 11.746 0.652 RESID 21 (G): 3.657 ----- -0.962 1.633 ----- 1.038 RESID 22 (S): 7.052 0.160 -3.944 -0.019 2.084 1.048 RESID 23 (C): -0.992 0.268 -3.397 -3.715 12.474 -0.020 RESID 24 (L): 4.169 0.094 -0.090 0.764 -0.717 -0.052 RESID 25 (C): -2.083 0.657 -1.388 -3.873 18.675 -0.031 RESID 26 (S): -1.819 0.027 -0.881 0.739 -0.213 -0.025 RESID 27 (N): -4.669 0.036 -1.244 1.173 -0.565 0.032 RESID 28 (G): -1.079 ----- ----- 0.997 ----- 0.617 RESID 29 (P): ----- 0.221 -0.157 0.418 -0.054 ----- RESID 30 (I): -3.259 0.021 -1.414 0.388 0.938 -0.180 RESID 31 (A): -5.011 0.157 -1.311 -0.813 -0.050 -0.481 RESID 32 (R): 1.492 -0.342 ----- 0.978 0.774 -0.405 RESID 33 (P): ----- -0.493 -1.160 0.346 0.073 ----- RESID 34 (W): -2.657 0.139 -2.207 -1.166 -0.955 -1.187 RESID 35 (E): 3.598 -0.155 -1.968 -0.413 -2.514 0.014 RESID 36 (M): -1.271 -0.121 0.566 1.400 -1.033 -0.308 RESID 37 (M): -4.385 0.039 0.302 1.519 0.471 -0.581 RESID 38 (V): -8.071 0.162 -0.123 0.449 2.185 -0.533 RESID 39 (G): -3.681 ----- -1.155 0.085 ----- 0.161 RESID 40 (N): -0.556 -0.198 0.065 1.743 -1.650 0.606 RESID 41 (C): 1.549 0.790 -1.143 -2.030 19.710 -0.077 RESID 42 (M): 0.346 0.350 -0.198 1.505 0.719 0.545 RESID 43 (C): 3.500 1.088 0.784 -6.697 8.624 1.112 RESID 44 (G): 5.878 ----- ----- 1.704 ----- 1.992 RESID 45 (P): ----- 0.086 -0.959 0.334 -0.975 ----- RESID 46 (K): -2.115 0.067 -2.022 0.449 1.082 0.020 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 42 Average Difference: 0.475 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 50 Average Difference: -0.132 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.580 ppm Count: 42 Average Difference: 1.072 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.808 ppm Count: 45 Average Difference: 0.260 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 6.520 ppm Count: 40 Average Difference: -2.650 +/- 6.033 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 42 Average Difference: -0.160 +/- 0.565 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 122.662 -0.638 RESID 2 (K): HA 4.529 4.529 4.499 0.030 RESID 2 (K): C 175.284 175.284 176.240 -0.956 RESID 2 (K): CA 56.758 56.758 55.941 0.817 RESID 2 (K): CB 33.354 33.354 33.277 0.077 RESID 2 (K): H 8.776 8.776 8.309 0.467 RESID 3 (E): N 122.436 122.436 122.988 -0.552 RESID 3 (E): HA 4.604 4.604 4.590 0.014 RESID 3 (E): C 174.367 174.367 176.239 -1.872 RESID 3 (E): CA 55.921 55.921 55.627 0.294 RESID 3 (E): CB 29.309 29.309 29.093 0.216 RESID 3 (E): H 8.583 8.583 8.572 0.011 RESID 4 (C): N 117.664 117.664 120.289 -2.625 RESID 4 (C): HA 4.986 4.986 4.608 0.378 RESID 4 (C): C 172.658 172.658 175.179 -2.521 RESID 4 (C): CA 54.150 54.150 58.016 -3.865 RESID 4 (C): CB 42.390 42.390 28.908 13.482 RESID 4 (C): H 8.165 8.165 8.916 -0.751 RESID 5 (M): N 118.071 118.071 119.906 -1.835 RESID 5 (M): HA 4.863 4.863 4.855 0.008 RESID 5 (M): C 175.055 175.055 176.058 -1.003 RESID 5 (M): CA 55.789 55.789 54.522 1.267 RESID 5 (M): CB 34.599 34.599 35.076 -0.477 RESID 5 (M): H 9.075 9.075 8.715 0.360 RESID 6 (T): N 116.953 116.953 113.448 3.505 RESID 6 (T): HA 4.224 4.224 4.491 -0.267 RESID 6 (T): C 174.188 174.188 174.078 0.110 RESID 6 (T): CA 61.777 61.777 60.498 1.279 RESID 6 (T): CB 70.305 70.305 69.647 0.658 RESID 6 (T): H 8.492 8.492 8.455 0.037 RESID 7 (D): N 123.270 123.270 118.076 5.194 RESID 7 (D): HA 4.096 4.096 4.216 -0.120 RESID 7 (D): C 175.284 175.284 177.041 -1.757 RESID 7 (D): CA 55.824 55.824 54.315 1.509 RESID 7 (D): CB 39.211 39.211 40.606 -1.395 RESID 7 (D): H 8.643 8.643 8.315 0.329 RESID 8 (G): N 111.423 111.423 110.289 1.134 RESID 8 (G): C 173.117 173.117 174.830 -1.713 RESID 8 (G): CA 45.100 45.100 45.062 0.038 RESID 8 (G): H 9.329 9.329 8.375 0.954 RESID 9 (T): N 116.646 116.646 119.988 -3.342 RESID 9 (T): HA 4.320 4.320 4.506 -0.186 RESID 9 (T): C 172.913 172.913 174.356 -1.443 RESID 9 (T): CA 63.312 63.312 62.365 0.947 RESID 9 (T): CB 70.010 70.010 69.543 0.467 RESID 9 (T): H 7.695 7.695 7.501 0.194 RESID 10 (V): N 127.413 127.413 127.484 -0.071 RESID 10 (V): HA 4.224 4.224 3.717 0.507 RESID 10 (V): C 173.194 173.194 176.128 -2.934 RESID 10 (V): CA 64.459 64.459 64.369 0.090 RESID 10 (V): CB 32.025 32.025 31.643 0.382 RESID 10 (V): H 8.605 8.605 8.650 -0.045 RESID 11 (C): N 120.712 120.712 123.738 -3.026 RESID 11 (C): HA 4.984 4.984 4.936 0.048 RESID 11 (C): C 169.701 169.701 172.920 -3.219 RESID 11 (C): CA 53.788 53.788 56.488 -2.700 RESID 11 (C): CB 49.168 49.168 31.268 17.900 RESID 11 (C): H 7.743 7.743 7.994 -0.251 RESID 12 (Y): N 117.867 117.867 119.343 -1.476 RESID 12 (Y): HA 4.967 4.967 4.790 0.177 RESID 12 (Y): C 175.577 175.577 176.447 -0.870 RESID 12 (Y): CA 56.738 56.738 57.169 -0.431 RESID 12 (Y): CB 40.474 40.474 41.973 -1.499 RESID 12 (Y): H 8.324 8.324 8.258 0.066 RESID 13 (I): N 122.840 122.840 124.113 -1.273 RESID 13 (I): HA 4.075 4.075 3.912 0.163 RESID 13 (I): C 175.629 175.629 176.521 -0.892 RESID 13 (I): CA 62.842 62.842 62.985 -0.143 RESID 13 (I): CB 38.172 38.172 37.661 0.511 RESID 13 (I): H 8.502 8.502 8.767 -0.265 RESID 14 (H): N 117.156 117.156 118.118 -0.962 RESID 14 (H): HA 4.898 4.898 4.643 0.255 RESID 14 (H): C 173.219 173.219 174.441 -1.222 RESID 14 (H): CA 55.863 55.863 55.887 -0.024 RESID 14 (H): CB 28.348 28.348 29.401 -1.053 RESID 14 (H): H 8.437 8.437 8.122 0.315 RESID 15 (N): N 117.243 117.243 118.508 -1.265 RESID 15 (N): HA 4.937 4.937 4.690 0.247 RESID 15 (N): C 174.010 174.010 174.349 -0.339 RESID 15 (N): CA 53.123 53.123 52.936 0.187 RESID 15 (N): CB 39.746 39.746 39.607 0.139 RESID 15 (N): H 7.934 7.934 7.679 0.255 RESID 16 (H): N 118.072 118.072 115.613 2.459 RESID 16 (H): HA 4.635 4.635 4.211 0.424 RESID 16 (H): C 173.449 173.449 173.941 -0.492 RESID 16 (H): CA 56.640 56.640 57.536 -0.896 RESID 16 (H): CB 28.451 28.451 27.527 0.924 RESID 16 (H): H 8.402 8.402 8.229 0.173 RESID 17 (N): N 120.144 120.144 118.684 1.460 RESID 17 (N): HA 4.915 4.915 4.800 0.115 RESID 17 (N): C 173.857 173.857 174.935 -1.078 RESID 17 (N): CA 53.517 53.517 53.312 0.205 RESID 17 (N): CB 39.155 39.155 39.020 0.135 RESID 17 (N): H 8.567 8.567 7.886 0.681 RESID 18 (D): N 121.570 121.570 126.057 -4.487 RESID 18 (D): HA 5.082 5.082 4.863 0.219 RESID 18 (D): C 175.565 175.565 174.642 0.923 RESID 18 (D): CA 53.337 53.337 53.316 0.021 RESID 18 (D): CB 40.035 40.035 41.295 -1.260 RESID 18 (D): H 8.623 8.623 8.679 -0.056 RESID 19 (C): N 119.788 119.788 120.520 -0.732 RESID 19 (C): HA 4.872 4.872 4.718 0.154 RESID 19 (C): C 174.188 174.188 175.509 -1.321 RESID 19 (C): CA 55.126 55.126 58.628 -3.502 RESID 19 (C): CB 36.169 36.169 29.040 7.129 RESID 19 (C): H 8.370 8.370 8.702 -0.332 RESID 20 (C): N 123.247 123.247 123.664 -0.417 RESID 20 (C): HA 4.608 4.608 4.293 0.315 RESID 20 (C): C 175.514 175.514 175.222 0.292 RESID 20 (C): CA 57.344 57.344 61.268 -3.924 RESID 20 (C): CB 39.211 39.211 27.648 11.563 RESID 20 (C): H 9.556 9.556 9.095 0.461 RESID 21 (G): N 109.083 109.083 105.392 3.691 RESID 21 (G): C 171.945 171.945 172.963 -1.018 RESID 21 (G): CA 45.117 45.117 44.049 1.068 RESID 21 (G): H 8.968 8.968 7.910 1.058 RESID 22 (S): N 121.727 121.727 114.600 7.127 RESID 22 (S): HA 4.798 4.798 4.698 0.100 RESID 22 (S): C 170.670 170.670 174.767 -4.097 RESID 22 (S): CA 57.668 57.668 57.842 -0.174 RESID 22 (S): CB 66.662 66.662 64.645 2.017 RESID 22 (S): H 9.116 9.116 8.063 1.053 RESID 23 (C): N 123.558 123.558 124.563 -1.005 RESID 23 (C): HA 4.946 4.946 4.672 0.274 RESID 23 (C): C 171.894 171.894 175.287 -3.393 RESID 23 (C): CA 55.865 55.865 59.632 -3.767 RESID 23 (C): CB 39.214 39.214 26.712 12.502 RESID 23 (C): H 8.848 8.848 8.887 -0.039 RESID 24 (L): N 131.578 131.578 127.540 4.038 RESID 24 (L): HA 4.746 4.746 4.643 0.103 RESID 24 (L): C 175.871 175.871 175.947 -0.076 RESID 24 (L): CA 54.601 54.601 53.817 0.784 RESID 24 (L): CB 43.222 43.222 43.875 -0.653 RESID 24 (L): H 8.582 8.582 8.660 -0.078 RESID 25 (C): N 122.657 122.657 124.707 -2.050 RESID 25 (C): HA 5.332 5.332 4.827 0.505 RESID 25 (C): C 173.806 173.806 175.469 -1.663 RESID 25 (C): CA 54.567 54.567 58.150 -3.583 RESID 25 (C): CB 45.295 45.295 26.720 18.575 RESID 25 (C): H 8.832 8.832 8.943 -0.111 RESID 26 (S): N 117.664 117.664 120.624 -2.960 RESID 26 (S): HA 4.648 4.648 4.435 0.213 RESID 26 (S): C 173.194 173.194 174.331 -1.137 RESID 26 (S): CA 58.458 58.458 58.669 -0.211 RESID 26 (S): CB 64.218 64.218 63.739 0.479 RESID 26 (S): H 8.550 8.550 8.400 0.150 RESID 27 (N): N 120.609 120.609 127.360 -6.751 RESID 27 (N): HA 4.954 4.954 4.935 0.019 RESID 27 (N): C 174.341 174.341 175.792 -1.451 RESID 27 (N): CA 53.498 53.498 51.725 1.773 RESID 27 (N): CB 39.401 39.401 39.270 0.131 RESID 27 (N): H 8.663 8.663 8.552 0.111 RESID 28 (G): N 109.128 109.128 109.767 -0.639 RESID 28 (G): CA 45.293 45.293 44.369 0.924 RESID 28 (G): H 8.232 8.232 7.454 0.778 RESID 29 (P): HA 4.573 4.573 4.404 0.169 RESID 29 (P): C 176.100 176.100 176.226 -0.126 RESID 29 (P): CA 63.446 63.446 63.051 0.395 RESID 29 (P): CB 32.141 32.141 32.273 -0.132 RESID 30 (I): N 120.101 120.101 117.136 2.965 RESID 30 (I): HA 4.258 4.258 4.491 -0.233 RESID 30 (I): C 174.928 174.928 175.430 -0.502 RESID 30 (I): CA 61.164 61.164 60.649 0.515 RESID 30 (I): CB 39.008 39.008 39.553 -0.545 RESID 30 (I): H 8.059 8.059 7.969 0.090 RESID 31 (A): N 127.003 127.003 130.391 -3.388 RESID 31 (A): HA 4.432 4.432 4.473 -0.041 RESID 31 (A): C 176.355 176.355 177.878 -1.523 RESID 31 (A): CA 52.896 52.896 52.746 0.150 RESID 31 (A): CB 19.465 19.465 19.755 -0.290 RESID 31 (A): H 8.303 8.303 8.860 -0.557 RESID 32 (R): N 118.980 118.980 119.137 -0.157 RESID 32 (R): HA 4.479 4.479 4.861 -0.382 RESID 32 (R): CA 53.593 53.593 53.678 -0.085 RESID 32 (R): CB 30.351 30.351 30.575 -0.224 RESID 32 (R): H 7.910 7.910 8.283 -0.373 RESID 33 (P): HA 4.389 4.389 4.775 -0.386 RESID 33 (P): C 175.947 175.947 176.905 -0.958 RESID 33 (P): CA 64.559 64.559 64.399 0.160 RESID 33 (P): CB 31.935 31.935 31.902 0.033 RESID 34 (W): N 116.547 116.547 118.991 -2.444 RESID 34 (W): HA 4.770 4.770 4.541 0.229 RESID 34 (W): C 175.488 175.488 177.311 -1.823 RESID 34 (W): CA 57.887 57.887 59.194 -1.307 RESID 34 (W): CB 28.588 28.588 29.201 -0.613 RESID 34 (W): H 7.479 7.479 8.358 -0.879 RESID 35 (E): N 120.618 120.618 116.933 3.685 RESID 35 (E): HA 4.382 4.382 4.490 -0.108 RESID 35 (E): C 174.902 174.902 176.882 -1.980 RESID 35 (E): CA 56.567 56.567 57.185 -0.618 RESID 35 (E): CB 29.320 29.320 30.946 -1.626 RESID 35 (E): H 7.817 7.817 7.865 -0.049 RESID 36 (M): N 119.553 119.553 120.395 -0.842 RESID 36 (M): HA 4.535 4.535 4.770 -0.235 RESID 36 (M): C 175.182 175.182 174.776 0.406 RESID 36 (M): CA 56.026 56.026 54.569 1.457 RESID 36 (M): CB 33.032 33.032 32.973 0.059 RESID 36 (M): H 8.132 8.132 8.324 -0.192 RESID 37 (M): N 120.609 120.609 125.744 -5.135 RESID 37 (M): HA 4.629 4.629 4.703 -0.074 RESID 37 (M): C 175.081 175.081 174.678 0.403 RESID 37 (M): CA 56.043 56.043 54.786 1.257 RESID 37 (M): CB 33.041 33.041 32.933 0.108 RESID 37 (M): H 8.289 8.289 8.570 -0.281 RESID 38 (V): N 119.594 119.594 126.562 -6.968 RESID 38 (V): HA 4.338 4.338 4.487 -0.149 RESID 38 (V): C 175.335 175.335 174.756 0.579 RESID 38 (V): CA 62.647 62.647 61.234 1.413 RESID 38 (V): CB 32.887 32.887 34.216 -1.329 RESID 38 (V): H 8.054 8.054 8.346 -0.292 RESID 39 (G): N 111.351 111.351 113.955 -2.604 RESID 39 (G): C 172.429 172.429 173.555 -1.126 RESID 39 (G): CA 45.473 45.473 45.061 0.412 RESID 39 (G): H 8.329 8.329 8.516 -0.187 RESID 40 (N): N 118.075 118.075 118.452 -0.377 RESID 40 (N): HA 4.945 4.945 5.085 -0.140 RESID 40 (N): C 173.984 173.984 173.939 0.045 RESID 40 (N): CA 53.754 53.754 52.560 1.194 RESID 40 (N): CB 39.972 39.972 41.182 -1.210 RESID 40 (N): H 8.359 8.359 7.874 0.485 RESID 41 (C): N 120.609 120.609 118.509 2.100 RESID 41 (C): HA 5.538 5.538 4.919 0.619 RESID 41 (C): C 172.689 172.689 173.815 -1.126 RESID 41 (C): CA 56.317 56.317 58.155 -1.838 RESID 41 (C): CB 48.409 48.409 28.096 20.313 RESID 41 (C): H 8.653 8.653 8.692 -0.039 RESID 42 (M): N 120.998 120.998 121.384 -0.386 RESID 42 (M): HA 5.164 5.164 4.734 0.430 RESID 42 (M): C 175.208 175.208 175.161 0.047 RESID 42 (M): CA 54.853 54.853 54.031 0.822 RESID 42 (M): CB 37.960 37.960 36.544 1.416 RESID 42 (M): H 8.967 8.967 8.460 0.507 RESID 43 (C): N 122.297 122.297 118.889 3.408 RESID 43 (C): HA 5.505 5.505 4.358 1.147 RESID 43 (C): C 175.820 175.820 175.190 0.630 RESID 43 (C): CA 53.494 53.494 60.407 -6.913 RESID 43 (C): CB 35.707 35.707 26.764 8.943 RESID 43 (C): H 9.478 9.478 8.289 1.189 RESID 44 (G): N 114.932 114.932 109.239 5.693 RESID 44 (G): CA 45.625 45.625 43.742 1.883 RESID 44 (G): H 9.712 9.712 7.902 1.810 RESID 45 (P): HA 4.616 4.616 4.482 0.134 RESID 45 (P): C 175.386 175.386 176.395 -1.009 RESID 45 (P): CA 62.940 62.940 62.788 0.152 RESID 45 (P): CB 32.225 32.225 32.456 -0.231 RESID 46 (K): N 121.021 121.021 122.130 -1.109 RESID 46 (K): HA 4.278 4.278 4.377 -0.099 RESID 46 (K): C 174.902 174.902 176.989 -2.087 RESID 46 (K): CA 56.807 56.807 56.148 0.659 RESID 46 (K): CB 33.533 33.533 33.101 0.432 RESID 46 (K): H 8.421 8.421 8.400 0.021 N HA C CA CB H RESID 3 (E): -0.552 0.014 -1.872 0.294 0.216 0.011 RESID 4 (C): -2.625 0.378 -2.521 -3.865 13.482 -0.751 RESID 5 (M): -1.835 0.008 -1.003 1.267 -0.477 0.360 RESID 6 (T): 3.505 -0.267 0.110 1.279 0.658 0.037 RESID 7 (D): 5.194 -0.120 -1.757 1.509 -1.395 0.329 RESID 8 (G): 1.134 ----- -1.713 0.038 ----- 0.954 RESID 9 (T): -3.342 -0.186 -1.443 0.947 0.467 0.194 RESID 10 (V): -0.071 0.507 -2.934 0.090 0.382 -0.045 RESID 11 (C): -3.026 0.048 -3.219 -2.700 17.900 -0.251 RESID 12 (Y): -1.476 0.177 -0.870 -0.431 -1.499 0.066 RESID 13 (I): -1.273 0.163 -0.892 -0.143 0.511 -0.265 RESID 14 (H): -0.962 0.255 -1.222 -0.024 -1.053 0.315 RESID 15 (N): -1.265 0.247 -0.339 0.187 0.139 0.255 RESID 16 (H): 2.459 0.424 -0.492 -0.896 0.924 0.173 RESID 17 (N): 1.460 0.115 -1.078 0.205 0.135 0.681 RESID 18 (D): -4.487 0.219 0.923 0.021 -1.260 -0.056 RESID 19 (C): -0.732 0.154 -1.321 -3.502 7.129 -0.332 RESID 20 (C): -0.417 0.315 0.292 -3.924 11.563 0.461 RESID 21 (G): 3.691 ----- -1.018 1.068 ----- 1.058 RESID 22 (S): 7.127 0.100 -4.097 -0.174 2.017 1.053 RESID 23 (C): -1.005 0.274 -3.393 -3.767 12.502 -0.039 RESID 24 (L): 4.038 0.103 -0.076 0.784 -0.653 -0.078 RESID 25 (C): -2.050 0.505 -1.663 -3.583 18.575 -0.111 RESID 26 (S): -2.960 0.213 -1.137 -0.211 0.479 0.150 RESID 27 (N): -6.751 0.019 -1.451 1.773 0.131 0.111 RESID 28 (G): -0.639 ----- ----- 0.924 ----- 0.778 RESID 29 (P): ----- 0.169 -0.126 0.395 -0.132 ----- RESID 30 (I): 2.965 -0.233 -0.502 0.515 -0.545 0.090 RESID 31 (A): -3.388 -0.041 -1.523 0.150 -0.290 -0.557 RESID 32 (R): -0.157 -0.382 ----- -0.085 -0.224 -0.373 RESID 33 (P): ----- -0.386 -0.958 0.160 0.033 ----- RESID 34 (W): -2.444 0.229 -1.823 -1.307 -0.613 -0.879 RESID 35 (E): 3.685 -0.108 -1.980 -0.618 -1.626 -0.049 RESID 36 (M): -0.842 -0.235 0.406 1.457 0.059 -0.192 RESID 37 (M): -5.135 -0.074 0.403 1.257 0.108 -0.281 RESID 38 (V): -6.968 -0.149 0.579 1.413 -1.329 -0.292 RESID 39 (G): -2.604 ----- -1.126 0.412 ----- -0.187 RESID 40 (N): -0.377 -0.140 0.045 1.194 -1.210 0.485 RESID 41 (C): 2.100 0.619 -1.126 -1.838 20.313 -0.039 RESID 42 (M): -0.386 0.430 0.047 0.822 1.416 0.507 RESID 43 (C): 3.408 1.147 0.630 -6.913 8.943 1.189 RESID 44 (G): 5.693 ----- ----- 1.883 ----- 1.810 RESID 45 (P): ----- 0.134 -1.009 0.152 -0.231 ----- RESID 46 (K): -1.109 -0.099 -2.087 0.659 0.432 0.021 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 42 Average Difference: 0.311 +/- 3.185 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 50 Average Difference: -0.122 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.553 ppm Count: 42 Average Difference: 1.078 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.866 ppm Count: 45 Average Difference: 0.274 +/- 1.867 ppm DATA CS_STAT_INFO CB RMS: 6.526 ppm Count: 40 Average Difference: -2.651 +/- 6.039 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 42 Average Difference: -0.161 +/- 0.530 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 120.343 1.681 RESID 2 (K): HA 4.529 4.529 4.540 -0.011 RESID 2 (K): C 175.284 175.284 174.790 0.494 RESID 2 (K): CA 56.758 56.758 55.662 1.096 RESID 2 (K): CB 33.354 33.354 33.337 0.017 RESID 2 (K): H 8.776 8.776 8.568 0.208 RESID 3 (E): N 122.436 122.436 122.477 -0.041 RESID 3 (E): HA 4.604 4.604 4.316 0.288 RESID 3 (E): C 174.367 174.367 175.982 -1.615 RESID 3 (E): CA 55.921 55.921 56.513 -0.592 RESID 3 (E): CB 29.309 29.309 27.867 1.442 RESID 3 (E): H 8.583 8.583 8.531 0.052 RESID 4 (C): N 117.664 117.664 120.825 -3.161 RESID 4 (C): HA 4.986 4.986 4.901 0.085 RESID 4 (C): C 172.658 172.658 174.362 -1.704 RESID 4 (C): CA 54.150 54.150 55.701 -1.551 RESID 4 (C): CB 42.390 42.390 29.858 12.532 RESID 4 (C): H 8.165 8.165 8.115 0.050 RESID 5 (M): N 118.071 118.071 119.773 -1.702 RESID 5 (M): HA 4.863 4.863 4.906 -0.043 RESID 5 (M): C 175.055 175.055 176.382 -1.327 RESID 5 (M): CA 55.789 55.789 54.705 1.084 RESID 5 (M): CB 34.599 34.599 35.553 -0.954 RESID 5 (M): H 9.075 9.075 8.744 0.331 RESID 6 (T): N 116.953 116.953 113.442 3.511 RESID 6 (T): HA 4.224 4.224 4.535 -0.311 RESID 6 (T): C 174.188 174.188 173.955 0.233 RESID 6 (T): CA 61.777 61.777 60.443 1.335 RESID 6 (T): CB 70.305 70.305 69.488 0.817 RESID 6 (T): H 8.492 8.492 8.387 0.105 RESID 7 (D): N 123.270 123.270 116.806 6.464 RESID 7 (D): HA 4.096 4.096 4.186 -0.090 RESID 7 (D): C 175.284 175.284 176.979 -1.695 RESID 7 (D): CA 55.824 55.824 54.116 1.708 RESID 7 (D): CB 39.211 39.211 40.727 -1.516 RESID 7 (D): H 8.643 8.643 8.306 0.337 RESID 8 (G): N 111.423 111.423 110.134 1.289 RESID 8 (G): C 173.117 173.117 174.630 -1.513 RESID 8 (G): CA 45.100 45.100 44.996 0.104 RESID 8 (G): H 9.329 9.329 8.427 0.902 RESID 9 (T): N 116.646 116.646 119.677 -3.031 RESID 9 (T): HA 4.320 4.320 4.436 -0.116 RESID 9 (T): C 172.913 172.913 174.631 -1.718 RESID 9 (T): CA 63.312 63.312 61.986 1.326 RESID 9 (T): CB 70.010 70.010 69.616 0.394 RESID 9 (T): H 7.695 7.695 7.454 0.241 RESID 10 (V): N 127.413 127.413 127.118 0.295 RESID 10 (V): HA 4.224 4.224 3.579 0.645 RESID 10 (V): C 173.194 173.194 175.943 -2.749 RESID 10 (V): CA 64.459 64.459 64.243 0.216 RESID 10 (V): CB 32.025 32.025 31.757 0.268 RESID 10 (V): H 8.605 8.605 8.550 0.055 RESID 11 (C): N 120.712 120.712 122.936 -2.224 RESID 11 (C): HA 4.984 4.984 4.793 0.191 RESID 11 (C): C 169.701 169.701 173.278 -3.577 RESID 11 (C): CA 53.788 53.788 56.559 -2.771 RESID 11 (C): CB 49.168 49.168 30.865 18.303 RESID 11 (C): H 7.743 7.743 8.126 -0.383 RESID 12 (Y): N 117.867 117.867 120.413 -2.546 RESID 12 (Y): HA 4.967 4.967 4.828 0.139 RESID 12 (Y): C 175.577 175.577 176.778 -1.201 RESID 12 (Y): CA 56.738 56.738 57.224 -0.486 RESID 12 (Y): CB 40.474 40.474 41.686 -1.212 RESID 12 (Y): H 8.324 8.324 8.134 0.190 RESID 13 (I): N 122.840 122.840 124.316 -1.476 RESID 13 (I): HA 4.075 4.075 3.912 0.163 RESID 13 (I): C 175.629 175.629 176.599 -0.970 RESID 13 (I): CA 62.842 62.842 62.900 -0.058 RESID 13 (I): CB 38.172 38.172 37.624 0.548 RESID 13 (I): H 8.502 8.502 8.868 -0.366 RESID 14 (H): N 117.156 117.156 117.499 -0.343 RESID 14 (H): HA 4.898 4.898 4.659 0.239 RESID 14 (H): C 173.219 173.219 174.495 -1.276 RESID 14 (H): CA 55.863 55.863 55.910 -0.047 RESID 14 (H): CB 28.348 28.348 29.235 -0.887 RESID 14 (H): H 8.437 8.437 8.050 0.387 RESID 15 (N): N 117.243 117.243 117.888 -0.645 RESID 15 (N): HA 4.937 4.937 4.714 0.223 RESID 15 (N): C 174.010 174.010 174.540 -0.530 RESID 15 (N): CA 53.123 53.123 53.017 0.107 RESID 15 (N): CB 39.746 39.746 39.877 -0.131 RESID 15 (N): H 7.934 7.934 7.619 0.315 RESID 16 (H): N 118.072 118.072 115.901 2.171 RESID 16 (H): HA 4.635 4.635 4.141 0.494 RESID 16 (H): C 173.449 173.449 173.863 -0.414 RESID 16 (H): CA 56.640 56.640 57.575 -0.935 RESID 16 (H): CB 28.451 28.451 27.527 0.924 RESID 16 (H): H 8.402 8.402 8.233 0.169 RESID 17 (N): N 120.144 120.144 117.695 2.449 RESID 17 (N): HA 4.915 4.915 4.767 0.148 RESID 17 (N): C 173.857 173.857 174.691 -0.834 RESID 17 (N): CA 53.517 53.517 53.935 -0.418 RESID 17 (N): CB 39.155 39.155 39.398 -0.243 RESID 17 (N): H 8.567 8.567 7.837 0.730 RESID 18 (D): N 121.570 121.570 124.323 -2.753 RESID 18 (D): HA 5.082 5.082 4.798 0.284 RESID 18 (D): C 175.565 175.565 174.497 1.068 RESID 18 (D): CA 53.337 53.337 53.056 0.281 RESID 18 (D): CB 40.035 40.035 41.306 -1.271 RESID 18 (D): H 8.623 8.623 8.614 0.009 RESID 19 (C): N 119.788 119.788 120.495 -0.707 RESID 19 (C): HA 4.872 4.872 4.705 0.167 RESID 19 (C): C 174.188 174.188 175.823 -1.635 RESID 19 (C): CA 55.126 55.126 58.762 -3.636 RESID 19 (C): CB 36.169 36.169 29.364 6.804 RESID 19 (C): H 8.370 8.370 8.644 -0.274 RESID 20 (C): N 123.247 123.247 124.352 -1.105 RESID 20 (C): HA 4.608 4.608 4.289 0.319 RESID 20 (C): C 175.514 175.514 174.919 0.595 RESID 20 (C): CA 57.344 57.344 61.074 -3.730 RESID 20 (C): CB 39.211 39.211 27.490 11.721 RESID 20 (C): H 9.556 9.556 8.965 0.591 RESID 21 (G): N 109.083 109.083 105.206 3.877 RESID 21 (G): C 171.945 171.945 172.983 -1.038 RESID 21 (G): CA 45.117 45.117 43.698 1.419 RESID 21 (G): H 8.968 8.968 7.955 1.013 RESID 22 (S): N 121.727 121.727 114.605 7.122 RESID 22 (S): HA 4.798 4.798 4.673 0.125 RESID 22 (S): C 170.670 170.670 174.761 -4.091 RESID 22 (S): CA 57.668 57.668 58.126 -0.458 RESID 22 (S): CB 66.662 66.662 64.690 1.972 RESID 22 (S): H 9.116 9.116 8.051 1.065 RESID 23 (C): N 123.558 123.558 124.646 -1.088 RESID 23 (C): HA 4.946 4.946 4.673 0.273 RESID 23 (C): C 171.894 171.894 175.259 -3.365 RESID 23 (C): CA 55.865 55.865 59.605 -3.740 RESID 23 (C): CB 39.214 39.214 26.771 12.443 RESID 23 (C): H 8.848 8.848 8.886 -0.038 RESID 24 (L): N 131.578 131.578 127.394 4.184 RESID 24 (L): HA 4.746 4.746 4.654 0.092 RESID 24 (L): C 175.871 175.871 175.946 -0.075 RESID 24 (L): CA 54.601 54.601 53.818 0.783 RESID 24 (L): CB 43.222 43.222 43.983 -0.761 RESID 24 (L): H 8.582 8.582 8.661 -0.079 RESID 25 (C): N 122.657 122.657 124.168 -1.511 RESID 25 (C): HA 5.332 5.332 4.682 0.650 RESID 25 (C): C 173.806 173.806 175.382 -1.576 RESID 25 (C): CA 54.567 54.567 58.340 -3.773 RESID 25 (C): CB 45.295 45.295 26.823 18.471 RESID 25 (C): H 8.832 8.832 9.047 -0.215 RESID 26 (S): N 117.664 117.664 119.363 -1.699 RESID 26 (S): HA 4.648 4.648 4.505 0.143 RESID 26 (S): C 173.194 173.194 174.424 -1.230 RESID 26 (S): CA 58.458 58.458 58.149 0.309 RESID 26 (S): CB 64.218 64.218 63.528 0.690 RESID 26 (S): H 8.550 8.550 8.405 0.145 RESID 27 (N): N 120.609 120.609 126.961 -6.352 RESID 27 (N): HA 4.954 4.954 5.016 -0.062 RESID 27 (N): C 174.341 174.341 175.995 -1.654 RESID 27 (N): CA 53.498 53.498 52.119 1.379 RESID 27 (N): CB 39.401 39.401 38.933 0.468 RESID 27 (N): H 8.663 8.663 8.547 0.116 RESID 28 (G): N 109.128 109.128 110.405 -1.277 RESID 28 (G): CA 45.293 45.293 44.440 0.853 RESID 28 (G): H 8.232 8.232 7.481 0.751 RESID 29 (P): HA 4.573 4.573 4.433 0.140 RESID 29 (P): C 176.100 176.100 175.925 0.175 RESID 29 (P): CA 63.446 63.446 62.715 0.731 RESID 29 (P): CB 32.141 32.141 32.535 -0.394 RESID 30 (I): N 120.101 120.101 114.398 5.703 RESID 30 (I): HA 4.258 4.258 4.582 -0.324 RESID 30 (I): C 174.928 174.928 175.505 -0.577 RESID 30 (I): CA 61.164 61.164 60.660 0.504 RESID 30 (I): CB 39.008 39.008 38.812 0.196 RESID 30 (I): H 8.059 8.059 8.177 -0.118 RESID 31 (A): N 127.003 127.003 130.891 -3.888 RESID 31 (A): HA 4.432 4.432 4.417 0.015 RESID 31 (A): C 176.355 176.355 177.219 -0.864 RESID 31 (A): CA 52.896 52.896 52.836 0.060 RESID 31 (A): CB 19.465 19.465 19.958 -0.493 RESID 31 (A): H 8.303 8.303 8.880 -0.577 RESID 32 (R): N 118.980 118.980 117.186 1.794 RESID 32 (R): HA 4.479 4.479 4.706 -0.227 RESID 32 (R): CA 53.593 53.593 54.293 -0.700 RESID 32 (R): CB 30.351 30.351 29.537 0.814 RESID 32 (R): H 7.910 7.910 8.170 -0.260 RESID 33 (P): HA 4.389 4.389 4.783 -0.394 RESID 33 (P): C 175.947 175.947 176.164 -0.217 RESID 33 (P): CA 64.559 64.559 63.739 0.820 RESID 33 (P): CB 31.935 31.935 31.684 0.251 RESID 34 (W): N 116.547 116.547 118.168 -1.621 RESID 34 (W): HA 4.770 4.770 4.605 0.165 RESID 34 (W): C 175.488 175.488 177.726 -2.238 RESID 34 (W): CA 57.887 57.887 58.443 -0.556 RESID 34 (W): CB 28.588 28.588 29.351 -0.763 RESID 34 (W): H 7.479 7.479 8.314 -0.835 RESID 35 (E): N 120.618 120.618 117.662 2.956 RESID 35 (E): HA 4.382 4.382 4.354 0.028 RESID 35 (E): C 174.902 174.902 176.519 -1.617 RESID 35 (E): CA 56.567 56.567 57.326 -0.759 RESID 35 (E): CB 29.320 29.320 31.070 -1.750 RESID 35 (E): H 7.817 7.817 7.745 0.072 RESID 36 (M): N 119.553 119.553 114.960 4.593 RESID 36 (M): HA 4.535 4.535 4.615 -0.080 RESID 36 (M): C 175.182 175.182 174.453 0.729 RESID 36 (M): CA 56.026 56.026 55.904 0.122 RESID 36 (M): CB 33.032 33.032 34.249 -1.217 RESID 36 (M): H 8.132 8.132 7.477 0.655 RESID 37 (M): N 120.609 120.609 124.921 -4.312 RESID 37 (M): HA 4.629 4.629 4.784 -0.155 RESID 37 (M): C 175.081 175.081 174.923 0.158 RESID 37 (M): CA 56.043 56.043 54.756 1.287 RESID 37 (M): CB 33.041 33.041 33.955 -0.913 RESID 37 (M): H 8.289 8.289 8.428 -0.139 RESID 38 (V): N 119.594 119.594 126.534 -6.940 RESID 38 (V): HA 4.338 4.338 4.218 0.120 RESID 38 (V): C 175.335 175.335 175.382 -0.047 RESID 38 (V): CA 62.647 62.647 62.029 0.619 RESID 38 (V): CB 32.887 32.887 31.717 1.170 RESID 38 (V): H 8.054 8.054 8.559 -0.505 RESID 39 (G): N 111.351 111.351 114.284 -2.933 RESID 39 (G): C 172.429 172.429 173.563 -1.134 RESID 39 (G): CA 45.473 45.473 45.140 0.333 RESID 39 (G): H 8.329 8.329 8.686 -0.357 RESID 40 (N): N 118.075 118.075 118.365 -0.290 RESID 40 (N): HA 4.945 4.945 5.102 -0.157 RESID 40 (N): C 173.984 173.984 173.863 0.121 RESID 40 (N): CA 53.754 53.754 52.423 1.331 RESID 40 (N): CB 39.972 39.972 41.755 -1.784 RESID 40 (N): H 8.359 8.359 7.835 0.524 RESID 41 (C): N 120.609 120.609 118.713 1.896 RESID 41 (C): HA 5.538 5.538 4.934 0.604 RESID 41 (C): C 172.689 172.689 173.826 -1.137 RESID 41 (C): CA 56.317 56.317 58.121 -1.804 RESID 41 (C): CB 48.409 48.409 28.100 20.309 RESID 41 (C): H 8.653 8.653 8.725 -0.072 RESID 42 (M): N 120.998 120.998 121.262 -0.264 RESID 42 (M): HA 5.164 5.164 4.719 0.445 RESID 42 (M): C 175.208 175.208 175.113 0.095 RESID 42 (M): CA 54.853 54.853 54.025 0.828 RESID 42 (M): CB 37.960 37.960 36.698 1.262 RESID 42 (M): H 8.967 8.967 8.460 0.507 RESID 43 (C): N 122.297 122.297 118.827 3.470 RESID 43 (C): HA 5.505 5.505 4.370 1.135 RESID 43 (C): C 175.820 175.820 175.210 0.610 RESID 43 (C): CA 53.494 53.494 60.371 -6.877 RESID 43 (C): CB 35.707 35.707 26.821 8.886 RESID 43 (C): H 9.478 9.478 8.283 1.195 RESID 