For BMRB entry 18737: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 123.288 -0.880 RESID 2 (Q): H 8.945 8.945 8.456 0.489 RESID 3 (I): N 114.615 114.615 116.389 -1.774 RESID 3 (I): H 8.299 8.299 8.054 0.245 RESID 4 (F): N 118.379 118.379 121.986 -3.607 RESID 4 (F): H 8.579 8.579 8.988 -0.409 RESID 5 (V): N 120.954 120.954 122.948 -1.994 RESID 5 (V): H 9.296 9.296 8.977 0.319 RESID 6 (K): N 127.447 127.447 128.934 -1.487 RESID 6 (K): H 8.879 8.879 8.347 0.532 RESID 7 (T): N 115.299 115.299 114.639 0.660 RESID 7 (T): H 8.744 8.744 7.939 0.805 RESID 8 (L): N 120.685 120.685 120.945 -0.260 RESID 8 (L): H 9.034 9.034 9.010 0.024 RESID 9 (T): N 105.749 105.749 111.366 -5.617 RESID 9 (T): H 7.669 7.669 7.570 0.099 RESID 10 (G): N 108.810 108.810 108.445 0.365 RESID 10 (G): H 7.833 7.833 7.550 0.283 RESID 11 (K): N 121.383 121.383 121.656 -0.273 RESID 11 (K): H 7.259 7.259 7.796 -0.537 RESID 12 (T): N 120.278 120.278 118.535 1.743 RESID 12 (T): H 8.651 8.651 8.246 0.405 RESID 13 (I): N 127.477 127.477 126.824 0.653 RESID 13 (I): H 9.540 9.540 8.510 1.030 RESID 14 (T): N 121.613 121.613 118.083 3.530 RESID 14 (T): H 8.750 8.750 8.430 0.320 RESID 15 (L): N 124.946 124.946 122.204 2.742 RESID 15 (L): H 8.729 8.729 8.297 0.432 RESID 16 (E): N 122.227 122.227 124.459 -2.232 RESID 16 (E): H 8.141 8.141 8.447 -0.306 RESID 17 (V): N 117.285 117.285 120.956 -3.671 RESID 17 (V): H 8.941 8.941 7.881 1.060 RESID 18 (E): N 118.997 118.997 125.574 -6.577 RESID 18 (E): H 8.659 8.659 8.448 0.211 RESID 20 (S): N 103.080 103.080 110.699 -7.619 RESID 20 (S): H 7.035 7.035 8.207 -1.172 RESID 21 (D): N 123.134 123.134 123.992 -0.858 RESID 21 (D): H 8.003 8.003 7.559 0.444 RESID 22 (T): N 108.684 108.684 112.324 -3.640 RESID 22 (T): H 7.893 7.893 8.125 -0.232 RESID 23 (I): N 120.936 120.936 123.990 -3.054 RESID 23 (I): H 8.543 8.543 8.965 -0.422 RESID 24 (E): N 120.830 120.830 120.193 0.637 RESID 24 (E): H 9.760 9.760 8.101 1.659 RESID 25 (N): N 121.026 121.026 117.720 3.306 RESID 25 (N): H 7.927 7.927 7.542 0.385 RESID 26 (V): N 121.828 121.828 120.335 1.493 RESID 26 (V): H 8.103 8.103 8.057 0.046 RESID 27 (K): N 118.641 118.641 119.319 -0.678 RESID 27 (K): H 8.577 8.577 8.102 0.475 RESID 28 (A): N 123.566 123.566 122.129 1.437 RESID 28 (A): H 8.055 8.055 7.665 0.390 RESID 29 (K): N 119.910 119.910 119.229 0.681 RESID 29 (K): H 7.873 7.873 7.742 0.131 RESID 30 (I): N 120.937 120.937 119.877 1.060 RESID 30 (I): H 8.262 8.262 8.194 0.068 RESID 31 (Q): N 123.250 123.250 119.418 3.832 RESID 31 (Q): H 8.572 8.572 8.219 0.353 RESID 32 (D): N 119.468 119.468 118.767 0.701 RESID 32 (D): H 8.052 8.052 7.645 0.407 RESID 33 (K): N 115.157 115.157 119.035 -3.878 RESID 33 (K): H 7.447 7.447 7.471 -0.024 RESID 34 (E): N 113.856 113.856 117.349 -3.493 RESID 34 (E): H 8.719 8.719 8.264 0.455 RESID 35 (G): N 108.551 108.551 107.360 1.191 RESID 35 (G): H 8.507 8.507 7.748 0.759 RESID 36 (I): N 119.943 119.943 117.520 2.423 RESID 36 (I): H 6.147 6.147 7.645 -1.498 RESID 39 (D): N 113.228 113.228 116.480 -3.252 RESID 39 (D): H 8.540 8.540 8.705 -0.165 RESID 40 (Q): N 116.604 116.604 116.402 0.202 RESID 40 (Q): H 7.761 7.761 7.455 0.306 RESID 41 (Q): N 117.236 117.236 119.370 -2.134 RESID 41 (Q): H 7.438 7.438 7.323 0.115 RESID 42 (R): N 122.253 122.253 122.892 -0.639 RESID 42 (R): H 8.381 8.381 8.234 0.147 RESID 43 (L): N 123.939 123.939 126.568 -2.629 RESID 43 (L): H 8.873 8.873 8.799 0.074 RESID 44 (I): N 122.126 122.126 123.821 -1.695 RESID 44 (I): H 9.147 9.147 9.073 0.074 RESID 45 (F): N 125.527 125.527 126.691 -1.164 RESID 45 (F): H 8.895 8.895 9.088 -0.193 RESID 46 (A): N 132.646 132.646 129.612 3.034 RESID 46 (A): H 9.033 9.033 8.577 0.456 RESID 47 (G): N 102.802 102.802 102.902 -0.100 RESID 47 (G): H 8.265 8.265 8.347 -0.082 RESID 48 (K): N 121.141 121.141 121.940 -0.799 RESID 48 (K): H 7.956 7.956 7.686 0.270 RESID 49 (Q): N 122.737 122.737 122.420 0.317 RESID 49 (Q): H 8.693 8.693 8.493 0.200 RESID 50 (L): N 125.580 125.580 124.873 0.707 RESID 50 (L): H 8.575 8.575 8.243 0.332 RESID 51 (E): N 122.984 122.984 123.583 -0.599 RESID 51 (E): H 8.406 8.406 8.342 0.064 RESID 52 (D): N 120.142 120.142 127.675 -7.533 RESID 52 (D): H 8.163 8.163 8.818 -0.655 RESID 53 (G): N 108.221 108.221 104.583 3.638 RESID 53 (G): H 8.290 8.290 8.391 -0.101 RESID 54 (R): N 119.053 119.053 120.424 -1.371 RESID 54 (R): H 7.487 7.487 8.019 -0.532 RESID 55 (T): N 108.479 108.479 111.225 -2.746 RESID 55 (T): H 8.833 8.833 8.690 0.143 RESID 56 (L): N 117.731 117.731 122.192 -4.461 RESID 56 (L): H 8.141 8.141 8.678 -0.537 RESID 57 (S): N 113.175 113.175 115.134 -1.959 RESID 57 (S): H 8.493 8.493 8.027 0.466 RESID 58 (D): N 124.176 124.176 123.704 0.472 RESID 58 (D): H 7.937 7.937 8.294 -0.357 RESID 59 (Y): N 115.426 115.426 115.269 0.157 RESID 59 (Y): H 7.264 7.264 7.680 -0.416 RESID 60 (N): N 115.641 115.641 117.596 -1.955 RESID 60 (N): H 8.155 8.155 7.637 0.518 RESID 61 (I): N 118.537 118.537 120.767 -2.230 RESID 61 (I): H 7.229 7.229 8.300 -1.071 RESID 62 (Q): N 124.612 124.612 125.843 -1.231 RESID 62 (Q): H 7.632 7.632 8.237 -0.605 RESID 63 (K): N 120.190 120.190 119.927 0.263 RESID 63 (K): H 8.495 8.495 8.586 -0.091 RESID 64 (E): N 114.252 114.252 119.167 -4.915 RESID 64 (E): H 9.302 9.302 8.450 0.852 RESID 65 (S): N 114.586 114.586 113.086 1.500 RESID 65 (S): H 7.654 7.654 7.406 0.248 RESID 66 (T): N 117.176 117.176 117.327 -0.151 RESID 66 (T): H 8.735 8.735 8.645 0.090 RESID 67 (L): N 127.152 127.152 130.606 -3.454 RESID 67 (L): H 9.359 9.359 9.115 0.244 RESID 68 (H): N 118.492 118.492 124.869 -6.377 RESID 68 (H): H 9.111 9.111 8.622 0.489 RESID 69 (L): N 125.249 125.249 131.163 -5.914 RESID 69 (L): H 8.721 8.721 8.151 0.570 RESID 70 (V): N 126.564 126.564 128.191 -1.627 RESID 70 (V): H 9.191 9.191 8.877 0.314 RESID 71 (L): N 123.127 123.127 126.548 -3.421 RESID 71 (L): H 8.065 8.065 8.345 -0.280 RESID 72 (R): N 123.576 123.576 124.269 -0.693 RESID 72 (R): H 8.737 8.737 8.865 -0.128 RESID 73 (L): N 123.544 123.544 124.634 -1.090 RESID 73 (L): H 8.288 8.288 8.526 -0.238 RESID 74 (R): N 121.620 121.620 125.378 -3.758 RESID 74 (R): H 8.486 8.486 8.281 0.205 RESID 75 (G): N 109.865 109.865 108.670 1.195 RESID 75 (G): H 8.479 8.479 8.178 0.301 N HA C CA CB H RESID 3 (I): -1.774 ----- ----- ----- ----- 0.245 RESID 4 (F): -3.607 ----- ----- ----- ----- -0.409 RESID 5 (V): -1.994 ----- ----- ----- ----- 0.319 RESID 6 (K): -1.487 ----- ----- ----- ----- 0.532 RESID 7 (T): 0.660 ----- ----- ----- ----- 0.805 RESID 8 (L): -0.260 ----- ----- ----- ----- 0.024 RESID 9 (T): -5.617 ----- ----- ----- ----- 0.099 RESID 10 (G): 0.365 ----- ----- ----- ----- 0.283 RESID 11 (K): -0.273 ----- ----- ----- ----- -0.537 RESID 12 (T): 1.743 ----- ----- ----- ----- 0.405 RESID 13 (I): 0.653 ----- ----- ----- ----- 1.030 RESID 14 (T): 3.530 ----- ----- ----- ----- 0.320 RESID 15 (L): 2.742 ----- ----- ----- ----- 0.432 RESID 16 (E): -2.232 ----- ----- ----- ----- -0.306 RESID 17 (V): -3.671 ----- ----- ----- ----- 1.060 RESID 18 (E): -6.577 ----- ----- ----- ----- 0.211 RESID 20 (S): -7.619 ----- ----- ----- ----- -1.172 RESID 21 (D): -0.858 ----- ----- ----- ----- 0.444 RESID 22 (T): -3.640 ----- ----- ----- ----- -0.232 RESID 23 (I): -3.054 ----- ----- ----- ----- -0.422 RESID 24 (E): 0.637 ----- ----- ----- ----- 1.659 RESID 25 (N): 3.306 ----- ----- ----- ----- 0.385 RESID 26 (V): 1.493 ----- ----- ----- ----- 0.046 RESID 27 (K): -0.678 ----- ----- ----- ----- 0.475 RESID 28 (A): 1.437 ----- ----- ----- ----- 0.390 RESID 29 (K): 0.681 ----- ----- ----- ----- 0.131 RESID 30 (I): 1.060 ----- ----- ----- ----- 0.068 RESID 31 (Q): 3.832 ----- ----- ----- ----- 0.353 RESID 32 (D): 0.701 ----- ----- ----- ----- 0.407 RESID 33 (K): -3.878 ----- ----- ----- ----- -0.024 RESID 34 (E): -3.493 ----- ----- ----- ----- 0.455 RESID 35 (G): 1.191 ----- ----- ----- ----- 0.759 RESID 36 (I): 2.423 ----- ----- ----- ----- -1.498 RESID 39 (D): -3.252 ----- ----- ----- ----- -0.165 RESID 40 (Q): 0.202 ----- ----- ----- ----- 0.306 RESID 41 (Q): -2.134 ----- ----- ----- ----- 0.115 RESID 42 (R): -0.639 ----- ----- ----- ----- 0.147 RESID 43 (L): -2.629 ----- ----- ----- ----- 0.074 RESID 44 (I): -1.695 ----- ----- ----- ----- 0.074 RESID 45 (F): -1.164 ----- ----- ----- ----- -0.193 RESID 46 (A): 3.034 ----- ----- ----- ----- 0.456 RESID 47 (G): -0.100 ----- ----- ----- ----- -0.082 RESID 48 (K): -0.799 ----- ----- ----- ----- 0.270 RESID 49 (Q): 0.317 ----- ----- ----- ----- 0.200 RESID 50 (L): 0.707 ----- ----- ----- ----- 0.332 RESID 51 (E): -0.599 ----- ----- ----- ----- 0.064 RESID 52 (D): -7.533 ----- ----- ----- ----- -0.655 RESID 53 (G): 3.638 ----- ----- ----- ----- -0.101 RESID 54 (R): -1.371 ----- ----- ----- ----- -0.532 RESID 55 (T): -2.746 ----- ----- ----- ----- 0.143 RESID 56 (L): -4.461 ----- ----- ----- ----- -0.537 RESID 57 (S): -1.959 ----- ----- ----- ----- 0.466 RESID 58 (D): 0.472 ----- ----- ----- ----- -0.357 RESID 59 (Y): 0.157 ----- ----- ----- ----- -0.416 RESID 60 (N): -1.955 ----- ----- ----- ----- 0.518 RESID 61 (I): -2.230 ----- ----- ----- ----- -1.071 RESID 62 (Q): -1.231 ----- ----- ----- ----- -0.605 RESID 63 (K): 0.263 ----- ----- ----- ----- -0.091 RESID 64 (E): -4.915 ----- ----- ----- ----- 0.852 RESID 65 (S): 1.500 ----- ----- ----- ----- 0.248 RESID 66 (T): -0.151 ----- ----- ----- ----- 0.090 RESID 67 (L): -3.454 ----- ----- ----- ----- 0.244 RESID 68 (H): -6.377 ----- ----- ----- ----- 0.489 RESID 69 (L): -5.914 ----- ----- ----- ----- 0.570 RESID 70 (V): -1.627 ----- ----- ----- ----- 0.314 RESID 71 (L): -3.421 ----- ----- ----- ----- -0.280 RESID 72 (R): -0.693 ----- ----- ----- ----- -0.128 RESID 73 (L): -1.090 ----- ----- ----- ----- -0.238 RESID 74 (R): -3.758 ----- ----- ----- ----- 0.205 RESID 75 (G): 1.195 ----- ----- ----- ----- 0.301 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 71 Average Difference: 1.149 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 71 Average Difference: -0.116 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 118.913 3.495 RESID 2 (Q): H 8.945 8.945 8.370 0.575 RESID 3 (I): N 114.615 114.615 114.417 0.198 RESID 3 (I): H 8.299 8.299 8.412 -0.113 RESID 4 (F): N 118.379 118.379 120.316 -1.937 RESID 4 (F): H 8.579 8.579 9.071 -0.492 RESID 5 (V): N 120.954 120.954 121.803 -0.849 RESID 5 (V): H 9.296 9.296 8.854 0.442 RESID 6 (K): N 127.447 127.447 128.102 -0.655 RESID 6 (K): H 8.879 8.879 8.543 0.336 RESID 7 (T): N 115.299 115.299 116.541 -1.242 RESID 7 (T): H 8.744 8.744 8.463 0.281 RESID 8 (L): N 120.685 120.685 122.117 -1.432 RESID 8 (L): H 9.034 9.034 8.602 0.432 RESID 9 (T): N 105.749 105.749 106.770 -1.021 RESID 9 (T): H 7.669 7.669 7.669 0.000 RESID 10 (G): N 108.810 108.810 110.263 -1.453 RESID 10 (G): H 7.833 7.833 7.850 -0.017 RESID 11 (K): N 121.383 121.383 122.685 -1.302 RESID 11 (K): H 7.259 7.259 7.650 -0.391 RESID 12 (T): N 120.278 120.278 119.870 0.408 RESID 12 (T): H 8.651 8.651 8.347 0.304 RESID 13 (I): N 127.477 127.477 127.618 -0.141 RESID 13 (I): H 9.540 9.540 9.058 0.482 RESID 14 (T): N 121.613 121.613 120.571 1.042 RESID 14 (T): H 8.750 8.750 8.189 0.561 RESID 15 (L): N 124.946 124.946 125.791 -0.845 RESID 15 (L): H 8.729 8.729 8.659 0.070 RESID 16 (E): N 122.227 122.227 122.384 -0.157 RESID 16 (E): H 8.141 8.141 8.524 -0.383 RESID 17 (V): N 117.285 117.285 121.321 -4.036 RESID 17 (V): H 8.941 8.941 7.952 0.989 RESID 18 (E): N 118.997 118.997 125.286 -6.289 RESID 18 (E): H 8.659 8.659 8.227 0.432 RESID 20 (S): N 103.080 103.080 111.851 -8.771 RESID 20 (S): H 7.035 7.035 7.933 -0.898 RESID 21 (D): N 123.134 123.134 119.756 3.378 RESID 21 (D): H 8.003 8.003 7.355 0.648 RESID 22 (T): N 108.684 108.684 115.549 -6.865 RESID 22 (T): H 7.893 7.893 8.511 -0.618 RESID 23 (I): N 120.936 120.936 123.882 -2.946 RESID 23 (I): H 8.543 8.543 8.967 -0.424 RESID 24 (E): N 120.830 120.830 120.110 0.720 RESID 24 (E): H 9.760 9.760 8.196 1.564 RESID 25 (N): N 121.026 121.026 117.840 3.186 RESID 25 (N): H 7.927 7.927 7.570 0.357 RESID 26 (V): N 121.828 121.828 120.601 1.227 RESID 26 (V): H 8.103 8.103 8.256 -0.153 RESID 27 (K): N 118.641 118.641 119.635 -0.994 RESID 27 (K): H 8.577 8.577 8.168 0.409 RESID 28 (A): N 123.566 123.566 121.681 1.885 RESID 28 (A): H 8.055 8.055 7.868 0.187 RESID 29 (K): N 119.910 119.910 119.600 0.310 RESID 29 (K): H 7.873 7.873 7.506 0.367 RESID 30 (I): N 120.937 120.937 120.763 0.174 RESID 30 (I): H 8.262 8.262 8.205 0.057 RESID 31 (Q): N 123.250 