For BMRB entry 17904: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.612 -0.131 RESID -3 (F): H 8.881 8.881 7.823 1.058 RESID -2 (K): HA 3.873 3.873 4.105 -0.232 RESID -2 (K): H 6.768 6.768 8.505 -1.737 RESID 2 (S): HA 4.840 4.840 4.775 0.065 RESID 2 (S): H 9.588 9.588 8.395 1.193 RESID 3 (A): HA 4.033 4.033 4.377 -0.344 RESID 3 (A): H 7.706 7.706 9.008 -1.302 RESID 4 (K): HA 4.329 4.329 4.009 0.320 RESID 4 (K): H 8.465 8.465 8.120 0.345 RESID 5 (K): HA 4.155 4.155 4.035 0.120 RESID 5 (K): H 7.893 7.893 7.565 0.328 RESID 6 (G): H 8.906 8.906 7.870 1.036 RESID 7 (A): HA 2.418 2.418 3.103 -0.685 RESID 7 (A): H 8.157 8.157 8.512 -0.355 RESID 8 (T): HA 3.940 3.940 3.934 0.006 RESID 8 (T): H 7.325 7.325 7.707 -0.382 RESID 9 (L): HA 4.109 4.109 4.005 0.104 RESID 9 (L): H 8.044 8.044 7.404 0.640 RESID 10 (F): HA 4.048 4.048 3.887 0.161 RESID 10 (F): H 8.956 8.956 8.603 0.353 RESID 11 (K): HA 4.018 4.018 4.050 -0.032 RESID 11 (K): H 8.433 8.433 8.453 -0.020 RESID 12 (T): HA 4.305 4.305 4.458 -0.153 RESID 12 (T): H 8.023 8.023 7.797 0.226 RESID 13 (R): HA 5.317 5.317 4.472 0.845 RESID 13 (R): H 8.745 8.745 7.483 1.262 RESID 14 (C): HA 5.441 5.441 4.340 1.101 RESID 14 (C): H 8.022 8.022 7.971 0.051 RESID 15 (L): HA 4.144 4.144 4.313 -0.169 RESID 15 (L): H 7.325 7.325 8.092 -0.767 RESID 16 (Q): HA 4.004 4.004 4.167 -0.163 RESID 16 (Q): H 9.109 9.109 8.318 0.791 RESID 17 (C): HA 4.341 4.341 4.596 -0.255 RESID 17 (C): H 7.154 7.154 7.483 -0.329 RESID 18 (H): HA 3.530 3.530 4.636 -1.106 RESID 18 (H): H 6.626 6.626 8.428 -1.802 RESID 19 (T): HA 4.514 4.514 3.995 0.519 RESID 19 (T): H 7.223 7.223 7.616 -0.393 RESID 20 (V): HA 4.085 4.085 4.157 -0.072 RESID 20 (V): H 8.015 8.015 8.794 -0.779 RESID 21 (E): HA 4.158 4.158 3.936 0.222 RESID 21 (E): H 8.343 8.343 8.992 -0.649 RESID 22 (K): HA 3.149 3.149 3.595 -0.446 RESID 22 (K): H 8.673 8.673 8.530 0.143 RESID 23 (G): H 9.308 9.308 7.740 1.568 RESID 24 (G): H 7.977 7.977 7.432 0.545 RESID 25 (P): HA 4.131 4.131 4.332 -0.201 RESID 26 (H): HA 4.261 4.261 4.226 0.035 RESID 26 (H): H 8.337 8.337 8.551 -0.214 RESID 27 (K): HA 4.197 4.197 3.986 0.211 RESID 27 (K): H 7.722 7.722 7.921 -0.199 RESID 28 (V): HA 3.969 3.969 3.969 -0.000 RESID 28 (V): H 7.175 7.175 8.556 -1.381 RESID 29 (G): H 7.759 7.759 7.589 0.170 RESID 30 (P): HA 3.538 3.538 3.945 -0.407 RESID 31 (N): HA 3.932 3.932 4.541 -0.609 RESID 31 (N): H 10.796 10.796 9.002 1.794 RESID 32 (L): HA 3.935 3.935 4.014 -0.079 RESID 32 (L): H 7.881 7.881 8.508 -0.627 RESID 33 (H): HA 3.866 3.866 4.836 -0.970 RESID 33 (H): H 7.395 7.395 8.112 -0.717 RESID 34 (G): H 9.005 9.005 8.422 0.583 RESID 35 (I): HA 3.968 3.968 3.824 0.144 RESID 35 (I): H 7.217 7.217 8.088 -0.871 RESID 36 (F): HA 4.306 4.306 4.792 -0.486 RESID 36 (F): H 7.890 7.890 7.621 0.269 RESID 37 (G): H 8.792 8.792 8.470 0.322 RESID 38 (R): HA 4.851 4.851 4.568 0.283 RESID 38 (R): H 7.974 7.974 8.124 -0.150 RESID 39 (H): HA 5.616 5.616 4.205 1.411 RESID 39 (H): H 7.894 7.894 8.765 -0.871 RESID 40 (S): HA 5.060 5.060 4.749 0.311 RESID 40 (S): H 8.779 8.779 8.456 0.323 RESID 41 (G): H 8.279 8.279 8.704 -0.425 RESID 42 (Q): HA 4.659 4.659 4.397 0.262 RESID 42 (Q): H 8.725 8.725 8.552 0.173 RESID 43 (A): HA 4.141 4.141 4.476 -0.335 RESID 43 (A): H 8.725 8.725 8.116 0.609 RESID 44 (E): HA 4.281 4.281 4.175 0.106 RESID 44 (E): H 8.863 8.863 9.141 -0.278 RESID 45 (G): H 8.861 8.861 8.326 0.535 RESID 46 (Y): HA 4.031 4.031 4.039 -0.008 RESID 46 (Y): H 7.208 7.208 6.829 0.379 RESID 47 (S): HA 4.411 4.411 4.410 0.001 RESID 47 (S): H 7.047 7.047 7.266 -0.219 RESID 48 (Y): HA 5.260 5.260 4.677 0.583 RESID 48 (Y): H 8.290 8.290 8.386 -0.096 RESID 49 (T): HA 4.521 4.521 4.089 0.432 RESID 49 (T): H 10.374 10.374 8.522 1.852 RESID 50 (D): HA 4.131 4.131 4.406 -0.275 RESID 50 (D): H 8.689 8.689 8.229 0.460 RESID 51 (A): HA 3.902 3.902 3.933 -0.031 RESID 51 (A): H 7.709 7.709 7.812 -0.103 RESID 52 (N): HA 4.141 4.141 4.416 -0.275 RESID 52 (N): H 8.285 8.285 8.760 -0.475 RESID 53 (I): HA 3.354 3.354 3.865 -0.511 RESID 53 (I): H 7.708 7.708 7.930 -0.222 RESID 54 (K): HA 3.874 3.874 3.997 -0.123 RESID 54 (K): H 9.160 9.160 8.148 1.012 RESID 55 (K): HA 3.834 3.834 4.166 -0.332 RESID 55 (K): H 7.484 7.484 7.713 -0.229 RESID 56 (N): HA 4.297 4.297 4.196 0.101 RESID 56 (N): H 7.052 7.052 7.845 -0.793 RESID 57 (V): HA 3.708 3.708 4.103 -0.395 RESID 57 (V): H 7.420 7.420 7.210 0.210 RESID 58 (L): HA 3.841 3.841 4.477 -0.636 RESID 58 (L): H 8.346 8.346 8.138 0.208 RESID 59 (W): HA 5.061 5.061 4.458 0.603 RESID 59 (W): H 8.014 8.014 8.194 -0.180 RESID 60 (D): HA 4.982 4.982 5.208 -0.226 RESID 60 (D): H 9.639 9.639 8.409 1.230 RESID 61 (E): HA 3.665 3.665 4.106 -0.441 RESID 61 (E): H 10.320 10.320 8.925 1.395 RESID 62 (N): HA 4.621 4.621 4.636 -0.015 RESID 62 (N): H 8.337 8.337 8.606 -0.269 RESID 63 (N): HA 4.569 4.569 4.508 0.061 RESID 63 (N): H 9.641 9.641 8.467 1.174 RESID 64 (M): H 9.001 9.001 8.736 0.265 RESID 65 (S): HA 3.915 3.915 4.178 -0.263 RESID 65 (S): H 7.867 7.867 7.937 -0.070 RESID 66 (E): HA 3.840 3.840 4.232 -0.392 RESID 66 (E): H 7.837 7.837 7.795 0.042 RESID 67 (Y): HA 3.869 3.869 4.649 -0.780 RESID 67 (Y): H 8.463 8.463 8.165 0.298 RESID 68 (L): HA 3.377 3.377 3.705 -0.328 RESID 68 (L): H 8.164 8.164 8.068 0.096 RESID 69 (T): HA 3.811 3.811 4.219 -0.408 RESID 69 (T): H 7.428 7.428 8.083 -0.655 RESID 70 (N): HA 4.317 4.317 4.932 -0.615 RESID 70 (N): H 6.486 6.486 8.482 -1.996 RESID 71 (H): HA 4.215 4.215 5.111 -0.896 RESID 71 (H): H 9.673 9.673 8.106 1.567 RESID 72 (A): HA 3.898 3.898 4.186 -0.288 RESID 72 (A): H 7.763 7.763 8.490 -0.727 RESID 73 (K): HA 4.214 4.214 3.983 0.231 RESID 73 (K): H 7.163 7.163 8.634 -1.471 RESID 74 (Y): HA 4.093 4.093 4.288 -0.195 RESID 74 (Y): H 7.351 7.351 8.192 -0.841 RESID 75 (I): HA 4.103 4.103 4.338 -0.235 RESID 75 (I): H 8.335 8.335 7.322 1.013 RESID 77 (G): H 8.794 8.794 8.725 0.069 RESID 78 (T): HA 4.691 4.691 4.103 0.588 RESID 78 (T): H 8.171 8.171 7.601 0.570 RESID 79 (K): HA 4.293 4.293 4.584 -0.291 RESID 79 (K): H 8.790 8.790 8.402 0.388 RESID 80 (M): HA 3.102 3.102 4.694 -1.592 RESID 80 (M): H 7.058 7.058 8.722 -1.664 RESID 81 (A): HA 4.212 4.212 4.269 -0.057 RESID 81 (A): H 8.152 8.152 8.429 -0.277 RESID 82 (F): HA 4.369 4.369 4.360 0.009 RESID 82 (F): H 6.361 6.361 7.995 -1.634 RESID 84 (G): H 8.982 8.982 7.843 1.139 RESID 85 (L): H 8.462 8.462 8.253 0.209 RESID 86 (K): HA 3.968 3.968 4.067 -0.099 RESID 86 (K): H 8.707 8.707 8.446 0.261 RESID 87 (K): HA 4.791 4.791 4.448 0.343 RESID 87 (K): H 8.984 8.984 8.061 0.923 RESID 88 (E): HA 3.847 3.847 3.967 -0.120 RESID 88 (E): H 9.115 9.115 8.703 0.412 RESID 89 (K): HA 3.968 3.968 4.277 -0.309 RESID 89 (K): H 8.809 8.809 8.422 0.387 RESID 90 (D): HA 4.019 4.019 4.459 -0.440 RESID 90 (D): H 6.540 6.540 8.381 -1.841 RESID 91 (R): HA 3.937 3.937 3.946 -0.009 RESID 91 (R): H 7.653 7.653 7.873 -0.220 RESID 92 (N): HA 3.970 3.970 4.427 -0.457 RESID 92 (N): H 8.843 8.843 8.043 0.800 RESID 93 (D): HA 4.262 4.262 4.497 -0.235 RESID 93 (D): H 8.850 8.850 7.593 1.257 RESID 94 (L): HA 4.250 4.250 3.935 0.315 RESID 94 (L): H 8.711 8.711 7.407 