For BMRB entry 19811: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.592 4.115 RESID 2 (D): HA 4.798 4.798 4.974 -0.176 RESID 2 (D): CA 54.249 54.249 54.159 0.090 RESID 2 (D): CB 42.163 42.163 43.079 -0.916 RESID 2 (D): H 8.479 8.479 8.383 0.096 RESID 3 (T): N 109.876 109.876 111.951 -2.075 RESID 3 (T): HA 5.324 5.324 5.537 -0.213 RESID 3 (T): CA 59.553 59.553 60.238 -0.685 RESID 3 (T): CB 72.235 72.235 70.802 1.433 RESID 3 (T): H 7.857 7.857 7.584 0.273 RESID 4 (I): N 115.792 115.792 117.011 -1.219 RESID 4 (I): HA 4.464 4.464 4.587 -0.122 RESID 4 (I): CA 59.314 59.314 59.324 -0.010 RESID 4 (I): CB 41.940 41.940 41.352 0.588 RESID 4 (I): H 8.665 8.665 8.687 -0.022 RESID 5 (N): N 119.913 119.913 119.751 0.162 RESID 5 (N): HA 5.438 5.438 5.766 -0.328 RESID 5 (N): CA 51.594 51.594 51.543 0.051 RESID 5 (N): CB 41.031 41.031 40.902 0.129 RESID 5 (N): H 8.457 8.457 8.100 0.357 RESID 6 (I): N 122.674 122.674 121.734 0.940 RESID 6 (I): HA 5.035 5.035 4.630 0.405 RESID 6 (I): CA 57.857 57.857 59.084 -1.227 RESID 6 (I): CB 38.947 38.947 38.767 0.179 RESID 6 (I): H 9.426 9.426 8.526 0.900 RESID 7 (T): N 124.398 124.398 123.670 0.728 RESID 7 (T): HA 4.512 4.512 4.830 -0.318 RESID 7 (T): CA 62.639 62.639 61.916 0.723 RESID 7 (T): CB 69.074 69.074 69.179 -0.105 RESID 7 (T): H 9.152 9.152 9.140 0.012 RESID 8 (L): N 127.909 127.909 126.522 1.387 RESID 8 (L): HA 4.601 4.601 4.770 -0.169 RESID 8 (L): CA 53.537 53.537 52.105 1.432 RESID 8 (L): CB 39.928 39.928 43.185 -3.257 RESID 8 (L): H 8.992 8.992 7.982 1.010 RESID 9 (P): HA 4.419 4.419 4.390 0.029 RESID 9 (P): CA 65.184 65.184 64.726 0.458 RESID 9 (P): CB 31.999 31.999 31.752 0.247 RESID 10 (D): N 113.521 113.521 117.280 -3.759 RESID 10 (D): HA 4.490 4.490 4.640 -0.150 RESID 10 (D): CA 53.129 53.129 54.474 -1.345 RESID 10 (D): CB 39.986 39.986 41.012 -1.026 RESID 10 (D): H 7.678 7.678 8.143 -0.465 RESID 11 (G): N 108.658 108.658 106.978 1.680 RESID 11 (G): CA 45.218 45.218 44.934 0.284 RESID 11 (G): H 8.376 8.376 7.691 0.685 RESID 12 (K): N 121.449 121.449 119.194 2.255 RESID 12 (K): HA 4.331 4.331 4.646 -0.315 RESID 12 (K): CA 56.660 56.660 55.311 1.349 RESID 12 (K): CB 33.199 33.199 33.648 -0.449 RESID 12 (K): H 7.766 7.766 7.785 -0.019 RESID 13 (T): N 113.928 113.928 112.814 1.114 RESID 13 (T): HA 5.193 5.193 5.679 -0.486 RESID 13 (T): CA 61.734 61.734 60.001 1.733 RESID 13 (T): CB 71.481 71.481 70.709 0.772 RESID 13 (T): H 8.248 8.248 8.201 0.047 RESID 14 (L): N 128.446 128.446 123.699 4.747 RESID 14 (L): HA 4.739 4.739 4.863 -0.124 RESID 14 (L): CA 53.403 53.403 53.949 -0.546 RESID 14 (L): CB 45.480 45.480 46.042 -0.562 RESID 14 (L): H 9.270 9.270 8.379 0.891 RESID 15 (T): N 123.048 123.048 118.393 4.655 RESID 15 (T): HA 5.191 5.191 5.306 -0.115 RESID 15 (T): CA 61.986 61.986 61.122 0.864 RESID 15 (T): CB 70.339 70.339 69.781 0.557 RESID 15 (T): H 8.759 8.759 8.166 0.593 RESID 16 (L): N 125.874 125.874 127.653 -1.779 RESID 16 (L): HA 4.770 4.770 4.802 -0.032 RESID 16 (L): CA 53.222 53.222 53.393 -0.171 RESID 16 (L): CB 45.322 45.322 46.616 -1.294 RESID 16 (L): H 8.551 8.551 8.864 -0.313 RESID 17 (T): N 117.080 117.080 120.335 -3.255 RESID 17 (T): HA 4.629 4.629 5.267 -0.638 RESID 17 (T): CA 61.950 61.950 61.499 0.451 RESID 17 (T): CB 69.202 69.202 69.101 0.101 RESID 17 (T): H 8.342 8.342 8.261 0.081 RESID 18 (V): N 116.699 116.699 121.745 -5.046 RESID 18 (V): HA 3.910 3.910 4.185 -0.275 RESID 18 (V): CA 58.565 58.565 59.110 -0.545 RESID 18 (V): CB 35.910 35.910 34.760 1.150 RESID 18 (V): H 8.131 8.131 8.833 -0.702 RESID 19 (T): N 110.389 110.389 107.445 2.944 RESID 19 (T): HA 4.807 4.807 4.916 -0.109 RESID 19 (T): CA 58.916 58.916 58.559 0.356 RESID 19 (T): CB 68.674 68.674 69.591 -0.917 RESID 19 (T): H 6.219 6.219 7.617 -1.398 RESID 20 (P): HA 4.382 4.382 4.409 -0.027 RESID 20 (P): CA 65.110 65.110 64.832 0.278 RESID 20 (P): CB 31.996 31.996 31.912 0.084 RESID 21 (E): N 113.087 113.087 115.813 -2.726 RESID 21 (E): HA 4.350 4.350 4.323 0.027 RESID 21 (E): CA 56.513 56.513 56.250 0.263 RESID 21 (E): CB 29.153 29.153 29.680 -0.527 RESID 21 (E): H 7.960 7.960 8.391 -0.431 RESID 22 (F): N 123.828 123.828 119.522 4.306 RESID 22 (F): HA 4.518 4.518 4.554 -0.036 RESID 22 (F): CA 58.778 58.778 58.488 0.290 RESID 22 (F): CB 40.224 40.224 40.085 0.139 RESID 22 (F): H 7.724 7.724 7.749 -0.025 RESID 23 (T): N 114.031 114.031 114.151 -0.120 RESID 23 (T): HA 4.791 4.791 4.453 0.338 RESID 23 (T): CA 60.340 60.340 60.746 -0.406 RESID 23 (T): CB 71.791 71.791 70.362 1.429 RESID 23 (T): H 8.504 8.504 8.263 0.241 RESID 24 (V): N 122.541 122.541 120.461 2.080 RESID 24 (V): HA 3.427 3.427 3.730 -0.303 RESID 24 (V): CA 66.745 66.745 66.962 -0.216 RESID 24 (V): CB 30.735 30.735 31.338 -0.603 RESID 24 (V): H 8.918 8.918 8.270 0.648 RESID 25 (K): N 121.079 121.079 119.386 1.693 RESID 25 (K): HA 3.912 3.912 3.982 -0.070 RESID 25 (K): CA 59.950 59.950 59.826 0.124 RESID 25 (K): CB 32.824 32.824 32.224 0.600 RESID 25 (K): H 8.622 8.622 8.185 0.437 RESID 26 (E): N 118.646 118.646 120.391 -1.745 RESID 26 (E): HA 3.859 3.859 4.316 -0.457 RESID 26 (E): CA 59.012 59.012 59.492 -0.480 RESID 26 (E): CB 29.344 29.344 29.441 -0.097 RESID 26 (E): H 7.734 7.734 7.499 0.235 RESID 27 (L): N 122.155 122.155 120.387 1.768 RESID 27 (L): HA 4.136 4.136 4.184 -0.048 RESID 27 (L): CA 58.226 58.226 58.099 0.128 RESID 27 (L): CB 41.986 41.986 42.060 -0.074 RESID 27 (L): H 8.000 8.000 8.249 -0.249 RESID 28 (A): N 121.362 121.362 120.208 1.154 RESID 28 (A): HA 3.837 3.837 4.069 -0.232 RESID 28 (A): CA 55.872 55.872 55.048 0.824 RESID 28 (A): CB 17.902 17.902 18.263 -0.361 RESID 28 (A): H 8.899 8.899 7.847 1.052 RESID 29 (E): N 116.582 116.582 117.870 -1.288 RESID 29 (E): HA 3.814 3.814 4.066 -0.252 RESID 29 (E): CA 59.849 59.849 58.737 1.112 RESID 29 (E): CB 29.185 29.185 29.226 -0.041 RESID 29 (E): H 8.437 8.437 8.006 0.431 RESID 30 (E): N 121.430 121.430 120.355 1.075 RESID 30 (E): HA 4.293 4.293 4.193 0.100 RESID 30 (E): CA 58.829 58.829 59.270 -0.441 RESID 30 (E): CB 28.720 28.720 29.601 -0.881 RESID 30 (E): H 7.877 7.877 7.888 -0.011 RESID 31 (I): N 119.644 119.644 120.325 -0.681 RESID 31 (I): HA 3.289 3.289 3.883 -0.594 RESID 31 (I): CA 65.937 65.937 63.082 2.855 RESID 31 (I): CB 38.338 38.338 38.073 0.265 RESID 31 (I): H 8.438 8.438 7.472 0.966 RESID 32 (A): N 120.190 120.190 121.609 -1.419 RESID 32 (A): HA 3.637 3.637 4.164 -0.527 RESID 32 (A): CA 56.071 56.071 54.689 1.382 RESID 32 (A): CB 17.287 17.287 18.219 -0.932 RESID 32 (A): H 8.609 8.609 7.837 0.772 RESID 33 (R): N 116.846 116.846 118.033 -1.187 RESID 33 (R): HA 4.085 4.085 4.067 0.018 RESID 33 (R): CA 59.367 59.367 58.970 0.397 RESID 33 (R): CB 30.575 30.575 30.404 0.171 RESID 33 (R): H 7.817 7.817 7.666 0.151 RESID 34 (R): N 118.212 118.212 117.470 0.742 RESID 34 (R): HA 4.078 4.078 4.173 -0.095 RESID 34 (R): CA 58.321 58.321 58.180 0.141 RESID 34 (R): CB 29.771 29.771 29.912 -0.141 RESID 34 (R): H 7.922 7.922 7.929 -0.007 RESID 35 (L): N 115.523 115.523 118.705 -3.182 RESID 35 (L): HA 4.426 4.426 4.499 -0.073 RESID 35 (L): CA 54.601 54.601 55.113 -0.512 RESID 35 (L): CB 42.895 42.895 43.414 -0.519 RESID 35 (L): H 7.999 7.999 7.588 0.411 RESID 36 (G): N 110.277 110.277 108.195 2.082 RESID 36 (G): CA 46.906 46.906 45.113 1.793 RESID 36 (G): H 7.864 7.864 8.052 -0.188 RESID 37 (L): N 119.310 119.310 119.580 -0.270 RESID 37 (L): HA 4.691 4.691 4.803 -0.112 RESID 37 (L): CA 52.642 52.642 53.107 -0.465 RESID 37 (L): CB 45.355 45.355 45.196 0.159 RESID 37 (L): H 8.025 8.025 8.097 -0.072 RESID 38 (S): N 115.906 115.906 115.771 0.135 RESID 38 (S): HA 4.955 4.955 4.914 0.041 RESID 38 (S): CA 55.376 55.376 55.631 -0.255 RESID 38 (S): CB 63.732 63.732 63.772 -0.040 RESID 38 (S): H 8.662 8.662 8.317 0.345 RESID 39 (P): HA 3.976 3.976 4.286 -0.310 RESID 39 (P): CA 65.434 65.434 64.523 0.911 RESID 39 (P): CB 31.527 31.527 32.015 -0.488 RESID 40 (E): N 115.609 115.609 114.869 0.740 RESID 40 (E): HA 4.115 4.115 4.169 -0.054 RESID 40 (E): CA 57.861 57.861 57.901 -0.040 RESID 40 (E): CB 28.842 28.842 29.535 -0.693 RESID 40 (E): H 8.455 8.455 8.504 -0.049 RESID 41 (D): N 118.239 118.239 119.124 -0.885 RESID 41 (D): HA 4.711 4.711 4.726 -0.015 RESID 41 (D): CA 54.862 54.862 55.989 -1.127 RESID 41 (D): CB 41.920 41.920 42.586 -0.666 RESID 41 (D): H 7.814 7.814 7.894 -0.080 RESID 42 (I): N 116.579 116.579 120.660 -4.081 RESID 42 (I): HA 4.305 4.305 4.400 -0.095 RESID 42 (I): CA 60.232 60.232 61.364 -1.132 RESID 42 (I): CB 39.070 39.070 38.778 0.292 RESID 42 (I): H 7.069 7.069 7.381 -0.312 RESID 43 (K): N 128.374 128.374 126.207 2.167 RESID 43 (K): HA 4.489 4.489 4.720 -0.231 RESID 43 (K): CA 54.924 54.924 54.561 0.363 RESID 43 (K): CB 35.322 35.322 35.885 -0.563 RESID 43 (K): H 8.709 8.709 8.815 -0.106 RESID 44 (L): N 126.700 126.700 127.534 -0.834 RESID 44 (L): HA 5.368 5.368 4.586 0.782 RESID 44 (L): CA 52.839 52.839 54.924 -2.085 RESID 44 (L): CB 44.529 44.529 43.088 1.441 RESID 44 (L): H 8.929 8.929 8.769 0.160 RESID 45 (T): N 112.945 112.945 120.455 -7.510 RESID 45 (T): HA 5.282 5.282 5.077 0.205 RESID 45 (T): CA 59.240 59.240 61.091 -1.851 RESID 45 (T): CB 72.146 72.146 69.876 2.269 RESID 45 (T): H 8.846 8.846 8.154 0.692 RESID 46 (H): N 120.347 120.347 124.728 -4.381 RESID 46 (H): HA 4.956 4.956 4.814 0.142 RESID 46 (H): CA 55.757 55.757 55.406 0.351 RESID 46 (H): CB 34.673 34.673 33.033 1.640 RESID 46 (H): H 8.620 8.620 8.958 -0.338 RESID 47 (N): N 128.187 128.187 125.608 2.579 RESID 47 (N): HA 4.178 4.178 4.310 -0.132 RESID 47 (N): CA 53.481 53.481 53.699 -0.218 RESID 47 (N): CB 36.888 36.888 36.726 0.162 RESID 47 (N): H 9.136 9.136 9.085 0.051 RESID 48 (G): N 103.028 103.028 105.104 -2.076 RESID 48 (G): CA 45.279 45.279 44.982 0.297 RESID 48 (G): H 8.633 8.633 8.563 0.070 RESID 49 (K): N 121.730 121.730 120.256 1.474 RESID 49 (K): HA 4.572 4.572 4.713 -0.141 RESID 49 (K): CA 54.677 54.677 54.783 -0.106 RESID 49 (K): CB 33.823 33.823 36.094 -2.272 RESID 49 (K): H 7.790 7.790 7.854 -0.064 RESID 50 (T): N 121.190 121.190 114.494 6.696 RESID 50 (T): HA 4.254 4.254 4.896 -0.642 RESID 50 (T): CA 63.304 63.304 61.207 2.097 RESID 50 (T): CB 68.732 68.732 69.879 -1.147 RESID 50 (T): H 8.735 8.735 8.398 0.337 RESID 51 (L): N 127.406 127.406 124.468 2.938 RESID 51 (L): HA 3.973 3.973 4.136 -0.163 RESID 51 (L): CA 54.125 54.125 53.877 0.248 RESID 51 (L): CB 41.715 41.715 43.502 -1.787 RESID 51 (L): H 8.586 8.586 8.113 0.473 RESID 52 (D): N 126.711 126.711 124.086 2.625 RESID 52 (D): HA 4.840 4.840 4.892 -0.052 RESID 52 (D): CA 51.377 51.377 51.503 -0.126 RESID 52 (D): CB 43.019 43.019 43.050 -0.031 RESID 52 (D): H 8.974 8.974 8.197 0.777 RESID 53 (P): HA 4.095 4.095 4.347 -0.252 RESID 53 (P): CA 64.240 64.240 64.462 -0.222 RESID 53 (P): CB 33.077 33.077 32.106 0.971 RESID 54 (S): N 110.024 110.024 112.963 -2.939 RESID 54 (S): HA 4.330 4.330 4.350 -0.020 RESID 54 (S): CA 59.971 59.971 59.493 0.478 RESID 54 (S): CB 63.881 63.881 63.428 0.452 RESID 54 (S): H 8.643 8.643 7.857 0.786 RESID 55 (L): N 123.514 123.514 120.271 3.243 RESID 55 (L): HA 4.645 4.645 4.560 0.085 RESID 55 (L): CA 50.579 50.579 54.108 -3.530 RESID 55 (L): CB 43.928 43.928 43.513 0.415 RESID 55 (L): H 7.722 7.722 7.348 0.374 RESID 56 (T): N 107.845 107.845 109.014 -1.169 RESID 56 (T): HA 4.921 4.921 4.562 0.359 RESID 56 (T): CA 60.266 60.266 61.099 -0.833 RESID 56 (T): CB 71.553 71.553 71.031 0.522 RESID 56 (T): H 8.335 8.335 8.097 0.238 RESID 57 (L): N 118.354 118.354 120.127 -1.773 RESID 57 (L): HA 3.992 3.992 4.586 -0.594 RESID 57 (L): CA 58.658 58.658 56.841 1.817 RESID 57 (L): CB 39.774 39.774 42.401 -2.627 RESID 57 (L): H 8.117 8.117 8.845 -0.728 RESID 58 (A): N 120.467 120.467 119.308 1.159 RESID 58 (A): HA 4.075 4.075 4.215 -0.140 RESID 58 (A): CA 55.047 55.047 53.875 1.172 RESID 58 (A): CB 18.267 18.267 18.419 -0.152 RESID 58 (A): H 8.730 8.730 8.345 0.385 RESID 59 (E): N 119.907 119.907 118.106 1.801 RESID 59 (E): HA 3.935 3.935 4.171 -0.236 RESID 59 (E): CA 58.914 58.914 57.922 0.992 RESID 59 (E): CB 29.623 29.623 29.792 -0.169 RESID 59 (E): H 7.890 7.890 8.349 -0.459 RESID 60 (Y): N 116.582 116.582 118.639 -2.057 RESID 60 (Y): HA 4.554 4.554 4.397 0.157 RESID 60 (Y): CA 59.463 59.463 58.732 0.731 RESID 60 (Y): CB 40.288 40.288 39.231 1.057 RESID 60 (Y): H 7.448 7.448 7.565 -0.117 RESID 61 (G): N 109.141 109.141 107.635 1.506 RESID 61 (G): CA 46.380 46.380 44.852 1.528 RESID 61 (G): H 8.067 8.067 7.726 0.341 RESID 62 (I): N 120.506 120.506 121.395 -0.889 RESID 62 (I): HA 3.614 3.614 4.195 -0.581 RESID 62 (I): CA 61.392 61.392 60.858 0.533 RESID 62 (I): CB 36.445 36.445 38.700 -2.255 RESID 62 (I): H 7.416 7.416 7.516 -0.100 RESID 63 (T): N 117.984 117.984 119.750 -1.766 RESID 63 (T): HA 4.528 4.528 4.841 -0.313 RESID 63 (T): CA 58.942 58.942 59.195 -0.253 RESID 63 (T): CB 68.304 68.304 69.029 -0.725 RESID 63 (T): H 7.408 7.408 8.254 -0.846 RESID 64 (P): HA 4.237 4.237 4.293 -0.056 RESID 64 (P): CA 64.568 64.568 62.875 1.693 RESID 64 (P): CB 31.861 31.861 31.970 -0.109 RESID 65 (G): N 112.539 112.539 112.108 0.431 RESID 65 (G): CA 44.719 44.719 45.041 -0.322 RESID 65 (G): H 9.286 9.286 8.267 1.019 RESID 66 (S): N 116.523 116.523 115.721 0.802 RESID 66 (S): HA 4.535 4.535 4.799 -0.264 RESID 66 (S): CA 60.415 60.415 57.242 3.173 RESID 66 (S): CB 64.604 64.604 65.597 -0.993 RESID 66 (S): H 7.822 7.822 8.047 -0.225 RESID 67 (T): N 118.238 118.238 115.591 2.647 RESID 67 (T): HA 5.342 5.342 4.394 0.948 RESID 67 (T): CA 62.059 62.059 61.852 0.207 RESID 67 (T): CB 70.858 70.858 68.969 1.889 RESID 67 (T): H 8.715 8.715 8.321 0.394 RESID 68 (I): N 126.891 126.891 127.552 -0.661 RESID 68 (I): HA 4.761 4.761 4.376 0.385 RESID 68 (I): CA 59.434 59.434 59.498 -0.064 RESID 68 (I): CB 40.783 40.783 37.348 3.435 RESID 68 (I): H 9.097 9.097 8.180 0.917 RESID 69 (T): N 120.333 120.333 120.481 -0.148 RESID 69 (T): HA 4.566 4.566 4.720 -0.154 RESID 69 (T): CA 63.014 63.014 60.995 2.019 RESID 69 (T): CB 70.043 70.043 69.639 0.404 RESID 69 (T): H 8.903 8.903 8.532 0.371 RESID 70 (L): N 126.490 126.490 122.621 3.869 RESID 70 (L): HA 4.984 4.984 5.216 -0.232 RESID 70 (L): CA 54.088 54.088 53.247 0.841 RESID 70 (L): CB 44.772 44.772 44.571 0.201 RESID 70 (L): H 8.191 8.191 7.815 0.376 RESID 71 (E): N 125.912 125.912 120.067 5.845 RESID 71 (E): HA 4.505 4.505 4.703 -0.198 RESID 71 (E): CA 54.828 54.828 55.572 -0.744 RESID 71 (E): CB 33.391 33.391 33.680 -0.289 RESID 71 (E): H 9.089 9.089 8.431 0.658 RESID 72 (I): N 123.229 123.229 122.737 0.492 RESID 72 (I): HA 4.570 4.570 4.481 0.089 RESID 72 (I): CA 59.629 59.629 60.019 -0.390 RESID 72 (I): CB 38.376 38.376 39.745 -1.369 RESID 72 (I): H 8.526 8.526 8.520 0.006 RESID 73 (K): N 129.392 129.392 127.495 1.897 RESID 73 (K): HA 4.178 4.178 4.626 -0.448 RESID 73 (K): CA 56.564 56.564 55.396 1.168 RESID 73 (K): CB 33.320 33.320 33.627 -0.306 RESID 73 (K): H 8.837 8.837 8.247 0.590 RESID 74 (K): N 123.476 123.476 121.975 1.501 RESID 74 (K): HA 4.255 4.255 4.431 -0.176 RESID 74 (K): CA 56.000 56.000 55.775 0.225 RESID 74 (K): CB 33.223 33.223 33.955 -0.732 RESID 74 (K): H 8.266 8.266 8.389 -0.123 RESID 75 (K): N 124.450 124.450 121.287 3.163 RESID 75 (K): HA 4.245 4.245 4.515 -0.270 RESID 75 (K): CA 56.677 56.677 56.114 0.563 RESID 75 (K): CB 32.876 32.876 33.274 -0.398 RESID 75 (K): H 8.572 8.572 8.508 0.064 RESID 76 (G): N 110.666 110.666 109.397 1.269 RESID 76 (G): CA 45.330 45.330 45.178 0.152 RESID 76 (G): H 8.549 8.549 8.453 0.096 RESID 77 (G): N 108.740 108.740 108.685 0.055 RESID 77 (G): CA 45.300 45.300 44.787 0.513 RESID 77 (G): H 8.332 8.332 8.486 -0.154 RESID 78 (L): N 121.371 121.371 123.273 -1.902 RESID 78 (L): HA 4.263 4.263 4.440 -0.177 RESID 78 (L): CA 55.127 55.127 55.426 -0.299 RESID 78 (L): CB 42.290 42.290 42.694 -0.404 RESID 78 (L): H 8.165 8.165 8.597 -0.432 N HA C CA CB H RESID 3 (T): -2.075 -0.213 ----- -0.685 1.433 0.273 RESID 4 (I): -1.219 -0.122 ----- -0.010 0.588 -0.022 RESID 5 (N): 0.162 -0.328 ----- 0.051 0.129 0.357 RESID 6 (I): 0.940 0.405 ----- -1.227 0.179 0.900 RESID 7 (T): 0.728 -0.318 ----- 0.723 -0.105 0.012 RESID 8 (L): 1.387 -0.169 ----- 1.432 -3.257 1.010 RESID 9 (P): ----- 0.029 ----- 0.458 0.247 ----- RESID 10 (D): -3.759 -0.150 ----- -1.345 -1.026 -0.465 RESID 11 (G): 1.680 ----- ----- 0.284 ----- 0.685 RESID 12 (K): 2.255 -0.315 ----- 1.349 -0.449 -0.019 RESID 13 (T): 1.114 -0.486 ----- 1.733 0.772 0.047 RESID 14 (L): 4.747 -0.124 ----- -0.546 -0.562 0.891 RESID 15 (T): 4.655 -0.115 ----- 0.864 0.557 0.593 RESID 16 (L): -1.779 -0.032 ----- -0.171 -1.294 -0.313 RESID 17 (T): -3.255 -0.638 ----- 0.451 0.101 0.081 RESID 18 (V): -5.046 -0.275 ----- -0.545 1.150 -0.702 RESID 19 (T): 2.944 -0.109 ----- 0.356 -0.917 -1.398 RESID 20 (P): ----- -0.027 ----- 0.278 0.084 ----- RESID 21 (E): -2.726 0.027 ----- 0.263 -0.527 -0.431 RESID 22 (F): 4.306 -0.036 ----- 0.290 0.139 -0.025 RESID 23 (T): -0.120 0.338 ----- -0.406 1.429 0.241 RESID 24 (V): 2.080 -0.303 ----- -0.216 -0.603 0.648 RESID 25 (K): 1.693 -0.070 ----- 0.124 0.600 0.437 RESID 26 (E): -1.745 -0.457 ----- -0.480 -0.097 0.235 RESID 27 (L): 1.768 -0.048 ----- 0.128 -0.074 -0.249 RESID 28 (A): 1.154 -0.232 ----- 0.824 -0.361 1.052 RESID 29 (E): -1.288 -0.252 ----- 1.112 -0.041 0.431 RESID 30 (E): 1.075 0.100 ----- -0.441 -0.881 -0.011 RESID 31 (I): -0.681 -0.594 ----- 2.855 0.265 0.966 RESID 32 (A): -1.419 -0.527 ----- 1.382 -0.932 0.772 RESID 33 (R): -1.187 0.018 ----- 0.397 0.171 0.151 RESID 34 (R): 0.742 -0.095 ----- 0.141 -0.141 -0.007 RESID 35 (L): -3.182 -0.073 ----- -0.512 -0.519 0.411 RESID 36 (G): 2.082 ----- ----- 1.793 ----- -0.188 RESID 37 (L): -0.270 -0.112 ----- -0.465 0.159 -0.072 RESID 38 (S): 0.135 0.041 ----- -0.255 -0.040 0.345 RESID 39 (P): ----- -0.310 ----- 0.911 -0.488 ----- RESID 40 (E): 0.740 -0.054 ----- -0.040 -0.693 -0.049 RESID 41 (D): -0.885 -0.015 ----- -1.127 -0.666 -0.080 RESID 42 (I): -4.081 -0.095 ----- -1.132 0.292 -0.312 RESID 43 (K): 2.167 -0.231 ----- 0.363 -0.563 -0.106 RESID 44 (L): -0.834 0.782 ----- -2.085 1.441 0.160 RESID 45 (T): -7.510 0.205 ----- -1.851 2.269 0.692 RESID 46 (H): -4.381 0.142 ----- 0.351 1.640 -0.338 RESID 47 (N): 2.579 -0.132 ----- -0.218 0.162 0.051 RESID 48 (G): -2.076 ----- ----- 0.297 ----- 0.070 RESID 49 (K): 1.474 -0.141 ----- -0.106 -2.272 -0.064 RESID 50 (T): 6.696 -0.642 ----- 2.097 -1.147 0.337 RESID 51 (L): 2.938 -0.163 ----- 0.248 -1.787 0.473 RESID 52 (D): 2.625 -0.052 ----- -0.126 -0.031 0.777 RESID 53 (P): ----- -0.252 ----- -0.222 0.971 ----- RESID 54 (S): -2.939 -0.020 ----- 0.478 0.452 0.786 RESID 55 (L): 3.243 0.085 ----- -3.530 0.415 0.374 RESID 56 (T): -1.169 0.359 ----- -0.833 0.522 0.238 RESID 57 (L): -1.773 -0.594 ----- 1.817 -2.627 -0.728 RESID 58 (A): 1.159 -0.140 ----- 1.172 -0.152 0.385 RESID 59 (E): 1.801 -0.236 ----- 0.992 -0.169 -0.459 RESID 60 (Y): -2.057 0.157 ----- 0.731 1.057 -0.117 RESID 61 (G): 1.506 ----- ----- 1.528 ----- 0.341 RESID 62 (I): -0.889 -0.581 ----- 0.533 -2.255 -0.100 RESID 63 (T): -1.766 -0.313 ----- -0.253 -0.725 -0.846 RESID 64 (P): ----- -0.056 ----- 1.693 -0.109 ----- RESID 65 (G): 0.431 ----- ----- -0.322 ----- 1.019 RESID 66 (S): 0.802 -0.264 ----- 3.173 -0.993 -0.225 RESID 67 (T): 2.647 0.948 ----- 0.207 1.889 0.394 RESID 68 (I): -0.661 0.385 ----- -0.064 3.435 0.917 RESID 69 (T): -0.148 -0.154 ----- 2.019 0.404 0.371 RESID 70 (L): 3.869 -0.232 ----- 0.841 0.201 0.376 RESID 71 (E): 5.845 -0.198 ----- -0.744 -0.289 0.658 RESID 72 (I): 0.492 0.089 ----- -0.390 -1.369 0.006 RESID 73 (K): 1.897 -0.448 ----- 1.168 -0.306 0.590 RESID 74 (K): 1.501 -0.176 ----- 0.225 -0.732 -0.123 RESID 75 (K): 3.163 -0.270 ----- 0.563 -0.398 0.064 RESID 76 (G): 1.269 ----- ----- 0.152 ----- 0.096 RESID 77 (G): 0.055 ----- ----- 0.513 ----- -0.154 RESID 78 (L): -1.902 -0.177 ----- -0.299 -0.404 -0.432 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 72 Average Difference: -0.359 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 84 Average Difference: 0.077 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 77 Average Difference: -0.244 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 70 Average Difference: 0.111 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 72 Average Difference: -0.163 +/- 0.479 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 119.068 2.639 RESID 2 (D): HA 4.798 4.798 4.825 -0.027 RESID 2 (D): CA 54.249 54.249 54.243 0.006 RESID 2 (D): CB 42.163 42.163 43.971 -1.808 RESID 2 (D): H 8.479 8.479 8.464 0.015 RESID 3 (T): N 109.876 109.876 112.714 -2.838 RESID 3 (T): HA 5.324 5.324 5.335 -0.011 RESID 3 (T): CA 59.553 59.553 60.648 -1.095 RESID 3 (T): CB 72.235 72.235 70.685 1.550 RESID 3 (T): H 7.857 7.857 7.598 0.259 RESID 4 (I): N 115.792 115.792 116.398 -0.606 RESID 4 (I): HA 4.464 4.464 4.551 -0.087 RESID 4 (I): CA 59.314 59.314 59.484 -0.170 RESID 4 (I): CB 41.940 41.940 41.205 0.736 RESID 4 (I): H 8.665 8.665 8.793 -0.128 RESID 5 (N): N 119.913 119.913 119.117 0.796 RESID 5 (N): HA 5.438 5.438 5.856 -0.418 RESID 5 (N): CA 51.594 51.594 51.511 0.083 RESID 5 (N): CB 41.031 41.031 41.739 -0.708 RESID 5 (N): H 8.457 8.457 8.034 0.423 RESID 6 (I): N 122.674 122.674 122.080 0.594 RESID 6 (I): HA 5.035 5.035 4.310 0.725 RESID 6 (I): CA 57.857 57.857 60.985 -3.128 RESID 6 (I): CB 38.947 38.947 40.510 -1.563 RESID 6 (I): H 9.426 9.426 8.409 1.017 RESID 7 (T): N 124.398 124.398 123.592 0.806 RESID 7 (T): HA 4.512 4.512 4.626 -0.114 RESID 7 (T): CA 62.639 62.639 61.944 0.695 RESID 7 (T): CB 69.074 69.074 69.792 -0.718 RESID 7 (T): H 9.152 9.152 8.540 0.612 RESID 8 (L): N 127.909 127.909 126.914 0.995 RESID 8 (L): HA 4.601 4.601 4.788 -0.187 RESID 8 (L): CA 53.537 53.537 51.773 1.764 RESID 8 (L): CB 39.928 39.928 44.067 -4.139 RESID 8 (L): H 8.992 8.992 7.921 1.071 RESID 9 (P): HA 4.419 4.419 4.383 0.036 RESID 9 (P): CA 65.184 65.184 65.078 0.106 RESID 9 (P): CB 31.999 31.999 31.606 0.393 RESID 10 (D): N 113.521 113.521 117.346 -3.825 RESID 10 (D): HA 4.490 4.490 4.638 -0.148 RESID 10 (D): CA 53.129 53.129 54.506 -1.377 RESID 10 (D): CB 39.986 39.986 41.010 -1.024 RESID 10 (D): H 7.678 7.678 8.155 -0.477 RESID 11 (G): N 108.658 108.658 106.894 1.764 RESID 11 (G): CA 45.218 45.218 44.927 0.291 RESID 11 (G): H 8.376 8.376 7.695 0.681 RESID 12 (K): N 121.449 121.449 119.475 1.974 RESID 12 (K): HA 4.331 4.331 4.675 -0.344 RESID 12 (K): CA 56.660 56.660 55.213 1.447 RESID 12 (K): CB 33.199 33.199 33.706 -0.507 RESID 12 (K): H 7.766 7.766 7.764 0.002 RESID 13 (T): N 113.928 113.928 113.113 0.815 RESID 13 (T): HA 5.193 5.193 5.488 -0.295 RESID 13 (T): CA 61.734 61.734 60.331 1.403 RESID 13 (T): CB 71.481 71.481 70.857 0.624 RESID 13 (T): H 8.248 8.248 8.230 0.018 RESID 14 (L): N 128.446 128.446 122.190 6.256 RESID 14 (L): HA 4.739 4.739 4.730 0.009 RESID 14 (L): CA 53.403 53.403 54.058 -0.655 RESID 14 (L): CB 45.480 45.480 45.881 -0.401 RESID 14 (L): H 9.270 9.270 8.230 1.040 RESID 15 (T): N 123.048 123.048 118.784 4.264 RESID 15 (T): HA 5.191 5.191 5.260 -0.069 RESID 15 (T): CA 61.986 61.986 61.406 0.580 RESID 15 (T): CB 70.339 70.339 69.638 0.702 RESID 15 (T): H 8.759 8.759 8.223 0.536 RESID 16 (L): N 125.874 125.874 127.121 -1.247 RESID 16 (L): HA 4.770 4.770 4.885 -0.115 RESID 16 (L): CA 53.222 53.222 53.277 -0.055 RESID 16 (L): CB 45.322 45.322 46.537 -1.215 RESID 16 (L): H 8.551 8.551 8.703 -0.152 RESID 17 (T): N 117.080 117.080 117.253 -0.173 RESID 17 (T): HA 4.629 4.629 5.015 -0.386 RESID 17 (T): CA 61.950 61.950 61.236 0.714 RESID 17 (T): CB 69.202 69.202 69.690 -0.488 RESID 17 (T): H 8.342 8.342 8.040 0.302 RESID 18 (V): N 116.699 116.699 121.576 -4.877 RESID 18 (V): HA 3.910 3.910 4.395 -0.485 RESID 18 (V): CA 58.565 58.565 60.127 -1.562 RESID 18 (V): CB 35.910 35.910 33.904 2.006 RESID 18 (V): H 8.131 8.131 8.003 0.128 RESID 19 (T): N 110.389 110.389 112.295 -1.906 RESID 19 (T): HA 4.807 4.807 4.891 -0.084 RESID 19 (T): CA 58.916 58.916 58.662 0.254 RESID 19 (T): CB 68.674 68.674 70.046 -1.372 RESID 19 (T): H 6.219 6.219 7.773 -1.554 RESID 20 (P): HA 4.382 4.382 4.487 -0.105 RESID 20 (P): CA 65.110 65.110 64.236 0.874 RESID 20 (P): CB 31.996 31.996 32.003 -0.007 RESID 21 (E): N 113.087 113.087 116.561 -3.474 RESID 21 (E): HA 4.350 4.350 4.386 -0.036 RESID 21 (E): CA 56.513 56.513 55.903 0.610 RESID 21 (E): CB 29.153 29.153 29.947 -0.794 RESID 21 (E): H 7.960 7.960 8.282 -0.322 RESID 22 (F): N 123.828 123.828 120.037 3.791 RESID 22 (F): HA 4.518 4.518 4.751 -0.233 RESID 22 (F): CA 58.778 58.778 58.363 0.415 RESID 22 (F): CB 40.224 40.224 40.423 -0.199 RESID 22 (F): H 7.724 7.724 7.561 0.163 RESID 23 (T): N 114.031 114.031 113.288 0.743 RESID 23 (T): HA 4.791 4.791 4.520 0.271 RESID 23 (T): CA 60.340 60.340 60.361 -0.021 RESID 23 (T): CB 71.791 71.791 71.339 0.452 RESID 23 (T): H 8.504 8.504 7.927 0.577 RESID 24 (V): N 122.541 122.541 121.022 1.519 RESID 24 (V): HA 3.427 3.427 3.739 -0.312 RESID 24 (V): CA 66.745 66.745 66.879 -0.134 RESID 24 (V): CB 30.735 30.735 31.287 -0.552 RESID 24 (V): H 8.918 8.918 8.421 0.497 RESID 25 (K): N 121.079 121.079 119.251 1.828 RESID 25 (K): HA 3.912 3.912 4.015 -0.103 RESID 25 (K): CA 59.950 59.950 59.673 0.277 RESID 25 (K): CB 32.824 32.824 32.171 0.653 RESID 25 (K): H 8.622 8.622 8.306 0.316 RESID 26 (E): N 118.646 118.646 120.977 -2.331 RESID 26 (E): HA 3.859 3.859 4.349 -0.490 RESID 26 (E): CA 59.012 59.012 59.073 -0.061 RESID 26 (E): CB 29.344 29.344 29.499 -0.155 RESID 26 (E): H 7.734 7.734 7.487 0.247 RESID 27 (L): N 122.155 122.155 120.182 1.973 RESID 27 (L): HA 4.136 4.136 4.289 -0.153 RESID 27 (L): CA 58.226 58.226 58.165 0.061 RESID 27 (L): CB 41.986 41.986 42.198 -0.212 RESID 27 (L): H 8.000 8.000 8.473 -0.473 RESID 28 (A): N 121.362 121.362 120.305 1.057 RESID 28 (A): HA 3.837 3.837 4.073 -0.236 RESID 28 (A): CA 55.872 55.872 55.084 0.788 RESID 28 (A): CB 17.902 17.902 18.232 -0.330 RESID 28 (A): H 8.899 8.899 7.773 1.126 RESID 29 (E): N 116.582 116.582 117.851 -1.269 RESID 29 (E): HA 3.814 3.814 4.041 -0.227 RESID 29 (E): CA 59.849 59.849 58.807 1.042 RESID 29 (E): CB 29.185 29.185 29.182 0.003 RESID 29 (E): H 8.437 8.437 7.984 0.453 RESID 30 (E): N 121.430 121.430 120.273 1.157 RESID 30 (E): HA 4.293 4.293 4.209 0.084 RESID 30 (E): CA 58.829 58.829 59.062 -0.233 RESID 30 (E): CB 28.720 28.720 29.643 -0.923 RESID 30 (E): H 7.877 7.877 7.827 0.050 RESID 31 (I): N 119.644 119.644 120.392 -0.748 RESID 31 (I): HA 3.289 3.289 3.844 -0.555 RESID 31 (I): CA 65.937 65.937 63.312 2.625 RESID 31 (I): CB 38.338 38.338 38.160 0.178 RESID 31 (I): H 8.438 8.438 7.524 0.914 RESID 32 (A): N 120.190 120.190 121.386 -1.196 RESID 32 (A): HA 3.637 3.637 4.143 -0.506 RESID 32 (A): CA 56.071 56.071 54.584 1.487 RESID 32 (A): CB 17.287 17.287 18.266 -0.979 RESID 32 (A): H 8.609 8.609 7.938 0.671 RESID 33 (R): N 116.846 116.846 117.623 -0.777 RESID 33 (R): HA 4.085 4.085 4.047 0.038 RESID 33 (R): CA 59.367 59.367 59.034 0.333 RESID 33 (R): CB 30.575 30.575 30.416 0.159 RESID 33 (R): H 7.817 7.817 7.652 0.165 RESID 34 (R): N 118.212 118.212 117.369 0.843 RESID 34 (R): HA 4.078 4.078 4.244 -0.166 RESID 34 (R): CA 58.321 58.321 57.891 0.430 RESID 34 (R): CB 29.771 29.771 29.829 -0.058 RESID 34 (R): H 7.922 7.922 8.065 -0.143 RESID 35 (L): N 115.523 115.523 118.714 -3.191 RESID 35 (L): HA 4.426 4.426 4.547 -0.121 RESID 35 (L): CA 54.601 54.601 54.955 -0.354 RESID 35 (L): CB 42.895 42.895 42.374 0.521 RESID 35 (L): H 7.999 7.999 7.182 0.817 RESID 36 (G): N 110.277 110.277 108.033 2.244 RESID 36 (G): CA 46.906 46.906 45.494 1.412 RESID 36 (G): H 7.864 7.864 8.037 -0.173 RESID 37 (L): N 119.310 119.310 117.701 1.609 RESID 37 (L): HA 4.691 4.691 4.681 0.010 RESID 37 (L): CA 52.642 52.642 53.456 -0.814 RESID 37 (L): CB 45.355 45.355 44.873 0.482 RESID 37 (L): H 8.025 8.025 7.503 0.521 RESID 38 (S): N 115.906 115.906 114.871 1.035 RESID 38 (S): HA 4.955 4.955 4.907 0.048 RESID 38 (S): CA 55.376 55.376 54.466 0.910 RESID 38 (S): CB 63.732 63.732 64.653 -0.921 RESID 38 (S): H 8.662 8.662 8.356 0.306 RESID 39 (P): HA 3.976 3.976 4.346 -0.370 RESID 39 (P): CA 65.434 65.434 64.170 1.264 RESID 39 (P): CB 31.527 31.527 31.819 -0.292 RESID 40 (E): N 115.609 115.609 114.960 0.649 RESID 40 (E): HA 4.115 4.115 4.238 -0.123 RESID 40 (E): CA 57.861 57.861 57.273 0.588 RESID 40 (E): CB 28.842 28.842 29.523 -0.681 RESID 40 (E): H 8.455 8.455 7.696 0.759 RESID 41 (D): N 118.239 118.239 117.023 1.216 RESID 41 (D): HA 4.711 4.711 4.856 -0.145 RESID 41 (D): CA 54.862 54.862 55.644 -0.782 RESID 41 (D): CB 41.920 41.920 43.466 -1.546 RESID 41 (D): H 7.814 7.814 7.946 -0.132 RESID 42 (I): N 116.579 116.579 120.281 -3.702 RESID 42 (I): HA 4.305 4.305 4.157 0.148 RESID 42 (I): CA 60.232 60.232 61.441 -1.208 RESID 42 (I): CB 39.070 39.070 38.388 0.682 RESID 42 (I): H 7.069 7.069 7.329 -0.260 RESID 43 (K): N 128.374 128.374 126.898 1.476 RESID 43 (K): HA 4.489 4.489 4.670 -0.181 RESID 43 (K): CA 54.924 54.924 54.988 -0.064 RESID 43 (K): CB 35.322 35.322 36.201 -0.879 RESID 43 (K): H 8.709 8.709 8.016 0.693 RESID 44 (L): N 126.700 126.700 124.840 1.860 RESID 44 (L): HA 5.368 5.368 4.667 0.701 RESID 44 (L): CA 52.839 52.839 54.278 -1.439 RESID 44 (L): CB 44.529 44.529 43.797 0.732 RESID 44 (L): H 8.929 8.929 8.920 0.009 RESID 45 (T): N 112.945 112.945 114.135 -1.190 RESID 45 (T): HA 5.282 5.282 5.443 -0.161 RESID 45 (T): CA 59.240 59.240 60.219 -0.979 RESID 45 (T): CB 72.146 72.146 71.311 0.835 RESID 45 (T): H 8.846 8.846 8.442 0.404 RESID 46 (H): N 120.347 120.347 124.041 -3.694 RESID 46 (H): HA 4.956 4.956 4.867 0.089 RESID 46 (H): CA 55.757 55.757 56.011 -0.254 RESID 46 (H): CB 34.673 34.673 32.173 2.500 RESID 46 (H): H 8.620 8.620 9.078 -0.458 RESID 47 (N): N 128.187 128.187 125.759 2.428 RESID 47 (N): HA 4.178 4.178 4.375 -0.197 RESID 47 (N): CA 53.481 53.481 54.284 -0.803 RESID 47 (N): CB 36.888 36.888 37.328 -0.440 RESID 47 (N): H 9.136 9.136 9.499 -0.363 RESID 48 (G): N 103.028 103.028 103.590 -0.562 RESID 48 (G): CA 45.279 45.279 45.025 0.254 RESID 48 (G): H 8.633 8.633 8.675 -0.042 RESID 49 (K): N 121.730 121.730 122.313 -0.583 RESID 49 (K): HA 4.572 4.572 4.651 -0.079 RESID 49 (K): CA 54.677 54.677 55.370 -0.694 RESID 49 (K): CB 33.823 33.823 34.157 -0.334 RESID 49 (K): H 7.790 7.790 7.787 0.003 RESID 50 (T): N 121.190 121.190 113.958 7.232 RESID 50 (T): HA 4.254 4.254 5.264 -1.010 RESID 50 (T): CA 63.304 63.304 60.632 2.672 RESID 50 (T): CB 68.732 68.732 70.125 -1.393 RESID 50 (T): H 8.735 8.735 8.351 0.384 RESID 51 (L): N 127.406 127.406 124.695 2.711 RESID 51 (L): HA 3.973 3.973 4.260 -0.287 RESID 51 (L): CA 54.125 54.125 54.186 -0.061 RESID 51 (L): CB 41.715 41.715 43.122 -1.407 RESID 51 (L): H 8.586 8.586 8.119 0.467 RESID 52 (D): N 126.711 126.711 125.027 1.684 RESID 52 (D): HA 4.840 4.840 4.958 -0.118 RESID 52 (D): CA 51.377 51.377 52.394 -1.017 RESID 52 (D): CB 43.019 43.019 42.539 0.480 RESID 52 (D): H 8.974 8.974 7.864 1.110 RESID 53 (P): HA 4.095 4.095 4.431 -0.336 RESID 53 (P): CA 64.240 64.240 64.292 -0.052 RESID 53 (P): CB 33.077 33.077 32.145 0.932 RESID 54 (S): N 110.024 110.024 113.628 -3.604 RESID 54 (S): HA 4.330 4.330 4.294 0.036 RESID 54 (S): CA 59.971 59.971 59.956 0.014 RESID 54 (S): CB 63.881 63.881 62.843 1.038 RESID 54 (S): H 8.643 8.643 8.556 0.087 RESID 55 (L): N 123.514 123.514 122.674 0.840 RESID 55 (L): HA 4.645 4.645 4.672 -0.027 RESID 55 (L): CA 50.579 50.579 54.081 -3.502 RESID 55 (L): CB 43.928 43.928 43.084 0.844 RESID 55 (L): H 7.722 7.722 7.444 0.278 RESID 56 (T): N 107.845 107.845 110.166 -2.321 RESID 56 (T): HA 4.921 4.921 4.581 0.340 RESID 56 (T): CA 60.266 60.266 60.947 -0.681 RESID 56 (T): CB 71.553 71.553 70.874 0.679 RESID 56 (T): H 8.335 8.335 7.992 0.343 RESID 57 (L): N 118.354 118.354 120.712 -2.358 RESID 57 (L): HA 3.992 3.992 4.589 -0.597 RESID 57 (L): CA 58.658 58.658 56.492 2.166 RESID 57 (L): CB 39.774 39.774 42.806 -3.033 RESID 57 (L): H 8.117 8.117 8.538 -0.421 RESID 58 (A): N 120.467 120.467 119.196 1.271 RESID 58 (A): HA 4.075 4.075 4.198 -0.123 RESID 58 (A): CA 55.047 55.047 53.826 1.221 RESID 58 (A): CB 18.267 18.267 18.626 -0.359 RESID 58 (A): H 8.730 8.730 8.393 0.337 RESID 59 (E): N 119.907 119.907 117.190 2.717 RESID 59 (E): HA 3.935 3.935 4.266 -0.331 RESID 59 (E): CA 58.914 58.914 57.120 1.794 RESID 59 (E): CB 29.623 29.623 29.609 0.014 RESID 59 (E): H 7.890 7.890 8.408 -0.518 RESID 60 (Y): N 116.582 116.582 119.152 -2.570 RESID 60 (Y): HA 4.554 4.554 4.466 0.088 RESID 60 (Y): CA 59.463 59.463 58.629 0.834 RESID 60 (Y): CB 40.288 40.288 39.341 0.947 RESID 60 (Y): H 7.448 7.448 7.485 -0.037 RESID 61 (G): N 109.141 109.141 108.025 1.116 RESID 61 (G): CA 46.380 46.380 44.964 1.416 RESID 61 (G): H 8.067 8.067 7.897 0.170 RESID 62 (I): N 120.506 120.506 121.425 -0.919 RESID 62 (I): HA 3.614 3.614 4.407 -0.793 RESID 62 (I): CA 61.392 61.392 60.953 0.439 RESID 62 (I): CB 36.445 36.445 38.628 -2.183 RESID 62 (I): H 7.416 7.416 7.741 -0.325 RESID 63 (T): N 117.984 117.984 119.383 -1.399 RESID 63 (T): HA 4.528 4.528 4.877 -0.349 RESID 63 (T): CA 58.942 58.942 58.777 0.165 RESID 63 (T): CB 68.304 68.304 69.583 -1.279 RESID 63 (T): H 7.408 7.408 8.263 -0.855 RESID 64 (P): HA 4.237 4.237 4.273 -0.036 RESID 64 (P): CA 64.568 64.568 62.923 1.645 RESID 64 (P): CB 31.861 31.861 31.890 -0.029 RESID 65 (G): N 112.539 112.539 109.864 2.675 RESID 65 (G): CA 44.719 44.719 45.029 -0.310 RESID 65 (G): H 9.286 9.286 8.476 0.810 RESID 66 (S): N 116.523 116.523 116.124 0.399 RESID 66 (S): HA 4.535 4.535 4.763 -0.228 RESID 66 (S): CA 60.415 60.415 56.586 3.829 RESID 66 (S): CB 64.604 64.604 64.819 -0.215 RESID 66 (S): H 7.822 7.822 7.912 -0.090 RESID 67 (T): N 118.238 118.238 117.286 0.952 RESID 67 (T): HA 5.342 5.342 4.380 0.962 RESID 67 (T): CA 62.059 62.059 61.875 0.184 RESID 67 (T): CB 70.858 70.858 69.102 1.756 RESID 67 (T): H 8.715 8.715 8.287 0.428 RESID 68 (I): N 126.891 126.891 127.190 -0.299 RESID 68 (I): HA 4.761 4.761 4.073 0.688 RESID 68 (I): CA 59.434 59.434 60.402 -0.968 RESID 68 (I): CB 40.783 40.783 39.760 1.023 RESID 68 (I): H 9.097 9.097 7.990 1.107 RESID 69 (T): N 120.333 120.333 118.536 1.797 RESID 69 (T): HA 4.566 4.566 4.582 -0.016 RESID 69 (T): CA 63.014 63.014 61.058 1.956 RESID 69 (T): CB 70.043 70.043 69.670 0.373 RESID 69 (T): H 8.903 8.903 8.076 0.827 RESID 70 (L): N 126.490 126.490 126.607 -0.117 RESID 70 (L): HA 4.984 4.984 4.807 0.177 RESID 70 (L): CA 54.088 54.088 54.188 -0.100 RESID 70 (L): CB 44.772 44.772 45.502 -0.730 RESID 70 (L): H 8.191 8.191 7.952 0.238 RESID 71 (E): N 125.912 125.912 123.727 2.185 RESID 71 (E): HA 4.505 4.505 4.792 -0.287 RESID 71 (E): CA 54.828 54.828 55.008 -0.180 RESID 71 (E): CB 33.391 33.391 33.906 -0.515 RESID 71 (E): H 9.089 9.089 8.169 0.920 RESID 72 (I): N 123.229 123.229 121.606 1.623 RESID 72 (I): HA 4.570 4.570 4.318 0.252 RESID 72 (I): CA 59.629 59.629 60.467 -0.838 RESID 72 (I): CB 38.376 38.376 39.778 -1.402 RESID 72 (I): H 8.526 8.526 8.428 0.098 RESID 73 (K): N 129.392 129.392 127.588 1.804 RESID 73 (K): HA 4.178 4.178 4.618 -0.440 RESID 73 (K): CA 56.564 56.564 55.417 1.147 RESID 73 (K): CB 33.320 33.320 34.085 -0.765 RESID 73 (K): H 8.837 8.837 8.337 0.500 RESID 74 (K): N 123.476 123.476 122.054 1.422 RESID 74 (K): HA 4.255 4.255 4.491 -0.236 RESID 74 (K): CA 56.000 56.000 55.709 0.291 RESID 74 (K): CB 33.223 33.223 34.160 -0.937 RESID 74 (K): H 8.266 8.266 8.386 -0.120 RESID 75 (K): N 124.450 124.450 121.102 3.348 RESID 75 (K): HA 4.245 4.245 4.544 -0.299 RESID 75 (K): CA 56.677 56.677 56.263 0.414 RESID 75 (K): CB 32.876 32.876 33.324 -0.448 RESID 75 (K): H 8.572 8.572 8.689 -0.117 RESID 76 (G): N 110.666 110.666 109.913 0.753 RESID 76 (G): CA 45.330 45.330 44.499 0.831 RESID 76 (G): H 8.549 8.549 8.593 -0.044 RESID 77 (G): N 108.740 108.740 108.449 0.291 RESID 77 (G): CA 45.300 45.300 45.348 -0.048 RESID 77 (G): H 8.332 8.332 8.732 -0.400 RESID 78 (L): N 121.371 121.371 120.405 0.966 RESID 78 (L): HA 4.263 4.263 4.755 -0.492 RESID 78 (L): CA 55.127 55.127 55.607 -0.480 RESID 78 (L): CB 42.290 42.290 42.845 -0.555 RESID 78 (L): H 8.165 8.165 8.370 -0.205 N HA C CA CB H RESID 3 (T): -2.838 -0.011 ----- -1.095 1.550 0.259 RESID 4 (I): -0.606 -0.087 ----- -0.170 0.736 -0.128 RESID 5 (N): 0.796 -0.418 ----- 0.083 -0.708 0.423 RESID 6 (I): 0.594 0.725 ----- -3.128 -1.563 1.017 RESID 7 (T): 0.806 -0.114 ----- 0.695 -0.718 0.612 RESID 8 (L): 0.995 -0.187 ----- 1.764 -4.139 1.071 RESID 9 (P): ----- 0.036 ----- 0.106 0.393 ----- RESID 10 (D): -3.825 -0.148 ----- -1.377 -1.024 -0.477 RESID 11 (G): 1.764 ----- ----- 0.291 ----- 0.681 RESID 12 (K): 1.974 -0.344 ----- 1.447 -0.507 0.002 RESID 13 (T): 0.815 -0.295 ----- 1.403 0.624 0.018 RESID 14 (L): 6.256 0.009 ----- -0.655 -0.401 1.040 RESID 15 (T): 4.264 -0.069 ----- 0.580 0.702 0.536 RESID 16 (L): -1.247 -0.115 ----- -0.055 -1.215 -0.152 RESID 17 (T): -0.173 -0.386 ----- 0.714 -0.488 0.302 RESID 18 (V): -4.877 -0.485 ----- -1.562 2.006 0.128 RESID 19 (T): -1.906 -0.084 ----- 0.254 -1.372 -1.554 RESID 20 (P): ----- -0.105 ----- 0.874 -0.007 ----- RESID 21 (E): -3.474 -0.036 ----- 0.610 -0.794 -0.322 RESID 22 (F): 3.791 -0.233 ----- 0.415 -0.199 0.163 RESID 23 (T): 0.743 0.271 ----- -0.021 0.452 0.577 RESID 24 (V): 1.519 -0.312 ----- -0.134 -0.552 0.497 RESID 25 (K): 1.828 -0.103 ----- 0.277 0.653 0.316 RESID 26 (E): -2.331 -0.490 ----- -0.061 -0.155 0.247 RESID 27 (L): 1.973 -0.153 ----- 0.061 -0.212 -0.473 RESID 28 (A): 1.057 -0.236 ----- 0.788 -0.330 1.126 RESID 29 (E): -1.269 -0.227 ----- 1.042 0.003 0.453 RESID 30 (E): 1.157 0.084 ----- -0.233 -0.923 0.050 RESID 31 (I): -0.748 -0.555 ----- 2.625 0.178 0.914 RESID 32 (A): -1.196 -0.506 ----- 1.487 -0.979 0.671 RESID 33 (R): -0.777 0.038 ----- 0.333 0.159 0.165 RESID 34 (R): 0.843 -0.166 ----- 0.430 -0.058 -0.143 RESID 35 (L): -3.191 -0.121 ----- -0.354 0.521 0.817 RESID 36 (G): 2.244 ----- ----- 1.412 ----- -0.173 RESID 37 (L): 1.609 0.010 ----- -0.814 0.482 0.521 RESID 38 (S): 1.035 0.048 ----- 0.910 -0.921 0.306 RESID 39 (P): ----- -0.370 ----- 1.264 -0.292 ----- RESID 40 (E): 0.649 -0.123 ----- 0.588 -0.681 0.759 RESID 41 (D): 1.216 -0.145 ----- -0.782 -1.546 -0.132 RESID 42 (I): -3.702 0.148 ----- -1.208 0.682 -0.260 RESID 43 (K): 1.476 -0.181 ----- -0.064 -0.879 0.693 RESID 44 (L): 1.860 0.701 ----- -1.439 0.732 0.009 RESID 45 (T): -1.190 -0.161 ----- -0.979 0.835 0.404 RESID 46 (H): -3.694 0.089 ----- -0.254 2.500 -0.458 RESID 47 (N): 2.428 -0.197 ----- -0.803 -0.440 -0.363 RESID 48 (G): -0.562 ----- ----- 0.254 ----- -0.042 RESID 49 (K): -0.583 -0.079 ----- -0.694 -0.334 0.003 RESID 50 (T): 7.232 -1.010 ----- 2.672 -1.393 0.384 RESID 51 (L): 2.711 -0.287 ----- -0.061 -1.407 0.467 RESID 52 (D): 1.684 -0.118 ----- -1.017 0.480 1.110 RESID 53 (P): ----- -0.336 ----- -0.052 0.932 ----- RESID 54 (S): -3.604 0.036 ----- 0.014 1.038 0.087 RESID 55 (L): 0.840 -0.027 ----- -3.502 0.844 0.278 RESID 56 (T): -2.321 0.340 ----- -0.681 0.679 0.343 RESID 57 (L): -2.358 -0.597 ----- 2.166 -3.033 -0.421 RESID 58 (A): 1.271 -0.123 ----- 1.221 -0.359 0.337 RESID 59 (E): 2.717 -0.331 ----- 1.794 0.014 -0.518 RESID 60 (Y): -2.570 0.088 ----- 0.834 0.947 -0.037 RESID 61 (G): 1.116 ----- ----- 1.416 ----- 0.170 RESID 62 (I): -0.919 -0.793 ----- 0.439 -2.183 -0.325 RESID 63 (T): -1.399 -0.349 ----- 0.165 -1.279 -0.855 RESID 64 (P): ----- -0.036 ----- 1.645 -0.029 ----- RESID 65 (G): 2.675 ----- ----- -0.310 ----- 0.810 RESID 66 (S): 0.399 -0.228 ----- 3.829 -0.215 -0.090 RESID 67 (T): 0.952 0.962 ----- 0.184 1.756 0.428 RESID 68 (I): -0.299 0.688 ----- -0.968 1.023 1.107 RESID 69 (T): 1.797 -0.016 ----- 1.956 0.373 0.827 RESID 70 (L): -0.117 0.177 ----- -0.100 -0.730 0.238 RESID 71 (E): 2.185 -0.287 ----- -0.180 -0.515 0.920 RESID 72 (I): 1.623 0.252 ----- -0.838 -1.402 0.098 RESID 73 (K): 1.804 -0.440 ----- 1.147 -0.765 0.500 RESID 74 (K): 1.422 -0.236 ----- 0.291 -0.937 -0.120 RESID 75 (K): 3.348 -0.299 ----- 0.414 -0.448 -0.117 RESID 76 (G): 0.753 ----- ----- 0.831 ----- -0.044 RESID 77 (G): 0.291 ----- ----- -0.048 ----- -0.400 RESID 78 (L): 0.966 -0.492 ----- -0.480 -0.555 -0.205 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 72 Average Difference: -0.421 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 84 Average Difference: 0.080 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 77 Average Difference: -0.229 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 70 Average Difference: 0.246 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 72 Average Difference: -0.210 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.064 4.643 RESID 2 (D): HA 4.798 4.798 4.951 -0.153 RESID 2 (D): CA 54.249 54.249 54.321 -0.072 RESID 2 (D): CB 42.163 42.163 43.213 -1.050 RESID 2 (D): H 8.479 8.479 8.333 0.146 RESID 3 (T): N 109.876 109.876 111.833 -1.957 RESID 3 (T): HA 5.324 5.324 5.394 -0.070 RESID 3 (T): CA 59.553 59.553 60.371 -0.818 RESID 3 (T): CB 72.235 72.235 70.836 1.399 RESID 3 (T): H 7.857 7.857 7.545 0.312 RESID 4 (I): N 115.792 115.792 116.335 -0.543 RESID 4 (I): HA 4.464 4.464 4.555 -0.091 RESID 4 (I): CA 59.314 59.314 59.393 -0.079 RESID 4 (I): CB 41.940 41.940 41.235 0.705 RESID 4 (I): H 8.665 8.665 8.707 -0.042 RESID 5 (N): N 119.913 119.913 119.447 0.466 RESID 5 (N): HA 5.438 5.438 5.806 -0.368 RESID 5 (N): CA 51.594 51.594 51.663 -0.069 RESID 5 (N): CB 41.031 41.031 41.401 -0.370 RESID 5 (N): H 8.457 8.457 8.085 0.372 RESID 6 (I): N 122.674 122.674 122.579 0.095 RESID 6 (I): HA 5.035 5.035 4.317 0.718 RESID 6 (I): CA 57.857 57.857 60.883 -3.026 RESID 6 (I): CB 38.947 38.947 40.468 -1.522 RESID 6 (I): H 9.426 9.426 8.576 0.850 RESID 7 (T): N 124.398 124.398 123.846 0.552 RESID 7 (T): HA 4.512 4.512 4.809 -0.297 RESID 7 (T): CA 62.639 62.639 62.130 0.509 RESID 7 (T): CB 69.074 69.074 69.499 -0.425 RESID 7 (T): H 9.152 9.152 8.921 0.231 RESID 8 (L): N 127.909 127.909 127.673 0.236 RESID 8 (L): HA 4.601 4.601 4.795 -0.194 RESID 8 (L): CA 53.537 53.537 52.137 1.400 RESID 8 (L): CB 39.928 39.928 43.513 -3.585 RESID 8 (L): H 8.992 8.992 8.077 0.915 RESID 9 (P): HA 4.419 4.419 4.378 0.041 RESID 9 (P): CA 65.184 65.184 65.146 0.038 RESID 9 (P): CB 31.999 31.999 31.584 0.415 RESID 10 (D): N 113.521 113.521 117.259 -3.738 RESID 10 (D): HA 4.490 4.490 4.636 -0.146 RESID 10 (D): CA 53.129 53.129 54.503 -1.374 RESID 10 (D): CB 39.986 39.986 40.992 -1.006 RESID 10 (D): H 7.678 7.678 8.132 -0.454 RESID 11 (G): N 108.658 108.658 106.935 1.723 RESID 11 (G): CA 45.218 45.218 44.931 0.287 RESID 11 (G): H 8.376 8.376 7.706 0.670 RESID 12 (K): N 121.449 121.449 119.560 1.889 RESID 12 (K): HA 4.331 4.331 4.659 -0.328 RESID 12 (K): CA 56.660 56.660 55.266 1.394 RESID 12 (K): CB 33.199 33.199 33.603 -0.404 RESID 12 (K): H 7.766 7.766 7.757 0.009 RESID 13 (T): N 113.928 113.928 113.705 0.223 RESID 13 (T): HA 5.193 5.193 5.369 -0.176 RESID 13 (T): CA 61.734 61.734 60.447 1.287 RESID 13 (T): CB 71.481 71.481 70.494 0.987 RESID 13 (T): H 8.248 8.248 8.311 -0.063 RESID 14 (L): N 128.446 128.446 123.206 5.240 RESID 14 (L): HA 4.739 4.739 4.759 -0.020 RESID 14 (L): CA 53.403 53.403 54.483 -1.080 RESID 14 (L): CB 45.480 45.480 46.086 -0.606 RESID 14 (L): H 9.270 9.270 8.284 0.986 RESID 15 (T): N 123.048 123.048 118.579 4.469 RESID 15 (T): HA 5.191 5.191 5.302 -0.111 RESID 15 (T): CA 61.986 61.986 61.620 0.366 RESID 15 (T): CB 70.339 70.339 69.866 0.473 RESID 15 (T): H 8.759 8.759 8.227 0.532 RESID 16 (L): N 125.874 125.874 127.914 -2.040 RESID 16 (L): HA 4.770 4.770 4.741 0.029 RESID 16 (L): CA 53.222 53.222 53.666 -0.444 RESID 16 (L): CB 45.322 45.322 46.858 -1.536 RESID 16 (L): H 8.551 8.551 8.885 -0.334 RESID 17 (T): N 117.080 117.080 120.178 -3.098 RESID 17 (T): HA 4.629 4.629 5.194 -0.565 RESID 17 (T): CA 61.950 61.950 61.315 0.635 RESID 17 (T): CB 69.202 69.202 69.431 -0.229 RESID 17 (T): H 8.342 8.342 8.401 -0.059 RESID 18 (V): N 116.699 116.699 121.938 -5.239 RESID 18 (V): HA 3.910 3.910 3.995 -0.085 RESID 18 (V): CA 58.565 58.565 58.515 0.050 RESID 18 (V): CB 35.910 35.910 33.882 2.028 RESID 18 (V): H 8.131 8.131 8.009 0.122 RESID 19 (T): N 110.389 110.389 107.915 2.474 RESID 19 (T): HA 4.807 4.807 4.885 -0.078 RESID 19 (T): CA 58.916 58.916 58.878 0.038 RESID 19 (T): CB 68.674 68.674 69.984 -1.310 RESID 19 (T): H 6.219 6.219 7.694 -1.475 RESID 20 (P): HA 4.382 4.382 4.399 -0.017 RESID 20 (P): CA 65.110 65.110 64.817 0.293 RESID 20 (P): CB 31.996 31.996 32.078 -0.082 RESID 21 (E): N 113.087 113.087 115.208 -2.121 RESID 21 (E): HA 4.350 4.350 4.314 0.036 RESID 21 (E): CA 56.513 56.513 55.872 0.641 RESID 21 (E): CB 29.153 29.153 29.734 -0.581 RESID 21 (E): H 7.960 7.960 8.277 -0.317 RESID 22 (F): N 123.828 123.828 119.566 4.262 RESID 22 (F): HA 4.518 4.518 4.569 -0.051 RESID 22 (F): CA 58.778 58.778 58.264 0.514 RESID 22 (F): CB 40.224 40.224 40.317 -0.093 RESID 22 (F): H 7.724 7.724 7.728 -0.004 RESID 23 (T): N 114.031 114.031 113.530 0.501 RESID 23 (T): HA 4.791 4.791 4.401 0.390 RESID 23 (T): CA 60.340 60.340 60.752 -0.412 RESID 23 (T): CB 71.791 71.791 70.567 1.224 RESID 23 (T): H 8.504 8.504 7.855 0.649 RESID 24 (V): N 122.541 122.541 120.456 2.085 RESID 24 (V): HA 3.427 3.427 3.726 -0.299 RESID 24 (V): CA 66.745 66.745 66.970 -0.225 RESID 24 (V): CB 30.735 30.735 31.364 -0.629 RESID 24 (V): H 8.918 8.918 8.279 0.639 RESID 25 (K): N 121.079 121.079 119.334 1.745 RESID 25 (K): HA 3.912 3.912 4.008 -0.096 RESID 25 (K): CA 59.950 59.950 59.677 0.273 RESID 25 (K): CB 32.824 32.824 32.137 0.687 RESID 25 (K): H 8.622 8.622 8.270 0.352 RESID 26 (E): N 118.646 118.646 120.457 -1.811 RESID 26 (E): HA 3.859 3.859 4.082 -0.223 RESID 26 (E): CA 59.012 59.012 59.111 -0.099 RESID 26 (E): CB 29.344 29.344 29.623 -0.279 RESID 26 (E): H 7.734 7.734 7.510 0.224 RESID 27 (L): N 122.155 122.155 120.711 1.444 RESID 27 (L): HA 4.136 4.136 4.289 -0.153 RESID 27 (L): CA 58.226 58.226 57.799 0.427 RESID 27 (L): CB 41.986 41.986 42.239 -0.253 RESID 27 (L): H 8.000 8.000 8.381 -0.381 RESID 28 (A): N 121.362 121.362 120.202 1.160 RESID 28 (A): HA 3.837 3.837 4.086 -0.249 RESID 28 (A): CA 55.872 55.872 55.132 0.740 RESID 28 (A): CB 17.902 17.902 18.270 -0.368 RESID 28 (A): H 8.899 8.899 7.859 1.040 RESID 29 (E): N 116.582 116.582 118.402 -1.820 RESID 29 (E): HA 3.814 3.814 4.045 -0.231 RESID 29 (E): CA 59.849 59.849 59.047 0.802 RESID 29 (E): CB 29.185 29.185 28.891 0.294 RESID 29 (E): H 8.437 8.437 7.947 0.490 RESID 30 (E): N 121.430 121.430 120.122 1.308 RESID 30 (E): HA 4.293 4.293 4.153 0.140 RESID 30 (E): CA 58.829 58.829 59.038 -0.208 RESID 30 (E): CB 28.720 28.720 29.948 -1.228 RESID 30 (E): H 7.877 7.877 7.708 0.169 RESID 31 (I): N 119.644 119.644 120.154 -0.510 RESID 31 (I): HA 3.289 3.289 3.852 -0.563 RESID 31 (I): CA 65.937 65.937 63.369 2.568 RESID 31 (I): CB 38.338 38.338 38.118 0.220 RESID 31 (I): H 8.438 8.438 7.496 0.942 RESID 32 (A): N 120.190 120.190 121.604 -1.414 RESID 32 (A): HA 3.637 3.637 4.134 -0.497 RESID 32 (A): CA 56.071 56.071 54.739 1.332 RESID 32 (A): CB 17.287 17.287 18.171 -0.884 RESID 32 (A): H 8.609 8.609 7.867 0.742 RESID 33 (R): N 116.846 116.846 117.803 -0.957 RESID 33 (R): HA 4.085 4.085 4.069 0.016 RESID 33 (R): CA 59.367 59.367 58.974 0.393 RESID 33 (R): CB 30.575 30.575 30.411 0.164 RESID 33 (R): H 7.817 7.817 7.649 0.168 RESID 34 (R): N 118.212 118.212 117.602 0.610 RESID 34 (R): HA 4.078 4.078 4.198 -0.120 RESID 34 (R): CA 58.321 58.321 58.197 0.124 RESID 34 (R): CB 29.771 29.771 29.968 -0.197 RESID 34 (R): H 7.922 7.922 7.896 0.026 RESID 35 (L): N 115.523 115.523 118.313 -2.790 RESID 35 (L): HA 4.426 4.426 4.466 -0.040 RESID 35 (L): CA 54.601 54.601 55.299 -0.698 RESID 35 (L): CB 42.895 42.895 42.812 0.083 RESID 35 (L): H 7.999 7.999 7.563 0.436 RESID 36 (G): N 110.277 110.277 107.444 2.833 RESID 36 (G): CA 46.906 46.906 45.328 1.578 RESID 36 (G): H 7.864 7.864 7.963 -0.099 RESID 37 (L): N 119.310 119.310 117.951 1.359 RESID 37 (L): HA 4.691 4.691 4.732 -0.041 RESID 37 (L): CA 52.642 52.642 53.208 -0.566 RESID 37 (L): CB 45.355 45.355 45.586 -0.231 RESID 37 (L): H 8.025 8.025 7.845 0.180 RESID 38 (S): N 115.906 115.906 113.206 2.700 RESID 38 (S): HA 4.955 4.955 4.959 -0.004 RESID 38 (S): CA 55.376 55.376 55.173 0.203 RESID 38 (S): CB 63.732 63.732 64.039 -0.307 RESID 38 (S): H 8.662 8.662 8.273 0.389 RESID 39 (P): HA 3.976 3.976 4.258 -0.282 RESID 39 (P): CA 65.434 65.434 64.475 0.959 RESID 39 (P): CB 31.527 31.527 31.913 -0.386 RESID 40 (E): N 115.609 115.609 115.349 0.260 RESID 40 (E): HA 4.115 4.115 4.224 -0.109 RESID 40 (E): CA 57.861 57.861 57.287 0.574 RESID 40 (E): CB 28.842 28.842 29.384 -0.542 RESID 40 (E): H 8.455 8.455 8.511 -0.056 RESID 41 (D): N 118.239 118.239 118.598 -0.359 RESID 41 (D): HA 4.711 4.711 4.739 -0.028 RESID 41 (D): CA 54.862 54.862 55.437 -0.575 RESID 41 (D): CB 41.920 41.920 42.686 -0.766 RESID 41 (D): H 7.814 7.814 7.903 -0.089 RESID 42 (I): N 116.579 116.579 119.566 -2.987 RESID 42 (I): HA 4.305 4.305 4.146 0.159 RESID 42 (I): CA 60.232 60.232 61.297 -1.065 RESID 42 (I): CB 39.070 39.070 38.664 0.406 RESID 42 (I): H 7.069 7.069 7.317 -0.248 RESID 43 (K): N 128.374 128.374 126.183 2.191 RESID 43 (K): HA 4.489 4.489 4.665 -0.176 RESID 43 (K): CA 54.924 54.924 54.887 0.037 RESID 43 (K): CB 35.322 35.322 36.399 -1.077 RESID 43 (K): H 8.709 8.709 8.242 0.467 RESID 44 (L): N 126.700 126.700 126.026 0.674 RESID 44 (L): HA 5.368 5.368 4.619 0.749 RESID 44 (L): CA 52.839 52.839 54.570 -1.731 RESID 44 (L): CB 44.529 44.529 43.089 1.440 RESID 44 (L): H 8.929 8.929 8.955 -0.026 RESID 45 (T): N 112.945 112.945 120.165 -7.220 RESID 45 (T): HA 5.282 5.282 5.020 0.262 RESID 45 (T): CA 59.240 59.240 61.595 -2.355 RESID 45 (T): CB 72.146 72.146 70.232 1.914 RESID 45 (T): H 8.846 8.846 8.404 0.442 RESID 46 (H): N 120.347 120.347 125.090 -4.743 RESID 46 (H): HA 4.956 4.956 4.958 -0.002 RESID 46 (H): CA 55.757 55.757 55.264 0.492 RESID 46 (H): CB 34.673 34.673 32.404 2.269 RESID 46 (H): H 8.620 8.620 9.042 -0.422 RESID 47 (N): N 128.187 128.187 126.160 2.027 RESID 47 (N): HA 4.178 4.178 4.274 -0.096 RESID 47 (N): CA 53.481 53.481 53.808 -0.327 RESID 47 (N): CB 36.888 36.888 37.505 -0.617 RESID 47 (N): H 9.136 9.136 9.213 -0.077 RESID 48 (G): N 103.028 103.028 103.689 -0.661 RESID 48 (G): CA 45.279 45.279 45.145 0.134 RESID 48 (G): H 8.633 8.633 8.583 0.050 RESID 49 (K): N 121.730 121.730 122.358 -0.628 RESID 49 (K): HA 4.572 4.572 4.650 -0.078 RESID 49 (K): CA 54.677 54.677 55.231 -0.554 RESID 49 (K): CB 33.823 33.823 34.093 -0.270 RESID 49 (K): H 7.790 7.790 7.654 0.136 RESID 50 (T): N 121.190 121.190 113.857 7.333 RESID 50 (T): HA 4.254 4.254 5.146 -0.892 RESID 50 (T): CA 63.304 63.304 60.652 2.652 RESID 50 (T): CB 68.732 68.732 70.306 -1.574 RESID 50 (T): H 8.735 8.735 8.339 0.396 RESID 51 (L): N 127.406 127.406 123.005 4.401 RESID 51 (L): HA 3.973 3.973 4.188 -0.215 RESID 51 (L): CA 54.125 54.125 54.183 -0.058 RESID 51 (L): CB 41.715 41.715 43.564 -1.849 RESID 51 (L): H 8.586 8.586 8.232 0.354 RESID 52 (D): N 126.711 126.711 124.416 2.295 RESID 52 (D): HA 4.840 4.840 4.899 -0.059 RESID 52 (D): CA 51.377 51.377 51.455 -0.078 RESID 52 (D): CB 43.019 43.019 43.065 -0.046 RESID 52 (D): H 8.974 8.974 8.147 0.827 RESID 53 (P): HA 4.095 4.095 4.314 -0.219 RESID 53 (P): CA 64.240 64.240 64.539 -0.299 RESID 53 (P): CB 33.077 33.077 32.226 0.851 RESID 54 (S): N 110.024 110.024 112.550 -2.526 RESID 54 (S): HA 4.330 4.330 4.324 0.006 RESID 54 (S): CA 59.971 59.971 59.324 0.647 RESID 54 (S): CB 63.881 63.881 63.491 0.390 RESID 54 (S): H 8.643 8.643 7.846 0.797 RESID 55 (L): N 123.514 123.514 120.560 2.954 RESID 55 (L): HA 4.645 4.645 4.491 0.154 RESID 55 (L): CA 50.579 50.579 54.119 -3.540 RESID 55 (L): CB 43.928 43.928 43.523 0.405 RESID 55 (L): H 7.722 7.722 7.428 0.294 RESID 56 (T): N 107.845 107.845 109.431 -1.586 RESID 56 (T): HA 4.921 4.921 4.562 0.359 RESID 56 (T): CA 60.266 60.266 61.078 -0.812 RESID 56 (T): CB 71.553 71.553 71.273 0.280 RESID 56 (T): H 8.335 8.335 8.184 0.151 RESID 57 (L): N 118.354 118.354 120.557 -2.203 RESID 57 (L): HA 3.992 3.992 4.584 -0.592 RESID 57 (L): CA 58.658 58.658 57.034 1.624 RESID 57 (L): CB 39.774 39.774 42.298 -2.524 RESID 57 (L): H 8.117 8.117 8.821 -0.704 RESID 58 (A): N 120.467 120.467 119.303 1.164 RESID 58 (A): HA 4.075 4.075 4.237 -0.162 RESID 58 (A): CA 55.047 55.047 53.895 1.152 RESID 58 (A): CB 18.267 18.267 18.401 -0.133 RESID 58 (A): H 8.730 8.730 8.355 0.375 RESID 59 (E): N 119.907 119.907 118.098 1.809 RESID 59 (E): HA 3.935 3.935 4.182 -0.247 RESID 59 (E): CA 58.914 58.914 57.938 0.976 RESID 59 (E): CB 29.623 29.623 29.757 -0.134 RESID 59 (E): H 7.890 7.890 8.379 -0.489 RESID 60 (Y): N 116.582 116.582 118.619 -2.037 RESID 60 (Y): HA 4.554 4.554 4.431 0.123 RESID 60 (Y): CA 59.463 59.463 58.765 0.698 RESID 60 (Y): CB 40.288 40.288 39.265 1.023 RESID 60 (Y): H 7.448 7.448 7.585 -0.137 RESID 61 (G): N 109.141 109.141 107.843 1.298 RESID 61 (G): CA 46.380 46.380 44.979 1.401 RESID 61 (G): H 8.067 8.067 7.791 0.276 RESID 62 (I): N 120.506 120.506 121.684 -1.178 RESID 62 (I): HA 3.614 3.614 4.526 -0.912 RESID 62 (I): CA 61.392 61.392 60.647 0.745 RESID 62 (I): CB 36.445 36.445 39.003 -2.558 RESID 62 (I): H 7.416 7.416 7.584 -0.168 RESID 63 (T): N 117.984 117.984 117.939 0.045 RESID 63 (T): HA 4.528 4.528 4.875 -0.347 RESID 63 (T): CA 58.942 58.942 59.286 -0.344 RESID 63 (T): CB 68.304 68.304 69.169 -0.865 RESID 63 (T): H 7.408 7.408 8.298 -0.890 RESID 64 (P): HA 4.237 4.237 4.327 -0.090 RESID 64 (P): CA 64.568 64.568 63.086 1.482 RESID 64 (P): CB 31.861 31.861 31.769 0.092 RESID 65 (G): N 112.539 112.539 111.487 1.052 RESID 65 (G): CA 44.719 44.719 44.855 -0.136 RESID 65 (G): H 9.286 9.286 8.323 0.963 RESID 66 (S): N 116.523 116.523 117.076 -0.553 RESID 66 (S): HA 4.535 4.535 4.816 -0.281 RESID 66 (S): CA 60.415 60.415 57.263 3.152 RESID 66 (S): CB 64.604 64.604 65.170 -0.566 RESID 66 (S): H 7.822 7.822 7.863 -0.041 RESID 67 (T): N 118.238 118.238 114.572 3.666 RESID 67 (T): HA 5.342 5.342 4.425 0.917 RESID 67 (T): CA 62.059 62.059 61.874 0.185 RESID 67 (T): CB 70.858 70.858 69.159 1.699 RESID 67 (T): H 8.715 8.715 8.278 0.437 RESID 68 (I): N 126.891 126.891 127.186 -0.295 RESID 68 (I): HA 4.761 4.761 4.523 0.238 RESID 68 (I): CA 59.434 59.434 60.493 -1.059 RESID 68 (I): CB 40.783 40.783 40.128 0.655 RESID 68 (I): H 9.097 9.097 8.095 1.002 RESID 69 (T): N 120.333 120.333 117.787 2.546 RESID 69 (T): HA 4.566 4.566 4.947 -0.381 RESID 69 (T): CA 63.014 63.014 61.090 1.924 RESID 69 (T): CB 70.043 70.043 69.955 0.088 RESID 69 (T): H 8.903 8.903 8.450 0.453 RESID 70 (L): N 126.490 126.490 126.543 -0.053 RESID 70 (L): HA 4.984 4.984 4.685 0.299 RESID 70 (L): CA 54.088 54.088 54.204 -0.116 RESID 70 (L): CB 44.772 44.772 45.069 -0.297 RESID 70 (L): H 8.191 8.191 8.760 -0.569 RESID 71 (E): N 125.912 125.912 125.372 0.540 RESID 71 (E): HA 4.505 4.505 4.715 -0.210 RESID 71 (E): CA 54.828 54.828 55.084 -0.256 RESID 71 (E): CB 33.391 33.391 33.184 0.207 RESID 71 (E): H 9.089 9.089 8.293 0.796 RESID 72 (I): N 123.229 123.229 124.637 -1.408 RESID 72 (I): HA 4.570 4.570 4.315 0.255 RESID 72 (I): CA 59.629 59.629 60.242 -0.613 RESID 72 (I): CB 38.376 38.376 39.682 -1.306 RESID 72 (I): H 8.526 8.526 8.462 0.064 RESID 73 (K): N 129.392 129.392 126.548 2.844 RESID 73 (K): HA 4.178 4.178 4.582 -0.404 RESID 73 (K): CA 56.564 56.564 55.636 0.928 RESID 73 (K): CB 33.320 33.320 33.698 -0.378 RESID 73 (K): H 8.837 8.837 8.539 0.298 RESID 74 (K): N 123.476 123.476 122.634 0.842 RESID 74 (K): HA 4.255 4.255 4.516 -0.261 RESID 74 (K): CA 56.000 56.000 55.702 0.298 RESID 74 (K): CB 33.223 33.223 34.181 -0.958 RESID 74 (K): H 8.266 8.266 8.463 -0.197 RESID 75 (K): N 124.450 124.450 121.225 3.225 RESID 75 (K): HA 4.245 4.245 4.533 -0.288 RESID 75 (K): CA 56.677 56.677 56.349 0.328 RESID 75 (K): CB 32.876 32.876 33.538 -0.662 RESID 75 (K): H 8.572 8.572 8.637 -0.065 RESID 76 (G): N 110.666 110.666 110.502 0.164 RESID 76 (G): CA 45.330 45.330 45.033 0.297 RESID 76 (G): H 8.549 8.549 8.540 0.009 RESID 77 (G): N 108.740 108.740 108.163 0.577 RESID 77 (G): CA 45.300 45.300 45.249 0.051 RESID 77 (G): H 8.332 8.332 8.352 -0.020 RESID 78 (L): N 121.371 121.371 121.072 0.299 RESID 78 (L): HA 4.263 4.263 4.777 -0.514 RESID 78 (L): CA 55.127 55.127 55.589 -0.462 RESID 78 (L): CB 42.290 42.290 43.258 -0.968 RESID 78 (L): H 8.165 8.165 8.348 -0.183 N HA C CA CB H RESID 3 (T): -1.957 -0.070 ----- -0.818 1.399 0.312 RESID 4 (I): -0.543 -0.091 ----- -0.079 0.705 -0.042 RESID 5 (N): 0.466 -0.368 ----- -0.069 -0.370 0.372 RESID 6 (I): 0.095 0.718 ----- -3.026 -1.522 0.850 RESID 7 (T): 0.552 -0.297 ----- 0.509 -0.425 0.231 RESID 8 (L): 0.236 -0.194 ----- 1.400 -3.585 0.915 RESID 9 (P): ----- 0.041 ----- 0.038 0.415 ----- RESID 10 (D): -3.738 -0.146 ----- -1.374 -1.006 -0.454 RESID 11 (G): 1.723 ----- ----- 0.287 ----- 0.670 RESID 12 (K): 1.889 -0.328 ----- 1.394 -0.404 0.009 RESID 13 (T): 0.223 -0.176 ----- 1.287 0.987 -0.063 RESID 14 (L): 5.240 -0.020 ----- -1.080 -0.606 0.986 RESID 15 (T): 4.469 -0.111 ----- 0.366 0.473 0.532 RESID 16 (L): -2.040 0.029 ----- -0.444 -1.536 -0.334 RESID 17 (T): -3.098 -0.565 ----- 0.635 -0.229 -0.059 RESID 18 (V): -5.239 -0.085 ----- 0.050 2.028 0.122 RESID 19 (T): 2.474 -0.078 ----- 0.038 -1.310 -1.475 RESID 20 (P): ----- -0.017 ----- 0.293 -0.082 ----- RESID 21 (E): -2.121 0.036 ----- 0.641 -0.581 -0.317 RESID 22 (F): 4.262 -0.051 ----- 0.514 -0.093 -0.004 RESID 23 (T): 0.501 0.390 ----- -0.412 1.224 0.649 RESID 24 (V): 2.085 -0.299 ----- -0.225 -0.629 0.639 RESID 25 (K): 1.745 -0.096 ----- 0.273 0.687 0.352 RESID 26 (E): -1.811 -0.223 ----- -0.099 -0.279 0.224 RESID 27 (L): 1.444 -0.153 ----- 0.427 -0.253 -0.381 RESID 28 (A): 1.160 -0.249 ----- 0.740 -0.368 1.040 RESID 29 (E): -1.820 -0.231 ----- 0.802 0.294 0.490 RESID 30 (E): 1.308 0.140 ----- -0.208 -1.228 0.169 RESID 31 (I): -0.510 -0.563 ----- 2.568 0.220 0.942 RESID 32 (A): -1.414 -0.497 ----- 1.332 -0.884 0.742 RESID 33 (R): -0.957 0.016 ----- 0.393 0.164 0.168 RESID 34 (R): 0.610 -0.120 ----- 0.124 -0.197 0.026 RESID 35 (L): -2.790 -0.040 ----- -0.698 0.083 0.436 RESID 36 (G): 2.833 ----- ----- 1.578 ----- -0.099 RESID 37 (L): 1.359 -0.041 ----- -0.566 -0.231 0.180 RESID 38 (S): 2.700 -0.004 ----- 0.203 -0.307 0.389 RESID 39 (P): ----- -0.282 ----- 0.959 -0.386 ----- RESID 40 (E): 0.260 -0.109 ----- 0.574 -0.542 -0.056 RESID 41 (D): -0.359 -0.028 ----- -0.575 -0.766 -0.089 RESID 42 (I): -2.987 0.159 ----- -1.065 0.406 -0.248 RESID 43 (K): 2.191 -0.176 ----- 0.037 -1.077 0.467 RESID 44 (L): 0.674 0.749 ----- -1.731 1.440 -0.026 RESID 45 (T): -7.220 0.262 ----- -2.355 1.914 0.442 RESID 46 (H): -4.743 -0.002 ----- 0.492 2.269 -0.422 RESID 47 (N): 2.027 -0.096 ----- -0.327 -0.617 -0.077 RESID 48 (G): -0.661 ----- ----- 0.134 ----- 0.050 RESID 49 (K): -0.628 -0.078 ----- -0.554 -0.270 0.136 RESID 50 (T): 7.333 -0.892 ----- 2.652 -1.574 0.396 RESID 51 (L): 4.401 -0.215 ----- -0.058 -1.849 0.354 RESID 52 (D): 2.295 -0.059 ----- -0.078 -0.046 0.827 RESID 53 (P): ----- -0.219 ----- -0.299 0.851 ----- RESID 54 (S): -2.526 0.006 ----- 0.647 0.390 0.797 RESID 55 (L): 2.954 0.154 ----- -3.540 0.405 0.294 RESID 56 (T): -1.586 0.359 ----- -0.812 0.280 0.151 RESID 57 (L): -2.203 -0.592 ----- 1.624 -2.524 -0.704 RESID 58 (A): 1.164 -0.162 ----- 1.152 -0.133 0.375 RESID 59 (E): 1.809 -0.247 ----- 0.976 -0.134 -0.489 RESID 60 (Y): -2.037 0.123 ----- 0.698 1.023 -0.137 RESID 61 (G): 1.298 ----- ----- 1.401 ----- 0.276 RESID 62 (I): -1.178 -0.912 ----- 0.745 -2.558 -0.168 RESID 63 (T): 0.045 -0.347 ----- -0.344 -0.865 -0.890 RESID 64 (P): ----- -0.090 ----- 1.482 0.092 ----- RESID 65 (G): 1.052 ----- ----- -0.136 ----- 0.963 RESID 66 (S): -0.553 -0.281 ----- 3.152 -0.566 -0.041 RESID 67 (T): 3.666 0.917 ----- 0.185 1.699 0.437 RESID 68 (I): -0.295 0.238 ----- -1.059 0.655 1.002 RESID 69 (T): 2.546 -0.381 ----- 1.924 0.088 0.453 RESID 70 (L): -0.053 0.299 ----- -0.116 -0.297 -0.569 RESID 71 (E): 0.540 -0.210 ----- -0.256 0.207 0.796 RESID 72 (I): -1.408 0.255 ----- -0.613 -1.306 0.064 RESID 73 (K): 2.844 -0.404 ----- 0.928 -0.378 0.298 RESID 74 (K): 0.842 -0.261 ----- 0.298 -0.958 -0.197 RESID 75 (K): 3.225 -0.288 ----- 0.328 -0.662 -0.065 RESID 76 (G): 0.164 ----- ----- 0.297 ----- 0.009 RESID 77 (G): 0.577 ----- ----- 0.051 ----- -0.020 RESID 78 (L): 0.299 -0.514 ----- -0.462 -0.968 -0.183 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 72 Average Difference: -0.385 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 84 Average Difference: 0.062 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 77 Average Difference: -0.170 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 70 Average Difference: 0.218 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 72 Average Difference: -0.175 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.854 4.853 RESID 2 (D): HA 4.798 4.798 4.862 -0.064 RESID 2 (D): CA 54.249 54.249 54.392 -0.143 RESID 2 (D): CB 42.163 42.163 43.509 -1.346 RESID 2 (D): H 8.479 8.479 8.283 0.196 RESID 3 (T): N 109.876 109.876 111.955 -2.079 RESID 3 (T): HA 5.324 5.324 5.177 0.147 RESID 3 (T): CA 59.553 59.553 60.479 -0.926 RESID 3 (T): CB 72.235 72.235 70.959 1.276 RESID 3 (T): H 7.857 7.857 7.557 0.300 RESID 4 (I): N 115.792 115.792 115.899 -0.107 RESID 4 (I): HA 4.464 4.464 4.578 -0.114 RESID 4 (I): CA 59.314 59.314 59.117 0.197 RESID 4 (I): CB 41.940 41.940 41.120 0.820 RESID 4 (I): H 8.665 8.665 8.992 -0.327 RESID 5 (N): N 119.913 119.913 119.644 0.269 RESID 5 (N): HA 5.438 5.438 5.689 -0.251 RESID 5 (N): CA 51.594 51.594 51.632 -0.038 RESID 5 (N): CB 41.031 41.031 40.926 0.104 RESID 5 (N): H 8.457 8.457 8.048 0.409 RESID 6 (I): N 122.674 122.674 122.216 0.458 RESID 6 (I): HA 5.035 5.035 4.426 0.609 RESID 6 (I): CA 57.857 57.857 59.166 -1.309 RESID 6 (I): CB 38.947 38.947 38.446 0.501 RESID 6 (I): H 9.426 9.426 8.824 0.602 RESID 7 (T): N 124.398 124.398 123.388 1.010 RESID 7 (T): HA 4.512 4.512 4.696 -0.184 RESID 7 (T): CA 62.639 62.639 61.448 1.191 RESID 7 (T): CB 69.074 69.074 69.009 0.065 RESID 7 (T): H 9.152 9.152 8.419 0.733 RESID 8 (L): N 127.909 127.909 127.100 0.809 RESID 8 (L): HA 4.601 4.601 4.707 -0.106 RESID 8 (L): CA 53.537 53.537 52.240 1.297 RESID 8 (L): CB 39.928 39.928 43.132 -3.204 RESID 8 (L): H 8.992 8.992 7.867 1.125 RESID 9 (P): HA 4.419 4.419 4.419 0.000 RESID 9 (P): CA 65.184 65.184 64.628 0.556 RESID 9 (P): CB 31.999 31.999 31.751 0.248 RESID 10 (D): N 113.521 113.521 117.306 -3.785 RESID 10 (D): HA 4.490 4.490 4.651 -0.161 RESID 10 (D): CA 53.129 53.129 54.500 -1.371 RESID 10 (D): CB 39.986 39.986 41.073 -1.087 RESID 10 (D): H 7.678 7.678 8.169 -0.491 RESID 11 (G): N 108.658 108.658 106.982 1.676 RESID 11 (G): CA 45.218 45.218 44.943 0.275 RESID 11 (G): H 8.376 8.376 7.785 0.591 RESID 12 (K): N 121.449 121.449 119.665 1.784 RESID 12 (K): HA 4.331 4.331 4.616 -0.285 RESID 12 (K): CA 56.660 56.660 55.465 1.195 RESID 12 (K): CB 33.199 33.199 33.430 -0.231 RESID 12 (K): H 7.766 7.766 7.764 0.002 RESID 13 (T): N 113.928 113.928 112.478 1.450 RESID 13 (T): HA 5.193 5.193 5.632 -0.439 RESID 13 (T): CA 61.734 61.734 60.389 1.345 RESID 13 (T): CB 71.481 71.481 71.195 0.286 RESID 13 (T): H 8.248 8.248 8.196 0.052 RESID 14 (L): N 128.446 128.446 122.347 6.099 RESID 14 (L): HA 4.739 4.739 4.834 -0.095 RESID 14 (L): CA 53.403 53.403 54.088 -0.685 RESID 14 (L): CB 45.480 45.480 46.552 -1.072 RESID 14 (L): H 9.270 9.270 8.289 0.981 RESID 15 (T): N 123.048 123.048 117.610 5.438 RESID 15 (T): HA 5.191 5.191 5.394 -0.203 RESID 15 (T): CA 61.986 61.986 61.044 0.942 RESID 15 (T): CB 70.339 70.339 69.578 0.761 RESID 15 (T): H 8.759 8.759 8.248 0.511 RESID 16 (L): N 125.874 125.874 127.539 -1.665 RESID 16 (L): HA 4.770 4.770 4.891 -0.121 RESID 16 (L): CA 53.222 53.222 53.262 -0.040 RESID 16 (L): CB 45.322 45.322 46.213 -0.891 RESID 16 (L): H 8.551 8.551 8.700 -0.149 RESID 17 (T): N 117.080 117.080 117.944 -0.864 RESID 17 (T): HA 4.629 4.629 4.595 0.034 RESID 17 (T): CA 61.950 61.950 61.455 0.495 RESID 17 (T): CB 69.202 69.202 69.506 -0.304 RESID 17 (T): H 8.342 8.342 8.048 0.294 RESID 18 (V): N 116.699 116.699 123.373 -6.674 RESID 18 (V): HA 3.910 3.910 4.412 -0.502 RESID 18 (V): CA 58.565 58.565 59.759 -1.194 RESID 18 (V): CB 35.910 35.910 33.611 2.299 RESID 18 (V): H 8.131 8.131 8.093 0.038 RESID 19 (T): N 110.389 110.389 112.344 -1.955 RESID 19 (T): HA 4.807 4.807 4.779 0.028 RESID 19 (T): CA 58.916 58.916 58.975 -0.059 RESID 19 (T): CB 68.674 68.674 69.827 -1.153 RESID 19 (T): H 6.219 6.219 7.723 -1.504 RESID 20 (P): HA 4.382 4.382 4.473 -0.091 RESID 20 (P): CA 65.110 65.110 64.116 0.994 RESID 20 (P): CB 31.996 31.996 32.202 -0.206 RESID 21 (E): N 113.087 113.087 115.905 -2.818 RESID 21 (E): HA 4.350 4.350 4.362 -0.012 RESID 21 (E): CA 56.513 56.513 55.878 0.635 RESID 21 (E): CB 29.153 29.153 29.975 -0.822 RESID 21 (E): H 7.960 7.960 8.328 -0.368 RESID 22 (F): N 123.828 123.828 120.040 3.788 RESID 22 (F): HA 4.518 4.518 4.618 -0.100 RESID 22 (F): CA 58.778 58.778 58.392 0.386 RESID 22 (F): CB 40.224 40.224 40.488 -0.264 RESID 22 (F): H 7.724 7.724 7.533 0.191 RESID 23 (T): N 114.031 114.031 113.919 0.112 RESID 23 (T): HA 4.791 4.791 4.457 0.334 RESID 23 (T): CA 60.340 60.340 60.630 -0.290 RESID 23 (T): CB 71.791 71.791 70.475 1.316 RESID 23 (T): H 8.504 8.504 7.983 0.521 RESID 24 (V): N 122.541 122.541 120.291 2.250 RESID 24 (V): HA 3.427 3.427 3.771 -0.344 RESID 24 (V): CA 66.745 66.745 66.760 -0.014 RESID 24 (V): CB 30.735 30.735 31.340 -0.605 RESID 24 (V): H 8.918 8.918 8.237 0.681 RESID 25 (K): N 121.079 121.079 119.611 1.468 RESID 25 (K): HA 3.912 3.912 4.030 -0.118 RESID 25 (K): CA 59.950 59.950 59.705 0.245 RESID 25 (K): CB 32.824 32.824 32.179 0.645 RESID 25 (K): H 8.622 8.622 8.125 0.497 RESID 26 (E): N 118.646 118.646 120.666 -2.020 RESID 26 (E): HA 3.859 3.859 4.359 -0.500 RESID 26 (E): CA 59.012 59.012 59.090 -0.078 RESID 26 (E): CB 29.344 29.344 29.534 -0.190 RESID 26 (E): H 7.734 7.734 7.545 0.189 RESID 27 (L): N 122.155 122.155 120.302 1.853 RESID 27 (L): HA 4.136 4.136 4.239 -0.103 RESID 27 (L): CA 58.226 58.226 58.202 0.024 RESID 27 (L): CB 41.986 41.986 42.113 -0.127 RESID 27 (L): H 8.000 8.000 8.410 -0.410 RESID 28 (A): N 121.362 121.362 120.287 1.075 RESID 28 (A): HA 3.837 3.837 4.093 -0.256 RESID 28 (A): CA 55.872 55.872 55.071 0.801 RESID 28 (A): CB 17.902 17.902 18.298 -0.396 RESID 28 (A): H 8.899 8.899 7.753 1.146 RESID 29 (E): N 116.582 116.582 117.897 -1.315 RESID 29 (E): HA 3.814 3.814 4.035 -0.221 RESID 29 (E): CA 59.849 59.849 58.780 1.069 RESID 29 (E): CB 29.185 29.185 29.178 0.007 RESID 29 (E): H 8.437 8.437 8.012 0.425 RESID 30 (E): N 121.430 121.430 120.422 1.008 RESID 30 (E): HA 4.293 4.293 4.181 0.112 RESID 30 (E): CA 58.829 58.829 59.086 -0.257 RESID 30 (E): CB 28.720 28.720 29.558 -0.838 RESID 30 (E): H 7.877 7.877 7.783 0.094 RESID 31 (I): N 119.644 119.644 120.210 -0.566 RESID 31 (I): HA 3.289 3.289 3.828 -0.539 RESID 31 (I): CA 65.937 65.937 63.407 2.530 RESID 31 (I): CB 38.338 38.338 38.062 0.276 RESID 31 (I): H 8.438 8.438 7.418 1.020 RESID 32 (A): N 120.190 120.190 121.279 -1.089 RESID 32 (A): HA 3.637 3.637 4.132 -0.495 RESID 32 (A): CA 56.071 56.071 54.668 1.403 RESID 32 (A): CB 17.287 17.287 18.187 -0.900 RESID 32 (A): H 8.609 8.609 7.830 0.779 RESID 33 (R): N 116.846 116.846 117.784 -0.938 RESID 33 (R): HA 4.085 4.085 4.063 0.022 RESID 33 (R): CA 59.367 59.367 59.041 0.326 RESID 33 (R): CB 30.575 30.575 30.448 0.127 RESID 33 (R): H 7.817 7.817 7.566 0.251 RESID 34 (R): N 118.212 118.212 117.168 1.044 RESID 34 (R): HA 4.078 4.078 4.233 -0.155 RESID 34 (R): CA 58.321 58.321 57.820 0.501 RESID 34 (R): CB 29.771 29.771 30.091 -0.320 RESID 34 (R): H 7.922 7.922 7.928 -0.006 RESID 35 (L): N 115.523 115.523 118.647 -3.124 RESID 35 (L): HA 4.426 4.426 4.532 -0.106 RESID 35 (L): CA 54.601 54.601 55.098 -0.497 RESID 35 (L): CB 42.895 42.895 42.856 0.039 RESID 35 (L): H 7.999 7.999 7.464 0.535 RESID 36 (G): N 110.277 110.277 107.665 2.612 RESID 36 (G): CA 46.906 46.906 45.453 1.454 RESID 36 (G): H 7.864 7.864 7.952 -0.088 RESID 37 (L): N 119.310 119.310 118.677 0.633 RESID 37 (L): HA 4.691 4.691 4.767 -0.076 RESID 37 (L): CA 52.642 52.642 53.043 -0.401 RESID 37 (L): CB 45.355 45.355 45.035 0.320 RESID 37 (L): H 8.025 8.025 7.791 0.234 RESID 38 (S): N 115.906 115.906 116.073 -0.167 RESID 38 (S): HA 4.955 4.955 4.874 0.081 RESID 38 (S): CA 55.376 55.376 55.809 -0.433 RESID 38 (S): CB 63.732 63.732 63.585 0.147 RESID 38 (S): H 8.662 8.662 8.334 0.328 RESID 39 (P): HA 3.976 3.976 4.284 -0.308 RESID 39 (P): CA 65.434 65.434 64.435 0.999 RESID 39 (P): CB 31.527 31.527 32.044 -0.517 RESID 40 (E): N 115.609 115.609 114.858 0.751 RESID 40 (E): HA 4.115 4.115 4.189 -0.074 RESID 40 (E): CA 57.861 57.861 57.535 0.326 RESID 40 (E): CB 28.842 28.842 29.388 -0.546 RESID 40 (E): H 8.455 8.455 8.278 0.177 RESID 41 (D): N 118.239 118.239 117.345 0.894 RESID 41 (D): HA 4.711 4.711 4.719 -0.008 RESID 41 (D): CA 54.862 54.862 55.715 -0.853 RESID 41 (D): CB 41.920 41.920 42.885 -0.965 RESID 41 (D): H 7.814 7.814 7.701 0.113 RESID 42 (I): N 116.579 116.579 120.192 -3.613 RESID 42 (I): HA 4.305 4.305 4.765 -0.460 RESID 42 (I): CA 60.232 60.232 61.033 -0.801 RESID 42 (I): CB 39.070 39.070 38.145 0.925 RESID 42 (I): H 7.069 7.069 7.302 -0.233 RESID 43 (K): N 128.374 128.374 127.741 0.633 RESID 43 (K): HA 4.489 4.489 4.622 -0.133 RESID 43 (K): CA 54.924 54.924 54.800 0.124 RESID 43 (K): CB 35.322 35.322 36.049 -0.727 RESID 43 (K): H 8.709 8.709 8.023 0.686 RESID 44 (L): N 126.700 126.700 126.336 0.364 RESID 44 (L): HA 5.368 5.368 4.618 0.750 RESID 44 (L): CA 52.839 52.839 54.707 -1.868 RESID 44 (L): CB 44.529 44.529 42.648 1.881 RESID 44 (L): H 8.929 8.929 8.955 -0.026 RESID 45 (T): N 112.945 112.945 121.107 -8.162 RESID 45 (T): HA 5.282 5.282 4.996 0.286 RESID 45 (T): CA 59.240 59.240 61.477 -2.237 RESID 45 (T): CB 72.146 72.146 70.093 2.053 RESID 45 (T): H 8.846 8.846 8.413 0.433 RESID 46 (H): N 120.347 120.347 125.532 -5.185 RESID 46 (H): HA 4.956 4.956 4.853 0.103 RESID 46 (H): CA 55.757 55.757 55.233 0.523 RESID 46 (H): CB 34.673 34.673 32.218 2.455 RESID 46 (H): H 8.620 8.620 9.011 -0.391 RESID 47 (N): N 128.187 128.187 126.292 1.895 RESID 47 (N): HA 4.178 4.178 4.268 -0.090 RESID 47 (N): CA 53.481 53.481 53.836 -0.355 RESID 47 (N): CB 36.888 36.888 37.504 -0.616 RESID 47 (N): H 9.136 9.136 9.256 -0.120 RESID 48 (G): N 103.028 103.028 103.658 -0.630 RESID 48 (G): CA 45.279 45.279 45.112 0.167 RESID 48 (G): H 8.633 8.633 8.533 0.100 RESID 49 (K): N 121.730 121.730 123.039 -1.309 RESID 49 (K): HA 4.572 4.572 4.630 -0.058 RESID 49 (K): CA 54.677 54.677 55.269 -0.592 RESID 49 (K): CB 33.823 33.823 33.708 0.115 RESID 49 (K): H 7.790 7.790 7.696 0.094 RESID 50 (T): N 121.190 121.190 115.107 6.083 RESID 50 (T): HA 4.254 4.254 5.066 -0.812 RESID 50 (T): CA 63.304 63.304 60.681 2.623 RESID 50 (T): CB 68.732 68.732 69.912 -1.180 RESID 50 (T): H 8.735 8.735 8.398 0.337 RESID 51 (L): N 127.406 127.406 123.899 3.507 RESID 51 (L): HA 3.973 3.973 4.161 -0.188 RESID 51 (L): CA 54.125 54.125 53.883 0.242 RESID 51 (L): CB 41.715 41.715 42.891 -1.176 RESID 51 (L): H 8.586 8.586 8.349 0.237 RESID 52 (D): N 126.711 126.711 125.443 1.268 RESID 52 (D): HA 4.840 4.840 4.893 -0.053 RESID 52 (D): CA 51.377 51.377 52.655 -1.278 RESID 52 (D): CB 43.019 43.019 42.089 0.930 RESID 52 (D): H 8.974 8.974 8.135 0.839 RESID 53 (P): HA 4.095 4.095 4.484 -0.389 RESID 53 (P): CA 64.240 64.240 64.288 -0.048 RESID 53 (P): CB 33.077 33.077 32.294 0.784 RESID 54 (S): N 110.024 110.024 113.277 -3.253 RESID 54 (S): HA 4.330 4.330 4.318 0.012 RESID 54 (S): CA 59.971 59.971 59.342 0.629 RESID 54 (S): CB 63.881 63.881 63.139 0.742 RESID 54 (S): H 8.643 8.643 8.385 0.258 RESID 55 (L): N 123.514 123.514 120.284 3.230 RESID 55 (L): HA 4.645 4.645 4.559 0.086 RESID 55 (L): CA 50.579 50.579 54.364 -3.785 RESID 55 (L): CB 43.928 43.928 43.151 0.777 RESID 55 (L): H 7.722 7.722 7.369 0.353 RESID 56 (T): N 107.845 107.845 109.365 -1.520 RESID 56 (T): HA 4.921 4.921 4.572 0.349 RESID 56 (T): CA 60.266 60.266 60.882 -0.616 RESID 56 (T): CB 71.553 71.553 70.100 1.454 RESID 56 (T): H 8.335 8.335 8.062 0.273 RESID 57 (L): N 118.354 118.354 120.254 -1.900 RESID 57 (L): HA 3.992 3.992 4.573 -0.581 RESID 57 (L): CA 58.658 58.658 57.048 1.610 RESID 57 (L): CB 39.774 39.774 42.320 -2.546 RESID 57 (L): H 8.117 8.117 8.697 -0.580 RESID 58 (A): N 120.467 120.467 118.858 1.609 RESID 58 (A): HA 4.075 4.075 4.233 -0.158 RESID 58 (A): CA 55.047 55.047 53.675 1.372 RESID 58 (A): CB 18.267 18.267 18.501 -0.234 RESID 58 (A): H 8.730 8.730 8.383 0.347 RESID 59 (E): N 119.907 119.907 117.726 2.181 RESID 59 (E): HA 3.935 3.935 4.186 -0.251 RESID 59 (E): CA 58.914 58.914 57.524 1.390 RESID 59 (E): CB 29.623 29.623 29.816 -0.193 RESID 59 (E): H 7.890 7.890 8.417 -0.527 RESID 60 (Y): N 116.582 116.582 118.732 -2.150 RESID 60 (Y): HA 4.554 4.554 4.477 0.077 RESID 60 (Y): CA 59.463 59.463 58.451 1.012 RESID 60 (Y): CB 40.288 40.288 39.483 0.805 RESID 60 (Y): H 7.448 7.448 7.581 -0.133 RESID 61 (G): N 109.141 109.141 108.207 0.934 RESID 61 (G): CA 46.380 46.380 45.023 1.357 RESID 61 (G): H 8.067 8.067 7.871 0.196 RESID 62 (I): N 120.506 120.506 121.761 -1.255 RESID 62 (I): HA 3.614 3.614 4.467 -0.853 RESID 62 (I): CA 61.392 61.392 60.855 0.537 RESID 62 (I): CB 36.445 36.445 38.712 -2.267 RESID 62 (I): H 7.416 7.416 7.613 -0.197 RESID 63 (T): N 117.984 117.984 118.638 -0.654 RESID 63 (T): HA 4.528 4.528 4.875 -0.347 RESID 63 (T): CA 58.942 58.942 59.158 -0.216 RESID 63 (T): CB 68.304 68.304 69.043 -0.739 RESID 63 (T): H 7.408 7.408 8.272 -0.864 RESID 64 (P): HA 4.237 4.237 4.273 -0.036 RESID 64 (P): CA 64.568 64.568 62.902 1.666 RESID 64 (P): CB 31.861 31.861 31.949 -0.088 RESID 65 (G): N 112.539 112.539 110.134 2.405 RESID 65 (G): CA 44.719 44.719 45.038 -0.319 RESID 65 (G): H 9.286 9.286 8.348 0.938 RESID 66 (S): N 116.523 116.523 117.319 -0.796 RESID 66 (S): HA 4.535 4.535 4.809 -0.274 RESID 66 (S): CA 60.415 60.415 57.347 3.068 RESID 66 (S): CB 64.604 64.604 64.698 -0.094 RESID 66 (S): H 7.822 7.822 7.850 -0.028 RESID 67 (T): N 118.238 118.238 114.785 3.453 RESID 67 (T): HA 5.342 5.342 4.452 0.890 RESID 67 (T): CA 62.059 62.059 61.635 0.424 RESID 67 (T): CB 70.858 70.858 69.150 1.708 RESID 67 (T): H 8.715 8.715 8.372 0.343 RESID 68 (I): N 126.891 126.891 121.674 5.217 RESID 68 (I): HA 4.761 4.761 4.684 0.077 RESID 68 (I): CA 59.434 59.434 59.530 -0.096 RESID 68 (I): CB 40.783 40.783 40.002 0.781 RESID 68 (I): H 9.097 9.097 8.101 0.996 RESID 69 (T): N 120.333 120.333 117.278 3.055 RESID 69 (T): HA 4.566 4.566 4.795 -0.229 RESID 69 (T): CA 63.014 63.014 60.626 2.388 RESID 69 (T): CB 70.043 70.043 70.247 -0.204 RESID 69 (T): H 8.903 8.903 8.287 0.616 RESID 70 (L): N 126.490 126.490 121.136 5.354 RESID 70 (L): HA 4.984 4.984 5.427 -0.443 RESID 70 (L): CA 54.088 54.088 53.097 0.991 RESID 70 (L): CB 44.772 44.772 44.568 0.204 RESID 70 (L): H 8.191 8.191 7.846 0.345 RESID 71 (E): N 125.912 125.912 119.505 6.407 RESID 71 (E): HA 4.505 4.505 4.686 -0.181 RESID 71 (E): CA 54.828 54.828 55.215 -0.388 RESID 71 (E): CB 33.391 33.391 33.693 -0.302 RESID 71 (E): H 9.089 9.089 8.219 0.870 RESID 72 (I): N 123.229 123.229 121.190 2.039 RESID 72 (I): HA 4.570 4.570 4.416 0.154 RESID 72 (I): CA 59.629 59.629 59.931 -0.302 RESID 72 (I): CB 38.376 38.376 41.409 -3.033 RESID 72 (I): H 8.526 8.526 8.398 0.128 RESID 73 (K): N 129.392 129.392 126.444 2.948 RESID 73 (K): HA 4.178 4.178 4.503 -0.325 RESID 73 (K): CA 56.564 56.564 55.990 0.574 RESID 73 (K): CB 33.320 33.320 33.055 0.265 RESID 73 (K): H 8.837 8.837 8.572 0.265 RESID 74 (K): N 123.476 123.476 123.032 0.444 RESID 74 (K): HA 4.255 4.255 4.240 0.015 RESID 74 (K): CA 56.000 56.000 56.857 -0.857 RESID 74 (K): CB 33.223 33.223 33.132 0.091 RESID 74 (K): H 8.266 8.266 8.583 -0.317 RESID 75 (K): N 124.450 124.450 120.255 4.195 RESID 75 (K): HA 4.245 4.245 4.402 -0.157 RESID 75 (K): CA 56.677 56.677 56.061 0.616 RESID 75 (K): CB 32.876 32.876 33.178 -0.302 RESID 75 (K): H 8.572 8.572 7.918 0.654 RESID 76 (G): N 110.666 110.666 109.434 1.232 RESID 76 (G): CA 45.330 45.330 45.511 -0.181 RESID 76 (G): H 8.549 8.549 8.503 0.046 RESID 77 (G): N 108.740 108.740 107.383 1.357 RESID 77 (G): CA 45.300 45.300 45.109 0.191 RESID 77 (G): H 8.332 8.332 8.288 0.044 RESID 78 (L): N 121.371 121.371 122.652 -1.281 RESID 78 (L): HA 4.263 4.263 4.682 -0.419 RESID 78 (L): CA 55.127 55.127 54.922 0.205 RESID 78 (L): CB 42.290 42.290 43.140 -0.850 RESID 78 (L): H 8.165 8.165 8.333 -0.168 N HA C CA CB H RESID 3 (T): -2.079 0.147 ----- -0.926 1.276 0.300 RESID 4 (I): -0.107 -0.114 ----- 0.197 0.820 -0.327 RESID 5 (N): 0.269 -0.251 ----- -0.038 0.104 0.409 RESID 6 (I): 0.458 0.609 ----- -1.309 0.501 0.602 RESID 7 (T): 1.010 -0.184 ----- 1.191 0.065 0.733 RESID 8 (L): 0.809 -0.106 ----- 1.297 -3.204 1.125 RESID 9 (P): ----- 0.000 ----- 0.556 0.248 ----- RESID 10 (D): -3.785 -0.161 ----- -1.371 -1.087 -0.491 RESID 11 (G): 1.676 ----- ----- 0.275 ----- 0.591 RESID 12 (K): 1.784 -0.285 ----- 1.195 -0.231 0.002 RESID 13 (T): 1.450 -0.439 ----- 1.345 0.286 0.052 RESID 14 (L): 6.099 -0.095 ----- -0.685 -1.072 0.981 RESID 15 (T): 5.438 -0.203 ----- 0.942 0.761 0.511 RESID 16 (L): -1.665 -0.121 ----- -0.040 -0.891 -0.149 RESID 17 (T): -0.864 0.034 ----- 0.495 -0.304 0.294 RESID 18 (V): -6.674 -0.502 ----- -1.194 2.299 0.038 RESID 19 (T): -1.955 0.028 ----- -0.059 -1.153 -1.504 RESID 20 (P): ----- -0.091 ----- 0.994 -0.206 ----- RESID 21 (E): -2.818 -0.012 ----- 0.635 -0.822 -0.368 RESID 22 (F): 3.788 -0.100 ----- 0.386 -0.264 0.191 RESID 23 (T): 0.112 0.334 ----- -0.290 1.316 0.521 RESID 24 (V): 2.250 -0.344 ----- -0.014 -0.605 0.681 RESID 25 (K): 1.468 -0.118 ----- 0.245 0.645 0.497 RESID 26 (E): -2.020 -0.500 ----- -0.078 -0.190 0.189 RESID 27 (L): 1.853 -0.103 ----- 0.024 -0.127 -0.410 RESID 28 (A): 1.075 -0.256 ----- 0.801 -0.396 1.146 RESID 29 (E): -1.315 -0.221 ----- 1.069 0.007 0.425 RESID 30 (E): 1.008 0.112 ----- -0.257 -0.838 0.094 RESID 31 (I): -0.566 -0.539 ----- 2.530 0.276 1.020 RESID 32 (A): -1.089 -0.495 ----- 1.403 -0.900 0.779 RESID 33 (R): -0.938 0.022 ----- 0.326 0.127 0.251 RESID 34 (R): 1.044 -0.155 ----- 0.501 -0.320 -0.006 RESID 35 (L): -3.124 -0.106 ----- -0.497 0.039 0.535 RESID 36 (G): 2.612 ----- ----- 1.454 ----- -0.088 RESID 37 (L): 0.633 -0.076 ----- -0.401 0.320 0.234 RESID 38 (S): -0.167 0.081 ----- -0.433 0.147 0.328 RESID 39 (P): ----- -0.308 ----- 0.999 -0.517 ----- RESID 40 (E): 0.751 -0.074 ----- 0.326 -0.546 0.177 RESID 41 (D): 0.894 -0.008 ----- -0.853 -0.965 0.113 RESID 42 (I): -3.613 -0.460 ----- -0.801 0.925 -0.233 RESID 43 (K): 0.633 -0.133 ----- 0.124 -0.727 0.686 RESID 44 (L): 0.364 0.750 ----- -1.868 1.881 -0.026 RESID 45 (T): -8.162 0.286 ----- -2.237 2.053 0.433 RESID 46 (H): -5.185 0.103 ----- 0.523 2.455 -0.391 RESID 47 (N): 1.895 -0.090 ----- -0.355 -0.616 -0.120 RESID 48 (G): -0.630 ----- ----- 0.167 ----- 0.100 RESID 49 (K): -1.309 -0.058 ----- -0.592 0.115 0.094 RESID 50 (T): 6.083 -0.812 ----- 2.623 -1.180 0.337 RESID 51 (L): 3.507 -0.188 ----- 0.242 -1.176 0.237 RESID 52 (D): 1.268 -0.053 ----- -1.278 0.930 0.839 RESID 53 (P): ----- -0.389 ----- -0.048 0.784 ----- RESID 54 (S): -3.253 0.012 ----- 0.629 0.742 0.258 RESID 55 (L): 3.230 0.086 ----- -3.785 0.777 0.353 RESID 56 (T): -1.520 0.349 ----- -0.616 1.454 0.273 RESID 57 (L): -1.900 -0.581 ----- 1.610 -2.546 -0.580 RESID 58 (A): 1.609 -0.158 ----- 1.372 -0.234 0.347 RESID 59 (E): 2.181 -0.251 ----- 1.390 -0.193 -0.527 RESID 60 (Y): -2.150 0.077 ----- 1.012 0.805 -0.133 RESID 61 (G): 0.934 ----- ----- 1.357 ----- 0.196 RESID 62 (I): -1.255 -0.853 ----- 0.537 -2.267 -0.197 RESID 63 (T): -0.654 -0.347 ----- -0.216 -0.739 -0.864 RESID 64 (P): ----- -0.036 ----- 1.666 -0.088 ----- RESID 65 (G): 2.405 ----- ----- -0.319 ----- 0.938 RESID 66 (S): -0.796 -0.274 ----- 3.068 -0.094 -0.028 RESID 67 (T): 3.453 0.890 ----- 0.424 1.708 0.343 RESID 68 (I): 5.217 0.077 ----- -0.096 0.781 0.996 RESID 69 (T): 3.055 -0.229 ----- 2.388 -0.204 0.616 RESID 70 (L): 5.354 -0.443 ----- 0.991 0.204 0.345 RESID 71 (E): 6.407 -0.181 ----- -0.388 -0.302 0.870 RESID 72 (I): 2.039 0.154 ----- -0.302 -3.033 0.128 RESID 73 (K): 2.948 -0.325 ----- 0.574 0.265 0.265 RESID 74 (K): 0.444 0.015 ----- -0.857 0.091 -0.317 RESID 75 (K): 4.195 -0.157 ----- 0.616 -0.302 0.654 RESID 76 (G): 1.232 ----- ----- -0.181 ----- 0.046 RESID 77 (G): 1.357 ----- ----- 0.191 ----- 0.044 RESID 78 (L): -1.281 -0.419 ----- 0.205 -0.850 -0.168 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 72 Average Difference: -0.559 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 84 Average Difference: 0.072 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 77 Average Difference: -0.239 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 70 Average Difference: 0.076 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 72 Average Difference: -0.215 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.738 4.969 RESID 2 (D): HA 4.798 4.798 4.905 -0.107 RESID 2 (D): CA 54.249 54.249 54.799 -0.550 RESID 2 (D): CB 42.163 42.163 43.119 -0.956 RESID 2 (D): H 8.479 8.479 8.268 0.211 RESID 3 (T): N 109.876 109.876 113.149 -3.273 RESID 3 (T): HA 5.324 5.324 5.282 0.042 RESID 3 (T): CA 59.553 59.553 60.586 -1.033 RESID 3 (T): CB 72.235 72.235 70.365 1.870 RESID 3 (T): H 7.857 7.857 7.648 0.209 RESID 4 (I): N 115.792 115.792 116.665 -0.873 RESID 4 (I): HA 4.464 4.464 4.664 -0.200 RESID 4 (I): CA 59.314 59.314 59.160 0.153 RESID 4 (I): CB 41.940 41.940 41.306 0.634 RESID 4 (I): H 8.665 8.665 8.766 -0.101 RESID 5 (N): N 119.913 119.913 121.028 -1.115 RESID 5 (N): HA 5.438 5.438 5.380 0.058 RESID 5 (N): CA 51.594 51.594 52.924 -1.330 RESID 5 (N): CB 41.031 41.031 40.447 0.584 RESID 5 (N): H 8.457 8.457 8.112 0.345 RESID 6 (I): N 122.674 122.674 122.599 0.075 RESID 6 (I): HA 5.035 5.035 4.428 0.607 RESID 6 (I): CA 57.857 57.857 59.087 -1.230 RESID 6 (I): CB 38.947 38.947 38.133 0.814 RESID 6 (I): H 9.426 9.426 8.803 0.623 RESID 7 (T): N 124.398 124.398 123.858 0.540 RESID 7 (T): HA 4.512 4.512 4.662 -0.150 RESID 7 (T): CA 62.639 62.639 62.016 0.623 RESID 7 (T): CB 69.074 69.074 69.509 -0.435 RESID 7 (T): H 9.152 9.152 8.285 0.867 RESID 8 (L): N 127.909 127.909 127.266 0.643 RESID 8 (L): HA 4.601 4.601 4.905 -0.304 RESID 8 (L): CA 53.537 53.537 51.698 1.839 RESID 8 (L): CB 39.928 39.928 44.171 -4.243 RESID 8 (L): H 8.992 8.992 7.943 1.049 RESID 9 (P): HA 4.419 4.419 4.387 0.032 RESID 9 (P): CA 65.184 65.184 65.151 0.033 RESID 9 (P): CB 31.999 31.999 31.726 0.273 RESID 10 (D): N 113.521 113.521 117.087 -3.566 RESID 10 (D): HA 4.490 4.490 4.614 -0.124 RESID 10 (D): CA 53.129 53.129 53.995 -0.866 RESID 10 (D): CB 39.986 39.986 41.278 -1.292 RESID 10 (D): H 7.678 7.678 8.033 -0.355 RESID 11 (G): N 108.658 108.658 107.118 1.540 RESID 11 (G): CA 45.218 45.218 44.966 0.252 RESID 11 (G): H 8.376 8.376 7.777 0.599 RESID 12 (K): N 121.449 121.449 119.510 1.939 RESID 12 (K): HA 4.331 4.331 4.655 -0.324 RESID 12 (K): CA 56.660 56.660 55.305 1.355 RESID 12 (K): CB 33.199 33.199 33.678 -0.479 RESID 12 (K): H 7.766 7.766 7.770 -0.004 RESID 13 (T): N 113.928 113.928 113.658 0.270 RESID 13 (T): HA 5.193 5.193 5.610 -0.417 RESID 13 (T): CA 61.734 61.734 59.979 1.755 RESID 13 (T): CB 71.481 71.481 70.486 0.995 RESID 13 (T): H 8.248 8.248 8.281 -0.033 RESID 14 (L): N 128.446 128.446 124.030 4.416 RESID 14 (L): HA 4.739 4.739 4.866 -0.127 RESID 14 (L): CA 53.403 53.403 54.146 -0.743 RESID 14 (L): CB 45.480 45.480 45.950 -0.471 RESID 14 (L): H 9.270 9.270 8.333 0.937 RESID 15 (T): N 123.048 123.048 118.044 5.004 RESID 15 (T): HA 5.191 5.191 5.252 -0.061 RESID 15 (T): CA 61.986 61.986 60.769 1.217 RESID 15 (T): CB 70.339 70.339 69.686 0.653 RESID 15 (T): H 8.759 8.759 8.170 0.589 RESID 16 (L): N 125.874 125.874 127.835 -1.961 RESID 16 (L): HA 4.770 4.770 4.729 0.041 RESID 16 (L): CA 53.222 53.222 53.474 -0.252 RESID 16 (L): CB 45.322 45.322 46.174 -0.852 RESID 16 (L): H 8.551 8.551 8.948 -0.397 RESID 17 (T): N 117.080 117.080 121.980 -4.900 RESID 17 (T): HA 4.629 4.629 4.430 0.199 RESID 17 (T): CA 61.950 61.950 62.070 -0.120 RESID 17 (T): CB 69.202 69.202 68.900 0.302 RESID 17 (T): H 8.342 8.342 8.354 -0.012 RESID 18 (V): N 116.699 116.699 122.112 -5.413 RESID 18 (V): HA 3.910 3.910 3.955 -0.045 RESID 18 (V): CA 58.565 58.565 58.487 0.078 RESID 18 (V): CB 35.910 35.910 34.155 1.755 RESID 18 (V): H 8.131 8.131 7.990 0.141 RESID 19 (T): N 110.389 110.389 107.248 3.141 RESID 19 (T): HA 4.807 4.807 4.861 -0.054 RESID 19 (T): CA 58.916 58.916 58.297 0.619 RESID 19 (T): CB 68.674 68.674 70.350 -1.676 RESID 19 (T): H 6.219 6.219 7.460 -1.241 RESID 20 (P): HA 4.382 4.382 4.362 0.020 RESID 20 (P): CA 65.110 65.110 64.815 0.295 RESID 20 (P): CB 31.996 31.996 31.993 0.003 RESID 21 (E): N 113.087 113.087 115.161 -2.074 RESID 21 (E): HA 4.350 4.350 4.313 0.037 RESID 21 (E): CA 56.513 56.513 55.856 0.657 RESID 21 (E): CB 29.153 29.153 29.718 -0.565 RESID 21 (E): H 7.960 7.960 8.267 -0.307 RESID 22 (F): N 123.828 123.828 119.917 3.911 RESID 22 (F): HA 4.518 4.518 4.558 -0.040 RESID 22 (F): CA 58.778 58.778 58.232 0.546 RESID 22 (F): CB 40.224 40.224 40.293 -0.069 RESID 22 (F): H 7.724 7.724 7.807 -0.083 RESID 23 (T): N 114.031 114.031 113.870 0.161 RESID 23 (T): HA 4.791 4.791 4.390 0.401 RESID 23 (T): CA 60.340 60.340 60.740 -0.400 RESID 23 (T): CB 71.791 71.791 71.102 0.689 RESID 23 (T): H 8.504 8.504 7.898 0.606 RESID 24 (V): N 122.541 122.541 120.735 1.806 RESID 24 (V): HA 3.427 3.427 3.792 -0.365 RESID 24 (V): CA 66.745 66.745 66.161 0.584 RESID 24 (V): CB 30.735 30.735 30.835 -0.100 RESID 24 (V): H 8.918 8.918 8.287 0.631 RESID 25 (K): N 121.079 121.079 120.002 1.077 RESID 25 (K): HA 3.912 3.912 4.068 -0.156 RESID 25 (K): CA 59.950 59.950 59.431 0.520 RESID 25 (K): CB 32.824 32.824 32.190 0.634 RESID 25 (K): H 8.622 8.622 8.151 0.471 RESID 26 (E): N 118.646 118.646 120.448 -1.802 RESID 26 (E): HA 3.859 3.859 4.091 -0.232 RESID 26 (E): CA 59.012 59.012 59.111 -0.098 RESID 26 (E): CB 29.344 29.344 29.636 -0.292 RESID 26 (E): H 7.734 7.734 7.528 0.206 RESID 27 (L): N 122.155 122.155 120.632 1.523 RESID 27 (L): HA 4.136 4.136 4.299 -0.163 RESID 27 (L): CA 58.226 58.226 57.758 0.468 RESID 27 (L): CB 41.986 41.986 42.244 -0.258 RESID 27 (L): H 8.000 8.000 8.326 -0.326 RESID 28 (A): N 121.362 121.362 120.263 1.099 RESID 28 (A): HA 3.837 3.837 4.091 -0.254 RESID 28 (A): CA 55.872 55.872 55.115 0.757 RESID 28 (A): CB 17.902 17.902 18.275 -0.373 RESID 28 (A): H 8.899 8.899 7.766 1.133 RESID 29 (E): N 116.582 116.582 118.392 -1.810 RESID 29 (E): HA 3.814 3.814 4.042 -0.228 RESID 29 (E): CA 59.849 59.849 59.039 0.810 RESID 29 (E): CB 29.185 29.185 28.880 0.305 RESID 29 (E): H 8.437 8.437 7.973 0.464 RESID 30 (E): N 121.430 121.430 120.081 1.349 RESID 30 (E): HA 4.293 4.293 4.157 0.136 RESID 30 (E): CA 58.829 58.829 58.998 -0.169 RESID 30 (E): CB 28.720 28.720 29.893 -1.173 RESID 30 (E): H 7.877 7.877 7.715 0.162 RESID 31 (I): N 119.644 119.644 120.283 -0.639 RESID 31 (I): HA 3.289 3.289 3.850 -0.561 RESID 31 (I): CA 65.937 65.937 63.412 2.525 RESID 31 (I): CB 38.338 38.338 38.184 0.154 RESID 31 (I): H 8.438 8.438 7.505 0.933 RESID 32 (A): N 120.190 120.190 121.945 -1.755 RESID 32 (A): HA 3.637 3.637 4.032 -0.395 RESID 32 (A): CA 56.071 56.071 54.908 1.163 RESID 32 (A): CB 17.287 17.287 18.235 -0.948 RESID 32 (A): H 8.609 8.609 7.761 0.848 RESID 33 (R): N 116.846 116.846 117.641 -0.795 RESID 33 (R): HA 4.085 4.085 4.055 0.030 RESID 33 (R): CA 59.367 59.367 58.971 0.396 RESID 33 (R): CB 30.575 30.575 30.437 0.138 RESID 33 (R): H 7.817 7.817 7.671 0.146 RESID 34 (R): N 118.212 118.212 117.134 1.078 RESID 34 (R): HA 4.078 4.078 4.234 -0.156 RESID 34 (R): CA 58.321 58.321 57.887 0.434 RESID 34 (R): CB 29.771 29.771 30.137 -0.366 RESID 34 (R): H 7.922 7.922 7.997 -0.075 RESID 35 (L): N 115.523 115.523 118.542 -3.019 RESID 35 (L): HA 4.426 4.426 4.525 -0.099 RESID 35 (L): CA 54.601 54.601 55.100 -0.499 RESID 35 (L): CB 42.895 42.895 42.842 0.053 RESID 35 (L): H 7.999 7.999 7.476 0.523 RESID 36 (G): N 110.277 110.277 107.920 2.357 RESID 36 (G): CA 46.906 46.906 45.648 1.258 RESID 36 (G): H 7.864 7.864 8.007 -0.143 RESID 37 (L): N 119.310 119.310 118.197 1.113 RESID 37 (L): HA 4.691 4.691 4.674 0.017 RESID 37 (L): CA 52.642 52.642 52.926 -0.284 RESID 37 (L): CB 45.355 45.355 44.668 0.687 RESID 37 (L): H 8.025 8.025 7.656 0.369 RESID 38 (S): N 115.906 115.906 115.148 0.758 RESID 38 (S): HA 4.955 4.955 4.924 0.031 RESID 38 (S): CA 55.376 55.376 55.953 -0.577 RESID 38 (S): CB 63.732 63.732 64.242 -0.510 RESID 38 (S): H 8.662 8.662 8.360 0.302 RESID 39 (P): HA 3.976 3.976 4.317 -0.341 RESID 39 (P): CA 65.434 65.434 64.358 1.077 RESID 39 (P): CB 31.527 31.527 32.107 -0.580 RESID 40 (E): N 115.609 115.609 115.074 0.535 RESID 40 (E): HA 4.115 4.115 4.186 -0.071 RESID 40 (E): CA 57.861 57.861 57.434 0.427 RESID 40 (E): CB 28.842 28.842 29.288 -0.446 RESID 40 (E): H 8.455 8.455 8.264 0.191 RESID 41 (D): N 118.239 118.239 117.266 0.973 RESID 41 (D): HA 4.711 4.711 4.731 -0.020 RESID 41 (D): CA 54.862 54.862 55.970 -1.108 RESID 41 (D): CB 41.920 41.920 42.861 -0.942 RESID 41 (D): H 7.814 7.814 7.649 0.165 RESID 42 (I): N 116.579 116.579 119.444 -2.865 RESID 42 (I): HA 4.305 4.305 4.146 0.159 RESID 42 (I): CA 60.232 60.232 61.330 -1.097 RESID 42 (I): CB 39.070 39.070 38.262 0.808 RESID 42 (I): H 7.069 7.069 7.283 -0.214 RESID 43 (K): N 128.374 128.374 127.484 0.890 RESID 43 (K): HA 4.489 4.489 4.696 -0.207 RESID 43 (K): CA 54.924 54.924 54.682 0.242 RESID 43 (K): CB 35.322 35.322 36.169 -0.847 RESID 43 (K): H 8.709 8.709 8.126 0.583 RESID 44 (L): N 126.700 126.700 126.186 0.514 RESID 44 (L): HA 5.368 5.368 4.636 0.732 RESID 44 (L): CA 52.839 52.839 54.401 -1.562 RESID 44 (L): CB 44.529 44.529 43.469 1.060 RESID 44 (L): H 8.929 8.929 8.781 0.148 RESID 45 (T): N 112.945 112.945 119.308 -6.363 RESID 45 (T): HA 5.282 5.282 5.043 0.239 RESID 45 (T): CA 59.240 59.240 61.288 -2.048 RESID 45 (T): CB 72.146 72.146 70.453 1.693 RESID 45 (T): H 8.846 8.846 8.334 0.512 RESID 46 (H): N 120.347 120.347 124.613 -4.266 RESID 46 (H): HA 4.956 4.956 4.843 0.113 RESID 46 (H): CA 55.757 55.757 55.577 0.180 RESID 46 (H): CB 34.673 34.673 32.562 2.111 RESID 46 (H): H 8.620 8.620 9.139 -0.519 RESID 47 (N): N 128.187 128.187 126.257 1.930 RESID 47 (N): HA 4.178 4.178 4.281 -0.103 RESID 47 (N): CA 53.481 53.481 53.836 -0.355 RESID 47 (N): CB 36.888 36.888 37.555 -0.667 RESID 47 (N): H 9.136 9.136 9.169 -0.033 RESID 48 (G): N 103.028 103.028 103.539 -0.511 RESID 48 (G): CA 45.279 45.279 45.098 0.181 RESID 48 (G): H 8.633 8.633 8.490 0.143 RESID 49 (K): N 121.730 121.730 122.572 -0.842 RESID 49 (K): HA 4.572 4.572 4.659 -0.087 RESID 49 (K): CA 54.677 54.677 55.251 -0.574 RESID 49 (K): CB 33.823 33.823 34.216 -0.393 RESID 49 (K): H 7.790 7.790 7.649 0.141 RESID 50 (T): N 121.190 121.190 113.788 7.402 RESID 50 (T): HA 4.254 4.254 5.152 -0.898 RESID 50 (T): CA 63.304 63.304 60.714 2.590 RESID 50 (T): CB 68.732 68.732 70.058 -1.326 RESID 50 (T): H 8.735 8.735 8.342 0.393 RESID 51 (L): N 127.406 127.406 122.576 4.830 RESID 51 (L): HA 3.973 3.973 4.180 -0.207 RESID 51 (L): CA 54.125 54.125 54.130 -0.005 RESID 51 (L): CB 41.715 41.715 42.988 -1.273 RESID 51 (L): H 8.586 8.586 8.177 0.409 RESID 52 (D): N 126.711 126.711 124.461 2.250 RESID 52 (D): HA 4.840 4.840 4.924 -0.084 RESID 52 (D): CA 51.377 51.377 51.559 -0.182 RESID 52 (D): CB 43.019 43.019 43.230 -0.210 RESID 52 (D): H 8.974 8.974 8.074 0.900 RESID 53 (P): HA 4.095 4.095 4.327 -0.232 RESID 53 (P): CA 64.240 64.240 64.458 -0.218 RESID 53 (P): CB 33.077 33.077 32.189 0.888 RESID 54 (S): N 110.024 110.024 112.873 -2.849 RESID 54 (S): HA 4.330 4.330 4.287 0.043 RESID 54 (S): CA 59.971 59.971 59.844 0.127 RESID 54 (S): CB 63.881 63.881 63.338 0.543 RESID 54 (S): H 8.643 8.643 7.941 0.702 RESID 55 (L): N 123.514 123.514 122.185 1.329 RESID 55 (L): HA 4.645 4.645 4.514 0.131 RESID 55 (L): CA 50.579 50.579 53.917 -3.338 RESID 55 (L): CB 43.928 43.928 43.457 0.471 RESID 55 (L): H 7.722 7.722 7.476 0.246 RESID 56 (T): N 107.845 107.845 109.288 -1.443 RESID 56 (T): HA 4.921 4.921 4.585 0.336 RESID 56 (T): CA 60.266 60.266 61.078 -0.812 RESID 56 (T): CB 71.553 71.553 70.847 0.707 RESID 56 (T): H 8.335 8.335 8.119 0.216 RESID 57 (L): N 118.354 118.354 120.678 -2.324 RESID 57 (L): HA 3.992 3.992 4.583 -0.591 RESID 57 (L): CA 58.658 58.658 57.078 1.579 RESID 57 (L): CB 39.774 39.774 42.164 -2.390 RESID 57 (L): H 8.117 8.117 8.810 -0.693 RESID 58 (A): N 120.467 120.467 119.309 1.158 RESID 58 (A): HA 4.075 4.075 4.237 -0.162 RESID 58 (A): CA 55.047 55.047 53.865 1.181 RESID 58 (A): CB 18.267 18.267 18.404 -0.137 RESID 58 (A): H 8.730 8.730 8.344 0.386 RESID 59 (E): N 119.907 119.907 118.008 1.899 RESID 59 (E): HA 3.935 3.935 4.181 -0.246 RESID 59 (E): CA 58.914 58.914 57.891 1.023 RESID 59 (E): CB 29.623 29.623 29.743 -0.120 RESID 59 (E): H 7.890 7.890 8.372 -0.482 RESID 60 (Y): N 116.582 116.582 118.245 -1.663 RESID 60 (Y): HA 4.554 4.554 4.444 0.110 RESID 60 (Y): CA 59.463 59.463 58.877 0.586 RESID 60 (Y): CB 40.288 40.288 39.169 1.119 RESID 60 (Y): H 7.448 7.448 7.676 -0.228 RESID 61 (G): N 109.141 109.141 107.828 1.313 RESID 61 (G): CA 46.380 46.380 45.017 1.363 RESID 61 (G): H 8.067 8.067 7.959 0.108 RESID 62 (I): N 120.506 120.506 120.748 -0.242 RESID 62 (I): HA 3.614 3.614 4.520 -0.906 RESID 62 (I): CA 61.392 61.392 60.377 1.015 RESID 62 (I): CB 36.445 36.445 39.230 -2.785 RESID 62 (I): H 7.416 7.416 7.474 -0.058 RESID 63 (T): N 117.984 117.984 117.423 0.561 RESID 63 (T): HA 4.528 4.528 4.918 -0.390 RESID 63 (T): CA 58.942 58.942 58.963 -0.021 RESID 63 (T): CB 68.304 68.304 69.598 -1.294 RESID 63 (T): H 7.408 7.408 8.402 -0.994 RESID 64 (P): HA 4.237 4.237 4.266 -0.029 RESID 64 (P): CA 64.568 64.568 63.223 1.345 RESID 64 (P): CB 31.861 31.861 31.869 -0.008 RESID 65 (G): N 112.539 112.539 110.799 1.740 RESID 65 (G): CA 44.719 44.719 44.989 -0.270 RESID 65 (G): H 9.286 9.286 8.262 1.024 RESID 66 (S): N 116.523 116.523 116.918 -0.395 RESID 66 (S): HA 4.535 4.535 4.765 -0.230 RESID 66 (S): CA 60.415 60.415 57.561 2.854 RESID 66 (S): CB 64.604 64.604 65.265 -0.661 RESID 66 (S): H 7.822 7.822 7.660 0.162 RESID 67 (T): N 118.238 118.238 114.122 4.116 RESID 67 (T): HA 5.342 5.342 4.406 0.936 RESID 67 (T): CA 62.059 62.059 61.420 0.639 RESID 67 (T): CB 70.858 70.858 69.457 1.401 RESID 67 (T): H 8.715 8.715 8.282 0.433 RESID 68 (I): N 126.891 126.891 126.105 0.786 RESID 68 (I): HA 4.761 4.761 4.546 0.215 RESID 68 (I): CA 59.434 59.434 58.747 0.687 RESID 68 (I): CB 40.783 40.783 39.141 1.643 RESID 68 (I): H 9.097 9.097 8.254 0.843 RESID 69 (T): N 120.333 120.333 119.669 0.664 RESID 69 (T): HA 4.566 4.566 4.627 -0.061 RESID 69 (T): CA 63.014 63.014 61.843 1.171 RESID 69 (T): CB 70.043 70.043 69.720 0.323 RESID 69 (T): H 8.903 8.903 8.613 0.290 RESID 70 (L): N 126.490 126.490 127.934 -1.444 RESID 70 (L): HA 4.984 4.984 4.773 0.211 RESID 70 (L): CA 54.088 54.088 54.136 -0.048 RESID 70 (L): CB 44.772 44.772 45.137 -0.365 RESID 70 (L): H 8.191 8.191 8.023 0.168 RESID 71 (E): N 125.912 125.912 125.004 0.908 RESID 71 (E): HA 4.505 4.505 4.762 -0.257 RESID 71 (E): CA 54.828 54.828 55.236 -0.408 RESID 71 (E): CB 33.391 33.391 33.243 0.147 RESID 71 (E): H 9.089 9.089 8.220 0.869 RESID 72 (I): N 123.229 123.229 123.751 -0.522 RESID 72 (I): HA 4.570 4.570 4.392 0.178 RESID 72 (I): CA 59.629 59.629 60.401 -0.772 RESID 72 (I): CB 38.376 38.376 39.546 -1.170 RESID 72 (I): H 8.526 8.526 8.523 0.003 RESID 73 (K): N 129.392 129.392 128.008 1.384 RESID 73 (K): HA 4.178 4.178 4.629 -0.451 RESID 73 (K): CA 56.564 56.564 55.543 1.021 RESID 73 (K): CB 33.320 33.320 34.245 -0.925 RESID 73 (K): H 8.837 8.837 8.054 0.783 RESID 74 (K): N 123.476 123.476 119.818 3.658 RESID 74 (K): HA 4.255 4.255 4.505 -0.250 RESID 74 (K): CA 56.000 56.000 56.390 -0.390 RESID 74 (K): CB 33.223 33.223 34.099 -0.876 RESID 74 (K): H 8.266 8.266 8.375 -0.109 RESID 75 (K): N 124.450 124.450 121.078 3.372 RESID 75 (K): HA 4.245 4.245 4.533 -0.288 RESID 75 (K): CA 56.677 56.677 55.517 1.160 RESID 75 (K): CB 32.876 32.876 34.000 -1.124 RESID 75 (K): H 8.572 8.572 7.985 0.587 RESID 76 (G): N 110.666 110.666 108.274 2.392 RESID 76 (G): CA 45.330 45.330 44.883 0.447 RESID 76 (G): H 8.549 8.549 8.527 0.022 RESID 77 (G): N 108.740 108.740 107.387 1.353 RESID 77 (G): CA 45.300 45.300 44.886 0.414 RESID 77 (G): H 8.332 8.332 8.400 -0.068 RESID 78 (L): N 121.371 121.371 119.926 1.445 RESID 78 (L): HA 4.263 4.263 4.747 -0.484 RESID 78 (L): CA 55.127 55.127 55.469 -0.342 RESID 78 (L): CB 42.290 42.290 42.980 -0.690 RESID 78 (L): H 8.165 8.165 8.254 -0.089 N HA C CA CB H RESID 3 (T): -3.273 0.042 ----- -1.033 1.870 0.209 RESID 4 (I): -0.873 -0.200 ----- 0.153 0.634 -0.101 RESID 5 (N): -1.115 0.058 ----- -1.330 0.584 0.345 RESID 6 (I): 0.075 0.607 ----- -1.230 0.814 0.623 RESID 7 (T): 0.540 -0.150 ----- 0.623 -0.435 0.867 RESID 8 (L): 0.643 -0.304 ----- 1.839 -4.243 1.049 RESID 9 (P): ----- 0.032 ----- 0.033 0.273 ----- RESID 10 (D): -3.566 -0.124 ----- -0.866 -1.292 -0.355 RESID 11 (G): 1.540 ----- ----- 0.252 ----- 0.599 RESID 12 (K): 1.939 -0.324 ----- 1.355 -0.479 -0.004 RESID 13 (T): 0.270 -0.417 ----- 1.755 0.995 -0.033 RESID 14 (L): 4.416 -0.127 ----- -0.743 -0.471 0.937 RESID 15 (T): 5.004 -0.061 ----- 1.217 0.653 0.589 RESID 16 (L): -1.961 0.041 ----- -0.252 -0.852 -0.397 RESID 17 (T): -4.900 0.199 ----- -0.120 0.302 -0.012 RESID 18 (V): -5.413 -0.045 ----- 0.078 1.755 0.141 RESID 19 (T): 3.141 -0.054 ----- 0.619 -1.676 -1.241 RESID 20 (P): ----- 0.020 ----- 0.295 0.003 ----- RESID 21 (E): -2.074 0.037 ----- 0.657 -0.565 -0.307 RESID 22 (F): 3.911 -0.040 ----- 0.546 -0.069 -0.083 RESID 23 (T): 0.161 0.401 ----- -0.400 0.689 0.606 RESID 24 (V): 1.806 -0.365 ----- 0.584 -0.100 0.631 RESID 25 (K): 1.077 -0.156 ----- 0.520 0.634 0.471 RESID 26 (E): -1.802 -0.232 ----- -0.098 -0.292 0.206 RESID 27 (L): 1.523 -0.163 ----- 0.468 -0.258 -0.326 RESID 28 (A): 1.099 -0.254 ----- 0.757 -0.373 1.133 RESID 29 (E): -1.810 -0.228 ----- 0.810 0.305 0.464 RESID 30 (E): 1.349 0.136 ----- -0.169 -1.173 0.162 RESID 31 (I): -0.639 -0.561 ----- 2.525 0.154 0.933 RESID 32 (A): -1.755 -0.395 ----- 1.163 -0.948 0.848 RESID 33 (R): -0.795 0.030 ----- 0.396 0.138 0.146 RESID 34 (R): 1.078 -0.156 ----- 0.434 -0.366 -0.075 RESID 35 (L): -3.019 -0.099 ----- -0.499 0.053 0.523 RESID 36 (G): 2.357 ----- ----- 1.258 ----- -0.143 RESID 37 (L): 1.113 0.017 ----- -0.284 0.687 0.369 RESID 38 (S): 0.758 0.031 ----- -0.577 -0.510 0.302 RESID 39 (P): ----- -0.341 ----- 1.077 -0.580 ----- RESID 40 (E): 0.535 -0.071 ----- 0.427 -0.446 0.191 RESID 41 (D): 0.973 -0.020 ----- -1.108 -0.942 0.165 RESID 42 (I): -2.865 0.159 ----- -1.097 0.808 -0.214 RESID 43 (K): 0.890 -0.207 ----- 0.242 -0.847 0.583 RESID 44 (L): 0.514 0.732 ----- -1.562 1.060 0.148 RESID 45 (T): -6.363 0.239 ----- -2.048 1.693 0.512 RESID 46 (H): -4.266 0.113 ----- 0.180 2.111 -0.519 RESID 47 (N): 1.930 -0.103 ----- -0.355 -0.667 -0.033 RESID 48 (G): -0.511 ----- ----- 0.181 ----- 0.143 RESID 49 (K): -0.842 -0.087 ----- -0.574 -0.393 0.141 RESID 50 (T): 7.402 -0.898 ----- 2.590 -1.326 0.393 RESID 51 (L): 4.830 -0.207 ----- -0.005 -1.273 0.409 RESID 52 (D): 2.250 -0.084 ----- -0.182 -0.210 0.900 RESID 53 (P): ----- -0.232 ----- -0.218 0.888 ----- RESID 54 (S): -2.849 0.043 ----- 0.127 0.543 0.702 RESID 55 (L): 1.329 0.131 ----- -3.338 0.471 0.246 RESID 56 (T): -1.443 0.336 ----- -0.812 0.707 0.216 RESID 57 (L): -2.324 -0.591 ----- 1.579 -2.390 -0.693 RESID 58 (A): 1.158 -0.162 ----- 1.181 -0.137 0.386 RESID 59 (E): 1.899 -0.246 ----- 1.023 -0.120 -0.482 RESID 60 (Y): -1.663 0.110 ----- 0.586 1.119 -0.228 RESID 61 (G): 1.313 ----- ----- 1.363 ----- 0.108 RESID 62 (I): -0.242 -0.906 ----- 1.015 -2.785 -0.058 RESID 63 (T): 0.561 -0.390 ----- -0.021 -1.294 -0.994 RESID 64 (P): ----- -0.029 ----- 1.345 -0.008 ----- RESID 65 (G): 1.740 ----- ----- -0.270 ----- 1.024 RESID 66 (S): -0.395 -0.230 ----- 2.854 -0.661 0.162 RESID 67 (T): 4.116 0.936 ----- 0.639 1.401 0.433 RESID 68 (I): 0.786 0.215 ----- 0.687 1.643 0.843 RESID 69 (T): 0.664 -0.061 ----- 1.171 0.323 0.290 RESID 70 (L): -1.444 0.211 ----- -0.048 -0.365 0.168 RESID 71 (E): 0.908 -0.257 ----- -0.408 0.147 0.869 RESID 72 (I): -0.522 0.178 ----- -0.772 -1.170 0.003 RESID 73 (K): 1.384 -0.451 ----- 1.021 -0.925 0.783 RESID 74 (K): 3.658 -0.250 ----- -0.390 -0.876 -0.109 RESID 75 (K): 3.372 -0.288 ----- 1.160 -1.124 0.587 RESID 76 (G): 2.392 ----- ----- 0.447 ----- 0.022 RESID 77 (G): 1.353 ----- ----- 0.414 ----- -0.068 RESID 78 (L): 1.445 -0.484 ----- -0.342 -0.690 -0.089 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 72 Average Difference: -0.381 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 84 Average Difference: 0.043 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 77 Average Difference: -0.233 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 70 Average Difference: 0.155 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 72 Average Difference: -0.225 