123.250 119.886 3.364 RESID 31 (Q): H 8.572 8.572 8.406 0.166 RESID 32 (D): N 119.468 119.468 117.971 1.497 RESID 32 (D): H 8.052 8.052 7.841 0.211 RESID 33 (K): N 115.157 115.157 119.103 -3.946 RESID 33 (K): H 7.447 7.447 7.441 0.006 RESID 34 (E): N 113.856 113.856 116.792 -2.936 RESID 34 (E): H 8.719 8.719 8.411 0.308 RESID 35 (G): N 108.551 108.551 106.745 1.806 RESID 35 (G): H 8.507 8.507 7.807 0.700 RESID 36 (I): N 119.943 119.943 121.779 -1.836 RESID 36 (I): H 6.147 6.147 7.605 -1.458 RESID 39 (D): N 113.228 113.228 114.552 -1.324 RESID 39 (D): H 8.540 8.540 8.687 -0.147 RESID 40 (Q): N 116.604 116.604 117.845 -1.241 RESID 40 (Q): H 7.761 7.761 7.692 0.069 RESID 41 (Q): N 117.236 117.236 120.342 -3.106 RESID 41 (Q): H 7.438 7.438 7.487 -0.049 RESID 42 (R): N 122.253 122.253 121.207 1.046 RESID 42 (R): H 8.381 8.381 8.659 -0.278 RESID 43 (L): N 123.939 123.939 121.158 2.781 RESID 43 (L): H 8.873 8.873 8.223 0.650 RESID 44 (I): N 122.126 122.126 121.719 0.407 RESID 44 (I): H 9.147 9.147 8.229 0.918 RESID 45 (F): N 125.527 125.527 127.413 -1.886 RESID 45 (F): H 8.895 8.895 7.948 0.947 RESID 46 (A): N 132.646 132.646 128.403 4.243 RESID 46 (A): H 9.033 9.033 8.985 0.048 RESID 47 (G): N 102.802 102.802 102.920 -0.118 RESID 47 (G): H 8.265 8.265 8.021 0.244 RESID 48 (K): N 121.141 121.141 122.274 -1.133 RESID 48 (K): H 7.956 7.956 8.180 -0.224 RESID 49 (Q): N 122.737 122.737 119.414 3.323 RESID 49 (Q): H 8.693 8.693 8.301 0.392 RESID 50 (L): N 125.580 125.580 128.253 -2.673 RESID 50 (L): H 8.575 8.575 8.266 0.309 RESID 51 (E): N 122.984 122.984 124.589 -1.605 RESID 51 (E): H 8.406 8.406 8.299 0.107 RESID 52 (D): N 120.142 120.142 127.415 -7.273 RESID 52 (D): H 8.163 8.163 8.862 -0.699 RESID 53 (G): N 108.221 108.221 107.868 0.353 RESID 53 (G): H 8.290 8.290 8.285 0.005 RESID 54 (R): N 119.053 119.053 119.617 -0.564 RESID 54 (R): H 7.487 7.487 7.941 -0.454 RESID 55 (T): N 108.479 108.479 112.521 -4.042 RESID 55 (T): H 8.833 8.833 7.905 0.928 RESID 56 (L): N 117.731 117.731 124.184 -6.453 RESID 56 (L): H 8.141 8.141 8.741 -0.600 RESID 57 (S): N 113.175 113.175 113.881 -0.706 RESID 57 (S): H 8.493 8.493 8.165 0.328 RESID 58 (D): N 124.176 124.176 122.253 1.923 RESID 58 (D): H 7.937 7.937 7.839 0.098 RESID 59 (Y): N 115.426 115.426 115.388 0.038 RESID 59 (Y): H 7.264 7.264 7.274 -0.010 RESID 60 (N): N 115.641 115.641 117.429 -1.788 RESID 60 (N): H 8.155 8.155 7.664 0.491 RESID 61 (I): N 118.537 118.537 120.001 -1.464 RESID 61 (I): H 7.229 7.229 8.133 -0.904 RESID 62 (Q): N 124.612 124.612 125.316 -0.704 RESID 62 (Q): H 7.632 7.632 8.453 -0.821 RESID 63 (K): N 120.190 120.190 118.706 1.484 RESID 63 (K): H 8.495 8.495 8.503 -0.008 RESID 64 (E): N 114.252 114.252 118.392 -4.140 RESID 64 (E): H 9.302 9.302 8.636 0.666 RESID 65 (S): N 114.586 114.586 113.394 1.192 RESID 65 (S): H 7.654 7.654 7.751 -0.097 RESID 66 (T): N 117.176 117.176 121.009 -3.833 RESID 66 (T): H 8.735 8.735 8.584 0.151 RESID 67 (L): N 127.152 127.152 128.752 -1.600 RESID 67 (L): H 9.359 9.359 8.754 0.605 RESID 68 (H): N 118.492 118.492 124.278 -5.786 RESID 68 (H): H 9.111 9.111 8.406 0.705 RESID 69 (L): N 125.249 125.249 128.175 -2.926 RESID 69 (L): H 8.721 8.721 7.923 0.798 RESID 70 (V): N 126.564 126.564 116.974 9.590 RESID 70 (V): H 9.191 9.191 7.895 1.296 RESID 71 (L): N 123.127 123.127 128.533 -5.406 RESID 71 (L): H 8.065 8.065 8.403 -0.338 RESID 72 (R): N 123.576 123.576 121.421 2.155 RESID 72 (R): H 8.737 8.737 7.861 0.876 RESID 73 (L): N 123.544 123.544 126.306 -2.762 RESID 73 (L): H 8.288 8.288 8.721 -0.433 RESID 74 (R): N 121.620 121.620 119.950 1.670 RESID 74 (R): H 8.486 8.486 8.387 0.099 RESID 75 (G): N 109.865 109.865 107.338 2.527 RESID 75 (G): H 8.479 8.479 8.456 0.023 N HA C CA CB H RESID 3 (I): 0.198 ----- ----- ----- ----- -0.113 RESID 4 (F): -1.937 ----- ----- ----- ----- -0.492 RESID 5 (V): -0.849 ----- ----- ----- ----- 0.442 RESID 6 (K): -0.655 ----- ----- ----- ----- 0.336 RESID 7 (T): -1.242 ----- ----- ----- ----- 0.281 RESID 8 (L): -1.432 ----- ----- ----- ----- 0.432 RESID 9 (T): -1.021 ----- ----- ----- ----- 0.000 RESID 10 (G): -1.453 ----- ----- ----- ----- -0.017 RESID 11 (K): -1.302 ----- ----- ----- ----- -0.391 RESID 12 (T): 0.408 ----- ----- ----- ----- 0.304 RESID 13 (I): -0.141 ----- ----- ----- ----- 0.482 RESID 14 (T): 1.042 ----- ----- ----- ----- 0.561 RESID 15 (L): -0.845 ----- ----- ----- ----- 0.070 RESID 16 (E): -0.157 ----- ----- ----- ----- -0.383 RESID 17 (V): -4.036 ----- ----- ----- ----- 0.989 RESID 18 (E): -6.289 ----- ----- ----- ----- 0.432 RESID 20 (S): -8.771 ----- ----- ----- ----- -0.898 RESID 21 (D): 3.378 ----- ----- ----- ----- 0.648 RESID 22 (T): -6.865 ----- ----- ----- ----- -0.618 RESID 23 (I): -2.946 ----- ----- ----- ----- -0.424 RESID 24 (E): 0.720 ----- ----- ----- ----- 1.564 RESID 25 (N): 3.186 ----- ----- ----- ----- 0.357 RESID 26 (V): 1.227 ----- ----- ----- ----- -0.153 RESID 27 (K): -0.994 ----- ----- ----- ----- 0.409 RESID 28 (A): 1.885 ----- ----- ----- ----- 0.187 RESID 29 (K): 0.310 ----- ----- ----- ----- 0.367 RESID 30 (I): 0.174 ----- ----- ----- ----- 0.057 RESID 31 (Q): 3.364 ----- ----- ----- ----- 0.166 RESID 32 (D): 1.497 ----- ----- ----- ----- 0.211 RESID 33 (K): -3.946 ----- ----- ----- ----- 0.006 RESID 34 (E): -2.936 ----- ----- ----- ----- 0.308 RESID 35 (G): 1.806 ----- ----- ----- ----- 0.700 RESID 36 (I): -1.836 ----- ----- ----- ----- -1.458 RESID 39 (D): -1.324 ----- ----- ----- ----- -0.147 RESID 40 (Q): -1.241 ----- ----- ----- ----- 0.069 RESID 41 (Q): -3.106 ----- ----- ----- ----- -0.049 RESID 42 (R): 1.046 ----- ----- ----- ----- -0.278 RESID 43 (L): 2.781 ----- ----- ----- ----- 0.650 RESID 44 (I): 0.407 ----- ----- ----- ----- 0.918 RESID 45 (F): -1.886 ----- ----- ----- ----- 0.947 RESID 46 (A): 4.243 ----- ----- ----- ----- 0.048 RESID 47 (G): -0.118 ----- ----- ----- ----- 0.244 RESID 48 (K): -1.133 ----- ----- ----- ----- -0.224 RESID 49 (Q): 3.323 ----- ----- ----- ----- 0.392 RESID 50 (L): -2.673 ----- ----- ----- ----- 0.309 RESID 51 (E): -1.605 ----- ----- ----- ----- 0.107 RESID 52 (D): -7.273 ----- ----- ----- ----- -0.699 RESID 53 (G): 0.353 ----- ----- ----- ----- 0.005 RESID 54 (R): -0.564 ----- ----- ----- ----- -0.454 RESID 55 (T): -4.042 ----- ----- ----- ----- 0.928 RESID 56 (L): -6.453 ----- ----- ----- ----- -0.600 RESID 57 (S): -0.706 ----- ----- ----- ----- 0.328 RESID 58 (D): 1.923 ----- ----- ----- ----- 0.098 RESID 59 (Y): 0.038 ----- ----- ----- ----- -0.010 RESID 60 (N): -1.788 ----- ----- ----- ----- 0.491 RESID 61 (I): -1.464 ----- ----- ----- ----- -0.904 RESID 62 (Q): -0.704 ----- ----- ----- ----- -0.821 RESID 63 (K): 1.484 ----- ----- ----- ----- -0.008 RESID 64 (E): -4.140 ----- ----- ----- ----- 0.666 RESID 65 (S): 1.192 ----- ----- ----- ----- -0.097 RESID 66 (T): -3.833 ----- ----- ----- ----- 0.151 RESID 67 (L): -1.600 ----- ----- ----- ----- 0.605 RESID 68 (H): -5.786 ----- ----- ----- ----- 0.705 RESID 69 (L): -2.926 ----- ----- ----- ----- 0.798 RESID 70 (V): 9.590 ----- ----- ----- ----- 1.296 RESID 71 (L): -5.406 ----- ----- ----- ----- -0.338 RESID 72 (R): 2.155 ----- ----- ----- ----- 0.876 RESID 73 (L): -2.762 ----- ----- ----- ----- -0.433 RESID 74 (R): 1.670 ----- ----- ----- ----- 0.099 RESID 75 (G): 2.527 ----- ----- ----- ----- 0.023 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 71 Average Difference: 0.799 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 71 Average Difference: -0.150 +/- 0.539 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 121.788 0.620 RESID 2 (Q): H 8.945 8.945 8.440 0.505 RESID 3 (I): N 114.615 114.615 114.028 0.587 RESID 3 (I): H 8.299 8.299 7.918 0.381 RESID 4 (F): N 118.379 118.379 122.249 -3.870 RESID 4 (F): H 8.579 8.579 9.281 -0.702 RESID 5 (V): N 120.954 120.954 123.503 -2.549 RESID 5 (V): H 9.296 9.296 9.048 0.248 RESID 6 (K): N 127.447 127.447 128.519 -1.072 RESID 6 (K): H 8.879 8.879 8.619 0.260 RESID 7 (T): N 115.299 115.299 110.585 4.714 RESID 7 (T): H 8.744 8.744 7.932 0.812 RESID 8 (L): N 120.685 120.685 120.007 0.678 RESID 8 (L): H 9.034 9.034 8.980 0.054 RESID 9 (T): N 105.749 105.749 108.056 -2.307 RESID 9 (T): H 7.669 7.669 7.617 0.052 RESID 10 (G): N 108.810 108.810 111.307 -2.497 RESID 10 (G): H 7.833 7.833 7.742 0.091 RESID 11 (K): N 121.383 121.383 122.467 -1.084 RESID 11 (K): H 7.259 7.259 8.034 -0.775 RESID 12 (T): N 120.278 120.278 117.427 2.851 RESID 12 (T): H 8.651 8.651 8.173 0.478 RESID 13 (I): N 127.477 127.477 121.563 5.914 RESID 13 (I): H 9.540 9.540 8.284 1.256 RESID 14 (T): N 121.613 121.613 121.061 0.552 RESID 14 (T): H 8.750 8.750 8.281 0.469 RESID 15 (L): N 124.946 124.946 126.480 -1.534 RESID 15 (L): H 8.729 8.729 8.641 0.088 RESID 16 (E): N 122.227 122.227 122.056 0.171 RESID 16 (E): H 8.141 8.141 8.570 -0.429 RESID 17 (V): N 117.285 117.285 120.320 -3.035 RESID 17 (V): H 8.941 8.941 8.191 0.750 RESID 18 (E): N 118.997 118.997 118.184 0.813 RESID 18 (E): H 8.659 8.659 8.524 0.135 RESID 20 (S): N 103.080 103.080 111.121 -8.041 RESID 20 (S): H 7.035 7.035 8.073 -1.038 RESID 21 (D): N 123.134 123.134 121.265 1.869 RESID 21 (D): H 8.003 8.003 7.479 0.524 RESID 22 (T): N 108.684 108.684 113.701 -5.017 RESID 22 (T): H 7.893 7.893 8.214 -0.321 RESID 23 (I): N 120.936 120.936 124.374 -3.438 RESID 23 (I): H 8.543 8.543 8.850 -0.307 RESID 24 (E): N 120.830 120.830 120.171 0.659 RESID 24 (E): H 9.760 9.760 8.101 1.659 RESID 25 (N): N 121.026 121.026 118.340 2.686 RESID 25 (N): H 7.927 7.927 7.593 0.334 RESID 26 (V): N 121.828 121.828 120.596 1.232 RESID 26 (V): H 8.103 8.103 8.104 -0.001 RESID 27 (K): N 118.641 118.641 119.296 -0.655 RESID 27 (K): H 8.577 8.577 7.937 0.640 RESID 28 (A): N 123.566 123.566 121.942 1.624 RESID 28 (A): H 8.055 8.055 7.623 0.432 RESID 29 (K): N 119.910 119.910 119.128 0.782 RESID 29 (K): H 7.873 7.873 7.777 0.096 RESID 30 (I): N 120.937 120.937 120.261 0.676 RESID 30 (I): H 8.262 8.262 8.068 0.194 RESID 31 (Q): N 123.250 123.250 120.111 3.139 RESID 31 (Q): H 8.572 8.572 8.211 0.361 RESID 32 (D): N 119.468 119.468 118.801 0.667 RESID 32 (D): H 8.052 8.052 7.759 0.293 RESID 33 (K): N 115.157 115.157 119.618 -4.461 RESID 33 (K): H 7.447 7.447 7.509 -0.062 RESID 34 (E): N 113.856 113.856 117.164 -3.308 RESID 34 (E): H 8.719 8.719 8.335 0.384 RESID 35 (G): N 108.551 108.551 106.692 1.859 RESID 35 (G): H 8.507 8.507 7.929 0.578 RESID 36 (I): N 119.943 119.943 123.287 -3.344 RESID 36 (I): H 6.147 6.147 7.838 -1.691 RESID 39 (D): N 113.228 113.228 115.917 -2.689 RESID 39 (D): H 8.540 8.540 8.734 -0.194 RESID 40 (Q): N 116.604 116.604 115.858 0.746 RESID 40 (Q): H 7.761 7.761 7.647 0.114 RESID 41 (Q): N 117.236 117.236 118.994 -1.758 RESID 41 (Q): H 7.438 7.438 7.083 0.355 RESID 42 (R): N 122.253 122.253 126.086 -3.833 RESID 42 (R): H 8.381 8.381 8.241 0.140 RESID 43 (L): N 123.939 123.939 128.519 -4.580 RESID 43 (L): H 8.873 8.873 8.865 0.008 RESID 44 (I): N 122.126 122.126 123.501 -1.375 RESID 44 (I): H 9.147 9.147 8.767 0.380 RESID 45 (F): N 125.527 125.527 127.030 -1.503 RESID 45 (F): H 8.895 8.895 8.969 -0.074 RESID 46 (A): N 132.646 132.646 129.567 3.079 RESID 46 (A): H 9.033 9.033 8.804 0.229 RESID 47 (G): N 102.802 102.802 102.902 -0.100 RESID 47 (G): H 8.265 8.265 8.303 -0.038 RESID 48 (K): N 121.141 121.141 121.743 -0.602 RESID 48 (K): H 7.956 7.956 7.640 0.316 RESID 49 (Q): N 122.737 122.737 122.720 0.017 RESID 49 (Q): H 8.693 8.693 8.506 0.187 RESID 50 (L): N 125.580 125.580 124.077 1.503 RESID 50 (L): H 8.575 8.575 8.311 0.264 RESID 51 (E): N 122.984 122.984 124.131 -1.147 RESID 51 (E): H 8.406 8.406 8.050 0.356 RESID 52 (D): N 120.142 120.142 127.650 -7.508 RESID 52 (D): H 8.163 8.163 8.946 -0.783 RESID 53 (G): N 108.221 108.221 105.334 2.887 RESID 53 (G): H 8.290 8.290 8.181 0.109 RESID 54 (R): N 119.053 119.053 119.742 -0.689 RESID 54 (R): H 7.487 7.487 8.289 -0.802 RESID 55 (T): N 108.479 108.479 111.093 -2.614 RESID 55 (T): H 8.833 8.833 8.125 0.708 RESID 56 (L): N 117.731 117.731 121.672 -3.941 RESID 56 (L): H 8.141 8.141 8.523 -0.382 RESID 57 (S): N 113.175 113.175 114.083 -0.908 RESID 57 (S): H 8.493 8.493 8.237 0.256 RESID 58 (D): N 124.176 124.176 122.827 1.349 RESID 58 (D): H 7.937 7.937 8.159 -0.222 RESID 59 (Y): N 115.426 115.426 115.113 0.313 RESID 59 (Y): H 7.264 7.264 7.545 -0.281 RESID 60 (N): N 115.641 115.641 115.754 -0.113 RESID 60 (N): H 8.155 8.155 7.770 0.385 RESID 61 (I): N 118.537 118.537 120.135 -1.598 RESID 61 (I): H 7.229 7.229 