44 (G): N 114.932 114.932 109.176 5.756 RESID 44 (G): CA 45.625 45.625 43.754 1.871 RESID 44 (G): H 9.712 9.712 7.818 1.894 RESID 45 (P): HA 4.616 4.616 4.608 0.008 RESID 45 (P): C 175.386 175.386 176.273 -0.887 RESID 45 (P): CA 62.940 62.940 62.644 0.296 RESID 45 (P): CB 32.225 32.225 32.611 -0.386 RESID 46 (K): N 121.021 121.021 122.423 -1.402 RESID 46 (K): HA 4.278 4.278 4.392 -0.114 RESID 46 (K): C 174.902 174.902 175.890 -0.988 RESID 46 (K): CA 56.807 56.807 56.062 0.745 RESID 46 (K): CB 33.533 33.533 33.080 0.453 RESID 46 (K): H 8.421 8.421 8.533 -0.112 N HA C CA CB H RESID 3 (E): -0.041 0.288 -1.615 -0.592 1.442 0.052 RESID 4 (C): -3.161 0.085 -1.704 -1.551 12.532 0.050 RESID 5 (M): -1.702 -0.043 -1.327 1.084 -0.954 0.331 RESID 6 (T): 3.511 -0.311 0.233 1.335 0.817 0.105 RESID 7 (D): 6.464 -0.090 -1.695 1.708 -1.516 0.337 RESID 8 (G): 1.289 ----- -1.513 0.104 ----- 0.902 RESID 9 (T): -3.031 -0.116 -1.718 1.326 0.394 0.241 RESID 10 (V): 0.295 0.645 -2.749 0.216 0.268 0.055 RESID 11 (C): -2.224 0.191 -3.577 -2.771 18.303 -0.383 RESID 12 (Y): -2.546 0.139 -1.201 -0.486 -1.212 0.190 RESID 13 (I): -1.476 0.163 -0.970 -0.058 0.548 -0.366 RESID 14 (H): -0.343 0.239 -1.276 -0.047 -0.887 0.387 RESID 15 (N): -0.645 0.223 -0.530 0.107 -0.131 0.315 RESID 16 (H): 2.171 0.494 -0.414 -0.935 0.924 0.169 RESID 17 (N): 2.449 0.148 -0.834 -0.418 -0.243 0.730 RESID 18 (D): -2.753 0.284 1.068 0.281 -1.271 0.009 RESID 19 (C): -0.707 0.167 -1.635 -3.636 6.804 -0.274 RESID 20 (C): -1.105 0.319 0.595 -3.730 11.721 0.591 RESID 21 (G): 3.877 ----- -1.038 1.419 ----- 1.013 RESID 22 (S): 7.122 0.125 -4.091 -0.458 1.972 1.065 RESID 23 (C): -1.088 0.273 -3.365 -3.740 12.443 -0.038 RESID 24 (L): 4.184 0.092 -0.075 0.783 -0.761 -0.079 RESID 25 (C): -1.511 0.650 -1.576 -3.773 18.471 -0.215 RESID 26 (S): -1.699 0.143 -1.230 0.309 0.690 0.145 RESID 27 (N): -6.352 -0.062 -1.654 1.379 0.468 0.116 RESID 28 (G): -1.277 ----- ----- 0.853 ----- 0.751 RESID 29 (P): ----- 0.140 0.175 0.731 -0.394 ----- RESID 30 (I): 5.703 -0.324 -0.577 0.504 0.196 -0.118 RESID 31 (A): -3.888 0.015 -0.864 0.060 -0.493 -0.577 RESID 32 (R): 1.794 -0.227 ----- -0.700 0.814 -0.260 RESID 33 (P): ----- -0.394 -0.217 0.820 0.251 ----- RESID 34 (W): -1.621 0.165 -2.238 -0.556 -0.763 -0.835 RESID 35 (E): 2.956 0.028 -1.617 -0.759 -1.750 0.072 RESID 36 (M): 4.593 -0.080 0.729 0.122 -1.217 0.655 RESID 37 (M): -4.312 -0.155 0.158 1.287 -0.913 -0.139 RESID 38 (V): -6.940 0.120 -0.047 0.619 1.170 -0.505 RESID 39 (G): -2.933 ----- -1.134 0.333 ----- -0.357 RESID 40 (N): -0.290 -0.157 0.121 1.331 -1.784 0.524 RESID 41 (C): 1.896 0.604 -1.137 -1.804 20.309 -0.072 RESID 42 (M): -0.264 0.445 0.095 0.828 1.262 0.507 RESID 43 (C): 3.470 1.135 0.610 -6.877 8.886 1.195 RESID 44 (G): 5.756 ----- ----- 1.871 ----- 1.894 RESID 45 (P): ----- 0.008 -0.887 0.296 -0.386 ----- RESID 46 (K): -1.402 -0.114 -0.988 0.745 0.453 -0.112 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 42 Average Difference: -0.140 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 50 Average Difference: -0.129 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.506 ppm Count: 42 Average Difference: 0.981 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.787 ppm Count: 45 Average Difference: 0.252 +/- 1.790 ppm DATA CS_STAT_INFO CB RMS: 6.506 ppm Count: 40 Average Difference: -2.662 +/- 6.012 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 42 Average Difference: -0.197 +/- 0.527 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.923 -1.899 RESID 2 (K): HA 4.529 4.529 4.419 0.110 RESID 2 (K): C 175.284 175.284 176.482 -1.198 RESID 2 (K): CA 56.758 56.758 56.257 0.501 RESID 2 (K): CB 33.354 33.354 33.211 0.143 RESID 2 (K): H 8.776 8.776 8.544 0.232 RESID 3 (E): N 122.436 122.436 125.680 -3.244 RESID 3 (E): HA 4.604 4.604 4.445 0.159 RESID 3 (E): C 174.367 174.367 176.060 -1.693 RESID 3 (E): CA 55.921 55.921 55.795 0.126 RESID 3 (E): CB 29.309 29.309 28.304 1.005 RESID 3 (E): H 8.583 8.583 8.658 -0.075 RESID 4 (C): N 117.664 117.664 118.290 -0.626 RESID 4 (C): HA 4.986 4.986 5.452 -0.466 RESID 4 (C): C 172.658 172.658 174.381 -1.723 RESID 4 (C): CA 54.150 54.150 55.773 -1.623 RESID 4 (C): CB 42.390 42.390 30.561 11.829 RESID 4 (C): H 8.165 8.165 7.997 0.168 RESID 5 (M): N 118.071 118.071 119.754 -1.683 RESID 5 (M): HA 4.863 4.863 4.858 0.005 RESID 5 (M): C 175.055 175.055 176.183 -1.128 RESID 5 (M): CA 55.789 55.789 54.452 1.337 RESID 5 (M): CB 34.599 34.599 34.769 -0.170 RESID 5 (M): H 9.075 9.075 8.622 0.453 RESID 6 (T): N 116.953 116.953 113.835 3.118 RESID 6 (T): HA 4.224 4.224 4.469 -0.245 RESID 6 (T): C 174.188 174.188 174.254 -0.066 RESID 6 (T): CA 61.777 61.777 60.764 1.014 RESID 6 (T): CB 70.305 70.305 69.445 0.860 RESID 6 (T): H 8.492 8.492 8.525 -0.033 RESID 7 (D): N 123.270 123.270 119.191 4.079 RESID 7 (D): HA 4.096 4.096 4.244 -0.148 RESID 7 (D): C 175.284 175.284 176.937 -1.653 RESID 7 (D): CA 55.824 55.824 54.908 0.916 RESID 7 (D): CB 39.211 39.211 40.758 -1.547 RESID 7 (D): H 8.643 8.643 8.380 0.263 RESID 8 (G): N 111.423 111.423 111.338 0.085 RESID 8 (G): C 173.117 173.117 174.939 -1.822 RESID 8 (G): CA 45.100 45.100 45.038 0.062 RESID 8 (G): H 9.329 9.329 8.307 1.022 RESID 9 (T): N 116.646 116.646 120.243 -3.597 RESID 9 (T): HA 4.320 4.320 4.384 -0.064 RESID 9 (T): C 172.913 172.913 174.525 -1.612 RESID 9 (T): CA 63.312 63.312 62.838 0.474 RESID 9 (T): CB 70.010 70.010 69.194 0.816 RESID 9 (T): H 7.695 7.695 7.491 0.204 RESID 10 (V): N 127.413 127.413 127.388 0.025 RESID 10 (V): HA 4.224 4.224 3.734 0.490 RESID 10 (V): C 173.194 173.194 175.995 -2.801 RESID 10 (V): CA 64.459 64.459 64.563 -0.104 RESID 10 (V): CB 32.025 32.025 31.355 0.670 RESID 10 (V): H 8.605 8.605 8.557 0.048 RESID 11 (C): N 120.712 120.712 126.173 -5.461 RESID 11 (C): HA 4.984 4.984 4.807 0.177 RESID 11 (C): C 169.701 169.701 172.503 -2.802 RESID 11 (C): CA 53.788 53.788 56.516 -2.728 RESID 11 (C): CB 49.168 49.168 30.290 18.878 RESID 11 (C): H 7.743 7.743 8.062 -0.319 RESID 12 (Y): N 117.867 117.867 118.764 -0.897 RESID 12 (Y): HA 4.967 4.967 4.857 0.110 RESID 12 (Y): C 175.577 175.577 176.919 -1.342 RESID 12 (Y): CA 56.738 56.738 57.083 -0.345 RESID 12 (Y): CB 40.474 40.474 42.679 -2.205 RESID 12 (Y): H 8.324 8.324 8.003 0.321 RESID 13 (I): N 122.840 122.840 123.626 -0.786 RESID 13 (I): HA 4.075 4.075 3.952 0.123 RESID 13 (I): C 175.629 175.629 176.516 -0.887 RESID 13 (I): CA 62.842 62.842 63.126 -0.284 RESID 13 (I): CB 38.172 38.172 37.547 0.625 RESID 13 (I): H 8.502 8.502 8.842 -0.340 RESID 14 (H): N 117.156 117.156 118.026 -0.870 RESID 14 (H): HA 4.898 4.898 4.704 0.194 RESID 14 (H): C 173.219 173.219 175.028 -1.809 RESID 14 (H): CA 55.863 55.863 55.970 -0.107 RESID 14 (H): CB 28.348 28.348 29.505 -1.157 RESID 14 (H): H 8.437 8.437 8.226 0.211 RESID 15 (N): N 117.243 117.243 118.584 -1.341 RESID 15 (N): HA 4.937 4.937 4.716 0.221 RESID 15 (N): C 174.010 174.010 174.656 -0.646 RESID 15 (N): CA 53.123 53.123 53.208 -0.085 RESID 15 (N): CB 39.746 39.746 39.404 0.342 RESID 15 (N): H 7.934 7.934 7.849 0.085 RESID 16 (H): N 118.072 118.072 116.911 1.161 RESID 16 (H): HA 4.635 4.635 4.258 0.377 RESID 16 (H): C 173.449 173.449 173.530 -0.081 RESID 16 (H): CA 56.640 56.640 56.990 -0.350 RESID 16 (H): CB 28.451 28.451 28.364 0.087 RESID 16 (H): H 8.402 8.402 8.466 -0.064 RESID 17 (N): N 120.144 120.144 118.269 1.875 RESID 17 (N): HA 4.915 4.915 4.721 0.194 RESID 17 (N): C 173.857 173.857 174.545 -0.688 RESID 17 (N): CA 53.517 53.517 53.307 0.210 RESID 17 (N): CB 39.155 39.155 39.712 -0.557 RESID 17 (N): H 8.567 8.567 7.955 0.612 RESID 18 (D): N 121.570 121.570 122.552 -0.982 RESID 18 (D): HA 5.082 5.082 4.801 0.281 RESID 18 (D): C 175.565 175.565 174.675 0.890 RESID 18 (D): CA 53.337 53.337 53.736 -0.399 RESID 18 (D): CB 40.035 40.035 41.777 -1.742 RESID 18 (D): H 8.623 8.623 8.500 0.123 RESID 19 (C): N 119.788 119.788 120.554 -0.766 RESID 19 (C): HA 4.872 4.872 4.709 0.163 RESID 19 (C): C 174.188 174.188 175.640 -1.452 RESID 19 (C): CA 55.126 55.126 58.453 -3.327 RESID 19 (C): CB 36.169 36.169 29.081 7.088 RESID 19 (C): H 8.370 8.370 8.778 -0.408 RESID 20 (C): N 123.247 123.247 124.195 -0.948 RESID 20 (C): HA 4.608 4.608 4.297 0.311 RESID 20 (C): C 175.514 175.514 174.744 0.770 RESID 20 (C): CA 57.344 57.344 61.309 -3.966 RESID 20 (C): CB 39.211 39.211 27.523 11.688 RESID 20 (C): H 9.556 9.556 8.773 0.783 RESID 21 (G): N 109.083 109.083 104.999 4.084 RESID 21 (G): C 171.945 171.945 173.114 -1.169 RESID 21 (G): CA 45.117 45.117 43.483 1.634 RESID 21 (G): H 8.968 8.968 7.861 1.107 RESID 22 (S): N 121.727 121.727 114.572 7.155 RESID 22 (S): HA 4.798 4.798 4.681 0.117 RESID 22 (S): C 170.670 170.670 174.562 -3.892 RESID 22 (S): CA 57.668 57.668 57.833 -0.165 RESID 22 (S): CB 66.662 66.662 64.941 1.721 RESID 22 (S): H 9.116 9.116 8.194 0.922 RESID 23 (C): N 123.558 123.558 123.001 0.557 RESID 23 (C): HA 4.946 4.946 4.739 0.207 RESID 23 (C): C 171.894 171.894 175.543 -3.649 RESID 23 (C): CA 55.865 55.865 59.482 -3.617 RESID 23 (C): CB 39.214 39.214 26.680 12.534 RESID 23 (C): H 8.848 8.848 8.815 0.033 RESID 24 (L): N 131.578 131.578 127.848 3.730 RESID 24 (L): HA 4.746 4.746 4.641 0.105 RESID 24 (L): C 175.871 175.871 175.964 -0.093 RESID 24 (L): CA 54.601 54.601 53.826 0.775 RESID 24 (L): CB 43.222 43.222 43.964 -0.742 RESID 24 (L): H 8.582 8.582 8.537 0.045 RESID 25 (C): N 122.657 122.657 125.011 -2.354 RESID 25 (C): HA 5.332 5.332 4.592 0.740 RESID 25 (C): C 173.806 173.806 175.327 -1.521 RESID 25 (C): CA 54.567 54.567 58.301 -3.734 RESID 25 (C): CB 45.295 45.295 26.401 18.894 RESID 25 (C): H 8.832 8.832 8.893 -0.061 RESID 26 (S): N 117.664 117.664 119.920 -2.256 RESID 26 (S): HA 4.648 4.648 4.444 0.204 RESID 26 (S): C 173.194 173.194 174.060 -0.866 RESID 26 (S): CA 58.458 58.458 58.707 -0.249 RESID 26 (S): CB 64.218 64.218 64.203 0.015 RESID 26 (S): H 8.550 8.550 8.352 0.198 RESID 27 (N): N 120.609 120.609 126.312 -5.703 RESID 27 (N): HA 4.954 4.954 4.895 0.059 RESID 27 (N): C 174.341 174.341 175.726 -1.385 RESID 27 (N): CA 53.498 53.498 51.890 1.608 RESID 27 (N): CB 39.401 39.401 39.112 0.289 RESID 27 (N): H 8.663 8.663 8.597 0.066 RESID 28 (G): N 109.128 109.128 109.244 -0.116 RESID 28 (G): CA 45.293 45.293 44.357 0.936 RESID 28 (G): H 8.232 8.232 7.643 0.589 RESID 29 (P): HA 4.573 4.573 4.391 0.182 RESID 29 (P): C 176.100 176.100 176.125 -0.025 RESID 29 (P): CA 63.446 63.446 63.170 0.276 RESID 29 (P): CB 32.141 32.141 32.337 -0.196 RESID 30 (I): N 120.101 120.101 121.716 -1.615 RESID 30 (I): HA 4.258 4.258 4.313 -0.055 RESID 30 (I): C 174.928 174.928 175.790 -0.862 RESID 30 (I): CA 61.164 61.164 60.801 0.363 RESID 30 (I): CB 39.008 39.008 39.144 -0.136 RESID 30 (I): H 8.059 8.059 8.256 -0.197 RESID 31 (A): N 127.003 127.003 130.529 -3.526 RESID 31 (A): HA 4.432 4.432 4.378 0.054 RESID 31 (A): C 176.355 176.355 177.517 -1.162 RESID 31 (A): CA 52.896 52.896 53.071 -0.175 RESID 31 (A): CB 19.465 19.465 19.735 -0.270 RESID 31 (A): H 8.303 8.303 8.696 -0.393 RESID 32 (R): N 118.980 118.980 118.407 0.573 RESID 32 (R): HA 4.479 4.479 4.868 -0.389 RESID 32 (R): CA 53.593 53.593 53.041 0.552 RESID 32 (R): CB 30.351 30.351 29.656 0.695 RESID 32 (R): H 7.910 7.910 8.057 -0.147 RESID 33 (P): HA 4.389 4.389 4.722 -0.333 RESID 33 (P): C 175.947 175.947 176.552 -0.605 RESID 33 (P): CA 64.559 64.559 64.071 0.488 RESID 33 (P): CB 31.935 31.935 32.045 -0.110 RESID 34 (W): N 116.547 116.547 118.193 -1.646 RESID 34 (W): HA 4.770 4.770 4.716 0.054 RESID 34 (W): C 175.488 175.488 177.465 -1.977 RESID 34 (W): CA 57.887 57.887 58.733 -0.846 RESID 34 (W): CB 28.588 28.588 29.510 -0.922 RESID 34 (W): H 7.479 7.479 8.293 -0.814 RESID 35 (E): N 120.618 120.618 117.688 2.930 RESID 35 (E): HA 4.382 4.382 4.509 -0.127 RESID 35 (E): C 174.902 174.902 176.802 -1.900 RESID 35 (E): CA 56.567 56.567 57.174 -0.607 RESID 35 (E): CB 29.320 29.320 31.036 -1.716 RESID 35 (E): H 7.817 7.817 7.784 0.033 RESID 36 (M): N 119.553 119.553 119.924 -0.371 RESID 36 (M): HA 4.535 4.535 4.730 -0.195 RESID 36 (M): C 175.182 175.182 174.774 0.408 RESID 36 (M): CA 56.026 56.026 54.446 1.580 RESID 36 (M): CB 33.032 33.032 33.543 -0.511 RESID 36 (M): H 8.132 8.132 8.443 -0.311 RESID 37 (M): N 120.609 120.609 124.544 -3.935 RESID 37 (M): HA 4.629 4.629 4.551 0.078 RESID 37 (M): C 175.081 175.081 176.011 -0.930 RESID 37 (M): CA 56.043 56.043 55.473 0.570 RESID 37 (M): CB 33.041 33.041 32.549 0.492 RESID 37 (M): H 8.289 8.289 8.865 -0.576 RESID 38 (V): N 119.594 119.594 126.171 -6.577 RESID 38 (V): HA 4.338 4.338 4.085 0.253 RESID 38 (V): C 175.335 175.335 174.524 0.811 RESID 38 (V): CA 62.647 62.647 62.141 0.506 RESID 38 (V): CB 32.887 32.887 30.181 2.706 RESID 38 (V): H 8.054 8.054 8.724 -0.670 RESID 39 (G): N 111.351 111.351 110.969 0.382 RESID 39 (G): C 172.429 172.429 173.674 -1.245 RESID 39 (G): CA 45.473 45.473 44.851 0.622 RESID 39 (G): H 8.329 8.329 7.513 0.816 RESID 40 (N): N 118.075 118.075 118.559 -0.484 RESID 40 (N): HA 4.945 4.945 4.958 -0.013 RESID 40 (N): C 173.984 173.984 173.927 0.057 RESID 40 (N): CA 53.754 53.754 52.394 1.360 RESID 40 (N): CB 39.972 39.972 40.710 -0.738 RESID 40 (N): H 8.359 8.359 7.786 0.573 RESID 41 (C): N 120.609 120.609 119.787 0.822 RESID 41 (C): HA 5.538 5.538 4.715 0.823 RESID 41 (C): C 172.689 172.689 173.848 -1.159 RESID 41 (C): CA 56.317 56.317 58.285 -1.968 RESID 41 (C): CB 48.409 48.409 28.359 20.050 RESID 41 (C): H 8.653 8.653 8.653 -0.000 RESID 42 (M): N 120.998 120.998 120.921 0.077 RESID 42 (M): HA 5.164 5.164 4.891 0.273 RESID 42 (M): C 175.208 175.208 175.241 -0.033 RESID 42 (M): CA 54.853 54.853 54.298 0.555 RESID 42 (M): CB 37.960 37.960 37.913 0.047 RESID 42 (M): H 8.967 8.967 8.367 0.600 RESID 43 (C): N 122.297 122.297 118.287 4.010 RESID 43 (C): HA 5.505 5.505 4.462 1.043 RESID 43 (C): C 175.820 175.820 174.935 0.885 RESID 43 (C): CA 53.494 53.494 60.008 -6.514 RESID 43 (C): CB 35.707 35.707 26.713 8.994 RESID 43 (C): H 9.478 9.478 8.203 1.275 RESID 44 (G): N 114.932 114.932 108.843 6.089 RESID 44 (G): CA 45.625 45.625 44.290 1.335 RESID 44 (G): H 9.712 9.712 7.915 1.797 RESID 45 (P): HA 4.616 4.616 4.561 0.055 RESID 45 (P): C 175.386 175.386 176.169 -0.783 RESID 45 (P): CA 62.940 62.940 62.809 0.131 RESID 45 (P): CB 32.225 32.225 32.616 -0.391 RESID 46 (K): N 121.021 121.021 122.333 -1.312 RESID 46 (K): HA 4.278 4.278 4.353 -0.075 RESID 46 (K): C 174.902 174.902 176.205 -1.303 RESID 46 (K): CA 56.807 56.807 56.125 0.682 RESID 46 (K): CB 33.533 33.533 32.632 0.901 RESID 46 (K): H 8.421 8.421 8.213 0.208 N HA C CA CB H RESID 3 (E): -3.244 0.159 -1.693 0.126 1.005 -0.075 RESID 4 (C): -0.626 -0.466 -1.723 -1.623 11.829 0.168 RESID 5 (M): -1.683 0.005 -1.128 1.337 -0.170 0.453 RESID 6 (T): 3.118 -0.245 -0.066 1.014 0.860 -0.033 RESID 7 (D): 4.079 -0.148 -1.653 0.916 -1.547 0.263 RESID 8 (G): 0.085 ----- -1.822 0.062 ----- 1.022 RESID 9 (T): -3.597 -0.064 -1.612 0.474 0.816 0.204 RESID 10 (V): 0.025 0.490 -2.801 -0.104 0.670 0.048 RESID 11 (C): -5.461 0.177 -2.802 -2.728 18.878 -0.319 RESID 12 (Y): -0.897 0.110 -1.342 -0.345 -2.205 0.321 RESID 13 (I): -0.786 0.123 -0.887 -0.284 0.625 -0.340 RESID 14 (H): -0.870 0.194 -1.809 -0.107 -1.157 0.211 RESID 15 (N): -1.341 0.221 -0.646 -0.085 0.342 0.085 RESID 16 (H): 1.161 0.377 -0.081 -0.350 0.087 -0.064 RESID 17 (N): 1.875 0.194 -0.688 0.210 -0.557 0.612 RESID 18 (D): -0.982 0.281 0.890 -0.399 -1.742 0.123 RESID 19 (C): -0.766 0.163 -1.452 -3.327 7.088 -0.408 RESID 20 (C): -0.948 0.311 0.770 -3.966 11.688 0.783 RESID 21 (G): 4.084 ----- -1.169 1.634 ----- 1.107 RESID 22 (S): 7.155 0.117 -3.892 -0.165 1.721 0.922 RESID 23 (C): 0.557 0.207 -3.649 -3.617 12.534 0.033 RESID 24 (L): 3.730 0.105 -0.093 0.775 -0.742 0.045 RESID 25 (C): -2.354 0.740 -1.521 -3.734 18.894 -0.061 RESID 26 (S): -2.256 0.204 -0.866 -0.249 0.015 0.198 RESID 27 (N): -5.703 0.059 -1.385 1.608 0.289 0.066 RESID 28 (G): -0.116 ----- ----- 0.936 ----- 0.589 RESID 29 (P): ----- 0.182 -0.025 0.276 -0.196 ----- RESID 30 (I): -1.615 -0.055 -0.862 0.363 -0.136 -0.197 RESID 31 (A): -3.526 0.054 -1.162 -0.175 -0.270 -0.393 RESID 32 (R): 0.573 -0.389 ----- 0.552 0.695 -0.147 RESID 33 (P): ----- -0.333 -0.605 0.488 -0.110 ----- RESID 34 (W): -1.646 0.054 -1.977 -0.846 -0.922 -0.814 RESID 35 (E): 2.930 -0.127 -1.900 -0.607 -1.716 0.033 RESID 36 (M): -0.371 -0.195 0.408 1.580 -0.511 -0.311 RESID 37 (M): -3.935 0.078 -0.930 0.570 0.492 -0.576 RESID 38 (V): -6.577 0.253 0.811 0.506 2.706 -0.670 RESID 39 (G): 0.382 ----- -1.245 0.622 ----- 0.816 RESID 40 (N): -0.484 -0.013 0.057 1.360 -0.738 0.573 RESID 41 (C): 0.822 0.823 -1.159 -1.968 20.050 -0.000 RESID 42 (M): 0.077 0.273 -0.033 0.555 0.047 0.600 RESID 43 (C): 4.010 1.043 0.885 -6.514 8.994 1.275 RESID 44 (G): 6.089 ----- ----- 1.335 ----- 1.797 RESID 45 (P): ----- 0.055 -0.783 0.131 -0.391 ----- RESID 46 (K): -1.312 -0.075 -1.303 0.682 0.901 0.208 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 42 Average Difference: 0.292 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 50 Average Difference: -0.123 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.509 ppm Count: 42 Average Difference: 1.051 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 45 Average Difference: 0.280 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 6.544 ppm Count: 40 Average Difference: -2.706 +/- 6.034 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 42 Average Difference: -0.199 +/- 0.537 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.494 -1.470 RESID 2 (K): HA 4.529 4.529 4.434 0.095 RESID 2 (K): C 175.284 175.284 175.268 0.016 RESID 2 (K): CA 56.758 56.758 56.261 0.497 RESID 2 (K): CB 33.354 33.354 33.577 -0.223 RESID 2 (K): H 8.776 8.776 8.401 0.375 RESID 3 (E): N 122.436 122.436 123.117 -0.681 RESID 3 (E): HA 4.604 4.604 4.657 -0.053 RESID 3 (E): C 174.367 174.367 175.500 -1.133 RESID 3 (E): CA 55.921 55.921 55.886 0.035 RESID 3 (E): CB 29.309 29.309 28.993 0.316 RESID 3 (E): H 8.583 8.583 8.585 -0.002 RESID 4 (C): N 117.664 117.664 118.137 -0.473 RESID 4 (C): HA 4.986 4.986 5.299 -0.313 RESID 4 (C): C 172.658 172.658 173.696 -1.038 RESID 4 (C): CA 54.150 54.150 55.962 -1.812 RESID 4 (C): CB 42.390 42.390 30.531 11.859 RESID 4 (C): H 8.165 8.165 8.237 -0.072 RESID 5 (M): N 118.071 118.071 120.324 -2.253 RESID 5 (M): HA 4.863 4.863 4.858 0.005 RESID 5 (M): C 175.055 175.055 175.887 -0.832 RESID 5 (M): CA 55.789 55.789 54.328 1.461 RESID 5 (M): CB 34.599 34.599 34.857 -0.258 RESID 5 (M): H 9.075 9.075 8.739 0.336 RESID 6 (T): N 116.953 116.953 113.056 3.897 RESID 6 (T): HA 4.224 4.224 4.539 -0.315 RESID 6 (T): C 174.188 174.188 174.012 0.176 RESID 6 (T): CA 61.777 61.777 60.705 1.072 RESID 6 (T): CB 70.305 70.305 70.186 0.119 RESID 6 (T): H 8.492 8.492 8.481 0.011 RESID 7 (D): N 123.270 123.270 117.417 5.853 RESID 7 (D): HA 4.096 4.096 4.249 -0.153 RESID 7 (D): C 175.284 175.284 176.977 -1.693 RESID 7 (D): CA 55.824 55.824 54.408 1.416 RESID 7 (D): CB 39.211 39.211 40.634 -1.423 RESID 7 (D): H 8.643 8.643 8.266 0.377 RESID 8 (G): N 111.423 111.423 109.917 1.506 RESID 8 (G): C 173.117 173.117 174.700 -1.583 RESID 8 (G): CA 45.100 45.100 45.010 0.090 RESID 8 (G): H 9.329 9.329 8.375 0.954 RESID 9 (T): N 116.646 116.646 119.773 -3.127 RESID 9 (T): HA 4.320 4.320 4.443 -0.123 RESID 9 (T): C 172.913 172.913 174.481 -1.568 RESID 9 (T): CA 63.312 63.312 62.517 0.795 RESID 9 (T): CB 70.010 70.010 69.413 0.597 RESID 9 (T): H 7.695 7.695 7.506 0.189 RESID 10 (V): N 127.413 127.413 126.977 0.436 RESID 10 (V): HA 4.224 4.224 3.661 0.563 RESID 10 (V): C 173.194 173.194 176.047 -2.853 RESID 10 (V): CA 64.459 64.459 64.530 -0.071 RESID 10 (V): CB 32.025 32.025 31.459 0.566 RESID 10 (V): H 8.605 8.605 8.604 0.001 RESID 11 (C): N 120.712 120.712 124.599 -3.887 RESID 11 (C): HA 4.984 4.984 4.841 0.143 RESID 11 (C): C 169.701 169.701 172.406 -2.705 RESID 11 (C): CA 53.788 53.788 56.222 -2.434 RESID 11 (C): CB 49.168 49.168 30.210 18.958 RESID 11 (C): H 7.743 7.743 8.041 -0.298 RESID 12 (Y): N 117.867 117.867 118.578 -0.711 RESID 12 (Y): HA 4.967 4.967 4.810 0.157 RESID 12 (Y): C 175.577 175.577 176.989 -1.412 RESID 12 (Y): CA 56.738 56.738 57.074 -0.336 RESID 12 (Y): CB 40.474 40.474 42.295 -1.821 RESID 12 (Y): H 8.324 8.324 8.413 -0.089 RESID 13 (I): N 122.840 122.840 123.220 -0.380 RESID 13 (I): HA 4.075 4.075 4.008 0.067 RESID 13 (I): C 175.629 175.629 176.485 -0.856 RESID 13 (I): CA 62.842 62.842 62.909 -0.067 RESID 13 (I): CB 38.172 38.172 37.604 0.568 RESID 13 (I): H 8.502 8.502 8.861 -0.359 RESID 14 (H): N 117.156 117.156 118.488 -1.332 RESID 14 (H): HA 4.898 4.898 4.758 0.140 RESID 14 (H): C 173.219 173.219 174.770 -1.551 RESID 14 (H): CA 55.863 55.863 56.040 -0.177 RESID 14 (H): CB 28.348 28.348 29.325 -0.977 RESID 14 (H): H 8.437 8.437 8.267 0.170 RESID 15 (N): N 117.243 117.243 118.378 -1.135 RESID 15 (N): HA 4.937 4.937 4.687 0.250 RESID 15 (N): C 174.010 174.010 174.805 -0.795 RESID 15 (N): CA 53.123 53.123 53.182 -0.059 RESID 15 (N): CB 39.746 39.746 39.745 0.001 RESID 15 (N): H 7.934 7.934 7.807 0.127 RESID 16 (H): N 118.072 118.072 117.302 0.770 RESID 16 (H): HA 4.635 4.635 4.287 0.348 RESID 16 (H): C 173.449 173.449 173.725 -0.276 RESID 16 (H): CA 56.640 56.640 57.201 -0.561 RESID 16 (H): CB 28.451 28.451 28.218 0.234 RESID 16 (H): H 8.402 8.402 8.440 -0.038 RESID 17 (N): N 120.144 120.144 117.892 2.252 RESID 17 (N): HA 4.915 4.915 4.734 0.181 RESID 17 (N): C 173.857 173.857 174.802 -0.945 RESID 17 (N): CA 53.517 53.517 53.420 0.097 RESID 17 (N): CB 39.155 39.155 39.611 -0.456 RESID 17 (N): H 8.567 8.567 7.958 0.609 RESID 18 (D): N 121.570 121.570 123.620 -2.050 RESID 18 (D): HA 5.082 5.082 4.778 0.304 RESID 18 (D): C 175.565 175.565 174.922 0.643 RESID 18 (D): CA 53.337 53.337 53.610 -0.273 RESID 18 (D): CB 40.035 40.035 41.754 -1.719 RESID 18 (D): H 8.623 8.623 8.407 0.216 RESID 19 (C): N 119.788 119.788 120.696 -0.908 RESID 19 (C): HA 4.872 4.872 4.722 0.150 RESID 19 (C): C 174.188 174.188 175.570 -1.382 RESID 19 (C): CA 55.126 55.126 58.677 -3.551 RESID 19 (C): CB 36.169 36.169 28.784 7.385 RESID 19 (C): H 8.370 8.370 8.628 -0.258 RESID 20 (C): N 123.247 123.247 124.339 -1.092 RESID 20 (C): HA 4.608 4.608 4.319 0.289 RESID 20 (C): C 175.514 175.514 175.315 0.199 RESID 20 (C): CA 57.344 57.344 60.653 -3.309 RESID 20 (C): CB 39.211 39.211 27.314 11.896 RESID 20 (C): H 9.556 9.556 8.901 0.655 RESID 21 (G): N 109.083 109.083 106.306 2.777 RESID 21 (G): C 171.945 171.945 172.951 -1.006 RESID 21 (G): CA 45.117 45.117 43.602 1.515 RESID 21 (G): H 8.968 8.968 7.875 1.093 RESID 22 (S): N 121.727 121.727 114.446 7.281 RESID 22 (S): HA 4.798 4.798 4.666 0.132 RESID 22 (S): C 170.670 170.670 174.559 -3.889 RESID 22 (S): CA 57.668 57.668 57.283 0.385 RESID 22 (S): CB 66.662 66.662 64.829 1.833 RESID 22 (S): H 9.116 9.116 8.131 0.985 RESID 23 (C): N 123.558 123.558 123.388 0.170 RESID 23 (C): HA 4.946 4.946 4.713 0.233 RESID 23 (C): C 171.894 171.894 175.449 -3.555 RESID 23 (C): CA 55.865 55.865 59.471 -3.606 RESID 23 (C): CB 39.214 39.214 26.677 12.537 RESID 23 (C): H 8.848 8.848 8.814 0.034 RESID 24 (L): N 131.578 131.578 127.816 3.762 RESID 24 (L): HA 4.746 4.746 4.643 0.103 RESID 24 (L): C 175.871 175.871 175.954 -0.083 RESID 24 (L): CA 54.601 54.601 53.818 0.783 RESID 24 (L): CB 43.222 43.222 43.936 -0.714 RESID 24 (L): H 8.582 8.582 8.543 0.039 RESID 25 (C): N 122.657 122.657 124.341 -1.684 RESID 25 (C): HA 5.332 5.332 4.592 0.740 RESID 25 (C): C 173.806 173.806 175.521 -1.715 RESID 25 (C): CA 54.567 54.567 58.170 -3.603 RESID 25 (C): CB 45.295 45.295 26.291 19.004 RESID 25 (C): H 8.832 8.832 8.970 -0.138 RESID 26 (S): N 117.664 117.664 120.156 -2.492 RESID 26 (S): HA 4.648 4.648 4.501 0.147 RESID 26 (S): C 173.194 173.194 174.709 -1.515 RESID 26 (S): CA 58.458 58.458 58.374 0.084 RESID 26 (S): CB 64.218 64.218 64.267 -0.049 RESID 26 (S): H 8.550 8.550 8.475 0.075 RESID 27 (N): N 120.609 120.609 123.188 -2.579 RESID 27 (N): HA 4.954 4.954 4.971 -0.017 RESID 27 (N): C 174.341 174.341 176.101 -1.760 RESID 27 (N): CA 53.498 53.498 52.308 1.190 RESID 27 (N): CB 39.401 39.401 39.025 0.376 RESID 27 (N): H 8.663 8.663 8.657 0.006 RESID 28 (G): N 109.128 109.128 109.717 -0.589 RESID 28 (G): CA 45.293 45.293 44.356 0.937 RESID 28 (G): H 8.232 8.232 7.738 0.494 RESID 29 (P): HA 4.573 4.573 4.405 0.168 RESID 29 (P): C 176.100 176.100 176.152 -0.052 RESID 29 (P): CA 63.446 63.446 63.100 0.346 RESID 29 (P): CB 32.141 32.141 32.234 -0.093 RESID 30 (I): N 120.101 120.101 116.992 3.109 RESID 30 (I): HA 4.258 4.258 4.529 -0.271 RESID 30 (I): C 174.928 174.928 175.207 -0.279 RESID 30 (I): CA 61.164 61.164 60.375 0.789 RESID 30 (I): CB 39.008 39.008 39.138 -0.130 RESID 30 (I): H 8.059 8.059 8.007 0.052 RESID 31 (A): N 127.003 127.003 130.381 -3.378 RESID 31 (A): HA 4.432 4.432 4.524 -0.092 RESID 31 (A): C 176.355 176.355 177.877 -1.522 RESID 31 (A): CA 52.896 52.896 52.779 0.117 RESID 31 (A): CB 19.465 19.465 19.839 -0.374 RESID 31 (A): H 8.303 8.303 8.854 -0.551 RESID 32 (R): N 118.980 118.980 119.606 -0.626 RESID 32 (R): HA 4.479 4.479 4.922 -0.443 RESID 32 (R): CA 53.593 53.593 52.798 0.795 RESID 32 (R): CB 30.351 30.351 29.767 0.584 RESID 32 (R): H 7.910 7.910 8.232 -0.322 RESID 33 (P): HA 4.389 4.389 4.680 -0.291 RESID 33 (P): C 175.947 175.947 176.135 -0.188 RESID 33 (P): CA 64.559 64.559 63.959 0.600 RESID 33 (P): CB 31.935 31.935 32.084 -0.148 RESID 34 (W): N 116.547 116.547 117.254 -0.707 RESID 34 (W): HA 4.770 4.770 4.611 0.159 RESID 34 (W): C 175.488 175.488 177.326 -1.838 RESID 34 (W): CA 57.887 57.887 58.708 -0.821 RESID 34 (W): CB 28.588 28.588 29.278 -0.690 RESID 34 (W): H 7.479 7.479 8.171 -0.692 RESID 35 (E): N 120.618 120.618 116.408 4.210 RESID 35 (E): HA 4.382 4.382 4.530 -0.148 RESID 35 (E): C 174.902 174.902 177.023 -2.121 RESID 35 (E): CA 56.567 56.567 56.820 -0.253 RESID 35 (E): CB 29.320 29.320 31.600 -2.280 RESID 35 (E): H 7.817 7.817 7.936 -0.119 RESID 36 (M): N 119.553 119.553 118.480 1.073 RESID 36 (M): HA 4.535 4.535 4.781 -0.246 RESID 36 (M): C 175.182 175.182 174.865 0.317 RESID 36 (M): CA 56.026 56.026 54.537 1.489 RESID 36 (M): CB 33.032 33.032 33.655 -0.623 RESID 36 (M): H 8.132 8.132 8.301 -0.169 RESID 37 (M): N 120.609 120.609 124.333 -3.724 RESID 37 (M): HA 4.629 4.629 4.564 0.065 RESID 37 (M): C 175.081 175.081 174.864 0.217 RESID 37 (M): CA 56.043 56.043 54.705 1.339 RESID 37 (M): CB 33.041 33.041 32.465 0.576 RESID 37 (M): H 8.289 8.289 8.564 -0.275 RESID 38 (V): N 