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.044 4.663 RESID 2 (D): HA 4.798 4.798 4.980 -0.182 RESID 2 (D): CA 54.249 54.249 54.431 -0.182 RESID 2 (D): CB 42.163 42.163 43.340 -1.177 RESID 2 (D): H 8.479 8.479 8.307 0.172 RESID 3 (T): N 109.876 109.876 111.882 -2.006 RESID 3 (T): HA 5.324 5.324 5.396 -0.072 RESID 3 (T): CA 59.553 59.553 60.419 -0.866 RESID 3 (T): CB 72.235 72.235 70.891 1.344 RESID 3 (T): H 7.857 7.857 7.591 0.266 RESID 4 (I): N 115.792 115.792 116.191 -0.399 RESID 4 (I): HA 4.464 4.464 4.662 -0.198 RESID 4 (I): CA 59.314 59.314 59.391 -0.077 RESID 4 (I): CB 41.940 41.940 41.678 0.262 RESID 4 (I): H 8.665 8.665 8.299 0.366 RESID 5 (N): N 119.913 119.913 119.967 -0.054 RESID 5 (N): HA 5.438 5.438 5.652 -0.214 RESID 5 (N): CA 51.594 51.594 51.743 -0.149 RESID 5 (N): CB 41.031 41.031 40.995 0.036 RESID 5 (N): H 8.457 8.457 8.218 0.239 RESID 6 (I): N 122.674 122.674 126.174 -3.500 RESID 6 (I): HA 5.035 5.035 4.369 0.666 RESID 6 (I): CA 57.857 57.857 60.508 -2.651 RESID 6 (I): CB 38.947 38.947 38.885 0.062 RESID 6 (I): H 9.426 9.426 8.942 0.484 RESID 7 (T): N 124.398 124.398 123.961 0.437 RESID 7 (T): HA 4.512 4.512 4.584 -0.072 RESID 7 (T): CA 62.639 62.639 61.995 0.645 RESID 7 (T): CB 69.074 69.074 69.231 -0.157 RESID 7 (T): H 9.152 9.152 8.715 0.437 RESID 8 (L): N 127.909 127.909 126.589 1.320 RESID 8 (L): HA 4.601 4.601 4.695 -0.094 RESID 8 (L): CA 53.537 53.537 52.089 1.448 RESID 8 (L): CB 39.928 39.928 43.164 -3.236 RESID 8 (L): H 8.992 8.992 8.122 0.870 RESID 9 (P): HA 4.419 4.419 4.396 0.023 RESID 9 (P): CA 65.184 65.184 64.882 0.302 RESID 9 (P): CB 31.999 31.999 31.782 0.217 RESID 10 (D): N 113.521 113.521 116.809 -3.288 RESID 10 (D): HA 4.490 4.490 4.619 -0.129 RESID 10 (D): CA 53.129 53.129 53.979 -0.850 RESID 10 (D): CB 39.986 39.986 41.352 -1.366 RESID 10 (D): H 7.678 7.678 8.074 -0.396 RESID 11 (G): N 108.658 108.658 107.385 1.273 RESID 11 (G): CA 45.218 45.218 44.949 0.269 RESID 11 (G): H 8.376 8.376 7.629 0.747 RESID 12 (K): N 121.449 121.449 119.539 1.910 RESID 12 (K): HA 4.331 4.331 4.614 -0.283 RESID 12 (K): CA 56.660 56.660 55.447 1.213 RESID 12 (K): CB 33.199 33.199 33.343 -0.143 RESID 12 (K): H 7.766 7.766 7.883 -0.117 RESID 13 (T): N 113.928 113.928 112.595 1.333 RESID 13 (T): HA 5.193 5.193 5.435 -0.242 RESID 13 (T): CA 61.734 61.734 60.245 1.489 RESID 13 (T): CB 71.481 71.481 71.093 0.388 RESID 13 (T): H 8.248 8.248 8.210 0.038 RESID 14 (L): N 128.446 128.446 122.193 6.253 RESID 14 (L): HA 4.739 4.739 4.772 -0.033 RESID 14 (L): CA 53.403 53.403 54.035 -0.632 RESID 14 (L): CB 45.480 45.480 45.894 -0.414 RESID 14 (L): H 9.270 9.270 8.365 0.905 RESID 15 (T): N 123.048 123.048 118.654 4.394 RESID 15 (T): HA 5.191 5.191 5.374 -0.183 RESID 15 (T): CA 61.986 61.986 61.354 0.632 RESID 15 (T): CB 70.339 70.339 69.596 0.744 RESID 15 (T): H 8.759 8.759 8.249 0.510 RESID 16 (L): N 125.874 125.874 128.213 -2.339 RESID 16 (L): HA 4.770 4.770 4.860 -0.090 RESID 16 (L): CA 53.222 53.222 53.597 -0.375 RESID 16 (L): CB 45.322 45.322 46.087 -0.765 RESID 16 (L): H 8.551 8.551 8.223 0.328 RESID 17 (T): N 117.080 117.080 118.532 -1.452 RESID 17 (T): HA 4.629 4.629 5.063 -0.434 RESID 17 (T): CA 61.950 61.950 61.659 0.291 RESID 17 (T): CB 69.202 69.202 68.954 0.248 RESID 17 (T): H 8.342 8.342 8.174 0.168 RESID 18 (V): N 116.699 116.699 122.298 -5.599 RESID 18 (V): HA 3.910 3.910 4.268 -0.358 RESID 18 (V): CA 58.565 58.565 59.092 -0.527 RESID 18 (V): CB 35.910 35.910 34.958 0.952 RESID 18 (V): H 8.131 8.131 8.675 -0.544 RESID 19 (T): N 110.389 110.389 107.975 2.414 RESID 19 (T): HA 4.807 4.807 4.919 -0.112 RESID 19 (T): CA 58.916 58.916 58.785 0.131 RESID 19 (T): CB 68.674 68.674 69.785 -1.111 RESID 19 (T): H 6.219 6.219 7.750 -1.531 RESID 20 (P): HA 4.382 4.382 4.416 -0.034 RESID 20 (P): CA 65.110 65.110 64.435 0.675 RESID 20 (P): CB 31.996 31.996 32.153 -0.157 RESID 21 (E): N 113.087 113.087 115.367 -2.280 RESID 21 (E): HA 4.350 4.350 4.308 0.042 RESID 21 (E): CA 56.513 56.513 55.915 0.598 RESID 21 (E): CB 29.153 29.153 29.726 -0.573 RESID 21 (E): H 7.960 7.960 8.297 -0.337 RESID 22 (F): N 123.828 123.828 119.712 4.116 RESID 22 (F): HA 4.518 4.518 4.769 -0.251 RESID 22 (F): CA 58.778 58.778 58.347 0.431 RESID 22 (F): CB 40.224 40.224 40.526 -0.302 RESID 22 (F): H 7.724 7.724 7.660 0.064 RESID 23 (T): N 114.031 114.031 112.672 1.359 RESID 23 (T): HA 4.791 4.791 4.496 0.295 RESID 23 (T): CA 60.340 60.340 60.228 0.112 RESID 23 (T): CB 71.791 71.791 71.228 0.563 RESID 23 (T): H 8.504 8.504 7.841 0.663 RESID 24 (V): N 122.541 122.541 120.398 2.143 RESID 24 (V): HA 3.427 3.427 3.788 -0.361 RESID 24 (V): CA 66.745 66.745 66.314 0.431 RESID 24 (V): CB 30.735 30.735 30.813 -0.078 RESID 24 (V): H 8.918 8.918 8.435 0.483 RESID 25 (K): N 121.079 121.079 119.544 1.535 RESID 25 (K): HA 3.912 3.912 4.037 -0.125 RESID 25 (K): CA 59.950 59.950 59.701 0.249 RESID 25 (K): CB 32.824 32.824 32.117 0.707 RESID 25 (K): H 8.622 8.622 8.209 0.413 RESID 26 (E): N 118.646 118.646 120.814 -2.168 RESID 26 (E): HA 3.859 3.859 4.358 -0.499 RESID 26 (E): CA 59.012 59.012 59.121 -0.109 RESID 26 (E): CB 29.344 29.344 29.577 -0.233 RESID 26 (E): H 7.734 7.734 7.522 0.212 RESID 27 (L): N 122.155 122.155 120.340 1.815 RESID 27 (L): HA 4.136 4.136 4.231 -0.095 RESID 27 (L): CA 58.226 58.226 58.114 0.112 RESID 27 (L): CB 41.986 41.986 42.189 -0.203 RESID 27 (L): H 8.000 8.000 8.388 -0.388 RESID 28 (A): N 121.362 121.362 119.973 1.389 RESID 28 (A): HA 3.837 3.837 4.091 -0.254 RESID 28 (A): CA 55.872 55.872 55.009 0.863 RESID 28 (A): CB 17.902 17.902 18.289 -0.387 RESID 28 (A): H 8.899 8.899 7.814 1.085 RESID 29 (E): N 116.582 116.582 117.877 -1.295 RESID 29 (E): HA 3.814 3.814 4.074 -0.260 RESID 29 (E): CA 59.849 59.849 58.739 1.110 RESID 29 (E): CB 29.185 29.185 29.245 -0.060 RESID 29 (E): H 8.437 8.437 7.979 0.458 RESID 30 (E): N 121.430 121.430 120.227 1.203 RESID 30 (E): HA 4.293 4.293 4.214 0.079 RESID 30 (E): CA 58.829 58.829 59.160 -0.332 RESID 30 (E): CB 28.720 28.720 29.661 -0.941 RESID 30 (E): H 7.877 7.877 7.893 -0.016 RESID 31 (I): N 119.644 119.644 120.203 -0.559 RESID 31 (I): HA 3.289 3.289 3.883 -0.594 RESID 31 (I): CA 65.937 65.937 63.159 2.778 RESID 31 (I): CB 38.338 38.338 38.112 0.226 RESID 31 (I): H 8.438 8.438 7.506 0.932 RESID 32 (A): N 120.190 120.190 121.562 -1.372 RESID 32 (A): HA 3.637 3.637 4.163 -0.526 RESID 32 (A): CA 56.071 56.071 54.719 1.352 RESID 32 (A): CB 17.287 17.287 18.222 -0.935 RESID 32 (A): H 8.609 8.609 7.832 0.777 RESID 33 (R): N 116.846 116.846 118.046 -1.200 RESID 33 (R): HA 4.085 4.085 4.092 -0.007 RESID 33 (R): CA 59.367 59.367 58.869 0.498 RESID 33 (R): CB 30.575 30.575 30.309 0.266 RESID 33 (R): H 7.817 7.817 7.674 0.143 RESID 34 (R): N 118.212 118.212 117.817 0.395 RESID 34 (R): HA 4.078 4.078 4.228 -0.150 RESID 34 (R): CA 58.321 58.321 58.317 0.004 RESID 34 (R): CB 29.771 29.771 30.200 -0.429 RESID 34 (R): H 7.922 7.922 7.779 0.143 RESID 35 (L): N 115.523 115.523 118.251 -2.728 RESID 35 (L): HA 4.426 4.426 4.473 -0.047 RESID 35 (L): CA 54.601 54.601 55.266 -0.665 RESID 35 (L): CB 42.895 42.895 42.838 0.057 RESID 35 (L): H 7.999 7.999 7.557 0.442 RESID 36 (G): N 110.277 110.277 107.529 2.748 RESID 36 (G): CA 46.906 46.906 45.334 1.572 RESID 36 (G): H 7.864 7.864 7.957 -0.093 RESID 37 (L): N 119.310 119.310 119.228 0.082 RESID 37 (L): HA 4.691 4.691 4.780 -0.089 RESID 37 (L): CA 52.642 52.642 53.060 -0.418 RESID 37 (L): CB 45.355 45.355 45.172 0.183 RESID 37 (L): H 8.025 8.025 8.027 -0.002 RESID 38 (S): N 115.906 115.906 116.101 -0.195 RESID 38 (S): HA 4.955 4.955 4.891 0.064 RESID 38 (S): CA 55.376 55.376 55.722 -0.346 RESID 38 (S): CB 63.732 63.732 63.578 0.154 RESID 38 (S): H 8.662 8.662 8.336 0.326 RESID 39 (P): HA 3.976 3.976 4.280 -0.304 RESID 39 (P): CA 65.434 65.434 64.479 0.955 RESID 39 (P): CB 31.527 31.527 31.989 -0.462 RESID 40 (E): N 115.609 115.609 113.243 2.366 RESID 40 (E): HA 4.115 4.115 4.144 -0.029 RESID 40 (E): CA 57.861 57.861 57.734 0.127 RESID 40 (E): CB 28.842 28.842 28.869 -0.027 RESID 40 (E): H 8.455 8.455 8.330 0.125 RESID 41 (D): N 118.239 118.239 118.667 -0.428 RESID 41 (D): HA 4.711 4.711 4.794 -0.083 RESID 41 (D): CA 54.862 54.862 56.071 -1.209 RESID 41 (D): CB 41.920 41.920 43.134 -1.214 RESID 41 (D): H 7.814 7.814 7.683 0.131 RESID 42 (I): N 116.579 116.579 120.319 -3.740 RESID 42 (I): HA 4.305 4.305 4.317 -0.012 RESID 42 (I): CA 60.232 60.232 61.368 -1.136 RESID 42 (I): CB 39.070 39.070 37.445 1.625 RESID 42 (I): H 7.069 7.069 7.334 -0.265 RESID 43 (K): N 128.374 128.374 128.314 0.060 RESID 43 (K): HA 4.489 4.489 4.616 -0.127 RESID 43 (K): CA 54.924 54.924 54.895 0.029 RESID 43 (K): CB 35.322 35.322 35.706 -0.384 RESID 43 (K): H 8.709 8.709 8.683 0.026 RESID 44 (L): N 126.700 126.700 126.276 0.424 RESID 44 (L): HA 5.368 5.368 4.486 0.882 RESID 44 (L): CA 52.839 52.839 54.824 -1.985 RESID 44 (L): CB 44.529 44.529 42.813 1.716 RESID 44 (L): H 8.929 8.929 8.937 -0.008 RESID 45 (T): N 112.945 112.945 119.559 -6.614 RESID 45 (T): HA 5.282 5.282 4.996 0.286 RESID 45 (T): CA 59.240 59.240 61.173 -1.933 RESID 45 (T): CB 72.146 72.146 70.302 1.844 RESID 45 (T): H 8.846 8.846 7.995 0.851 RESID 46 (H): N 120.347 120.347 124.509 -4.162 RESID 46 (H): HA 4.956 4.956 4.859 0.097 RESID 46 (H): CA 55.757 55.757 55.596 0.161 RESID 46 (H): CB 34.673 34.673 32.677 1.996 RESID 46 (H): H 8.620 8.620 9.089 -0.469 RESID 47 (N): N 128.187 128.187 122.713 5.474 RESID 47 (N): HA 4.178 4.178 4.373 -0.195 RESID 47 (N): CA 53.481 53.481 53.950 -0.470 RESID 47 (N): CB 36.888 36.888 37.973 -1.085 RESID 47 (N): H 9.136 9.136 9.365 -0.229 RESID 48 (G): N 103.028 103.028 102.552 0.476 RESID 48 (G): CA 45.279 45.279 44.914 0.365 RESID 48 (G): H 8.633 8.633 8.449 0.184 RESID 49 (K): N 121.730 121.730 122.469 -0.739 RESID 49 (K): HA 4.572 4.572 4.669 -0.097 RESID 49 (K): CA 54.677 54.677 55.266 -0.589 RESID 49 (K): CB 33.823 33.823 34.077 -0.254 RESID 49 (K): H 7.790 7.790 7.763 0.027 RESID 50 (T): N 121.190 121.190 113.846 7.344 RESID 50 (T): HA 4.254 4.254 5.088 -0.834 RESID 50 (T): CA 63.304 63.304 60.746 2.558 RESID 50 (T): CB 68.732 68.732 70.320 -1.588 RESID 50 (T): H 8.735 8.735 8.372 0.363 RESID 51 (L): N 127.406 127.406 122.867 4.539 RESID 51 (L): HA 3.973 3.973 4.193 -0.220 RESID 51 (L): CA 54.125 54.125 54.137 -0.012 RESID 51 (L): CB 41.715 41.715 43.951 -2.236 RESID 51 (L): H 8.586 8.586 8.145 0.441 RESID 52 (D): N 126.711 126.711 124.622 2.089 RESID 52 (D): HA 4.840 4.840 4.924 -0.084 RESID 52 (D): CA 51.377 51.377 51.643 -0.266 RESID 52 (D): CB 43.019 43.019 43.134 -0.115 RESID 52 (D): H 8.974 8.974 8.031 0.943 RESID 53 (P): HA 4.095 4.095 4.323 -0.228 RESID 53 (P): CA 64.240 64.240 64.602 -0.362 RESID 53 (P): CB 33.077 33.077 32.146 0.931 RESID 54 (S): N 110.024 110.024 113.320 -3.296 RESID 54 (S): HA 4.330 4.330 4.329 0.001 RESID 54 (S): CA 59.971 59.971 60.030 -0.059 RESID 54 (S): CB 63.881 63.881 63.501 0.380 RESID 54 (S): H 8.643 8.643 7.915 0.728 RESID 55 (L): N 123.514 123.514 120.854 2.660 RESID 55 (L): HA 4.645 4.645 4.560 0.085 RESID 55 (L): CA 50.579 50.579 54.392 -3.813 RESID 55 (L): CB 43.928 43.928 42.957 0.971 RESID 55 (L): H 7.722 7.722 7.377 0.345 RESID 56 (T): N 107.845 107.845 109.590 -1.745 RESID 56 (T): HA 4.921 4.921 4.606 0.315 RESID 56 (T): CA 60.266 60.266 60.678 -0.412 RESID 56 (T): CB 71.553 71.553 70.725 0.828 RESID 56 (T): H 8.335 8.335 7.995 0.340 RESID 57 (L): N 118.354 118.354 120.397 -2.043 RESID 57 (L): HA 3.992 3.992 4.566 -0.574 RESID 57 (L): CA 58.658 58.658 57.180 1.478 RESID 57 (L): CB 39.774 39.774 42.360 -2.586 RESID 57 (L): H 8.117 8.117 8.821 -0.704 RESID 58 (A): N 120.467 120.467 119.714 0.753 RESID 58 (A): HA 4.075 4.075 4.210 -0.135 RESID 58 (A): CA 55.047 55.047 53.681 1.366 RESID 58 (A): CB 18.267 18.267 18.498 -0.231 RESID 58 (A): H 8.730 8.730 8.358 0.372 RESID 59 (E): N 119.907 119.907 117.564 2.343 RESID 59 (E): HA 3.935 3.935 4.163 -0.228 RESID 59 (E): CA 58.914 58.914 57.536 1.377 RESID 59 (E): CB 29.623 29.623 29.749 -0.126 RESID 59 (E): H 7.890 7.890 8.410 -0.520 RESID 60 (Y): N 116.582 116.582 118.418 -1.836 RESID 60 (Y): HA 4.554 4.554 4.475 0.079 RESID 60 (Y): CA 59.463 59.463 58.793 0.670 RESID 60 (Y): CB 40.288 40.288 39.352 0.936 RESID 60 (Y): H 7.448 7.448 7.602 -0.154 RESID 61 (G): N 109.141 109.141 108.160 0.981 RESID 61 (G): CA 46.380 46.380 45.050 1.330 RESID 61 (G): H 8.067 8.067 7.965 0.102 RESID 62 (I): N 120.506 120.506 120.736 -0.230 RESID 62 (I): HA 3.614 3.614 4.465 -0.851 RESID 62 (I): CA 61.392 61.392 60.233 1.159 RESID 62 (I): CB 36.445 36.445 39.448 -3.003 RESID 62 (I): H 7.416 7.416 7.530 -0.114 RESID 63 (T): N 117.984 117.984 117.320 0.664 RESID 63 (T): HA 4.528 4.528 4.886 -0.358 RESID 63 (T): CA 58.942 58.942 59.287 -0.345 RESID 63 (T): CB 68.304 68.304 69.564 -1.260 RESID 63 (T): H 7.408 7.408 8.182 -0.774 RESID 64 (P): HA 4.237 4.237 4.448 -0.211 RESID 64 (P): CA 64.568 64.568 63.291 1.277 RESID 64 (P): CB 31.861 31.861 31.895 -0.034 RESID 65 (G): N 112.539 112.539 108.920 3.619 RESID 65 (G): CA 44.719 44.719 44.930 -0.211 RESID 65 (G): H 9.286 9.286 8.515 0.771 RESID 66 (S): N 116.523 116.523 116.821 -0.298 RESID 66 (S): HA 4.535 4.535 4.868 -0.333 RESID 66 (S): CA 60.415 60.415 57.401 3.014 RESID 66 (S): CB 64.604 64.604 64.270 0.334 RESID 66 (S): H 7.822 7.822 7.802 0.020 RESID 67 (T): N 118.238 118.238 112.544 5.694 RESID 67 (T): HA 5.342 5.342 4.492 0.850 RESID 67 (T): CA 62.059 62.059 61.347 0.711 RESID 67 (T): CB 70.858 70.858 69.621 1.238 RESID 67 (T): H 8.715 8.715 8.076 0.639 RESID 68 (I): N 126.891 126.891 127.309 -0.418 RESID 68 (I): HA 4.761 4.761 4.227 0.534 RESID 68 (I): CA 59.434 59.434 60.541 -1.107 RESID 68 (I): CB 40.783 40.783 41.013 -0.230 RESID 68 (I): H 9.097 9.097 8.197 0.900 RESID 69 (T): N 120.333 120.333 122.018 -1.685 RESID 69 (T): HA 4.566 4.566 4.750 -0.184 RESID 69 (T): CA 63.014 63.014 61.419 1.595 RESID 69 (T): CB 70.043 70.043 69.604 0.439 RESID 69 (T): H 8.903 8.903 8.186 0.717 RESID 70 (L): N 126.490 126.490 124.334 2.156 RESID 70 (L): HA 4.984 4.984 5.223 -0.239 RESID 70 (L): CA 54.088 54.088 53.360 0.728 RESID 70 (L): CB 44.772 44.772 43.602 1.170 RESID 70 (L): H 8.191 8.191 7.792 0.399 RESID 71 (E): N 125.912 125.912 120.590 5.322 RESID 71 (E): HA 4.505 4.505 4.689 -0.184 RESID 71 (E): CA 54.828 54.828 55.503 -0.675 RESID 71 (E): CB 33.391 33.391 33.168 0.223 RESID 71 (E): H 9.089 9.089 8.455 0.634 RESID 72 (I): N 123.229 123.229 124.399 -1.170 RESID 72 (I): HA 4.570 4.570 4.908 -0.338 RESID 72 (I): CA 59.629 59.629 60.185 -0.556 RESID 72 (I): CB 38.376 38.376 39.718 -1.343 RESID 72 (I): H 8.526 8.526 8.543 -0.017 RESID 73 (K): N 129.392 129.392 127.629 1.763 RESID 73 (K): HA 4.178 4.178 4.648 -0.470 RESID 73 (K): CA 56.564 56.564 55.734 0.830 RESID 73 (K): CB 33.320 33.320 34.134 -0.814 RESID 73 (K): H 8.837 8.837 8.177 0.660 RESID 74 (K): N 123.476 123.476 120.582 2.894 RESID 74 (K): HA 4.255 4.255 4.463 -0.208 RESID 74 (K): CA 56.000 56.000 56.233 -0.233 RESID 74 (K): CB 33.223 33.223 34.103 -0.880 RESID 74 (K): H 8.266 8.266 8.412 -0.146 RESID 75 (K): N 124.450 124.450 121.489 2.961 RESID 75 (K): HA 4.245 4.245 4.381 -0.136 RESID 75 (K): CA 56.677 56.677 56.276 0.401 RESID 75 (K): CB 32.876 32.876 32.545 0.331 RESID 75 (K): H 8.572 8.572 8.119 0.453 RESID 76 (G): N 110.666 110.666 109.950 0.716 RESID 76 (G): CA 45.330 45.330 45.545 -0.215 RESID 76 (G): H 8.549 8.549 8.461 0.088 RESID 77 (G): N 108.740 108.740 109.146 -0.406 RESID 77 (G): CA 45.300 45.300 45.139 0.161 RESID 77 (G): H 8.332 8.332 7.891 0.441 RESID 78 (L): N 121.371 121.371 123.114 -1.743 RESID 78 (L): HA 4.263 4.263 4.808 -0.545 RESID 78 (L): CA 55.127 55.127 54.603 0.524 RESID 78 (L): CB 42.290 42.290 43.702 -1.412 RESID 78 (L): H 8.165 8.165 8.268 -0.103 N HA C CA CB H RESID 3 (T): -2.006 -0.072 ----- -0.866 1.344 0.266 RESID 4 (I): -0.399 -0.198 ----- -0.077 0.262 0.366 RESID 5 (N): -0.054 -0.214 ----- -0.149 0.036 0.239 RESID 6 (I): -3.500 0.666 ----- -2.651 0.062 0.484 RESID 7 (T): 0.437 -0.072 ----- 0.645 -0.157 0.437 RESID 8 (L): 1.320 -0.094 ----- 1.448 -3.236 0.870 RESID 9 (P): ----- 0.023 ----- 0.302 0.217 ----- RESID 10 (D): -3.288 -0.129 ----- -0.850 -1.366 -0.396 RESID 11 (G): 1.273 ----- ----- 0.269 ----- 0.747 RESID 12 (K): 1.910 -0.283 ----- 1.213 -0.143 -0.117 RESID 13 (T): 1.333 -0.242 ----- 1.489 0.388 0.038 RESID 14 (L): 6.253 -0.033 ----- -0.632 -0.414 0.905 RESID 15 (T): 4.394 -0.183 ----- 0.632 0.744 0.510 RESID 16 (L): -2.339 -0.090 ----- -0.375 -0.765 0.328 RESID 17 (T): -1.452 -0.434 ----- 0.291 0.248 0.168 RESID 18 (V): -5.599 -0.358 ----- -0.527 0.952 -0.544 RESID 19 (T): 2.414 -0.112 ----- 0.131 -1.111 -1.531 RESID 20 (P): ----- -0.034 ----- 0.675 -0.157 ----- RESID 21 (E): -2.280 0.042 ----- 0.598 -0.573 -0.337 RESID 22 (F): 4.116 -0.251 ----- 0.431 -0.302 0.064 RESID 23 (T): 1.359 0.295 ----- 0.112 0.563 0.663 RESID 24 (V): 2.143 -0.361 ----- 0.431 -0.078 0.483 RESID 25 (K): 1.535 -0.125 ----- 0.249 0.707 0.413 RESID 26 (E): -2.168 -0.499 ----- -0.109 -0.233 0.212 RESID 27 (L): 1.815 -0.095 ----- 0.112 -0.203 -0.388 RESID 28 (A): 1.389 -0.254 ----- 0.863 -0.387 1.085 RESID 29 (E): -1.295 -0.260 ----- 1.110 -0.060 0.458 RESID 30 (E): 1.203 0.079 ----- -0.332 -0.941 -0.016 RESID 31 (I): -0.559 -0.594 ----- 2.778 0.226 0.932 RESID 32 (A): -1.372 -0.526 ----- 1.352 -0.935 0.777 RESID 33 (R): -1.200 -0.007 ----- 0.498 0.266 0.143 RESID 34 (R): 0.395 -0.150 ----- 0.004 -0.429 0.143 RESID 35 (L): -2.728 -0.047 ----- -0.665 0.057 0.442 RESID 36 (G): 2.748 ----- ----- 1.572 ----- -0.093 RESID 37 (L): 0.082 -0.089 ----- -0.418 0.183 -0.002 RESID 38 (S): -0.195 0.064 ----- -0.346 0.154 0.326 RESID 39 (P): ----- -0.304 ----- 0.955 -0.462 ----- RESID 40 (E): 2.366 -0.029 ----- 0.127 -0.027 0.125 RESID 41 (D): -0.428 -0.083 ----- -1.209 -1.214 0.131 RESID 42 (I): -3.740 -0.012 ----- -1.136 1.625 -0.265 RESID 43 (K): 0.060 -0.127 ----- 0.029 -0.384 0.026 RESID 44 (L): 0.424 0.882 ----- -1.985 1.716 -0.008 RESID 45 (T): -6.614 0.286 ----- -1.933 1.844 0.851 RESID 46 (H): -4.162 0.097 ----- 0.161 1.996 -0.469 RESID 47 (N): 5.474 -0.195 ----- -0.470 -1.085 -0.229 RESID 48 (G): 0.476 ----- ----- 0.365 ----- 0.184 RESID 49 (K): -0.739 -0.097 ----- -0.589 -0.254 0.027 RESID 50 (T): 7.344 -0.834 ----- 2.558 -1.588 0.363 RESID 51 (L): 4.539 -0.220 ----- -0.012 -2.236 0.441 RESID 52 (D): 2.089 -0.084 ----- -0.266 -0.115 0.943 RESID 53 (P): ----- -0.228 ----- -0.362 0.931 ----- RESID 54 (S): -3.296 0.001 ----- -0.059 0.380 0.728 RESID 55 (L): 2.660 0.085 ----- -3.813 0.971 0.345 RESID 56 (T): -1.745 0.315 ----- -0.412 0.828 0.340 RESID 57 (L): -2.043 -0.574 ----- 1.478 -2.586 -0.704 RESID 58 (A): 0.753 -0.135 ----- 1.366 -0.231 0.372 RESID 59 (E): 2.343 -0.228 ----- 1.377 -0.126 -0.520 RESID 60 (Y): -1.836 0.079 ----- 0.670 0.936 -0.154 RESID 61 (G): 0.981 ----- ----- 1.330 ----- 0.102 RESID 62 (I): -0.230 -0.851 ----- 1.159 -3.003 -0.114 RESID 63 (T): 0.664 -0.358 ----- -0.345 -1.260 -0.774 RESID 64 (P): ----- -0.211 ----- 1.277 -0.034 ----- RESID 65 (G): 3.619 ----- ----- -0.211 ----- 0.771 RESID 66 (S): -0.298 -0.333 ----- 3.014 0.334 0.020 RESID 67 (T): 5.694 0.850 ----- 0.711 1.238 0.639 RESID 68 (I): -0.418 0.534 ----- -1.107 -0.230 0.900 RESID 69 (T): -1.685 -0.184 ----- 1.595 0.439 0.717 RESID 70 (L): 2.156 -0.239 ----- 0.728 1.170 0.399 RESID 71 (E): 5.322 -0.184 ----- -0.675 0.223 0.634 RESID 72 (I): -1.170 -0.338 ----- -0.556 -1.343 -0.017 RESID 73 (K): 1.763 -0.470 ----- 0.830 -0.814 0.660 RESID 74 (K): 2.894 -0.208 ----- -0.233 -0.880 -0.146 RESID 75 (K): 2.961 -0.136 ----- 0.401 0.331 0.453 RESID 76 (G): 0.716 ----- ----- -0.215 ----- 0.088 RESID 77 (G): -0.406 ----- ----- 0.161 ----- 0.441 RESID 78 (L): -1.743 -0.545 ----- 0.524 -1.412 -0.103 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 72 Average Difference: -0.487 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 84 Average Difference: 0.078 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 77 Average Difference: -0.185 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 70 Average Difference: 0.151 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 72 Average Difference: -0.215 +/- 0.468 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.688 5.019 RESID 2 (D): HA 4.798 4.798 4.885 -0.087 RESID 2 (D): CA 54.249 54.249 54.389 -0.140 RESID 2 (D): CB 42.163 42.163 43.330 -1.167 RESID 2 (D): H 8.479 8.479 8.245 0.234 RESID 3 (T): N 109.876 109.876 112.988 -3.112 RESID 3 (T): HA 5.324 5.324 5.269 0.055 RESID 3 (T): CA 59.553 59.553 60.779 -1.226 RESID 3 (T): CB 72.235 72.235 70.724 1.511 RESID 3 (T): H 7.857 7.857 7.613 0.244 RESID 4 (I): N 115.792 115.792 116.109 -0.317 RESID 4 (I): HA 4.464 4.464 4.541 -0.077 RESID 4 (I): CA 59.314 59.314 59.463 -0.149 RESID 4 (I): CB 41.940 41.940 41.126 0.814 RESID 4 (I): H 8.665 8.665 8.849 -0.184 RESID 5 (N): N 119.913 119.913 119.558 0.355 RESID 5 (N): HA 5.438 5.438 5.649 -0.211 RESID 5 (N): CA 51.594 51.594 51.569 0.025 RESID 5 (N): CB 41.031 41.031 41.185 -0.154 RESID 5 (N): H 8.457 8.457 8.078 0.379 RESID 6 (I): N 122.674 122.674 122.287 0.387 RESID 6 (I): HA 5.035 5.035 4.553 0.482 RESID 6 (I): CA 57.857 57.857 59.189 -1.332 RESID 6 (I): CB 38.947 38.947 38.655 0.292 RESID 6 (I): H 9.426 9.426 8.534 0.892 RESID 7 (T): N 124.398 124.398 123.780 0.618 RESID 7 (T): HA 4.512 4.512 4.667 -0.155 RESID 7 (T): CA 62.639 62.639 61.673 0.966 RESID 7 (T): CB 69.074 69.074 68.959 0.115 RESID 7 (T): H 9.152 9.152 9.054 0.098 RESID 8 (L): N 127.909 127.909 127.112 0.797 RESID 8 (L): HA 4.601 4.601 4.712 -0.111 RESID 8 (L): CA 53.537 53.537 52.137 1.400 RESID 8 (L): CB 39.928 39.928 43.160 -3.232 RESID 8 (L): H 8.992 8.992 7.941 1.051 RESID 9 (P): HA 4.419 4.419 4.408 0.011 RESID 9 (P): CA 65.184 65.184 64.652 0.532 RESID 9 (P): CB 31.999 31.999 31.751 0.248 RESID 10 (D): N 113.521 113.521 117.333 -3.812 RESID 10 (D): HA 4.490 4.490 4.648 -0.158 RESID 10 (D): CA 53.129 53.129 54.490 -1.361 RESID 10 (D): CB 39.986 39.986 41.045 -1.059 RESID 10 (D): H 7.678 7.678 8.176 -0.498 RESID 11 (G): N 108.658 108.658 106.916 1.742 RESID 11 (G): CA 45.218 45.218 44.921 0.297 RESID 11 (G): H 8.376 8.376 7.780 0.596 RESID 12 (K): N 121.449 121.449 119.398 2.051 RESID 12 (K): HA 4.331 4.331 4.662 -0.331 RESID 12 (K): CA 56.660 56.660 55.272 1.388 RESID 12 (K): CB 33.199 33.199 33.669 -0.470 RESID 12 (K): H 7.766 7.766 7.779 -0.013 RESID 13 (T): N 113.928 113.928 112.990 0.938 RESID 13 (T): HA 5.193 5.193 5.628 -0.435 RESID 13 (T): CA 61.734 61.734 60.227 1.507 RESID 13 (T): CB 71.481 71.481 70.969 0.512 RESID 13 (T): H 8.248 8.248 8.229 0.019 RESID 14 (L): N 128.446 128.446 123.323 5.123 RESID 14 (L): HA 4.739 4.739 4.746 -0.007 RESID 14 (L): CA 53.403 53.403 54.003 -0.600 RESID 14 (L): CB 45.480 45.480 45.891 -0.411 RESID 14 (L): H 9.270 9.270 8.342 0.928 RESID 15 (T): N 123.048 123.048 118.477 4.571 RESID 15 (T): HA 5.191 5.191 5.269 -0.078 RESID 15 (T): CA 61.986 61.986 60.732 1.254 RESID 15 (T): CB 70.339 70.339 69.488 0.851 RESID 15 (T): H 8.759 8.759 8.285 0.474 RESID 16 (L): N 125.874 125.874 126.778 -0.904 RESID 16 (L): HA 4.770 4.770 4.870 -0.100 RESID 16 (L): CA 53.222 53.222 53.241 -0.019 RESID 16 (L): CB 45.322 45.322 46.630 -1.308 RESID 16 (L): H 8.551 8.551 8.578 -0.027 RESID 17 (T): N 117.080 117.080 117.270 -0.190 RESID 17 (T): HA 4.629 4.629 4.824 -0.195 RESID 17 (T): CA 61.950 61.950 61.423 0.527 RESID 17 (T): CB 69.202 69.202 69.504 -0.302 RESID 17 (T): H 8.342 8.342 8.023 0.319 RESID 18 (V): N 116.699 116.699 121.160 -4.461 RESID 18 (V): HA 3.910 3.910 4.430 -0.520 RESID 18 (V): CA 58.565 58.565 60.326 -1.761 RESID 18 (V): CB 35.910 35.910 33.811 2.099 RESID 18 (V): H 8.131 8.131 7.955 0.176 RESID 19 (T): N 110.389 110.389 112.108 -1.719 RESID 19 (T): HA 4.807 4.807 4.855 -0.048 RESID 19 (T): CA 58.916 58.916 58.598 0.318 RESID 19 (T): CB 68.674 68.674 70.072 -1.398 RESID 19 (T): H 6.219 6.219 7.784 -1.565 RESID 20 (P): HA 4.382 4.382 4.492 -0.110 RESID 20 (P): CA 65.110 65.110 64.213 0.897 RESID 20 (P): CB 31.996 31.996 32.005 -0.009 RESID 21 (E): N 113.087 113.087 115.955 -2.868 RESID 21 (E): HA 4.350 4.350 4.380 -0.030 RESID 21 (E): CA 56.513 56.513 55.754 0.759 RESID 21 (E): CB 29.153 29.153 29.984 -0.831 RESID 21 (E): H 7.960 7.960 8.298 -0.338 RESID 22 (F): N 123.828 123.828 120.182 3.646 RESID 22 (F): HA 4.518 4.518 4.775 -0.257 RESID 22 (F): CA 58.778 58.778 58.385 0.393 RESID 22 (F): CB 40.224 40.224 40.524 -0.300 RESID 22 (F): H 7.724 7.724 7.531 0.193 RESID 23 (T): N 114.031 114.031 113.671 0.360 RESID 23 (T): HA 4.791 4.791 4.513 0.278 RESID 23 (T): CA 60.340 60.340 60.497 -0.157 RESID 23 (T): CB 71.791 71.791 70.705 1.086 RESID 23 (T): H 8.504 8.504 7.988 0.516 RESID 24 (V): N 122.541 122.541 120.034 2.507 RESID 24 (V): HA 3.427 3.427 3.713 -0.286 RESID 24 (V): CA 66.745 66.745 66.700 0.045 RESID 24 (V): CB 30.735 30.735 31.354 -0.619 RESID 24 (V): H 8.918 8.918 8.254 0.664 RESID 25 (K): N 121.079 121.079 119.205 1.874 RESID 25 (K): HA 3.912 3.912 4.022 -0.110 RESID 25 (K): CA 59.950 59.950 59.629 0.321 RESID 25 (K): CB 32.824 32.824 32.221 0.603 RESID 25 (K): H 8.622 8.622 8.224 0.398 RESID 26 (E): N 118.646 118.646 120.727 -2.081 RESID 26 (E): HA 3.859 3.859 4.355 -0.496 RESID 26 (E): CA 59.012 59.012 59.102 -0.090 RESID 26 (E): CB 29.344 29.344 29.515 -0.171 RESID 26 (E): H 7.734 7.734 7.535 0.199 RESID 27 (L): N 122.155 122.155 120.290 1.865 RESID 27 (L): HA 4.136 4.136 4.253 -0.117 RESID 27 (L): CA 58.226 58.226 58.229 -0.003 RESID 27 (L): CB 41.986 41.986 42.129 -0.143 RESID 27 (L): H 8.000 8.000 8.430 -0.430 RESID 28 (A): N 121.362 121.362 120.227 1.135 RESID 28 (A): HA 3.837 3.837 4.110 -0.273 RESID 28 (A): CA 55.872 55.872 55.056 0.816 RESID 28 (A): CB 17.902 17.902 18.315 -0.413 RESID 28 (A): H 8.899 8.899 7.763 1.136 RESID 29 (E): N 116.582 116.582 118.020 -1.438 RESID 29 (E): HA 3.814 3.814 4.052 -0.238 RESID 29 (E): CA 59.849 59.849 58.768 1.081 RESID 29 (E): CB 29.185 29.185 29.191 -0.006 RESID 29 (E): H 8.437 8.437 8.011 0.426 RESID 30 (E): N 121.430 121.430 120.370 1.060 RESID 30 (E): HA 4.293 4.293 4.186 0.107 RESID 30 (E): CA 58.829 58.829 59.140 -0.311 RESID 30 (E): CB 28.720 28.720 29.599 -0.878 RESID 30 (E): H 7.877 7.877 7.803 0.074 RESID 31 (I): N 119.644 119.644 120.226 -0.582 RESID 31 (I): HA 3.289 3.289 3.831 -0.542 RESID 31 (I): CA 65.937 65.937 63.297 2.640 RESID 31 (I): CB 38.338 38.338 38.138 0.200 RESID 31 (I): H 8.438 8.438 7.434 1.004 RESID 32 (A): N 120.190 120.190 121.212 -1.022 RESID 32 (A): HA 3.637 3.637 4.138 -0.501 RESID 32 (A): CA 56.071 56.071 54.618 1.453 RESID 32 (A): CB 17.287 17.287 18.201 -0.913 RESID 32 (A): H 8.609 8.609 7.821 0.788 RESID 33 (R): N 116.846 116.846 117.882 -1.036 RESID 33 (R): HA 4.085 4.085 4.060 0.025 RESID 33 (R): CA 59.367 59.367 59.094 0.272 RESID 33 (R): CB 30.575 30.575 30.444 0.131 RESID 33 (R): H 7.817 7.817 7.592 0.225 RESID 34 (R): N 118.212 118.212 117.485 0.727 RESID 34 (R): HA 4.078 4.078 4.232 -0.154 RESID 34 (R): CA 58.321 58.321 57.877 0.444 RESID 34 (R): CB 29.771 29.771 29.826 -0.055 RESID 34 (R): H 7.922 7.922 8.002 -0.080 RESID 35 (L): N 115.523 115.523 118.695 -3.172 RESID 35 (L): HA 4.426 4.426 4.547 -0.121 RESID 35 (L): CA 54.601 54.601 55.031 -0.430 RESID 35 (L): CB 42.895 42.895 42.462 0.432 RESID 35 (L): H 7.999 7.999 7.184 0.815 RESID 36 (G): N 110.277 110.277 107.451 2.826 RESID 36 (G): CA 46.906 46.906 45.398 1.508 RESID 36 (G): H 7.864 7.864 8.000 -0.136 RESID 37 (L): N 119.310 119.310 118.363 0.947 RESID 37 (L): HA 4.691 4.691 4.811 -0.120 RESID 37 (L): CA 52.642 52.642 53.088 -0.446 RESID 37 (L): CB 45.355 45.355 44.862 0.493 RESID 37 (L): H 8.025 8.025 7.914 0.111 RESID 38 (S): N 115.906 115.906 115.071 0.835 RESID 38 (S): HA 4.955 4.955 4.923 0.032 RESID 38 (S): CA 55.376 55.376 54.904 0.471 RESID 38 (S): CB 63.732 63.732 64.374 -0.642 RESID 38 (S): H 8.662 8.662 8.255 0.407 RESID 39 (P): HA 3.976 3.976 4.447 -0.471 RESID 39 (P): CA 65.434 65.434 64.013 1.421 RESID 39 (P): CB 31.527 31.527 32.100 -0.573 RESID 40 (E): N 115.609 115.609 115.929 -0.320 RESID 40 (E): HA 4.115 4.115 4.202 -0.087 RESID 40 (E): CA 57.861 57.861 57.471 0.390 RESID 40 (E): CB 28.842 28.842 29.575 -0.733 RESID 40 (E): H 8.455 8.455 7.680 0.775 RESID 41 (D): N 118.239 118.239 118.309 -0.070 RESID 41 (D): HA 4.711 4.711 4.689 0.022 RESID 41 (D): CA 54.862 54.862 56.178 -1.316 RESID 41 (D): CB 41.920 41.920 42.892 -0.972 RESID 41 (D): H 7.814 7.814 7.552 0.262 RESID 42 (I): N 116.579 116.579 119.746 -3.167 RESID 42 (I): HA 4.305 4.305 4.510 -0.205 RESID 42 (I): CA 60.232 60.232 61.259 -1.027 RESID 42 (I): CB 39.070 39.070 38.271 0.799 RESID 42 (I): H 7.069 7.069 7.291 -0.222 RESID 43 (K): N 128.374 128.374 127.850 0.524 RESID 43 (K): HA 4.489 4.489 4.692 -0.203 RESID 43 (K): CA 54.924 54.924 54.517 0.407 RESID 43 (K): CB 35.322 35.322 36.135 -0.813 RESID 43 (K): H 8.709 8.709 8.966 -0.257 RESID 44 (L): N 126.700 126.700 125.548 1.152 RESID 44 (L): HA 5.368 5.368 4.537 0.831 RESID 44 (L): CA 52.839 52.839 54.852 -2.013 RESID 44 (L): CB 44.529 44.529 43.169 1.360 RESID 44 (L): H 8.929 8.929 8.731 0.198 RESID 45 (T): N 112.945 112.945 119.461 -6.516 RESID 45 (T): HA 5.282 5.282 5.183 0.099 RESID 45 (T): CA 59.240 59.240 61.387 -2.147 RESID 45 (T): CB 72.146 72.146 70.406 1.740 RESID 45 (T): H 8.846 8.846 8.523 0.323 RESID 46 (H): N 120.347 120.347 125.441 -5.094 RESID 46 (H): HA 4.956 4.956 4.968 -0.012 RESID 46 (H): CA 55.757 55.757 55.740 0.017 RESID 46 (H): CB 34.673 34.673 33.413 1.260 RESID 46 (H): H 8.620 8.620 9.032 -0.412 RESID 47 (N): N 128.187 128.187 125.403 2.784 RESID 47 (N): HA 4.178 4.178 4.337 -0.159 RESID 47 (N): CA 53.481 53.481 53.366 0.115 RESID 47 (N): CB 36.888 36.888 36.697 0.191 RESID 47 (N): H 9.136 9.136 9.026 0.110 RESID 48 (G): N 103.028 103.028 104.128 -1.100 RESID 48 (G): CA 45.279 45.279 44.974 0.305 RESID 48 (G): H 8.633 8.633 8.602 0.031 RESID 49 (K): N 121.730 121.730 120.454 1.276 RESID 49 (K): HA 4.572 4.572 4.708 -0.136 RESID 49 (K): CA 54.677 54.677 54.866 -0.189 RESID 49 (K): CB 33.823 33.823 36.031 -2.208 RESID 49 (K): H 7.790 7.790 7.817 -0.027 RESID 50 (T): N 121.190 121.190 114.669 6.521 RESID 50 (T): HA 4.254 4.254 5.153 -0.899 RESID 50 (T): CA 63.304 63.304 60.922 2.382 RESID 50 (T): CB 68.732 68.732 69.836 -1.104 RESID 50 (T): H 8.735 8.735 8.411 0.324 RESID 51 (L): N 127.406 127.406 124.501 2.905 RESID 51 (L): HA 3.973 3.973 4.211 -0.238 RESID 51 (L): CA 54.125 54.125 54.258 -0.133 RESID 51 (L): CB 41.715 41.715 43.375 -1.660 RESID 51 (L): H 8.586 8.586 8.189 0.397 RESID 52 (D): N 126.711 126.711 124.775 1.936 RESID 52 (D): HA 4.840 4.840 4.891 -0.051 RESID 52 (D): CA 51.377 51.377 51.850 -0.473 RESID 52 (D): CB 43.019 43.019 42.977 0.042 RESID 52 (D): H 8.974 8.974 7.943 1.031 RESID 53 (P): HA 4.095 4.095 4.391 -0.296 RESID 53 (P): CA 64.240 64.240 64.344 -0.103 RESID 53 (P): CB 33.077 33.077 32.185 0.892 RESID 54 (S): N 110.024 110.024 113.784 -3.760 RESID 54 (S): HA 4.330 4.330 4.333 -0.003 RESID 54 (S): CA 59.971 59.971 60.078 -0.107 RESID 54 (S): CB 63.881 63.881 63.431 0.450 RESID 54 (S): H 8.643 8.643 7.974 0.669 RESID 55 (L): N 123.514 123.514 120.252 3.262 RESID 55 (L): HA 4.645 4.645 4.577 0.068 RESID 55 (L): CA 50.579 50.579 54.267 -3.688 RESID 55 (L): CB 43.928 43.928 43.081 0.847 RESID 55 (L): H 7.722 7.722 7.409 0.313 RESID 56 (T): N 107.845 107.845 108.690 -0.845 RESID 56 (T): HA 4.921 4.921 4.588 0.333 RESID 56 (T): CA 60.266 60.266 60.474 -0.208 RESID 56 (T): CB 71.553 71.553 70.652 0.901 RESID 56 (T): H 8.335 8.335 7.998 0.337 RESID 57 (L): N 118.354 118.354 120.077 -1.723 RESID 57 (L): HA 3.992 3.992 4.556 -0.564 RESID 57 (L): CA 58.658 58.658 57.129 1.529 RESID 57 (L): CB 39.774 39.774 42.502 -2.728 RESID 57 (L): H 8.117 8.117 8.809 -0.692 RESID 58 (A): N 120.467 120.467 118.642 1.825 RESID 58 (A): HA 4.075 4.075 4.197 -0.122 RESID 58 (A): CA 55.047 55.047 53.722 1.325 RESID 58 (A): CB 18.267 18.267 18.464 -0.197 RESID 58 (A): H 8.730 8.730 8.374 0.356 RESID 59 (E): N 119.907 119.907 117.548 2.359 RESID 59 (E): HA 3.935 3.935 4.179 -0.244 RESID 59 (E): CA 58.914 58.914 57.402 1.512 RESID 59 (E): CB 29.623 29.623 29.819 -0.196 RESID 59 (E): H 7.890 7.890 8.392 -0.502 RESID 60 (Y): N 116.582 116.582 118.979 -2.397 RESID 60 (Y): HA 4.554 4.554 4.443 0.111 RESID 60 (Y): CA 59.463 59.463 58.413 1.050 RESID 60 (Y): CB 40.288 40.288 39.452 0.836 RESID 60 (Y): H 7.448 7.448 7.579 -0.131 RESID 61 (G): N 109.141 109.141 108.225 0.916 RESID 61 (G): CA 46.380 46.380 45.029 1.351 RESID 61 (G): H 8.067 8.067 7.897 0.170 RESID 62 (I): N 120.506 120.506 121.027 -0.521 RESID 62 (I): HA 3.614 3.614 4.259 -0.645 RESID 62 (I): CA 61.392 61.392 60.910 0.482 RESID 62 (I): CB 36.445 36.445 38.514 -2.069 RESID 62 (I): H 7.416 7.416 7.650 -0.234 RESID 63 (T): N 117.984 117.984 118.772 -0.788 RESID 63 (T): HA 4.528 4.528 4.824 -0.296 RESID 63 (T): CA 58.942 58.942 59.244 -0.302 RESID 63 (T): CB 68.304 68.304 69.260 -0.956 RESID 63 (T): H 7.408 7.408 8.123 -0.715 RESID 64 (P): HA 4.237 4.237 4.294 -0.057 RESID 64 (P): CA 64.568 64.568 62.809 1.759 RESID 64 (P): CB 31.861 31.861 32.021 -0.160 RESID 65 (G): N 112.539 112.539 110.264 2.275 RESID 65 (G): CA 44.719 44.719 44.984 -0.265 RESID 65 (G): H 9.286 9.286 8.251 1.035 RESID 66 (S): N 116.523 116.523 116.560 -0.037 RESID 66 (S): HA 4.535 4.535 4.816 -0.281 RESID 66 (S): CA 60.415 60.415 57.841 2.574 RESID 66 (S): CB 64.604 64.604 65.420 -0.816 RESID 66 (S): H 7.822 7.822 7.985 -0.163 RESID 67 (T): N 118.238 118.238 115.291 2.947 RESID 67 (T): HA 5.342 5.342 4.421 0.921 RESID 67 (T): CA 62.059 62.059 61.499 0.560 RESID 67 (T): CB 70.858 70.858 69.374 1.484 RESID 67 (T): H 8.715 8.715 8.382 0.333 RESID 68 (I): N 126.891 126.891 127.630 -0.739 RESID 68 (I): HA 4.761 4.761 4.363 0.398 RESID 68 (I): CA 59.434 59.434 60.529 -1.095 RESID 68 (I): CB 40.783 40.783 39.861 0.922 RESID 68 (I): H 9.097 9.097 8.177 0.920 RESID 69 (T): N 120.333 120.333 120.041 0.292 RESID 69 (T): HA 4.566 4.566 4.793 -0.227 RESID 69 (T): CA 63.014 63.014 60.482 2.532 RESID 69 (T): CB 70.043 70.043 69.650 0.393 RESID 69 (T): H 8.903 8.903 8.232 0.671 RESID 70 (L): N 126.490 126.490 121.900 4.590 RESID 70 (L): HA 4.984 4.984 5.373 -0.389 RESID 70 (L): CA 54.088 54.088 53.246 0.842 RESID 70 (L): CB 44.772 44.772 44.464 0.308 RESID 70 (L): H 8.191 8.191 7.801 0.390 RESID 71 (E): N 125.912 125.912 119.901 6.011 RESID 71 (E): HA 4.505 4.505 4.720 -0.215 RESID 71 (E): CA 54.828 54.828 55.399 -0.571 RESID 71 (E): CB 33.391 33.391 33.881 -0.490 RESID 71 (E): H 9.089 9.089 8.670 0.419 RESID 72 (I): N 123.229 123.229 122.175 1.054 RESID 72 (I): HA 4.570 4.570 4.976 -0.406 RESID 72 (I): CA 59.629 59.629 60.079 -0.450 RESID 72 (I): CB 38.376 38.376 40.346 -1.970 RESID 72 (I): H 8.526 8.526 8.511 0.015 RESID 73 (K): N 129.392 129.392 127.439 1.953 RESID 73 (K): HA 4.178 4.178 4.674 -0.496 RESID 73 (K): CA 56.564 56.564 55.588 0.976 RESID 73 (K): CB 33.320 33.320 34.146 -0.826 RESID 73 (K): H 8.837 8.837 8.331 0.506 RESID 74 (K): N 123.476 123.476 123.086 0.390 RESID 74 (K): HA 4.255 4.255 4.577 -0.322 RESID 74 (K): CA 56.000 56.000 55.636 0.363 RESID 74 (K): CB 33.223 33.223 33.988 -0.765 RESID 74 (K): H 8.266 8.266 8.366 -0.100 RESID 75 (K): N 124.450 124.450 122.995 1.455 RESID 75 (K): HA 4.245 4.245 4.542 -0.297 RESID 75 (K): CA 56.677 56.677 56.293 0.384 RESID 75 (K): CB 32.876 32.876 33.744 -0.868 RESID 75 (K): H 8.572 8.572 8.525 0.047 RESID 76 (G): N 110.666 110.666 109.142 1.524 RESID 76 (G): CA 45.330 45.330 45.713 -0.383 RESID 76 (G): H 8.549 8.549 8.756 -0.207 RESID 77 (G): N 108.740 108.740 109.184 -0.444 RESID 77 (G): CA 45.300 45.300 44.526 0.774 RESID 77 (G): H 8.332 8.332 8.014 0.318 RESID 78 (L): N 121.371 121.371 124.301 -2.930 RESID 78 (L): HA 4.263 4.263 4.575 -0.312 RESID 78 (L): CA 55.127 55.127 54.745 0.382 RESID 78 (L): CB 42.290 42.290 42.568 -0.278 RESID 78 (L): H 8.165 8.165 8.396 -0.231 N HA C CA CB H RESID 3 (T): -3.112 0.055 ----- -1.226 1.511 0.244 RESID 4 (I): -0.317 -0.077 ----- -0.149 0.814 -0.184 RESID 5 (N): 0.355 -0.211 ----- 0.025 -0.154 0.379 RESID 6 (I): 0.387 0.482 ----- -1.332 0.292 0.892 RESID 7 (T): 0.618 -0.155 ----- 0.966 0.115 0.098 RESID 8 (L): 0.797 -0.111 ----- 1.400 -3.232 1.051 RESID 9 (P): ----- 0.011 ----- 0.532 0.248 ----- RESID 10 (D): -3.812 -0.158 ----- -1.361 -1.059 -0.498 RESID 11 (G): 1.742 ----- ----- 0.297 ----- 0.596 RESID 12 (K): 2.051 -0.331 ----- 1.388 -0.470 -0.013 RESID 13 (T): 0.938 -0.435 ----- 1.507 0.512 0.019 RESID 14 (L): 5.123 -0.007 ----- -0.600 -0.411 0.928 RESID 15 (T): 4.571 -0.078 ----- 1.254 0.851 0.474 RESID 16 (L): -0.904 -0.100 ----- -0.019 -1.308 -0.027 RESID 17 (T): -0.190 -0.195 ----- 0.527 -0.302 0.319 RESID 18 (V): -4.461 -0.520 ----- -1.761 2.099 0.176 RESID 19 (T): -1.719 -0.048 ----- 0.318 -1.398 -1.565 RESID 20 (P): ----- -0.110 ----- 0.897 -0.009 ----- RESID 21 (E): -2.868 -0.030 ----- 0.759 -0.831 -0.338 RESID 22 (F): 3.646 -0.257 ----- 0.393 -0.300 0.193 RESID 23 (T): 0.360 0.278 ----- -0.157 1.086 0.516 RESID 24 (V): 2.507 -0.286 ----- 0.045 -0.619 0.664 RESID 25 (K): 1.874 -0.110 ----- 0.321 0.603 0.398 RESID 26 (E): -2.081 -0.496 ----- -0.090 -0.171 0.199 RESID 27 (L): 1.865 -0.117 ----- -0.003 -0.143 -0.430 RESID 28 (A): 1.135 -0.273 ----- 0.816 -0.413 1.136 RESID 29 (E): -1.438 -0.238 ----- 1.081 -0.006 0.426 RESID 30 (E): 1.060 0.107 ----- -0.311 -0.878 0.074 RESID 31 (I): -0.582 -0.542 ----- 2.640 0.200 1.004 RESID 32 (A): -1.022 -0.501 ----- 1.453 -0.913 0.788 RESID 33 (R): -1.036 0.025 ----- 0.272 0.131 0.225 RESID 34 (R): 0.727 -0.154 ----- 0.444 -0.055 -0.080 RESID 35 (L): -3.172 -0.121 ----- -0.430 0.432 0.815 RESID 36 (G): 2.826 ----- ----- 1.508 ----- -0.136 RESID 37 (L): 0.947 -0.120 ----- -0.446 0.493 0.111 RESID 38 (S): 0.835 0.032 ----- 0.471 -0.642 0.407 RESID 39 (P): ----- -0.471 ----- 1.421 -0.573 ----- RESID 40 (E): -0.320 -0.087 ----- 0.390 -0.733 0.775 RESID 41 (D): -0.070 0.022 ----- -1.316 -0.972 0.262 RESID 42 (I): -3.167 -0.205 ----- -1.027 0.799 -0.222 RESID 43 (K): 0.524 -0.203 ----- 0.407 -0.813 -0.257 RESID 44 (L): 1.152 0.831 ----- -2.013 1.360 0.198 RESID 45 (T): -6.516 0.099 ----- -2.147 1.740 0.323 RESID 46 (H): -5.094 -0.012 ----- 0.017 1.260 -0.412 RESID 47 (N): 2.784 -0.159 ----- 0.115 0.191 0.110 RESID 48 (G): -1.100 ----- ----- 0.305 ----- 0.031 RESID 49 (K): 1.276 -0.136 ----- -0.189 -2.208 -0.027 RESID 50 (T): 6.521 -0.899 ----- 2.382 -1.104 0.324 RESID 51 (L): 2.905 -0.238 ----- -0.133 -1.660 0.397 RESID 52 (D): 1.936 -0.051 ----- -0.473 0.042 1.031 RESID 53 (P): ----- -0.296 ----- -0.103 0.892 ----- RESID 54 (S): -3.760 -0.003 ----- -0.107 0.450 0.669 RESID 55 (L): 3.262 0.068 ----- -3.688 0.847 0.313 RESID 56 (T): -0.845 0.333 ----- -0.208 0.901 0.337 RESID 57 (L): -1.723 -0.564 ----- 1.529 -2.728 -0.692 RESID 58 (A): 1.825 -0.122 ----- 1.325 -0.197 0.356 RESID 59 (E): 2.359 -0.244 ----- 1.512 -0.196 -0.502 RESID 60 (Y): -2.397 0.111 ----- 1.050 0.836 -0.131 RESID 61 (G): 0.916 ----- ----- 1.351 ----- 0.170 RESID 62 (I): -0.521 -0.645 ----- 0.482 -2.069 -0.234 RESID 63 (T): -0.788 -0.296 ----- -0.302 -0.956 -0.715 RESID 64 (P): ----- -0.057 ----- 1.759 -0.160 ----- RESID 65 (G): 2.275 ----- ----- -0.265 ----- 1.035 RESID 66 (S): -0.037 -0.281 ----- 2.574 -0.816 -0.163 RESID 67 (T): 2.947 0.921 ----- 0.560 1.484 0.333 RESID 68 (I): -0.739 0.398 ----- -1.095 0.922 0.920 RESID 69 (T): 0.292 -0.227 ----- 2.532 0.393 0.671 RESID 70 (L): 4.590 -0.389 ----- 0.842 0.308 0.390 RESID 71 (E): 6.011 -0.215 ----- -0.571 -0.490 0.419 RESID 72 (I): 1.054 -0.406 ----- -0.450 -1.970 0.015 RESID 73 (K): 1.953 -0.496 ----- 0.976 -0.826 0.506 RESID 74 (K): 0.390 -0.322 ----- 0.363 -0.765 -0.100 RESID 75 (K): 1.455 -0.297 ----- 0.384 -0.868 0.047 RESID 76 (G): 1.524 ----- ----- -0.383 ----- -0.207 RESID 77 (G): -0.444 ----- ----- 0.774 ----- 0.318 RESID 78 (L): -2.930 -0.312 ----- 0.382 -0.278 -0.231 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 72 Average Difference: -0.419 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 84 Average Difference: 0.080 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 77 Average Difference: -0.263 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 70 Average Difference: 0.186 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 72 Average Difference: -0.210 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.987 4.720 RESID 2 (D): HA 4.798 4.798 4.375 0.423 RESID 2 (D): CA 54.249 54.249 55.529 -1.280 RESID 2 (D): CB 42.163 42.163 40.223 1.940 RESID 2 (D): H 8.479 8.479 8.416 0.063 RESID 3 (T): N 109.876 109.876 108.424 1.452 RESID 3 (T): HA 5.324 5.324 5.417 -0.093 RESID 3 (T): CA 59.553 59.553 60.575 -1.022 RESID 3 (T): CB 72.235 72.235 70.854 1.381 RESID 3 (T): H 7.857 7.857 7.438 0.419 RESID 4 (I): N 115.792 115.792 117.103 -1.311 RESID 4 (I): HA 4.464 4.464 4.588 -0.124 RESID 4 (I): CA 59.314 59.314 59.368 -0.054 RESID 4 (I): CB 41.940 41.940 41.209 0.731 RESID 4 (I): H 8.665 8.665 8.902 -0.237 RESID 5 (N): N 119.913 119.913 119.860 0.053 RESID 5 (N): HA 5.438 5.438 5.832 -0.394 RESID 5 (N): CA 51.594 51.594 51.513 0.081 RESID 5 (N): CB 41.031 41.031 41.539 -0.508 RESID 5 (N): H 8.457 8.457 8.063 0.394 RESID 6 (I): N 122.674 122.674 122.131 0.543 RESID 6 (I): HA 5.035 5.035 4.489 0.546 RESID 6 (I): CA 57.857 57.857 60.854 -2.997 RESID 6 (I): CB 38.947 38.947 40.712 -1.764 RESID 6 (I): H 9.426 9.426 8.278 1.148 RESID 7 (T): N 124.398 124.398 124.158 0.240 RESID 7 (T): HA 4.512 4.512 5.004 -0.492 RESID 7 (T): CA 62.639 62.639 61.627 1.012 RESID 7 (T): CB 69.074 69.074 68.829 0.245 RESID 7 (T): H 9.152 9.152 9.097 0.055 RESID 8 (L): N 127.909 127.909 123.562 4.347 RESID 8 (L): HA 4.601 4.601 5.027 -0.426 RESID 8 (L): CA 53.537 53.537 51.570 1.967 RESID 8 (L): CB 39.928 39.928 41.102 -1.175 RESID 8 (L): H 8.992 8.992 7.823 1.169 RESID 9 (P): HA 4.419 4.419 4.202 0.217 RESID 9 (P): CA 65.184 65.184 65.368 -0.184 RESID 9 (P): CB 31.999 31.999 31.601 0.398 RESID 10 (D): N 113.521 113.521 117.394 -3.873 RESID 10 (D): HA 4.490 4.490 4.522 -0.032 RESID 10 (D): CA 53.129 53.129 54.773 -1.643 RESID 10 (D): CB 39.986 39.986 40.744 -0.758 RESID 10 (D): H 7.678 7.678 8.070 -0.392 RESID 11 (G): N 108.658 108.658 107.247 1.411 RESID 11 (G): CA 45.218 45.218 44.867 0.351 RESID 11 (G): H 8.376 8.376 7.893 0.483 RESID 12 (K): N 121.449 121.449 120.614 0.835 RESID 12 (K): HA 4.331 4.331 4.536 -0.205 RESID 12 (K): CA 56.660 56.660 55.593 1.067 RESID 12 (K): CB 33.199 33.199 33.265 -0.066 RESID 12 (K): H 7.766 7.766 8.037 -0.271 RESID 13 (T): N 113.928 113.928 110.450 3.478 RESID 13 (T): HA 5.193 5.193 5.574 -0.381 RESID 13 (T): CA 61.734 61.734 60.306 1.428 RESID 13 (T): CB 71.481 71.481 71.426 0.055 RESID 13 (T): H 8.248 8.248 8.134 0.114 RESID 14 (L): N 128.446 128.446 122.296 6.150 RESID 14 (L): HA 4.739 4.739 4.739 -0.000 RESID 14 (L): CA 53.403 53.403 53.782 -0.380 RESID 14 (L): CB 45.480 45.480 46.285 -0.805 RESID 14 (L): H 9.270 9.270 8.306 0.964 RESID 15 (T): N 123.048 123.048 118.901 4.147 RESID 15 (T): HA 5.191 5.191 5.181 0.010 RESID 15 (T): CA 61.986 61.986 61.600 0.386 RESID 15 (T): CB 70.339 70.339 69.471 0.868 RESID 15 (T): H 8.759 8.759 8.225 0.534 RESID 16 (L): N 125.874 125.874 128.672 -2.798 RESID 16 (L): HA 4.770 4.770 4.761 0.009 RESID 16 (L): CA 53.222 53.222 53.231 -0.009 RESID 16 (L): CB 45.322 45.322 46.785 -1.463 RESID 16 (L): H 8.551 8.551 8.580 -0.029 RESID 17 (T): N 117.080 117.080 118.538 -1.458 RESID 17 (T): HA 4.629 4.629 5.166 -0.537 RESID 17 (T): CA 61.950 61.950 61.389 0.561 RESID 17 (T): CB 69.202 69.202 69.779 -0.577 RESID 17 (T): H 8.342 8.342 8.284 0.058 RESID 18 (V): N 116.699 116.699 122.871 -6.172 RESID 18 (V): HA 3.910 3.910 4.416 -0.506 RESID 18 (V): CA 58.565 58.565 59.904 -1.339 RESID 18 (V): CB 35.910 35.910 33.171 2.739 RESID 18 (V): H 8.131 8.131 7.967 0.164 RESID 19 (T): N 110.389 110.389 111.528 -1.139 RESID 19 (T): HA 4.807 4.807 4.871 -0.064 RESID 19 (T): CA 58.916 58.916 59.008 -0.092 RESID 19 (T): CB 68.674 68.674 69.861 -1.187 RESID 19 (T): H 6.219 6.219 7.832 -1.613 RESID 20 (P): HA 4.382 4.382 4.477 -0.095 RESID 20 (P): CA 65.110 65.110 64.075 1.035 RESID 20 (P): CB 31.996 31.996 32.201 -0.205 RESID 21 (E): N 113.087 113.087 115.962 -2.875 RESID 21 (E): HA 4.350 4.350 4.369 -0.019 RESID 21 (E): CA 56.513 56.513 55.791 0.722 RESID 21 (E): CB 29.153 29.153 29.981 -0.828 RESID 21 (E): H 7.960 7.960 8.295 -0.335 RESID 22 (F): N 123.828 123.828 120.358 3.470 RESID 22 (F): HA 4.518 4.518 4.593 -0.075 RESID 22 (F): CA 58.778 58.778 58.506 0.272 RESID 22 (F): CB 40.224 40.224 40.497 -0.273 RESID 22 (F): H 7.724 7.724 7.540 0.184 RESID 23 (T): N 114.031 114.031 113.404 0.627 RESID 23 (T): HA 4.791 4.791 4.515 0.276 RESID 23 (T): CA 60.340 60.340 60.456 -0.116 RESID 23 (T): CB 71.791 71.791 71.275 0.516 RESID 23 (T): H 8.504 8.504 7.929 0.575 RESID 24 (V): N 122.541 122.541 120.481 2.060 RESID 24 (V): HA 3.427 3.427 3.712 -0.285 RESID 24 (V): CA 66.745 66.745 66.519 0.226 RESID 24 (V): CB 30.735 30.735 31.411 -0.676 RESID 24 (V): H 8.918 8.918 8.339 0.579 RESID 25 (K): N 121.079 121.079 119.357 1.722 RESID 25 (K): HA 3.912 3.912 4.042 -0.130 RESID 25 (K): CA 59.950 59.950 59.559 0.391 RESID 25 (K): CB 32.824 32.824 32.146 0.678 RESID 25 (K): H 8.622 8.622 8.337 0.285 RESID 26 (E): N 118.646 118.646 120.673 -2.027 RESID 26 (E): HA 3.859 3.859 4.354 -0.495 RESID 26 (E): CA 59.012 59.012 59.014 -0.001 RESID 26 (E): CB 29.344 29.344 29.474 -0.130 RESID 26 (E): H 7.734 7.734 7.499 0.235 RESID 27 (L): N 122.155 122.155 120.357 1.798 RESID 27 (L): HA 4.136 4.136 4.381 -0.245 RESID 27 (L): CA 58.226 58.226 57.984 0.242 RESID 27 (L): CB 41.986 41.986 42.184 -0.198 RESID 27 (L): H 8.000 8.000 8.480 -0.480 RESID 28 (A): N 121.362 121.362 120.416 0.946 RESID 28 (A): HA 3.837 3.837 4.079 -0.242 RESID 28 (A): CA 55.872 55.872 55.102 0.770 RESID 28 (A): CB 17.902 17.902 18.239 -0.337 RESID 28 (A): H 8.899 8.899 7.692 1.207 RESID 29 (E): N 116.582 116.582 118.105 -1.523 RESID 29 (E): HA 3.814 3.814 4.026 -0.212 RESID 29 (E): CA 59.849 59.849 58.872 0.977 RESID 29 (E): CB 29.185 29.185 29.104 0.081 RESID 29 (E): H 8.437 8.437 7.906 0.531 RESID 30 (E): N 121.430 121.430 120.370 1.060 RESID 30 (E): HA 4.293 4.293 4.166 0.127 RESID 30 (E): CA 58.829 58.829 59.078 -0.249 RESID 30 (E): CB 28.720 28.720 29.887 -1.167 RESID 30 (E): H 7.877 7.877 7.648 0.229 RESID 31 (I): N 119.644 119.644 120.337 -0.693 RESID 31 (I): HA 3.289 3.289 3.844 -0.555 RESID 31 (I): CA 65.937 65.937 63.461 2.476 RESID 31 (I): CB 38.338 38.338 38.158 0.180 RESID 31 (I): H 8.438 8.438 7.506 0.932 RESID 32 (A): N 120.190 120.190 121.685 -1.495 RESID 32 (A): HA 3.637 3.637 4.126 -0.489 RESID 32 (A): CA 56.071 56.071 54.775 1.296 RESID 32 (A): CB 17.287 17.287 18.145 -0.858 RESID 32 (A): H 8.609 8.609 7.869 0.740 RESID 33 (R): N 116.846 116.846 117.758 -0.912 RESID 33 (R): HA 4.085 4.085 4.078 0.007 RESID 33 (R): CA 59.367 59.367 58.912 0.455 RESID 33 (R): CB 30.575 30.575 30.407 0.168 RESID 33 (R): H 7.817 7.817 7.690 0.127 RESID 34 (R): N 118.212 118.212 117.670 0.542 RESID 34 (R): HA 4.078 4.078 4.195 -0.117 RESID 34 (R): CA 58.321 58.321 58.278 0.043 RESID 34 (R): CB 29.771 29.771 30.034 -0.263 RESID 34 (R): H 7.922 7.922 7.873 0.049 RESID 35 (L): N 115.523 115.523 118.209 -2.686 RESID 35 (L): HA 4.426 4.426 4.457 -0.031 RESID 35 (L): CA 54.601 54.601 55.315 -0.714 RESID 35 (L): CB 42.895 42.895 42.762 0.133 RESID 35 (L): H 7.999 7.999 7.548 0.451 RESID 36 (G): N 110.277 110.277 107.476 2.801 RESID 36 (G): CA 46.906 46.906 45.367 1.539 RESID 36 (G): H 7.864 7.864 7.968 -0.104 RESID 37 (L): N 119.310 119.310 119.094 0.216 RESID 37 (L): HA 4.691 4.691 4.779 -0.088 RESID 37 (L): CA 52.642 52.642 53.031 -0.389 RESID 37 (L): CB 45.355 45.355 44.894 0.461 RESID 37 (L): H 8.025 8.025 7.978 0.047 RESID 38 (S): N 115.906 115.906 115.492 0.414 RESID 38 (S): HA 4.955 4.955 4.912 0.043 RESID 38 (S): CA 55.376 55.376 54.924 0.452 RESID 38 (S): CB 63.732 63.732 64.157 -0.425 RESID 38 (S): H 8.662 8.662 8.305 0.357 RESID 39 (P): HA 3.976 3.976 4.383 -0.407 RESID 39 (P): CA 65.434 65.434 64.180 1.254 RESID 39 (P): CB 31.527 31.527 31.991 -0.463 RESID 40 (E): N 115.609 115.609 115.119 0.490 RESID 40 (E): HA 4.115 4.115 4.183 -0.068 RESID 40 (E): CA 57.861 57.861 57.515 0.346 RESID 40 (E): CB 28.842 28.842 29.717 -0.875 RESID 40 (E): H 8.455 8.455 7.622 0.833 RESID 41 (D): N 118.239 118.239 117.666 0.573 RESID 41 (D): HA 4.711 4.711 4.745 -0.034 RESID 41 (D): CA 54.862 54.862 56.154 -1.292 RESID 41 (D): CB 41.920 41.920 42.787 -0.867 RESID 41 (D): H 7.814 7.814 7.742 0.072 RESID 42 (I): N 116.579 116.579 119.138 -2.559 RESID 42 (I): HA 4.305 4.305 4.237 0.068 RESID 42 (I): CA 60.232 60.232 61.316 -1.084 RESID 42 (I): CB 39.070 39.070 38.575 0.495 RESID 42 (I): H 7.069 7.069 7.286 -0.217 RESID 43 (K): N 128.374 128.374 126.341 2.033 RESID 43 (K): HA 4.489 4.489 4.704 -0.215 RESID 43 (K): CA 54.924 54.924 54.556 0.367 RESID 43 (K): CB 35.322 35.322 35.939 -0.617 RESID 43 (K): H 8.709 8.709 8.263 0.446 RESID 44 (L): N 126.700 126.700 126.902 -0.202 RESID 44 (L): HA 5.368 5.368 4.485 0.883 RESID 44 (L): CA 52.839 52.839 55.158 -2.319 RESID 44 (L): CB 44.529 44.529 43.074 1.456 RESID 44 (L): H 8.929 8.929 8.736 0.193 RESID 45 (T): N 112.945 112.945 119.881 -6.936 RESID 45 (T): HA 5.282 5.282 5.015 0.267 RESID 45 (T): CA 59.240 59.240 61.163 -1.923 RESID 45 (T): CB 72.146 72.146 70.114 2.032 RESID 45 (T): H 8.846 8.846 8.283 0.563 RESID 46 (H): N 120.347 120.347 125.402 -5.055 RESID 46 (H): HA 4.956 4.956 4.856 0.100 RESID 46 (H): CA 55.757 55.757 55.351 0.406 RESID 46 (H): CB 34.673 34.673 32.492 2.181 RESID 46 (H): H 8.620 8.620 9.173 -0.553 RESID 47 (N): N 128.187 128.187 125.735 2.452 RESID 47 (N): HA 4.178 4.178 4.249 -0.071 RESID 47 (N): CA 53.481 53.481 53.825 -0.344 RESID 47 (N): CB 36.888 36.888 37.956 -1.068 RESID 47 (N): H 9.136 9.136 9.085 0.051 RESID 48 (G): N 103.028 103.028 103.325 -0.297 RESID 48 (G): CA 45.279 45.279 45.024 0.255 RESID 48 (G): H 8.633 8.633 8.509 0.124 RESID 49 (K): N 121.730 121.730 122.723 -0.993 RESID 49 (K): HA 4.572 4.572 4.652 -0.080 RESID 49 (K): CA 54.677 54.677 55.225 -0.548 RESID 49 (K): CB 33.823 33.823 33.873 -0.050 RESID 49 (K): H 7.790 7.790 7.694 0.096 RESID 50 (T): N 121.190 121.190 114.615 6.575 RESID 50 (T): HA 4.254 4.254 5.068 -0.814 RESID 50 (T): CA 63.304 63.304 60.650 2.654 RESID 