For BMRB entry 19390: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.840 -0.449 RESID 2 (A): CA 52.919 52.919 52.912 0.007 RESID 2 (A): CB 19.616 19.616 19.549 0.067 RESID 3 (M): HA 4.488 4.488 4.489 -0.001 RESID 3 (M): CA 55.738 55.738 56.895 -1.157 RESID 4 (E): N 121.531 121.531 120.524 1.007 RESID 4 (E): HA 4.365 4.365 4.431 -0.066 RESID 4 (E): CA 56.625 56.625 55.213 1.412 RESID 4 (E): CB 30.398 30.398 28.161 2.237 RESID 4 (E): H 8.288 8.288 8.264 0.024 RESID 5 (M): N 121.777 121.777 119.499 2.278 RESID 5 (M): HA 4.877 4.877 4.708 0.169 RESID 5 (M): CA 53.509 53.509 53.837 -0.328 RESID 5 (M): CB 33.467 33.467 32.003 1.464 RESID 5 (M): H 8.139 8.139 7.611 0.528 RESID 6 (P): HA 4.335 4.335 4.371 -0.036 RESID 6 (P): CA 63.752 63.752 63.334 0.418 RESID 6 (P): CB 31.890 31.890 32.056 -0.167 RESID 7 (T): N 117.518 117.518 118.074 -0.556 RESID 7 (T): HA 4.882 4.882 4.656 0.226 RESID 7 (T): CA 61.507 61.507 61.070 0.437 RESID 7 (T): CB 71.440 71.440 70.706 0.734 RESID 7 (T): H 7.598 7.598 7.808 -0.210 RESID 8 (F): N 123.123 123.123 125.205 -2.082 RESID 8 (F): HA 4.688 4.688 4.802 -0.114 RESID 8 (F): CA 56.645 56.645 56.545 0.100 RESID 8 (F): CB 42.383 42.383 42.936 -0.553 RESID 8 (F): H 8.939 8.939 9.116 -0.176 RESID 9 (Y): N 122.356 122.356 124.314 -1.958 RESID 9 (Y): HA 5.334 5.334 5.307 0.027 RESID 9 (Y): CA 56.921 56.921 56.830 0.091 RESID 9 (Y): CB 40.008 40.008 40.646 -0.638 RESID 9 (Y): H 8.503 8.503 8.467 0.036 RESID 10 (L): N 124.441 124.441 124.139 0.302 RESID 10 (L): HA 4.687 4.687 4.981 -0.294 RESID 10 (L): CA 53.736 53.736 52.744 0.992 RESID 10 (L): CB 46.193 46.193 46.077 0.116 RESID 10 (L): H 8.716 8.716 8.552 0.164 RESID 11 (A): N 123.556 123.556 122.776 0.780 RESID 11 (A): HA 4.906 4.906 5.246 -0.340 RESID 11 (A): CA 51.631 51.631 50.994 0.637 RESID 11 (A): CB 20.073 20.073 20.638 -0.565 RESID 11 (A): H 8.104 8.104 8.184 -0.080 RESID 12 (L): N 121.796 121.796 123.893 -2.097 RESID 12 (L): HA 4.502 4.502 4.330 0.172 RESID 12 (L): CA 53.050 53.050 53.340 -0.290 RESID 12 (L): CB 43.624 43.624 45.498 -1.874 RESID 12 (L): H 8.004 8.004 8.723 -0.719 RESID 13 (H): N 118.912 118.912 121.158 -2.246 RESID 13 (H): HA 4.758 4.758 4.894 -0.136 RESID 13 (H): CA 56.865 56.865 56.718 0.148 RESID 13 (H): CB 29.731 29.731 30.403 -0.672 RESID 13 (H): H 8.659 8.659 9.073 -0.414 RESID 14 (G): N 111.509 111.509 112.108 -0.599 RESID 14 (G): CA 46.332 46.332 46.633 -0.300 RESID 14 (G): H 8.880 8.880 8.360 0.520 RESID 15 (G): N 111.541 111.541 113.013 -1.472 RESID 15 (G): CA 46.391 46.391 44.783 1.608 RESID 15 (G): H 9.276 9.276 8.390 0.886 RESID 16 (Q): N 118.322 118.322 119.423 -1.101 RESID 16 (Q): HA 4.499 4.499 4.607 -0.108 RESID 16 (Q): CA 54.139 54.139 54.084 0.055 RESID 16 (Q): CB 30.522 30.522 30.636 -0.114 RESID 16 (Q): H 7.376 7.376 7.947 -0.571 RESID 17 (T): N 117.250 117.250 117.466 -0.216 RESID 17 (T): HA 4.662 4.662 4.511 0.151 RESID 17 (T): CA 63.671 63.671 61.958 1.713 RESID 17 (T): CB 68.939 68.939 69.697 -0.758 RESID 17 (T): H 8.379 8.379 8.282 0.097 RESID 18 (Y): N 127.800 127.800 123.145 4.655 RESID 18 (Y): HA 4.737 4.737 5.074 -0.337 RESID 18 (Y): CA 57.312 57.312 56.915 0.397 RESID 18 (Y): CB 41.411 41.411 42.822 -1.411 RESID 18 (Y): H 9.556 9.556 8.674 0.882 RESID 19 (H): N 121.884 121.884 121.793 0.091 RESID 19 (H): HA 5.579 5.579 4.754 0.825 RESID 19 (H): CA 54.290 54.290 55.208 -0.918 RESID 19 (H): CB 31.704 31.704 31.408 0.296 RESID 19 (H): H 9.676 9.676 9.345 0.331 RESID 20 (L): N 127.685 127.685 128.647 -0.962 RESID 20 (L): HA 5.434 5.434 5.121 0.313 RESID 20 (L): CA 54.056 54.056 54.166 -0.110 RESID 20 (L): CB 45.997 45.997 43.673 2.324 RESID 20 (L): H 9.590 9.590 8.683 0.907 RESID 21 (I): N 125.555 125.555 129.386 -3.831 RESID 21 (I): HA 4.642 4.642 4.443 0.199 RESID 21 (I): CA 61.529 61.529 60.608 0.922 RESID 21 (I): CB 42.522 42.522 41.272 1.250 RESID 21 (I): H 8.791 8.791 9.069 -0.278 RESID 22 (V): N 128.302 128.302 127.712 0.590 RESID 22 (V): HA 5.014 5.014 5.065 -0.051 RESID 22 (V): CA 59.804 59.804 59.753 0.051 RESID 22 (V): CB 33.977 33.977 33.809 0.168 RESID 22 (V): H 9.741 9.741 8.324 1.417 RESID 23 (D): N 126.317 126.317 127.842 -1.525 RESID 23 (D): HA 4.958 4.958 5.027 -0.069 RESID 23 (D): CA 52.823 52.823 53.308 -0.485 RESID 23 (D): CB 44.752 44.752 44.861 -0.109 RESID 23 (D): H 8.595 8.595 8.895 -0.300 RESID 24 (T): N 111.217 111.217 113.501 -2.284 RESID 24 (T): HA 5.053 5.053 4.842 0.211 RESID 24 (T): CA 60.370 60.370 60.566 -0.196 RESID 24 (T): CB 71.606 71.606 71.465 0.142 RESID 24 (T): H 8.769 8.769 8.266 0.503 RESID 25 (D): N 122.678 122.678 123.709 -1.031 RESID 25 (D): HA 4.815 4.815 4.652 0.163 RESID 25 (D): CA 52.701 52.701 53.421 -0.720 RESID 25 (D): CB 41.548 41.548 42.438 -0.890 RESID 25 (D): H 8.351 8.351 8.882 -0.531 RESID 26 (S): HA 4.273 4.273 4.283 -0.010 RESID 26 (S): CA 61.172 61.172 61.140 0.032 RESID 26 (S): CB 63.171 63.171 63.104 0.067 RESID 27 (L): N 121.798 121.798 119.160 2.638 RESID 27 (L): HA 4.530 4.530 4.237 0.293 RESID 27 (L): CA 54.639 54.639 55.636 -0.997 RESID 27 (L): CB 42.333 42.333 42.249 0.084 RESID 27 (L): H 8.031 8.031 8.729 -0.698 RESID 28 (G): N 107.680 107.680 104.785 2.895 RESID 28 (G): CA 45.241 45.241 44.719 0.522 RESID 28 (G): H 8.053 8.053 8.135 -0.082 RESID 29 (N): N 121.531 121.531 120.596 0.935 RESID 29 (N): HA 5.084 5.084 5.160 -0.076 RESID 29 (N): CA 51.422 51.422 50.461 0.961 RESID 29 (N): CB 38.385 38.385 38.306 0.079 RESID 29 (N): H 8.761 8.761 8.382 0.379 RESID 30 (P): HA 5.220 5.220 5.085 0.135 RESID 30 (P): CA 62.660 62.660 63.080 -0.420 RESID 30 (P): CB 32.898 32.898 32.556 0.342 RESID 31 (S): N 116.249 116.249 116.985 -0.736 RESID 31 (S): HA 4.675 4.675 4.968 -0.293 RESID 31 (S): CA 57.027 57.027 58.023 -0.996 RESID 31 (S): CB 65.495 65.495 65.338 0.157 RESID 31 (S): H 8.859 8.859 8.999 -0.140 RESID 32 (L): N 123.992 123.992 124.422 -0.430 RESID 32 (L): HA 4.910 4.910 4.994 -0.084 RESID 32 (L): CA 54.226 54.226 53.780 0.446 RESID 32 (L): CB 44.693 44.693 45.258 -0.565 RESID 32 (L): H 7.566 7.566 8.447 -0.881 RESID 33 (S): N 120.489 120.489 123.248 -2.759 RESID 33 (S): HA 4.750 4.750 4.871 -0.121 RESID 33 (S): CA 57.236 57.236 57.294 -0.058 RESID 33 (S): CB 65.138 65.138 65.376 -0.239 RESID 33 (S): H 8.723 8.723 8.974 -0.251 RESID 34 (V): N 124.737 124.737 126.327 -1.590 RESID 34 (V): HA 5.290 5.290 5.441 -0.151 RESID 34 (V): CA 61.163 61.163 60.694 0.469 RESID 34 (V): CB 33.901 33.901 34.462 -0.561 RESID 34 (V): H 8.296 8.296 8.559 -0.263 RESID 35 (I): N 125.451 125.451 126.777 -1.326 RESID 35 (I): HA 5.040 5.040 4.818 0.222 RESID 35 (I): CA 57.790 57.790 57.852 -0.062 RESID 35 (I): CB 42.244 42.244 40.856 1.388 RESID 35 (I): H 8.920 8.920 8.967 -0.047 RESID 36 (P): HA 4.117 4.117 4.313 -0.196 RESID 36 (P): CA 63.249 63.249 62.486 0.763 RESID 36 (P): CB 32.044 32.044 31.706 0.338 RESID 37 (S): N 116.872 116.872 118.225 -1.353 RESID 37 (S): HA 3.672 3.672 4.240 -0.568 RESID 37 (S): CA 60.172 60.172 60.228 -0.056 RESID 37 (S): CB 63.252 63.252 63.560 -0.308 RESID 37 (S): H 7.847 7.847 8.603 -0.756 RESID 38 (N): N 117.181 117.181 118.491 -1.310 RESID 38 (N): HA 5.087 5.087 5.196 -0.109 RESID 38 (N): CA 50.363 50.363 50.784 -0.421 RESID 38 (N): CB 39.385 39.385 39.980 -0.595 RESID 38 (N): H 7.951 7.951 7.768 0.183 RESID 39 (P): HA 4.227 4.227 4.345 -0.118 RESID 39 (P): CA 64.374 64.374 64.326 0.048 RESID 39 (P): CB 32.088 32.088 31.884 0.204 RESID 40 (Y): N 118.056 118.056 117.063 0.993 RESID 40 (Y): HA 4.509 4.509 4.627 -0.118 RESID 40 (Y): CA 58.814 58.814 60.504 -1.690 RESID 40 (Y): CB 37.907 37.907 37.356 0.551 RESID 40 (Y): H 7.818 7.818 8.025 -0.207 RESID 41 (Q): N 118.923 118.923 118.264 0.659 RESID 41 (Q): HA 4.085 4.085 4.067 0.018 RESID 41 (Q): CA 56.997 56.997 58.066 -1.069 RESID 41 (Q): CB 29.359 29.359 27.716 1.643 RESID 41 (Q): H 7.537 7.537 7.803 -0.266 RESID 42 (E): N 121.556 121.556 117.738 3.818 RESID 42 (E): HA 3.983 3.983 4.362 -0.379 RESID 42 (E): CA 58.700 58.700 58.868 -0.168 RESID 42 (E): CB 29.600 29.600 29.498 0.102 RESID 42 (E): H 8.294 8.294 7.890 0.404 RESID 43 (Q): N 117.353 117.353 117.079 0.274 RESID 43 (Q): HA 4.266 4.266 4.240 0.026 RESID 43 (Q): CA 56.668 56.668 57.787 -1.119 RESID 43 (Q): CB 29.038 29.038 29.444 -0.406 RESID 43 (Q): H 7.898 7.898 7.303 0.595 RESID 44 (L): N 120.635 120.635 122.918 -2.283 RESID 44 (L): HA 4.365 4.365 4.493 -0.128 RESID 44 (L): CA 54.935 54.935 53.556 1.379 RESID 44 (L): CB 42.453 42.453 40.902 1.551 RESID 44 (L): H 7.613 7.613 8.136 -0.523 RESID 45 (S): N 114.883 114.883 117.539 -2.656 RESID 45 (S): HA 4.273 4.273 4.405 -0.132 RESID 45 (S): CA 59.272 59.272 56.768 2.504 RESID 45 (S): CB 63.636 63.636 62.535 1.101 RESID 45 (S): H 7.696 7.696 8.071 -0.375 RESID 46 (D): N 122.467 122.467 121.447 1.020 RESID 46 (D): HA 4.762 4.762 4.617 0.145 RESID 46 (D): CA 53.897 53.897 55.179 -1.282 RESID 46 (D): CB 41.083 41.083 41.051 0.032 RESID 46 (D): H 8.352 8.352 8.097 0.255 RESID 47 (T): N 113.208 113.208 114.413 -1.205 RESID 47 (T): HA 4.708 4.708 4.750 -0.042 RESID 47 (T): CA 59.767 59.767 59.219 0.548 RESID 47 (T): CB 69.342 69.342 69.772 -0.430 RESID 47 (T): H 7.696 7.696 7.588 0.108 RESID 48 (P): HA 4.459 4.459 4.615 -0.156 RESID 48 (P): CA 63.397 63.397 62.439 0.958 RESID 48 (P): CB 32.484 32.484 32.846 -0.362 RESID 49 (L): N 121.960 121.960 123.539 -1.579 RESID 49 (L): HA 4.346 4.346 4.734 -0.388 RESID 49 (L): CA 54.134 54.134 53.957 0.177 RESID 49 (L): CB 43.308 43.308 42.901 0.407 RESID 49 (L): H 8.114 8.114 8.340 -0.226 RESID 50 (I): N 126.325 126.325 125.737 0.588 RESID 50 (I): HA 4.485 4.485 4.522 -0.037 RESID 50 (I): CA 58.184 58.184 58.287 -0.103 RESID 50 (I): CB 40.050 40.050 39.343 0.707 RESID 50 (I): H 9.351 9.351 8.935 0.416 RESID 51 (P): HA 4.940 4.940 4.798 0.142 RESID 51 (P): CA 61.995 61.995 62.086 -0.091 RESID 51 (P): CB 32.280 32.280 32.177 0.103 RESID 52 (L): N 121.794 121.794 126.531 -4.737 RESID 52 (L): HA 5.265 5.265 4.553 0.712 RESID 52 (L): CA 54.361 54.361 54.591 -0.230 RESID 52 (L): CB 46.108 46.108 45.525 0.583 RESID 52 (L): H 8.875 8.875 8.923 -0.048 RESID 53 (T): N 118.726 118.726 120.115 -1.389 RESID 53 (T): HA 4.922 4.922 4.936 -0.014 RESID 53 (T): CA 62.427 62.427 61.897 0.530 RESID 53 (T): CB 70.731 70.731 69.418 1.313 RESID 53 (T): H 8.827 8.827 8.427 0.400 RESID 54 (I): N 125.500 125.500 128.119 -2.619 RESID 54 (I): HA 4.962 4.962 4.446 0.516 RESID 54 (I): CA 60.527 60.527 60.519 0.008 RESID 54 (I): CB 40.830 40.830 39.779 1.051 RESID 54 (I): H 9.116 9.116 9.030 0.086 RESID 55 (F): N 126.244 126.244 126.663 -0.419 RESID 55 (F): HA 5.386 5.386 5.388 -0.002 RESID 55 (F): CA 55.759 55.759 56.584 -0.825 RESID 55 (F): CB 41.193 41.193 40.927 0.266 RESID 55 (F): H 9.348 9.348 8.857 0.491 RESID 56 (V): N 123.920 123.920 124.600 -0.680 RESID 56 (V): HA 4.614 4.614 4.206 0.408 RESID 56 (V): CA 62.066 62.066 62.490 -0.424 RESID 56 (V): CB 32.730 32.730 32.911 -0.181 RESID 56 (V): H 8.424 8.424 8.697 -0.273 RESID 57 (G): N 113.280 113.280 114.116 -0.836 RESID 57 (G): CA 44.513 44.513 44.177 0.336 RESID 57 (G): H 8.483 8.483 8.416 0.067 RESID 58 (E): N 118.539 118.539 120.184 -1.645 RESID 58 (E): HA 4.412 4.412 4.297 0.115 RESID 58 (E): CA 56.298 56.298 55.737 0.561 RESID 58 (E): CB 31.404 31.404 30.186 1.218 RESID 58 (E): H 8.283 8.283 8.611 -0.328 RESID 59 (N): N 120.870 120.870 126.912 -6.042 RESID 59 (N): HA 4.852 4.852 4.720 0.132 RESID 59 (N): CA 53.120 53.120 53.074 0.046 RESID 59 (N): CB 39.150 39.150 37.589 1.562 RESID 59 (N): H 8.530 8.530 9.010 -0.480 RESID 60 (T): N 114.187 114.187 116.899 -2.712 RESID 60 (T): HA 4.358 4.358 4.363 -0.005 RESID 60 (T): CA 62.086 62.086 63.549 -1.463 RESID 60 (T): CB 69.713 69.713 69.301 0.412 RESID 60 (T): H 8.161 8.161 8.051 0.110 RESID 61 (G): N 111.003 111.003 109.942 1.061 RESID 61 (G): CA 45.690 45.690 44.289 1.401 RESID 61 (G): H 8.280 8.280 8.116 0.164 N HA C CA CB H RESID 3 (M): ----- -0.001 ----- -1.157 ----- ----- RESID 4 (E): 1.007 -0.066 ----- 1.412 2.237 0.024 RESID 5 (M): 2.278 0.169 ----- -0.328 1.464 0.528 RESID 6 (P): ----- -0.036 ----- 0.418 -0.167 ----- RESID 7 (T): -0.556 0.226 ----- 0.437 0.734 -0.210 RESID 8 (F): -2.082 -0.114 ----- 0.100 -0.553 -0.176 RESID 9 (Y): -1.958 0.027 ----- 0.091 -0.638 0.036 RESID 10 (L): 0.302 -0.294 ----- 0.992 0.116 0.164 RESID 11 (A): 0.780 -0.340 ----- 0.637 -0.565 -0.080 RESID 12 (L): -2.097 0.172 ----- -0.290 -1.874 -0.719 RESID 13 (H): -2.246 -0.136 ----- 0.148 -0.672 -0.414 RESID 14 (G): -0.599 ----- ----- -0.300 ----- 0.520 RESID 15 (G): -1.472 ----- ----- 1.608 ----- 0.886 RESID 16 (Q): -1.101 -0.108 ----- 0.055 -0.114 -0.571 RESID 17 (T): -0.216 0.151 ----- 1.713 -0.758 0.097 RESID 18 (Y): 4.655 -0.337 ----- 0.397 -1.411 0.882 RESID 19 (H): 0.091 0.825 ----- -0.918 0.296 0.331 RESID 20 (L): -0.962 0.313 ----- -0.110 2.324 0.907 RESID 21 (I): -3.831 0.199 ----- 0.922 1.250 -0.278 RESID 22 (V): 0.590 -0.051 ----- 0.051 0.168 1.417 RESID 23 (D): -1.525 -0.069 ----- -0.485 -0.109 -0.300 RESID 24 (T): -2.284 0.211 ----- -0.196 0.142 0.503 RESID 25 (D): -1.031 0.163 ----- -0.720 -0.890 -0.531 RESID 26 (S): ----- -0.010 ----- 0.032 0.067 ----- RESID 27 (L): 2.638 0.293 ----- -0.997 0.084 -0.698 RESID 28 (G): 2.895 ----- ----- 0.522 ----- -0.082 RESID 29 (N): 0.935 -0.076 ----- 0.961 0.079 0.379 RESID 30 (P): ----- 0.135 ----- -0.420 0.342 ----- RESID 31 (S): -0.736 -0.293 ----- -0.996 0.157 -0.140 RESID 32 (L): -0.430 -0.084 ----- 0.446 -0.565 -0.881 RESID 33 (S): -2.759 -0.121 ----- -0.058 -0.239 -0.251 RESID 34 (V): -1.590 -0.151 ----- 0.469 -0.561 -0.263 RESID 35 (I): -1.326 0.222 ----- -0.062 1.388 -0.047 RESID 36 (P): ----- -0.196 ----- 0.763 0.338 ----- RESID 37 (S): -1.353 -0.568 ----- -0.056 -0.308 -0.756 RESID 38 (N): -1.310 -0.109 ----- -0.421 -0.595 0.183 RESID 39 (P): ----- -0.118 ----- 0.048 0.204 ----- RESID 40 (Y): 0.993 -0.118 ----- -1.690 0.551 -0.207 RESID 41 (Q): 0.659 0.018 ----- -1.069 1.643 -0.266 RESID 42 (E): 3.818 -0.379 ----- -0.168 0.102 0.404 RESID 43 (Q): 0.274 0.026 ----- -1.119 -0.406 0.595 RESID 44 (L): -2.283 -0.128 ----- 1.379 1.551 -0.523 RESID 45 (S): -2.656 -0.132 ----- 2.504 1.101 -0.375 RESID 46 (D): 1.020 0.145 ----- -1.282 0.032 0.255 RESID 47 (T): -1.205 -0.042 ----- 0.548 -0.430 0.108 RESID 48 (P): ----- -0.156 ----- 0.958 -0.362 ----- RESID 49 (L): -1.579 -0.388 ----- 0.177 0.407 -0.226 RESID 50 (I): 0.588 -0.037 ----- -0.103 0.707 0.416 RESID 51 (P): ----- 0.142 ----- -0.091 0.103 ----- RESID 52 (L): -4.737 0.712 ----- -0.230 0.583 -0.048 RESID 53 (T): -1.389 -0.014 ----- 0.530 1.313 0.400 RESID 54 (I): -2.619 0.516 ----- 0.008 1.051 0.086 RESID 55 (F): -0.419 -0.002 ----- -0.825 0.266 0.491 RESID 56 (V): -0.680 0.408 ----- -0.424 -0.181 -0.273 RESID 57 (G): -0.836 ----- ----- 0.336 ----- 0.067 RESID 58 (E): -1.645 0.115 ----- 0.561 1.218 -0.328 RESID 59 (N): -6.042 0.132 ----- 0.046 1.562 -0.480 RESID 60 (T): -2.712 -0.005 ----- -1.463 0.412 0.110 RESID 61 (G): 1.061 ----- ----- 1.401 ----- 0.164 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 51 Average Difference: 0.700 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 65 Average Difference: -0.022 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 60 Average Difference: -0.078 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 54 Average Difference: -0.234 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 51 Average Difference: -0.016 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.506 -0.115 RESID 2 (A): CA 52.919 52.919 52.594 0.325 RESID 2 (A): CB 19.616 19.616 19.800 -0.184 RESID 3 (M): HA 4.488 4.488 4.350 0.138 RESID 3 (M): CA 55.738 55.738 56.163 -0.425 RESID 4 (E): N 121.531 121.531 118.748 2.783 RESID 4 (E): HA 4.365 4.365 4.429 -0.064 RESID 4 (E): CA 56.625 56.625 56.591 0.034 RESID 4 (E): CB 30.398 30.398 29.361 1.037 RESID 4 (E): H 8.288 8.288 8.657 -0.369 RESID 5 (M): N 121.777 121.777 118.445 3.332 RESID 5 (M): HA 4.877 4.877 5.023 -0.146 RESID 5 (M): CA 53.509 53.509 52.424 1.085 RESID 5 (M): CB 33.467 33.467 32.637 0.830 RESID 5 (M): H 8.139 8.139 7.404 0.735 RESID 6 (P): HA 4.335 4.335 4.195 0.140 RESID 6 (P): CA 63.752 63.752 63.629 0.123 RESID 6 (P): CB 31.890 31.890 31.599 0.291 RESID 7 (T): N 117.518 117.518 117.901 -0.383 RESID 7 (T): HA 4.882 4.882 4.797 0.085 RESID 7 (T): CA 61.507 61.507 61.317 0.190 RESID 7 (T): CB 71.440 71.440 70.850 0.590 RESID 7 (T): H 7.598 7.598 7.741 -0.143 RESID 8 (F): N 123.123 123.123 124.827 -1.704 RESID 8 (F): HA 4.688 4.688 4.762 -0.074 RESID 8 (F): CA 56.645 56.645 56.735 -0.090 RESID 8 (F): CB 42.383 42.383 43.057 -0.674 RESID 8 (F): H 8.939 8.939 9.113 -0.174 RESID 9 (Y): N 122.356 122.356 124.696 -2.340 RESID 9 (Y): HA 5.334 5.334 5.364 -0.030 RESID 9 (Y): CA 56.921 56.921 56.735 0.186 RESID 9 (Y): CB 40.008 40.008 40.474 -0.466 RESID 9 (Y): H 8.503 8.503 8.475 0.028 RESID 10 (L): N 124.441 124.441 124.270 0.171 RESID 10 (L): HA 4.687 4.687 5.045 -0.358 RESID 10 (L): CA 53.736 53.736 52.922 0.814 RESID 10 (L): CB 46.193 46.193 46.068 0.125 RESID 10 (L): H 8.716 8.716 8.606 0.110 RESID 11 (A): N 123.556 123.556 122.818 0.738 RESID 11 (A): HA 4.906 4.906 5.370 -0.464 RESID 11 (A): CA 51.631 51.631 50.956 0.675 RESID 11 (A): CB 20.073 20.073 20.606 -0.533 RESID 11 (A): H 8.104 8.104 8.221 -0.117 RESID 12 (L): N 121.796 121.796 123.911 -2.115 RESID 12 (L): HA 4.502 4.502 4.349 0.153 RESID 12 (L): CA 53.050 53.050 53.377 -0.327 RESID 12 (L): CB 43.624 43.624 45.583 -1.958 RESID 12 (L): H 8.004 8.004 8.719 -0.715 RESID 13 (H): N 118.912 118.912 121.202 -2.290 RESID 13 (H): HA 4.758 4.758 4.928 -0.170 RESID 13 (H): CA 56.865 56.865 56.478 0.387 RESID 13 (H): CB 29.731 29.731 30.280 -0.549 RESID 13 (H): H 8.659 8.659 8.890 -0.231 RESID 14 (G): N 111.509 111.509 113.016 -1.507 RESID 14 (G): CA 46.332 46.332 46.524 -0.192 RESID 14 (G): H 8.880 8.880 8.762 0.118 RESID 15 (G): N 111.541 111.541 114.240 -2.699 RESID 15 (G): CA 46.391 46.391 44.794 1.597 RESID 15 (G): H 9.276 9.276 8.189 1.087 RESID 16 (Q): N 118.322 118.322 120.316 -1.994 RESID 16 (Q): HA 4.499 4.499 4.601 -0.102 RESID 16 (Q): CA 54.139 54.139 54.205 -0.066 RESID 16 (Q): CB 30.522 30.522 29.896 0.626 RESID 16 (Q): H 7.376 7.376 8.226 -0.850 RESID 17 (T): N 117.250 117.250 117.756 -0.506 RESID 17 (T): HA 4.662 4.662 4.575 0.087 RESID 17 (T): CA 63.671 63.671 61.660 2.011 RESID 17 (T): CB 68.939 68.939 69.561 -0.622 RESID 17 (T): H 8.379 8.379 8.419 -0.040 RESID 18 (Y): N 127.800 127.800 123.073 4.727 RESID 18 (Y): HA 4.737 4.737 5.057 -0.320 RESID 18 (Y): CA 57.312 57.312 56.900 0.412 RESID 18 (Y): CB 41.411 41.411 42.804 -1.393 RESID 18 (Y): H 9.556 9.556 8.672 0.884 RESID 19 (H): N 121.884 121.884 121.848 0.036 RESID 19 (H): HA 5.579 5.579 4.754 0.825 RESID 19 (H): CA 54.290 54.290 55.291 -1.001 RESID 19 (H): CB 31.704 31.704 31.359 0.345 RESID 19 (H): H 9.676 9.676 9.361 0.315 RESID 20 (L): N 127.685 127.685 128.430 -0.745 RESID 20 (L): HA 5.434 5.434 5.210 0.224 RESID 20 (L): CA 54.056 54.056 54.082 -0.026 RESID 20 (L): CB 45.997 45.997 43.610 2.387 RESID 20 (L): H 9.590 9.590 8.670 0.920 RESID 21 (I): N 125.555 125.555 129.500 -3.945 RESID 21 (I): HA 4.642 4.642 4.421 0.221 RESID 21 (I): CA 61.529 61.529 60.623 0.906 RESID 21 (I): CB 42.522 42.522 41.320 1.202 RESID 21 (I): H 