119.594 119.594 126.971 -7.377 RESID 38 (V): HA 4.338 4.338 4.093 0.245 RESID 38 (V): C 175.335 175.335 175.752 -0.417 RESID 38 (V): CA 62.647 62.647 61.511 1.136 RESID 38 (V): CB 32.887 32.887 30.453 2.434 RESID 38 (V): H 8.054 8.054 8.349 -0.295 RESID 39 (G): N 111.351 111.351 114.623 -3.272 RESID 39 (G): C 172.429 172.429 173.339 -0.910 RESID 39 (G): CA 45.473 45.473 45.139 0.334 RESID 39 (G): H 8.329 8.329 8.234 0.095 RESID 40 (N): N 118.075 118.075 118.509 -0.434 RESID 40 (N): HA 4.945 4.945 4.903 0.042 RESID 40 (N): C 173.984 173.984 173.591 0.393 RESID 40 (N): CA 53.754 53.754 51.868 1.886 RESID 40 (N): CB 39.972 39.972 40.416 -0.445 RESID 40 (N): H 8.359 8.359 7.898 0.461 RESID 41 (C): N 120.609 120.609 119.382 1.227 RESID 41 (C): HA 5.538 5.538 4.782 0.756 RESID 41 (C): C 172.689 172.689 173.886 -1.197 RESID 41 (C): CA 56.317 56.317 58.326 -2.009 RESID 41 (C): CB 48.409 48.409 28.537 19.872 RESID 41 (C): H 8.653 8.653 8.650 0.003 RESID 42 (M): N 120.998 120.998 120.750 0.248 RESID 42 (M): HA 5.164 5.164 4.865 0.299 RESID 42 (M): C 175.208 175.208 175.249 -0.041 RESID 42 (M): CA 54.853 54.853 54.298 0.555 RESID 42 (M): CB 37.960 37.960 37.839 0.121 RESID 42 (M): H 8.967 8.967 8.374 0.593 RESID 43 (C): N 122.297 122.297 118.291 4.006 RESID 43 (C): HA 5.505 5.505 4.436 1.069 RESID 43 (C): C 175.820 175.820 174.882 0.938 RESID 43 (C): CA 53.494 53.494 60.053 -6.559 RESID 43 (C): CB 35.707 35.707 26.679 9.028 RESID 43 (C): H 9.478 9.478 8.173 1.305 RESID 44 (G): N 114.932 114.932 108.769 6.163 RESID 44 (G): CA 45.625 45.625 44.257 1.368 RESID 44 (G): H 9.712 9.712 7.885 1.827 RESID 45 (P): HA 4.616 4.616 4.531 0.085 RESID 45 (P): C 175.386 175.386 176.247 -0.861 RESID 45 (P): CA 62.940 62.940 62.788 0.152 RESID 45 (P): CB 32.225 32.225 32.500 -0.275 RESID 46 (K): N 121.021 121.021 121.969 -0.948 RESID 46 (K): HA 4.278 4.278 4.358 -0.080 RESID 46 (K): C 174.902 174.902 175.579 -0.677 RESID 46 (K): CA 56.807 56.807 56.481 0.326 RESID 46 (K): CB 33.533 33.533 32.644 0.889 RESID 46 (K): H 8.421 8.421 8.325 0.096 N HA C CA CB H RESID 3 (E): -0.681 -0.053 -1.133 0.035 0.316 -0.002 RESID 4 (C): -0.473 -0.313 -1.038 -1.812 11.859 -0.072 RESID 5 (M): -2.253 0.005 -0.832 1.461 -0.258 0.336 RESID 6 (T): 3.897 -0.315 0.176 1.072 0.119 0.011 RESID 7 (D): 5.853 -0.153 -1.693 1.416 -1.423 0.377 RESID 8 (G): 1.506 ----- -1.583 0.090 ----- 0.954 RESID 9 (T): -3.127 -0.123 -1.568 0.795 0.597 0.189 RESID 10 (V): 0.436 0.563 -2.853 -0.071 0.566 0.001 RESID 11 (C): -3.887 0.143 -2.705 -2.434 18.958 -0.298 RESID 12 (Y): -0.711 0.157 -1.412 -0.336 -1.821 -0.089 RESID 13 (I): -0.380 0.067 -0.856 -0.067 0.568 -0.359 RESID 14 (H): -1.332 0.140 -1.551 -0.177 -0.977 0.170 RESID 15 (N): -1.135 0.250 -0.795 -0.059 0.001 0.127 RESID 16 (H): 0.770 0.348 -0.276 -0.561 0.234 -0.038 RESID 17 (N): 2.252 0.181 -0.945 0.097 -0.456 0.609 RESID 18 (D): -2.050 0.304 0.643 -0.273 -1.719 0.216 RESID 19 (C): -0.908 0.150 -1.382 -3.551 7.385 -0.258 RESID 20 (C): -1.092 0.289 0.199 -3.309 11.896 0.655 RESID 21 (G): 2.777 ----- -1.006 1.515 ----- 1.093 RESID 22 (S): 7.281 0.132 -3.889 0.385 1.833 0.985 RESID 23 (C): 0.170 0.233 -3.555 -3.606 12.537 0.034 RESID 24 (L): 3.762 0.103 -0.083 0.783 -0.714 0.039 RESID 25 (C): -1.684 0.740 -1.715 -3.603 19.004 -0.138 RESID 26 (S): -2.492 0.147 -1.515 0.084 -0.049 0.075 RESID 27 (N): -2.579 -0.017 -1.760 1.190 0.376 0.006 RESID 28 (G): -0.589 ----- ----- 0.937 ----- 0.494 RESID 29 (P): ----- 0.168 -0.052 0.346 -0.093 ----- RESID 30 (I): 3.109 -0.271 -0.279 0.789 -0.130 0.052 RESID 31 (A): -3.378 -0.092 -1.522 0.117 -0.374 -0.551 RESID 32 (R): -0.626 -0.443 ----- 0.795 0.584 -0.322 RESID 33 (P): ----- -0.291 -0.188 0.600 -0.148 ----- RESID 34 (W): -0.707 0.159 -1.838 -0.821 -0.690 -0.692 RESID 35 (E): 4.210 -0.148 -2.121 -0.253 -2.280 -0.119 RESID 36 (M): 1.073 -0.246 0.317 1.489 -0.623 -0.169 RESID 37 (M): -3.724 0.065 0.217 1.339 0.576 -0.275 RESID 38 (V): -7.377 0.245 -0.417 1.136 2.434 -0.295 RESID 39 (G): -3.272 ----- -0.910 0.334 ----- 0.095 RESID 40 (N): -0.434 0.042 0.393 1.886 -0.445 0.461 RESID 41 (C): 1.227 0.756 -1.197 -2.009 19.872 0.003 RESID 42 (M): 0.248 0.299 -0.041 0.555 0.121 0.593 RESID 43 (C): 4.006 1.069 0.938 -6.559 9.028 1.305 RESID 44 (G): 6.163 ----- ----- 1.368 ----- 1.827 RESID 45 (P): ----- 0.085 -0.861 0.152 -0.275 ----- RESID 46 (K): -0.948 -0.080 -0.677 0.326 0.889 0.096 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 42 Average Difference: -0.034 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 50 Average Difference: -0.116 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 42 Average Difference: 0.984 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 45 Average Difference: 0.176 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 6.557 ppm Count: 40 Average Difference: -2.676 +/- 6.062 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 42 Average Difference: -0.179 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 124.082 -2.058 RESID 2 (K): HA 4.529 4.529 4.453 0.076 RESID 2 (K): C 175.284 175.284 174.800 0.484 RESID 2 (K): CA 56.758 56.758 56.021 0.737 RESID 2 (K): CB 33.354 33.354 34.274 -0.920 RESID 2 (K): H 8.776 8.776 8.510 0.266 RESID 3 (E): N 122.436 122.436 122.234 0.202 RESID 3 (E): HA 4.604 4.604 4.708 -0.104 RESID 3 (E): C 174.367 174.367 176.351 -1.984 RESID 3 (E): CA 55.921 55.921 55.660 0.261 RESID 3 (E): CB 29.309 29.309 29.497 -0.188 RESID 3 (E): H 8.583 8.583 8.627 -0.044 RESID 4 (C): N 117.664 117.664 121.218 -3.554 RESID 4 (C): HA 4.986 4.986 4.514 0.472 RESID 4 (C): C 172.658 172.658 174.874 -2.216 RESID 4 (C): CA 54.150 54.150 58.085 -3.935 RESID 4 (C): CB 42.390 42.390 28.769 13.621 RESID 4 (C): H 8.165 8.165 8.900 -0.735 RESID 5 (M): N 118.071 118.071 119.941 -1.870 RESID 5 (M): HA 4.863 4.863 4.828 0.035 RESID 5 (M): C 175.055 175.055 176.101 -1.046 RESID 5 (M): CA 55.789 55.789 54.477 1.312 RESID 5 (M): CB 34.599 34.599 35.012 -0.413 RESID 5 (M): H 9.075 9.075 8.629 0.446 RESID 6 (T): N 116.953 116.953 113.336 3.617 RESID 6 (T): HA 4.224 4.224 4.472 -0.248 RESID 6 (T): C 174.188 174.188 174.036 0.152 RESID 6 (T): CA 61.777 61.777 60.440 1.337 RESID 6 (T): CB 70.305 70.305 69.810 0.495 RESID 6 (T): H 8.492 8.492 8.445 0.047 RESID 7 (D): N 123.270 123.270 117.758 5.512 RESID 7 (D): HA 4.096 4.096 4.223 -0.127 RESID 7 (D): C 175.284 175.284 177.041 -1.757 RESID 7 (D): CA 55.824 55.824 54.240 1.584 RESID 7 (D): CB 39.211 39.211 40.857 -1.646 RESID 7 (D): H 8.643 8.643 8.352 0.291 RESID 8 (G): N 111.423 111.423 110.544 0.879 RESID 8 (G): C 173.117 173.117 174.494 -1.377 RESID 8 (G): CA 45.100 45.100 45.037 0.063 RESID 8 (G): H 9.329 9.329 8.406 0.923 RESID 9 (T): N 116.646 116.646 119.873 -3.227 RESID 9 (T): HA 4.320 4.320 4.527 -0.207 RESID 9 (T): C 172.913 172.913 174.524 -1.611 RESID 9 (T): CA 63.312 63.312 62.259 1.053 RESID 9 (T): CB 70.010 70.010 69.379 0.631 RESID 9 (T): H 7.695 7.695 7.458 0.237 RESID 10 (V): N 127.413 127.413 127.470 -0.057 RESID 10 (V): HA 4.224 4.224 3.725 0.499 RESID 10 (V): C 173.194 173.194 176.113 -2.919 RESID 10 (V): CA 64.459 64.459 64.083 0.376 RESID 10 (V): CB 32.025 32.025 31.318 0.707 RESID 10 (V): H 8.605 8.605 8.664 -0.059 RESID 11 (C): N 120.712 120.712 124.198 -3.486 RESID 11 (C): HA 4.984 4.984 4.894 0.090 RESID 11 (C): C 169.701 169.701 173.578 -3.877 RESID 11 (C): CA 53.788 53.788 56.539 -2.751 RESID 11 (C): CB 49.168 49.168 31.031 18.137 RESID 11 (C): H 7.743 7.743 8.278 -0.535 RESID 12 (Y): N 117.867 117.867 120.351 -2.484 RESID 12 (Y): HA 4.967 4.967 4.847 0.120 RESID 12 (Y): C 175.577 175.577 176.821 -1.244 RESID 12 (Y): CA 56.738 56.738 56.895 -0.157 RESID 12 (Y): CB 40.474 40.474 41.525 -1.051 RESID 12 (Y): H 8.324 8.324 8.238 0.086 RESID 13 (I): N 122.840 122.840 124.208 -1.368 RESID 13 (I): HA 4.075 4.075 3.947 0.128 RESID 13 (I): C 175.629 175.629 176.689 -1.060 RESID 13 (I): CA 62.842 62.842 62.789 0.053 RESID 13 (I): CB 38.172 38.172 37.586 0.586 RESID 13 (I): H 8.502 8.502 8.781 -0.279 RESID 14 (H): N 117.156 117.156 118.238 -1.082 RESID 14 (H): HA 4.898 4.898 4.724 0.174 RESID 14 (H): C 173.219 173.219 174.606 -1.387 RESID 14 (H): CA 55.863 55.863 55.993 -0.130 RESID 14 (H): CB 28.348 28.348 29.390 -1.042 RESID 14 (H): H 8.437 8.437 8.177 0.260 RESID 15 (N): N 117.243 117.243 118.168 -0.925 RESID 15 (N): HA 4.937 4.937 4.804 0.133 RESID 15 (N): C 174.010 174.010 173.897 0.113 RESID 15 (N): CA 53.123 53.123 53.394 -0.271 RESID 15 (N): CB 39.746 39.746 39.151 0.595 RESID 15 (N): H 7.934 7.934 7.653 0.281 RESID 16 (H): N 118.072 118.072 116.927 1.145 RESID 16 (H): HA 4.635 4.635 4.156 0.479 RESID 16 (H): C 173.449 173.449 173.656 -0.207 RESID 16 (H): CA 56.640 56.640 56.915 -0.275 RESID 16 (H): CB 28.451 28.451 28.346 0.105 RESID 16 (H): H 8.402 8.402 8.530 -0.128 RESID 17 (N): N 120.144 120.144 117.423 2.721 RESID 17 (N): HA 4.915 4.915 4.731 0.184 RESID 17 (N): C 173.857 173.857 174.322 -0.465 RESID 17 (N): CA 53.517 53.517 53.861 -0.344 RESID 17 (N): CB 39.155 39.155 39.478 -0.323 RESID 17 (N): H 8.567 8.567 7.862 0.705 RESID 18 (D): N 121.570 121.570 125.002 -3.432 RESID 18 (D): HA 5.082 5.082 4.840 0.242 RESID 18 (D): C 175.565 175.565 174.335 1.230 RESID 18 (D): CA 53.337 53.337 53.585 -0.248 RESID 18 (D): CB 40.035 40.035 41.881 -1.846 RESID 18 (D): H 8.623 8.623 8.571 0.052 RESID 19 (C): N 119.788 119.788 122.024 -2.236 RESID 19 (C): HA 4.872 4.872 4.712 0.160 RESID 19 (C): C 174.188 174.188 175.526 -1.338 RESID 19 (C): CA 55.126 55.126 58.700 -3.574 RESID 19 (C): CB 36.169 36.169 29.017 7.152 RESID 19 (C): H 8.370 8.370 8.615 -0.245 RESID 20 (C): N 123.247 123.247 123.304 -0.057 RESID 20 (C): HA 4.608 4.608 4.185 0.423 RESID 20 (C): C 175.514 175.514 174.878 0.636 RESID 20 (C): CA 57.344 57.344 61.293 -3.949 RESID 20 (C): CB 39.211 39.211 27.563 11.648 RESID 20 (C): H 9.556 9.556 8.992 0.564 RESID 21 (G): N 109.083 109.083 104.723 4.360 RESID 21 (G): C 171.945 171.945 173.026 -1.081 RESID 21 (G): CA 45.117 45.117 44.041 1.076 RESID 21 (G): H 8.968 8.968 7.864 1.104 RESID 22 (S): N 121.727 121.727 114.545 7.182 RESID 22 (S): HA 4.798 4.798 4.707 0.091 RESID 22 (S): C 170.670 170.670 174.792 -4.122 RESID 22 (S): CA 57.668 57.668 57.892 -0.223 RESID 22 (S): CB 66.662 66.662 64.747 1.915 RESID 22 (S): H 9.116 9.116 8.076 1.040 RESID 23 (C): N 123.558 123.558 124.315 -0.757 RESID 23 (C): HA 4.946 4.946 4.739 0.207 RESID 23 (C): C 171.894 171.894 175.281 -3.387 RESID 23 (C): CA 55.865 55.865 59.629 -3.764 RESID 23 (C): CB 39.214 39.214 26.716 12.498 RESID 23 (C): H 8.848 8.848 8.849 -0.001 RESID 24 (L): N 131.578 131.578 127.266 4.312 RESID 24 (L): HA 4.746 4.746 4.690 0.056 RESID 24 (L): C 175.871 175.871 175.908 -0.037 RESID 24 (L): CA 54.601 54.601 53.788 0.813 RESID 24 (L): CB 43.222 43.222 44.730 -1.508 RESID 24 (L): H 8.582 8.582 8.644 -0.062 RESID 25 (C): N 122.657 122.657 124.400 -1.743 RESID 25 (C): HA 5.332 5.332 4.852 0.480 RESID 25 (C): C 173.806 173.806 175.427 -1.621 RESID 25 (C): CA 54.567 54.567 58.139 -3.571 RESID 25 (C): CB 45.295 45.295 26.774 18.521 RESID 25 (C): H 8.832 8.832 8.930 -0.098 RESID 26 (S): N 117.664 117.664 120.274 -2.610 RESID 26 (S): HA 4.648 4.648 4.372 0.276 RESID 26 (S): C 173.194 173.194 174.331 -1.137 RESID 26 (S): CA 58.458 58.458 58.934 -0.476 RESID 26 (S): CB 64.218 64.218 63.492 0.726 RESID 26 (S): H 8.550 8.550 8.338 0.212 RESID 27 (N): N 120.609 120.609 126.623 -6.014 RESID 27 (N): HA 4.954 4.954 4.933 0.021 RESID 27 (N): C 174.341 174.341 175.963 -1.622 RESID 27 (N): CA 53.498 53.498 51.994 1.504 RESID 27 (N): CB 39.401 39.401 39.378 0.023 RESID 27 (N): H 8.663 8.663 8.625 0.038 RESID 28 (G): N 109.128 109.128 109.817 -0.689 RESID 28 (G): CA 45.293 45.293 44.324 0.969 RESID 28 (G): H 8.232 8.232 7.793 0.439 RESID 29 (P): HA 4.573 4.573 4.420 0.153 RESID 29 (P): C 176.100 176.100 176.102 -0.002 RESID 29 (P): CA 63.446 63.446 63.197 0.249 RESID 29 (P): CB 32.141 32.141 32.084 0.057 RESID 30 (I): N 120.101 120.101 117.390 2.711 RESID 30 (I): HA 4.258 4.258 4.562 -0.304 RESID 30 (I): C 174.928 174.928 175.350 -0.422 RESID 30 (I): CA 61.164 61.164 60.420 0.744 RESID 30 (I): CB 39.008 39.008 38.900 0.108 RESID 30 (I): H 8.059 8.059 8.038 0.021 RESID 31 (A): N 127.003 127.003 130.762 -3.759 RESID 31 (A): HA 4.432 4.432 4.425 0.007 RESID 31 (A): C 176.355 176.355 177.457 -1.102 RESID 31 (A): CA 52.896 52.896 52.843 0.053 RESID 31 (A): CB 19.465 19.465 19.739 -0.274 RESID 31 (A): H 8.303 8.303 8.821 -0.518 RESID 32 (R): N 118.980 118.980 118.960 0.020 RESID 32 (R): HA 4.479 4.479 4.809 -0.330 RESID 32 (R): CA 53.593 53.593 53.462 0.131 RESID 32 (R): CB 30.351 30.351 30.026 0.324 RESID 32 (R): H 7.910 7.910 8.210 -0.300 RESID 33 (P): HA 4.389 4.389 4.598 -0.209 RESID 33 (P): C 175.947 175.947 176.584 -0.637 RESID 33 (P): CA 64.559 64.559 64.185 0.374 RESID 33 (P): CB 31.935 31.935 31.987 -0.052 RESID 34 (W): N 116.547 116.547 117.142 -0.595 RESID 34 (W): HA 4.770 4.770 4.602 0.168 RESID 34 (W): C 175.488 175.488 177.240 -1.752 RESID 34 (W): CA 57.887 57.887 58.815 -0.928 RESID 34 (W): CB 28.588 28.588 29.498 -0.910 RESID 34 (W): H 7.479 7.479 8.213 -0.734 RESID 35 (E): N 120.618 120.618 116.616 4.002 RESID 35 (E): HA 4.382 4.382 4.484 -0.102 RESID 35 (E): C 174.902 174.902 177.493 -2.591 RESID 35 (E): CA 56.567 56.567 56.832 -0.265 RESID 35 (E): CB 29.320 29.320 30.953 -1.633 RESID 35 (E): H 7.817 7.817 7.816 0.001 RESID 36 (M): N 119.553 119.553 121.149 -1.596 RESID 36 (M): HA 4.535 4.535 4.624 -0.089 RESID 36 (M): C 175.182 175.182 174.683 0.499 RESID 36 (M): CA 56.026 56.026 54.181 1.845 RESID 36 (M): CB 33.032 33.032 31.966 1.066 RESID 36 (M): H 8.132 8.132 8.582 -0.450 RESID 37 (M): N 120.609 120.609 123.044 -2.435 RESID 37 (M): HA 4.629 4.629 4.452 0.177 RESID 37 (M): C 175.081 175.081 175.733 -0.652 RESID 37 (M): CA 56.043 56.043 55.981 0.062 RESID 37 (M): CB 33.041 33.041 31.658 1.383 RESID 37 (M): H 8.289 8.289 8.008 0.281 RESID 38 (V): N 119.594 119.594 119.830 -0.236 RESID 38 (V): HA 4.338 4.338 4.421 -0.083 RESID 38 (V): C 175.335 175.335 175.494 -0.159 RESID 38 (V): CA 62.647 62.647 60.697 1.950 RESID 38 (V): CB 32.887 32.887 31.199 1.688 RESID 38 (V): H 8.054 8.054 7.781 0.273 RESID 39 (G): N 111.351 111.351 111.119 0.232 RESID 39 (G): C 172.429 172.429 174.017 -1.588 RESID 39 (G): CA 45.473 45.473 45.059 0.414 RESID 39 (G): H 8.329 8.329 8.380 -0.051 RESID 40 (N): N 118.075 118.075 120.077 -2.002 RESID 40 (N): HA 4.945 4.945 5.100 -0.155 RESID 40 (N): C 173.984 173.984 173.849 0.135 RESID 40 (N): CA 53.754 53.754 52.265 1.489 RESID 40 (N): CB 39.972 39.972 42.444 -2.472 RESID 40 (N): H 8.359 8.359 7.975 0.384 RESID 41 (C): N 120.609 120.609 118.505 2.104 RESID 41 (C): HA 5.538 5.538 5.021 0.517 RESID 41 (C): C 172.689 172.689 173.998 -1.309 RESID 41 (C): CA 56.317 56.317 58.236 -1.919 RESID 41 (C): CB 48.409 48.409 28.877 19.532 RESID 41 (C): H 8.653 8.653 8.747 -0.094 RESID 42 (M): N 120.998 120.998 120.849 0.149 RESID 42 (M): HA 5.164 5.164 4.807 0.357 RESID 42 (M): C 175.208 175.208 174.799 0.409 RESID 42 (M): CA 54.853 54.853 54.472 0.381 RESID 42 (M): CB 37.960 37.960 37.896 0.064 RESID 42 (M): H 8.967 8.967 8.411 0.556 RESID 43 (C): N 122.297 122.297 118.445 3.852 RESID 43 (C): HA 5.505 5.505 4.382 1.123 RESID 43 (C): C 175.820 175.820 175.062 0.758 RESID 43 (C): CA 53.494 53.494 60.330 -6.836 RESID 43 (C): CB 35.707 35.707 26.795 8.912 RESID 43 (C): H 9.478 9.478 8.303 1.175 RESID 44 (G): N 114.932 114.932 109.252 5.680 RESID 44 (G): CA 45.625 45.625 43.911 1.714 RESID 44 (G): H 9.712 9.712 7.884 1.828 RESID 45 (P): HA 4.616 4.616 4.552 0.064 RESID 45 (P): C 175.386 175.386 175.999 -0.613 RESID 45 (P): CA 62.940 62.940 62.767 0.173 RESID 45 (P): CB 32.225 32.225 32.171 0.054 RESID 46 (K): N 121.021 121.021 122.867 -1.846 RESID 46 (K): HA 4.278 4.278 4.571 -0.293 RESID 46 (K): C 174.902 174.902 175.621 -0.719 RESID 46 (K): CA 56.807 56.807 55.674 1.133 RESID 46 (K): CB 33.533 33.533 33.633 -0.100 RESID 46 (K): H 8.421 8.421 8.538 -0.117 N HA C CA CB H RESID 3 (E): 0.202 -0.104 -1.984 0.261 -0.188 -0.044 RESID 4 (C): -3.554 0.472 -2.216 -3.935 13.621 -0.735 RESID 5 (M): -1.870 0.035 -1.046 1.312 -0.413 0.446 RESID 6 (T): 3.617 -0.248 0.152 1.337 0.495 0.047 RESID 7 (D): 5.512 -0.127 -1.757 1.584 -1.646 0.291 RESID 8 (G): 0.879 ----- -1.377 0.063 ----- 0.923 RESID 9 (T): -3.227 -0.207 -1.611 1.053 0.631 0.237 RESID 10 (V): -0.057 0.499 -2.919 0.376 0.707 -0.059 RESID 11 (C): -3.486 0.090 -3.877 -2.751 18.137 -0.535 RESID 12 (Y): -2.484 0.120 -1.244 -0.157 -1.051 0.086 RESID 13 (I): -1.368 0.128 -1.060 0.053 0.586 -0.279 RESID 14 (H): -1.082 0.174 -1.387 -0.130 -1.042 0.260 RESID 15 (N): -0.925 0.133 0.113 -0.271 0.595 0.281 RESID 16 (H): 1.145 0.479 -0.207 -0.275 0.105 -0.128 RESID 17 (N): 2.721 0.184 -0.465 -0.344 -0.323 0.705 RESID 18 (D): -3.432 0.242 1.230 -0.248 -1.846 0.052 RESID 19 (C): -2.236 0.160 -1.338 -3.574 7.152 -0.245 RESID 20 (C): -0.057 0.423 0.636 -3.949 11.648 0.564 RESID 21 (G): 4.360 ----- -1.081 1.076 ----- 1.104 RESID 22 (S): 7.182 0.091 -4.122 -0.223 1.915 1.040 RESID 23 (C): -0.757 0.207 -3.387 -3.764 12.498 -0.001 RESID 24 (L): 4.312 0.056 -0.037 0.813 -1.508 -0.062 RESID 25 (C): -1.743 0.480 -1.621 -3.571 18.521 -0.098 RESID 26 (S): -2.610 0.276 -1.137 -0.476 0.726 0.212 RESID 27 (N): -6.014 0.021 -1.622 1.504 0.023 0.038 RESID 28 (G): -0.689 ----- ----- 0.969 ----- 0.439 RESID 29 (P): ----- 0.153 -0.002 0.249 0.057 ----- RESID 30 (I): 2.711 -0.304 -0.422 0.744 0.108 0.021 RESID 31 (A): -3.759 0.007 -1.102 0.053 -0.274 -0.518 RESID 32 (R): 0.020 -0.330 ----- 0.131 0.324 -0.300 RESID 33 (P): ----- -0.209 -0.637 0.374 -0.052 ----- RESID 34 (W): -0.595 0.168 -1.752 -0.928 -0.910 -0.734 RESID 35 (E): 4.002 -0.102 -2.591 -0.265 -1.633 0.001 RESID 36 (M): -1.596 -0.089 0.499 1.845 1.066 -0.450 RESID 37 (M): -2.435 0.177 -0.652 0.062 1.383 0.281 RESID 38 (V): -0.236 -0.083 -0.159 1.950 1.688 0.273 RESID 39 (G): 0.232 ----- -1.588 0.414 ----- -0.051 RESID 40 (N): -2.002 -0.155 0.135 1.489 -2.472 0.384 RESID 41 (C): 2.104 0.517 -1.309 -1.919 19.532 -0.094 RESID 42 (M): 0.149 0.357 0.409 0.381 0.064 0.556 RESID 43 (C): 3.852 1.123 0.758 -6.836 8.912 1.175 RESID 44 (G): 5.680 ----- ----- 1.714 ----- 1.828 RESID 45 (P): ----- 0.064 -0.613 0.173 0.054 ----- RESID 46 (K): -1.846 -0.293 -0.719 1.133 -0.100 -0.117 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 42 Average Difference: 0.034 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 50 Average Difference: -0.130 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 42 Average Difference: 1.015 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.874 ppm Count: 45 Average Difference: 0.261 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 6.510 ppm Count: 40 Average Difference: -2.654 +/- 6.020 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 42 Average Difference: -0.168 +/- 0.519 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.529 -1.505 RESID 2 (K): HA 4.529 4.529 4.465 0.064 RESID 2 (K): C 175.284 175.284 176.327 -1.043 RESID 2 (K): CA 56.758 56.758 55.967 0.791 RESID 2 (K): CB 33.354 33.354 33.613 -0.259 RESID 2 (K): H 8.776 8.776 8.102 0.674 RESID 3 (E): N 122.436 122.436 123.956 -1.520 RESID 3 (E): HA 4.604 4.604 4.260 0.344 RESID 3 (E): C 174.367 174.367 176.455 -2.088 RESID 3 (E): CA 55.921 55.921 56.576 -0.655 RESID 3 (E): CB 29.309 29.309 28.730 0.579 RESID 3 (E): H 8.583 8.583 8.572 0.011 RESID 4 (C): N 117.664 117.664 120.918 -3.254 RESID 4 (C): HA 4.986 4.986 4.773 0.213 RESID 4 (C): C 172.658 172.658 175.080 -2.422 RESID 4 (C): CA 54.150 54.150 57.542 -3.392 RESID 4 (C): CB 42.390 42.390 29.255 13.135 RESID 4 (C): H 8.165 8.165 8.583 -0.418 RESID 5 (M): N 118.071 118.071 119.932 -1.861 RESID 5 (M): HA 4.863 4.863 4.855 0.008 RESID 5 (M): C 175.055 175.055 176.139 -1.084 RESID 5 (M): CA 55.789 55.789 54.210 1.579 RESID 5 (M): CB 34.599 34.599 34.799 -0.200 RESID 5 (M): H 9.075 9.075 8.633 0.442 RESID 6 (T): N 116.953 116.953 113.123 3.830 RESID 6 (T): HA 4.224 4.224 4.557 -0.333 RESID 6 (T): C 174.188 174.188 174.082 0.106 RESID 6 (T): CA 61.777 61.777 60.550 1.227 RESID 6 (T): CB 70.305 70.305 70.070 0.235 RESID 6 (T): H 8.492 8.492 8.514 -0.022 RESID 7 (D): N 123.270 123.270 118.210 5.060 RESID 7 (D): HA 4.096 4.096 4.294 -0.198 RESID 7 (D): C 175.284 175.284 177.311 -2.027 RESID 7 (D): CA 55.824 55.824 54.728 1.096 RESID 7 (D): CB 39.211 39.211 40.781 -1.570 RESID 7 (D): H 8.643 8.643 8.332 0.311 RESID 8 (G): N 111.423 111.423 110.310 1.113 RESID 8 (G): C 173.117 173.117 174.415 -1.298 RESID 8 (G): CA 45.100 45.100 45.005 0.095 RESID 8 (G): H 9.329 9.329 8.316 1.013 RESID 9 (T): N 116.646 116.646 119.439 -2.793 RESID 9 (T): HA 4.320 4.320 4.440 -0.120 RESID 9 (T): C 172.913 172.913 174.549 -1.636 RESID 9 (T): CA 63.312 63.312 61.930 1.382 RESID 9 (T): CB 70.010 70.010 69.575 0.435 RESID 9 (T): H 7.695 7.695 7.436 0.259 RESID 10 (V): N 127.413 127.413 126.513 0.900 RESID 10 (V): HA 4.224 4.224 3.689 0.535 RESID 10 (V): C 173.194 173.194 176.177 -2.983 RESID 10 (V): CA 64.459 64.459 64.360 0.099 RESID 10 (V): CB 32.025 32.025 31.207 0.818 RESID 10 (V): H 8.605 8.605 8.581 0.024 RESID 11 (C): N 120.712 120.712 125.154 -4.442 RESID 11 (C): HA 4.984 4.984 4.796 0.188 RESID 11 (C): C 169.701 169.701 172.388 -2.687 RESID 11 (C): CA 53.788 53.788 56.638 -2.850 RESID 11 (C): CB 49.168 49.168 30.359 18.809 RESID 11 (C): H 7.743 7.743 8.117 -0.374 RESID 12 (Y): N 117.867 117.867 118.907 -1.040 RESID 12 (Y): HA 4.967 4.967 4.858 0.109 RESID 12 (Y): C 175.577 175.577 176.915 -1.338 RESID 12 (Y): CA 56.738 56.738 57.193 -0.455 RESID 12 (Y): CB 40.474 40.474 42.547 -2.072 RESID 12 (Y): H 8.324 8.324 8.115 0.209 RESID 13 (I): N 122.840 122.840 123.779 -0.939 RESID 13 (I): HA 4.075 4.075 3.960 0.115 RESID 13 (I): C 175.629 175.629 176.907 -1.278 RESID 13 (I): CA 62.842 62.842 63.100 -0.258 RESID 13 (I): CB 38.172 38.172 37.700 0.472 RESID 13 (I): H 8.502 8.502 8.848 -0.346 RESID 14 (H): N 117.156 117.156 118.207 -1.051 RESID 14 (H): HA 4.898 4.898 4.723 0.175 RESID 14 (H): C 173.219 173.219 174.988 -1.769 RESID 14 (H): CA 55.863 55.863 56.118 -0.256 RESID 14 (H): CB 28.348 28.348 29.369 -1.021 RESID 14 (H): H 8.437 8.437 8.454 -0.017 RESID 15 (N): N 117.243 117.243 117.283 -0.040 RESID 15 (N): HA 4.937 4.937 4.773 0.164 RESID 15 (N): C 174.010 174.010 174.343 -0.333 RESID 15 (N): CA 53.123 53.123 53.450 -0.327 RESID 15 (N): CB 39.746 39.746 40.029 -0.283 RESID 15 (N): H 7.934 7.934 7.693 0.241 RESID 16 (H): N 118.072 118.072 117.092 0.980 RESID 16 (H): HA 4.635 4.635 4.259 0.376 RESID 16 (H): C 173.449 173.449 173.643 -0.194 RESID 16 (H): CA 56.640 56.640 56.774 -0.134 RESID 16 (H): CB 28.451 28.451 28.240 0.211 RESID 16 (H): H 8.402 8.402 8.262 0.140 RESID 17 (N): N 120.144 120.144 118.227 1.917 RESID 17 (N): HA 4.915 4.915 4.699 0.216 RESID 17 (N): C 173.857 173.857 174.796 -0.939 RESID 17 (N): CA 53.517 53.517 53.512 0.005 RESID 17 (N): CB 39.155 39.155 39.381 -0.226 RESID 17 (N): H 8.567 8.567 7.848 0.719 RESID 18 (D): N 121.570 121.570 120.472 1.098 RESID 18 (D): HA 5.082 5.082 4.744 0.338 RESID 18 (D): C 175.565 175.565 174.593 0.972 RESID 18 (D): CA 53.337 53.337 53.175 0.162 RESID 18 (D): CB 40.035 40.035 40.701 -0.666 RESID 18 (D): H 8.623 8.623 8.410 0.213 RESID 19 (C): N 119.788 119.788 120.315 -0.527 RESID 19 (C): HA 4.872 4.872 4.704 0.168 RESID 19 (C): C 174.188 174.188 175.871 -1.683 RESID 19 (C): CA 55.126 55.126 58.778 -3.652 RESID 19 (C): CB 36.169 36.169 29.414 6.755 RESID 19 (C): H 8.370 8.370 8.658 -0.288 RESID 20 (C): N 123.247 123.247 124.308 -1.061 RESID 20 (C): HA 4.608 4.608 4.332 0.276 RESID 20 (C): C 175.514 175.514 175.312 0.202 RESID 20 (C): CA 57.344 57.344 60.647 -3.303 RESID 20 (C): CB 39.211 39.211 27.332 11.879 RESID 20 (C): H 9.556 9.556 8.917 0.639 RESID 21 (G): N 109.083 109.083 106.136 2.947 RESID 21 (G): C 171.945 171.945 173.216 -1.271 RESID 21 (G): CA 45.117 45.117 43.685 1.432 RESID 21 (G): H 8.968 8.968 7.882 1.086 RESID 22 (S): N 121.727 121.727 114.627 7.100 RESID 22 (S): HA 4.798 4.798 4.712 0.086 RESID 22 (S): C 170.670 170.670 174.644 -3.974 RESID 22 (S): CA 57.668 57.668 57.980 -0.312 RESID 22 (S): CB 66.662 66.662 64.916 1.746 RESID 22 (S): H 9.116 9.116 8.188 0.928 RESID 23 (C): N 123.558 123.558 123.175 0.383 RESID 23 (C): HA 4.946 4.946 4.743 0.203 RESID 23 (C): C 171.894 171.894 175.591 -3.697 RESID 23 (C): CA 55.865 55.865 59.583 -3.718 RESID 23 (C): CB 39.214 39.214 26.822 12.392 RESID 23 (C): H 8.848 8.848 8.814 0.034 RESID 24 (L): N 131.578 131.578 127.943 3.635 RESID 24 (L): HA 4.746 4.746 4.648 0.098 RESID 24 (L): C 175.871 175.871 175.964 -0.093 RESID 24 (L): CA 54.601 54.601 53.842 0.759 RESID 24 (L): CB 43.222 43.222 43.897 -0.675 RESID 24 (L): H 8.582 8.582 8.538 0.044 RESID 25 (C): N 122.657 122.657 124.483 -1.826 RESID 25 (C): HA 5.332 5.332 4.676 0.656 RESID 25 (C): C 173.806 173.806 175.120 -1.314 RESID 25 (C): CA 54.567 54.567 58.650 -4.083 RESID 25 (C): CB 45.295 45.295 26.511 18.784 RESID 25 (C): H 8.832 8.832 8.994 -0.162 RESID 26 (S): N 117.664 117.664 120.528 -2.864 RESID 26 (S): HA 4.648 4.648 4.735 -0.087 RESID 26 (S): C 173.194 173.194 175.240 -2.046 RESID 26 (S): CA 58.458 58.458 57.773 0.685 RESID 26 (S): CB 64.218 64.218 64.562 -0.344 RESID 26 (S): H 8.550 8.550 8.500 0.050 RESID 27 (N): N 120.609 120.609 126.654 -6.045 RESID 27 (N): HA 4.954 4.954 4.653 0.301 RESID 27 (N): C 174.341 174.341 175.648 -1.307 RESID 27 (N): CA 53.498 53.498 53.446 0.052 RESID 27 (N): CB 39.401 39.401 39.125 0.276 RESID 27 (N): H 8.663 8.663 8.756 -0.093 RESID 28 (G): N 109.128 109.128 109.845 -0.717 RESID 28 (G): CA 45.293 45.293 44.417 0.875 RESID 28 (G): H 8.232 8.232 8.087 0.145 RESID 29 (P): HA 4.573 4.573 4.460 0.113 RESID 29 (P): C 176.100 176.100 176.089 0.011 RESID 29 (P): CA 63.446 63.446 63.165 0.281 RESID 29 (P): CB 32.141 32.141 32.121 0.020 RESID 30 (I): N 120.101 120.101 117.387 2.714 RESID 30 (I): HA 4.258 4.258 4.551 -0.293 RESID 30 (I): C 174.928 174.928 175.298 -0.370 RESID 30 (I): CA 61.164 61.164 60.387 0.777 RESID 30 (I): CB 39.008 39.008 39.075 -0.067 RESID 30 (I): H 8.059 8.059 8.030 0.029 RESID 31 (A): N 127.003 127.003 130.859 -3.856 RESID 31 (A): HA 4.432 4.432 4.426 0.006 RESID 31 (A): C 176.355 176.355 177.697 -1.342 RESID 31 (A): CA 52.896 52.896 52.886 0.010 RESID 31 (A): CB 19.465 19.465 19.921 -0.456 RESID 31 (A): H 8.303 8.303 8.759 -0.456 RESID 32 (R): N 