50 (T): CB 68.732 68.732 69.997 -1.265 RESID 50 (T): H 8.735 8.735 8.379 0.356 RESID 51 (L): N 127.406 127.406 123.354 4.052 RESID 51 (L): HA 3.973 3.973 4.153 -0.180 RESID 51 (L): CA 54.125 54.125 54.275 -0.150 RESID 51 (L): CB 41.715 41.715 42.981 -1.266 RESID 51 (L): H 8.586 8.586 8.183 0.403 RESID 52 (D): N 126.711 126.711 125.229 1.482 RESID 52 (D): HA 4.840 4.840 4.946 -0.106 RESID 52 (D): CA 51.377 51.377 52.275 -0.898 RESID 52 (D): CB 43.019 43.019 42.431 0.588 RESID 52 (D): H 8.974 8.974 7.970 1.004 RESID 53 (P): HA 4.095 4.095 4.463 -0.368 RESID 53 (P): CA 64.240 64.240 64.466 -0.226 RESID 53 (P): CB 33.077 33.077 32.240 0.837 RESID 54 (S): N 110.024 110.024 113.034 -3.010 RESID 54 (S): HA 4.330 4.330 4.333 -0.003 RESID 54 (S): CA 59.971 59.971 59.720 0.251 RESID 54 (S): CB 63.881 63.881 63.229 0.652 RESID 54 (S): H 8.643 8.643 8.438 0.205 RESID 55 (L): N 123.514 123.514 119.699 3.815 RESID 55 (L): HA 4.645 4.645 4.533 0.112 RESID 55 (L): CA 50.579 50.579 53.888 -3.309 RESID 55 (L): CB 43.928 43.928 43.833 0.095 RESID 55 (L): H 7.722 7.722 7.399 0.323 RESID 56 (T): N 107.845 107.845 109.317 -1.472 RESID 56 (T): HA 4.921 4.921 4.563 0.358 RESID 56 (T): CA 60.266 60.266 61.230 -0.964 RESID 56 (T): CB 71.553 71.553 70.931 0.622 RESID 56 (T): H 8.335 8.335 8.131 0.204 RESID 57 (L): N 118.354 118.354 120.120 -1.766 RESID 57 (L): HA 3.992 3.992 4.592 -0.600 RESID 57 (L): CA 58.658 58.658 56.983 1.675 RESID 57 (L): CB 39.774 39.774 42.530 -2.756 RESID 57 (L): H 8.117 8.117 8.864 -0.747 RESID 58 (A): N 120.467 120.467 118.454 2.013 RESID 58 (A): HA 4.075 4.075 4.209 -0.134 RESID 58 (A): CA 55.047 55.047 53.974 1.073 RESID 58 (A): CB 18.267 18.267 18.397 -0.130 RESID 58 (A): H 8.730 8.730 8.360 0.370 RESID 59 (E): N 119.907 119.907 117.690 2.217 RESID 59 (E): HA 3.935 3.935 4.208 -0.273 RESID 59 (E): CA 58.914 58.914 57.628 1.286 RESID 59 (E): CB 29.623 29.623 29.808 -0.185 RESID 59 (E): H 7.890 7.890 8.408 -0.518 RESID 60 (Y): N 116.582 116.582 118.594 -2.012 RESID 60 (Y): HA 4.554 4.554 4.448 0.106 RESID 60 (Y): CA 59.463 59.463 58.836 0.627 RESID 60 (Y): CB 40.288 40.288 39.202 1.086 RESID 60 (Y): H 7.448 7.448 7.636 -0.188 RESID 61 (G): N 109.141 109.141 107.921 1.220 RESID 61 (G): CA 46.380 46.380 45.110 1.270 RESID 61 (G): H 8.067 8.067 8.047 0.020 RESID 62 (I): N 120.506 120.506 120.920 -0.414 RESID 62 (I): HA 3.614 3.614 4.431 -0.817 RESID 62 (I): CA 61.392 61.392 60.965 0.427 RESID 62 (I): CB 36.445 36.445 38.663 -2.218 RESID 62 (I): H 7.416 7.416 7.595 -0.179 RESID 63 (T): N 117.984 117.984 118.691 -0.707 RESID 63 (T): HA 4.528 4.528 4.910 -0.382 RESID 63 (T): CA 58.942 58.942 58.374 0.568 RESID 63 (T): CB 68.304 68.304 69.695 -1.391 RESID 63 (T): H 7.408 7.408 8.223 -0.815 RESID 64 (P): HA 4.237 4.237 4.310 -0.073 RESID 64 (P): CA 64.568 64.568 62.761 1.807 RESID 64 (P): CB 31.861 31.861 31.830 0.031 RESID 65 (G): N 112.539 112.539 110.580 1.959 RESID 65 (G): CA 44.719 44.719 45.140 -0.421 RESID 65 (G): H 9.286 9.286 8.675 0.611 RESID 66 (S): N 116.523 116.523 116.514 0.009 RESID 66 (S): HA 4.535 4.535 4.832 -0.297 RESID 66 (S): CA 60.415 60.415 57.114 3.301 RESID 66 (S): CB 64.604 64.604 65.544 -0.940 RESID 66 (S): H 7.822 7.822 7.914 -0.092 RESID 67 (T): N 118.238 118.238 115.167 3.071 RESID 67 (T): HA 5.342 5.342 4.431 0.911 RESID 67 (T): CA 62.059 62.059 61.607 0.452 RESID 67 (T): CB 70.858 70.858 69.502 1.356 RESID 67 (T): H 8.715 8.715 8.358 0.357 RESID 68 (I): N 126.891 126.891 127.355 -0.464 RESID 68 (I): HA 4.761 4.761 4.464 0.297 RESID 68 (I): CA 59.434 59.434 60.535 -1.101 RESID 68 (I): CB 40.783 40.783 40.814 -0.031 RESID 68 (I): H 9.097 9.097 8.103 0.994 RESID 69 (T): N 120.333 120.333 121.531 -1.198 RESID 69 (T): HA 4.566 4.566 5.036 -0.470 RESID 69 (T): CA 63.014 63.014 61.458 1.556 RESID 69 (T): CB 70.043 70.043 70.027 0.016 RESID 69 (T): H 8.903 8.903 8.228 0.675 RESID 70 (L): N 126.490 126.490 123.455 3.035 RESID 70 (L): HA 4.984 4.984 5.424 -0.440 RESID 70 (L): CA 54.088 54.088 53.205 0.883 RESID 70 (L): CB 44.772 44.772 43.898 0.874 RESID 70 (L): H 8.191 8.191 7.841 0.350 RESID 71 (E): N 125.912 125.912 120.165 5.747 RESID 71 (E): HA 4.505 4.505 4.678 -0.173 RESID 71 (E): CA 54.828 54.828 55.462 -0.634 RESID 71 (E): CB 33.391 33.391 33.347 0.044 RESID 71 (E): H 9.089 9.089 8.431 0.658 RESID 72 (I): N 123.229 123.229 122.999 0.230 RESID 72 (I): HA 4.570 4.570 4.724 -0.154 RESID 72 (I): CA 59.629 59.629 59.860 -0.231 RESID 72 (I): CB 38.376 38.376 39.731 -1.355 RESID 72 (I): H 8.526 8.526 8.481 0.045 RESID 73 (K): N 129.392 129.392 126.957 2.435 RESID 73 (K): HA 4.178 4.178 4.447 -0.269 RESID 73 (K): CA 56.564 56.564 55.977 0.587 RESID 73 (K): CB 33.320 33.320 33.237 0.083 RESID 73 (K): H 8.837 8.837 8.393 0.444 RESID 74 (K): N 123.476 123.476 122.185 1.291 RESID 74 (K): HA 4.255 4.255 4.450 -0.195 RESID 74 (K): CA 56.000 56.000 55.695 0.305 RESID 74 (K): CB 33.223 33.223 33.703 -0.480 RESID 74 (K): H 8.266 8.266 8.390 -0.124 RESID 75 (K): N 124.450 124.450 121.164 3.286 RESID 75 (K): HA 4.245 4.245 4.430 -0.185 RESID 75 (K): CA 56.677 56.677 56.372 0.305 RESID 75 (K): CB 32.876 32.876 32.874 0.002 RESID 75 (K): H 8.572 8.572 8.376 0.196 RESID 76 (G): N 110.666 110.666 110.340 0.326 RESID 76 (G): CA 45.330 45.330 45.426 -0.096 RESID 76 (G): H 8.549 8.549 8.755 -0.206 RESID 77 (G): N 108.740 108.740 108.610 0.130 RESID 77 (G): CA 45.300 45.300 45.487 -0.187 RESID 77 (G): H 8.332 8.332 7.941 0.391 RESID 78 (L): N 121.371 121.371 119.431 1.940 RESID 78 (L): HA 4.263 4.263 4.685 -0.422 RESID 78 (L): CA 55.127 55.127 55.266 -0.139 RESID 78 (L): CB 42.290 42.290 43.173 -0.883 RESID 78 (L): H 8.165 8.165 8.206 -0.041 N HA C CA CB H RESID 3 (T): 1.452 -0.093 ----- -1.022 1.381 0.419 RESID 4 (I): -1.311 -0.124 ----- -0.054 0.731 -0.237 RESID 5 (N): 0.053 -0.394 ----- 0.081 -0.508 0.394 RESID 6 (I): 0.543 0.546 ----- -2.997 -1.764 1.148 RESID 7 (T): 0.240 -0.492 ----- 1.012 0.245 0.055 RESID 8 (L): 4.347 -0.426 ----- 1.967 -1.175 1.169 RESID 9 (P): ----- 0.217 ----- -0.184 0.398 ----- RESID 10 (D): -3.873 -0.032 ----- -1.643 -0.758 -0.392 RESID 11 (G): 1.411 ----- ----- 0.351 ----- 0.483 RESID 12 (K): 0.835 -0.205 ----- 1.067 -0.066 -0.271 RESID 13 (T): 3.478 -0.381 ----- 1.428 0.055 0.114 RESID 14 (L): 6.150 -0.000 ----- -0.380 -0.805 0.964 RESID 15 (T): 4.147 0.010 ----- 0.386 0.868 0.534 RESID 16 (L): -2.798 0.009 ----- -0.009 -1.463 -0.029 RESID 17 (T): -1.458 -0.537 ----- 0.561 -0.577 0.058 RESID 18 (V): -6.172 -0.506 ----- -1.339 2.739 0.164 RESID 19 (T): -1.139 -0.064 ----- -0.092 -1.187 -1.613 RESID 20 (P): ----- -0.095 ----- 1.035 -0.205 ----- RESID 21 (E): -2.875 -0.019 ----- 0.722 -0.828 -0.335 RESID 22 (F): 3.470 -0.075 ----- 0.272 -0.273 0.184 RESID 23 (T): 0.627 0.276 ----- -0.116 0.516 0.575 RESID 24 (V): 2.060 -0.285 ----- 0.226 -0.676 0.579 RESID 25 (K): 1.722 -0.130 ----- 0.391 0.678 0.285 RESID 26 (E): -2.027 -0.495 ----- -0.001 -0.130 0.235 RESID 27 (L): 1.798 -0.245 ----- 0.242 -0.198 -0.480 RESID 28 (A): 0.946 -0.242 ----- 0.770 -0.337 1.207 RESID 29 (E): -1.523 -0.212 ----- 0.977 0.081 0.531 RESID 30 (E): 1.060 0.127 ----- -0.249 -1.167 0.229 RESID 31 (I): -0.693 -0.555 ----- 2.476 0.180 0.932 RESID 32 (A): -1.495 -0.489 ----- 1.296 -0.858 0.740 RESID 33 (R): -0.912 0.007 ----- 0.455 0.168 0.127 RESID 34 (R): 0.542 -0.117 ----- 0.043 -0.263 0.049 RESID 35 (L): -2.686 -0.031 ----- -0.714 0.133 0.451 RESID 36 (G): 2.801 ----- ----- 1.539 ----- -0.104 RESID 37 (L): 0.216 -0.088 ----- -0.389 0.461 0.047 RESID 38 (S): 0.414 0.043 ----- 0.452 -0.425 0.357 RESID 39 (P): ----- -0.407 ----- 1.254 -0.463 ----- RESID 40 (E): 0.490 -0.068 ----- 0.346 -0.875 0.833 RESID 41 (D): 0.573 -0.034 ----- -1.292 -0.867 0.072 RESID 42 (I): -2.559 0.068 ----- -1.084 0.495 -0.217 RESID 43 (K): 2.033 -0.215 ----- 0.367 -0.617 0.446 RESID 44 (L): -0.202 0.883 ----- -2.319 1.456 0.193 RESID 45 (T): -6.936 0.267 ----- -1.923 2.032 0.563 RESID 46 (H): -5.055 0.100 ----- 0.406 2.181 -0.553 RESID 47 (N): 2.452 -0.071 ----- -0.344 -1.068 0.051 RESID 48 (G): -0.297 ----- ----- 0.255 ----- 0.124 RESID 49 (K): -0.993 -0.080 ----- -0.548 -0.050 0.096 RESID 50 (T): 6.575 -0.814 ----- 2.654 -1.265 0.356 RESID 51 (L): 4.052 -0.180 ----- -0.150 -1.266 0.403 RESID 52 (D): 1.482 -0.106 ----- -0.898 0.588 1.004 RESID 53 (P): ----- -0.368 ----- -0.226 0.837 ----- RESID 54 (S): -3.010 -0.003 ----- 0.251 0.652 0.205 RESID 55 (L): 3.815 0.112 ----- -3.309 0.095 0.323 RESID 56 (T): -1.472 0.358 ----- -0.964 0.622 0.204 RESID 57 (L): -1.766 -0.600 ----- 1.675 -2.756 -0.747 RESID 58 (A): 2.013 -0.134 ----- 1.073 -0.130 0.370 RESID 59 (E): 2.217 -0.273 ----- 1.286 -0.185 -0.518 RESID 60 (Y): -2.012 0.106 ----- 0.627 1.086 -0.188 RESID 61 (G): 1.220 ----- ----- 1.270 ----- 0.020 RESID 62 (I): -0.414 -0.817 ----- 0.427 -2.218 -0.179 RESID 63 (T): -0.707 -0.382 ----- 0.568 -1.391 -0.815 RESID 64 (P): ----- -0.073 ----- 1.807 0.031 ----- RESID 65 (G): 1.959 ----- ----- -0.421 ----- 0.611 RESID 66 (S): 0.009 -0.297 ----- 3.301 -0.940 -0.092 RESID 67 (T): 3.071 0.911 ----- 0.452 1.356 0.357 RESID 68 (I): -0.464 0.297 ----- -1.101 -0.031 0.994 RESID 69 (T): -1.198 -0.470 ----- 1.556 0.016 0.675 RESID 70 (L): 3.035 -0.440 ----- 0.883 0.874 0.350 RESID 71 (E): 5.747 -0.173 ----- -0.634 0.044 0.658 RESID 72 (I): 0.230 -0.154 ----- -0.231 -1.355 0.045 RESID 73 (K): 2.435 -0.269 ----- 0.587 0.083 0.444 RESID 74 (K): 1.291 -0.195 ----- 0.305 -0.480 -0.124 RESID 75 (K): 3.286 -0.185 ----- 0.305 0.002 0.196 RESID 76 (G): 0.326 ----- ----- -0.096 ----- -0.206 RESID 77 (G): 0.130 ----- ----- -0.187 ----- 0.391 RESID 78 (L): 1.940 -0.422 ----- -0.139 -0.883 -0.041 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 72 Average Difference: -0.519 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 84 Average Difference: 0.074 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 77 Average Difference: -0.170 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 70 Average Difference: 0.107 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 72 Average Difference: -0.207 +/- 0.487 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.797 4.910 RESID 2 (D): HA 4.798 4.798 4.878 -0.080 RESID 2 (D): CA 54.249 54.249 54.328 -0.079 RESID 2 (D): CB 42.163 42.163 43.494 -1.331 RESID 2 (D): H 8.479 8.479 8.293 0.186 RESID 3 (T): N 109.876 109.876 112.166 -2.290 RESID 3 (T): HA 5.324 5.324 5.289 0.035 RESID 3 (T): CA 59.553 59.553 60.537 -0.984 RESID 3 (T): CB 72.235 72.235 70.835 1.400 RESID 3 (T): H 7.857 7.857 7.565 0.292 RESID 4 (I): N 115.792 115.792 115.994 -0.202 RESID 4 (I): HA 4.464 4.464 4.608 -0.144 RESID 4 (I): CA 59.314 59.314 59.184 0.130 RESID 4 (I): CB 41.940 41.940 41.361 0.579 RESID 4 (I): H 8.665 8.665 8.912 -0.247 RESID 5 (N): N 119.913 119.913 119.793 0.120 RESID 5 (N): HA 5.438 5.438 5.729 -0.291 RESID 5 (N): CA 51.594 51.594 51.548 0.046 RESID 5 (N): CB 41.031 41.031 41.068 -0.037 RESID 5 (N): H 8.457 8.457 8.065 0.392 RESID 6 (I): N 122.674 122.674 122.187 0.487 RESID 6 (I): HA 5.035 5.035 4.448 0.587 RESID 6 (I): CA 57.857 57.857 58.927 -1.070 RESID 6 (I): CB 38.947 38.947 37.719 1.228 RESID 6 (I): H 9.426 9.426 8.734 0.692 RESID 7 (T): N 124.398 124.398 123.834 0.564 RESID 7 (T): HA 4.512 4.512 4.635 -0.123 RESID 7 (T): CA 62.639 62.639 62.038 0.601 RESID 7 (T): CB 69.074 69.074 69.070 0.004 RESID 7 (T): H 9.152 9.152 8.538 0.614 RESID 8 (L): N 127.909 127.909 126.659 1.250 RESID 8 (L): HA 4.601 4.601 4.760 -0.159 RESID 8 (L): CA 53.537 53.537 52.124 1.413 RESID 8 (L): CB 39.928 39.928 43.219 -3.291 RESID 8 (L): H 8.992 8.992 7.909 1.083 RESID 9 (P): HA 4.419 4.419 4.416 0.003 RESID 9 (P): CA 65.184 65.184 64.633 0.551 RESID 9 (P): CB 31.999 31.999 31.754 0.245 RESID 10 (D): N 113.521 113.521 117.347 -3.826 RESID 10 (D): HA 4.490 4.490 4.645 -0.155 RESID 10 (D): CA 53.129 53.129 54.513 -1.384 RESID 10 (D): CB 39.986 39.986 41.037 -1.051 RESID 10 (D): H 7.678 7.678 8.173 -0.495 RESID 11 (G): N 108.658 108.658 106.954 1.704 RESID 11 (G): CA 45.218 45.218 44.934 0.284 RESID 11 (G): H 8.376 8.376 7.782 0.594 RESID 12 (K): N 121.449 121.449 119.665 1.784 RESID 12 (K): HA 4.331 4.331 4.613 -0.282 RESID 12 (K): CA 56.660 56.660 55.475 1.185 RESID 12 (K): CB 33.199 33.199 33.441 -0.242 RESID 12 (K): H 7.766 7.766 7.764 0.002 RESID 13 (T): N 113.928 113.928 112.616 1.312 RESID 13 (T): HA 5.193 5.193 5.634 -0.441 RESID 13 (T): CA 61.734 61.734 60.221 1.513 RESID 13 (T): CB 71.481 71.481 71.105 0.376 RESID 13 (T): H 8.248 8.248 8.189 0.059 RESID 14 (L): N 128.446 128.446 122.581 5.865 RESID 14 (L): HA 4.739 4.739 4.796 -0.057 RESID 14 (L): CA 53.403 53.403 53.889 -0.486 RESID 14 (L): CB 45.480 45.480 45.995 -0.515 RESID 14 (L): H 9.270 9.270 8.332 0.938 RESID 15 (T): N 123.048 123.048 118.252 4.796 RESID 15 (T): HA 5.191 5.191 5.201 -0.010 RESID 15 (T): CA 61.986 61.986 61.596 0.390 RESID 15 (T): CB 70.339 70.339 69.811 0.528 RESID 15 (T): H 8.759 8.759 8.238 0.521 RESID 16 (L): N 125.874 125.874 128.525 -2.651 RESID 16 (L): HA 4.770 4.770 4.847 -0.077 RESID 16 (L): CA 53.222 53.222 52.855 0.367 RESID 16 (L): CB 45.322 45.322 46.239 -0.917 RESID 16 (L): H 8.551 8.551 8.746 -0.195 RESID 17 (T): N 117.080 117.080 117.810 -0.730 RESID 17 (T): HA 4.629 4.629 4.974 -0.345 RESID 17 (T): CA 61.950 61.950 61.349 0.602 RESID 17 (T): CB 69.202 69.202 69.605 -0.403 RESID 17 (T): H 8.342 8.342 8.021 0.321 RESID 18 (V): N 116.699 116.699 121.705 -5.006 RESID 18 (V): HA 3.910 3.910 4.391 -0.481 RESID 18 (V): CA 58.565 58.565 59.612 -1.047 RESID 18 (V): CB 35.910 35.910 33.639 2.271 RESID 18 (V): H 8.131 8.131 8.377 -0.246 RESID 19 (T): N 110.389 110.389 112.143 -1.754 RESID 19 (T): HA 4.807 4.807 4.901 -0.094 RESID 19 (T): CA 58.916 58.916 59.104 -0.188 RESID 19 (T): CB 68.674 68.674 69.987 -1.313 RESID 19 (T): H 6.219 6.219 7.947 -1.728 RESID 20 (P): HA 4.382 4.382 4.513 -0.131 RESID 20 (P): CA 65.110 65.110 64.283 0.827 RESID 20 (P): CB 31.996 31.996 32.068 -0.072 RESID 21 (E): N 113.087 113.087 115.883 -2.796 RESID 21 (E): HA 4.350 4.350 4.364 -0.014 RESID 21 (E): CA 56.513 56.513 55.820 0.693 RESID 21 (E): CB 29.153 29.153 29.972 -0.819 RESID 21 (E): H 7.960 7.960 8.296 -0.336 RESID 22 (F): N 123.828 123.828 120.311 3.517 RESID 22 (F): HA 4.518 4.518 4.742 -0.224 RESID 22 (F): CA 58.778 58.778 58.474 0.304 RESID 22 (F): CB 40.224 40.224 40.463 -0.239 RESID 22 (F): H 7.724 7.724 7.573 0.151 RESID 23 (T): N 114.031 114.031 113.322 0.709 RESID 23 (T): HA 4.791 4.791 4.488 0.303 RESID 23 (T): CA 60.340 60.340 60.535 -0.195 RESID 23 (T): CB 71.791 71.791 71.113 0.678 RESID 23 (T): H 8.504 8.504 7.949 0.555 RESID 24 (V): N 122.541 122.541 121.014 1.527 RESID 24 (V): HA 3.427 3.427 3.732 -0.305 RESID 24 (V): CA 66.745 66.745 66.805 -0.059 RESID 24 (V): CB 30.735 30.735 31.259 -0.524 RESID 24 (V): H 8.918 8.918 8.326 0.592 RESID 25 (K): N 121.079 121.079 119.102 1.977 RESID 25 (K): HA 3.912 3.912 3.989 -0.077 RESID 25 (K): CA 59.950 59.950 59.709 0.241 RESID 25 (K): CB 32.824 32.824 32.233 0.591 RESID 25 (K): H 8.622 8.622 8.197 0.425 RESID 26 (E): N 118.646 118.646 120.786 -2.140 RESID 26 (E): HA 3.859 3.859 4.366 -0.507 RESID 26 (E): CA 59.012 59.012 59.027 -0.015 RESID 26 (E): CB 29.344 29.344 29.527 -0.183 RESID 26 (E): H 7.734 7.734 7.520 0.214 RESID 27 (L): N 122.155 122.155 120.092 2.063 RESID 27 (L): HA 4.136 4.136 4.293 -0.157 RESID 27 (L): CA 58.226 58.226 58.160 0.066 RESID 27 (L): CB 41.986 41.986 42.154 -0.168 RESID 27 (L): H 8.000 8.000 8.377 -0.377 RESID 28 (A): N 121.362 121.362 120.197 1.165 RESID 28 (A): HA 3.837 3.837 4.097 -0.260 RESID 28 (A): CA 55.872 55.872 55.070 0.802 RESID 28 (A): CB 17.902 17.902 18.310 -0.408 RESID 28 (A): H 8.899 8.899 7.768 1.131 RESID 29 (E): N 116.582 116.582 118.045 -1.463 RESID 29 (E): HA 3.814 3.814 4.020 -0.206 RESID 29 (E): CA 59.849 59.849 58.889 0.960 RESID 29 (E): CB 29.185 29.185 29.161 0.024 RESID 29 (E): H 8.437 8.437 7.954 0.483 RESID 30 (E): N 121.430 121.430 119.920 1.510 RESID 30 (E): HA 4.293 4.293 4.185 0.108 RESID 30 (E): CA 58.829 58.829 59.105 -0.276 RESID 30 (E): CB 28.720 28.720 29.633 -0.913 RESID 30 (E): H 7.877 7.877 7.742 0.135 RESID 31 (I): N 119.644 119.644 120.457 -0.813 RESID 31 (I): HA 3.289 3.289 3.837 -0.548 RESID 31 (I): CA 65.937 65.937 63.083 2.854 RESID 31 (I): CB 38.338 38.338 38.100 0.238 RESID 31 (I): H 8.438 8.438 7.387 1.051 RESID 32 (A): N 120.190 120.190 121.812 -1.622 RESID 32 (A): HA 3.637 3.637 3.987 -0.350 RESID 32 (A): CA 56.071 56.071 55.106 0.965 RESID 32 (A): CB 17.287 17.287 18.134 -0.847 RESID 32 (A): H 8.609 8.609 7.849 0.760 RESID 33 (R): N 116.846 116.846 117.410 -0.564 RESID 33 (R): HA 4.085 4.085 4.072 0.013 RESID 33 (R): CA 59.367 59.367 58.998 0.369 RESID 33 (R): CB 30.575 30.575 30.415 0.160 RESID 33 (R): H 7.817 7.817 7.656 0.161 RESID 34 (R): N 118.212 118.212 118.183 0.029 RESID 34 (R): HA 4.078 4.078 4.155 -0.077 RESID 34 (R): CA 58.321 58.321 58.322 -0.001 RESID 34 (R): CB 29.771 29.771 29.683 0.088 RESID 34 (R): H 7.922 7.922 7.746 0.176 RESID 35 (L): N 115.523 115.523 118.461 -2.938 RESID 35 (L): HA 4.426 4.426 4.474 -0.048 RESID 35 (L): CA 54.601 54.601 55.142 -0.541 RESID 35 (L): CB 42.895 42.895 42.492 0.403 RESID 35 (L): H 7.999 7.999 7.259 0.740 RESID 36 (G): N 110.277 110.277 107.291 2.986 RESID 36 (G): CA 46.906 46.906 45.446 1.460 RESID 36 (G): H 7.864 7.864 7.709 0.155 RESID 37 (L): N 119.310 119.310 116.367 2.943 RESID 37 (L): HA 4.691 4.691 5.006 -0.315 RESID 37 (L): CA 52.642 52.642 52.904 -0.262 RESID 37 (L): CB 45.355 45.355 43.715 1.640 RESID 37 (L): H 8.025 8.025 7.756 0.269 RESID 38 (S): N 115.906 115.906 113.196 2.710 RESID 38 (S): HA 4.955 4.955 4.842 0.113 RESID 38 (S): CA 55.376 55.376 56.422 -1.046 RESID 38 (S): CB 63.732 63.732 63.164 0.568 RESID 38 (S): H 8.662 8.662 8.294 0.368 RESID 39 (P): HA 3.976 3.976 4.527 -0.551 RESID 39 (P): CA 65.434 65.434 64.396 1.038 RESID 39 (P): CB 31.527 31.527 31.993 -0.466 RESID 40 (E): N 115.609 115.609 117.420 -1.811 RESID 40 (E): HA 4.115 4.115 4.135 -0.020 RESID 40 (E): CA 57.861 57.861 58.141 -0.280 RESID 40 (E): CB 28.842 28.842 29.053 -0.211 RESID 40 (E): H 8.455 8.455 8.370 0.085 RESID 41 (D): N 118.239 118.239 116.452 1.787 RESID 41 (D): HA 4.711 4.711 4.789 -0.078 RESID 41 (D): CA 54.862 54.862 55.585 -0.723 RESID 41 (D): CB 41.920 41.920 42.199 -0.279 RESID 41 (D): H 7.814 7.814 7.646 0.168 RESID 42 (I): N 116.579 116.579 118.887 -2.308 RESID 42 (I): HA 4.305 4.305 4.848 -0.543 RESID 42 (I): CA 60.232 60.232 60.609 -0.377 RESID 42 (I): CB 39.070 39.070 38.917 0.153 RESID 42 (I): H 7.069 7.069 7.180 -0.111 RESID 43 (K): N 128.374 128.374 126.378 1.996 RESID 43 (K): HA 4.489 4.489 4.651 -0.162 RESID 43 (K): CA 54.924 54.924 54.846 0.078 RESID 43 (K): CB 35.322 35.322 36.330 -1.008 RESID 43 (K): H 8.709 8.709 8.790 -0.081 RESID 44 (L): N 126.700 126.700 127.557 -0.857 RESID 44 (L): HA 5.368 5.368 4.601 0.767 RESID 44 (L): CA 52.839 52.839 54.912 -2.073 RESID 44 (L): CB 44.529 44.529 42.387 2.142 RESID 44 (L): H 8.929 8.929 8.980 -0.051 RESID 45 (T): N 112.945 112.945 121.015 -8.070 RESID 45 (T): HA 5.282 5.282 5.432 -0.150 RESID 45 (T): CA 59.240 59.240 60.858 -1.618 RESID 45 (T): CB 72.146 72.146 70.136 2.010 RESID 45 (T): H 8.846 8.846 8.513 0.333 RESID 46 (H): N 120.347 120.347 123.328 -2.981 RESID 46 (H): HA 4.956 4.956 4.973 -0.017 RESID 46 (H): CA 55.757 55.757 53.983 1.774 RESID 46 (H): CB 34.673 34.673 30.875 3.798 RESID 46 (H): H 8.620 8.620 9.135 -0.515 RESID 47 (N): N 128.187 128.187 125.369 2.818 RESID 47 (N): HA 4.178 4.178 4.318 -0.140 RESID 47 (N): CA 53.481 53.481 53.928 -0.447 RESID 47 (N): CB 36.888 36.888 37.175 -0.287 RESID 47 (N): H 9.136 9.136 9.301 -0.165 RESID 48 (G): N 103.028 103.028 103.257 -0.229 RESID 48 (G): CA 45.279 45.279 44.962 0.316 RESID 48 (G): H 8.633 8.633 8.473 0.160 RESID 49 (K): N 121.730 121.730 122.170 -0.440 RESID 49 (K): HA 4.572 4.572 4.547 0.025 RESID 49 (K): CA 54.677 54.677 55.097 -0.420 RESID 49 (K): CB 33.823 33.823 33.896 -0.073 RESID 49 (K): H 7.790 7.790 7.518 0.272 RESID 50 (T): N 121.190 121.190 113.410 7.780 RESID 50 (T): HA 4.254 4.254 5.117 -0.863 RESID 50 (T): CA 63.304 63.304 60.556 2.748 RESID 50 (T): CB 68.732 68.732 70.252 -1.520 RESID 50 (T): H 8.735 8.735 8.314 0.421 RESID 51 (L): N 127.406 127.406 123.577 3.829 RESID 51 (L): HA 3.973 3.973 4.194 -0.221 RESID 51 (L): CA 54.125 54.125 53.762 0.363 RESID 51 (L): CB 41.715 41.715 43.160 -1.445 RESID 51 (L): H 8.586 8.586 8.371 0.215 RESID 52 (D): N 126.711 126.711 125.110 1.601 RESID 52 (D): HA 4.840 4.840 4.939 -0.099 RESID 52 (D): CA 51.377 51.377 52.497 -1.120 RESID 52 (D): CB 43.019 43.019 42.250 0.769 RESID 52 (D): H 8.974 8.974 8.188 0.785 RESID 53 (P): HA 4.095 4.095 4.496 -0.401 RESID 53 (P): CA 64.240 64.240 64.308 -0.068 RESID 53 (P): CB 33.077 33.077 32.285 0.792 RESID 54 (S): N 110.024 110.024 113.974 -3.950 RESID 54 (S): HA 4.330 4.330 4.300 0.030 RESID 54 (S): CA 59.971 59.971 59.908 0.063 RESID 54 (S): CB 63.881 63.881 63.112 0.769 RESID 54 (S): H 8.643 8.643 8.490 0.153 RESID 55 (L): N 123.514 123.514 121.072 2.442 RESID 55 (L): HA 4.645 4.645 4.562 0.083 RESID 55 (L): CA 50.579 50.579 54.246 -3.667 RESID 55 (L): CB 43.928 43.928 43.146 0.782 RESID 55 (L): H 7.722 7.722 7.384 0.338 RESID 56 (T): N 107.845 107.845 109.287 -1.442 RESID 56 (T): HA 4.921 4.921 4.567 0.354 RESID 56 (T): CA 60.266 60.266 60.839 -0.573 RESID 56 (T): CB 71.553 71.553 70.134 1.419 RESID 56 (T): H 8.335 8.335 8.060 0.275 RESID 57 (L): N 118.354 118.354 120.358 -2.004 RESID 57 (L): HA 3.992 3.992 4.522 -0.530 RESID 57 (L): CA 58.658 58.658 57.038 1.620 RESID 57 (L): CB 39.774 39.774 42.263 -2.489 RESID 57 (L): H 8.117 8.117 8.736 -0.619 RESID 58 (A): N 120.467 120.467 118.773 1.694 RESID 58 (A): HA 4.075 4.075 4.213 -0.138 RESID 58 (A): CA 55.047 55.047 53.717 1.330 RESID 58 (A): CB 18.267 18.267 18.471 -0.204 RESID 58 (A): H 8.730 8.730 8.372 0.358 RESID 59 (E): N 119.907 119.907 117.744 2.163 RESID 59 (E): HA 3.935 3.935 4.182 -0.247 RESID 59 (E): CA 58.914 58.914 57.530 1.384 RESID 59 (E): CB 29.623 29.623 29.836 -0.213 RESID 59 (E): H 7.890 7.890 8.391 -0.501 RESID 60 (Y): N 116.582 116.582 118.622 -2.040 RESID 60 (Y): HA 4.554 4.554 4.505 0.049 RESID 60 (Y): CA 59.463 59.463 58.607 0.856 RESID 60 (Y): CB 40.288 40.288 39.436 0.852 RESID 60 (Y): H 7.448 7.448 7.560 -0.112 RESID 61 (G): N 109.141 109.141 108.398 0.743 RESID 61 (G): CA 46.380 46.380 44.984 1.396 RESID 61 (G): H 8.067 8.067 7.873 0.194 RESID 62 (I): N 120.506 120.506 121.580 -1.074 RESID 62 (I): HA 3.614 3.614 4.364 -0.750 RESID 62 (I): CA 61.392 61.392 61.151 0.241 RESID 62 (I): CB 36.445 36.445 38.903 -2.458 RESID 62 (I): H 7.416 7.416 7.593 -0.177 RESID 63 (T): N 117.984 117.984 119.421 -1.437 RESID 63 (T): HA 4.528 4.528 4.844 -0.316 RESID 63 (T): CA 58.942 58.942 59.325 -0.383 RESID 63 (T): CB 68.304 68.304 69.182 -0.878 RESID 63 (T): H 7.408 7.408 8.196 -0.788 RESID 64 (P): HA 4.237 4.237 4.278 -0.041 RESID 64 (P): CA 64.568 64.568 62.715 1.853 RESID 64 (P): CB 31.861 31.861 32.050 -0.189 RESID 65 (G): N 112.539 112.539 110.041 2.498 RESID 65 (G): CA 44.719 44.719 45.109 -0.390 RESID 65 (G): H 9.286 9.286 8.365 0.921 RESID 66 (S): N 116.523 116.523 116.193 0.330 RESID 66 (S): HA 4.535 4.535 4.757 -0.222 RESID 66 (S): CA 60.415 60.415 56.217 4.198 RESID 66 (S): CB 64.604 64.604 64.616 -0.012 RESID 66 (S): H 7.822 7.822 7.877 -0.055 RESID 67 (T): N 118.238 118.238 115.899 2.339 RESID 67 (T): HA 5.342 5.342 4.466 0.876 RESID 67 (T): CA 62.059 62.059 61.511 0.548 RESID 67 (T): CB 70.858 70.858 69.242 1.616 RESID 67 (T): H 8.715 8.715 8.294 0.421 RESID 68 (I): N 126.891 126.891 122.712 4.179 RESID 68 (I): HA 4.761 4.761 4.566 0.195 RESID 68 (I): CA 59.434 59.434 59.690 -0.256 RESID 68 (I): CB 40.783 40.783 39.861 0.922 RESID 68 (I): H 9.097 9.097 8.032 1.065 RESID 69 (T): N 120.333 120.333 117.010 3.323 RESID 69 (T): HA 4.566 4.566 4.776 -0.209 RESID 69 (T): CA 63.014 63.014 60.444 2.570 RESID 69 (T): CB 70.043 70.043 70.066 -0.023 RESID 69 (T): H 8.903 8.903 8.201 0.702 RESID 70 (L): N 126.490 126.490 121.811 4.679 RESID 70 (L): HA 4.984 4.984 5.424 -0.440 RESID 70 (L): CA 54.088 54.088 53.427 0.661 RESID 70 (L): CB 44.772 44.772 44.571 0.201 RESID 70 (L): H 8.191 8.191 7.866 0.325 RESID 71 (E): N 125.912 125.912 118.707 7.205 RESID 71 (E): HA 4.505 4.505 4.653 -0.148 RESID 71 (E): CA 54.828 54.828 54.674 0.154 RESID 71 (E): CB 33.391 33.391 33.983 -0.592 RESID 71 (E): H 9.089 9.089 8.351 0.738 RESID 72 (I): N 123.229 123.229 121.491 1.738 RESID 72 (I): HA 4.570 4.570 5.083 -0.513 RESID 72 (I): CA 59.629 59.629 59.873 -0.244 RESID 72 (I): CB 38.376 38.376 40.535 -2.159 RESID 72 (I): H 8.526 8.526 8.548 -0.022 RESID 73 (K): N 129.392 129.392 127.824 1.568 RESID 73 (K): HA 4.178 4.178 4.576 -0.398 RESID 73 (K): CA 56.564 56.564 55.398 1.167 RESID 73 (K): CB 33.320 33.320 33.914 -0.594 RESID 73 (K): H 8.837 8.837 8.207 0.630 RESID 74 (K): N 123.476 123.476 121.240 2.236 RESID 74 (K): HA 4.255 4.255 4.475 -0.220 RESID 74 (K): CA 56.000 56.000 55.833 0.168 RESID 74 (K): CB 33.223 33.223 33.733 -0.510 RESID 74 (K): H 8.266 8.266 8.377 -0.111 RESID 75 (K): N 124.450 124.450 120.759 3.691 RESID 75 (K): HA 4.245 4.245 4.528 -0.283 RESID 75 (K): CA 56.677 56.677 56.149 0.528 RESID 75 (K): CB 32.876 32.876 33.190 -0.314 RESID 75 (K): H 8.572 8.572 8.684 -0.112 RESID 76 (G): N 110.666 110.666 107.434 3.232 RESID 76 (G): CA 45.330 45.330 44.719 0.611 RESID 76 (G): H 8.549 8.549 7.672 0.877 RESID 77 (G): N 108.740 108.740 108.633 0.107 RESID 77 (G): CA 45.300 45.300 44.831 0.469 RESID 77 (G): H 8.332 8.332 8.078 0.254 RESID 78 (L): N 121.371 121.371 121.537 -0.166 RESID 78 (L): HA 4.263 4.263 4.780 -0.517 RESID 78 (L): CA 55.127 55.127 55.126 0.001 RESID 78 (L): CB 42.290 42.290 43.909 -1.619 RESID 78 (L): H 8.165 8.165 8.118 0.047 N HA C CA CB H RESID 3 (T): -2.290 0.035 ----- -0.984 1.400 0.292 RESID 4 (I): -0.202 -0.144 ----- 0.130 0.579 -0.247 RESID 5 (N): 0.120 -0.291 ----- 0.046 -0.037 0.392 RESID 6 (I): 0.487 0.587 ----- -1.070 1.228 0.692 RESID 7 (T): 0.564 -0.123 ----- 0.601 0.004 0.614 RESID 8 (L): 1.250 -0.159 ----- 1.413 -3.291 1.083 RESID 9 (P): ----- 0.003 ----- 0.551 0.245 ----- RESID 10 (D): -3.826 -0.155 ----- -1.384 -1.051 -0.495 RESID 11 (G): 1.704 ----- ----- 0.284 ----- 0.594 RESID 12 (K): 1.784 -0.282 ----- 1.185 -0.242 0.002 RESID 13 (T): 1.312 -0.441 ----- 1.513 0.376 0.059 RESID 14 (L): 5.865 -0.057 ----- -0.486 -0.515 0.938 RESID 15 (T): 4.796 -0.010 ----- 0.390 0.528 0.521 RESID 16 (L): -2.651 -0.077 ----- 0.367 -0.917 -0.195 RESID 17 (T): -0.730 -0.345 ----- 0.602 -0.403 0.321 RESID 18 (V): -5.006 -0.481 ----- -1.047 2.271 -0.246 RESID 19 (T): -1.754 -0.094 ----- -0.188 -1.313 -1.728 RESID 20 (P): ----- -0.131 ----- 0.827 -0.072 ----- RESID 21 (E): -2.796 -0.014 ----- 0.693 -0.819 -0.336 RESID 22 (F): 3.517 -0.224 ----- 0.304 -0.239 0.151 RESID 23 (T): 0.709 0.303 ----- -0.195 0.678 0.555 RESID 24 (V): 1.527 -0.305 ----- -0.059 -0.524 0.592 RESID 25 (K): 1.977 -0.077 ----- 0.241 0.591 0.425 RESID 26 (E): -2.140 -0.507 ----- -0.015 -0.183 0.214 RESID 27 (L): 2.063 -0.157 ----- 0.066 -0.168 -0.377 RESID 28 (A): 1.165 -0.260 ----- 0.802 -0.408 1.131 RESID 29 (E): -1.463 -0.206 ----- 0.960 0.024 0.483 RESID 30 (E): 1.510 0.108 ----- -0.276 -0.913 0.135 RESID 31 (I): -0.813 -0.548 ----- 2.854 0.238 1.051 RESID 32 (A): -1.622 -0.350 ----- 0.965 -0.847 0.760 RESID 33 (R): -0.564 0.013 ----- 0.369 0.160 0.161 RESID 34 (R): 0.029 -0.077 ----- -0.001 0.088 0.176 RESID 35 (L): -2.938 -0.048 ----- -0.541 0.403 0.740 RESID 36 (G): 2.986 ----- ----- 1.460 ----- 0.155 RESID 37 (L): 2.943 -0.315 ----- -0.262 1.640 0.269 RESID 38 (S): 2.710 0.113 ----- -1.046 0.568 0.368 RESID 39 (P): ----- -0.551 ----- 1.038 -0.466 ----- RESID 40 (E): -1.811 -0.020 ----- -0.280 -0.211 0.085 RESID 41 (D): 1.787 -0.078 ----- -0.723 -0.279 0.168 RESID 42 (I): -2.308 -0.543 ----- -0.377 0.153 -0.111 RESID 43 (K): 1.996 -0.162 ----- 0.078 -1.008 -0.081 RESID 44 (L): -0.857 0.767 ----- -2.073 2.142 -0.051 RESID 45 (T): -8.070 -0.150 ----- -1.618 2.010 0.333 RESID 46 (H): -2.981 -0.017 ----- 1.774 3.798 -0.515 RESID 47 (N): 2.818 -0.140 ----- -0.447 -0.287 -0.165 RESID 48 (G): -0.229 ----- ----- 0.316 ----- 0.160 RESID 49 (K): -0.440 0.025 ----- -0.420 -0.073 0.272 RESID 50 (T): 7.780 -0.863 ----- 2.748 -1.520 0.421 RESID 51 (L): 3.829 -0.221 ----- 0.363 -1.445 0.215 RESID 52 (D): 1.601 -0.099 ----- -1.120 0.769 0.785 RESID 53 (P): ----- -0.401 ----- -0.068 0.792 ----- RESID 54 (S): -3.950 0.030 ----- 0.063 0.769 0.153 RESID 55 (L): 2.442 0.083 ----- -3.667 0.782 0.338 RESID 56 (T): -1.442 0.354 ----- -0.573 1.419 0.275 RESID 57 (L): -2.004 -0.530 ----- 1.620 -2.489 -0.619 RESID 58 (A): 1.694 -0.138 ----- 1.330 -0.204 0.358 RESID 59 (E): 2.163 -0.247 ----- 1.384 -0.213 -0.501 RESID 60 (Y): -2.040 0.049 ----- 0.856 0.852 -0.112 RESID 61 (G): 0.743 ----- ----- 1.396 ----- 0.194 RESID 62 (I): -1.074 -0.750 ----- 0.241 -2.458 -0.177 RESID 63 (T): -1.437 -0.316 ----- -0.383 -0.878 -0.788 RESID 64 (P): ----- -0.041 ----- 1.853 -0.189 ----- RESID 65 (G): 2.498 ----- ----- -0.390 ----- 0.921 RESID 66 (S): 0.330 -0.222 ----- 4.198 -0.012 -0.055 RESID 67 (T): 2.339 0.876 ----- 0.548 1.616 0.421 RESID 68 (I): 4.179 0.195 ----- -0.256 0.922 1.065 RESID 69 (T): 3.323 -0.209 ----- 2.570 -0.023 0.702 RESID 70 (L): 4.679 -0.440 ----- 0.661 0.201 0.325 RESID 71 (E): 7.205 -0.148 ----- 0.154 -0.592 0.738 RESID 72 (I): 1.738 -0.513 ----- -0.244 -2.159 -0.022 RESID 73 (K): 1.568 -0.398 ----- 1.167 -0.594 0.630 RESID 74 (K): 2.236 -0.220 ----- 0.168 -0.510 -0.111 RESID 75 (K): 3.691 -0.283 ----- 0.528 -0.314 -0.112 RESID 76 (G): 3.232 ----- ----- 0.611 ----- 0.877 RESID 77 (G): 0.107 ----- ----- 0.469 ----- 0.254 RESID 78 (L): -0.166 -0.517 ----- 0.001 -1.619 0.047 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 72 Average Difference: -0.699 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 84 Average Difference: 0.088 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 77 Average Difference: -0.292 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 70 Average Difference: 0.051 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 72 Average Difference: -0.219 +/- 0.485 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.612 5.095 RESID 2 (D): HA 4.798 4.798 4.943 -0.145 RESID 2 (D): CA 54.249 54.249 54.478 -0.229 RESID 2 (D): CB 42.163 42.163 43.180 -1.017 RESID 2 (D): H 8.479 8.479 8.277 0.202 RESID 3 (T): N 109.876 109.876 113.245 -3.369 RESID 3 (T): HA 5.324 5.324 5.313 0.011 RESID 3 (T): CA 59.553 59.553 60.619 -1.066 RESID 3 (T): CB 72.235 72.235 70.455 1.780 RESID 3 (T): H 7.857 7.857 7.647 0.210 RESID 4 (I): N 115.792 115.792 116.115 -0.323 RESID 4 (I): HA 4.464 4.464 4.610 -0.146 RESID 4 (I): CA 59.314 59.314 59.474 -0.160 RESID 4 (I): CB 41.940 41.940 41.356 0.584 RESID 4 (I): H 8.665 8.665 8.801 -0.136 RESID 5 (N): N 119.913 119.913 119.128 0.785 RESID 5 (N): HA 5.438 5.438 5.891 -0.453 RESID 5 (N): CA 51.594 51.594 51.484 0.110 RESID 5 (N): CB 41.031 41.031 41.808 -0.777 RESID 5 (N): H 8.457 8.457 8.080 0.377 RESID 6 (I): N 122.674 122.674 122.191 0.483 RESID 6 (I): HA 5.035 5.035 4.577 0.458 RESID 6 (I): CA 57.857 57.857 60.909 -3.052 RESID 6 (I): CB 38.947 38.947 40.729 -1.782 RESID 6 (I): H 9.426 9.426 8.343 1.083 RESID 7 (T): N 124.398 124.398 123.560 0.838 RESID 7 (T): HA 4.512 4.512 4.707 -0.195 RESID 7 (T): CA 62.639 62.639 61.766 0.873 RESID 7 (T): CB 69.074 69.074 69.820 -0.747 RESID 7 (T): H 9.152 9.152 9.100 0.052 RESID 8 (L): N 127.909 127.909 126.356 1.553 RESID 8 (L): HA 4.601 4.601 4.716 -0.115 RESID 8 (L): CA 53.537 53.537 51.863 1.674 RESID 8 (L): CB 39.928 39.928 43.365 -3.437 RESID 8 (L): H 8.992 8.992 8.014 0.978 RESID 9 (P): HA 4.419 4.419 4.401 0.018 RESID 9 (P): CA 65.184 65.184 64.727 0.457 RESID 9 (P): CB 31.999 31.999 31.756 0.243 RESID 10 (D): N 113.521 113.521 117.235 -3.714 RESID 10 (D): HA 4.490 4.490 4.651 -0.161 RESID 10 (D): CA 53.129 53.129 54.488 -1.359 RESID 10 (D): CB 39.986 39.986 41.065 -1.079 RESID 10 (D): H 7.678 7.678 8.165 -0.487 RESID 11 (G): N 108.658 108.658 106.891 1.767 RESID 11 (G): CA 45.218 45.218 44.914 0.304 RESID 11 (G): H 8.376 8.376 7.680 0.696 RESID 12 (K): N 121.449 121.449 119.498 1.951 RESID 12 (K): HA 4.331 4.331 4.672 -0.341 RESID 12 (K): CA 56.660 56.660 55.276 1.385 RESID 12 (K): CB 33.199 33.199 33.635 -0.436 RESID 12 (K): H 7.766 7.766 7.784 -0.018 RESID 13 (T): N 113.928 113.928 112.963 0.965 RESID 13 (T): HA 5.193 5.193 5.605 -0.412 RESID 13 (T): CA 61.734 61.734 60.220 1.514 RESID 13 (T): CB 71.481 71.481 71.058 0.423 RESID 13 (T): H 8.248 8.248 8.234 0.014 RESID 14 (L): N 128.446 128.446 122.352 6.094 RESID 14 (L): HA 4.739 4.739 4.767 -0.028 RESID 14 (L): CA 53.403 53.403 54.009 -0.606 RESID 14 (L): CB 45.480 45.480 45.901 -0.421 RESID 14 (L): H 9.270 9.270 8.272 0.998 RESID 15 (T): N 123.048 123.048 118.416 4.632 RESID 15 (T): HA 5.191 5.191 5.308 -0.117 RESID 15 (T): CA 61.986 61.986 61.465 0.521 RESID 15 (T): CB 70.339 70.339 69.650 0.689 RESID 15 (T): H 8.759 8.759 8.229 0.530 RESID 16 (L): N 125.874 125.874 128.474 -2.600 RESID 16 (L): HA 4.770 4.770 4.835 -0.065 RESID 16 (L): CA 53.222 53.222 53.337 -0.114 RESID 16 (L): CB 45.322 45.322 46.561 -1.239 RESID 16 (L): H 8.551 8.551 8.641 -0.090 RESID 17 (T): N 117.080 117.080 118.414 -1.334 RESID 17 (T): HA 4.629 4.629 4.978 -0.349 RESID 17 (T): CA 61.950 61.950 62.102 -0.152 RESID 17 (T): CB 69.202 69.202 69.826 -0.624 RESID 17 (T): H 8.342 8.342 8.496 -0.154 RESID 18 (V): N 116.699 116.699 119.640 -2.941 RESID 18 (V): HA 3.910 3.910 4.625 -0.715 RESID 18 (V): CA 58.565 58.565 60.302 -1.737 RESID 18 (V): CB 35.910 35.910 34.527 1.383 RESID 18 (V): H 8.131 8.131 8.132 -0.001 RESID 19 (T): N 110.389 110.389 108.470 1.919 RESID 19 (T): HA 4.807 4.807 4.600 0.207 RESID 19 (T): CA 58.916 58.916 58.673 0.243 RESID 19 (T): CB 68.674 68.674 69.933 -1.259 RESID 19 (T): H 6.219 6.219 7.618 -1.399 RESID 20 (P): HA 4.382 4.382 3.830 0.552 RESID 20 (P): CA 65.110 65.110 64.533 0.577 RESID 20 (P): CB 31.996 31.996 31.942 0.054 RESID 21 (E): N 113.087 113.087 115.547 -2.460 RESID 21 (E): HA 4.350 4.350 4.295 0.055 RESID 21 (E): CA 56.513 56.513 55.571 0.943 RESID 21 (E): CB 29.153 29.153 29.481 -0.328 RESID 21 (E): H 7.960 7.960 8.007 -0.047 RESID 22 (F): N 123.828 123.828 117.694 6.134 RESID 22 (F): HA 4.518 4.518 4.844 -0.326 RESID 22 (F): CA 58.778 58.778 54.341 4.437 RESID 22 (F): CB 40.224 40.224 39.148 1.076 RESID 22 (F): H 7.724 7.724 7.711 0.013 RESID 23 (T): N 114.031 114.031 110.270 3.761 RESID 23 (T): HA 4.791 4.791 4.473 0.318 RESID 23 (T): CA 60.340 60.340 60.020 0.320 RESID 23 (T): CB 71.791 71.791 72.573 -0.782 RESID 23 (T): H 8.504 8.504 7.853 0.651 RESID 24 (V): N 122.541 122.541 120.631 1.910 RESID 24 (V): HA 3.427 3.427 3.669 -0.242 RESID 24 (V): CA 66.745 66.745 65.756 0.989 RESID 24 (V): CB 30.735 30.735 30.907 -0.171 RESID 24 (V): H 8.918 8.918 8.308 0.610 RESID 25 (K): N 121.079 121.079 119.736 1.343 RESID 25 (K): HA 3.912 3.912 3.967 -0.055 RESID 25 (K): CA 59.950 59.950 59.336 0.614 RESID 25 (K): CB 32.824 32.824 32.094 0.730 RESID 25 (K): H 8.622 8.622 8.173 0.449 RESID 26 (E): N 118.646 118.646 119.383 -0.737 RESID 26 (E): HA 3.859 3.859 4.338 -0.479 RESID 26 (E): CA 59.012 59.012 58.996 0.016 RESID 26 (E): CB 29.344 29.344 29.495 -0.151 RESID 26 (E): H 7.734 7.734 7.631 0.103 RESID 27 (L): N 122.155 122.155 120.127 2.028 RESID 27 (L): HA 4.136 4.136 4.198 -0.062 RESID 27 (L): CA 58.226 58.226 57.517 0.709 RESID 27 (L): CB 41.986 41.986 42.020 -0.034 RESID 27 (L): H 8.000 8.000 7.439 0.561 RESID 28 (A): N 121.362 121.362 120.527 0.835 RESID 28 (A): HA 3.837 3.837 4.082 -0.245 RESID 28 (A): CA 55.872 55.872 54.955 0.917 RESID 28 (A): CB 17.902 17.902 18.346 -0.444 RESID 28 (A): H 8.899 8.899 7.630 1.269 RESID 29 (E): N 116.582 116.582 117.660 -1.078 RESID 29 (E): HA 3.814 3.814 4.065 -0.251 RESID 29 (E): CA 59.849 59.849 58.702 1.147 RESID 29 (E): CB 29.185 29.185 29.287 -0.102 RESID 29 (E): H 8.437 8.437 7.922 0.515 RESID 30 (E): N 121.430 121.430 120.153 1.277 RESID 30 (E): HA 4.293 4.293 4.147 0.146 RESID 30 (E): CA 58.829 58.829 58.849 -0.020 RESID 30 (E): CB 28.720 28.720 29.897 -1.177 RESID 30 (E): H 7.877 7.877 7.739 0.138 RESID 31 (I): N 119.644 119.644 119.803 -0.159 RESID 31 (I): HA 3.289 3.289 3.910 -0.621 RESID 31 (I): CA 65.937 65.937 62.941 2.996 RESID 31 (I): CB 38.338 38.338 38.258 0.081 RESID 31 (I): H 8.438 8.438 7.457 0.981 RESID 32 (A): N 120.190 120.190 121.759 -1.569 RESID 32 (A): HA 3.637 3.637 4.154 -0.517 RESID 32 (A): CA 56.071 56.071 54.760 1.311 RESID 32 (A): CB 17.287 17.287 18.252 -0.965 RESID 32 (A): H 8.609 8.609 7.680 0.929 RESID 33 (R): N 116.846 116.846 117.738 -0.892 RESID 33 (R): HA 4.085 4.085 4.113 -0.028 RESID 33 (R): CA 59.367 59.367 58.772 0.595 RESID 33 (R): CB 30.575 30.575 30.362 0.213 RESID 33 (R): H 7.817 7.817 7.654 0.163 RESID 34 (R): N 118.212 118.212 117.657 0.555 RESID 34 (R): HA 4.078 4.078 4.240 -0.162 RESID 34 (R): CA 58.321 58.321 58.097 0.224 RESID 34 (R): CB 29.771 29.771 30.302 -0.531 RESID 34 (R): H 7.922 7.922 7.843 0.079 RESID 35 (L): N 115.523 115.523 118.142 -2.619 RESID 35 (L): HA 4.426 4.426 4.552 -0.126 RESID 35 (L): CA 54.601 54.601 55.011 -0.410 RESID 35 (L): CB 42.895 42.895 42.985 -0.090 RESID 35 (L): H 7.999 7.999 7.541 0.458 RESID 36 (G): N 110.277 110.277 107.872 2.405 RESID 36 (G): CA 46.906 46.906 45.380 1.526 RESID 36 (G): H 7.864 7.864 7.919 -0.055 RESID 37 (L): N 119.310 119.310 118.955 0.355 RESID 37 (L): HA 4.691 4.691 4.782 -0.091 RESID 37 (L): CA 52.642 52.642 53.058 -0.416 RESID 37 (L): CB 45.355 45.355 45.084 0.272 RESID 37 (L): H 8.025 8.025 8.041 -0.016 RESID 38 (S): N 115.906 115.906 116.160 -0.254 RESID 38 (S): HA 4.955 4.955 4.874 0.081 RESID 38 (S): CA 55.376 55.376 55.775 -0.399 RESID 38 (S): CB 63.732 63.732 63.549 0.183 RESID 38 (S): H 8.662 8.662 8.335 0.327 RESID 39 (P): HA 3.976 3.976 4.298 -0.322 RESID 39 (P): CA 65.434 65.434 64.534 0.900 RESID 39 (P): CB 31.527 31.527 32.030 -0.503 RESID 40 (E): N 115.609 115.609 115.036 0.573 RESID 40 (E): HA 4.115 4.115 4.165 -0.050 RESID 40 (E): CA 57.861 57.861 57.380 0.481 RESID 40 (E): CB 28.842 28.842 29.489 -0.647 RESID 40 (E): H 8.455 8.455 8.244 0.211 RESID 41 (D): N 118.239 118.239 117.293 0.946 RESID 41 (D): HA 4.711 4.711 4.704 0.007 RESID 41 (D): CA 54.862 54.862 56.030 -1.168 RESID 41 (D): CB 41.920 41.920 42.432 -0.512 RESID 41 (D): H 7.814 7.814 7.646 0.168 RESID 42 (I): N 116.579 116.579 119.184 -2.605 RESID 42 (I): HA 4.305 4.305 4.428 -0.123 RESID 42 (I): CA 60.232 60.232 61.242 -1.010 RESID 42 (I): CB 39.070 39.070 38.042 1.028 RESID 42 (I): H 7.069 7.069 7.274 -0.205 RESID 43 (K): N 128.374 128.374 128.126 0.248 RESID 43 (K): HA 4.489 4.489 4.675 -0.186 RESID 43 (K): CA 54.924 54.924 54.501 0.423 RESID 43 (K): CB 35.322 35.322 36.233 -0.912 RESID 43 (K): H 8.709 8.709 8.987 -0.278 RESID 44 (L): N 126.700 126.700 126.864 -0.164 RESID 44 (L): HA 5.368 5.368 4.519 0.849 RESID 44 (L): CA 52.839 52.839 54.630 -1.791 RESID 44 (L): CB 44.529 44.529 43.254 1.275 RESID 44 (L): H 8.929 8.929 8.724 0.205 RESID 45 (T): N 112.945 112.945 119.869 -6.924 RESID 45 (T): HA 5.282 5.282 5.003 0.279 RESID 45 (T): CA 59.240 59.240 61.262 -2.022 RESID 45 (T): CB 72.146 72.146 69.966 2.180 RESID 45 (T): H 8.846 8.846 8.183 0.663 RESID 46 (H): N 120.347 120.347 125.373 -5.026 RESID 46 (H): HA 4.956 4.956 4.774 0.182 RESID 46 (H): CA 55.757 55.757 55.426 0.331 RESID 46 (H): CB 34.673 34.673 32.617 2.056 RESID 46 (H): H 8.620 8.620 9.031 -0.411 RESID 47 (N): N 128.187 128.187 125.627 2.560 RESID 47 (N): HA 4.178 4.178 4.271 -0.093 RESID 47 (N): CA 53.481 53.481 53.821 -0.340 RESID 47 (N): CB 36.888 36.888 37.778 -0.890 RESID 47 (N): H 9.136 9.136 9.153 -0.017 RESID 48 (G): N 103.028 103.028 103.482 -0.454 RESID 48 (G): CA 45.279 45.279 45.074 0.205 RESID 48 (G): H 8.633 8.633 8.547 0.086 RESID 49 (K): N 121.730 121.730 122.500 -0.770 RESID 49 (K): HA 4.572 4.572 4.652 -0.080 RESID 49 (K): CA 54.677 54.677 55.114 -0.437 RESID 49 (K): CB 33.823 33.823 33.974 -0.151 RESID 49 (K): H 7.790 7.790 7.675 0.115 RESID 50 (T): N 121.190 121.190 114.483 6.707 RESID 50 (T): HA 4.254 4.254 4.950 -0.696 RESID 50 (T): CA 63.304 63.304 60.825 2.479 RESID 50 (T): CB 68.732 68.732 69.907 -1.175 RESID 50 (T): H 8.735 8.735 8.358 0.377 RESID 51 (L): N 127.406 127.406 123.458 3.948 RESID 51 (L): HA 3.973 3.973 4.083 -0.110 RESID 51 (L): CA 54.125 54.125 53.940 0.185 RESID 51 (L): CB 41.715 41.715 42.857 -1.142 RESID 51 (L): H 8.586 8.586 8.079 0.507 RESID 52 (D): N 126.711 126.711 124.764 1.947 RESID 52 (D): HA 4.840 4.840 4.915 -0.075 RESID 52 (D): CA 51.377 51.377 52.442 -1.065 RESID 52 (D): CB 43.019 43.019 42.361 0.658 RESID 52 (D): H 8.974 8.974 8.102 0.872 RESID 53 (P): HA 4.095 4.095 4.408 -0.313 RESID 53 (P): CA 64.240 64.240 64.485 -0.245 RESID 53 (P): CB 33.077 33.077 32.197 0.880 RESID 54 (S): N 110.024 110.024 112.795 -2.771 RESID 54 (S): HA 4.330 4.330 4.336 -0.006 RESID 54 (S): CA 59.971 59.971 59.763 0.208 RESID 54 (S): CB 63.881 63.881 63.202 0.679 RESID 54 (S): H 8.643 8.643 8.429 0.214 RESID 55 (L): N 123.514 123.514 119.553 3.961 RESID 55 (L): HA 4.645 4.645 4.592 0.053 RESID 55 (L): CA 50.579 50.579 54.122 -3.543 RESID 55 (L): CB 43.928 43.928 43.169 0.759 RESID 55 (L): H 7.722 7.722 7.380 0.342 RESID 56 (T): N 107.845 107.845 109.081 -1.236 RESID 56 (T): HA 4.921 4.921 4.522 0.399 RESID 56 (T): CA 60.266 60.266 60.741 -0.475 RESID 56 (T): CB 71.553 71.553 70.147 1.406 RESID 56 (T): H 8.335 8.335 8.040 0.295 RESID 57 (L): N 118.354 118.354 119.633 -1.279 RESID 57 (L): HA 3.992 3.992 4.422 -0.430 RESID 57 (L): CA 58.658 58.658 56.696 1.962 RESID 57 (L): CB 39.774 39.774 41.798 -2.024 RESID 57 (L): H 8.117 8.117 8.051 0.066 RESID 58 (A): N 120.467 120.467 119.501 0.966 RESID 58 (A): HA 4.075 4.075 4.369 -0.294 RESID 58 (A): CA 55.047 55.047 53.824 1.224 RESID 58 (A): CB 18.267 18.267 18.912 -0.645 RESID 58 (A): H 8.730 8.730 8.601 0.129 RESID 59 (E): N 119.907 119.907 117.533 2.374 RESID 59 (E): HA 3.935 3.935 4.251 -0.316 RESID 59 (E): CA 58.914 58.914 57.529 1.385 RESID 59 (E): CB 29.623 29.623 29.655 -0.032 RESID 59 (E): H 7.890 7.890 8.406 -0.516 RESID 60 (Y): N 116.582 116.582 118.849 -2.267 RESID 60 (Y): HA 4.554 4.554 4.546 0.008 RESID 60 (Y): CA 59.463 59.463 58.539 0.924 RESID 60 (Y): CB 40.288 40.288 39.566 0.722 RESID 60 (Y): H 7.448 7.448 7.545 -0.097 RESID 61 (G): N 109.141 109.141 108.444 0.697 RESID 61 (G): CA 46.380 46.380 44.813 1.567 RESID 61 (G): H 8.067 8.067 7.855 0.212 RESID 62 (I): N 120.506 120.506 122.758 -2.252 RESID 62 (I): HA 3.614 3.614 4.413 -0.799 RESID 62 (I): CA 61.392 61.392 60.793 0.599 RESID 62 (I): CB 36.445 36.445 38.908 -2.463 RESID 62 (I): H 7.416 7.416 7.672 -0.256 RESID 63 (T): N 117.984 117.984 119.456 -1.472 RESID 63 (T): HA 4.528 4.528 4.951 -0.423 RESID 63 (T): CA 58.942 58.942 58.360 0.582 RESID 63 (T): CB 68.304 68.304 68.978 -0.674 RESID 63 (T): H 7.408 7.408 8.528 -1.120 RESID 64 (P): HA 4.237 4.237 4.293 -0.056 RESID 64 (P): CA 64.568 64.568 63.539 1.029 RESID 64 (P): CB 31.861 31.861 31.852 0.009 RESID 65 (G): N 112.539 112.539 111.180 1.359 RESID 65 (G): CA 44.719 44.719 45.093 -0.374 RESID 65 (G): H 9.286 9.286 8.177 1.109 RESID 66 (S): N 116.523 116.523 114.908 1.615 RESID 66 (S): HA 4.535 4.535 4.894 -0.359 RESID 66 (S): CA 60.415 60.415 56.959 3.456 RESID 66 (S): CB 64.604 64.604 65.291 -0.687 RESID 66 (S): H 7.822 7.822 8.042 -0.220 RESID 67 (T): N 118.238 118.238 114.649 3.589 RESID 67 (T): HA 5.342 5.342 4.549 0.793 RESID 67 (T): CA 62.059 62.059 61.090 0.969 RESID 67 (T): CB 70.858 70.858 69.520 1.337 RESID 67 (T): H 8.715 8.715 8.303 0.412 RESID 68 (I): N 126.891 126.891 128.239 -1.348 RESID 68 (I): HA 4.761 4.761 4.518 0.243 RESID 68 (I): CA 59.434 59.434 60.574 -1.139 RESID 68 (I): CB 40.783 40.783 39.646 1.137 RESID 68 (I): H 9.097 9.097 8.128 0.969 RESID 69 (T): N 120.333 120.333 120.693 -0.360 RESID 69 (T): HA 4.566 4.566 4.791 -0.225 RESID 69 (T): CA 63.014 63.014 60.693 2.321 RESID 69 (T): CB 70.043 70.043 69.682 0.361 RESID 69 (T): H 8.903 8.903 8.678 0.225 RESID 70 (L): N 126.490 126.490 121.927 4.563 RESID 70 (L): HA 4.984 4.984 5.256 -0.272 RESID 70 (L): CA 54.088 54.088 53.292 0.796 RESID 70 (L): CB 44.772 44.772 44.693 0.079 RESID 70 (L): H 8.191 8.191 7.837 0.354 RESID 71 (E): N 125.912 125.912 119.833 6.079 RESID 71 (E): HA 4.505 4.505 4.736 -0.231 RESID 71 (E): CA 54.828 54.828 55.501 -0.673 RESID 71 (E): CB 33.391 33.391 33.873 -0.482 RESID 71 (E): H 9.089 9.089 8.726 0.363 RESID 72 (I): N 123.229 123.229 121.696 1.533 RESID 72 (I): HA 4.570 4.570 5.058 -0.488 RESID 72 (I): CA 59.629 59.629 59.902 -0.273 RESID 72 (I): CB 38.376 38.376 40.990 -2.614 RESID 72 (I): H 8.526 8.526 8.482 0.044 RESID 73 (K): N 129.392 129.392 126.148 3.244 RESID 73 (K): HA 4.178 4.178 4.657 -0.479 RESID 73 (K): CA 56.564 56.564 55.854 0.710 RESID 73 (K): CB 33.320 33.320 33.434 -0.114 RESID 73 (K): H 8.837 8.837 8.285 0.552 RESID 74 (K): N 123.476 123.476 122.459 1.017 RESID 74 (K): HA 4.255 4.255 4.409 -0.154 RESID 74 (K): CA 56.000 56.000 56.403 -0.403 RESID 74 (K): CB 33.223 33.223 34.327 -1.104 RESID 74 (K): H 8.266 8.266 8.508 -0.242 RESID 75 (K): N 124.450 124.450 121.165 3.285 RESID 75 (K): HA 4.245 4.245 4.545 -0.300 RESID 75 (K): CA 56.677 56.677 55.605 1.072 RESID 75 (K): CB 32.876 32.876 33.813 -0.937 RESID 75 (K): H 8.572 8.572 8.141 0.431 RESID 76 (G): N 110.666 110.666 108.444 2.222 RESID 76 (G): CA 45.330 45.330 45.616 -0.286 RESID 76 (G): H 8.549 8.549 8.420 0.129 RESID 77 (G): N 108.740 108.740 109.609 -0.869 RESID 77 (G): CA 45.300 45.300 44.773 0.527 RESID 77 (G): H 8.332 8.332 8.068 0.264 RESID 78 (L): N 121.371 121.371 120.724 0.647 RESID 78 (L): HA 4.263 4.263 4.768 -0.505 RESID 78 (L): CA 55.127 55.127 54.940 0.187 RESID 78 (L): CB 42.290 42.290 43.766 -1.476 RESID 78 (L): H 8.165 8.165 8.040 0.125 N HA C CA CB H RESID 3 (T): -3.369 0.011 ----- -1.066 1.780 0.210 RESID 4 (I): -0.323 -0.146 ----- -0.160 0.584 -0.136 RESID 5 (N): 0.785 -0.453 ----- 0.110 -0.777 0.377 RESID 6 (I): 0.483 0.458 ----- -3.052 -1.782 1.083 RESID 7 (T): 0.838 -0.195 ----- 0.873 -0.747 0.052 RESID 8 (L): 1.553 -0.115 ----- 1.674 -3.437 0.978 RESID 9 (P): ----- 0.018 ----- 0.457 0.243 ----- RESID 10 (D): -3.714 -0.161 ----- -1.359 -1.079 -0.487 RESID 11 (G): 1.767 ----- ----- 0.304 ----- 0.696 RESID 12 (K): 1.951 -0.341 ----- 1.385 -0.436 -0.018 RESID 13 (T): 0.965 -0.412 ----- 1.514 0.423 0.014 RESID 14 (L): 6.094 -0.028 ----- -0.606 -0.421 0.998 RESID 15 (T): 4.632 -0.117 ----- 0.521 0.689 0.530 RESID 16 (L): -2.600 -0.065 ----- -0.114 -1.239 -0.090 RESID 17 (T): -1.334 -0.349 ----- -0.152 -0.624 -0.154 RESID 18 (V): -2.941 -0.715 ----- -1.737 1.383 -0.001 RESID 19 (T): 1.919 0.207 ----- 0.243 -1.259 -1.399 RESID 20 (P): ----- 0.552 ----- 0.577 0.054 ----- RESID 21 (E): -2.460 0.055 ----- 0.943 -0.328 -0.047 RESID 22 (F): 6.134 -0.326 ----- 4.437 1.076 0.013 RESID 23 (T): 3.761 0.318 ----- 0.320 -0.782 0.651 RESID 24 (V): 1.910 -0.242 ----- 0.989 -0.171 0.610 RESID 25 (K): 1.343 -0.055 ----- 0.614 0.730 0.449 RESID 26 (E): -0.737 -0.479 ----- 0.016 -0.151 0.103 RESID 27 (L): 2.028 -0.062 ----- 0.709 -0.034 0.561 RESID 28 (A): 0.835 -0.245 ----- 0.917 -0.444 1.269 RESID 29 (E): -1.078 -0.251 ----- 1.147 -0.102 0.515 RESID 30 (E): 1.277 0.146 ----- -0.020 -1.177 0.138 RESID 31 (I): -0.159 -0.621 ----- 2.996 0.081 0.981 RESID 32 (A): -1.569 -0.517 ----- 1.311 -0.965 0.929 RESID 33 (R): -0.892 -0.028 ----- 0.595 0.213 0.163 RESID 34 (R): 0.555 -0.162 ----- 0.224 -0.531 0.079 RESID 35 (L): -2.619 -0.126 ----- -0.410 -0.090 0.458 RESID 36 (G): 2.405 ----- ----- 1.526 ----- -0.055 RESID 37 (L): 0.355 -0.091 ----- -0.416 0.272 -0.016 RESID 38 (S): -0.254 0.081 ----- -0.399 0.183 0.327 RESID 39 (P): ----- -0.322 ----- 0.900 -0.503 ----- RESID 40 (E): 0.573 -0.050 ----- 0.481 -0.647 0.211 RESID 41 (D): 0.946 0.007 ----- -1.168 -0.512 0.168 RESID 42 (I): -2.605 -0.123 ----- -1.010 1.028 -0.205 RESID 43 (K): 0.248 -0.186 ----- 0.423 -0.912 -0.278 RESID 44 (L): -0.164 0.849 ----- -1.791 1.275 0.205 RESID 45 (T): -6.924 0.279 ----- -2.022 2.180 0.663 RESID 46 (H): -5.026 0.182 ----- 0.331 2.056 -0.411 RESID 47 (N): 2.560 -0.093 ----- -0.340 -0.890 -0.017 RESID 48 (G): -0.454 ----- ----- 0.205 ----- 0.086 RESID 49 (K): -0.770 -0.080 ----- -0.437 -0.151 0.115 RESID 50 (T): 6.707 -0.696 ----- 2.479 -1.175 0.377 RESID 51 (L): 3.948 -0.110 ----- 0.185 -1.142 0.507 RESID 52 (D): 1.947 -0.075 ----- -1.065 0.658 0.872 RESID 53 (P): ----- -0.313 ----- -0.245 0.880 ----- RESID 54 (S): -2.771 -0.006 ----- 0.208 0.679 0.214 RESID 55 (L): 3.961 0.053 ----- -3.543 0.759 0.342 RESID 56 (T): -1.236 0.399 ----- -0.475 1.406 0.295 RESID 57 (L): -1.279 -0.430 ----- 1.962 -2.024 0.066 RESID 58 (A): 0.966 -0.294 ----- 1.224 -0.645 0.129 RESID 59 (E): 2.374 -0.316 ----- 1.385 -0.032 -0.516 RESID 60 (Y): -2.267 0.008 ----- 0.924 0.722 -0.097 RESID 61 (G): 0.697 ----- ----- 1.567 ----- 0.212 RESID 62 (I): -2.252 -0.799 ----- 0.599 -2.463 -0.256 RESID 63 (T): -1.472 -0.423 ----- 0.582 -0.674 -1.120 RESID 64 (P): ----- -0.056 ----- 1.029 0.009 ----- RESID 65 (G): 1.359 ----- ----- -0.374 ----- 1.109 RESID 66 (S): 1.615 -0.359 ----- 3.456 -0.687 -0.220 RESID 67 (T): 3.589 0.793 ----- 0.969 1.337 0.412 RESID 68 (I): -1.348 0.243 ----- -1.139 1.137 0.969 RESID 69 (T): -0.360 -0.225 ----- 2.321 0.361 0.225 RESID 70 (L): 4.563 -0.272 ----- 0.796 0.079 0.354 RESID 71 (E): 6.079 -0.231 ----- -0.673 -0.482 0.363 RESID 72 (I): 1.533 -0.488 ----- -0.273 -2.614 0.044 RESID 73 (K): 3.244 -0.479 ----- 0.710 -0.114 0.552 RESID 74 (K): 1.017 -0.154 ----- -0.403 -1.104 -0.242 RESID 75 (K): 3.285 -0.300 ----- 1.072 -0.937 0.431 RESID 76 (G): 2.222 ----- ----- -0.286 ----- 0.129 RESID 77 (G): -0.869 ----- ----- 0.527 ----- 0.264 RESID 78 (L): 0.647 -0.505 ----- 0.187 -1.476 0.125 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 72 Average Difference: -0.652 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 84 Average Difference: 0.078 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 77 Average Difference: -0.311 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 70 Average Difference: 0.207 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 72 Average Difference: -0.223 +/- 0.467 