8.791 8.791 9.071 -0.280 RESID 22 (V): N 128.302 128.302 127.574 0.728 RESID 22 (V): HA 5.014 5.014 5.110 -0.096 RESID 22 (V): CA 59.804 59.804 60.082 -0.278 RESID 22 (V): CB 33.977 33.977 34.295 -0.318 RESID 22 (V): H 9.741 9.741 8.300 1.441 RESID 23 (D): N 126.317 126.317 127.783 -1.466 RESID 23 (D): HA 4.958 4.958 5.139 -0.181 RESID 23 (D): CA 52.823 52.823 52.661 0.162 RESID 23 (D): CB 44.752 44.752 44.826 -0.074 RESID 23 (D): H 8.595 8.595 8.867 -0.272 RESID 24 (T): N 111.217 111.217 113.245 -2.028 RESID 24 (T): HA 5.053 5.053 5.321 -0.268 RESID 24 (T): CA 60.370 60.370 60.084 0.285 RESID 24 (T): CB 71.606 71.606 71.703 -0.097 RESID 24 (T): H 8.769 8.769 8.199 0.570 RESID 25 (D): N 122.678 122.678 125.139 -2.461 RESID 25 (D): HA 4.815 4.815 4.765 0.050 RESID 25 (D): CA 52.701 52.701 52.978 -0.277 RESID 25 (D): CB 41.548 41.548 42.044 -0.496 RESID 25 (D): H 8.351 8.351 8.764 -0.413 RESID 26 (S): HA 4.273 4.273 4.242 0.031 RESID 26 (S): CA 61.172 61.172 60.536 0.636 RESID 26 (S): CB 63.171 63.171 63.053 0.118 RESID 27 (L): N 121.798 121.798 119.618 2.180 RESID 27 (L): HA 4.530 4.530 4.348 0.182 RESID 27 (L): CA 54.639 54.639 55.049 -0.410 RESID 27 (L): CB 42.333 42.333 42.568 -0.235 RESID 27 (L): H 8.031 8.031 7.935 0.096 RESID 28 (G): N 107.680 107.680 104.977 2.703 RESID 28 (G): CA 45.241 45.241 44.478 0.763 RESID 28 (G): H 8.053 8.053 7.783 0.270 RESID 29 (N): N 121.531 121.531 120.484 1.047 RESID 29 (N): HA 5.084 5.084 5.150 -0.066 RESID 29 (N): CA 51.422 51.422 51.872 -0.450 RESID 29 (N): CB 38.385 38.385 39.419 -1.034 RESID 29 (N): H 8.761 8.761 9.082 -0.321 RESID 30 (P): HA 5.220 5.220 5.382 -0.162 RESID 30 (P): CA 62.660 62.660 62.238 0.422 RESID 30 (P): CB 32.898 32.898 32.745 0.153 RESID 31 (S): N 116.249 116.249 118.022 -1.773 RESID 31 (S): HA 4.675 4.675 4.912 -0.237 RESID 31 (S): CA 57.027 57.027 56.719 0.308 RESID 31 (S): CB 65.495 65.495 65.064 0.431 RESID 31 (S): H 8.859 8.859 8.964 -0.105 RESID 32 (L): N 123.992 123.992 126.387 -2.395 RESID 32 (L): HA 4.910 4.910 4.944 -0.034 RESID 32 (L): CA 54.226 54.226 53.620 0.606 RESID 32 (L): CB 44.693 44.693 44.834 -0.141 RESID 32 (L): H 7.566 7.566 8.518 -0.952 RESID 33 (S): N 120.489 120.489 123.268 -2.779 RESID 33 (S): HA 4.750 4.750 4.794 -0.044 RESID 33 (S): CA 57.236 57.236 56.759 0.477 RESID 33 (S): CB 65.138 65.138 65.007 0.131 RESID 33 (S): H 8.723 8.723 9.195 -0.472 RESID 34 (V): N 124.737 124.737 126.493 -1.756 RESID 34 (V): HA 5.290 5.290 5.470 -0.180 RESID 34 (V): CA 61.163 61.163 60.814 0.349 RESID 34 (V): CB 33.901 33.901 34.220 -0.319 RESID 34 (V): H 8.296 8.296 8.583 -0.287 RESID 35 (I): N 125.451 125.451 127.031 -1.580 RESID 35 (I): HA 5.040 5.040 4.784 0.256 RESID 35 (I): CA 57.790 57.790 57.940 -0.150 RESID 35 (I): CB 42.244 42.244 41.126 1.118 RESID 35 (I): H 8.920 8.920 8.849 0.071 RESID 36 (P): HA 4.117 4.117 4.473 -0.356 RESID 36 (P): CA 63.249 63.249 62.439 0.810 RESID 36 (P): CB 32.044 32.044 31.854 0.190 RESID 37 (S): N 116.872 116.872 119.409 -2.537 RESID 37 (S): HA 3.672 3.672 4.237 -0.565 RESID 37 (S): CA 60.172 60.172 60.250 -0.078 RESID 37 (S): CB 63.252 63.252 63.621 -0.369 RESID 37 (S): H 7.847 7.847 8.703 -0.856 RESID 38 (N): N 117.181 117.181 117.147 0.034 RESID 38 (N): HA 5.087 5.087 5.199 -0.112 RESID 38 (N): CA 50.363 50.363 50.386 -0.023 RESID 38 (N): CB 39.385 39.385 38.411 0.974 RESID 38 (N): H 7.951 7.951 7.812 0.139 RESID 39 (P): HA 4.227 4.227 4.348 -0.121 RESID 39 (P): CA 64.374 64.374 64.055 0.319 RESID 39 (P): CB 32.088 32.088 31.648 0.440 RESID 40 (Y): N 118.056 118.056 118.574 -0.518 RESID 40 (Y): HA 4.509 4.509 4.251 0.258 RESID 40 (Y): CA 58.814 58.814 61.588 -2.774 RESID 40 (Y): CB 37.907 37.907 37.586 0.321 RESID 40 (Y): H 7.818 7.818 8.042 -0.224 RESID 41 (Q): N 118.923 118.923 116.930 1.993 RESID 41 (Q): HA 4.085 4.085 4.085 0.000 RESID 41 (Q): CA 56.997 56.997 57.876 -0.879 RESID 41 (Q): CB 29.359 29.359 28.068 1.291 RESID 41 (Q): H 7.537 7.537 7.770 -0.233 RESID 42 (E): N 121.556 121.556 118.636 2.920 RESID 42 (E): HA 3.983 3.983 4.149 -0.166 RESID 42 (E): CA 58.700 58.700 58.757 -0.057 RESID 42 (E): CB 29.600 29.600 29.434 0.166 RESID 42 (E): H 8.294 8.294 7.644 0.650 RESID 43 (Q): N 117.353 117.353 117.165 0.188 RESID 43 (Q): HA 4.266 4.266 4.233 0.033 RESID 43 (Q): CA 56.668 56.668 58.031 -1.363 RESID 43 (Q): CB 29.038 29.038 29.176 -0.138 RESID 43 (Q): H 7.898 7.898 7.795 0.103 RESID 44 (L): N 120.635 120.635 123.779 -3.144 RESID 44 (L): HA 4.365 4.365 4.586 -0.221 RESID 44 (L): CA 54.935 54.935 52.938 1.997 RESID 44 (L): CB 42.453 42.453 40.929 1.524 RESID 44 (L): H 7.613 7.613 7.941 -0.328 RESID 45 (S): N 114.883 114.883 115.780 -0.897 RESID 45 (S): HA 4.273 4.273 4.347 -0.074 RESID 45 (S): CA 59.272 59.272 57.565 1.708 RESID 45 (S): CB 63.636 63.636 62.767 0.869 RESID 45 (S): H 7.696 7.696 7.693 0.003 RESID 46 (D): N 122.467 122.467 124.196 -1.729 RESID 46 (D): HA 4.762 4.762 4.578 0.184 RESID 46 (D): CA 53.897 53.897 55.309 -1.412 RESID 46 (D): CB 41.083 41.083 41.104 -0.021 RESID 46 (D): H 8.352 8.352 8.327 0.025 RESID 47 (T): N 113.208 113.208 113.798 -0.590 RESID 47 (T): HA 4.708 4.708 4.755 -0.047 RESID 47 (T): CA 59.767 59.767 58.823 0.944 RESID 47 (T): CB 69.342 69.342 70.203 -0.861 RESID 47 (T): H 7.696 7.696 7.585 0.111 RESID 48 (P): HA 4.459 4.459 4.621 -0.162 RESID 48 (P): CA 63.397 63.397 62.511 0.886 RESID 48 (P): CB 32.484 32.484 32.629 -0.145 RESID 49 (L): N 121.960 121.960 122.235 -0.275 RESID 49 (L): HA 4.346 4.346 4.526 -0.180 RESID 49 (L): CA 54.134 54.134 54.558 -0.424 RESID 49 (L): CB 43.308 43.308 42.586 0.722 RESID 49 (L): H 8.114 8.114 8.502 -0.388 RESID 50 (I): N 126.325 126.325 125.865 0.460 RESID 50 (I): HA 4.485 4.485 4.531 -0.046 RESID 50 (I): CA 58.184 58.184 58.345 -0.161 RESID 50 (I): CB 40.050 40.050 39.381 0.669 RESID 50 (I): H 9.351 9.351 9.058 0.293 RESID 51 (P): HA 4.940 4.940 4.807 0.133 RESID 51 (P): CA 61.995 61.995 62.337 -0.343 RESID 51 (P): CB 32.280 32.280 32.179 0.101 RESID 52 (L): N 121.794 121.794 126.830 -5.036 RESID 52 (L): HA 5.265 5.265 4.527 0.738 RESID 52 (L): CA 54.361 54.361 54.713 -0.352 RESID 52 (L): CB 46.108 46.108 45.647 0.461 RESID 52 (L): H 8.875 8.875 8.938 -0.063 RESID 53 (T): N 118.726 118.726 119.898 -1.172 RESID 53 (T): HA 4.922 4.922 4.781 0.141 RESID 53 (T): CA 62.427 62.427 61.715 0.712 RESID 53 (T): CB 70.731 70.731 69.378 1.353 RESID 53 (T): H 8.827 8.827 8.301 0.526 RESID 54 (I): N 125.500 125.500 127.817 -2.317 RESID 54 (I): HA 4.962 4.962 4.408 0.554 RESID 54 (I): CA 60.527 60.527 60.416 0.111 RESID 54 (I): CB 40.830 40.830 40.102 0.728 RESID 54 (I): H 9.116 9.116 9.029 0.087 RESID 55 (F): N 126.244 126.244 126.339 -0.095 RESID 55 (F): HA 5.386 5.386 5.452 -0.066 RESID 55 (F): CA 55.759 55.759 56.660 -0.901 RESID 55 (F): CB 41.193 41.193 41.362 -0.169 RESID 55 (F): H 9.348 9.348 8.875 0.473 RESID 56 (V): N 123.920 123.920 125.485 -1.565 RESID 56 (V): HA 4.614 4.614 4.320 0.294 RESID 56 (V): CA 62.066 62.066 61.893 0.173 RESID 56 (V): CB 32.730 32.730 32.303 0.427 RESID 56 (V): H 8.424 8.424 8.817 -0.393 RESID 57 (G): N 113.280 113.280 115.943 -2.663 RESID 57 (G): CA 44.513 44.513 44.614 -0.101 RESID 57 (G): H 8.483 8.483 7.847 0.636 RESID 58 (E): N 118.539 118.539 121.490 -2.951 RESID 58 (E): HA 4.412 4.412 4.102 0.310 RESID 58 (E): CA 56.298 56.298 57.551 -1.253 RESID 58 (E): CB 31.404 31.404 29.916 1.488 RESID 58 (E): H 8.283 8.283 8.803 -0.520 RESID 59 (N): N 120.870 120.870 113.815 7.055 RESID 59 (N): HA 4.852 4.852 4.405 0.447 RESID 59 (N): CA 53.120 53.120 54.830 -1.710 RESID 59 (N): CB 39.150 39.150 37.880 1.270 RESID 59 (N): H 8.530 8.530 8.613 -0.083 RESID 60 (T): N 114.187 114.187 110.391 3.796 RESID 60 (T): HA 4.358 4.358 4.046 0.312 RESID 60 (T): CA 62.086 62.086 63.695 -1.609 RESID 60 (T): CB 69.713 69.713 68.154 1.559 RESID 60 (T): H 8.161 8.161 8.179 -0.018 RESID 61 (G): N 111.003 111.003 112.031 -1.028 RESID 61 (G): CA 45.690 45.690 44.734 0.956 RESID 61 (G): H 8.280 8.280 7.937 0.343 N HA C CA CB H RESID 3 (M): ----- 0.138 ----- -0.425 ----- ----- RESID 4 (E): 2.783 -0.064 ----- 0.034 1.037 -0.369 RESID 5 (M): 3.332 -0.146 ----- 1.085 0.830 0.735 RESID 6 (P): ----- 0.140 ----- 0.123 0.291 ----- RESID 7 (T): -0.383 0.085 ----- 0.190 0.590 -0.143 RESID 8 (F): -1.704 -0.074 ----- -0.090 -0.674 -0.174 RESID 9 (Y): -2.340 -0.030 ----- 0.186 -0.466 0.028 RESID 10 (L): 0.171 -0.358 ----- 0.814 0.125 0.110 RESID 11 (A): 0.738 -0.464 ----- 0.675 -0.533 -0.117 RESID 12 (L): -2.115 0.153 ----- -0.327 -1.958 -0.715 RESID 13 (H): -2.290 -0.170 ----- 0.387 -0.549 -0.231 RESID 14 (G): -1.507 ----- ----- -0.192 ----- 0.118 RESID 15 (G): -2.699 ----- ----- 1.597 ----- 1.087 RESID 16 (Q): -1.994 -0.102 ----- -0.066 0.626 -0.850 RESID 17 (T): -0.506 0.087 ----- 2.011 -0.622 -0.040 RESID 18 (Y): 4.727 -0.320 ----- 0.412 -1.393 0.884 RESID 19 (H): 0.036 0.825 ----- -1.001 0.345 0.315 RESID 20 (L): -0.745 0.224 ----- -0.026 2.387 0.920 RESID 21 (I): -3.945 0.221 ----- 0.906 1.202 -0.280 RESID 22 (V): 0.728 -0.096 ----- -0.278 -0.318 1.441 RESID 23 (D): -1.466 -0.181 ----- 0.162 -0.074 -0.272 RESID 24 (T): -2.028 -0.268 ----- 0.285 -0.097 0.570 RESID 25 (D): -2.461 0.050 ----- -0.277 -0.496 -0.413 RESID 26 (S): ----- 0.031 ----- 0.636 0.118 ----- RESID 27 (L): 2.180 0.182 ----- -0.410 -0.235 0.096 RESID 28 (G): 2.703 ----- ----- 0.763 ----- 0.270 RESID 29 (N): 1.047 -0.066 ----- -0.450 -1.034 -0.321 RESID 30 (P): ----- -0.162 ----- 0.422 0.153 ----- RESID 31 (S): -1.773 -0.237 ----- 0.308 0.431 -0.105 RESID 32 (L): -2.395 -0.034 ----- 0.606 -0.141 -0.952 RESID 33 (S): -2.779 -0.044 ----- 0.477 0.131 -0.472 RESID 34 (V): -1.756 -0.180 ----- 0.349 -0.319 -0.287 RESID 35 (I): -1.580 0.256 ----- -0.150 1.118 0.071 RESID 36 (P): ----- -0.356 ----- 0.810 0.190 ----- RESID 37 (S): -2.537 -0.565 ----- -0.078 -0.369 -0.856 RESID 38 (N): 0.034 -0.112 ----- -0.023 0.974 0.139 RESID 39 (P): ----- -0.121 ----- 0.319 0.440 ----- RESID 40 (Y): -0.518 0.258 ----- -2.774 0.321 -0.224 RESID 41 (Q): 1.993 0.000 ----- -0.879 1.291 -0.233 RESID 42 (E): 2.920 -0.166 ----- -0.057 0.166 0.650 RESID 43 (Q): 0.188 0.033 ----- -1.363 -0.138 0.103 RESID 44 (L): -3.144 -0.221 ----- 1.997 1.524 -0.328 RESID 45 (S): -0.897 -0.074 ----- 1.708 0.869 0.003 RESID 46 (D): -1.729 0.184 ----- -1.412 -0.021 0.025 RESID 47 (T): -0.590 -0.047 ----- 0.944 -0.861 0.111 RESID 48 (P): ----- -0.162 ----- 0.886 -0.145 ----- RESID 49 (L): -0.275 -0.180 ----- -0.424 0.722 -0.388 RESID 50 (I): 0.460 -0.046 ----- -0.161 0.669 0.293 RESID 51 (P): ----- 0.133 ----- -0.343 0.101 ----- RESID 52 (L): -5.036 0.738 ----- -0.352 0.461 -0.063 RESID 53 (T): -1.172 0.141 ----- 0.712 1.353 0.526 RESID 54 (I): -2.317 0.554 ----- 0.111 0.728 0.087 RESID 55 (F): -0.095 -0.066 ----- -0.901 -0.169 0.473 RESID 56 (V): -1.565 0.294 ----- 0.173 0.427 -0.393 RESID 57 (G): -2.663 ----- ----- -0.101 ----- 0.636 RESID 58 (E): -2.951 0.310 ----- -1.253 1.488 -0.520 RESID 59 (N): 7.055 0.447 ----- -1.710 1.270 -0.083 RESID 60 (T): 3.796 0.312 ----- -1.609 1.559 -0.018 RESID 61 (G): -1.028 ----- ----- 0.956 ----- 0.343 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 51 Average Difference: 0.551 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 65 Average Difference: -0.045 +/- 0.283 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: 0.873 ppm Count: 60 Average Difference: -0.071 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 54 Average Difference: -0.243 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 51 Average Difference: -0.023 +/- 0.494 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 3.887 0.504 RESID 2 (A): CA 52.919 52.919 54.357 -1.438 RESID 2 (A): CB 19.616 19.616 17.592 2.024 RESID 3 (M): HA 4.488 4.488 4.543 -0.055 RESID 3 (M): CA 55.738 55.738 56.395 -0.658 RESID 4 (E): N 121.531 121.531 121.115 0.416 RESID 4 (E): HA 4.365 4.365 4.643 -0.278 RESID 4 (E): CA 56.625 56.625 55.684 0.941 RESID 4 (E): CB 30.398 30.398 29.641 0.757 RESID 4 (E): H 8.288 8.288 8.055 0.233 RESID 5 (M): N 121.777 121.777 121.556 0.221 RESID 5 (M): HA 4.877 4.877 5.142 -0.265 RESID 5 (M): CA 53.509 53.509 52.277 1.232 RESID 5 (M): CB 33.467 33.467 33.442 0.025 RESID 5 (M): H 8.139 8.139 8.333 -0.194 RESID 6 (P): HA 4.335 4.335 4.319 0.016 RESID 6 (P): CA 63.752 63.752 63.248 0.504 RESID 6 (P): CB 31.890 31.890 31.528 0.362 RESID 7 (T): N 117.518 117.518 117.986 -0.468 RESID 7 (T): HA 4.882 4.882 4.658 0.224 RESID 7 (T): CA 61.507 61.507 61.105 0.402 RESID 7 (T): CB 71.440 71.440 70.508 0.932 RESID 7 (T): H 7.598 7.598 7.777 -0.179 RESID 8 (F): N 123.123 123.123 125.794 -2.671 RESID 8 (F): HA 4.688 4.688 4.800 -0.112 RESID 8 (F): CA 56.645 56.645 56.596 0.049 RESID 8 (F): CB 42.383 42.383 42.367 0.016 RESID 8 (F): H 8.939 8.939 9.110 -0.171 RESID 9 (Y): N 122.356 122.356 125.111 -2.755 RESID 9 (Y): HA 5.334 5.334 5.335 -0.001 RESID 9 (Y): CA 56.921 56.921 56.784 0.137 RESID 9 (Y): CB 40.008 40.008 40.612 -0.605 RESID 9 (Y): H 8.503 8.503 8.507 -0.004 RESID 10 (L): N 124.441 124.441 124.249 0.192 RESID 10 (L): HA 4.687 4.687 4.975 -0.288 RESID 10 (L): CA 53.736 53.736 52.768 0.968 RESID 10 (L): CB 46.193 46.193 46.071 0.122 RESID 10 (L): H 8.716 8.716 8.442 0.274 RESID 11 (A): N 123.556 123.556 122.765 0.791 RESID 11 (A): HA 4.906 4.906 5.209 -0.303 RESID 11 (A): CA 51.631 51.631 51.045 0.586 RESID 11 (A): CB 20.073 20.073 20.644 -0.571 RESID 11 (A): H 8.104 8.104 8.210 -0.106 RESID 12 (L): N 121.796 121.796 123.057 -1.261 RESID 12 (L): HA 4.502 4.502 4.518 -0.016 RESID 12 (L): CA 53.050 53.050 53.200 -0.150 RESID 12 (L): CB 43.624 43.624 45.625 -2.001 RESID 12 (L): H 8.004 8.004 8.778 -0.774 RESID 13 (H): N 118.912 118.912 120.908 -1.996 RESID 13 (H): HA 4.758 4.758 4.791 -0.033 RESID 13 (H): CA 56.865 56.865 56.499 0.366 RESID 13 (H): CB 29.731 29.731 30.509 -0.778 RESID 13 (H): H 8.659 8.659 9.034 -0.375 RESID 14 (G): N 111.509 111.509 111.822 -0.313 RESID 14 (G): CA 46.332 46.332 46.641 -0.309 RESID 14 (G): H 8.880 8.880 8.419 0.461 RESID 15 (G): N 111.541 111.541 113.646 -2.105 RESID 15 (G): CA 46.391 46.391 44.787 1.604 RESID 15 (G): H 9.276 9.276 8.234 1.042 RESID 16 (Q): N 118.322 118.322 119.577 -1.255 RESID 16 (Q): HA 4.499 4.499 4.652 -0.153 RESID 16 (Q): CA 54.139 54.139 54.117 0.022 RESID 16 (Q): CB 30.522 30.522 30.331 0.191 RESID 16 (Q): H 7.376 7.376 8.024 -0.648 RESID 17 (T): N 117.250 117.250 116.966 0.284 RESID 17 (T): HA 4.662 4.662 4.544 0.118 RESID 17 (T): CA 63.671 63.671 61.807 1.864 RESID 17 (T): CB 68.939 68.939 69.797 -0.858 RESID 17 (T): H 8.379 8.379 8.223 0.156 RESID 18 (Y): N 127.800 127.800 122.798 5.002 RESID 18 (Y): HA 4.737 4.737 5.069 -0.332 RESID 18 (Y): CA 57.312 57.312 56.937 0.375 RESID 18 (Y): CB 41.411 41.411 42.802 -1.391 RESID 18 (Y): H 9.556 9.556 8.642 0.914 RESID 19 (H): N 121.884 121.884 121.660 0.224 RESID 19 (H): HA 5.579 5.579 4.752 0.827 RESID 19 (H): CA 54.290 54.290 55.329 -1.039 RESID 19 (H): CB 31.704 31.704 31.336 0.368 RESID 19 (H): H 9.676 9.676 9.328 0.348 RESID 20 (L): N 127.685 127.685 128.518 -0.833 RESID 20 (L): HA 5.434 5.434 5.188 0.246 RESID 20 (L): CA 54.056 54.056 54.160 -0.104 RESID 20 (L): CB 45.997 45.997 43.801 2.196 RESID 20 (L): H 9.590 9.590 8.669 0.921 RESID 21 (I): N 125.555 125.555 129.218 -3.663 RESID 21 (I): HA 4.642 4.642 4.451 0.191 RESID 21 (I): CA 61.529 61.529 60.603 0.926 RESID 21 (I): CB 42.522 42.522 41.454 1.068 RESID 21 (I): H 8.791 8.791 9.071 -0.280 RESID 22 (V): N 128.302 128.302 128.025 0.277 RESID 22 (V): HA 5.014 5.014 5.184 -0.170 RESID 22 (V): CA 59.804 59.804 59.568 0.236 RESID 22 (V): CB 33.977 33.977 33.842 0.135 RESID 22 (V): H 9.741 9.741 8.360 1.381 RESID 23 (D): N 126.317 126.317 127.246 -0.929 RESID 23 (D): HA 4.958 4.958 4.952 0.006 RESID 23 (D): CA 52.823 52.823 52.674 0.149 RESID 23 (D): CB 44.752 44.752 44.433 0.319 RESID 23 (D): H 8.595 8.595 8.952 -0.357 RESID 24 (T): N 111.217 111.217 112.096 -0.879 RESID 24 (T): HA 5.053 5.053 4.988 0.065 RESID 24 (T): CA 60.370 60.370 60.565 -0.195 RESID 24 (T): CB 71.606 71.606 70.821 0.785 RESID 24 (T): H 8.769 8.769 8.276 0.493 RESID 25 (D): N 122.678 122.678 124.244 -1.566 RESID 25 (D): HA 4.815 4.815 4.606 0.209 RESID 25 (D): CA 52.701 52.701 53.654 -0.953 RESID 25 (D): CB 41.548 41.548 42.297 -0.749 RESID 25 (D): H 8.351 8.351 9.058 -0.707 RESID 26 (S): HA 4.273 4.273 4.322 -0.049 RESID 26 (S): CA 61.172 61.172 60.390 0.782 RESID 26 (S): CB 63.171 63.171 63.100 0.071 RESID 27 (L): N 121.798 121.798 120.088 1.710 RESID 27 (L): HA 4.530 4.530 4.407 0.123 RESID 27 (L): CA 54.639 54.639 55.007 -0.368 RESID 27 (L): CB 42.333 42.333 42.542 -0.209 RESID 27 (L): H 8.031 8.031 7.924 0.107 RESID 28 (G): N 107.680 107.680 105.412 2.268 RESID 28 (G): CA 45.241 45.241 44.532 0.709 RESID 28 (G): H 8.053 8.053 8.180 -0.127 RESID 29 (N): N 121.531 121.531 120.698 0.833 RESID 29 (N): HA 5.084 5.084 5.123 -0.039 RESID 29 (N): CA 51.422 51.422 51.429 -0.007 RESID 29 (N): CB 38.385 38.385 39.175 -0.790 RESID 29 (N): H 8.761 8.761 8.028 0.733 RESID 30 (P): HA 5.220 5.220 5.024 0.196 RESID 30 (P): CA 62.660 62.660 62.633 0.027 RESID 30 (P): CB 32.898 32.898 32.861 0.037 RESID 31 (S): N 116.249 116.249 117.425 -1.176 RESID 31 (S): HA 4.675 4.675 4.896 -0.221 RESID 31 (S): CA 57.027 57.027 57.070 -0.043 RESID 31 (S): CB 65.495 65.495 65.632 -0.137 RESID 31 (S): H 8.859 8.859 8.978 -0.119 RESID 32 (L): N 123.992 123.992 125.906 -1.914 RESID 32 (L): HA 4.910 4.910 4.932 -0.022 RESID 32 (L): CA 54.226 54.226 53.850 0.376 RESID 32 (L): CB 44.693 44.693 45.292 -0.599 RESID 32 (L): H 7.566 7.566 8.591 -1.025 RESID 33 (S): N 120.489 120.489 124.043 -3.554 RESID 33 (S): HA 4.750 4.750 4.835 -0.085 RESID 33 (S): CA 57.236 57.236 57.223 0.013 RESID 33 (S): CB 65.138 65.138 65.096 0.042 RESID 33 (S): H 8.723 8.723 9.143 -0.420 RESID 34 (V): N 124.737 124.737 126.834 -2.097 RESID 34 (V): HA 5.290 5.290 5.412 -0.122 RESID 34 (V): CA 61.163 61.163 61.192 -0.029 RESID 34 (V): CB 33.901 33.901 34.553 -0.652 RESID 34 (V): H 8.296 8.296 8.577 -0.281 RESID 35 (I): N 125.451 125.451 127.407 -1.956 RESID 35 (I): HA 5.040 5.040 4.811 0.229 RESID 35 (I): CA 57.790 57.790 57.862 -0.072 RESID 35 (I): CB 42.244 42.244 41.180 1.064 RESID 35 (I): H 8.920 8.920 9.051 -0.131 RESID 36 (P): HA 4.117 4.117 4.004 0.113 RESID 36 (P): CA 63.249 63.249 62.617 0.632 RESID 36 (P): CB 32.044 32.044 31.935 0.109 RESID 37 (S): N 116.872 116.872 117.676 -0.804 RESID 37 (S): HA 3.672 3.672 4.092 -0.420 RESID 37 (S): CA 60.172 60.172 60.129 0.043 RESID 37 (S): CB 63.252 63.252 63.557 -0.305 RESID 37 (S): H 7.847 7.847 8.397 -0.550 RESID 38 (N): N 117.181 117.181 117.761 -0.580 RESID 38 (N): HA 5.087 5.087 5.066 0.021 RESID 38 (N): CA 50.363 50.363 51.353 -0.990 RESID 38 (N): CB 39.385 39.385 40.011 -0.626 RESID 38 (N): H 7.951 7.951 7.963 -0.012 RESID 39 (P): HA 4.227 4.227 4.279 -0.052 RESID 39 (P): CA 64.374 64.374 64.374 0.000 RESID 39 (P): CB 32.088 32.088 31.649 0.439 RESID 40 (Y): N 118.056 118.056 117.412 0.644 RESID 40 (Y): HA 4.509 4.509 4.438 0.071 RESID 40 (Y): CA 58.814 58.814 60.686 -1.872 RESID 40 (Y): CB 37.907 37.907 37.672 0.235 RESID 40 (Y): H 7.818 7.818 7.547 0.271 RESID 41 (Q): N 118.923 118.923 117.978 0.945 RESID 41 (Q): HA 4.085 4.085 4.014 0.071 RESID 41 (Q): CA 56.997 56.997 58.460 -1.463 RESID 41 (Q): CB 29.359 29.359 27.916 1.442 RESID 41 (Q): H 7.537 7.537 7.768 -0.231 RESID 42 (E): N 121.556 121.556 116.511 5.045 RESID 42 (E): HA 3.983 3.983 4.136 -0.153 RESID 42 (E): CA 58.700 58.700 58.672 0.028 RESID 42 (E): CB 29.600 29.600 28.930 0.670 RESID 42 (E): H 8.294 8.294 7.632 0.662 RESID 43 (Q): N 117.353 117.353 117.358 -0.005 RESID 43 (Q): HA 4.266 4.266 4.225 0.041 RESID 43 (Q): CA 56.668 56.668 58.028 -1.359 RESID 43 (Q): CB 29.038 29.038 29.403 -0.365 RESID 43 (Q): H 7.898 7.898 7.344 0.554 RESID 44 (L): N 120.635 120.635 122.613 -1.978 RESID 44 (L): HA 4.365 4.365 4.537 -0.172 RESID 44 (L): CA 54.935 54.935 53.405 1.530 RESID 44 (L): CB 42.453 42.453 40.507 1.946 RESID 44 (L): H 7.613 7.613 8.110 -0.497 RESID 45 (S): N 114.883 114.883 116.374 -1.491 RESID 45 (S): HA 4.273 4.273 4.726 -0.453 RESID 45 (S): CA 59.272 59.272 57.671 1.601 RESID 45 (S): CB 63.636 63.636 62.656 0.980 RESID 45 (S): H 7.696 7.696 7.998 -0.302 RESID 46 (D): N 122.467 122.467 121.210 1.257 RESID 46 (D): HA 4.762 4.762 4.696 0.066 RESID 46 (D): CA 53.897 53.897 54.775 -0.878 RESID 46 (D): CB 41.083 41.083 41.072 0.011 RESID 46 (D): H 8.352 8.352 8.352 0.000 RESID 47 (T): N 113.208 113.208 115.721 -2.513 RESID 47 (T): HA 4.708 4.708 4.765 -0.057 RESID 47 (T): CA 59.767 59.767 59.130 0.637 RESID 47 (T): CB 69.342 69.342 69.396 -0.054 RESID 47 (T): H 7.696 7.696 7.745 -0.049 RESID 48 (P): HA 4.459 4.459 4.469 -0.010 RESID 48 (P): CA 63.397 63.397 62.685 0.712 RESID 48 (P): CB 32.484 32.484 32.383 0.101 RESID 49 (L): N 121.960 121.960 123.417 -1.457 RESID 49 (L): HA 4.346 4.346 4.605 -0.259 RESID 49 (L): CA 54.134 54.134 54.286 -0.152 RESID 49 (L): CB 43.308 43.308 42.740 0.568 RESID 49 (L): H 8.114 8.114 8.376 -0.262 RESID 50 (I): N 126.325 126.325 124.986 1.339 RESID 50 (I): HA 4.485 4.485 4.552 -0.067 RESID 50 (I): CA 58.184 58.184 58.136 0.048 RESID 50 (I): CB 40.050 40.050 39.767 0.283 RESID 50 (I): H 9.351 9.351 9.004 0.347 RESID 51 (P): HA 4.940 4.940 4.869 0.071 RESID 51 (P): CA 61.995 61.995 62.056 -0.061 RESID 51 (P): CB 32.280 32.280 32.114 0.166 RESID 52 (L): N 121.794 121.794 125.979 -4.185 RESID 52 (L): HA 5.265 5.265 4.553 0.712 RESID 52 (L): CA 54.361 54.361 54.453 -0.092 RESID 52 (L): CB 46.108 46.108 45.509 0.599 RESID 52 (L): H 8.875 8.875 8.908 -0.033 RESID 53 (T): N 118.726 118.726 119.877 -1.151 RESID 53 (T): HA 4.922 4.922 4.998 -0.076 RESID 53 (T): CA 62.427 62.427 61.901 0.525 RESID 53 (T): CB 70.731 70.731 69.393 1.338 RESID 53 (T): H 8.827 8.827 8.398 0.429 RESID 54 (I): N 125.500 125.500 128.027 -2.527 RESID 54 (I): HA 4.962 4.962 4.455 0.507 RESID 54 (I): CA 60.527 60.527 60.425 0.102 RESID 54 (I): CB 40.830 40.830 40.099 0.731 RESID 54 (I): H 9.116 9.116 9.042 0.074 RESID 55 (F): N 126.244 126.244 125.858 0.386 RESID 55 (F): HA 5.386 5.386 5.266 0.120 RESID 55 (F): CA 55.759 55.759 56.660 -0.901 RESID 55 (F): CB 41.193 41.193 41.266 -0.073 RESID 55 (F): H 9.348 9.348 8.787 0.561 RESID 56 (V): N 123.920 123.920 123.352 0.568 RESID 56 (V): HA 4.614 4.614 4.284 0.330 RESID 56 (V): CA 62.066 62.066 62.310 -0.244 RESID 56 (V): CB 32.730 32.730 33.144 -0.414 RESID 56 (V): H 8.424 8.424 8.103 0.321 RESID 57 (G): N 113.280 113.280 113.495 -0.215 RESID 57 (G): CA 44.513 44.513 44.606 -0.093 RESID 57 (G): H 8.483 8.483 8.417 0.066 RESID 58 (E): N 118.539 118.539 120.156 -1.617 RESID 58 (E): HA 4.412 4.412 4.242 0.170 RESID 58 (E): CA 56.298 56.298 55.578 0.720 RESID 58 (E): CB 31.404 31.404 29.331 2.074 RESID 58 (E): H 8.283 8.283 8.553 -0.270 RESID 59 (N): N 120.870 120.870 119.644 1.226 RESID 59 (N): HA 4.852 4.852 4.625 0.227 RESID 59 (N): CA 53.120 53.120 53.641 -0.521 RESID 59 (N): CB 39.150 39.150 38.585 0.565 RESID 59 (N): H 8.530 8.530 8.347 0.183 RESID 60 (T): N 114.187 114.187 112.871 1.316 RESID 60 (T): HA 4.358 4.358 4.499 -0.141 RESID 60 (T): CA 62.086 62.086 61.750 0.336 RESID 60 (T): CB 69.713 69.713 69.674 0.038 RESID 60 (T): H 8.161 8.161 8.077 0.084 RESID 61 (G): N 111.003 111.003 110.798 0.205 RESID 61 (G): CA 45.690 45.690 45.933 -0.243 RESID 61 (G): H 8.280 8.280 8.306 -0.026 N HA C CA CB H RESID 3 (M): ----- -0.055 ----- -0.658 ----- ----- RESID 4 (E): 0.416 -0.278 ----- 0.941 0.757 0.233 RESID 5 (M): 0.221 -0.265 ----- 1.232 0.025 -0.194 RESID 6 (P): ----- 0.016 ----- 0.504 0.362 ----- RESID 7 (T): -0.468 0.224 ----- 0.402 0.932 -0.179 RESID 8 (F): -2.671 -0.112 ----- 0.049 0.016 -0.171 RESID 9 (Y): -2.755 -0.001 ----- 0.137 -0.605 -0.004 RESID 10 (L): 0.192 -0.288 ----- 0.968 0.122 0.274 RESID 11 (A): 0.791 -0.303 ----- 0.586 -0.571 -0.106 RESID 12 (L): -1.261 -0.016 ----- -0.150 -2.001 -0.774 RESID 13 (H): -1.996 -0.033 ----- 0.366 -0.778 -0.375 RESID 14 (G): -0.313 ----- ----- -0.309 ----- 0.461 RESID 15 (G): -2.105 ----- ----- 1.604 ----- 1.042 RESID 16 (Q): -1.255 -0.153 ----- 0.022 0.191 -0.648 RESID 17 (T): 0.284 0.118 ----- 1.864 -0.858 0.156 RESID 18 (Y): 5.002 -0.332 ----- 0.375 -1.391 0.914 RESID 19 (H): 0.224 0.827 ----- -1.039 0.368 0.348 RESID 20 (L): -0.833 0.246 ----- -0.104 2.196 0.921 RESID 21 (I): -3.663 0.191 ----- 0.926 1.068 -0.280 RESID 22 (V): 0.277 -0.170 ----- 0.236 0.135 1.381 RESID 23 (D): -0.929 0.006 ----- 0.149 0.319 -0.357 RESID 24 (T): -0.879 0.065 ----- -0.195 0.785 0.493 RESID 25 (D): -1.566 0.209 ----- -0.953 -0.749 -0.707 RESID 26 (S): ----- -0.049 ----- 0.782 0.071 ----- RESID 27 (L): 1.710 0.123 ----- -0.368 -0.209 0.107 RESID 28 (G): 2.268 ----- ----- 0.709 ----- -0.127 RESID 29 (N): 0.833 -0.039 ----- -0.007 -0.790 0.733 RESID 30 (P): ----- 0.196 ----- 0.027 0.037 ----- RESID 31 (S): -1.176 -0.221 ----- -0.043 -0.137 -0.119 RESID 32 (L): -1.914 -0.022 ----- 0.376 -0.599 -1.025 RESID 33 (S): -3.554 -0.085 ----- 0.013 0.042 -0.420 RESID 34 (V): -2.097 -0.122 ----- -0.029 -0.652 -0.281 RESID 35 (I): -1.956 0.229 ----- -0.072 1.064 -0.131 RESID 36 (P): ----- 0.113 ----- 0.632 0.109 ----- RESID 37 (S): -0.804 -0.420 ----- 0.043 -0.305 -0.550 RESID 38 (N): -0.580 0.021 ----- -0.990 -0.626 -0.012 RESID 39 (P): ----- -0.052 ----- 0.000 0.439 ----- RESID 40 (Y): 0.644 0.071 ----- -1.872 0.235 0.271 RESID 41 (Q): 0.945 0.071 ----- -1.463 1.442 -0.231 RESID 42 (E): 5.045 -0.153 ----- 0.028 0.670 0.662 RESID 43 (Q): -0.005 0.041 ----- -1.359 -0.365 0.554 RESID 44 (L): -1.978 -0.172 ----- 1.530 1.946 -0.497 RESID 45 (S): -1.491 -0.453 ----- 1.601 0.980 -0.302 RESID 46 (D): 1.257 0.066 ----- -0.878 0.011 0.000 RESID 47 (T): -2.513 -0.057 ----- 0.637 -0.054 -0.049 RESID 48 (P): ----- -0.010 ----- 0.712 0.101 ----- RESID 49 (L): -1.457 -0.259 ----- -0.152 0.568 -0.262 RESID 50 (I): 1.339 -0.067 ----- 0.048 0.283 0.347 RESID 51 (P): ----- 0.071 ----- -0.061 0.166 ----- RESID 52 (L): -4.185 0.712 ----- -0.092 0.599 -0.033 RESID 53 (T): -1.151 -0.076 ----- 0.525 1.338 0.429 RESID 54 (I): -2.527 0.507 ----- 0.102 0.731 0.074 RESID 55 (F): 0.386 0.120 ----- -0.901 -0.073 0.561 RESID 56 (V): 0.568 0.330 ----- -0.244 -0.414 0.321 RESID 57 (G): -0.215 ----- ----- -0.093 ----- 0.066 RESID 58 (E): -1.617 0.170 ----- 0.720 2.074 -0.270 RESID 59 (N): 1.226 0.227 ----- -0.521 0.565 0.183 RESID 60 (T): 1.316 -0.141 ----- 0.336 0.038 0.084 RESID 61 (G): 0.205 ----- ----- -0.243 ----- -0.026 DATA CS_STAT_INFO N RMS: 1.894 ppm Count: 51 Average Difference: 0.486 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 65 Average Difference: -0.043 +/- 0.267 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: 0.764 ppm Count: 60 Average Difference: -0.082 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 54 Average Difference: -0.215 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 51 Average Difference: -0.049 +/- 0.482 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.677 -0.286 RESID 2 (A): CA 52.919 52.919 52.137 0.782 RESID 2 (A): CB 19.616 19.616 18.877 0.739 RESID 3 (M): HA 4.488 4.488 4.568 -0.080 RESID 3 (M): CA 55.738 55.738 56.513 -0.775 RESID 4 (E): N 121.531 121.531 118.702 2.829 RESID 4 (E): HA 4.365 4.365 4.526 -0.161 RESID 4 (E): CA 56.625 56.625 56.131 0.494 RESID 4 (E): CB 30.398 30.398 29.995 0.403 RESID 4 (E): H 8.288 8.288 8.050 0.238 RESID 5 (M): N 121.777 121.777 119.554 2.223 RESID 5 (M): HA 4.877 4.877 4.946 -0.069 RESID 5 (M): CA 53.509 53.509 52.739 0.770 RESID 5 (M): CB 33.467 33.467 32.428 1.040 RESID 5 (M): H 8.139 8.139 7.862 0.277 RESID 6 (P): HA 4.335 4.335 4.346 -0.011 RESID 6 (P): CA 63.752 63.752 63.171 0.581 RESID 6 (P): CB 31.890 31.890 31.883 0.007 RESID 7 (T): N 117.518 117.518 117.302 0.216 RESID 7 (T): HA 4.882 4.882 4.676 0.206 RESID 7 (T): CA 61.507 61.507 61.135 0.372 RESID 7 (T): CB 71.440 71.440 70.611 0.829 RESID 7 (T): H 7.598 7.598 7.828 -0.230 RESID 8 (F): N 123.123 123.123 125.462 -2.339 RESID 8 (F): HA 4.688 4.688 4.786 -0.098 RESID 8 (F): CA 56.645 56.645 56.587 0.058 RESID 8 (F): CB 42.383 42.383 42.904 -0.521 RESID 8 (F): H 8.939 8.939 9.138 -0.199 RESID 9 (Y): N 122.356 122.356 124.150 -1.794 RESID 9 (Y): HA 5.334 5.334 5.242 0.092 RESID 9 (Y): CA 56.921 56.921 56.796 0.125 RESID 9 (Y): CB 40.008 40.008 40.559 -0.551 RESID 9 (Y): H 8.503 8.503 8.446 0.057 RESID 10 (L): N 124.441 124.441 124.183 0.258 RESID 10 (L): HA 4.687 4.687 5.058 -0.371 RESID 10 (L): CA 53.736 53.736 52.903 0.833 RESID 10 (L): CB 46.193 46.193 46.136 0.057 RESID 10 (L): H 8.716 8.716 8.706 0.010 RESID 11 (A): N 123.556 123.556 122.801 0.755 RESID 11 (A): HA 4.906 4.906 5.339 -0.433 RESID 11 (A): CA 51.631 51.631 50.979 0.652 RESID 11 (A): CB 20.073 20.073 20.667 -0.594 RESID 11 (A): H 8.104 8.104 8.238 -0.134 RESID 12 (L): N 121.796 121.796 123.832 -2.036 RESID 12 (L): HA 4.502 4.502 4.354 0.148 RESID 12 (L): CA 53.050 53.050 53.325 -0.275 RESID 12 (L): CB 43.624 43.624 45.328 -1.704 RESID 12 (L): H 8.004 8.004 8.738 -0.734 RESID 13 (H): N 118.912 118.912 121.309 -2.397 RESID 13 (H): HA 4.758 4.758 4.911 -0.153 RESID 13 (H): CA 56.865 56.865 56.694 0.171 RESID 13 (H): CB 29.731 29.731 30.408 -0.677 RESID 13 (H): H 8.659 8.659 9.116 -0.457 RESID 14 (G): N 111.509 111.509 112.651 -1.142 RESID 14 (G): CA 46.332 46.332 46.733 -0.401 RESID 14 (G): H 8.880 8.880 8.141 0.739 RESID 15 (G): N 111.541 111.541 113.624 -2.083 RESID 15 (G): CA 46.391 46.391 44.690 1.701 RESID 15 (G): H 9.276 9.276 8.242 1.034 RESID 16 (Q): N 118.322 118.322 120.530 -2.208 RESID 16 (Q): HA 4.499 4.499 4.487 0.012 RESID 16 (Q): CA 54.139 54.139 55.045 -0.906 RESID 16 (Q): CB 30.522 30.522 29.873 0.649 RESID 16 (Q): H 7.376 7.376 8.093 -0.717 RESID 17 (T): N 117.250 117.250 119.725 -2.475 RESID 17 (T): HA 4.662 4.662 4.552 0.110 RESID 17 (T): CA 63.671 63.671 61.804 1.867 RESID 17 (T): CB 68.939 68.939 69.774 -0.835 RESID 17 (T): H 8.379 8.379 8.157 0.222 RESID 18 (Y): N 127.800 127.800 123.224 4.576 RESID 18 (Y): HA 4.737 4.737 5.132 -0.395 RESID 18 (Y): CA 57.312 57.312 56.695 0.617 RESID 18 (Y): CB 41.411 41.411 42.493 -1.082 RESID 18 (Y): H 9.556 9.556 8.711 0.845 RESID 19 (H): N 121.884 121.884 121.846 0.038 RESID 19 (H): HA 5.579 5.579 4.751 0.828 RESID 19 (H): CA 54.290 54.290 55.089 -0.799 RESID 19 (H): CB 31.704 31.704 31.367 0.337 RESID 19 (H): H 9.676 9.676 9.268 0.408 RESID 20 (L): N 127.685 127.685 128.421 -0.736 RESID 20 (L): HA 5.434 5.434 5.248 0.186 RESID 20 (L): CA 54.056 54.056 54.046 0.010 RESID 20 (L): CB 45.997 45.997 43.756 2.241 RESID 20 (L): H 9.590 9.590 8.668 0.922 RESID 21 (I): N 125.555 125.555 129.168 -3.613 RESID 21 (I): HA 4.642 4.642 4.425 0.217 RESID 21 (I): CA 61.529 61.529 60.624 0.905 RESID 21 (I): CB 42.522 42.522 41.439 1.083 RESID 21 (I): H 8.791 8.791 8.994 -0.203 RESID 22 (V): N 128.302 128.302 127.700 0.602 RESID 22 (V): HA 5.014 5.014 5.125 -0.111 RESID 22 (V): CA 59.804 59.804 59.687 0.117 RESID 22 (V): CB 33.977 33.977 33.836 0.142 RESID 22 (V): H 9.741 9.741 8.316 1.425 RESID 23 (D): N 126.317 126.317 128.016 -1.699 RESID 23 (D): HA 4.958 4.958 4.980 -0.022 RESID 23 (D): CA 52.823 52.823 53.408 -0.585 RESID 23 (D): CB 44.752 44.752 44.802 -0.050 RESID 23 (D): H 8.595 8.595 8.563 0.032 RESID 24 (T): N 111.217 111.217 114.603 -3.386 RESID 24 (T): HA 5.053 5.053 5.176 -0.123 RESID 24 (T): CA 60.370 60.370 60.300 0.070 RESID 24 (T): CB 71.606 71.606 71.446 0.160 RESID 24 (T): H 8.769 8.769 8.233 0.536 RESID 25 (D): N 122.678 122.678 123.630 -0.952 RESID 25 (D): HA 4.815 4.815 4.571 0.244 RESID 25 (D): CA 52.701 52.701 53.398 -0.697 RESID 25 (D): CB 41.548 41.548 42.208 -0.660 RESID 25 (D): H 8.351 8.351 8.569 -0.218 RESID 26 (S): HA 4.273 4.273 4.273 -0.000 RESID 26 (S): CA 61.172 61.172 60.700 0.472 RESID 26 (S): CB 63.171 63.171 62.933 0.238 RESID 27 (L): N 121.798 121.798 120.177 1.621 RESID 27 (L): HA 4.530 4.530 4.479 0.051 RESID 27 (L): CA 54.639 54.639 54.961 -0.322 RESID 27 (L): CB 42.333 42.333 42.499 -0.166 RESID 27 (L): H 8.031 8.031 8.372 -0.341 RESID 28 (G): N 107.680 107.680 105.196 2.484 RESID 28 (G): CA 45.241 45.241 44.489 0.752 RESID 28 (G): H 8.053 8.053 7.784 0.269 RESID 29 (N): N 121.531 121.531 120.899 0.632 RESID 29 (N): HA 5.084 5.084 5.063 0.021 RESID 29 (N): CA 51.422 51.422 51.957 -0.535 RESID 29 (N): CB 38.385 38.385 39.257 -0.872 RESID 29 (N): H 8.761 8.761 9.019 -0.258 RESID 30 (P): HA 5.220 5.220 5.020 0.200 RESID 30 (P): CA 62.660 62.660 62.547 0.113 RESID 30 (P): CB 32.898 32.898 32.667 0.231 RESID 31 (S): N 116.249 116.249 117.441 -1.192 RESID 31 (S): HA 4.675 4.675 4.905 -0.230 RESID 31 (S): CA 57.027 57.027 57.329 -0.302 RESID 31 (S): CB 65.495 65.495 64.469 1.026 RESID 31 (S): H 8.859 8.859 8.868 -0.009 RESID 32 (L): N 123.992 123.992 125.114 -1.122 RESID 32 (L): HA 4.910 4.910 5.001 -0.091 RESID 32 (L): CA 54.226 54.226 53.672 0.554 RESID 32 (L): CB 44.693 44.693 44.956 -0.263 RESID 32 (L): H 7.566 7.566 8.398 -0.832 RESID 33 (S): N 120.489 120.489 123.428 -2.939 RESID 33 (S): HA 4.750 4.750 4.804 -0.054 RESID 33 (S): CA 57.236 57.236 56.734 0.502 RESID 33 (S): CB 65.138 65.138 64.797 0.341 RESID 33 (S): H 8.723 8.723 9.039 -0.316 RESID 34 (V): N 124.737 124.737 126.521 -1.784 RESID 34 (V): HA 5.290 5.290 5.409 -0.119 RESID 34 (V): CA 61.163 61.163 60.795 0.367 RESID 34 (V): CB 33.901 33.901 34.200 -0.299 RESID 34 (V): H 8.296 8.296 8.611 -0.315 RESID 35 (I): N 125.451 125.451 127.371 -1.920 RESID 35 (I): HA 5.040 5.040 4.785 0.255 RESID 35 (I): CA 57.790 57.790 57.939 -0.149 RESID 35 (I): CB 42.244 42.244 40.891 1.353 RESID 35 (I): H 8.920 8.920 8.862 0.058 RESID 36 (P): HA 4.117 4.117 4.299 -0.182 RESID 36 (P): CA 63.249 63.249 62.331 0.918 RESID 36 (P): CB 32.044 32.044 32.108 -0.064 RESID 37 (S): N 116.872 116.872 116.834 0.038 RESID 37 (S): HA 3.672 3.672 4.139 -0.467 RESID 37 (S): CA 60.172 60.172 60.069 0.103 RESID 37 (S): CB 63.252 63.252 63.532 -0.280 RESID 37 (S): H 7.847 7.847 8.390 -0.543 RESID 38 (N): N 117.181 117.181 119.062 -1.881 RESID 38 (N): HA 5.087 5.087 5.191 -0.104 RESID 38 (N): CA 50.363 50.363 50.136 0.227 RESID 38 (N): CB 39.385 39.385 39.990 -0.606 RESID 38 (N): H 7.951 7.951 7.536 0.415 RESID 39 (P): HA 4.227 4.227 4.235 -0.008 RESID 39 (P): CA 64.374 64.374 64.483 -0.109 RESID 39 (P): CB 32.088 32.088 31.902 0.186 RESID 40 (Y): N 118.056 118.056 117.323 0.733 RESID 40 (Y): HA 4.509 4.509 4.969 -0.460 RESID 40 (Y): CA 58.814 58.814 59.331 -0.517 RESID 40 (Y): CB 37.907 37.907 37.592 0.315 RESID 40 (Y): H 7.818 7.818 8.359 -0.541 RESID 41 (Q): N 118.923 118.923 119.509 -0.586 RESID 41 (Q): HA 4.085 4.085 4.025 0.060 RESID 41 (Q): CA 56.997 56.997 58.426 -1.429 RESID 41 (Q): CB 29.359 29.359 27.874 1.485 RESID 41 (Q): H 7.537 7.537 7.884 -0.347 RESID 42 (E): N 121.556 121.556 117.430 4.126 RESID 42 (E): HA 3.983 3.983 4.277 -0.294 RESID 42 (E): CA 58.700 58.700 58.706 -0.006 RESID 42 (E): CB 29.600 29.600 29.470 0.131 RESID 42 (E): H 8.294 8.294 7.771 0.523 RESID 43 (Q): N 117.353 117.353 117.252 0.101 RESID 43 (Q): HA 4.266 4.266 4.249 0.017 RESID 43 (Q): CA 56.668 56.668 57.941 -1.273 RESID 43 (Q): CB 29.038 29.038 29.461 -0.423 RESID 43 (Q): H 7.898 7.898 7.353 0.545 RESID 44 (L): N 120.635 120.635 122.896 -2.261 RESID 44 (L): HA 4.365 4.365 4.412 -0.047 RESID 44 (L): CA 54.935 54.935 53.523 1.412 RESID 44 (L): CB 42.453 42.453 40.135 2.318 RESID 44 (L): H 7.613 7.613 8.167 -0.554 RESID 45 (S): N 114.883 114.883 115.528 -0.645 RESID 45 (S): HA 4.273 4.273 4.174 0.099 RESID 45 (S): CA 59.272 59.272 57.885 1.387 RESID 45 (S): CB 63.636 63.636 62.606 1.030 RESID 45 (S): H 7.696 7.696 7.953 -0.257 RESID 46 (D): N 122.467 122.467 123.692 -1.225 RESID 46 (D): HA 4.762 4.762 4.598 0.164 RESID 46 (D): CA 53.897 53.897 55.604 -1.707 RESID 46 (D): CB 41.083 41.083 41.477 -0.395 RESID 46 (D): H 8.352 8.352 8.400 -0.048 RESID 47 (T): N 113.208 113.208 113.285 -0.077 RESID 47 (T): HA 4.708 4.708 4.732 -0.024 RESID 47 (T): CA 59.767 59.767 59.095 0.672 RESID 47 (T): CB 69.342 69.342 70.461 -1.119 RESID 47 (T): H 7.696 7.696 7.747 -0.051 RESID 48 (P): HA 4.459 4.459 4.679 -0.220 RESID 48 (P): CA 63.397 63.397 62.470 0.927 RESID 48 (P): CB 32.484 32.484 32.699 -0.215 RESID 49 (L): N 121.960 121.960 121.477 0.483 RESID 49 (L): HA 4.346 4.346 4.603 -0.257 RESID 49 (L): CA 54.134 54.134 54.093 0.042 RESID 49 (L): CB 43.308 43.308 43.121 0.187 RESID 49 (L): H 8.114 8.114 8.400 -0.286 RESID 50 (I): N 126.325 126.325 124.948 1.377 RESID 50 (I): HA 4.485 4.485 4.557 -0.072 RESID 50 (I): CA 58.184 58.184 58.264 -0.080 RESID 50 (I): CB 40.050 40.050 39.497 0.553 RESID 50 (I): H 9.351 9.351 8.953 0.398 RESID 51 (P): HA 4.940 4.940 4.837 0.103 RESID 51 (P): CA 61.995 61.995 62.324 -0.329 RESID 51 (P): CB 32.280 32.280 32.220 0.060 RESID 52 (L): N 121.794 121.794 126.334 -4.540 RESID 52 (L): HA 5.265 5.265 4.517 0.748 RESID 52 (L): CA 54.361 54.361 54.593 -0.232 RESID 52 (L): CB 46.108 46.108 45.536 0.572 RESID 52 (L): H 8.875 8.875 8.997 -0.122 RESID 53 (T): N 118.726 118.726 120.109 -1.383 RESID 53 (T): HA 4.922 4.922 4.710 0.212 RESID 53 (T): CA 62.427 62.427 61.759 0.668 RESID 53 (T): CB 70.731 70.731 69.164 1.567 RESID 53 (T): H 8.827 8.827 8.308 0.519 RESID 54 (I): N 125.500 125.500 127.957 -2.457 RESID 54 (I): HA 4.962 4.962 4.416 0.546 RESID 54 (I): CA 60.527 60.527 60.389 0.138 RESID 54 (I): CB 40.830 40.830 39.867 0.963 RESID 54 (I): H 9.116 9.116 8.975 0.141 RESID 55 (F): N 126.244 126.244 126.551 -0.307 RESID 55 (F): HA 5.386 5.386 5.310 0.076 RESID 55 (F): CA 55.759 55.759 56.672 -0.914 RESID 55 (F): CB 41.193 41.193 40.942 0.251 RESID 55 (F): H 9.348 9.348 8.816 0.532 RESID 56 (V): N 123.920 123.920 124.038 -0.118 RESID 56 (V): HA 4.614 4.614 4.198 0.416 RESID 56 (V): CA 62.066 62.066 61.862 0.204 RESID 56 (V): CB 32.730 32.730 32.847 -0.117 RESID 56 (V): H 8.424 8.424 8.764 -0.340 RESID 57 (G): N 113.280 113.280 114.194 -0.914 RESID 57 (G): CA 44.513 44.513 44.512 0.001 RESID 57 (G): H 8.483 8.483 8.520 -0.037 RESID 58 (E): N 118.539 118.539 124.522 -5.983 RESID 58 (E): HA 4.412 4.412 4.228 0.184 RESID 58 (E): CA 56.298 56.298 55.791 0.507 RESID 58 (E): CB 31.404 31.404 28.651 2.753 RESID 58 (E): H 8.283 8.283 8.678 -0.395 RESID 59 (N): N 120.870 120.870 124.141 -3.271 RESID 59 (N): HA 4.852 4.852 4.533 0.319 RESID 59 (N): CA 53.120 53.120 54.419 -1.299 RESID 59 (N): CB 39.150 39.150 38.578 0.572 RESID 59 (N): H 8.530 8.530 8.442 0.088 RESID 60 (T): N 114.187 114.187 115.976 -1.789 RESID 60 (T): HA 4.358 4.358 4.630 -0.272 RESID 60 (T): CA 62.086 62.086 61.349 0.737 RESID 60 (T): CB 69.713 69.713 70.482 -0.769 RESID 60 (T): H 8.161 8.161 8.166 -0.005 RESID 61 (G): N 111.003 111.003 113.530 -2.527 RESID 61 (G): CA 45.690 45.690 44.971 0.718 RESID 61 (G): H 8.280 8.280 8.554 -0.274 N HA C CA CB H RESID 3 (M): ----- -0.080 ----- -0.775 ----- ----- RESID 4 (E): 2.829 -0.161 ----- 0.494 0.403 0.238 RESID 5 (M): 2.223 -0.069 ----- 0.770 1.040 0.277 RESID 6 (P): ----- -0.011 ----- 0.581 0.007 ----- RESID 7 (T): 0.216 0.206 ----- 0.372 0.829 -0.230 RESID 8 (F): -2.339 -0.098 ----- 0.058 -0.521 -0.199 RESID 9 (Y): -1.794 0.092 ----- 0.125 -0.551 0.057 RESID 10 (L): 0.258 -0.371 ----- 0.833 0.057 0.010 RESID 11 (A): 0.755 -0.433 ----- 0.652 -0.594 -0.134 RESID 12 (L): -2.036 0.148 ----- -0.275 -1.704 -0.734 RESID 13 (H): -2.397 -0.153 ----- 0.171 -0.677 -0.457 RESID 14 (G): -1.142 ----- ----- -0.401 ----- 0.739 RESID 15 (G): -2.083 ----- ----- 1.701 ----- 1.034 RESID 16 (Q): -2.208 0.012 ----- -0.906 0.649 -0.717 RESID 17 (T): -2.475 0.110 ----- 1.867 -0.835 0.222 RESID 18 (Y): 4.576 -0.395 ----- 0.617 -1.082 0.845 RESID 19 (H): 0.038 0.828 ----- -0.799 0.337 0.408 RESID 20 (L): -0.736 0.186 ----- 0.010 2.241 0.922 RESID 21 (I): -3.613 0.217 ----- 0.905 1.083 -0.203 RESID 22 (V): 0.602 -0.111 ----- 0.117 0.142 1.425 RESID 23 (D): -1.699 -0.022 ----- -0.585 -0.050 0.032 RESID 24 (T): -3.386 -0.123 ----- 0.070 0.160 0.536 RESID 25 (D): -0.952 0.244 ----- -0.697 -0.660 -0.218 RESID 26 (S): ----- -0.000 ----- 0.472 0.238 ----- RESID 27 (L): 1.621 0.051 ----- -0.322 -0.166 -0.341 RESID 28 (G): 2.484 ----- ----- 0.752 ----- 0.269 RESID 29 (N): 0.632 0.021 ----- -0.535 -0.872 -0.258 RESID 30 (P): ----- 0.200 ----- 0.113 0.231 ----- RESID 31 (S): -1.192 -0.230 ----- -0.302 1.026 -0.009 RESID 32 (L): -1.122 -0.091 ----- 0.554 -0.263 -0.832 RESID 33 (S): -2.939 -0.054 ----- 0.502 0.341 -0.316 RESID 34 (V): -1.784 -0.119 ----- 0.367 -0.299 -0.315 RESID 35 (I): -1.920 0.255 ----- -0.149 1.353 0.058 RESID 36 (P): ----- -0.182 ----- 0.918 -0.064 ----- RESID 37 (S): 0.038 -0.467 ----- 0.103 -0.280 -0.543 RESID 38 (N): -1.881 -0.104 ----- 0.227 -0.606 0.415 RESID 39 (P): ----- -0.008 ----- -0.109 0.186 ----- RESID 40 (Y): 0.733 -0.460 ----- -0.517 0.315 -0.541 RESID 41 (Q): -0.586 0.060 ----- -1.429 1.485 -0.347 RESID 42 (E): 4.126 -0.294 ----- -0.006 0.131 0.523 RESID 43 (Q): 0.101 0.017 ----- -1.273 -0.423 0.545 RESID 44 (L): -2.261 -0.047 ----- 1.412 2.318 -0.554 RESID 45 (S): -0.645 0.099 ----- 1.387 1.030 -0.257 RESID 46 (D): -1.225 0.164 ----- -1.707 -0.395 -0.048 RESID 47 (T): -0.077 -0.024 ----- 0.672 -1.119 -0.051 RESID 48 (P): ----- -0.220 ----- 0.927 -0.215 ----- RESID 49 (L): 0.483 -0.257 ----- 0.042 0.187 -0.286 RESID 50 (I): 1.377 -0.072 ----- -0.080 0.553 0.398 RESID 51 (P): ----- 0.103 ----- -0.329 0.060 ----- RESID 52 (L): -4.540 0.748 ----- -0.232 0.572 -0.122 RESID 53 (T): -1.383 0.212 ----- 0.668 1.567 0.519 RESID 54 (I): -2.457 0.546 ----- 0.138 0.963 0.141 RESID 55 (F): -0.307 0.076 ----- -0.914 0.251 0.532 RESID 56 (V): -0.118 0.416 ----- 0.204 -0.117 -0.340 RESID 57 (G): -0.914 ----- ----- 0.001 ----- -0.037 RESID 58 (E): -5.983 0.184 ----- 0.507 2.753 -0.395 RESID 59 (N): -3.271 0.319 ----- -1.299 0.572 0.088 RESID 60 (T): -1.789 -0.272 ----- 0.737 -0.769 -0.005 RESID 61 (G): -2.527 ----- ----- 0.718 ----- -0.274 DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 51 Average Difference: 0.837 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: -0.039 +/- 0.279 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: 0.745 ppm Count: 60 Average Difference: -0.132 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 54 Average Difference: -0.214 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 51 Average Difference: -0.029 +/- 0.478 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.525 -0.134 RESID 2 (A): CA 52.919 52.919 51.898 1.021 RESID 2 (A): CB 19.616 19.616 17.240 2.376 RESID 3 (M): HA 4.488 4.488 4.426 0.062 RESID 3 (M): CA 55.738 55.738 57.122 -1.384 RESID 4 (E): N 121.531 121.531 121.438 0.093 RESID 4 (E): HA 4.365 4.365 4.456 -0.091 RESID 4 (E): CA 56.625 56.625 55.211 1.414 RESID 4 (E): CB 30.398 30.398 29.475 0.923 RESID 4 (E): H 8.288 8.288 8.270 0.018 RESID 5 (M): N 121.777 121.777 123.007 -1.230 RESID 5 (M): HA 4.877 4.877 4.985 -0.108 RESID 5 (M): CA 53.509 53.509 53.458 0.051 RESID 5 (M): CB 33.467 33.467 31.926 1.541 RESID 5 (M): H 8.139 8.139 8.124 0.015 RESID 6 (P): HA 4.335 4.335 4.430 -0.095 RESID 6 (P): CA 63.752 63.752 63.120 0.632 RESID 6 (P): CB 31.890 31.890 31.892 -0.002 RESID 7 (T): N 117.518 117.518 118.325 -0.807 RESID 7 (T): HA 4.882 4.882 4.781 0.101 RESID 7 (T): CA 61.507 61.507 61.656 -0.149 RESID 7 (T): CB 71.440 71.440 70.400 1.040 RESID 7 (T): H 7.598 7.598 7.906 -0.308 RESID 8 (F): N 123.123 123.123 125.935 -2.812 RESID 8 (F): HA 4.688 4.688 4.782 -0.094 RESID 8 (F): CA 56.645 56.645 56.725 -0.080 RESID 8 (F): CB 42.383 42.383 42.736 -0.353 RESID 8 (F): H 8.939 8.939 9.211 -0.272 RESID 9 (Y): N 122.356 122.356 125.039 -2.683 RESID 9 (Y): HA 5.334 5.334 5.334 0.000 RESID 9 (Y): CA 56.921 56.921 56.796 0.125 RESID 9 (Y): CB 40.008 40.008 40.558 -0.550 RESID 9 (Y): H 8.503 8.503 8.495 0.008 RESID 10 (L): N 124.441 124.441 124.183 0.258 RESID 10 (L): HA 4.687 4.687 4.993 -0.306 RESID 10 (L): CA 53.736 53.736 52.791 0.945 RESID 10 (L): CB 46.193 46.193 46.080 0.113 RESID 10 (L): H 8.716 8.716 8.527 0.189 RESID 11 (A): N 123.556 123.556 122.822 0.734 RESID 11 (A): HA 4.906 4.906 5.266 -0.360 RESID 11 (A): CA 51.631 51.631 50.945 0.686 RESID 11 (A): CB 20.073 20.073 20.577 -0.504 RESID 11 (A): H 8.104 8.104 8.202 -0.098 RESID 12 (L): N 121.796 121.796 123.895 -2.099 RESID 12 (L): HA 4.502 4.502 4.341 0.161 RESID 12 (L): CA 53.050 53.050 53.259 -0.209 RESID 12 (L): CB 43.624 43.624 45.501 -1.877 RESID 12 (L): H 8.004 8.004 8.725 -0.721 RESID 13 (H): N 118.912 118.912 120.998 -2.086 RESID 13 (H): HA 4.758 4.758 4.956 -0.198 RESID 13 (H): CA 56.865 56.865 56.666 0.199 RESID 13 (H): CB 29.731 29.731 30.461 -0.730 RESID 13 (H): H 8.659 8.659 8.736 -0.077 RESID 14 (G): N 111.509 111.509 112.488 -0.979 RESID 14 (G): CA 46.332 46.332 46.584 -0.252 RESID 14 (G): H 8.880 8.880 8.514 0.366 RESID 15 (G): N 111.541 111.541 113.824 -2.283 RESID 15 (G): CA 46.391 46.391 44.742 1.649 RESID 15 (G): H 9.276 9.276 8.587 0.689 RESID 16 (Q): N 118.322 118.322 120.647 -2.325 RESID 16 (Q): HA 4.499 4.499 4.509 -0.010 RESID 16 (Q): CA 54.139 54.139 55.134 -0.995 RESID 16 (Q): CB 30.522 30.522 30.128 0.394 RESID 16 (Q): H 7.376 7.376 7.959 -0.583 RESID 17 (T): N 117.250 117.250 120.798 -3.548 RESID 17 (T): HA 4.662 4.662 4.570 0.092 RESID 17 (T): CA 63.671 63.671 61.961 1.710 RESID 17 (T): CB 68.939 68.939 69.457 -0.518 RESID 17 (T): H 8.379 8.379 8.553 -0.174 RESID 18 (Y): N 127.800 127.800 123.118 4.682 RESID 18 (Y): HA 4.737 4.737 4.969 -0.232 RESID 18 (Y): CA 57.312 57.312 56.983 0.329 RESID 18 (Y): CB 41.411 41.411 42.953 -1.542 RESID 18 (Y): H 9.556 9.556 8.674 0.882 RESID 19 (H): N 121.884 121.884 121.643 0.241 RESID 19 (H): HA 5.579 5.579 4.753 0.826 RESID 19 (H): CA 54.290 54.290 55.221 -0.931 RESID 19 (H): CB 31.704 31.704 31.321 0.383 RESID 19 (H): H 9.676 9.676 9.350 0.326 RESID 20 (L): N 127.685 127.685 128.146 -0.461 RESID 20 (L): HA 5.434 5.434 5.266 0.168 RESID 20 (L): CA 54.056 54.056 54.028 0.028 RESID 20 (L): CB 45.997 45.997 43.834 2.163 RESID 20 (L): H 9.590 9.590 8.656 0.934 RESID 21 (I): N 125.555 125.555 129.244 -3.689 RESID 21 (I): HA 4.642 4.642 4.430 0.212 RESID 21 (I): CA 61.529 61.529 60.644 0.885 RESID 21 (I): CB 42.522 42.522 41.429 1.093 RESID 21 (I): H 8.791 8.791 9.017 -0.226 RESID 22 (V): N 128.302 128.302 128.039 0.263 RESID 22 (V): HA 5.014 5.014 5.256 -0.242 RESID 22 (V): CA 59.804 59.804 59.720 0.084 RESID 22 (V): CB 33.977 33.977 34.296 -0.319 RESID 22 (V): H 9.741 9.741 8.329 1.412 RESID 23 (D): N 126.317 126.317 127.288 -0.971 RESID 23 (D): HA 4.958 4.958 5.059 -0.101 RESID 23 (D): CA 52.823 52.823 52.861 -0.038 RESID 23 (D): CB 44.752 44.752 44.675 0.077 RESID 23 (D): H 8.595 8.595 8.956 -0.361 RESID 24 (T): N 111.217 111.217 110.444 0.773 RESID 24 (T): HA 5.053 5.053 5.260 -0.207 RESID 24 (T): CA 60.370 60.370 60.057 0.313 RESID 24 (T): CB 71.606 71.606 71.701 -0.095 RESID 24 (T): H 8.769 8.769 8.265 0.504 RESID 25 (D): N 122.678 122.678 123.531 -0.853 RESID 25 (D): HA 4.815 4.815 4.701 0.114 RESID 25 (D): CA 52.701 52.701 53.172 -0.471 RESID 25 (D): CB 41.548 41.548 41.942 -0.394 RESID 25 (D): H 8.351 8.351 8.716 -0.365 RESID 26 (S): HA 4.273 4.273 4.336 -0.063 RESID 26 (S): CA 61.172 61.172 60.113 1.059 RESID 26 (S): CB 63.171 63.171 63.168 0.003 RESID 27 (L): N 121.798 121.798 120.002 1.796 RESID 27 (L): HA 4.530 4.530 4.336 0.194 RESID 27 (L): CA 54.639 54.639 55.301 -0.662 RESID 27 (L): CB 42.333 42.333 42.566 -0.233 RESID 27 (L): H 8.031 8.031 8.403 -0.372 RESID 28 (G): N 107.680 107.680 104.624 3.056 RESID 28 (G): CA 45.241 45.241 44.489 0.752 RESID 28 (G): H 8.053 8.053 7.739 0.314 RESID 29 (N): N 121.531 121.531 120.856 0.675 RESID 29 (N): HA 5.084 5.084 5.220 -0.136 RESID 29 (N): CA 51.422 51.422 51.261 0.161 RESID 29 (N): CB 38.385 38.385 39.974 -1.589 RESID 29 (N): H 8.761 8.761 9.120 -0.359 RESID 30 (P): HA 5.220 5.220 5.274 -0.054 RESID 30 (P): CA 62.660 62.660 62.390 0.270 RESID 30 (P): CB 32.898 32.898 33.027 -0.129 RESID 31 (S): N 116.249 116.249 116.983 -0.734 RESID 31 (S): HA 4.675 4.675 4.921 -0.246 RESID 31 (S): CA 57.027 57.027 57.337 -0.310 RESID 31 (S): CB 65.495 65.495 64.730 0.765 RESID 31 (S): H 8.859 8.859 9.062 -0.203 RESID 32 (L): N 123.992 123.992 126.275 -2.283 RESID 32 (L): HA 4.910 4.910 5.047 -0.137 RESID 32 (L): CA 54.226 54.226 53.738 0.488 RESID 32 (L): CB 44.693 44.693 45.053 -0.360 RESID 32 (L): H 7.566 7.566 8.632 -1.066 RESID 33 (S): N 120.489 120.489 123.685 -3.196 RESID 33 (S): HA 4.750 4.750 4.837 -0.087 RESID 33 (S): CA 57.236 57.236 57.011 0.225 RESID 33 (S): CB 65.138 65.138 64.361 0.777 RESID 33 (S): H 8.723 8.723 9.226 -0.503 RESID 34 (V): N 124.737 124.737 127.073 -2.336 RESID 34 (V): HA 5.290 5.290 5.475 -0.185 RESID 34 (V): CA 61.163 61.163 60.764 0.399 RESID 34 (V): CB 33.901 33.901 34.299 -0.398 RESID 34 (V): H 8.296 8.296 8.607 -0.311 RESID 35 (I): N 125.451 125.451 126.617 -1.166 RESID 35 (I): HA 5.040 5.040 4.811 0.229 RESID 35 (I): CA 57.790 57.790 57.794 -0.004 RESID 35 (I): CB 42.244 42.244 41.242 1.002 RESID 35 (I): H 8.920 8.920 8.875 0.045 RESID 36 (P): HA 4.117 4.117 4.180 -0.063 RESID 36 (P): CA 63.249 63.249 62.723 0.526 RESID 36 (P): CB 32.044 32.044 31.579 0.465 RESID 37 (S): N 116.872 116.872 119.213 -2.341 RESID 37 (S): HA 3.672 3.672 4.154 -0.482 RESID 37 (S): CA 60.172 60.172 60.532 -0.360 RESID 37 (S): CB 63.252 63.252 63.485 -0.233 RESID 37 (S): H 7.847 7.847 8.767 -0.920 RESID 38 (N): N 117.181 117.181 119.479 -2.298 RESID 38 (N): HA 5.087 5.087 5.169 -0.082 RESID 38 (N): CA 50.363 50.363 51.113 -0.750 RESID 38 (N): CB 39.385 39.385 39.200 0.184 RESID 38 (N): H 7.951 7.951 7.638 0.313 RESID 39 (P): HA 4.227 4.227 4.201 0.026 RESID 39 (P): CA 64.374 64.374 64.675 -0.301 RESID 39 (P): CB 32.088 32.088 31.862 0.226 RESID 40 (Y): N 118.056 118.056 116.481 1.575 RESID 40 (Y): HA 4.509 4.509 4.369 0.140 RESID 40 (Y): CA 58.814 58.814 60.400 -1.585 RESID 40 (Y): CB 37.907 37.907 37.336 0.571 RESID 40 (Y): H 7.818 7.818 7.860 -0.042 RESID 41 (Q): N 118.923 118.923 119.299 -0.376 RESID 41 (Q): HA 4.085 4.085 4.023 0.062 RESID 41 (Q): CA 56.997 56.997 59.017 -2.020 RESID 41 (Q): CB 29.359 29.359 27.752 1.607 RESID 41 (Q): H 7.537 7.537 7.780 -0.243 RESID 42 (E): N 121.556 121.556 116.326 5.230 RESID 42 (E): HA 3.983 3.983 4.232 -0.249 RESID 42 (E): CA 58.700 58.700 58.453 0.247 RESID 42 (E): CB 29.600 29.600 29.006 0.594 RESID 42 (E): H 8.294 8.294 7.905 0.389 RESID 43 (Q): N 117.353 117.353 118.650 -1.297 RESID 43 (Q): HA 4.266 4.266 4.333 -0.067 RESID 43 (Q): CA 56.668 56.668 57.345 -0.677 RESID 43 (Q): CB 29.038 29.038 29.446 -0.408 RESID 43 (Q): H 7.898 7.898 7.406 0.492 RESID 44 (L): N 120.635 120.635 122.565 -1.930 RESID 44 (L): HA 4.365 4.365 4.427 -0.062 RESID 44 (L): CA 54.935 54.935 53.604 1.331 RESID 44 (L): CB 42.453 42.453 40.529 1.924 RESID 44 (L): H 7.613 7.613 8.139 -0.526 RESID 45 (S): N 114.883 114.883 116.576 -1.693 RESID 45 (S): HA 4.273 4.273 4.249 0.024 RESID 45 (S): CA 59.272 59.272 58.633 0.639 RESID 45 (S): CB 63.636 63.636 62.292 1.344 RESID 45 (S): H 7.696 7.696 7.658 0.038 RESID 46 (D): N 122.467 122.467 125.316 -2.849 RESID 46 (D): HA 4.762 4.762 4.736 0.026 RESID 46 (D): CA 53.897 53.897 54.748 -0.851 RESID 46 (D): CB 41.083 41.083 41.718 -0.635 RESID 46 (D): H 8.352 8.352 8.263 0.089 RESID 47 (T): N 113.208 113.208 112.636 0.572 RESID 47 (T): HA 4.708 4.708 4.705 0.003 RESID 47 (T): CA 59.767 59.767 58.596 1.171 RESID 47 (T): CB 69.342 69.342 70.344 -1.002 RESID 47 (T): H 7.696 7.696 7.442 0.254 RESID 48 (P): HA 4.459 4.459 4.634 -0.175 RESID 48 (P): CA 63.397 63.397 62.524 0.873 RESID 48 (P): CB 32.484 32.484 32.660 -0.176 RESID 49 (L): N 121.960 121.960 122.752 -0.792 RESID 49 (L): HA 4.346 4.346 4.550 -0.204 RESID 49 (L): CA 54.134 54.134 54.197 -0.063 RESID 49 (L): CB 43.308 43.308 42.760 0.548 RESID 49 (L): H 8.114 8.114 8.473 -0.359 RESID 50 (I): N 126.325 126.325 126.097 0.228 RESID 50 (I): HA 4.485 4.485 4.493 -0.008 RESID 50 (I): CA 58.184 58.184 58.408 -0.224 RESID 50 (I): CB 40.050 40.050 39.199 0.851 RESID 50 (I): H 9.351 9.351 8.985 0.366 RESID 51 (P): HA 4.940 4.940 4.824 0.116 RESID 51 (P): CA 61.995 61.995 62.149 -0.154 RESID 51 (P): CB 32.280 32.280 32.172 0.108 RESID 52 (L): N 121.794 121.794 126.592 -4.798 RESID 52 (L): HA 5.265 5.265 4.535 0.730 RESID 52 (L): CA 54.361 54.361 54.550 -0.189 RESID 52 (L): CB 46.108 46.108 45.477 0.631 RESID 52 (L): H 8.875 8.875 8.946 -0.071 RESID 53 (T): N 118.726 118.726 120.113 -1.387 RESID 53 (T): HA 4.922 4.922 4.867 0.055 RESID 53 (T): CA 62.427 62.427 61.928 0.499 RESID 53 (T): CB 70.731 70.731 69.306 1.425 RESID 53 (T): H 8.827 8.827 8.383 0.444 RESID 54 (I): N 125.500 125.500 127.979 -2.479 RESID 54 (I): HA 4.962 4.962 4.432 0.530 RESID 54 (I): CA 60.527 60.527 60.448 0.079 RESID 54 (I): CB 40.830 40.830 40.098 0.732 RESID 54 (I): H 9.116 9.116 9.043 0.073 RESID 55 (F): N 126.244 126.244 126.432 -0.188 RESID 55 (F): HA 5.386 5.386 5.296 0.090 RESID 55 (F): CA 55.759 55.759 56.764 -1.005 RESID 55 (F): CB 41.193 41.193 40.822 0.371 RESID 55 (F): H 9.348 9.348 8.859 0.489 RESID 56 (V): N 123.920 123.920 126.144 -2.224 RESID 56 (V): HA 4.614 4.614 4.241 0.373 RESID 56 (V): CA 62.066 62.066 62.664 -0.598 RESID 56 (V): CB 32.730 32.730 32.824 -0.094 RESID 56 (V): H 8.424 8.424 8.371 0.053 RESID 57 (G): N 113.280 113.280 113.336 -0.056 RESID 57 (G): CA 44.513 44.513 44.607 -0.094 RESID 57 (G): H 8.483 8.483 8.112 0.371 RESID 58 (E): N 118.539 118.539 118.419 0.120 RESID 58 (E): HA 4.412 4.412 4.341 0.071 RESID 58 (E): CA 56.298 56.298 55.843 0.455 RESID 58 (E): CB 31.404 31.404 30.314 1.090 RESID 58 (E): H 8.283 8.283 8.405 -0.122 RESID 59 (N): N 120.870 120.870 119.919 0.951 RESID 59 (N): HA 4.852 4.852 4.924 -0.072 RESID 59 (N): CA 53.120 53.120 53.347 -0.227 RESID 59 (N): CB 39.150 39.150 39.200 -0.050 RESID 59 (N): H 8.530 8.530 8.044 0.486 RESID 60 (T): N 114.187 114.187 120.372 -6.185 RESID 60 (T): HA 4.358 4.358 4.555 -0.197 RESID 60 (T): CA 62.086 62.086 62.379 -0.293 RESID 60 (T): CB 69.713 69.713 69.422 0.291 RESID 60 (T): H 8.161 8.161 8.592 -0.431 RESID 61 (G): N 111.003 111.003 116.424 -5.421 RESID 61 (G): CA 45.690 45.690 44.980 0.710 RESID 61 (G): H 8.280 8.280 8.757 -0.477 N HA C CA CB H RESID 3 (M): ----- 0.062 ----- -1.384 ----- ----- RESID 4 (E): 0.093 -0.091 ----- 1.414 0.923 0.018 RESID 5 (M): -1.230 -0.108 ----- 0.051 1.541 0.015 RESID 6 (P): ----- -0.095 ----- 0.632 -0.002 ----- RESID 7 (T): -0.807 0.101 ----- -0.149 1.040 -0.308 RESID 8 (F): -2.812 -0.094 ----- -0.080 -0.353 -0.272 RESID 9 (Y): -2.683 0.000 ----- 0.125 -0.550 0.008 RESID 10 (L): 0.258 -0.306 ----- 0.945 0.113 0.189 RESID 11 (A): 0.734 -0.360 ----- 0.686 -0.504 -0.098 RESID 12 (L): -2.099 0.161 ----- -0.209 -1.877 -0.721 RESID 13 (H): -2.086 -0.198 ----- 0.199 -0.730 -0.077 RESID 14 (G): -0.979 ----- ----- -0.252 ----- 0.366 RESID 15 (G): -2.283 ----- ----- 1.649 ----- 0.689 RESID 16 (Q): -2.325 -0.010 ----- -0.995 0.394 -0.583 RESID 17 (T): -3.548 0.092 ----- 1.710 -0.518 -0.174 RESID 18 (Y): 4.682 -0.232 ----- 0.329 -1.542 0.882 RESID 19 (H): 0.241 0.826 ----- -0.931 0.383 0.326 RESID 20 (L): -0.461 0.168 ----- 0.028 2.163 0.934 RESID 21 (I): -3.689 0.212 ----- 0.885 1.093 -0.226 RESID 22 (V): 0.263 -0.242 ----- 0.084 -0.319 1.412 RESID 23 (D): -0.971 -0.101 ----- -0.038 0.077 -0.361 RESID 24 (T): 0.773 -0.207 ----- 0.313 -0.095 0.504 RESID 25 (D): -0.853 0.114 ----- -0.471 -0.394 -0.365 RESID 26 (S): ----- -0.063 ----- 1.059 0.003 ----- RESID 27 (L): 1.796 0.194 ----- -0.662 -0.233 -0.372 RESID 28 (G): 3.056 ----- ----- 0.752 ----- 0.314 RESID 29 (N): 0.675 -0.136 ----- 0.161 -1.589 -0.359 RESID 30 (P): ----- -0.054 ----- 0.270 -0.129 ----- RESID 31 (S): -0.734 -0.246 ----- -0.310 0.765 -0.203 RESID 32 (L): -2.283 -0.137 ----- 0.488 -0.360 -1.066 RESID 33 (S): -3.196 -0.087 ----- 0.225 0.777 -0.503 RESID 34 (V): -2.336 -0.185 ----- 0.399 -0.398 -0.311 RESID 35 (I): -1.166 0.229 ----- -0.004 1.002 0.045 RESID 36 (P): ----- -0.063 ----- 0.526 0.465 ----- RESID 37 (S): -2.341 -0.482 ----- -0.360 -0.233 -0.920 RESID 38 (N): -2.298 -0.082 ----- -0.750 0.184 0.313 RESID 39 (P): ----- 0.026 ----- -0.301 0.226 ----- RESID 40 (Y): 1.575 0.140 ----- -1.585 0.571 -0.042 RESID 41 (Q): -0.376 0.062 ----- -2.020 1.607 -0.243 RESID 42 (E): 5.230 -0.249 ----- 0.247 0.594 0.389 RESID 43 (Q): -1.297 -0.067 ----- -0.677 -0.408 0.492 RESID 44 (L): -1.930 -0.062 ----- 1.331 1.924 -0.526 RESID 45 (S): -1.693 0.024 ----- 0.639 1.344 0.038 RESID 46 (D): -2.849 0.026 ----- -0.851 -0.635 0.089 RESID 47 (T): 0.572 0.003 ----- 1.171 -1.002 0.254 RESID 48 (P): ----- -0.175 ----- 0.873 -0.176 ----- RESID 49 (L): -0.792 -0.204 ----- -0.063 0.548 -0.359 RESID 50 (I): 0.228 -0.008 ----- -0.224 0.851 0.366 RESID 51 (P): ----- 0.116 ----- -0.154 0.108 ----- RESID 52 (L): -4.798 0.730 ----- -0.189 0.631 -0.071 RESID 53 (T): -1.387 0.055 ----- 0.499 1.425 0.444 RESID 54 (I): -2.479 0.530 ----- 0.079 0.732 0.073 RESID 55 (F): -0.188 0.090 ----- -1.005 0.371 0.489 RESID 56 (V): -2.224 0.373 ----- -0.598 -0.094 0.053 RESID 57 (G): -0.056 ----- ----- -0.094 ----- 0.371 RESID 58 (E): 0.120 0.071 ----- 0.455 1.090 -0.122 RESID 59 (N): 0.951 -0.072 ----- -0.227 -0.050 0.486 RESID 60 (T): -6.185 -0.197 ----- -0.293 0.291 -0.431 RESID 61 (G): -5.421 ----- ----- 0.710 ----- -0.477 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 51 Average Difference: 1.012 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 65 Average Difference: -0.032 +/- 0.273 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: 0.755 ppm Count: 60 Average Difference: -0.085 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 54 Average Difference: -0.249 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 51 Average Difference: -0.007 +/- 0.473 