1.304 RESID 95 (I): HA 3.653 3.653 3.377 0.276 RESID 95 (I): H 9.304 9.304 7.427 1.877 RESID 96 (T): HA 3.890 3.890 4.037 -0.147 RESID 96 (T): H 8.346 8.346 7.621 0.725 RESID 97 (Y): HA 4.129 4.129 4.009 0.120 RESID 97 (Y): H 8.017 8.017 7.705 0.312 RESID 98 (L): HA 3.360 3.360 3.610 -0.250 RESID 98 (L): H 9.407 9.407 8.030 1.377 RESID 99 (K): HA 3.492 3.492 3.305 0.187 RESID 99 (K): H 8.846 8.846 7.371 1.475 RESID 100 (K): HA 4.123 4.123 3.846 0.277 RESID 100 (K): H 6.661 6.661 7.244 -0.583 RESID 101 (A): HA 3.931 3.931 3.270 0.661 RESID 101 (A): H 8.465 8.465 6.974 1.491 RESID 102 (T): HA 3.967 3.967 4.360 -0.393 RESID 102 (T): H 7.385 7.385 7.308 0.077 N HA C CA CB H RESID -2 (K): ----- -0.232 ----- ----- ----- -1.737 RESID 2 (S): ----- 0.065 ----- ----- ----- 1.193 RESID 3 (A): ----- -0.344 ----- ----- ----- -1.302 RESID 4 (K): ----- 0.320 ----- ----- ----- 0.345 RESID 5 (K): ----- 0.120 ----- ----- ----- 0.328 RESID 6 (G): ----- ----- ----- ----- ----- 1.036 RESID 7 (A): ----- -0.685 ----- ----- ----- -0.355 RESID 8 (T): ----- 0.006 ----- ----- ----- -0.382 RESID 9 (L): ----- 0.104 ----- ----- ----- 0.640 RESID 10 (F): ----- 0.161 ----- ----- ----- 0.353 RESID 11 (K): ----- -0.032 ----- ----- ----- -0.020 RESID 12 (T): ----- -0.153 ----- ----- ----- 0.226 RESID 13 (R): ----- 0.845 ----- ----- ----- 1.262 RESID 14 (C): ----- 1.101 ----- ----- ----- 0.051 RESID 15 (L): ----- -0.169 ----- ----- ----- -0.767 RESID 16 (Q): ----- -0.163 ----- ----- ----- 0.791 RESID 17 (C): ----- -0.255 ----- ----- ----- -0.329 RESID 18 (H): ----- -1.106 ----- ----- ----- -1.802 RESID 19 (T): ----- 0.519 ----- ----- ----- -0.393 RESID 20 (V): ----- -0.072 ----- ----- ----- -0.779 RESID 21 (E): ----- 0.222 ----- ----- ----- -0.649 RESID 22 (K): ----- -0.446 ----- ----- ----- 0.143 RESID 23 (G): ----- ----- ----- ----- ----- 1.568 RESID 24 (G): ----- ----- ----- ----- ----- 0.545 RESID 25 (P): ----- -0.201 ----- ----- ----- ----- RESID 26 (H): ----- 0.035 ----- ----- ----- -0.214 RESID 27 (K): ----- 0.211 ----- ----- ----- -0.199 RESID 28 (V): ----- -0.000 ----- ----- ----- -1.381 RESID 29 (G): ----- ----- ----- ----- ----- 0.170 RESID 30 (P): ----- -0.407 ----- ----- ----- ----- RESID 31 (N): ----- -0.609 ----- ----- ----- 1.794 RESID 32 (L): ----- -0.079 ----- ----- ----- -0.627 RESID 33 (H): ----- -0.970 ----- ----- ----- -0.717 RESID 34 (G): ----- ----- ----- ----- ----- 0.583 RESID 35 (I): ----- 0.144 ----- ----- ----- -0.871 RESID 36 (F): ----- -0.486 ----- ----- ----- 0.269 RESID 37 (G): ----- ----- ----- ----- ----- 0.322 RESID 38 (R): ----- 0.283 ----- ----- ----- -0.150 RESID 39 (H): ----- 1.411 ----- ----- ----- -0.871 RESID 40 (S): ----- 0.311 ----- ----- ----- 0.323 RESID 41 (G): ----- ----- ----- ----- ----- -0.425 RESID 42 (Q): ----- 0.262 ----- ----- ----- 0.173 RESID 43 (A): ----- -0.335 ----- ----- ----- 0.609 RESID 44 (E): ----- 0.106 ----- ----- ----- -0.278 RESID 45 (G): ----- ----- ----- ----- ----- 0.535 RESID 46 (Y): ----- -0.008 ----- ----- ----- 0.379 RESID 47 (S): ----- 0.001 ----- ----- ----- -0.219 RESID 48 (Y): ----- 0.583 ----- ----- ----- -0.096 RESID 49 (T): ----- 0.432 ----- ----- ----- 1.852 RESID 50 (D): ----- -0.275 ----- ----- ----- 0.460 RESID 51 (A): ----- -0.031 ----- ----- ----- -0.103 RESID 52 (N): ----- -0.275 ----- ----- ----- -0.475 RESID 53 (I): ----- -0.511 ----- ----- ----- -0.222 RESID 54 (K): ----- -0.123 ----- ----- ----- 1.012 RESID 55 (K): ----- -0.332 ----- ----- ----- -0.229 RESID 56 (N): ----- 0.101 ----- ----- ----- -0.793 RESID 57 (V): ----- -0.395 ----- ----- ----- 0.210 RESID 58 (L): ----- -0.636 ----- ----- ----- 0.208 RESID 59 (W): ----- 0.603 ----- ----- ----- -0.180 RESID 60 (D): ----- -0.226 ----- ----- ----- 1.230 RESID 61 (E): ----- -0.441 ----- ----- ----- 1.395 RESID 62 (N): ----- -0.015 ----- ----- ----- -0.269 RESID 63 (N): ----- 0.061 ----- ----- ----- 1.174 RESID 64 (M): ----- ----- ----- ----- ----- 0.265 RESID 65 (S): ----- -0.263 ----- ----- ----- -0.070 RESID 66 (E): ----- -0.392 ----- ----- ----- 0.042 RESID 67 (Y): ----- -0.780 ----- ----- ----- 0.298 RESID 68 (L): ----- -0.328 ----- ----- ----- 0.096 RESID 69 (T): ----- -0.408 ----- ----- ----- -0.655 RESID 70 (N): ----- -0.615 ----- ----- ----- -1.996 RESID 71 (H): ----- -0.896 ----- ----- ----- 1.567 RESID 72 (A): ----- -0.288 ----- ----- ----- -0.727 RESID 73 (K): ----- 0.231 ----- ----- ----- -1.471 RESID 74 (Y): ----- -0.195 ----- ----- ----- -0.841 RESID 75 (I): ----- -0.235 ----- ----- ----- 1.013 RESID 77 (G): ----- ----- ----- ----- ----- 0.069 RESID 78 (T): ----- 0.588 ----- ----- ----- 0.570 RESID 79 (K): ----- -0.291 ----- ----- ----- 0.388 RESID 80 (M): ----- -1.592 ----- ----- ----- -1.664 RESID 81 (A): ----- -0.057 ----- ----- ----- -0.277 RESID 82 (F): ----- 0.009 ----- ----- ----- -1.634 RESID 84 (G): ----- ----- ----- ----- ----- 1.139 RESID 85 (L): ----- ----- ----- ----- ----- 0.209 RESID 86 (K): ----- -0.099 ----- ----- ----- 0.261 RESID 87 (K): ----- 0.343 ----- ----- ----- 0.923 RESID 88 (E): ----- -0.120 ----- ----- ----- 0.412 RESID 89 (K): ----- -0.309 ----- ----- ----- 0.387 RESID 90 (D): ----- -0.440 ----- ----- ----- -1.841 RESID 91 (R): ----- -0.009 ----- ----- ----- -0.220 RESID 92 (N): ----- -0.457 ----- ----- ----- 0.800 RESID 93 (D): ----- -0.235 ----- ----- ----- 1.257 RESID 94 (L): ----- 0.315 ----- ----- ----- 1.304 RESID 95 (I): ----- 0.276 ----- ----- ----- 1.877 RESID 96 (T): ----- -0.147 ----- ----- ----- 0.725 RESID 97 (Y): ----- 0.120 ----- ----- ----- 0.312 RESID 98 (L): ----- -0.250 ----- ----- ----- 1.377 RESID 99 (K): ----- 0.187 ----- ----- ----- 1.475 RESID 100 (K): ----- 0.277 ----- ----- ----- -0.583 RESID 101 (A): ----- 0.661 ----- ----- ----- 1.491 RESID 102 (T): ----- -0.393 ----- ----- ----- 0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 105 Average Difference: 0.131 +/- 0.595 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: 0.887 ppm Count: 99 Average Difference: -0.119 +/- 0.883 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.671 -0.190 RESID -3 (F): H 8.881 8.881 7.677 1.204 RESID -2 (K): HA 3.873 3.873 4.104 -0.231 RESID -2 (K): H 6.768 6.768 8.645 -1.877 RESID 2 (S): HA 4.840 4.840 4.758 0.082 RESID 2 (S): H 9.588 9.588 8.286 1.302 RESID 3 (A): HA 4.033 4.033 4.328 -0.295 RESID 3 (A): H 7.706 7.706 8.991 -1.285 RESID 4 (K): HA 4.329 4.329 4.027 0.302 RESID 4 (K): H 8.465 8.465 8.105 0.360 RESID 5 (K): HA 4.155 4.155 4.063 0.092 RESID 5 (K): H 7.893 7.893 7.572 0.321 RESID 6 (G): H 8.906 8.906 7.826 1.080 RESID 7 (A): HA 2.418 2.418 3.137 -0.719 RESID 7 (A): H 8.157 8.157 8.351 -0.194 RESID 8 (T): HA 3.940 3.940 3.947 -0.007 RESID 8 (T): H 7.325 7.325 7.618 -0.293 RESID 9 (L): HA 4.109 4.109 4.156 -0.047 RESID 9 (L): H 8.044 8.044 7.444 0.600 RESID 10 (F): HA 4.048 4.048 3.991 0.057 RESID 10 (F): H 8.956 8.956 8.465 0.491 RESID 11 (K): HA 4.018 4.018 4.044 -0.026 RESID 11 (K): H 8.433 8.433 8.703 -0.270 RESID 12 (T): HA 4.305 4.305 4.224 0.081 RESID 12 (T): H 8.023 8.023 8.051 -0.028 RESID 13 (R): HA 5.317 5.317 4.597 0.720 RESID 13 (R): H 8.745 8.745 7.566 1.179 