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.056 4.651 RESID 2 (D): HA 4.798 4.798 4.882 -0.084 RESID 2 (D): CA 54.249 54.249 54.645 -0.396 RESID 2 (D): CB 42.163 42.163 43.241 -1.078 RESID 2 (D): H 8.479 8.479 8.249 0.230 RESID 3 (T): N 109.876 109.876 113.193 -3.317 RESID 3 (T): HA 5.324 5.324 5.172 0.152 RESID 3 (T): CA 59.553 59.553 60.697 -1.144 RESID 3 (T): CB 72.235 72.235 70.431 1.804 RESID 3 (T): H 7.857 7.857 7.637 0.220 RESID 4 (I): N 115.792 115.792 115.997 -0.205 RESID 4 (I): HA 4.464 4.464 4.605 -0.141 RESID 4 (I): CA 59.314 59.314 59.465 -0.152 RESID 4 (I): CB 41.940 41.940 41.399 0.541 RESID 4 (I): H 8.665 8.665 8.436 0.229 RESID 5 (N): N 119.913 119.913 119.450 0.463 RESID 5 (N): HA 5.438 5.438 5.677 -0.239 RESID 5 (N): CA 51.594 51.594 51.749 -0.155 RESID 5 (N): CB 41.031 41.031 41.494 -0.463 RESID 5 (N): H 8.457 8.457 8.120 0.337 RESID 6 (I): N 122.674 122.674 125.811 -3.137 RESID 6 (I): HA 5.035 5.035 4.899 0.136 RESID 6 (I): CA 57.857 57.857 60.087 -2.230 RESID 6 (I): CB 38.947 38.947 39.323 -0.376 RESID 6 (I): H 9.426 9.426 8.741 0.685 RESID 7 (T): N 124.398 124.398 123.243 1.155 RESID 7 (T): HA 4.512 4.512 4.564 -0.052 RESID 7 (T): CA 62.639 62.639 62.114 0.525 RESID 7 (T): CB 69.074 69.074 69.519 -0.445 RESID 7 (T): H 9.152 9.152 9.018 0.134 RESID 8 (L): N 127.909 127.909 125.206 2.703 RESID 8 (L): HA 4.601 4.601 4.757 -0.156 RESID 8 (L): CA 53.537 53.537 51.802 1.735 RESID 8 (L): CB 39.928 39.928 43.505 -3.577 RESID 8 (L): H 8.992 8.992 7.973 1.019 RESID 9 (P): HA 4.419 4.419 4.372 0.047 RESID 9 (P): CA 65.184 65.184 64.825 0.359 RESID 9 (P): CB 31.999 31.999 31.442 0.557 RESID 10 (D): N 113.521 113.521 116.627 -3.106 RESID 10 (D): HA 4.490 4.490 4.618 -0.128 RESID 10 (D): CA 53.129 53.129 54.728 -1.599 RESID 10 (D): CB 39.986 39.986 41.518 -1.532 RESID 10 (D): H 7.678 7.678 8.255 -0.577 RESID 11 (G): N 108.658 108.658 107.944 0.714 RESID 11 (G): CA 45.218 45.218 44.952 0.266 RESID 11 (G): H 8.376 8.376 7.664 0.712 RESID 12 (K): N 121.449 121.449 120.367 1.082 RESID 12 (K): HA 4.331 4.331 4.558 -0.227 RESID 12 (K): CA 56.660 56.660 55.487 1.173 RESID 12 (K): CB 33.199 33.199 33.256 -0.057 RESID 12 (K): H 7.766 7.766 7.925 -0.159 RESID 13 (T): N 113.928 113.928 112.660 1.268 RESID 13 (T): HA 5.193 5.193 5.151 0.042 RESID 13 (T): CA 61.734 61.734 60.163 1.571 RESID 13 (T): CB 71.481 71.481 70.909 0.572 RESID 13 (T): H 8.248 8.248 8.218 0.030 RESID 14 (L): N 128.446 128.446 122.252 6.194 RESID 14 (L): HA 4.739 4.739 4.820 -0.081 RESID 14 (L): CA 53.403 53.403 53.874 -0.471 RESID 14 (L): CB 45.480 45.480 46.059 -0.579 RESID 14 (L): H 9.270 9.270 8.491 0.779 RESID 15 (T): N 123.048 123.048 118.471 4.577 RESID 15 (T): HA 5.191 5.191 5.287 -0.096 RESID 15 (T): CA 61.986 61.986 61.285 0.701 RESID 15 (T): CB 70.339 70.339 69.925 0.413 RESID 15 (T): H 8.759 8.759 8.268 0.491 RESID 16 (L): N 125.874 125.874 127.879 -2.005 RESID 16 (L): HA 4.770 4.770 4.795 -0.025 RESID 16 (L): CA 53.222 53.222 53.316 -0.095 RESID 16 (L): CB 45.322 45.322 46.665 -1.343 RESID 16 (L): H 8.551 8.551 8.145 0.406 RESID 17 (T): N 117.080 117.080 117.659 -0.579 RESID 17 (T): HA 4.629 4.629 4.770 -0.141 RESID 17 (T): CA 61.950 61.950 61.917 0.033 RESID 17 (T): CB 69.202 69.202 69.435 -0.233 RESID 17 (T): H 8.342 8.342 8.166 0.176 RESID 18 (V): N 116.699 116.699 122.408 -5.709 RESID 18 (V): HA 3.910 3.910 4.404 -0.494 RESID 18 (V): CA 58.565 58.565 60.895 -2.330 RESID 18 (V): CB 35.910 35.910 33.025 2.885 RESID 18 (V): H 8.131 8.131 7.963 0.168 RESID 19 (T): N 110.389 110.389 112.443 -2.054 RESID 19 (T): HA 4.807 4.807 4.844 -0.037 RESID 19 (T): CA 58.916 58.916 59.185 -0.269 RESID 19 (T): CB 68.674 68.674 69.927 -1.253 RESID 19 (T): H 6.219 6.219 7.879 -1.660 RESID 20 (P): HA 4.382 4.382 4.481 -0.099 RESID 20 (P): CA 65.110 65.110 64.061 1.049 RESID 20 (P): CB 31.996 31.996 32.200 -0.204 RESID 21 (E): N 113.087 113.087 115.957 -2.870 RESID 21 (E): HA 4.350 4.350 4.371 -0.021 RESID 21 (E): CA 56.513 56.513 55.752 0.761 RESID 21 (E): CB 29.153 29.153 29.975 -0.822 RESID 21 (E): H 7.960 7.960 8.289 -0.329 RESID 22 (F): N 123.828 123.828 119.987 3.841 RESID 22 (F): HA 4.518 4.518 4.656 -0.138 RESID 22 (F): CA 58.778 58.778 58.221 0.556 RESID 22 (F): CB 40.224 40.224 40.732 -0.508 RESID 22 (F): H 7.724 7.724 7.489 0.235 RESID 23 (T): N 114.031 114.031 113.118 0.913 RESID 23 (T): HA 4.791 4.791 4.518 0.273 RESID 23 (T): CA 60.340 60.340 60.217 0.123 RESID 23 (T): CB 71.791 71.791 71.075 0.716 RESID 23 (T): H 8.504 8.504 7.871 0.633 RESID 24 (V): N 122.541 122.541 120.239 2.302 RESID 24 (V): HA 3.427 3.427 3.806 -0.379 RESID 24 (V): CA 66.745 66.745 66.069 0.676 RESID 24 (V): CB 30.735 30.735 30.776 -0.041 RESID 24 (V): H 8.918 8.918 8.500 0.418 RESID 25 (K): N 121.079 121.079 119.589 1.490 RESID 25 (K): HA 3.912 3.912 4.013 -0.101 RESID 25 (K): CA 59.950 59.950 59.776 0.174 RESID 25 (K): CB 32.824 32.824 32.237 0.587 RESID 25 (K): H 8.622 8.622 8.160 0.462 RESID 26 (E): N 118.646 118.646 120.296 -1.650 RESID 26 (E): HA 3.859 3.859 4.043 -0.184 RESID 26 (E): CA 59.012 59.012 59.145 -0.133 RESID 26 (E): CB 29.344 29.344 29.462 -0.117 RESID 26 (E): H 7.734 7.734 7.522 0.212 RESID 27 (L): N 122.155 122.155 120.505 1.650 RESID 27 (L): HA 4.136 4.136 4.368 -0.232 RESID 27 (L): CA 58.226 58.226 58.141 0.085 RESID 27 (L): CB 41.986 41.986 42.259 -0.273 RESID 27 (L): H 8.000 8.000 8.485 -0.485 RESID 28 (A): N 121.362 121.362 120.239 1.123 RESID 28 (A): HA 3.837 3.837 4.133 -0.296 RESID 28 (A): CA 55.872 55.872 54.813 1.059 RESID 28 (A): CB 17.902 17.902 18.199 -0.297 RESID 28 (A): H 8.899 8.899 7.840 1.059 RESID 29 (E): N 116.582 116.582 118.442 -1.860 RESID 29 (E): HA 3.814 3.814 4.049 -0.235 RESID 29 (E): CA 59.849 59.849 59.196 0.653 RESID 29 (E): CB 29.185 29.185 29.578 -0.393 RESID 29 (E): H 8.437 8.437 7.917 0.520 RESID 30 (E): N 121.430 121.430 119.879 1.551 RESID 30 (E): HA 4.293 4.293 4.186 0.107 RESID 30 (E): CA 58.829 58.829 59.081 -0.252 RESID 30 (E): CB 28.720 28.720 29.893 -1.173 RESID 30 (E): H 7.877 7.877 7.642 0.235 RESID 31 (I): N 119.644 119.644 120.108 -0.464 RESID 31 (I): HA 3.289 3.289 3.831 -0.542 RESID 31 (I): CA 65.937 65.937 63.610 2.327 RESID 31 (I): CB 38.338 38.338 38.256 0.082 RESID 31 (I): H 8.438 8.438 7.513 0.925 RESID 32 (A): N 120.190 120.190 121.132 -0.942 RESID 32 (A): HA 3.637 3.637 4.201 -0.564 RESID 32 (A): CA 56.071 56.071 54.590 1.481 RESID 32 (A): CB 17.287 17.287 18.307 -1.020 RESID 32 (A): H 8.609 8.609 7.682 0.927 RESID 33 (R): N 116.846 116.846 118.460 -1.614 RESID 33 (R): HA 4.085 4.085 4.108 -0.023 RESID 33 (R): CA 59.367 59.367 58.907 0.460 RESID 33 (R): CB 30.575 30.575 30.378 0.197 RESID 33 (R): H 7.817 7.817 7.660 0.157 RESID 34 (R): N 118.212 118.212 117.519 0.693 RESID 34 (R): HA 4.078 4.078 4.262 -0.184 RESID 34 (R): CA 58.321 58.321 57.991 0.330 RESID 34 (R): CB 29.771 29.771 30.276 -0.505 RESID 34 (R): H 7.922 7.922 7.695 0.227 RESID 35 (L): N 115.523 115.523 118.457 -2.934 RESID 35 (L): HA 4.426 4.426 4.548 -0.122 RESID 35 (L): CA 54.601 54.601 55.051 -0.450 RESID 35 (L): CB 42.895 42.895 42.957 -0.062 RESID 35 (L): H 7.999 7.999 7.504 0.495 RESID 36 (G): N 110.277 110.277 107.522 2.755 RESID 36 (G): CA 46.906 46.906 45.290 1.616 RESID 36 (G): H 7.864 7.864 7.948 -0.084 RESID 37 (L): N 119.310 119.310 118.353 0.957 RESID 37 (L): HA 4.691 4.691 4.769 -0.078 RESID 37 (L): CA 52.642 52.642 52.914 -0.272 RESID 37 (L): CB 45.355 45.355 44.928 0.427 RESID 37 (L): H 8.025 8.025 8.094 -0.069 RESID 38 (S): N 115.906 115.906 115.352 0.554 RESID 38 (S): HA 4.955 4.955 4.912 0.043 RESID 38 (S): CA 55.376 55.376 55.766 -0.390 RESID 38 (S): CB 63.732 63.732 63.436 0.296 RESID 38 (S): H 8.662 8.662 8.259 0.403 RESID 39 (P): HA 3.976 3.976 4.484 -0.508 RESID 39 (P): CA 65.434 65.434 64.146 1.288 RESID 39 (P): CB 31.527 31.527 32.334 -0.807 RESID 40 (E): N 115.609 115.609 114.037 1.572 RESID 40 (E): HA 4.115 4.115 4.117 -0.002 RESID 40 (E): CA 57.861 57.861 57.836 0.025 RESID 40 (E): CB 28.842 28.842 28.788 0.054 RESID 40 (E): H 8.455 8.455 8.400 0.055 RESID 41 (D): N 118.239 118.239 118.630 -0.391 RESID 41 (D): HA 4.711 4.711 4.775 -0.064 RESID 41 (D): CA 54.862 54.862 56.263 -1.401 RESID 41 (D): CB 41.920 41.920 42.854 -0.934 RESID 41 (D): H 7.814 7.814 7.588 0.226 RESID 42 (I): N 116.579 116.579 119.875 -3.296 RESID 42 (I): HA 4.305 4.305 4.735 -0.430 RESID 42 (I): CA 60.232 60.232 61.076 -0.844 RESID 42 (I): CB 39.070 39.070 38.310 0.760 RESID 42 (I): H 7.069 7.069 7.272 -0.203 RESID 43 (K): N 128.374 128.374 127.960 0.414 RESID 43 (K): HA 4.489 4.489 4.683 -0.194 RESID 43 (K): CA 54.924 54.924 54.606 0.318 RESID 43 (K): CB 35.322 35.322 36.072 -0.750 RESID 43 (K): H 8.709 8.709 8.745 -0.036 RESID 44 (L): N 126.700 126.700 125.677 1.023 RESID 44 (L): HA 5.368 5.368 4.517 0.851 RESID 44 (L): CA 52.839 52.839 54.871 -2.032 RESID 44 (L): CB 44.529 44.529 43.193 1.336 RESID 44 (L): H 8.929 8.929 8.760 0.169 RESID 45 (T): N 112.945 112.945 119.567 -6.622 RESID 45 (T): HA 5.282 5.282 4.976 0.306 RESID 45 (T): CA 59.240 59.240 61.443 -2.203 RESID 45 (T): CB 72.146 72.146 70.380 1.766 RESID 45 (T): H 8.846 8.846 8.202 0.644 RESID 46 (H): N 120.347 120.347 124.815 -4.468 RESID 46 (H): HA 4.956 4.956 4.855 0.101 RESID 46 (H): CA 55.757 55.757 55.900 -0.143 RESID 46 (H): CB 34.673 34.673 33.283 1.390 RESID 46 (H): H 8.620 8.620 9.067 -0.447 RESID 47 (N): N 128.187 128.187 125.269 2.918 RESID 47 (N): HA 4.178 4.178 4.346 -0.168 RESID 47 (N): CA 53.481 53.481 53.929 -0.448 RESID 47 (N): CB 36.888 36.888 38.008 -1.119 RESID 47 (N): H 9.136 9.136 9.174 -0.038 RESID 48 (G): N 103.028 103.028 103.678 -0.650 RESID 48 (G): CA 45.279 45.279 45.133 0.146 RESID 48 (G): H 8.633 8.633 8.552 0.081 RESID 49 (K): N 121.730 121.730 122.160 -0.430 RESID 49 (K): HA 4.572 4.572 4.667 -0.095 RESID 49 (K): CA 54.677 54.677 55.158 -0.481 RESID 49 (K): CB 33.823 33.823 34.217 -0.394 RESID 49 (K): H 7.790 7.790 7.684 0.106 RESID 50 (T): N 121.190 121.190 113.412 7.778 RESID 50 (T): HA 4.254 4.254 5.044 -0.790 RESID 50 (T): CA 63.304 63.304 60.735 2.569 RESID 50 (T): CB 68.732 68.732 70.300 -1.568 RESID 50 (T): H 8.735 8.735 8.305 0.430 RESID 51 (L): N 127.406 127.406 122.567 4.839 RESID 51 (L): HA 3.973 3.973 4.207 -0.234 RESID 51 (L): CA 54.125 54.125 54.209 -0.084 RESID 51 (L): CB 41.715 41.715 43.309 -1.594 RESID 51 (L): H 8.586 8.586 8.003 0.583 RESID 52 (D): N 126.711 126.711 125.057 1.654 RESID 52 (D): HA 4.840 4.840 4.871 -0.031 RESID 52 (D): CA 51.377 51.377 51.898 -0.521 RESID 52 (D): CB 43.019 43.019 42.742 0.277 RESID 52 (D): H 8.974 8.974 8.185 0.789 RESID 53 (P): HA 4.095 4.095 4.412 -0.317 RESID 53 (P): CA 64.240 64.240 64.240 0.000 RESID 53 (P): CB 33.077 33.077 32.374 0.703 RESID 54 (S): N 110.024 110.024 114.025 -4.001 RESID 54 (S): HA 4.330 4.330 4.282 0.048 RESID 54 (S): CA 59.971 59.971 59.732 0.239 RESID 54 (S): CB 63.881 63.881 63.413 0.468 RESID 54 (S): H 8.643 8.643 7.937 0.706 RESID 55 (L): N 123.514 123.514 120.361 3.153 RESID 55 (L): HA 4.645 4.645 4.441 0.204 RESID 55 (L): CA 50.579 50.579 54.060 -3.481 RESID 55 (L): CB 43.928 43.928 43.505 0.423 RESID 55 (L): H 7.722 7.722 7.372 0.350 RESID 56 (T): N 107.845 107.845 109.681 -1.836 RESID 56 (T): HA 4.921 4.921 4.542 0.379 RESID 56 (T): CA 60.266 60.266 61.166 -0.900 RESID 56 (T): CB 71.553 71.553 71.079 0.474 RESID 56 (T): H 8.335 8.335 8.212 0.123 RESID 57 (L): N 118.354 118.354 120.558 -2.204 RESID 57 (L): HA 3.992 3.992 4.552 -0.560 RESID 57 (L): CA 58.658 58.658 57.120 1.538 RESID 57 (L): CB 39.774 39.774 42.330 -2.556 RESID 57 (L): H 8.117 8.117 8.726 -0.609 RESID 58 (A): N 120.467 120.467 118.618 1.849 RESID 58 (A): HA 4.075 4.075 4.216 -0.141 RESID 58 (A): CA 55.047 55.047 53.886 1.161 RESID 58 (A): CB 18.267 18.267 18.398 -0.132 RESID 58 (A): H 8.730 8.730 8.356 0.374 RESID 59 (E): N 119.907 119.907 117.959 1.948 RESID 59 (E): HA 3.935 3.935 4.182 -0.247 RESID 59 (E): CA 58.914 58.914 57.820 1.094 RESID 59 (E): CB 29.623 29.623 29.737 -0.114 RESID 59 (E): H 7.890 7.890 8.405 -0.515 RESID 60 (Y): N 116.582 116.582 118.285 -1.703 RESID 60 (Y): HA 4.554 4.554 4.427 0.127 RESID 60 (Y): CA 59.463 59.463 58.797 0.666 RESID 60 (Y): CB 40.288 40.288 39.117 1.171 RESID 60 (Y): H 7.448 7.448 7.686 -0.238 RESID 61 (G): N 109.141 109.141 107.877 1.264 RESID 61 (G): CA 46.380 46.380 44.991 1.389 RESID 61 (G): H 8.067 8.067 7.974 0.093 RESID 62 (I): N 120.506 120.506 122.112 -1.606 RESID 62 (I): HA 3.614 3.614 4.334 -0.720 RESID 62 (I): CA 61.392 61.392 60.804 0.588 RESID 62 (I): CB 36.445 36.445 38.422 -1.978 RESID 62 (I): H 7.416 7.416 7.626 -0.210 RESID 63 (T): N 117.984 117.984 118.715 -0.731 RESID 63 (T): HA 4.528 4.528 4.863 -0.335 RESID 63 (T): CA 58.942 58.942 59.101 -0.159 RESID 63 (T): CB 68.304 68.304 69.073 -0.769 RESID 63 (T): H 7.408 7.408 8.213 -0.805 RESID 64 (P): HA 4.237 4.237 4.392 -0.155 RESID 64 (P): CA 64.568 64.568 63.029 1.539 RESID 64 (P): CB 31.861 31.861 31.843 0.018 RESID 65 (G): N 112.539 112.539 110.831 1.708 RESID 65 (G): CA 44.719 44.719 44.997 -0.278 RESID 65 (G): H 9.286 9.286 8.364 0.922 RESID 66 (S): N 116.523 116.523 116.253 0.270 RESID 66 (S): HA 4.535 4.535 4.756 -0.221 RESID 66 (S): CA 60.415 60.415 56.441 3.974 RESID 66 (S): CB 64.604 64.604 64.864 -0.260 RESID 66 (S): H 7.822 7.822 7.890 -0.068 RESID 67 (T): N 118.238 118.238 115.710 2.528 RESID 67 (T): HA 5.342 5.342 4.426 0.916 RESID 67 (T): CA 62.059 62.059 61.734 0.325 RESID 67 (T): CB 70.858 70.858 68.836 2.022 RESID 67 (T): H 8.715 8.715 8.297 0.418 RESID 68 (I): N 126.891 126.891 127.292 -0.401 RESID 68 (I): HA 4.761 4.761 4.320 0.441 RESID 68 (I): CA 59.434 59.434 60.670 -1.236 RESID 68 (I): CB 40.783 40.783 39.744 1.039 RESID 68 (I): H 9.097 9.097 8.554 0.543 RESID 69 (T): N 120.333 120.333 119.803 0.530 RESID 69 (T): HA 4.566 4.566 5.003 -0.437 RESID 69 (T): CA 63.014 63.014 60.510 2.504 RESID 69 (T): CB 70.043 70.043 69.772 0.271 RESID 69 (T): H 8.903 8.903 8.136 0.767 RESID 70 (L): N 126.490 126.490 123.044 3.446 RESID 70 (L): HA 4.984 4.984 5.164 -0.180 RESID 70 (L): CA 54.088 54.088 53.090 0.998 RESID 70 (L): CB 44.772 44.772 43.882 0.890 RESID 70 (L): H 8.191 8.191 8.073 0.118 RESID 71 (E): N 125.912 125.912 119.341 6.571 RESID 71 (E): HA 4.505 4.505 4.697 -0.192 RESID 71 (E): CA 54.828 54.828 55.237 -0.409 RESID 71 (E): CB 33.391 33.391 33.782 -0.391 RESID 71 (E): H 9.089 9.089 8.445 0.644 RESID 72 (I): N 123.229 123.229 121.450 1.779 RESID 72 (I): HA 4.570 4.570 4.921 -0.351 RESID 72 (I): CA 59.629 59.629 59.726 -0.097 RESID 72 (I): CB 38.376 38.376 40.703 -2.327 RESID 72 (I): H 8.526 8.526 8.516 0.010 RESID 73 (K): N 129.392 129.392 124.527 4.865 RESID 73 (K): HA 4.178 4.178 4.469 -0.291 RESID 73 (K): CA 56.564 56.564 55.847 0.717 RESID 73 (K): CB 33.320 33.320 33.198 0.122 RESID 73 (K): H 8.837 8.837 8.494 0.343 RESID 74 (K): N 123.476 123.476 117.660 5.816 RESID 74 (K): HA 4.255 4.255 3.882 0.373 RESID 74 (K): CA 56.000 56.000 58.426 -2.426 RESID 74 (K): CB 33.223 33.223 31.813 1.410 RESID 74 (K): H 8.266 8.266 8.682 -0.416 RESID 75 (K): N 124.450 124.450 122.061 2.389 RESID 75 (K): HA 4.245 4.245 4.301 -0.056 RESID 75 (K): CA 56.677 56.677 56.362 0.315 RESID 75 (K): CB 32.876 32.876 32.831 0.045 RESID 75 (K): H 8.572 8.572 7.953 0.619 RESID 76 (G): N 110.666 110.666 111.321 -0.655 RESID 76 (G): CA 45.330 45.330 44.941 0.390 RESID 76 (G): H 8.549 8.549 8.634 -0.085 RESID 77 (G): N 108.740 108.740 108.164 0.576 RESID 77 (G): CA 45.300 45.300 45.341 -0.041 RESID 77 (G): H 8.332 8.332 8.018 0.314 RESID 78 (L): N 121.371 121.371 122.523 -1.152 RESID 78 (L): HA 4.263 4.263 4.754 -0.491 RESID 78 (L): CA 55.127 55.127 54.963 0.164 RESID 78 (L): CB 42.290 42.290 44.218 -1.928 RESID 78 (L): H 8.165 8.165 8.241 -0.076 N HA C CA CB H RESID 3 (T): -3.317 0.152 ----- -1.144 1.804 0.220 RESID 4 (I): -0.205 -0.141 ----- -0.152 0.541 0.229 RESID 5 (N): 0.463 -0.239 ----- -0.155 -0.463 0.337 RESID 6 (I): -3.137 0.136 ----- -2.230 -0.376 0.685 RESID 7 (T): 1.155 -0.052 ----- 0.525 -0.445 0.134 RESID 8 (L): 2.703 -0.156 ----- 1.735 -3.577 1.019 RESID 9 (P): ----- 0.047 ----- 0.359 0.557 ----- RESID 10 (D): -3.106 -0.128 ----- -1.599 -1.532 -0.577 RESID 11 (G): 0.714 ----- ----- 0.266 ----- 0.712 RESID 12 (K): 1.082 -0.227 ----- 1.173 -0.057 -0.159 RESID 13 (T): 1.268 0.042 ----- 1.571 0.572 0.030 RESID 14 (L): 6.194 -0.081 ----- -0.471 -0.579 0.779 RESID 15 (T): 4.577 -0.096 ----- 0.701 0.413 0.491 RESID 16 (L): -2.005 -0.025 ----- -0.095 -1.343 0.406 RESID 17 (T): -0.579 -0.141 ----- 0.033 -0.233 0.176 RESID 18 (V): -5.709 -0.494 ----- -2.330 2.885 0.168 RESID 19 (T): -2.054 -0.037 ----- -0.269 -1.253 -1.660 RESID 20 (P): ----- -0.099 ----- 1.049 -0.204 ----- RESID 21 (E): -2.870 -0.021 ----- 0.761 -0.822 -0.329 RESID 22 (F): 3.841 -0.138 ----- 0.556 -0.508 0.235 RESID 23 (T): 0.913 0.273 ----- 0.123 0.716 0.633 RESID 24 (V): 2.302 -0.379 ----- 0.676 -0.041 0.418 RESID 25 (K): 1.490 -0.101 ----- 0.174 0.587 0.462 RESID 26 (E): -1.650 -0.184 ----- -0.133 -0.117 0.212 RESID 27 (L): 1.650 -0.232 ----- 0.085 -0.273 -0.485 RESID 28 (A): 1.123 -0.296 ----- 1.059 -0.297 1.059 RESID 29 (E): -1.860 -0.235 ----- 0.653 -0.393 0.520 RESID 30 (E): 1.551 0.107 ----- -0.252 -1.173 0.235 RESID 31 (I): -0.464 -0.542 ----- 2.327 0.082 0.925 RESID 32 (A): -0.942 -0.564 ----- 1.481 -1.020 0.927 RESID 33 (R): -1.614 -0.023 ----- 0.460 0.197 0.157 RESID 34 (R): 0.693 -0.184 ----- 0.330 -0.505 0.227 RESID 35 (L): -2.934 -0.122 ----- -0.450 -0.062 0.495 RESID 36 (G): 2.755 ----- ----- 1.616 ----- -0.084 RESID 37 (L): 0.957 -0.078 ----- -0.272 0.427 -0.069 RESID 38 (S): 0.554 0.043 ----- -0.390 0.296 0.403 RESID 39 (P): ----- -0.508 ----- 1.288 -0.807 ----- RESID 40 (E): 1.572 -0.002 ----- 0.025 0.054 0.055 RESID 41 (D): -0.391 -0.064 ----- -1.401 -0.934 0.226 RESID 42 (I): -3.296 -0.430 ----- -0.844 0.760 -0.203 RESID 43 (K): 0.414 -0.194 ----- 0.318 -0.750 -0.036 RESID 44 (L): 1.023 0.851 ----- -2.032 1.336 0.169 RESID 45 (T): -6.622 0.306 ----- -2.203 1.766 0.644 RESID 46 (H): -4.468 0.101 ----- -0.143 1.390 -0.447 RESID 47 (N): 2.918 -0.168 ----- -0.448 -1.119 -0.038 RESID 48 (G): -0.650 ----- ----- 0.146 ----- 0.081 RESID 49 (K): -0.430 -0.095 ----- -0.481 -0.394 0.106 RESID 50 (T): 7.778 -0.790 ----- 2.569 -1.568 0.430 RESID 51 (L): 4.839 -0.234 ----- -0.084 -1.594 0.583 RESID 52 (D): 1.654 -0.031 ----- -0.521 0.277 0.789 RESID 53 (P): ----- -0.317 ----- 0.000 0.703 ----- RESID 54 (S): -4.001 0.048 ----- 0.239 0.468 0.706 RESID 55 (L): 3.153 0.204 ----- -3.481 0.423 0.350 RESID 56 (T): -1.836 0.379 ----- -0.900 0.474 0.123 RESID 57 (L): -2.204 -0.560 ----- 1.538 -2.556 -0.609 RESID 58 (A): 1.849 -0.141 ----- 1.161 -0.132 0.374 RESID 59 (E): 1.948 -0.247 ----- 1.094 -0.114 -0.515 RESID 60 (Y): -1.703 0.127 ----- 0.666 1.171 -0.238 RESID 61 (G): 1.264 ----- ----- 1.389 ----- 0.093 RESID 62 (I): -1.606 -0.720 ----- 0.588 -1.978 -0.210 RESID 63 (T): -0.731 -0.335 ----- -0.159 -0.769 -0.805 RESID 64 (P): ----- -0.155 ----- 1.539 0.018 ----- RESID 65 (G): 1.708 ----- ----- -0.278 ----- 0.922 RESID 66 (S): 0.270 -0.221 ----- 3.974 -0.260 -0.068 RESID 67 (T): 2.528 0.916 ----- 0.325 2.022 0.418 RESID 68 (I): -0.401 0.441 ----- -1.236 1.039 0.543 RESID 69 (T): 0.530 -0.437 ----- 2.504 0.271 0.767 RESID 70 (L): 3.446 -0.180 ----- 0.998 0.890 0.118 RESID 71 (E): 6.571 -0.192 ----- -0.409 -0.391 0.644 RESID 72 (I): 1.779 -0.351 ----- -0.097 -2.327 0.010 RESID 73 (K): 4.865 -0.291 ----- 0.717 0.122 0.343 RESID 74 (K): 5.816 0.373 ----- -2.426 1.410 -0.416 RESID 75 (K): 2.389 -0.056 ----- 0.315 0.045 0.619 RESID 76 (G): -0.655 ----- ----- 0.390 ----- -0.085 RESID 77 (G): 0.576 ----- ----- -0.041 ----- 0.314 RESID 78 (L): -1.152 -0.491 ----- 0.164 -1.928 -0.076 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 72 Average Difference: -0.513 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 84 Average Difference: 0.058 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 77 Average Difference: -0.158 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 70 Average Difference: 0.146 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 72 Average Difference: -0.206 +/- 0.468 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.002 4.705 RESID 2 (D): HA 4.798 4.798 4.884 -0.086 RESID 2 (D): CA 54.249 54.249 54.573 -0.324 RESID 2 (D): CB 42.163 42.163 43.263 -1.100 RESID 2 (D): H 8.479 8.479 8.251 0.228 RESID 3 (T): N 109.876 109.876 113.270 -3.394 RESID 3 (T): HA 5.324 5.324 5.233 0.091 RESID 3 (T): CA 59.553 59.553 60.711 -1.158 RESID 3 (T): CB 72.235 72.235 70.318 1.917 RESID 3 (T): H 7.857 7.857 7.633 0.224 RESID 4 (I): N 115.792 115.792 116.318 -0.526 RESID 4 (I): HA 4.464 4.464 4.603 -0.139 RESID 4 (I): CA 59.314 59.314 59.559 -0.244 RESID 4 (I): CB 41.940 41.940 41.439 0.501 RESID 4 (I): H 8.665 8.665 8.385 0.280 RESID 5 (N): N 119.913 119.913 119.584 0.329 RESID 5 (N): HA 5.438 5.438 5.524 -0.086 RESID 5 (N): CA 51.594 51.594 51.910 -0.316 RESID 5 (N): CB 41.031 41.031 41.370 -0.339 RESID 5 (N): H 8.457 8.457 8.298 0.159 RESID 6 (I): N 122.674 122.674 125.438 -2.764 RESID 6 (I): HA 5.035 5.035 4.379 0.656 RESID 6 (I): CA 57.857 57.857 60.477 -2.620 RESID 6 (I): CB 38.947 38.947 39.294 -0.347 RESID 6 (I): H 9.426 9.426 8.285 1.141 RESID 7 (T): N 124.398 124.398 124.015 0.383 RESID 7 (T): HA 4.512 4.512 4.865 -0.353 RESID 7 (T): CA 62.639 62.639 61.745 0.894 RESID 7 (T): CB 69.074 69.074 68.621 0.453 RESID 7 (T): H 9.152 9.152 8.094 1.058 RESID 8 (L): N 127.909 127.909 124.915 2.994 RESID 8 (L): HA 4.601 4.601 5.065 -0.464 RESID 8 (L): CA 53.537 53.537 51.847 1.690 RESID 8 (L): CB 39.928 39.928 40.974 -1.046 RESID 8 (L): H 8.992 8.992 7.757 1.235 RESID 9 (P): HA 4.419 4.419 4.241 0.178 RESID 9 (P): CA 65.184 65.184 65.843 -0.659 RESID 9 (P): CB 31.999 31.999 31.595 0.404 RESID 10 (D): N 113.521 113.521 116.124 -2.603 RESID 10 (D): HA 4.490 4.490 4.519 -0.029 RESID 10 (D): CA 53.129 53.129 54.326 -1.197 RESID 10 (D): CB 39.986 39.986 41.053 -1.067 RESID 10 (D): H 7.678 7.678 8.043 -0.365 RESID 11 (G): N 108.658 108.658 107.152 1.506 RESID 11 (G): CA 45.218 45.218 44.858 0.359 RESID 11 (G): H 8.376 8.376 7.790 0.586 RESID 12 (K): N 121.449 121.449 120.838 0.611 RESID 12 (K): HA 4.331 4.331 4.559 -0.228 RESID 12 (K): CA 56.660 56.660 55.875 0.785 RESID 12 (K): CB 33.199 33.199 33.343 -0.144 RESID 12 (K): H 7.766 7.766 8.000 -0.234 RESID 13 (T): N 113.928 113.928 111.683 2.245 RESID 13 (T): HA 5.193 5.193 5.449 -0.256 RESID 13 (T): CA 61.734 61.734 60.476 1.258 RESID 13 (T): CB 71.481 71.481 71.627 -0.146 RESID 13 (T): H 8.248 8.248 8.099 0.149 RESID 14 (L): N 128.446 128.446 122.503 5.943 RESID 14 (L): HA 4.739 4.739 4.715 0.024 RESID 14 (L): CA 53.403 53.403 54.606 -1.203 RESID 14 (L): CB 45.480 45.480 46.097 -0.617 RESID 14 (L): H 9.270 9.270 8.144 1.126 RESID 15 (T): N 123.048 123.048 117.833 5.215 RESID 15 (T): HA 5.191 5.191 5.241 -0.050 RESID 15 (T): CA 61.986 61.986 61.602 0.384 RESID 15 (T): CB 70.339 70.339 69.644 0.695 RESID 15 (T): H 8.759 8.759 8.280 0.479 RESID 16 (L): N 125.874 125.874 127.238 -1.364 RESID 16 (L): HA 4.770 4.770 4.748 0.022 RESID 16 (L): CA 53.222 53.222 53.661 -0.439 RESID 16 (L): CB 45.322 45.322 46.852 -1.530 RESID 16 (L): H 8.551 8.551 8.049 0.502 RESID 17 (T): N 117.080 117.080 118.544 -1.464 RESID 17 (T): HA 4.629 4.629 4.938 -0.309 RESID 17 (T): CA 61.950 61.950 61.619 0.331 RESID 17 (T): CB 69.202 69.202 69.527 -0.325 RESID 17 (T): H 8.342 8.342 8.258 0.084 RESID 18 (V): N 116.699 116.699 123.311 -6.612 RESID 18 (V): HA 3.910 3.910 4.426 -0.516 RESID 18 (V): CA 58.565 58.565 60.005 -1.440 RESID 18 (V): CB 35.910 35.910 33.214 2.696 RESID 18 (V): H 8.131 8.131 7.929 0.202 RESID 19 (T): N 110.389 110.389 112.707 -2.318 RESID 19 (T): HA 4.807 4.807 4.872 -0.065 RESID 19 (T): CA 58.916 58.916 58.780 0.136 RESID 19 (T): CB 68.674 68.674 70.024 -1.350 RESID 19 (T): H 6.219 6.219 7.818 -1.599 RESID 20 (P): HA 4.382 4.382 4.478 -0.096 RESID 20 (P): CA 65.110 65.110 64.187 0.923 RESID 20 (P): CB 31.996 31.996 31.974 0.022 RESID 21 (E): N 113.087 113.087 116.576 -3.489 RESID 21 (E): HA 4.350 4.350 4.373 -0.023 RESID 21 (E): CA 56.513 56.513 56.254 0.259 RESID 21 (E): CB 29.153 29.153 29.982 -0.829 RESID 21 (E): H 7.960 7.960 8.381 -0.421 RESID 22 (F): N 123.828 123.828 119.695 4.133 RESID 22 (F): HA 4.518 4.518 4.544 -0.026 RESID 22 (F): CA 58.778 58.778 58.721 0.057 RESID 22 (F): CB 40.224 40.224 40.110 0.114 RESID 22 (F): H 7.724 7.724 7.528 0.196 RESID 23 (T): N 114.031 114.031 113.633 0.398 RESID 23 (T): HA 4.791 4.791 4.471 0.320 RESID 23 (T): CA 60.340 60.340 60.455 -0.115 RESID 23 (T): CB 71.791 71.791 70.829 0.962 RESID 23 (T): H 8.504 8.504 7.810 0.694 RESID 24 (V): N 122.541 122.541 119.996 2.545 RESID 24 (V): HA 3.427 3.427 3.720 -0.293 RESID 24 (V): CA 66.745 66.745 66.672 0.073 RESID 24 (V): CB 30.735 30.735 31.325 -0.590 RESID 24 (V): H 8.918 8.918 8.298 0.620 RESID 25 (K): N 121.079 121.079 119.426 1.653 RESID 25 (K): HA 3.912 3.912 4.052 -0.140 RESID 25 (K): CA 59.950 59.950 59.553 0.397 RESID 25 (K): CB 32.824 32.824 32.133 0.691 RESID 25 (K): H 8.622 8.622 8.362 0.260 RESID 26 (E): N 118.646 118.646 120.692 -2.046 RESID 26 (E): HA 3.859 3.859 4.374 -0.515 RESID 26 (E): CA 59.012 59.012 59.005 0.007 RESID 26 (E): CB 29.344 29.344 29.502 -0.158 RESID 26 (E): H 7.734 7.734 7.511 0.223 RESID 27 (L): N 122.155 122.155 120.492 1.663 RESID 27 (L): HA 4.136 4.136 4.376 -0.240 RESID 27 (L): CA 58.226 58.226 57.996 0.230 RESID 27 (L): CB 41.986 41.986 42.192 -0.206 RESID 27 (L): H 8.000 8.000 8.481 -0.481 RESID 28 (A): N 121.362 121.362 120.424 0.938 RESID 28 (A): HA 3.837 3.837 4.078 -0.241 RESID 28 (A): CA 55.872 55.872 55.122 0.750 RESID 28 (A): CB 17.902 17.902 18.238 -0.336 RESID 28 (A): H 8.899 8.899 7.787 1.112 RESID 29 (E): N 116.582 116.582 118.113 -1.531 RESID 29 (E): HA 3.814 3.814 4.024 -0.210 RESID 29 (E): CA 59.849 59.849 58.907 0.942 RESID 29 (E): CB 29.185 29.185 29.086 0.099 RESID 29 (E): H 8.437 8.437 7.912 0.525 RESID 30 (E): N 121.430 121.430 120.121 1.309 RESID 30 (E): HA 4.293 4.293 4.138 0.155 RESID 30 (E): CA 58.829 58.829 59.033 -0.204 RESID 30 (E): CB 28.720 28.720 29.976 -1.256 RESID 30 (E): H 7.877 7.877 7.593 0.284 RESID 31 (I): N 119.644 119.644 119.590 0.054 RESID 31 (I): HA 3.289 3.289 3.846 -0.557 RESID 31 (I): CA 65.937 65.937 63.363 2.574 RESID 31 (I): CB 38.338 38.338 38.043 0.295 RESID 31 (I): H 8.438 8.438 7.450 0.988 RESID 32 (A): N 120.190 120.190 122.050 -1.860 RESID 32 (A): HA 3.637 3.637 4.043 -0.406 RESID 32 (A): CA 56.071 56.071 54.912 1.159 RESID 32 (A): CB 17.287 17.287 18.089 -0.802 RESID 32 (A): H 8.609 8.609 8.102 0.507 RESID 33 (R): N 116.846 116.846 116.774 0.072 RESID 33 (R): HA 4.085 4.085 4.090 -0.005 RESID 33 (R): CA 59.367 59.367 58.723 0.644 RESID 33 (R): CB 30.575 30.575 30.310 0.265 RESID 33 (R): H 7.817 7.817 7.658 0.159 RESID 34 (R): N 118.212 118.212 117.823 0.389 RESID 34 (R): HA 4.078 4.078 4.220 -0.142 RESID 34 (R): CA 58.321 58.321 58.233 0.088 RESID 34 (R): CB 29.771 29.771 30.240 -0.469 RESID 34 (R): H 7.922 7.922 7.672 0.250 RESID 35 (L): N 115.523 115.523 118.222 -2.699 RESID 35 (L): HA 4.426 4.426 4.467 -0.041 RESID 35 (L): CA 54.601 54.601 55.330 -0.729 RESID 35 (L): CB 42.895 42.895 42.725 0.170 RESID 35 (L): H 7.999 7.999 7.552 0.447 RESID 36 (G): N 110.277 110.277 107.606 2.671 RESID 36 (G): CA 46.906 46.906 45.552 1.354 RESID 36 (G): H 7.864 7.864 7.991 -0.127 RESID 37 (L): N 119.310 119.310 118.932 0.378 RESID 37 (L): HA 4.691 4.691 4.757 -0.066 RESID 37 (L): CA 52.642 52.642 53.062 -0.420 RESID 37 (L): CB 45.355 45.355 44.991 0.364 RESID 37 (L): H 8.025 8.025 7.709 0.316 RESID 38 (S): N 115.906 115.906 116.120 -0.214 RESID 38 (S): HA 4.955 4.955 4.883 0.072 RESID 38 (S): CA 55.376 55.376 55.825 -0.449 RESID 38 (S): CB 63.732 63.732 63.626 0.106 RESID 38 (S): H 8.662 8.662 8.344 0.318 RESID 39 (P): HA 3.976 3.976 4.266 -0.290 RESID 39 (P): CA 65.434 65.434 64.607 0.827 RESID 39 (P): CB 31.527 31.527 31.987 -0.460 RESID 40 (E): N 115.609 115.609 115.224 0.385 RESID 40 (E): HA 4.115 4.115 4.227 -0.112 RESID 40 (E): CA 57.861 57.861 57.190 0.671 RESID 40 (E): CB 28.842 28.842 29.433 -0.591 RESID 40 (E): H 8.455 8.455 8.435 0.020 RESID 41 (D): N 118.239 118.239 118.709 -0.470 RESID 41 (D): HA 4.711 4.711 4.760 -0.049 RESID 41 (D): CA 54.862 54.862 55.788 -0.926 RESID 41 (D): CB 41.920 41.920 42.864 -0.944 RESID 41 (D): H 7.814 7.814 7.895 -0.081 RESID 42 (I): N 116.579 116.579 119.720 -3.141 RESID 42 (I): HA 4.305 4.305 4.097 0.208 RESID 42 (I): CA 60.232 60.232 61.471 -1.239 RESID 42 (I): CB 39.070 39.070 38.318 0.752 RESID 42 (I): H 7.069 7.069 7.344 -0.275 RESID 43 (K): N 128.374 128.374 126.772 1.602 RESID 43 (K): HA 4.489 4.489 4.668 -0.179 RESID 43 (K): CA 54.924 54.924 54.922 0.002 RESID 43 (K): CB 35.322 35.322 36.461 -1.139 RESID 43 (K): H 8.709 8.709 8.064 0.645 RESID 44 (L): N 126.700 126.700 126.271 0.429 RESID 44 (L): HA 5.368 5.368 4.589 0.779 RESID 44 (L): CA 52.839 52.839 54.446 -1.607 RESID 44 (L): CB 44.529 44.529 43.341 1.188 RESID 44 (L): H 8.929 8.929 8.928 0.001 RESID 45 (T): N 112.945 112.945 119.667 -6.722 RESID 45 (T): HA 5.282 5.282 4.959 0.323 RESID 45 (T): CA 59.240 59.240 61.674 -2.434 RESID 45 (T): CB 72.146 72.146 70.017 2.129 RESID 45 (T): H 8.846 8.846 8.383 0.463 RESID 46 (H): N 120.347 120.347 125.487 -5.140 RESID 46 (H): HA 4.956 4.956 4.910 0.046 RESID 46 (H): CA 55.757 55.757 55.561 0.196 RESID 46 (H): CB 34.673 34.673 33.465 1.208 RESID 46 (H): H 8.620 8.620 9.090 -0.470 RESID 47 (N): N 128.187 128.187 124.732 3.455 RESID 47 (N): HA 4.178 4.178 4.272 -0.094 RESID 47 (N): CA 53.481 53.481 54.023 -0.542 RESID 47 (N): CB 36.888 36.888 37.318 -0.430 RESID 47 (N): H 9.136 9.136 8.834 0.302 RESID 48 (G): N 103.028 103.028 105.229 -2.201 RESID 48 (G): CA 45.279 45.279 44.817 0.462 RESID 48 (G): H 8.633 8.633 8.332 0.301 RESID 49 (K): N 121.730 121.730 121.962 -0.232 RESID 49 (K): HA 4.572 4.572 4.737 -0.165 RESID 49 (K): CA 54.677 54.677 55.034 -0.357 RESID 49 (K): CB 33.823 33.823 34.075 -0.252 RESID 49 (K): H 7.790 7.790 8.058 -0.268 RESID 50 (T): N 121.190 121.190 112.728 8.462 RESID 50 (T): HA 4.254 4.254 5.088 -0.834 RESID 50 (T): CA 63.304 63.304 60.482 2.822 RESID 50 (T): CB 68.732 68.732 70.466 -1.734 RESID 50 (T): H 8.735 8.735 8.227 0.508 RESID 51 (L): N 127.406 127.406 122.923 4.483 RESID 51 (L): HA 3.973 3.973 4.163 -0.190 RESID 51 (L): CA 54.125 54.125 54.264 -0.140 RESID 51 (L): CB 41.715 41.715 43.022 -1.307 RESID 51 (L): H 8.586 8.586 8.203 0.383 RESID 52 (D): N 126.711 126.711 124.882 1.829 RESID 52 (D): HA 4.840 4.840 4.971 -0.131 RESID 52 (D): CA 51.377 51.377 52.252 -0.875 RESID 52 (D): CB 43.019 43.019 42.525 0.494 RESID 52 (D): H 8.974 8.974 8.149 0.825 RESID 53 (P): HA 4.095 4.095 4.457 -0.362 RESID 53 (P): CA 64.240 64.240 64.425 -0.185 RESID 53 (P): CB 33.077 33.077 32.243 0.834 RESID 54 (S): N 110.024 110.024 112.833 -2.809 RESID 54 (S): HA 4.330 4.330 4.329 0.001 RESID 54 (S): CA 59.971 59.971 59.142 0.829 RESID 54 (S): CB 63.881 63.881 63.208 0.673 RESID 54 (S): H 8.643 8.643 8.378 0.265 RESID 55 (L): N 123.514 123.514 120.359 3.155 RESID 55 (L): HA 4.645 4.645 4.516 0.129 RESID 55 (L): CA 50.579 50.579 53.959 -3.381 RESID 55 (L): CB 43.928 43.928 43.779 0.149 RESID 55 (L): H 7.722 7.722 7.359 0.363 RESID 56 (T): N 107.845 107.845 109.661 -1.816 RESID 56 (T): HA 4.921 4.921 4.574 0.347 RESID 56 (T): CA 60.266 60.266 61.158 -0.892 RESID 56 (T): CB 71.553 71.553 70.709 0.844 RESID 56 (T): H 8.335 8.335 8.142 0.193 RESID 57 (L): N 118.354 118.354 120.454 -2.100 RESID 57 (L): HA 3.992 3.992 4.585 -0.593 RESID 57 (L): CA 58.658 58.658 56.853 1.805 RESID 57 (L): CB 39.774 39.774 42.312 -2.538 RESID 57 (L): H 8.117 8.117 8.804 -0.687 RESID 58 (A): N 120.467 120.467 118.515 1.952 RESID 58 (A): HA 4.075 4.075 4.221 -0.146 RESID 58 (A): CA 55.047 55.047 53.774 1.273 RESID 58 (A): CB 18.267 18.267 18.422 -0.155 RESID 58 (A): H 8.730 8.730 8.271 0.459 RESID 59 (E): N 119.907 119.907 118.112 1.795 RESID 59 (E): HA 3.935 3.935 4.184 -0.249 RESID 59 (E): CA 58.914 58.914 57.872 1.042 RESID 59 (E): CB 29.623 29.623 29.820 -0.197 RESID 59 (E): H 7.890 7.890 8.346 -0.456 RESID 60 (Y): N 116.582 116.582 118.916 -2.334 RESID 60 (Y): HA 4.554 4.554 4.438 0.116 RESID 60 (Y): CA 59.463 59.463 59.275 0.188 RESID 60 (Y): CB 40.288 40.288 39.425 0.863 RESID 60 (Y): H 7.448 7.448 7.613 -0.165 RESID 61 (G): N 109.141 109.141 107.246 1.895 RESID 61 (G): CA 46.380 46.380 44.878 1.502 RESID 61 (G): H 8.067 8.067 7.866 0.201 RESID 62 (I): N 120.506 120.506 121.571 -1.065 RESID 62 (I): HA 3.614 3.614 4.303 -0.689 RESID 62 (I): CA 61.392 61.392 60.991 0.401 RESID 62 (I): CB 36.445 36.445 38.884 -2.439 RESID 62 (I): H 7.416 7.416 7.555 -0.139 RESID 63 (T): N 117.984 117.984 119.002 -1.018 RESID 63 (T): HA 4.528 4.528 4.830 -0.302 RESID 63 (T): CA 58.942 58.942 59.224 -0.282 RESID 63 (T): CB 68.304 68.304 69.282 -0.978 RESID 63 (T): H 7.408 7.408 8.198 -0.790 RESID 64 (P): HA 4.237 4.237 4.359 -0.122 RESID 64 (P): CA 64.568 64.568 62.945 1.623 RESID 64 (P): CB 31.861 31.861 31.923 -0.062 RESID 65 (G): N 112.539 112.539 111.174 1.365 RESID 65 (G): CA 44.719 44.719 44.972 -0.253 RESID 65 (G): H 9.286 9.286 8.399 0.887 RESID 66 (S): N 116.523 116.523 116.776 -0.253 RESID 66 (S): HA 4.535 4.535 4.757 -0.222 RESID 66 (S): CA 60.415 60.415 57.105 3.311 RESID 66 (S): CB 64.604 64.604 65.021 -0.417 RESID 66 (S): H 7.822 7.822 7.894 -0.072 RESID 67 (T): N 118.238 118.238 115.775 2.463 RESID 67 (T): HA 5.342 5.342 4.467 0.875 RESID 67 (T): CA 62.059 62.059 61.904 0.154 RESID 67 (T): CB 70.858 70.858 69.128 1.730 RESID 67 (T): H 8.715 8.715 8.254 0.461 RESID 68 (I): N 126.891 126.891 126.815 0.076 RESID 68 (I): HA 4.761 4.761 4.452 0.309 RESID 68 (I): CA 59.434 59.434 60.299 -0.865 RESID 68 (I): CB 40.783 40.783 40.267 0.516 RESID 68 (I): H 9.097 9.097 8.085 1.012 RESID 69 (T): N 120.333 120.333 119.787 0.546 RESID 69 (T): HA 4.566 4.566 4.891 -0.325 RESID 69 (T): CA 63.014 63.014 61.518 1.496 RESID 69 (T): CB 70.043 70.043 69.733 0.310 RESID 69 (T): H 8.903 8.903 8.266 0.637 RESID 70 (L): N 126.490 126.490 128.666 -2.176 RESID 70 (L): HA 4.984 4.984 4.616 0.368 RESID 70 (L): CA 54.088 54.088 54.270 -0.182 RESID 70 (L): CB 44.772 44.772 44.078 0.694 RESID 70 (L): H 8.191 8.191 8.487 -0.296 RESID 71 (E): N 125.912 125.912 125.800 0.112 RESID 71 (E): HA 4.505 4.505 4.728 -0.223 RESID 71 (E): CA 54.828 54.828 55.228 -0.400 RESID 71 (E): CB 33.391 33.391 33.524 -0.133 RESID 71 (E): H 9.089 9.089 8.180 0.909 RESID 72 (I): N 123.229 123.229 123.443 -0.214 RESID 72 (I): HA 4.570 4.570 4.349 0.221 RESID 72 (I): CA 59.629 59.629 60.387 -0.758 RESID 72 (I): CB 38.376 38.376 39.484 -1.108 RESID 72 (I): H 8.526 8.526 8.517 0.009 RESID 73 (K): N 129.392 129.392 127.378 2.014 RESID 73 (K): HA 4.178 4.178 4.576 -0.398 RESID 73 (K): CA 56.564 56.564 55.592 0.972 RESID 73 (K): CB 33.320 33.320 33.709 -0.389 RESID 73 (K): H 8.837 8.837 8.160 0.677 RESID 74 (K): N 123.476 123.476 123.213 0.263 RESID 74 (K): HA 4.255 4.255 4.509 -0.254 RESID 74 (K): CA 56.000 56.000 55.799 0.201 RESID 74 (K): CB 33.223 33.223 33.951 -0.728 RESID 74 (K): H 8.266 8.266 8.420 -0.154 RESID 75 (K): N 124.450 124.450 122.481 1.969 RESID 75 (K): HA 4.245 4.245 4.603 -0.358 RESID 75 (K): CA 56.677 56.677 56.107 0.570 RESID 75 (K): CB 32.876 32.876 33.946 -1.070 RESID 75 (K): H 8.572 8.572 8.559 0.013 RESID 76 (G): N 110.666 110.666 109.406 1.260 RESID 76 (G): CA 45.330 45.330 45.400 -0.070 RESID 76 (G): H 8.549 8.549 8.566 -0.017 RESID 77 (G): N 108.740 108.740 108.653 0.087 RESID 77 (G): CA 45.300 45.300 45.116 0.184 RESID 77 (G): H 8.332 8.332 8.106 0.226 RESID 78 (L): N 121.371 121.371 124.957 -3.586 RESID 78 (L): HA 4.263 4.263 4.585 -0.322 RESID 78 (L): CA 55.127 55.127 54.618 0.509 RESID 78 (L): CB 42.290 42.290 42.748 -0.458 RESID 78 (L): H 8.165 8.165 8.183 -0.018 N HA C CA CB H RESID 3 (T): -3.394 0.091 ----- -1.158 1.917 0.224 RESID 4 (I): -0.526 -0.139 ----- -0.244 0.501 0.280 RESID 5 (N): 0.329 -0.086 ----- -0.316 -0.339 0.159 RESID 6 (I): -2.764 0.656 ----- -2.620 -0.347 1.141 RESID 7 (T): 0.383 -0.353 ----- 0.894 0.453 1.058 RESID 8 (L): 2.994 -0.464 ----- 1.690 -1.046 1.235 RESID 9 (P): ----- 0.178 ----- -0.659 0.404 ----- RESID 10 (D): -2.603 -0.029 ----- -1.197 -1.067 -0.365 RESID 11 (G): 1.506 ----- ----- 0.359 ----- 0.586 RESID 12 (K): 0.611 -0.228 ----- 0.785 -0.144 -0.234 RESID 13 (T): 2.245 -0.256 ----- 1.258 -0.146 0.149 RESID 14 (L): 5.943 0.024 ----- -1.203 -0.617 1.126 RESID 15 (T): 5.215 -0.050 ----- 0.384 0.695 0.479 RESID 16 (L): -1.364 0.022 ----- -0.439 -1.530 0.502 RESID 17 (T): -1.464 -0.309 ----- 0.331 -0.325 0.084 RESID 18 (V): -6.612 -0.516 ----- -1.440 2.696 0.202 RESID 19 (T): -2.318 -0.065 ----- 0.136 -1.350 -1.599 RESID 20 (P): ----- -0.096 ----- 0.923 0.022 ----- RESID 21 (E): -3.489 -0.023 ----- 0.259 -0.829 -0.421 RESID 22 (F): 4.133 -0.026 ----- 0.057 0.114 0.196 RESID 23 (T): 0.398 0.320 ----- -0.115 0.962 0.694 RESID 24 (V): 2.545 -0.293 ----- 0.073 -0.590 0.620 RESID 25 (K): 1.653 -0.140 ----- 0.397 0.691 0.260 RESID 26 (E): -2.046 -0.515 ----- 0.007 -0.158 0.223 RESID 27 (L): 1.663 -0.240 ----- 0.230 -0.206 -0.481 RESID 28 (A): 0.938 -0.241 ----- 0.750 -0.336 1.112 RESID 29 (E): -1.531 -0.210 ----- 0.942 0.099 0.525 RESID 30 (E): 1.309 0.155 ----- -0.204 -1.256 0.284 RESID 31 (I): 0.054 -0.557 ----- 2.574 0.295 0.988 RESID 32 (A): -1.860 -0.406 ----- 1.159 -0.802 0.507 RESID 33 (R): 0.072 -0.005 ----- 0.644 0.265 0.159 RESID 34 (R): 0.389 -0.142 ----- 0.088 -0.469 0.250 RESID 35 (L): -2.699 -0.041 ----- -0.729 0.170 0.447 RESID 36 (G): 2.671 ----- ----- 1.354 ----- -0.127 RESID 37 (L): 0.378 -0.066 ----- -0.420 0.364 0.316 RESID 38 (S): -0.214 0.072 ----- -0.449 0.106 0.318 RESID 39 (P): ----- -0.290 ----- 0.827 -0.460 ----- RESID 40 (E): 0.385 -0.112 ----- 0.671 -0.591 0.020 RESID 41 (D): -0.470 -0.049 ----- -0.926 -0.944 -0.081 RESID 42 (I): -3.141 0.208 ----- -1.239 0.752 -0.275 RESID 43 (K): 1.602 -0.179 ----- 0.002 -1.139 0.645 RESID 44 (L): 0.429 0.779 ----- -1.607 1.188 0.001 RESID 45 (T): -6.722 0.323 ----- -2.434 2.129 0.463 RESID 46 (H): -5.140 0.046 ----- 0.196 1.208 -0.470 RESID 47 (N): 3.455 -0.094 ----- -0.542 -0.430 0.302 RESID 48 (G): -2.201 ----- ----- 0.462 ----- 0.301 RESID 49 (K): -0.232 -0.165 ----- -0.357 -0.252 -0.268 RESID 50 (T): 8.462 -0.834 ----- 2.822 -1.734 0.508 RESID 51 (L): 4.483 -0.190 ----- -0.140 -1.307 0.383 RESID 52 (D): 1.829 -0.131 ----- -0.875 0.494 0.825 RESID 53 (P): ----- -0.362 ----- -0.185 0.834 ----- RESID 54 (S): -2.809 0.001 ----- 0.829 0.673 0.265 RESID 55 (L): 3.155 0.129 ----- -3.381 0.149 0.363 RESID 56 (T): -1.816 0.347 ----- -0.892 0.844 0.193 RESID 57 (L): -2.100 -0.593 ----- 1.805 -2.538 -0.687 RESID 58 (A): 1.952 -0.146 ----- 1.273 -0.155 0.459 RESID 59 (E): 1.795 -0.249 ----- 1.042 -0.197 -0.456 RESID 60 (Y): -2.334 0.116 ----- 0.188 0.863 -0.165 RESID 61 (G): 1.895 ----- ----- 1.502 ----- 0.201 RESID 62 (I): -1.065 -0.689 ----- 0.401 -2.439 -0.139 RESID 63 (T): -1.018 -0.302 ----- -0.282 -0.978 -0.790 RESID 64 (P): ----- -0.122 ----- 1.623 -0.062 ----- RESID 65 (G): 1.365 ----- ----- -0.253 ----- 0.887 RESID 66 (S): -0.253 -0.222 ----- 3.311 -0.417 -0.072 RESID 67 (T): 2.463 0.875 ----- 0.154 1.730 0.461 RESID 68 (I): 0.076 0.309 ----- -0.865 0.516 1.012 RESID 69 (T): 0.546 -0.325 ----- 1.496 0.310 0.637 RESID 70 (L): -2.176 0.368 ----- -0.182 0.694 -0.296 RESID 71 (E): 0.112 -0.223 ----- -0.400 -0.133 0.909 RESID 72 (I): -0.214 0.221 ----- -0.758 -1.108 0.009 RESID 73 (K): 2.014 -0.398 ----- 0.972 -0.389 0.677 RESID 74 (K): 0.263 -0.254 ----- 0.201 -0.728 -0.154 RESID 75 (K): 1.969 -0.358 ----- 0.570 -1.070 0.013 RESID 76 (G): 1.260 ----- ----- -0.070 ----- -0.017 RESID 77 (G): 0.087 ----- ----- 0.184 ----- 0.226 RESID 78 (L): -3.586 -0.322 ----- 0.509 -0.458 -0.018 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 72 Average Difference: -0.161 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 84 Average Difference: 0.053 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 77 Average Difference: -0.122 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 70 Average Difference: 0.115 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 72 Average Difference: -0.236 +/- 0.501 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 119.882 1.825 RESID 2 (D): HA 4.798 4.798 4.838 -0.040 RESID 2 (D): CA 54.249 54.249 54.199 0.050 RESID 2 (D): CB 42.163 42.163 43.064 -0.901 RESID 2 (D): H 8.479 8.479 8.587 -0.108 RESID 3 (T): N 109.876 109.876 112.223 -2.347 RESID 3 (T): HA 5.324 5.324 5.226 0.098 RESID 3 (T): CA 59.553 59.553 60.927 -1.374 RESID 3 (T): CB 72.235 72.235 70.459 1.776 RESID 3 (T): H 7.857 7.857 7.638 0.219 RESID 4 (I): N 115.792 115.792 116.453 -0.661 RESID 4 (I): HA 4.464 4.464 4.571 -0.107 RESID 4 (I): CA 59.314 59.314 59.410 -0.096 RESID 4 (I): CB 41.940 41.940 41.429 0.510 RESID 4 (I): H 8.665 8.665 8.782 -0.117 RESID 5 (N): N 119.913 119.913 119.303 0.610 RESID 5 (N): HA 5.438 5.438 5.798 -0.360 RESID 5 (N): CA 51.594 51.594 51.596 -0.002 RESID 5 (N): CB 41.031 41.031 41.332 -0.301 RESID 5 (N): H 8.457 8.457 8.067 0.390 RESID 6 (I): N 122.674 122.674 122.060 0.614 RESID 6 (I): HA 5.035 5.035 4.567 0.468 RESID 6 (I): CA 57.857 57.857 60.798 -2.942 RESID 6 (I): CB 38.947 38.947 40.878 -1.931 RESID 6 (I): H 9.426 9.426 8.510 0.916 RESID 7 (T): N 124.398 124.398 123.369 1.029 RESID 7 (T): HA 4.512 4.512 4.669 -0.157 RESID 7 (T): CA 62.639 62.639 62.004 0.635 RESID 7 (T): CB 69.074 69.074 69.500 -0.426 RESID 7 (T): H 9.152 9.152 9.047 0.105 RESID 8 (L): N 127.909 127.909 125.761 2.148 RESID 8 (L): HA 4.601 4.601 4.810 -0.209 RESID 8 (L): CA 53.537 53.537 51.904 1.633 RESID 8 (L): CB 39.928 39.928 43.311 -3.383 RESID 8 (L): H 8.992 8.992 8.051 0.941 RESID 9 (P): HA 4.419 4.419 4.396 0.023 RESID 9 (P): CA 65.184 65.184 64.467 0.717 RESID 9 (P): CB 31.999 31.999 31.572 0.427 RESID 10 (D): N 113.521 113.521 116.807 -3.286 RESID 10 (D): HA 4.490 4.490 4.600 -0.110 RESID 10 (D): CA 53.129 53.129 54.719 -1.590 RESID 10 (D): CB 39.986 39.986 41.348 -1.362 RESID 10 (D): H 7.678 7.678 8.224 -0.546 RESID 11 (G): N 108.658 108.658 107.967 0.691 RESID 11 (G): CA 45.218 45.218 44.973 0.245 RESID 11 (G): H 8.376 8.376 7.793 0.584 RESID 12 (K): N 121.449 121.449 119.988 1.461 RESID 12 (K): HA 4.331 4.331 4.645 -0.314 RESID 12 (K): CA 56.660 56.660 55.380 1.280 RESID 12 (K): CB 33.199 33.199 33.464 -0.265 RESID 12 (K): H 7.766 7.766 7.781 -0.015 RESID 13 (T): N 113.928 113.928 113.174 0.754 RESID 13 (T): HA 5.193 5.193 5.462 -0.269 RESID 13 (T): CA 61.734 61.734 60.223 1.511 RESID 13 (T): CB 71.481 71.481 70.791 0.690 RESID 13 (T): H 8.248 8.248 8.285 -0.037 RESID 14 (L): N 128.446 128.446 122.000 6.446 RESID 14 (L): HA 4.739 4.739 4.713 0.026 RESID 14 (L): CA 53.403 53.403 54.035 -0.632 RESID 14 (L): CB 45.480 45.480 45.803 -0.323 RESID 14 (L): H 9.270 9.270 8.402 0.868 RESID 15 (T): N 123.048 123.048 118.444 4.604 RESID 15 (T): HA 5.191 5.191 5.175 0.016 RESID 15 (T): CA 61.986 61.986 61.574 0.412 RESID 15 (T): CB 70.339 70.339 69.706 0.633 RESID 15 (T): H 8.759 8.759 8.227 0.532 RESID 16 (L): N 125.874 125.874 127.336 -1.462 RESID 16 (L): HA 4.770 4.770 4.766 0.004 RESID 16 (L): CA 53.222 53.222 53.739 -0.517 RESID 16 (L): CB 45.322 45.322 46.462 -1.140 RESID 16 (L): H 8.551 8.551 8.889 -0.338 RESID 17 (T): N 117.080 117.080 120.072 -2.992 RESID 17 (T): HA 4.629 4.629 4.988 -0.359 RESID 17 (T): CA 61.950 61.950 61.448 0.502 RESID 17 (T): CB 69.202 69.202 69.340 -0.138 RESID 17 (T): H 8.342 8.342 8.281 0.061 RESID 18 (V): N 116.699 116.699 122.318 -5.619 RESID 18 (V): HA 3.910 3.910 4.106 -0.196 RESID 18 (V): CA 58.565 58.565 58.887 -0.322 RESID 18 (V): CB 35.910 35.910 34.082 1.828 RESID 18 (V): H 8.131 8.131 7.928 0.203 RESID 19 (T): N 110.389 110.389 106.935 3.454 RESID 19 (T): HA 4.807 4.807 4.894 -0.087 RESID 19 (T): CA 58.916 58.916 58.308 0.608 RESID 19 (T): CB 68.674 68.674 70.439 -1.764 RESID 19 (T): H 6.219 6.219 7.590 -1.371 RESID 20 (P): HA 4.382 4.382 4.299 0.083 RESID 20 (P): CA 65.110 65.110 64.844 0.266 RESID 20 (P): CB 31.996 31.996 32.220 -0.224 RESID 21 (E): N 113.087 113.087 116.256 -3.169 RESID 21 (E): HA 4.350 4.350 4.300 0.050 RESID 21 (E): CA 56.513 56.513 55.953 0.560 RESID 21 (E): CB 29.153 29.153 29.701 -0.548 RESID 21 (E): H 7.960 7.960 8.317 -0.357 RESID 22 (F): N 123.828 123.828 120.141 3.687 RESID 22 (F): HA 4.518 4.518 4.595 -0.077 RESID 22 (F): CA 58.778 58.778 58.392 0.386 RESID 22 (F): CB 40.224 40.224 40.287 -0.063 RESID 22 (F): H 7.724 7.724 7.879 -0.155 RESID 23 (T): N 114.031 114.031 113.501 0.530 RESID 23 (T): HA 4.791 4.791 4.424 0.367 RESID 23 (T): CA 60.340 60.340 60.752 -0.412 RESID 23 (T): CB 71.791 71.791 70.845 0.946 RESID 23 (T): H 8.504 8.504 7.938 0.566 RESID 24 (V): N 122.541 122.541 120.942 1.599 RESID 24 (V): HA 3.427 3.427 3.773 -0.346 RESID 24 (V): CA 66.745 66.745 66.964 -0.219 RESID 24 (V): CB 30.735 30.735 31.266 -0.531 RESID 24 (V): H 8.918 8.918 8.302 0.616 RESID 25 (K): N 121.079 121.079 118.952 2.127 RESID 25 (K): HA 3.912 3.912 3.983 -0.071 RESID 25 (K): CA 59.950 59.950 59.686 0.264 RESID 25 (K): CB 32.824 32.824 32.245 0.580 RESID 25 (K): H 8.622 8.622 8.276 0.346 RESID 26 (E): N 118.646 118.646 120.822 -2.176 RESID 26 (E): HA 3.859 3.859 4.409 -0.550 RESID 26 (E): CA 59.012 59.012 59.079 -0.067 RESID 26 (E): CB 29.344 29.344 29.609 -0.265 RESID 26 (E): H 7.734 7.734 7.497 0.237 RESID 27 (L): N 122.155 122.155 120.688 1.467 RESID 27 (L): HA 4.136 4.136 4.298 -0.162 RESID 27 (L): CA 58.226 58.226 57.802 0.424 RESID 27 (L): CB 41.986 41.986 42.256 -0.270 RESID 27 (L): H 8.000 8.000 8.386 -0.386 RESID 28 (A): N 121.362 121.362 120.270 1.092 RESID 28 (A): HA 3.837 3.837 4.080 -0.243 RESID 28 (A): CA 55.872 55.872 55.049 0.823 RESID 28 (A): CB 17.902 17.902 18.256 -0.354 RESID 28 (A): H 8.899 8.899 7.831 1.068 RESID 29 (E): N 116.582 116.582 118.086 -1.504 RESID 29 (E): HA 3.814 3.814 4.051 -0.237 RESID 29 (E): CA 59.849 59.849 58.850 0.999 RESID 29 (E): CB 29.185 29.185 29.157 0.028 RESID 29 (E): H 8.437 8.437 7.929 0.508 RESID 30 (E): N 121.430 121.430 120.356 1.074 RESID 30 (E): HA 4.293 4.293 4.170 0.123 RESID 30 (E): CA 58.829 58.829 59.012 -0.183 RESID 30 (E): CB 28.720 28.720 29.945 -1.225 RESID 30 (E): H 7.877 7.877 7.719 0.158 RESID 31 (I): N 119.644 119.644 120.160 -0.516 RESID 31 (I): HA 3.289 3.289 3.874 -0.585 RESID 31 (I): CA 65.937 65.937 63.243 2.694 RESID 31 (I): CB 38.338 38.338 38.145 0.193 RESID 31 (I): H 8.438 8.438 7.502 0.936 RESID 32 (A): N 120.190 120.190 121.781 -1.591 RESID 32 (A): HA 3.637 3.637 4.118 -0.481 RESID 32 (A): CA 56.071 56.071 54.842 1.229 RESID 32 (A): CB 17.287 17.287 18.168 -0.881 RESID 32 (A): H 8.609 8.609 7.901 0.708 RESID 33 (R): N 116.846 116.846 117.848 -1.002 RESID 33 (R): HA 4.085 4.085 4.076 0.009 RESID 33 (R): CA 59.367 59.367 59.042 0.325 RESID 33 (R): CB 30.575 30.575 30.440 0.135 RESID 33 (R): H 7.817 7.817 7.651 0.166 RESID 34 (R): N 118.212 118.212 117.926 0.286 RESID 34 (R): HA 4.078 4.078 4.166 -0.088 RESID 34 (R): CA 58.321 58.321 58.300 0.021 RESID 34 (R): CB 29.771 29.771 29.847 -0.076 RESID 34 (R): H 7.922 7.922 7.901 0.021 RESID 35 (L): N 115.523 115.523 118.070 -2.547 RESID 35 (L): HA 4.426 4.426 4.471 -0.045 RESID 35 (L): CA 54.601 54.601 55.333 -0.732 RESID 35 (L): CB 42.895 42.895 42.827 0.068 RESID 35 (L): H 7.999 7.999 7.571 0.428 RESID 36 (G): N 110.277 110.277 107.587 2.690 RESID 36 (G): CA 46.906 46.906 45.350 1.556 RESID 36 (G): H 7.864 7.864 7.917 -0.053 RESID 37 (L): N 119.310 119.310 119.303 0.007 RESID 37 (L): HA 4.691 4.691 4.763 -0.072 RESID 37 (L): CA 52.642 52.642 53.211 -0.569 RESID 37 (L): CB 45.355 45.355 45.032 0.323 RESID 37 (L): H 8.025 8.025 8.124 -0.099 RESID 38 (S): N 115.906 115.906 113.684 2.222 RESID 38 (S): HA 4.955 4.955 4.962 -0.007 RESID 38 (S): CA 55.376 55.376 55.527 -0.151 RESID 38 (S): CB 63.732 63.732 64.103 -0.371 RESID 38 (S): H 8.662 8.662 8.202 0.460 RESID 39 (P): HA 3.976 3.976 4.443 -0.467 RESID 39 (P): CA 65.434 65.434 64.416 1.018 RESID 39 (P): CB 31.527 31.527 32.004 -0.477 RESID 40 (E): N 115.609 115.609 116.026 -0.417 RESID 40 (E): HA 4.115 4.115 4.186 -0.071 RESID 40 (E): CA 57.861 57.861 57.592 0.269 RESID 40 (E): CB 28.842 28.842 29.331 -0.489 RESID 40 (E): H 8.455 8.455 8.584 -0.129 RESID 41 (D): N 118.239 118.239 119.073 -0.834 RESID 41 (D): HA 4.711 4.711 4.681 0.030 RESID 41 (D): CA 54.862 54.862 56.110 -1.248 RESID 41 (D): CB 41.920 41.920 42.391 -0.471 RESID 41 (D): H 7.814 7.814 7.615 0.199 RESID 42 (I): N 116.579 116.579 119.492 -2.913 RESID 42 (I): HA 4.305 4.305 4.662 -0.357 RESID 42 (I): CA 60.232 60.232 60.970 -0.738 RESID 42 (I): CB 39.070 39.070 38.107 0.963 RESID 42 (I): H 7.069 7.069 7.251 -0.182 RESID 43 (K): N 128.374 128.374 128.251 0.123 RESID 43 (K): HA 4.489 4.489 4.661 -0.172 RESID 43 (K): CA 54.924 54.924 54.630 0.294 RESID 43 (K): CB 35.322 35.322 35.640 -0.318 RESID 43 (K): H 8.709 8.709 8.728 -0.019 RESID 44 (L): N 126.700 126.700 127.050 -0.350 RESID 44 (L): HA 5.368 5.368 4.549 0.819 RESID 44 (L): CA 52.839 52.839 54.727 -1.887 RESID 44 (L): CB 44.529 44.529 43.192 1.337 RESID 44 (L): H 8.929 8.929 8.738 0.191 RESID 45 (T): N 112.945 112.945 119.102 -6.157 RESID 45 (T): HA 5.282 5.282 5.173 0.109 RESID 45 (T): CA 59.240 59.240 60.992 -1.752 RESID 45 (T): CB 72.146 72.146 70.472 1.674 RESID 45 (T): H 8.846 8.846 8.210 0.636 RESID 46 (H): N 120.347 120.347 124.324 -3.977 RESID 46 (H): HA 4.956 4.956 4.909 0.047 RESID 46 (H): CA 55.757 55.757 55.910 -0.153 RESID 46 (H): CB 34.673 34.673 33.310 1.363 RESID 46 (H): H 8.620 8.620 8.925 -0.305 RESID 47 (N): N 128.187 128.187 125.411 2.776 RESID 47 (N): HA 4.178 4.178 4.335 -0.157 RESID 47 (N): CA 53.481 53.481 53.373 0.108 RESID 47 (N): CB 36.888 36.888 36.700 0.188 RESID 47 (N): H 9.136 9.136 9.029 0.107 RESID 48 (G): N 103.028 103.028 104.106 -1.078 RESID 48 (G): CA 45.279 45.279 44.952 0.327 RESID 48 (G): H 8.633 8.633 8.588 0.045 RESID 49 (K): N 121.730 121.730 120.662 1.068 RESID 49 (K): HA 4.572 4.572 4.694 -0.122 RESID 49 (K): CA 54.677 54.677 54.765 -0.088 RESID 49 (K): CB 33.823 33.823 35.682 -1.859 RESID 49 (K): H 7.790 7.790 7.819 -0.029 RESID 50 (T): N 121.190 121.190 115.019 6.171 RESID 50 (T): HA 4.254 4.254 5.066 -0.812 RESID 50 (T): CA 63.304 63.304 60.897 2.407 RESID 50 (T): CB 68.732 68.732 69.808 -1.076 RESID 50 (T): H 8.735 8.735 8.398 0.337 RESID 51 (L): N 127.406 127.406 123.832 3.574 RESID 51 (L): HA 3.973 3.973 4.147 -0.174 RESID 51 (L): CA 54.125 54.125 54.271 -0.146 RESID 51 (L): CB 41.715 41.715 43.234 -1.519 RESID 51 (L): H 8.586 8.586 8.076 0.510 RESID 52 (D): N 126.711 126.711 125.046 1.665 RESID 52 (D): HA 4.840 4.840 4.883 -0.043 RESID 52 (D): CA 51.377 51.377 51.817 -0.440 RESID 52 (D): CB 43.019 43.019 42.782 0.237 RESID 52 (D): H 8.974 8.974 8.135 0.839 RESID 53 (P): HA 4.095 4.095 4.411 -0.316 RESID 53 (P): CA 64.240 64.240 64.332 -0.092 RESID 53 (P): CB 33.077 33.077 32.178 0.899 RESID 54 (S): N 110.024 110.024 113.949 -3.925 RESID 54 (S): HA 4.330 4.330 4.349 -0.019 RESID 54 (S): CA 59.971 59.971 59.983 -0.012 RESID 54 (S): CB 63.881 63.881 63.340 0.541 RESID 54 (S): H 8.643 8.643 7.958 0.685 RESID 55 (L): N 123.514 123.514 120.565 2.949 RESID 55 (L): HA 4.645 4.645 4.529 0.116 RESID 55 (L): CA 50.579 50.579 54.434 -3.855 RESID 55 (L): CB 43.928 43.928 42.904 1.024 RESID 55 (L): H 7.722 7.722 7.368 0.354 RESID 56 (T): N 107.845 107.845 109.066 -1.221 RESID 56 (T): HA 4.921 4.921 4.579 0.342 RESID 56 (T): CA 60.266 60.266 60.791 -0.525 RESID 56 (T): CB 71.553 71.553 70.137 1.416 RESID 56 (T): H 8.335 8.335 8.037 0.298 RESID 57 (L): N 118.354 118.354 120.258 -1.904 RESID 57 (L): HA 3.992 3.992 4.620 -0.628 RESID 57 (L): CA 58.658 58.658 56.935 1.723 RESID 57 (L): CB 39.774 39.774 42.401 -2.627 RESID 57 (L): H 8.117 8.117 8.765 -0.648 RESID 58 (A): N 120.467 120.467 119.850 0.617 RESID 58 (A): HA 4.075 4.075 4.226 -0.151 RESID 58 (A): CA 55.047 55.047 53.631 1.416 RESID 58 (A): CB 18.267 18.267 18.563 -0.296 RESID 58 (A): H 8.730 8.730 8.371 0.359 RESID 59 (E): N 119.907 119.907 117.574 2.333 RESID 59 (E): HA 3.935 3.935 4.168 -0.233 RESID 59 (E): CA 58.914 58.914 57.540 1.374 RESID 59 (E): CB 29.623 29.623 29.780 -0.157 RESID 59 (E): H 7.890 7.890 8.403 -0.513 RESID 60 (Y): N 116.582 116.582 118.456 -1.874 RESID 60 (Y): HA 4.554 4.554 4.477 0.077 RESID 60 (Y): CA 59.463 59.463 58.802 0.661 RESID 60 (Y): CB 40.288 40.288 39.391 0.897 RESID 60 (Y): H 7.448 7.448 7.596 -0.148 RESID 61 (G): N 109.141 109.141 108.104 1.037 RESID 61 (G): CA 46.380 46.380 44.948 1.432 RESID 61 (G): H 8.067 8.067 7.926 0.141 RESID 62 (I): N 120.506 120.506 121.476 -0.970 RESID 62 (I): HA 3.614 3.614 4.353 -0.739 RESID 62 (I): CA 61.392 61.392 60.515 0.877 RESID 62 (I): CB 36.445 36.445 38.805 -2.360 RESID 62 (I): H 7.416 7.416 7.574 -0.158 RESID 63 (T): N 117.984 117.984 117.853 0.131 RESID 63 (T): HA 4.528 4.528 4.951 -0.423 RESID 63 (T): CA 58.942 58.942 58.163 0.779 RESID 63 (T): CB 68.304 68.304 69.507 -1.203 RESID 63 (T): H 7.408 7.408 8.243 -0.835 RESID 64 (P): HA 4.237 4.237 4.273 -0.036 RESID 64 (P): CA 64.568 64.568 63.489 1.079 RESID 64 (P): CB 31.861 31.861 31.580 0.281 RESID 65 (G): N 112.539 112.539 111.600 0.939 RESID 65 (G): CA 44.719 44.719 44.963 -0.244 RESID 65 (G): H 9.286 9.286 8.462 0.824 RESID 66 (S): N 116.523 116.523 116.007 0.516 RESID 66 (S): HA 4.535 4.535 4.888 -0.353 RESID 66 (S): CA 60.415 60.415 57.246 3.169 RESID 66 (S): CB 64.604 64.604 64.914 -0.310 RESID 66 (S): H 7.822 7.822 7.885 -0.063 RESID 67 (T): N 118.238 118.238 114.864 3.374 RESID 67 (T): HA 5.342 5.342 4.437 0.905 RESID 67 (T): CA 62.059 62.059 61.711 0.348 RESID 67 (T): CB 70.858 70.858 69.177 1.681 RESID 67 (T): H 8.715 8.715 8.275 0.440 RESID 68 (I): N 126.891 126.891 127.134 -0.243 RESID 68 (I): HA 4.761 4.761 4.373 0.388 RESID 68 (I): CA 59.434 59.434 59.378 0.056 RESID 68 (I): CB 40.783 40.783 38.102 2.681 RESID 68 (I): H 9.097 9.097 8.099 0.998 RESID 69 (T): N 120.333 120.333 119.662 0.671 RESID 69 (T): HA 4.566 4.566 4.793 -0.227 RESID 69 (T): CA 63.014 63.014 60.735 2.279 RESID 69 (T): CB 70.043 70.043 69.885 0.158 RESID 69 (T): H 8.903 8.903 8.280 0.623 RESID 70 (L): N 126.490 126.490 122.672 3.818 RESID 70 (L): HA 4.984 4.984 5.259 -0.275 RESID 70 (L): CA 54.088 54.088 53.208 0.881 RESID 70 (L): CB 44.772 44.772 44.258 0.514 RESID 70 (L): H 8.191 8.191 7.793 0.398 RESID 71 (E): N 125.912 125.912 119.665 6.247 RESID 71 (E): HA 4.505 4.505 4.716 -0.211 RESID 71 (E): CA 54.828 54.828 55.289 -0.462 RESID 71 (E): CB 33.391 33.391 33.703 -0.312 RESID 71 (E): H 9.089 9.089 8.306 0.783 RESID 72 (I): N 123.229 123.229 122.046 1.183 RESID 72 (I): HA 4.570 4.570 4.900 -0.330 RESID 72 (I): CA 59.629 59.629 59.961 -0.332 RESID 72 (I): CB 38.376 38.376 40.779 -2.403 RESID 72 (I): H 8.526 8.526 8.478 0.048 RESID 73 (K): N 129.392 129.392 125.871 3.521 RESID 73 (K): HA 4.178 4.178 4.611 -0.433 RESID 73 (K): CA 56.564 56.564 55.670 0.894 RESID 73 (K): CB 33.320 33.320 34.035 -0.715 RESID 73 (K): H 8.837 8.837 8.501 0.336 RESID 74 (K): N 123.476 123.476 122.872 0.604 RESID 74 (K): HA 4.255 4.255 4.534 -0.279 RESID 74 (K): CA 56.000 56.000 55.632 0.368 RESID 74 (K): CB 33.223 33.223 34.373 -1.150 RESID 74 (K): H 8.266 8.266 8.386 -0.120 RESID 75 (K): N 124.450 124.450 122.047 2.403 RESID 75 (K): HA 4.245 4.245 4.562 -0.317 RESID 75 (K): CA 56.677 56.677 55.965 0.712 RESID 75 (K): CB 32.876 32.876 33.758 -0.882 RESID 75 (K): H 8.572 8.572 8.512 0.060 RESID 76 (G): N 110.666 110.666 111.326 -0.660 RESID 76 (G): CA 45.330 45.330 44.536 0.794 RESID 76 (G): H 8.549 8.549 8.562 -0.013 RESID 77 (G): N 108.740 108.740 108.538 0.202 RESID 77 (G): CA 45.300 45.300 45.291 0.009 RESID 77 (G): H 8.332 8.332 8.216 0.116 RESID 78 (L): N 121.371 121.371 122.030 -0.659 RESID 78 (L): HA 4.263 4.263 4.637 -0.374 RESID 78 (L): CA 55.127 55.127 55.422 -0.295 RESID 78 (L): CB 42.290 42.290 42.784 -0.494 RESID 78 (L): H 8.165 8.165 8.384 -0.219 N HA C CA CB H RESID 3 (T): -2.347 0.098 ----- -1.374 1.776 0.219 RESID 4 (I): -0.661 -0.107 ----- -0.096 0.510 -0.117 RESID 5 (N): 0.610 -0.360 ----- -0.002 -0.301 0.390 RESID 6 (I): 0.614 0.468 ----- -2.942 -1.931 0.916 RESID 7 (T): 1.029 -0.157 ----- 0.635 -0.426 0.105 RESID 8 (L): 2.148 -0.209 ----- 1.633 -3.383 0.941 RESID 9 (P): ----- 0.023 ----- 0.717 0.427 ----- RESID 10 (D): -3.286 -0.110 ----- -1.590 -1.362 -0.546 RESID 11 (G): 0.691 ----- ----- 0.245 ----- 0.584 RESID 12 (K): 1.461 -0.314 ----- 1.280 -0.265 -0.015 RESID 13 (T): 0.754 -0.269 ----- 1.511 0.690 -0.037 RESID 14 (L): 6.446 0.026 ----- -0.632 -0.323 0.868 RESID 15 (T): 4.604 0.016 ----- 0.412 0.633 0.532 RESID 16 (L): -1.462 0.004 ----- -0.517 -1.140 -0.338 RESID 17 (T): -2.992 -0.359 ----- 0.502 -0.138 0.061 RESID 18 (V): -5.619 -0.196 ----- -0.322 1.828 0.203 RESID 19 (T): 3.454 -0.087 ----- 0.608 -1.764 -1.371 RESID 20 (P): ----- 0.083 ----- 0.266 -0.224 ----- RESID 21 (E): -3.169 0.050 ----- 0.560 -0.548 -0.357 RESID 22 (F): 3.687 -0.077 ----- 0.386 -0.063 -0.155 RESID 23 (T): 0.530 0.367 ----- -0.412 0.946 0.566 RESID 24 (V): 1.599 -0.346 ----- -0.219 -0.531 0.616 RESID 25 (K): 2.127 -0.071 ----- 0.264 0.580 0.346 RESID 26 (E): -2.176 -0.550 ----- -0.067 -0.265 0.237 RESID 27 (L): 1.467 -0.162 ----- 0.424 -0.270 -0.386 RESID 28 (A): 1.092 -0.243 ----- 0.823 -0.354 1.068 RESID 29 (E): -1.504 -0.237 ----- 0.999 0.028 0.508 RESID 30 (E): 1.074 0.123 ----- -0.183 -1.225 0.158 RESID 31 (I): -0.516 -0.585 ----- 2.694 0.193 0.936 RESID 32 (A): -1.591 -0.481 ----- 1.229 -0.881 0.708 RESID 33 (R): -1.002 0.009 ----- 0.325 0.135 0.166 RESID 34 (R): 0.286 -0.088 ----- 0.021 -0.076 0.021 RESID 35 (L): -2.547 -0.045 ----- -0.732 0.068 0.428 RESID 36 (G): 2.690 ----- ----- 1.556 ----- -0.053 RESID 37 (L): 0.007 -0.072 ----- -0.569 0.323 -0.099 RESID 38 (S): 2.222 -0.007 ----- -0.151 -0.371 0.460 RESID 39 (P): ----- -0.467 ----- 1.018 -0.477 ----- RESID 40 (E): -0.417 -0.071 ----- 0.269 -0.489 -0.129 RESID 41 (D): -0.834 0.030 ----- -1.248 -0.471 0.199 RESID 42 (I): -2.913 -0.357 ----- -0.738 0.963 -0.182 RESID 43 (K): 0.123 -0.172 ----- 0.294 -0.318 -0.019 RESID 44 (L): -0.350 0.819 ----- -1.887 1.337 0.191 RESID 45 (T): -6.157 0.109 ----- -1.752 1.674 0.636 RESID 46 (H): -3.977 0.047 ----- -0.153 1.363 -0.305 RESID 47 (N): 2.776 -0.157 ----- 0.108 0.188 0.107 RESID 48 (G): -1.078 ----- ----- 0.327 ----- 0.045 RESID 49 (K): 1.068 -0.122 ----- -0.088 -1.859 -0.029 RESID 50 (T): 6.171 -0.812 ----- 2.407 -1.076 0.337 RESID 51 (L): 3.574 -0.174 ----- -0.146 -1.519 0.510 RESID 52 (D): 1.665 -0.043 ----- -0.440 0.237 0.839 RESID 53 (P): ----- -0.316 ----- -0.092 0.899 ----- RESID 54 (S): -3.925 -0.019 ----- -0.012 0.541 0.685 RESID 55 (L): 2.949 0.116 ----- -3.855 1.024 0.354 RESID 56 (T): -1.221 0.342 ----- -0.525 1.416 0.298 RESID 57 (L): -1.904 -0.628 ----- 1.723 -2.627 -0.648 RESID 58 (A): 0.617 -0.151 ----- 1.416 -0.296 0.359 RESID 59 (E): 2.333 -0.233 ----- 1.374 -0.157 -0.513 RESID 60 (Y): -1.874 0.077 ----- 0.661 0.897 -0.148 RESID 61 (G): 1.037 ----- ----- 1.432 ----- 0.141 RESID 62 (I): -0.970 -0.739 ----- 0.877 -2.360 -0.158 RESID 63 (T): 0.131 -0.423 ----- 0.779 -1.203 -0.835 RESID 64 (P): ----- -0.036 ----- 1.079 0.281 ----- RESID 65 (G): 0.939 ----- ----- -0.244 ----- 0.824 RESID 66 (S): 0.516 -0.353 ----- 3.169 -0.310 -0.063 RESID 67 (T): 3.374 0.905 ----- 0.348 1.681 0.440 RESID 68 (I): -0.243 0.388 ----- 0.056 2.681 0.998 RESID 69 (T): 0.671 -0.227 ----- 2.279 0.158 0.623 RESID 70 (L): 3.818 -0.275 ----- 0.881 0.514 0.398 RESID 71 (E): 6.247 -0.211 ----- -0.462 -0.312 0.783 RESID 72 (I): 1.183 -0.330 ----- -0.332 -2.403 0.048 RESID 73 (K): 3.521 -0.433 ----- 0.894 -0.715 0.336 RESID 74 (K): 0.604 -0.279 ----- 0.368 -1.150 -0.120 RESID 75 (K): 2.403 -0.317 ----- 0.712 -0.882 0.060 RESID 76 (G): -0.660 ----- ----- 0.794 ----- -0.013 RESID 77 (G): 0.202 ----- ----- 0.009 ----- 0.116 RESID 78 (L): -0.659 -0.374 ----- -0.295 -0.494 -0.219 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 72 Average Difference: -0.421 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 84 Average Difference: 0.074 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 77 Average Difference: -0.238 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 70 Average Difference: 0.170 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 72 Average Difference: -0.186 +/- 0.456 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.166 4.541 RESID 2 (D): HA 4.798 4.798 4.936 -0.138 RESID 2 (D): CA 54.249 54.249 54.309 -0.060 RESID 2 (D): CB 42.163 42.163 43.162 -0.999 RESID 2 (D): H 8.479 8.479 8.363 0.116 RESID 3 (T): N 109.876 109.876 111.854 -1.978 RESID 3 (T): HA 5.324 5.324 5.354 -0.030 RESID 3 (T): CA 59.553 59.553 60.348 -0.795 RESID 3 (T): CB 72.235 72.235 70.863 1.372 RESID 3 (T): H 7.857 7.857 7.535 0.322 RESID 4 (I): N 115.792 115.792 116.321 -0.529 RESID 4 (I): HA 4.464 4.464 4.561 -0.097 RESID 4 (I): CA 59.314 59.314 59.392 -0.077 RESID 4 (I): CB 41.940 41.940 41.218 0.722 RESID 4 (I): H 8.665 8.665 8.714 -0.049 RESID 5 (N): N 119.913 119.913 119.294 0.619 RESID 5 (N): HA 5.438 5.438 5.797 -0.359 RESID 5 (N): CA 51.594 51.594 51.630 -0.036 RESID 5 (N): CB 41.031 41.031 41.369 -0.338 RESID 5 (N): H 8.457 8.457 8.064 0.393 RESID 6 (I): N 122.674 122.674 122.312 0.362 RESID 6 (I): HA 5.035 5.035 4.573 0.462 RESID 6 (I): CA 57.857 57.857 60.803 -2.946 RESID 6 (I): CB 38.947 38.947 40.928 -1.981 RESID 6 (I): H 9.426 9.426 8.541 0.885 RESID 7 (T): N 124.398 124.398 123.279 1.119 RESID 7 (T): HA 4.512 4.512 4.857 -0.345 RESID 7 (T): CA 62.639 62.639 61.833 0.806 RESID 7 (T): CB 69.074 69.074 69.654 -0.580 RESID 7 (T): H 9.152 9.152 9.129 0.023 RESID 8 (L): N 127.909 127.909 125.654 2.255 RESID 8 (L): HA 4.601 4.601 4.831 -0.230 RESID 8 (L): CA 53.537 53.537 51.864 1.673 RESID 8 (L): CB 39.928 39.928 43.326 -3.398 RESID 8 (L): H 8.992 8.992 7.991 1.001 RESID 9 (P): HA 4.419 4.419 4.395 0.024 RESID 9 (P): CA 65.184 65.184 64.758 0.426 RESID 9 (P): CB 31.999 31.999 31.755 0.244 RESID 10 (D): N 113.521 113.521 117.230 -3.709 RESID 10 (D): HA 4.490 4.490 4.649 -0.159 RESID 10 (D): CA 53.129 53.129 54.476 -1.347 RESID 10 (D): CB 39.986 39.986 41.052 -1.066 RESID 10 (D): H 7.678 7.678 8.157 -0.479 RESID 11 (G): N 108.658 108.658 106.907 1.751 RESID 11 (G): CA 45.218 45.218 44.911 0.306 RESID 11 (G): H 8.376 8.376 7.683 0.693 RESID 12 (K): N 121.449 121.449 119.765 1.684 RESID 12 (K): HA 4.331 4.331 4.671 -0.340 RESID 12 (K): CA 56.660 56.660 55.246 1.414 RESID 12 (K): CB 33.199 33.199 33.556 -0.357 RESID 12 (K): H 7.766 7.766 7.753 0.013 RESID 13 (T): N 113.928 113.928 113.863 0.065 RESID 13 (T): HA 5.193 5.193 5.431 -0.238 RESID 13 (T): CA 61.734 61.734 60.359 1.375 RESID 13 (T): CB 71.481 71.481 70.541 0.940 RESID 13 (T): H 8.248 8.248 8.324 -0.076 RESID 14 (L): N 128.446 128.446 122.298 6.148 RESID 14 (L): HA 4.739 4.739 4.715 0.024 RESID 14 (L): CA 53.403 53.403 54.187 -0.784 RESID 14 (L): CB 45.480 45.480 45.887 -0.407 RESID 14 (L): H 9.270 9.270 8.395 0.875 RESID 15 (T): N 123.048 123.048 118.583 4.465 RESID 15 (T): HA 5.191 5.191 5.181 0.010 RESID 15 (T): CA 61.986 61.986 61.559 0.427 RESID 15 (T): CB 70.339 70.339 69.682 0.657 RESID 15 (T): H 8.759 8.759 8.230 0.529 RESID 16 (L): N 125.874 125.874 127.291 -1.417 RESID 16 (L): HA 4.770 4.770 4.764 0.006 RESID 16 (L): CA 53.222 53.222 53.544 -0.322 RESID 16 (L): CB 45.322 45.322 46.480 -1.158 RESID 16 (L): H 8.551 8.551 8.819 -0.268 RESID 17 (T): N 117.080 117.080 118.777 -1.697 RESID 17 (T): HA 4.629 4.629 5.018 -0.389 RESID 17 (T): CA 61.950 61.950 61.183 0.767 RESID 17 (T): CB 69.202 69.202 69.646 -0.444 RESID 17 (T): H 8.342 8.342 8.204 0.138 RESID 18 (V): N 116.699 116.699 123.290 -6.591 RESID 18 (V): HA 3.910 3.910 4.137 -0.227 RESID 18 (V): CA 58.565 58.565 58.953 -0.388 RESID 18 (V): CB 35.910 35.910 34.636 1.274 RESID 18 (V): H 8.131 8.131 7.829 0.302 RESID 19 (T): N 110.389 110.389 107.788 2.601 RESID 19 (T): HA 4.807 4.807 4.817 -0.010 RESID 19 (T): CA 58.916 58.916 58.523 0.393 RESID 19 (T): CB 68.674 68.674 70.075 -1.401 RESID 19 (T): H 6.219 6.219 7.588 -1.369 RESID 20 (P): HA 4.382 4.382 4.304 0.078 RESID 20 (P): CA 65.110 65.110 64.811 0.299 RESID 20 (P): CB 31.996 31.996 32.234 -0.238 RESID 21 (E): N 113.087 113.087 116.269 -3.182 RESID 21 (E): HA 4.350 4.350 4.297 0.053 RESID 21 (E): CA 56.513 56.513 56.047 0.466 RESID 21 (E): CB 29.153 29.153 29.721 -0.568 RESID 21 (E): H 7.960 7.960 8.309 -0.349 RESID 22 (F): N 123.828 123.828 119.435 4.393 RESID 22 (F): HA 4.518 4.518 4.579 -0.061 RESID 22 (F): CA 58.778 58.778 58.230 0.548 RESID 22 (F): CB 40.224 40.224 40.162 0.062 RESID 22 (F): H 7.724 7.724 7.796 -0.072 RESID 23 (T): N 114.031 114.031 114.075 -0.044 RESID 23 (T): HA 4.791 4.791 4.428 0.363 RESID 23 (T): CA 60.340 60.340 60.938 -0.598 RESID 23 (T): CB 71.791 71.791 70.652 1.139 RESID 23 (T): H 8.504 8.504 8.250 0.254 RESID 24 (V): N 122.541 122.541 119.752 2.789 RESID 24 (V): HA 3.427 3.427 3.823 -0.396 RESID 24 (V): CA 66.745 66.745 65.525 1.220 RESID 24 (V): CB 30.735 30.735 30.692 0.043 RESID 24 (V): H 8.918 8.918 8.344 0.574 RESID 25 (K): N 121.079 121.079 119.654 1.425 RESID 25 (K): HA 3.912 3.912 3.962 -0.050 RESID 25 (K): CA 59.950 59.950 59.918 0.032 RESID 25 (K): CB 32.824 32.824 32.203 0.621 RESID 25 (K): H 8.622 8.622 8.189 0.433 RESID 26 (E): N 118.646 118.646 120.410 -1.764 RESID 26 (E): HA 3.859 3.859 4.324 -0.465 RESID 26 (E): CA 59.012 59.012 59.477 -0.465 RESID 26 (E): CB 29.344 29.344 29.442 -0.098 RESID 26 (E): H 7.734 7.734 7.496 0.238 RESID 27 (L): N 122.155 122.155 120.823 1.332 RESID 27 (L): HA 4.136 4.136 4.250 -0.114 RESID 27 (L): CA 58.226 58.226 57.849 0.377 RESID 27 (L): CB 41.986 41.986 42.128 -0.142 RESID 27 (L): H 8.000 8.000 8.106 -0.106 RESID 28 (A): N 121.362 121.362 120.097 1.265 RESID 28 (A): HA 3.837 3.837 4.056 -0.219 RESID 28 (A): CA 55.872 55.872 55.026 0.846 RESID 28 (A): CB 17.902 17.902 18.260 -0.358 RESID 28 (A): H 8.899 8.899 7.886 1.013 RESID 29 (E): N 116.582 116.582 118.056 -1.474 RESID 29 (E): HA 3.814 3.814 4.061 -0.247 RESID 29 (E): CA 59.849 59.849 58.791 1.058 RESID 29 (E): CB 29.185 29.185 29.213 -0.028 RESID 29 (E): H 8.437 8.437 7.994 0.443 RESID 30 (E): N 121.430 121.430 120.419 1.011 RESID 30 (E): HA 4.293 4.293 4.152 0.141 RESID 30 (E): CA 58.829 58.829 59.075 -0.246 RESID 30 (E): CB 28.720 28.720 29.886 -1.166 RESID 30 (E): H 7.877 7.877 7.786 0.091 RESID 31 (I): N 119.644 119.644 119.956 -0.312 RESID 31 (I): HA 3.289 3.289 3.885 -0.596 RESID 31 (I): CA 65.937 65.937 63.144 2.793 RESID 31 (I): CB 38.338 38.338 38.141 0.198 RESID 31 (I): H 8.438 8.438 7.467 0.971 RESID 32 (A): N 120.190 120.190 121.940 -1.750 RESID 32 (A): HA 3.637 3.637 4.092 -0.455 RESID 32 (A): CA 56.071 56.071 54.893 1.178 RESID 32 (A): CB 17.287 17.287 18.156 -0.869 RESID 32 (A): H 8.609 8.609 7.803 0.806 RESID 33 (R): N 116.846 116.846 117.777 -0.931 RESID 33 (R): HA 4.085 4.085 4.080 0.005 RESID 33 (R): CA 59.367 59.367 59.067 0.300 RESID 33 (R): CB 30.575 30.575 30.482 0.094 RESID 33 (R): H 7.817 7.817 7.677 0.140 RESID 34 (R): N 118.212 118.212 117.821 0.391 RESID 34 (R): HA 4.078 4.078 4.174 -0.096 RESID 34 (R): CA 58.321 58.321 58.191 0.131 RESID 34 (R): CB 29.771 29.771 29.827 -0.056 RESID 34 (R): H 7.922 7.922 7.875 0.047 RESID 35 (L): N 115.523 115.523 118.235 -2.712 RESID 35 (L): HA 4.426 4.426 4.481 -0.055 RESID 35 (L): CA 54.601 54.601 55.317 -0.716 RESID 35 (L): CB 42.895 42.895 42.892 0.003 RESID 35 (L): H 7.999 7.999 7.567 0.432 RESID 36 (G): N 110.277 110.277 106.648 3.629 RESID 36 (G): CA 46.906 46.906 45.295 1.611 RESID 36 (G): H 7.864 7.864 7.852 0.012 RESID 37 (L): N 119.310 119.310 118.548 0.762 RESID 37 (L): HA 4.691 4.691 4.793 -0.102 RESID 37 (L): CA 52.642 52.642 53.371 -0.730 RESID 37 (L): CB 45.355 45.355 45.070 0.285 RESID 37 (L): H 8.025 8.025 8.175 -0.150 RESID 38 (S): N 115.906 115.906 115.128 0.778 RESID 38 (S): HA 4.955 4.955 4.940 0.015 RESID 38 (S): CA 55.376 55.376 55.851 -0.475 RESID 38 (S): CB 63.732 63.732 63.374 0.358 RESID 38 (S): H 8.662 8.662 8.212 0.450 RESID 39 (P): HA 3.976 3.976 4.407 -0.431 RESID 39 (P): CA 65.434 65.434 64.380 1.054 RESID 39 (P): CB 31.527 31.527 32.279 -0.752 RESID 40 (E): N 115.609 115.609 115.360 0.249 RESID 40 (E): HA 4.115 4.115 4.149 -0.034 RESID 40 (E): CA 57.861 57.861 57.773 0.088 RESID 40 (E): CB 28.842 28.842 29.124 -0.282 RESID 40 (E): H 8.455 8.455 8.288 0.167 RESID 41 (D): N 118.239 118.239 117.697 0.542 RESID 41 (D): HA 4.711 4.711 4.744 -0.033 RESID 41 (D): CA 54.862 54.862 55.549 -0.687 RESID 41 (D): CB 41.920 41.920 43.078 -1.158 RESID 41 (D): H 7.814 7.814 7.565 0.249 RESID 42 (I): N 116.579 116.579 119.871 -3.292 RESID 42 (I): HA 4.305 4.305 4.385 -0.080 RESID 42 (I): CA 60.232 60.232 60.971 -0.739 RESID 42 (I): CB 39.070 39.070 37.789 1.280 RESID 42 (I): H 7.069 7.069 7.267 -0.198 RESID 43 (K): N 128.374 128.374 126.326 2.048 RESID 43 (K): HA 4.489 4.489 4.716 -0.227 RESID 43 (K): CA 54.924 54.924 54.442 0.482 RESID 43 (K): CB 35.322 35.322 34.883 0.439 RESID 43 (K): H 8.709 8.709 8.512 0.197 RESID 44 (L): N 126.700 126.700 125.732 0.968 RESID 44 (L): HA 5.368 5.368 4.581 0.787 RESID 44 (L): CA 52.839 52.839 54.965 -2.126 RESID 44 (L): CB 44.529 44.529 42.855 1.674 RESID 44 (L): H 8.929 8.929 8.977 -0.048 RESID 45 (T): N 112.945 112.945 120.036 -7.091 RESID 45 (T): HA 5.282 5.282 4.992 0.290 RESID 45 (T): CA 59.240 59.240 61.473 -2.233 RESID 45 (T): CB 72.146 72.146 70.032 2.114 RESID 45 (T): H 8.846 8.846 8.342 0.504 RESID 46 (H): N 120.347 120.347 125.624 -5.277 RESID 46 (H): HA 4.956 4.956 4.844 0.112 RESID 46 (H): CA 55.757 55.757 55.836 -0.079 RESID 46 (H): CB 34.673 34.673 33.093 1.580 RESID 46 (H): H 8.620 8.620 9.094 -0.474 RESID 47 (N): N 128.187 128.187 125.626 2.561 RESID 47 (N): HA 4.178 4.178 4.326 -0.148 RESID 47 (N): CA 53.481 53.481 53.829 -0.348 RESID 47 (N): CB 36.888 36.888 37.448 -0.560 RESID 47 (N): H 9.136 9.136 9.109 0.027 RESID 48 (G): N 103.028 103.028 103.816 -0.788 RESID 48 (G): CA 45.279 45.279 45.198 0.081 RESID 48 (G): H 8.633 8.633 8.509 0.124 RESID 49 (K): N 121.730 121.730 121.804 -0.074 RESID 49 (K): HA 4.572 4.572 4.590 -0.018 RESID 49 (K): CA 54.677 54.677 55.451 -0.774 RESID 49 (K): CB 33.823 33.823 33.983 -0.160 RESID 49 (K): H 7.790 7.790 7.727 0.063 RESID 50 (T): N 121.190 121.190 116.711 4.479 RESID 50 (T): HA 4.254 4.254 5.015 -0.761 RESID 50 (T): CA 63.304 63.304 60.882 2.422 RESID 50 (T): CB 68.732 68.732 69.922 -1.190 RESID 50 (T): H 8.735 8.735 8.372 0.363 RESID 51 (L): N 127.406 127.406 126.755 0.651 RESID 51 (L): HA 3.973 3.973 4.176 -0.203 RESID 51 (L): CA 54.125 54.125 54.292 -0.167 RESID 51 (L): CB 41.715 41.715 42.828 -1.113 RESID 51 (L): H 8.586 8.586 8.309 0.277 RESID 52 (D): N 126.711 126.711 124.496 2.215 RESID 52 (D): HA 4.840 4.840 4.925 -0.085 RESID 52 (D): CA 51.377 51.377 52.555 -1.178 RESID 52 (D): CB 43.019 43.019 42.593 0.427 RESID 52 (D): H 8.974 8.974 8.215 0.759 RESID 53 (P): HA 4.095 4.095 4.483 -0.388 RESID 53 (P): CA 64.240 64.240 64.391 -0.151 RESID 53 (P): CB 33.077 33.077 32.270 0.807 RESID 54 (S): N 110.024 110.024 113.872 -3.848 RESID 54 (S): HA 4.330 4.330 4.278 0.052 RESID 54 (S): CA 59.971 59.971 60.084 -0.113 RESID 54 (S): CB 63.881 63.881 63.087 0.794 RESID 54 (S): H 8.643 8.643 8.511 0.132 RESID 55 (L): N 123.514 123.514 120.366 3.148 RESID 55 (L): HA 4.645 4.645 4.445 0.200 RESID 55 (L): CA 50.579 50.579 54.393 -3.814 RESID 55 (L): CB 43.928 43.928 43.473 0.455 RESID 55 (L): H 7.722 7.722 7.445 0.277 RESID 56 (T): N 107.845 107.845 109.763 -1.918 RESID 56 (T): HA 4.921 4.921 4.556 0.365 RESID 56 (T): CA 60.266 60.266 61.031 -0.765 RESID 56 (T): CB 71.553 71.553 71.496 0.057 RESID 56 (T): H 8.335 8.335 8.128 0.207 RESID 57 (L): N 118.354 118.354 120.550 -2.196 RESID 57 (L): HA 3.992 3.992 4.571 -0.579 RESID 57 (L): CA 58.658 58.658 57.047 1.611 RESID 57 (L): CB 39.774 39.774 42.250 -2.476 RESID 57 (L): H 8.117 8.117 8.768 -0.651 RESID 58 (A): N 120.467 120.467 119.359 1.108 RESID 58 (A): HA 4.075 4.075 4.226 -0.151 RESID 58 (A): CA 55.047 55.047 53.924 1.123 RESID 58 (A): CB 18.267 18.267 18.396 -0.129 RESID 58 (A): H 8.730 8.730 8.352 0.378 RESID 59 (E): N 119.907 119.907 117.993 1.914 RESID 59 (E): HA 3.935 3.935 4.186 -0.251 RESID 59 (E): CA 58.914 58.914 57.894 1.020 RESID 59 (E): CB 29.623 29.623 29.776 -0.153 RESID 59 (E): H 7.890 7.890 8.392 -0.502 RESID 60 (Y): N 116.582 116.582 118.801 -2.219 RESID 60 (Y): HA 4.554 4.554 4.433 0.121 RESID 60 (Y): CA 59.463 59.463 58.672 0.791 RESID 60 (Y): CB 40.288 40.288 39.279 1.009 RESID 60 (Y): H 7.448 7.448 7.587 -0.139 RESID 61 (G): N 109.141 109.141 107.985 1.156 RESID 61 (G): CA 46.380 46.380 44.941 1.439 RESID 61 (G): H 8.067 8.067 7.796 0.271 RESID 62 (I): N 120.506 120.506 121.422 -0.916 RESID 62 (I): HA 3.614 3.614 4.369 -0.755 RESID 62 (I): CA 61.392 61.392 60.956 0.436 RESID 62 (I): CB 36.445 36.445 39.041 -2.596 RESID 62 (I): H 7.416 7.416 7.562 -0.146 RESID 63 (T): N 117.984 117.984 118.727 -0.743 RESID 63 (T): HA 4.528 4.528 4.836 -0.308 RESID 63 (T): CA 58.942 58.942 59.278 -0.335 RESID 63 (T): CB 68.304 68.304 69.140 -0.836 RESID 63 (T): H 7.408 7.408 8.189 -0.781 RESID 64 (P): HA 4.237 4.237 4.282 -0.045 RESID 64 (P): CA 64.568 64.568 62.853 1.715 RESID 64 (P): CB 31.861 31.861 31.907 -0.046 RESID 65 (G): N 112.539 112.539 110.997 1.542 RESID 65 (G): CA 44.719 44.719 45.015 -0.296 RESID 65 (G): H 9.286 9.286 8.340 0.946 RESID 66 (S): N 116.523 116.523 116.467 0.056 RESID 66 (S): HA 4.535 4.535 4.846 -0.311 RESID 66 (S): CA 60.415 60.415 57.048 3.367 RESID 66 (S): CB 64.604 64.604 65.334 -0.730 RESID 66 (S): H 7.822 7.822 7.928 -0.106 RESID 67 (T): N 118.238 118.238 115.168 3.070 RESID 67 (T): HA 5.342 5.342 4.457 0.885 RESID 67 (T): CA 62.059 62.059 61.673 0.385 RESID 67 (T): CB 70.858 70.858 69.345 1.513 RESID 67 (T): H 8.715 8.715 8.424 0.291 RESID 68 (I): N 126.891 126.891 127.651 -0.760 RESID 68 (I): HA 4.761 4.761 4.696 0.065 RESID 68 (I): CA 59.434 59.434 60.430 -0.996 RESID 68 (I): CB 40.783 40.783 39.927 0.856 RESID 68 (I): H 9.097 9.097 8.107 0.990 RESID 69 (T): N 120.333 120.333 119.786 0.547 RESID 69 (T): HA 4.566 4.566 4.881 -0.315 RESID 69 (T): CA 63.014 63.014 60.678 2.337 RESID 69 (T): CB 70.043 70.043 69.904 0.139 RESID 69 (T): H 8.903 8.903 8.555 0.348 RESID 70 (L): N 126.490 126.490 122.583 3.907 RESID 70 (L): HA 4.984 4.984 5.277 -0.293 RESID 70 (L): CA 54.088 54.088 53.133 0.955 RESID 70 (L): CB 44.772 44.772 44.553 0.219 RESID 70 (L): H 8.191 8.191 7.868 0.323 RESID 71 (E): N 125.912 125.912 120.141 5.771 RESID 71 (E): HA 4.505 4.505 4.715 -0.210 RESID 71 (E): CA 54.828 54.828 55.620 -0.792 RESID 71 (E): CB 33.391 33.391 33.261 0.130 RESID 71 (E): H 9.089 9.089 8.260 0.829 RESID 72 (I): N 123.229 123.229 123.898 -0.669 RESID 72 (I): HA 4.570 4.570 4.641 -0.071 RESID 72 (I): CA 59.629 59.629 60.011 -0.383 RESID 72 (I): CB 38.376 38.376 39.948 -1.572 RESID 72 (I): H 8.526 8.526 8.518 0.008 RESID 73 (K): N 129.392 129.392 125.918 3.474 RESID 73 (K): HA 4.178 4.178 4.503 -0.325 RESID 73 (K): CA 56.564 56.564 55.795 0.769 RESID 73 (K): CB 33.320 33.320 33.592 -0.272 RESID 73 (K): H 8.837 8.837 8.523 0.314 RESID 74 (K): N 123.476 123.476 121.208 2.268 RESID 74 (K): HA 4.255 4.255 4.353 -0.098 RESID 74 (K): CA 56.000 56.000 56.830 -0.830 RESID 74 (K): CB 33.223 33.223 33.193 0.030 RESID 74 (K): H 8.266 8.266 8.449 -0.183 RESID 75 (K): N 124.450 124.450 121.462 2.988 RESID 75 (K): HA 4.245 4.245 4.458 -0.213 RESID 75 (K): CA 56.677 56.677 56.057 0.620 RESID 75 (K): CB 32.876 32.876 33.090 -0.214 RESID 75 (K): H 8.572 8.572 7.826 0.746 RESID 76 (G): N 110.666 110.666 109.507 1.159 RESID 76 (G): CA 45.330 45.330 44.994 0.336 RESID 76 (G): H 8.549 8.549 8.431 0.118 RESID 77 (G): N 108.740 108.740 109.729 -0.989 RESID 77 (G): CA 45.300 45.300 44.893 0.407 RESID 77 (G): H 8.332 8.332 8.117 0.215 RESID 78 (L): N 121.371 121.371 122.547 -1.176 RESID 78 (L): HA 4.263 4.263 4.572 -0.309 RESID 78 (L): CA 55.127 55.127 54.849 0.278 RESID 78 (L): CB 42.290 42.290 43.598 -1.308 RESID 78 (L): H 8.165 8.165 8.377 -0.212 N HA C CA CB H RESID 3 (T): -1.978 -0.030 ----- -0.795 1.372 0.322 RESID 4 (I): -0.529 -0.097 ----- -0.077 0.722 -0.049 RESID 5 (N): 0.619 -0.359 ----- -0.036 -0.338 0.393 RESID 6 (I): 0.362 0.462 ----- -2.946 -1.981 0.885 RESID 7 (T): 1.119 -0.345 ----- 0.806 -0.580 0.023 RESID 8 (L): 2.255 -0.230 ----- 1.673 -3.398 1.001 RESID 9 (P): ----- 0.024 ----- 0.426 0.244 ----- RESID 10 (D): -3.709 -0.159 ----- -1.347 -1.066 -0.479 RESID 11 (G): 1.751 ----- ----- 0.306 ----- 0.693 RESID 12 (K): 1.684 -0.340 ----- 1.414 -0.357 0.013 RESID 13 (T): 0.065 -0.238 ----- 1.375 0.940 -0.076 RESID 14 (L): 6.148 0.024 ----- -0.784 -0.407 0.875 RESID 15 (T): 4.465 0.010 ----- 0.427 0.657 0.529 RESID 16 (L): -1.417 0.006 ----- -0.322 -1.158 -0.268 RESID 17 (T): -1.697 -0.389 ----- 0.767 -0.444 0.138 RESID 18 (V): -6.591 -0.227 ----- -0.388 1.274 0.302 RESID 19 (T): 2.601 -0.010 ----- 0.393 -1.401 -1.369 RESID 20 (P): ----- 0.078 ----- 0.299 -0.238 ----- RESID 21 (E): -3.182 0.053 ----- 0.466 -0.568 -0.349 RESID 22 (F): 4.393 -0.061 ----- 0.548 0.062 -0.072 RESID 23 (T): -0.044 0.363 ----- -0.598 1.139 0.254 RESID 24 (V): 2.789 -0.396 ----- 1.220 0.043 0.574 RESID 25 (K): 1.425 -0.050 ----- 0.032 0.621 0.433 RESID 26 (E): -1.764 -0.465 ----- -0.465 -0.098 0.238 RESID 27 (L): 1.332 -0.114 ----- 0.377 -0.142 -0.106 RESID 28 (A): 1.265 -0.219 ----- 0.846 -0.358 1.013 RESID 29 (E): -1.474 -0.247 ----- 1.058 -0.028 0.443 RESID 30 (E): 1.011 0.141 ----- -0.246 -1.166 0.091 RESID 31 (I): -0.312 -0.596 ----- 2.793 0.198 0.971 RESID 32 (A): -1.750 -0.455 ----- 1.178 -0.869 0.806 RESID 33 (R): -0.931 0.005 ----- 0.300 0.094 0.140 RESID 34 (R): 0.391 -0.096 ----- 0.131 -0.056 0.047 RESID 35 (L): -2.712 -0.055 ----- -0.716 0.003 0.432 RESID 36 (G): 3.629 ----- ----- 1.611 ----- 0.012 RESID 37 (L): 0.762 -0.102 ----- -0.730 0.285 -0.150 RESID 38 (S): 0.778 0.015 ----- -0.475 0.358 0.450 RESID 39 (P): ----- -0.431 ----- 1.054 -0.752 ----- RESID 40 (E): 0.249 -0.034 ----- 0.088 -0.282 0.167 RESID 41 (D): 0.542 -0.033 ----- -0.687 -1.158 0.249 RESID 42 (I): -3.292 -0.080 ----- -0.739 1.280 -0.198 RESID 43 (K): 2.048 -0.227 ----- 0.482 0.439 0.197 RESID 44 (L): 0.968 0.787 ----- -2.126 1.674 -0.048 RESID 45 (T): -7.091 0.290 ----- -2.233 2.114 0.504 RESID 46 (H): -5.277 0.112 ----- -0.079 1.580 -0.474 RESID 47 (N): 2.561 -0.148 ----- -0.348 -0.560 0.027 RESID 48 (G): -0.788 ----- ----- 0.081 ----- 0.124 RESID 49 (K): -0.074 -0.018 ----- -0.774 -0.160 0.063 RESID 50 (T): 4.479 -0.761 ----- 2.422 -1.190 0.363 RESID 51 (L): 0.651 -0.203 ----- -0.167 -1.113 0.277 RESID 52 (D): 2.215 -0.085 ----- -1.178 0.427 0.759 RESID 53 (P): ----- -0.388 ----- -0.151 0.807 ----- RESID 54 (S): -3.848 0.052 ----- -0.113 0.794 0.132 RESID 55 (L): 3.148 0.200 ----- -3.814 0.455 0.277 RESID 56 (T): -1.918 0.365 ----- -0.765 0.057 0.207 RESID 57 (L): -2.196 -0.579 ----- 1.611 -2.476 -0.651 RESID 58 (A): 1.108 -0.151 ----- 1.123 -0.129 0.378 RESID 59 (E): 1.914 -0.251 ----- 1.020 -0.153 -0.502 RESID 60 (Y): -2.219 0.121 ----- 0.791 1.009 -0.139 RESID 61 (G): 1.156 ----- ----- 1.439 ----- 0.271 RESID 62 (I): -0.916 -0.755 ----- 0.436 -2.596 -0.146 RESID 63 (T): -0.743 -0.308 ----- -0.335 -0.836 -0.781 RESID 64 (P): ----- -0.045 ----- 1.715 -0.046 ----- RESID 65 (G): 1.542 ----- ----- -0.296 ----- 0.946 RESID 66 (S): 0.056 -0.311 ----- 3.367 -0.730 -0.106 RESID 67 (T): 3.070 0.885 ----- 0.385 1.513 0.291 RESID 68 (I): -0.760 0.065 ----- -0.996 0.856 0.990 RESID 69 (T): 0.547 -0.315 ----- 2.337 0.139 0.348 RESID 70 (L): 3.907 -0.293 ----- 0.955 0.219 0.323 RESID 71 (E): 5.771 -0.210 ----- -0.792 0.130 0.829 RESID 72 (I): -0.669 -0.071 ----- -0.383 -1.572 0.008 RESID 73 (K): 3.474 -0.325 ----- 0.769 -0.272 0.314 RESID 74 (K): 2.268 -0.098 ----- -0.830 0.030 -0.183 RESID 75 (K): 2.988 -0.213 ----- 0.620 -0.214 0.746 RESID 76 (G): 1.159 ----- ----- 0.336 ----- 0.118 RESID 77 (G): -0.989 ----- ----- 0.407 ----- 0.215 RESID 78 (L): -1.176 -0.309 ----- 0.278 -1.308 -0.212 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 72 Average Difference: -0.405 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 84 Average Difference: 0.072 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 77 Average Difference: -0.174 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 70 Average Difference: 0.138 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 72 Average Difference: -0.194 +/- 0.444 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.757 4.950 RESID 2 (D): HA 4.798 4.798 4.894 -0.096 RESID 2 (D): CA 54.249 54.249 54.416 -0.167 RESID 2 (D): CB 42.163 42.163 43.083 -0.920 RESID 2 (D): H 8.479 8.479 8.347 0.132 RESID 3 (T): N 109.876 109.876 112.729 -2.853 RESID 3 (T): HA 5.324 5.324 5.358 -0.034 RESID 3 (T): CA 59.553 59.553 60.721 -1.168 RESID 3 (T): CB 72.235 72.235 70.626 1.609 RESID 3 (T): H 7.857 7.857 7.637 0.220 RESID 4 (I): N 115.792 115.792 116.481 -0.689 RESID 4 (I): HA 4.464 4.464 4.612 -0.148 RESID 4 (I): CA 59.314 59.314 59.590 -0.276 RESID 4 (I): CB 41.940 41.940 41.218 0.722 RESID 4 (I): H 8.665 8.665 8.614 0.051 RESID 5 (N): N 119.913 119.913 119.911 0.002 RESID 5 (N): HA 5.438 5.438 5.776 -0.338 RESID 5 (N): CA 51.594 51.594 51.661 -0.067 RESID 5 (N): CB 41.031 41.031 41.544 -0.513 RESID 5 (N): H 8.457 8.457 8.159 0.298 RESID 6 (I): N 122.674 122.674 125.227 -2.553 RESID 6 (I): HA 5.035 5.035 4.408 0.627 RESID 6 (I): CA 57.857 57.857 60.510 -2.653 RESID 6 (I): CB 38.947 38.947 39.181 -0.234 RESID 6 (I): H 9.426 9.426 8.363 1.063 RESID 7 (T): N 124.398 124.398 123.807 0.591 RESID 7 (T): HA 4.512 4.512 4.737 -0.225 RESID 7 (T): CA 62.639 62.639 62.450 0.188 RESID 7 (T): CB 69.074 69.074 69.499 -0.425 RESID 7 (T): H 9.152 9.152 8.419 0.733 RESID 8 (L): N 127.909 127.909 127.036 0.873 RESID 8 (L): HA 4.601 4.601 4.883 -0.282 RESID 8 (L): CA 53.537 53.537 51.781 1.756 RESID 8 (L): CB 39.928 39.928 44.282 -4.354 RESID 8 (L): H 8.992 8.992 8.010 0.982 RESID 9 (P): HA 4.419 4.419 4.378 0.041 RESID 9 (P): CA 65.184 65.184 65.079 0.104 RESID 9 (P): CB 31.999 31.999 31.596 0.403 RESID 10 (D): N 113.521 113.521 117.429 -3.908 RESID 10 (D): HA 4.490 4.490 4.635 -0.145 RESID 10 (D): CA 53.129 53.129 54.539 -1.410 RESID 10 (D): CB 39.986 39.986 40.998 -1.012 RESID 10 (D): H 7.678 7.678 8.141 -0.463 RESID 11 (G): N 108.658 108.658 106.762 1.896 RESID 11 (G): CA 45.218 45.218 44.997 0.221 RESID 11 (G): H 8.376 8.376 7.822 0.554 RESID 12 (K): N 121.449 121.449 118.856 2.593 RESID 12 (K): HA 4.331 4.331 4.688 -0.357 RESID 12 (K): CA 56.660 56.660 55.096 1.564 RESID 12 (K): CB 33.199 33.199 33.822 -0.623 RESID 12 (K): H 7.766 7.766 7.750 0.016 RESID 13 (T): N 113.928 113.928 112.557 1.371 RESID 13 (T): HA 5.193 5.193 5.282 -0.089 RESID 13 (T): CA 61.734 61.734 60.425 1.309 RESID 13 (T): CB 71.481 71.481 71.067 0.414 RESID 13 (T): H 8.248 8.248 8.160 0.088 RESID 14 (L): N 128.446 128.446 123.354 5.092 RESID 14 (L): HA 4.739 4.739 4.817 -0.078 RESID 14 (L): CA 53.403 53.403 54.192 -0.789 RESID 14 (L): CB 45.480 45.480 45.774 -0.294 RESID 14 (L): H 9.270 9.270 8.194 1.076 RESID 15 (T): N 123.048 123.048 118.450 4.598 RESID 15 (T): HA 5.191 5.191 5.410 -0.219 RESID 15 (T): CA 61.986 61.986 61.579 0.407 RESID 15 (T): CB 70.339 70.339 69.712 0.627 RESID 15 (T): H 8.759 8.759 8.281 0.478 RESID 16 (L): N 125.874 125.874 127.684 -1.810 RESID 16 (L): HA 4.770 4.770 4.883 -0.113 RESID 16 (L): CA 53.222 53.222 53.619 -0.397 RESID 16 (L): CB 45.322 45.322 46.215 -0.894 RESID 16 (L): H 8.551 8.551 8.382 0.169 RESID 17 (T): N 117.080 117.080 118.382 -1.302 RESID 17 (T): HA 4.629 4.629 5.257 -0.628 RESID 17 (T): CA 61.950 61.950 61.580 0.370 RESID 17 (T): CB 69.202 69.202 69.410 -0.208 RESID 17 (T): H 8.342 8.342 8.191 0.151 RESID 18 (V): N 116.699 116.699 118.288 -1.589 RESID 18 (V): HA 3.910 3.910 4.626 -0.716 RESID 18 (V): CA 58.565 58.565 59.728 -1.163 RESID 18 (V): CB 35.910 35.910 34.461 1.449 RESID 18 (V): H 8.131 8.131 8.374 -0.243 RESID 19 (T): N 110.389 110.389 108.481 1.908 RESID 19 (T): HA 4.807 4.807 4.620 0.187 RESID 19 (T): CA 58.916 58.916 58.441 0.475 RESID 19 (T): CB 68.674 68.674 70.135 -1.461 RESID 19 (T): H 6.219 6.219 7.579 -1.360 RESID 20 (P): HA 4.382 4.382 3.935 0.447 RESID 20 (P): CA 65.110 65.110 64.598 0.512 RESID 20 (P): CB 31.996 31.996 32.051 -0.055 RESID 21 (E): N 113.087 113.087 116.530 -3.443 RESID 21 (E): HA 4.350 4.350 4.310 0.040 RESID 21 (E): CA 56.513 56.513 55.655 0.858 RESID 21 (E): CB 29.153 29.153 29.412 -0.259 RESID 21 (E): H 7.960 7.960 8.056 -0.096 RESID 22 (F): N 123.828 123.828 117.377 6.451 RESID 22 (F): HA 4.518 4.518 4.906 -0.388 RESID 22 (F): CA 58.778 58.778 54.050 4.728 RESID 22 (F): CB 40.224 40.224 39.143 1.081 RESID 22 (F): H 7.724 7.724 7.796 -0.072 RESID 23 (T): N 114.031 114.031 110.936 3.095 RESID 23 (T): HA 4.791 4.791 4.543 0.248 RESID 23 (T): CA 60.340 60.340 60.064 0.276 RESID 23 (T): CB 71.791 71.791 72.148 -0.357 RESID 23 (T): H 8.504 8.504 7.964 0.540 RESID 24 (V): N 122.541 122.541 120.517 2.024 RESID 24 (V): HA 3.427 3.427 3.533 -0.106 RESID 24 (V): CA 66.745 66.745 66.582 0.163 RESID 24 (V): CB 30.735 30.735 31.347 -0.612 RESID 24 (V): H 8.918 8.918 8.185 0.733 RESID 25 (K): N 121.079 121.079 119.404 1.675 RESID 25 (K): HA 3.912 3.912 3.977 -0.065 RESID 25 (K): CA 59.950 59.950 59.686 0.264 RESID 25 (K): CB 32.824 32.824 32.102 0.722 RESID 25 (K): H 8.622 8.622 8.256 0.366 RESID 26 (E): N 118.646 118.646 119.949 -1.303 RESID 26 (E): HA 3.859 3.859 4.358 -0.499 RESID 26 (E): CA 59.012 59.012 58.969 0.043 RESID 26 (E): CB 29.344 29.344 29.689 -0.345 RESID 26 (E): H 7.734 7.734 7.620 0.114 RESID 27 (L): N 122.155 122.155 119.984 2.171 RESID 27 (L): HA 4.136 4.136 4.148 -0.012 RESID 27 (L): CA 58.226 58.226 57.697 0.529 RESID 27 (L): CB 41.986 41.986 41.980 0.007 RESID 27 (L): H 8.000 8.000 7.716 0.284 RESID 28 (A): N 121.362 121.362 120.352 1.010 RESID 28 (A): HA 3.837 3.837 4.099 -0.262 RESID 28 (A): CA 55.872 55.872 54.940 0.932 RESID 28 (A): CB 17.902 17.902 18.341 -0.439 RESID 28 (A): H 8.899 8.899 7.660 1.239 RESID 29 (E): N 116.582 116.582 117.534 -0.952 RESID 29 (E): HA 3.814 3.814 4.089 -0.275 RESID 29 (E): CA 59.849 59.849 58.561 1.288 RESID 29 (E): CB 29.185 29.185 29.298 -0.113 RESID 29 (E): H 8.437 8.437 7.881 0.556 RESID 30 (E): N 121.430 121.430 120.292 1.138 RESID 30 (E): HA 4.293 4.293 4.178 0.115 RESID 30 (E): CA 58.829 58.829 59.213 -0.384 RESID 30 (E): CB 28.720 28.720 29.631 -0.912 RESID 30 (E): H 7.877 7.877 7.785 0.092 RESID 31 (I): N 119.644 119.644 120.191 -0.547 RESID 31 (I): HA 3.289 3.289 3.891 -0.602 RESID 31 (I): CA 65.937 65.937 63.209 2.728 RESID 31 (I): CB 38.338 38.338 38.133 0.205 RESID 31 (I): H 8.438 8.438 7.495 0.943 RESID 32 (A): N 120.190 120.190 121.708 -1.518 RESID 32 (A): HA 3.637 3.637 4.146 -0.509 RESID 32 (A): CA 56.071 56.071 54.696 1.375 RESID 32 (A): CB 17.287 17.287 18.235 -0.948 RESID 32 (A): H 8.609 8.609 7.670 0.939 RESID 33 (R): N 116.846 116.846 117.680 -0.834 RESID 33 (R): HA 4.085 4.085 4.055 0.030 RESID 33 (R): CA 59.367 59.367 58.893 0.474 RESID 33 (R): CB 30.575 30.575 30.412 0.163 RESID 33 (R): H 7.817 7.817 7.600 0.217 RESID 34 (R): N 118.212 118.212 117.174 1.038 RESID 34 (R): HA 4.078 4.078 4.236 -0.158 RESID 34 (R): CA 58.321 58.321 57.946 0.375 RESID 34 (R): CB 29.771 29.771 30.156 -0.385 RESID 34 (R): H 7.922 7.922 8.017 -0.095 RESID 35 (L): N 115.523 115.523 118.406 -2.883 RESID 35 (L): HA 4.426 4.426 4.507 -0.081 RESID 35 (L): CA 54.601 54.601 55.110 -0.509 RESID 35 (L): CB 42.895 42.895 42.910 -0.015 RESID 35 (L): H 7.999 7.999 7.530 0.469 RESID 36 (G): N 110.277 110.277 108.087 2.190 RESID 36 (G): CA 46.906 46.906 45.304 1.602 RESID 36 (G): H 7.864 7.864 7.940 -0.076 RESID 37 (L): N 119.310 119.310 118.179 1.131 RESID 37 (L): HA 4.691 4.691 4.636 0.055 RESID 37 (L): CA 52.642 52.642 53.477 -0.835 RESID 37 (L): CB 45.355 45.355 45.042 0.313 RESID 37 (L): H 8.025 8.025 7.669 0.356 RESID 38 (S): N 115.906 115.906 114.542 1.364 RESID 38 (S): HA 4.955 4.955 4.961 -0.006 RESID 38 (S): CA 55.376 55.376 55.287 0.089 RESID 38 (S): CB 63.732 63.732 64.062 -0.330 RESID 38 (S): H 8.662 8.662 8.341 0.321 RESID 39 (P): HA 3.976 3.976 4.281 -0.305 RESID 39 (P): CA 65.434 65.434 64.492 0.942 RESID 39 (P): CB 31.527 31.527 32.143 -0.616 RESID 40 (E): N 115.609 115.609 114.704 0.905 RESID 40 (E): HA 4.115 4.115 4.217 -0.102 RESID 40 (E): CA 57.861 57.861 57.300 0.561 RESID 40 (E): CB 28.842 28.842 29.359 -0.517 RESID 40 (E): H 8.455 8.455 8.251 0.204 RESID 41 (D): N 118.239 118.239 117.286 0.953 RESID 41 (D): HA 4.711 4.711 4.809 -0.098 RESID 41 (D): CA 54.862 54.862 55.742 -0.880 RESID 41 (D): CB 41.920 41.920 43.115 -1.196 RESID 41 (D): H 7.814 7.814 7.897 -0.083 RESID 42 (I): N 116.579 116.579 120.060 -3.481 RESID 42 (I): HA 4.305 4.305 4.093 0.212 RESID 42 (I): CA 60.232 60.232 61.577 -1.345 RESID 42 (I): CB 39.070 39.070 38.595 0.475 RESID 42 (I): H 7.069 7.069 7.327 -0.258 RESID 43 (K): N 128.374 128.374 126.603 1.771 RESID 43 (K): HA 4.489 4.489 4.702 -0.213 RESID 43 (K): CA 54.924 54.924 54.794 0.130 RESID 43 (K): CB 35.322 35.322 35.908 -0.586 RESID 43 (K): H 8.709 8.709 8.226 0.483 RESID 44 (L): N 126.700 126.700 126.062 0.638 RESID 44 (L): HA 5.368 5.368 4.520 0.848 RESID 44 (L): CA 52.839 52.839 54.792 -1.953 RESID 44 (L): CB 44.529 44.529 43.469 1.060 RESID 44 (L): H 8.929 8.929 8.727 0.202 RESID 45 (T): N 112.945 112.945 118.594 -5.649 RESID 45 (T): HA 5.282 5.282 4.967 0.315 RESID 45 (T): CA 59.240 59.240 61.331 -2.091 RESID 45 (T): CB 72.146 72.146 70.448 1.698 RESID 45 (T): H 8.846 8.846 8.200 0.646 RESID 46 (H): N 120.347 120.347 124.477 -4.130 RESID 46 (H): HA 4.956 4.956 4.818 0.138 RESID 46 (H): CA 55.757 55.757 55.964 -0.207 RESID 46 (H): CB 34.673 34.673 33.026 1.647 RESID 46 (H): H 8.620 8.620 9.132 -0.512 RESID 47 (N): N 128.187 128.187 125.540 2.647 RESID 47 (N): HA 4.178 4.178 4.427 -0.249 RESID 47 (N): CA 53.481 53.481 53.603 -0.122 RESID 47 (N): CB 36.888 36.888 38.122 -1.234 RESID 47 (N): H 9.136 9.136 8.996 0.140 RESID 48 (G): N 103.028 103.028 102.485 0.543 RESID 48 (G): CA 45.279 45.279 44.922 0.357 RESID 48 (G): H 8.633 8.633 8.231 0.402 RESID 49 (K): N 121.730 121.730 122.315 -0.585 RESID 49 (K): HA 4.572 4.572 4.676 -0.104 RESID 49 (K): CA 54.677 54.677 55.171 -0.494 RESID 49 (K): CB 33.823 33.823 34.150 -0.327 RESID 49 (K): H 7.790 7.790 7.693 0.097 RESID 50 (T): N 121.190 121.190 113.595 7.595 RESID 50 (T): HA 4.254 4.254 5.065 -0.811 RESID 50 (T): CA 63.304 63.304 60.830 2.474 RESID 50 (T): CB 68.732 68.732 70.230 -1.498 RESID 50 (T): H 8.735 8.735 8.332 0.403 RESID 51 (L): N 127.406 127.406 122.559 4.847 RESID 51 (L): HA 3.973 3.973 4.163 -0.190 RESID 51 (L): CA 54.125 54.125 54.168 -0.043 RESID 51 (L): CB 41.715 41.715 43.473 -1.758 RESID 51 (L): H 8.586 8.586 8.000 0.586 RESID 52 (D): N 126.711 126.711 124.549 2.162 RESID 52 (D): HA 4.840 4.840 4.889 -0.049 RESID 52 (D): CA 51.377 51.377 51.778 -0.401 RESID 52 (D): CB 43.019 43.019 43.115 -0.096 RESID 52 (D): H 8.974 8.974 7.953 1.021 RESID 53 (P): HA 4.095 4.095 4.348 -0.253 RESID 53 (P): CA 64.240 64.240 64.343 -0.103 RESID 53 (P): CB 33.077 33.077 32.085 0.992 RESID 54 (S): N 110.024 110.024 113.672 -3.648 RESID 54 (S): HA 4.330 4.330 4.340 -0.010 RESID 54 (S): CA 59.971 59.971 59.943 0.028 RESID 54 (S): CB 63.881 63.881 63.420 0.461 RESID 54 (S): H 8.643 8.643 7.922 0.721 RESID 55 (L): N 123.514 123.514 120.411 3.103 RESID 55 (L): HA 4.645 4.645 4.500 0.145 RESID 55 (L): CA 50.579 50.579 54.147 -3.568 RESID 55 (L): CB 43.928 43.928 43.275 0.653 RESID 55 (L): H 7.722 7.722 7.359 0.363 RESID 56 (T): N 107.845 107.845 109.848 -2.003 RESID 56 (T): HA 4.921 4.921 4.498 0.423 RESID 56 (T): CA 60.266 60.266 61.147 -0.881 RESID 56 (T): CB 71.553 71.553 70.534 1.019 RESID 56 (T): H 8.335 8.335 8.123 0.212 RESID 57 (L): N 118.354 118.354 120.387 -2.033 RESID 57 (L): HA 3.992 3.992 4.390 -0.398 RESID 57 (L): CA 58.658 58.658 56.792 1.865 RESID 57 (L): CB 39.774 39.774 41.492 -1.718 RESID 57 (L): H 8.117 8.117 8.058 0.059 RESID 58 (A): N 120.467 120.467 120.477 -0.010 RESID 58 (A): HA 4.075 4.075 4.353 -0.278 RESID 58 (A): CA 55.047 55.047 54.335 0.712 RESID 58 (A): CB 18.267 18.267 18.607 -0.340 RESID 58 (A): H 8.730 8.730 8.398 0.332 RESID 59 (E): N 119.907 119.907 117.338 2.569 RESID 59 (E): HA 3.935 3.935 4.190 -0.255 RESID 59 (E): CA 58.914 58.914 57.575 1.339 RESID 59 (E): CB 29.623 29.623 29.655 -0.032 RESID 59 (E): H 7.890 7.890 8.367 -0.477 RESID 60 (Y): N 116.582 116.582 118.566 -1.984 RESID 60 (Y): HA 4.554 4.554 4.394 0.160 RESID 60 (Y): CA 59.463 59.463 58.936 0.527 RESID 60 (Y): CB 40.288 40.288 39.240 1.048 RESID 60 (Y): H 7.448 7.448 7.517 -0.069 RESID 61 (G): N 109.141 109.141 107.841 1.300 RESID 61 (G): CA 46.380 46.380 44.938 1.442 RESID 61 (G): H 8.067 8.067 7.944 0.123 RESID 62 (I): N 120.506 120.506 121.609 -1.103 RESID 62 (I): HA 3.614 3.614 4.377 -0.763 RESID 62 (I): CA 61.392 61.392 60.637 0.755 RESID 62 (I): CB 36.445 36.445 38.875 -2.430 RESID 62 (I): H 7.416 7.416 7.682 -0.266 RESID 63 (T): N 117.984 117.984 118.903 -0.919 RESID 63 (T): HA 4.528 4.528 4.903 -0.375 RESID 63 (T): CA 58.942 58.942 58.613 0.329 RESID 63 (T): CB 68.304 68.304 69.508 -1.204 RESID 63 (T): H 7.408 7.408 8.328 -0.920 RESID 64 (P): HA 4.237 4.237 4.345 -0.108 RESID 64 (P): CA 64.568 64.568 63.218 1.350 RESID 64 (P): CB 31.861 31.861 31.752 0.110 RESID 65 (G): N 112.539 112.539 112.415 0.124 RESID 65 (G): CA 44.719 44.719 44.976 -0.257 RESID 65 (G): H 9.286 9.286 8.267 1.019 RESID 66 (S): N 116.523 116.523 115.585 0.938 RESID 66 (S): HA 4.535 4.535 4.874 -0.339 RESID 66 (S): CA 60.415 60.415 56.557 3.858 RESID 66 (S): CB 64.604 64.604 64.831 -0.227 RESID 66 (S): H 7.822 7.822 8.013 -0.191 RESID 67 (T): N 118.238 118.238 115.933 2.305 RESID 67 (T): HA 5.342 5.342 4.479 0.863 RESID 67 (T): CA 62.059 62.059 61.660 0.399 RESID 67 (T): CB 70.858 70.858 69.206 1.652 RESID 67 (T): H 8.715 8.715 8.262 0.453 RESID 68 (I): N 126.891 126.891 126.107 0.784 RESID 68 (I): HA 4.761 4.761 4.342 0.419 RESID 68 (I): CA 59.434 59.434 59.094 0.340 RESID 68 (I): CB 40.783 40.783 39.390 1.393 RESID 68 (I): H 9.097 9.097 8.098 0.999 RESID 69 (T): N 120.333 120.333 120.739 -0.406 RESID 69 (T): HA 4.566 4.566 4.659 -0.093 RESID 69 (T): CA 63.014 63.014 61.504 1.510 RESID 69 (T): CB 70.043 70.043 69.257 0.786 RESID 69 (T): H 8.903 8.903 8.490 0.413 RESID 70 (L): N 126.490 126.490 127.948 -1.458 RESID 70 (L): HA 4.984 4.984 4.636 0.348 RESID 70 (L): CA 54.088 54.088 54.056 0.032 RESID 70 (L): CB 44.772 44.772 44.632 0.140 RESID 70 (L): H 8.191 8.191 8.143 0.048 RESID 71 (E): N 125.912 125.912 124.417 1.495 RESID 71 (E): HA 4.505 4.505 4.772 -0.267 RESID 71 (E): CA 54.828 54.828 55.242 -0.414 RESID 71 (E): CB 33.391 33.391 33.132 0.259 RESID 71 (E): H 9.089 9.089 8.163 0.926 RESID 72 (I): N 123.229 123.229 122.553 0.676 RESID 72 (I): HA 4.570 4.570 4.340 0.230 RESID 72 (I): CA 59.629 59.629 60.060 -0.431 RESID 72 (I): CB 38.376 38.376 40.360 -1.984 RESID 72 (I): H 8.526 8.526 8.453 0.073 RESID 73 (K): N 129.392 129.392 125.713 3.679 RESID 73 (K): HA 4.178 4.178 4.525 -0.347 RESID 73 (K): CA 56.564 56.564 55.727 0.837 RESID 73 (K): CB 33.320 33.320 33.347 -0.027 RESID 73 (K): H 8.837 8.837 8.547 0.290 RESID 74 (K): N 123.476 123.476 123.501 -0.025 RESID 74 (K): HA 4.255 4.255 4.481 -0.226 RESID 74 (K): CA 56.000 56.000 55.738 0.262 RESID 74 (K): CB 33.223 33.223 33.777 -0.554 RESID 74 (K): H 8.266 8.266 8.496 -0.230 RESID 75 (K): N 124.450 124.450 121.959 2.491 RESID 75 (K): HA 4.245 4.245 4.552 -0.307 RESID 75 (K): CA 56.677 56.677 56.197 0.480 RESID 75 (K): CB 32.876 32.876 33.284 -0.408 RESID 75 (K): H 8.572 8.572 8.714 -0.142 RESID 76 (G): N 110.666 110.666 109.769 0.897 RESID 76 (G): CA 45.330 45.330 44.309 1.021 RESID 76 (G): H 8.549 8.549 8.540 0.009 RESID 77 (G): N 108.740 108.740 107.979 0.761 RESID 77 (G): CA 45.300 45.300 45.770 -0.470 RESID 77 (G): H 8.332 8.332 8.980 -0.648 RESID 78 (L): N 121.371 121.371 121.006 0.365 RESID 78 (L): HA 4.263 4.263 4.792 -0.529 RESID 78 (L): CA 55.127 55.127 55.436 -0.309 RESID 78 (L): CB 42.290 42.290 43.295 -1.005 RESID 78 (L): H 8.165 8.165 8.181 -0.016 N HA C CA CB H RESID 3 (T): -2.853 -0.034 ----- -1.168 1.609 0.220 RESID 4 (I): -0.689 -0.148 ----- -0.276 0.722 0.051 RESID 5 (N): 0.002 -0.338 ----- -0.067 -0.513 0.298 RESID 6 (I): -2.553 0.627 ----- -2.653 -0.234 1.063 RESID 7 (T): 0.591 -0.225 ----- 0.188 -0.425 0.733 RESID 8 (L): 0.873 -0.282 ----- 1.756 -4.354 0.982 RESID 9 (P): ----- 0.041 ----- 0.104 0.403 ----- RESID 10 (D): -3.908 -0.145 ----- -1.410 -1.012 -0.463 RESID 11 (G): 1.896 ----- ----- 0.221 ----- 0.554 RESID 12 (K): 2.593 -0.357 ----- 1.564 -0.623 0.016 RESID 13 (T): 1.371 -0.089 ----- 1.309 0.414 0.088 RESID 14 (L): 5.092 -0.078 ----- -0.789 -0.294 1.076 RESID 15 (T): 4.598 -0.219 ----- 0.407 0.627 0.478 RESID 16 (L): -1.810 -0.113 ----- -0.397 -0.894 0.169 RESID 17 (T): -1.302 -0.628 ----- 0.370 -0.208 0.151 RESID 18 (V): -1.589 -0.716 ----- -1.163 1.449 -0.243 RESID 19 (T): 1.908 0.187 ----- 0.475 -1.461 -1.360 RESID 20 (P): ----- 0.447 ----- 0.512 -0.055 ----- RESID 21 (E): -3.443 0.040 ----- 0.858 -0.259 -0.096 RESID 22 (F): 6.451 -0.388 ----- 4.728 1.081 -0.072 RESID 23 (T): 3.095 0.248 ----- 0.276 -0.357 0.540 RESID 24 (V): 2.024 -0.106 ----- 0.163 -0.612 0.733 RESID 25 (K): 1.675 -0.065 ----- 0.264 0.722 0.366 RESID 26 (E): -1.303 -0.499 ----- 0.043 -0.345 0.114 RESID 27 (L): 2.171 -0.012 ----- 0.529 0.007 0.284 RESID 28 (A): 1.010 -0.262 ----- 0.932 -0.439 1.239 RESID 29 (E): -0.952 -0.275 ----- 1.288 -0.113 0.556 RESID 30 (E): 1.138 0.115 ----- -0.384 -0.912 0.092 RESID 31 (I): -0.547 -0.602 ----- 2.728 0.205 0.943 RESID 32 (A): -1.518 -0.509 ----- 1.375 -0.948 0.939 RESID 33 (R): -0.834 0.030 ----- 0.474 0.163 0.217 RESID 34 (R): 1.038 -0.158 ----- 0.375 -0.385 -0.095 RESID 35 (L): -2.883 -0.081 ----- -0.509 -0.015 0.469 RESID 36 (G): 2.190 ----- ----- 1.602 ----- -0.076 RESID 37 (L): 1.131 0.055 ----- -0.835 0.313 0.356 RESID 38 (S): 1.364 -0.006 ----- 0.089 -0.330 0.321 RESID 39 (P): ----- -0.305 ----- 0.942 -0.616 ----- RESID 40 (E): 0.905 -0.102 ----- 0.561 -0.517 0.204 RESID 41 (D): 0.953 -0.098 ----- -0.880 -1.196 -0.083 RESID 42 (I): -3.481 0.212 ----- -1.345 0.475 -0.258 RESID 43 (K): 1.771 -0.213 ----- 0.130 -0.586 0.483 RESID 44 (L): 0.638 0.848 ----- -1.953 1.060 0.202 RESID 45 (T): -5.649 0.315 ----- -2.091 1.698 0.646 RESID 46 (H): -4.130 0.138 ----- -0.207 1.647 -0.512 RESID 47 (N): 2.647 -0.249 ----- -0.122 -1.234 0.140 RESID 48 (G): 0.543 ----- ----- 0.357 ----- 0.402 RESID 49 (K): -0.585 -0.104 ----- -0.494 -0.327 0.097 RESID 50 (T): 7.595 -0.811 ----- 2.474 -1.498 0.403 RESID 51 (L): 4.847 -0.190 ----- -0.043 -1.758 0.586 RESID 52 (D): 2.162 -0.049 ----- -0.401 -0.096 1.021 RESID 53 (P): ----- -0.253 ----- -0.103 0.992 ----- RESID 54 (S): -3.648 -0.010 ----- 0.028 0.461 0.721 RESID 55 (L): 3.103 0.145 ----- -3.568 0.653 0.363 RESID 56 (T): -2.003 0.423 ----- -0.881 1.019 0.212 RESID 57 (L): -2.033 -0.398 ----- 1.865 -1.718 0.059 RESID 58 (A): -0.010 -0.278 ----- 0.712 -0.340 0.332 RESID 59 (E): 2.569 -0.255 ----- 1.339 -0.032 -0.477 RESID 60 (Y): -1.984 0.160 ----- 0.527 1.048 -0.069 RESID 61 (G): 1.300 ----- ----- 1.442 ----- 0.123 RESID 62 (I): -1.103 -0.763 ----- 0.755 -2.430 -0.266 RESID 63 (T): -0.919 -0.375 ----- 0.329 -1.204 -0.920 RESID 64 (P): ----- -0.108 ----- 1.350 0.110 ----- RESID 65 (G): 0.124 ----- ----- -0.257 ----- 1.019 RESID 66 (S): 0.938 -0.339 ----- 3.858 -0.227 -0.191 RESID 67 (T): 2.305 0.863 ----- 0.399 1.652 0.453 RESID 68 (I): 0.784 0.419 ----- 0.340 1.393 0.999 RESID 69 (T): -0.406 -0.093 ----- 1.510 0.786 0.413 RESID 70 (L): -1.458 0.348 ----- 0.032 0.140 0.048 RESID 71 (E): 1.495 -0.267 ----- -0.414 0.259 0.926 RESID 72 (I): 0.676 0.230 ----- -0.431 -1.984 0.073 RESID 73 (K): 3.679 -0.347 ----- 0.837 -0.027 0.290 RESID 74 (K): -0.025 -0.226 ----- 0.262 -0.554 -0.230 RESID 75 (K): 2.491 -0.307 ----- 0.480 -0.408 -0.142 RESID 76 (G): 0.897 ----- ----- 1.021 ----- 0.009 RESID 77 (G): 0.761 ----- ----- -0.470 ----- -0.648 RESID 78 (L): 0.365 -0.529 ----- -0.309 -1.005 -0.016 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 72 Average Difference: -0.515 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 84 Average Difference: 0.044 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 77 Average Difference: -0.265 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 70 Average Difference: 0.176 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 72 Average Difference: -0.239 +/- 0.481 