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.533 -0.142 RESID 2 (A): CA 52.919 52.919 52.959 -0.040 RESID 2 (A): CB 19.616 19.616 18.894 0.722 RESID 3 (M): HA 4.488 4.488 4.667 -0.179 RESID 3 (M): CA 55.738 55.738 54.923 0.815 RESID 4 (E): N 121.531 121.531 123.024 -1.493 RESID 4 (E): HA 4.365 4.365 4.514 -0.149 RESID 4 (E): CA 56.625 56.625 56.251 0.374 RESID 4 (E): CB 30.398 30.398 28.853 1.545 RESID 4 (E): H 8.288 8.288 8.494 -0.206 RESID 5 (M): N 121.777 121.777 123.528 -1.751 RESID 5 (M): HA 4.877 4.877 4.949 -0.072 RESID 5 (M): CA 53.509 53.509 53.668 -0.159 RESID 5 (M): CB 33.467 33.467 31.974 1.492 RESID 5 (M): H 8.139 8.139 8.118 0.021 RESID 6 (P): HA 4.335 4.335 4.416 -0.081 RESID 6 (P): CA 63.752 63.752 63.131 0.621 RESID 6 (P): CB 31.890 31.890 32.221 -0.331 RESID 7 (T): N 117.518 117.518 117.679 -0.161 RESID 7 (T): HA 4.882 4.882 4.819 0.063 RESID 7 (T): CA 61.507 61.507 61.304 0.203 RESID 7 (T): CB 71.440 71.440 70.940 0.500 RESID 7 (T): H 7.598 7.598 7.829 -0.231 RESID 8 (F): N 123.123 123.123 124.384 -1.261 RESID 8 (F): HA 4.688 4.688 4.766 -0.078 RESID 8 (F): CA 56.645 56.645 56.691 -0.046 RESID 8 (F): CB 42.383 42.383 42.889 -0.506 RESID 8 (F): H 8.939 8.939 9.106 -0.167 RESID 9 (Y): N 122.356 122.356 123.817 -1.461 RESID 9 (Y): HA 5.334 5.334 5.403 -0.069 RESID 9 (Y): CA 56.921 56.921 56.699 0.222 RESID 9 (Y): CB 40.008 40.008 40.661 -0.653 RESID 9 (Y): H 8.503 8.503 8.422 0.081 RESID 10 (L): N 124.441 124.441 124.059 0.382 RESID 10 (L): HA 4.687 4.687 5.063 -0.376 RESID 10 (L): CA 53.736 53.736 52.998 0.738 RESID 10 (L): CB 46.193 46.193 46.124 0.069 RESID 10 (L): H 8.716 8.716 8.718 -0.002 RESID 11 (A): N 123.556 123.556 122.868 0.688 RESID 11 (A): HA 4.906 4.906 5.438 -0.532 RESID 11 (A): CA 51.631 51.631 50.939 0.692 RESID 11 (A): CB 20.073 20.073 20.553 -0.480 RESID 11 (A): H 8.104 8.104 8.235 -0.131 RESID 12 (L): N 121.796 121.796 124.117 -2.321 RESID 12 (L): HA 4.502 4.502 4.385 0.117 RESID 12 (L): CA 53.050 53.050 53.360 -0.310 RESID 12 (L): CB 43.624 43.624 45.487 -1.863 RESID 12 (L): H 8.004 8.004 8.682 -0.678 RESID 13 (H): N 118.912 118.912 121.047 -2.135 RESID 13 (H): HA 4.758 4.758 4.893 -0.135 RESID 13 (H): CA 56.865 56.865 56.557 0.308 RESID 13 (H): CB 29.731 29.731 30.554 -0.823 RESID 13 (H): H 8.659 8.659 8.939 -0.280 RESID 14 (G): N 111.509 111.509 112.345 -0.836 RESID 14 (G): CA 46.332 46.332 46.554 -0.222 RESID 14 (G): H 8.880 8.880 8.482 0.398 RESID 15 (G): N 111.541 111.541 114.140 -2.599 RESID 15 (G): CA 46.391 46.391 44.715 1.676 RESID 15 (G): H 9.276 9.276 8.524 0.752 RESID 16 (Q): N 118.322 118.322 120.548 -2.226 RESID 16 (Q): HA 4.499 4.499 4.542 -0.043 RESID 16 (Q): CA 54.139 54.139 54.491 -0.352 RESID 16 (Q): CB 30.522 30.522 29.923 0.599 RESID 16 (Q): H 7.376 7.376 7.974 -0.598 RESID 17 (T): N 117.250 117.250 118.313 -1.063 RESID 17 (T): HA 4.662 4.662 4.489 0.173 RESID 17 (T): CA 63.671 63.671 62.420 1.251 RESID 17 (T): CB 68.939 68.939 69.544 -0.605 RESID 17 (T): H 8.379 8.379 8.316 0.063 RESID 18 (Y): N 127.800 127.800 123.293 4.507 RESID 18 (Y): HA 4.737 4.737 4.980 -0.243 RESID 18 (Y): CA 57.312 57.312 57.038 0.273 RESID 18 (Y): CB 41.411 41.411 42.977 -1.566 RESID 18 (Y): H 9.556 9.556 8.612 0.944 RESID 19 (H): N 121.884 121.884 121.764 0.120 RESID 19 (H): HA 5.579 5.579 4.801 0.778 RESID 19 (H): CA 54.290 54.290 55.533 -1.243 RESID 19 (H): CB 31.704 31.704 31.449 0.255 RESID 19 (H): H 9.676 9.676 9.381 0.295 RESID 20 (L): N 127.685 127.685 128.194 -0.509 RESID 20 (L): HA 5.434 5.434 5.163 0.271 RESID 20 (L): CA 54.056 54.056 54.110 -0.054 RESID 20 (L): CB 45.997 45.997 43.723 2.274 RESID 20 (L): H 9.590 9.590 8.661 0.929 RESID 21 (I): N 125.555 125.555 129.221 -3.666 RESID 21 (I): HA 4.642 4.642 4.448 0.194 RESID 21 (I): CA 61.529 61.529 60.636 0.892 RESID 21 (I): CB 42.522 42.522 41.391 1.131 RESID 21 (I): H 8.791 8.791 8.976 -0.185 RESID 22 (V): N 128.302 128.302 128.039 0.263 RESID 22 (V): HA 5.014 5.014 5.235 -0.221 RESID 22 (V): CA 59.804 59.804 59.564 0.240 RESID 22 (V): CB 33.977 33.977 34.291 -0.314 RESID 22 (V): H 9.741 9.741 8.412 1.329 RESID 23 (D): N 126.317 126.317 127.805 -1.488 RESID 23 (D): HA 4.958 4.958 5.052 -0.094 RESID 23 (D): CA 52.823 52.823 53.157 -0.334 RESID 23 (D): CB 44.752 44.752 44.038 0.713 RESID 23 (D): H 8.595 8.595 8.870 -0.275 RESID 24 (T): N 111.217 111.217 112.085 -0.868 RESID 24 (T): HA 5.053 5.053 4.917 0.136 RESID 24 (T): CA 60.370 60.370 60.768 -0.398 RESID 24 (T): CB 71.606 71.606 71.571 0.035 RESID 24 (T): H 8.769 8.769 8.228 0.541 RESID 25 (D): N 122.678 122.678 123.810 -1.132 RESID 25 (D): HA 4.815 4.815 4.699 0.116 RESID 25 (D): CA 52.701 52.701 53.589 -0.888 RESID 25 (D): CB 41.548 41.548 43.093 -1.545 RESID 25 (D): H 8.351 8.351 8.917 -0.566 RESID 26 (S): HA 4.273 4.273 4.279 -0.006 RESID 26 (S): CA 61.172 61.172 60.784 0.388 RESID 26 (S): CB 63.171 63.171 62.871 0.300 RESID 27 (L): N 121.798 121.798 120.231 1.567 RESID 27 (L): HA 4.530 4.530 4.324 0.206 RESID 27 (L): CA 54.639 54.639 55.274 -0.635 RESID 27 (L): CB 42.333 42.333 42.073 0.260 RESID 27 (L): H 8.031 8.031 8.719 -0.688 RESID 28 (G): N 107.680 107.680 105.641 2.039 RESID 28 (G): CA 45.241 45.241 44.804 0.437 RESID 28 (G): H 8.053 8.053 8.115 -0.062 RESID 29 (N): N 121.531 121.531 120.358 1.173 RESID 29 (N): HA 5.084 5.084 5.018 0.066 RESID 29 (N): CA 51.422 51.422 51.352 0.070 RESID 29 (N): CB 38.385 38.385 39.083 -0.698 RESID 29 (N): H 8.761 8.761 8.365 0.396 RESID 30 (P): HA 5.220 5.220 5.265 -0.045 RESID 30 (P): CA 62.660 62.660 62.319 0.341 RESID 30 (P): CB 32.898 32.898 33.143 -0.245 RESID 31 (S): N 116.249 116.249 116.167 0.082 RESID 31 (S): HA 4.675 4.675 4.923 -0.248 RESID 31 (S): CA 57.027 57.027 57.592 -0.565 RESID 31 (S): CB 65.495 65.495 64.828 0.668 RESID 31 (S): H 8.859 8.859 8.987 -0.128 RESID 32 (L): N 123.992 123.992 126.398 -2.406 RESID 32 (L): HA 4.910 4.910 5.035 -0.125 RESID 32 (L): CA 54.226 54.226 53.764 0.462 RESID 32 (L): CB 44.693 44.693 45.092 -0.399 RESID 32 (L): H 7.566 7.566 8.594 -1.028 RESID 33 (S): N 120.489 120.489 124.356 -3.867 RESID 33 (S): HA 4.750 4.750 4.834 -0.084 RESID 33 (S): CA 57.236 57.236 57.303 -0.067 RESID 33 (S): CB 65.138 65.138 64.735 0.403 RESID 33 (S): H 8.723 8.723 9.143 -0.420 RESID 34 (V): N 124.737 124.737 126.986 -2.249 RESID 34 (V): HA 5.290 5.290 5.441 -0.151 RESID 34 (V): CA 61.163 61.163 61.120 0.043 RESID 34 (V): CB 33.901 33.901 34.495 -0.594 RESID 34 (V): H 8.296 8.296 8.631 -0.335 RESID 35 (I): N 125.451 125.451 127.077 -1.626 RESID 35 (I): HA 5.040 5.040 4.801 0.239 RESID 35 (I): CA 57.790 57.790 57.873 -0.083 RESID 35 (I): CB 42.244 42.244 41.339 0.905 RESID 35 (I): H 8.920 8.920 8.947 -0.027 RESID 36 (P): HA 4.117 4.117 4.285 -0.168 RESID 36 (P): CA 63.249 63.249 62.579 0.670 RESID 36 (P): CB 32.044 32.044 31.653 0.391 RESID 37 (S): N 116.872 116.872 118.534 -1.662 RESID 37 (S): HA 3.672 3.672 4.241 -0.569 RESID 37 (S): CA 60.172 60.172 60.674 -0.502 RESID 37 (S): CB 63.252 63.252 63.635 -0.383 RESID 37 (S): H 7.847 7.847 8.618 -0.771 RESID 38 (N): N 117.181 117.181 118.643 -1.462 RESID 38 (N): HA 5.087 5.087 5.145 -0.058 RESID 38 (N): CA 50.363 50.363 50.423 -0.060 RESID 38 (N): CB 39.385 39.385 40.053 -0.668 RESID 38 (N): H 7.951 7.951 7.809 0.142 RESID 39 (P): HA 4.227 4.227 4.324 -0.097 RESID 39 (P): CA 64.374 64.374 64.192 0.182 RESID 39 (P): CB 32.088 32.088 31.936 0.152 RESID 40 (Y): N 118.056 118.056 118.960 -0.904 RESID 40 (Y): HA 4.509 4.509 4.297 0.212 RESID 40 (Y): CA 58.814 58.814 61.565 -2.751 RESID 40 (Y): CB 37.907 37.907 37.442 0.465 RESID 40 (Y): H 7.818 7.818 8.252 -0.434 RESID 41 (Q): N 118.923 118.923 118.481 0.442 RESID 41 (Q): HA 4.085 4.085 4.052 0.033 RESID 41 (Q): CA 56.997 56.997 58.690 -1.693 RESID 41 (Q): CB 29.359 29.359 28.672 0.687 RESID 41 (Q): H 7.537 7.537 8.104 -0.567 RESID 42 (E): N 121.556 121.556 118.955 2.601 RESID 42 (E): HA 3.983 3.983 4.069 -0.086 RESID 42 (E): CA 58.700 58.700 59.243 -0.543 RESID 42 (E): CB 29.600 29.600 29.147 0.453 RESID 42 (E): H 8.294 8.294 7.602 0.692 RESID 43 (Q): N 117.353 117.353 120.223 -2.870 RESID 43 (Q): HA 4.266 4.266 4.249 0.017 RESID 43 (Q): CA 56.668 56.668 57.733 -1.065 RESID 43 (Q): CB 29.038 29.038 29.238 -0.200 RESID 43 (Q): H 7.898 7.898 7.634 0.264 RESID 44 (L): N 120.635 120.635 120.792 -0.157 RESID 44 (L): HA 4.365 4.365 4.498 -0.133 RESID 44 (L): CA 54.935 54.935 53.809 1.126 RESID 44 (L): CB 42.453 42.453 40.448 2.005 RESID 44 (L): H 7.613 7.613 8.170 -0.557 RESID 45 (S): N 114.883 114.883 117.670 -2.787 RESID 45 (S): HA 4.273 4.273 4.238 0.035 RESID 45 (S): CA 59.272 59.272 60.431 -1.159 RESID 45 (S): CB 63.636 63.636 63.520 0.116 RESID 45 (S): H 7.696 7.696 7.792 -0.096 RESID 46 (D): N 122.467 122.467 116.619 5.848 RESID 46 (D): HA 4.762 4.762 4.346 0.416 RESID 46 (D): CA 53.897 53.897 55.231 -1.334 RESID 46 (D): CB 41.083 41.083 39.508 1.575 RESID 46 (D): H 8.352 8.352 8.732 -0.380 RESID 47 (T): N 113.208 113.208 108.422 4.786 RESID 47 (T): HA 4.708 4.708 4.657 0.052 RESID 47 (T): CA 59.767 59.767 58.744 1.023 RESID 47 (T): CB 69.342 69.342 71.021 -1.679 RESID 47 (T): H 7.696 7.696 7.506 0.190 RESID 48 (P): HA 4.459 4.459 4.567 -0.108 RESID 48 (P): CA 63.397 63.397 62.733 0.664 RESID 48 (P): CB 32.484 32.484 32.429 0.055 RESID 49 (L): N 121.960 121.960 123.823 -1.863 RESID 49 (L): HA 4.346 4.346 4.567 -0.221 RESID 49 (L): CA 54.134 54.134 54.219 -0.085 RESID 49 (L): CB 43.308 43.308 42.742 0.566 RESID 49 (L): H 8.114 8.114 8.502 -0.388 RESID 50 (I): N 126.325 126.325 126.328 -0.003 RESID 50 (I): HA 4.485 4.485 4.461 0.024 RESID 50 (I): CA 58.184 58.184 58.629 -0.445 RESID 50 (I): CB 40.050 40.050 38.859 1.191 RESID 50 (I): H 9.351 9.351 8.976 0.375 RESID 51 (P): HA 4.940 4.940 4.868 0.072 RESID 51 (P): CA 61.995 61.995 62.462 -0.467 RESID 51 (P): CB 32.280 32.280 32.288 -0.007 RESID 52 (L): N 121.794 121.794 126.704 -4.910 RESID 52 (L): HA 5.265 5.265 4.535 0.730 RESID 52 (L): CA 54.361 54.361 54.709 -0.348 RESID 52 (L): CB 46.108 46.108 45.733 0.374 RESID 52 (L): H 8.875 8.875 9.063 -0.188 RESID 53 (T): N 118.726 118.726 119.889 -1.163 RESID 53 (T): HA 4.922 4.922 4.633 0.289 RESID 53 (T): CA 62.427 62.427 61.636 0.790 RESID 53 (T): CB 70.731 70.731 69.225 1.506 RESID 53 (T): H 8.827 8.827 8.284 0.543 RESID 54 (I): N 125.500 125.500 127.926 -2.426 RESID 54 (I): HA 4.962 4.962 4.397 0.565 RESID 54 (I): CA 60.527 60.527 60.431 0.096 RESID 54 (I): CB 40.830 40.830 39.993 0.837 RESID 54 (I): H 9.116 9.116 8.894 0.222 RESID 55 (F): N 126.244 126.244 126.436 -0.192 RESID 55 (F): HA 5.386 5.386 5.176 0.210 RESID 55 (F): CA 55.759 55.759 56.721 -0.962 RESID 55 (F): CB 41.193 41.193 41.016 0.177 RESID 55 (F): H 9.348 9.348 8.781 0.567 RESID 56 (V): N 123.920 123.920 124.335 -0.415 RESID 56 (V): HA 4.614 4.614 4.186 0.428 RESID 56 (V): CA 62.066 62.066 61.954 0.112 RESID 56 (V): CB 32.730 32.730 32.886 -0.156 RESID 56 (V): H 8.424 8.424 8.433 -0.009 RESID 57 (G): N 113.280 113.280 113.946 -0.666 RESID 57 (G): CA 44.513 44.513 44.937 -0.424 RESID 57 (G): H 8.483 8.483 8.443 0.040 RESID 58 (E): N 118.539 118.539 122.134 -3.595 RESID 58 (E): HA 4.412 4.412 4.137 0.275 RESID 58 (E): CA 56.298 56.298 57.993 -1.695 RESID 58 (E): CB 31.404 31.404 29.907 1.497 RESID 58 (E): H 8.283 8.283 8.613 -0.330 RESID 59 (N): N 120.870 120.870 117.722 3.148 RESID 59 (N): HA 4.852 4.852 4.744 0.108 RESID 59 (N): CA 53.120 53.120 53.675 -0.555 RESID 59 (N): CB 39.150 39.150 38.842 0.308 RESID 59 (N): H 8.530 8.530 7.883 0.647 RESID 60 (T): N 114.187 114.187 119.498 -5.311 RESID 60 (T): HA 4.358 4.358 4.425 -0.067 RESID 60 (T): CA 62.086 62.086 62.430 -0.344 RESID 60 (T): CB 69.713 69.713 69.509 0.204 RESID 60 (T): H 8.161 8.161 8.309 -0.148 RESID 61 (G): N 111.003 111.003 112.299 -1.296 RESID 61 (G): CA 45.690 45.690 44.926 0.764 RESID 61 (G): H 8.280 8.280 8.572 -0.292 N HA C CA CB H RESID 3 (M): ----- -0.179 ----- 0.815 ----- ----- RESID 4 (E): -1.493 -0.149 ----- 0.374 1.545 -0.206 RESID 5 (M): -1.751 -0.072 ----- -0.159 1.492 0.021 RESID 6 (P): ----- -0.081 ----- 0.621 -0.331 ----- RESID 7 (T): -0.161 0.063 ----- 0.203 0.500 -0.231 RESID 8 (F): -1.261 -0.078 ----- -0.046 -0.506 -0.167 RESID 9 (Y): -1.461 -0.069 ----- 0.222 -0.653 0.081 RESID 10 (L): 0.382 -0.376 ----- 0.738 0.069 -0.002 RESID 11 (A): 0.688 -0.532 ----- 0.692 -0.480 -0.131 RESID 12 (L): -2.321 0.117 ----- -0.310 -1.863 -0.678 RESID 13 (H): -2.135 -0.135 ----- 0.308 -0.823 -0.280 RESID 14 (G): -0.836 ----- ----- -0.222 ----- 0.398 RESID 15 (G): -2.599 ----- ----- 1.676 ----- 0.752 RESID 16 (Q): -2.226 -0.043 ----- -0.352 0.599 -0.598 RESID 17 (T): -1.063 0.173 ----- 1.251 -0.605 0.063 RESID 18 (Y): 4.507 -0.243 ----- 0.273 -1.566 0.944 RESID 19 (H): 0.120 0.778 ----- -1.243 0.255 0.295 RESID 20 (L): -0.509 0.271 ----- -0.054 2.274 0.929 RESID 21 (I): -3.666 0.194 ----- 0.892 1.131 -0.185 RESID 22 (V): 0.263 -0.221 ----- 0.240 -0.314 1.329 RESID 23 (D): -1.488 -0.094 ----- -0.334 0.713 -0.275 RESID 24 (T): -0.868 0.136 ----- -0.398 0.035 0.541 RESID 25 (D): -1.132 0.116 ----- -0.888 -1.545 -0.566 RESID 26 (S): ----- -0.006 ----- 0.388 0.300 ----- RESID 27 (L): 1.567 0.206 ----- -0.635 0.260 -0.688 RESID 28 (G): 2.039 ----- ----- 0.437 ----- -0.062 RESID 29 (N): 1.173 0.066 ----- 0.070 -0.698 0.396 RESID 30 (P): ----- -0.045 ----- 0.341 -0.245 ----- RESID 31 (S): 0.082 -0.248 ----- -0.565 0.668 -0.128 RESID 32 (L): -2.406 -0.125 ----- 0.462 -0.399 -1.028 RESID 33 (S): -3.867 -0.084 ----- -0.067 0.403 -0.420 RESID 34 (V): -2.249 -0.151 ----- 0.043 -0.594 -0.335 RESID 35 (I): -1.626 0.239 ----- -0.083 0.905 -0.027 RESID 36 (P): ----- -0.168 ----- 0.670 0.391 ----- RESID 37 (S): -1.662 -0.569 ----- -0.502 -0.383 -0.771 RESID 38 (N): -1.462 -0.058 ----- -0.060 -0.668 0.142 RESID 39 (P): ----- -0.097 ----- 0.182 0.152 ----- RESID 40 (Y): -0.904 0.212 ----- -2.751 0.465 -0.434 RESID 41 (Q): 0.442 0.033 ----- -1.693 0.687 -0.567 RESID 42 (E): 2.601 -0.086 ----- -0.543 0.453 0.692 RESID 43 (Q): -2.870 0.017 ----- -1.065 -0.200 0.264 RESID 44 (L): -0.157 -0.133 ----- 1.126 2.005 -0.557 RESID 45 (S): -2.787 0.035 ----- -1.159 0.116 -0.096 RESID 46 (D): 5.848 0.416 ----- -1.334 1.575 -0.380 RESID 47 (T): 4.786 0.052 ----- 1.023 -1.679 0.190 RESID 48 (P): ----- -0.108 ----- 0.664 0.055 ----- RESID 49 (L): -1.863 -0.221 ----- -0.085 0.566 -0.388 RESID 50 (I): -0.003 0.024 ----- -0.445 1.191 0.375 RESID 51 (P): ----- 0.072 ----- -0.467 -0.007 ----- RESID 52 (L): -4.910 0.730 ----- -0.348 0.374 -0.188 RESID 53 (T): -1.163 0.289 ----- 0.790 1.506 0.543 RESID 54 (I): -2.426 0.565 ----- 0.096 0.837 0.222 RESID 55 (F): -0.192 0.210 ----- -0.962 0.177 0.567 RESID 56 (V): -0.415 0.428 ----- 0.112 -0.156 -0.009 RESID 57 (G): -0.666 ----- ----- -0.424 ----- 0.040 RESID 58 (E): -3.595 0.275 ----- -1.695 1.497 -0.330 RESID 59 (N): 3.148 0.108 ----- -0.555 0.308 0.647 RESID 60 (T): -5.311 -0.067 ----- -0.344 0.204 -0.148 RESID 61 (G): -1.296 ----- ----- 0.764 ----- -0.292 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 51 Average Difference: 0.768 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 65 Average Difference: -0.053 +/- 0.282 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: 0.782 ppm Count: 60 Average Difference: 0.073 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 54 Average Difference: -0.198 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 51 Average Difference: 0.014 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.727 -0.336 RESID 2 (A): CA 52.919 52.919 51.909 1.010 RESID 2 (A): CB 19.616 19.616 19.874 -0.258 RESID 3 (M): HA 4.488 4.488 4.534 -0.046 RESID 3 (M): CA 55.738 55.738 55.705 0.033 RESID 4 (E): N 121.531 121.531 122.030 -0.499 RESID 4 (E): HA 4.365 4.365 4.553 -0.188 RESID 4 (E): CA 56.625 56.625 55.694 0.931 RESID 4 (E): CB 30.398 30.398 30.052 0.346 RESID 4 (E): H 8.288 8.288 8.138 0.150 RESID 5 (M): N 121.777 121.777 123.603 -1.826 RESID 5 (M): HA 4.877 4.877 4.954 -0.077 RESID 5 (M): CA 53.509 53.509 51.864 1.645 RESID 5 (M): CB 33.467 33.467 33.088 0.379 RESID 5 (M): H 8.139 8.139 8.326 -0.187 RESID 6 (P): HA 4.335 4.335 4.397 -0.062 RESID 6 (P): CA 63.752 63.752 62.910 0.842 RESID 6 (P): CB 31.890 31.890 31.978 -0.088 RESID 7 (T): N 117.518 117.518 117.423 0.095 RESID 7 (T): HA 4.882 4.882 4.945 -0.063 RESID 7 (T): CA 61.507 61.507 60.806 0.701 RESID 7 (T): CB 71.440 71.440 71.089 0.351 RESID 7 (T): H 7.598 7.598 7.897 -0.299 RESID 8 (F): N 123.123 123.123 125.471 -2.348 RESID 8 (F): HA 4.688 4.688 4.775 -0.087 RESID 8 (F): CA 56.645 56.645 56.593 0.052 RESID 8 (F): CB 42.383 42.383 42.491 -0.108 RESID 8 (F): H 8.939 8.939 9.119 -0.180 RESID 9 (Y): N 122.356 122.356 124.243 -1.887 RESID 9 (Y): HA 5.334 5.334 5.271 0.063 RESID 9 (Y): CA 56.921 56.921 56.544 0.377 RESID 9 (Y): CB 40.008 40.008 40.517 -0.509 RESID 9 (Y): H 8.503 8.503 8.442 0.061 RESID 10 (L): N 124.441 124.441 124.031 0.410 RESID 10 (L): HA 4.687 4.687 5.069 -0.382 RESID 10 (L): CA 53.736 53.736 53.026 0.709 RESID 10 (L): CB 46.193 46.193 46.172 0.021 RESID 10 (L): H 8.716 8.716 8.899 -0.183 RESID 11 (A): N 123.556 123.556 122.847 0.709 RESID 11 (A): HA 4.906 4.906 5.386 -0.480 RESID 11 (A): CA 51.631 51.631 51.050 0.581 RESID 11 (A): CB 20.073 20.073 20.677 -0.604 RESID 11 (A): H 8.104 8.104 8.237 -0.133 RESID 12 (L): N 121.796 121.796 123.889 -2.093 RESID 12 (L): HA 4.502 4.502 4.403 0.099 RESID 12 (L): CA 53.050 53.050 53.369 -0.319 RESID 12 (L): CB 43.624 43.624 45.477 -1.853 RESID 12 (L): H 8.004 8.004 8.776 -0.772 RESID 13 (H): N 118.912 118.912 121.213 -2.301 RESID 13 (H): HA 4.758 4.758 4.901 -0.143 RESID 13 (H): CA 56.865 56.865 56.542 0.323 RESID 13 (H): CB 29.731 29.731 30.517 -0.786 RESID 13 (H): H 8.659 8.659 9.056 -0.397 RESID 14 (G): N 111.509 111.509 112.552 -1.043 RESID 14 (G): CA 46.332 46.332 46.551 -0.219 RESID 14 (G): H 8.880 8.880 8.562 0.318 RESID 15 (G): N 111.541 111.541 114.042 -2.501 RESID 15 (G): CA 46.391 46.391 44.772 1.619 RESID 15 (G): H 9.276 9.276 8.555 0.721 RESID 16 (Q): N 118.322 118.322 120.345 -2.023 RESID 16 (Q): HA 4.499 4.499 4.621 -0.122 RESID 16 (Q): CA 54.139 54.139 54.333 -0.194 RESID 16 (Q): CB 30.522 30.522 30.071 0.451 RESID 16 (Q): H 7.376 7.376 7.961 -0.585 RESID 17 (T): N 117.250 117.250 117.583 -0.333 RESID 17 (T): HA 4.662 4.662 4.526 0.136 RESID 17 (T): CA 63.671 63.671 62.146 1.525 RESID 17 (T): CB 68.939 68.939 69.674 -0.735 RESID 17 (T): H 8.379 8.379 8.248 0.131 RESID 18 (Y): N 127.800 127.800 123.161 4.639 RESID 18 (Y): HA 4.737 4.737 5.120 -0.384 RESID 18 (Y): CA 57.312 57.312 56.895 0.417 RESID 18 (Y): CB 41.411 41.411 42.906 -1.495 RESID 18 (Y): H 9.556 9.556 8.637 0.919 RESID 19 (H): N 121.884 121.884 121.831 0.053 RESID 19 (H): HA 5.579 5.579 4.761 0.818 RESID 19 (H): CA 54.290 54.290 55.320 -1.030 RESID 19 (H): CB 31.704 31.704 31.356 0.348 RESID 19 (H): H 9.676 9.676 9.349 0.327 RESID 20 (L): N 127.685 127.685 128.117 -0.432 RESID 20 (L): HA 5.434 5.434 5.229 0.205 RESID 20 (L): CA 54.056 54.056 54.067 -0.011 RESID 20 (L): CB 45.997 45.997 43.777 2.220 RESID 20 (L): H 9.590 9.590 8.656 0.934 RESID 21 (I): N 125.555 125.555 129.220 -3.665 RESID 21 (I): HA 4.642 4.642 4.450 0.192 RESID 21 (I): CA 61.529 61.529 60.640 0.889 RESID 21 (I): CB 42.522 42.522 41.414 1.108 RESID 21 (I): H 