118.980 118.980 118.841 0.139 RESID 32 (R): HA 4.479 4.479 4.797 -0.318 RESID 32 (R): CA 53.593 53.593 52.939 0.654 RESID 32 (R): CB 30.351 30.351 29.548 0.803 RESID 32 (R): H 7.910 7.910 8.364 -0.454 RESID 33 (P): HA 4.389 4.389 4.842 -0.453 RESID 33 (P): C 175.947 175.947 177.089 -1.142 RESID 33 (P): CA 64.559 64.559 64.188 0.371 RESID 33 (P): CB 31.935 31.935 31.922 0.012 RESID 34 (W): N 116.547 116.547 120.032 -3.485 RESID 34 (W): HA 4.770 4.770 4.578 0.192 RESID 34 (W): C 175.488 175.488 177.477 -1.989 RESID 34 (W): CA 57.887 57.887 58.775 -0.888 RESID 34 (W): CB 28.588 28.588 29.364 -0.776 RESID 34 (W): H 7.479 7.479 8.788 -1.309 RESID 35 (E): N 120.618 120.618 116.831 3.787 RESID 35 (E): HA 4.382 4.382 4.555 -0.173 RESID 35 (E): C 174.902 174.902 177.072 -2.170 RESID 35 (E): CA 56.567 56.567 56.623 -0.056 RESID 35 (E): CB 29.320 29.320 31.510 -2.190 RESID 35 (E): H 7.817 7.817 7.799 0.018 RESID 36 (M): N 119.553 119.553 122.638 -3.085 RESID 36 (M): HA 4.535 4.535 4.728 -0.193 RESID 36 (M): C 175.182 175.182 174.485 0.697 RESID 36 (M): CA 56.026 56.026 54.777 1.249 RESID 36 (M): CB 33.032 33.032 34.037 -1.005 RESID 36 (M): H 8.132 8.132 8.474 -0.342 RESID 37 (M): N 120.609 120.609 125.591 -4.982 RESID 37 (M): HA 4.629 4.629 4.689 -0.060 RESID 37 (M): C 175.081 175.081 175.161 -0.080 RESID 37 (M): CA 56.043 56.043 54.089 1.954 RESID 37 (M): CB 33.041 33.041 32.232 0.809 RESID 37 (M): H 8.289 8.289 8.700 -0.411 RESID 38 (V): N 119.594 119.594 121.705 -2.111 RESID 38 (V): HA 4.338 4.338 4.576 -0.238 RESID 38 (V): C 175.335 175.335 175.524 -0.189 RESID 38 (V): CA 62.647 62.647 60.845 1.802 RESID 38 (V): CB 32.887 32.887 33.145 -0.258 RESID 38 (V): H 8.054 8.054 8.138 -0.084 RESID 39 (G): N 111.351 111.351 110.872 0.479 RESID 39 (G): C 172.429 172.429 174.200 -1.771 RESID 39 (G): CA 45.473 45.473 44.667 0.806 RESID 39 (G): H 8.329 8.329 8.506 -0.177 RESID 40 (N): N 118.075 118.075 118.440 -0.365 RESID 40 (N): HA 4.945 4.945 4.954 -0.009 RESID 40 (N): C 173.984 173.984 174.524 -0.540 RESID 40 (N): CA 53.754 53.754 52.389 1.365 RESID 40 (N): CB 39.972 39.972 40.061 -0.089 RESID 40 (N): H 8.359 8.359 7.947 0.412 RESID 41 (C): N 120.609 120.609 118.502 2.107 RESID 41 (C): HA 5.538 5.538 4.746 0.792 RESID 41 (C): C 172.689 172.689 174.000 -1.311 RESID 41 (C): CA 56.317 56.317 58.316 -1.999 RESID 41 (C): CB 48.409 48.409 28.645 19.765 RESID 41 (C): H 8.653 8.653 8.663 -0.010 RESID 42 (M): N 120.998 120.998 120.601 0.397 RESID 42 (M): HA 5.164 5.164 4.892 0.272 RESID 42 (M): C 175.208 175.208 175.210 -0.002 RESID 42 (M): CA 54.853 54.853 54.336 0.517 RESID 42 (M): CB 37.960 37.960 37.954 0.006 RESID 42 (M): H 8.967 8.967 8.398 0.569 RESID 43 (C): N 122.297 122.297 118.049 4.248 RESID 43 (C): HA 5.505 5.505 4.399 1.106 RESID 43 (C): C 175.820 175.820 174.867 0.953 RESID 43 (C): CA 53.494 53.494 60.150 -6.656 RESID 43 (C): CB 35.707 35.707 27.145 8.562 RESID 43 (C): H 9.478 9.478 8.242 1.236 RESID 44 (G): N 114.932 114.932 108.674 6.258 RESID 44 (G): CA 45.625 45.625 44.292 1.333 RESID 44 (G): H 9.712 9.712 7.886 1.826 RESID 45 (P): HA 4.616 4.616 4.531 0.085 RESID 45 (P): C 175.386 175.386 176.249 -0.863 RESID 45 (P): CA 62.940 62.940 62.663 0.277 RESID 45 (P): CB 32.225 32.225 32.206 0.019 RESID 46 (K): N 121.021 121.021 122.994 -1.973 RESID 46 (K): HA 4.278 4.278 4.379 -0.101 RESID 46 (K): C 174.902 174.902 175.833 -0.931 RESID 46 (K): CA 56.807 56.807 56.069 0.737 RESID 46 (K): CB 33.533 33.533 33.089 0.444 RESID 46 (K): H 8.421 8.421 8.601 -0.180 N HA C CA CB H RESID 3 (E): -1.520 0.344 -2.088 -0.655 0.579 0.011 RESID 4 (C): -3.254 0.213 -2.422 -3.392 13.135 -0.418 RESID 5 (M): -1.861 0.008 -1.084 1.579 -0.200 0.442 RESID 6 (T): 3.830 -0.333 0.106 1.227 0.235 -0.022 RESID 7 (D): 5.060 -0.198 -2.027 1.096 -1.570 0.311 RESID 8 (G): 1.113 ----- -1.298 0.095 ----- 1.013 RESID 9 (T): -2.793 -0.120 -1.636 1.382 0.435 0.259 RESID 10 (V): 0.900 0.535 -2.983 0.099 0.818 0.024 RESID 11 (C): -4.442 0.188 -2.687 -2.850 18.809 -0.374 RESID 12 (Y): -1.040 0.109 -1.338 -0.455 -2.072 0.209 RESID 13 (I): -0.939 0.115 -1.278 -0.258 0.472 -0.346 RESID 14 (H): -1.051 0.175 -1.769 -0.256 -1.021 -0.017 RESID 15 (N): -0.040 0.164 -0.333 -0.327 -0.283 0.241 RESID 16 (H): 0.980 0.376 -0.194 -0.134 0.211 0.140 RESID 17 (N): 1.917 0.216 -0.939 0.005 -0.226 0.719 RESID 18 (D): 1.098 0.338 0.972 0.162 -0.666 0.213 RESID 19 (C): -0.527 0.168 -1.683 -3.652 6.755 -0.288 RESID 20 (C): -1.061 0.276 0.202 -3.303 11.879 0.639 RESID 21 (G): 2.947 ----- -1.271 1.432 ----- 1.086 RESID 22 (S): 7.100 0.086 -3.974 -0.312 1.746 0.928 RESID 23 (C): 0.383 0.203 -3.697 -3.718 12.392 0.034 RESID 24 (L): 3.635 0.098 -0.093 0.759 -0.675 0.044 RESID 25 (C): -1.826 0.656 -1.314 -4.083 18.784 -0.162 RESID 26 (S): -2.864 -0.087 -2.046 0.685 -0.344 0.050 RESID 27 (N): -6.045 0.301 -1.307 0.052 0.276 -0.093 RESID 28 (G): -0.717 ----- ----- 0.875 ----- 0.145 RESID 29 (P): ----- 0.113 0.011 0.281 0.020 ----- RESID 30 (I): 2.714 -0.293 -0.370 0.777 -0.067 0.029 RESID 31 (A): -3.856 0.006 -1.342 0.010 -0.456 -0.456 RESID 32 (R): 0.139 -0.318 ----- 0.654 0.803 -0.454 RESID 33 (P): ----- -0.453 -1.142 0.371 0.012 ----- RESID 34 (W): -3.485 0.192 -1.989 -0.888 -0.776 -1.309 RESID 35 (E): 3.787 -0.173 -2.170 -0.056 -2.190 0.018 RESID 36 (M): -3.085 -0.193 0.697 1.249 -1.005 -0.342 RESID 37 (M): -4.982 -0.060 -0.080 1.954 0.809 -0.411 RESID 38 (V): -2.111 -0.238 -0.189 1.802 -0.258 -0.084 RESID 39 (G): 0.479 ----- -1.771 0.806 ----- -0.177 RESID 40 (N): -0.365 -0.009 -0.540 1.365 -0.089 0.412 RESID 41 (C): 2.107 0.792 -1.311 -1.999 19.765 -0.010 RESID 42 (M): 0.397 0.272 -0.002 0.517 0.006 0.569 RESID 43 (C): 4.248 1.106 0.953 -6.656 8.562 1.236 RESID 44 (G): 6.258 ----- ----- 1.333 ----- 1.826 RESID 45 (P): ----- 0.085 -0.863 0.277 0.019 ----- RESID 46 (K): -1.973 -0.101 -0.931 0.737 0.444 -0.180 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 42 Average Difference: 0.054 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 50 Average Difference: -0.137 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.598 ppm Count: 42 Average Difference: 1.149 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.833 ppm Count: 45 Average Difference: 0.236 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 6.529 ppm Count: 40 Average Difference: -2.620 +/- 6.057 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 42 Average Difference: -0.146 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 126.392 -4.368 RESID 2 (K): HA 4.529 4.529 4.456 0.073 RESID 2 (K): C 175.284 175.284 176.318 -1.034 RESID 2 (K): CA 56.758 56.758 56.237 0.521 RESID 2 (K): CB 33.354 33.354 33.182 0.172 RESID 2 (K): H 8.776 8.776 8.375 0.401 RESID 3 (E): N 122.436 122.436 125.779 -3.343 RESID 3 (E): HA 4.604 4.604 4.576 0.028 RESID 3 (E): C 174.367 174.367 176.039 -1.672 RESID 3 (E): CA 55.921 55.921 55.834 0.087 RESID 3 (E): CB 29.309 29.309 28.149 1.160 RESID 3 (E): H 8.583 8.583 8.663 -0.080 RESID 4 (C): N 117.664 117.664 119.164 -1.500 RESID 4 (C): HA 4.986 4.986 5.116 -0.130 RESID 4 (C): C 172.658 172.658 174.543 -1.885 RESID 4 (C): CA 54.150 54.150 56.275 -2.125 RESID 4 (C): CB 42.390 42.390 30.026 12.364 RESID 4 (C): H 8.165 8.165 8.117 0.048 RESID 5 (M): N 118.071 118.071 119.667 -1.596 RESID 5 (M): HA 4.863 4.863 4.871 -0.008 RESID 5 (M): C 175.055 175.055 175.895 -0.840 RESID 5 (M): CA 55.789 55.789 54.447 1.342 RESID 5 (M): CB 34.599 34.599 35.269 -0.670 RESID 5 (M): H 9.075 9.075 8.749 0.326 RESID 6 (T): N 116.953 116.953 113.241 3.712 RESID 6 (T): HA 4.224 4.224 4.528 -0.304 RESID 6 (T): C 174.188 174.188 173.963 0.225 RESID 6 (T): CA 61.777 61.777 60.685 1.092 RESID 6 (T): CB 70.305 70.305 69.565 0.740 RESID 6 (T): H 8.492 8.492 8.387 0.105 RESID 7 (D): N 123.270 123.270 117.731 5.539 RESID 7 (D): HA 4.096 4.096 4.218 -0.122 RESID 7 (D): C 175.284 175.284 177.153 -1.869 RESID 7 (D): CA 55.824 55.824 54.700 1.124 RESID 7 (D): CB 39.211 39.211 40.750 -1.539 RESID 7 (D): H 8.643 8.643 8.408 0.235 RESID 8 (G): N 111.423 111.423 110.253 1.170 RESID 8 (G): C 173.117 173.117 174.693 -1.576 RESID 8 (G): CA 45.100 45.100 45.027 0.073 RESID 8 (G): H 9.329 9.329 8.390 0.939 RESID 9 (T): N 116.646 116.646 119.870 -3.224 RESID 9 (T): HA 4.320 4.320 4.493 -0.173 RESID 9 (T): C 172.913 172.913 174.228 -1.315 RESID 9 (T): CA 63.312 63.312 62.379 0.933 RESID 9 (T): CB 70.010 70.010 69.754 0.256 RESID 9 (T): H 7.695 7.695 7.450 0.245 RESID 10 (V): N 127.413 127.413 127.127 0.286 RESID 10 (V): HA 4.224 4.224 3.685 0.539 RESID 10 (V): C 173.194 173.194 175.942 -2.748 RESID 10 (V): CA 64.459 64.459 64.562 -0.103 RESID 10 (V): CB 32.025 32.025 31.662 0.363 RESID 10 (V): H 8.605 8.605 8.528 0.077 RESID 11 (C): N 120.712 120.712 123.837 -3.125 RESID 11 (C): HA 4.984 4.984 4.855 0.129 RESID 11 (C): C 169.701 169.701 172.534 -2.833 RESID 11 (C): CA 53.788 53.788 56.488 -2.700 RESID 11 (C): CB 49.168 49.168 30.985 18.183 RESID 11 (C): H 7.743 7.743 8.104 -0.361 RESID 12 (Y): N 117.867 117.867 119.105 -1.238 RESID 12 (Y): HA 4.967 4.967 4.832 0.135 RESID 12 (Y): C 175.577 175.577 176.855 -1.278 RESID 12 (Y): CA 56.738 56.738 57.222 -0.484 RESID 12 (Y): CB 40.474 40.474 42.230 -1.756 RESID 12 (Y): H 8.324 8.324 8.164 0.160 RESID 13 (I): N 122.840 122.840 123.786 -0.946 RESID 13 (I): HA 4.075 4.075 3.934 0.141 RESID 13 (I): C 175.629 175.629 176.528 -0.899 RESID 13 (I): CA 62.842 62.842 62.908 -0.066 RESID 13 (I): CB 38.172 38.172 37.696 0.476 RESID 13 (I): H 8.502 8.502 8.811 -0.309 RESID 14 (H): N 117.156 117.156 118.490 -1.334 RESID 14 (H): HA 4.898 4.898 4.625 0.273 RESID 14 (H): C 173.219 173.219 174.417 -1.198 RESID 14 (H): CA 55.863 55.863 55.912 -0.049 RESID 14 (H): CB 28.348 28.348 29.174 -0.826 RESID 14 (H): H 8.437 8.437 8.281 0.156 RESID 15 (N): N 117.243 117.243 118.051 -0.808 RESID 15 (N): HA 4.937 4.937 4.715 0.222 RESID 15 (N): C 174.010 174.010 174.020 -0.010 RESID 15 (N): CA 53.123 53.123 52.978 0.145 RESID 15 (N): CB 39.746 39.746 40.042 -0.296 RESID 15 (N): H 7.934 7.934 7.591 0.343 RESID 16 (H): N 118.072 118.072 115.003 3.069 RESID 16 (H): HA 4.635 4.635 4.204 0.431 RESID 16 (H): C 173.449 173.449 173.885 -0.436 RESID 16 (H): CA 56.640 56.640 57.387 -0.747 RESID 16 (H): CB 28.451 28.451 27.088 1.363 RESID 16 (H): H 8.402 8.402 8.215 0.187 RESID 17 (N): N 120.144 120.144 118.483 1.661 RESID 17 (N): HA 4.915 4.915 4.759 0.156 RESID 17 (N): C 173.857 173.857 174.681 -0.824 RESID 17 (N): CA 53.517 53.517 53.999 -0.482 RESID 17 (N): CB 39.155 39.155 39.395 -0.240 RESID 17 (N): H 8.567 8.567 7.882 0.685 RESID 18 (D): N 121.570 121.570 124.789 -3.219 RESID 18 (D): HA 5.082 5.082 4.944 0.138 RESID 18 (D): C 175.565 175.565 174.127 1.438 RESID 18 (D): CA 53.337 53.337 53.489 -0.152 RESID 18 (D): CB 40.035 40.035 41.424 -1.389 RESID 18 (D): H 8.623 8.623 8.690 -0.067 RESID 19 (C): N 119.788 119.788 120.500 -0.712 RESID 19 (C): HA 4.872 4.872 4.726 0.146 RESID 19 (C): C 174.188 174.188 175.654 -1.466 RESID 19 (C): CA 55.126 55.126 58.623 -3.497 RESID 19 (C): CB 36.169 36.169 29.175 6.994 RESID 19 (C): H 8.370 8.370 8.711 -0.341 RESID 20 (C): N 123.247 123.247 124.264 -1.017 RESID 20 (C): HA 4.608 4.608 4.280 0.328 RESID 20 (C): C 175.514 175.514 174.873 0.641 RESID 20 (C): CA 57.344 57.344 61.205 -3.861 RESID 20 (C): CB 39.211 39.211 27.491 11.720 RESID 20 (C): H 9.556 9.556 8.911 0.645 RESID 21 (G): N 109.083 109.083 105.000 4.083 RESID 21 (G): C 171.945 171.945 173.172 -1.227 RESID 21 (G): CA 45.117 45.117 43.708 1.409 RESID 21 (G): H 8.968 8.968 7.893 1.075 RESID 22 (S): N 121.727 121.727 114.813 6.914 RESID 22 (S): HA 4.798 4.798 4.697 0.101 RESID 22 (S): C 170.670 170.670 174.714 -4.044 RESID 22 (S): CA 57.668 57.668 57.712 -0.044 RESID 22 (S): CB 66.662 66.662 64.486 2.176 RESID 22 (S): H 9.116 9.116 8.125 0.991 RESID 23 (C): N 123.558 123.558 124.102 -0.544 RESID 23 (C): HA 4.946 4.946 4.686 0.260 RESID 23 (C): C 171.894 171.894 175.480 -3.586 RESID 23 (C): CA 55.865 55.865 59.621 -3.756 RESID 23 (C): CB 39.214 39.214 26.874 12.340 RESID 23 (C): H 8.848 8.848 8.845 0.003 RESID 24 (L): N 131.578 131.578 127.591 3.987 RESID 24 (L): HA 4.746 4.746 4.639 0.107 RESID 24 (L): C 175.871 175.871 175.978 -0.107 RESID 24 (L): CA 54.601 54.601 53.831 0.770 RESID 24 (L): CB 43.222 43.222 43.760 -0.538 RESID 24 (L): H 8.582 8.582 8.636 -0.054 RESID 25 (C): N 122.657 122.657 125.074 -2.417 RESID 25 (C): HA 5.332 5.332 4.598 0.734 RESID 25 (C): C 173.806 173.806 175.318 -1.512 RESID 25 (C): CA 54.567 54.567 58.140 -3.573 RESID 25 (C): CB 45.295 45.295 26.187 19.108 RESID 25 (C): H 8.832 8.832 8.886 -0.054 RESID 26 (S): N 117.664 117.664 119.948 -2.284 RESID 26 (S): HA 4.648 4.648 4.602 0.046 RESID 26 (S): C 173.194 173.194 174.940 -1.746 RESID 26 (S): CA 58.458 58.458 58.191 0.267 RESID 26 (S): CB 64.218 64.218 64.128 0.090 RESID 26 (S): H 8.550 8.550 8.581 -0.031 RESID 27 (N): N 120.609 120.609 124.103 -3.494 RESID 27 (N): HA 4.954 4.954 4.782 0.172 RESID 27 (N): C 174.341 174.341 175.855 -1.514 RESID 27 (N): CA 53.498 53.498 52.377 1.121 RESID 27 (N): CB 39.401 39.401 38.225 1.176 RESID 27 (N): H 8.663 8.663 8.612 0.051 RESID 28 (G): N 109.128 109.128 109.873 -0.745 RESID 28 (G): CA 45.293 45.293 44.176 1.117 RESID 28 (G): H 8.232 8.232 8.135 0.097 RESID 29 (P): HA 4.573 4.573 4.394 0.179 RESID 29 (P): C 176.100 176.100 176.190 -0.090 RESID 29 (P): CA 63.446 63.446 62.817 0.629 RESID 29 (P): CB 32.141 32.141 32.329 -0.188 RESID 30 (I): N 120.101 120.101 123.158 -3.057 RESID 30 (I): HA 4.258 4.258 4.380 -0.122 RESID 30 (I): C 174.928 174.928 175.786 -0.858 RESID 30 (I): CA 61.164 61.164 59.701 1.463 RESID 30 (I): CB 39.008 39.008 36.169 2.840 RESID 30 (I): H 8.059 8.059 8.359 -0.300 RESID 31 (A): N 127.003 127.003 130.804 -3.801 RESID 31 (A): HA 4.432 4.432 4.407 0.025 RESID 31 (A): C 176.355 176.355 177.082 -0.727 RESID 31 (A): CA 52.896 52.896 52.823 0.073 RESID 31 (A): CB 19.465 19.465 20.264 -0.799 RESID 31 (A): H 8.303 8.303 8.759 -0.456 RESID 32 (R): N 118.980 118.980 117.924 1.056 RESID 32 (R): HA 4.479 4.479 4.824 -0.345 RESID 32 (R): CA 53.593 53.593 53.550 0.043 RESID 32 (R): CB 30.351 30.351 29.733 0.618 RESID 32 (R): H 7.910 7.910 8.207 -0.297 RESID 33 (P): HA 4.389 4.389 4.785 -0.396 RESID 33 (P): C 175.947 175.947 176.332 -0.385 RESID 33 (P): CA 64.559 64.559 63.883 0.676 RESID 33 (P): CB 31.935 31.935 31.916 0.019 RESID 34 (W): N 116.547 116.547 118.555 -2.008 RESID 34 (W): HA 4.770 4.770 4.606 0.164 RESID 34 (W): C 175.488 175.488 177.612 -2.124 RESID 34 (W): CA 57.887 57.887 58.453 -0.566 RESID 34 (W): CB 28.588 28.588 29.303 -0.715 RESID 34 (W): H 7.479 7.479 8.387 -0.908 RESID 35 (E): N 120.618 120.618 117.154 3.464 RESID 35 (E): HA 4.382 4.382 4.454 -0.072 RESID 35 (E): C 174.902 174.902 176.654 -1.752 RESID 35 (E): CA 56.567 56.567 57.183 -0.616 RESID 35 (E): CB 29.320 29.320 31.426 -2.106 RESID 35 (E): H 7.817 7.817 7.827 -0.010 RESID 36 (M): N 119.553 119.553 116.737 2.816 RESID 36 (M): HA 4.535 4.535 4.798 -0.263 RESID 36 (M): C 175.182 175.182 174.960 0.222 RESID 36 (M): CA 56.026 56.026 54.648 1.378 RESID 36 (M): CB 33.032 33.032 34.121 -1.089 RESID 36 (M): H 8.132 8.132 7.894 0.238 RESID 37 (M): N 120.609 120.609 125.468 -4.859 RESID 37 (M): HA 4.629 4.629 4.584 0.045 RESID 37 (M): C 175.081 175.081 175.826 -0.745 RESID 37 (M): CA 56.043 56.043 54.690 1.353 RESID 37 (M): CB 33.041 33.041 31.823 1.218 RESID 37 (M): H 8.289 8.289 8.743 -0.454 RESID 38 (V): N 119.594 119.594 121.775 -2.181 RESID 38 (V): HA 4.338 4.338 4.376 -0.038 RESID 38 (V): C 175.335 175.335 175.576 -0.241 RESID 38 (V): CA 62.647 62.647 61.601 1.046 RESID 38 (V): CB 32.887 32.887 31.092 1.795 RESID 38 (V): H 8.054 8.054 8.013 0.041 RESID 39 (G): N 111.351 111.351 108.001 3.350 RESID 39 (G): C 172.429 172.429 174.215 -1.786 RESID 39 (G): CA 45.473 45.473 44.609 0.864 RESID 39 (G): H 8.329 8.329 8.248 0.081 RESID 40 (N): N 118.075 118.075 119.298 -1.223 RESID 40 (N): HA 4.945 4.945 4.783 0.162 RESID 40 (N): C 173.984 173.984 174.005 -0.021 RESID 40 (N): CA 53.754 53.754 53.008 0.746 RESID 40 (N): CB 39.972 39.972 40.947 -0.974 RESID 40 (N): H 8.359 8.359 7.752 0.607 RESID 41 (C): N 120.609 120.609 118.630 1.979 RESID 41 (C): HA 5.538 5.538 4.719 0.819 RESID 41 (C): C 172.689 172.689 173.774 -1.085 RESID 41 (C): CA 56.317 56.317 58.387 -2.070 RESID 41 (C): CB 48.409 48.409 28.166 20.243 RESID 41 (C): H 8.653 8.653 8.653 -0.000 RESID 42 (M): N 120.998 120.998 121.087 -0.089 RESID 42 (M): HA 5.164 5.164 4.797 0.367 RESID 42 (M): C 175.208 175.208 175.477 -0.269 RESID 42 (M): CA 54.853 54.853 53.313 1.540 RESID 42 (M): CB 37.960 37.960 37.131 0.829 RESID 42 (M): H 8.967 8.967 8.405 0.562 RESID 43 (C): N 122.297 122.297 118.598 3.699 RESID 43 (C): HA 5.505 5.505 4.408 1.097 RESID 43 (C): C 175.820 175.820 175.004 0.816 RESID 43 (C): CA 53.494 53.494 60.175 -6.681 RESID 43 (C): CB 35.707 35.707 27.114 8.593 RESID 43 (C): H 9.478 9.478 8.301 1.177 RESID 44 (G): N 114.932 114.932 108.738 6.194 RESID 44 (G): CA 45.625 45.625 43.983 1.642 RESID 44 (G): H 9.712 9.712 7.706 2.006 RESID 45 (P): HA 4.616 4.616 4.444 0.172 RESID 45 (P): C 175.386 175.386 176.518 -1.132 RESID 45 (P): CA 62.940 62.940 62.578 0.362 RESID 45 (P): CB 32.225 32.225 32.691 -0.467 RESID 46 (K): N 121.021 121.021 123.174 -2.153 RESID 46 (K): HA 4.278 4.278 4.278 -0.000 RESID 46 (K): C 174.902 174.902 176.246 -1.344 RESID 46 (K): CA 56.807 56.807 56.246 0.561 RESID 46 (K): CB 33.533 33.533 32.395 1.138 RESID 46 (K): H 8.421 8.421 8.483 -0.062 N HA C CA CB H RESID 3 (E): -3.343 0.028 -1.672 0.087 1.160 -0.080 RESID 4 (C): -1.500 -0.130 -1.885 -2.125 12.364 0.048 RESID 5 (M): -1.596 -0.008 -0.840 1.342 -0.670 0.326 RESID 6 (T): 3.712 -0.304 0.225 1.092 0.740 0.105 RESID 7 (D): 5.539 -0.122 -1.869 1.124 -1.539 0.235 RESID 8 (G): 1.170 ----- -1.576 0.073 ----- 0.939 RESID 9 (T): -3.224 -0.173 -1.315 0.933 0.256 0.245 RESID 10 (V): 0.286 0.539 -2.748 -0.103 0.363 0.077 RESID 11 (C): -3.125 0.129 -2.833 -2.700 18.183 -0.361 RESID 12 (Y): -1.238 0.135 -1.278 -0.484 -1.756 0.160 RESID 13 (I): -0.946 0.141 -0.899 -0.066 0.476 -0.309 RESID 14 (H): -1.334 0.273 -1.198 -0.049 -0.826 0.156 RESID 15 (N): -0.808 0.222 -0.010 0.145 -0.296 0.343 RESID 16 (H): 3.069 0.431 -0.436 -0.747 1.363 0.187 RESID 17 (N): 1.661 0.156 -0.824 -0.482 -0.240 0.685 RESID 18 (D): -3.219 0.138 1.438 -0.152 -1.389 -0.067 RESID 19 (C): -0.712 0.146 -1.466 -3.497 6.994 -0.341 RESID 20 (C): -1.017 0.328 0.641 -3.861 11.720 0.645 RESID 21 (G): 4.083 ----- -1.227 1.409 ----- 1.075 RESID 22 (S): 6.914 0.101 -4.044 -0.044 2.176 0.991 RESID 23 (C): -0.544 0.260 -3.586 -3.756 12.340 0.003 RESID 24 (L): 3.987 0.107 -0.107 0.770 -0.538 -0.054 RESID 25 (C): -2.417 0.734 -1.512 -3.573 19.108 -0.054 RESID 26 (S): -2.284 0.046 -1.746 0.267 0.090 -0.031 RESID 27 (N): -3.494 0.172 -1.514 1.121 1.176 0.051 RESID 28 (G): -0.745 ----- ----- 1.117 ----- 0.097 RESID 29 (P): ----- 0.179 -0.090 0.629 -0.188 ----- RESID 30 (I): -3.057 -0.122 -0.858 1.463 2.840 -0.300 RESID 31 (A): -3.801 0.025 -0.727 0.073 -0.799 -0.456 RESID 32 (R): 1.056 -0.345 ----- 0.043 0.618 -0.297 RESID 33 (P): ----- -0.396 -0.385 0.676 0.019 ----- RESID 34 (W): -2.008 0.164 -2.124 -0.566 -0.715 -0.908 RESID 35 (E): 3.464 -0.072 -1.752 -0.616 -2.106 -0.010 RESID 36 (M): 2.816 -0.263 0.222 1.378 -1.089 0.238 RESID 37 (M): -4.859 0.045 -0.745 1.353 1.218 -0.454 RESID 38 (V): -2.181 -0.038 -0.241 1.046 1.795 0.041 RESID 39 (G): 3.350 ----- -1.786 0.864 ----- 0.081 RESID 40 (N): -1.223 0.162 -0.021 0.746 -0.974 0.607 RESID 41 (C): 1.979 0.819 -1.085 -2.070 20.243 -0.000 RESID 42 (M): -0.089 0.367 -0.269 1.540 0.829 0.562 RESID 43 (C): 3.699 1.097 0.816 -6.681 8.593 1.177 RESID 44 (G): 6.194 ----- ----- 1.642 ----- 2.006 RESID 45 (P): ----- 0.172 -1.132 0.362 -0.467 ----- RESID 46 (K): -2.153 -0.000 -1.344 0.561 1.138 -0.062 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 42 Average Difference: 0.055 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 50 Average Difference: -0.135 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.520 ppm Count: 42 Average Difference: 1.068 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 45 Average Difference: 0.204 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 6.544 ppm Count: 40 Average Difference: -2.810 +/- 5.986 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 42 Average Difference: -0.183 +/- 0.519 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.932 -1.908 RESID 2 (K): HA 4.529 4.529 4.325 0.204 RESID 2 (K): C 175.284 175.284 176.723 -1.439 RESID 2 (K): CA 56.758 56.758 56.535 0.223 RESID 2 (K): CB 33.354 33.354 33.041 0.313 RESID 2 (K): H 8.776 8.776 7.917 0.859 RESID 3 (E): N 122.436 122.436 125.438 -3.002 RESID 3 (E): HA 4.604 4.604 4.538 0.066 RESID 3 (E): C 174.367 174.367 175.976 -1.609 RESID 3 (E): CA 55.921 55.921 55.763 0.158 RESID 3 (E): CB 29.309 29.309 28.708 0.601 RESID 3 (E): H 8.583 8.583 8.651 -0.068 RESID 4 (C): N 117.664 117.664 119.249 -1.585 RESID 4 (C): HA 4.986 4.986 4.616 0.370 RESID 4 (C): C 172.658 172.658 175.008 -2.350 RESID 4 (C): CA 54.150 54.150 57.757 -3.607 RESID 4 (C): CB 42.390 42.390 29.170 13.220 RESID 4 (C): H 8.165 8.165 8.782 -0.617 RESID 5 (M): N 118.071 118.071 119.794 -1.723 RESID 5 (M): HA 4.863 4.863 4.873 -0.010 RESID 5 (M): C 175.055 175.055 176.126 -1.071 RESID 5 (M): CA 55.789 55.789 54.383 1.405 RESID 5 (M): CB 34.599 34.599 35.088 -0.489 RESID 5 (M): H 9.075 9.075 8.644 0.431 RESID 6 (T): N 116.953 116.953 113.006 3.947 RESID 6 (T): HA 4.224 4.224 4.524 -0.300 RESID 6 (T): C 174.188 174.188 174.040 0.148 RESID 6 (T): CA 61.777 61.777 60.941 0.836 RESID 6 (T): CB 70.305 70.305 69.705 0.600 RESID 6 (T): H 8.492 8.492 8.413 0.079 RESID 7 (D): N 123.270 123.270 117.431 5.839 RESID 7 (D): HA 4.096 4.096 4.196 -0.100 RESID 7 (D): C 175.284 175.284 177.054 -1.770 RESID 7 (D): CA 55.824 55.824 53.931 1.893 RESID 7 (D): CB 39.211 39.211 40.568 -1.357 RESID 7 (D): H 8.643 8.643 8.333 0.310 RESID 8 (G): N 111.423 111.423 110.068 1.355 RESID 8 (G): C 173.117 173.117 174.652 -1.535 RESID 8 (G): CA 45.100 45.100 45.022 0.078 RESID 8 (G): H 9.329 9.329 8.450 0.879 RESID 9 (T): N 116.646 116.646 119.879 -3.233 RESID 9 (T): HA 4.320 4.320 4.409 -0.089 RESID 9 (T): C 172.913 172.913 174.581 -1.668 RESID 9 (T): CA 63.312 63.312 62.095 1.217 RESID 9 (T): CB 70.010 70.010 69.569 0.441 RESID 9 (T): H 7.695 7.695 7.462 0.233 RESID 10 (V): N 127.413 127.413 127.767 -0.354 RESID 10 (V): HA 4.224 4.224 3.649 0.575 RESID 10 (V): C 173.194 173.194 176.011 -2.817 RESID 10 (V): CA 64.459 64.459 64.656 -0.198 RESID 10 (V): CB 32.025 32.025 31.704 0.321 RESID 10 (V): H 8.605 8.605 8.589 0.016 RESID 11 (C): N 120.712 120.712 123.048 -2.336 RESID 11 (C): HA 4.984 4.984 4.976 0.008 RESID 11 (C): C 169.701 169.701 172.792 -3.091 RESID 11 (C): CA 53.788 53.788 56.231 -2.443 RESID 11 (C): CB 49.168 49.168 31.082 18.086 RESID 11 (C): H 7.743 7.743 8.140 -0.397 RESID 12 (Y): N 117.867 117.867 118.598 -0.731 RESID 12 (Y): HA 4.967 4.967 4.831 0.136 RESID 12 (Y): C 175.577 175.577 176.619 -1.042 RESID 12 (Y): CA 56.738 56.738 57.108 -0.370 RESID 12 (Y): CB 40.474 40.474 41.836 -1.362 RESID 12 (Y): H 8.324 8.324 8.350 -0.026 RESID 13 (I): N 122.840 122.840 124.177 -1.337 RESID 13 (I): HA 4.075 4.075 3.954 0.121 RESID 13 (I): C 175.629 175.629 176.608 -0.979 RESID 13 (I): CA 62.842 62.842 63.015 -0.173 RESID 13 (I): CB 38.172 38.172 37.693 0.479 RESID 13 (I): H 8.502 8.502 8.773 -0.271 RESID 14 (H): N 117.156 117.156 118.127 -0.971 RESID 14 (H): HA 4.898 4.898 4.797 0.101 RESID 14 (H): C 173.219 173.219 174.667 -1.448 RESID 14 (H): CA 55.863 55.863 56.082 -0.219 RESID 14 (H): CB 28.348 28.348 29.910 -1.562 RESID 14 (H): H 8.437 8.437 8.206 0.231 RESID 15 (N): N 117.243 117.243 118.528 -1.285 RESID 15 (N): HA 4.937 4.937 4.697 0.240 RESID 15 (N): C 174.010 174.010 174.234 -0.224 RESID 15 (N): CA 53.123 53.123 53.152 -0.029 RESID 15 (N): CB 39.746 39.746 39.713 0.033 RESID 15 (N): H 7.934 7.934 7.690 0.244 RESID 16 (H): N 118.072 118.072 116.399 1.673 RESID 16 (H): HA 4.635 4.635 4.185 0.450 RESID 16 (H): C 173.449 173.449 173.538 -0.089 RESID 16 (H): CA 56.640 56.640 57.047 -0.407 RESID 16 (H): CB 28.451 28.451 27.416 1.035 RESID 16 (H): H 8.402 8.402 8.631 -0.229 RESID 17 (N): N 120.144 120.144 117.869 2.275 RESID 17 (N): HA 4.915 4.915 4.880 0.035 RESID 17 (N): C 173.857 173.857 174.466 -0.609 RESID 17 (N): CA 53.517 53.517 53.427 0.090 RESID 17 (N): CB 39.155 39.155 39.926 -0.771 RESID 17 (N): H 8.567 8.567 7.982 0.585 RESID 18 (D): N 121.570 121.570 124.921 -3.351 RESID 18 (D): HA 5.082 5.082 4.927 0.155 RESID 18 (D): C 175.565 175.565 174.108 1.457 RESID 18 (D): CA 53.337 53.337 53.708 -0.371 RESID 18 (D): CB 40.035 40.035 41.974 -1.939 RESID 18 (D): H 8.623 8.623 8.653 -0.030 RESID 19 (C): N 119.788 119.788 120.604 -0.816 RESID 19 (C): HA 4.872 4.872 4.711 0.161 RESID 19 (C): C 174.188 174.188 175.604 -1.416 RESID 19 (C): CA 55.126 55.126 58.427 -3.301 RESID 19 (C): CB 36.169 36.169 29.159 7.010 RESID 19 (C): H 8.370 8.370 8.728 -0.358 RESID 20 (C): N 123.247 123.247 124.298 -1.051 RESID 20 (C): HA 4.608 4.608 4.314 0.294 RESID 20 (C): C 175.514 175.514 175.390 0.124 RESID 20 (C): CA 57.344 57.344 60.531 -3.187 RESID 20 (C): CB 39.211 39.211 27.340 11.871 RESID 20 (C): H 9.556 9.556 9.048 0.508 RESID 21 (G): N 109.083 109.083 106.133 2.950 RESID 21 (G): C 171.945 171.945 173.166 -1.221 RESID 21 (G): CA 45.117 45.117 43.705 1.412 RESID 21 (G): H 8.968 8.968 7.938 1.030 RESID 22 (S): N 121.727 121.727 114.789 6.938 RESID 22 (S): HA 4.798 4.798 4.688 0.110 RESID 22 (S): C 170.670 170.670 174.606 -3.936 RESID 22 (S): CA 57.668 57.668 58.134 -0.466 RESID 22 (S): CB 66.662 66.662 64.641 2.021 RESID 22 (S): H 9.116 9.116 8.132 0.984 RESID 23 (C): N 123.558 123.558 124.131 -0.573 RESID 23 (C): HA 4.946 4.946 4.676 0.270 RESID 23 (C): C 171.894 171.894 175.499 -3.605 RESID 23 (C): CA 55.865 55.865 59.615 -3.750 RESID 23 (C): CB 39.214 39.214 26.677 12.537 RESID 23 (C): H 8.848 8.848 8.902 -0.054 RESID 24 (L): N 131.578 131.578 127.605 3.973 RESID 24 (L): HA 4.746 4.746 4.643 0.103 RESID 24 (L): C 175.871 175.871 175.989 -0.118 RESID 24 (L): CA 54.601 54.601 53.836 0.765 RESID 24 (L): CB 43.222 43.222 43.726 -0.504 RESID 24 (L): H 8.582 8.582 8.611 -0.029 RESID 25 (C): N 122.657 122.657 124.654 -1.997 RESID 25 (C): HA 5.332 5.332 4.647 0.685 RESID 25 (C): C 173.806 173.806 175.495 -1.689 RESID 25 (C): CA 