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.176 4.531 RESID 2 (D): HA 4.798 4.798 4.354 0.444 RESID 2 (D): CA 54.249 54.249 55.830 -1.581 RESID 2 (D): CB 42.163 42.163 40.166 1.997 RESID 2 (D): H 8.479 8.479 8.642 -0.163 RESID 3 (T): N 109.876 109.876 108.228 1.648 RESID 3 (T): HA 5.324 5.324 5.330 -0.006 RESID 3 (T): CA 59.553 59.553 60.114 -0.561 RESID 3 (T): CB 72.235 72.235 70.744 1.491 RESID 3 (T): H 7.857 7.857 7.367 0.490 RESID 4 (I): N 115.792 115.792 117.425 -1.633 RESID 4 (I): HA 4.464 4.464 4.650 -0.186 RESID 4 (I): CA 59.314 59.314 59.174 0.140 RESID 4 (I): CB 41.940 41.940 41.232 0.708 RESID 4 (I): H 8.665 8.665 9.009 -0.344 RESID 5 (N): N 119.913 119.913 120.127 -0.214 RESID 5 (N): HA 5.438 5.438 5.856 -0.418 RESID 5 (N): CA 51.594 51.594 51.534 0.060 RESID 5 (N): CB 41.031 41.031 41.553 -0.522 RESID 5 (N): H 8.457 8.457 8.053 0.404 RESID 6 (I): N 122.674 122.674 122.382 0.292 RESID 6 (I): HA 5.035 5.035 4.444 0.591 RESID 6 (I): CA 57.857 57.857 60.892 -3.034 RESID 6 (I): CB 38.947 38.947 40.827 -1.880 RESID 6 (I): H 9.426 9.426 8.229 1.197 RESID 7 (T): N 124.398 124.398 124.148 0.250 RESID 7 (T): HA 4.512 4.512 4.956 -0.444 RESID 7 (T): CA 62.639 62.639 61.524 1.115 RESID 7 (T): CB 69.074 69.074 68.471 0.603 RESID 7 (T): H 9.152 9.152 8.653 0.499 RESID 8 (L): N 127.909 127.909 124.873 3.036 RESID 8 (L): HA 4.601 4.601 5.327 -0.726 RESID 8 (L): CA 53.537 53.537 51.794 1.743 RESID 8 (L): CB 39.928 39.928 41.095 -1.167 RESID 8 (L): H 8.992 8.992 7.730 1.262 RESID 9 (P): HA 4.419 4.419 4.234 0.185 RESID 9 (P): CA 65.184 65.184 65.469 -0.285 RESID 9 (P): CB 31.999 31.999 31.496 0.503 RESID 10 (D): N 113.521 113.521 116.396 -2.875 RESID 10 (D): HA 4.490 4.490 4.529 -0.039 RESID 10 (D): CA 53.129 53.129 54.692 -1.563 RESID 10 (D): CB 39.986 39.986 40.673 -0.687 RESID 10 (D): H 7.678 7.678 8.126 -0.448 RESID 11 (G): N 108.658 108.658 107.265 1.393 RESID 11 (G): CA 45.218 45.218 44.870 0.348 RESID 11 (G): H 8.376 8.376 7.892 0.484 RESID 12 (K): N 121.449 121.449 120.907 0.542 RESID 12 (K): HA 4.331 4.331 4.560 -0.229 RESID 12 (K): CA 56.660 56.660 55.812 0.848 RESID 12 (K): CB 33.199 33.199 33.279 -0.080 RESID 12 (K): H 7.766 7.766 7.990 -0.224 RESID 13 (T): N 113.928 113.928 111.322 2.606 RESID 13 (T): HA 5.193 5.193 5.576 -0.383 RESID 13 (T): CA 61.734 61.734 60.258 1.476 RESID 13 (T): CB 71.481 71.481 71.431 0.050 RESID 13 (T): H 8.248 8.248 8.141 0.107 RESID 14 (L): N 128.446 128.446 122.301 6.145 RESID 14 (L): HA 4.739 4.739 4.762 -0.023 RESID 14 (L): CA 53.403 53.403 54.337 -0.934 RESID 14 (L): CB 45.480 45.480 46.286 -0.806 RESID 14 (L): H 9.270 9.270 8.231 1.039 RESID 15 (T): N 123.048 123.048 118.766 4.282 RESID 15 (T): HA 5.191 5.191 5.167 0.024 RESID 15 (T): CA 61.986 61.986 61.800 0.186 RESID 15 (T): CB 70.339 70.339 69.442 0.897 RESID 15 (T): H 8.759 8.759 8.254 0.505 RESID 16 (L): N 125.874 125.874 127.999 -2.125 RESID 16 (L): HA 4.770 4.770 4.837 -0.067 RESID 16 (L): CA 53.222 53.222 53.596 -0.374 RESID 16 (L): CB 45.322 45.322 46.675 -1.353 RESID 16 (L): H 8.551 8.551 8.674 -0.123 RESID 17 (T): N 117.080 117.080 117.636 -0.556 RESID 17 (T): HA 4.629 4.629 5.289 -0.660 RESID 17 (T): CA 61.950 61.950 60.640 1.310 RESID 17 (T): CB 69.202 69.202 69.233 -0.031 RESID 17 (T): H 8.342 8.342 8.346 -0.004 RESID 18 (V): N 116.699 116.699 120.876 -4.177 RESID 18 (V): HA 3.910 3.910 4.119 -0.209 RESID 18 (V): CA 58.565 58.565 59.093 -0.528 RESID 18 (V): CB 35.910 35.910 34.178 1.732 RESID 18 (V): H 8.131 8.131 7.795 0.336 RESID 19 (T): N 110.389 110.389 108.685 1.704 RESID 19 (T): HA 4.807 4.807 4.908 -0.101 RESID 19 (T): CA 58.916 58.916 58.454 0.462 RESID 19 (T): CB 68.674 68.674 70.499 -1.824 RESID 19 (T): H 6.219 6.219 7.699 -1.480 RESID 20 (P): HA 4.382 4.382 4.401 -0.019 RESID 20 (P): CA 65.110 65.110 64.594 0.516 RESID 20 (P): CB 31.996 31.996 31.987 0.009 RESID 21 (E): N 113.087 113.087 115.969 -2.882 RESID 21 (E): HA 4.350 4.350 4.345 0.005 RESID 21 (E): CA 56.513 56.513 56.013 0.500 RESID 21 (E): CB 29.153 29.153 29.780 -0.627 RESID 21 (E): H 7.960 7.960 8.262 -0.302 RESID 22 (F): N 123.828 123.828 119.914 3.914 RESID 22 (F): HA 4.518 4.518 4.737 -0.219 RESID 22 (F): CA 58.778 58.778 58.221 0.557 RESID 22 (F): CB 40.224 40.224 40.274 -0.050 RESID 22 (F): H 7.724 7.724 7.729 -0.005 RESID 23 (T): N 114.031 114.031 112.997 1.034 RESID 23 (T): HA 4.791 4.791 4.444 0.347 RESID 23 (T): CA 60.340 60.340 60.551 -0.211 RESID 23 (T): CB 71.791 71.791 71.103 0.688 RESID 23 (T): H 8.504 8.504 7.862 0.642 RESID 24 (V): N 122.541 122.541 121.049 1.492 RESID 24 (V): HA 3.427 3.427 3.718 -0.291 RESID 24 (V): CA 66.745 66.745 66.881 -0.136 RESID 24 (V): CB 30.735 30.735 31.292 -0.557 RESID 24 (V): H 8.918 8.918 8.299 0.619 RESID 25 (K): N 121.079 121.079 119.317 1.762 RESID 25 (K): HA 3.912 3.912 4.008 -0.096 RESID 25 (K): CA 59.950 59.950 59.660 0.291 RESID 25 (K): CB 32.824 32.824 32.126 0.698 RESID 25 (K): H 8.622 8.622 8.300 0.322 RESID 26 (E): N 118.646 118.646 120.828 -2.182 RESID 26 (E): HA 3.859 3.859 4.372 -0.513 RESID 26 (E): CA 59.012 59.012 59.119 -0.107 RESID 26 (E): CB 29.344 29.344 29.552 -0.208 RESID 26 (E): H 7.734 7.734 7.491 0.243 RESID 27 (L): N 122.155 122.155 120.583 1.572 RESID 27 (L): HA 4.136 4.136 4.286 -0.150 RESID 27 (L): CA 58.226 58.226 57.801 0.425 RESID 27 (L): CB 41.986 41.986 42.234 -0.248 RESID 27 (L): H 8.000 8.000 8.374 -0.374 RESID 28 (A): N 121.362 121.362 120.239 1.123 RESID 28 (A): HA 3.837 3.837 4.070 -0.233 RESID 28 (A): CA 55.872 55.872 55.047 0.825 RESID 28 (A): CB 17.902 17.902 18.245 -0.344 RESID 28 (A): H 8.899 8.899 7.841 1.058 RESID 29 (E): N 116.582 116.582 118.014 -1.432 RESID 29 (E): HA 3.814 3.814 4.043 -0.229 RESID 29 (E): CA 59.849 59.849 58.847 1.002 RESID 29 (E): CB 29.185 29.185 29.155 0.030 RESID 29 (E): H 8.437 8.437 7.949 0.488 RESID 30 (E): N 121.430 121.430 120.307 1.123 RESID 30 (E): HA 4.293 4.293 4.176 0.117 RESID 30 (E): CA 58.829 58.829 58.961 -0.132 RESID 30 (E): CB 28.720 28.720 29.961 -1.241 RESID 30 (E): H 7.877 7.877 7.719 0.158 RESID 31 (I): N 119.644 119.644 120.239 -0.595 RESID 31 (I): HA 3.289 3.289 3.857 -0.568 RESID 31 (I): CA 65.937 65.937 63.336 2.601 RESID 31 (I): CB 38.338 38.338 38.187 0.151 RESID 31 (I): H 8.438 8.438 7.530 0.908 RESID 32 (A): N 120.190 120.190 121.585 -1.395 RESID 32 (A): HA 3.637 3.637 4.137 -0.500 RESID 32 (A): CA 56.071 56.071 54.612 1.459 RESID 32 (A): CB 17.287 17.287 18.255 -0.967 RESID 32 (A): H 8.609 8.609 7.861 0.748 RESID 33 (R): N 116.846 116.846 117.625 -0.779 RESID 33 (R): HA 4.085 4.085 4.044 0.041 RESID 33 (R): CA 59.367 59.367 59.051 0.316 RESID 33 (R): CB 30.575 30.575 30.409 0.166 RESID 33 (R): H 7.817 7.817 7.674 0.143 RESID 34 (R): N 118.212 118.212 117.121 1.091 RESID 34 (R): HA 4.078 4.078 4.232 -0.154 RESID 34 (R): CA 58.321 58.321 57.883 0.438 RESID 34 (R): CB 29.771 29.771 30.129 -0.358 RESID 34 (R): H 7.922 7.922 7.959 -0.037 RESID 35 (L): N 115.523 115.523 117.409 -1.886 RESID 35 (L): HA 4.426 4.426 4.453 -0.027 RESID 35 (L): CA 54.601 54.601 54.754 -0.152 RESID 35 (L): CB 42.895 42.895 42.794 0.101 RESID 35 (L): H 7.999 7.999 7.480 0.519 RESID 36 (G): N 110.277 110.277 107.926 2.351 RESID 36 (G): CA 46.906 46.906 45.234 1.672 RESID 36 (G): H 7.864 7.864 8.037 -0.173 RESID 37 (L): N 119.310 119.310 117.857 1.453 RESID 37 (L): HA 4.691 4.691 4.680 0.011 RESID 37 (L): CA 52.642 52.642 53.341 -0.699 RESID 37 (L): CB 45.355 45.355 45.332 0.023 RESID 37 (L): H 8.025 8.025 7.565 0.460 RESID 38 (S): N 115.906 115.906 112.940 2.966 RESID 38 (S): HA 4.955 4.955 4.930 0.025 RESID 38 (S): CA 55.376 55.376 55.228 0.148 RESID 38 (S): CB 63.732 63.732 63.930 -0.198 RESID 38 (S): H 8.662 8.662 8.219 0.443 RESID 39 (P): HA 3.976 3.976 4.256 -0.280 RESID 39 (P): CA 65.434 65.434 64.362 1.071 RESID 39 (P): CB 31.527 31.527 32.026 -0.499 RESID 40 (E): N 115.609 115.609 115.369 0.240 RESID 40 (E): HA 4.115 4.115 4.214 -0.099 RESID 40 (E): CA 57.861 57.861 57.347 0.514 RESID 40 (E): CB 28.842 28.842 29.359 -0.517 RESID 40 (E): H 8.455 8.455 8.525 -0.070 RESID 41 (D): N 118.239 118.239 118.437 -0.198 RESID 41 (D): HA 4.711 4.711 4.751 -0.040 RESID 41 (D): CA 54.862 54.862 55.386 -0.524 RESID 41 (D): CB 41.920 41.920 42.757 -0.837 RESID 41 (D): H 7.814 7.814 7.875 -0.061 RESID 42 (I): N 116.579 116.579 119.441 -2.862 RESID 42 (I): HA 4.305 4.305 4.131 0.174 RESID 42 (I): CA 60.232 60.232 61.306 -1.074 RESID 42 (I): CB 39.070 39.070 38.676 0.394 RESID 42 (I): H 7.069 7.069 7.293 -0.224 RESID 43 (K): N 128.374 128.374 125.494 2.880 RESID 43 (K): HA 4.489 4.489 4.670 -0.181 RESID 43 (K): CA 54.924 54.924 54.927 -0.003 RESID 43 (K): CB 35.322 35.322 36.556 -1.234 RESID 43 (K): H 8.709 8.709 8.038 0.671 RESID 44 (L): N 126.700 126.700 125.914 0.786 RESID 44 (L): HA 5.368 5.368 4.643 0.725 RESID 44 (L): CA 52.839 52.839 54.495 -1.656 RESID 44 (L): CB 44.529 44.529 43.534 0.995 RESID 44 (L): H 8.929 8.929 8.950 -0.021 RESID 45 (T): N 112.945 112.945 120.470 -7.525 RESID 45 (T): HA 5.282 5.282 4.885 0.398 RESID 45 (T): CA 59.240 59.240 61.643 -2.403 RESID 45 (T): CB 72.146 72.146 69.603 2.543 RESID 45 (T): H 8.846 8.846 8.497 0.349 RESID 46 (H): N 120.347 120.347 125.622 -5.275 RESID 46 (H): HA 4.956 4.956 4.897 0.059 RESID 46 (H): CA 55.757 55.757 56.053 -0.296 RESID 46 (H): CB 34.673 34.673 33.460 1.213 RESID 46 (H): H 8.620 8.620 9.074 -0.454 RESID 47 (N): N 128.187 128.187 124.527 3.660 RESID 47 (N): HA 4.178 4.178 4.258 -0.080 RESID 47 (N): CA 53.481 53.481 53.422 0.059 RESID 47 (N): CB 36.888 36.888 36.560 0.328 RESID 47 (N): H 9.136 9.136 8.906 0.230 RESID 48 (G): N 103.028 103.028 104.742 -1.714 RESID 48 (G): CA 45.279 45.279 45.073 0.206 RESID 48 (G): H 8.633 8.633 8.656 -0.023 RESID 49 (K): N 121.730 121.730 122.060 -0.330 RESID 49 (K): HA 4.572 4.572 4.717 -0.145 RESID 49 (K): CA 54.677 54.677 55.004 -0.327 RESID 49 (K): CB 33.823 33.823 34.395 -0.572 RESID 49 (K): H 7.790 7.790 8.183 -0.393 RESID 50 (T): N 121.190 121.190 113.630 7.560 RESID 50 (T): HA 4.254 4.254 4.901 -0.647 RESID 50 (T): CA 63.304 63.304 60.963 2.341 RESID 50 (T): CB 68.732 68.732 69.890 -1.158 RESID 50 (T): H 8.735 8.735 8.343 0.392 RESID 51 (L): N 127.406 127.406 123.521 3.885 RESID 51 (L): HA 3.973 3.973 4.089 -0.116 RESID 51 (L): CA 54.125 54.125 54.045 0.080 RESID 51 (L): CB 41.715 41.715 42.996 -1.282 RESID 51 (L): H 8.586 8.586 8.373 0.213 RESID 52 (D): N 126.711 126.711 124.497 2.214 RESID 52 (D): HA 4.840 4.840 4.890 -0.050 RESID 52 (D): CA 51.377 51.377 51.247 0.130 RESID 52 (D): CB 43.019 43.019 43.130 -0.111 RESID 52 (D): H 8.974 8.974 8.080 0.894 RESID 53 (P): HA 4.095 4.095 4.298 -0.203 RESID 53 (P): CA 64.240 64.240 64.602 -0.362 RESID 53 (P): CB 33.077 33.077 32.158 0.919 RESID 54 (S): N 110.024 110.024 112.521 -2.497 RESID 54 (S): HA 4.330 4.330 4.351 -0.021 RESID 54 (S): CA 59.971 59.971 59.468 0.503 RESID 54 (S): CB 63.881 63.881 63.569 0.312 RESID 54 (S): H 8.643 8.643 7.853 0.790 RESID 55 (L): N 123.514 123.514 119.703 3.811 RESID 55 (L): HA 4.645 4.645 4.600 0.045 RESID 55 (L): CA 50.579 50.579 54.334 -3.755 RESID 55 (L): CB 43.928 43.928 43.104 0.824 RESID 55 (L): H 7.722 7.722 7.416 0.306 RESID 56 (T): N 107.845 107.845 108.493 -0.648 RESID 56 (T): HA 4.921 4.921 4.587 0.334 RESID 56 (T): CA 60.266 60.266 60.398 -0.132 RESID 56 (T): CB 71.553 71.553 70.654 0.899 RESID 56 (T): H 8.335 8.335 7.990 0.345 RESID 57 (L): N 118.354 118.354 120.075 -1.721 RESID 57 (L): HA 3.992 3.992 4.559 -0.567 RESID 57 (L): CA 58.658 58.658 57.017 1.641 RESID 57 (L): CB 39.774 39.774 42.432 -2.659 RESID 57 (L): H 8.117 8.117 8.932 -0.815 RESID 58 (A): N 120.467 120.467 119.498 0.969 RESID 58 (A): HA 4.075 4.075 4.184 -0.109 RESID 58 (A): CA 55.047 55.047 53.845 1.202 RESID 58 (A): CB 18.267 18.267 18.402 -0.135 RESID 58 (A): H 8.730 8.730 8.359 0.371 RESID 59 (E): N 119.907 119.907 117.476 2.431 RESID 59 (E): HA 3.935 3.935 4.170 -0.235 RESID 59 (E): CA 58.914 58.914 57.538 1.376 RESID 59 (E): CB 29.623 29.623 29.799 -0.176 RESID 59 (E): H 7.890 7.890 8.402 -0.512 RESID 60 (Y): N 116.582 116.582 118.518 -1.936 RESID 60 (Y): HA 4.554 4.554 4.457 0.097 RESID 60 (Y): CA 59.463 59.463 58.650 0.813 RESID 60 (Y): CB 40.288 40.288 39.476 0.812 RESID 60 (Y): H 7.448 7.448 7.500 -0.052 RESID 61 (G): N 109.141 109.141 108.225 0.916 RESID 61 (G): CA 46.380 46.380 44.975 1.405 RESID 61 (G): H 8.067 8.067 7.668 0.399 RESID 62 (I): N 120.506 120.506 121.717 -1.211 RESID 62 (I): HA 3.614 3.614 4.343 -0.729 RESID 62 (I): CA 61.392 61.392 60.952 0.440 RESID 62 (I): CB 36.445 36.445 38.879 -2.434 RESID 62 (I): H 7.416 7.416 7.480 -0.064 RESID 63 (T): N 117.984 117.984 118.062 -0.078 RESID 63 (T): HA 4.528 4.528 4.922 -0.394 RESID 63 (T): CA 58.942 58.942 58.206 0.736 RESID 63 (T): CB 68.304 68.304 69.698 -1.394 RESID 63 (T): H 7.408 7.408 8.234 -0.826 RESID 64 (P): HA 4.237 4.237 4.276 -0.039 RESID 64 (P): CA 64.568 64.568 62.904 1.664 RESID 64 (P): CB 31.861 31.861 31.735 0.126 RESID 65 (G): N 112.539 112.539 111.402 1.137 RESID 65 (G): CA 44.719 44.719 45.155 -0.436 RESID 65 (G): H 9.286 9.286 8.652 0.634 RESID 66 (S): N 116.523 116.523 116.487 0.036 RESID 66 (S): HA 4.535 4.535 4.808 -0.273 RESID 66 (S): CA 60.415 60.415 56.756 3.659 RESID 66 (S): CB 64.604 64.604 65.482 -0.878 RESID 66 (S): H 7.822 7.822 7.879 -0.057 RESID 67 (T): N 118.238 118.238 115.555 2.683 RESID 67 (T): HA 5.342 5.342 4.403 0.939 RESID 67 (T): CA 62.059 62.059 61.953 0.106 RESID 67 (T): CB 70.858 70.858 69.066 1.792 RESID 67 (T): H 8.715 8.715 8.322 0.393 RESID 68 (I): N 126.891 126.891 127.465 -0.574 RESID 68 (I): HA 4.761 4.761 4.370 0.391 RESID 68 (I): CA 59.434 59.434 60.345 -0.911 RESID 68 (I): CB 40.783 40.783 40.325 0.458 RESID 68 (I): H 9.097 9.097 8.024 1.073 RESID 69 (T): N 120.333 120.333 118.024 2.309 RESID 69 (T): HA 4.566 4.566 4.678 -0.112 RESID 69 (T): CA 63.014 63.014 61.005 2.009 RESID 69 (T): CB 70.043 70.043 69.903 0.140 RESID 69 (T): H 8.903 8.903 8.300 0.603 RESID 70 (L): N 126.490 126.490 126.503 -0.013 RESID 70 (L): HA 4.984 4.984 4.832 0.152 RESID 70 (L): CA 54.088 54.088 54.287 -0.199 RESID 70 (L): CB 44.772 44.772 45.783 -1.011 RESID 70 (L): H 8.191 8.191 8.364 -0.173 RESID 71 (E): N 125.912 125.912 124.513 1.399 RESID 71 (E): HA 4.505 4.505 4.807 -0.302 RESID 71 (E): CA 54.828 54.828 55.142 -0.315 RESID 71 (E): CB 33.391 33.391 33.718 -0.327 RESID 71 (E): H 9.089 9.089 8.221 0.868 RESID 72 (I): N 123.229 123.229 122.185 1.044 RESID 72 (I): HA 4.570 4.570 4.244 0.326 RESID 72 (I): CA 59.629 59.629 60.708 -1.079 RESID 72 (I): CB 38.376 38.376 39.146 -0.770 RESID 72 (I): H 8.526 8.526 8.425 0.101 RESID 73 (K): N 129.392 129.392 127.977 1.415 RESID 73 (K): HA 4.178 4.178 4.583 -0.405 RESID 73 (K): CA 56.564 56.564 55.567 0.997 RESID 73 (K): CB 33.320 33.320 33.740 -0.420 RESID 73 (K): H 8.837 8.837 8.348 0.489 RESID 74 (K): N 123.476 123.476 123.079 0.397 RESID 74 (K): HA 4.255 4.255 4.502 -0.247 RESID 74 (K): CA 56.000 56.000 55.704 0.296 RESID 74 (K): CB 33.223 33.223 34.363 -1.140 RESID 74 (K): H 8.266 8.266 8.423 -0.157 RESID 75 (K): N 124.450 124.450 121.083 3.367 RESID 75 (K): HA 4.245 4.245 4.553 -0.308 RESID 75 (K): CA 56.677 56.677 56.255 0.422 RESID 75 (K): CB 32.876 32.876 33.511 -0.635 RESID 75 (K): H 8.572 8.572 8.604 -0.032 RESID 76 (G): N 110.666 110.666 110.013 0.653 RESID 76 (G): CA 45.330 45.330 45.336 -0.006 RESID 76 (G): H 8.549 8.549 8.659 -0.110 RESID 77 (G): N 108.740 108.740 110.262 -1.522 RESID 77 (G): CA 45.300 45.300 45.150 0.150 RESID 77 (G): H 8.332 8.332 8.411 -0.079 RESID 78 (L): N 121.371 121.371 122.254 -0.883 RESID 78 (L): HA 4.263 4.263 4.462 -0.199 RESID 78 (L): CA 55.127 55.127 55.660 -0.533 RESID 78 (L): CB 42.290 42.290 42.931 -0.641 RESID 78 (L): H 8.165 8.165 8.554 -0.389 N HA C CA CB H RESID 3 (T): 1.648 -0.006 ----- -0.561 1.491 0.490 RESID 4 (I): -1.633 -0.186 ----- 0.140 0.708 -0.344 RESID 5 (N): -0.214 -0.418 ----- 0.060 -0.522 0.404 RESID 6 (I): 0.292 0.591 ----- -3.034 -1.880 1.197 RESID 7 (T): 0.250 -0.444 ----- 1.115 0.603 0.499 RESID 8 (L): 3.036 -0.726 ----- 1.743 -1.167 1.262 RESID 9 (P): ----- 0.185 ----- -0.285 0.503 ----- RESID 10 (D): -2.875 -0.039 ----- -1.563 -0.687 -0.448 RESID 11 (G): 1.393 ----- ----- 0.348 ----- 0.484 RESID 12 (K): 0.542 -0.229 ----- 0.848 -0.080 -0.224 RESID 13 (T): 2.606 -0.383 ----- 1.476 0.050 0.107 RESID 14 (L): 6.145 -0.023 ----- -0.934 -0.806 1.039 RESID 15 (T): 4.282 0.024 ----- 0.186 0.897 0.505 RESID 16 (L): -2.125 -0.067 ----- -0.374 -1.353 -0.123 RESID 17 (T): -0.556 -0.660 ----- 1.310 -0.031 -0.004 RESID 18 (V): -4.177 -0.209 ----- -0.528 1.732 0.336 RESID 19 (T): 1.704 -0.101 ----- 0.462 -1.824 -1.480 RESID 20 (P): ----- -0.019 ----- 0.516 0.009 ----- RESID 21 (E): -2.882 0.005 ----- 0.500 -0.627 -0.302 RESID 22 (F): 3.914 -0.219 ----- 0.557 -0.050 -0.005 RESID 23 (T): 1.034 0.347 ----- -0.211 0.688 0.642 RESID 24 (V): 1.492 -0.291 ----- -0.136 -0.557 0.619 RESID 25 (K): 1.762 -0.096 ----- 0.291 0.698 0.322 RESID 26 (E): -2.182 -0.513 ----- -0.107 -0.208 0.243 RESID 27 (L): 1.572 -0.150 ----- 0.425 -0.248 -0.374 RESID 28 (A): 1.123 -0.233 ----- 0.825 -0.344 1.058 RESID 29 (E): -1.432 -0.229 ----- 1.002 0.030 0.488 RESID 30 (E): 1.123 0.117 ----- -0.132 -1.241 0.158 RESID 31 (I): -0.595 -0.568 ----- 2.601 0.151 0.908 RESID 32 (A): -1.395 -0.500 ----- 1.459 -0.967 0.748 RESID 33 (R): -0.779 0.041 ----- 0.316 0.166 0.143 RESID 34 (R): 1.091 -0.154 ----- 0.438 -0.358 -0.037 RESID 35 (L): -1.886 -0.027 ----- -0.152 0.101 0.519 RESID 36 (G): 2.351 ----- ----- 1.672 ----- -0.173 RESID 37 (L): 1.453 0.011 ----- -0.699 0.023 0.460 RESID 38 (S): 2.966 0.025 ----- 0.148 -0.198 0.443 RESID 39 (P): ----- -0.280 ----- 1.071 -0.499 ----- RESID 40 (E): 0.240 -0.099 ----- 0.514 -0.517 -0.070 RESID 41 (D): -0.198 -0.040 ----- -0.524 -0.837 -0.061 RESID 42 (I): -2.862 0.174 ----- -1.074 0.394 -0.224 RESID 43 (K): 2.880 -0.181 ----- -0.003 -1.234 0.671 RESID 44 (L): 0.786 0.725 ----- -1.656 0.995 -0.021 RESID 45 (T): -7.525 0.398 ----- -2.403 2.543 0.349 RESID 46 (H): -5.275 0.059 ----- -0.296 1.213 -0.454 RESID 47 (N): 3.660 -0.080 ----- 0.059 0.328 0.230 RESID 48 (G): -1.714 ----- ----- 0.206 ----- -0.023 RESID 49 (K): -0.330 -0.145 ----- -0.327 -0.572 -0.393 RESID 50 (T): 7.560 -0.647 ----- 2.341 -1.158 0.392 RESID 51 (L): 3.885 -0.116 ----- 0.080 -1.282 0.213 RESID 52 (D): 2.214 -0.050 ----- 0.130 -0.111 0.894 RESID 53 (P): ----- -0.203 ----- -0.362 0.919 ----- RESID 54 (S): -2.497 -0.021 ----- 0.503 0.312 0.790 RESID 55 (L): 3.811 0.045 ----- -3.755 0.824 0.306 RESID 56 (T): -0.648 0.334 ----- -0.132 0.899 0.345 RESID 57 (L): -1.721 -0.567 ----- 1.641 -2.659 -0.815 RESID 58 (A): 0.969 -0.109 ----- 1.202 -0.135 0.371 RESID 59 (E): 2.431 -0.235 ----- 1.376 -0.176 -0.512 RESID 60 (Y): -1.936 0.097 ----- 0.813 0.812 -0.052 RESID 61 (G): 0.916 ----- ----- 1.405 ----- 0.399 RESID 62 (I): -1.211 -0.729 ----- 0.440 -2.434 -0.064 RESID 63 (T): -0.078 -0.394 ----- 0.736 -1.394 -0.826 RESID 64 (P): ----- -0.039 ----- 1.664 0.126 ----- RESID 65 (G): 1.137 ----- ----- -0.436 ----- 0.634 RESID 66 (S): 0.036 -0.273 ----- 3.659 -0.878 -0.057 RESID 67 (T): 2.683 0.939 ----- 0.106 1.792 0.393 RESID 68 (I): -0.574 0.391 ----- -0.911 0.458 1.073 RESID 69 (T): 2.309 -0.112 ----- 2.009 0.140 0.603 RESID 70 (L): -0.013 0.152 ----- -0.199 -1.011 -0.173 RESID 71 (E): 1.399 -0.302 ----- -0.315 -0.327 0.868 RESID 72 (I): 1.044 0.326 ----- -1.079 -0.770 0.101 RESID 73 (K): 1.415 -0.405 ----- 0.997 -0.420 0.489 RESID 74 (K): 0.397 -0.247 ----- 0.296 -1.140 -0.157 RESID 75 (K): 3.367 -0.308 ----- 0.422 -0.635 -0.032 RESID 76 (G): 0.653 ----- ----- -0.006 ----- -0.110 RESID 77 (G): -1.522 ----- ----- 0.150 ----- -0.079 RESID 78 (L): -0.883 -0.199 ----- -0.533 -0.641 -0.389 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 72 Average Difference: -0.533 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 84 Average Difference: 0.056 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 77 Average Difference: -0.207 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 70 Average Difference: 0.148 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 72 Average Difference: -0.194 +/- 0.504 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.593 4.114 RESID 2 (D): HA 4.798 4.798 4.722 0.076 RESID 2 (D): CA 54.249 54.249 54.003 0.246 RESID 2 (D): CB 42.163 42.163 42.240 -0.077 RESID 2 (D): H 8.479 8.479 8.642 -0.163 RESID 3 (T): N 109.876 109.876 111.783 -1.907 RESID 3 (T): HA 5.324 5.324 5.392 -0.068 RESID 3 (T): CA 59.553 59.553 60.744 -1.191 RESID 3 (T): CB 72.235 72.235 71.043 1.192 RESID 3 (T): H 7.857 7.857 7.497 0.360 RESID 4 (I): N 115.792 115.792 117.183 -1.391 RESID 4 (I): HA 4.464 4.464 4.652 -0.188 RESID 4 (I): CA 59.314 59.314 59.363 -0.049 RESID 4 (I): CB 41.940 41.940 41.329 0.611 RESID 4 (I): H 8.665 8.665 8.576 0.089 RESID 5 (N): N 119.913 119.913 119.436 0.477 RESID 5 (N): HA 5.438 5.438 5.673 -0.235 RESID 5 (N): CA 51.594 51.594 51.758 -0.164 RESID 5 (N): CB 41.031 41.031 41.433 -0.402 RESID 5 (N): H 8.457 8.457 8.119 0.338 RESID 6 (I): N 122.674 122.674 125.653 -2.979 RESID 6 (I): HA 5.035 5.035 4.680 0.355 RESID 6 (I): CA 57.857 57.857 60.290 -2.433 RESID 6 (I): CB 38.947 38.947 39.349 -0.402 RESID 6 (I): H 9.426 9.426 8.587 0.839 RESID 7 (T): N 124.398 124.398 123.237 1.161 RESID 7 (T): HA 4.512 4.512 4.631 -0.119 RESID 7 (T): CA 62.639 62.639 62.017 0.622 RESID 7 (T): CB 69.074 69.074 69.625 -0.551 RESID 7 (T): H 9.152 9.152 8.896 0.256 RESID 8 (L): N 127.909 127.909 125.302 2.607 RESID 8 (L): HA 4.601 4.601 4.766 -0.165 RESID 8 (L): CA 53.537 53.537 51.808 1.729 RESID 8 (L): CB 39.928 39.928 43.508 -3.580 RESID 8 (L): H 8.992 8.992 8.170 0.822 RESID 9 (P): HA 4.419 4.419 4.385 0.034 RESID 9 (P): CA 65.184 65.184 65.175 0.009 RESID 9 (P): CB 31.999 31.999 31.723 0.276 RESID 10 (D): N 113.521 113.521 116.756 -3.235 RESID 10 (D): HA 4.490 4.490 4.626 -0.136 RESID 10 (D): CA 53.129 53.129 53.976 -0.847 RESID 10 (D): CB 39.986 39.986 41.373 -1.387 RESID 10 (D): H 7.678 7.678 8.080 -0.402 RESID 11 (G): N 108.658 108.658 107.321 1.337 RESID 11 (G): CA 45.218 45.218 44.964 0.254 RESID 11 (G): H 8.376 8.376 7.650 0.726 RESID 12 (K): N 121.449 121.449 119.674 1.775 RESID 12 (K): HA 4.331 4.331 4.581 -0.250 RESID 12 (K): CA 56.660 56.660 55.409 1.251 RESID 12 (K): CB 33.199 33.199 33.373 -0.174 RESID 12 (K): H 7.766 7.766 7.983 -0.217 RESID 13 (T): N 113.928 113.928 111.789 2.139 RESID 13 (T): HA 5.193 5.193 5.338 -0.145 RESID 13 (T): CA 61.734 61.734 60.015 1.719 RESID 13 (T): CB 71.481 71.481 71.229 0.252 RESID 13 (T): H 8.248 8.248 8.196 0.052 RESID 14 (L): N 128.446 128.446 122.465 5.981 RESID 14 (L): HA 4.739 4.739 4.789 -0.050 RESID 14 (L): CA 53.403 53.403 54.366 -0.963 RESID 14 (L): CB 45.480 45.480 46.604 -1.124 RESID 14 (L): H 9.270 9.270 8.431 0.839 RESID 15 (T): N 123.048 123.048 118.750 4.298 RESID 15 (T): HA 5.191 5.191 5.358 -0.167 RESID 15 (T): CA 61.986 61.986 61.645 0.341 RESID 15 (T): CB 70.339 70.339 69.664 0.675 RESID 15 (T): H 8.759 8.759 8.278 0.481 RESID 16 (L): N 125.874 125.874 127.627 -1.753 RESID 16 (L): HA 4.770 4.770 4.858 -0.088 RESID 16 (L): CA 53.222 53.222 53.715 -0.493 RESID 16 (L): CB 45.322 45.322 46.569 -1.247 RESID 16 (L): H 8.551 8.551 8.187 0.364 RESID 17 (T): N 117.080 117.080 120.042 -2.962 RESID 17 (T): HA 4.629 4.629 5.031 -0.402 RESID 17 (T): CA 61.950 61.950 62.081 -0.131 RESID 17 (T): CB 69.202 69.202 69.521 -0.319 RESID 17 (T): H 8.342 8.342 8.479 -0.137 RESID 18 (V): N 116.699 116.699 119.821 -3.122 RESID 18 (V): HA 3.910 3.910 4.598 -0.688 RESID 18 (V): CA 58.565 58.565 59.603 -1.038 RESID 18 (V): CB 35.910 35.910 34.635 1.275 RESID 18 (V): H 8.131 8.131 8.357 -0.226 RESID 19 (T): N 110.389 110.389 109.337 1.052 RESID 19 (T): HA 4.807 4.807 4.637 0.170 RESID 19 (T): CA 58.916 58.916 58.524 0.392 RESID 19 (T): CB 68.674 68.674 70.346 -1.672 RESID 19 (T): H 6.219 6.219 7.596 -1.377 RESID 20 (P): HA 4.382 4.382 3.890 0.492 RESID 20 (P): CA 65.110 65.110 64.891 0.219 RESID 20 (P): CB 31.996 31.996 31.932 0.064 RESID 21 (E): N 113.087 113.087 115.728 -2.641 RESID 21 (E): HA 4.350 4.350 4.317 0.033 RESID 21 (E): CA 56.513 56.513 55.781 0.732 RESID 21 (E): CB 29.153 29.153 29.329 -0.176 RESID 21 (E): H 7.960 7.960 8.072 -0.112 RESID 22 (F): N 123.828 123.828 116.721 7.107 RESID 22 (F): HA 4.518 4.518 4.882 -0.364 RESID 22 (F): CA 58.778 58.778 54.127 4.651 RESID 22 (F): CB 40.224 40.224 39.205 1.019 RESID 22 (F): H 7.724 7.724 7.791 -0.067 RESID 23 (T): N 114.031 114.031 110.233 3.798 RESID 23 (T): HA 4.791 4.791 4.540 0.251 RESID 23 (T): CA 60.340 60.340 59.524 0.816 RESID 23 (T): CB 71.791 71.791 72.573 -0.783 RESID 23 (T): H 8.504 8.504 7.762 0.742 RESID 24 (V): N 122.541 122.541 120.731 1.810 RESID 24 (V): HA 3.427 3.427 3.564 -0.137 RESID 24 (V): CA 66.745 66.745 66.654 0.091 RESID 24 (V): CB 30.735 30.735 31.291 -0.556 RESID 24 (V): H 8.918 8.918 8.472 0.446 RESID 25 (K): N 121.079 121.079 119.230 1.849 RESID 25 (K): HA 3.912 3.912 3.939 -0.027 RESID 25 (K): CA 59.950 59.950 59.794 0.157 RESID 25 (K): CB 32.824 32.824 32.213 0.611 RESID 25 (K): H 8.622 8.622 8.278 0.344 RESID 26 (E): N 118.646 118.646 119.855 -1.209 RESID 26 (E): HA 3.859 3.859 4.363 -0.504 RESID 26 (E): CA 59.012 59.012 58.891 0.121 RESID 26 (E): CB 29.344 29.344 29.683 -0.340 RESID 26 (E): H 7.734 7.734 7.630 0.104 RESID 27 (L): N 122.155 122.155 120.173 1.982 RESID 27 (L): HA 4.136 4.136 4.206 -0.070 RESID 27 (L): CA 58.226 58.226 57.534 0.692 RESID 27 (L): CB 41.986 41.986 42.046 -0.060 RESID 27 (L): H 8.000 8.000 7.709 0.291 RESID 28 (A): N 121.362 121.362 120.433 0.929 RESID 28 (A): HA 3.837 3.837 4.092 -0.255 RESID 28 (A): CA 55.872 55.872 54.964 0.908 RESID 28 (A): CB 17.902 17.902 18.332 -0.430 RESID 28 (A): H 8.899 8.899 7.630 1.269 RESID 29 (E): N 116.582 116.582 117.619 -1.037 RESID 29 (E): HA 3.814 3.814 4.086 -0.272 RESID 29 (E): CA 59.849 59.849 58.685 1.163 RESID 29 (E): CB 29.185 29.185 29.323 -0.138 RESID 29 (E): H 8.437 8.437 7.869 0.568 RESID 30 (E): N 121.430 121.430 120.152 1.278 RESID 30 (E): HA 4.293 4.293 4.174 0.119 RESID 30 (E): CA 58.829 58.829 58.753 0.076 RESID 30 (E): CB 28.720 28.720 29.936 -1.216 RESID 30 (E): H 7.877 7.877 7.724 0.153 RESID 31 (I): N 119.644 119.644 120.195 -0.551 RESID 31 (I): HA 3.289 3.289 3.889 -0.600 RESID 31 (I): CA 65.937 65.937 63.188 2.749 RESID 31 (I): CB 38.338 38.338 38.227 0.111 RESID 31 (I): H 8.438 8.438 7.601 0.837 RESID 32 (A): N 120.190 120.190 121.508 -1.318 RESID 32 (A): HA 3.637 3.637 4.167 -0.530 RESID 32 (A): CA 56.071 56.071 54.639 1.432 RESID 32 (A): CB 17.287 17.287 18.234 -0.947 RESID 32 (A): H 8.609 8.609 7.628 0.981 RESID 33 (R): N 116.846 116.846 117.985 -1.139 RESID 33 (R): HA 4.085 4.085 4.052 0.033 RESID 33 (R): CA 59.367 59.367 59.084 0.284 RESID 33 (R): CB 30.575 30.575 30.461 0.114 RESID 33 (R): H 7.817 7.817 7.636 0.181 RESID 34 (R): N 118.212 118.212 117.031 1.181 RESID 34 (R): HA 4.078 4.078 4.236 -0.158 RESID 34 (R): CA 58.321 58.321 57.781 0.540 RESID 34 (R): CB 29.771 29.771 30.090 -0.319 RESID 34 (R): H 7.922 7.922 8.071 -0.149 RESID 35 (L): N 115.523 115.523 118.607 -3.084 RESID 35 (L): HA 4.426 4.426 4.534 -0.108 RESID 35 (L): CA 54.601 54.601 55.109 -0.508 RESID 35 (L): CB 42.895 42.895 42.889 0.006 RESID 35 (L): H 7.999 7.999 7.497 0.502 RESID 36 (G): N 110.277 110.277 107.747 2.530 RESID 36 (G): CA 46.906 46.906 45.478 1.428 RESID 36 (G): H 7.864 7.864 8.011 -0.147 RESID 37 (L): N 119.310 119.310 119.091 0.219 RESID 37 (L): HA 4.691 4.691 4.649 0.042 RESID 37 (L): CA 52.642 52.642 53.243 -0.601 RESID 37 (L): CB 45.355 45.355 44.679 0.676 RESID 37 (L): H 8.025 8.025 7.928 0.097 RESID 38 (S): N 115.906 115.906 115.275 0.631 RESID 38 (S): HA 4.955 4.955 4.868 0.087 RESID 38 (S): CA 55.376 55.376 55.963 -0.587 RESID 38 (S): CB 63.732 63.732 63.792 -0.060 RESID 38 (S): H 8.662 8.662 8.293 0.369 RESID 39 (P): HA 3.976 3.976 4.376 -0.400 RESID 39 (P): CA 65.434 65.434 64.160 1.274 RESID 39 (P): CB 31.527 31.527 32.263 -0.736 RESID 40 (E): N 115.609 115.609 115.865 -0.256 RESID 40 (E): HA 4.115 4.115 4.181 -0.066 RESID 40 (E): CA 57.861 57.861 57.355 0.506 RESID 40 (E): CB 28.842 28.842 29.366 -0.524 RESID 40 (E): H 8.455 8.455 8.513 -0.058 RESID 41 (D): N 118.239 118.239 118.453 -0.214 RESID 41 (D): HA 4.711 4.711 4.678 0.033 RESID 41 (D): CA 54.862 54.862 56.051 -1.189 RESID 41 (D): CB 41.920 41.920 42.871 -0.951 RESID 41 (D): H 7.814 7.814 7.509 0.305 RESID 42 (I): N 116.579 116.579 119.900 -3.321 RESID 42 (I): HA 4.305 4.305 4.773 -0.468 RESID 42 (I): CA 60.232 60.232 61.036 -0.804 RESID 42 (I): CB 39.070 39.070 38.174 0.896 RESID 42 (I): H 7.069 7.069 7.265 -0.196 RESID 43 (K): N 128.374 128.374 128.005 0.369 RESID 43 (K): HA 4.489 4.489 4.636 -0.147 RESID 43 (K): CA 54.924 54.924 54.514 0.410 RESID 43 (K): CB 35.322 35.322 35.901 -0.579 RESID 43 (K): H 8.709 8.709 8.660 0.049 RESID 44 (L): N 126.700 126.700 126.236 0.464 RESID 44 (L): HA 5.368 5.368 4.518 0.850 RESID 44 (L): CA 52.839 52.839 54.512 -1.673 RESID 44 (L): CB 44.529 44.529 43.027 1.502 RESID 44 (L): H 8.929 8.929 8.689 0.240 RESID 45 (T): N 112.945 112.945 120.681 -7.736 RESID 45 (T): HA 5.282 5.282 4.913 0.369 RESID 45 (T): CA 59.240 59.240 61.713 -2.473 RESID 45 (T): CB 72.146 72.146 69.835 2.312 RESID 45 (T): H 8.846 8.846 8.291 0.555 RESID 46 (H): N 120.347 120.347 125.684 -5.337 RESID 46 (H): HA 4.956 4.956 4.880 0.076 RESID 46 (H): CA 55.757 55.757 55.465 0.292 RESID 46 (H): CB 34.673 34.673 33.401 1.272 RESID 46 (H): H 8.620 8.620 9.144 -0.524 RESID 47 (N): N 128.187 128.187 124.625 3.562 RESID 47 (N): HA 4.178 4.178 4.193 -0.015 RESID 47 (N): CA 53.481 53.481 53.552 -0.071 RESID 47 (N): CB 36.888 36.888 37.035 -0.147 RESID 47 (N): H 9.136 9.136 8.909 0.227 RESID 48 (G): N 103.028 103.028 104.826 -1.798 RESID 48 (G): CA 45.279 45.279 44.857 0.422 RESID 48 (G): H 8.633 8.633 8.279 0.354 RESID 49 (K): N 121.730 121.730 122.453 -0.723 RESID 49 (K): HA 4.572 4.572 4.731 -0.159 RESID 49 (K): CA 54.677 54.677 54.808 -0.131 RESID 49 (K): CB 33.823 33.823 34.289 -0.466 RESID 49 (K): H 7.790 7.790 8.057 -0.267 RESID 50 (T): N 121.190 121.190 113.184 8.006 RESID 50 (T): HA 4.254 4.254 5.013 -0.759 RESID 50 (T): CA 63.304 63.304 60.757 2.547 RESID 50 (T): CB 68.732 68.732 70.246 -1.514 RESID 50 (T): H 8.735 8.735 8.328 0.407 RESID 51 (L): N 127.406 127.406 123.479 3.927 RESID 51 (L): HA 3.973 3.973 4.124 -0.151 RESID 51 (L): CA 54.125 54.125 53.840 0.285 RESID 51 (L): CB 41.715 41.715 42.977 -1.262 RESID 51 (L): H 8.586 8.586 8.193 0.393 RESID 52 (D): N 126.711 126.711 124.356 2.355 RESID 52 (D): HA 4.840 4.840 4.907 -0.067 RESID 52 (D): CA 51.377 51.377 52.444 -1.067 RESID 52 (D): CB 43.019 43.019 42.460 0.559 RESID 52 (D): H 8.974 8.974 8.221 0.753 RESID 53 (P): HA 4.095 4.095 4.411 -0.316 RESID 53 (P): CA 64.240 64.240 64.459 -0.219 RESID 53 (P): CB 33.077 33.077 32.204 0.873 RESID 54 (S): N 110.024 110.024 112.837 -2.813 RESID 54 (S): HA 4.330 4.330 4.331 -0.001 RESID 54 (S): CA 59.971 59.971 59.747 0.224 RESID 54 (S): CB 63.881 63.881 63.252 0.629 RESID 54 (S): H 8.643 8.643 8.412 0.231 RESID 55 (L): N 123.514 123.514 119.578 3.936 RESID 55 (L): HA 4.645 4.645 4.551 0.094 RESID 55 (L): CA 50.579 50.579 53.740 -3.161 RESID 55 (L): CB 43.928 43.928 43.852 0.076 RESID 55 (L): H 7.722 7.722 7.374 0.348 RESID 56 (T): N 107.845 107.845 109.369 -1.524 RESID 56 (T): HA 4.921 4.921 4.493 0.428 RESID 56 (T): CA 60.266 60.266 61.054 -0.788 RESID 56 (T): CB 71.553 71.553 70.994 0.559 RESID 56 (T): H 8.335 8.335 8.065 0.270 RESID 57 (L): N 118.354 118.354 119.941 -1.587 RESID 57 (L): HA 3.992 3.992 4.358 -0.366 RESID 57 (L): CA 58.658 58.658 56.589 2.069 RESID 57 (L): CB 39.774 39.774 41.613 -1.839 RESID 57 (L): H 8.117 8.117 8.168 -0.051 RESID 58 (A): N 120.467 120.467 119.907 0.560 RESID 58 (A): HA 4.075 4.075 4.365 -0.290 RESID 58 (A): CA 55.047 55.047 54.169 0.878 RESID 58 (A): CB 18.267 18.267 18.654 -0.387 RESID 58 (A): H 8.730 8.730 8.361 0.369 RESID 59 (E): N 119.907 119.907 117.789 2.118 RESID 59 (E): HA 3.935 3.935 4.186 -0.251 RESID 59 (E): CA 58.914 58.914 57.911 1.003 RESID 59 (E): CB 29.623 29.623 29.704 -0.081 RESID 59 (E): H 7.890 7.890 8.393 -0.503 RESID 60 (Y): N 116.582 116.582 118.626 -2.044 RESID 60 (Y): HA 4.554 4.554 4.397 0.157 RESID 60 (Y): CA 59.463 59.463 58.825 0.638 RESID 60 (Y): CB 40.288 40.288 39.316 0.972 RESID 60 (Y): H 7.448 7.448 7.607 -0.159 RESID 61 (G): N 109.141 109.141 107.977 1.164 RESID 61 (G): CA 46.380 46.380 44.847 1.533 RESID 61 (G): H 8.067 8.067 7.716 0.351 RESID 62 (I): N 120.506 120.506 122.411 -1.905 RESID 62 (I): HA 3.614 3.614 4.328 -0.714 RESID 62 (I): CA 61.392 61.392 60.759 0.633 RESID 62 (I): CB 36.445 36.445 38.878 -2.433 RESID 62 (I): H 7.416 7.416 7.570 -0.154 RESID 63 (T): N 117.984 117.984 118.737 -0.753 RESID 63 (T): HA 4.528 4.528 4.960 -0.432 RESID 63 (T): CA 58.942 58.942 58.047 0.895 RESID 63 (T): CB 68.304 68.304 69.555 -1.252 RESID 63 (T): H 7.408 7.408 8.400 -0.992 RESID 64 (P): HA 4.237 4.237 4.275 -0.038 RESID 64 (P): CA 64.568 64.568 63.506 1.062 RESID 64 (P): CB 31.861 31.861 31.573 0.287 RESID 65 (G): N 112.539 112.539 111.472 1.067 RESID 65 (G): CA 44.719 44.719 44.949 -0.230 RESID 65 (G): H 9.286 9.286 8.492 0.794 RESID 66 (S): N 116.523 116.523 115.232 1.291 RESID 66 (S): HA 4.535 4.535 5.015 -0.480 RESID 66 (S): CA 60.415 60.415 56.271 4.144 RESID 66 (S): CB 64.604 64.604 64.134 0.470 RESID 66 (S): H 7.822 7.822 8.139 -0.317 RESID 67 (T): N 118.238 118.238 115.653 2.585 RESID 67 (T): HA 5.342 5.342 4.612 0.730 RESID 67 (T): CA 62.059 62.059 61.569 0.489 RESID 67 (T): CB 70.858 70.858 69.150 1.708 RESID 67 (T): H 8.715 8.715 8.194 0.521 RESID 68 (I): N 126.891 126.891 127.276 -0.385 RESID 68 (I): HA 4.761 4.761 4.435 0.326 RESID 68 (I): CA 59.434 59.434 60.649 -1.215 RESID 68 (I): CB 40.783 40.783 40.954 -0.171 RESID 68 (I): H 9.097 9.097 8.224 0.873 RESID 69 (T): N 120.333 120.333 121.215 -0.882 RESID 69 (T): HA 4.566 4.566 4.993 -0.427 RESID 69 (T): CA 63.014 63.014 61.381 1.633 RESID 69 (T): CB 70.043 70.043 69.972 0.071 RESID 69 (T): H 8.903 8.903 8.328 0.576 RESID 70 (L): N 126.490 126.490 123.494 2.996 RESID 70 (L): HA 4.984 4.984 5.065 -0.081 RESID 70 (L): CA 54.088 54.088 53.212 0.876 RESID 70 (L): CB 44.772 44.772 43.670 1.102 RESID 70 (L): H 8.191 8.191 8.065 0.126 RESID 71 (E): N 125.912 125.912 118.806 7.106 RESID 71 (E): HA 4.505 4.505 4.678 -0.173 RESID 71 (E): CA 54.828 54.828 55.107 -0.279 RESID 71 (E): CB 33.391 33.391 34.073 -0.682 RESID 71 (E): H 9.089 9.089 8.416 0.673 RESID 72 (I): N 123.229 123.229 121.812 1.417 RESID 72 (I): HA 4.570 4.570 4.836 -0.266 RESID 72 (I): CA 59.629 59.629 60.146 -0.517 RESID 72 (I): CB 38.376 38.376 40.435 -2.059 RESID 72 (I): H 8.526 8.526 8.632 -0.106 RESID 73 (K): N 129.392 129.392 126.928 2.464 RESID 73 (K): HA 4.178 4.178 4.599 -0.421 RESID 73 (K): CA 56.564 56.564 55.303 1.261 RESID 73 (K): CB 33.320 33.320 34.653 -1.333 RESID 73 (K): H 8.837 8.837 8.211 0.626 RESID 74 (K): N 123.476 123.476 122.238 1.238 RESID 74 (K): HA 4.255 4.255 4.505 -0.250 RESID 74 (K): CA 56.000 56.000 55.560 0.440 RESID 74 (K): CB 33.223 33.223 33.402 -0.179 RESID 74 (K): H 8.266 8.266 8.321 -0.055 RESID 75 (K): N 124.450 124.450 121.920 2.530 RESID 75 (K): HA 4.245 4.245 4.532 -0.287 RESID 75 (K): CA 56.677 56.677 55.925 0.752 RESID 75 (K): CB 32.876 32.876 34.063 -1.187 RESID 75 (K): H 8.572 8.572 8.494 0.078 RESID 76 (G): N 110.666 110.666 109.516 1.150 RESID 76 (G): CA 45.330 45.330 44.574 0.756 RESID 76 (G): H 8.549 8.549 8.478 0.071 RESID 77 (G): N 108.740 108.740 108.551 0.189 RESID 77 (G): CA 45.300 45.300 45.392 -0.092 RESID 77 (G): H 8.332 8.332 8.340 -0.008 RESID 78 (L): N 121.371 121.371 121.547 -0.176 RESID 78 (L): HA 4.263 4.263 4.648 -0.385 RESID 78 (L): CA 55.127 55.127 54.748 0.379 RESID 78 (L): CB 42.290 42.290 42.804 -0.514 RESID 78 (L): H 8.165 8.165 8.070 0.095 N HA C CA CB H RESID 3 (T): -1.907 -0.068 ----- -1.191 1.192 0.360 RESID 4 (I): -1.391 -0.188 ----- -0.049 0.611 0.089 RESID 5 (N): 0.477 -0.235 ----- -0.164 -0.402 0.338 RESID 6 (I): -2.979 0.355 ----- -2.433 -0.402 0.839 RESID 7 (T): 1.161 -0.119 ----- 0.622 -0.551 0.256 RESID 8 (L): 2.607 -0.165 ----- 1.729 -3.580 0.822 RESID 9 (P): ----- 0.034 ----- 0.009 0.276 ----- RESID 10 (D): -3.235 -0.136 ----- -0.847 -1.387 -0.402 RESID 11 (G): 1.337 ----- ----- 0.254 ----- 0.726 RESID 12 (K): 1.775 -0.250 ----- 1.251 -0.174 -0.217 RESID 13 (T): 2.139 -0.145 ----- 1.719 0.252 0.052 RESID 14 (L): 5.981 -0.050 ----- -0.963 -1.124 0.839 RESID 15 (T): 4.298 -0.167 ----- 0.341 0.675 0.481 RESID 16 (L): -1.753 -0.088 ----- -0.493 -1.247 0.364 RESID 17 (T): -2.962 -0.402 ----- -0.131 -0.319 -0.137 RESID 18 (V): -3.122 -0.688 ----- -1.038 1.275 -0.226 RESID 19 (T): 1.052 0.170 ----- 0.392 -1.672 -1.377 RESID 20 (P): ----- 0.492 ----- 0.219 0.064 ----- RESID 21 (E): -2.641 0.033 ----- 0.732 -0.176 -0.112 RESID 22 (F): 7.107 -0.364 ----- 4.651 1.019 -0.067 RESID 23 (T): 3.798 0.251 ----- 0.816 -0.783 0.742 RESID 24 (V): 1.810 -0.137 ----- 0.091 -0.556 0.446 RESID 25 (K): 1.849 -0.027 ----- 0.157 0.611 0.344 RESID 26 (E): -1.209 -0.504 ----- 0.121 -0.340 0.104 RESID 27 (L): 1.982 -0.070 ----- 0.692 -0.060 0.291 RESID 28 (A): 0.929 -0.255 ----- 0.908 -0.430 1.269 RESID 29 (E): -1.037 -0.272 ----- 1.163 -0.138 0.568 RESID 30 (E): 1.278 0.119 ----- 0.076 -1.216 0.153 RESID 31 (I): -0.551 -0.600 ----- 2.749 0.111 0.837 RESID 32 (A): -1.318 -0.530 ----- 1.432 -0.947 0.981 RESID 33 (R): -1.139 0.033 ----- 0.284 0.114 0.181 RESID 34 (R): 1.181 -0.158 ----- 0.540 -0.319 -0.149 RESID 35 (L): -3.084 -0.108 ----- -0.508 0.006 0.502 RESID 36 (G): 2.530 ----- ----- 1.428 ----- -0.147 RESID 37 (L): 0.219 0.042 ----- -0.601 0.676 0.097 RESID 38 (S): 0.631 0.087 ----- -0.587 -0.060 0.369 RESID 39 (P): ----- -0.400 ----- 1.274 -0.736 ----- RESID 40 (E): -0.256 -0.066 ----- 0.506 -0.524 -0.058 RESID 41 (D): -0.214 0.033 ----- -1.189 -0.951 0.305 RESID 42 (I): -3.321 -0.468 ----- -0.804 0.896 -0.196 RESID 43 (K): 0.369 -0.147 ----- 0.410 -0.579 0.049 RESID 44 (L): 0.464 0.850 ----- -1.673 1.502 0.240 RESID 45 (T): -7.736 0.369 ----- -2.473 2.312 0.555 RESID 46 (H): -5.337 0.076 ----- 0.292 1.272 -0.524 RESID 47 (N): 3.562 -0.015 ----- -0.071 -0.147 0.227 RESID 48 (G): -1.798 ----- ----- 0.422 ----- 0.354 RESID 49 (K): -0.723 -0.159 ----- -0.131 -0.466 -0.267 RESID 50 (T): 8.006 -0.759 ----- 2.547 -1.514 0.407 RESID 51 (L): 3.927 -0.151 ----- 0.285 -1.262 0.393 RESID 52 (D): 2.355 -0.067 ----- -1.067 0.559 0.753 RESID 53 (P): ----- -0.316 ----- -0.219 0.873 ----- RESID 54 (S): -2.813 -0.001 ----- 0.224 0.629 0.231 RESID 55 (L): 3.936 0.094 ----- -3.161 0.076 0.348 RESID 56 (T): -1.524 0.428 ----- -0.788 0.559 0.270 RESID 57 (L): -1.587 -0.366 ----- 2.069 -1.839 -0.051 RESID 58 (A): 0.560 -0.290 ----- 0.878 -0.387 0.369 RESID 59 (E): 2.118 -0.251 ----- 1.003 -0.081 -0.503 RESID 60 (Y): -2.044 0.157 ----- 0.638 0.972 -0.159 RESID 61 (G): 1.164 ----- ----- 1.533 ----- 0.351 RESID 62 (I): -1.905 -0.714 ----- 0.633 -2.433 -0.154 RESID 63 (T): -0.753 -0.432 ----- 0.895 -1.252 -0.992 RESID 64 (P): ----- -0.038 ----- 1.062 0.287 ----- RESID 65 (G): 1.067 ----- ----- -0.230 ----- 0.794 RESID 66 (S): 1.291 -0.480 ----- 4.144 0.470 -0.317 RESID 67 (T): 2.585 0.730 ----- 0.489 1.708 0.521 RESID 68 (I): -0.385 0.326 ----- -1.215 -0.171 0.873 RESID 69 (T): -0.882 -0.427 ----- 1.633 0.071 0.576 RESID 70 (L): 2.996 -0.081 ----- 0.876 1.102 0.126 RESID 71 (E): 7.106 -0.173 ----- -0.279 -0.682 0.673 RESID 72 (I): 1.417 -0.266 ----- -0.517 -2.059 -0.106 RESID 73 (K): 2.464 -0.421 ----- 1.261 -1.333 0.626 RESID 74 (K): 1.238 -0.250 ----- 0.440 -0.179 -0.055 RESID 75 (K): 2.530 -0.287 ----- 0.752 -1.187 0.078 RESID 76 (G): 1.150 ----- ----- 0.756 ----- 0.071 RESID 77 (G): 0.189 ----- ----- -0.092 ----- -0.008 RESID 78 (L): -0.176 -0.385 ----- 0.379 -0.514 0.095 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 72 Average Difference: -0.541 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 84 Average Difference: 0.066 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 77 Average Difference: -0.326 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 70 Average Difference: 0.201 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 72 Average Difference: -0.208 +/- 0.447 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 117.022 4.685 RESID 2 (D): HA 4.798 4.798 4.988 -0.190 RESID 2 (D): CA 54.249 54.249 54.291 -0.042 RESID 2 (D): CB 42.163 42.163 43.139 -0.976 RESID 2 (D): H 8.479 8.479 8.292 0.187 RESID 3 (T): N 109.876 109.876 113.199 -3.323 RESID 3 (T): HA 5.324 5.324 5.331 -0.007 RESID 3 (T): CA 59.553 59.553 60.608 -1.055 RESID 3 (T): CB 72.235 72.235 70.329 1.906 RESID 3 (T): H 7.857 7.857 7.630 0.227 RESID 4 (I): N 115.792 115.792 116.389 -0.597 RESID 4 (I): HA 4.464 4.464 4.565 -0.101 RESID 4 (I): CA 59.314 59.314 59.379 -0.065 RESID 4 (I): CB 41.940 41.940 41.511 0.428 RESID 4 (I): H 8.665 8.665 8.873 -0.208 RESID 5 (N): N 119.913 119.913 119.818 0.095 RESID 5 (N): HA 5.438 5.438 5.767 -0.329 RESID 5 (N): CA 51.594 51.594 51.429 0.165 RESID 5 (N): CB 41.031 41.031 41.222 -0.191 RESID 5 (N): H 8.457 8.457 8.080 0.377 RESID 6 (I): N 122.674 122.674 121.852 0.822 RESID 6 (I): HA 5.035 5.035 4.567 0.468 RESID 6 (I): CA 57.857 57.857 59.507 -1.650 RESID 6 (I): CB 38.947 38.947 38.180 0.767 RESID 6 (I): H 9.426 9.426 8.443 0.983 RESID 7 (T): N 124.398 124.398 124.149 0.249 RESID 7 (T): HA 4.512 4.512 4.942 -0.430 RESID 7 (T): CA 62.639 62.639 61.650 0.989 RESID 7 (T): CB 69.074 69.074 68.845 0.229 RESID 7 (T): H 9.152 9.152 9.135 0.017 RESID 8 (L): N 127.909 127.909 124.390 3.519 RESID 8 (L): HA 4.601 4.601 4.942 -0.341 RESID 8 (L): CA 53.537 53.537 51.820 1.717 RESID 8 (L): CB 39.928 39.928 40.750 -0.822 RESID 8 (L): H 8.992 8.992 7.662 1.330 RESID 9 (P): HA 4.419 4.419 4.214 0.205 RESID 9 (P): CA 65.184 65.184 65.408 -0.224 RESID 9 (P): CB 31.999 31.999 31.626 0.373 RESID 10 (D): N 113.521 113.521 116.457 -2.936 RESID 10 (D): HA 4.490 4.490 4.524 -0.034 RESID 10 (D): CA 53.129 53.129 54.691 -1.562 RESID 10 (D): CB 39.986 39.986 40.672 -0.686 RESID 10 (D): H 7.678 7.678 8.132 -0.454 RESID 11 (G): N 108.658 108.658 107.352 1.306 RESID 11 (G): CA 45.218 45.218 44.938 0.280 RESID 11 (G): H 8.376 8.376 7.978 0.398 RESID 12 (K): N 121.449 121.449 119.774 1.675 RESID 12 (K): HA 4.331 4.331 4.513 -0.182 RESID 12 (K): CA 56.660 56.660 55.605 1.055 RESID 12 (K): CB 33.199 33.199 33.176 0.023 RESID 12 (K): H 7.766 7.766 7.840 -0.074 RESID 13 (T): N 113.928 113.928 110.826 3.102 RESID 13 (T): HA 5.193 5.193 5.633 -0.440 RESID 13 (T): CA 61.734 61.734 60.224 1.510 RESID 13 (T): CB 71.481 71.481 71.578 -0.097 RESID 13 (T): H 8.248 8.248 8.141 0.107 RESID 14 (L): N 128.446 128.446 122.393 6.053 RESID 14 (L): HA 4.739 4.739 4.738 0.001 RESID 14 (L): CA 53.403 53.403 53.670 -0.267 RESID 14 (L): CB 45.480 45.480 45.673 -0.193 RESID 14 (L): H 9.270 9.270 8.339 0.931 RESID 15 (T): N 123.048 123.048 119.220 3.828 RESID 15 (T): HA 5.191 5.191 5.099 0.092 RESID 15 (T): CA 61.986 61.986 61.681 0.305 RESID 15 (T): CB 70.339 70.339 69.408 0.931 RESID 15 (T): H 8.759 8.759 8.240 0.519 RESID 16 (L): N 125.874 125.874 127.500 -1.626 RESID 16 (L): HA 4.770 4.770 4.749 0.021 RESID 16 (L): CA 53.222 53.222 53.647 -0.425 RESID 16 (L): CB 45.322 45.322 46.142 -0.820 RESID 16 (L): H 8.551 8.551 8.712 -0.161 RESID 17 (T): N 117.080 117.080 117.807 -0.727 RESID 17 (T): HA 4.629 4.629 5.240 -0.611 RESID 17 (T): CA 61.950 61.950 60.702 1.248 RESID 17 (T): CB 69.202 69.202 69.064 0.138 RESID 17 (T): H 8.342 8.342 8.285 0.057 RESID 18 (V): N 116.699 116.699 121.417 -4.718 RESID 18 (V): HA 3.910 3.910 4.193 -0.283 RESID 18 (V): CA 58.565 58.565 59.378 -0.813 RESID 18 (V): CB 35.910 35.910 34.680 1.230 RESID 18 (V): H 8.131 8.131 8.577 -0.446 RESID 19 (T): N 110.389 110.389 107.909 2.480 RESID 19 (T): HA 4.807 4.807 4.922 -0.115 RESID 19 (T): CA 58.916 58.916 58.297 0.619 RESID 19 (T): CB 68.674 68.674 69.853 -1.179 RESID 19 (T): H 6.219 6.219 7.763 -1.544 RESID 20 (P): HA 4.382 4.382 4.397 -0.015 RESID 20 (P): CA 65.110 65.110 64.633 0.477 RESID 20 (P): CB 31.996 31.996 32.010 -0.014 RESID 21 (E): N 113.087 113.087 115.454 -2.367 RESID 21 (E): HA 4.350 4.350 4.308 0.042 RESID 21 (E): CA 56.513 56.513 55.913 0.600 RESID 21 (E): CB 29.153 29.153 29.711 -0.558 RESID 21 (E): H 7.960 7.960 8.315 -0.355 RESID 22 (F): N 123.828 123.828 119.839 3.989 RESID 22 (F): HA 4.518 4.518 4.775 -0.257 RESID 22 (F): CA 58.778 58.778 58.418 0.360 RESID 22 (F): CB 40.224 40.224 40.497 -0.273 RESID 22 (F): H 7.724 7.724 7.646 0.078 RESID 23 (T): N 114.031 114.031 112.801 1.230 RESID 23 (T): HA 4.791 4.791 4.526 0.265 RESID 23 (T): CA 60.340 60.340 60.300 0.040 RESID 23 (T): CB 71.791 71.791 71.169 0.622 RESID 23 (T): H 8.504 8.504 7.822 0.682 RESID 24 (V): N 122.541 122.541 120.645 1.896 RESID 24 (V): HA 3.427 3.427 3.716 -0.289 RESID 24 (V): CA 66.745 66.745 66.973 -0.228 RESID 24 (V): CB 30.735 30.735 31.227 -0.492 RESID 24 (V): H 8.918 8.918 8.496 0.422 RESID 25 (K): N 121.079 121.079 119.000 2.079 RESID 25 (K): HA 3.912 3.912 3.987 -0.075 RESID 25 (K): CA 59.950 59.950 59.671 0.279 RESID 25 (K): CB 32.824 32.824 32.235 0.589 RESID 25 (K): H 8.622 8.622 8.314 0.308 RESID 26 (E): N 118.646 118.646 120.857 -2.211 RESID 26 (E): HA 3.859 3.859 4.371 -0.512 RESID 26 (E): CA 59.012 59.012 59.051 -0.039 RESID 26 (E): CB 29.344 29.344 29.556 -0.212 RESID 26 (E): H 7.734 7.734 7.505 0.229 RESID 27 (L): N 122.155 122.155 120.424 1.731 RESID 27 (L): HA 4.136 4.136 4.186 -0.050 RESID 27 (L): CA 58.226 58.226 58.171 0.055 RESID 27 (L): CB 41.986 41.986 42.157 -0.171 RESID 27 (L): H 8.000 8.000 8.468 -0.468 RESID 28 (A): N 121.362 121.362 120.048 1.314 RESID 28 (A): HA 3.837 3.837 4.084 -0.247 RESID 28 (A): CA 55.872 55.872 55.026 0.846 RESID 28 (A): CB 17.902 17.902 18.271 -0.369 RESID 28 (A): H 8.899 8.899 7.802 1.097 RESID 29 (E): N 116.582 116.582 117.889 -1.307 RESID 29 (E): HA 3.814 3.814 4.053 -0.239 RESID 29 (E): CA 59.849 59.849 58.745 1.104 RESID 29 (E): CB 29.185 29.185 29.210 -0.025 RESID 29 (E): H 8.437 8.437 7.950 0.487 RESID 30 (E): N 121.430 121.430 120.391 1.039 RESID 30 (E): HA 4.293 4.293 4.196 0.097 RESID 30 (E): CA 58.829 58.829 59.152 -0.323 RESID 30 (E): CB 28.720 28.720 29.675 -0.955 RESID 30 (E): H 7.877 7.877 7.771 0.106 RESID 31 (I): N 119.644 119.644 120.414 -0.770 RESID 31 (I): HA 3.289 3.289 3.821 -0.532 RESID 31 (I): CA 65.937 65.937 63.349 2.588 RESID 31 (I): CB 38.338 38.338 38.040 0.298 RESID 31 (I): H 8.438 8.438 7.478 0.960 RESID 32 (A): N 120.190 120.190 121.751 -1.561 RESID 32 (A): HA 3.637 3.637 4.058 -0.421 RESID 32 (A): CA 56.071 56.071 55.249 0.822 RESID 32 (A): CB 17.287 17.287 18.093 -0.805 RESID 32 (A): H 8.609 8.609 7.775 0.834 RESID 33 (R): N 116.846 116.846 117.115 -0.269 RESID 33 (R): HA 4.085 4.085 4.081 0.004 RESID 33 (R): CA 59.367 59.367 59.086 0.281 RESID 33 (R): CB 30.575 30.575 30.328 0.247 RESID 33 (R): H 7.817 7.817 7.643 0.174 RESID 34 (R): N 118.212 118.212 118.220 -0.008 RESID 34 (R): HA 4.078 4.078 4.146 -0.068 RESID 34 (R): CA 58.321 58.321 58.393 -0.072 RESID 34 (R): CB 29.771 29.771 29.790 -0.019 RESID 34 (R): H 7.922 7.922 7.856 0.066 RESID 35 (L): N 115.523 115.523 117.984 -2.461 RESID 35 (L): HA 4.426 4.426 4.449 -0.023 RESID 35 (L): CA 54.601 54.601 55.398 -0.797 RESID 35 (L): CB 42.895 42.895 42.739 0.156 RESID 35 (L): H 7.999 7.999 7.573 0.426 RESID 36 (G): N 110.277 110.277 106.784 3.493 RESID 36 (G): CA 46.906 46.906 45.340 1.566 RESID 36 (G): H 7.864 7.864 7.666 0.198 RESID 37 (L): N 119.310 119.310 118.695 0.615 RESID 37 (L): HA 4.691 4.691 4.843 -0.152 RESID 37 (L): CA 52.642 52.642 52.897 -0.255 RESID 37 (L): CB 45.355 45.355 45.304 0.050 RESID 37 (L): H 8.025 8.025 8.158 -0.133 RESID 38 (S): N 115.906 115.906 113.322 2.584 RESID 38 (S): HA 4.955 4.955 4.924 0.031 RESID 38 (S): CA 55.376 55.376 55.601 -0.225 RESID 38 (S): CB 63.732 63.732 63.704 0.028 RESID 38 (S): H 8.662 8.662 8.208 0.454 RESID 39 (P): HA 3.976 3.976 4.331 -0.355 RESID 39 (P): CA 65.434 65.434 64.483 0.951 RESID 39 (P): CB 31.527 31.527 32.128 -0.601 RESID 40 (E): N 115.609 115.609 116.837 -1.228 RESID 40 (E): HA 4.115 4.115 4.185 -0.070 RESID 40 (E): CA 57.861 57.861 57.650 0.211 RESID 40 (E): CB 28.842 28.842 29.345 -0.503 RESID 40 (E): H 8.455 8.455 8.544 -0.089 RESID 41 (D): N 118.239 118.239 118.951 -0.712 RESID 41 (D): HA 4.711 4.711 4.687 0.024 RESID 41 (D): CA 54.862 54.862 56.066 -1.204 RESID 41 (D): CB 41.920 41.920 42.228 -0.308 RESID 41 (D): H 7.814 7.814 7.681 0.133 RESID 42 (I): N 116.579 116.579 119.366 -2.787 RESID 42 (I): HA 4.305 4.305 4.347 -0.042 RESID 42 (I): CA 60.232 60.232 61.218 -0.986 RESID 42 (I): CB 39.070 39.070 37.709 1.361 RESID 42 (I): H 7.069 7.069 7.263 -0.194 RESID 43 (K): N 128.374 128.374 128.545 -0.171 RESID 43 (K): HA 4.489 4.489 4.658 -0.169 RESID 43 (K): CA 54.924 54.924 54.629 0.295 RESID 43 (K): CB 35.322 35.322 35.720 -0.398 RESID 43 (K): H 8.709 8.709 8.675 0.034 RESID 44 (L): N 126.700 126.700 126.041 0.659 RESID 44 (L): HA 5.368 5.368 4.508 0.860 RESID 44 (L): CA 52.839 52.839 54.918 -2.079 RESID 44 (L): CB 44.529 44.529 42.904 1.625 RESID 44 (L): H 8.929 8.929 8.742 0.186 RESID 45 (T): N 112.945 112.945 119.785 -6.840 RESID 45 (T): HA 5.282 5.282 5.156 0.126 RESID 45 (T): CA 59.240 59.240 61.396 -2.156 RESID 45 (T): CB 72.146 72.146 70.813 1.333 RESID 45 (T): H 8.846 8.846 8.529 0.317 RESID 46 (H): N 120.347 120.347 125.270 -4.923 RESID 46 (H): HA 4.956 4.956 4.954 0.002 RESID 46 (H): CA 55.757 55.757 55.496 0.261 RESID 46 (H): CB 34.673 34.673 32.872 1.801 RESID 46 (H): H 8.620 8.620 8.878 -0.258 RESID 47 (N): N 128.187 128.187 124.732 3.455 RESID 47 (N): HA 4.178 4.178 4.231 -0.053 RESID 47 (N): CA 53.481 53.481 53.812 -0.331 RESID 47 (N): CB 36.888 36.888 36.805 0.083 RESID 47 (N): H 9.136 9.136 8.892 0.244 RESID 48 (G): N 103.028 103.028 105.205 -2.177 RESID 48 (G): CA 45.279 45.279 44.987 0.292 RESID 48 (G): H 8.633 8.633 8.627 0.006 RESID 49 (K): N 121.730 121.730 120.777 0.953 RESID 49 (K): HA 4.572 4.572 4.687 -0.115 RESID 49 (K): CA 54.677 54.677 54.847 -0.170 RESID 49 (K): CB 33.823 33.823 35.498 -1.675 RESID 49 (K): H 7.790 7.790 7.789 0.001 RESID 50 (T): N 121.190 121.190 115.482 5.708 RESID 50 (T): HA 4.254 4.254 5.110 -0.856 RESID 50 (T): CA 63.304 63.304 61.084 2.220 RESID 50 (T): CB 