8.791 8.791 8.977 -0.186 RESID 22 (V): N 128.302 128.302 128.065 0.237 RESID 22 (V): HA 5.014 5.014 5.258 -0.244 RESID 22 (V): CA 59.804 59.804 59.531 0.273 RESID 22 (V): CB 33.977 33.977 33.996 -0.019 RESID 22 (V): H 9.741 9.741 8.369 1.372 RESID 23 (D): N 126.317 126.317 127.442 -1.125 RESID 23 (D): HA 4.958 4.958 4.946 0.012 RESID 23 (D): CA 52.823 52.823 52.957 -0.134 RESID 23 (D): CB 44.752 44.752 44.312 0.440 RESID 23 (D): H 8.595 8.595 8.624 -0.029 RESID 24 (T): N 111.217 111.217 112.389 -1.172 RESID 24 (T): HA 5.053 5.053 5.105 -0.052 RESID 24 (T): CA 60.370 60.370 60.528 -0.158 RESID 24 (T): CB 71.606 71.606 71.011 0.595 RESID 24 (T): H 8.769 8.769 8.236 0.533 RESID 25 (D): N 122.678 122.678 124.942 -2.264 RESID 25 (D): HA 4.815 4.815 4.715 0.100 RESID 25 (D): CA 52.701 52.701 53.233 -0.532 RESID 25 (D): CB 41.548 41.548 42.738 -1.190 RESID 25 (D): H 8.351 8.351 8.997 -0.646 RESID 26 (S): HA 4.273 4.273 4.244 0.029 RESID 26 (S): CA 61.172 61.172 60.884 0.288 RESID 26 (S): CB 63.171 63.171 63.098 0.073 RESID 27 (L): N 121.798 121.798 119.306 2.492 RESID 27 (L): HA 4.530 4.530 4.199 0.331 RESID 27 (L): CA 54.639 54.639 55.465 -0.826 RESID 27 (L): CB 42.333 42.333 42.411 -0.078 RESID 27 (L): H 8.031 8.031 8.049 -0.018 RESID 28 (G): N 107.680 107.680 105.365 2.315 RESID 28 (G): CA 45.241 45.241 44.696 0.545 RESID 28 (G): H 8.053 8.053 8.275 -0.222 RESID 29 (N): N 121.531 121.531 118.626 2.905 RESID 29 (N): HA 5.084 5.084 5.066 0.018 RESID 29 (N): CA 51.422 51.422 50.592 0.830 RESID 29 (N): CB 38.385 38.385 38.681 -0.296 RESID 29 (N): H 8.761 8.761 8.025 0.736 RESID 30 (P): HA 5.220 5.220 5.318 -0.098 RESID 30 (P): CA 62.660 62.660 61.939 0.721 RESID 30 (P): CB 32.898 32.898 33.206 -0.308 RESID 31 (S): N 116.249 116.249 115.999 0.250 RESID 31 (S): HA 4.675 4.675 4.946 -0.271 RESID 31 (S): CA 57.027 57.027 57.364 -0.337 RESID 31 (S): CB 65.495 65.495 64.844 0.651 RESID 31 (S): H 8.859 8.859 9.042 -0.183 RESID 32 (L): N 123.992 123.992 124.633 -0.641 RESID 32 (L): HA 4.910 4.910 4.995 -0.085 RESID 32 (L): CA 54.226 54.226 54.028 0.198 RESID 32 (L): CB 44.693 44.693 45.011 -0.318 RESID 32 (L): H 7.566 7.566 8.537 -0.971 RESID 33 (S): N 120.489 120.489 123.452 -2.963 RESID 33 (S): HA 4.750 4.750 4.841 -0.091 RESID 33 (S): CA 57.236 57.236 57.802 -0.566 RESID 33 (S): CB 65.138 65.138 64.900 0.238 RESID 33 (S): H 8.723 8.723 9.118 -0.395 RESID 34 (V): N 124.737 124.737 126.834 -2.097 RESID 34 (V): HA 5.290 5.290 5.455 -0.165 RESID 34 (V): CA 61.163 61.163 60.586 0.577 RESID 34 (V): CB 33.901 33.901 34.233 -0.332 RESID 34 (V): H 8.296 8.296 8.611 -0.315 RESID 35 (I): N 125.451 125.451 126.665 -1.214 RESID 35 (I): HA 5.040 5.040 4.816 0.224 RESID 35 (I): CA 57.790 57.790 57.815 -0.025 RESID 35 (I): CB 42.244 42.244 41.093 1.151 RESID 35 (I): H 8.920 8.920 8.922 -0.002 RESID 36 (P): HA 4.117 4.117 4.360 -0.243 RESID 36 (P): CA 63.249 63.249 62.564 0.685 RESID 36 (P): CB 32.044 32.044 31.716 0.328 RESID 37 (S): N 116.872 116.872 118.144 -1.272 RESID 37 (S): HA 3.672 3.672 4.320 -0.648 RESID 37 (S): CA 60.172 60.172 60.109 0.062 RESID 37 (S): CB 63.252 63.252 63.725 -0.473 RESID 37 (S): H 7.847 7.847 8.708 -0.861 RESID 38 (N): N 117.181 117.181 118.500 -1.319 RESID 38 (N): HA 5.087 5.087 5.152 -0.065 RESID 38 (N): CA 50.363 50.363 51.184 -0.822 RESID 38 (N): CB 39.385 39.385 40.534 -1.149 RESID 38 (N): H 7.951 7.951 7.840 0.111 RESID 39 (P): HA 4.227 4.227 4.303 -0.076 RESID 39 (P): CA 64.374 64.374 64.365 0.009 RESID 39 (P): CB 32.088 32.088 31.699 0.389 RESID 40 (Y): N 118.056 118.056 117.466 0.590 RESID 40 (Y): HA 4.509 4.509 4.761 -0.252 RESID 40 (Y): CA 58.814 58.814 60.314 -1.500 RESID 40 (Y): CB 37.907 37.907 37.441 0.466 RESID 40 (Y): H 7.818 7.818 7.932 -0.114 RESID 41 (Q): N 118.923 118.923 117.936 0.987 RESID 41 (Q): HA 4.085 4.085 4.031 0.054 RESID 41 (Q): CA 56.997 56.997 58.551 -1.554 RESID 41 (Q): CB 29.359 29.359 28.433 0.926 RESID 41 (Q): H 7.537 7.537 7.769 -0.232 RESID 42 (E): N 121.556 121.556 117.841 3.715 RESID 42 (E): HA 3.983 3.983 4.214 -0.231 RESID 42 (E): CA 58.700 58.700 58.318 0.383 RESID 42 (E): CB 29.600 29.600 29.377 0.223 RESID 42 (E): H 8.294 8.294 7.557 0.737 RESID 43 (Q): N 117.353 117.353 117.389 -0.036 RESID 43 (Q): HA 4.266 4.266 4.215 0.051 RESID 43 (Q): CA 56.668 56.668 58.084 -1.416 RESID 43 (Q): CB 29.038 29.038 29.652 -0.614 RESID 43 (Q): H 7.898 7.898 7.444 0.454 RESID 44 (L): N 120.635 120.635 122.407 -1.772 RESID 44 (L): HA 4.365 4.365 4.490 -0.125 RESID 44 (L): CA 54.935 54.935 53.312 1.623 RESID 44 (L): CB 42.453 42.453 40.417 2.036 RESID 44 (L): H 7.613 7.613 8.073 -0.460 RESID 45 (S): N 114.883 114.883 116.716 -1.833 RESID 45 (S): HA 4.273 4.273 4.318 -0.045 RESID 45 (S): CA 59.272 59.272 57.684 1.588 RESID 45 (S): CB 63.636 63.636 62.838 0.798 RESID 45 (S): H 7.696 7.696 7.856 -0.160 RESID 46 (D): N 122.467 122.467 124.716 -2.249 RESID 46 (D): HA 4.762 4.762 4.728 0.034 RESID 46 (D): CA 53.897 53.897 55.831 -1.934 RESID 46 (D): CB 41.083 41.083 41.317 -0.234 RESID 46 (D): H 8.352 8.352 8.383 -0.031 RESID 47 (T): N 113.208 113.208 112.670 0.538 RESID 47 (T): HA 4.708 4.708 4.691 0.017 RESID 47 (T): CA 59.767 59.767 58.739 1.028 RESID 47 (T): CB 69.342 69.342 70.318 -0.976 RESID 47 (T): H 7.696 7.696 7.408 0.288 RESID 48 (P): HA 4.459 4.459 4.621 -0.162 RESID 48 (P): CA 63.397 63.397 62.453 0.944 RESID 48 (P): CB 32.484 32.484 32.979 -0.495 RESID 49 (L): N 121.960 121.960 122.432 -0.472 RESID 49 (L): HA 4.346 4.346 4.701 -0.355 RESID 49 (L): CA 54.134 54.134 54.200 -0.067 RESID 49 (L): CB 43.308 43.308 43.242 0.066 RESID 49 (L): H 8.114 8.114 8.335 -0.221 RESID 50 (I): N 126.325 126.325 123.992 2.333 RESID 50 (I): HA 4.485 4.485 4.614 -0.129 RESID 50 (I): CA 58.184 58.184 58.111 0.073 RESID 50 (I): CB 40.050 40.050 40.167 -0.117 RESID 50 (I): H 9.351 9.351 9.066 0.285 RESID 51 (P): HA 4.940 4.940 4.998 -0.058 RESID 51 (P): CA 61.995 61.995 62.336 -0.341 RESID 51 (P): CB 32.280 32.280 32.299 -0.019 RESID 52 (L): N 121.794 121.794 126.557 -4.763 RESID 52 (L): HA 5.265 5.265 4.581 0.684 RESID 52 (L): CA 54.361 54.361 54.706 -0.345 RESID 52 (L): CB 46.108 46.108 45.515 0.593 RESID 52 (L): H 8.875 8.875 9.204 -0.329 RESID 53 (T): N 118.726 118.726 120.145 -1.419 RESID 53 (T): HA 4.922 4.922 4.585 0.337 RESID 53 (T): CA 62.427 62.427 61.676 0.751 RESID 53 (T): CB 70.731 70.731 69.003 1.728 RESID 53 (T): H 8.827 8.827 8.291 0.536 RESID 54 (I): N 125.500 125.500 127.806 -2.306 RESID 54 (I): HA 4.962 4.962 4.401 0.561 RESID 54 (I): CA 60.527 60.527 60.357 0.170 RESID 54 (I): CB 40.830 40.830 40.056 0.775 RESID 54 (I): H 9.116 9.116 8.978 0.138 RESID 55 (F): N 126.244 126.244 126.240 0.004 RESID 55 (F): HA 5.386 5.386 4.940 0.446 RESID 55 (F): CA 55.759 55.759 56.907 -1.148 RESID 55 (F): CB 41.193 41.193 40.998 0.195 RESID 55 (F): H 9.348 9.348 8.761 0.587 RESID 56 (V): N 123.920 123.920 123.690 0.230 RESID 56 (V): HA 4.614 4.614 4.292 0.322 RESID 56 (V): CA 62.066 62.066 62.217 -0.151 RESID 56 (V): CB 32.730 32.730 33.172 -0.442 RESID 56 (V): H 8.424 8.424 8.407 0.017 RESID 57 (G): N 113.280 113.280 113.660 -0.380 RESID 57 (G): CA 44.513 44.513 44.373 0.140 RESID 57 (G): H 8.483 8.483 8.396 0.087 RESID 58 (E): N 118.539 118.539 121.026 -2.487 RESID 58 (E): HA 4.412 4.412 4.563 -0.151 RESID 58 (E): CA 56.298 56.298 55.691 0.608 RESID 58 (E): CB 31.404 31.404 29.619 1.785 RESID 58 (E): H 8.283 8.283 8.711 -0.428 RESID 59 (N): N 120.870 120.870 123.027 -2.157 RESID 59 (N): HA 4.852 4.852 4.332 0.520 RESID 59 (N): CA 53.120 53.120 55.267 -2.147 RESID 59 (N): CB 39.150 39.150 38.419 0.731 RESID 59 (N): H 8.530 8.530 9.030 -0.500 RESID 60 (T): N 114.187 114.187 112.676 1.511 RESID 60 (T): HA 4.358 4.358 4.548 -0.190 RESID 60 (T): CA 62.086 62.086 61.621 0.465 RESID 60 (T): CB 69.713 69.713 70.583 -0.870 RESID 60 (T): H 8.161 8.161 8.182 -0.021 RESID 61 (G): N 111.003 111.003 112.150 -1.147 RESID 61 (G): CA 45.690 45.690 45.501 0.189 RESID 61 (G): H 8.280 8.280 8.453 -0.173 N HA C CA CB H RESID 3 (M): ----- -0.046 ----- 0.033 ----- ----- RESID 4 (E): -0.499 -0.188 ----- 0.931 0.346 0.150 RESID 5 (M): -1.826 -0.077 ----- 1.645 0.379 -0.187 RESID 6 (P): ----- -0.062 ----- 0.842 -0.088 ----- RESID 7 (T): 0.095 -0.063 ----- 0.701 0.351 -0.299 RESID 8 (F): -2.348 -0.087 ----- 0.052 -0.108 -0.180 RESID 9 (Y): -1.887 0.063 ----- 0.377 -0.509 0.061 RESID 10 (L): 0.410 -0.382 ----- 0.709 0.021 -0.183 RESID 11 (A): 0.709 -0.480 ----- 0.581 -0.604 -0.133 RESID 12 (L): -2.093 0.099 ----- -0.319 -1.853 -0.772 RESID 13 (H): -2.301 -0.143 ----- 0.323 -0.786 -0.397 RESID 14 (G): -1.043 ----- ----- -0.219 ----- 0.318 RESID 15 (G): -2.501 ----- ----- 1.619 ----- 0.721 RESID 16 (Q): -2.023 -0.122 ----- -0.194 0.451 -0.585 RESID 17 (T): -0.333 0.136 ----- 1.525 -0.735 0.131 RESID 18 (Y): 4.639 -0.384 ----- 0.417 -1.495 0.919 RESID 19 (H): 0.053 0.818 ----- -1.030 0.348 0.327 RESID 20 (L): -0.432 0.205 ----- -0.011 2.220 0.934 RESID 21 (I): -3.665 0.192 ----- 0.889 1.108 -0.186 RESID 22 (V): 0.237 -0.244 ----- 0.273 -0.019 1.372 RESID 23 (D): -1.125 0.012 ----- -0.134 0.440 -0.029 RESID 24 (T): -1.172 -0.052 ----- -0.158 0.595 0.533 RESID 25 (D): -2.264 0.100 ----- -0.532 -1.190 -0.646 RESID 26 (S): ----- 0.029 ----- 0.288 0.073 ----- RESID 27 (L): 2.492 0.331 ----- -0.826 -0.078 -0.018 RESID 28 (G): 2.315 ----- ----- 0.545 ----- -0.222 RESID 29 (N): 2.905 0.018 ----- 0.830 -0.296 0.736 RESID 30 (P): ----- -0.098 ----- 0.721 -0.308 ----- RESID 31 (S): 0.250 -0.271 ----- -0.337 0.651 -0.183 RESID 32 (L): -0.641 -0.085 ----- 0.198 -0.318 -0.971 RESID 33 (S): -2.963 -0.091 ----- -0.566 0.238 -0.395 RESID 34 (V): -2.097 -0.165 ----- 0.577 -0.332 -0.315 RESID 35 (I): -1.214 0.224 ----- -0.025 1.151 -0.002 RESID 36 (P): ----- -0.243 ----- 0.685 0.328 ----- RESID 37 (S): -1.272 -0.648 ----- 0.062 -0.473 -0.861 RESID 38 (N): -1.319 -0.065 ----- -0.822 -1.149 0.111 RESID 39 (P): ----- -0.076 ----- 0.009 0.389 ----- RESID 40 (Y): 0.590 -0.252 ----- -1.500 0.466 -0.114 RESID 41 (Q): 0.987 0.054 ----- -1.554 0.926 -0.232 RESID 42 (E): 3.715 -0.231 ----- 0.383 0.223 0.737 RESID 43 (Q): -0.036 0.051 ----- -1.416 -0.614 0.454 RESID 44 (L): -1.772 -0.125 ----- 1.623 2.036 -0.460 RESID 45 (S): -1.833 -0.045 ----- 1.588 0.798 -0.160 RESID 46 (D): -2.249 0.034 ----- -1.934 -0.234 -0.031 RESID 47 (T): 0.538 0.017 ----- 1.028 -0.976 0.288 RESID 48 (P): ----- -0.162 ----- 0.944 -0.495 ----- RESID 49 (L): -0.472 -0.355 ----- -0.067 0.066 -0.221 RESID 50 (I): 2.333 -0.129 ----- 0.073 -0.117 0.285 RESID 51 (P): ----- -0.058 ----- -0.341 -0.019 ----- RESID 52 (L): -4.763 0.684 ----- -0.345 0.593 -0.329 RESID 53 (T): -1.419 0.337 ----- 0.751 1.728 0.536 RESID 54 (I): -2.306 0.561 ----- 0.170 0.775 0.138 RESID 55 (F): 0.004 0.446 ----- -1.148 0.195 0.587 RESID 56 (V): 0.230 0.322 ----- -0.151 -0.442 0.017 RESID 57 (G): -0.380 ----- ----- 0.140 ----- 0.087 RESID 58 (E): -2.487 -0.151 ----- 0.608 1.785 -0.428 RESID 59 (N): -2.157 0.520 ----- -2.147 0.731 -0.500 RESID 60 (T): 1.511 -0.190 ----- 0.465 -0.870 -0.021 RESID 61 (G): -1.147 ----- ----- 0.189 ----- -0.173 DATA CS_STAT_INFO N RMS: 1.947 ppm Count: 51 Average Difference: 0.628 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 65 Average Difference: -0.003 +/- 0.306 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: 0.854 ppm Count: 60 Average Difference: -0.134 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 54 Average Difference: -0.093 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 51 Average Difference: -0.004 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.656 -0.265 RESID 2 (A): CA 52.919 52.919 52.150 0.769 RESID 2 (A): CB 19.616 19.616 17.851 1.765 RESID 3 (M): HA 4.488 4.488 4.580 -0.092 RESID 3 (M): CA 55.738 55.738 55.453 0.285 RESID 4 (E): N 121.531 121.531 125.532 -4.001 RESID 4 (E): HA 4.365 4.365 4.580 -0.215 RESID 4 (E): CA 56.625 56.625 55.967 0.658 RESID 4 (E): CB 30.398 30.398 30.761 -0.363 RESID 4 (E): H 8.288 8.288 8.496 -0.208 RESID 5 (M): N 121.777 121.777 121.996 -0.219 RESID 5 (M): HA 4.877 4.877 5.129 -0.252 RESID 5 (M): CA 53.509 53.509 52.396 1.113 RESID 5 (M): CB 33.467 33.467 33.348 0.119 RESID 5 (M): H 8.139 8.139 8.523 -0.384 RESID 6 (P): HA 4.335 4.335 4.339 -0.004 RESID 6 (P): CA 63.752 63.752 63.251 0.501 RESID 6 (P): CB 31.890 31.890 32.258 -0.368 RESID 7 (T): N 117.518 117.518 118.003 -0.485 RESID 7 (T): HA 4.882 4.882 4.763 0.119 RESID 7 (T): CA 61.507 61.507 61.562 -0.055 RESID 7 (T): CB 71.440 71.440 70.249 1.191 RESID 7 (T): H 7.598 7.598 7.830 -0.232 RESID 8 (F): N 123.123 123.123 125.916 -2.793 RESID 8 (F): HA 4.688 4.688 4.767 -0.079 RESID 8 (F): CA 56.645 56.645 56.780 -0.135 RESID 8 (F): CB 42.383 42.383 43.149 -0.766 RESID 8 (F): H 8.939 8.939 9.042 -0.103 RESID 9 (Y): N 122.356 122.356 124.620 -2.264 RESID 9 (Y): HA 5.334 5.334 5.312 0.022 RESID 9 (Y): CA 56.921 56.921 56.805 0.116 RESID 9 (Y): CB 40.008 40.008 40.382 -0.374 RESID 9 (Y): H 8.503 8.503 8.486 0.017 RESID 10 (L): N 124.441 124.441 124.034 0.407 RESID 10 (L): HA 4.687 4.687 5.040 -0.353 RESID 10 (L): CA 53.736 53.736 52.991 0.745 RESID 10 (L): CB 46.193 46.193 46.044 0.149 RESID 10 (L): H 8.716 8.716 8.717 -0.001 RESID 11 (A): N 123.556 123.556 122.834 0.722 RESID 11 (A): HA 4.906 4.906 5.426 -0.520 RESID 11 (A): CA 51.631 51.631 50.910 0.721 RESID 11 (A): CB 20.073 20.073 20.539 -0.466 RESID 11 (A): H 8.104 8.104 8.227 -0.123 RESID 12 (L): N 121.796 121.796 123.208 -1.412 RESID 12 (L): HA 4.502 4.502 4.385 0.117 RESID 12 (L): CA 53.050 53.050 53.106 -0.056 RESID 12 (L): CB 43.624 43.624 45.309 -1.685 RESID 12 (L): H 8.004 8.004 8.637 -0.633 RESID 13 (H): N 118.912 118.912 121.774 -2.862 RESID 13 (H): HA 4.758 4.758 4.981 -0.223 RESID 13 (H): CA 56.865 56.865 57.108 -0.242 RESID 13 (H): CB 29.731 29.731 30.354 -0.623 RESID 13 (H): H 8.659 8.659 8.594 0.065 RESID 14 (G): N 111.509 111.509 111.386 0.123 RESID 14 (G): CA 46.332 46.332 46.467 -0.134 RESID 14 (G): H 8.880 8.880 8.468 0.412 RESID 15 (G): N 111.541 111.541 113.184 -1.643 RESID 15 (G): CA 46.391 46.391 44.698 1.693 RESID 15 (G): H 9.276 9.276 8.046 1.230 RESID 16 (Q): N 118.322 118.322 119.756 -1.434 RESID 16 (Q): HA 4.499 4.499 4.645 -0.146 RESID 16 (Q): CA 54.139 54.139 54.297 -0.158 RESID 16 (Q): CB 30.522 30.522 30.945 -0.423 RESID 16 (Q): H 7.376 7.376 8.135 -0.759 RESID 17 (T): N 117.250 117.250 117.403 -0.153 RESID 17 (T): HA 4.662 4.662 4.562 0.100 RESID 17 (T): CA 63.671 63.671 62.112 1.559 RESID 17 (T): CB 68.939 68.939 69.700 -0.761 RESID 17 (T): H 8.379 8.379 8.273 0.106 RESID 18 (Y): N 127.800 127.800 122.937 4.863 RESID 18 (Y): HA 4.737 4.737 4.945 -0.208 RESID 18 (Y): CA 57.312 57.312 57.074 0.238 RESID 18 (Y): CB 41.411 41.411 42.963 -1.552 RESID 18 (Y): H 9.556 9.556 8.619 0.937 RESID 19 (H): N 121.884 121.884 121.609 0.275 RESID 19 (H): HA 5.579 5.579 4.758 0.821 RESID 19 (H): CA 54.290 54.290 55.283 -0.993 RESID 19 (H): CB 31.704 31.704 31.238 0.466 RESID 19 (H): H 9.676 9.676 9.323 0.353 RESID 20 (L): N 127.685 127.685 127.868 -0.183 RESID 20 (L): HA 5.434 5.434 5.230 0.204 RESID 20 (L): CA 54.056 54.056 54.050 0.006 RESID 20 (L): CB 45.997 45.997 43.989 2.008 RESID 20 (L): H 9.590 9.590 8.658 0.932 RESID 21 (I): N 125.555 125.555 129.020 -3.465 RESID 21 (I): HA 4.642 4.642 4.439 0.203 RESID 21 (I): CA 61.529 61.529 60.636 0.893 RESID 21 (I): CB 42.522 42.522 41.514 1.008 RESID 21 (I): H 8.791 8.791 8.954 -0.163 RESID 22 (V): N 128.302 128.302 127.863 0.439 RESID 22 (V): HA 5.014 5.014 5.147 -0.133 RESID 22 (V): CA 59.804 59.804 59.645 0.159 RESID 22 (V): CB 33.977 33.977 33.892 0.085 RESID 22 (V): H 9.741 9.741 8.330 1.411 RESID 23 (D): N 126.317 126.317 128.462 -2.145 RESID 23 (D): HA 4.958 4.958 5.013 -0.055 RESID 23 (D): CA 52.823 52.823 53.167 -0.344 RESID 23 (D): CB 44.752 44.752 44.869 -0.117 RESID 23 (D): H 8.595 8.595 8.828 -0.233 RESID 24 (T): N 111.217 111.217 115.302 -4.085 RESID 24 (T): HA 5.053 5.053 5.219 -0.166 RESID 24 (T): CA 60.370 60.370 60.345 0.025 RESID 24 (T): CB 71.606 71.606 71.181 0.425 RESID 24 (T): H 8.769 8.769 8.253 0.516 RESID 25 (D): N 122.678 122.678 124.660 -1.982 RESID 25 (D): HA 4.815 4.815 4.574 0.241 RESID 25 (D): CA 52.701 52.701 53.246 -0.545 RESID 25 (D): CB 41.548 41.548 41.937 -0.389 RESID 25 (D): H 8.351 8.351 8.653 -0.302 RESID 26 (S): HA 4.273 4.273 4.328 -0.055 RESID 26 (S): CA 61.172 61.172 60.385 0.787 RESID 26 (S): CB 63.171 63.171 63.082 0.089 RESID 27 (L): N 121.798 121.798 119.256 2.542 RESID 27 (L): HA 4.530 4.530 4.353 0.177 RESID 27 (L): CA 54.639 54.639 55.311 -0.672 RESID 27 (L): CB 42.333 42.333 42.508 -0.175 RESID 27 (L): H 8.031 8.031 8.514 -0.483 RESID 28 (G): N 107.680 107.680 104.649 3.031 RESID 28 (G): CA 45.241 45.241 44.483 0.758 RESID 28 (G): H 8.053 8.053 7.828 0.225 RESID 29 (N): N 121.531 121.531 120.592 0.939 RESID 29 (N): HA 5.084 5.084 5.175 -0.091 RESID 29 (N): CA 51.422 51.422 51.675 -0.252 RESID 29 (N): CB 38.385 38.385 39.571 -1.186 RESID 29 (N): H 8.761 8.761 9.299 -0.538 RESID 30 (P): HA 5.220 5.220 4.975 0.245 RESID 30 (P): CA 62.660 62.660 62.564 0.096 RESID 30 (P): CB 32.898 32.898 32.877 0.021 RESID 31 (S): N 116.249 116.249 117.300 -1.051 RESID 31 (S): HA 4.675 4.675 4.911 -0.236 RESID 31 (S): CA 57.027 57.027 57.350 -0.323 RESID 31 (S): CB 65.495 65.495 64.645 0.850 RESID 31 (S): H 8.859 8.859 8.947 -0.088 RESID 32 (L): N 123.992 123.992 126.388 -2.396 RESID 32 (L): HA 4.910 4.910 5.129 -0.219 RESID 32 (L): CA 54.226 54.226 53.546 0.680 RESID 32 (L): CB 44.693 44.693 44.968 -0.275 RESID 32 (L): H 7.566 7.566 8.543 -0.977 RESID 33 (S): N 120.489 120.489 123.313 -2.824 RESID 33 (S): HA 4.750 4.750 4.782 -0.032 RESID 33 (S): CA 57.236 57.236 57.096 0.140 RESID 33 (S): CB 65.138 65.138 64.965 0.173 RESID 33 (S): H 8.723 8.723 9.116 -0.393 RESID 34 (V): N 124.737 124.737 126.933 -2.196 RESID 34 (V): HA 5.290 5.290 5.444 -0.154 RESID 34 (V): CA 61.163 61.163 61.068 0.095 RESID 34 (V): CB 33.901 33.901 34.384 -0.483 RESID 34 (V): H 8.296 8.296 8.626 -0.330 RESID 35 (I): N 125.451 125.451 127.350 -1.899 RESID 35 (I): HA 5.040 5.040 4.805 0.235 RESID 35 (I): CA 57.790 57.790 57.864 -0.074 RESID 35 (I): CB 42.244 42.244 41.262 0.982 RESID 35 (I): H 8.920 8.920 9.005 -0.085 RESID 36 (P): HA 4.117 4.117 4.033 0.084 RESID 36 (P): CA 63.249 63.249 62.725 0.524 RESID 36 (P): CB 32.044 32.044 31.706 0.338 RESID 37 (S): N 116.872 116.872 118.273 -1.401 RESID 37 (S): HA 3.672 3.672 4.110 -0.438 RESID 37 (S): CA 60.172 60.172 59.767 0.405 RESID 37 (S): CB 63.252 63.252 63.679 -0.427 RESID 37 (S): H 7.847 7.847 8.420 -0.573 RESID 38 (N): N 117.181 117.181 118.779 -1.598 RESID 38 (N): HA 5.087 5.087 5.118 -0.031 RESID 38 (N): CA 50.363 50.363 51.230 -0.867 RESID 38 (N): CB 39.385 39.385 40.288 -0.903 RESID 38 (N): H 7.951 7.951 7.890 0.061 RESID 39 (P): HA 4.227 4.227 4.286 -0.059 RESID 39 (P): CA 64.374 64.374 64.067 0.307 RESID 39 (P): CB 32.088 32.088 31.547 0.541 RESID 40 (Y): N 118.056 118.056 117.557 0.499 RESID 40 (Y): HA 4.509 4.509 4.929 -0.420 RESID 40 (Y): CA 58.814 58.814 59.434 -0.620 RESID 40 (Y): CB 37.907 37.907 37.468 0.439 RESID 40 (Y): H 7.818 7.818 7.521 0.297 RESID 41 (Q): N 118.923 118.923 119.261 -0.338 RESID 41 (Q): HA 4.085 4.085 4.007 0.078 RESID 41 (Q): CA 