8.153 -0.924 RESID 62 (Q): N 124.612 124.612 126.348 -1.736 RESID 62 (Q): H 7.632 7.632 8.358 -0.726 RESID 63 (K): N 120.190 120.190 118.775 1.415 RESID 63 (K): H 8.495 8.495 8.406 0.089 RESID 64 (E): N 114.252 114.252 115.855 -1.603 RESID 64 (E): H 9.302 9.302 8.600 0.702 RESID 65 (S): N 114.586 114.586 113.860 0.726 RESID 65 (S): H 7.654 7.654 7.653 0.001 RESID 66 (T): N 117.176 117.176 119.077 -1.901 RESID 66 (T): H 8.735 8.735 8.572 0.163 RESID 67 (L): N 127.152 127.152 129.920 -2.768 RESID 67 (L): H 9.359 9.359 9.084 0.275 RESID 68 (H): N 118.492 118.492 124.725 -6.233 RESID 68 (H): H 9.111 9.111 8.788 0.323 RESID 69 (L): N 125.249 125.249 132.055 -6.806 RESID 69 (L): H 8.721 8.721 8.271 0.450 RESID 70 (V): N 126.564 126.564 128.678 -2.114 RESID 70 (V): H 9.191 9.191 8.911 0.280 RESID 71 (L): N 123.127 123.127 125.295 -2.168 RESID 71 (L): H 8.065 8.065 8.272 -0.207 RESID 72 (R): N 123.576 123.576 121.881 1.695 RESID 72 (R): H 8.737 8.737 8.584 0.153 RESID 73 (L): N 123.544 123.544 120.568 2.976 RESID 73 (L): H 8.288 8.288 8.348 -0.060 RESID 74 (R): N 121.620 121.620 120.823 0.797 RESID 74 (R): H 8.486 8.486 8.010 0.476 RESID 75 (G): N 109.865 109.865 115.045 -5.180 RESID 75 (G): H 8.479 8.479 8.556 -0.077 N HA C CA CB H RESID 3 (I): 0.587 ----- ----- ----- ----- 0.381 RESID 4 (F): -3.870 ----- ----- ----- ----- -0.702 RESID 5 (V): -2.549 ----- ----- ----- ----- 0.248 RESID 6 (K): -1.072 ----- ----- ----- ----- 0.260 RESID 7 (T): 4.714 ----- ----- ----- ----- 0.812 RESID 8 (L): 0.678 ----- ----- ----- ----- 0.054 RESID 9 (T): -2.307 ----- ----- ----- ----- 0.052 RESID 10 (G): -2.497 ----- ----- ----- ----- 0.091 RESID 11 (K): -1.084 ----- ----- ----- ----- -0.775 RESID 12 (T): 2.851 ----- ----- ----- ----- 0.478 RESID 13 (I): 5.914 ----- ----- ----- ----- 1.256 RESID 14 (T): 0.552 ----- ----- ----- ----- 0.469 RESID 15 (L): -1.534 ----- ----- ----- ----- 0.088 RESID 16 (E): 0.171 ----- ----- ----- ----- -0.429 RESID 17 (V): -3.035 ----- ----- ----- ----- 0.750 RESID 18 (E): 0.813 ----- ----- ----- ----- 0.135 RESID 20 (S): -8.041 ----- ----- ----- ----- -1.038 RESID 21 (D): 1.869 ----- ----- ----- ----- 0.524 RESID 22 (T): -5.017 ----- ----- ----- ----- -0.321 RESID 23 (I): -3.438 ----- ----- ----- ----- -0.307 RESID 24 (E): 0.659 ----- ----- ----- ----- 1.659 RESID 25 (N): 2.686 ----- ----- ----- ----- 0.334 RESID 26 (V): 1.232 ----- ----- ----- ----- -0.001 RESID 27 (K): -0.655 ----- ----- ----- ----- 0.640 RESID 28 (A): 1.624 ----- ----- ----- ----- 0.432 RESID 29 (K): 0.782 ----- ----- ----- ----- 0.096 RESID 30 (I): 0.676 ----- ----- ----- ----- 0.194 RESID 31 (Q): 3.139 ----- ----- ----- ----- 0.361 RESID 32 (D): 0.667 ----- ----- ----- ----- 0.293 RESID 33 (K): -4.461 ----- ----- ----- ----- -0.062 RESID 34 (E): -3.308 ----- ----- ----- ----- 0.384 RESID 35 (G): 1.859 ----- ----- ----- ----- 0.578 RESID 36 (I): -3.344 ----- ----- ----- ----- -1.691 RESID 39 (D): -2.689 ----- ----- ----- ----- -0.194 RESID 40 (Q): 0.746 ----- ----- ----- ----- 0.114 RESID 41 (Q): -1.758 ----- ----- ----- ----- 0.355 RESID 42 (R): -3.833 ----- ----- ----- ----- 0.140 RESID 43 (L): -4.580 ----- ----- ----- ----- 0.008 RESID 44 (I): -1.375 ----- ----- ----- ----- 0.380 RESID 45 (F): -1.503 ----- ----- ----- ----- -0.074 RESID 46 (A): 3.079 ----- ----- ----- ----- 0.229 RESID 47 (G): -0.100 ----- ----- ----- ----- -0.038 RESID 48 (K): -0.602 ----- ----- ----- ----- 0.316 RESID 49 (Q): 0.017 ----- ----- ----- ----- 0.187 RESID 50 (L): 1.503 ----- ----- ----- ----- 0.264 RESID 51 (E): -1.147 ----- ----- ----- ----- 0.356 RESID 52 (D): -7.508 ----- ----- ----- ----- -0.783 RESID 53 (G): 2.887 ----- ----- ----- ----- 0.109 RESID 54 (R): -0.689 ----- ----- ----- ----- -0.802 RESID 55 (T): -2.614 ----- ----- ----- ----- 0.708 RESID 56 (L): -3.941 ----- ----- ----- ----- -0.382 RESID 57 (S): -0.908 ----- ----- ----- ----- 0.256 RESID 58 (D): 1.349 ----- ----- ----- ----- -0.222 RESID 59 (Y): 0.313 ----- ----- ----- ----- -0.281 RESID 60 (N): -0.113 ----- ----- ----- ----- 0.385 RESID 61 (I): -1.598 ----- ----- ----- ----- -0.924 RESID 62 (Q): -1.736 ----- ----- ----- ----- -0.726 RESID 63 (K): 1.415 ----- ----- ----- ----- 0.089 RESID 64 (E): -1.603 ----- ----- ----- ----- 0.702 RESID 65 (S): 0.726 ----- ----- ----- ----- 0.001 RESID 66 (T): -1.901 ----- ----- ----- ----- 0.163 RESID 67 (L): -2.768 ----- ----- ----- ----- 0.275 RESID 68 (H): -6.233 ----- ----- ----- ----- 0.323 RESID 69 (L): -6.806 ----- ----- ----- ----- 0.450 RESID 70 (V): -2.114 ----- ----- ----- ----- 0.280 RESID 71 (L): -2.168 ----- ----- ----- ----- -0.207 RESID 72 (R): 1.695 ----- ----- ----- ----- 0.153 RESID 73 (L): 2.976 ----- ----- ----- ----- -0.060 RESID 74 (R): 0.797 ----- ----- ----- ----- 0.476 RESID 75 (G): -5.180 ----- ----- ----- ----- -0.077 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 71 Average Difference: 0.874 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 71 Average Difference: -0.108 +/- 0.515 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 124.740 -2.332 RESID 2 (Q): H 8.945 8.945 8.290 0.655 RESID 3 (I): N 114.615 114.615 114.526 0.089 RESID 3 (I): H 8.299 8.299 8.247 0.052 RESID 4 (F): N 118.379 118.379 120.535 -2.156 RESID 4 (F): H 8.579 8.579 8.749 -0.170 RESID 5 (V): N 120.954 120.954 121.284 -0.330 RESID 5 (V): H 9.296 9.296 8.842 0.454 RESID 6 (K): N 127.447 127.447 129.053 -1.606 RESID 6 (K): H 8.879 8.879 8.341 0.538 RESID 7 (T): N 115.299 115.299 121.045 -5.746 RESID 7 (T): H 8.744 8.744 8.173 0.571 RESID 8 (L): N 120.685 120.685 125.347 -4.662 RESID 8 (L): H 9.034 9.034 8.684 0.350 RESID 9 (T): N 105.749 105.749 107.817 -2.068 RESID 9 (T): H 7.669 7.669 7.982 -0.313 RESID 10 (G): N 108.810 108.810 110.550 -1.740 RESID 10 (G): H 7.833 7.833 7.732 0.101 RESID 11 (K): N 121.383 121.383 122.560 -1.177 RESID 11 (K): H 7.259 7.259 7.592 -0.333 RESID 12 (T): N 120.278 120.278 120.659 -0.381 RESID 12 (T): H 8.651 8.651 8.509 0.142 RESID 13 (I): N 127.477 127.477 122.662 4.815 RESID 13 (I): H 9.540 9.540 8.566 0.974 RESID 14 (T): N 121.613 121.613 116.687 4.926 RESID 14 (T): H 8.750 8.750 8.319 0.431 RESID 15 (L): N 124.946 124.946 124.161 0.785 RESID 15 (L): H 8.729 8.729 8.569 0.160 RESID 16 (E): N 122.227 122.227 122.622 -0.395 RESID 16 (E): H 8.141 8.141 8.427 -0.286 RESID 17 (V): N 117.285 117.285 120.559 -3.274 RESID 17 (V): H 8.941 8.941 7.975 0.966 RESID 18 (E): N 118.997 118.997 125.683 -6.686 RESID 18 (E): H 8.659 8.659 8.362 0.297 RESID 20 (S): N 103.080 103.080 111.711 -8.631 RESID 20 (S): H 7.035 7.035 8.357 -1.322 RESID 21 (D): N 123.134 123.134 121.083 2.051 RESID 21 (D): H 8.003 8.003 7.511 0.492 RESID 22 (T): N 108.684 108.684 112.441 -3.757 RESID 22 (T): H 7.893 7.893 8.133 -0.240 RESID 23 (I): N 120.936 120.936 123.187 -2.251 RESID 23 (I): H 8.543 8.543 8.930 -0.387 RESID 24 (E): N 120.830 120.830 120.809 0.021 RESID 24 (E): H 9.760 9.760 8.434 1.326 RESID 25 (N): N 121.026 121.026 118.246 2.780 RESID 25 (N): H 7.927 7.927 7.725 0.202 RESID 26 (V): N 121.828 121.828 120.504 1.324 RESID 26 (V): H 8.103 8.103 8.386 -0.283 RESID 27 (K): N 118.641 118.641 119.709 -1.068 RESID 27 (K): H 8.577 8.577 7.982 0.595 RESID 28 (A): N 123.566 123.566 121.931 1.635 RESID 28 (A): H 8.055 8.055 7.842 0.213 RESID 29 (K): N 119.910 119.910 119.737 0.173 RESID 29 (K): H 7.873 7.873 7.498 0.375 RESID 30 (I): N 120.937 120.937 119.816 1.121 RESID 30 (I): H 8.262 8.262 8.341 -0.079 RESID 31 (Q): N 123.250 123.250 120.626 2.624 RESID 31 (Q): H 8.572 8.572 8.027 0.545 RESID 32 (D): N 119.468 119.468 118.662 0.806 RESID 32 (D): H 8.052 8.052 7.848 0.204 RESID 33 (K): N 115.157 115.157 118.696 -3.539 RESID 33 (K): H 7.447 7.447 7.633 -0.186 RESID 34 (E): N 113.856 113.856 115.780 -1.924 RESID 34 (E): H 8.719 8.719 8.404 0.315 RESID 35 (G): N 108.551 108.551 107.988 0.563 RESID 35 (G): H 8.507 8.507 8.183 0.324 RESID 36 (I): N 119.943 119.943 121.023 -1.080 RESID 36 (I): H 6.147 6.147 7.467 -1.320 RESID 39 (D): N 113.228 113.228 115.095 -1.867 RESID 39 (D): H 8.540 8.540 8.293 0.247 RESID 40 (Q): N 116.604 116.604 117.608 -1.004 RESID 40 (Q): H 7.761 7.761 7.449 0.312 RESID 41 (Q): N 117.236 117.236 119.776 -2.540 RESID 41 (Q): H 7.438 7.438 7.155 0.283 RESID 42 (R): N 122.253 122.253 123.811 -1.558 RESID 42 (R): H 8.381 8.381 8.225 0.156 RESID 43 (L): N 123.939 123.939 126.270 -2.331 RESID 43 (L): H 8.873 8.873 8.939 -0.066 RESID 44 (I): N 122.126 122.126 118.758 3.368 RESID 44 (I): H 9.147 9.147 8.686 0.461 RESID 45 (F): N 125.527 125.527 127.836 -2.309 RESID 45 (F): H 8.895 8.895 9.053 -0.158 RESID 46 (A): N 132.646 132.646 130.104 2.542 RESID 46 (A): H 9.033 9.033 8.713 0.320 RESID 47 (G): N 102.802 102.802 102.628 0.174 RESID 47 (G): H 8.265 8.265 8.281 -0.016 RESID 48 (K): N 121.141 121.141 121.307 -0.166 RESID 48 (K): H 7.956 7.956 7.881 0.075 RESID 49 (Q): N 122.737 122.737 121.796 0.941 RESID 49 (Q): H 8.693 8.693 8.550 0.143 RESID 50 (L): N 125.580 125.580 124.492 1.088 RESID 50 (L): H 8.575 8.575 8.243 0.332 RESID 51 (E): N 122.984 122.984 123.906 -0.922 RESID 51 (E): H 8.406 8.406 8.109 0.297 RESID 52 (D): N 120.142 120.142 125.235 -5.093 RESID 52 (D): H 8.163 8.163 8.721 -0.558 RESID 53 (G): N 108.221 108.221 108.352 -0.131 RESID 53 (G): H 8.290 8.290 8.435 -0.145 RESID 54 (R): N 119.053 119.053 119.925 -0.872 RESID 54 (R): H 7.487 7.487 8.232 -0.745 RESID 55 (T): N 108.479 108.479 110.812 -2.333 RESID 55 (T): H 8.833 8.833 8.025 0.808 RESID 56 (L): N 117.731 117.731 122.223 -4.492 RESID 56 (L): H 8.141 8.141 8.668 -0.527 RESID 57 (S): N 113.175 113.175 114.032 -0.857 RESID 57 (S): H 8.493 8.493 8.101 0.392 RESID 58 (D): N 124.176 124.176 122.226 1.950 RESID 58 (D): H 7.937 7.937 8.002 -0.065 RESID 59 (Y): N 115.426 115.426 116.087 -0.661 RESID 59 (Y): H 7.264 7.264 7.538 -0.274 RESID 60 (N): N 115.641 115.641 117.476 -1.835 RESID 60 (N): H 8.155 8.155 7.701 0.454 RESID 61 (I): N 118.537 118.537 120.098 -1.561 RESID 61 (I): H 7.229 7.229 8.226 -0.997 RESID 62 (Q): N 124.612 124.612 126.067 -1.455 RESID 62 (Q): H 7.632 7.632 8.135 -0.503 RESID 63 (K): N 120.190 120.190 119.880 0.310 RESID 63 (K): H 8.495 8.495 8.300 0.195 RESID 64 (E): N 114.252 114.252 118.343 -4.091 RESID 64 (E): H 9.302 9.302 8.444 0.858 RESID 65 (S): N 114.586 114.586 114.406 0.180 RESID 65 (S): H 7.654 7.654 7.708 -0.054 RESID 66 (T): N 117.176 117.176 120.061 -2.885 RESID 66 (T): H 8.735 8.735 8.773 -0.038 RESID 67 (L): N 127.152 127.152 125.789 1.363 RESID 67 (L): H 9.359 9.359 8.504 0.855 RESID 68 (H): N 118.492 118.492 125.210 -6.718 RESID 68 (H): H 9.111 9.111 8.327 0.784 RESID 69 (L): N 125.249 125.249 130.974 -5.725 RESID 69 (L): H 8.721 8.721 8.624 0.097 RESID 70 (V): N 126.564 126.564 126.769 -0.205 RESID 70 (V): H 9.191 9.191 9.071 0.120 RESID 71 (L): N 123.127 123.127 125.267 -2.140 RESID 71 (L): H 8.065 8.065 8.476 -0.411 RESID 72 (R): N 123.576 123.576 122.075 1.501 RESID 72 (R): H 8.737 8.737 8.505 0.232 RESID 73 (L): N 123.544 123.544 119.142 4.402 RESID 73 (L): H 8.288 8.288 8.629 -0.341 RESID 74 (R): N 121.620 121.620 118.654 2.966 RESID 74 (R): H 8.486 8.486 8.677 -0.191 RESID 75 (G): N 109.865 109.865 102.478 7.387 RESID 75 (G): H 8.479 8.479 8.254 0.225 N HA C CA CB H RESID 3 (I): 0.089 ----- ----- ----- ----- 0.052 RESID 4 (F): -2.156 ----- ----- ----- ----- -0.170 RESID 5 (V): -0.330 ----- ----- ----- ----- 0.454 RESID 6 (K): -1.606 ----- ----- ----- ----- 0.538 RESID 7 (T): -5.746 ----- ----- ----- ----- 0.571 RESID 8 (L): -4.662 ----- ----- ----- ----- 0.350 RESID 9 (T): -2.068 ----- ----- ----- ----- -0.313 RESID 10 (G): -1.740 ----- ----- ----- ----- 0.101 RESID 11 (K): -1.177 ----- ----- ----- ----- -0.333 RESID 12 (T): -0.381 ----- ----- ----- ----- 0.142 RESID 13 (I): 4.815 ----- ----- ----- ----- 0.974 RESID 14 (T): 4.926 ----- ----- ----- ----- 0.431 RESID 15 (L): 0.785 ----- ----- ----- ----- 0.160 RESID 16 (E): -0.395 ----- ----- ----- ----- -0.286 RESID 17 (V): -3.274 ----- ----- ----- ----- 0.966 RESID 18 (E): -6.686 ----- ----- ----- ----- 0.297 RESID 20 (S): -8.631 ----- ----- ----- ----- -1.322 RESID 21 (D): 2.051 ----- ----- ----- ----- 0.492 RESID 22 (T): -3.757 ----- ----- ----- ----- -0.240 RESID 23 (I): -2.251 ----- ----- ----- ----- -0.387 RESID 24 (E): 0.021 ----- ----- ----- ----- 1.326 RESID 25 (N): 2.780 ----- ----- ----- ----- 0.202 RESID 26 (V): 1.324 ----- ----- ----- ----- -0.283 RESID 27 (K): -1.068 ----- ----- ----- ----- 0.595 RESID 28 (A): 