54.567 54.567 58.517 -3.950 RESID 25 (C): CB 45.295 45.295 26.840 18.455 RESID 25 (C): H 8.832 8.832 9.017 -0.185 RESID 26 (S): N 117.664 117.664 120.000 -2.336 RESID 26 (S): HA 4.648 4.648 4.490 0.158 RESID 26 (S): C 173.194 173.194 174.165 -0.971 RESID 26 (S): CA 58.458 58.458 58.284 0.174 RESID 26 (S): CB 64.218 64.218 63.433 0.785 RESID 26 (S): H 8.550 8.550 8.566 -0.016 RESID 27 (N): N 120.609 120.609 126.978 -6.369 RESID 27 (N): HA 4.954 4.954 4.892 0.062 RESID 27 (N): C 174.341 174.341 175.775 -1.434 RESID 27 (N): CA 53.498 53.498 51.992 1.506 RESID 27 (N): CB 39.401 39.401 39.837 -0.436 RESID 27 (N): H 8.663 8.663 8.564 0.099 RESID 28 (G): N 109.128 109.128 110.169 -1.041 RESID 28 (G): CA 45.293 45.293 44.496 0.797 RESID 28 (G): H 8.232 8.232 7.812 0.420 RESID 29 (P): HA 4.573 4.573 4.375 0.198 RESID 29 (P): C 176.100 176.100 175.905 0.195 RESID 29 (P): CA 63.446 63.446 63.141 0.305 RESID 29 (P): CB 32.141 32.141 32.664 -0.523 RESID 30 (I): N 120.101 120.101 116.223 3.878 RESID 30 (I): HA 4.258 4.258 4.502 -0.244 RESID 30 (I): C 174.928 174.928 175.248 -0.320 RESID 30 (I): CA 61.164 61.164 60.444 0.720 RESID 30 (I): CB 39.008 39.008 38.395 0.613 RESID 30 (I): H 8.059 8.059 8.015 0.044 RESID 31 (A): N 127.003 127.003 130.588 -3.585 RESID 31 (A): HA 4.432 4.432 4.456 -0.024 RESID 31 (A): C 176.355 176.355 177.845 -1.490 RESID 31 (A): CA 52.896 52.896 52.717 0.179 RESID 31 (A): CB 19.465 19.465 19.926 -0.461 RESID 31 (A): H 8.303 8.303 8.696 -0.393 RESID 32 (R): N 118.980 118.980 118.922 0.058 RESID 32 (R): HA 4.479 4.479 4.674 -0.195 RESID 32 (R): CA 53.593 53.593 54.200 -0.607 RESID 32 (R): CB 30.351 30.351 30.877 -0.526 RESID 32 (R): H 7.910 7.910 8.380 -0.470 RESID 33 (P): HA 4.389 4.389 4.717 -0.328 RESID 33 (P): C 175.947 175.947 176.141 -0.194 RESID 33 (P): CA 64.559 64.559 63.932 0.627 RESID 33 (P): CB 31.935 31.935 32.040 -0.105 RESID 34 (W): N 116.547 116.547 118.477 -1.930 RESID 34 (W): HA 4.770 4.770 4.596 0.174 RESID 34 (W): C 175.488 175.488 177.933 -2.445 RESID 34 (W): CA 57.887 57.887 57.983 -0.096 RESID 34 (W): CB 28.588 28.588 29.289 -0.701 RESID 34 (W): H 7.479 7.479 8.381 -0.902 RESID 35 (E): N 120.618 120.618 118.973 1.645 RESID 35 (E): HA 4.382 4.382 4.305 0.077 RESID 35 (E): C 174.902 174.902 176.682 -1.780 RESID 35 (E): CA 56.567 56.567 57.448 -0.881 RESID 35 (E): CB 29.320 29.320 30.560 -1.240 RESID 35 (E): H 7.817 7.817 7.930 -0.113 RESID 36 (M): N 119.553 119.553 115.576 3.977 RESID 36 (M): HA 4.535 4.535 4.644 -0.109 RESID 36 (M): C 175.182 175.182 174.057 1.125 RESID 36 (M): CA 56.026 56.026 55.478 0.548 RESID 36 (M): CB 33.032 33.032 34.091 -1.059 RESID 36 (M): H 8.132 8.132 7.473 0.659 RESID 37 (M): N 120.609 120.609 125.358 -4.749 RESID 37 (M): HA 4.629 4.629 4.904 -0.275 RESID 37 (M): C 175.081 175.081 175.075 0.006 RESID 37 (M): CA 56.043 56.043 54.530 1.513 RESID 37 (M): CB 33.041 33.041 33.413 -0.372 RESID 37 (M): H 8.289 8.289 8.477 -0.188 RESID 38 (V): N 119.594 119.594 121.121 -1.527 RESID 38 (V): HA 4.338 4.338 4.498 -0.160 RESID 38 (V): C 175.335 175.335 175.203 0.132 RESID 38 (V): CA 62.647 62.647 60.981 1.666 RESID 38 (V): CB 32.887 32.887 33.097 -0.210 RESID 38 (V): H 8.054 8.054 8.426 -0.372 RESID 39 (G): N 111.351 111.351 112.346 -0.995 RESID 39 (G): C 172.429 172.429 173.749 -1.320 RESID 39 (G): CA 45.473 45.473 44.990 0.483 RESID 39 (G): H 8.329 8.329 8.557 -0.228 RESID 40 (N): N 118.075 118.075 118.686 -0.611 RESID 40 (N): HA 4.945 4.945 4.863 0.082 RESID 40 (N): C 173.984 173.984 173.665 0.319 RESID 40 (N): CA 53.754 53.754 52.181 1.573 RESID 40 (N): CB 39.972 39.972 41.522 -1.550 RESID 40 (N): H 8.359 8.359 7.746 0.613 RESID 41 (C): N 120.609 120.609 118.527 2.082 RESID 41 (C): HA 5.538 5.538 4.787 0.751 RESID 41 (C): C 172.689 172.689 173.934 -1.245 RESID 41 (C): CA 56.317 56.317 58.199 -1.882 RESID 41 (C): CB 48.409 48.409 28.236 20.172 RESID 41 (C): H 8.653 8.653 8.675 -0.022 RESID 42 (M): N 120.998 120.998 121.205 -0.207 RESID 42 (M): HA 5.164 5.164 4.755 0.409 RESID 42 (M): C 175.208 175.208 174.877 0.331 RESID 42 (M): CA 54.853 54.853 54.522 0.331 RESID 42 (M): CB 37.960 37.960 37.601 0.359 RESID 42 (M): H 8.967 8.967 8.510 0.457 RESID 43 (C): N 122.297 122.297 118.739 3.558 RESID 43 (C): HA 5.505 5.505 4.347 1.158 RESID 43 (C): C 175.820 175.820 175.131 0.689 RESID 43 (C): CA 53.494 53.494 60.362 -6.868 RESID 43 (C): CB 35.707 35.707 26.625 9.082 RESID 43 (C): H 9.478 9.478 8.292 1.186 RESID 44 (G): N 114.932 114.932 109.390 5.542 RESID 44 (G): CA 45.625 45.625 43.757 1.869 RESID 44 (G): H 9.712 9.712 7.982 1.730 RESID 45 (P): HA 4.616 4.616 4.476 0.140 RESID 45 (P): C 175.386 175.386 176.038 -0.652 RESID 45 (P): CA 62.940 62.940 62.758 0.182 RESID 45 (P): CB 32.225 32.225 32.464 -0.239 RESID 46 (K): N 121.021 121.021 123.067 -2.046 RESID 46 (K): HA 4.278 4.278 4.433 -0.155 RESID 46 (K): C 174.902 174.902 176.224 -1.322 RESID 46 (K): CA 56.807 56.807 55.767 1.040 RESID 46 (K): CB 33.533 33.533 33.488 0.045 RESID 46 (K): H 8.421 8.421 8.300 0.121 N HA C CA CB H RESID 3 (E): -3.002 0.066 -1.609 0.158 0.601 -0.068 RESID 4 (C): -1.585 0.370 -2.350 -3.607 13.220 -0.617 RESID 5 (M): -1.723 -0.010 -1.071 1.405 -0.489 0.431 RESID 6 (T): 3.947 -0.300 0.148 0.836 0.600 0.079 RESID 7 (D): 5.839 -0.100 -1.770 1.893 -1.357 0.310 RESID 8 (G): 1.355 ----- -1.535 0.078 ----- 0.879 RESID 9 (T): -3.233 -0.089 -1.668 1.217 0.441 0.233 RESID 10 (V): -0.354 0.575 -2.817 -0.198 0.321 0.016 RESID 11 (C): -2.336 0.008 -3.091 -2.443 18.086 -0.397 RESID 12 (Y): -0.731 0.136 -1.042 -0.370 -1.362 -0.026 RESID 13 (I): -1.337 0.121 -0.979 -0.173 0.479 -0.271 RESID 14 (H): -0.971 0.101 -1.448 -0.219 -1.562 0.231 RESID 15 (N): -1.285 0.240 -0.224 -0.029 0.033 0.244 RESID 16 (H): 1.673 0.450 -0.089 -0.407 1.035 -0.229 RESID 17 (N): 2.275 0.035 -0.609 0.090 -0.771 0.585 RESID 18 (D): -3.351 0.155 1.457 -0.371 -1.939 -0.030 RESID 19 (C): -0.816 0.161 -1.416 -3.301 7.010 -0.358 RESID 20 (C): -1.051 0.294 0.124 -3.187 11.871 0.508 RESID 21 (G): 2.950 ----- -1.221 1.412 ----- 1.030 RESID 22 (S): 6.938 0.110 -3.936 -0.466 2.021 0.984 RESID 23 (C): -0.573 0.270 -3.605 -3.750 12.537 -0.054 RESID 24 (L): 3.973 0.103 -0.118 0.765 -0.504 -0.029 RESID 25 (C): -1.997 0.685 -1.689 -3.950 18.455 -0.185 RESID 26 (S): -2.336 0.158 -0.971 0.174 0.785 -0.016 RESID 27 (N): -6.369 0.062 -1.434 1.506 -0.436 0.099 RESID 28 (G): -1.041 ----- ----- 0.797 ----- 0.420 RESID 29 (P): ----- 0.198 0.195 0.305 -0.523 ----- RESID 30 (I): 3.878 -0.244 -0.320 0.720 0.613 0.044 RESID 31 (A): -3.585 -0.024 -1.490 0.179 -0.461 -0.393 RESID 32 (R): 0.058 -0.195 ----- -0.607 -0.526 -0.470 RESID 33 (P): ----- -0.328 -0.194 0.627 -0.105 ----- RESID 34 (W): -1.930 0.174 -2.445 -0.096 -0.701 -0.902 RESID 35 (E): 1.645 0.077 -1.780 -0.881 -1.240 -0.113 RESID 36 (M): 3.977 -0.109 1.125 0.548 -1.059 0.659 RESID 37 (M): -4.749 -0.275 0.006 1.513 -0.372 -0.188 RESID 38 (V): -1.527 -0.160 0.132 1.666 -0.210 -0.372 RESID 39 (G): -0.995 ----- -1.320 0.483 ----- -0.228 RESID 40 (N): -0.611 0.082 0.319 1.573 -1.550 0.613 RESID 41 (C): 2.082 0.751 -1.245 -1.882 20.172 -0.022 RESID 42 (M): -0.207 0.409 0.331 0.331 0.359 0.457 RESID 43 (C): 3.558 1.158 0.689 -6.868 9.082 1.186 RESID 44 (G): 5.542 ----- ----- 1.869 ----- 1.730 RESID 45 (P): ----- 0.140 -0.652 0.182 -0.239 ----- RESID 46 (K): -2.046 -0.155 -1.322 1.040 0.045 0.121 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 42 Average Difference: 0.047 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 50 Average Difference: -0.138 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.548 ppm Count: 42 Average Difference: 1.009 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.823 ppm Count: 45 Average Difference: 0.249 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 6.528 ppm Count: 40 Average Difference: -2.567 +/- 6.078 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 42 Average Difference: -0.161 +/- 0.527 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.596 -1.572 RESID 2 (K): HA 4.529 4.529 4.567 -0.038 RESID 2 (K): C 175.284 175.284 176.089 -0.805 RESID 2 (K): CA 56.758 56.758 56.343 0.415 RESID 2 (K): CB 33.354 33.354 33.857 -0.503 RESID 2 (K): H 8.776 8.776 8.526 0.250 RESID 3 (E): N 122.436 122.436 123.330 -0.894 RESID 3 (E): HA 4.604 4.604 4.360 0.244 RESID 3 (E): C 174.367 174.367 176.635 -2.268 RESID 3 (E): CA 55.921 55.921 56.532 -0.611 RESID 3 (E): CB 29.309 29.309 28.453 0.856 RESID 3 (E): H 8.583 8.583 8.630 -0.047 RESID 4 (C): N 117.664 117.664 121.075 -3.411 RESID 4 (C): HA 4.986 4.986 4.776 0.210 RESID 4 (C): C 172.658 172.658 174.856 -2.198 RESID 4 (C): CA 54.150 54.150 56.693 -2.543 RESID 4 (C): CB 42.390 42.390 29.117 13.273 RESID 4 (C): H 8.165 8.165 8.261 -0.096 RESID 5 (M): N 118.071 118.071 119.244 -1.173 RESID 5 (M): HA 4.863 4.863 4.859 0.004 RESID 5 (M): C 175.055 175.055 176.034 -0.979 RESID 5 (M): CA 55.789 55.789 54.475 1.314 RESID 5 (M): CB 34.599 34.599 35.301 -0.702 RESID 5 (M): H 9.075 9.075 8.781 0.294 RESID 6 (T): N 116.953 116.953 113.308 3.645 RESID 6 (T): HA 4.224 4.224 4.552 -0.328 RESID 6 (T): C 174.188 174.188 174.015 0.173 RESID 6 (T): CA 61.777 61.777 60.797 0.980 RESID 6 (T): CB 70.305 70.305 69.877 0.428 RESID 6 (T): H 8.492 8.492 8.435 0.057 RESID 7 (D): N 123.270 123.270 116.668 6.602 RESID 7 (D): HA 4.096 4.096 4.239 -0.143 RESID 7 (D): C 175.284 175.284 176.900 -1.616 RESID 7 (D): CA 55.824 55.824 54.313 1.510 RESID 7 (D): CB 39.211 39.211 40.738 -1.527 RESID 7 (D): H 8.643 8.643 8.237 0.406 RESID 8 (G): N 111.423 111.423 109.975 1.448 RESID 8 (G): C 173.117 173.117 174.653 -1.536 RESID 8 (G): CA 45.100 45.100 45.039 0.061 RESID 8 (G): H 9.329 9.329 8.395 0.934 RESID 9 (T): N 116.646 116.646 119.506 -2.860 RESID 9 (T): HA 4.320 4.320 4.536 -0.216 RESID 9 (T): C 172.913 172.913 174.563 -1.650 RESID 9 (T): CA 63.312 63.312 62.268 1.044 RESID 9 (T): CB 70.010 70.010 69.477 0.533 RESID 9 (T): H 7.695 7.695 7.494 0.201 RESID 10 (V): N 127.413 127.413 126.838 0.575 RESID 10 (V): HA 4.224 4.224 3.598 0.626 RESID 10 (V): C 173.194 173.194 175.990 -2.796 RESID 10 (V): CA 64.459 64.459 64.294 0.165 RESID 10 (V): CB 32.025 32.025 31.697 0.328 RESID 10 (V): H 8.605 8.605 8.642 -0.037 RESID 11 (C): N 120.712 120.712 123.291 -2.579 RESID 11 (C): HA 4.984 4.984 4.892 0.092 RESID 11 (C): C 169.701 169.701 172.659 -2.958 RESID 11 (C): CA 53.788 53.788 56.708 -2.920 RESID 11 (C): CB 49.168 49.168 30.885 18.283 RESID 11 (C): H 7.743 7.743 7.956 -0.213 RESID 12 (Y): N 117.867 117.867 119.670 -1.803 RESID 12 (Y): HA 4.967 4.967 4.853 0.114 RESID 12 (Y): C 175.577 175.577 176.256 -0.679 RESID 12 (Y): CA 56.738 56.738 57.022 -0.284 RESID 12 (Y): CB 40.474 40.474 41.971 -1.497 RESID 12 (Y): H 8.324 8.324 8.229 0.095 RESID 13 (I): N 122.840 122.840 124.001 -1.161 RESID 13 (I): HA 4.075 4.075 3.956 0.119 RESID 13 (I): C 175.629 175.629 176.520 -0.891 RESID 13 (I): CA 62.842 62.842 62.817 0.025 RESID 13 (I): CB 38.172 38.172 37.641 0.532 RESID 13 (I): H 8.502 8.502 8.837 -0.335 RESID 14 (H): N 117.156 117.156 118.016 -0.860 RESID 14 (H): HA 4.898 4.898 4.758 0.140 RESID 14 (H): C 173.219 173.219 174.798 -1.579 RESID 14 (H): CA 55.863 55.863 55.879 -0.016 RESID 14 (H): CB 28.348 28.348 29.949 -1.601 RESID 14 (H): H 8.437 8.437 8.225 0.212 RESID 15 (N): N 117.243 117.243 118.191 -0.948 RESID 15 (N): HA 4.937 4.937 4.820 0.117 RESID 15 (N): C 174.010 174.010 174.137 -0.127 RESID 15 (N): CA 53.123 53.123 53.302 -0.179 RESID 15 (N): CB 39.746 39.746 39.276 0.470 RESID 15 (N): H 7.934 7.934 7.734 0.200 RESID 16 (H): N 118.072 118.072 114.703 3.369 RESID 16 (H): HA 4.635 4.635 4.170 0.465 RESID 16 (H): C 173.449 173.449 173.808 -0.359 RESID 16 (H): CA 56.640 56.640 57.304 -0.665 RESID 16 (H): CB 28.451 28.451 27.934 0.517 RESID 16 (H): H 8.402 8.402 8.582 -0.180 RESID 17 (N): N 120.144 120.144 118.101 2.043 RESID 17 (N): HA 4.915 4.915 4.813 0.102 RESID 17 (N): C 173.857 173.857 174.874 -1.017 RESID 17 (N): CA 53.517 53.517 53.542 -0.026 RESID 17 (N): CB 39.155 39.155 38.998 0.157 RESID 17 (N): H 8.567 8.567 7.920 0.647 RESID 18 (D): N 121.570 121.570 125.930 -4.360 RESID 18 (D): HA 5.082 5.082 4.837 0.245 RESID 18 (D): C 175.565 175.565 174.465 1.100 RESID 18 (D): CA 53.337 53.337 53.519 -0.182 RESID 18 (D): CB 40.035 40.035 41.834 -1.799 RESID 18 (D): H 8.623 8.623 8.673 -0.050 RESID 19 (C): N 119.788 119.788 120.606 -0.818 RESID 19 (C): HA 4.872 4.872 4.716 0.156 RESID 19 (C): C 174.188 174.188 175.600 -1.412 RESID 19 (C): CA 55.126 55.126 58.476 -3.350 RESID 19 (C): CB 36.169 36.169 29.136 7.033 RESID 19 (C): H 8.370 8.370 8.727 -0.357 RESID 20 (C): N 123.247 123.247 124.377 -1.130 RESID 20 (C): HA 4.608 4.608 4.303 0.305 RESID 20 (C): C 175.514 175.514 175.405 0.109 RESID 20 (C): CA 57.344 57.344 60.600 -3.256 RESID 20 (C): CB 39.211 39.211 27.324 11.887 RESID 20 (C): H 9.556 9.556 9.010 0.546 RESID 21 (G): N 109.083 109.083 106.165 2.918 RESID 21 (G): C 171.945 171.945 173.059 -1.114 RESID 21 (G): CA 45.117 45.117 43.625 1.492 RESID 21 (G): H 8.968 8.968 7.907 1.061 RESID 22 (S): N 121.727 121.727 114.821 6.906 RESID 22 (S): HA 4.798 4.798 4.651 0.147 RESID 22 (S): C 170.670 170.670 174.509 -3.839 RESID 22 (S): CA 57.668 57.668 57.867 -0.199 RESID 22 (S): CB 66.662 66.662 64.623 2.039 RESID 22 (S): H 9.116 9.116 8.149 0.967 RESID 23 (C): N 123.558 123.558 124.091 -0.533 RESID 23 (C): HA 4.946 4.946 4.673 0.273 RESID 23 (C): C 171.894 171.894 175.414 -3.520 RESID 23 (C): CA 55.865 55.865 59.553 -3.688 RESID 23 (C): CB 39.214 39.214 26.595 12.619 RESID 23 (C): H 8.848 8.848 8.884 -0.036 RESID 24 (L): N 131.578 131.578 127.533 4.045 RESID 24 (L): HA 4.746 4.746 4.653 0.093 RESID 24 (L): C 175.871 175.871 175.979 -0.108 RESID 24 (L): CA 54.601 54.601 53.811 0.790 RESID 24 (L): CB 43.222 43.222 44.072 -0.850 RESID 24 (L): H 8.582 8.582 8.628 -0.046 RESID 25 (C): N 122.657 122.657 124.828 -2.171 RESID 25 (C): HA 5.332 5.332 4.601 0.731 RESID 25 (C): C 173.806 173.806 175.401 -1.595 RESID 25 (C): CA 54.567 54.567 58.301 -3.735 RESID 25 (C): CB 45.295 45.295 26.578 18.717 RESID 25 (C): H 8.832 8.832 8.982 -0.150 RESID 26 (S): N 117.664 117.664 119.892 -2.228 RESID 26 (S): HA 4.648 4.648 4.387 0.261 RESID 26 (S): C 173.194 173.194 174.345 -1.151 RESID 26 (S): CA 58.458 58.458 58.545 -0.087 RESID 26 (S): CB 64.218 64.218 63.705 0.513 RESID 26 (S): H 8.550 8.550 8.421 0.129 RESID 27 (N): N 120.609 120.609 125.980 -5.371 RESID 27 (N): HA 4.954 4.954 4.840 0.114 RESID 27 (N): C 174.341 174.341 175.440 -1.099 RESID 27 (N): CA 53.498 53.498 52.553 0.945 RESID 27 (N): CB 39.401 39.401 38.920 0.481 RESID 27 (N): H 8.663 8.663 8.490 0.173 RESID 28 (G): N 109.128 109.128 109.253 -0.125 RESID 28 (G): CA 45.293 45.293 44.319 0.974 RESID 28 (G): H 8.232 8.232 7.954 0.278 RESID 29 (P): HA 4.573 4.573 4.395 0.178 RESID 29 (P): C 176.100 176.100 176.141 -0.041 RESID 29 (P): CA 63.446 63.446 63.157 0.289 RESID 29 (P): CB 32.141 32.141 32.109 0.031 RESID 30 (I): N 120.101 120.101 117.555 2.546 RESID 30 (I): HA 4.258 4.258 4.558 -0.300 RESID 30 (I): C 174.928 174.928 175.406 -0.478 RESID 30 (I): CA 61.164 61.164 60.372 0.792 RESID 30 (I): CB 39.008 39.008 38.977 0.031 RESID 30 (I): H 8.059 8.059 8.037 0.022 RESID 31 (A): N 127.003 127.003 130.551 -3.548 RESID 31 (A): HA 4.432 4.432 4.424 0.008 RESID 31 (A): C 176.355 176.355 177.407 -1.052 RESID 31 (A): CA 52.896 52.896 52.724 0.172 RESID 31 (A): CB 19.465 19.465 19.800 -0.335 RESID 31 (A): H 8.303 8.303 8.780 -0.477 RESID 32 (R): N 118.980 118.980 118.581 0.399 RESID 32 (R): HA 4.479 4.479 4.731 -0.252 RESID 32 (R): CA 53.593 53.593 54.116 -0.523 RESID 32 (R): CB 30.351 30.351 30.787 -0.436 RESID 32 (R): H 7.910 7.910 8.157 -0.247 RESID 33 (P): HA 4.389 4.389 4.769 -0.380 RESID 33 (P): C 175.947 175.947 176.910 -0.963 RESID 33 (P): CA 64.559 64.559 64.148 0.411 RESID 33 (P): CB 31.935 31.935 32.056 -0.121 RESID 34 (W): N 116.547 116.547 117.885 -1.338 RESID 34 (W): HA 4.770 4.770 4.592 0.178 RESID 34 (W): C 175.488 175.488 177.458 -1.970 RESID 34 (W): CA 57.887 57.887 59.018 -1.131 RESID 34 (W): CB 28.588 28.588 29.234 -0.646 RESID 34 (W): H 7.479 7.479 8.248 -0.769 RESID 35 (E): N 120.618 120.618 116.957 3.661 RESID 35 (E): HA 4.382 4.382 4.477 -0.095 RESID 35 (E): C 174.902 174.902 177.113 -2.211 RESID 35 (E): CA 56.567 56.567 57.385 -0.818 RESID 35 (E): CB 29.320 29.320 31.779 -2.459 RESID 35 (E): H 7.817 7.817 7.840 -0.023 RESID 36 (M): N 119.553 119.553 117.246 2.307 RESID 36 (M): HA 4.535 4.535 4.739 -0.204 RESID 36 (M): C 175.182 175.182 174.869 0.313 RESID 36 (M): CA 56.026 56.026 54.244 1.782 RESID 36 (M): CB 33.032 33.032 32.546 0.486 RESID 36 (M): H 8.132 8.132 7.651 0.481 RESID 37 (M): N 120.609 120.609 123.663 -3.054 RESID 37 (M): HA 4.629 4.629 4.358 0.271 RESID 37 (M): C 175.081 175.081 176.165 -1.084 RESID 37 (M): CA 56.043 56.043 56.636 -0.593 RESID 37 (M): CB 33.041 33.041 32.279 0.762 RESID 37 (M): H 8.289 8.289 8.363 -0.074 RESID 38 (V): N 119.594 119.594 120.450 -0.856 RESID 38 (V): HA 4.338 4.338 4.464 -0.126 RESID 38 (V): C 175.335 175.335 174.972 0.363 RESID 38 (V): CA 62.647 62.647 59.923 2.724 RESID 38 (V): CB 32.887 32.887 31.394 1.493 RESID 38 (V): H 8.054 8.054 7.809 0.245 RESID 39 (G): N 111.351 111.351 107.724 3.627 RESID 39 (G): C 172.429 172.429 173.845 -1.416 RESID 39 (G): CA 45.473 45.473 44.124 1.349 RESID 39 (G): H 8.329 8.329 8.176 0.153 RESID 40 (N): N 118.075 118.075 117.962 0.113 RESID 40 (N): HA 4.945 4.945 4.860 0.085 RESID 40 (N): C 173.984 173.984 174.181 -0.197 RESID 40 (N): CA 53.754 53.754 52.251 1.503 RESID 40 (N): CB 39.972 39.972 40.996 -1.024 RESID 40 (N): H 8.359 8.359 7.673 0.686 RESID 41 (C): N 120.609 120.609 119.258 1.351 RESID 41 (C): HA 5.538 5.538 4.721 0.817 RESID 41 (C): C 172.689 172.689 173.815 -1.126 RESID 41 (C): CA 56.317 56.317 57.999 -1.682 RESID 41 (C): CB 48.409 48.409 28.967 19.442 RESID 41 (C): H 8.653 8.653 8.685 -0.032 RESID 42 (M): N 120.998 120.998 120.740 0.258 RESID 42 (M): HA 5.164 5.164 4.729 0.435 RESID 42 (M): C 175.208 175.208 174.849 0.359 RESID 42 (M): CA 54.853 54.853 54.492 0.361 RESID 42 (M): CB 37.960 37.960 37.648 0.312 RESID 42 (M): H 8.967 8.967 8.455 0.512 RESID 43 (C): N 122.297 122.297 118.413 3.884 RESID 43 (C): HA 5.505 5.505 4.359 1.146 RESID 43 (C): C 175.820 175.820 175.078 0.742 RESID 43 (C): CA 53.494 53.494 60.294 -6.800 RESID 43 (C): CB 35.707 35.707 26.826 8.880 RESID 43 (C): H 9.478 9.478 8.259 1.219 RESID 44 (G): N 114.932 114.932 108.915 6.017 RESID 44 (G): CA 45.625 45.625 43.882 1.743 RESID 44 (G): H 9.712 9.712 7.843 1.869 RESID 45 (P): HA 4.616 4.616 4.509 0.107 RESID 45 (P): C 175.386 175.386 176.233 -0.847 RESID 45 (P): CA 62.940 62.940 62.732 0.208 RESID 45 (P): CB 32.225 32.225 32.618 -0.393 RESID 46 (K): N 121.021 121.021 121.783 -0.762 RESID 46 (K): HA 4.278 4.278 4.424 -0.146 RESID 46 (K): C 174.902 174.902 175.556 -0.654 RESID 46 (K): CA 56.807 56.807 56.439 0.368 RESID 46 (K): CB 33.533 33.533 32.481 1.052 RESID 46 (K): H 8.421 8.421 8.353 0.068 N HA C CA CB H RESID 3 (E): -0.894 0.244 -2.268 -0.611 0.856 -0.047 RESID 4 (C): -3.411 0.210 -2.198 -2.543 13.273 -0.096 RESID 5 (M): -1.173 0.004 -0.979 1.314 -0.702 0.294 RESID 6 (T): 3.645 -0.328 0.173 0.980 0.428 0.057 RESID 7 (D): 6.602 -0.143 -1.616 1.510 -1.527 0.406 RESID 8 (G): 1.448 ----- -1.536 0.061 ----- 0.934 RESID 9 (T): -2.860 -0.216 -1.650 1.044 0.533 0.201 RESID 10 (V): 0.575 0.626 -2.796 0.165 0.328 -0.037 RESID 11 (C): -2.579 0.092 -2.958 -2.920 18.283 -0.213 RESID 12 (Y): -1.803 0.114 -0.679 -0.284 -1.497 0.095 RESID 13 (I): -1.161 0.119 -0.891 0.025 0.532 -0.335 RESID 14 (H): -0.860 0.140 -1.579 -0.016 -1.601 0.212 RESID 15 (N): -0.948 0.117 -0.127 -0.179 0.470 0.200 RESID 16 (H): 3.369 0.465 -0.359 -0.665 0.517 -0.180 RESID 17 (N): 2.043 0.102 -1.017 -0.026 0.157 0.647 RESID 18 (D): -4.360 0.245 1.100 -0.182 -1.799 -0.050 RESID 19 (C): -0.818 0.156 -1.412 -3.350 7.033 -0.357 RESID 20 (C): -1.130 0.305 0.109 -3.256 11.887 0.546 RESID 21 (G): 2.918 ----- -1.114 1.492 ----- 1.061 RESID 22 (S): 6.906 0.147 -3.839 -0.199 2.039 0.967 RESID 23 (C): -0.533 0.273 -3.520 -3.688 12.619 -0.036 RESID 24 (L): 4.045 0.093 -0.108 0.790 -0.850 -0.046 RESID 25 (C): -2.171 0.731 -1.595 -3.735 18.717 -0.150 RESID 26 (S): -2.228 0.261 -1.151 -0.087 0.513 0.129 RESID 27 (N): -5.371 0.114 -1.099 0.945 0.481 0.173 RESID 28 (G): -0.125 ----- ----- 0.974 ----- 0.278 RESID 29 (P): ----- 0.178 -0.041 0.289 0.031 ----- RESID 30 (I): 2.546 -0.300 -0.478 0.792 0.031 0.022 RESID 31 (A): -3.548 0.008 -1.052 0.172 -0.335 -0.477 RESID 32 (R): 0.399 -0.252 ----- -0.523 -0.436 -0.247 RESID 33 (P): ----- -0.380 -0.963 0.411 -0.121 ----- RESID 34 (W): -1.338 0.178 -1.970 -1.131 -0.646 -0.769 RESID 35 (E): 3.661 -0.095 -2.211 -0.818 -2.459 -0.023 RESID 36 (M): 2.307 -0.204 0.313 1.782 0.486 0.481 RESID 37 (M): -3.054 0.271 -1.084 -0.593 0.762 -0.074 RESID 38 (V): -0.856 -0.126 0.363 2.724 1.493 0.245 RESID 39 (G): 3.627 ----- -1.416 1.349 ----- 0.153 RESID 40 (N): 0.113 0.085 -0.197 1.503 -1.024 0.686 RESID 41 (C): 1.351 0.817 -1.126 -1.682 19.442 -0.032 RESID 42 (M): 0.258 0.435 0.359 0.361 0.312 0.512 RESID 43 (C): 3.884 1.146 0.742 -6.800 8.880 1.219 RESID 44 (G): 6.017 ----- ----- 1.743 ----- 1.869 RESID 45 (P): ----- 0.107 -0.847 0.208 -0.393 ----- RESID 46 (K): -0.762 -0.146 -0.654 0.368 1.052 0.068 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 42 Average Difference: -0.289 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 50 Average Difference: -0.143 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.504 ppm Count: 42 Average Difference: 1.052 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.807 ppm Count: 45 Average Difference: 0.264 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 6.516 ppm Count: 40 Average Difference: -2.682 +/- 6.015 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 42 Average Difference: -0.203 +/- 0.488 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 122.804 -0.780 RESID 2 (K): HA 4.529 4.529 4.447 0.082 RESID 2 (K): C 175.284 175.284 175.016 0.268 RESID 2 (K): CA 56.758 56.758 56.938 -0.180 RESID 2 (K): CB 33.354 33.354 33.449 -0.095 RESID 2 (K): H 8.776 8.776 8.137 0.639 RESID 3 (E): N 122.436 122.436 122.073 0.363 RESID 3 (E): HA 4.604 4.604 4.595 0.009 RESID 3 (E): C 174.367 174.367 175.931 -1.564 RESID 3 (E): CA 55.921 55.921 56.056 -0.135 RESID 3 (E): CB 29.309 29.309 29.908 -0.599 RESID 3 (E): H 8.583 8.583 8.620 -0.037 RESID 4 (C): N 117.664 117.664 118.909 -1.245 RESID 4 (C): HA 4.986 4.986 4.994 -0.008 RESID 4 (C): C 172.658 172.658 174.051 -1.393 RESID 4 (C): CA 54.150 54.150 56.061 -1.911 RESID 4 (C): CB 42.390 42.390 30.057 12.333 RESID 4 (C): H 8.165 8.165 8.590 -0.425 RESID 5 (M): N 118.071 118.071 119.927 -1.856 RESID 5 (M): HA 4.863 4.863 4.860 0.003 RESID 5 (M): C 175.055 175.055 175.932 -0.877 RESID 5 (M): CA 55.789 55.789 54.532 1.257 RESID 5 (M): CB 34.599 34.599 35.067 -0.468 RESID 5 (M): H 9.075 9.075 8.757 0.318 RESID 6 (T): N 116.953 116.953 113.142 3.811 RESID 6 (T): HA 4.224 4.224 4.487 -0.263 RESID 6 (T): C 174.188 174.188 173.971 0.217 RESID 6 (T): CA 61.777 61.777 60.913 0.864 RESID 6 (T): CB 70.305 70.305 69.779 0.526 RESID 6 (T): H 8.492 8.492 8.406 0.086 RESID 7 (D): N 123.270 123.270 117.303 5.967 RESID 7 (D): HA 4.096 4.096 4.189 -0.093 RESID 7 (D): C 175.284 175.284 177.066 -1.782 RESID 7 (D): CA 55.824 55.824 54.061 1.763 RESID 7 (D): CB 39.211 39.211 40.709 -1.498 RESID 7 (D): H 8.643 8.643 8.332 0.311 RESID 8 (G): N 111.423 111.423 110.295 1.128 RESID 8 (G): C 173.117 173.117 174.745 -1.628 RESID 8 (G): CA 45.100 45.100 45.069 0.031 RESID 8 (G): H 9.329 9.329 8.402 0.927 RESID 9 (T): N 116.646 116.646 119.835 -3.189 RESID 9 (T): HA 4.320 4.320 4.504 -0.184 RESID 9 (T): C 172.913 172.913 174.527 -1.614 RESID 9 (T): CA 63.312 63.312 62.436 0.876 RESID 9 (T): CB 70.010 70.010 69.425 0.585 RESID 9 (T): H 7.695 7.695 7.473 0.222 RESID 10 (V): N 127.413 127.413 127.054 0.359 RESID 10 (V): HA 4.224 4.224 3.632 0.592 RESID 10 (V): C 173.194 173.194 175.808 -2.614 RESID 10 (V): CA 64.459 64.459 64.371 0.088 RESID 10 (V): CB 32.025 32.025 31.763 0.262 RESID 10 (V): H 8.605 8.605 8.574 0.031 RESID 11 (C): N 120.712 120.712 123.411 -2.699 RESID 11 (C): HA 4.984 4.984 4.858 0.126 RESID 11 (C): C 169.701 169.701 173.278 -3.577 RESID 11 (C): CA 53.788 53.788 56.600 -2.812 RESID 11 (C): CB 49.168 49.168 30.895 18.273 RESID 11 (C): H 7.743 7.743 8.193 -0.450 RESID 12 (Y): N 117.867 117.867 120.357 -2.490 RESID 12 (Y): HA 4.967 4.967 4.833 0.134 RESID 12 (Y): C 175.577 175.577 176.819 -1.242 RESID 12 (Y): CA 56.738 56.738 57.295 -0.557 RESID 12 (Y): CB 40.474 40.474 42.136 -1.662 RESID 12 (Y): H 8.324 8.324 8.273 0.051 RESID 13 (I): N 122.840 122.840 124.140 -1.300 RESID 13 (I): HA 4.075 4.075 3.942 0.133 RESID 13 (I): C 175.629 175.629 176.518 -0.889 RESID 13 (I): CA 62.842 62.842 62.992 -0.150 RESID 13 (I): CB 38.172 38.172 37.652 0.520 RESID 13 (I): H 8.502 8.502 8.823 -0.321 RESID 14 (H): N 117.156 117.156 118.278 -1.122 RESID 14 (H): HA 4.898 4.898 4.779 0.119 RESID 14 (H): C 173.219 173.219 174.605 -1.386 RESID 14 (H): CA 55.863 55.863 56.044 -0.181 RESID 14 (H): CB 28.348 28.348 29.382 -1.034 RESID 14 (H): H 8.437 8.437 8.317 0.120 RESID 15 (N): N 117.243 117.243 118.106 -0.863 RESID 15 (N): HA 4.937 4.937 4.830 0.107 RESID 15 (N): C 174.010 174.010 174.036 -0.026 RESID 15 (N): CA 53.123 53.123 53.191 -0.068 RESID 15 (N): CB 39.746 39.746 39.833 -0.087 RESID 15 (N): H 7.934 7.934 7.804 0.130 RESID 16 (H): N 118.072 118.072 117.146 0.926 RESID 16 (H): HA 4.635 4.635 4.176 0.459 RESID 16 (H): C 173.449 173.449 173.659 -0.210 RESID 16 (H): CA 56.640 56.640 57.153 -0.513 RESID 16 (H): CB 28.451 28.451 28.404 0.047 RESID 16 (H): H 8.402 8.402 8.416 -0.014 RESID 17 (N): N 120.144 120.144 117.460 2.684 RESID 17 (N): HA 4.915 4.915 4.697 0.218 RESID 17 (N): C 173.857 173.857 174.370 -0.513 RESID 17 (N): CA 53.517 53.517 53.931 -0.414 RESID 17 (N): CB 39.155 39.155 39.404 -0.249 RESID 17 (N): H 8.567 8.567 7.845 0.722 RESID 18 (D): N 121.570 121.570 124.843 -3.273 RESID 18 (D): HA 5.082 5.082 4.832 0.250 RESID 18 (D): C 175.565 175.565 174.260 1.305 RESID 18 (D): CA 53.337 53.337 53.276 0.061 RESID 18 (D): CB 40.035 40.035 41.679 -1.644 RESID 18 (D): H 8.623 8.623 8.528 0.095 RESID 19 (C): N 119.788 119.788 121.301 -1.513 RESID 19 (C): HA 4.872 4.872 4.699 0.173 RESID 19 (C): C 174.188 174.188 175.484 -1.296 RESID 19 (C): CA 55.126 55.126 58.564 -3.438 RESID 19 (C): CB 36.169 36.169 29.090 7.079 RESID 19 (C): H 8.370 8.370 8.616 -0.246 RESID 20 (C): N 123.247 123.247 124.334 -1.087 RESID 20 (C): HA 4.608 4.608 4.298 0.310 RESID 20 (C): C 175.514 175.514 175.390 0.124 RESID 20 (C): CA 57.344 57.344 60.604 -3.260 RESID 20 (C): CB 39.211 39.211 27.352 11.859 RESID 20 (C): H 9.556 9.556 9.021 0.535 RESID 21 (G): N 109.083 109.083 106.212 2.871 RESID 21 (G): C 171.945 171.945 173.232 -1.287 RESID 21 (G): CA 45.117 45.117 43.814 1.303 RESID 21 (G): H 8.968 8.968 7.944 1.024 RESID 22 (S): N 121.727 121.727 114.581 7.146 RESID 22 (S): HA 4.798 4.798 4.729 0.069 RESID 22 (S): C 170.670 170.670 174.737 -4.067 RESID 22 (S): CA 57.668 57.668 57.572 0.096 RESID 22 (S): CB 66.662 66.662 64.673 1.989 RESID 22 (S): H 9.116 9.116 8.123 0.993 RESID 23 (C): N 123.558 123.558 123.754 -0.196 RESID 23 (C): HA 4.946 4.946 4.734 0.212 RESID 23 (C): C 171.894 171.894 175.474 -3.580 RESID 23 (C): CA 55.865 55.865 59.594 -3.729 RESID 23 (C): CB 39.214 39.214 26.843 12.371 RESID 23 (C): H 8.848 8.848 8.824 0.024 RESID 24 (L): N 131.578 131.578 127.394 4.184 RESID 24 (L): HA 4.746 4.746 4.660 0.086 RESID 24 (L): C 175.871 175.871 175.911 -0.040 RESID 24 (L): CA 54.601 54.601 53.799 0.802 RESID 24 (L): CB 43.222 43.222 44.287 -1.065 RESID 24 (L): H 8.582 8.582 8.630 -0.048 RESID 25 (C): N 122.657 122.657 124.538 -1.881 RESID 25 (C): HA 5.332 5.332 4.810 0.522 RESID 25 (C): C 173.806 173.806 175.682 -1.876 RESID 25 (C): CA 54.567 54.567 57.696 -3.129 RESID 25 (C): CB 45.295 45.295 26.474 18.821 RESID 25 (C): H 8.832 8.832 8.928 -0.096 RESID 26 (S): N 117.664 117.664 119.921 -2.257 RESID 26 (S): HA 4.648 4.648 4.436 0.212 RESID 26 (S): C 173.194 173.194 174.759 -1.565 RESID 26 (S): CA 58.458 58.458 58.993 -0.535 RESID 26 (S): CB 64.218 64.218 63.984 0.234 RESID 26 (S): H 8.550 8.550 8.497 0.053 RESID 27 (N): N 120.609 120.609 123.358 -2.749 RESID 27 (N): HA 4.954 4.954 4.863 0.091 RESID 27 (N): C 174.341 174.341 175.908 -1.567 RESID 27 (N): CA 53.498 53.498 52.107 1.391 RESID 27 (N): CB 39.401 39.401 38.713 0.688 RESID 27 (N): H 8.663 8.663 8.540 0.123 RESID 28 (G): N 109.128 109.128 108.992 0.136 RESID 28 (G): CA 45.293 45.293 44.199 1.094 RESID 28 (G): H 8.232 8.232 7.886 0.346 RESID 29 (P): HA 4.573 4.573 4.390 0.183 RESID 29 (P): C 176.100 176.100 176.203 -0.103 RESID 29 (P): CA 63.446 63.446 63.158 0.288 RESID 29 (P): CB 32.141 32.141 32.265 -0.124 RESID 30 (I): N 120.101 120.101 122.721 -2.620 RESID 30 (I): HA 4.258 4.258 4.319 -0.061 RESID 30 (I): C 174.928 174.928 175.876 -0.948 RESID 30 (I): CA 61.164 61.164 60.938 0.226 RESID 30 (I): CB 39.008 39.008 38.544 0.464 RESID 30 (I): H 8.059 8.059 8.361 -0.302 RESID 31 (A): N 127.003 127.003 130.647 -3.644 RESID 31 (A): HA 4.432 4.432 4.461 -0.029 RESID 31 (A): C 176.355 176.355 177.194 -0.839 RESID 31 (A): CA 52.896 52.896 52.538 0.358 RESID 31 (A): CB 19.465 19.465 20.002 -0.537 RESID 31 (A): H 8.303 8.303 8.761 -0.458 RESID 32 (R): N 118.980 118.980 119.636 -0.656 RESID 32 (R): HA 4.479 4.479 4.800 -0.321 RESID 32 (R): CA 53.593 53.593 53.920 -0.327 RESID 32 (R): CB 30.351 30.351 30.904 -0.553 RESID 32 (R): H 7.910 7.910 8.214 -0.304 RESID 33 (P): HA 4.389 4.389 4.890 -0.501 RESID 33 (P): C 175.947 175.947 176.911 -0.964 RESID 33 (P): CA 64.559 64.559 64.051 0.508 RESID 33 (P): CB 31.935 31.935 31.936 -0.001 RESID 34 (W): N 116.547 116.547 120.060 -3.513 RESID 34 (W): HA 4.770 4.770 4.513 0.257 RESID 34 (W): C 175.488 175.488 177.513 -2.025 RESID 34 (W): CA 57.887 57.887 59.671 -1.784 RESID 34 (W): CB 28.588 28.588 29.444 -0.856 RESID 34 (W): H 7.479 7.479 8.438 -0.959 RESID 35 (E): N 120.618 120.618 117.363 3.255 RESID 35 (E): HA 4.382 4.382 4.480 -0.098 RESID 35 (E): C 174.902 174.902 177.113 -2.211 RESID 35 (E): CA 56.567 56.567 56.813 -0.246 RESID 35 (E): CB 29.320 29.320 30.997 -1.677 RESID 35 (E): H 7.817 7.817 7.822 -0.005 RESID 36 (M): N 119.553 119.553 121.364 -1.811 RESID 36 (M): HA 4.535 4.535 4.688 -0.153 RESID 36 (M): C 175.182 175.182 174.491 0.691 RESID 36 (M): CA 56.026 56.026 55.088 0.938 RESID 36 (M): CB 33.032 33.032 34.718 -1.686 RESID 36 (M): H 8.132 8.132 7.657 0.475 RESID 37 (M): N 120.609 120.609 125.522 -4.913 RESID 37 (M): HA 4.629 4.629 4.724 -0.095 RESID 37 (M): C 175.081 175.081 174.701 0.380 RESID 37 (M): CA 56.043 56.043 54.899 1.144 RESID 37 (M): CB 33.041 33.041 33.041 -0.000 RESID 37 (M): H 8.289 8.289 8.567 -0.278 RESID 38 (V): N 119.594 119.594 126.089 -6.495 RESID 38 (V): HA 4.338 4.338 4.413 -0.075 RESID 38 (V): C 175.335 175.335 174.594 0.741 RESID 38 (V): CA 62.647 62.647 61.820 0.827 RESID 38 (V): CB 32.887 32.887 33.169 -0.282 RESID 38 (V): H 8.054 8.054 8.485 -0.431 RESID 39 (G): N 111.351 111.351 114.579 -3.228 RESID 39 (G): C 172.429 172.429 173.671 -1.242 RESID 39 (G): CA 45.473 45.473 45.063 0.410 RESID 39 (G): H 8.329 8.329 8.506 -0.177 RESID 40 (N): N 118.075 118.075 119.077 -1.002 RESID 40 (N): HA 4.945 4.945 4.870 0.075 RESID 40 (N): C 173.984 173.984 173.787 0.197 RESID 40 (N): CA 53.754 53.754 52.285 1.469 RESID 40 (N): CB 39.972 39.972 41.044 -1.072 RESID 40 (N): H 8.359 8.359 7.736 0.623 RESID 41 (C): N 120.609 120.609 119.400 1.209 RESID 41 (C): HA 5.538 5.538 4.862 0.676 RESID 41 (C): C 172.689 172.689 174.003 -1.314 RESID 41 (C): CA 56.317 56.317 58.174 -1.857 RESID 41 (C): CB 48.409 48.409 28.041 20.368 RESID 41 (C): H 8.653 8.653 8.683 -0.030 RESID 42 (M): N 120.998 120.998 121.590 -0.592 RESID 42 (M): HA 5.164 5.164 4.764 0.400 RESID 42 (M): C 175.208 175.208 175.501 -0.293 RESID 42 (M): CA 54.853 54.853 53.866 0.987 RESID 42 (M): CB 37.960 37.960 36.734 1.226 RESID 42 (M): H 8.967 8.967 8.339 0.628 RESID 43 (C): N 122.297 122.297 118.612 3.685 RESID 43 (C): HA 5.505 5.505 4.369 1.136 RESID 43 (C): C 175.820 175.820 175.043 0.777 RESID 43 (C): CA 53.494 53.494 60.320 -6.826 RESID 43 (C): CB 35.707 35.707 26.829 8.878 RESID 43 (C): H 9.478 9.478 8.251 1.227 RESID 44 (G): N 114.932 114.932 109.313 5.619 RESID 44 (G): CA 45.625 45.625 43.990 1.635 RESID 44 (G): H 9.712 9.712 7.938 1.774 RESID 45 (P): HA 4.616 4.616 4.448 0.168 RESID 45 (P): C 175.386 175.386 176.399 -1.013 RESID 45 (P): CA 62.940 62.940 62.590 0.350 RESID 45 (P): CB 32.225 32.225 32.669 -0.444 RESID 46 (K): N 121.021 121.021 122.712 -1.691 RESID 46 (K): HA 4.278 4.278 4.289 -0.011 RESID 46 (K): C 174.902 174.902 176.201 -1.299 RESID 46 (K): CA 56.807 56.807 56.380 0.427 RESID 46 (K): CB 33.533 33.533 32.721 0.812 RESID 46 (K): H 8.421 8.421 8.440 -0.019 N HA C CA CB H RESID 3 (E): 0.363 0.009 -1.564 -0.135 -0.599 -0.037 RESID 4 (C): -1.245 -0.008 -1.393 -1.911 12.333 -0.425 RESID 5 (M): -1.856 0.003 -0.877 1.257 -0.468 0.318 RESID 6 (T): 3.811 -0.263 0.217 0.864 0.526 0.086 RESID 7 (D): 5.967 -0.093 -1.782 1.763 -1.498 0.311 RESID 8 (G): 1.128 ----- -1.628 0.031 ----- 0.927 RESID 9 (T): -3.189 -0.184 -1.614 0.876 0.585 0.222 RESID 10 (V): 0.359 0.592 -2.614 0.088 0.262 0.031 RESID 11 (C): -2.699 0.126 -3.577 -2.812 18.273 -0.450 RESID 12 (Y): -2.490 0.134 -1.242 -0.557 -1.662 0.051 RESID 13 (I): -1.300 0.133 -0.889 -0.150 0.520 -0.321 RESID 14 (H): -1.122 0.119 -1.386 -0.181 -1.034 0.120 RESID 15 (N): -0.863 0.107 -0.026 -0.068 -0.087 0.130 RESID 16 (H): 0.926 0.459 -0.210 -0.513 0.047 -0.014 RESID 17 (N): 2.684 0.218 -0.513 -0.414 -0.249 0.722 RESID 18 (D): -3.273 0.250 1.305 0.061 -1.644 0.095 RESID 19 (C): -1.513 0.173 -1.296 -3.438 7.079 -0.246 RESID 20 (C): -1.087 0.310 0.124 -3.260 11.859 0.535 RESID 21 (G): 2.871 ----- -1.287 1.303 ----- 1.024 RESID 22 (S): 7.146 0.069 -4.067 0.096 1.989 0.993 RESID 23 (C): -0.196 0.212 -3.580 -3.729 12.371 0.024 RESID 24 (L): 4.184 0.086 -0.040 0.802 -1.065 -0.048 RESID 25 (C): -1.881 0.522 -1.876 -3.129 18.821 -0.096 RESID 26 (S): -2.257 0.212 -1.565 -0.535 0.234 0.053 RESID 27 (N): -2.749 0.091 -1.567 1.391 0.688 0.123 RESID 28 (G): 0.136 ----- ----- 1.094 ----- 0.346 RESID 29 (P): ----- 0.183 -0.103 0.288 -0.124 ----- RESID 30 (I): -2.620 -0.061 -0.948 0.226 0.464 -0.302 RESID 31 (A): -3.644 -0.029 -0.839 0.358 -0.537 -0.458 RESID 32 (R): -0.656 -0.321 ----- -0.327 -0.553 -0.304 RESID 33 (P): ----- -0.501 -0.964 0.508 -0.001 ----- RESID 34 (W): -3.513 0.257 -2.025 -1.784 -0.856 -0.959 RESID 35 (E): 3.255 -0.098 -2.211 -0.246 -1.677 -0.005 RESID 36 (M): -1.811 -0.153 0.691 0.938 -1.686 0.475 RESID 37 (M): -4.913 -0.095 0.380 1.144 -0.000 -0.278 RESID 38 (V): -6.495 -0.075 0.741 0.827 -0.282 -0.431 RESID 39 (G): -3.228 ----- -1.242 0.410 ----- -0.177 RESID 40 (N): -1.002 0.075 0.197 1.469 -1.072 0.623 RESID 41 (C): 1.209 0.676 -1.314 -1.857 20.368 -0.030 RESID 42 (M): -0.592 0.400 -0.293 0.987 1.226 0.628 RESID 43 (C): 3.685 1.136 0.777 -6.826 8.878 1.227 RESID 44 (G): 5.619 ----- ----- 1.635 ----- 1.774 RESID 45 (P): ----- 0.168 -1.013 0.350 -0.444 ----- RESID 46 (K): -1.691 -0.011 -1.299 0.427 0.812 -0.019 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 42 Average Difference: 0.365 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 50 Average Difference: -0.130 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.544 ppm Count: 42 Average Difference: 1.003 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.723 ppm Count: 45 Average Difference: 0.286 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 6.528 ppm Count: 40 Average Difference: -2.543 +/- 6.089 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 42 Average Difference: -0.164 +/- 0.524 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.753 -1.729 RESID 2 (K): HA 4.529 4.529 4.424 0.105 RESID 2 (K): C 175.284 175.284 175.493 -0.209 RESID 2 (K): CA 56.758 56.758 56.481 0.277 RESID 2 (K): CB 33.354 33.354 34.015 -0.661 RESID 2 (K): H 8.776 8.776 8.230 0.546 RESID 3 (E): N 122.436 122.436 122.420 0.016 RESID 3 (E): HA 4.604 4.604 4.630 -0.026 RESID 3 (E): C 174.367 174.367 176.166 -1.799 RESID 3 (E): CA 55.921 55.921 55.820 0.101 RESID 3 (E): CB 29.309 29.309 29.309 0.000 RESID 3 (E): H 8.583 8.583 8.630 -0.047 RESID 4 (C): N 117.664 117.664 120.798 -3.134 RESID 4 (C): HA 4.986 4.986 4.847 0.139 RESID 4 (C): C 172.658 172.658 174.758 -2.100 RESID 4 (C): CA 54.150 54.150 57.003 -2.853 RESID 4 (C): CB 42.390 42.390 29.090 13.300 RESID 4 (C): H 8.165 8.165 8.497 -0.332 RESID 5 (M): N 118.071 118.071 119.736 -1.665 RESID 5 (M): HA 4.863 4.863 4.853 0.010 RESID 5 (M): C 175.055 175.055 175.950 -0.895 RESID 5 (M): CA 55.789 55.789 54.462 1.327 RESID 5 (M): CB 34.599 34.599 35.187 -0.588 RESID 5 (M): H 9.075 9.075 8.707 0.368 RESID 6 (T): N 116.953 116.953 113.352 3.601 RESID 6 (T): HA 4.224 4.224 4.495 -0.271 RESID 6 (T): C 174.188 174.188 174.056 0.132 RESID 6 (T): CA 61.777 61.777 60.392 1.385 RESID 6 (T): CB 70.305 70.305 69.703 0.602 RESID 6 (T): H 8.492 8.492 8.445 0.047 RESID 7 (D): N 123.270 123.270 117.620 5.650 RESID 7 (D): HA 4.096 4.096 4.187 -0.091 RESID 7 (D): C 175.284 175.284 176.926 -1.642 RESID 7 (D): CA 55.824 55.824 54.501 1.323 RESID 7 (D): CB 39.211 39.211 40.897 -1.686 RESID 7 (D): H 8.643 8.643 8.367 0.276 RESID 8 (G): N 111.423 111.423 109.822 1.601 RESID 8 (G): C 173.117 173.117 174.559 -1.442 RESID 8 (G): CA 45.100 45.100 44.959 0.141 RESID 8 (G): H 9.329 9.329 8.419 0.910 RESID 9 (T): N 116.646 116.646 119.612 -2.966 RESID 9 (T): HA 4.320 4.320 4.489 -0.169 RESID 9 (T): C 172.913 172.913 174.457 -1.544 RESID 9 (T): CA 63.312 63.312 62.278 1.034 RESID 9 (T): CB 70.010 70.010 69.562 0.448 RESID 9 (T): H 7.695 7.695 7.505 0.190 RESID 10 (V): N 127.413 127.413 127.311 0.102 RESID 10 (V): HA 4.224 4.224 3.638 0.586 RESID 10 (V): C 173.194 173.194 175.979 -2.785 RESID 10 (V): CA 64.459 64.459 64.586 -0.127 RESID 10 (V): CB 32.025 32.025 31.571 0.454 RESID 10 (V): H 8.605 8.605 8.621 -0.016 RESID 11 (C): N 120.712 120.712 122.776 -2.064 RESID 11 (C): HA 4.984 4.984 4.936 0.048 RESID 11 (C): C 169.701 169.701 172.527 -2.826 RESID 11 (C): CA 53.788 53.788 56.532 -2.744 RESID 11 (C): CB 49.168 49.168 30.883 18.285 RESID 11 (C): H 7.743 7.743 7.988 -0.245 RESID 12 (Y): N 117.867 117.867 119.493 -1.626 RESID 12 (Y): HA 4.967 4.967 4.849 0.118 RESID 12 (Y): C 175.577 175.577 176.460 -0.883 RESID 12 (Y): CA 56.738 56.738 56.911 -0.173 RESID 12 (Y): CB 40.474 40.474 42.121 -1.647 RESID 12 (Y): H 8.324 8.324 8.260 0.064 RESID 13 (I): N 122.840 122.840 123.878 -1.038 RESID 13 (I): HA 4.075 4.075 3.948 0.127 RESID 13 (I): C 175.629 175.629 176.585 -0.956 RESID 13 (I): CA 62.842 62.842 62.879 -0.037 RESID 13 (I): CB 38.172 38.172 37.697 0.475 RESID 13 (I): H 8.502 8.502 8.839 -0.337 RESID 14 (H): N 117.156 117.156 118.596 -1.440 RESID 14 (H): HA 4.898 4.898 4.765 0.133 RESID 14 (H): C 173.219 173.219 174.561 -1.342 RESID 14 (H): CA 55.863 55.863 56.003 -0.140 RESID 14 (H): CB 28.348 28.348 29.253 -0.905 RESID 14 (H): H 8.437 8.437 8.334 0.103 RESID 15 (N): N 117.243 117.243 118.075 -0.832 RESID 15 (N): HA 4.937 4.937 4.790 0.147 RESID 15 (N): C 174.010 174.010 174.070 -0.060 RESID 15 (N): CA 53.123 53.123 53.127 -0.004 RESID 15 (N): CB 39.746 39.746 39.640 0.106 RESID 15 (N): H 7.934 7.934 7.710 0.224 RESID 16 (H): N 118.072 118.072 117.957 0.115 RESID 16 (H): HA 4.635 4.635 4.163 0.472 RESID 16 (H): C 173.449 173.449 173.782 -0.333 RESID 16 (H): CA 56.640 56.640 57.483 -0.843 RESID 16 (H): CB 28.451 28.451 28.218 0.234 RESID 16 (H): H 8.402 8.402 8.458 -0.056 RESID 17 (N): N 120.144 120.144 117.289 2.855 RESID 17 (N): HA 4.915 4.915 4.752 0.163 RESID 17 (N): C 173.857 173.857 174.336 -0.479 RESID 17 (N): CA 53.517 53.517 53.959 -0.442 RESID 17 (N): CB 39.155 39.155 39.482 -0.327 RESID 17 (N): H 8.567 8.567 7.869 0.698 RESID 18 (D): N 121.570 121.570 125.100 -3.530 RESID 18 (D): HA 5.082 5.082 4.835 0.247 RESID 18 (D): C 175.565 175.565 174.061 1.504 RESID 18 (D): CA 53.337 53.337 53.114 0.223 RESID 18 (D): CB 40.035 40.035 41.696 -1.661 RESID 18 (D): H 8.623 8.623 8.557 0.066 RESID 19 (C): N 119.788 119.788 121.174 -1.386 RESID 19 (C): HA 4.872 4.872 4.697 0.175 RESID 19 (C): C 174.188 174.188 175.460 -1.272 RESID 19 (C): CA 55.126 55.126 58.438 -3.312 RESID 19 (C): CB 36.169 36.169 29.151 7.018 RESID 19 (C): H 8.370 8.370 8.660 -0.290 RESID 20 (C): N 123.247 123.247 122.929 0.318 RESID 20 (C): HA 4.608 4.608 4.233 0.375 RESID 20 (C): C 175.514 175.514 175.457 0.057 RESID 20 (C): CA 57.344 57.344 61.450 -4.106 RESID 20 (C): CB 39.211 39.211 27.566 11.645 RESID 20 (C): H 9.556 9.556 8.863 0.693 RESID 21 (G): N 109.083 109.083 105.236 3.847 RESID 21 (G): C 171.945 171.945 173.080 -1.135 RESID 21 (G): CA 45.117 45.117 43.932 1.185 RESID 21 (G): H 8.968 8.968 7.879 1.089 RESID 22 (S): N 121.727 121.727 114.797 6.930 RESID 22 (S): HA 4.798 4.798 4.693 0.105 RESID 22 (S): C 170.670 170.670 174.689 -4.019 RESID 22 (S): CA 57.668 57.668 57.732 -0.064 RESID 22 (S): CB 66.662 66.662 64.484 2.178 RESID 22 (S): H 9.116 9.116 8.116 1.000 RESID 23 (C): N 123.558 123.558 124.257 -0.699 RESID 23 (C): HA 4.946 4.946 4.669 0.277 RESID 23 (C): C 171.894 171.894 175.457 -3.563 RESID 23 (C): CA 55.865 55.865 59.652 -3.787 RESID 23 (C): CB 39.214 39.214 26.758 12.456 RESID 23 (C): H 8.848 8.848 8.869 -0.021 RESID 24 (L): N 131.578 131.578 127.587 3.991 RESID 24 (L): HA 4.746 4.746 4.645 0.101 RESID 24 (L): C 175.871 175.871 175.985 -0.114 RESID 24 (L): CA 54.601 54.601 53.835 0.766 RESID 24 (L): CB 43.222 43.222 43.788 -0.567 RESID 24 (L): H 8.582 8.582 8.623 -0.041 RESID 25 (C): N 122.657 122.657 124.888 -2.231 RESID 25 (C): HA 5.332 5.332 4.642 0.690 RESID 25 (C): C 173.806 173.806 175.031 -1.225 RESID 25 (C): CA 54.567 54.567 58.304 -3.737 RESID 25 (C): CB 45.295 45.295 26.608 18.687 RESID 25 (C): H 8.832 8.832 8.942 -0.110 RESID 26 (S): N 117.664 117.664 119.547 -1.883 RESID 26 (S): HA 4.648 4.648 4.572 0.076 RESID 26 (S): C 173.194 173.194 173.867 -0.673 RESID 26 (S): CA 58.458 58.458 58.145 0.313 RESID 26 (S): CB 64.218 64.218 63.884 0.334 RESID 26 (S): H 8.550 8.550 8.509 0.041 RESID 27 (N): N 120.609 120.609 125.770 -5.161 RESID 27 (N): HA 4.954 4.954 4.966 -0.012 RESID 27 (N): C 174.341 174.341 175.877 -1.536 RESID 27 (N): CA 53.498 53.498 52.087 1.411 RESID 27 (N): CB 39.401 39.401 39.328 0.073 RESID 27 (N): H 8.663 8.663 8.741 -0.078 RESID 28 (G): N 109.128 109.128 109.906 -0.778 RESID 28 (G): CA 45.293 45.293 44.277 1.016 RESID 28 (G): H 8.232 8.232 7.611 0.621 RESID 29 (P): HA 4.573 4.573 4.414 0.159 RESID 29 (P): C 176.100 176.100 176.194 -0.094 RESID 29 (P): CA 63.446 63.446 63.165 0.281 RESID 29 (P): CB 32.141 32.141 32.162 -0.021 RESID 30 (I): N 120.101 120.101 117.358 2.743 RESID 30 (I): HA 4.258 4.258 4.559 -0.301 RESID 30 (I): C 174.928 174.928 175.404 -0.476 RESID 30 (I): CA 61.164 61.164 60.320 0.844 RESID 30 (I): CB 39.008 39.008 38.008 1.000 RESID 30 (I): H 8.059 8.059 8.071 -0.012 RESID 31 (A): N 127.003 127.003 130.896 -3.893 RESID 31 (A): HA 4.432 4.432 4.356 0.076 RESID 31 (A): C 176.355 176.355 177.818 -1.463 RESID 31 (A): CA 52.896 52.896 53.259 -0.363 RESID 31 (A): CB 19.465 19.465 19.724 -0.260 RESID 31 (A): H 8.303 8.303 8.798 -0.495 RESID 32 (R): N 118.980 118.980 118.246 0.734 RESID 32 (R): HA 4.479 4.479 4.787 -0.308 RESID 32 (R): CA 53.593 53.593 53.276 0.316 RESID 32 (R): CB 30.351 30.351 29.986 0.365 RESID 32 (R): H 7.910 7.910 8.332 -0.422 RESID 33 (P): HA 4.389 4.389 4.813 -0.424 RESID 33 (P): C 175.947 175.947 176.447 -0.500 RESID 33 (P): CA 64.559 64.559 64.108 0.451 RESID 33 (P): CB 31.935 31.935 31.998 -0.063 RESID 34 (W): N 116.547 116.547 118.034 -1.487 RESID 34 (W): HA 4.770 4.770 4.515 0.255 RESID 34 (W): C 175.488 175.488 177.696 -2.208 RESID 34 (W): CA 57.887 57.887 58.896 -1.009 RESID 34 (W): CB 28.588 28.588 29.343 -0.755 RESID 34 (W): H 7.479 7.479 8.315 -0.836 RESID 35 (E): N 120.618 120.618 116.662 3.956 RESID 35 (E): HA 4.382 4.382 4.538 -0.156 RESID 35 (E): C 174.902 174.902 177.362 -2.460 RESID 35 (E): CA 56.567 56.567 56.732 -0.165 RESID 35 (E): CB 29.320 29.320 31.118 -1.798 RESID 35 (E): H 7.817 7.817 7.798 0.019 RESID 36 (M): N 119.553 119.553 122.283 -2.730 RESID 36 (M): HA 4.535 4.535 4.692 -0.157 RESID 36 (M): C 175.182 175.182 174.501 0.681 RESID 36 (M): CA 56.026 56.026 54.549 1.477 RESID 36 (M): CB 33.032 33.032 33.273 -0.241 RESID 36 (M): H 8.132 8.132 8.488 -0.356 RESID 37 (M): N 120.609 120.609 123.451 -2.842 RESID 37 (M): HA 4.629 4.629 4.594 0.035 RESID 37 (M): C 175.081 175.081 176.163 -1.082 RESID 37 (M): CA 56.043 56.043 54.609 1.434 RESID 37 (M): CB 33.041 33.041 32.410 0.631 RESID 37 (M): H 8.289 8.289 8.650 -0.361 RESID 38 (V): N 119.594 119.594 123.088 -3.494 RESID 38 (V): HA 4.338 4.338 4.301 0.036 RESID 38 (V): C 175.335 175.335 175.312 0.023 RESID 38 (V): CA 62.647 62.647 61.209 1.438 RESID 38 (V): CB 32.887 32.887 31.415 1.472 RESID 38 (V): H 8.054 8.054 7.942 0.112 RESID 39 (G): N 111.351 111.351 108.365 2.986 RESID 39 (G): C 172.429 172.429 175.092 -2.663 RESID 39 (G): CA 45.473 45.473 44.547 0.926 RESID 39 (G): H 8.329 8.329 8.383 -0.054 RESID 40 (N): N 118.075 118.075 118.844 -0.769 RESID 40 (N): HA 4.945 4.945 4.512 0.433 RESID 40 (N): C 173.984 173.984 174.183 -0.199 RESID 40 (N): CA 53.754 53.754 54.115 -0.361 RESID 40 (N): CB 39.972 39.972 39.313 0.659 RESID 40 (N): H 8.359 8.359 8.038 0.321 RESID 41 (C): N 120.609 120.609 117.411 3.198 RESID 41 (C): HA 5.538 5.538 4.707 0.831 RESID 41 (C): C 172.689 172.689 173.985 -1.296 RESID 41 (C): CA 56.317 56.317 58.444 -2.127 RESID 41 (C): CB 48.409 48.409 29.090 19.320 RESID 41 (C): H 8.653 8.653 8.577 0.076 RESID 42 (M): N 120.998 120.998 120.602 0.396 RESID 42 (M): HA 5.164 5.164 4.798 0.366 RESID 42 (M): C 175.208 175.208 175.450 -0.242 RESID 42 (M): CA 54.853 54.853 53.326 1.527 RESID 42 (M): CB 37.960 37.960 37.211 0.749 RESID 42 (M): H 8.967 8.967 8.357 0.610 RESID 43 (C): N 122.297 122.297 119.037 3.260 RESID 43 (C): HA 5.505 5.505 4.384 1.121 RESID 43 (C): C 175.820 175.820 175.006 0.814 RESID 43 (C): CA 53.494 53.494 60.243 -6.749 RESID 43 (C): CB 35.707 35.707 26.934 8.773 RESID 43 (C): H 9.478 9.478 8.335 1.143 RESID 44 (G): N 114.932 114.932 109.116 5.816 RESID 44 (G): CA 45.625 45.625 43.810 1.815 RESID 44 (G): H 9.712 9.712 7.785 1.927 RESID 45 (P): HA 4.616 4.616 4.554 0.062 RESID 45 (P): C 175.386 175.386 176.152 -0.766 RESID 45 (P): CA 62.940 62.940 62.739 0.201 RESID 45 (P): CB 32.225 32.225 32.795 -0.570 RESID 46 (K): N 121.021 121.021 122.078 -1.057 RESID 46 (K): HA 4.278 4.278 4.400 -0.122 RESID 46 (K): C 174.902 174.902 176.420 -1.518 RESID 46 (K): CA 56.807 56.807 56.331 0.476 RESID 46 (K): CB 33.533 33.533 33.129 0.404 RESID 46 (K): H 8.421 8.421 8.439 -0.018 N HA C CA CB H RESID 3 (E): 0.016 -0.026 -1.799 0.101 0.000 -0.047 RESID 4 (C): -3.134 0.139 -2.100 -2.853 13.300 -0.332 RESID 5 (M): -1.665 0.010 -0.895 1.327 -0.588 0.368 RESID 6 (T): 3.601 -0.271 0.132 1.385 0.602 0.047 RESID 7 (D): 5.650 -0.091 -1.642 1.323 -1.686 0.276 RESID 8 (G): 1.601 ----- -1.442 0.141 ----- 0.910 RESID 9 (T): -2.966 -0.169 -1.544 1.034 0.448 0.190 RESID 10 (V): 0.102 0.586 -2.785 -0.127 0.454 -0.016 RESID 11 (C): -2.064 0.048 -2.826 -2.744 18.285 -0.245 RESID 12 (Y): -1.626 0.118 -0.883 -0.173 -1.647 0.064 RESID 13 (I): -1.038 0.127 -0.956 -0.037 0.475 -0.337 RESID 14 (H): -1.440 0.133 -1.342 -0.140 -0.905 0.103 RESID 15 (N): -0.832 0.147 -0.060 -0.004 0.106 0.224 RESID 16 (H): 0.115 0.472 -0.333 -0.843 0.234 -0.056 RESID 17 (N): 2.855 0.163 -0.479 -0.442 -0.327 0.698 RESID 18 (D): -3.530 0.247 1.504 0.223 -1.661 0.066 RESID 19 (C): -1.386 0.175 -1.272 -3.312 7.018 -0.290 RESID 20 (C): 0.318 0.375 0.057 -4.106 11.645 0.693 RESID 21 (G): 3.847 ----- -1.135 1.185 ----- 1.089 RESID 22 (S): 6.930 0.105 -4.019 -0.064 2.178 1.000 RESID 23 (C): -0.699 0.277 -3.563 -3.787 12.456 -0.021 RESID 24 (L): 3.991 0.101 -0.114 0.766 -0.567 -0.041 RESID 25 (C): -2.231 0.690 -1.225 -3.737 18.687 -0.110 RESID 26 (S): -1.883 0.076 -0.673 0.313 0.334 0.041 RESID 27 (N): -5.161 -0.012 -1.536 1.411 0.073 -0.078 RESID 28 (G): -0.778 ----- ----- 1.016 ----- 0.621 RESID 29 (P): ----- 0.159 -0.094 0.281 -0.021 ----- RESID 30 (I): 2.743 -0.301 -0.476 0.844 1.000 -0.012 RESID 31 (A): -3.893 0.076 -1.463 -0.363 -0.260 -0.495 RESID 32 (R): 0.734 -0.308 ----- 0.316 0.365 -0.422 RESID 33 (P): ----- -0.424 -0.500 0.451 -0.063 ----- RESID 34 (W): -1.487 0.255 -2.208 -1.009 -0.755 -0.836 RESID 35 (E): 3.956 -0.156 -2.460 -0.165 -1.798 0.019 RESID 36 (M): -2.730 -0.157 0.681 1.477 -0.241 -0.356 RESID 37 (M): -2.842 0.035 -1.082 1.434 0.631 -0.361 RESID 38 (V): -3.494 0.036 0.023 1.438 1.472 0.112 RESID 39 (G): 2.986 ----- -2.663 0.926 ----- -0.054 RESID 40 (N): -0.769 0.433 -0.199 -0.361 0.659 0.321 RESID 41 (C): 3.198 0.831 -1.296 -2.127 19.320 0.076 RESID 42 (M): 0.396 0.366 -0.242 1.527 0.749 0.610 RESID 43 (C): 3.260 1.121 0.814 -6.749 8.773 1.143 RESID 44 (G): 5.816 ----- ----- 1.815 ----- 1.927 RESID 45 (P): ----- 0.062 -0.766 0.201 -0.570 ----- RESID 46 (K): -1.057 -0.122 -1.518 0.476 0.404 -0.018 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 42 Average Difference: -0.088 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 50 Average Difference: -0.146 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 42 Average Difference: 1.062 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.826 ppm Count: 45 Average Difference: 0.255 +/- 1.829 ppm DATA CS_STAT_INFO CB RMS: 6.473 ppm Count: 40 Average Difference: -2.698 +/- 5.959 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 42 Average Difference: -0.167 +/- 0.520 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 125.329 -3.305 RESID 2 (K): HA 4.529 4.529 4.598 -0.069 RESID 2 (K): C 175.284 175.284 175.639 -0.355 RESID 2 (K): CA 56.758 56.758 55.168 1.590 RESID 2 (K): CB 33.354 33.354 33.753 -0.399 RESID 2 (K): H 8.776 8.776 8.678 0.098 RESID 3 (E): N 122.436 122.436 122.170 0.266 RESID 3 (E): HA 4.604 4.604 4.310 0.294 RESID 3 (E): C 174.367 174.367 176.019 -1.652 RESID 3 (E): CA 55.921 55.921 56.813 -0.892 RESID 3 (E): CB 29.309 29.309 28.368 0.941 RESID 3 (E): H 8.583 8.583 8.478 0.105 RESID 4 (C): N 117.664 117.664 118.705 -1.041 RESID 4 (C): HA 4.986 4.986 4.960 0.026 RESID 4 (C): C 172.658 172.658 173.762 -1.104 RESID 4 (C): CA 54.150 54.150 56.370 -2.220 RESID 4 (C): CB 42.390 42.390 31.051 11.339 RESID 4 (C): H 8.165 8.165 8.586 -0.421 RESID 5 (M): N 118.071 118.071 120.083 -2.012 RESID 5 (M): HA 4.863 4.863 4.905 -0.042 RESID 5 (M): C 175.055 175.055 176.035 -0.980 RESID 5 (M): CA 55.789 55.789 54.395 1.394 RESID 5 (M): CB 34.599 34.599 35.095 -0.496 RESID 5 (M): H 9.075 9.075 8.719 0.356 RESID 6 (T): N 116.953 116.953 113.324 3.629 RESID 6 (T): HA 4.224 4.224 4.505 -0.281 RESID 6 (T): C 174.188 174.188 174.172 0.016 RESID 6 (T): CA 61.777 61.777 60.854 0.923 RESID 6 (T): CB 70.305 70.305 69.811 0.494 RESID 6 (T): H 8.492 8.492 8.451 0.041 RESID 7 (D): N 123.270 123.270 119.281 3.989 RESID 7 (D): HA 4.096 4.096 4.330 -0.234 RESID 7 (D): C 175.284 175.284 177.495 -2.211 RESID 7 (D): CA 55.824 55.824 55.297 0.527 RESID 7 (D): CB 39.211 39.211 40.611 -1.400 RESID 7 (D): H 8.643 8.643 8.469 0.174 RESID 8 (G): N 111.423 111.423 110.741 0.682 RESID 8 (G): C 173.117 173.117 174.603 -1.486 RESID 8 (G): CA 45.100 45.100 45.112 -0.013 RESID 8 (G): H 9.329 9.329 8.361 0.968 RESID 9 (T): N 116.646 116.646 119.607 -2.961 RESID 9 (T): HA 4.320 4.320 4.521 -0.201 RESID 9 (T): C 172.913 172.913 174.502 -1.589 RESID 9 (T): CA 63.312 63.312 62.306 1.006 RESID 9 (T): CB 70.010 70.010 69.575 0.435 RESID 9 (T): H 7.695 7.695 7.431 0.264 RESID 10 (V): N 127.413 127.413 126.625 0.788 RESID 10 (V): HA 4.224 4.224 3.626 0.598 RESID 10 (V): C 173.194 173.194 175.997 -2.803 RESID 10 (V): CA 64.459 64.459 64.481 -0.022 RESID 10 (V): CB 32.025 32.025 31.496 0.529 RESID 10 (V): H 8.605 8.605 8.593 0.012 RESID 11 (C): N 120.712 120.712 122.956 -2.244 RESID 11 (C): HA 4.984 4.984 4.883 0.101 RESID 11 (C): C 169.701 169.701 172.582 -2.881 RESID 11 (C): CA 53.788 53.788 56.893 -3.105 RESID 11 (C): CB 49.168 49.168 30.834 18.334 RESID 11 (C): H 7.743 7.743 8.003 -0.260 RESID 12 (Y): N 117.867 117.867 118.270 -0.403 RESID 12 (Y): HA 4.967 4.967 4.872 0.095 RESID 12 (Y): C 175.577 175.577 176.286 -0.709 RESID 12 (Y): CA 56.738 56.738 57.618 -0.880 RESID 12 (Y): CB 40.474 40.474 42.271 -1.797 RESID 12 (Y): H 8.324 8.324 8.118 0.206 RESID 13 (I): N 122.840 122.840 123.447 -0.607 RESID 13 (I): HA 4.075 4.075 3.988 0.087 RESID 13 (I): C 175.629 175.629 176.656 -1.027 RESID 13 (I): CA 62.842 62.842 63.146 -0.304 RESID 13 (I): CB 38.172 