RESID 14 (C): HA 5.441 5.441 4.351 1.090 RESID 14 (C): H 8.022 8.022 8.618 -0.596 RESID 15 (L): HA 4.144 4.144 3.942 0.202 RESID 15 (L): H 7.325 7.325 7.885 -0.560 RESID 16 (Q): HA 4.004 4.004 4.037 -0.033 RESID 16 (Q): H 9.109 9.109 8.406 0.703 RESID 17 (C): HA 4.341 4.341 4.575 -0.234 RESID 17 (C): H 7.154 7.154 7.618 -0.464 RESID 18 (H): HA 3.530 3.530 4.492 -0.962 RESID 18 (H): H 6.626 6.626 8.310 -1.684 RESID 19 (T): HA 4.514 4.514 4.101 0.413 RESID 19 (T): H 7.223 7.223 7.718 -0.495 RESID 20 (V): HA 4.085 4.085 4.090 -0.005 RESID 20 (V): H 8.015 8.015 8.575 -0.560 RESID 21 (E): HA 4.158 4.158 4.314 -0.156 RESID 21 (E): H 8.343 8.343 8.468 -0.125 RESID 22 (K): HA 3.149 3.149 4.160 -1.011 RESID 22 (K): H 8.673 8.673 8.353 0.320 RESID 23 (G): H 9.308 9.308 8.374 0.934 RESID 24 (G): H 7.977 7.977 8.060 -0.083 RESID 25 (P): HA 4.131 4.131 4.288 -0.157 RESID 26 (H): HA 4.261 4.261 4.235 0.026 RESID 26 (H): H 8.337 8.337 8.412 -0.075 RESID 27 (K): HA 4.197 4.197 3.980 0.217 RESID 27 (K): H 7.722 7.722 7.918 -0.197 RESID 28 (V): HA 3.969 3.969 3.992 -0.023 RESID 28 (V): H 7.175 7.175 8.491 -1.316 RESID 29 (G): H 7.759 7.759 7.514 0.245 RESID 30 (P): HA 3.538 3.538 3.922 -0.384 RESID 31 (N): HA 3.932 3.932 4.612 -0.680 RESID 31 (N): H 10.796 10.796 9.147 1.649 RESID 32 (L): HA 3.935 3.935 3.978 -0.043 RESID 32 (L): H 7.881 7.881 8.462 -0.581 RESID 33 (H): HA 3.866 3.866 4.773 -0.907 RESID 33 (H): H 7.395 7.395 8.069 -0.674 RESID 34 (G): H 9.005 9.005 8.482 0.523 RESID 35 (I): HA 3.968 3.968 3.815 0.153 RESID 35 (I): H 7.217 7.217 7.637 -0.420 RESID 36 (F): HA 4.306 4.306 4.488 -0.182 RESID 36 (F): H 7.890 7.890 8.354 -0.464 RESID 37 (G): H 8.792 8.792 8.732 0.060 RESID 38 (R): HA 4.851 4.851 4.041 0.810 RESID 38 (R): H 7.974 7.974 8.564 -0.590 RESID 39 (H): HA 5.616 5.616 4.645 0.971 RESID 39 (H): H 7.894 7.894 7.459 0.435 RESID 40 (S): HA 5.060 5.060 4.415 0.645 RESID 40 (S): H 8.779 8.779 8.151 0.628 RESID 41 (G): H 8.279 8.279 8.325 -0.046 RESID 42 (Q): HA 4.659 4.659 4.399 0.260 RESID 42 (Q): H 8.725 8.725 8.283 0.443 RESID 43 (A): HA 4.141 4.141 4.422 -0.281 RESID 43 (A): H 8.725 8.725 8.113 0.612 RESID 44 (E): HA 4.281 4.281 4.131 0.150 RESID 44 (E): H 8.863 8.863 8.923 -0.060 RESID 45 (G): H 8.861 8.861 8.676 0.185 RESID 46 (Y): HA 4.031 4.031 4.352 -0.321 RESID 46 (Y): H 7.208 7.208 7.189 0.019 RESID 47 (S): HA 4.411 4.411 4.403 0.008 RESID 47 (S): H 7.047 7.047 7.108 -0.061 RESID 48 (Y): HA 5.260 5.260 4.691 0.569 RESID 48 (Y): H 8.290 8.290 8.360 -0.070 RESID 49 (T): HA 4.521 4.521 4.276 0.245 RESID 49 (T): H 10.374 10.374 8.234 2.140 RESID 50 (D): HA 4.131 4.131 4.381 -0.250 RESID 50 (D): H 8.689 8.689 8.829 -0.140 RESID 51 (A): HA 3.902 3.902 3.912 -0.010 RESID 51 (A): H 7.709 7.709 8.116 -0.407 RESID 52 (N): HA 4.141 4.141 4.536 -0.395 RESID 52 (N): H 8.285 8.285 7.685 0.600 RESID 53 (I): HA 3.354 3.354 3.773 -0.419 RESID 53 (I): H 7.708 7.708 7.467 0.241 RESID 54 (K): HA 3.874 3.874 4.012 -0.138 RESID 54 (K): H 9.160 9.160 8.478 0.682 RESID 55 (K): HA 3.834 3.834 4.170 -0.336 RESID 55 (K): H 7.484 7.484 7.725 -0.241 RESID 56 (N): HA 4.297 4.297 4.217 0.080 RESID 56 (N): H 7.052 7.052 7.861 -0.809 RESID 57 (V): HA 3.708 3.708 4.131 -0.423 RESID 57 (V): H 7.420 7.420 7.749 -0.329 RESID 58 (L): HA 3.841 3.841 4.468 -0.627 RESID 58 (L): H 8.346 8.346 8.040 0.306 RESID 59 (W): HA 5.061 5.061 4.433 0.628 RESID 59 (W): H 8.014 8.014 8.315 -0.301 RESID 60 (D): HA 4.982 4.982 5.141 -0.159 RESID 60 (D): H 9.639 9.639 8.213 1.426 RESID 61 (E): HA 3.665 3.665 4.201 -0.536 RESID 61 (E): H 10.320 10.320 8.965 1.355 RESID 62 (N): HA 4.621 4.621 4.545 0.076 RESID 62 (N): H 8.337 8.337 8.216 0.121 RESID 63 (N): HA 4.569 4.569 4.537 0.032 RESID 63 (N): H 9.641 9.641 8.269 1.372 RESID 64 (M): H 9.001 9.001 8.672 0.329 RESID 65 (S): HA 3.915 3.915 4.085 -0.170 RESID 65 (S): H 7.867 7.867 8.051 -0.184 RESID 66 (E): HA 3.840 3.840 4.356 -0.516 RESID 66 (E): H 7.837 7.837 7.643 0.194 RESID 67 (Y): HA 3.869 3.869 4.674 -0.805 RESID 67 (Y): H 8.463 8.463 8.440 0.023 RESID 68 (L): HA 3.377 3.377 3.877 -0.500 RESID 68 (L): H 8.164 8.164 8.090 0.074 RESID 69 (T): HA 3.811 3.811 4.176 -0.365 RESID 69 (T): H 7.428 7.428 7.874 -0.446 RESID 70 (N): HA 4.317 4.317 5.055 -0.738 RESID 70 (N): H 6.486 6.486 8.598 -2.112 RESID 71 (H): HA 4.215 4.215 4.863 -0.648 RESID 71 (H): H 9.673 9.673 7.922 1.751 RESID 72 (A): HA 3.898 3.898 4.282 -0.384 RESID 72 (A): H 7.763 7.763 8.688 -0.925 RESID 73 (K): HA 4.214 4.214 4.066 0.148 RESID 73 (K): H 7.163 7.163 7.726 -0.563 RESID 74 (Y): HA 4.093 4.093 4.651 -0.558 RESID 74 (Y): H 7.351 7.351 7.941 -0.590 RESID 75 (I): HA 4.103 4.103 4.460 -0.357 RESID 75 (I): H 8.335 8.335 7.057 1.278 RESID 77 (G): H 8.794 8.794 8.496 0.298 RESID 78 (T): HA 4.691 4.691 4.110 0.581 RESID 78 (T): H 8.171 8.171 7.532 0.639 RESID 79 (K): HA 4.293 4.293 4.569 -0.276 RESID 79 (K): H 8.790 8.790 8.388 0.402 RESID 80 (M): HA 3.102 3.102 4.752 -1.650 RESID 80 (M): H 7.058 7.058 8.806 -1.748 RESID 81 (A): HA 4.212 4.212 4.210 0.002 RESID 81 (A): H 8.152 8.152 8.709 -0.557 RESID 82 (F): HA 4.369 4.369 4.098 0.271 RESID 82 (F): H 6.361 6.361 7.988 -1.627 RESID 84 (G): H 8.982 8.982 8.236 0.746 RESID 85 (L): H 8.462 8.462 8.335 0.127 RESID 86 (K): HA 3.968 3.968 4.046 -0.078 RESID 86 (K): H 8.707 8.707 8.602 0.105 RESID 87 (K): HA 4.791 4.791 4.484 0.307 RESID 87 (K): H 8.984 8.984 7.938 1.046 RESID 88 (E): HA 3.847 3.847 3.941 -0.094 RESID 88 (E): H 9.115 9.115 8.873 0.242 RESID 89 (K): HA 3.968 3.968 4.000 -0.032 RESID 89 (K): H 8.809 8.809 8.445 0.364 RESID 90 (D): HA 4.019 4.019 4.418 -0.399 RESID 90 (D): H 6.540 6.540 8.012 -1.472 RESID 91 (R): HA 3.937 3.937 3.961 -0.024 RESID 91 (R): H 7.653 7.653 7.597 0.056 RESID 92 (N): HA 3.970 3.970 4.364 -0.394 RESID 92 (N): H 8.843 8.843 8.113 0.730 RESID 93 (D): HA 4.262 4.262 4.544 -0.282 RESID 93 (D): H 8.850 8.850 7.638 1.212 RESID 94 (L): HA 4.250 4.250 4.043 0.207 RESID 94 (L): H 8.711 8.711 7.965 0.746 RESID 95 (I): HA 3.653 3.653 3.378 0.275 RESID 95 (I): H 9.304 9.304 7.700 1.604 RESID 96 (T): HA 3.890 3.890 4.066 -0.176 RESID 96 (T): H 8.346 8.346 7.539 0.807 RESID 97 (Y): HA 4.129 4.129 4.029 0.100 RESID 97 (Y): H 8.017 8.017 7.656 0.361 RESID 98 (L): HA 3.360 3.360 3.748 -0.388 RESID 98 (L): H 9.407 9.407 7.852 1.555 RESID 99 (K): HA 3.492 3.492 3.366 0.126 RESID 99 (K): H 8.846 8.846 7.489 1.357 RESID 100 (K): HA 4.123 4.123 3.904 0.219 RESID 100 (K): H 6.661 6.661 7.106 -0.445 RESID 101 (A): HA 3.931 3.931 4.135 -0.204 RESID 101 (A): H 8.465 8.465 7.348 1.117 RESID 102 (T): HA 3.967 3.967 4.392 -0.425 RESID 102 (T): H 7.385 7.385 7.424 -0.039 N HA C CA CB H RESID -2 (K): ----- -0.231 ----- ----- ----- -1.877 RESID 2 (S): ----- 0.082 ----- ----- ----- 1.302 RESID 3 (A): ----- -0.295 ----- ----- ----- -1.285 RESID 4 (K): ----- 0.302 ----- ----- ----- 0.360 RESID 5 (K): ----- 0.092 ----- ----- ----- 0.321 RESID 6 (G): ----- ----- ----- ----- ----- 1.080 RESID 7 (A): ----- -0.719 ----- ----- ----- -0.194 RESID 8 (T): ----- -0.007 ----- ----- ----- -0.293 RESID 9 (L): ----- -0.047 ----- ----- ----- 0.600 