1.635 ----- ----- ----- ----- 0.213 RESID 29 (K): 0.173 ----- ----- ----- ----- 0.375 RESID 30 (I): 1.121 ----- ----- ----- ----- -0.079 RESID 31 (Q): 2.624 ----- ----- ----- ----- 0.545 RESID 32 (D): 0.806 ----- ----- ----- ----- 0.204 RESID 33 (K): -3.539 ----- ----- ----- ----- -0.186 RESID 34 (E): -1.924 ----- ----- ----- ----- 0.315 RESID 35 (G): 0.563 ----- ----- ----- ----- 0.324 RESID 36 (I): -1.080 ----- ----- ----- ----- -1.320 RESID 39 (D): -1.867 ----- ----- ----- ----- 0.247 RESID 40 (Q): -1.004 ----- ----- ----- ----- 0.312 RESID 41 (Q): -2.540 ----- ----- ----- ----- 0.283 RESID 42 (R): -1.558 ----- ----- ----- ----- 0.156 RESID 43 (L): -2.331 ----- ----- ----- ----- -0.066 RESID 44 (I): 3.368 ----- ----- ----- ----- 0.461 RESID 45 (F): -2.309 ----- ----- ----- ----- -0.158 RESID 46 (A): 2.542 ----- ----- ----- ----- 0.320 RESID 47 (G): 0.174 ----- ----- ----- ----- -0.016 RESID 48 (K): -0.166 ----- ----- ----- ----- 0.075 RESID 49 (Q): 0.941 ----- ----- ----- ----- 0.143 RESID 50 (L): 1.088 ----- ----- ----- ----- 0.332 RESID 51 (E): -0.922 ----- ----- ----- ----- 0.297 RESID 52 (D): -5.093 ----- ----- ----- ----- -0.558 RESID 53 (G): -0.131 ----- ----- ----- ----- -0.145 RESID 54 (R): -0.872 ----- ----- ----- ----- -0.745 RESID 55 (T): -2.333 ----- ----- ----- ----- 0.808 RESID 56 (L): -4.492 ----- ----- ----- ----- -0.527 RESID 57 (S): -0.857 ----- ----- ----- ----- 0.392 RESID 58 (D): 1.950 ----- ----- ----- ----- -0.065 RESID 59 (Y): -0.661 ----- ----- ----- ----- -0.274 RESID 60 (N): -1.835 ----- ----- ----- ----- 0.454 RESID 61 (I): -1.561 ----- ----- ----- ----- -0.997 RESID 62 (Q): -1.455 ----- ----- ----- ----- -0.503 RESID 63 (K): 0.310 ----- ----- ----- ----- 0.195 RESID 64 (E): -4.091 ----- ----- ----- ----- 0.858 RESID 65 (S): 0.180 ----- ----- ----- ----- -0.054 RESID 66 (T): -2.885 ----- ----- ----- ----- -0.038 RESID 67 (L): 1.363 ----- ----- ----- ----- 0.855 RESID 68 (H): -6.718 ----- ----- ----- ----- 0.784 RESID 69 (L): -5.725 ----- ----- ----- ----- 0.097 RESID 70 (V): -0.205 ----- ----- ----- ----- 0.120 RESID 71 (L): -2.140 ----- ----- ----- ----- -0.411 RESID 72 (R): 1.501 ----- ----- ----- ----- 0.232 RESID 73 (L): 4.402 ----- ----- ----- ----- -0.341 RESID 74 (R): 2.966 ----- ----- ----- ----- -0.191 RESID 75 (G): 7.387 ----- ----- ----- ----- 0.225 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 71 Average Difference: 0.798 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 71 Average Difference: -0.112 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 120.211 2.197 RESID 2 (Q): H 8.945 8.945 7.904 1.041 RESID 3 (I): N 114.615 114.615 117.144 -2.529 RESID 3 (I): H 8.299 8.299 8.309 -0.010 RESID 4 (F): N 118.379 118.379 120.738 -2.359 RESID 4 (F): H 8.579 8.579 8.531 0.048 RESID 5 (V): N 120.954 120.954 116.274 4.680 RESID 5 (V): H 9.296 9.296 9.030 0.266 RESID 6 (K): N 127.447 127.447 127.571 -0.124 RESID 6 (K): H 8.879 8.879 8.283 0.596 RESID 7 (T): N 115.299 115.299 116.749 -1.450 RESID 7 (T): H 8.744 8.744 8.519 0.225 RESID 8 (L): N 120.685 120.685 123.049 -2.364 RESID 8 (L): H 9.034 9.034 8.649 0.385 RESID 9 (T): N 105.749 105.749 111.284 -5.535 RESID 9 (T): H 7.669 7.669 7.758 -0.089 RESID 10 (G): N 108.810 108.810 107.900 0.910 RESID 10 (G): H 7.833 7.833 7.746 0.087 RESID 11 (K): N 121.383 121.383 121.880 -0.497 RESID 11 (K): H 7.259 7.259 7.879 -0.620 RESID 12 (T): N 120.278 120.278 121.144 -0.866 RESID 12 (T): H 8.651 8.651 8.411 0.240 RESID 13 (I): N 127.477 127.477 126.814 0.663 RESID 13 (I): H 9.540 9.540 8.909 0.631 RESID 14 (T): N 121.613 121.613 120.402 1.211 RESID 14 (T): H 8.750 8.750 8.327 0.423 RESID 15 (L): N 124.946 124.946 127.685 -2.739 RESID 15 (L): H 8.729 8.729 8.788 -0.059 RESID 16 (E): N 122.227 122.227 123.396 -1.169 RESID 16 (E): H 8.141 8.141 8.380 -0.239 RESID 17 (V): N 117.285 117.285 118.450 -1.165 RESID 17 (V): H 8.941 8.941 7.912 1.029 RESID 18 (E): N 118.997 118.997 126.222 -7.225 RESID 18 (E): H 8.659 8.659 8.691 -0.032 RESID 20 (S): N 103.080 103.080 111.867 -8.787 RESID 20 (S): H 7.035 7.035 8.114 -1.079 RESID 21 (D): N 123.134 123.134 120.986 2.148 RESID 21 (D): H 8.003 8.003 7.369 0.634 RESID 22 (T): N 108.684 108.684 114.829 -6.145 RESID 22 (T): H 7.893 7.893 8.715 -0.822 RESID 23 (I): N 120.936 120.936 123.676 -2.740 RESID 23 (I): H 8.543 8.543 8.717 -0.174 RESID 24 (E): N 120.830 120.830 119.405 1.425 RESID 24 (E): H 9.760 9.760 8.561 1.199 RESID 25 (N): N 121.026 121.026 119.078 1.948 RESID 25 (N): H 7.927 7.927 7.526 0.401 RESID 26 (V): N 121.828 121.828 120.759 1.069 RESID 26 (V): H 8.103 8.103 8.153 -0.050 RESID 27 (K): N 118.641 118.641 119.581 -0.940 RESID 27 (K): H 8.577 8.577 8.363 0.214 RESID 28 (A): N 123.566 123.566 122.542 1.024 RESID 28 (A): H 8.055 8.055 7.638 0.417 RESID 29 (K): N 119.910 119.910 119.282 0.628 RESID 29 (K): H 7.873 7.873 7.536 0.337 RESID 30 (I): N 120.937 120.937 120.080 0.857 RESID 30 (I): H 8.262 8.262 8.264 -0.002 RESID 31 (Q): N 123.250 123.250 120.173 3.077 RESID 31 (Q): H 8.572 8.572 8.107 0.465 RESID 32 (D): N 119.468 119.468 118.758 0.710 RESID 32 (D): H 8.052 8.052 7.760 0.292 RESID 33 (K): N 115.157 115.157 119.613 -4.456 RESID 33 (K): H 7.447 7.447 7.519 -0.072 RESID 34 (E): N 113.856 113.856 116.183 -2.327 RESID 34 (E): H 8.719 8.719 8.371 0.348 RESID 35 (G): N 108.551 108.551 107.794 0.757 RESID 35 (G): H 8.507 8.507 7.809 0.698 RESID 36 (I): N 119.943 119.943 123.782 -3.839 RESID 36 (I): H 6.147 6.147 7.176 -1.029 RESID 39 (D): N 113.228 113.228 115.142 -1.914 RESID 39 (D): H 8.540 8.540 8.825 -0.285 RESID 40 (Q): N 116.604 116.604 117.404 -0.800 RESID 40 (Q): H 7.761 7.761 7.366 0.395 RESID 41 (Q): N 117.236 117.236 118.875 -1.639 RESID 41 (Q): H 7.438 7.438 7.311 0.127 RESID 42 (R): N 122.253 122.253 126.447 -4.194 RESID 42 (R): H 8.381 8.381 8.315 0.066 RESID 43 (L): N 123.939 123.939 128.050 -4.111 RESID 43 (L): H 8.873 8.873 8.796 0.077 RESID 44 (I): N 122.126 122.126 123.636 -1.510 RESID 44 (I): H 9.147 9.147 8.783 0.364 RESID 45 (F): N 125.527 125.527 127.836 -2.309 RESID 45 (F): H 8.895 8.895 9.077 -0.182 RESID 46 (A): N 132.646 132.646 129.720 2.926 RESID 46 (A): H 9.033 9.033 8.749 0.284 RESID 47 (G): N 102.802 102.802 102.418 0.384 RESID 47 (G): H 8.265 8.265 8.437 -0.172 RESID 48 (K): N 121.141 121.141 121.683 -0.542 RESID 48 (K): H 7.956 7.956 7.863 0.093 RESID 49 (Q): N 122.737 122.737 120.915 1.822 RESID 49 (Q): H 8.693 8.693 8.551 0.142 RESID 50 (L): N 125.580 125.580 124.881 0.699 RESID 50 (L): H 8.575 8.575 8.159 0.416 RESID 51 (E): N 122.984 122.984 123.452 -0.468 RESID 51 (E): H 8.406 8.406 8.263 0.143 RESID 52 (D): N 120.142 120.142 126.477 -6.335 RESID 52 (D): H 8.163 8.163 8.835 -0.672 RESID 53 (G): N 108.221 108.221 108.339 -0.118 RESID 53 (G): H 8.290 8.290 8.258 0.032 RESID 54 (R): N 119.053 119.053 120.729 -1.676 RESID 54 (R): H 7.487 7.487 8.258 -0.771 RESID 55 (T): N 108.479 108.479 113.348 -4.869 RESID 55 (T): H 8.833 8.833 8.402 0.431 RESID 56 (L): N 117.731 117.731 124.457 -6.726 RESID 56 (L): H 8.141 8.141 8.716 -0.575 RESID 57 (S): N 113.175 113.175 114.123 -0.948 RESID 57 (S): H 8.493 8.493 8.156 0.337 RESID 58 (D): N 124.176 124.176 122.114 2.062 RESID 58 (D): H 7.937 7.937 8.195 -0.258 RESID 59 (Y): N 115.426 115.426 116.138 -0.712 RESID 59 (Y): H 7.264 7.264 7.449 -0.185 RESID 60 (N): N 115.641 115.641 116.758 -1.117 RESID 60 (N): H 8.155 8.155 7.721 0.434 RESID 61 (I): N 118.537 118.537 120.666 -2.129 RESID 61 (I): H 7.229 7.229 8.108 -0.879 RESID 62 (Q): N 124.612 124.612 126.289 -1.677 RESID 62 (Q): H 7.632 7.632 8.186 -0.554 RESID 63 (K): N 120.190 120.190 119.334 0.856 RESID 63 (K): H 8.495 8.495 8.205 0.290 RESID 64 (E): N 114.252 114.252 117.824 -3.572 RESID 64 (E): H 9.302 9.302 8.332 0.970 RESID 65 (S): N 114.586 114.586 114.008 0.578 RESID 65 (S): H 7.654 7.654 7.516 0.138 RESID 66 (T): N 117.176 117.176 118.341 -1.165 RESID 66 (T): H 8.735 8.735 8.622 0.113 RESID 67 (L): N 127.152 127.152 125.629 1.523 RESID 67 (L): H 9.359 9.359 8.633 0.726 RESID 68 (H): N 118.492 118.492 124.507 -6.015 RESID 68 (H): H 9.111 9.111 8.496 0.615 RESID 69 (L): N 125.249 125.249 130.488 -5.239 RESID 69 (L): H 8.721 8.721 8.443 0.278 RESID 70 (V): N 126.564 126.564 126.266 0.298 RESID 70 (V): H 9.191 9.191 8.856 0.335 RESID 71 (L): N 123.127 123.127 125.736 -2.609 RESID 71 (L): H 8.065 8.065 8.431 -0.366 RESID 72 (R): N 123.576 123.576 125.011 -1.435 RESID 72 (R): H 8.737 8.737 8.843 -0.106 RESID 73 (L): N 123.544 123.544 123.595 -0.051 RESID 73 (L): H 8.288 8.288 8.681 -0.393 RESID 74 (R): N 121.620 121.620 118.121 3.499 RESID 74 (R): H 8.486 8.486 7.820 0.666 RESID 75 (G): N 109.865 109.865 109.637 0.228 RESID 75 (G): H 8.479 8.479 8.785 -0.306 N HA C CA CB H RESID 3 (I): -2.529 ----- ----- ----- ----- -0.010 RESID 4 (F): -2.359 ----- ----- ----- ----- 0.048 RESID 5 (V): 4.680 ----- ----- ----- ----- 0.266 RESID 6 (K): -0.124 ----- ----- ----- ----- 0.596 RESID 7 (T): -1.450 ----- ----- ----- ----- 0.225 RESID 8 (L): -2.364 ----- ----- ----- ----- 0.385 RESID 9 (T): -5.535 ----- ----- ----- ----- -0.089 RESID 10 (G): 0.910 ----- ----- ----- ----- 0.087 RESID 11 (K): -0.497 ----- ----- ----- ----- -0.620 RESID 12 (T): -0.866 ----- ----- ----- ----- 0.240 RESID 13 (I): 0.663 ----- ----- ----- ----- 0.631 RESID 14 (T): 1.211 ----- ----- ----- ----- 0.423 RESID 15 (L): -2.739 ----- ----- ----- ----- -0.059 RESID 16 (E): -1.169 ----- ----- ----- ----- -0.239 RESID 17 (V): -1.165 ----- ----- ----- ----- 1.029 RESID 18 (E): -7.225 ----- ----- ----- ----- -0.032 RESID 20 (S): -8.787 ----- ----- ----- ----- -1.079 RESID 21 (D): 2.148 ----- ----- ----- ----- 0.634 RESID 22 (T): -6.145 ----- ----- ----- ----- -0.822 RESID 23 (I): -2.740 ----- ----- ----- ----- -0.174 RESID 24 (E): 1.425 ----- ----- ----- ----- 1.199 RESID 25 (N): 1.948 ----- ----- ----- ----- 0.401 RESID 26 (V): 1.069 ----- ----- ----- ----- -0.050 RESID 27 (K): -0.940 ----- ----- ----- ----- 0.214 RESID 28 (A): 1.024 ----- ----- ----- ----- 0.417 RESID 29 (K): 0.628 ----- ----- ----- ----- 0.337 RESID 30 (I): 0.857 ----- ----- ----- ----- -0.002 RESID 31 (Q): 3.077 ----- ----- ----- ----- 0.465 RESID 32 (D): 0.710 ----- ----- ----- ----- 0.292 RESID 33 (K): -4.456 ----- ----- ----- ----- -0.072 RESID 34 (E): -2.327 ----- ----- ----- ----- 0.348 RESID 35 (G): 0.757 ----- ----- ----- ----- 0.698 RESID 36 (I): -3.839 ----- ----- ----- ----- -1.029 RESID 39 (D): -1.914 ----- ----- ----- ----- -0.285 RESID 40 (Q): -0.800 ----- ----- ----- ----- 0.395 RESID 41 (Q): -1.639 ----- ----- ----- ----- 0.127 RESID 42 (R): -4.194 ----- ----- ----- ----- 0.066 RESID 43 (L): -4.111 ----- ----- ----- ----- 0.077 RESID 44 (I): -1.510 ----- ----- ----- ----- 0.364 RESID 45 (F): -2.309 ----- ----- ----- ----- -0.182 RESID 46 (A): 2.926 ----- ----- ----- ----- 0.284 RESID 47 (G): 0.384 ----- ----- ----- ----- -0.172 RESID 48 (K): -0.542 ----- ----- ----- ----- 0.093 RESID 49 (Q): 1.822 ----- ----- ----- ----- 0.142 RESID 50 (L): 0.699 ----- ----- ----- ----- 0.416 RESID 51 (E): -0.468 ----- ----- ----- ----- 0.143 RESID 52 (D): -6.335 ----- ----- ----- ----- -0.672 RESID 53 (G): -0.118 ----- ----- ----- ----- 0.032 RESID 54 (R): -1.676 ----- ----- ----- ----- -0.771 RESID 55 (T): -4.869 ----- ----- ----- ----- 0.431 RESID 56 (L): -6.726 ----- ----- ----- ----- -0.575 RESID 57 (S): -0.948 ----- ----- ----- ----- 0.337 RESID 58 (D): 2.062 ----- ----- ----- ----- -0.258 RESID 59 (Y): -0.712 ----- ----- ----- ----- -0.185 RESID 60 (N): -1.117 ----- ----- ----- ----- 0.434 RESID 61 (I): -2.129 ----- ----- ----- ----- -0.879 RESID 62 (Q): -1.677 ----- ----- ----- ----- -0.554 RESID 63 (K): 0.856 ----- ----- ----- ----- 0.290 RESID 64 (E): -3.572 ----- ----- ----- ----- 0.970 RESID 65 (S): 0.578 ----- ----- ----- ----- 0.138 RESID 66 (T): -1.165 ----- ----- ----- ----- 0.113 RESID 67 (L): 1.523 ----- ----- ----- ----- 0.726 RESID 68 (H): -6.015 ----- ----- ----- ----- 0.615 RESID 69 (L): -5.239 ----- ----- ----- ----- 0.278 RESID 70 (V): 0.298 ----- ----- ----- ----- 0.335 RESID 71 (L): -2.609 ----- ----- ----- ----- -0.366 RESID 72 (R): -1.435 ----- ----- ----- ----- -0.106 RESID 73 (L): -0.051 ----- ----- ----- ----- -0.393 RESID 74 (R): 3.499 ----- ----- ----- ----- 0.666 RESID 75 (G): 0.228 ----- ----- ----- ----- -0.306 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 71 Average Difference: 1.168 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 71 Average