38.172 38.324 -0.152 RESID 13 (I): H 8.502 8.502 8.774 -0.272 RESID 14 (H): N 117.156 117.156 116.731 0.425 RESID 14 (H): HA 4.898 4.898 4.586 0.312 RESID 14 (H): C 173.219 173.219 174.294 -1.075 RESID 14 (H): CA 55.863 55.863 55.813 0.049 RESID 14 (H): CB 28.348 28.348 29.399 -1.051 RESID 14 (H): H 8.437 8.437 8.155 0.282 RESID 15 (N): N 117.243 117.243 117.414 -0.171 RESID 15 (N): HA 4.937 4.937 4.702 0.235 RESID 15 (N): C 174.010 174.010 174.283 -0.273 RESID 15 (N): CA 53.123 53.123 53.181 -0.058 RESID 15 (N): CB 39.746 39.746 39.699 0.047 RESID 15 (N): H 7.934 7.934 7.569 0.365 RESID 16 (H): N 118.072 118.072 115.018 3.054 RESID 16 (H): HA 4.635 4.635 4.127 0.508 RESID 16 (H): C 173.449 173.449 173.926 -0.477 RESID 16 (H): CA 56.640 56.640 57.359 -0.720 RESID 16 (H): CB 28.451 28.451 27.509 0.942 RESID 16 (H): H 8.402 8.402 8.216 0.186 RESID 17 (N): N 120.144 120.144 118.200 1.944 RESID 17 (N): HA 4.915 4.915 4.779 0.136 RESID 17 (N): C 173.857 173.857 174.508 -0.651 RESID 17 (N): CA 53.517 53.517 53.834 -0.317 RESID 17 (N): CB 39.155 39.155 39.575 -0.420 RESID 17 (N): H 8.567 8.567 7.824 0.743 RESID 18 (D): N 121.570 121.570 125.375 -3.805 RESID 18 (D): HA 5.082 5.082 4.961 0.121 RESID 18 (D): C 175.565 175.565 174.348 1.217 RESID 18 (D): CA 53.337 53.337 53.595 -0.258 RESID 18 (D): CB 40.035 40.035 41.451 -1.416 RESID 18 (D): H 8.623 8.623 8.682 -0.059 RESID 19 (C): N 119.788 119.788 120.485 -0.697 RESID 19 (C): HA 4.872 4.872 4.732 0.140 RESID 19 (C): C 174.188 174.188 175.534 -1.346 RESID 19 (C): CA 55.126 55.126 58.613 -3.487 RESID 19 (C): CB 36.169 36.169 29.265 6.904 RESID 19 (C): H 8.370 8.370 8.675 -0.305 RESID 20 (C): N 123.247 123.247 124.271 -1.024 RESID 20 (C): HA 4.608 4.608 4.314 0.294 RESID 20 (C): C 175.514 175.514 175.345 0.169 RESID 20 (C): CA 57.344 57.344 60.506 -3.162 RESID 20 (C): CB 39.211 39.211 27.363 11.848 RESID 20 (C): H 9.556 9.556 9.072 0.484 RESID 21 (G): N 109.083 109.083 106.233 2.850 RESID 21 (G): C 171.945 171.945 172.919 -0.974 RESID 21 (G): CA 45.117 45.117 43.613 1.504 RESID 21 (G): H 8.968 8.968 7.901 1.067 RESID 22 (S): N 121.727 121.727 114.794 6.933 RESID 22 (S): HA 4.798 4.798 4.639 0.159 RESID 22 (S): C 170.670 170.670 174.532 -3.862 RESID 22 (S): CA 57.668 57.668 57.413 0.255 RESID 22 (S): CB 66.662 66.662 64.496 2.166 RESID 22 (S): H 9.116 9.116 8.130 0.986 RESID 23 (C): N 123.558 123.558 124.420 -0.862 RESID 23 (C): HA 4.946 4.946 4.680 0.266 RESID 23 (C): C 171.894 171.894 175.263 -3.369 RESID 23 (C): CA 55.865 55.865 59.585 -3.720 RESID 23 (C): CB 39.214 39.214 26.674 12.540 RESID 23 (C): H 8.848 8.848 8.869 -0.021 RESID 24 (L): N 131.578 131.578 127.297 4.281 RESID 24 (L): HA 4.746 4.746 4.661 0.085 RESID 24 (L): C 175.871 175.871 175.947 -0.076 RESID 24 (L): CA 54.601 54.601 53.804 0.797 RESID 24 (L): CB 43.222 43.222 44.456 -1.234 RESID 24 (L): H 8.582 8.582 8.653 -0.071 RESID 25 (C): N 122.657 122.657 124.873 -2.216 RESID 25 (C): HA 5.332 5.332 4.623 0.709 RESID 25 (C): C 173.806 173.806 175.169 -1.363 RESID 25 (C): CA 54.567 54.567 58.277 -3.710 RESID 25 (C): CB 45.295 45.295 26.485 18.810 RESID 25 (C): H 8.832 8.832 8.911 -0.079 RESID 26 (S): N 117.664 117.664 119.713 -2.049 RESID 26 (S): HA 4.648 4.648 4.588 0.060 RESID 26 (S): C 173.194 173.194 174.470 -1.276 RESID 26 (S): CA 58.458 58.458 58.277 0.181 RESID 26 (S): CB 64.218 64.218 63.674 0.544 RESID 26 (S): H 8.550 8.550 8.434 0.116 RESID 27 (N): N 120.609 120.609 124.835 -4.226 RESID 27 (N): HA 4.954 4.954 4.878 0.076 RESID 27 (N): C 174.341 174.341 175.704 -1.363 RESID 27 (N): CA 53.498 53.498 51.808 1.690 RESID 27 (N): CB 39.401 39.401 39.013 0.388 RESID 27 (N): H 8.663 8.663 8.630 0.033 RESID 28 (G): N 109.128 109.128 110.399 -1.271 RESID 28 (G): CA 45.293 45.293 44.248 1.044 RESID 28 (G): H 8.232 8.232 7.718 0.514 RESID 29 (P): HA 4.573 4.573 4.415 0.158 RESID 29 (P): C 176.100 176.100 176.111 -0.011 RESID 29 (P): CA 63.446 63.446 63.133 0.313 RESID 29 (P): CB 32.141 32.141 32.228 -0.087 RESID 30 (I): N 120.101 120.101 116.803 3.298 RESID 30 (I): HA 4.258 4.258 4.540 -0.282 RESID 30 (I): C 174.928 174.928 175.209 -0.281 RESID 30 (I): CA 61.164 61.164 60.437 0.727 RESID 30 (I): CB 39.008 39.008 38.972 0.036 RESID 30 (I): H 8.059 8.059 8.013 0.046 RESID 31 (A): N 127.003 127.003 130.565 -3.562 RESID 31 (A): HA 4.432 4.432 4.436 -0.004 RESID 31 (A): C 176.355 176.355 177.601 -1.246 RESID 31 (A): CA 52.896 52.896 52.806 0.090 RESID 31 (A): CB 19.465 19.465 20.037 -0.572 RESID 31 (A): H 8.303 8.303 8.750 -0.447 RESID 32 (R): N 118.980 118.980 119.049 -0.069 RESID 32 (R): HA 4.479 4.479 4.832 -0.353 RESID 32 (R): CA 53.593 53.593 53.153 0.440 RESID 32 (R): CB 30.351 30.351 29.704 0.647 RESID 32 (R): H 7.910 7.910 8.319 -0.409 RESID 33 (P): HA 4.389 4.389 4.845 -0.456 RESID 33 (P): C 175.947 175.947 176.675 -0.728 RESID 33 (P): CA 64.559 64.559 64.245 0.314 RESID 33 (P): CB 31.935 31.935 31.972 -0.037 RESID 34 (W): N 116.547 116.547 118.873 -2.326 RESID 34 (W): HA 4.770 4.770 4.653 0.117 RESID 34 (W): C 175.488 175.488 177.621 -2.133 RESID 34 (W): CA 57.887 57.887 58.372 -0.485 RESID 34 (W): CB 28.588 28.588 29.534 -0.946 RESID 34 (W): H 7.479 7.479 8.381 -0.902 RESID 35 (E): N 120.618 120.618 118.599 2.019 RESID 35 (E): HA 4.382 4.382 4.473 -0.091 RESID 35 (E): C 174.902 174.902 176.881 -1.979 RESID 35 (E): CA 56.567 56.567 57.044 -0.477 RESID 35 (E): CB 29.320 29.320 31.221 -1.901 RESID 35 (E): H 7.817 7.817 7.931 -0.114 RESID 36 (M): N 119.553 119.553 117.738 1.815 RESID 36 (M): HA 4.535 4.535 4.789 -0.254 RESID 36 (M): C 175.182 175.182 174.719 0.463 RESID 36 (M): CA 56.026 56.026 54.874 1.152 RESID 36 (M): CB 33.032 33.032 34.848 -1.816 RESID 36 (M): H 8.132 8.132 7.873 0.259 RESID 37 (M): N 120.609 120.609 124.916 -4.307 RESID 37 (M): HA 4.629 4.629 4.605 0.024 RESID 37 (M): C 175.081 175.081 176.266 -1.185 RESID 37 (M): CA 56.043 56.043 55.739 0.304 RESID 37 (M): CB 33.041 33.041 32.599 0.442 RESID 37 (M): H 8.289 8.289 8.711 -0.422 RESID 38 (V): N 119.594 119.594 120.093 -0.499 RESID 38 (V): HA 4.338 4.338 4.402 -0.064 RESID 38 (V): C 175.335 175.335 175.387 -0.052 RESID 38 (V): CA 62.647 62.647 60.936 1.711 RESID 38 (V): CB 32.887 32.887 31.648 1.238 RESID 38 (V): H 8.054 8.054 7.870 0.184 RESID 39 (G): N 111.351 111.351 108.066 3.285 RESID 39 (G): C 172.429 172.429 173.977 -1.548 RESID 39 (G): CA 45.473 45.473 44.224 1.249 RESID 39 (G): H 8.329 8.329 8.237 0.092 RESID 40 (N): N 118.075 118.075 117.537 0.538 RESID 40 (N): HA 4.945 4.945 4.830 0.115 RESID 40 (N): C 173.984 173.984 174.058 -0.074 RESID 40 (N): CA 53.754 53.754 51.263 2.491 RESID 40 (N): CB 39.972 39.972 39.688 0.284 RESID 40 (N): H 8.359 8.359 7.693 0.666 RESID 41 (C): N 120.609 120.609 119.190 1.419 RESID 41 (C): HA 5.538 5.538 4.844 0.694 RESID 41 (C): C 172.689 172.689 173.992 -1.303 RESID 41 (C): CA 56.317 56.317 58.234 -1.917 RESID 41 (C): CB 48.409 48.409 29.091 19.318 RESID 41 (C): H 8.653 8.653 8.580 0.073 RESID 42 (M): N 120.998 120.998 120.584 0.414 RESID 42 (M): HA 5.164 5.164 4.729 0.435 RESID 42 (M): C 175.208 175.208 174.777 0.431 RESID 42 (M): CA 54.853 54.853 54.505 0.348 RESID 42 (M): CB 37.960 37.960 37.974 -0.014 RESID 42 (M): H 8.967 8.967 8.381 0.586 RESID 43 (C): N 122.297 122.297 118.302 3.995 RESID 43 (C): HA 5.505 5.505 4.382 1.123 RESID 43 (C): C 175.820 175.820 175.149 0.671 RESID 43 (C): CA 53.494 53.494 60.289 -6.795 RESID 43 (C): CB 35.707 35.707 26.872 8.835 RESID 43 (C): H 9.478 9.478 8.270 1.208 RESID 44 (G): N 114.932 114.932 108.626 6.306 RESID 44 (G): CA 45.625 45.625 43.821 1.804 RESID 44 (G): H 9.712 9.712 7.729 1.983 RESID 45 (P): HA 4.616 4.616 4.450 0.166 RESID 45 (P): C 175.386 175.386 176.405 -1.019 RESID 45 (P): CA 62.940 62.940 62.644 0.296 RESID 45 (P): CB 32.225 32.225 32.783 -0.558 RESID 46 (K): N 121.021 121.021 123.164 -2.143 RESID 46 (K): HA 4.278 4.278 4.252 0.026 RESID 46 (K): C 174.902 174.902 176.391 -1.489 RESID 46 (K): CA 56.807 56.807 56.346 0.461 RESID 46 (K): CB 33.533 33.533 32.594 0.939 RESID 46 (K): H 8.421 8.421 8.465 -0.044 N HA C CA CB H RESID 3 (E): 0.266 0.294 -1.652 -0.892 0.941 0.105 RESID 4 (C): -1.041 0.026 -1.104 -2.220 11.339 -0.421 RESID 5 (M): -2.012 -0.042 -0.980 1.394 -0.496 0.356 RESID 6 (T): 3.629 -0.281 0.016 0.923 0.494 0.041 RESID 7 (D): 3.989 -0.234 -2.211 0.527 -1.400 0.174 RESID 8 (G): 0.682 ----- -1.486 -0.013 ----- 0.968 RESID 9 (T): -2.961 -0.201 -1.589 1.006 0.435 0.264 RESID 10 (V): 0.788 0.598 -2.803 -0.022 0.529 0.012 RESID 11 (C): -2.244 0.101 -2.881 -3.105 18.334 -0.260 RESID 12 (Y): -0.403 0.095 -0.709 -0.880 -1.797 0.206 RESID 13 (I): -0.607 0.087 -1.027 -0.304 -0.152 -0.272 RESID 14 (H): 0.425 0.312 -1.075 0.049 -1.051 0.282 RESID 15 (N): -0.171 0.235 -0.273 -0.058 0.047 0.365 RESID 16 (H): 3.054 0.508 -0.477 -0.720 0.942 0.186 RESID 17 (N): 1.944 0.136 -0.651 -0.317 -0.420 0.743 RESID 18 (D): -3.805 0.121 1.217 -0.258 -1.416 -0.059 RESID 19 (C): -0.697 0.140 -1.346 -3.487 6.904 -0.305 RESID 20 (C): -1.024 0.294 0.169 -3.162 11.848 0.484 RESID 21 (G): 2.850 ----- -0.974 1.504 ----- 1.067 RESID 22 (S): 6.933 0.159 -3.862 0.255 2.166 0.986 RESID 23 (C): -0.862 0.266 -3.369 -3.720 12.540 -0.021 RESID 24 (L): 4.281 0.085 -0.076 0.797 -1.234 -0.071 RESID 25 (C): -2.216 0.709 -1.363 -3.710 18.810 -0.079 RESID 26 (S): -2.049 0.060 -1.276 0.181 0.544 0.116 RESID 27 (N): -4.226 0.076 -1.363 1.690 0.388 0.033 RESID 28 (G): -1.271 ----- ----- 1.044 ----- 0.514 RESID 29 (P): ----- 0.158 -0.011 0.313 -0.087 ----- RESID 30 (I): 3.298 -0.282 -0.281 0.727 0.036 0.046 RESID 31 (A): -3.562 -0.004 -1.246 0.090 -0.572 -0.447 RESID 32 (R): -0.069 -0.353 ----- 0.440 0.647 -0.409 RESID 33 (P): ----- -0.456 -0.728 0.314 -0.037 ----- RESID 34 (W): -2.326 0.117 -2.133 -0.485 -0.946 -0.902 RESID 35 (E): 2.019 -0.091 -1.979 -0.477 -1.901 -0.114 RESID 36 (M): 1.815 -0.254 0.463 1.152 -1.816 0.259 RESID 37 (M): -4.307 0.024 -1.185 0.304 0.442 -0.422 RESID 38 (V): -0.499 -0.064 -0.052 1.711 1.238 0.184 RESID 39 (G): 3.285 ----- -1.548 1.249 ----- 0.092 RESID 40 (N): 0.538 0.115 -0.074 2.491 0.284 0.666 RESID 41 (C): 1.419 0.694 -1.303 -1.917 19.318 0.073 RESID 42 (M): 0.414 0.435 0.431 0.348 -0.014 0.586 RESID 43 (C): 3.995 1.123 0.671 -6.795 8.835 1.208 RESID 44 (G): 6.306 ----- ----- 1.804 ----- 1.983 RESID 45 (P): ----- 0.166 -1.019 0.296 -0.558 ----- RESID 46 (K): -2.143 0.026 -1.489 0.461 0.939 -0.044 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 42 Average Difference: -0.241 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 50 Average Difference: -0.127 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.467 ppm Count: 42 Average Difference: 1.023 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.809 ppm Count: 45 Average Difference: 0.220 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 6.412 ppm Count: 40 Average Difference: -2.593 +/- 5.939 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 42 Average Difference: -0.197 +/- 0.521 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.564 -1.540 RESID 2 (K): HA 4.529 4.529 4.341 0.188 RESID 2 (K): C 175.284 175.284 176.481 -1.197 RESID 2 (K): CA 56.758 56.758 56.054 0.704 RESID 2 (K): CB 33.354 33.354 33.261 0.093 RESID 2 (K): H 8.776 8.776 8.118 0.658 RESID 3 (E): N 122.436 122.436 121.805 0.631 RESID 3 (E): HA 4.604 4.604 4.302 0.302 RESID 3 (E): C 174.367 174.367 176.555 -2.188 RESID 3 (E): CA 55.921 55.921 56.119 -0.198 RESID 3 (E): CB 29.309 29.309 28.459 0.850 RESID 3 (E): H 8.583 8.583 8.491 0.092 RESID 4 (C): N 117.664 117.664 121.706 -4.042 RESID 4 (C): HA 4.986 4.986 4.504 0.482 RESID 4 (C): C 172.658 172.658 175.085 -2.427 RESID 4 (C): CA 54.150 54.150 57.923 -3.773 RESID 4 (C): CB 42.390 42.390 28.897 13.493 RESID 4 (C): H 8.165 8.165 8.537 -0.372 RESID 5 (M): N 118.071 118.071 119.832 -1.761 RESID 5 (M): HA 4.863 4.863 4.854 0.009 RESID 5 (M): C 175.055 175.055 176.059 -1.004 RESID 5 (M): CA 55.789 55.789 54.418 1.371 RESID 5 (M): CB 34.599 34.599 35.101 -0.502 RESID 5 (M): H 9.075 9.075 8.676 0.399 RESID 6 (T): N 116.953 116.953 112.977 3.976 RESID 6 (T): HA 4.224 4.224 4.535 -0.311 RESID 6 (T): C 174.188 174.188 173.849 0.339 RESID 6 (T): CA 61.777 61.777 60.578 1.199 RESID 6 (T): CB 70.305 70.305 69.708 0.597 RESID 6 (T): H 8.492 8.492 8.384 0.108 RESID 7 (D): N 123.270 123.270 117.691 5.579 RESID 7 (D): HA 4.096 4.096 4.229 -0.133 RESID 7 (D): C 175.284 175.284 177.054 -1.770 RESID 7 (D): CA 55.824 55.824 54.288 1.536 RESID 7 (D): CB 39.211 39.211 40.510 -1.299 RESID 7 (D): H 8.643 8.643 8.268 0.375 RESID 8 (G): N 111.423 111.423 110.379 1.044 RESID 8 (G): C 173.117 173.117 174.787 -1.670 RESID 8 (G): CA 45.100 45.100 44.927 0.173 RESID 8 (G): H 9.329 9.329 8.306 1.023 RESID 9 (T): N 116.646 116.646 119.294 -2.648 RESID 9 (T): HA 4.320 4.320 4.460 -0.140 RESID 9 (T): C 172.913 172.913 174.575 -1.662 RESID 9 (T): CA 63.312 63.312 61.927 1.385 RESID 9 (T): CB 70.010 70.010 69.849 0.161 RESID 9 (T): H 7.695 7.695 7.451 0.244 RESID 10 (V): N 127.413 127.413 126.692 0.721 RESID 10 (V): HA 4.224 4.224 3.618 0.606 RESID 10 (V): C 173.194 173.194 175.998 -2.804 RESID 10 (V): CA 64.459 64.459 64.334 0.125 RESID 10 (V): CB 32.025 32.025 31.758 0.267 RESID 10 (V): H 8.605 8.605 8.528 0.077 RESID 11 (C): N 120.712 120.712 122.573 -1.861 RESID 11 (C): HA 4.984 4.984 4.941 0.043 RESID 11 (C): C 169.701 169.701 172.365 -2.664 RESID 11 (C): CA 53.788 53.788 56.668 -2.880 RESID 11 (C): CB 49.168 49.168 30.907 18.261 RESID 11 (C): H 7.743 7.743 8.049 -0.306 RESID 12 (Y): N 117.867 117.867 117.754 0.113 RESID 12 (Y): HA 4.967 4.967 4.866 0.101 RESID 12 (Y): C 175.577 175.577 176.350 -0.773 RESID 12 (Y): CA 56.738 56.738 57.622 -0.884 RESID 12 (Y): CB 40.474 40.474 42.446 -1.972 RESID 12 (Y): H 8.324 8.324 8.352 -0.028 RESID 13 (I): N 122.840 122.840 123.542 -0.702 RESID 13 (I): HA 4.075 4.075 3.972 0.103 RESID 13 (I): C 175.629 175.629 176.704 -1.075 RESID 13 (I): CA 62.842 62.842 63.187 -0.345 RESID 13 (I): CB 38.172 38.172 38.312 -0.140 RESID 13 (I): H 8.502 8.502 8.792 -0.290 RESID 14 (H): N 117.156 117.156 117.618 -0.462 RESID 14 (H): HA 4.898 4.898 4.703 0.195 RESID 14 (H): C 173.219 173.219 174.620 -1.401 RESID 14 (H): CA 55.863 55.863 55.743 0.120 RESID 14 (H): CB 28.348 28.348 29.223 -0.875 RESID 14 (H): H 8.437 8.437 8.150 0.287 RESID 15 (N): N 117.243 117.243 117.476 -0.233 RESID 15 (N): HA 4.937 4.937 4.826 0.111 RESID 15 (N): C 174.010 174.010 174.262 -0.252 RESID 15 (N): CA 53.123 53.123 53.272 -0.149 RESID 15 (N): CB 39.746 39.746 39.516 0.230 RESID 15 (N): H 7.934 7.934 7.612 0.322 RESID 16 (H): N 118.072 118.072 114.920 3.152 RESID 16 (H): HA 4.635 4.635 4.143 0.492 RESID 16 (H): C 173.449 173.449 174.006 -0.557 RESID 16 (H): CA 56.640 56.640 57.744 -1.104 RESID 16 (H): CB 28.451 28.451 27.520 0.931 RESID 16 (H): H 8.402 8.402 8.347 0.055 RESID 17 (N): N 120.144 120.144 117.842 2.302 RESID 17 (N): HA 4.915 4.915 4.793 0.122 RESID 17 (N): C 173.857 173.857 174.501 -0.644 RESID 17 (N): CA 53.517 53.517 53.977 -0.460 RESID 17 (N): CB 39.155 39.155 39.486 -0.331 RESID 17 (N): H 8.567 8.567 7.863 0.704 RESID 18 (D): N 121.570 121.570 124.957 -3.387 RESID 18 (D): HA 5.082 5.082 4.932 0.150 RESID 18 (D): C 175.565 175.565 174.139 1.426 RESID 18 (D): CA 53.337 53.337 53.688 -0.350 RESID 18 (D): CB 40.035 40.035 41.824 -1.789 RESID 18 (D): H 8.623 8.623 8.693 -0.070 RESID 19 (C): N 119.788 119.788 120.642 -0.854 RESID 19 (C): HA 4.872 4.872 4.715 0.157 RESID 19 (C): C 174.188 174.188 175.632 -1.444 RESID 19 (C): CA 55.126 55.126 58.496 -3.370 RESID 19 (C): CB 36.169 36.169 29.162 7.007 RESID 19 (C): H 8.370 8.370 8.715 -0.345 RESID 20 (C): N 123.247 123.247 124.598 -1.351 RESID 20 (C): HA 4.608 4.608 4.280 0.328 RESID 20 (C): C 175.514 175.514 175.010 0.504 RESID 20 (C): CA 57.344 57.344 60.812 -3.468 RESID 20 (C): CB 39.211 39.211 27.377 11.834 RESID 20 (C): H 9.556 9.556 9.012 0.544 RESID 21 (G): N 109.083 109.083 105.369 3.714 RESID 21 (G): C 171.945 171.945 172.846 -0.901 RESID 21 (G): CA 45.117 45.117 43.516 1.601 RESID 21 (G): H 8.968 8.968 7.896 1.072 RESID 22 (S): N 121.727 121.727 114.832 6.895 RESID 22 (S): HA 4.798 4.798 4.632 0.166 RESID 22 (S): C 170.670 170.670 174.546 -3.876 RESID 22 (S): CA 57.668 57.668 57.414 0.254 RESID 22 (S): CB 66.662 66.662 64.446 2.216 RESID 22 (S): H 9.116 9.116 8.100 1.016 RESID 23 (C): N 123.558 123.558 124.623 -1.065 RESID 23 (C): HA 4.946 4.946 4.663 0.283 RESID 23 (C): C 171.894 171.894 175.269 -3.375 RESID 23 (C): CA 55.865 55.865 59.617 -3.752 RESID 23 (C): CB 39.214 39.214 26.698 12.516 RESID 23 (C): H 8.848 8.848 8.893 -0.045 RESID 24 (L): N 131.578 131.578 127.360 4.218 RESID 24 (L): HA 4.746 4.746 4.658 0.088 RESID 24 (L): C 175.871 175.871 175.901 -0.030 RESID 24 (L): CA 54.601 54.601 53.820 0.781 RESID 24 (L): CB 43.222 43.222 44.164 -0.942 RESID 24 (L): H 8.582 8.582 8.661 -0.079 RESID 25 (C): N 122.657 122.657 124.438 -1.781 RESID 25 (C): HA 5.332 5.332 4.882 0.450 RESID 25 (C): C 173.806 173.806 175.279 -1.473 RESID 25 (C): CA 54.567 54.567 58.444 -3.877 RESID 25 (C): CB 45.295 45.295 26.941 18.354 RESID 25 (C): H 8.832 8.832 8.933 -0.101 RESID 26 (S): N 117.664 117.664 119.588 -1.924 RESID 26 (S): HA 4.648 4.648 4.571 0.077 RESID 26 (S): C 173.194 173.194 173.816 -0.622 RESID 26 (S): CA 58.458 58.458 57.814 0.644 RESID 26 (S): CB 64.218 64.218 64.047 0.171 RESID 26 (S): H 8.550 8.550 8.406 0.144 RESID 27 (N): N 120.609 120.609 126.411 -5.802 RESID 27 (N): HA 4.954 4.954 4.946 0.008 RESID 27 (N): C 174.341 174.341 175.751 -1.410 RESID 27 (N): CA 53.498 53.498 51.853 1.645 RESID 27 (N): CB 39.401 39.401 39.034 0.367 RESID 27 (N): H 8.663 8.663 8.620 0.043 RESID 28 (G): N 109.128 109.128 109.675 -0.547 RESID 28 (G): CA 45.293 45.293 44.311 0.982 RESID 28 (G): H 8.232 8.232 7.635 0.597 RESID 29 (P): HA 4.573 4.573 4.417 0.156 RESID 29 (P): C 176.100 176.100 176.245 -0.145 RESID 29 (P): CA 63.446 63.446 63.047 0.399 RESID 29 (P): CB 32.141 32.141 32.341 -0.200 RESID 30 (I): N 120.101 120.101 116.398 3.703 RESID 30 (I): HA 4.258 4.258 4.530 -0.272 RESID 30 (I): C 174.928 174.928 175.298 -0.370 RESID 30 (I): CA 61.164 61.164 60.447 0.718 RESID 30 (I): CB 39.008 39.008 38.955 0.053 RESID 30 (I): H 8.059 8.059 7.975 0.084 RESID 31 (A): N 127.003 127.003 130.508 -3.505 RESID 31 (A): HA 4.432 4.432 4.418 0.014 RESID 31 (A): C 176.355 176.355 177.832 -1.477 RESID 31 (A): CA 52.896 52.896 52.730 0.166 RESID 31 (A): CB 19.465 19.465 19.843 -0.378 RESID 31 (A): H 8.303 8.303 8.712 -0.409 RESID 32 (R): N 118.980 118.980 119.508 -0.528 RESID 32 (R): HA 4.479 4.479 4.820 -0.341 RESID 32 (R): CA 53.593 53.593 53.198 0.395 RESID 32 (R): CB 30.351 30.351 30.481 -0.130 RESID 32 (R): H 7.910 7.910 8.313 -0.403 RESID 33 (P): HA 4.389 4.389 4.631 -0.242 RESID 33 (P): C 175.947 175.947 176.393 -0.446 RESID 33 (P): CA 64.559 64.559 64.041 0.518 RESID 33 (P): CB 31.935 31.935 32.120 -0.185 RESID 34 (W): N 116.547 116.547 118.132 -1.585 RESID 34 (W): HA 4.770 4.770 4.479 0.291 RESID 34 (W): C 175.488 175.488 177.803 -2.315 RESID 34 (W): CA 57.887 57.887 58.841 -0.954 RESID 34 (W): CB 28.588 28.588 29.200 -0.612 RESID 34 (W): H 7.479 7.479 8.221 -0.742 RESID 35 (E): N 120.618 120.618 117.534 3.084 RESID 35 (E): HA 4.382 4.382 4.392 -0.010 RESID 35 (E): C 174.902 174.902 176.679 -1.777 RESID 35 (E): CA 56.567 56.567 57.412 -0.845 RESID 35 (E): CB 29.320 29.320 31.324 -2.004 RESID 35 (E): H 7.817 7.817 7.747 0.070 RESID 36 (M): N 119.553 119.553 116.199 3.354 RESID 36 (M): HA 4.535 4.535 4.752 -0.217 RESID 36 (M): C 175.182 175.182 174.529 0.653 RESID 36 (M): CA 56.026 56.026 55.352 0.674 RESID 36 (M): CB 33.032 33.032 34.509 -1.477 RESID 36 (M): H 8.132 8.132 7.879 0.253 RESID 37 (M): N 120.609 120.609 126.171 -5.562 RESID 37 (M): HA 4.629 4.629 4.762 -0.133 RESID 37 (M): C 175.081 175.081 174.925 0.156 RESID 37 (M): CA 56.043 56.043 54.636 1.407 RESID 37 (M): CB 33.041 33.041 33.655 -0.614 RESID 37 (M): H 8.289 8.289 8.548 -0.259 RESID 38 (V): N 119.594 119.594 128.710 -9.116 RESID 38 (V): HA 4.338 4.338 4.057 0.281 RESID 38 (V): C 175.335 175.335 174.889 0.446 RESID 38 (V): CA 62.647 62.647 61.814 0.833 RESID 38 (V): CB 32.887 32.887 29.567 3.320 RESID 38 (V): H 8.054 8.054 8.808 -0.754 RESID 39 (G): N 111.351 111.351 112.381 -1.030 RESID 39 (G): C 172.429 172.429 173.529 -1.100 RESID 39 (G): CA 45.473 45.473 45.019 0.454 RESID 39 (G): H 8.329 8.329 7.871 0.458 RESID 40 (N): N 118.075 118.075 117.674 0.401 RESID 40 (N): HA 4.945 4.945 5.008 -0.063 RESID 40 (N): C 173.984 173.984 173.557 0.427 RESID 40 (N): CA 53.754 53.754 51.951 1.803 RESID 40 (N): CB 39.972 39.972 41.243 -1.271 RESID 40 (N): H 8.359 8.359 7.861 0.498 RESID 41 (C): N 120.609 120.609 118.540 2.069 RESID 41 (C): HA 5.538 5.538 4.902 0.636 RESID 41 (C): C 172.689 172.689 173.743 -1.054 RESID 41 (C): CA 56.317 56.317 58.353 -2.037 RESID 41 (C): CB 48.409 48.409 28.498 19.911 RESID 41 (C): H 8.653 8.653 8.682 -0.029 RESID 42 (M): N 120.998 120.998 121.039 -0.041 RESID 42 (M): HA 5.164 5.164 4.734 0.430 RESID 42 (M): C 175.208 175.208 175.088 0.120 RESID 42 (M): CA 54.853 54.853 53.938 0.915 RESID 42 (M): CB 37.960 37.960 36.917 1.043 RESID 42 (M): H 8.967 8.967 8.419 0.548 RESID 43 (C): N 122.297 122.297 118.883 3.414 RESID 43 (C): HA 5.505 5.505 4.392 1.113 RESID 43 (C): C 175.820 175.820 175.130 0.690 RESID 43 (C): CA 53.494 53.494 60.294 -6.800 RESID 43 (C): CB 35.707 35.707 26.901 8.806 RESID 43 (C): H 9.478 9.478 8.337 1.141 RESID 44 (G): N 114.932 114.932 109.037 5.895 RESID 44 (G): CA 45.625 45.625 43.805 1.820 RESID 44 (G): H 9.712 9.712 7.718 1.994 RESID 45 (P): HA 4.616 4.616 4.528 0.088 RESID 45 (P): C 175.386 175.386 176.162 -0.776 RESID 45 (P): CA 62.940 62.940 62.676 0.264 RESID 45 (P): CB 32.225 32.225 32.267 -0.043 RESID 46 (K): N 121.021 121.021 122.714 -1.693 RESID 46 (K): HA 4.278 4.278 4.437 -0.159 RESID 46 (K): C 174.902 174.902 175.786 -0.884 RESID 46 (K): CA 56.807 56.807 55.980 0.827 RESID 46 (K): CB 33.533 33.533 33.191 0.342 RESID 46 (K): H 8.421 8.421 8.566 -0.145 N HA C CA CB H RESID 3 (E): 0.631 0.302 -2.188 -0.198 0.850 0.092 RESID 4 (C): -4.042 0.482 -2.427 -3.773 13.493 -0.372 RESID 5 (M): -1.761 0.009 -1.004 1.371 -0.502 0.399 RESID 6 (T): 3.976 -0.311 0.339 1.199 0.597 0.108 RESID 7 (D): 5.579 -0.133 -1.770 1.536 -1.299 0.375 RESID 8 (G): 1.044 ----- -1.670 0.173 ----- 1.023 RESID 9 (T): -2.648 -0.140 -1.662 1.385 0.161 0.244 RESID 10 (V): 0.721 0.606 -2.804 0.125 0.267 0.077 RESID 11 (C): -1.861 0.043 -2.664 -2.880 18.261 -0.306 RESID 12 (Y): 0.113 0.101 -0.773 -0.884 -1.972 -0.028 RESID 13 (I): -0.702 0.103 -1.075 -0.345 -0.140 -0.290 RESID 14 (H): -0.462 0.195 -1.401 0.120 -0.875 0.287 RESID 15 (N): -0.233 0.111 -0.252 -0.149 0.230 0.322 RESID 16 (H): 3.152 0.492 -0.557 -1.104 0.931 0.055 RESID 17 (N): 2.302 0.122 -0.644 -0.460 -0.331 0.704 RESID 18 (D): -3.387 0.150 1.426 -0.350 -1.789 -0.070 RESID 19 (C): -0.854 0.157 -1.444 -3.370 7.007 -0.345 RESID 20 (C): -1.351 0.328 0.504 -3.468 11.834 0.544 RESID 21 (G): 3.714 ----- -0.901 1.601 ----- 1.072 RESID 22 (S): 6.895 0.166 -3.876 0.254 2.216 1.016 RESID 23 (C): -1.065 0.283 -3.375 -3.752 12.516 -0.045 RESID 24 (L): 4.218 0.088 -0.030 0.781 -0.942 -0.079 RESID 25 (C): -1.781 0.450 -1.473 -3.877 18.354 -0.101 RESID 26 (S): -1.924 0.077 -0.622 0.644 0.171 0.144 RESID 27 (N): -5.802 0.008 -1.410 1.645 0.367 0.043 RESID 28 (G): -0.547 ----- ----- 0.982 ----- 0.597 RESID 29 (P): ----- 0.156 -0.145 0.399 -0.200 ----- RESID 30 (I): 3.703 -0.272 -0.370 0.718 0.053 0.084 RESID 31 (A): -3.505 0.014 -1.477 0.166 -0.378 -0.409 RESID 32 (R): -0.528 -0.341 ----- 0.395 -0.130 -0.403 RESID 33 (P): ----- -0.242 -0.446 0.518 -0.185 ----- RESID 34 (W): -1.585 0.291 -2.315 -0.954 -0.612 -0.742 RESID 35 (E): 3.084 -0.010 -1.777 -0.845 -2.004 0.070 RESID 36 (M): 3.354 -0.217 0.653 0.674 -1.477 0.253 RESID 37 (M): -5.562 -0.133 0.156 1.407 -0.614 -0.259 RESID 38 (V): -9.116 0.281 0.446 0.833 3.320 -0.754 RESID 39 (G): -1.030 ----- -1.100 0.454 ----- 0.458 RESID 40 (N): 0.401 -0.063 0.427 1.803 -1.271 0.498 RESID 41 (C): 2.069 0.636 -1.054 -2.037 19.911 -0.029 RESID 42 (M): -0.041 0.430 0.120 0.915 1.043 0.548 RESID 43 (C): 3.414 1.113 0.690 -6.800 8.806 1.141 RESID 44 (G): 5.895 ----- ----- 1.820 ----- 1.994 RESID 45 (P): ----- 0.088 -0.776 0.264 -0.043 ----- RESID 46 (K): -1.693 -0.159 -0.884 0.827 0.342 -0.145 DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 42 Average Difference: -0.030 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 50 Average Difference: -0.135 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 42 Average Difference: 0.971 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.872 ppm Count: 45 Average Difference: 0.256 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 6.541 ppm Count: 40 Average Difference: -2.651 +/- 6.055 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 42 Average Difference: -0.201 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 124.511 -2.487 RESID 2 (K): HA 4.529 4.529 4.486 0.043 RESID 2 (K): C 175.284 175.284 176.271 -0.987 RESID 2 (K): CA 56.758 56.758 56.090 0.668 RESID 2 (K): CB 33.354 33.354 33.508 -0.153 RESID 2 (K): H 8.776 8.776 8.345 0.431 RESID 3 (E): N 122.436 122.436 122.617 -0.181 RESID 3 (E): HA 4.604 4.604 4.542 0.062 RESID 3 (E): C 174.367 174.367 175.780 -1.413 RESID 3 (E): CA 55.921 55.921 55.996 -0.075 RESID 3 (E): CB 29.309 29.309 29.001 0.308 RESID 3 (E): H 8.583 8.583 8.674 -0.091 RESID 4 (C): N 117.664 117.664 118.661 -0.997 RESID 4 (C): HA 4.986 4.986 4.941 0.045 RESID 4 (C): C 172.658 172.658 173.486 -0.828 RESID 4 (C): CA 54.150 54.150 56.826 -2.676 RESID 4 (C): CB 42.390 42.390 30.691 11.699 RESID 4 (C): H 8.165 8.165 8.734 -0.569 RESID 5 (M): N 118.071 118.071 120.320 -2.249 RESID 5 (M): HA 4.863 4.863 4.905 -0.042 RESID 5 (M): C 175.055 175.055 175.956 -0.901 RESID 5 (M): CA 55.789 55.789 54.503 1.286 RESID 5 (M): CB 34.599 34.599 35.069 -0.470 RESID 5 (M): H 9.075 9.075 8.749 0.326 RESID 6 (T): N 116.953 116.953 112.878 4.075 RESID 6 (T): HA 4.224 4.224 4.544 -0.320 RESID 6 (T): C 174.188 174.188 173.940 0.248 RESID 6 (T): CA 61.777 61.777 60.852 0.925 RESID 6 (T): CB 70.305 70.305 69.919 0.386 RESID 6 (T): H 8.492 8.492 8.411 0.081 RESID 7 (D): N 123.270 123.270 117.645 5.625 RESID 7 (D): HA 4.096 4.096 4.203 -0.107 RESID 7 (D): C 175.284 175.284 177.139 -1.855 RESID 7 (D): CA 55.824 55.824 54.068 1.756 RESID 7 (D): CB 39.211 39.211 