RESID 10 (F): ----- 0.057 ----- ----- ----- 0.491 RESID 11 (K): ----- -0.026 ----- ----- ----- -0.270 RESID 12 (T): ----- 0.081 ----- ----- ----- -0.028 RESID 13 (R): ----- 0.720 ----- ----- ----- 1.179 RESID 14 (C): ----- 1.090 ----- ----- ----- -0.596 RESID 15 (L): ----- 0.202 ----- ----- ----- -0.560 RESID 16 (Q): ----- -0.033 ----- ----- ----- 0.703 RESID 17 (C): ----- -0.234 ----- ----- ----- -0.464 RESID 18 (H): ----- -0.962 ----- ----- ----- -1.684 RESID 19 (T): ----- 0.413 ----- ----- ----- -0.495 RESID 20 (V): ----- -0.005 ----- ----- ----- -0.560 RESID 21 (E): ----- -0.156 ----- ----- ----- -0.125 RESID 22 (K): ----- -1.011 ----- ----- ----- 0.320 RESID 23 (G): ----- ----- ----- ----- ----- 0.934 RESID 24 (G): ----- ----- ----- ----- ----- -0.083 RESID 25 (P): ----- -0.157 ----- ----- ----- ----- RESID 26 (H): ----- 0.026 ----- ----- ----- -0.075 RESID 27 (K): ----- 0.217 ----- ----- ----- -0.197 RESID 28 (V): ----- -0.023 ----- ----- ----- -1.316 RESID 29 (G): ----- ----- ----- ----- ----- 0.245 RESID 30 (P): ----- -0.384 ----- ----- ----- ----- RESID 31 (N): ----- -0.680 ----- ----- ----- 1.649 RESID 32 (L): ----- -0.043 ----- ----- ----- -0.581 RESID 33 (H): ----- -0.907 ----- ----- ----- -0.674 RESID 34 (G): ----- ----- ----- ----- ----- 0.523 RESID 35 (I): ----- 0.153 ----- ----- ----- -0.420 RESID 36 (F): ----- -0.182 ----- ----- ----- -0.464 RESID 37 (G): ----- ----- ----- ----- ----- 0.060 RESID 38 (R): ----- 0.810 ----- ----- ----- -0.590 RESID 39 (H): ----- 0.971 ----- ----- ----- 0.435 RESID 40 (S): ----- 0.645 ----- ----- ----- 0.628 RESID 41 (G): ----- ----- ----- ----- ----- -0.046 RESID 42 (Q): ----- 0.260 ----- ----- ----- 0.443 RESID 43 (A): ----- -0.281 ----- ----- ----- 0.612 RESID 44 (E): ----- 0.150 ----- ----- ----- -0.060 RESID 45 (G): ----- ----- ----- ----- ----- 0.185 RESID 46 (Y): ----- -0.321 ----- ----- ----- 0.019 RESID 47 (S): ----- 0.008 ----- ----- ----- -0.061 RESID 48 (Y): ----- 0.569 ----- ----- ----- -0.070 RESID 49 (T): ----- 0.245 ----- ----- ----- 2.140 RESID 50 (D): ----- -0.250 ----- ----- ----- -0.140 RESID 51 (A): ----- -0.010 ----- ----- ----- -0.407 RESID 52 (N): ----- -0.395 ----- ----- ----- 0.600 RESID 53 (I): ----- -0.419 ----- ----- ----- 0.241 RESID 54 (K): ----- -0.138 ----- ----- ----- 0.682 RESID 55 (K): ----- -0.336 ----- ----- ----- -0.241 RESID 56 (N): ----- 0.080 ----- ----- ----- -0.809 RESID 57 (V): ----- -0.423 ----- ----- ----- -0.329 RESID 58 (L): ----- -0.627 ----- ----- ----- 0.306 RESID 59 (W): ----- 0.628 ----- ----- ----- -0.301 RESID 60 (D): ----- -0.159 ----- ----- ----- 1.426 RESID 61 (E): ----- -0.536 ----- ----- ----- 1.355 RESID 62 (N): ----- 0.076 ----- ----- ----- 0.121 RESID 63 (N): ----- 0.032 ----- ----- ----- 1.372 RESID 64 (M): ----- ----- ----- ----- ----- 0.329 RESID 65 (S): ----- -0.170 ----- ----- ----- -0.184 RESID 66 (E): ----- -0.516 ----- ----- ----- 0.194 RESID 67 (Y): ----- -0.805 ----- ----- ----- 0.023 RESID 68 (L): ----- -0.500 ----- ----- ----- 0.074 RESID 69 (T): ----- -0.365 ----- ----- ----- -0.446 RESID 70 (N): ----- -0.738 ----- ----- ----- -2.112 RESID 71 (H): ----- -0.648 ----- ----- ----- 1.751 RESID 72 (A): ----- -0.384 ----- ----- ----- -0.925 RESID 73 (K): ----- 0.148 ----- ----- ----- -0.563 RESID 74 (Y): ----- -0.558 ----- ----- ----- -0.590 RESID 75 (I): ----- -0.357 ----- ----- ----- 1.278 RESID 77 (G): ----- ----- ----- ----- ----- 0.298 RESID 78 (T): ----- 0.581 ----- ----- ----- 0.639 RESID 79 (K): ----- -0.276 ----- ----- ----- 0.402 RESID 80 (M): ----- -1.650 ----- ----- ----- -1.748 RESID 81 (A): ----- 0.002 ----- ----- ----- -0.557 RESID 82 (F): ----- 0.271 ----- ----- ----- -1.627 RESID 84 (G): ----- ----- ----- ----- ----- 0.746 RESID 85 (L): ----- ----- ----- ----- ----- 0.127 RESID 86 (K): ----- -0.078 ----- ----- ----- 0.105 RESID 87 (K): ----- 0.307 ----- ----- ----- 1.046 RESID 88 (E): ----- -0.094 ----- ----- ----- 0.242 RESID 89 (K): ----- -0.032 ----- ----- ----- 0.364 RESID 90 (D): ----- -0.399 ----- ----- ----- -1.472 RESID 91 (R): ----- -0.024 ----- ----- ----- 0.056 RESID 92 (N): ----- -0.394 ----- ----- ----- 0.730 RESID 93 (D): ----- -0.282 ----- ----- ----- 1.212 RESID 94 (L): ----- 0.207 ----- ----- ----- 0.746 RESID 95 (I): ----- 0.275 ----- ----- ----- 1.604 RESID 96 (T): ----- -0.176 ----- ----- ----- 0.807 RESID 97 (Y): ----- 0.100 ----- ----- ----- 0.361 RESID 98 (L): ----- -0.388 ----- ----- ----- 1.555 RESID 99 (K): ----- 0.126 ----- ----- ----- 1.357 RESID 100 (K): ----- 0.219 ----- ----- ----- -0.445 RESID 101 (A): ----- -0.204 ----- ----- ----- 1.117 RESID 102 (T): ----- -0.425 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.618 ppm Count: 105 Average Difference: 0.160 +/- 0.600 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: 0.847 ppm Count: 99 Average Difference: -0.128 +/- 0.842 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.675 -0.194 RESID -3 (F): H 8.881 8.881 7.923 0.958 RESID -2 (K): HA 3.873 3.873 4.134 -0.261 RESID -2 (K): H 6.768 6.768 8.540 -1.772 RESID 2 (S): HA 4.840 4.840 4.762 0.078 RESID 2 (S): H 9.588 9.588 8.269 1.319 RESID 3 (A): HA 4.033 4.033 4.304 -0.271 RESID 3 (A): H 7.706 7.706 8.996 -1.290 RESID 4 (K): HA 4.329 4.329 4.032 0.297 RESID 4 (K): H 8.465 8.465 8.570 -0.105 RESID 5 (K): HA 4.155 4.155 4.039 0.116 RESID 5 (K): H 7.893 7.893 7.561 0.332 RESID 6 (G): H 8.906 8.906 7.962 0.944 RESID 7 (A): HA 2.418 2.418 3.201 -0.783 RESID 7 (A): H 8.157 8.157 8.645 -0.488 RESID 8 (T): HA 3.940 3.940 4.010 -0.070 RESID 8 (T): H 7.325 7.325 7.690 -0.365 RESID 9 (L): HA 4.109 4.109 4.139 -0.030 RESID 9 (L): H 8.044 8.044 7.577 0.467 RESID 10 (F): HA 4.048 4.048 4.005 0.043 RESID 10 (F): H 8.956 8.956 8.753 0.203 RESID 11 (K): HA 4.018 4.018 4.049 -0.031 RESID 11 (K): H 8.433 8.433 8.448 -0.015 RESID 12 (T): HA 4.305 4.305 4.279 0.026 RESID 12 (T): H 8.023 8.023 7.782 0.241 RESID 13 (R): HA 5.317 5.317 4.543 0.774 RESID 13 (R): H 8.745 8.745 7.678 1.067 RESID 14 (C): HA 5.441 5.441 4.403 1.038 RESID 14 (C): H 8.022 8.022 8.129 -0.107 RESID 15 (L): HA 4.144 4.144 3.981 0.163 RESID 15 (L): H 7.325 7.325 7.703 -0.378 RESID 16 (Q): HA 4.004 4.004 3.946 0.058 RESID 16 (Q): H 9.109 9.109 8.297 0.812 RESID 17 (C): HA 4.341 4.341 4.458 -0.117 RESID 17 (C): H 7.154 7.154 7.664 -0.510 RESID 18 (H): HA 3.530 3.530 4.505 -0.975 RESID 18 (H): H 6.626 6.626 8.344 -1.718 RESID 19 (T): HA 4.514 4.514 4.214 0.300 RESID 19 (T): H 7.223 7.223 9.004 -1.781 RESID 20 (V): HA 4.085 4.085 3.701 0.384 RESID 20 (V): H 8.015 8.015 9.076 -1.061 RESID 21 (E): HA 4.158 4.158 3.934 0.224 RESID 21 (E): H 8.343 8.343 8.713 -0.370 RESID 22 (K): HA 3.149 3.149 3.920 -0.771 RESID 22 (K): H 8.673 8.673 8.336 0.337 RESID 23 (G): H 9.308 9.308 8.155 1.153 RESID 24 (G): H 7.977 7.977 7.440 0.537 RESID 25 (P): HA 4.131 4.131 4.356 -0.225 RESID 26 (H): HA 4.261 4.261 4.172 0.089 RESID 26 (H): H 8.337 8.337 8.362 -0.025 RESID 27 (K): HA 4.197 4.197 3.961 0.236 RESID 27 (K): H 7.722 7.722 8.197 -0.475 RESID 28 (V): HA 3.969 3.969 4.037 -0.068 RESID 28 (V): H 7.175 7.175 8.217 -1.042 RESID 29 (G): H 7.759 