Difference: -0.105 +/- 0.479 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 125.419 -3.011 RESID 2 (Q): H 8.945 8.945 8.512 0.433 RESID 3 (I): N 114.615 114.615 114.872 -0.257 RESID 3 (I): H 8.299 8.299 8.268 0.031 RESID 4 (F): N 118.379 118.379 121.210 -2.831 RESID 4 (F): H 8.579 8.579 8.854 -0.275 RESID 5 (V): N 120.954 120.954 120.899 0.055 RESID 5 (V): H 9.296 9.296 8.790 0.506 RESID 6 (K): N 127.447 127.447 129.196 -1.749 RESID 6 (K): H 8.879 8.879 8.527 0.352 RESID 7 (T): N 115.299 115.299 116.461 -1.162 RESID 7 (T): H 8.744 8.744 8.262 0.482 RESID 8 (L): N 120.685 120.685 119.615 1.070 RESID 8 (L): H 9.034 9.034 8.578 0.456 RESID 9 (T): N 105.749 105.749 107.407 -1.658 RESID 9 (T): H 7.669 7.669 7.662 0.007 RESID 10 (G): N 108.810 108.810 109.471 -0.661 RESID 10 (G): H 7.833 7.833 7.572 0.261 RESID 11 (K): N 121.383 121.383 122.384 -1.001 RESID 11 (K): H 7.259 7.259 7.739 -0.480 RESID 12 (T): N 120.278 120.278 122.675 -2.397 RESID 12 (T): H 8.651 8.651 8.564 0.087 RESID 13 (I): N 127.477 127.477 127.261 0.216 RESID 13 (I): H 9.540 9.540 8.859 0.681 RESID 14 (T): N 121.613 121.613 120.612 1.001 RESID 14 (T): H 8.750 8.750 8.420 0.330 RESID 15 (L): N 124.946 124.946 126.256 -1.310 RESID 15 (L): H 8.729 8.729 8.665 0.064 RESID 16 (E): N 122.227 122.227 121.951 0.276 RESID 16 (E): H 8.141 8.141 8.474 -0.333 RESID 17 (V): N 117.285 117.285 123.678 -6.393 RESID 17 (V): H 8.941 8.941 8.019 0.922 RESID 18 (E): N 118.997 118.997 127.781 -8.784 RESID 18 (E): H 8.659 8.659 8.526 0.133 RESID 20 (S): N 103.080 103.080 112.025 -8.945 RESID 20 (S): H 7.035 7.035 8.135 -1.100 RESID 21 (D): N 123.134 123.134 121.072 2.062 RESID 21 (D): H 8.003 8.003 7.348 0.655 RESID 22 (T): N 108.684 108.684 112.798 -4.114 RESID 22 (T): H 7.893 7.893 8.452 -0.559 RESID 23 (I): N 120.936 120.936 122.872 -1.936 RESID 23 (I): H 8.543 8.543 9.073 -0.530 RESID 24 (E): N 120.830 120.830 120.139 0.691 RESID 24 (E): H 9.760 9.760 8.159 1.601 RESID 25 (N): N 121.026 121.026 118.268 2.758 RESID 25 (N): H 7.927 7.927 7.661 0.266 RESID 26 (V): N 121.828 121.828 120.852 0.976 RESID 26 (V): H 8.103 8.103 8.117 -0.014 RESID 27 (K): N 118.641 118.641 119.371 -0.730 RESID 27 (K): H 8.577 8.577 8.293 0.284 RESID 28 (A): N 123.566 123.566 122.013 1.553 RESID 28 (A): H 8.055 8.055 7.793 0.262 RESID 29 (K): N 119.910 119.910 120.175 -0.265 RESID 29 (K): H 7.873 7.873 7.495 0.378 RESID 30 (I): N 120.937 120.937 119.245 1.692 RESID 30 (I): H 8.262 8.262 8.263 -0.001 RESID 31 (Q): N 123.250 123.250 119.783 3.467 RESID 31 (Q): H 8.572 8.572 8.152 0.420 RESID 32 (D): N 119.468 119.468 119.229 0.239 RESID 32 (D): H 8.052 8.052 7.839 0.213 RESID 33 (K): N 115.157 115.157 119.544 -4.387 RESID 33 (K): H 7.447 7.447 7.598 -0.151 RESID 34 (E): N 113.856 113.856 116.746 -2.890 RESID 34 (E): H 8.719 8.719 8.329 0.390 RESID 35 (G): N 108.551 108.551 107.813 0.738 RESID 35 (G): H 8.507 8.507 7.672 0.835 RESID 36 (I): N 119.943 119.943 121.174 -1.231 RESID 36 (I): H 6.147 6.147 7.389 -1.242 RESID 39 (D): N 113.228 113.228 116.648 -3.420 RESID 39 (D): H 8.540 8.540 8.675 -0.135 RESID 40 (Q): N 116.604 116.604 116.180 0.424 RESID 40 (Q): H 7.761 7.761 7.643 0.118 RESID 41 (Q): N 117.236 117.236 119.899 -2.663 RESID 41 (Q): H 7.438 7.438 7.443 -0.005 RESID 42 (R): N 122.253 122.253 124.710 -2.457 RESID 42 (R): H 8.381 8.381 8.463 -0.082 RESID 43 (L): N 123.939 123.939 127.782 -3.843 RESID 43 (L): H 8.873 8.873 8.718 0.155 RESID 44 (I): N 122.126 122.126 121.886 0.240 RESID 44 (I): H 9.147 9.147 8.487 0.660 RESID 45 (F): N 125.527 125.527 129.077 -3.550 RESID 45 (F): H 8.895 8.895 8.824 0.071 RESID 46 (A): N 132.646 132.646 129.357 3.289 RESID 46 (A): H 9.033 9.033 8.679 0.354 RESID 47 (G): N 102.802 102.802 102.085 0.717 RESID 47 (G): H 8.265 8.265 8.135 0.130 RESID 48 (K): N 121.141 121.141 121.443 -0.302 RESID 48 (K): H 7.956 7.956 7.971 -0.015 RESID 49 (Q): N 122.737 122.737 115.862 6.875 RESID 49 (Q): H 8.693 8.693 8.611 0.082 RESID 50 (L): N 125.580 125.580 116.714 8.866 RESID 50 (L): H 8.575 8.575 7.802 0.773 RESID 51 (E): N 122.984 122.984 123.172 -0.188 RESID 51 (E): H 8.406 8.406 8.149 0.257 RESID 52 (D): N 120.142 120.142 127.859 -7.717 RESID 52 (D): H 8.163 8.163 8.833 -0.670 RESID 53 (G): N 108.221 108.221 108.007 0.214 RESID 53 (G): H 8.290 8.290 7.775 0.515 RESID 54 (R): N 119.053 119.053 119.100 -0.047 RESID 54 (R): H 7.487 7.487 8.290 -0.803 RESID 55 (T): N 108.479 108.479 114.410 -5.931 RESID 55 (T): H 8.833 8.833 8.018 0.815 RESID 56 (L): N 117.731 117.731 124.929 -7.198 RESID 56 (L): H 8.141 8.141 8.730 -0.589 RESID 57 (S): N 113.175 113.175 113.917 -0.742 RESID 57 (S): H 8.493 8.493 8.368 0.125 RESID 58 (D): N 124.176 124.176 122.741 1.435 RESID 58 (D): H 7.937 7.937 7.960 -0.023 RESID 59 (Y): N 115.426 115.426 116.364 -0.938 RESID 59 (Y): H 7.264 7.264 7.450 -0.186 RESID 60 (N): N 115.641 115.641 115.287 0.354 RESID 60 (N): H 8.155 8.155 7.761 0.394 RESID 61 (I): N 118.537 118.537 120.672 -2.135 RESID 61 (I): H 7.229 7.229 7.943 -0.714 RESID 62 (Q): N 124.612 124.612 125.600 -0.988 RESID 62 (Q): H 7.632 7.632 8.432 -0.800 RESID 63 (K): N 120.190 120.190 119.059 1.131 RESID 63 (K): H 8.495 8.495 8.377 0.118 RESID 64 (E): N 114.252 114.252 115.933 -1.681 RESID 64 (E): H 9.302 9.302 8.490 0.812 RESID 65 (S): N 114.586 114.586 114.020 0.566 RESID 65 (S): H 7.654 7.654 7.619 0.035 RESID 66 (T): N 117.176 117.176 115.995 1.181 RESID 66 (T): H 8.735 8.735 8.708 0.027 RESID 67 (L): N 127.152 127.152 126.094 1.058 RESID 67 (L): H 9.359 9.359 8.478 0.881 RESID 68 (H): N 118.492 118.492 124.682 -6.190 RESID 68 (H): H 9.111 9.111 8.798 0.313 RESID 69 (L): N 125.249 125.249 131.097 -5.848 RESID 69 (L): H 8.721 8.721 8.734 -0.013 RESID 70 (V): N 126.564 126.564 126.338 0.226 RESID 70 (V): H 9.191 9.191 8.919 0.272 RESID 71 (L): N 123.127 123.127 125.841 -2.714 RESID 71 (L): H 8.065 8.065 8.361 -0.296 RESID 72 (R): N 123.576 123.576 122.958 0.618 RESID 72 (R): H 8.737 8.737 8.362 0.375 RESID 73 (L): N 123.544 123.544 119.200 4.344 RESID 73 (L): H 8.288 8.288 8.064 0.224 RESID 74 (R): N 121.620 121.620 122.348 -0.728 RESID 74 (R): H 8.486 8.486 8.453 0.033 RESID 75 (G): N 109.865 109.865 110.579 -0.714 RESID 75 (G): H 8.479 8.479 8.115 0.364 N HA C CA CB H RESID 3 (I): -0.257 ----- ----- ----- ----- 0.031 RESID 4 (F): -2.831 ----- ----- ----- ----- -0.275 RESID 5 (V): 0.055 ----- ----- ----- ----- 0.506 RESID 6 (K): -1.749 ----- ----- ----- ----- 0.352 RESID 7 (T): -1.162 ----- ----- ----- ----- 0.482 RESID 8 (L): 1.070 ----- ----- ----- ----- 0.456 RESID 9 (T): -1.658 ----- ----- ----- ----- 0.007 RESID 10 (G): -0.661 ----- ----- ----- ----- 0.261 RESID 11 (K): -1.001 ----- ----- ----- ----- -0.480 RESID 12 (T): -2.397 ----- ----- ----- ----- 0.087 RESID 13 (I): 0.216 ----- ----- ----- ----- 0.681 RESID 14 (T): 1.001 ----- ----- ----- ----- 0.330 RESID 15 (L): -1.310 ----- ----- ----- ----- 0.064 RESID 16 (E): 0.276 ----- ----- ----- ----- -0.333 RESID 17 (V): -6.393 ----- ----- ----- ----- 0.922 RESID 18 (E): -8.784 ----- ----- ----- ----- 0.133 RESID 20 (S): -8.945 ----- ----- ----- ----- -1.100 RESID 21 (D): 2.062 ----- ----- ----- ----- 0.655 RESID 22 (T): -4.114 ----- ----- ----- ----- -0.559 RESID 23 (I): -1.936 ----- ----- ----- ----- -0.530 RESID 24 (E): 0.691 ----- ----- ----- ----- 1.601 RESID 25 (N): 2.758 ----- ----- ----- ----- 0.266 RESID 26 (V): 0.976 ----- ----- ----- ----- -0.014 RESID 27 (K): -0.730 ----- ----- ----- ----- 0.284 RESID 28 (A): 1.553 ----- ----- ----- ----- 0.262 RESID 29 (K): -0.265 ----- ----- ----- ----- 0.378 RESID 30 (I): 1.692 ----- ----- ----- ----- -0.001 RESID 31 (Q): 3.467 ----- ----- ----- ----- 0.420 RESID 32 (D): 0.239 ----- ----- ----- ----- 0.213 RESID 33 (K): -4.387 ----- ----- ----- ----- -0.151 RESID 34 (E): -2.890 ----- ----- ----- ----- 0.390 RESID 35 (G): 0.738 ----- ----- ----- ----- 0.835 RESID 36 (I): -1.231 ----- ----- ----- ----- -1.242 RESID 39 (D): -3.420 ----- ----- ----- ----- -0.135 RESID 40 (Q): 0.424 ----- ----- ----- ----- 0.118 RESID 41 (Q): -2.663 ----- ----- ----- ----- -0.005 RESID 42 (R): -2.457 ----- ----- ----- ----- -0.082 RESID 43 (L): -3.843 ----- ----- ----- ----- 0.155 RESID 44 (I): 0.240 ----- ----- ----- ----- 0.660 RESID 45 (F): -3.550 ----- ----- ----- ----- 0.071 RESID 46 (A): 3.289 ----- ----- ----- ----- 0.354 RESID 47 (G): 0.717 ----- ----- ----- ----- 0.130 RESID 48 (K): -0.302 ----- ----- ----- ----- -0.015 RESID 49 (Q): 6.875 ----- ----- ----- ----- 0.082 RESID 50 (L): 8.866 ----- ----- ----- ----- 0.773 RESID 51 (E): -0.188 ----- ----- ----- ----- 0.257 RESID 52 (D): -7.717 ----- ----- ----- ----- -0.670 RESID 53 (G): 0.214 ----- ----- ----- ----- 0.515 RESID 54 (R): -0.047 ----- ----- ----- ----- -0.803 RESID 55 (T): -5.931 ----- ----- ----- ----- 0.815 RESID 56 (L): -7.198 ----- ----- ----- ----- -0.589 RESID 57 (S): -0.742 ----- ----- ----- ----- 0.125 RESID 58 (D): 1.435 ----- ----- ----- ----- -0.023 RESID 59 (Y): -0.938 ----- ----- ----- ----- -0.186 RESID 60 (N): 0.354 ----- ----- ----- ----- 0.394 RESID 61 (I): -2.135 ----- ----- ----- ----- -0.714 RESID 62 (Q): -0.988 ----- ----- ----- ----- -0.800 RESID 63 (K): 1.131 ----- ----- ----- ----- 0.118 RESID 64 (E): -1.681 ----- ----- ----- ----- 0.812 RESID 65 (S): 0.566 ----- ----- ----- ----- 0.035 RESID 66 (T): 1.181 ----- ----- ----- ----- 0.027 RESID 67 (L): 1.058 ----- ----- ----- ----- 0.881 RESID 68 (H): -6.190 ----- ----- ----- ----- 0.313 RESID 69 (L): -5.848 ----- ----- ----- ----- -0.013 RESID 70 (V): 0.226 ----- ----- ----- ----- 0.272 RESID 71 (L): -2.714 ----- ----- ----- ----- -0.296 RESID 72 (R): 0.618 ----- ----- ----- ----- 0.375 RESID 73 (L): 4.344 ----- ----- ----- ----- 0.224 RESID 74 (R): -0.728 ----- ----- ----- ----- 0.033 RESID 75 (G): -0.714 ----- ----- ----- ----- 0.364 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 71 Average Difference: 0.949 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 71 Average Difference: -0.126 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 123.790 -1.382 RESID 2 (Q): H 8.945 8.945 8.409 0.536 RESID 3 (I): N 114.615 114.615 115.885 -1.270 RESID 3 (I): H 8.299 8.299 8.210 0.089 RESID 4 (F): N 118.379 118.379 122.064 -3.685 RESID 4 (F): H 8.579 8.579 8.917 -0.338 RESID 5 (V): N 120.954 120.954 122.740 -1.786 RESID 5 (V): H 9.296 9.296 8.909 0.387 RESID 6 (K): N 127.447 127.447 128.453 -1.006 RESID 6 (K): H 8.879 8.879 8.499 0.380 RESID 7 (T): N 115.299 115.299 117.312 -2.013 RESID 7 (T): H 8.744 8.744 8.424 0.320 RESID 8 (L): N 120.685 120.685 123.465 -2.780 RESID 8 (L): H 9.034 9.034 9.169 -0.135 RESID 9 (T): N 105.749 105.749 109.972 -4.223 RESID 9 (T): H 7.669 7.669 7.906 -0.237 RESID 10 (G): N 108.810 108.810 109.297 -0.487 RESID 10 (G): H 7.833 7.833 7.605 0.228 RESID 11 (K): N 121.383 121.383 121.164 0.219 RESID 11 (K): H 7.259 7.259 7.905 -0.646 RESID 12 (T): N 120.278 120.278 122.213 -1.935 RESID 12 (T): H 8.651 8.651 8.366 0.285 RESID 13 (I): N 127.477 127.477 127.706 -0.229 RESID 13 (I): H 9.540 9.540 8.510 1.030 RESID 14 (T): N 121.613 121.613 118.656 2.957 RESID 14 (T): H 8.750 8.750 8.428 0.322 RESID 15 (L): N 124.946 124.946 123.525 1.421 RESID 15 (L): H 8.729 8.729 8.510 0.219 RESID 16 (E): N 122.227 122.227 124.583 -2.356 RESID 16 (E): H 8.141 8.141 8.440 -0.299 RESID 17 (V): N 117.285 117.285 121.047 -3.762 RESID 17 (V): H 8.941 8.941 8.258 0.683 RESID 18 (E): N 118.997 118.997 126.029 -7.032 RESID 18 (E): H 8.659 8.659 8.444 0.215 RESID 20 (S): N 103.080 103.080 110.642 -7.562 RESID 20 (S): H 7.035 7.035 8.271 -1.236 RESID 21 (D): N 123.134 123.134 121.621 1.513 RESID 21 (D): H 8.003 8.003 7.468 0.535 RESID 22 (T): N 108.684 108.684 113.490 -4.806 RESID 22 (T): H 7.893 7.893 8.195 -0.302 RESID 23 (I): N 120.936 120.936 123.556 -2.620 RESID 23 (I): H 8.543 8.543 8.948 -0.405 RESID 24 (E): N 120.830 120.830 119.297 1.533 RESID 24 (E): H 9.760 9.760 8.194 1.566 RESID 25 (N): N 121.026 121.026 118.897 2.129 RESID 25 (N): H 7.927 7.927 7.497 0.430 RESID 26 (V): N 121.828 121.828 121.274 0.554 RESID 26 (V): H 8.103 8.103 8.064 0.039 RESID 27 (K): N 118.641 118.641 118.922 -0.281 RESID 27 (K): H 8.577 8.577 8.026 0.551 RESID 28 (A): N 123.566 123.566 122.226 1.340 RESID 28 (A): H 8.055 8.055 7.516 0.539 RESID 29 (K): N 119.910 119.910 119.348 0.562 RESID 29 (K): H 7.873 7.873 7.827 0.046 RESID 30 (I): N 120.937 120.937 120.030 0.907 RESID 30 (I): H 8.262 8.262 8.263 -0.001 RESID 31 (Q): N 123.250 