56.997 56.997 58.516 -1.519 RESID 41 (Q): CB 29.359 29.359 27.738 1.621 RESID 41 (Q): H 7.537 7.537 8.248 -0.711 RESID 42 (E): N 121.556 121.556 117.404 4.152 RESID 42 (E): HA 3.983 3.983 4.017 -0.034 RESID 42 (E): CA 58.700 58.700 58.672 0.028 RESID 42 (E): CB 29.600 29.600 29.376 0.224 RESID 42 (E): H 8.294 8.294 7.650 0.644 RESID 43 (Q): N 117.353 117.353 117.233 0.120 RESID 43 (Q): HA 4.266 4.266 4.239 0.027 RESID 43 (Q): CA 56.668 56.668 57.826 -1.158 RESID 43 (Q): CB 29.038 29.038 29.578 -0.540 RESID 43 (Q): H 7.898 7.898 7.299 0.599 RESID 44 (L): N 120.635 120.635 122.838 -2.203 RESID 44 (L): HA 4.365 4.365 4.464 -0.099 RESID 44 (L): CA 54.935 54.935 53.315 1.620 RESID 44 (L): CB 42.453 42.453 40.355 2.098 RESID 44 (L): H 7.613 7.613 8.230 -0.617 RESID 45 (S): N 114.883 114.883 115.378 -0.495 RESID 45 (S): HA 4.273 4.273 4.406 -0.133 RESID 45 (S): CA 59.272 59.272 57.916 1.356 RESID 45 (S): CB 63.636 63.636 63.356 0.280 RESID 45 (S): H 7.696 7.696 7.704 -0.008 RESID 46 (D): N 122.467 122.467 123.853 -1.386 RESID 46 (D): HA 4.762 4.762 4.648 0.114 RESID 46 (D): CA 53.897 53.897 55.033 -1.136 RESID 46 (D): CB 41.083 41.083 41.148 -0.065 RESID 46 (D): H 8.352 8.352 8.359 -0.007 RESID 47 (T): N 113.208 113.208 113.726 -0.518 RESID 47 (T): HA 4.708 4.708 4.834 -0.126 RESID 47 (T): CA 59.767 59.767 59.011 0.755 RESID 47 (T): CB 69.342 69.342 69.891 -0.548 RESID 47 (T): H 7.696 7.696 7.498 0.198 RESID 48 (P): HA 4.459 4.459 4.606 -0.147 RESID 48 (P): CA 63.397 63.397 62.659 0.738 RESID 48 (P): CB 32.484 32.484 32.757 -0.273 RESID 49 (L): N 121.960 121.960 121.778 0.182 RESID 49 (L): HA 4.346 4.346 4.543 -0.197 RESID 49 (L): CA 54.134 54.134 54.140 -0.006 RESID 49 (L): CB 43.308 43.308 42.616 0.692 RESID 49 (L): H 8.114 8.114 8.401 -0.287 RESID 50 (I): N 126.325 126.325 126.101 0.224 RESID 50 (I): HA 4.485 4.485 4.486 -0.001 RESID 50 (I): CA 58.184 58.184 58.492 -0.308 RESID 50 (I): CB 40.050 40.050 39.170 0.880 RESID 50 (I): H 9.351 9.351 9.008 0.343 RESID 51 (P): HA 4.940 4.940 4.843 0.097 RESID 51 (P): CA 61.995 61.995 62.460 -0.465 RESID 51 (P): CB 32.280 32.280 32.180 0.100 RESID 52 (L): N 121.794 121.794 126.691 -4.897 RESID 52 (L): HA 5.265 5.265 4.544 0.721 RESID 52 (L): CA 54.361 54.361 54.719 -0.358 RESID 52 (L): CB 46.108 46.108 45.795 0.313 RESID 52 (L): H 8.875 8.875 9.026 -0.151 RESID 53 (T): N 118.726 118.726 119.473 -0.747 RESID 53 (T): HA 4.922 4.922 4.733 0.189 RESID 53 (T): CA 62.427 62.427 61.534 0.893 RESID 53 (T): CB 70.731 70.731 69.361 1.370 RESID 53 (T): H 8.827 8.827 8.228 0.599 RESID 54 (I): N 125.500 125.500 127.507 -2.007 RESID 54 (I): HA 4.962 4.962 4.394 0.568 RESID 54 (I): CA 60.527 60.527 60.275 0.252 RESID 54 (I): CB 40.830 40.830 40.319 0.511 RESID 54 (I): H 9.116 9.116 8.962 0.154 RESID 55 (F): N 126.244 126.244 125.612 0.632 RESID 55 (F): HA 5.386 5.386 5.705 -0.319 RESID 55 (F): CA 55.759 55.759 56.260 -0.501 RESID 55 (F): CB 41.193 41.193 41.629 -0.436 RESID 55 (F): H 9.348 9.348 8.839 0.509 RESID 56 (V): N 123.920 123.920 124.382 -0.462 RESID 56 (V): HA 4.614 4.614 4.372 0.242 RESID 56 (V): CA 62.066 62.066 62.230 -0.163 RESID 56 (V): CB 32.730 32.730 32.243 0.487 RESID 56 (V): H 8.424 8.424 8.837 -0.413 RESID 57 (G): N 113.280 113.280 113.286 -0.006 RESID 57 (G): CA 44.513 44.513 44.599 -0.086 RESID 57 (G): H 8.483 8.483 8.221 0.262 RESID 58 (E): N 118.539 118.539 120.709 -2.170 RESID 58 (E): HA 4.412 4.412 4.394 0.018 RESID 58 (E): CA 56.298 56.298 56.345 -0.047 RESID 58 (E): CB 31.404 31.404 29.445 1.959 RESID 58 (E): H 8.283 8.283 8.689 -0.406 RESID 59 (N): N 120.870 120.870 123.550 -2.680 RESID 59 (N): HA 4.852 4.852 4.619 0.233 RESID 59 (N): CA 53.120 53.120 53.546 -0.426 RESID 59 (N): CB 39.150 39.150 39.094 0.056 RESID 59 (N): H 8.530 8.530 8.664 -0.134 RESID 60 (T): N 114.187 114.187 112.779 1.408 RESID 60 (T): HA 4.358 4.358 4.275 0.083 RESID 60 (T): CA 62.086 62.086 63.031 -0.945 RESID 60 (T): CB 69.713 69.713 69.191 0.522 RESID 60 (T): H 8.161 8.161 7.687 0.474 RESID 61 (G): N 111.003 111.003 111.917 -0.914 RESID 61 (G): CA 45.690 45.690 45.023 0.667 RESID 61 (G): H 8.280 8.280 8.222 0.058 N HA C CA CB H RESID 3 (M): ----- -0.092 ----- 0.285 ----- ----- RESID 4 (E): -4.001 -0.215 ----- 0.658 -0.363 -0.208 RESID 5 (M): -0.219 -0.252 ----- 1.113 0.119 -0.384 RESID 6 (P): ----- -0.004 ----- 0.501 -0.368 ----- RESID 7 (T): -0.485 0.119 ----- -0.055 1.191 -0.232 RESID 8 (F): -2.793 -0.079 ----- -0.135 -0.766 -0.103 RESID 9 (Y): -2.264 0.022 ----- 0.116 -0.374 0.017 RESID 10 (L): 0.407 -0.353 ----- 0.745 0.149 -0.001 RESID 11 (A): 0.722 -0.520 ----- 0.721 -0.466 -0.123 RESID 12 (L): -1.412 0.117 ----- -0.056 -1.685 -0.633 RESID 13 (H): -2.862 -0.223 ----- -0.242 -0.623 0.065 RESID 14 (G): 0.123 ----- ----- -0.134 ----- 0.412 RESID 15 (G): -1.643 ----- ----- 1.693 ----- 1.230 RESID 16 (Q): -1.434 -0.146 ----- -0.158 -0.423 -0.759 RESID 17 (T): -0.153 0.100 ----- 1.559 -0.761 0.106 RESID 18 (Y): 4.863 -0.208 ----- 0.238 -1.552 0.937 RESID 19 (H): 0.275 0.821 ----- -0.993 0.466 0.353 RESID 20 (L): -0.183 0.204 ----- 0.006 2.008 0.932 RESID 21 (I): -3.465 0.203 ----- 0.893 1.008 -0.163 RESID 22 (V): 0.439 -0.133 ----- 0.159 0.085 1.411 RESID 23 (D): -2.145 -0.055 ----- -0.344 -0.117 -0.233 RESID 24 (T): -4.085 -0.166 ----- 0.025 0.425 0.516 RESID 25 (D): -1.982 0.241 ----- -0.545 -0.389 -0.302 RESID 26 (S): ----- -0.055 ----- 0.787 0.089 ----- RESID 27 (L): 2.542 0.177 ----- -0.672 -0.175 -0.483 RESID 28 (G): 3.031 ----- ----- 0.758 ----- 0.225 RESID 29 (N): 0.939 -0.091 ----- -0.252 -1.186 -0.538 RESID 30 (P): ----- 0.245 ----- 0.096 0.021 ----- RESID 31 (S): -1.051 -0.236 ----- -0.323 0.850 -0.088 RESID 32 (L): -2.396 -0.219 ----- 0.680 -0.275 -0.977 RESID 33 (S): -2.824 -0.032 ----- 0.140 0.173 -0.393 RESID 34 (V): -2.196 -0.154 ----- 0.095 -0.483 -0.330 RESID 35 (I): -1.899 0.235 ----- -0.074 0.982 -0.085 RESID 36 (P): ----- 0.084 ----- 0.524 0.338 ----- RESID 37 (S): -1.401 -0.438 ----- 0.405 -0.427 -0.573 RESID 38 (N): -1.598 -0.031 ----- -0.867 -0.903 0.061 RESID 39 (P): ----- -0.059 ----- 0.307 0.541 ----- RESID 40 (Y): 0.499 -0.420 ----- -0.620 0.439 0.297 RESID 41 (Q): -0.338 0.078 ----- -1.519 1.621 -0.711 RESID 42 (E): 4.152 -0.034 ----- 0.028 0.224 0.644 RESID 43 (Q): 0.120 0.027 ----- -1.158 -0.540 0.599 RESID 44 (L): -2.203 -0.099 ----- 1.620 2.098 -0.617 RESID 45 (S): -0.495 -0.133 ----- 1.356 0.280 -0.008 RESID 46 (D): -1.386 0.114 ----- -1.136 -0.065 -0.007 RESID 47 (T): -0.518 -0.126 ----- 0.755 -0.548 0.198 RESID 48 (P): ----- -0.147 ----- 0.738 -0.273 ----- RESID 49 (L): 0.182 -0.197 ----- -0.006 0.692 -0.287 RESID 50 (I): 0.224 -0.001 ----- -0.308 0.880 0.343 RESID 51 (P): ----- 0.097 ----- -0.465 0.100 ----- RESID 52 (L): -4.897 0.721 ----- -0.358 0.313 -0.151 RESID 53 (T): -0.747 0.189 ----- 0.893 1.370 0.599 RESID 54 (I): -2.007 0.568 ----- 0.252 0.511 0.154 RESID 55 (F): 0.632 -0.319 ----- -0.501 -0.436 0.509 RESID 56 (V): -0.462 0.242 ----- -0.163 0.487 -0.413 RESID 57 (G): -0.006 ----- ----- -0.086 ----- 0.262 RESID 58 (E): -2.170 0.018 ----- -0.047 1.959 -0.406 RESID 59 (N): -2.680 0.233 ----- -0.426 0.056 -0.134 RESID 60 (T): 1.408 0.083 ----- -0.945 0.522 0.474 RESID 61 (G): -0.914 ----- ----- 0.667 ----- 0.058 DATA CS_STAT_INFO N RMS: 2.073 ppm Count: 51 Average Difference: 0.799 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 65 Average Difference: -0.033 +/- 0.275 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: 0.695 ppm Count: 60 Average Difference: -0.117 +/- 0.691 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 54 Average Difference: -0.159 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 51 Average Difference: -0.021 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.611 -0.220 RESID 2 (A): CA 52.919 52.919 52.281 0.638 RESID 2 (A): CB 19.616 19.616 19.911 -0.295 RESID 3 (M): HA 4.488 4.488 4.647 -0.159 RESID 3 (M): CA 55.738 55.738 54.976 0.762 RESID 4 (E): N 121.531 121.531 122.510 -0.979 RESID 4 (E): HA 4.365 4.365 4.414 -0.049 RESID 4 (E): CA 56.625 56.625 56.619 0.006 RESID 4 (E): CB 30.398 30.398 30.322 0.076 RESID 4 (E): H 8.288 8.288 8.414 -0.126 RESID 5 (M): N 121.777 121.777 120.435 1.342 RESID 5 (M): HA 4.877 4.877 5.015 -0.138 RESID 5 (M): CA 53.509 53.509 52.407 1.102 RESID 5 (M): CB 33.467 33.467 33.792 -0.325 RESID 5 (M): H 8.139 8.139 8.035 0.104 RESID 6 (P): HA 4.335 4.335 4.495 -0.160 RESID 6 (P): CA 63.752 63.752 63.004 0.748 RESID 6 (P): CB 31.890 31.890 31.654 0.236 RESID 7 (T): N 117.518 117.518 117.422 0.096 RESID 7 (T): HA 4.882 4.882 4.740 0.142 RESID 7 (T): CA 61.507 61.507 61.475 0.032 RESID 7 (T): CB 71.440 71.440 70.475 0.965 RESID 7 (T): H 7.598 7.598 7.830 -0.232 RESID 8 (F): N 123.123 123.123 123.851 -0.728 RESID 8 (F): HA 4.688 4.688 4.789 -0.101 RESID 8 (F): CA 56.645 56.645 56.859 -0.214 RESID 8 (F): CB 42.383 42.383 43.121 -0.738 RESID 8 (F): H 8.939 8.939 8.997 -0.058 RESID 9 (Y): N 122.356 122.356 124.999 -2.643 RESID 9 (Y): HA 5.334 5.334 5.367 -0.033 RESID 9 (Y): CA 56.921 56.921 56.795 0.126 RESID 9 (Y): CB 40.008 40.008 40.523 -0.515 RESID 9 (Y): H 8.503 8.503 8.496 0.007 RESID 10 (L): N 124.441 124.441 124.189 0.252 RESID 10 (L): HA 4.687 4.687 5.006 -0.319 RESID 10 (L): CA 53.736 53.736 52.790 0.946 RESID 10 (L): CB 46.193 46.193 46.110 0.083 RESID 10 (L): H 8.716 8.716 8.546 0.170 RESID 11 (A): N 123.556 123.556 122.819 0.737 RESID 11 (A): HA 4.906 4.906 5.301 -0.395 RESID 11 (A): CA 51.631 51.631 50.959 0.672 RESID 11 (A): CB 20.073 20.073 20.628 -0.555 RESID 11 (A): H 8.104 8.104 8.196 -0.092 RESID 12 (L): N 121.796 121.796 123.298 -1.502 RESID 12 (L): HA 4.502 4.502 4.368 0.134 RESID 12 (L): CA 53.050 53.050 53.185 -0.135 RESID 12 (L): CB 43.624 43.624 45.346 -1.722 RESID 12 (L): H 8.004 8.004 8.770 -0.766 RESID 13 (H): N 118.912 118.912 121.352 -2.440 RESID 13 (H): HA 4.758 4.758 5.012 -0.254 RESID 13 (H): CA 56.865 56.865 56.860 0.005 RESID 13 (H): CB 29.731 29.731 30.422 -0.692 RESID 13 (H): H 8.659 8.659 8.621 0.038 RESID 14 (G): N 111.509 111.509 111.397 0.112 RESID 14 (G): CA 46.332 46.332 46.578 -0.245 RESID 14 (G): H 8.880 8.880 8.514 0.366 RESID 15 (G): N 111.541 111.541 113.705 -2.164 RESID 15 (G): CA 46.391 46.391 44.735 1.656 RESID 15 (G): H 9.276 9.276 8.493 0.783 RESID 16 (Q): N 118.322 118.322 120.544 -2.222 RESID 16 (Q): HA 4.499 4.499 4.483 0.016 RESID 16 (Q): CA 54.139 54.139 55.541 -1.401 RESID 16 (Q): CB 30.522 30.522 30.201 0.321 RESID 16 (Q): H 7.376 7.376 8.068 -0.692 RESID 17 (T): N 117.250 117.250 118.739 -1.489 RESID 17 (T): HA 4.662 4.662 4.504 0.158 RESID 17 (T): CA 63.671 63.671 61.798 1.873 RESID 17 (T): CB 68.939 68.939 69.689 -0.750 RESID 17 (T): H 8.379 8.379 8.155 0.224 RESID 18 (Y): N 127.800 127.800 123.096 4.704 RESID 18 (Y): HA 4.737 4.737 5.081 -0.344 RESID 18 (Y): CA 57.312 57.312 56.910 0.402 RESID 18 (Y): CB 41.411 41.411 42.925 -1.514 RESID 18 (Y): H 9.556 9.556 8.652 0.904 RESID 19 (H): N 121.884 121.884 121.786 0.098 RESID 19 (H): HA 5.579 5.579 4.757 0.822 RESID 19 (H): CA 54.290 54.290 55.337 -1.046 RESID 19 (H): CB 31.704 31.704 31.359 0.345 RESID 19 (H): H 9.676 9.676 9.373 0.303 RESID 20 (L): N 127.685 127.685 128.036 -0.351 RESID 20 (L): HA 5.434 5.434 5.179 0.255 RESID 20 (L): CA 54.056 54.056 54.101 -0.045 RESID 20 (L): CB 45.997 45.997 43.842 2.155 RESID 20 (L): H 9.590 9.590 8.648 0.942 RESID 21 (I): N 125.555 125.555 129.031 -3.476 RESID 21 (I): HA 4.642 4.642 4.446 0.196 RESID 21 (I): CA 61.529 61.529 60.694 0.835 RESID 21 (I): CB 42.522 42.522 41.480 1.042 RESID 21 (I): H 8.791 8.791 8.897 -0.106 RESID 22 (V): N 128.302 128.302 127.510 0.792 RESID 22 (V): HA 5.014 5.014 5.199 -0.184 RESID 22 (V): CA 59.804 59.804 59.573 0.231 RESID 22 (V): CB 33.977 33.977 34.152 -0.175 RESID 22 (V): H 9.741 9.741 8.285 1.456 RESID 23 (D): N 126.317 126.317 128.096 -1.779 RESID 23 (D): HA 4.958 4.958 5.004 -0.046 RESID 23 (D): CA 52.823 52.823 53.265 -0.442 RESID 23 (D): CB 44.752 44.752 44.425 0.327 RESID 23 (D): H 8.595 8.595 8.719 -0.124 RESID 24 (T): N 111.217 111.217 113.615 -2.398 RESID 24 (T): HA 5.053 5.053 5.295 -0.242 RESID 24 (T): CA 60.370 60.370 60.221 0.149 RESID 24 (T): CB 71.606 71.606 71.846 -0.240 RESID 24 (T): H 8.769 8.769 8.159 0.610 RESID 25 (D): N 122.678 122.678 123.172 -0.494 RESID 25 (D): HA 4.815 4.815 4.621 0.194 RESID 25 (D): CA 52.701 52.701 52.939 -0.238 RESID 25 (D): CB 41.548 41.548 41.159 0.389 RESID 25 (D): H 8.351 8.351 8.511 -0.160 RESID 26 (S): HA 4.273 4.273 4.315 -0.042 RESID 26 (S): CA 61.172 61.172 60.468 0.704 RESID 26 (S): CB 63.171 63.171 63.155 0.016 RESID 27 (L): N 121.798 121.798 119.954 1.844 RESID 27 (L): HA 4.530 4.530 4.398 0.132 RESID 27 (L): CA 54.639 54.639 55.246 -0.607 RESID 27 (L): CB 42.333 42.333 42.742 -0.409 RESID 27 (L): H 8.031 8.031 7.777 0.254 RESID 28 (G): N 107.680 107.680 104.899 2.781 RESID 28 (G): CA 45.241 45.241 44.555 0.686 RESID 28 (G): H 8.053 8.053 8.395 -0.342 RESID 29 (N): N 121.531 121.531 120.704 0.827 RESID 29 (N): HA 5.084 5.084 5.103 -0.019 RESID 29 (N): CA 51.422 51.422 51.645 -0.223 RESID 29 (N): CB 38.385 38.385 39.269 -0.884 RESID 29 (N): H 8.761 8.761 8.904 -0.143 RESID 30 (P): HA 5.220 5.220 4.947 0.273 RESID 30 (P): CA 62.660 62.660 62.583 0.077 RESID 30 (P): CB 32.898 32.898 32.752 0.146 RESID 31 (S): N 116.249 116.249 117.925 -1.676 RESID 31 (S): HA 4.675 4.675 4.925 -0.250 RESID 31 (S): CA 57.027 57.027 56.916 0.112 RESID 31 (S): CB 65.495 65.495 65.268 0.227 RESID 31 (S): H 8.859 8.859 8.953 -0.094 RESID 32 (L): N 123.992 123.992 126.310 -2.318 RESID 32 (L): HA 4.910 4.910 5.039 -0.129 RESID 32 (L): CA 54.226 54.226 53.685 0.541 RESID 32 (L): CB 44.693 44.693 45.142 -0.449 RESID 32 (L): H 7.566 7.566 8.556 -0.990 RESID 33 (S): N 120.489 120.489 123.628 -3.139 RESID 33 (S): HA 4.750 4.750 4.869 -0.119 RESID 33 (S): CA 57.236 57.236 57.119 0.117 RESID 33 (S): CB 65.138 65.138 64.876 0.262 RESID 33 (S): H 8.723 8.723 9.106 -0.383 RESID 34 (V): N 124.737 124.737 126.609 -1.872 RESID 34 (V): HA 5.290 5.290 5.445 -0.155 RESID 34 (V): CA 61.163 61.163 60.725 0.438 RESID 34 (V): CB 33.901 33.901 34.320 -0.419 RESID 34 (V): H 8.296 8.296 8.573 -0.277 RESID 35 (I): N 125.451 125.451 126.798 -1.347 RESID 35 (I): HA 5.040 5.040 4.819 0.221 RESID 35 (I): CA 57.790 57.790 57.802 -0.012 RESID 35 (I): CB 42.244 42.244 41.012 1.232 RESID 35 (I): H 8.920 8.920 8.905 0.015 RESID 36 (P): HA 4.117 4.117 4.374 -0.257 RESID 36 (P): CA 63.249 63.249 62.658 0.591 RESID 36 (P): CB 32.044 32.044 31.663 0.381 RESID 37 (S): N 116.872 116.872 118.344 -1.472 RESID 37 (S): HA 3.672 3.672 4.321 -0.649 RESID 37 (S): CA 60.172 60.172 60.132 0.040 RESID 37 (S): CB 63.252 63.252 63.564 -0.312 RESID 37 (S): H 7.847 7.847 8.713 -0.866 RESID 38 (N): N 117.181 117.181 118.823 -1.642 RESID 38 (N): HA 5.087 5.087 5.158 -0.071 RESID 38 (N): CA 50.363 50.363 50.004 0.359 RESID 38 (N): CB 39.385 39.385 39.989 -0.604 RESID 38 (N): H 7.951 7.951 7.830 0.121 RESID 39 (P): HA 4.227 4.227 4.249 -0.022 RESID 39 (P): CA 64.374 64.374 64.384 -0.010 RESID 39 (P): CB 32.088 32.088 31.832 0.256 RESID 40 (Y): N 118.056 118.056 117.716 0.340 RESID 40 (Y): HA 4.509 4.509 4.382 0.127 RESID 40 (Y): CA 58.814 58.814 60.605 -1.791 RESID 40 (Y): CB 37.907 37.907 37.609 0.298 RESID 40 (Y): H 7.818 7.818 8.052 -0.234 RESID 41 (Q): N 118.923 118.923 118.610 0.313 RESID 41 (Q): HA 4.085 4.085 4.083 0.002 RESID 41 (Q): CA 56.997 56.997 58.436 -1.439 RESID 41 (Q): CB 29.359 29.359 28.014 1.345 RESID 41 (Q): H 7.537 7.537 7.758 -0.221 RESID 42 (E): N 121.556 121.556 117.555 4.001 RESID 42 (E): HA 3.983 3.983 4.152 -0.169 RESID 42 (E): CA 58.700 58.700 58.519 0.181 RESID 42 (E): CB 29.600 29.600 29.056 0.544 RESID 42 (E): H 8.294 8.294 7.783 0.511 RESID 43 (Q): N 117.353 117.353 117.759 -0.406 RESID 43 (Q): HA 4.266 4.266 4.295 -0.029 RESID 43 (Q): CA 56.668 56.668 57.676 -1.008 RESID 43 (Q): CB 29.038 29.038 29.884 -0.845 RESID 43 (Q): H 7.898 7.898 7.553 0.345 RESID 44 (L): N 120.635 120.635 122.574 -1.939 RESID 44 (L): HA 4.365 4.365 4.477 -0.112 RESID 44 (L): CA 54.935 54.935 53.446 1.489 RESID 44 (L): CB 42.453 42.453 40.830 1.623 RESID 44 (L): H 7.613 7.613 8.287 -0.674 RESID 45 (S): N 114.883 114.883 117.793 -2.910 RESID 45 (S): HA 4.273 4.273 4.449 -0.176 RESID 45 (S): CA 59.272 59.272 58.100 1.171 RESID 45 (S): CB 63.636 63.636 62.479 1.157 RESID 45 (S): H 7.696 7.696 7.730 -0.034 RESID 46 (D): N 122.467 122.467 123.301 -0.834 RESID 46 (D): HA 4.762 4.762 4.648 0.114 RESID 46 (D): CA 53.897 53.897 54.943 -1.046 RESID 46 (D): CB 41.083 41.083 41.260 -0.177 RESID 46 (D): H 8.352 8.352 8.149 0.203 RESID 47 (T): N 113.208 113.208 113.407 -0.199 RESID 47 (T): HA 4.708 4.708 4.873 -0.165 RESID 47 (T): CA 59.767 59.767 58.583 1.184 RESID 47 (T): CB 69.342 69.342 69.734 -0.392 RESID 47 (T): H 7.696 7.696 7.608 0.088 RESID 48 (P): HA 4.459 4.459 4.546 -0.087 RESID 48 (P): CA 63.397 63.397 62.809 0.587 RESID 48 (P): CB 32.484 32.484 32.660 -0.176 RESID 49 (L): N 121.960 121.960 122.330 -0.370 RESID 49 (L): HA 4.346 4.346 4.435 -0.089 RESID 49 (L): CA 54.134 54.134 54.223 -0.089 RESID 49 (L): CB 43.308 43.308 42.600 0.708 RESID 49 (L): H 8.114 8.114 8.425 -0.311 RESID 50 (I): N 126.325 126.325 126.121 0.204 RESID 50 (I): HA 4.485 4.485 4.486 -0.001 RESID 50 (I): CA 58.184 58.184 58.534 -0.350 RESID 50 (I): CB 40.050 40.050 39.251 0.799 RESID 50 (I): H 9.351 9.351 9.005 0.346 RESID 51 (P): HA 4.940 4.940 4.955 -0.015 RESID 51 (P): CA 61.995 61.995 61.830 0.165 RESID 51 (P): CB 32.280 32.280 32.334 -0.055 RESID 52 (L): N 121.794 121.794 125.615 -3.821 RESID 52 (L): HA 5.265 5.265 4.563 0.702 RESID 52 (L): CA 54.361 54.361 54.609 -0.248 RESID 52 (L): CB 46.108 46.108 45.442 0.666 RESID 52 (L): H 8.875 8.875 8.902 -0.027 RESID 53 (T): N 118.726 118.726 120.567 -1.841 RESID 53 (T): HA 4.922 4.922 4.829 0.093 RESID 53 (T): CA 62.427 62.427 61.748 0.679 RESID 53 (T): CB 70.731 70.731 69.416 1.315 RESID 53 (T): H 8.827 8.827 8.363 0.464 RESID 54 (I): N 125.500 125.500 128.434 -2.934 RESID 54 (I): HA 4.962 4.962 4.415 0.547 RESID 54 (I): CA 60.527 60.527 60.356 0.171 RESID 54 (I): CB 40.830 40.830 40.130 0.700 RESID 54 (I): H 9.116 9.116 9.028 0.088 RESID 55 (F): N 126.244 126.244 126.169 0.075 RESID 55 (F): HA 5.386 5.386 4.983 0.403 RESID 55 (F): CA 55.759 55.759 57.035 -1.276 RESID 55 (F): CB 41.193 41.193 41.120 0.074 RESID 55 (F): H 9.348 9.348 8.734 0.614 RESID 56 (V): N 123.920 123.920 122.720 1.200 RESID 56 (V): HA 4.614 4.614 4.354 0.260 RESID 56 (V): CA 62.066 62.066 61.616 0.450 RESID 56 (V): CB 32.730 32.730 33.501 -0.771 RESID 56 (V): H 8.424 8.424 8.328 0.096 RESID 57 (G): N 113.280 113.280 114.090 -0.810 RESID 57 (G): CA 44.513 44.513 45.041 -0.528 RESID 57 (G): H 8.483 8.483 8.436 0.047 RESID 58 (E): N 118.539 118.539 119.270 -0.731 RESID 58 (E): HA 4.412 4.412 4.414 -0.002 RESID 58 (E): CA 56.298 56.298 55.173 1.125 RESID 58 (E): CB 31.404 31.404 30.487 0.917 RESID 58 (E): H 8.283 8.283 8.337 -0.054 RESID 59 (N): N 120.870 120.870 118.380 2.490 RESID 59 (N): HA 4.852 4.852 4.376 0.476 RESID 59 (N): CA 53.120 53.120 55.252 -2.132 RESID 59 (N): CB 39.150 39.150 38.721 0.429 RESID 59 (N): H 8.530 8.530 8.655 -0.125 RESID 60 (T): N 114.187 114.187 111.129 3.058 RESID 60 (T): HA 