7.759 7.385 0.374 RESID 30 (P): HA 3.538 3.538 4.197 -0.659 RESID 31 (N): HA 3.932 3.932 4.300 -0.368 RESID 31 (N): H 10.796 10.796 9.305 1.491 RESID 32 (L): HA 3.935 3.935 3.994 -0.059 RESID 32 (L): H 7.881 7.881 8.596 -0.715 RESID 33 (H): HA 3.866 3.866 4.617 -0.751 RESID 33 (H): H 7.395 7.395 8.391 -0.996 RESID 34 (G): H 9.005 9.005 8.319 0.686 RESID 35 (I): HA 3.968 3.968 3.931 0.037 RESID 35 (I): H 7.217 7.217 7.994 -0.777 RESID 36 (F): HA 4.306 4.306 4.832 -0.526 RESID 36 (F): H 7.890 7.890 7.670 0.220 RESID 37 (G): H 8.792 8.792 8.092 0.700 RESID 38 (R): HA 4.851 4.851 3.962 0.889 RESID 38 (R): H 7.974 7.974 8.440 -0.466 RESID 39 (H): HA 5.616 5.616 4.323 1.293 RESID 39 (H): H 7.894 7.894 8.346 -0.452 RESID 40 (S): HA 5.060 5.060 4.385 0.675 RESID 40 (S): H 8.779 8.779 8.418 0.361 RESID 41 (G): H 8.279 8.279 8.666 -0.387 RESID 42 (Q): HA 4.659 4.659 4.305 0.354 RESID 42 (Q): H 8.725 8.725 8.230 0.495 RESID 43 (A): HA 4.141 4.141 4.431 -0.290 RESID 43 (A): H 8.725 8.725 8.146 0.579 RESID 44 (E): HA 4.281 4.281 4.186 0.095 RESID 44 (E): H 8.863 8.863 8.635 0.228 RESID 45 (G): H 8.861 8.861 8.644 0.217 RESID 46 (Y): HA 4.031 4.031 4.336 -0.305 RESID 46 (Y): H 7.208 7.208 7.057 0.151 RESID 47 (S): HA 4.411 4.411 4.382 0.029 RESID 47 (S): H 7.047 7.047 7.245 -0.198 RESID 48 (Y): HA 5.260 5.260 4.675 0.585 RESID 48 (Y): H 8.290 8.290 8.321 -0.031 RESID 49 (T): HA 4.521 4.521 4.068 0.453 RESID 49 (T): H 10.374 10.374 8.812 1.562 RESID 50 (D): HA 4.131 4.131 4.330 -0.199 RESID 50 (D): H 8.689 8.689 8.256 0.433 RESID 51 (A): HA 3.902 3.902 3.968 -0.066 RESID 51 (A): H 7.709 7.709 8.007 -0.298 RESID 52 (N): HA 4.141 4.141 4.409 -0.268 RESID 52 (N): H 8.285 8.285 8.756 -0.471 RESID 53 (I): HA 3.354 3.354 3.894 -0.540 RESID 53 (I): H 7.708 7.708 7.838 -0.130 RESID 54 (K): HA 3.874 3.874 4.024 -0.150 RESID 54 (K): H 9.160 9.160 8.218 0.942 RESID 55 (K): HA 3.834 3.834 4.111 -0.277 RESID 55 (K): H 7.484 7.484 7.664 -0.180 RESID 56 (N): HA 4.297 4.297 4.284 0.013 RESID 56 (N): H 7.052 7.052 7.469 -0.417 RESID 57 (V): HA 3.708 3.708 3.912 -0.204 RESID 57 (V): H 7.420 7.420 7.748 -0.328 RESID 58 (L): HA 3.841 3.841 4.060 -0.219 RESID 58 (L): H 8.346 8.346 7.540 0.806 RESID 59 (W): HA 5.061 5.061 4.244 0.817 RESID 59 (W): H 8.014 8.014 8.163 -0.149 RESID 60 (D): HA 4.982 4.982 5.032 -0.050 RESID 60 (D): H 9.639 9.639 7.984 1.655 RESID 61 (E): HA 3.665 3.665 3.972 -0.307 RESID 61 (E): H 10.320 10.320 8.889 1.431 RESID 62 (N): HA 4.621 4.621 4.513 0.108 RESID 62 (N): H 8.337 8.337 8.315 0.022 RESID 63 (N): HA 4.569 4.569 4.576 -0.007 RESID 63 (N): H 9.641 9.641 9.484 0.157 RESID 64 (M): H 9.001 9.001 8.594 0.407 RESID 65 (S): HA 3.915 3.915 4.210 -0.295 RESID 65 (S): H 7.867 7.867 7.906 -0.039 RESID 66 (E): HA 3.840 3.840 4.301 -0.461 RESID 66 (E): H 7.837 7.837 7.625 0.212 RESID 67 (Y): HA 3.869 3.869 4.587 -0.718 RESID 67 (Y): H 8.463 8.463 8.317 0.146 RESID 68 (L): HA 3.377 3.377 3.797 -0.420 RESID 68 (L): H 8.164 8.164 8.069 0.095 RESID 69 (T): HA 3.811 3.811 4.183 -0.372 RESID 69 (T): H 7.428 7.428 7.980 -0.552 RESID 70 (N): HA 4.317 4.317 4.930 -0.613 RESID 70 (N): H 6.486 6.486 8.459 -1.973 RESID 71 (H): HA 4.215 4.215 4.888 -0.673 RESID 71 (H): H 9.673 9.673 7.671 2.002 RESID 72 (A): HA 3.898 3.898 3.901 -0.003 RESID 72 (A): H 7.763 7.763 8.581 -0.818 RESID 73 (K): HA 4.214 4.214 4.112 0.102 RESID 73 (K): H 7.163 7.163 8.431 -1.268 RESID 74 (Y): HA 4.093 4.093 4.679 -0.586 RESID 74 (Y): H 7.351 7.351 8.086 -0.735 RESID 75 (I): HA 4.103 4.103 4.444 -0.341 RESID 75 (I): H 8.335 8.335 7.091 1.244 RESID 77 (G): H 8.794 8.794 8.090 0.704 RESID 78 (T): HA 4.691 4.691 4.223 0.468 RESID 78 (T): H 8.171 8.171 7.856 0.315 RESID 79 (K): HA 4.293 4.293 4.503 -0.210 RESID 79 (K): H 8.790 8.790 8.402 0.388 RESID 80 (M): HA 3.102 3.102 4.763 -1.661 RESID 80 (M): H 7.058 7.058 8.762 -1.704 RESID 81 (A): HA 4.212 4.212 4.165 0.047 RESID 81 (A): H 8.152 8.152 8.736 -0.584 RESID 82 (F): HA 4.369 4.369 4.095 0.274 RESID 82 (F): H 6.361 6.361 8.042 -1.681 RESID 84 (G): H 8.982 8.982 8.057 0.925 RESID 85 (L): H 8.462 8.462 8.498 -0.036 RESID 86 (K): HA 3.968 3.968 4.066 -0.098 RESID 86 (K): H 8.707 8.707 8.419 0.288 RESID 87 (K): HA 4.791 4.791 4.455 0.336 RESID 87 (K): H 8.984 8.984 8.053 0.931 RESID 88 (E): HA 3.847 3.847 3.976 -0.129 RESID 88 (E): H 9.115 9.115 8.728 0.387 RESID 89 (K): HA 3.968 3.968 4.052 -0.084 RESID 89 (K): H 8.809 8.809 8.488 0.321 RESID 90 (D): HA 4.019 4.019 4.652 -0.633 RESID 90 (D): H 6.540 6.540 8.392 -1.852 RESID 91 (R): HA 3.937 3.937 4.032 -0.095 RESID 91 (R): H 7.653 7.653 7.885 -0.232 RESID 92 (N): HA 3.970 3.970 4.622 -0.652 RESID 92 (N): H 8.843 8.843 8.080 0.763 RESID 93 (D): HA 4.262 4.262 4.528 -0.266 RESID 93 (D): H 8.850 8.850 7.700 1.150 RESID 94 (L): HA 4.250 4.250 4.054 0.196 RESID 94 (L): H 8.711 8.711 7.303 1.408 RESID 95 (I): HA 3.653 3.653 3.515 0.138 RESID 95 (I): H 9.304 9.304 7.273 2.031 RESID 96 (T): HA 3.890 3.890 4.183 -0.293 RESID 96 (T): H 8.346 8.346 7.873 0.473 RESID 97 (Y): HA 4.129 4.129 4.049 0.080 RESID 97 (Y): H 8.017 8.017 7.788 0.229 RESID 98 (L): HA 3.360 3.360 3.539 -0.179 RESID 98 (L): H 9.407 9.407 8.243 1.164 RESID 99 (K): HA 3.492 3.492 3.310 0.182 RESID 99 (K): H 8.846 8.846 7.422 1.424 RESID 100 (K): HA 4.123 4.123 3.798 0.325 RESID 100 (K): H 6.661 6.661 7.269 -0.608 RESID 101 (A): HA 3.931 3.931 3.496 0.435 RESID 101 (A): H 8.465 8.465 6.834 1.631 RESID 102 (T): HA 3.967 3.967 4.266 -0.299 RESID 102 (T): H 7.385 7.385 7.180 0.205 N HA C CA CB H RESID -2 (K): ----- -0.261 ----- ----- ----- -1.772 RESID 2 (S): ----- 0.078 ----- ----- ----- 1.319 RESID 3 (A): ----- -0.271 ----- ----- ----- -1.290 RESID 4 (K): ----- 0.297 ----- ----- ----- -0.105 RESID 5 (K): ----- 0.116 ----- ----- ----- 0.332 RESID 6 (G): ----- ----- ----- ----- ----- 0.944 RESID 7 (A): ----- -0.783 ----- ----- ----- -0.488 RESID 8 (T): ----- -0.070 ----- ----- ----- -0.365 RESID 9 (L): ----- -0.030 ----- ----- ----- 0.467 RESID 10 (F): ----- 0.043 ----- ----- ----- 0.203 RESID 11 (K): ----- -0.031 ----- ----- ----- -0.015 RESID 12 (T): ----- 0.026 ----- ----- ----- 0.241 RESID 13 (R): ----- 0.774 ----- ----- ----- 1.067 RESID 14 (C): ----- 1.038 ----- ----- ----- -0.107 RESID 15 (L): ----- 0.163 ----- ----- ----- -0.378 RESID 16 (Q): ----- 0.058 ----- ----- ----- 0.812 RESID 17 (C): ----- -0.117 ----- ----- ----- -0.510 RESID 18 (H): ----- -0.975 ----- ----- ----- -1.718 RESID 19 (T): ----- 0.300 ----- ----- ----- -1.781 RESID 20 (V): ----- 0.384 ----- ----- ----- -1.061 RESID 21 (E): ----- 0.224 ----- ----- ----- -0.370 RESID 22 (K): ----- -0.771 ----- ----- ----- 0.337 RESID 23 (G): ----- ----- ----- ----- ----- 1.153 RESID 24 (G): ----- ----- ----- ----- ----- 0.537 RESID 25 (P): ----- -0.225 ----- ----- ----- ----- RESID 26 (H): ----- 0.089 ----- ----- ----- -0.025 RESID 27 (K): ----- 0.236 ----- ----- ----- -0.475 RESID 28 (V): ----- -0.068 ----- ----- ----- -1.042 RESID 29 (G): ----- ----- ----- ----- ----- 0.374 RESID 30 (P): ----- -0.659 ----- ----- ----- ----- RESID 31 (N): ----- -0.368 ----- ----- ----- 1.491 RESID 32 (L): ----- -0.059 ----- ----- ----- -0.715 RESID 33 (H): ----- -0.751 ----- ----- ----- -0.996 RESID 34 (G): ----- ----- ----- ----- ----- 0.686 RESID 35 (I): ----- 0.037 ----- ----- ----- -0.777 RESID 36 (F): ----- -0.526 ----- ----- ----- 0.220 RESID 37 (G): ----- ----- ----- ----- ----- 0.700 RESID 38 (R): ----- 0.889 ----- ----- ----- -0.466 RESID 39 (H): ----- 1.293 ----- ----- ----- -0.452 RESID 40 (S): ----- 0.675 ----- ----- ----- 0.361 RESID 41 (G): ----- ----- ----- ----- ----- -0.387 RESID 42 (Q): ----- 0.354 ----- ----- ----- 0.495 RESID 43 (A): ----- -0.290 ----- ----- ----- 0.579 RESID 44 (E): ----- 0.095 ----- ----- ----- 0.228 RESID 45 (G): ----- ----- ----- ----- ----- 0.217 RESID 46 (Y): ----- -0.305 ----- ----- ----- 0.151 RESID 47 (S): ----- 0.029 ----- ----- ----- -0.198 RESID 48 (Y): ----- 0.585 ----- ----- ----- -0.031 RESID 49 (T): ----- 0.453 ----- ----- ----- 1.562 RESID 50 (D): ----- -0.199 ----- ----- ----- 0.433 RESID 51 (A): ----- -0.066 ----- ----- ----- -0.298 RESID 52 (N): ----- -0.268 ----- ----- ----- -0.471 RESID 53 (I): ----- -0.540 ----- ----- ----- -0.130 RESID 54 (K): ----- -0.150 ----- ----- ----- 0.942 RESID 55 (K): ----- -0.277 ----- ----- ----- -0.180 RESID 56 (N): ----- 0.013 ----- ----- ----- -0.417 RESID 57 (V): ----- -0.204 ----- ----- ----- -0.328 RESID 58 (L): ----- -0.219 ----- ----- ----- 0.806 RESID 59 (W): ----- 0.817 ----- ----- ----- -0.149 RESID 60 (D): ----- -0.050 ----- ----- ----- 1.655 RESID 61 (E): ----- -0.307 ----- ----- ----- 1.431 RESID 62 (N): ----- 0.108 ----- ----- ----- 0.022 RESID 63 (N): ----- -0.007 ----- ----- ----- 0.157 RESID 64 (M): ----- ----- ----- ----- ----- 0.407 RESID 65 (S): ----- -0.295 ----- ----- ----- -0.039 RESID 66 (E): ----- -0.461 ----- ----- ----- 0.212 RESID 67 (Y): ----- -0.718 ----- ----- ----- 0.146 RESID 68 (L): ----- -0.420 ----- ----- ----- 0.095 RESID 69 (T): ----- -0.372 ----- ----- ----- -0.552 RESID 70 (N): ----- -0.613 ----- ----- ----- -1.973 RESID 71 (H): ----- -0.673 ----- ----- ----- 2.002 RESID 72 (A): ----- -0.003 ----- ----- ----- -0.818 RESID 73 (K): ----- 0.102 ----- ----- ----- -1.268 RESID 74 (Y): ----- -0.586 ----- ----- ----- -0.735 RESID 75 (I): ----- -0.341 ----- ----- ----- 1.244 RESID 77 (G): ----- ----- ----- ----- ----- 0.704 RESID 78 (T): ----- 0.468 ----- ----- ----- 0.315 RESID 79 (K): ----- -0.210 ----- ----- ----- 0.388 RESID 80 (M): ----- -1.661 ----- ----- ----- -1.704 RESID 81 (A): ----- 0.047 ----- ----- ----- -0.584 RESID 82 (F): ----- 0.274 ----- ----- ----- -1.681 RESID 84 (G): ----- ----- ----- ----- ----- 0.925 RESID 85 (L): ----- ----- ----- ----- ----- -0.036 RESID 86 (K): ----- -0.098 ----- ----- ----- 0.288 RESID 87 (K): ----- 0.336 ----- ----- ----- 0.931 RESID 88 (E): ----- -0.129 ----- ----- ----- 0.387 RESID 89 (K): ----- -0.084 ----- ----- ----- 0.321 RESID 90 (D): ----- -0.633 ----- ----- ----- -1.852 RESID 91 (R): ----- -0.095 ----- ----- ----- -0.232 RESID 92 (N): ----- -0.652 ----- ----- ----- 0.763 RESID 93 (D): ----- -0.266 ----- ----- ----- 1.150 RESID 94 (L): ----- 0.196 ----- ----- ----- 1.408 RESID 95 (I): ----- 0.138 ----- ----- ----- 2.031 RESID 96 (T): ----- -0.293 ----- ----- ----- 0.473 RESID 97 (Y): ----- 0.080 ----- ----- ----- 0.229 RESID 98 (L): ----- -0.179 ----- ----- ----- 1.164 RESID 99 (K): ----- 0.182 ----- ----- ----- 1.424 RESID 100 (K): ----- 0.325 ----- ----- ----- -0.608 RESID 101 (A): ----- 0.435 ----- ----- ----- 1.631 RESID 102 (T): ----- -0.299 ----- ----- ----- 0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.614 ppm Count: 105 Average Difference: 0.122 +/- 0.605 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: 0.889 ppm Count: 99 Average Difference: -0.102 +/- 0.888 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.786 -0.305 RESID -3 (F): H 8.881 8.881 8.546 0.335 RESID -2 (K): HA 3.873 3.873 4.261 -0.388 RESID -2 (K): H 6.768 6.768 8.716 -1.948 RESID 2 (S): HA 4.840 4.840 4.692 0.148 RESID 2 (S): H 9.588 9.588 8.088 1.500 RESID 3 (A): HA 4.033 4.033 4.334 -0.301 RESID 3 (A): H 7.706 7.706 8.984 -1.278 RESID 4 (K): HA 4.329 4.329 4.025 0.304 RESID 4 (K): H 8.465 8.465 8.169 0.296 RESID 5 (K): HA 4.155 4.155 4.048 0.107 RESID 5 (K): H 7.893 7.893 7.527 0.366 RESID 6 (G): H 8.906 8.906 7.903 1.003 RESID 7 (A): HA 2.418 2.418 2.752 -0.334 RESID 7 (A): H 8.157 8.157 8.349 -0.192 RESID 8 (T): HA 3.940 3.940 3.967 -0.027 RESID 8 (T): H 7.325 7.325 7.521 -0.196 RESID 9 (L): HA 4.109 4.109 4.007 0.102 RESID 9 (L): H 8.044 8.044 7.459 0.585 RESID 10 (F): HA 4.048 4.048 3.823 0.225 RESID 10 (F): H 8.956 8.956 8.654 0.302 RESID 11 (K): HA 4.018 4.018 3.989 0.029 RESID 11 (K): H 8.433 8.433 8.224 0.209 RESID 12 (T): HA 4.305 4.305 4.325 -0.020 RESID 12 (T): H 8.023 8.023 8.017 0.006 RESID 13 (R): HA 5.317 5.317 4.471 0.846 RESID 13 (R): H 8.745 8.745 7.701 1.044 RESID 14 (C): HA 5.441 5.441 4.239 1.202 RESID 14 (C): H 8.022 8.022 8.205 -0.183 RESID 15 (L): HA 4.144 4.144 4.482 -0.338 RESID 15 (L): H 7.325 7.325 7.448 -0.123 RESID 16 (Q): HA 4.004 4.004 3.965 0.039 RESID 16 (Q): H 9.109 9.109 8.372 0.737 RESID 17 (C): HA 4.341 4.341 4.422 -0.081 RESID 17 (C): H 7.154 7.154 7.880 -0.726 RESID 18 (H): HA 3.530 3.530 4.420 -0.890 RESID 18 (H): H 6.626 6.626 8.416 -1.790 RESID 19 (T): HA 4.514 4.514 4.094 0.420 RESID 19 (T): H 7.223 7.223 8.098 -0.875 RESID 20 (V): HA 4.085 4.085 4.438 -0.353 RESID 20 (V): H 8.015 8.015 9.052 -1.037 RESID 21 (E): HA 4.158 4.158 4.278 -0.120 RESID 21 (E): H 8.343 8.343 7.674 0.669 RESID 22 (K): HA 3.149 3.149 3.590 -0.441 RESID 22 (K): H 8.673 8.673 8.127 0.546 RESID 23 (G): H 9.308 9.308 7.848 1.460 RESID 24 (G): H 7.977 7.977 7.935 0.042 RESID 25 (P): HA 4.131 4.131 4.220 -0.089 RESID 26 (H): HA 4.261 4.261 4.653 -0.392 RESID 26 (H): H 8.337 8.337 8.529 -0.192 RESID 27 (K): HA 4.197 4.197 4.519 -0.322 RESID 27 (K): H 7.722 7.722 7.992 -0.270 RESID 28 (V): HA 3.969 3.969 3.932 0.037 RESID 28 (V): H 7.175 7.175 8.374 -1.199 RESID 29 (G): H 7.759 7.759 7.570 0.189 RESID 30 (P): HA 3.538 3.538 4.073 -0.535 RESID 31 (N): HA 3.932 3.932 4.719 -0.787 RESID 31 (N): H 10.796 10.796 8.933 1.863 RESID 32 (L): HA 3.935 3.935 4.019 -0.084 RESID 32 (L): H 7.881 7.881 8.453 -0.572 RESID 33 (H): HA 3.866 3.866 4.832 -0.966 RESID 33 (H): H 7.395 7.395 8.530 -1.135 RESID 34 (G): H 9.005 9.005 8.575 0.430 RESID 35 (I): HA 3.968 3.968 3.652 0.316 RESID 35 (I): H 7.217 7.217 7.986 -0.769 RESID 36 (F): HA 4.306 4.306 4.643 -0.337 RESID 36 (F): H 7.890 7.890 7.603 0.287 RESID 37 (G): H 8.792 8.792 8.466 0.326 RESID 38 (R): HA 4.851 4.851 4.690 0.161 RESID 38 (R): H 7.974 7.974 8.326 -0.352 RESID 39 (H): HA 5.616 5.616 4.234 1.382 RESID 39 (H): H 7.894 7.894 8.234 -0.340 RESID 40 (S): HA 5.060 5.060 4.352 0.708 RESID 40 (S): H 8.779 8.779 7.945 0.834 RESID 41 (G): H 8.279 8.279 8.307 -0.028 RESID 42 (Q): HA 4.659 4.659 4.365 0.294 RESID 42 (Q): H 8.725 8.725 8.224 0.501 RESID 43 (A): HA 4.141 4.141 4.399 -0.258 RESID 43 (A): H 8.725 8.725 8.091 0.634 RESID 44 (E): HA 4.281 4.281 4.086 0.195 RESID 44 (E): H 8.863 8.863 9.071 -0.208 RESID 45 (G): H 8.861 8.861 8.207 