123.250 119.519 3.731 RESID 31 (Q): H 8.572 8.572 8.050 0.522 RESID 32 (D): N 119.468 119.468 118.688 0.780 RESID 32 (D): H 8.052 8.052 7.454 0.598 RESID 33 (K): N 115.157 115.157 119.481 -4.324 RESID 33 (K): H 7.447 7.447 7.561 -0.114 RESID 34 (E): N 113.856 113.856 115.628 -1.772 RESID 34 (E): H 8.719 8.719 8.249 0.470 RESID 35 (G): N 108.551 108.551 108.329 0.222 RESID 35 (G): H 8.507 8.507 7.729 0.778 RESID 36 (I): N 119.943 119.943 121.228 -1.285 RESID 36 (I): H 6.147 6.147 7.451 -1.304 RESID 39 (D): N 113.228 113.228 116.004 -2.776 RESID 39 (D): H 8.540 8.540 8.303 0.237 RESID 40 (Q): N 116.604 116.604 114.611 1.993 RESID 40 (Q): H 7.761 7.761 7.592 0.169 RESID 41 (Q): N 117.236 117.236 119.461 -2.225 RESID 41 (Q): H 7.438 7.438 7.095 0.343 RESID 42 (R): N 122.253 122.253 124.196 -1.943 RESID 42 (R): H 8.381 8.381 8.192 0.189 RESID 43 (L): N 123.939 123.939 127.412 -3.473 RESID 43 (L): H 8.873 8.873 8.821 0.052 RESID 44 (I): N 122.126 122.126 124.169 -2.043 RESID 44 (I): H 9.147 9.147 8.912 0.235 RESID 45 (F): N 125.527 125.527 127.574 -2.047 RESID 45 (F): H 8.895 8.895 9.110 -0.215 RESID 46 (A): N 132.646 132.646 129.012 3.634 RESID 46 (A): H 9.033 9.033 8.720 0.313 RESID 47 (G): N 102.802 102.802 101.516 1.286 RESID 47 (G): H 8.265 8.265 8.385 -0.120 RESID 48 (K): N 121.141 121.141 121.572 -0.431 RESID 48 (K): H 7.956 7.956 7.664 0.292 RESID 49 (Q): N 122.737 122.737 121.383 1.354 RESID 49 (Q): H 8.693 8.693 8.526 0.167 RESID 50 (L): N 125.580 125.580 125.909 -0.329 RESID 50 (L): H 8.575 8.575 8.317 0.258 RESID 51 (E): N 122.984 122.984 123.869 -0.885 RESID 51 (E): H 8.406 8.406 8.356 0.050 RESID 52 (D): N 120.142 120.142 128.899 -8.757 RESID 52 (D): H 8.163 8.163 8.980 -0.817 RESID 53 (G): N 108.221 108.221 105.256 2.965 RESID 53 (G): H 8.290 8.290 7.886 0.404 RESID 54 (R): N 119.053 119.053 120.411 -1.358 RESID 54 (R): H 7.487 7.487 8.050 -0.563 RESID 55 (T): N 108.479 108.479 111.494 -3.015 RESID 55 (T): H 8.833 8.833 8.055 0.778 RESID 56 (L): N 117.731 117.731 122.290 -4.559 RESID 56 (L): H 8.141 8.141 8.534 -0.393 RESID 57 (S): N 113.175 113.175 112.274 0.901 RESID 57 (S): H 8.493 8.493 7.960 0.533 RESID 58 (D): N 124.176 124.176 122.630 1.546 RESID 58 (D): H 7.937 7.937 8.163 -0.226 RESID 59 (Y): N 115.426 115.426 114.971 0.455 RESID 59 (Y): H 7.264 7.264 7.734 -0.470 RESID 60 (N): N 115.641 115.641 114.315 1.326 RESID 60 (N): H 8.155 8.155 7.604 0.551 RESID 61 (I): N 118.537 118.537 119.001 -0.464 RESID 61 (I): H 7.229 7.229 7.955 -0.726 RESID 62 (Q): N 124.612 124.612 120.038 4.574 RESID 62 (Q): H 7.632 7.632 8.115 -0.483 RESID 63 (K): N 120.190 120.190 119.935 0.255 RESID 63 (K): H 8.495 8.495 8.560 -0.065 RESID 64 (E): N 114.252 114.252 118.255 -4.003 RESID 64 (E): H 9.302 9.302 8.598 0.704 RESID 65 (S): N 114.586 114.586 112.831 1.755 RESID 65 (S): H 7.654 7.654 7.569 0.085 RESID 66 (T): N 117.176 117.176 118.340 -1.164 RESID 66 (T): H 8.735 8.735 8.512 0.223 RESID 67 (L): N 127.152 127.152 127.294 -0.142 RESID 67 (L): H 9.359 9.359 9.041 0.318 RESID 68 (H): N 118.492 118.492 124.808 -6.316 RESID 68 (H): H 9.111 9.111 8.755 0.356 RESID 69 (L): N 125.249 125.249 131.049 -5.800 RESID 69 (L): H 8.721 8.721 8.659 0.062 RESID 70 (V): N 126.564 126.564 127.271 -0.707 RESID 70 (V): H 9.191 9.191 8.861 0.330 RESID 71 (L): N 123.127 123.127 121.714 1.413 RESID 71 (L): H 8.065 8.065 8.316 -0.251 RESID 72 (R): N 123.576 123.576 125.238 -1.662 RESID 72 (R): H 8.737 8.737 8.499 0.238 RESID 73 (L): N 123.544 123.544 121.535 2.009 RESID 73 (L): H 8.288 8.288 8.631 -0.343 RESID 74 (R): N 121.620 121.620 124.579 -2.959 RESID 74 (R): H 8.486 8.486 8.252 0.234 RESID 75 (G): N 109.865 109.865 108.789 1.076 RESID 75 (G): H 8.479 8.479 8.102 0.377 N HA C CA CB H RESID 3 (I): -1.270 ----- ----- ----- ----- 0.089 RESID 4 (F): -3.685 ----- ----- ----- ----- -0.338 RESID 5 (V): -1.786 ----- ----- ----- ----- 0.387 RESID 6 (K): -1.006 ----- ----- ----- ----- 0.380 RESID 7 (T): -2.013 ----- ----- ----- ----- 0.320 RESID 8 (L): -2.780 ----- ----- ----- ----- -0.135 RESID 9 (T): -4.223 ----- ----- ----- ----- -0.237 RESID 10 (G): -0.487 ----- ----- ----- ----- 0.228 RESID 11 (K): 0.219 ----- ----- ----- ----- -0.646 RESID 12 (T): -1.935 ----- ----- ----- ----- 0.285 RESID 13 (I): -0.229 ----- ----- ----- ----- 1.030 RESID 14 (T): 2.957 ----- ----- ----- ----- 0.322 RESID 15 (L): 1.421 ----- ----- ----- ----- 0.219 RESID 16 (E): -2.356 ----- ----- ----- ----- -0.299 RESID 17 (V): -3.762 ----- ----- ----- ----- 0.683 RESID 18 (E): -7.032 ----- ----- ----- ----- 0.215 RESID 20 (S): -7.562 ----- ----- ----- ----- -1.236 RESID 21 (D): 1.513 ----- ----- ----- ----- 0.535 RESID 22 (T): -4.806 ----- ----- ----- ----- -0.302 RESID 23 (I): -2.620 ----- ----- ----- ----- -0.405 RESID 24 (E): 1.533 ----- ----- ----- ----- 1.566 RESID 25 (N): 2.129 ----- ----- ----- ----- 0.430 RESID 26 (V): 0.554 ----- ----- ----- ----- 0.039 RESID 27 (K): -0.281 ----- ----- ----- ----- 0.551 RESID 28 (A): 1.340 ----- ----- ----- ----- 0.539 RESID 29 (K): 0.562 ----- ----- ----- ----- 0.046 RESID 30 (I): 0.907 ----- ----- ----- ----- -0.001 RESID 31 (Q): 3.731 ----- ----- ----- ----- 0.522 RESID 32 (D): 0.780 ----- ----- ----- ----- 0.598 RESID 33 (K): -4.324 ----- ----- ----- ----- -0.114 RESID 34 (E): -1.772 ----- ----- ----- ----- 0.470 RESID 35 (G): 0.222 ----- ----- ----- ----- 0.778 RESID 36 (I): -1.285 ----- ----- ----- ----- -1.304 RESID 39 (D): -2.776 ----- ----- ----- ----- 0.237 RESID 40 (Q): 1.993 ----- ----- ----- ----- 0.169 RESID 41 (Q): -2.225 ----- ----- ----- ----- 0.343 RESID 42 (R): -1.943 ----- ----- ----- ----- 0.189 RESID 43 (L): -3.473 ----- ----- ----- ----- 0.052 RESID 44 (I): -2.043 ----- ----- ----- ----- 0.235 RESID 45 (F): -2.047 ----- ----- ----- ----- -0.215 RESID 46 (A): 3.634 ----- ----- ----- ----- 0.313 RESID 47 (G): 1.286 ----- ----- ----- ----- -0.120 RESID 48 (K): -0.431 ----- ----- ----- ----- 0.292 RESID 49 (Q): 1.354 ----- ----- ----- ----- 0.167 RESID 50 (L): -0.329 ----- ----- ----- ----- 0.258 RESID 51 (E): -0.885 ----- ----- ----- ----- 0.050 RESID 52 (D): -8.757 ----- ----- ----- ----- -0.817 RESID 53 (G): 2.965 ----- ----- ----- ----- 0.404 RESID 54 (R): -1.358 ----- ----- ----- ----- -0.563 RESID 55 (T): -3.015 ----- ----- ----- ----- 0.778 RESID 56 (L): -4.559 ----- ----- ----- ----- -0.393 RESID 57 (S): 0.901 ----- ----- ----- ----- 0.533 RESID 58 (D): 1.546 ----- ----- ----- ----- -0.226 RESID 59 (Y): 0.455 ----- ----- ----- ----- -0.470 RESID 60 (N): 1.326 ----- ----- ----- ----- 0.551 RESID 61 (I): -0.464 ----- ----- ----- ----- -0.726 RESID 62 (Q): 4.574 ----- ----- ----- ----- -0.483 RESID 63 (K): 0.255 ----- ----- ----- ----- -0.065 RESID 64 (E): -4.003 ----- ----- ----- ----- 0.704 RESID 65 (S): 1.755 ----- ----- ----- ----- 0.085 RESID 66 (T): -1.164 ----- ----- ----- ----- 0.223 RESID 67 (L): -0.142 ----- ----- ----- ----- 0.318 RESID 68 (H): -6.316 ----- ----- ----- ----- 0.356 RESID 69 (L): -5.800 ----- ----- ----- ----- 0.062 RESID 70 (V): -0.707 ----- ----- ----- ----- 0.330 RESID 71 (L): 1.413 ----- ----- ----- ----- -0.251 RESID 72 (R): -1.662 ----- ----- ----- ----- 0.238 RESID 73 (L): 2.009 ----- ----- ----- ----- -0.343 RESID 74 (R): -2.959 ----- ----- ----- ----- 0.234 RESID 75 (G): 1.076 ----- ----- ----- ----- 0.377 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 71 Average Difference: 0.975 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 71 Average Difference: -0.121 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 122.055 0.353 RESID 2 (Q): H 8.945 8.945 8.362 0.583 RESID 3 (I): N 114.615 114.615 116.198 -1.583 RESID 3 (I): H 8.299 8.299 8.017 0.282 RESID 4 (F): N 118.379 118.379 121.439 -3.060 RESID 4 (F): H 8.579 8.579 9.118 -0.539 RESID 5 (V): N 120.954 120.954 123.231 -2.277 RESID 5 (V): H 9.296 9.296 9.084 0.212 RESID 6 (K): N 127.447 127.447 128.616 -1.169 RESID 6 (K): H 8.879 8.879 8.558 0.321 RESID 7 (T): N 115.299 115.299 111.004 4.295 RESID 7 (T): H 8.744 8.744 7.983 0.761 RESID 8 (L): N 120.685 120.685 118.131 2.554 RESID 8 (L): H 9.034 9.034 9.218 -0.184 RESID 9 (T): N 105.749 105.749 111.383 -5.634 RESID 9 (T): H 7.669 7.669 7.638 0.031 RESID 10 (G): N 108.810 108.810 109.316 -0.506 RESID 10 (G): H 7.833 7.833 7.598 0.235 RESID 11 (K): N 121.383 121.383 122.236 -0.853 RESID 11 (K): H 7.259 7.259 7.927 -0.668 RESID 12 (T): N 120.278 120.278 117.440 2.838 RESID 12 (T): H 8.651 8.651 8.071 0.580 RESID 13 (I): N 127.477 127.477 121.249 6.228 RESID 13 (I): H 9.540 9.540 8.339 1.201 RESID 14 (T): N 121.613 121.613 116.924 4.689 RESID 14 (T): H 8.750 8.750 8.382 0.368 RESID 15 (L): N 124.946 124.946 122.409 2.537 RESID 15 (L): H 8.729 8.729 8.244 0.485 RESID 16 (E): N 122.227 122.227 125.017 -2.790 RESID 16 (E): H 8.141 8.141 8.560 -0.419 RESID 17 (V): N 117.285 117.285 120.842 -3.557 RESID 17 (V): H 8.941 8.941 7.828 1.113 RESID 18 (E): N 118.997 118.997 126.082 -7.085 RESID 18 (E): H 8.659 8.659 8.271 0.388 RESID 20 (S): N 103.080 103.080 111.622 -8.542 RESID 20 (S): H 7.035 7.035 8.208 -1.173 RESID 21 (D): N 123.134 123.134 121.507 1.627 RESID 21 (D): H 8.003 8.003 7.550 0.454 RESID 22 (T): N 108.684 108.684 113.866 -5.182 RESID 22 (T): H 7.893 7.893 8.173 -0.280 RESID 23 (I): N 120.936 120.936 123.830 -2.894 RESID 23 (I): H 8.543 8.543 8.874 -0.331 RESID 24 (E): N 120.830 120.830 120.097 0.733 RESID 24 (E): H 9.760 9.760 8.323 1.437 RESID 25 (N): N 121.026 121.026 118.346 2.680 RESID 25 (N): H 7.927 7.927 7.595 0.332 RESID 26 (V): N 121.828 121.828 121.044 0.784 RESID 26 (V): H 8.103 8.103 8.056 0.047 RESID 27 (K): N 118.641 118.641 119.012 -0.371 RESID 27 (K): H 8.577 8.577 7.988 0.589 RESID 28 (A): N 123.566 123.566 121.569 1.997 RESID 28 (A): H 8.055 8.055 7.609 0.446 RESID 29 (K): N 119.910 119.910 118.886 1.024 RESID 29 (K): H 7.873 7.873 7.692 0.181 RESID 30 (I): N 120.937 120.937 119.842 1.095 RESID 30 (I): H 8.262 8.262 8.267 -0.005 RESID 31 (Q): N 123.250 123.250 118.678 4.572 RESID 31 (Q): H 8.572 8.572 8.197 0.375 RESID 32 (D): N 119.468 119.468 119.941 -0.473 RESID 32 (D): H 8.052 8.052 7.536 0.516 RESID 33 (K): N 115.157 115.157 119.267 -4.110 RESID 33 (K): H 7.447 7.447 7.416 0.031 RESID 34 (E): N 113.856 113.856 117.389 -3.533 RESID 34 (E): H 8.719 8.719 8.402 0.317 RESID 35 (G): N 108.551 108.551 108.037 0.514 RESID 35 (G): H 8.507 8.507 7.905 0.602 RESID 36 (I): N 119.943 119.943 118.534 1.409 RESID 36 (I): H 6.147 6.147 7.606 -1.459 RESID 39 (D): N 113.228 113.228 115.790 -2.562 RESID 39 (D): H 8.540 8.540 8.402 0.138 RESID 40 (Q): N 116.604 116.604 115.706 0.898 RESID 40 (Q): H 7.761 7.761 7.485 0.276 RESID 41 (Q): N 117.236 117.236 119.406 -2.170 RESID 41 (Q): H 7.438 7.438 7.261 0.177 RESID 42 (R): N 122.253 122.253 125.985 -3.732 RESID 42 (R): H 8.381 8.381 8.170 0.211 RESID 43 (L): N 123.939 123.939 127.604 -3.665 RESID 43 (L): H 8.873 8.873 8.808 0.065 RESID 44 (I): N 122.126 122.126 123.715 -1.589 RESID 44 (I): H 9.147 9.147 8.799 0.348 RESID 45 (F): N 125.527 125.527 127.163 -1.636 RESID 45 (F): H 8.895 8.895 9.118 -0.223 RESID 46 (A): N 132.646 132.646 130.219 2.427 RESID 46 (A): H 9.033 9.033 8.628 0.405 RESID 47 (G): N 102.802 102.802 103.847 -1.045 RESID 47 (G): H 8.265 8.265 8.561 -0.296 RESID 48 (K): N 121.141 121.141 121.563 -0.422 RESID 48 (K): H 7.956 7.956 7.606 0.350 RESID 49 (Q): N 122.737 122.737 125.060 -2.323 RESID 49 (Q): H 8.693 8.693 8.670 0.023 RESID 50 (L): N 125.580 125.580 127.199 -1.619 RESID 50 (L): H 8.575 8.575 8.411 0.164 RESID 51 (E): N 122.984 122.984 124.025 -1.041 RESID 51 (E): H 8.406 8.406 8.240 0.166 RESID 52 (D): N 120.142 120.142 126.911 -6.769 RESID 52 (D): H 8.163 8.163 8.795 -0.632 RESID 53 (G): N 108.221 108.221 107.205 1.016 RESID 53 (G): H 8.290 8.290 8.305 -0.015 RESID 54 (R): N 119.053 119.053 119.480 -0.427 RESID 54 (R): H 7.487 7.487 8.008 -0.521 RESID 55 (T): N 108.479 108.479 110.813 -2.334 RESID 55 (T): H 8.833 8.833 8.059 0.774 RESID 56 (L): N 117.731 117.731 121.441 -3.710 RESID 56 (L): H 8.141 8.141 8.548 -0.407 RESID 57 (S): N 113.175 113.175 113.853 -0.678 RESID 57 (S): H 8.493 8.493 7.994 0.499 RESID 58 (D): N 124.176 124.176 122.523 1.653 RESID 58 (D): H 7.937 7.937 8.272 -0.335 RESID 59 (Y): N 115.426 115.426 115.171 0.255 RESID 59 (Y): H 7.264 7.264 7.558 -0.294 RESID 60 (N): N 115.641 115.641 115.288 0.353 RESID 60 (N): H 8.155 8.155 7.600 0.555 RESID 61 (I): N 118.537 118.537 120.554 -2.017 RESID 61 (I): H 7.229 7.229 8.037 -0.808 RESID 62 (Q): N 124.612 124.612 126.044 -1.432 RESID 62 (Q): H 7.632 7.632 8.360 -0.728 RESID 63 (K): N 120.190 120.190 119.926 0.264 RESID 63 (K): H 8.495 8.495 8.547 -0.052 RESID 64 (E): N 114.252 114.252 119.976 -5.724 RESID 64 (E): H 9.302 9.302 8.594 0.708 RESID 65 (S): N 114.586 114.586 113.487 1.099 RESID 65 (S): H 7.654 7.654 7.391 0.263 RESID 66 (T): N 117.176 117.176 116.791 0.385 RESID 66 (T): H 8.735 8.735 8.559 0.176 RESID 67 (L): N 127.152 127.152 130.555 -3.403 RESID 67 (L): H 9.359 9.359 9.154 0.205 RESID 68 (H): N 118.492 118.492 124.891 -6.399 RESID 68 (H): H 9.111 9.111 8.734 0.377 RESID 69 (L): N 125.249 125.249 131.562 -6.313 RESID 69 (L): H 8.721 8.721 8.706 0.015 RESID 70 (V): N 126.564 126.564 122.904 3.660 RESID 70 (V): H 9.191 9.191 8.823 0.368 RESID 71 (L): N 123.127 123.127 119.967 3.160 RESID 71 (L): H 8.065 8.065 8.352 -0.287 RESID 72 (R): N 123.576 123.576 125.117 -1.541 RESID 72 (R): H 8.737 8.737 8.668 0.069 RESID 73 (L): N 123.544 123.544 126.303 -2.759 RESID 73 (L): H 8.288 8.288 8.168 0.120 RESID 74 (R): N 121.620 121.620 120.168 1.452 RESID 74 (R): H 8.486 8.486 8.540 -0.054 RESID 75 (G): N 109.865 109.865 107.109 2.756 RESID 75 (G): H 8.479 8.479 8.375 0.104 N HA C CA CB H RESID 3 (I): -1.583 ----- ----- ----- ----- 0.282 RESID 4 (F): -3.060 ----- ----- ----- ----- -0.539 RESID 5 (V): -2.277 ----- ----- ----- ----- 0.212 RESID 6 (K): -1.169 ----- ----- ----- ----- 0.321 RESID 7 (T): 4.295 ----- ----- ----- ----- 0.761 RESID 8 (L): 2.554 ----- ----- ----- ----- -0.184 RESID 9 (T): -5.634 ----- ----- ----- ----- 0.031 RESID 10 (G): -0.506 ----- ----- ----- ----- 0.235 RESID 11 (K): -0.853 ----- ----- ----- ----- -0.668 RESID 12 (T): 2.838 ----- ----- ----- ----- 0.580 RESID 13 (I): 6.228 ----- ----- ----- ----- 1.201 RESID 14 (T): 4.689 ----- ----- ----- ----- 0.368 RESID 15 (L): 2.537 ----- ----- ----- ----- 0.485 RESID 16 (E): -2.790 ----- ----- ----- ----- -0.419 RESID 17 (V): -3.557 ----- ----- ----- ----- 1.113 RESID 18 (E): -7.085 ----- ----- ----- ----- 0.388 RESID 20 (S): -8.542 ----- ----- ----- ----- -1.173 RESID 21 (D): 1.627 ----- ----- ----- ----- 0.454 RESID 22 (T): -5.182 ----- ----- ----- ----- -0.280 RESID 23 (I): -2.894 ----- ----- ----- ----- -0.331 RESID 24 (E): 0.733 ----- ----- ----- ----- 1.437 RESID 25 (N): 2.680 ----- ----- ----- ----- 0.332 RESID 26 (V): 0.784 ----- ----- ----- ----- 0.047 RESID 27 (K): -0.371 ----- ----- ----- ----- 0.589 RESID 28 (A): 1.997 ----- ----- ----- ----- 0.446 RESID 29 (K): 1.024 ----- ----- ----- ----- 0.181 RESID 30 (I): 1.095 ----- ----- ----- ----- -0.005 RESID 31 (Q): 4.572 ----- ----- ----- ----- 0.375 RESID 32 (D): -0.473 ----- ----- ----- ----- 0.516 RESID 33 (K): -4.110 ----- ----- ----- ----- 0.031 RESID 34 (E): -3.533 ----- ----- ----- ----- 0.317 RESID 35 (G): 0.514 ----- ----- ----- ----- 0.602 RESID 36 (I): 1.409 ----- ----- ----- ----- -1.459 RESID 39 (D): -2.562 ----- ----- ----- ----- 0.138 RESID 40 (Q): 0.898 ----- ----- ----- ----- 0.276 RESID 41 (Q): -2.170 ----- ----- ----- ----- 0.177 RESID 42 (R): -3.732 ----- ----- ----- ----- 0.211 RESID 43 (L): -3.665 ----- ----- ----- ----- 0.065 RESID 44 (I): -1.589 ----- ----- ----- ----- 0.348 RESID 45 (F): -1.636 ----- ----- ----- ----- -0.223 RESID 46 (A): 2.427 ----- ----- ----- ----- 0.405 RESID 47 (G): -1.045 ----- ----- ----- ----- -0.296 RESID 48 (K): -0.422 ----- ----- ----- ----- 0.350 RESID 49 (Q): -2.323 ----- ----- ----- ----- 0.023 RESID 50 (L): -1.619 ----- ----- ----- ----- 0.164 RESID 51 (E): -1.041 ----- ----- ----- ----- 0.166 RESID 52 (D): -6.769 ----- ----- ----- ----- -0.632 RESID 53 (G): 1.016 ----- ----- ----- ----- -0.015 RESID 54 (R): -0.427 ----- ----- ----- ----- -0.521 RESID 55 (T): -2.334 ----- ----- ----- ----- 0.774 RESID 56 (L): -3.710 ----- ----- ----- ----- -0.407 RESID 57 (S): -0.678 ----- ----- ----- ----- 0.499 RESID 58 (D): 1.653 ----- ----- ----- ----- -0.335 RESID 59 (Y): 0.255 ----- ----- ----- ----- -0.294 RESID 60 (N): 0.353 ----- ----- ----- ----- 0.555 RESID 61 (I): -2.017 ----- ----- ----- ----- -0.808 RESID 62 (Q): -1.432 ----- ----- ----- ----- -0.728 RESID 63 (K): 0.264 ----- ----- ----- ----- -0.052 RESID 64 (E): -5.724 ----- ----- ----- ----- 0.708 RESID 65 (S): 1.099 ----- ----- ----- ----- 0.263 RESID 66 (T): 0.385 ----- ----- ----- ----- 0.176 RESID 67 (L): -3.403 ----- ----- ----- ----- 0.205 RESID 68 (H): -6.399 ----- ----- ----- ----- 0.377 RESID 69 (L): -6.313 ----- ----- ----- ----- 0.015 RESID 70 (V): 3.660 ----- ----- ----- ----- 0.368 RESID 71 (L): 3.160 ----- ----- ----- ----- -0.287 RESID 72 (R): -1.541 ----- ----- ----- ----- 0.069 RESID 73 (L): -2.759 ----- ----- ----- ----- 0.120 RESID 74 (R): 1.452 ----- ----- ----- ----- -0.054 RESID 75 (G): 2.756 ----- ----- ----- ----- 0.104 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 71 Average Difference: 0.840 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 71 Average Difference: -0.123 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 127.749 -5.341 RESID 2 (Q): H 8.945 8.945 8.519 0.426 RESID 3 (I): N 114.615 114.615 115.499 -0.884 RESID 3 (I): H 8.299 8.299 8.598 -0.299 RESID 4 (F): N 118.379 118.379 121.270 -2.891 RESID 4 (F): H 8.579 8.579 9.052 -0.473 RESID 5 (V): N 120.954 120.954 123.695 -2.741 RESID 5 (V): H 9.296 9.296 9.045 0.251 RESID 6 (K): N 127.447 127.447 130.050 -2.603 RESID 6 (K): H 8.879 8.879 8.490 0.389 RESID 7 (T): N 115.299 115.299 118.297 -2.998 RESID 7 (T): H 8.744 8.744 8.536 0.208 RESID 8 (L): N 120.685 120.685 115.197 5.488 RESID 8 (L): H 9.034 9.034 8.514 0.520 RESID 9 (T): N 105.749 105.749 114.065 -8.316 RESID 9 (T): H 7.669 7.669 7.537 0.132 RESID 10 (G): N 108.810 108.810 110.488 -1.678 RESID 10 (G): H 7.833 7.833 7.579 0.254 RESID 11 (K): N 121.383 121.383 122.198 -0.815 RESID 11 (K): H 7.259 7.259 7.589 -0.330 RESID 12 (T): N 120.278 120.278 119.298 0.980 RESID 12 (T): H 8.651 8.651 8.269 0.382 RESID 13 (I): N 127.477 127.477 121.726 5.751 RESID 13 (I): H 9.540 9.540 8.391 1.149 RESID 14 (T): N 121.613 121.613 117.545 4.068 RESID 14 (T): H 8.750 8.750 8.347 0.403 RESID 15 (L): N 124.946 124.946 125.247 -0.301 RESID 15 (L): H 8.729 8.729 8.841 -0.112 RESID 16 (E): N 122.227 122.227 123.900 -1.673 RESID 16 (E): H 8.141 8.141 8.462 -0.321 RESID 17 (V): N 117.285 117.285 119.722 -2.437 RESID 17 (V): H 8.941 8.941 8.747 0.194 RESID 18 (E): N 118.997 118.997 118.189 0.808 RESID 18 (E): H 8.659 8.659 8.406 0.253 RESID 20 (S): N 103.080 103.080 109.316 -6.236 RESID 20 (S): H 7.035 7.035 7.885 -0.850 RESID 21 (D): N 123.134 123.134 123.223 -0.089 RESID 21 (D): H 8.003 8.003 7.794 0.209 RESID 22 (T): N 108.684 108.684 119.594 -10.910 RESID 22 (T): H 7.893 7.893 8.045 -0.152 RESID 23 (I): N 120.936 120.936 126.126 -5.190 RESID 23 (I): H 8.543 8.543 9.063 -0.520 RESID 24 (E): N 120.830 120.830 120.129 0.701 RESID 24 (E): H 9.760 9.760 8.480 1.280 RESID 25 (N): N 121.026 121.026 118.135 2.891 RESID 25 (N): H 7.927 7.927 7.885 0.042 RESID 26 (V): N 121.828 121.828 121.848 -0.020 RESID 26 (V): H 8.103 8.103 8.058 0.045 RESID 27 (K): N 118.641 118.641 119.246 -0.605 RESID 27 (K): H 8.577 8.577 8.160 0.417 RESID 28 (A): N 123.566 123.566 122.054 1.512 RESID 28 (A): H 8.055 8.055 7.497 0.558 RESID 29 (K): N 119.910 119.910 120.290 -0.380 RESID 29 (K): H 7.873 7.873 8.023 -0.150 RESID 30 (I): N 120.937 120.937 119.150 1.787 RESID 30 (I): H 8.262 8.262 8.157 0.105 RESID 31 (Q): N 123.250 123.250 120.210 3.040 RESID 31 (Q): H 8.572 8.572 7.839 0.733 RESID 32 (D): N 119.468 119.468 118.825 0.643 RESID 32 (D): H 8.052 8.052 8.003 0.049 RESID 33 (K): N 115.157 115.157 119.069 -3.912 RESID 33 (K): H 7.447 7.447 7.601 -0.154 RESID 34 (E): N 113.856 113.856 117.236 -3.380 RESID 34 (E): H 8.719 8.719 8.163 0.556 RESID 35 (G): N 108.551 108.551 108.028 0.523 RESID 35 (G): H 8.507 8.507 7.956 0.551 RESID 36 (I): N 119.943 119.943 117.637 2.306 RESID 36 (I): H 6.147 6.147 7.525 -1.378 RESID 39 (D): N 113.228 113.228 114.930 -1.702 RESID 39 (D): H 8.540 8.540 8.663 -0.123 RESID 40 (Q): N 116.604 116.604 115.603 1.001 RESID 40 (Q): H 7.761 7.761 7.496 0.265 RESID 41 (Q): N 117.236 117.236 121.831 -4.595 RESID 41 (Q): H 7.438 7.438 7.102 0.336 RESID 42 (R): N 122.253 122.253 128.573 -6.320 RESID 42 (R): H 8.381 8.381 8.459 -0.078 RESID 43 (L): N 123.939 123.939 128.745 -4.806 RESID 43 (L): H 8.873 8.873 8.798 0.075 RESID 44 (I): N 122.126 122.126 123.513 -1.387 RESID 44 (I): H 9.147 9.147 9.008 0.139 RESID 45 (F): N 125.527 125.527 126.398 -0.871 RESID 45 (F): H 8.895 8.895 8.883 0.012 RESID 46 (A): N 132.646 132.646 128.877 3.769 RESID 46 (A): H 9.033 9.033 8.739 0.294 RESID 47 (G): N 102.802 102.802 102.429 0.373 RESID 47 (G): H 8.265 8.265 8.141 0.124 RESID 48 (K): N 121.141 121.141 121.839 -0.698 RESID 48 (K): H 7.956 7.956 7.866 0.090 RESID 49 (Q): N 122.737 122.737 122.403 0.334 RESID 49 (Q): H 8.693 8.693 8.573 0.120 RESID 50 (L): N 125.580 125.580 126.794 -1.214 RESID 50 (L): H 8.575 8.575 8.532 0.043 RESID 51 (E): N 122.984 122.984 123.504 -0.520 RESID 51 (E): H 8.406 8.406 8.190 0.216 RESID 52 (D): N 120.142 120.142 127.007 -6.865 RESID 52 (D): H 8.163 8.163 8.939 -0.776 RESID 53 (G): N 108.221 108.221 103.536 4.685 RESID 53 (G): H 8.290 8.290 8.253 0.037 RESID 54 (R): N 119.053 119.053 120.903 -1.850 RESID 54 (R): H 7.487 7.487 7.889 -0.402 RESID 55 (T): N 108.479 108.479 111.070 -2.591 RESID 55 (T): H 8.833 8.833 8.790 0.043 RESID 56 (L): N 117.731 117.731 121.696 -3.965 RESID 56 (L): H 8.141 8.141 8.932 -0.791 RESID 57 (S): N 113.175 113.175 114.873 -1.698 RESID 57 (S): H 8.493 8.493 8.052 0.441 RESID 58 (D): N 124.176 124.176 124.064 0.112 RESID 58 (D): H 7.937 7.937 8.440 -0.503 RESID 59 (Y): N 115.426 115.426 115.403 0.023 RESID 59 (Y): H 7.264 7.264 7.742 -0.478 RESID 60 (N): N 115.641 115.641 114.574 1.067 RESID 60 (N): H 8.155 8.155 7.809 0.346 RESID 61 (I): N 118.537 118.537 120.507 -1.970 RESID 61 (I): H 7.229 7.229 7.856 -0.627 RESID 62 (Q): N 124.612 124.612 125.978 -1.366 RESID 62 (Q): H 7.632 7.632 8.006 -0.374 RESID 63 (K): N 120.190 120.190 119.592 0.598 RESID 63 (K): H 8.495 8.495 8.376 0.119 RESID 64 (E): N 114.252 114.252 118.838 -4.586 RESID 64 (E): H 9.302 9.302 8.660 0.642 RESID 65 (S): N 114.586 114.586 113.002 1.584 RESID 65 (S): H 7.654 7.654 7.416 0.238 RESID 66 (T): N 117.176 117.176 119.113 -1.937 RESID 66 (T): H 8.735 8.735 8.656 0.078 RESID 67 (L): N 127.152 127.152 130.704 -3.552 RESID 67 (L): H 9.359 9.359 9.288 0.071 RESID 68 (H): N 118.492 118.492 123.679 -5.187 RESID 68 (H): H 9.111 9.111 8.990 0.121 RESID 69 (L): N 125.249 125.249 130.231 -4.982 RESID 69 (L): H 8.721 8.721 8.517 0.204 RESID 70 (V): N 126.564 126.564 124.827 1.737 RESID 70 (V): H 9.191 9.191 9.210 -0.019 RESID 71 (L): N 123.127 123.127 122.661 0.466 RESID 71 (L): H 8.065 8.065 8.348 -0.283 RESID 72 (R): N 123.576 123.576 126.520 -2.944 RESID 72 (R): H 8.737 8.737 7.835 0.902 RESID 73 (L): N 123.544 123.544 122.044 1.500 RESID 73 (L): H 8.288 8.288 8.641 -0.353 RESID 74 (R): N 121.620 121.620 124.127 -2.507 RESID 74 (R): H 8.486 8.486 8.691 -0.205 RESID 75 (G): N 109.865 109.865 107.943 1.922 RESID 75 (G): H 8.479 8.479 7.976 0.503 N HA C CA CB H RESID 3 (I): -0.884 ----- ----- ----- ----- -0.299 RESID 4 (F): -2.891 ----- ----- ----- ----- -0.473 RESID 5 (V): -2.741 ----- ----- ----- ----- 0.251 RESID 6 (K): -2.603 ----- ----- ----- ----- 0.389 RESID 7 (T): -2.998 ----- ----- ----- ----- 0.208 RESID 8 (L): 5.488 ----- ----- ----- ----- 0.520 RESID 9 (T): -8.316 ----- ----- ----- ----- 0.132 RESID 10 (G): -1.678 ----- ----- ----- ----- 0.254 RESID 11 (K): -0.815 ----- ----- ----- ----- -0.330 RESID 12 (T): 0.980 ----- ----- ----- ----- 0.382 RESID 13 (I): 5.751 ----- ----- ----- ----- 1.149 RESID 14 (T): 4.068 ----- ----- ----- ----- 0.403 RESID 15 (L): -0.301 ----- ----- ----- ----- -0.112 RESID 16 (E): -1.673 ----- ----- ----- ----- -0.321 RESID 17 (V): -2.437 ----- ----- ----- ----- 0.194 RESID 18 (E): 0.808 ----- ----- ----- ----- 0.253 RESID 20 (S): -6.236 ----- ----- ----- ----- -0.850 RESID 21 (D): -0.089 ----- ----- ----- ----- 0.209 RESID 22 (T): -10.910 ----- ----- ----- ----- -0.152 RESID 23 (I): -5.190 ----- ----- ----- ----- -0.520 RESID 24 (E): 0.701 ----- ----- ----- ----- 1.280 RESID 25 (N): 2.891 ----- ----- ----- ----- 0.042 RESID 26 (V): -0.020 ----- ----- ----- ----- 0.045 RESID 27 (K): -0.605 ----- ----- ----- ----- 0.417 RESID 28 (A): 1.512 ----- ----- ----- ----- 