68.732 68.732 69.999 -1.267 RESID 50 (T): H 8.735 8.735 8.428 0.307 RESID 51 (L): N 127.406 127.406 123.579 3.827 RESID 51 (L): HA 3.973 3.973 4.214 -0.241 RESID 51 (L): CA 54.125 54.125 54.051 0.074 RESID 51 (L): CB 41.715 41.715 43.298 -1.583 RESID 51 (L): H 8.586 8.586 8.120 0.466 RESID 52 (D): N 126.711 126.711 125.185 1.526 RESID 52 (D): HA 4.840 4.840 4.955 -0.115 RESID 52 (D): CA 51.377 51.377 52.356 -0.979 RESID 52 (D): CB 43.019 43.019 42.376 0.644 RESID 52 (D): H 8.974 8.974 8.076 0.898 RESID 53 (P): HA 4.095 4.095 4.435 -0.340 RESID 53 (P): CA 64.240 64.240 64.312 -0.072 RESID 53 (P): CB 33.077 33.077 32.276 0.801 RESID 54 (S): N 110.024 110.024 113.006 -2.982 RESID 54 (S): HA 4.330 4.330 4.293 0.037 RESID 54 (S): CA 59.971 59.971 59.882 0.089 RESID 54 (S): CB 63.881 63.881 63.079 0.802 RESID 54 (S): H 8.643 8.643 8.470 0.173 RESID 55 (L): N 123.514 123.514 121.834 1.680 RESID 55 (L): HA 4.645 4.645 4.640 0.005 RESID 55 (L): CA 50.579 50.579 53.955 -3.376 RESID 55 (L): CB 43.928 43.928 43.332 0.596 RESID 55 (L): H 7.722 7.722 7.391 0.331 RESID 56 (T): N 107.845 107.845 108.692 -0.847 RESID 56 (T): HA 4.921 4.921 4.599 0.322 RESID 56 (T): CA 60.266 60.266 60.472 -0.206 RESID 56 (T): CB 71.553 71.553 70.651 0.902 RESID 56 (T): H 8.335 8.335 8.003 0.332 RESID 57 (L): N 118.354 118.354 119.969 -1.615 RESID 57 (L): HA 3.992 3.992 4.604 -0.612 RESID 57 (L): CA 58.658 58.658 57.041 1.617 RESID 57 (L): CB 39.774 39.774 42.511 -2.737 RESID 57 (L): H 8.117 8.117 8.961 -0.844 RESID 58 (A): N 120.467 120.467 119.239 1.228 RESID 58 (A): HA 4.075 4.075 4.203 -0.128 RESID 58 (A): CA 55.047 55.047 53.764 1.282 RESID 58 (A): CB 18.267 18.267 18.462 -0.195 RESID 58 (A): H 8.730 8.730 8.373 0.357 RESID 59 (E): N 119.907 119.907 117.552 2.355 RESID 59 (E): HA 3.935 3.935 4.179 -0.244 RESID 59 (E): CA 58.914 58.914 57.485 1.429 RESID 59 (E): CB 29.623 29.623 29.834 -0.211 RESID 59 (E): H 7.890 7.890 8.385 -0.495 RESID 60 (Y): N 116.582 116.582 118.533 -1.951 RESID 60 (Y): HA 4.554 4.554 4.484 0.070 RESID 60 (Y): CA 59.463 59.463 58.832 0.631 RESID 60 (Y): CB 40.288 40.288 39.375 0.913 RESID 60 (Y): H 7.448 7.448 7.633 -0.185 RESID 61 (G): N 109.141 109.141 108.113 1.028 RESID 61 (G): CA 46.380 46.380 45.025 1.355 RESID 61 (G): H 8.067 8.067 7.908 0.159 RESID 62 (I): N 120.506 120.506 121.366 -0.860 RESID 62 (I): HA 3.614 3.614 4.299 -0.685 RESID 62 (I): CA 61.392 61.392 60.893 0.499 RESID 62 (I): CB 36.445 36.445 39.049 -2.604 RESID 62 (I): H 7.416 7.416 7.565 -0.149 RESID 63 (T): N 117.984 117.984 118.570 -0.586 RESID 63 (T): HA 4.528 4.528 4.826 -0.298 RESID 63 (T): CA 58.942 58.942 59.274 -0.332 RESID 63 (T): CB 68.304 68.304 69.179 -0.875 RESID 63 (T): H 7.408 7.408 8.130 -0.722 RESID 64 (P): HA 4.237 4.237 4.271 -0.034 RESID 64 (P): CA 64.568 64.568 62.861 1.707 RESID 64 (P): CB 31.861 31.861 31.900 -0.039 RESID 65 (G): N 112.539 112.539 111.016 1.523 RESID 65 (G): CA 44.719 44.719 45.062 -0.343 RESID 65 (G): H 9.286 9.286 8.327 0.959 RESID 66 (S): N 116.523 116.523 116.577 -0.054 RESID 66 (S): HA 4.535 4.535 4.829 -0.294 RESID 66 (S): CA 60.415 60.415 56.943 3.472 RESID 66 (S): CB 64.604 64.604 65.122 -0.518 RESID 66 (S): H 7.822 7.822 7.907 -0.085 RESID 67 (T): N 118.238 118.238 115.361 2.877 RESID 67 (T): HA 5.342 5.342 4.421 0.921 RESID 67 (T): CA 62.059 62.059 62.009 0.050 RESID 67 (T): CB 70.858 70.858 68.954 1.905 RESID 67 (T): H 8.715 8.715 8.402 0.313 RESID 68 (I): N 126.891 126.891 128.088 -1.197 RESID 68 (I): HA 4.761 4.761 4.445 0.316 RESID 68 (I): CA 59.434 59.434 60.717 -1.283 RESID 68 (I): CB 40.783 40.783 39.330 1.453 RESID 68 (I): H 9.097 9.097 8.130 0.967 RESID 69 (T): N 120.333 120.333 120.954 -0.621 RESID 69 (T): HA 4.566 4.566 5.006 -0.440 RESID 69 (T): CA 63.014 63.014 60.480 2.534 RESID 69 (T): CB 70.043 70.043 69.394 0.649 RESID 69 (T): H 8.903 8.903 8.290 0.613 RESID 70 (L): N 126.490 126.490 122.464 4.026 RESID 70 (L): HA 4.984 4.984 5.409 -0.425 RESID 70 (L): CA 54.088 54.088 53.215 0.873 RESID 70 (L): CB 44.772 44.772 44.123 0.649 RESID 70 (L): H 8.191 8.191 7.811 0.380 RESID 71 (E): N 125.912 125.912 120.184 5.728 RESID 71 (E): HA 4.505 4.505 4.719 -0.214 RESID 71 (E): CA 54.828 54.828 55.611 -0.783 RESID 71 (E): CB 33.391 33.391 33.042 0.349 RESID 71 (E): H 9.089 9.089 8.577 0.512 RESID 72 (I): N 123.229 123.229 123.918 -0.689 RESID 72 (I): HA 4.570 4.570 4.902 -0.332 RESID 72 (I): CA 59.629 59.629 59.785 -0.155 RESID 72 (I): CB 38.376 38.376 40.264 -1.888 RESID 72 (I): H 8.526 8.526 8.481 0.045 RESID 73 (K): N 129.392 129.392 126.335 3.057 RESID 73 (K): HA 4.178 4.178 4.534 -0.356 RESID 73 (K): CA 56.564 56.564 55.353 1.211 RESID 73 (K): CB 33.320 33.320 33.243 0.077 RESID 73 (K): H 8.837 8.837 8.502 0.335 RESID 74 (K): N 123.476 123.476 123.031 0.445 RESID 74 (K): HA 4.255 4.255 4.488 -0.233 RESID 74 (K): CA 56.000 56.000 55.705 0.295 RESID 74 (K): CB 33.223 33.223 34.208 -0.985 RESID 74 (K): H 8.266 8.266 8.408 -0.142 RESID 75 (K): N 124.450 124.450 121.289 3.161 RESID 75 (K): HA 4.245 4.245 4.499 -0.254 RESID 75 (K): CA 56.677 56.677 56.377 0.300 RESID 75 (K): CB 32.876 32.876 33.160 -0.284 RESID 75 (K): H 8.572 8.572 8.747 -0.175 RESID 76 (G): N 110.666 110.666 110.145 0.521 RESID 76 (G): CA 45.330 45.330 44.510 0.820 RESID 76 (G): H 8.549 8.549 8.649 -0.100 RESID 77 (G): N 108.740 108.740 107.647 1.093 RESID 77 (G): CA 45.300 45.300 44.326 0.974 RESID 77 (G): H 8.332 8.332 8.433 -0.101 RESID 78 (L): N 121.371 121.371 121.058 0.313 RESID 78 (L): HA 4.263 4.263 4.623 -0.360 RESID 78 (L): CA 55.127 55.127 55.887 -0.760 RESID 78 (L): CB 42.290 42.290 42.364 -0.074 RESID 78 (L): H 8.165 8.165 8.571 -0.406 N HA C CA CB H RESID 3 (T): -3.323 -0.007 ----- -1.055 1.906 0.227 RESID 4 (I): -0.597 -0.101 ----- -0.065 0.428 -0.208 RESID 5 (N): 0.095 -0.329 ----- 0.165 -0.191 0.377 RESID 6 (I): 0.822 0.468 ----- -1.650 0.767 0.983 RESID 7 (T): 0.249 -0.430 ----- 0.989 0.229 0.017 RESID 8 (L): 3.519 -0.341 ----- 1.717 -0.822 1.330 RESID 9 (P): ----- 0.205 ----- -0.224 0.373 ----- RESID 10 (D): -2.936 -0.034 ----- -1.562 -0.686 -0.454 RESID 11 (G): 1.306 ----- ----- 0.280 ----- 0.398 RESID 12 (K): 1.675 -0.182 ----- 1.055 0.023 -0.074 RESID 13 (T): 3.102 -0.440 ----- 1.510 -0.097 0.107 RESID 14 (L): 6.053 0.001 ----- -0.267 -0.193 0.931 RESID 15 (T): 3.828 0.092 ----- 0.305 0.931 0.519 RESID 16 (L): -1.626 0.021 ----- -0.425 -0.820 -0.161 RESID 17 (T): -0.727 -0.611 ----- 1.248 0.138 0.057 RESID 18 (V): -4.718 -0.283 ----- -0.813 1.230 -0.446 RESID 19 (T): 2.480 -0.115 ----- 0.619 -1.179 -1.544 RESID 20 (P): ----- -0.015 ----- 0.477 -0.014 ----- RESID 21 (E): -2.367 0.042 ----- 0.600 -0.558 -0.355 RESID 22 (F): 3.989 -0.257 ----- 0.360 -0.273 0.078 RESID 23 (T): 1.230 0.265 ----- 0.040 0.622 0.682 RESID 24 (V): 1.896 -0.289 ----- -0.228 -0.492 0.422 RESID 25 (K): 2.079 -0.075 ----- 0.279 0.589 0.308 RESID 26 (E): -2.211 -0.512 ----- -0.039 -0.212 0.229 RESID 27 (L): 1.731 -0.050 ----- 0.055 -0.171 -0.468 RESID 28 (A): 1.314 -0.247 ----- 0.846 -0.369 1.097 RESID 29 (E): -1.307 -0.239 ----- 1.104 -0.025 0.487 RESID 30 (E): 1.039 0.097 ----- -0.323 -0.955 0.106 RESID 31 (I): -0.770 -0.532 ----- 2.588 0.298 0.960 RESID 32 (A): -1.561 -0.421 ----- 0.822 -0.805 0.834 RESID 33 (R): -0.269 0.004 ----- 0.281 0.247 0.174 RESID 34 (R): -0.008 -0.068 ----- -0.072 -0.019 0.066 RESID 35 (L): -2.461 -0.023 ----- -0.797 0.156 0.426 RESID 36 (G): 3.493 ----- ----- 1.566 ----- 0.198 RESID 37 (L): 0.615 -0.152 ----- -0.255 0.050 -0.133 RESID 38 (S): 2.584 0.031 ----- -0.225 0.028 0.454 RESID 39 (P): ----- -0.355 ----- 0.951 -0.601 ----- RESID 40 (E): -1.228 -0.070 ----- 0.211 -0.503 -0.089 RESID 41 (D): -0.712 0.024 ----- -1.204 -0.308 0.133 RESID 42 (I): -2.787 -0.042 ----- -0.986 1.361 -0.194 RESID 43 (K): -0.171 -0.169 ----- 0.295 -0.398 0.034 RESID 44 (L): 0.659 0.860 ----- -2.079 1.625 0.186 RESID 45 (T): -6.840 0.126 ----- -2.156 1.333 0.317 RESID 46 (H): -4.923 0.002 ----- 0.261 1.801 -0.258 RESID 47 (N): 3.455 -0.053 ----- -0.331 0.083 0.244 RESID 48 (G): -2.177 ----- ----- 0.292 ----- 0.006 RESID 49 (K): 0.953 -0.115 ----- -0.170 -1.675 0.001 RESID 50 (T): 5.708 -0.856 ----- 2.220 -1.267 0.307 RESID 51 (L): 3.827 -0.241 ----- 0.074 -1.583 0.466 RESID 52 (D): 1.526 -0.115 ----- -0.979 0.644 0.898 RESID 53 (P): ----- -0.340 ----- -0.072 0.801 ----- RESID 54 (S): -2.982 0.037 ----- 0.089 0.802 0.173 RESID 55 (L): 1.680 0.005 ----- -3.376 0.596 0.331 RESID 56 (T): -0.847 0.322 ----- -0.206 0.902 0.332 RESID 57 (L): -1.615 -0.612 ----- 1.617 -2.737 -0.844 RESID 58 (A): 1.228 -0.128 ----- 1.282 -0.195 0.357 RESID 59 (E): 2.355 -0.244 ----- 1.429 -0.211 -0.495 RESID 60 (Y): -1.951 0.070 ----- 0.631 0.913 -0.185 RESID 61 (G): 1.028 ----- ----- 1.355 ----- 0.159 RESID 62 (I): -0.860 -0.685 ----- 0.499 -2.604 -0.149 RESID 63 (T): -0.586 -0.298 ----- -0.332 -0.875 -0.722 RESID 64 (P): ----- -0.034 ----- 1.707 -0.039 ----- RESID 65 (G): 1.523 ----- ----- -0.343 ----- 0.959 RESID 66 (S): -0.054 -0.294 ----- 3.472 -0.518 -0.085 RESID 67 (T): 2.877 0.921 ----- 0.050 1.905 0.313 RESID 68 (I): -1.197 0.316 ----- -1.283 1.453 0.967 RESID 69 (T): -0.621 -0.440 ----- 2.534 0.649 0.613 RESID 70 (L): 4.026 -0.425 ----- 0.873 0.649 0.380 RESID 71 (E): 5.728 -0.214 ----- -0.783 0.349 0.512 RESID 72 (I): -0.689 -0.332 ----- -0.155 -1.888 0.045 RESID 73 (K): 3.057 -0.356 ----- 1.211 0.077 0.335 RESID 74 (K): 0.445 -0.233 ----- 0.295 -0.985 -0.142 RESID 75 (K): 3.161 -0.254 ----- 0.300 -0.284 -0.175 RESID 76 (G): 0.521 ----- ----- 0.820 ----- -0.100 RESID 77 (G): 1.093 ----- ----- 0.974 ----- -0.101 RESID 78 (L): 0.313 -0.360 ----- -0.760 -0.074 -0.406 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 72 Average Difference: -0.525 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 84 Average Difference: 0.087 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 77 Average Difference: -0.222 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 70 Average Difference: 0.023 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 72 Average Difference: -0.166 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 118.926 2.781 RESID 2 (D): HA 4.798 4.798 4.781 0.017 RESID 2 (D): CA 54.249 54.249 54.240 0.009 RESID 2 (D): CB 42.163 42.163 43.252 -1.089 RESID 2 (D): H 8.479 8.479 8.579 -0.100 RESID 3 (T): N 109.876 109.876 111.875 -1.999 RESID 3 (T): HA 5.324 5.324 5.289 0.035 RESID 3 (T): CA 59.553 59.553 60.661 -1.108 RESID 3 (T): CB 72.235 72.235 71.016 1.219 RESID 3 (T): H 7.857 7.857 7.710 0.147 RESID 4 (I): N 115.792 115.792 116.517 -0.725 RESID 4 (I): HA 4.464 4.464 4.565 -0.101 RESID 4 (I): CA 59.314 59.314 59.422 -0.108 RESID 4 (I): CB 41.940 41.940 41.315 0.625 RESID 4 (I): H 8.665 8.665 8.943 -0.278 RESID 5 (N): N 119.913 119.913 120.629 -0.716 RESID 5 (N): HA 5.438 5.438 5.650 -0.212 RESID 5 (N): CA 51.594 51.594 51.710 -0.116 RESID 5 (N): CB 41.031 41.031 40.571 0.460 RESID 5 (N): H 8.457 8.457 8.105 0.352 RESID 6 (I): N 122.674 122.674 122.576 0.098 RESID 6 (I): HA 5.035 5.035 4.427 0.608 RESID 6 (I): CA 57.857 57.857 59.162 -1.305 RESID 6 (I): CB 38.947 38.947 37.940 1.007 RESID 6 (I): H 9.426 9.426 8.770 0.656 RESID 7 (T): N 124.398 124.398 123.746 0.652 RESID 7 (T): HA 4.512 4.512 4.665 -0.153 RESID 7 (T): CA 62.639 62.639 61.601 1.038 RESID 7 (T): CB 69.074 69.074 68.914 0.160 RESID 7 (T): H 9.152 9.152 8.542 0.610 RESID 8 (L): N 127.909 127.909 127.187 0.722 RESID 8 (L): HA 4.601 4.601 4.705 -0.104 RESID 8 (L): CA 53.537 53.537 52.198 1.339 RESID 8 (L): CB 39.928 39.928 43.150 -3.221 RESID 8 (L): H 8.992 8.992 7.879 1.113 RESID 9 (P): HA 4.419 4.419 4.405 0.014 RESID 9 (P): CA 65.184 65.184 64.657 0.527 RESID 9 (P): CB 31.999 31.999 31.746 0.253 RESID 10 (D): N 113.521 113.521 117.277 -3.756 RESID 10 (D): HA 4.490 4.490 4.644 -0.154 RESID 10 (D): CA 53.129 53.129 54.495 -1.365 RESID 10 (D): CB 39.986 39.986 41.046 -1.060 RESID 10 (D): H 7.678 7.678 8.170 -0.492 RESID 11 (G): N 108.658 108.658 106.957 1.701 RESID 11 (G): CA 45.218 45.218 44.934 0.284 RESID 11 (G): H 8.376 8.376 7.780 0.596 RESID 12 (K): N 121.449 121.449 119.765 1.684 RESID 12 (K): HA 4.331 4.331 4.623 -0.292 RESID 12 (K): CA 56.660 56.660 55.404 1.256 RESID 12 (K): CB 33.199 33.199 33.464 -0.265 RESID 12 (K): H 7.766 7.766 7.743 0.023 RESID 13 (T): N 113.928 113.928 113.094 0.834 RESID 13 (T): HA 5.193 5.193 5.602 -0.409 RESID 13 (T): CA 61.734 61.734 60.207 1.527 RESID 13 (T): CB 71.481 71.481 70.872 0.609 RESID 13 (T): H 8.248 8.248 8.252 -0.004 RESID 14 (L): N 128.446 128.446 122.254 6.192 RESID 14 (L): HA 4.739 4.739 4.794 -0.055 RESID 14 (L): CA 53.403 53.403 54.061 -0.658 RESID 14 (L): CB 45.480 45.480 45.924 -0.444 RESID 14 (L): H 9.270 9.270 8.276 0.994 RESID 15 (T): N 123.048 123.048 118.890 4.158 RESID 15 (T): HA 5.191 5.191 5.060 0.131 RESID 15 (T): CA 61.986 61.986 61.598 0.388 RESID 15 (T): CB 70.339 70.339 69.810 0.529 RESID 15 (T): H 8.759 8.759 8.238 0.521 RESID 16 (L): N 125.874 125.874 128.973 -3.099 RESID 16 (L): HA 4.770 4.770 4.779 -0.009 RESID 16 (L): CA 53.222 53.222 53.603 -0.381 RESID 16 (L): CB 45.322 45.322 46.887 -1.565 RESID 16 (L): H 8.551 8.551 8.966 -0.415 RESID 17 (T): N 117.080 117.080 120.377 -3.297 RESID 17 (T): HA 4.629 4.629 5.027 -0.398 RESID 17 (T): CA 61.950 61.950 61.418 0.532 RESID 17 (T): CB 69.202 69.202 69.580 -0.378 RESID 17 (T): H 8.342 8.342 8.315 0.027 RESID 18 (V): N 116.699 116.699 122.688 -5.989 RESID 18 (V): HA 3.910 3.910 4.097 -0.187 RESID 18 (V): CA 58.565 58.565 58.774 -0.209 RESID 18 (V): CB 35.910 35.910 34.425 1.485 RESID 18 (V): H 8.131 8.131 7.948 0.183 RESID 19 (T): N 110.389 110.389 107.377 3.012 RESID 19 (T): HA 4.807 4.807 4.873 -0.066 RESID 19 (T): CA 58.916 58.916 58.156 0.760 RESID 19 (T): CB 68.674 68.674 70.331 -1.657 RESID 19 (T): H 6.219 6.219 7.487 -1.268 RESID 20 (P): HA 4.382 4.382 4.372 0.010 RESID 20 (P): CA 65.110 65.110 64.755 0.355 RESID 20 (P): CB 31.996 31.996 31.994 0.002 RESID 21 (E): N 113.087 113.087 115.365 -2.278 RESID 21 (E): HA 4.350 4.350 4.316 0.034 RESID 21 (E): CA 56.513 56.513 56.002 0.511 RESID 21 (E): CB 29.153 29.153 29.791 -0.638 RESID 21 (E): H 7.960 7.960 8.318 -0.358 RESID 22 (F): N 123.828 123.828 119.505 4.323 RESID 22 (F): HA 4.518 4.518 4.571 -0.053 RESID 22 (F): CA 58.778 58.778 58.319 0.459 RESID 22 (F): CB 40.224 40.224 40.121 0.103 RESID 22 (F): H 7.724 7.724 7.729 -0.005 RESID 23 (T): N 114.031 114.031 113.721 0.310 RESID 23 (T): HA 4.791 4.791 4.479 0.312 RESID 23 (T): CA 60.340 60.340 60.661 -0.321 RESID 23 (T): CB 71.791 71.791 70.867 0.924 RESID 23 (T): H 8.504 8.504 8.175 0.329 RESID 24 (V): N 122.541 122.541 120.119 2.422 RESID 24 (V): HA 3.427 3.427 3.788 -0.361 RESID 24 (V): CA 66.745 66.745 66.149 0.596 RESID 24 (V): CB 30.735 30.735 30.798 -0.063 RESID 24 (V): H 8.918 8.918 8.475 0.443 RESID 25 (K): N 121.079 121.079 119.592 1.487 RESID 25 (K): HA 3.912 3.912 3.972 -0.060 RESID 25 (K): CA 59.950 59.950 59.945 0.005 RESID 25 (K): CB 32.824 32.824 32.222 0.602 RESID 25 (K): H 8.622 8.622 8.289 0.333 RESID 26 (E): N 118.646 118.646 120.378 -1.732 RESID 26 (E): HA 3.859 3.859 4.320 -0.461 RESID 26 (E): CA 59.012 59.012 59.448 -0.436 RESID 26 (E): CB 29.344 29.344 29.414 -0.070 RESID 26 (E): H 7.734 7.734 7.501 0.233 RESID 27 (L): N 122.155 122.155 120.874 1.281 RESID 27 (L): HA 4.136 4.136 4.295 -0.159 RESID 27 (L): CA 58.226 58.226 57.821 0.405 RESID 27 (L): CB 41.986 41.986 42.163 -0.177 RESID 27 (L): H 8.000 8.000 8.238 -0.238 RESID 28 (A): N 121.362 121.362 120.232 1.130 RESID 28 (A): HA 3.837 3.837 4.056 -0.219 RESID 28 (A): CA 55.872 55.872 55.065 0.807 RESID 28 (A): CB 17.902 17.902 18.248 -0.346 RESID 28 (A): H 8.899 8.899 7.920 0.979 RESID 29 (E): N 116.582 116.582 118.026 -1.444 RESID 29 (E): HA 3.814 3.814 4.054 -0.240 RESID 29 (E): CA 59.849 59.849 58.804 1.045 RESID 29 (E): CB 29.185 29.185 29.184 0.001 RESID 29 (E): H 8.437 8.437 8.000 0.437 RESID 30 (E): N 121.430 121.430 120.463 0.967 RESID 30 (E): HA 4.293 4.293 4.154 0.139 RESID 30 (E): CA 58.829 58.829 59.087 -0.258 RESID 30 (E): CB 28.720 28.720 29.857 -1.137 RESID 30 (E): H 7.877 7.877 7.684 0.193 RESID 31 (I): N 119.644 119.644 120.024 -0.380 RESID 31 (I): HA 3.289 3.289 3.887 -0.598 RESID 31 (I): CA 65.937 65.937 63.254 2.683 RESID 31 (I): CB 38.338 38.338 38.142 0.196 RESID 31 (I): H 8.438 8.438 7.494 0.944 RESID 32 (A): N 120.190 120.190 121.918 -1.728 RESID 32 (A): HA 3.637 3.637 4.139 -0.502 RESID 32 (A): CA 56.071 56.071 54.822 1.249 RESID 32 (A): CB 17.287 17.287 18.175 -0.888 RESID 32 (A): H 8.609 8.609 7.835 0.774 RESID 33 (R): N 116.846 116.846 117.924 -1.078 RESID 33 (R): HA 4.085 4.085 4.081 0.004 RESID 33 (R): CA 59.367 59.367 59.021 0.346 RESID 33 (R): CB 30.575 30.575 30.472 0.103 RESID 33 (R): H 7.817 7.817 7.730 0.087 RESID 34 (R): N 118.212 118.212 117.603 0.609 RESID 34 (R): HA 4.078 4.078 4.202 -0.124 RESID 34 (R): CA 58.321 58.321 58.178 0.142 RESID 34 (R): CB 29.771 29.771 29.949 -0.178 RESID 34 (R): H 7.922 7.922 7.947 -0.025 RESID 35 (L): N 115.523 115.523 118.254 -2.731 RESID 35 (L): HA 4.426 4.426 4.470 -0.044 RESID 35 (L): CA 54.601 54.601 55.318 -0.717 RESID 35 (L): CB 42.895 42.895 42.822 0.073 RESID 35 (L): H 7.999 7.999 7.564 0.435 RESID 36 (G): N 110.277 110.277 107.185 3.092 RESID 36 (G): CA 46.906 46.906 45.269 1.637 RESID 36 (G): H 7.864 7.864 7.914 -0.050 RESID 37 (L): N 119.310 119.310 119.070 0.240 RESID 37 (L): HA 4.691 4.691 4.886 -0.195 RESID 37 (L): CA 52.642 52.642 53.082 -0.440 RESID 37 (L): CB 45.355 45.355 45.361 -0.006 RESID 37 (L): H 8.025 8.025 8.153 -0.128 RESID 38 (S): N 115.906 115.906 113.271 2.635 RESID 38 (S): HA 4.955 4.955 5.004 -0.049 RESID 38 (S): CA 55.376 55.376 55.235 0.141 RESID 38 (S): CB 63.732 63.732 64.023 -0.291 RESID 38 (S): H 8.662 8.662 8.183 0.479 RESID 39 (P): HA 3.976 3.976 4.388 -0.412 RESID 39 (P): CA 65.434 65.434 64.350 1.083 RESID 39 (P): CB 31.527 31.527 31.989 -0.462 RESID 40 (E): N 115.609 115.609 115.397 0.212 RESID 40 (E): HA 4.115 4.115 4.155 -0.040 RESID 40 (E): CA 57.861 57.861 57.567 0.294 RESID 40 (E): CB 28.842 28.842 29.423 -0.581 RESID 40 (E): H 8.455 8.455 8.272 0.183 RESID 41 (D): N 118.239 118.239 117.369 0.870 RESID 41 (D): HA 4.711 4.711 4.721 -0.010 RESID 41 (D): CA 54.862 54.862 55.842 -0.980 RESID 41 (D): CB 41.920 41.920 42.568 -0.648 RESID 41 (D): H 7.814 7.814 7.617 0.197 RESID 42 (I): N 116.579 116.579 119.346 -2.767 RESID 42 (I): HA 4.305 4.305 4.522 -0.217 RESID 42 (I): CA 60.232 60.232 61.060 -0.828 RESID 42 (I): CB 39.070 39.070 37.974 1.096 RESID 42 (I): H 7.069 7.069 7.243 -0.174 RESID 43 (K): N 128.374 128.374 128.440 -0.066 RESID 43 (K): HA 4.489 4.489 4.685 -0.196 RESID 43 (K): CA 54.924 54.924 54.569 0.355 RESID 43 (K): CB 35.322 35.322 35.981 -0.659 RESID 43 (K): H 8.709 8.709 8.880 -0.171 RESID 44 (L): N 126.700 126.700 126.339 0.361 RESID 44 (L): HA 5.368 5.368 4.522 0.846 RESID 44 (L): CA 52.839 52.839 54.916 -2.077 RESID 44 (L): CB 44.529 44.529 43.256 1.273 RESID 44 (L): H 8.929 8.929 8.731 0.198 RESID 45 (T): N 112.945 112.945 120.026 -7.081 RESID 45 (T): HA 5.282 5.282 4.948 0.334 RESID 45 (T): CA 59.240 59.240 61.366 -2.126 RESID 45 (T): CB 72.146 72.146 70.022 2.124 RESID 45 (T): H 8.846 8.846 8.260 0.586 RESID 46 (H): N 120.347 120.347 125.667 -5.320 RESID 46 (H): HA 4.956 4.956 4.851 0.105 RESID 46 (H): CA 55.757 55.757 55.555 0.202 RESID 46 (H): CB 34.673 34.673 33.058 1.615 RESID 46 (H): H 8.620 8.620 9.072 -0.452 RESID 47 (N): N 128.187 128.187 125.065 3.122 RESID 47 (N): HA 4.178 4.178 4.303 -0.125 RESID 47 (N): CA 53.481 53.481 53.899 -0.418 RESID 47 (N): CB 36.888 36.888 36.775 0.113 RESID 47 (N): H 9.136 9.136 9.053 0.083 RESID 48 (G): N 103.028 103.028 105.680 -2.652 RESID 48 (G): CA 45.279 45.279 45.009 0.270 RESID 48 (G): H 8.633 8.633 8.468 0.165 RESID 49 (K): N 121.730 121.730 122.937 -1.207 RESID 49 (K): HA 4.572 4.572 4.687 -0.115 RESID 49 (K): CA 54.677 54.677 55.277 -0.600 RESID 49 (K): CB 33.823 33.823 33.940 -0.117 RESID 49 (K): H 7.790 7.790 8.112 -0.322 RESID 50 (T): N 121.190 121.190 114.348 6.842 RESID 50 (T): HA 4.254 4.254 4.995 -0.741 RESID 50 (T): CA 63.304 63.304 60.684 2.620 RESID 50 (T): CB 68.732 68.732 70.073 -1.341 RESID 50 (T): H 8.735 8.735 8.375 0.360 RESID 51 (L): N 127.406 127.406 123.005 4.401 RESID 51 (L): HA 3.973 3.973 4.141 -0.168 RESID 51 (L): CA 54.125 54.125 54.385 -0.260 RESID 51 (L): CB 41.715 41.715 42.862 -1.147 RESID 51 (L): H 8.586 8.586 8.241 0.345 RESID 52 (D): N 126.711 126.711 125.385 1.326 RESID 52 (D): HA 4.840 4.840 4.965 -0.125 RESID 52 (D): CA 51.377 51.377 52.296 -0.919 RESID 52 (D): CB 43.019 43.019 42.453 0.566 RESID 52 (D): H 8.974 8.974 7.857 1.117 RESID 53 (P): HA 4.095 4.095 4.462 -0.367 RESID 53 (P): CA 64.240 64.240 64.380 -0.140 RESID 53 (P): CB 33.077 33.077 32.199 0.878 RESID 54 (S): N 110.024 110.024 113.776 -3.752 RESID 54 (S): HA 4.330 4.330 4.311 0.019 RESID 54 (S): CA 59.971 59.971 59.829 0.142 RESID 54 (S): CB 63.881 63.881 63.152 0.729 RESID 54 (S): H 8.643 8.643 8.489 0.154 RESID 55 (L): N 123.514 123.514 121.389 2.125 RESID 55 (L): HA 4.645 4.645 4.639 0.006 RESID 55 (L): CA 50.579 50.579 54.135 -3.556 RESID 55 (L): CB 43.928 43.928 43.117 0.811 RESID 55 (L): H 7.722 7.722 7.401 0.321 RESID 56 (T): N 107.845 107.845 109.421 -1.576 RESID 56 (T): HA 4.921 4.921 4.572 0.349 RESID 56 (T): CA 60.266 60.266 60.885 -0.619 RESID 56 (T): CB 71.553 71.553 70.092 1.461 RESID 56 (T): H 8.335 8.335 8.036 0.299 RESID 57 (L): N 118.354 118.354 120.088 -1.734 RESID 57 (L): HA 3.992 3.992 4.630 -0.638 RESID 57 (L): CA 58.658 58.658 56.799 1.859 RESID 57 (L): CB 39.774 39.774 42.523 -2.748 RESID 57 (L): H 8.117 8.117 8.718 -0.601 RESID 58 (A): N 120.467 120.467 119.746 0.721 RESID 58 (A): HA 4.075 4.075 4.258 -0.183 RESID 58 (A): CA 55.047 55.047 53.480 1.567 RESID 58 (A): CB 18.267 18.267 18.732 -0.465 RESID 58 (A): H 8.730 8.730 8.343 0.387 RESID 59 (E): N 119.907 119.907 117.423 2.484 RESID 59 (E): HA 3.935 3.935 4.221 -0.286 RESID 59 (E): CA 58.914 58.914 57.315 1.599 RESID 59 (E): CB 29.623 29.623 29.541 0.082 RESID 59 (E): H 7.890 7.890 8.426 -0.536 RESID 60 (Y): N 116.582 116.582 118.891 -2.309 RESID 60 (Y): HA 4.554 4.554 4.488 0.066 RESID 60 (Y): CA 59.463 59.463 58.438 1.025 RESID 60 (Y): CB 40.288 40.288 39.395 0.893 RESID 60 (Y): H 7.448 7.448 7.568 -0.120 RESID 61 (G): N 109.141 109.141 108.017 1.124 RESID 61 (G): CA 46.380 46.380 44.910 1.470 RESID 61 (G): H 8.067 8.067 7.961 0.106 RESID 62 (I): N 120.506 120.506 121.081 -0.575 RESID 62 (I): HA 3.614 3.614 4.372 -0.758 RESID 62 (I): CA 61.392 61.392 60.554 0.838 RESID 62 (I): CB 36.445 36.445 39.665 -3.220 RESID 62 (I): H 7.416 7.416 7.618 -0.202 RESID 63 (T): N 117.984 117.984 118.021 -0.037 RESID 63 (T): HA 4.528 4.528 4.872 -0.344 RESID 63 (T): CA 58.942 58.942 58.654 0.288 RESID 63 (T): CB 68.304 68.304 69.354 -1.050 RESID 63 (T): H 7.408 7.408 8.279 -0.871 RESID 64 (P): HA 4.237 4.237 4.231 0.006 RESID 64 (P): CA 64.568 64.568 63.103 1.465 RESID 64 (P): CB 31.861 31.861 31.883 -0.022 RESID 65 (G): N 112.539 112.539 111.878 0.661 RESID 65 (G): CA 44.719 44.719 44.872 -0.153 RESID 65 (G): H 9.286 9.286 8.288 0.998 RESID 66 (S): N 116.523 116.523 116.958 -0.435 RESID 66 (S): HA 4.535 4.535 4.818 -0.283 RESID 66 (S): CA 60.415 60.415 57.525 2.890 RESID 66 (S): CB 64.604 64.604 64.874 -0.270 RESID 66 (S): H 7.822 7.822 7.856 -0.034 RESID 67 (T): N 118.238 118.238 114.506 3.732 RESID 67 (T): HA 5.342 5.342 4.440 0.902 RESID 67 (T): CA 62.059 62.059 61.590 0.469 RESID 67 (T): CB 70.858 70.858 69.036 1.822 RESID 67 (T): H 8.715 8.715 8.306 0.409 RESID 68 (I): N 126.891 126.891 122.580 4.311 RESID 68 (I): HA 4.761 4.761 4.538 0.223 RESID 68 (I): CA 59.434 59.434 59.763 -0.329 RESID 68 (I): CB 40.783 40.783 39.764 1.020 RESID 68 (I): H 9.097 9.097 8.054 1.043 RESID 69 (T): N 120.333 120.333 117.110 3.223 RESID 69 (T): HA 4.566 4.566 4.760 -0.194 RESID 69 (T): CA 63.014 63.014 60.489 2.525 RESID 69 (T): CB 70.043 70.043 69.850 0.193 RESID 69 (T): H 8.903 8.903 8.415 0.488 RESID 70 (L): N 126.490 126.490 121.979 4.511 RESID 70 (L): HA 4.984 4.984 5.023 -0.039 RESID 70 (L): CA 54.088 54.088 53.634 0.454 RESID 70 (L): CB 44.772 44.772 44.254 0.518 RESID 70 (L): H 8.191 8.191 7.948 0.243 RESID 71 (E): N 125.912 125.912 119.213 6.699 RESID 71 (E): HA 4.505 4.505 4.638 -0.133 RESID 71 (E): CA 54.828 54.828 54.770 0.058 RESID 71 (E): CB 33.391 33.391 34.192 -0.801 RESID 71 (E): H 9.089 9.089 8.624 0.465 RESID 72 (I): N 123.229 123.229 122.693 0.536 RESID 72 (I): HA 4.570 4.570 4.952 -0.382 RESID 72 (I): CA 59.629 59.629 59.893 -0.264 RESID 72 (I): CB 38.376 38.376 40.790 -2.414 RESID 72 (I): H 8.526 8.526 8.542 -0.016 RESID 73 (K): N 129.392 129.392 126.944 2.448 RESID 73 (K): HA 4.178 4.178 4.630 -0.452 RESID 73 (K): CA 56.564 56.564 55.808 0.756 RESID 73 (K): CB 33.320 33.320 33.600 -0.280 RESID 73 (K): H 8.837 8.837 8.254 0.583 RESID 74 (K): N 123.476 123.476 120.693 2.783 RESID 74 (K): HA 4.255 4.255 4.443 -0.188 RESID 74 (K): CA 56.000 56.000 56.295 -0.295 RESID 74 (K): CB 33.223 33.223 34.195 -0.972 RESID 74 (K): H 8.266 8.266 8.453 -0.187 RESID 75 (K): N 124.450 124.450 121.297 3.153 RESID 75 (K): HA 4.245 4.245 4.522 -0.277 RESID 75 (K): CA 56.677 56.677 55.966 0.711 RESID 75 (K): CB 32.876 32.876 33.479 -0.603 RESID 75 (K): H 8.572 8.572 8.067 0.505 RESID 76 (G): N 110.666 110.666 108.965 1.701 RESID 76 (G): CA 45.330 45.330 45.505 -0.175 RESID 76 (G): H 8.549 8.549 8.222 0.327 RESID 77 (G): N 108.740 108.740 109.166 -0.426 RESID 77 (G): CA 45.300 45.300 45.090 0.210 RESID 77 (G): H 8.332 8.332 8.031 0.301 RESID 78 (L): N 121.371 121.371 124.234 -2.863 RESID 78 (L): HA 4.263 4.263 4.748 -0.485 RESID 78 (L): CA 55.127 55.127 54.629 0.498 RESID 78 (L): CB 42.290 42.290 41.752 0.538 RESID 78 (L): H 8.165 8.165 8.317 -0.152 N HA C CA CB H RESID 3 (T): -1.999 0.035 ----- -1.108 1.219 0.147 RESID 4 (I): -0.725 -0.101 ----- -0.108 0.625 -0.278 RESID 5 (N): -0.716 -0.212 ----- -0.116 0.460 0.352 RESID 6 (I): 0.098 0.608 ----- -1.305 1.007 0.656 RESID 7 (T): 0.652 -0.153 ----- 1.038 0.160 0.610 RESID 8 (L): 0.722 -0.104 ----- 1.339 -3.221 1.113 RESID 9 (P): ----- 0.014 ----- 0.527 0.253 ----- RESID 10 (D): -3.756 -0.154 ----- -1.365 -1.060 -0.492 RESID 11 (G): 1.701 ----- ----- 0.284 ----- 0.596 RESID 12 (K): 1.684 -0.292 ----- 1.256 -0.265 0.023 RESID 13 (T): 0.834 -0.409 ----- 1.527 0.609 -0.004 RESID 14 (L): 6.192 -0.055 ----- -0.658 -0.444 0.994 RESID 15 (T): 4.158 0.131 ----- 0.388 0.529 0.521 RESID 16 (L): -3.099 -0.009 ----- -0.381 -1.565 -0.415 RESID 17 (T): -3.297 -0.398 ----- 0.532 -0.378 0.027 RESID 18 (V): -5.989 -0.187 ----- -0.209 1.485 0.183 RESID 19 (T): 3.012 -0.066 ----- 0.760 -1.657 -1.268 RESID 20 (P): ----- 0.010 ----- 0.355 0.002 ----- RESID 21 (E): -2.278 0.034 ----- 0.511 -0.638 -0.358 RESID 22 (F): 4.323 -0.053 ----- 0.459 0.103 -0.005 RESID 23 (T): 0.310 0.312 ----- -0.321 0.924 0.329 RESID 24 (V): 2.422 -0.361 ----- 0.596 -0.063 0.443 RESID 25 (K): 1.487 -0.060 ----- 0.005 0.602 0.333 RESID 26 (E): -1.732 -0.461 ----- -0.436 -0.070 0.233 RESID 27 (L): 1.281 -0.159 ----- 0.405 -0.177 -0.238 RESID 28 (A): 1.130 -0.219 ----- 0.807 -0.346 0.979 RESID 29 (E): -1.444 -0.240 ----- 1.045 0.001 0.437 RESID 30 (E): 0.967 0.139 ----- -0.258 -1.137 0.193 RESID 31 (I): -0.380 -0.598 ----- 2.683 0.196 0.944 RESID 32 (A): -1.728 -0.502 ----- 1.249 -0.888 0.774 RESID 33 (R): -1.078 0.004 ----- 0.346 0.103 0.087 RESID 34 (R): 0.609 -0.124 ----- 0.142 -0.178 -0.025 RESID 35 (L): -2.731 -0.044 ----- -0.717 0.073 0.435 RESID 36 (G): 3.092 ----- ----- 1.637 ----- -0.050 RESID 37 (L): 0.240 -0.195 ----- -0.440 -0.006 -0.128 RESID 38 (S): 2.635 -0.049 ----- 0.141 -0.291 0.479 RESID 39 (P): ----- -0.412 ----- 1.083 -0.462 ----- RESID 40 (E): 0.212 -0.040 ----- 0.294 -0.581 0.183 RESID 41 (D): 0.870 -0.010 ----- -0.980 -0.648 0.197 RESID 42 (I): -2.767 -0.217 ----- -0.828 1.096 -0.174 RESID 43 (K): -0.066 -0.196 ----- 0.355 -0.659 -0.171 RESID 44 (L): 0.361 0.846 ----- -2.077 1.273 0.198 RESID 45 (T): -7.081 0.334 ----- -2.126 2.124 0.586 RESID 46 (H): -5.320 0.105 ----- 0.202 1.615 -0.452 RESID 47 (N): 3.122 -0.125 ----- -0.418 0.113 0.083 RESID 48 (G): -2.652 ----- ----- 0.270 ----- 0.165 RESID 49 (K): -1.207 -0.115 ----- -0.600 -0.117 -0.322 RESID 50 (T): 6.842 -0.741 ----- 2.620 -1.341 0.360 RESID 51 (L): 4.401 -0.168 ----- -0.260 -1.147 0.345 RESID 52 (D): 1.326 -0.125 ----- -0.919 0.566 1.117 RESID 53 (P): ----- -0.367 ----- -0.140 0.878 ----- RESID 54 (S): -3.752 0.019 ----- 0.142 0.729 0.154 RESID 55 (L): 2.125 0.006 ----- -3.556 0.811 0.321 RESID 56 (T): -1.576 0.349 ----- -0.619 1.461 0.299 RESID 57 (L): -1.734 -0.638 ----- 1.859 -2.748 -0.601 RESID 58 (A): 0.721 -0.183 ----- 1.567 -0.465 0.387 RESID 59 (E): 2.484 -0.286 ----- 1.599 0.082 -0.536 RESID 60 (Y): -2.309 0.066 ----- 1.025 0.893 -0.120 RESID 61 (G): 1.124 ----- ----- 1.470 ----- 0.106 RESID 62 (I): -0.575 -0.758 ----- 0.838 -3.220 -0.202 RESID 63 (T): -0.037 -0.344 ----- 0.288 -1.050 -0.871 RESID 64 (P): ----- 0.006 ----- 1.465 -0.022 ----- RESID 65 (G): 0.661 ----- ----- -0.153 ----- 0.998 RESID 66 (S): -0.435 -0.283 ----- 2.890 -0.270 -0.034 RESID 67 (T): 3.732 0.902 ----- 0.469 1.822 0.409 RESID 68 (I): 4.311 0.223 ----- -0.329 1.020 1.043 RESID 69 (T): 3.223 -0.194 ----- 2.525 0.193 0.488 RESID 70 (L): 4.511 -0.039 ----- 0.454 0.518 0.243 RESID 71 (E): 6.699 -0.133 ----- 0.058 -0.801 0.465 RESID 72 (I): 0.536 -0.382 ----- -0.264 -2.414 -0.016 RESID 73 (K): 2.448 -0.452 ----- 0.756 -0.280 0.583 RESID 74 (K): 2.783 -0.188 ----- -0.295 -0.972 -0.187 RESID 75 (K): 3.153 -0.277 ----- 0.711 -0.603 0.505 RESID 76 (G): 1.701 ----- ----- -0.175 ----- 0.327 RESID 77 (G): -0.426 ----- ----- 0.210 ----- 0.301 RESID 78 (L): -2.863 -0.485 ----- 0.498 0.538 -0.152 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 72 Average Difference: -0.471 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 84 Average Difference: 0.068 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 77 Average Difference: -0.267 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 70 Average Difference: 0.103 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 72 Average Difference: -0.188 +/- 0.459 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.707 121.707 116.752 4.955 RESID 2 (D): HA 4.798 4.798 4.812 -0.014 RESID 2 (D): CA 54.249 54.249 54.349 -0.100 RESID 2 (D): CB 42.163 42.163 42.672 -0.509 RESID 2 (D): H 8.479 8.479 8.207 0.272 RESID 3 (T): N 109.876 109.876 112.391 -2.515 RESID 3 (T): HA 5.324 5.324 5.285 0.039 RESID 3 (T): CA 59.553 59.553 60.470 -0.917 RESID 3 (T): CB 72.235 72.235 70.432 1.803 RESID 3 (T): H 7.857 7.857 7.486 0.371 RESID 4 (I): N 115.792 115.792 116.179 -0.387 RESID 4 (I): HA 4.464 4.464 4.555 -0.091 RESID 4 (I): CA 59.314 59.314 59.448 -0.134 RESID 4 (I): CB 41.940 41.940 41.396 0.544 RESID 4 (I): H 8.665 8.665 8.857 -0.192 RESID 5 (N): N 119.913 119.913 119.316 0.597 RESID 5 (N): HA 5.438 5.438 5.838 -0.400 RESID 5 (N): CA 51.594 51.594 51.522 0.072 RESID 5 (N): CB 41.031 41.031 41.480 -0.449 RESID 5 (N): H 8.457 8.457 8.061 0.396 RESID 6 (I): N 122.674 122.674 122.094 0.580 RESID 6 (I): HA 5.035 5.035 4.562 0.473 RESID 6 (I): CA 57.857 57.857 60.817 -2.960 RESID 6 (I): CB 38.947 38.947 40.994 -2.047 RESID 6 (I): H 9.426 9.426 8.501 0.925 RESID 7 (T): N 124.398 124.398 123.349 1.049 RESID 7 (T): HA 4.512 4.512 4.675 -0.163 RESID 7 (T): CA 62.639 62.639 61.978 0.661 RESID 7 (T): CB 69.074 69.074 69.459 -0.385 RESID 7 (T): H 9.152 9.152 9.135 0.017 RESID 8 (L): N 127.909 127.909 125.952 1.957 RESID 8 (L): HA 4.601 4.601 4.793 -0.192 RESID 8 (L): CA 53.537 53.537 51.998 1.539 RESID 8 (L): CB 39.928 39.928 43.220 -3.292 RESID 8 (L): H 8.992 8.992 8.028 0.964 RESID 9 (P): HA 4.419 4.419 4.410 0.009 RESID 9 (P): CA 65.184 65.184 64.685 0.499 RESID 9 (P): CB 31.999 31.999 31.756 0.243 RESID 10 (D): N 113.521 113.521 117.273 -3.752 RESID 10 (D): HA 4.490 4.490 4.653 -0.163 RESID 10 (D): CA 53.129 53.129 54.498 -1.369 RESID 10 (D): CB 39.986 39.986 41.076 -1.090 RESID 10 (D): H 7.678 7.678 8.189 -0.511 RESID 11 (G): N 108.658 108.658 106.849 1.809 RESID 11 (G): CA 45.218 45.218 44.903 0.315 RESID 11 (G): H 8.376 8.376 7.674 0.702 RESID 12 (K): N 121.449 121.449 119.863 1.586 RESID 12 (K): HA 4.331 4.331 4.634 -0.303 RESID 12 (K): CA 56.660 56.660 55.190 1.470 RESID 12 (K): CB 33.199 33.199 33.605 -0.406 RESID 12 (K): H 7.766 7.766 7.855 -0.089 RESID 13 (T): N 113.928 113.928 113.227 0.701 RESID 13 (T): HA 5.193 5.193 5.482 -0.289 RESID 13 (T): CA 61.734 61.734 60.230 1.504 RESID 13 (T): CB 71.481 71.481 70.767 0.714 RESID 13 (T): H 8.248 8.248 8.288 -0.040 RESID 14 (L): N 128.446 128.446 122.079 6.367 RESID 14 (L): HA 4.739 4.739 4.760 -0.021 RESID 14 (L): CA 53.403 53.403 54.076 -0.673 RESID 14 (L): CB 45.480 45.480 46.610 -1.130 RESID 14 (L): H 9.270 9.270 8.454 0.816 RESID 15 (T): N 123.048 123.048 117.862 5.186 RESID 15 (T): HA 5.191 5.191 5.171 0.020 RESID 15 (T): CA 61.986 61.986 61.416 0.570 RESID 15 (T): CB 70.339 70.339 69.814 0.525 RESID 15 (T): H 8.759 8.759 8.209 0.550 RESID 16 (L): N 125.874 125.874 128.096 -2.222 RESID 16 (L): HA 4.770 4.770 4.815 -0.045 RESID 16 (L): CA 53.222 53.222 53.697 -0.475 RESID 16 (L): CB 45.322 45.322 46.650 -1.328 RESID 16 (L): H 8.551 8.551 8.574 -0.023 RESID 17 (T): N 117.080 117.080 116.726 0.354 RESID 17 (T): HA 4.629 4.629 5.074 -0.445 RESID 17 (T): CA 61.950 61.950 60.857 1.093 RESID 17 (T): CB 69.202 69.202 69.265 -0.063 RESID 17 (T): H 8.342 8.342 8.303 0.039 RESID 18 (V): N 116.699 116.699 121.516 -4.817 RESID 18 (V): HA 3.910 3.910 4.133 -0.223 RESID 18 (V): CA 58.565 58.565 59.089 -0.524 RESID 18 (V): CB 35.910 35.910 33.975 1.935 RESID 18 (V): H 8.131 8.131 7.966 0.165 RESID 19 (T): N 110.389 110.389 107.405 2.984 RESID 19 (T): HA 4.807 4.807 4.896 -0.089 RESID 19 (T): CA 58.916 58.916 58.995 -0.079 RESID 19 (T): CB 68.674 68.674 70.161 -1.487 RESID 19 (T): H 6.219 6.219 7.720 -1.501 RESID 20 (P): HA 4.382 4.382 4.407 -0.025 RESID 20 (P): CA 65.110 65.110 64.755 0.354 RESID 20 (P): CB 31.996 31.996 32.103 -0.107 RESID 21 (E): N 113.087 113.087 115.279 -2.192 RESID 21 (E): HA 4.350 4.350 4.303 0.047 RESID 21 (E): CA 56.513 56.513 55.955 0.558 RESID 21 (E): CB 29.153 29.153 29.702 -0.549 RESID 21 (E): H 7.960 7.960 8.299 -0.339 RESID 22 (F): N 123.828 123.828 119.449 4.379 RESID 22 (F): HA 4.518 4.518 4.572 -0.054 RESID 22 (F): CA 58.778 58.778 58.333 0.445 RESID 22 (F): CB 40.224 40.224 40.316 -0.092 RESID 22 (F): H 7.724 7.724 7.675 0.049 RESID 23 (T): N 114.031 114.031 113.882 0.149 RESID 23 (T): HA 4.791 4.791 4.442 0.349 RESID 23 (T): CA 60.340 60.340 60.777 -0.437 RESID 23 (T): CB 71.791 71.791 70.828 0.963 RESID 23 (T): H 8.504 8.504 8.138 0.366 RESID 24 (V): N 122.541 122.541 120.383 2.158 RESID 24 (V): HA 3.427 3.427 3.757 -0.330 RESID 24 (V): CA 66.745 66.745 66.231 0.514 RESID 24 (V): CB 30.735 30.735 30.762 -0.027 RESID 24 (V): H 8.918 8.918 8.374 0.544 RESID 25 (K): N 121.079 121.079 120.180 0.899 RESID 25 (K): HA 3.912 3.912 4.041 -0.129 RESID 25 (K): CA 59.950 59.950 59.620 0.330 RESID 25 (K): CB 32.824 32.824 32.177 0.647 RESID 25 (K): H 8.622 8.622 8.014 0.608 RESID 26 (E): N 118.646 118.646 120.455 -1.809 RESID 26 (E): HA 3.859 3.859 4.320 -0.461 RESID 26 (E): CA 59.012 59.012 59.459 -0.447 RESID 26 (E): CB 29.344 29.344 29.401 -0.057 RESID 26 (E): H 7.734 7.734 7.516 0.218 RESID 27 (L): N 122.155 122.155 120.844 1.311 RESID 27 (L): HA 4.136 4.136 4.268 -0.132 RESID 27 (L): CA 58.226 58.226 57.920 0.306 RESID 27 (L): CB 41.986 41.986 42.134 -0.148 RESID 27 (L): H 8.000 8.000 8.285 -0.285 RESID 28 (A): N 121.362 121.362 120.149 1.213 RESID 28 (A): HA 3.837 3.837 4.053 -0.216 RESID 28 (A): CA 55.872 55.872 55.042 0.830 RESID 28 (A): CB 17.902 17.902 18.250 -0.348 RESID 28 (A): H 8.899 8.899 7.874 1.025 RESID 29 (E): N 116.582 116.582 117.976 -1.394 RESID 29 (E): HA 3.814 3.814 4.036 -0.222 RESID 29 (E): CA 59.849 59.849 58.856 0.993 RESID 29 (E): CB 29.185 29.185 29.149 0.035 RESID 29 (E): H 8.437 8.437 8.007 0.430 RESID 30 (E): N 121.430 121.430 120.468 0.962 RESID 30 (E): HA 4.293 4.293 4.148 0.145 RESID 30 (E): CA 58.829 58.829 59.078 -0.249 RESID 30 (E): CB 28.720 28.720 29.935 -1.215 RESID 30 (E): H 7.877 7.877 7.775 0.102 RESID 31 (I): N 119.644 119.644 119.551 0.093 RESID 31 (I): HA 3.289 3.289 3.874 -0.585 RESID 31 (I): CA 65.937 65.937 63.277 2.660 RESID 31 (I): CB 38.338 38.338 38.128 0.210 RESID 31 (I): H 8.438 8.438 7.441 0.997 RESID 32 (A): N 120.190 120.190 121.942 -1.752 RESID 32 (A): HA 3.637 3.637 4.146 -0.509 RESID 32 (A): CA 56.071 56.071 54.933 1.138 RESID 32 (A): CB 17.287 17.287 18.317 -1.030 RESID 32 (A): H 8.609 8.609 7.850 0.759 RESID 33 (R): N 116.846 116.846 118.161 -1.315 RESID 33 (R): HA 4.085 4.085 4.180 -0.095 RESID 33 (R): CA 59.367 59.367 58.532 0.835 RESID 33 (R): CB 30.575 30.575 30.482 0.093 RESID 33 (R): H 7.817 7.817 7.758 0.059 RESID 34 (R): N 118.212 118.212 119.382 -1.170 RESID 34 (R): HA 4.078 4.078 4.160 -0.082 RESID 34 (R): CA 58.321 58.321 58.554 -0.233 RESID 34 (R): CB 29.771 29.771 30.426 -0.655 RESID 34 (R): H 7.922 7.922 7.705 0.217 RESID 35 (L): N 115.523 115.523 116.762 -1.239 RESID 35 (L): HA 4.426 4.426 4.510 -0.084 RESID 35 (L): CA 54.601 54.601 55.089 -0.488 RESID 35 (L): CB 42.895 42.895 43.260 -0.365 RESID 35 (L): H 7.999 7.999 7.447 0.552 RESID 36 (G): N 110.277 110.277 107.627 2.650 RESID 36 (G): CA 46.906 46.906 45.051 1.855 RESID 36 (G): H 7.864 7.864 7.755 0.109 RESID 37 (L): N 119.310 119.310 120.344 -1.034 RESID 37 (L): HA 4.691 4.691 4.929 -0.238 RESID 37 (L): CA 52.642 52.642 52.772 -0.130 RESID 37 (L): CB 45.355 45.355 44.804 0.551 RESID 37 (L): H 8.025 8.025 8.363 -0.338 RESID 38 (S): N 115.906 115.906 114.299 1.607 RESID 38 (S): HA 4.955 4.955 4.967 -0.012 RESID 38 (S): CA 55.376 55.376 55.573 -0.197 RESID 38 (S): CB 63.732 63.732 63.254 0.478 RESID 38 (S): H 8.662 8.662 8.254 0.408 RESID 39 (P): HA 3.976 3.976 4.285 -0.309 RESID 39 (P): CA 65.434 65.434 64.336 1.098 RESID 39 (P): CB 31.527 31.527 31.968 -0.441 RESID 40 (E): N 115.609 115.609 114.887 0.722 RESID 40 (E): HA 4.115 4.115 4.163 -0.048 RESID 40 (E): CA 57.861 57.861 57.266 0.595 RESID 40 (E): CB 28.842 28.842 29.611 -0.770 RESID 40 (E): H 8.455 8.455 8.349 0.106 RESID 41 (D): N 118.239 118.239 118.091 0.148 RESID 41 (D): HA 4.711 4.711 4.756 -0.045 RESID 41 (D): CA 54.862 54.862 55.913 -1.051 RESID 41 (D): CB 41.920 41.920 42.661 -0.741 RESID 41 (D): H 7.814 7.814 7.734 0.080 RESID 42 (I): N 116.579 116.579 120.071 -3.492 RESID 42 (I): HA 4.305 4.305 4.645 -0.340 RESID 42 (I): CA 60.232 60.232 61.181 -0.949 RESID 42 (I): CB 39.070 39.070 38.059 1.012 RESID 42 (I): H 7.069 7.069 7.302 -0.233 RESID 43 (K): N 128.374 128.374 127.732 0.642 RESID 43 (K): HA 4.489 4.489 4.621 -0.132 RESID 43 (K): CA 54.924 54.924 54.822 0.103 RESID 43 (K): CB 35.322 35.322 35.880 -0.558 RESID 43 (K): H 8.709 8.709 8.645 0.064 RESID 44 (L): N 126.700 126.700 127.296 -0.596 RESID 44 (L): HA 5.368 5.368 4.558 0.810 RESID 44 (L): CA 52.839 52.839 54.966 -2.127 RESID 44 (L): CB 44.529 44.529 42.706 1.823 RESID 44 (L): H 8.929 8.929 8.922 0.007 RESID 45 (T): N 112.945 112.945 120.702 -7.757 RESID 45 (T): HA 5.282 5.282 5.071 0.211 RESID 45 (T): CA 59.240 59.240 61.082 -1.842 RESID 45 (T): CB 72.146 72.146 70.075 2.071 RESID 45 (T): H 8.846 8.846 8.276 0.570 RESID 46 (H): N 120.347 120.347 125.260 -4.913 RESID 46 (H): HA 4.956 4.956 4.857 0.099 RESID 46 (H): CA 55.757 55.757 55.492 0.265 RESID 46 (H): CB 34.673 34.673 32.525 2.148 RESID 46 (H): H 8.620 8.620 9.164 -0.544 RESID 47 (N): N 128.187 128.187 126.204 1.983 RESID 47 (N): HA 4.178 4.178 4.273 -0.095 RESID 47 (N): CA 53.481 53.481 53.823 -0.342 RESID 47 (N): CB 36.888 36.888 37.510 -0.622 RESID 47 (N): H 9.136 9.136 9.242 -0.106 RESID 48 (G): N 103.028 103.028 103.644 -0.616 RESID 48 (G): CA 45.279 45.279 45.134 0.145 RESID 48 (G): H 8.633 8.633 8.554 0.079 RESID 49 (K): N 121.730 121.730 122.579 -0.849 RESID 49 (K): HA 4.572 4.572 4.651 -0.079 RESID 49 (K): CA 54.677 54.677 55.282 -0.605 RESID 49 (K): CB 33.823 33.823 34.156 -0.333 RESID 49 (K): H 7.790 7.790 7.671 0.119 RESID 50 (T): N 121.190 121.190 113.945 7.245 RESID 50 (T): HA 4.254 4.254 5.221 -0.967 RESID 50 (T): CA 63.304 63.304 60.723 2.581 RESID 50 (T): CB 68.732 68.732 70.059 -1.327 RESID 50 (T): H 8.735 8.735 8.350 0.385 RESID 51 (L): N 127.406 127.406 123.213 4.193 RESID 51 (L): HA 3.973 3.973 4.278 -0.305 RESID 51 (L): CA 54.125 54.125 54.010 0.115 RESID 51 (L): CB 41.715 41.715 43.789 -2.074 RESID 51 (L): H 8.586 8.586 8.313 0.273 RESID 52 (D): N 126.711 126.711 124.848 1.863 RESID 52 (D): HA 4.840 4.840 4.938 -0.098 RESID 52 (D): CA 51.377 51.377 52.503 -1.126 RESID 52 (D): CB 43.019 43.019 42.428 0.591 RESID 52 (D): H 8.974 8.974 7.935 1.039 RESID 53 (P): HA 4.095 4.095 4.452 -0.357 RESID 53 (P): CA 64.240 64.240 64.407 -0.167 RESID 53 (P): CB 33.077 33.077 32.184 0.893 RESID 54 (S): N 110.024 110.024 113.547 -3.523 RESID 54 (S): HA 4.330 4.330 4.281 0.049 RESID 54 (S): CA 59.971 59.971 59.877 0.094 RESID 54 (S): CB 63.881 63.881 63.112 0.769 RESID 54 (S): H 8.643 8.643 8.466 0.177 RESID 55 (L): N 123.514 123.514 121.014 2.500 RESID 55 (L): HA 4.645 4.645 4.557 0.088 RESID 55 (L): CA 50.579 50.579 54.319 -3.740 RESID 55 (L): CB 43.928 43.928 42.943 0.985 RESID 55 (L): H 7.722 7.722 7.395 0.327 RESID 56 (T): N 107.845 107.845 109.500 -1.655 RESID 56 (T): HA 4.921 4.921 4.600 0.321 RESID 56 (T): CA 60.266 60.266 60.616 -0.350 RESID 56 (T): CB 71.553 71.553 70.904 0.649 RESID 56 (T): H 8.335 8.335 7.992 0.343 RESID 57 (L): N 118.354 118.354 120.600 -2.246 RESID 57 (L): HA 3.992 3.992 4.535 -0.543 RESID 57 (L): CA 58.658 58.658 57.309 1.349 RESID 57 (L): CB 39.774 39.774 42.217 -2.443 RESID 57 (L): H 8.117 8.117 8.797 -0.680 RESID 58 (A): N 120.467 120.467 119.435 1.032 RESID 58 (A): HA 4.075 4.075 4.206 -0.131 RESID 58 (A): CA 55.047 55.047 53.863 1.184 RESID 58 (A): CB 18.267 18.267 18.391 -0.124 RESID 58 (A): H 8.730 8.730 8.416 0.314 RESID 59 (E): N 119.907 119.907 117.552 2.355 RESID 59 (E): HA 3.935 3.935 4.181 -0.246 RESID 59 (E): CA 58.914 58.914 57.602 1.312 RESID 59 (E): CB 29.623 29.623 29.809 -0.186 RESID 59 (E): H 7.890 7.890 8.410 -0.520 RESID 60 (Y): N 116.582 116.582 119.025 -2.443 RESID 60 (Y): HA 4.554 4.554 4.482 0.072 RESID 60 (Y): CA 59.463 59.463 58.397 1.066 RESID 60 (Y): CB 40.288 40.288 39.541 0.747 RESID 60 (Y): H 7.448 7.448 7.650 -0.202 RESID 61 (G): N 109.141 109.141 108.439 0.702 RESID 61 (G): CA 46.380 46.380 45.009 1.371 RESID 61 (G): H 8.067 8.067 7.798 0.269 RESID 62 (I): N 120.506 120.506 121.088 -0.582 RESID 62 (I): HA 3.614 3.614 4.496 -0.882 RESID 62 (I): CA 61.392 61.392 60.733 0.658 RESID 62 (I): CB 36.445 36.445 38.924 -2.479 RESID 62 (I): H 7.416 7.416 7.558 -0.142 RESID 63 (T): N 117.984 117.984 116.991 0.993 RESID 63 (T): HA 4.528 4.528 4.833 -0.305 RESID 63 (T): CA 58.942 58.942 58.629 0.313 RESID 63 (T): CB 68.304 68.304 69.261 -0.957 RESID 63 (T): H 7.408 7.408 8.223 -0.815 RESID 64 (P): HA 4.237 4.237 4.305 -0.068 RESID 64 (P): CA 64.568 64.568 62.993 1.575 RESID 64 (P): CB 31.861 31.861 31.890 -0.029 RESID 65 (G): N 112.539 112.539 110.823 1.716 RESID 65 (G): CA 44.719 44.719 44.976 -0.257 RESID 65 (G): H 9.286 9.286 8.240 1.046 RESID 66 (S): N 116.523 116.523 116.483 0.040 RESID 66 (S): HA 4.535 4.535 4.787 -0.252 RESID 66 (S): CA 60.415 60.415 57.868 2.547 RESID 66 (S): CB 64.604 64.604 65.519 -0.915 RESID 66 (S): H 7.822 7.822 7.970 -0.148 RESID 67 (T): N 118.238 118.238 115.160 3.078 RESID 67 (T): HA 5.342 5.342 4.431 0.911 RESID 67 (T): CA 62.059 62.059 61.913 0.146 RESID 67 (T): CB 70.858 70.858 69.044 1.814 RESID 67 (T): H 8.715 8.715 8.424 0.291 RESID 68 (I): N 126.891 126.891 127.856 -0.965 RESID 68 (I): HA 4.761 4.761 4.457 0.304 RESID 68 (I): CA 59.434 59.434 60.612 -1.178 RESID 68 (I): CB 40.783 40.783 39.493 1.290 RESID 68 (I): H 9.097 9.097 8.136 0.961 RESID 69 (T): N 120.333 120.333 119.744 0.589 RESID 69 (T): HA 4.566 4.566 4.856 -0.290 RESID 69 (T): CA 63.014 63.014 60.696 2.318 RESID 69 (T): CB 70.043 70.043 69.920 0.123 RESID 69 (T): H 8.903 8.903 8.304 0.599 RESID 70 (L): N 126.490 126.490 122.174 4.316 RESID 70 (L): HA 4.984 4.984 5.438 -0.454 RESID 70 (L): CA 54.088 54.088 52.992 1.096 RESID 70 (L): CB 44.772 44.772 44.597 0.175 RESID 70 (L): H 8.191 8.191 7.800 0.391 RESID 71 (E): N 125.912 125.912 119.883 6.029 RESID 71 (E): HA 4.505 4.505 4.723 -0.218 RESID 71 (E): CA 54.828 54.828 55.632 -0.804 RESID 71 (E): CB 33.391 33.391 33.352 0.039 RESID 71 (E): H 9.089 9.089 8.183 0.906 RESID 72 (I): N 123.229 123.229 122.594 0.635 RESID 72 (I): HA 4.570 4.570 4.897 -0.327 RESID 72 (I): CA 59.629 59.629 59.701 -0.072 RESID 72 (I): CB 38.376 38.376 41.022 -2.646 RESID 72 (I): H 8.526 8.526 8.490 0.036 RESID 73 (K): N 129.392 129.392 126.093 3.299 RESID 73 (K): HA 4.178 4.178 4.657 -0.479 RESID 73 (K): CA 56.564 56.564 55.646 0.918 RESID 73 (K): CB 33.320 33.320 33.483 -0.163 RESID 73 (K): H 8.837 8.837 8.361 0.476 RESID 74 (K): N 123.476 123.476 122.456 1.020 RESID 74 (K): HA 4.255 4.255 4.342 -0.087 RESID 74 (K): CA 56.000 56.000 56.689 -0.689 RESID 74 (K): CB 33.223 33.223 33.350 -0.127 RESID 74 (K): H 8.266 8.266 8.554 -0.288 RESID 75 (K): N 124.450 124.450 120.438 4.012 RESID 75 (K): HA 4.245 4.245 4.505 -0.260 RESID 75 (K): CA 56.677 56.677 55.663 1.014 RESID 75 (K): CB 32.876 32.876 34.334 -1.458 RESID 75 (K): H 8.572 8.572 7.963 0.609 RESID 76 (G): N 110.666 110.666 108.345 2.321 RESID 76 (G): CA 45.330 45.330 45.068 0.262 RESID 76 (G): H 8.549 8.549 8.205 0.344 RESID 77 (G): N 108.740 108.740 108.649 0.091 RESID 77 (G): CA 45.300 45.300 45.260 0.040 RESID 77 (G): H 8.332 8.332 8.219 0.113 RESID 78 (L): N 121.371 121.371 123.838 -2.467 RESID 78 (L): HA 4.263 4.263 4.531 -0.268 RESID 78 (L): CA 55.127 55.127 55.587 -0.460 RESID 78 (L): CB 42.290 42.290 43.023 -0.733 RESID 78 (L): H 8.165 8.165 8.520 -0.355 N HA C CA CB H RESID 3 (T): -2.515 0.039 ----- -0.917 1.803 0.371 RESID 4 (I): -0.387 -0.091 ----- -0.134 0.544 -0.192 RESID 5 (N): 0.597 -0.400 ----- 0.072 -0.449 0.396 RESID 6 (I): 0.580 0.473 ----- -2.960 -2.047 0.925 RESID 7 (T): 1.049 -0.163 ----- 0.661 -0.385 0.017 RESID 8 (L): 1.957 -0.192 ----- 1.539 -3.292 0.964 RESID 9 (P): ----- 0.009 ----- 0.499 0.243 ----- RESID 10 (D): -3.752 -0.163 ----- -1.369 -1.090 -0.511 RESID 11 (G): 1.809 ----- ----- 0.315 ----- 0.702 RESID 12 (K): 1.586 -0.303 ----- 1.470 -0.406 -0.089 RESID 13 (T): 0.701 -0.289 ----- 1.504 0.714 -0.040 RESID 14 (L): 6.367 -0.021 ----- -0.673 -1.130 0.816 RESID 15 (T): 5.186 0.020 ----- 0.570 0.525 0.550 RESID 16 (L): -2.222 -0.045 ----- -0.475 -1.328 -0.023 RESID 17 (T): 0.354 -0.445 ----- 1.093 -0.063 0.039 RESID 18 (V): -4.817 -0.223 ----- -0.524 1.935 0.165 RESID 19 (T): 2.984 -0.089 ----- -0.079 -1.487 -1.501 RESID 20 (P): ----- -0.025 ----- 0.354 -0.107 ----- RESID 21 (E): -2.192 0.047 ----- 0.558 -0.549 -0.339 RESID 22 (F): 4.379 -0.054 ----- 0.445 -0.092 0.049 RESID 23 (T): 0.149 0.349 ----- -0.437 0.963 0.366 RESID 24 (V): 2.158 -0.330 ----- 0.514 -0.027 0.544 RESID 25 (K): 0.899 -0.129 ----- 0.330 0.647 0.608 RESID 26 (E): -1.809 -0.461 ----- -0.447 -0.057 0.218 RESID 27 (L): 1.311 -0.132 ----- 0.306 -0.148 -0.285 RESID 28 (A): 1.213 -0.216 ----- 0.830 -0.348 1.025 RESID 29 (E): -1.394 -0.222 ----- 0.993 0.035 0.430 RESID 30 (E): 0.962 0.145 ----- -0.249 -1.215 0.102 RESID 31 (I): 0.093 -0.585 ----- 2.660 0.210 0.997 RESID 32 (A): -1.752 -0.509 ----- 1.138 -1.030 0.759 RESID 33 (R): -1.315 -0.095 ----- 0.835 0.093 0.059 RESID 34 (R): -1.170 -0.082 ----- -0.233 -0.655 0.217 RESID 35 (L): -1.239 -0.084 ----- -0.488 -0.365 0.552 RESID 36 (G): 2.650 ----- ----- 1.855 ----- 0.109 RESID 37 (L): -1.034 -0.238 ----- -0.130 0.551 -0.338 RESID 38 (S): 1.607 -0.012 ----- -0.197 0.478 0.408 RESID 39 (P): ----- -0.309 ----- 1.098 -0.441 ----- RESID 40 (E): 0.722 -0.048 ----- 0.595 -0.770 0.106 RESID 41 (D): 0.148 -0.045 ----- -1.051 -0.741 0.080 RESID 42 (I): -3.492 -0.340 ----- -0.949 1.012 -0.233 RESID 43 (K): 0.642 -0.132 ----- 0.103 -0.558 0.064 RESID 44 (L): -0.596 0.810 ----- -2.127 1.823 0.007 RESID 45 (T): -7.757 0.211 ----- -1.842 2.071 0.570 RESID 46 (H): -4.913 0.099 ----- 0.265 2.148 -0.544 RESID 47 (N): 1.983 -0.095 ----- -0.342 -0.622 -0.106 RESID 48 (G): -0.616 ----- ----- 0.145 ----- 0.079 RESID 49 (K): -0.849 -0.079 ----- -0.605 -0.333 0.119 RESID 50 (T): 7.245 -0.967 ----- 2.581 -1.327 0.385 RESID 51 (L): 4.193 -0.305 ----- 0.115 -2.074 0.273 RESID 52 (D): 1.863 -0.098 ----- -1.126 0.591 1.039 RESID 53 (P): ----- -0.357 ----- -0.167 0.893 ----- RESID 54 (S): -3.523 0.049 ----- 0.094 0.769 0.177 RESID 55 (L): 2.500 0.088 ----- -3.740 0.985 0.327 RESID 56 (T): -1.655 0.321 ----- -0.350 0.649 0.343 RESID 57 (L): -2.246 -0.543 ----- 1.349 -2.443 -0.680 RESID 58 (A): 1.032 -0.131 ----- 1.184 -0.124 0.314 RESID 59 (E): 2.355 -0.246 ----- 1.312 -0.186 -0.520 RESID 60 (Y): -2.443 0.072 ----- 1.066 0.747 -0.202 RESID 61 (G): 0.702 ----- ----- 1.371 ----- 0.269 RESID 62 (I): -0.582 -0.882 ----- 0.658 -2.479 -0.142 RESID 63 (T): 0.993 -0.305 ----- 0.313 -0.957 -0.815 RESID 64 (P): ----- -0.068 ----- 1.575 -0.029 ----- RESID 65 (G): 1.716 ----- ----- -0.257 ----- 1.046 RESID 66 (S): 0.040 -0.252 ----- 2.547 -0.915 -0.148 RESID 67 (T): 3.078 0.911 ----- 0.146 1.814 0.291 RESID 68 (I): -0.965 0.304 ----- -1.178 1.290 0.961 RESID 69 (T): 0.589 -0.290 ----- 2.318 0.123 0.599 RESID 70 (L): 4.316 -0.454 ----- 1.096 0.175 0.391 RESID 71 (E): 6.029 -0.218 ----- -0.804 0.039 0.906 RESID 72 (I): 0.635 -0.327 ----- -0.072 -2.646 0.036 RESID 73 (K): 3.299 -0.479 ----- 0.918 -0.163 0.476 RESID 74 (K): 1.020 -0.087 ----- -0.689 -0.127 -0.288 RESID 75 (K): 4.012 -0.260 ----- 1.014 -1.458 0.609 RESID 76 (G): 2.321 ----- ----- 0.262 ----- 0.344 RESID 77 (G): 0.091 ----- ----- 0.040 ----- 0.113 RESID 78 (L): -2.467 -0.268 ----- -0.460 -0.733 -0.355 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 72 Average Difference: -0.519 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 84 Average Difference: 0.078 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 77 Average Difference: -0.202 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 70 Average Difference: 0.172 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 72 Average Difference: -0.198 +/- 0.478 ppm