4.358 4.358 3.932 0.426 RESID 60 (T): CA 62.086 62.086 62.803 -0.717 RESID 60 (T): CB 69.713 69.713 66.696 3.017 RESID 60 (T): H 8.161 8.161 8.595 -0.434 RESID 61 (G): N 111.003 111.003 108.007 2.996 RESID 61 (G): CA 45.690 45.690 44.650 1.040 RESID 61 (G): H 8.280 8.280 8.055 0.225 N HA C CA CB H RESID 3 (M): ----- -0.159 ----- 0.762 ----- ----- RESID 4 (E): -0.979 -0.049 ----- 0.006 0.076 -0.126 RESID 5 (M): 1.342 -0.138 ----- 1.102 -0.325 0.104 RESID 6 (P): ----- -0.160 ----- 0.748 0.236 ----- RESID 7 (T): 0.096 0.142 ----- 0.032 0.965 -0.232 RESID 8 (F): -0.728 -0.101 ----- -0.214 -0.738 -0.058 RESID 9 (Y): -2.643 -0.033 ----- 0.126 -0.515 0.007 RESID 10 (L): 0.252 -0.319 ----- 0.946 0.083 0.170 RESID 11 (A): 0.737 -0.395 ----- 0.672 -0.555 -0.092 RESID 12 (L): -1.502 0.134 ----- -0.135 -1.722 -0.766 RESID 13 (H): -2.440 -0.254 ----- 0.005 -0.692 0.038 RESID 14 (G): 0.112 ----- ----- -0.245 ----- 0.366 RESID 15 (G): -2.164 ----- ----- 1.656 ----- 0.783 RESID 16 (Q): -2.222 0.016 ----- -1.401 0.321 -0.692 RESID 17 (T): -1.489 0.158 ----- 1.873 -0.750 0.224 RESID 18 (Y): 4.704 -0.344 ----- 0.402 -1.514 0.904 RESID 19 (H): 0.098 0.822 ----- -1.046 0.345 0.303 RESID 20 (L): -0.351 0.255 ----- -0.045 2.155 0.942 RESID 21 (I): -3.476 0.196 ----- 0.835 1.042 -0.106 RESID 22 (V): 0.792 -0.184 ----- 0.231 -0.175 1.456 RESID 23 (D): -1.779 -0.046 ----- -0.442 0.327 -0.124 RESID 24 (T): -2.398 -0.242 ----- 0.149 -0.240 0.610 RESID 25 (D): -0.494 0.194 ----- -0.238 0.389 -0.160 RESID 26 (S): ----- -0.042 ----- 0.704 0.016 ----- RESID 27 (L): 1.844 0.132 ----- -0.607 -0.409 0.254 RESID 28 (G): 2.781 ----- ----- 0.686 ----- -0.342 RESID 29 (N): 0.827 -0.019 ----- -0.223 -0.884 -0.143 RESID 30 (P): ----- 0.273 ----- 0.077 0.146 ----- RESID 31 (S): -1.676 -0.250 ----- 0.112 0.227 -0.094 RESID 32 (L): -2.318 -0.129 ----- 0.541 -0.449 -0.990 RESID 33 (S): -3.139 -0.119 ----- 0.117 0.262 -0.383 RESID 34 (V): -1.872 -0.155 ----- 0.438 -0.419 -0.277 RESID 35 (I): -1.347 0.221 ----- -0.012 1.232 0.015 RESID 36 (P): ----- -0.257 ----- 0.591 0.381 ----- RESID 37 (S): -1.472 -0.649 ----- 0.040 -0.312 -0.866 RESID 38 (N): -1.642 -0.071 ----- 0.359 -0.604 0.121 RESID 39 (P): ----- -0.022 ----- -0.010 0.256 ----- RESID 40 (Y): 0.340 0.127 ----- -1.791 0.298 -0.234 RESID 41 (Q): 0.313 0.002 ----- -1.439 1.345 -0.221 RESID 42 (E): 4.001 -0.169 ----- 0.181 0.544 0.511 RESID 43 (Q): -0.406 -0.029 ----- -1.008 -0.845 0.345 RESID 44 (L): -1.939 -0.112 ----- 1.489 1.623 -0.674 RESID 45 (S): -2.910 -0.176 ----- 1.171 1.157 -0.034 RESID 46 (D): -0.834 0.114 ----- -1.046 -0.177 0.203 RESID 47 (T): -0.199 -0.165 ----- 1.184 -0.392 0.088 RESID 48 (P): ----- -0.087 ----- 0.587 -0.176 ----- RESID 49 (L): -0.370 -0.089 ----- -0.089 0.708 -0.311 RESID 50 (I): 0.204 -0.001 ----- -0.350 0.799 0.346 RESID 51 (P): ----- -0.015 ----- 0.165 -0.055 ----- RESID 52 (L): -3.821 0.702 ----- -0.248 0.666 -0.027 RESID 53 (T): -1.841 0.093 ----- 0.679 1.315 0.464 RESID 54 (I): -2.934 0.547 ----- 0.171 0.700 0.088 RESID 55 (F): 0.075 0.403 ----- -1.276 0.074 0.614 RESID 56 (V): 1.200 0.260 ----- 0.450 -0.771 0.096 RESID 57 (G): -0.810 ----- ----- -0.528 ----- 0.047 RESID 58 (E): -0.731 -0.002 ----- 1.125 0.917 -0.054 RESID 59 (N): 2.490 0.476 ----- -2.132 0.429 -0.125 RESID 60 (T): 3.058 0.426 ----- -0.717 3.017 -0.434 RESID 61 (G): 2.996 ----- ----- 1.040 ----- 0.225 DATA CS_STAT_INFO N RMS: 1.972 ppm Count: 51 Average Difference: 0.484 +/- 1.931 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 65 Average Difference: -0.036 +/- 0.292 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: 0.818 ppm Count: 60 Average Difference: -0.114 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 54 Average Difference: -0.167 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 51 Average Difference: -0.034 +/- 0.459 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.391 4.391 4.703 -0.312 RESID 2 (A): CA 52.919 52.919 52.066 0.852 RESID 2 (A): CB 19.616 19.616 17.630 1.986 RESID 3 (M): HA 4.488 4.488 4.797 -0.309 RESID 3 (M): CA 55.738 55.738 54.680 1.058 RESID 4 (E): N 121.531 121.531 122.329 -0.798 RESID 4 (E): HA 4.365 4.365 4.598 -0.233 RESID 4 (E): CA 56.625 56.625 56.225 0.400 RESID 4 (E): CB 30.398 30.398 31.102 -0.704 RESID 4 (E): H 8.288 8.288 8.527 -0.239 RESID 5 (M): N 121.777 121.777 120.994 0.783 RESID 5 (M): HA 4.877 4.877 5.030 -0.153 RESID 5 (M): CA 53.509 53.509 52.653 0.856 RESID 5 (M): CB 33.467 33.467 33.340 0.127 RESID 5 (M): H 8.139 8.139 8.218 -0.079 RESID 6 (P): HA 4.335 4.335 4.229 0.106 RESID 6 (P): CA 63.752 63.752 63.909 -0.157 RESID 6 (P): CB 31.890 31.890 31.709 0.181 RESID 7 (T): N 117.518 117.518 118.798 -1.280 RESID 7 (T): HA 4.882 4.882 4.657 0.225 RESID 7 (T): CA 61.507 61.507 61.647 -0.140 RESID 7 (T): CB 71.440 71.440 70.350 1.090 RESID 7 (T): H 7.598 7.598 7.828 -0.230 RESID 8 (F): N 123.123 123.123 125.980 -2.857 RESID 8 (F): HA 4.688 4.688 4.777 -0.089 RESID 8 (F): CA 56.645 56.645 56.742 -0.097 RESID 8 (F): CB 42.383 42.383 43.244 -0.861 RESID 8 (F): H 8.939 8.939 9.080 -0.141 RESID 9 (Y): N 122.356 122.356 125.019 -2.663 RESID 9 (Y): HA 5.334 5.334 5.294 0.040 RESID 9 (Y): CA 56.921 56.921 56.814 0.107 RESID 9 (Y): CB 40.008 40.008 40.444 -0.436 RESID 9 (Y): H 8.503 8.503 8.491 0.012 RESID 10 (L): N 124.441 124.441 124.264 0.177 RESID 10 (L): HA 4.687 4.687 4.984 -0.297 RESID 10 (L): CA 53.736 53.736 52.783 0.953 RESID 10 (L): CB 46.193 46.193 46.044 0.150 RESID 10 (L): H 8.716 8.716 8.564 0.152 RESID 11 (A): N 123.556 123.556 122.786 0.770 RESID 11 (A): HA 4.906 4.906 5.273 -0.367 RESID 11 (A): CA 51.631 51.631 50.906 0.725 RESID 11 (A): CB 20.073 20.073 20.524 -0.451 RESID 11 (A): H 8.104 8.104 8.197 -0.093 RESID 12 (L): N 121.796 121.796 123.271 -1.475 RESID 12 (L): HA 4.502 4.502 4.392 0.110 RESID 12 (L): CA 53.050 53.050 53.103 -0.053 RESID 12 (L): CB 43.624 43.624 45.116 -1.492 RESID 12 (L): H 8.004 8.004 8.679 -0.675 RESID 13 (H): N 118.912 118.912 121.572 -2.660 RESID 13 (H): HA 4.758 4.758 5.019 -0.261 RESID 13 (H): CA 56.865 56.865 56.949 -0.083 RESID 13 (H): CB 29.731 29.731 30.187 -0.456 RESID 13 (H): H 8.659 8.659 8.429 0.230 RESID 14 (G): N 111.509 111.509 112.482 -0.973 RESID 14 (G): CA 46.332 46.332 46.575 -0.243 RESID 14 (G): H 8.880 8.880 8.771 0.109 RESID 15 (G): N 111.541 111.541 113.428 -1.887 RESID 15 (G): CA 46.391 46.391 44.790 1.601 RESID 15 (G): H 9.276 9.276 8.631 0.645 RESID 16 (Q): N 118.322 118.322 120.634 -2.312 RESID 16 (Q): HA 4.499 4.499 4.498 0.001 RESID 16 (Q): CA 54.139 54.139 55.334 -1.195 RESID 16 (Q): CB 30.522 30.522 30.465 0.057 RESID 16 (Q): H 7.376 7.376 8.032 -0.656 RESID 17 (T): N 117.250 117.250 118.324 -1.074 RESID 17 (T): HA 4.662 4.662 4.555 0.107 RESID 17 (T): CA 63.671 63.671 61.784 1.887 RESID 17 (T): CB 68.939 68.939 69.963 -1.024 RESID 17 (T): H 8.379 8.379 8.185 0.194 RESID 18 (Y): N 127.800 127.800 122.906 4.894 RESID 18 (Y): HA 4.737 4.737 5.000 -0.263 RESID 18 (Y): CA 57.312 57.312 56.999 0.313 RESID 18 (Y): CB 41.411 41.411 42.928 -1.517 RESID 18 (Y): H 9.556 9.556 8.668 0.888 RESID 19 (H): N 121.884 121.884 121.640 0.244 RESID 19 (H): HA 5.579 5.579 4.738 0.841 RESID 19 (H): CA 54.290 54.290 55.156 -0.866 RESID 19 (H): CB 31.704 31.704 31.315 0.389 RESID 19 (H): H 9.676 9.676 9.316 0.360 RESID 20 (L): N 127.685 127.685 128.568 -0.883 RESID 20 (L): HA 5.434 5.434 5.156 0.278 RESID 20 (L): CA 54.056 54.056 54.137 -0.081 RESID 20 (L): CB 45.997 45.997 43.781 2.216 RESID 20 (L): H 9.590 9.590 8.670 0.920 RESID 21 (I): N 125.555 125.555 129.305 -3.750 RESID 21 (I): HA 4.642 4.642 4.423 0.219 RESID 21 (I): CA 61.529 61.529 60.689 0.840 RESID 21 (I): CB 42.522 42.522 41.405 1.117 RESID 21 (I): H 8.791 8.791 9.103 -0.312 RESID 22 (V): N 128.302 128.302 127.059 1.243 RESID 22 (V): HA 5.014 5.014 5.156 -0.142 RESID 22 (V): CA 59.804 59.804 59.860 -0.056 RESID 22 (V): CB 33.977 33.977 34.298 -0.321 RESID 22 (V): H 9.741 9.741 8.237 1.504 RESID 23 (D): N 126.317 126.317 126.648 -0.331 RESID 23 (D): HA 4.958 4.958 5.034 -0.076 RESID 23 (D): CA 52.823 52.823 53.088 -0.265 RESID 23 (D): CB 44.752 44.752 44.855 -0.103 RESID 23 (D): H 8.595 8.595 8.735 -0.140 RESID 24 (T): N 111.217 111.217 112.851 -1.634 RESID 24 (T): HA 5.053 5.053 5.185 -0.132 RESID 24 (T): CA 60.370 60.370 60.177 0.193 RESID 24 (T): CB 71.606 71.606 71.500 0.106 RESID 24 (T): H 8.769 8.769 8.267 0.502 RESID 25 (D): N 122.678 122.678 124.513 -1.835 RESID 25 (D): HA 4.815 4.815 4.634 0.181 RESID 25 (D): CA 52.701 52.701 53.373 -0.673 RESID 25 (D): CB 41.548 41.548 42.059 -0.511 RESID 25 (D): H 8.351 8.351 8.866 -0.515 RESID 26 (S): HA 4.273 4.273 4.305 -0.032 RESID 26 (S): CA 61.172 61.172 60.539 0.633 RESID 26 (S): CB 63.171 63.171 63.088 0.083 RESID 27 (L): N 121.798 121.798 119.174 2.624 RESID 27 (L): HA 4.530 4.530 4.362 0.168 RESID 27 (L): CA 54.639 54.639 55.287 -0.648 RESID 27 (L): CB 42.333 42.333 42.547 -0.214 RESID 27 (L): H 8.031 8.031 8.427 -0.396 RESID 28 (G): N 107.680 107.680 104.555 3.125 RESID 28 (G): CA 45.241 45.241 44.490 0.751 RESID 28 (G): H 8.053 8.053 7.805 0.248 RESID 29 (N): N 121.531 121.531 120.722 0.809 RESID 29 (N): HA 5.084 5.084 5.189 -0.105 RESID 29 (N): CA 51.422 51.422 51.707 -0.285 RESID 29 (N): CB 38.385 38.385 39.449 -1.064 RESID 29 (N): H 8.761 8.761 9.244 -0.483 RESID 30 (P): HA 5.220 5.220 5.349 -0.129 RESID 30 (P): CA 62.660 62.660 62.641 0.019 RESID 30 (P): CB 32.898 32.898 32.666 0.232 RESID 31 (S): N 116.249 116.249 116.777 -0.528 RESID 31 (S): HA 4.675 4.675 4.909 -0.234 RESID 31 (S): CA 57.027 57.027 57.169 -0.142 RESID 31 (S): CB 65.495 65.495 64.581 0.915 RESID 31 (S): H 8.859 8.859 8.966 -0.107 RESID 32 (L): N 123.992 123.992 126.387 -2.395 RESID 32 (L): HA 4.910 4.910 5.093 -0.183 RESID 32 (L): CA 54.226 54.226 53.798 0.428 RESID 32 (L): CB 44.693 44.693 44.954 -0.261 RESID 32 (L): H 7.566 7.566 8.394 -0.828 RESID 33 (S): N 120.489 120.489 121.908 -1.419 RESID 33 (S): HA 4.750 4.750 4.812 -0.062 RESID 33 (S): CA 57.236 57.236 57.240 -0.004 RESID 33 (S): CB 65.138 65.138 64.656 0.482 RESID 33 (S): H 8.723 8.723 9.133 -0.410 RESID 34 (V): N 124.737 124.737 127.471 -2.734 RESID 34 (V): HA 5.290 5.290 5.396 -0.106 RESID 34 (V): CA 61.163 61.163 60.464 0.699 RESID 34 (V): CB 33.901 33.901 34.334 -0.433 RESID 34 (V): H 8.296 8.296 8.543 -0.247 RESID 35 (I): N 125.451 125.451 126.911 -1.460 RESID 35 (I): HA 5.040 5.040 4.809 0.231 RESID 35 (I): CA 57.790 57.790 57.826 -0.036 RESID 35 (I): CB 42.244 42.244 41.161 1.083 RESID 35 (I): H 8.920 8.920 8.892 0.028 RESID 36 (P): HA 4.117 4.117 4.297 -0.180 RESID 36 (P): CA 63.249 63.249 62.728 0.521 RESID 36 (P): CB 32.044 32.044 31.700 0.344 RESID 37 (S): N 116.872 116.872 118.613 -1.741 RESID 37 (S): HA 3.672 3.672 4.215 -0.543 RESID 37 (S): CA 60.172 60.172 59.798 0.374 RESID 37 (S): CB 63.252 63.252 63.619 -0.367 RESID 37 (S): H 7.847 7.847 8.576 -0.729 RESID 38 (N): N 117.181 117.181 119.190 -2.009 RESID 38 (N): HA 5.087 5.087 5.173 -0.086 RESID 38 (N): CA 50.363 50.363 50.352 0.011 RESID 38 (N): CB 39.385 39.385 40.577 -1.192 RESID 38 (N): H 7.951 7.951 7.564 0.387 RESID 39 (P): HA 4.227 4.227 4.353 -0.126 RESID 39 (P): CA 64.374 64.374 64.085 0.289 RESID 39 (P): CB 32.088 32.088 31.802 0.286 RESID 40 (Y): N 118.056 118.056 118.764 -0.708 RESID 40 (Y): HA 4.509 4.509 4.300 0.209 RESID 40 (Y): CA 58.814 58.814 61.584 -2.770 RESID 40 (Y): CB 37.907 37.907 37.724 0.183 RESID 40 (Y): H 7.818 7.818 7.401 0.417 RESID 41 (Q): N 118.923 118.923 118.655 0.268 RESID 41 (Q): HA 4.085 4.085 4.178 -0.093 RESID 41 (Q): CA 56.997 56.997 58.684 -1.687 RESID 41 (Q): CB 29.359 29.359 28.451 0.908 RESID 41 (Q): H 7.537 7.537 8.385 -0.848 RESID 42 (E): N 121.556 121.556 118.210 3.346 RESID 42 (E): HA 3.983 3.983 4.118 -0.135 RESID 42 (E): CA 58.700 58.700 58.685 0.015 RESID 42 (E): CB 29.600 29.600 29.299 0.301 RESID 42 (E): H 8.294 8.294 7.840 0.454 RESID 43 (Q): N 117.353 117.353 116.819 0.534 RESID 43 (Q): HA 4.266 4.266 4.297 -0.031 RESID 43 (Q): CA 56.668 56.668 57.567 -0.899 RESID 43 (Q): CB 29.038 29.038 29.460 -0.422 RESID 43 (Q): H 7.898 7.898 7.536 0.362 RESID 44 (L): N 120.635 120.635 123.665 -3.030 RESID 44 (L): HA 4.365 4.365 4.542 -0.177 RESID 44 (L): CA 54.935 54.935 53.510 1.425 RESID 44 (L): CB 42.453 42.453 40.977 1.476 RESID 44 (L): H 7.613 7.613 8.266 -0.653 RESID 45 (S): N 114.883 114.883 117.605 -2.722 RESID 45 (S): HA 4.273 4.273 4.429 -0.156 RESID 45 (S): CA 59.272 59.272 58.398 0.875 RESID 45 (S): CB 63.636 63.636 62.267 1.369 RESID 45 (S): H 7.696 7.696 7.721 -0.025 RESID 46 (D): N 122.467 122.467 124.534 -2.067 RESID 46 (D): HA 4.762 4.762 4.728 0.034 RESID 46 (D): CA 53.897 53.897 54.992 -1.095 RESID 46 (D): CB 41.083 41.083 41.597 -0.514 RESID 46 (D): H 8.352 8.352 8.040 0.312 RESID 47 (T): N 113.208 113.208 113.299 -0.091 RESID 47 (T): HA 4.708 4.708 4.782 -0.074 RESID 47 (T): CA 59.767 59.767 58.478 1.289 RESID 47 (T): CB 69.342 69.342 69.471 -0.129 RESID 47 (T): H 7.696 7.696 7.606 0.090 RESID 48 (P): HA 4.459 4.459 4.572 -0.113 RESID 48 (P): CA 63.397 63.397 62.804 0.593 RESID 48 (P): CB 32.484 32.484 32.680 -0.196 RESID 49 (L): N 121.960 121.960 121.953 0.007 RESID 49 (L): HA 4.346 4.346 4.742 -0.396 RESID 49 (L): CA 54.134 54.134 53.945 0.189 RESID 49 (L): CB 43.308 43.308 43.136 0.172 RESID 49 (L): H 8.114 8.114 8.416 -0.302 RESID 50 (I): N 126.325 126.325 125.332 0.993 RESID 50 (I): HA 4.485 4.485 4.555 -0.070 RESID 50 (I): CA 58.184 58.184 58.190 -0.006 RESID 50 (I): CB 40.050 40.050 39.693 0.357 RESID 50 (I): H 9.351 9.351 8.943 0.408 RESID 51 (P): HA 4.940 4.940 4.757 0.183 RESID 51 (P): CA 61.995 61.995 62.179 -0.184 RESID 51 (P): CB 32.280 32.280 32.115 0.165 RESID 52 (L): N 121.794 121.794 126.329 -4.535 RESID 52 (L): HA 5.265 5.265 4.519 0.746 RESID 52 (L): CA 54.361 54.361 54.494 -0.133 RESID 52 (L): CB 46.108 46.108 45.449 0.659 RESID 52 (L): H 8.875 8.875 8.880 -0.005 RESID 53 (T): N 118.726 118.726 119.968 -1.242 RESID 53 (T): HA 4.922 4.922 4.897 0.025 RESID 53 (T): CA 62.427 62.427 61.761 0.666 RESID 53 (T): CB 70.731 70.731 69.335 1.396 RESID 53 (T): H 8.827 8.827 8.348 0.479 RESID 54 (I): N 125.500 125.500 127.839 -2.339 RESID 54 (I): HA 4.962 4.962 4.408 0.554 RESID 54 (I): CA 60.527 60.527 60.381 0.146 RESID 54 (I): CB 40.830 40.830 39.993 0.837 RESID 54 (I): H 9.116 9.116 9.050 0.066 RESID 55 (F): N 126.244 126.244 126.303 -0.059 RESID 55 (F): HA 5.386 5.386 5.703 -0.317 RESID 55 (F): CA 55.759 55.759 56.515 -0.756 RESID 55 (F): CB 41.193 41.193 41.349 -0.156 RESID 55 (F): H 9.348 9.348 8.797 0.551 RESID 56 (V): N 123.920 123.920 124.791 -0.871 RESID 56 (V): HA 4.614 4.614 4.154 0.460 RESID 56 (V): CA 62.066 62.066 62.048 0.018 RESID 56 (V): CB 32.730 32.730 33.074 -0.344 RESID 56 (V): H 8.424 8.424 8.560 -0.136 RESID 57 (G): N 113.280 113.280 114.362 -1.082 RESID 57 (G): CA 44.513 44.513 44.760 -0.247 RESID 57 (G): H 8.483 8.483 8.413 0.070 RESID 58 (E): N 118.539 118.539 121.147 -2.608 RESID 58 (E): HA 4.412 4.412 4.196 0.216 RESID 58 (E): CA 56.298 56.298 55.727 0.571 RESID 58 (E): CB 31.404 31.404 29.541 1.863 RESID 58 (E): H 8.283 8.283 8.621 -0.338 RESID 59 (N): N 120.870 120.870 120.992 -0.122 RESID 59 (N): HA 4.852 4.852 4.658 0.194 RESID 59 (N): CA 53.120 53.120 52.995 0.125 RESID 59 (N): CB 39.150 39.150 37.492 1.658 RESID 59 (N): H 8.530 8.530 8.123 0.407 RESID 60 (T): N 114.187 114.187 116.161 -1.974 RESID 60 (T): HA 4.358 4.358 4.425 -0.067 RESID 60 (T): CA 62.086 62.086 62.234 -0.148 RESID 60 (T): CB 69.713 69.713 69.341 0.372 RESID 60 (T): H 8.161 8.161 8.017 0.144 RESID 61 (G): N 111.003 111.003 110.106 0.897 RESID 61 (G): CA 45.690 45.690 45.376 0.314 RESID 61 (G): H 8.280 8.280 7.621 0.659 N HA C CA CB H RESID 3 (M): ----- -0.309 ----- 1.058 ----- ----- RESID 4 (E): -0.798 -0.233 ----- 0.400 -0.704 -0.239 RESID 5 (M): 0.783 -0.153 ----- 0.856 0.127 -0.079 RESID 6 (P): ----- 0.106 ----- -0.157 0.181 ----- RESID 7 (T): -1.280 0.225 ----- -0.140 1.090 -0.230 RESID 8 (F): -2.857 -0.089 ----- -0.097 -0.861 -0.141 RESID 9 (Y): -2.663 0.040 ----- 0.107 -0.436 0.012 RESID 10 (L): 0.177 -0.297 ----- 0.953 0.150 0.152 RESID 11 (A): 0.770 -0.367 ----- 0.725 -0.451 -0.093 RESID 12 (L): -1.475 0.110 ----- -0.053 -1.492 -0.675 RESID 13 (H): -2.660 -0.261 ----- -0.083 -0.456 0.230 RESID 14 (G): -0.973 ----- ----- -0.243 ----- 0.109 RESID 15 (G): -1.887 ----- ----- 1.601 ----- 0.645 RESID 16 (Q): -2.312 0.001 ----- -1.195 0.057 -0.656 RESID 17 (T): -1.074 0.107 ----- 1.887 -1.024 0.194 RESID 18 (Y): 4.894 -0.263 ----- 0.313 -1.517 0.888 RESID 19 (H): 0.244 0.841 ----- -0.866 0.389 0.360 RESID 20 (L): -0.883 0.278 ----- -0.081 2.216 0.920 RESID 21 (I): -3.750 0.219 ----- 0.840 1.117 -0.312 RESID 22 (V): 1.243 -0.142 ----- -0.056 -0.321 1.504 RESID 23 (D): -0.331 -0.076 ----- -0.265 -0.103 -0.140 RESID 24 (T): -1.634 -0.132 ----- 0.193 0.106 0.502 RESID 25 (D): -1.835 0.181 ----- -0.673 -0.511 -0.515 RESID 26 (S): ----- -0.032 ----- 0.633 0.083 ----- RESID 27 (L): 2.624 0.168 ----- -0.648 -0.214 -0.396 RESID 28 (G): 3.125 ----- ----- 0.751 ----- 0.248 RESID 29 (N): 0.809 -0.105 ----- -0.285 -1.064 -0.483 RESID 30 (P): ----- -0.129 ----- 0.019 0.232 ----- RESID 31 (S): -0.528 -0.234 ----- -0.142 0.915 -0.107 RESID 32 (L): -2.395 -0.183 ----- 0.428 -0.261 -0.828 RESID 33 (S): -1.419 -0.062 ----- -0.004 0.482 -0.410 RESID 34 (V): -2.734 -0.106 ----- 0.699 -0.433 -0.247 RESID 35 (I): -1.460 0.231 ----- -0.036 1.083 0.028 RESID 36 (P): ----- -0.180 ----- 0.521 0.344 ----- RESID 37 (S): -1.741 -0.543 ----- 0.374 -0.367 -0.729 RESID 38 (N): -2.009 -0.086 ----- 0.011 -1.192 0.387 RESID 39 (P): ----- -0.126 ----- 0.289 0.286 ----- RESID 40 (Y): -0.708 0.209 ----- -2.770 0.183 0.417 RESID 41 (Q): 0.268 -0.093 ----- -1.687 0.908 -0.848 RESID 42 (E): 3.346 -0.135 ----- 0.015 0.301 0.454 RESID 43 (Q): 0.534 -0.031 ----- -0.899 -0.422 0.362 RESID 44 (L): -3.030 -0.177 ----- 1.425 1.476 -0.653 RESID 45 (S): -2.722 -0.156 ----- 0.875 1.369 -0.025 RESID 46 (D): -2.067 0.034 ----- -1.095 -0.514 0.312 RESID 47 (T): -0.091 -0.074 ----- 1.289 -0.129 0.090 RESID 48 (P): ----- -0.113 ----- 0.593 -0.196 ----- RESID 49 (L): 0.007 -0.396 ----- 0.189 0.172 -0.302 RESID 50 (I): 0.993 -0.070 ----- -0.006 0.357 0.408 RESID 51 (P): ----- 0.183 ----- -0.184 0.165 ----- RESID 52 (L): -4.535 0.746 ----- -0.133 0.659 -0.005 RESID 53 (T): -1.242 0.025 ----- 0.666 1.396 0.479 RESID 54 (I): -2.339 0.554 ----- 0.146 0.837 0.066 RESID 55 (F): -0.059 -0.317 ----- -0.756 -0.156 0.551 RESID 56 (V): -0.871 0.460 ----- 0.018 -0.344 -0.136 RESID 57 (G): -1.082 ----- ----- -0.247 ----- 0.070 RESID 58 (E): -2.608 0.216 ----- 0.571 1.863 -0.338 RESID 59 (N): -0.122 0.194 ----- 0.125 1.658 0.407 RESID 60 (T): -1.974 -0.067 ----- -0.148 0.372 0.144 RESID 61 (G): 0.897 ----- ----- 0.314 ----- 0.659 DATA CS_STAT_INFO N RMS: 1.993 ppm Count: 51 Average Difference: 0.812 +/- 1.838 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 65 Average Difference: -0.016 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 60 Average Difference: -0.113 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 54 Average Difference: -0.174 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 51 Average Difference: -0.039 +/- 0.480 ppm