0.558 RESID 29 (K): -0.380 ----- ----- ----- ----- -0.150 RESID 30 (I): 1.787 ----- ----- ----- ----- 0.105 RESID 31 (Q): 3.040 ----- ----- ----- ----- 0.733 RESID 32 (D): 0.643 ----- ----- ----- ----- 0.049 RESID 33 (K): -3.912 ----- ----- ----- ----- -0.154 RESID 34 (E): -3.380 ----- ----- ----- ----- 0.556 RESID 35 (G): 0.523 ----- ----- ----- ----- 0.551 RESID 36 (I): 2.306 ----- ----- ----- ----- -1.378 RESID 39 (D): -1.702 ----- ----- ----- ----- -0.123 RESID 40 (Q): 1.001 ----- ----- ----- ----- 0.265 RESID 41 (Q): -4.595 ----- ----- ----- ----- 0.336 RESID 42 (R): -6.320 ----- ----- ----- ----- -0.078 RESID 43 (L): -4.806 ----- ----- ----- ----- 0.075 RESID 44 (I): -1.387 ----- ----- ----- ----- 0.139 RESID 45 (F): -0.871 ----- ----- ----- ----- 0.012 RESID 46 (A): 3.769 ----- ----- ----- ----- 0.294 RESID 47 (G): 0.373 ----- ----- ----- ----- 0.124 RESID 48 (K): -0.698 ----- ----- ----- ----- 0.090 RESID 49 (Q): 0.334 ----- ----- ----- ----- 0.120 RESID 50 (L): -1.214 ----- ----- ----- ----- 0.043 RESID 51 (E): -0.520 ----- ----- ----- ----- 0.216 RESID 52 (D): -6.865 ----- ----- ----- ----- -0.776 RESID 53 (G): 4.685 ----- ----- ----- ----- 0.037 RESID 54 (R): -1.850 ----- ----- ----- ----- -0.402 RESID 55 (T): -2.591 ----- ----- ----- ----- 0.043 RESID 56 (L): -3.965 ----- ----- ----- ----- -0.791 RESID 57 (S): -1.698 ----- ----- ----- ----- 0.441 RESID 58 (D): 0.112 ----- ----- ----- ----- -0.503 RESID 59 (Y): 0.023 ----- ----- ----- ----- -0.478 RESID 60 (N): 1.067 ----- ----- ----- ----- 0.346 RESID 61 (I): -1.970 ----- ----- ----- ----- -0.627 RESID 62 (Q): -1.366 ----- ----- ----- ----- -0.374 RESID 63 (K): 0.598 ----- ----- ----- ----- 0.119 RESID 64 (E): -4.586 ----- ----- ----- ----- 0.642 RESID 65 (S): 1.584 ----- ----- ----- ----- 0.238 RESID 66 (T): -1.937 ----- ----- ----- ----- 0.078 RESID 67 (L): -3.552 ----- ----- ----- ----- 0.071 RESID 68 (H): -5.187 ----- ----- ----- ----- 0.121 RESID 69 (L): -4.982 ----- ----- ----- ----- 0.204 RESID 70 (V): 1.737 ----- ----- ----- ----- -0.019 RESID 71 (L): 0.466 ----- ----- ----- ----- -0.283 RESID 72 (R): -2.944 ----- ----- ----- ----- 0.902 RESID 73 (L): 1.500 ----- ----- ----- ----- -0.353 RESID 74 (R): -2.507 ----- ----- ----- ----- -0.205 RESID 75 (G): 1.922 ----- ----- ----- ----- 0.503 DATA CS_STAT_INFO N RMS: 3.343 ppm Count: 71 Average Difference: 1.153 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 71 Average Difference: -0.068 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.408 122.408 125.402 -2.994 RESID 2 (Q): H 8.945 8.945 8.681 0.264 RESID 3 (I): N 114.615 114.615 114.124 0.491 RESID 3 (I): H 8.299 8.299 8.001 0.298 RESID 4 (F): N 118.379 118.379 120.490 -2.111 RESID 4 (F): H 8.579 8.579 8.884 -0.305 RESID 5 (V): N 120.954 120.954 123.711 -2.757 RESID 5 (V): H 9.296 9.296 9.057 0.239 RESID 6 (K): N 127.447 127.447 129.845 -2.398 RESID 6 (K): H 8.879 8.879 8.565 0.314 RESID 7 (T): N 115.299 115.299 116.508 -1.209 RESID 7 (T): H 8.744 8.744 7.995 0.749 RESID 8 (L): N 120.685 120.685 119.549 1.136 RESID 8 (L): H 9.034 9.034 8.883 0.151 RESID 9 (T): N 105.749 105.749 111.477 -5.728 RESID 9 (T): H 7.669 7.669 7.599 0.070 RESID 10 (G): N 108.810 108.810 109.438 -0.628 RESID 10 (G): H 7.833 7.833 7.683 0.150 RESID 11 (K): N 121.383 121.383 122.657 -1.274 RESID 11 (K): H 7.259 7.259 7.916 -0.657 RESID 12 (T): N 120.278 120.278 116.314 3.964 RESID 12 (T): H 8.651 8.651 8.267 0.384 RESID 13 (I): N 127.477 127.477 121.344 6.133 RESID 13 (I): H 9.540 9.540 8.316 1.224 RESID 14 (T): N 121.613 121.613 121.590 0.023 RESID 14 (T): H 8.750 8.750 8.459 0.291 RESID 15 (L): N 124.946 124.946 126.023 -1.077 RESID 15 (L): H 8.729 8.729 8.458 0.271 RESID 16 (E): N 122.227 122.227 121.959 0.268 RESID 16 (E): H 8.141 8.141 8.484 -0.343 RESID 17 (V): N 117.285 117.285 118.771 -1.486 RESID 17 (V): H 8.941 8.941 8.526 0.415 RESID 18 (E): N 118.997 118.997 118.922 0.075 RESID 18 (E): H 8.659 8.659 8.615 0.044 RESID 20 (S): N 103.080 103.080 109.017 -5.937 RESID 20 (S): H 7.035 7.035 7.922 -0.887 RESID 21 (D): N 123.134 123.134 123.514 -0.380 RESID 21 (D): H 8.003 8.003 7.873 0.130 RESID 22 (T): N 108.684 108.684 119.559 -10.875 RESID 22 (T): H 7.893 7.893 8.346 -0.453 RESID 23 (I): N 120.936 120.936 125.915 -4.979 RESID 23 (I): H 8.543 8.543 8.851 -0.308 RESID 24 (E): N 120.830 120.830 118.548 2.282 RESID 24 (E): H 9.760 9.760 8.209 1.551 RESID 25 (N): N 121.026 121.026 118.713 2.313 RESID 25 (N): H 7.927 7.927 7.709 0.218 RESID 26 (V): N 121.828 121.828 120.517 1.311 RESID 26 (V): H 8.103 8.103 8.026 0.077 RESID 27 (K): N 118.641 118.641 119.273 -0.632 RESID 27 (K): H 8.577 8.577 8.213 0.364 RESID 28 (A): N 123.566 123.566 121.969 1.597 RESID 28 (A): H 8.055 8.055 7.621 0.434 RESID 29 (K): N 119.910 119.910 119.489 0.421 RESID 29 (K): H 7.873 7.873 7.657 0.216 RESID 30 (I): N 120.937 120.937 120.332 0.605 RESID 30 (I): H 8.262 8.262 8.314 -0.052 RESID 31 (Q): N 123.250 123.250 120.221 3.029 RESID 31 (Q): H 8.572 8.572 8.103 0.469 RESID 32 (D): N 119.468 119.468 119.186 0.282 RESID 32 (D): H 8.052 8.052 7.723 0.329 RESID 33 (K): N 115.157 115.157 119.333 -4.176 RESID 33 (K): H 7.447 7.447 7.472 -0.025 RESID 34 (E): N 113.856 113.856 117.861 -4.005 RESID 34 (E): H 8.719 8.719 8.204 0.515 RESID 35 (G): N 108.551 108.551 107.272 1.279 RESID 35 (G): H 8.507 8.507 7.967 0.540 RESID 36 (I): N 119.943 119.943 118.415 1.528 RESID 36 (I): H 6.147 6.147 7.735 -1.588 RESID 39 (D): N 113.228 113.228 115.348 -2.120 RESID 39 (D): H 8.540 8.540 8.254 0.286 RESID 40 (Q): N 116.604 116.604 114.565 2.039 RESID 40 (Q): H 7.761 7.761 7.856 -0.095 RESID 41 (Q): N 117.236 117.236 119.215 -1.979 RESID 41 (Q): H 7.438 7.438 7.102 0.336 RESID 42 (R): N 122.253 122.253 126.972 -4.719 RESID 42 (R): H 8.381 8.381 8.275 0.106 RESID 43 (L): N 123.939 123.939 127.692 -3.753 RESID 43 (L): H 8.873 8.873 8.853 0.020 RESID 44 (I): N 122.126 122.126 122.811 -0.685 RESID 44 (I): H 9.147 9.147 8.724 0.423 RESID 45 (F): N 125.527 125.527 127.005 -1.478 RESID 45 (F): H 8.895 8.895 9.095 -0.200 RESID 46 (A): N 132.646 132.646 129.450 3.196 RESID 46 (A): H 9.033 9.033 8.578 0.455 RESID 47 (G): N 102.802 102.802 103.105 -0.303 RESID 47 (G): H 8.265 8.265 8.365 -0.100 RESID 48 (K): N 121.141 121.141 122.088 -0.947 RESID 48 (K): H 7.956 7.956 7.514 0.442 RESID 49 (Q): N 122.737 122.737 124.267 -1.530 RESID 49 (Q): H 8.693 8.693 8.580 0.113 RESID 50 (L): N 125.580 125.580 128.460 -2.880 RESID 50 (L): H 8.575 8.575 8.526 0.049 RESID 51 (E): N 122.984 122.984 123.811 -0.827 RESID 51 (E): H 8.406 8.406 8.315 0.091 RESID 52 (D): N 120.142 120.142 125.672 -5.530 RESID 52 (D): H 8.163 8.163 8.832 -0.669 RESID 53 (G): N 108.221 108.221 103.700 4.521 RESID 53 (G): H 8.290 8.290 8.487 -0.197 RESID 54 (R): N 119.053 119.053 119.757 -0.704 RESID 54 (R): H 7.487 7.487 7.858 -0.371 RESID 55 (T): N 108.479 108.479 109.848 -1.369 RESID 55 (T): H 8.833 8.833 8.623 0.210 RESID 56 (L): N 117.731 117.731 121.998 -4.267 RESID 56 (L): H 8.141 8.141 8.707 -0.566 RESID 57 (S): N 113.175 113.175 114.058 -0.883 RESID 57 (S): H 8.493 8.493 8.303 0.190 RESID 58 (D): N 124.176 124.176 124.182 -0.006 RESID 58 (D): H 7.937 7.937 8.306 -0.369 RESID 59 (Y): N 115.426 115.426 115.006 0.420 RESID 59 (Y): H 7.264 7.264 7.574 -0.310 RESID 60 (N): N 115.641 115.641 115.054 0.587 RESID 60 (N): H 8.155 8.155 7.765 0.390 RESID 61 (I): N 118.537 118.537 121.585 -3.048 RESID 61 (I): H 7.229 7.229 8.300 -1.071 RESID 62 (Q): N 124.612 124.612 126.376 -1.764 RESID 62 (Q): H 7.632 7.632 8.095 -0.463 RESID 63 (K): N 120.190 120.190 117.957 2.233 RESID 63 (K): H 8.495 8.495 8.252 0.243 RESID 64 (E): N 114.252 114.252 116.842 -2.590 RESID 64 (E): H 9.302 9.302 8.504 0.798 RESID 65 (S): N 114.586 114.586 112.872 1.714 RESID 65 (S): H 7.654 7.654 7.523 0.131 RESID 66 (T): N 117.176 117.176 118.925 -1.749 RESID 66 (T): H 8.735 8.735 8.469 0.266 RESID 67 (L): N 127.152 127.152 129.801 -2.649 RESID 67 (L): H 9.359 9.359 9.205 0.154 RESID 68 (H): N 118.492 118.492 124.263 -5.771 RESID 68 (H): H 9.111 9.111 8.715 0.396 RESID 69 (L): N 125.249 125.249 131.623 -6.374 RESID 69 (L): H 8.721 8.721 8.879 -0.158 RESID 70 (V): N 126.564 126.564 124.547 2.017 RESID 70 (V): H 9.191 9.191 9.142 0.049 RESID 71 (L): N 123.127 123.127 120.740 2.387 RESID 71 (L): H 8.065 8.065 8.091 -0.026 RESID 72 (R): N 123.576 123.576 125.212 -1.636 RESID 72 (R): H 8.737 8.737 8.486 0.252 RESID 73 (L): N 123.544 123.544 118.010 5.534 RESID 73 (L): H 8.288 8.288 7.849 0.439 RESID 74 (R): N 121.620 121.620 126.109 -4.489 RESID 74 (R): H 8.486 8.486 8.793 -0.307 RESID 75 (G): N 109.865 109.865 108.674 1.191 RESID 75 (G): H 8.479 8.479 8.342 0.137 N HA C CA CB H RESID 3 (I): 0.491 ----- ----- ----- ----- 0.298 RESID 4 (F): -2.111 ----- ----- ----- ----- -0.305 RESID 5 (V): -2.757 ----- ----- ----- ----- 0.239 RESID 6 (K): -2.398 ----- ----- ----- ----- 0.314 RESID 7 (T): -1.209 ----- ----- ----- ----- 0.749 RESID 8 (L): 1.136 ----- ----- ----- ----- 0.151 RESID 9 (T): -5.728 ----- ----- ----- ----- 0.070 RESID 10 (G): -0.628 ----- ----- ----- ----- 0.150 RESID 11 (K): -1.274 ----- ----- ----- ----- -0.657 RESID 12 (T): 3.964 ----- ----- ----- ----- 0.384 RESID 13 (I): 6.133 ----- ----- ----- ----- 1.224 RESID 14 (T): 0.023 ----- ----- ----- ----- 0.291 RESID 15 (L): -1.077 ----- ----- ----- ----- 0.271 RESID 16 (E): 0.268 ----- ----- ----- ----- -0.343 RESID 17 (V): -1.486 ----- ----- ----- ----- 0.415 RESID 18 (E): 0.075 ----- ----- ----- ----- 0.044 RESID 20 (S): -5.937 ----- ----- ----- ----- -0.887 RESID 21 (D): -0.380 ----- ----- ----- ----- 0.130 RESID 22 (T): -10.875 ----- ----- ----- ----- -0.453 RESID 23 (I): -4.979 ----- ----- ----- ----- -0.308 RESID 24 (E): 2.282 ----- ----- ----- ----- 1.551 RESID 25 (N): 2.313 ----- ----- ----- ----- 0.218 RESID 26 (V): 1.311 ----- ----- ----- ----- 0.077 RESID 27 (K): -0.632 ----- ----- ----- ----- 0.364 RESID 28 (A): 1.597 ----- ----- ----- ----- 0.434 RESID 29 (K): 0.421 ----- ----- ----- ----- 0.216 RESID 30 (I): 0.605 ----- ----- ----- ----- -0.052 RESID 31 (Q): 3.029 ----- ----- ----- ----- 0.469 RESID 32 (D): 0.282 ----- ----- ----- ----- 0.329 RESID 33 (K): -4.176 ----- ----- ----- ----- -0.025 RESID 34 (E): -4.005 ----- ----- ----- ----- 0.515 RESID 35 (G): 1.279 ----- ----- ----- ----- 0.540 RESID 36 (I): 1.528 ----- ----- ----- ----- -1.588 RESID 39 (D): -2.120 ----- ----- ----- ----- 0.286 RESID 40 (Q): 2.039 ----- ----- ----- ----- -0.095 RESID 41 (Q): -1.979 ----- ----- ----- ----- 0.336 RESID 42 (R): -4.719 ----- ----- ----- ----- 0.106 RESID 43 (L): -3.753 ----- ----- ----- ----- 0.020 RESID 44 (I): -0.685 ----- ----- ----- ----- 0.423 RESID 45 (F): -1.478 ----- ----- ----- ----- -0.200 RESID 46 (A): 3.196 ----- ----- ----- ----- 0.455 RESID 47 (G): -0.303 ----- ----- ----- ----- -0.100 RESID 48 (K): -0.947 ----- ----- ----- ----- 0.442 RESID 49 (Q): -1.530 ----- ----- ----- ----- 0.113 RESID 50 (L): -2.880 ----- ----- ----- ----- 0.049 RESID 51 (E): -0.827 ----- ----- ----- ----- 0.091 RESID 52 (D): -5.530 ----- ----- ----- ----- -0.669 RESID 53 (G): 4.521 ----- ----- ----- ----- -0.197 RESID 54 (R): -0.704 ----- ----- ----- ----- -0.371 RESID 55 (T): -1.369 ----- ----- ----- ----- 0.210 RESID 56 (L): -4.267 ----- ----- ----- ----- -0.566 RESID 57 (S): -0.883 ----- ----- ----- ----- 0.190 RESID 58 (D): -0.006 ----- ----- ----- ----- -0.369 RESID 59 (Y): 0.420 ----- ----- ----- ----- -0.310 RESID 60 (N): 0.587 ----- ----- ----- ----- 0.390 RESID 61 (I): -3.048 ----- ----- ----- ----- -1.071 RESID 62 (Q): -1.764 ----- ----- ----- ----- -0.463 RESID 63 (K): 2.233 ----- ----- ----- ----- 0.243 RESID 64 (E): -2.590 ----- ----- ----- ----- 0.798 RESID 65 (S): 1.714 ----- ----- ----- ----- 0.131 RESID 66 (T): -1.749 ----- ----- ----- ----- 0.266 RESID 67 (L): -2.649 ----- ----- ----- ----- 0.154 RESID 68 (H): -5.771 ----- ----- ----- ----- 0.396 RESID 69 (L): -6.374 ----- ----- ----- ----- -0.158 RESID 70 (V): 2.017 ----- ----- ----- ----- 0.049 RESID 71 (L): 2.387 ----- ----- ----- ----- -0.026 RESID 72 (R): -1.636 ----- ----- ----- ----- 0.252 RESID 73 (L): 5.534 ----- ----- ----- ----- 0.439 RESID 74 (R): -4.489 ----- ----- ----- ----- -0.307 RESID 75 (G): 1.191 ----- ----- ----- ----- 0.137 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 71 Average Difference: 0.903 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 71 Average Difference: -0.087 +/- 0.468 ppm