40.596 -1.385 RESID 7 (D): H 8.643 8.643 8.349 0.294 RESID 8 (G): N 111.423 111.423 110.072 1.351 RESID 8 (G): C 173.117 173.117 174.613 -1.496 RESID 8 (G): CA 45.100 45.100 44.985 0.115 RESID 8 (G): H 9.329 9.329 8.389 0.940 RESID 9 (T): N 116.646 116.646 119.638 -2.992 RESID 9 (T): HA 4.320 4.320 4.432 -0.112 RESID 9 (T): C 172.913 172.913 174.548 -1.635 RESID 9 (T): CA 63.312 63.312 62.050 1.262 RESID 9 (T): CB 70.010 70.010 69.731 0.279 RESID 9 (T): H 7.695 7.695 7.447 0.248 RESID 10 (V): N 127.413 127.413 127.014 0.399 RESID 10 (V): HA 4.224 4.224 3.610 0.614 RESID 10 (V): C 173.194 173.194 175.970 -2.776 RESID 10 (V): CA 64.459 64.459 64.533 -0.074 RESID 10 (V): CB 32.025 32.025 31.806 0.219 RESID 10 (V): H 8.605 8.605 8.539 0.066 RESID 11 (C): N 120.712 120.712 122.279 -1.567 RESID 11 (C): HA 4.984 4.984 4.948 0.036 RESID 11 (C): C 169.701 169.701 172.417 -2.716 RESID 11 (C): CA 53.788 53.788 56.749 -2.961 RESID 11 (C): CB 49.168 49.168 30.900 18.268 RESID 11 (C): H 7.743 7.743 8.075 -0.332 RESID 12 (Y): N 117.867 117.867 117.876 -0.009 RESID 12 (Y): HA 4.967 4.967 4.867 0.100 RESID 12 (Y): C 175.577 175.577 176.418 -0.841 RESID 12 (Y): CA 56.738 56.738 57.650 -0.912 RESID 12 (Y): CB 40.474 40.474 42.437 -1.963 RESID 12 (Y): H 8.324 8.324 8.247 0.077 RESID 13 (I): N 122.840 122.840 123.688 -0.848 RESID 13 (I): HA 4.075 4.075 3.972 0.103 RESID 13 (I): C 175.629 175.629 176.575 -0.946 RESID 13 (I): CA 62.842 62.842 63.202 -0.360 RESID 13 (I): CB 38.172 38.172 38.333 -0.161 RESID 13 (I): H 8.502 8.502 8.776 -0.274 RESID 14 (H): N 117.156 117.156 118.596 -1.440 RESID 14 (H): HA 4.898 4.898 4.740 0.158 RESID 14 (H): C 173.219 173.219 174.319 -1.100 RESID 14 (H): CA 55.863 55.863 55.901 -0.038 RESID 14 (H): CB 28.348 28.348 29.189 -0.841 RESID 14 (H): H 8.437 8.437 8.301 0.136 RESID 15 (N): N 117.243 117.243 118.540 -1.297 RESID 15 (N): HA 4.937 4.937 4.760 0.177 RESID 15 (N): C 174.010 174.010 174.364 -0.354 RESID 15 (N): CA 53.123 53.123 53.060 0.063 RESID 15 (N): CB 39.746 39.746 39.740 0.006 RESID 15 (N): H 7.934 7.934 7.598 0.336 RESID 16 (H): N 118.072 118.072 116.258 1.814 RESID 16 (H): HA 4.635 4.635 4.222 0.413 RESID 16 (H): C 173.449 173.449 173.615 -0.166 RESID 16 (H): CA 56.640 56.640 57.449 -0.809 RESID 16 (H): CB 28.451 28.451 27.296 1.155 RESID 16 (H): H 8.402 8.402 8.303 0.099 RESID 17 (N): N 120.144 120.144 118.011 2.133 RESID 17 (N): HA 4.915 4.915 4.896 0.019 RESID 17 (N): C 173.857 173.857 174.434 -0.577 RESID 17 (N): CA 53.517 53.517 53.296 0.221 RESID 17 (N): CB 39.155 39.155 40.248 -1.093 RESID 17 (N): H 8.567 8.567 7.951 0.616 RESID 18 (D): N 121.570 121.570 124.817 -3.247 RESID 18 (D): HA 5.082 5.082 4.847 0.235 RESID 18 (D): C 175.565 175.565 174.286 1.279 RESID 18 (D): CA 53.337 53.337 53.731 -0.394 RESID 18 (D): CB 40.035 40.035 41.930 -1.895 RESID 18 (D): H 8.623 8.623 8.612 0.011 RESID 19 (C): N 119.788 119.788 121.580 -1.792 RESID 19 (C): HA 4.872 4.872 4.721 0.151 RESID 19 (C): C 174.188 174.188 175.480 -1.292 RESID 19 (C): CA 55.126 55.126 58.557 -3.431 RESID 19 (C): CB 36.169 36.169 28.960 7.209 RESID 19 (C): H 8.370 8.370 8.620 -0.250 RESID 20 (C): N 123.247 123.247 123.926 -0.679 RESID 20 (C): HA 4.608 4.608 4.302 0.306 RESID 20 (C): C 175.514 175.514 175.613 -0.099 RESID 20 (C): CA 57.344 57.344 60.597 -3.253 RESID 20 (C): CB 39.211 39.211 27.375 11.836 RESID 20 (C): H 9.556 9.556 8.873 0.683 RESID 21 (G): N 109.083 109.083 106.134 2.949 RESID 21 (G): C 171.945 171.945 173.103 -1.158 RESID 21 (G): CA 45.117 45.117 43.619 1.498 RESID 21 (G): H 8.968 8.968 7.883 1.085 RESID 22 (S): N 121.727 121.727 114.842 6.885 RESID 22 (S): HA 4.798 4.798 4.651 0.147 RESID 22 (S): C 170.670 170.670 174.556 -3.886 RESID 22 (S): CA 57.668 57.668 58.108 -0.440 RESID 22 (S): CB 66.662 66.662 64.606 2.055 RESID 22 (S): H 9.116 9.116 8.161 0.955 RESID 23 (C): N 123.558 123.558 124.010 -0.452 RESID 23 (C): HA 4.946 4.946 4.691 0.255 RESID 23 (C): C 171.894 171.894 175.431 -3.537 RESID 23 (C): CA 55.865 55.865 59.573 -3.708 RESID 23 (C): CB 39.214 39.214 26.743 12.471 RESID 23 (C): H 8.848 8.848 8.852 -0.004 RESID 24 (L): N 131.578 131.578 127.535 4.043 RESID 24 (L): HA 4.746 4.746 4.649 0.097 RESID 24 (L): C 175.871 175.871 175.940 -0.069 RESID 24 (L): CA 54.601 54.601 53.813 0.788 RESID 24 (L): CB 43.222 43.222 44.103 -0.881 RESID 24 (L): H 8.582 8.582 8.627 -0.045 RESID 25 (C): N 122.657 122.657 124.588 -1.931 RESID 25 (C): HA 5.332 5.332 4.623 0.709 RESID 25 (C): C 173.806 173.806 175.376 -1.570 RESID 25 (C): CA 54.567 54.567 58.566 -3.999 RESID 25 (C): CB 45.295 45.295 26.795 18.500 RESID 25 (C): H 8.832 8.832 8.965 -0.133 RESID 26 (S): N 117.664 117.664 118.937 -1.273 RESID 26 (S): HA 4.648 4.648 4.469 0.179 RESID 26 (S): C 173.194 173.194 174.013 -0.819 RESID 26 (S): CA 58.458 58.458 58.296 0.162 RESID 26 (S): CB 64.218 64.218 63.864 0.354 RESID 26 (S): H 8.550 8.550 8.422 0.128 RESID 27 (N): N 120.609 120.609 126.353 -5.744 RESID 27 (N): HA 4.954 4.954 4.877 0.077 RESID 27 (N): C 174.341 174.341 175.506 -1.165 RESID 27 (N): CA 53.498 53.498 52.408 1.090 RESID 27 (N): CB 39.401 39.401 39.582 -0.181 RESID 27 (N): H 8.663 8.663 8.745 -0.082 RESID 28 (G): N 109.128 109.128 109.513 -0.385 RESID 28 (G): CA 45.293 45.293 44.278 1.015 RESID 28 (G): H 8.232 8.232 7.742 0.490 RESID 29 (P): HA 4.573 4.573 4.392 0.181 RESID 29 (P): C 176.100 176.100 176.224 -0.124 RESID 29 (P): CA 63.446 63.446 63.136 0.310 RESID 29 (P): CB 32.141 32.141 32.312 -0.171 RESID 30 (I): N 120.101 120.101 122.711 -2.610 RESID 30 (I): HA 4.258 4.258 4.321 -0.063 RESID 30 (I): C 174.928 174.928 175.750 -0.822 RESID 30 (I): CA 61.164 61.164 60.958 0.206 RESID 30 (I): CB 39.008 39.008 38.186 0.822 RESID 30 (I): H 8.059 8.059 8.360 -0.301 RESID 31 (A): N 127.003 127.003 130.067 -3.064 RESID 31 (A): HA 4.432 4.432 4.520 -0.088 RESID 31 (A): C 176.355 176.355 177.452 -1.097 RESID 31 (A): CA 52.896 52.896 52.596 0.300 RESID 31 (A): CB 19.465 19.465 20.078 -0.613 RESID 31 (A): H 8.303 8.303 8.762 -0.459 RESID 32 (R): N 118.980 118.980 120.453 -1.473 RESID 32 (R): HA 4.479 4.479 4.918 -0.439 RESID 32 (R): CA 53.593 53.593 52.932 0.661 RESID 32 (R): CB 30.351 30.351 30.561 -0.209 RESID 32 (R): H 7.910 7.910 8.241 -0.331 RESID 33 (P): HA 4.389 4.389 4.741 -0.352 RESID 33 (P): C 175.947 175.947 176.866 -0.919 RESID 33 (P): CA 64.559 64.559 64.261 0.298 RESID 33 (P): CB 31.935 31.935 31.920 0.015 RESID 34 (W): N 116.547 116.547 118.002 -1.455 RESID 34 (W): HA 4.770 4.770 4.544 0.226 RESID 34 (W): C 175.488 175.488 177.088 -1.600 RESID 34 (W): CA 57.887 57.887 59.657 -1.770 RESID 34 (W): CB 28.588 28.588 29.166 -0.578 RESID 34 (W): H 7.479 7.479 8.313 -0.834 RESID 35 (E): N 120.618 120.618 115.848 4.770 RESID 35 (E): HA 4.382 4.382 4.537 -0.155 RESID 35 (E): C 174.902 174.902 177.147 -2.245 RESID 35 (E): CA 56.567 56.567 56.676 -0.109 RESID 35 (E): CB 29.320 29.320 31.550 -2.230 RESID 35 (E): H 7.817 7.817 7.822 -0.005 RESID 36 (M): N 119.553 119.553 120.903 -1.350 RESID 36 (M): HA 4.535 4.535 4.731 -0.196 RESID 36 (M): C 175.182 175.182 174.611 0.571 RESID 36 (M): CA 56.026 56.026 53.992 2.034 RESID 36 (M): CB 33.032 33.032 31.854 1.178 RESID 36 (M): H 8.132 8.132 8.404 -0.272 RESID 37 (M): N 120.609 120.609 124.646 -4.037 RESID 37 (M): HA 4.629 4.629 4.604 0.025 RESID 37 (M): C 175.081 175.081 175.319 -0.238 RESID 37 (M): CA 56.043 56.043 55.055 0.988 RESID 37 (M): CB 33.041 33.041 31.654 1.387 RESID 37 (M): H 8.289 8.289 8.515 -0.226 RESID 38 (V): N 119.594 119.594 120.058 -0.464 RESID 38 (V): HA 4.338 4.338 4.481 -0.143 RESID 38 (V): C 175.335 175.335 175.365 -0.030 RESID 38 (V): CA 62.647 62.647 60.767 1.880 RESID 38 (V): CB 32.887 32.887 33.133 -0.245 RESID 38 (V): H 8.054 8.054 7.749 0.305 RESID 39 (G): N 111.351 111.351 113.123 -1.772 RESID 39 (G): C 172.429 172.429 173.562 -1.133 RESID 39 (G): CA 45.473 45.473 44.921 0.552 RESID 39 (G): H 8.329 8.329 8.734 -0.405 RESID 40 (N): N 118.075 118.075 117.528 0.547 RESID 40 (N): HA 4.945 4.945 4.845 0.100 RESID 40 (N): C 173.984 173.984 173.692 0.292 RESID 40 (N): CA 53.754 53.754 51.910 1.843 RESID 40 (N): CB 39.972 39.972 40.005 -0.033 RESID 40 (N): H 8.359 8.359 7.752 0.607 RESID 41 (C): N 120.609 120.609 118.834 1.775 RESID 41 (C): HA 5.538 5.538 4.750 0.788 RESID 41 (C): C 172.689 172.689 173.854 -1.165 RESID 41 (C): CA 56.317 56.317 58.360 -2.043 RESID 41 (C): CB 48.409 48.409 28.248 20.161 RESID 41 (C): H 8.653 8.653 8.659 -0.006 RESID 42 (M): N 120.998 120.998 120.759 0.239 RESID 42 (M): HA 5.164 5.164 4.791 0.373 RESID 42 (M): C 175.208 175.208 175.272 -0.064 RESID 42 (M): CA 54.853 54.853 54.293 0.560 RESID 42 (M): CB 37.960 37.960 37.832 0.128 RESID 42 (M): H 8.967 8.967 8.358 0.609 RESID 43 (C): N 122.297 122.297 118.215 4.082 RESID 43 (C): HA 5.505 5.505 4.386 1.119 RESID 43 (C): C 175.820 175.820 175.060 0.760 RESID 43 (C): CA 53.494 53.494 60.251 -6.757 RESID 43 (C): CB 35.707 35.707 26.980 8.727 RESID 43 (C): H 9.478 9.478 8.248 1.230 RESID 44 (G): N 114.932 114.932 108.662 6.270 RESID 44 (G): CA 45.625 45.625 44.015 1.610 RESID 44 (G): H 9.712 9.712 7.723 1.989 RESID 45 (P): HA 4.616 4.616 4.526 0.090 RESID 45 (P): C 175.386 175.386 176.282 -0.896 RESID 45 (P): CA 62.940 62.940 62.760 0.180 RESID 45 (P): CB 32.225 32.225 32.521 -0.296 RESID 46 (K): N 121.021 121.021 122.358 -1.337 RESID 46 (K): HA 4.278 4.278 4.263 0.015 RESID 46 (K): C 174.902 174.902 176.204 -1.302 RESID 46 (K): CA 56.807 56.807 56.502 0.305 RESID 46 (K): CB 33.533 33.533 32.374 1.159 RESID 46 (K): H 8.421 8.421 8.205 0.216 N HA C CA CB H RESID 3 (E): -0.181 0.062 -1.413 -0.075 0.308 -0.091 RESID 4 (C): -0.997 0.045 -0.828 -2.676 11.699 -0.569 RESID 5 (M): -2.249 -0.042 -0.901 1.286 -0.470 0.326 RESID 6 (T): 4.075 -0.320 0.248 0.925 0.386 0.081 RESID 7 (D): 5.625 -0.107 -1.855 1.756 -1.385 0.294 RESID 8 (G): 1.351 ----- -1.496 0.115 ----- 0.940 RESID 9 (T): -2.992 -0.112 -1.635 1.262 0.279 0.248 RESID 10 (V): 0.399 0.614 -2.776 -0.074 0.219 0.066 RESID 11 (C): -1.567 0.036 -2.716 -2.961 18.268 -0.332 RESID 12 (Y): -0.009 0.100 -0.841 -0.912 -1.963 0.077 RESID 13 (I): -0.848 0.103 -0.946 -0.360 -0.161 -0.274 RESID 14 (H): -1.440 0.158 -1.100 -0.038 -0.841 0.136 RESID 15 (N): -1.297 0.177 -0.354 0.063 0.006 0.336 RESID 16 (H): 1.814 0.413 -0.166 -0.809 1.155 0.099 RESID 17 (N): 2.133 0.019 -0.577 0.221 -1.093 0.616 RESID 18 (D): -3.247 0.235 1.279 -0.394 -1.895 0.011 RESID 19 (C): -1.792 0.151 -1.292 -3.431 7.209 -0.250 RESID 20 (C): -0.679 0.306 -0.099 -3.253 11.836 0.683 RESID 21 (G): 2.949 ----- -1.158 1.498 ----- 1.085 RESID 22 (S): 6.885 0.147 -3.886 -0.440 2.055 0.955 RESID 23 (C): -0.452 0.255 -3.537 -3.708 12.471 -0.004 RESID 24 (L): 4.043 0.097 -0.069 0.788 -0.881 -0.045 RESID 25 (C): -1.931 0.709 -1.570 -3.999 18.500 -0.133 RESID 26 (S): -1.273 0.179 -0.819 0.162 0.354 0.128 RESID 27 (N): -5.744 0.077 -1.165 1.090 -0.181 -0.082 RESID 28 (G): -0.385 ----- ----- 1.015 ----- 0.490 RESID 29 (P): ----- 0.181 -0.124 0.310 -0.171 ----- RESID 30 (I): -2.610 -0.063 -0.822 0.206 0.822 -0.301 RESID 31 (A): -3.064 -0.088 -1.097 0.300 -0.613 -0.459 RESID 32 (R): -1.473 -0.439 ----- 0.661 -0.209 -0.331 RESID 33 (P): ----- -0.352 -0.919 0.298 0.015 ----- RESID 34 (W): -1.455 0.226 -1.600 -1.770 -0.578 -0.834 RESID 35 (E): 4.770 -0.155 -2.245 -0.109 -2.230 -0.005 RESID 36 (M): -1.350 -0.196 0.571 2.034 1.178 -0.272 RESID 37 (M): -4.037 0.025 -0.238 0.988 1.387 -0.226 RESID 38 (V): -0.464 -0.143 -0.030 1.880 -0.245 0.305 RESID 39 (G): -1.772 ----- -1.133 0.552 ----- -0.405 RESID 40 (N): 0.547 0.100 0.292 1.843 -0.033 0.607 RESID 41 (C): 1.775 0.788 -1.165 -2.043 20.161 -0.006 RESID 42 (M): 0.239 0.373 -0.064 0.560 0.128 0.609 RESID 43 (C): 4.082 1.119 0.760 -6.757 8.727 1.230 RESID 44 (G): 6.270 ----- ----- 1.610 ----- 1.989 RESID 45 (P): ----- 0.090 -0.896 0.180 -0.296 ----- RESID 46 (K): -1.337 0.015 -1.302 0.305 1.159 0.216 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 42 Average Difference: 0.004 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 50 Average Difference: -0.133 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.419 ppm Count: 42 Average Difference: 0.968 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.837 ppm Count: 45 Average Difference: 0.250 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 6.467 ppm Count: 40 Average Difference: -2.623 +/- 5.986 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 42 Average Difference: -0.175 +/- 0.535 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 122.024 122.024 123.602 -1.578 RESID 2 (K): HA 4.529 4.529 4.444 0.085 RESID 2 (K): C 175.284 175.284 175.244 0.040 RESID 2 (K): CA 56.758 56.758 56.276 0.482 RESID 2 (K): CB 33.354 33.354 33.324 0.030 RESID 2 (K): H 8.776 8.776 8.041 0.735 RESID 3 (E): N 122.436 122.436 121.586 0.850 RESID 3 (E): HA 4.604 4.604 4.556 0.048 RESID 3 (E): C 174.367 174.367 176.167 -1.800 RESID 3 (E): CA 55.921 55.921 55.622 0.299 RESID 3 (E): CB 29.309 29.309 29.241 0.068 RESID 3 (E): H 8.583 8.583 8.482 0.101 RESID 4 (C): N 117.664 117.664 119.451 -1.787 RESID 4 (C): HA 4.986 4.986 4.998 -0.012 RESID 4 (C): C 172.658 172.658 174.111 -1.453 RESID 4 (C): CA 54.150 54.150 56.350 -2.200 RESID 4 (C): CB 42.390 42.390 29.892 12.498 RESID 4 (C): H 8.165 8.165 8.490 -0.325 RESID 5 (M): N 118.071 118.071 120.127 -2.056 RESID 5 (M): HA 4.863 4.863 4.843 0.020 RESID 5 (M): C 175.055 175.055 175.965 -0.910 RESID 5 (M): CA 55.789 55.789 54.614 1.175 RESID 5 (M): CB 34.599 34.599 35.079 -0.480 RESID 5 (M): H 9.075 9.075 8.777 0.298 RESID 6 (T): N 116.953 116.953 114.022 2.931 RESID 6 (T): HA 4.224 4.224 4.518 -0.294 RESID 6 (T): C 174.188 174.188 174.065 0.123 RESID 6 (T): CA 61.777 61.777 60.159 1.618 RESID 6 (T): CB 70.305 70.305 69.455 0.850 RESID 6 (T): H 8.492 8.492 8.469 0.023 RESID 7 (D): N 123.270 123.270 119.268 4.002 RESID 7 (D): HA 4.096 4.096 4.300 -0.204 RESID 7 (D): C 175.284 175.284 177.285 -2.001 RESID 7 (D): CA 55.824 55.824 55.690 0.134 RESID 7 (D): CB 39.211 39.211 40.792 -1.581 RESID 7 (D): H 8.643 8.643 8.435 0.208 RESID 8 (G): N 111.423 111.423 110.070 1.353 RESID 8 (G): C 173.117 173.117 174.749 -1.632 RESID 8 (G): CA 45.100 45.100 45.018 0.082 RESID 8 (G): H 9.329 9.329 8.402 0.927 RESID 9 (T): N 116.646 116.646 119.508 -2.862 RESID 9 (T): HA 4.320 4.320 4.505 -0.185 RESID 9 (T): C 172.913 172.913 174.551 -1.638 RESID 9 (T): CA 63.312 63.312 62.376 0.936 RESID 9 (T): CB 70.010 70.010 69.484 0.526 RESID 9 (T): H 7.695 7.695 7.505 0.190 RESID 10 (V): N 127.413 127.413 126.774 0.639 RESID 10 (V): HA 4.224 4.224 3.618 0.606 RESID 10 (V): C 173.194 173.194 175.947 -2.753 RESID 10 (V): CA 64.459 64.459 64.373 0.086 RESID 10 (V): CB 32.025 32.025 31.645 0.380 RESID 10 (V): H 8.605 8.605 8.619 -0.014 RESID 11 (C): N 120.712 120.712 122.728 -2.016 RESID 11 (C): HA 4.984 4.984 4.941 0.043 RESID 11 (C): C 169.701 169.701 172.362 -2.661 RESID 11 (C): CA 53.788 53.788 56.424 -2.636 RESID 11 (C): CB 49.168 49.168 30.978 18.190 RESID 11 (C): H 7.743 7.743 8.155 -0.412 RESID 12 (Y): N 117.867 117.867 117.574 0.293 RESID 12 (Y): HA 4.967 4.967 4.836 0.131 RESID 12 (Y): C 175.577 175.577 176.555 -0.978 RESID 12 (Y): CA 56.738 56.738 57.706 -0.968 RESID 12 (Y): CB 40.474 40.474 42.318 -1.844 RESID 12 (Y): H 8.324 8.324 8.219 0.105 RESID 13 (I): N 122.840 122.840 123.782 -0.942 RESID 13 (I): HA 4.075 4.075 3.995 0.080 RESID 13 (I): C 175.629 175.629 176.670 -1.041 RESID 13 (I): CA 62.842 62.842 63.317 -0.475 RESID 13 (I): CB 38.172 38.172 38.353 -0.181 RESID 13 (I): H 8.502 8.502 8.801 -0.299 RESID 14 (H): N 117.156 117.156 118.579 -1.423 RESID 14 (H): HA 4.898 4.898 4.810 0.088 RESID 14 (H): C 173.219 173.219 174.361 -1.142 RESID 14 (H): CA 55.863 55.863 55.862 0.001 RESID 14 (H): CB 28.348 28.348 29.223 -0.875 RESID 14 (H): H 8.437 8.437 8.307 0.130 RESID 15 (N): N 117.243 117.243 118.727 -1.484 RESID 15 (N): HA 4.937 4.937 4.700 0.237 RESID 15 (N): C 174.010 174.010 174.276 -0.266 RESID 15 (N): CA 53.123 53.123 52.997 0.126 RESID 15 (N): CB 39.746 39.746 39.366 0.380 RESID 15 (N): H 7.934 7.934 7.701 0.233 RESID 16 (H): N 118.072 118.072 117.380 0.692 RESID 16 (H): HA 4.635 4.635 4.196 0.439 RESID 16 (H): C 173.449 173.449 173.830 -0.381 RESID 16 (H): CA 56.640 56.640 57.298 -0.658 RESID 16 (H): CB 28.451 28.451 28.298 0.153 RESID 16 (H): H 8.402 8.402 8.435 -0.033 RESID 17 (N): N 120.144 120.144 117.745 2.399 RESID 17 (N): HA 4.915 4.915 4.776 0.139 RESID 17 (N): C 173.857 173.857 174.715 -0.858 RESID 17 (N): CA 53.517 53.517 53.269 0.248 RESID 17 (N): CB 39.155 39.155 39.111 0.044 RESID 17 (N): H 8.567 8.567 7.934 0.633 RESID 18 (D): N 121.570 121.570 124.694 -3.124 RESID 18 (D): HA 5.082 5.082 4.853 0.229 RESID 18 (D): C 175.565 175.565 174.261 1.304 RESID 18 (D): CA 53.337 53.337 53.572 -0.235 RESID 18 (D): CB 40.035 40.035 41.604 -1.569 RESID 18 (D): H 8.623 8.623 8.618 0.005 RESID 19 (C): N 119.788 119.788 120.607 -0.819 RESID 19 (C): HA 4.872 4.872 4.700 0.172 RESID 19 (C): C 174.188 174.188 175.661 -1.473 RESID 19 (C): CA 55.126 55.126 58.535 -3.409 RESID 19 (C): CB 36.169 36.169 29.204 6.965 RESID 19 (C): H 8.370 8.370 8.699 -0.329 RESID 20 (C): N 123.247 123.247 124.305 -1.058 RESID 20 (C): HA 4.608 4.608 4.298 0.310 RESID 20 (C): C 175.514 175.514 175.365 0.149 RESID 20 (C): CA 57.344 57.344 60.538 -3.194 RESID 20 (C): CB 39.211 39.211 27.342 11.869 RESID 20 (C): H 9.556 9.556 9.027 0.529 RESID 21 (G): N 109.083 109.083 106.298 2.785 RESID 21 (G): C 171.945 171.945 173.061 -1.116 RESID 21 (G): CA 45.117 45.117 43.858 1.259 RESID 21 (G): H 8.968 8.968 7.960 1.008 RESID 22 (S): N 121.727 121.727 114.589 7.138 RESID 22 (S): HA 4.798 4.798 4.696 0.102 RESID 22 (S): C 170.670 170.670 174.780 -4.110 RESID 22 (S): CA 57.668 57.668 57.766 -0.098 RESID 22 (S): CB 66.662 66.662 64.622 2.040 RESID 22 (S): H 9.116 9.116 8.086 1.030 RESID 23 (C): N 123.558 123.558 124.372 -0.814 RESID 23 (C): HA 4.946 4.946 4.703 0.243 RESID 23 (C): C 171.894 171.894 175.289 -3.395 RESID 23 (C): CA 55.865 55.865 59.622 -3.757 RESID 23 (C): CB 39.214 39.214 26.841 12.373 RESID 23 (C): H 8.848 8.848 8.846 0.002 RESID 24 (L): N 131.578 131.578 127.390 4.188 RESID 24 (L): HA 4.746 4.746 4.657 0.089 RESID 24 (L): C 175.871 175.871 175.944 -0.073 RESID 24 (L): CA 54.601 54.601 53.802 0.799 RESID 24 (L): CB 43.222 43.222 44.249 -1.027 RESID 24 (L): H 8.582 8.582 8.660 -0.078 RESID 25 (C): N 122.657 122.657 124.090 -1.433 RESID 25 (C): HA 5.332 5.332 4.643 0.689 RESID 25 (C): C 173.806 173.806 175.638 -1.832 RESID 25 (C): CA 54.567 54.567 57.937 -3.370 RESID 25 (C): CB 45.295 45.295 26.336 18.959 RESID 25 (C): H 8.832 8.832 8.986 -0.154 RESID 26 (S): N 117.664 117.664 119.646 -1.982 RESID 26 (S): HA 4.648 4.648 4.518 0.130 RESID 26 (S): C 173.194 173.194 174.942 -1.748 RESID 26 (S): CA 58.458 58.458 58.424 0.034 RESID 26 (S): CB 64.218 64.218 64.086 0.132 RESID 26 (S): H 8.550 8.550 8.501 0.049 RESID 27 (N): N 120.609 120.609 123.403 -2.794 RESID 27 (N): HA 4.954 4.954 4.887 0.067 RESID 27 (N): C 174.341 174.341 176.046 -1.705 RESID 27 (N): CA 53.498 53.498 52.161 1.337 RESID 27 (N): CB 39.401 39.401 38.244 1.157 RESID 27 (N): H 8.663 8.663 8.569 0.094 RESID 28 (G): N 109.128 109.128 109.582 -0.454 RESID 28 (G): CA 45.293 45.293 44.241 1.052 RESID 28 (G): H 8.232 8.232 7.773 0.459 RESID 29 (P): HA 4.573 4.573 4.390 0.183 RESID 29 (P): C 176.100 176.100 176.255 -0.155 RESID 29 (P): CA 63.446 63.446 63.137 0.309 RESID 29 (P): CB 32.141 32.141 32.090 0.051 RESID 30 (I): N 120.101 120.101 118.268 1.833 RESID 30 (I): HA 4.258 4.258 4.568 -0.310 RESID 30 (I): C 174.928 174.928 175.407 -0.479 RESID 30 (I): CA 61.164 61.164 60.249 0.915 RESID 30 (I): CB 39.008 39.008 37.961 1.047 RESID 30 (I): H 8.059 8.059 8.138 -0.079 RESID 31 (A): N 127.003 127.003 130.984 -3.981 RESID 31 (A): HA 4.432 4.432 4.348 0.084 RESID 31 (A): C 176.355 176.355 177.621 -1.266 RESID 31 (A): CA 52.896 52.896 53.379 -0.483 RESID 31 (A): CB 19.465 19.465 19.584 -0.119 RESID 31 (A): H 8.303 8.303 8.864 -0.561 RESID 32 (R): N 118.980 118.980 118.172 0.808 RESID 32 (R): HA 4.479 4.479 4.801 -0.322 RESID 32 (R): CA 53.593 53.593 52.960 0.633 RESID 32 (R): CB 30.351 30.351 29.631 0.720 RESID 32 (R): H 7.910 7.910 8.197 -0.287 RESID 33 (P): HA 4.389 4.389 4.959 -0.570 RESID 33 (P): C 175.947 175.947 177.227 -1.280 RESID 33 (P): CA 64.559 64.559 64.140 0.419 RESID 33 (P): CB 31.935 31.935 32.092 -0.157 RESID 34 (W): N 116.547 116.547 118.032 -1.485 RESID 34 (W): HA 4.770 4.770 4.585 0.185 RESID 34 (W): C 175.488 175.488 177.381 -1.893 RESID 34 (W): CA 57.887 57.887 59.102 -1.215 RESID 34 (W): CB 28.588 28.588 29.281 -0.693 RESID 34 (W): H 7.479 7.479 8.211 -0.732 RESID 35 (E): N 120.618 120.618 116.363 4.255 RESID 35 (E): HA 4.382 4.382 4.438 -0.056 RESID 35 (E): C 174.902 174.902 177.151 -2.249 RESID 35 (E): CA 56.567 56.567 56.896 -0.329 RESID 35 (E): CB 29.320 29.320 30.842 -1.522 RESID 35 (E): H 7.817 7.817 7.825 -0.008 RESID 36 (M): N 119.553 119.553 119.946 -0.393 RESID 36 (M): HA 4.535 4.535 4.650 -0.115 RESID 36 (M): C 175.182 175.182 174.537 0.645 RESID 36 (M): CA 56.026 56.026 54.794 1.232 RESID 36 (M): CB 33.032 33.032 34.270 -1.238 RESID 36 (M): H 8.132 8.132 7.675 0.457 RESID 37 (M): N 120.609 120.609 126.519 -5.910 RESID 37 (M): HA 4.629 4.629 4.472 0.157 RESID 37 (M): C 175.081 175.081 175.718 -0.637 RESID 37 (M): CA 56.043 56.043 55.508 0.535 RESID 37 (M): CB 33.041 33.041 31.905 1.136 RESID 37 (M): H 8.289 8.289 8.830 -0.541 RESID 38 (V): N 119.594 119.594 123.134 -3.540 RESID 38 (V): HA 4.338 4.338 4.467 -0.129 RESID 38 (V): C 175.335 175.335 175.265 0.070 RESID 38 (V): CA 62.647 62.647 59.778 2.869 RESID 38 (V): CB 32.887 32.887 29.949 2.938 RESID 38 (V): H 8.054 8.054 8.015 0.039 RESID 39 (G): N 111.351 111.351 112.577 -1.226 RESID 39 (G): C 172.429 172.429 173.841 -1.412 RESID 39 (G): CA 45.473 45.473 45.329 0.144 RESID 39 (G): H 8.329 8.329 8.013 0.316 RESID 40 (N): N 118.075 118.075 120.334 -2.259 RESID 40 (N): HA 4.945 4.945 4.875 0.070 RESID 40 (N): C 173.984 173.984 173.429 0.555 RESID 40 (N): CA 53.754 53.754 52.402 1.352 RESID 40 (N): CB 39.972 39.972 42.079 -2.107 RESID 40 (N): H 8.359 8.359 7.853 0.506 RESID 41 (C): N 120.609 120.609 118.711 1.898 RESID 41 (C): HA 5.538 5.538 4.748 0.790 RESID 41 (C): C 172.689 172.689 173.847 -1.158 RESID 41 (C): CA 56.317 56.317 58.145 -1.828 RESID 41 (C): CB 48.409 48.409 28.331 20.078 RESID 41 (C): H 8.653 8.653 8.652 0.001 RESID 42 (M): N 120.998 120.998 121.057 -0.059 RESID 42 (M): HA 5.164 5.164 4.778 0.386 RESID 42 (M): C 175.208 175.208 175.562 -0.354 RESID 42 (M): CA 54.853 54.853 53.845 1.008 RESID 42 (M): CB 37.960 37.960 37.033 0.927 RESID 42 (M): H 8.967 8.967 8.333 0.634 RESID 43 (C): N 122.297 122.297 118.588 3.709 RESID 43 (C): HA 5.505 5.505 4.382 1.123 RESID 43 (C): C 175.820 175.820 175.206 0.614 RESID 43 (C): CA 53.494 53.494 60.341 -6.847 RESID 43 (C): CB 35.707 35.707 26.875 8.832 RESID 43 (C): H 9.478 9.478 8.261 1.217 RESID 44 (G): N 114.932 114.932 108.855 6.077 RESID 44 (G): CA 45.625 45.625 43.839 1.786 RESID 44 (G): H 9.712 9.712 7.786 1.926 RESID 45 (P): HA 4.616 4.616 4.460 0.156 RESID 45 (P): C 175.386 175.386 176.351 -0.965 RESID 45 (P): CA 62.940 62.940 62.624 0.316 RESID 45 (P): CB 32.225 32.225 32.659 -0.434 RESID 46 (K): N 121.021 121.021 122.663 -1.642 RESID 46 (K): HA 4.278 4.278 4.272 0.006 RESID 46 (K): C 174.902 174.902 176.147 -1.245 RESID 46 (K): CA 56.807 56.807 56.801 0.006 RESID 46 (K): CB 33.533 33.533 32.745 0.788 RESID 46 (K): H 8.421 8.421 8.440 -0.019 N HA C CA CB H RESID 3 (E): 0.850 0.048 -1.800 0.299 0.068 0.101 RESID 4 (C): -1.787 -0.012 -1.453 -2.200 12.498 -0.325 RESID 5 (M): -2.056 0.020 -0.910 1.175 -0.480 0.298 RESID 6 (T): 2.931 -0.294 0.123 1.618 0.850 0.023 RESID 7 (D): 4.002 -0.204 -2.001 0.134 -1.581 0.208 RESID 8 (G): 1.353 ----- -1.632 0.082 ----- 0.927 RESID 9 (T): -2.862 -0.185 -1.638 0.936 0.526 0.190 RESID 10 (V): 0.639 0.606 -2.753 0.086 0.380 -0.014 RESID 11 (C): -2.016 0.043 -2.661 -2.636 18.190 -0.412 RESID 12 (Y): 0.293 0.131 -0.978 -0.968 -1.844 0.105 RESID 13 (I): -0.942 0.080 -1.041 -0.475 -0.181 -0.299 RESID 14 (H): -1.423 0.088 -1.142 0.001 -0.875 0.130 RESID 15 (N): -1.484 0.237 -0.266 0.126 0.380 0.233 RESID 16 (H): 0.692 0.439 -0.381 -0.658 0.153 -0.033 RESID 17 (N): 2.399 0.139 -0.858 0.248 0.044 0.633 RESID 18 (D): -3.124 0.229 1.304 -0.235 -1.569 0.005 RESID 19 (C): -0.819 0.172 -1.473 -3.409 6.965 -0.329 RESID 20 (C): -1.058 0.310 0.149 -3.194 11.869 0.529 RESID 21 (G): 2.785 ----- -1.116 1.259 ----- 1.008 RESID 22 (S): 7.138 0.102 -4.110 -0.098 2.040 1.030 RESID 23 (C): -0.814 0.243 -3.395 -3.757 12.373 0.002 RESID 24 (L): 4.188 0.089 -0.073 0.799 -1.027 -0.078 RESID 25 (C): -1.433 0.689 -1.832 -3.370 18.959 -0.154 RESID 26 (S): -1.982 0.130 -1.748 0.034 0.132 0.049 RESID 27 (N): -2.794 0.067 -1.705 1.337 1.157 0.094 RESID 28 (G): -0.454 ----- ----- 1.052 ----- 0.459 RESID 29 (P): ----- 0.183 -0.155 0.309 0.051 ----- RESID 30 (I): 1.833 -0.310 -0.479 0.915 1.047 -0.079 RESID 31 (A): -3.981 0.084 -1.266 -0.483 -0.119 -0.561 RESID 32 (R): 0.808 -0.322 ----- 0.633 0.720 -0.287 RESID 33 (P): ----- -0.570 -1.280 0.419 -0.157 ----- RESID 34 (W): -1.485 0.185 -1.893 -1.215 -0.693 -0.732 RESID 35 (E): 4.255 -0.056 -2.249 -0.329 -1.522 -0.008 RESID 36 (M): -0.393 -0.115 0.645 1.232 -1.238 0.457 RESID 37 (M): -5.910 0.157 -0.637 0.535 1.136 -0.541 RESID 38 (V): -3.540 -0.129 0.070 2.869 2.938 0.039 RESID 39 (G): -1.226 ----- -1.412 0.144 ----- 0.316 RESID 40 (N): -2.259 0.070 0.555 1.352 -2.107 0.506 RESID 41 (C): 1.898 0.790 -1.158 -1.828 20.078 0.001 RESID 42 (M): -0.059 0.386 -0.354 1.008 0.927 0.634 RESID 43 (C): 3.709 1.123 0.614 -6.847 8.832 1.217 RESID 44 (G): 6.077 ----- ----- 1.786 ----- 1.926 RESID 45 (P): ----- 0.156 -0.965 0.316 -0.434 ----- RESID 46 (K): -1.642 0.006 -1.245 0.006 0.788 -0.019 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 42 Average Difference: 0.030 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 50 Average Difference: -0.128 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 42 Average Difference: 1.061 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 1.770 ppm Count: 45 Average Difference: 0.234 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 6.537 ppm Count: 40 Average Difference: -2.733 +/- 6.014 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 42 Average Difference: -0.190 +/- 0.518 ppm