0.654 RESID 46 (Y): HA 4.031 4.031 4.121 -0.090 RESID 46 (Y): H 7.208 7.208 7.123 0.085 RESID 47 (S): HA 4.411 4.411 4.511 -0.100 RESID 47 (S): H 7.047 7.047 7.078 -0.031 RESID 48 (Y): HA 5.260 5.260 4.740 0.520 RESID 48 (Y): H 8.290 8.290 8.367 -0.077 RESID 49 (T): HA 4.521 4.521 4.296 0.225 RESID 49 (T): H 10.374 10.374 8.279 2.095 RESID 50 (D): HA 4.131 4.131 4.328 -0.197 RESID 50 (D): H 8.689 8.689 8.834 -0.145 RESID 51 (A): HA 3.902 3.902 3.876 0.026 RESID 51 (A): H 7.709 7.709 8.063 -0.354 RESID 52 (N): HA 4.141 4.141 4.421 -0.280 RESID 52 (N): H 8.285 8.285 7.770 0.515 RESID 53 (I): HA 3.354 3.354 3.736 -0.382 RESID 53 (I): H 7.708 7.708 7.398 0.310 RESID 54 (K): HA 3.874 3.874 3.996 -0.122 RESID 54 (K): H 9.160 9.160 8.601 0.559 RESID 55 (K): HA 3.834 3.834 4.150 -0.316 RESID 55 (K): H 7.484 7.484 7.700 -0.216 RESID 56 (N): HA 4.297 4.297 4.191 0.106 RESID 56 (N): H 7.052 7.052 7.930 -0.878 RESID 57 (V): HA 3.708 3.708 4.174 -0.466 RESID 57 (V): H 7.420 7.420 7.769 -0.349 RESID 58 (L): HA 3.841 3.841 4.500 -0.659 RESID 58 (L): H 8.346 8.346 8.171 0.175 RESID 59 (W): HA 5.061 5.061 4.520 0.541 RESID 59 (W): H 8.014 8.014 8.378 -0.364 RESID 60 (D): HA 4.982 4.982 5.206 -0.224 RESID 60 (D): H 9.639 9.639 8.594 1.045 RESID 61 (E): HA 3.665 3.665 4.188 -0.523 RESID 61 (E): H 10.320 10.320 8.882 1.438 RESID 62 (N): HA 4.621 4.621 4.562 0.059 RESID 62 (N): H 8.337 8.337 8.467 -0.130 RESID 63 (N): HA 4.569 4.569 4.565 0.004 RESID 63 (N): H 9.641 9.641 8.411 1.230 RESID 64 (M): H 9.001 9.001 8.728 0.273 RESID 65 (S): HA 3.915 3.915 4.209 -0.294 RESID 65 (S): H 7.867 7.867 8.013 -0.146 RESID 66 (E): HA 3.840 3.840 4.305 -0.465 RESID 66 (E): H 7.837 7.837 7.641 0.196 RESID 67 (Y): HA 3.869 3.869 4.497 -0.628 RESID 67 (Y): H 8.463 8.463 8.388 0.075 RESID 68 (L): HA 3.377 3.377 3.578 -0.201 RESID 68 (L): H 8.164 8.164 7.913 0.251 RESID 69 (T): HA 3.811 3.811 4.198 -0.387 RESID 69 (T): H 7.428 7.428 8.195 -0.767 RESID 70 (N): HA 4.317 4.317 5.001 -0.684 RESID 70 (N): H 6.486 6.486 8.475 -1.989 RESID 71 (H): HA 4.215 4.215 5.219 -1.004 RESID 71 (H): H 9.673 9.673 8.102 1.571 RESID 72 (A): HA 3.898 3.898 4.224 -0.326 RESID 72 (A): H 7.763 7.763 8.573 -0.810 RESID 73 (K): HA 4.214 4.214 4.016 0.198 RESID 73 (K): H 7.163 7.163 8.562 -1.399 RESID 74 (Y): HA 4.093 4.093 4.310 -0.217 RESID 74 (Y): H 7.351 7.351 8.235 -0.884 RESID 75 (I): HA 4.103 4.103 4.316 -0.213 RESID 75 (I): H 8.335 8.335 7.427 0.908 RESID 77 (G): H 8.794 8.794 8.693 0.101 RESID 78 (T): HA 4.691 4.691 4.270 0.421 RESID 78 (T): H 8.171 8.171 7.824 0.347 RESID 79 (K): HA 4.293 4.293 4.558 -0.265 RESID 79 (K): H 8.790 8.790 8.561 0.229 RESID 80 (M): HA 3.102 3.102 4.678 -1.576 RESID 80 (M): H 7.058 7.058 8.758 -1.700 RESID 81 (A): HA 4.212 4.212 4.231 -0.019 RESID 81 (A): H 8.152 8.152 8.439 -0.287 RESID 82 (F): HA 4.369 4.369 4.443 -0.074 RESID 82 (F): H 6.361 6.361 7.899 -1.538 RESID 84 (G): H 8.982 8.982 7.477 1.505 RESID 85 (L): H 8.462 8.462 7.970 0.492 RESID 86 (K): HA 3.968 3.968 4.008 -0.040 RESID 86 (K): H 8.707 8.707 8.491 0.216 RESID 87 (K): HA 4.791 4.791 4.272 0.519 RESID 87 (K): H 8.984 8.984 7.995 0.989 RESID 88 (E): HA 3.847 3.847 4.006 -0.159 RESID 88 (E): H 9.115 9.115 8.165 0.950 RESID 89 (K): HA 3.968 3.968 4.027 -0.059 RESID 89 (K): H 8.809 8.809 8.555 0.254 RESID 90 (D): HA 4.019 4.019 4.429 -0.410 RESID 90 (D): H 6.540 6.540 8.422 -1.882 RESID 91 (R): HA 3.937 3.937 3.932 0.005 RESID 91 (R): H 7.653 7.653 7.822 -0.169 RESID 92 (N): HA 3.970 3.970 4.383 -0.413 RESID 92 (N): H 8.843 8.843 7.997 0.846 RESID 93 (D): HA 4.262 4.262 4.540 -0.278 RESID 93 (D): H 8.850 8.850 7.659 1.191 RESID 94 (L): HA 4.250 4.250 4.036 0.214 RESID 94 (L): H 8.711 8.711 8.166 0.545 RESID 95 (I): HA 3.653 3.653 3.449 0.204 RESID 95 (I): H 9.304 9.304 7.775 1.529 RESID 96 (T): HA 3.890 3.890 4.158 -0.268 RESID 96 (T): H 8.346 8.346 7.540 0.806 RESID 97 (Y): HA 4.129 4.129 4.085 0.044 RESID 97 (Y): H 8.017 8.017 7.671 0.346 RESID 98 (L): HA 3.360 3.360 3.638 -0.278 RESID 98 (L): H 9.407 9.407 7.753 1.654 RESID 99 (K): HA 3.492 3.492 3.429 0.063 RESID 99 (K): H 8.846 8.846 7.343 1.503 RESID 100 (K): HA 4.123 4.123 3.887 0.236 RESID 100 (K): H 6.661 6.661 7.148 -0.487 RESID 101 (A): HA 3.931 3.931 3.639 0.292 RESID 101 (A): H 8.465 8.465 7.098 1.367 RESID 102 (T): HA 3.967 3.967 4.292 -0.325 RESID 102 (T): H 7.385 7.385 7.215 0.170 N HA C CA CB H RESID -2 (K): ----- -0.388 ----- ----- ----- -1.948 RESID 2 (S): ----- 0.148 ----- ----- ----- 1.500 RESID 3 (A): ----- -0.301 ----- ----- ----- -1.278 RESID 4 (K): ----- 0.304 ----- ----- ----- 0.296 RESID 5 (K): ----- 0.107 ----- ----- ----- 0.366 RESID 6 (G): ----- ----- ----- ----- ----- 1.003 RESID 7 (A): ----- -0.334 ----- ----- ----- -0.192 RESID 8 (T): ----- -0.027 ----- ----- ----- -0.196 RESID 9 (L): ----- 0.102 ----- ----- ----- 0.585 RESID 10 (F): ----- 0.225 ----- ----- ----- 0.302 RESID 11 (K): ----- 0.029 ----- ----- ----- 0.209 RESID 12 (T): ----- -0.020 ----- ----- ----- 0.006 RESID 13 (R): ----- 0.846 ----- ----- ----- 1.044 RESID 14 (C): ----- 1.202 ----- ----- ----- -0.183 RESID 15 (L): ----- -0.338 ----- ----- ----- -0.123 RESID 16 (Q): ----- 0.039 ----- ----- ----- 0.737 RESID 17 (C): ----- -0.081 ----- ----- ----- -0.726 RESID 18 (H): ----- -0.890 ----- ----- ----- -1.790 RESID 19 (T): ----- 0.420 ----- ----- ----- -0.875 RESID 20 (V): ----- -0.353 ----- ----- ----- -1.037 RESID 21 (E): ----- -0.120 ----- ----- ----- 0.669 RESID 22 (K): ----- -0.441 ----- ----- ----- 0.546 RESID 23 (G): ----- ----- ----- ----- ----- 1.460 RESID 24 (G): ----- ----- ----- ----- ----- 0.042 RESID 25 (P): ----- -0.089 ----- ----- ----- ----- RESID 26 (H): ----- -0.392 ----- ----- ----- -0.192 RESID 27 (K): ----- -0.322 ----- ----- ----- -0.270 RESID 28 (V): ----- 0.037 ----- ----- ----- -1.199 RESID 29 (G): ----- ----- ----- ----- ----- 0.189 RESID 30 (P): ----- -0.535 ----- ----- ----- ----- RESID 31 (N): ----- -0.787 ----- ----- ----- 1.863 RESID 32 (L): ----- -0.084 ----- ----- ----- -0.572 RESID 33 (H): ----- -0.966 ----- ----- ----- -1.135 RESID 34 (G): ----- ----- ----- ----- ----- 0.430 RESID 35 (I): ----- 0.316 ----- ----- ----- -0.769 RESID 36 (F): ----- -0.337 ----- ----- ----- 0.287 RESID 37 (G): ----- ----- ----- ----- ----- 0.326 RESID 38 (R): ----- 0.161 ----- ----- ----- -0.352 RESID 39 (H): ----- 1.382 ----- ----- ----- -0.340 RESID 40 (S): ----- 0.708 ----- ----- ----- 0.834 RESID 41 (G): ----- ----- ----- ----- ----- -0.028 RESID 42 (Q): ----- 0.294 ----- ----- ----- 0.501 RESID 43 (A): ----- -0.258 ----- ----- ----- 0.634 RESID 44 (E): ----- 0.195 ----- ----- ----- -0.208 RESID 45 (G): ----- ----- ----- ----- ----- 0.654 RESID 46 (Y): ----- -0.090 ----- ----- ----- 0.085 RESID 47 (S): ----- -0.100 ----- ----- ----- -0.031 RESID 48 (Y): ----- 0.520 ----- ----- ----- -0.077 RESID 49 (T): ----- 0.225 ----- ----- ----- 2.095 RESID 50 (D): ----- -0.197 ----- ----- ----- -0.145 RESID 51 (A): ----- 0.026 ----- ----- ----- -0.354 RESID 52 (N): ----- -0.280 ----- ----- ----- 0.515 RESID 53 (I): ----- -0.382 ----- ----- ----- 0.310 RESID 54 (K): ----- -0.122 ----- ----- ----- 0.559 RESID 55 (K): ----- -0.316 ----- ----- ----- -0.216 RESID 56 (N): ----- 0.106 ----- ----- ----- -0.878 RESID 57 (V): ----- -0.466 ----- ----- ----- -0.349 RESID 58 (L): ----- -0.659 ----- ----- ----- 0.175 RESID 59 (W): ----- 0.541 ----- ----- ----- -0.364 RESID 60 (D): ----- -0.224 ----- ----- ----- 1.045 RESID 61 (E): ----- -0.523 ----- ----- ----- 1.438 RESID 62 (N): ----- 0.059 ----- ----- ----- -0.130 RESID 63 (N): ----- 0.004 ----- ----- ----- 1.230 RESID 64 (M): ----- ----- ----- ----- ----- 0.273 RESID 65 (S): ----- -0.294 ----- ----- ----- -0.146 RESID 66 (E): ----- -0.465 ----- ----- ----- 0.196 RESID 67 (Y): ----- -0.628 ----- ----- ----- 0.075 RESID 68 (L): ----- -0.201 ----- ----- ----- 0.251 RESID 69 (T): ----- -0.387 ----- ----- ----- -0.767 RESID 70 (N): ----- -0.684 ----- ----- ----- -1.989 RESID 71 (H): ----- -1.004 ----- ----- ----- 1.571 RESID 72 (A): ----- -0.326 ----- ----- ----- -0.810 RESID 73 (K): ----- 0.198 ----- ----- ----- -1.399 RESID 74 (Y): ----- -0.217 ----- ----- ----- -0.884 RESID 75 (I): ----- -0.213 ----- ----- ----- 0.908 RESID 77 (G): ----- ----- ----- ----- ----- 0.101 RESID 78 (T): ----- 0.421 ----- ----- ----- 0.347 RESID 79 (K): ----- -0.265 ----- ----- ----- 0.229 RESID 80 (M): ----- -1.576 ----- ----- ----- -1.700 RESID 81 (A): ----- -0.019 ----- ----- ----- -0.287 RESID 82 (F): ----- -0.074 ----- ----- ----- -1.538 RESID 84 (G): ----- ----- ----- ----- ----- 1.505 RESID 85 (L): ----- ----- ----- ----- ----- 0.492 RESID 86 (K): ----- -0.040 ----- ----- ----- 0.216 RESID 87 (K): ----- 0.519 ----- ----- ----- 0.989 RESID 88 (E): ----- -0.159 ----- ----- ----- 0.950 RESID 89 (K): ----- -0.059 ----- ----- ----- 0.254 RESID 90 (D): ----- -0.410 ----- ----- ----- -1.882 RESID 91 (R): ----- 0.005 ----- ----- ----- -0.169 RESID 92 (N): ----- -0.413 ----- ----- ----- 0.846 RESID 93 (D): ----- -0.278 ----- ----- ----- 1.191 RESID 94 (L): ----- 0.214 ----- ----- ----- 0.545 RESID 95 (I): ----- 0.204 ----- ----- ----- 1.529 RESID 96 (T): ----- -0.268 ----- ----- ----- 0.806 RESID 97 (Y): ----- 0.044 ----- ----- ----- 0.346 RESID 98 (L): ----- -0.278 ----- ----- ----- 1.654 RESID 99 (K): ----- 0.063 ----- ----- ----- 1.503 RESID 100 (K): ----- 0.236 ----- ----- ----- -0.487 RESID 101 (A): ----- 0.292 ----- ----- ----- 1.367 RESID 102 (T): ----- -0.325 ----- ----- ----- 0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.615 ppm Count: 105 Average Difference: 0.143 +/- 0.601 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: 0.888 ppm Count: 99 Average Difference: -0.127 +/- 0.884 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.693 -0.212 RESID -3 (F): H 8.881 8.881 8.421 0.460 RESID -2 (K): HA 3.873 3.873 4.217 -0.344 RESID -2 (K): H 6.768 6.768 8.585 -1.817 RESID 2 (S): HA 4.840 4.840 4.735 0.105 RESID 2 (S): H 9.588 9.588 8.311 1.277 RESID 3 (A): HA 4.033 4.033 4.298 -0.265 RESID 3 (A): H 7.706 7.706 8.979 -1.273 RESID 4 (K): HA 4.329 4.329 4.018 0.311 RESID 4 (K): H 8.465 8.465 8.567 -0.102 RESID 5 (K): HA 4.155 4.155 4.098 0.057 RESID 5 (K): H 7.893 7.893 7.543 0.350 RESID 6 (G): H 8.906 8.906 8.016 0.890 RESID 7 (A): HA 2.418 2.418 3.357 -0.939 RESID 7 (A): H 8.157 8.157 8.642 -0.485 RESID 8 (T): HA 3.940 3.940 4.017 -0.077 RESID 8 (T): H 7.325 7.325 7.931 -0.606 RESID 9 (L): HA 4.109 4.109 4.178 -0.069 RESID 9 (L): H 8.044 8.044 7.804 0.240 RESID 10 (F): HA 4.048 4.048 4.035 0.013 RESID 10 (F): H 8.956 8.956 8.722 0.234 RESID 11 (K): HA 4.018 4.018 4.085 -0.067 RESID 11 (K): H 8.433 8.433 8.415 0.018 RESID 12 (T): HA 4.305 4.305 4.271 0.034 RESID 12 (T): H 8.023 8.023 8.027 -0.004 RESID 13 (R): HA 5.317 5.317 4.582 0.735 RESID 13 (R): H 8.745 8.745 7.807 0.938 RESID 14 (C): HA 5.441 5.441 4.398 1.043 RESID 14 (C): H 8.022 8.022 8.442 -0.420 RESID 15 (L): HA 4.144 4.144 4.773 -0.629 RESID 15 (L): H 7.325 7.325 7.457 -0.132 RESID 16 (Q): HA 4.004 4.004 3.928 0.076 RESID 16 (Q): H 9.109 9.109 8.941 0.168 RESID 17 (C): HA 4.341 4.341 4.457 -0.116 RESID 17 (C): H 7.154 7.154 8.173 -1.019 RESID 18 (H): HA 3.530 3.530 5.057 -1.527 RESID 18 (H): H 6.626 6.626 8.517 -1.891 RESID 19 (T): HA 4.514 4.514 3.959 0.555 RESID 19 (T): H 7.223 7.223 8.527 -1.304 RESID 20 (V): HA 4.085 4.085 3.817 0.268 RESID 20 (V): H 8.015 8.015 8.114 -0.099 RESID 21 (E): HA 4.158 4.158 4.162 -0.004 RESID 21 (E): H 8.343 8.343 8.136 0.207 RESID 22 (K): HA 3.149 3.149 3.255 -0.106 RESID 22 (K): H 8.673 8.673 7.506 1.167 RESID 23 (G): H 9.308 9.308 8.314 0.994 RESID 24 (G): H 7.977 7.977 7.598 0.379 RESID 25 (P): HA 4.131 4.131 4.187 -0.056 RESID 26 (H): HA 4.261 4.261 4.668 -0.407 RESID 26 (H): H 8.337 8.337 8.446 -0.109 RESID 27 (K): HA 4.197 4.197 4.545 -0.348 RESID 27 (K): H 7.722 7.722 7.991 -0.269 RESID 28 (V): HA 3.969 3.969 3.904 0.065 RESID 28 (V): H 7.175 7.175 8.375 -1.200 RESID 29 (G): H 7.759 7.759 7.190 0.569 RESID 30 (P): HA 3.538 3.538 4.081 -0.543 RESID 31 (N): HA 3.932 3.932 4.499 -0.567 RESID 31 (N): H 10.796 10.796 9.144 1.652 RESID 32 (L): HA 3.935 3.935 3.911 0.024 RESID 32 (L): H 7.881 7.881 8.589 -0.708 RESID 33 (H): HA 3.866 3.866 4.559 -0.693 RESID 33 (H): H 7.395 7.395 8.389 -0.994 RESID 34 (G): H 9.005 9.005 8.265 0.740 RESID 35 (I): HA 3.968 3.968 3.827 0.141 RESID 35 (I): H 7.217 7.217 7.978 -0.761 RESID 36 (F): HA 4.306 4.306 4.515 -0.209 RESID 36 (F): H 7.890 7.890 7.574 0.316 RESID 37 (G): H 8.792 8.792 7.950 0.842 RESID 38 (R): HA 4.851 4.851 4.246 0.605 RESID 38 (R): H 7.974 7.974 8.474 -0.500 RESID 39 (H): HA 5.616 5.616 4.432 1.184 RESID 39 (H): H 7.894 7.894 7.728 0.166 RESID 40 (S): HA 5.060 5.060 4.365 0.695 RESID 40 (S): H 8.779 8.779 8.216 0.563 RESID 41 (G): H 8.279 8.279 8.464 -0.185 RESID 42 (Q): HA 4.659 4.659 4.357 0.302 RESID 42 (Q): H 8.725 8.725 8.148 0.577 RESID 43 (A): HA 4.141 4.141 4.404 -0.263 RESID 43 (A): H 8.725 8.725 8.067 0.658 RESID 44 (E): HA 4.281 4.281 4.109 0.172 RESID 44 (E): H 8.863 8.863 8.937 -0.074 RESID 45 (G): H 8.861 8.861 8.600 0.261 RESID 46 (Y): HA 4.031 4.031 4.419 -0.388 RESID 46 (Y): H 7.208 7.208 7.154 0.054 RESID 47 (S): HA 4.411 4.411 4.489 -0.078 RESID 47 (S): H 7.047 7.047 7.353 -0.306 RESID 48 (Y): HA 5.260 5.260 4.707 0.553 RESID 48 (Y): H 8.290 8.290 8.485 -0.195 RESID 49 (T): HA 4.521 4.521 4.265 0.256 RESID 49 (T): H 10.374 10.374 8.373 2.001 RESID 50 (D): HA 4.131 4.131 4.355 -0.224 RESID 50 (D): H 8.689 8.689 8.837 -0.148 RESID 51 (A): HA 3.902 3.902 3.943 -0.041 RESID 51 (A): H 7.709 7.709 8.041 -0.332 RESID 52 (N): HA 4.141 4.141 4.413 -0.272 RESID 52 (N): H 8.285 8.285 7.599 0.686 RESID 53 (I): HA 3.354 3.354 3.750 -0.396 RESID 53 (I): H 7.708 7.708 7.674 0.034 RESID 54 (K): HA 3.874 3.874 3.997 -0.123 RESID 54 (K): H 9.160 9.160 8.469 0.691 RESID 55 (K): HA 3.834 3.834 4.066 -0.232 RESID 55 (K): H 7.484 7.484 8.043 -0.559 RESID 56 (N): HA 4.297 4.297 4.407 -0.110 RESID 56 (N): H 7.052 7.052 7.735 -0.683 RESID 57 (V): HA 3.708 3.708 3.842 -0.134 RESID 57 (V): H 7.420 7.420 7.957 -0.537 RESID 58 (L): HA 3.841 3.841 4.152 -0.311 RESID 58 (L): H 8.346 8.346 7.591 0.755 RESID 59 (W): HA 5.061 5.061 4.490 0.571 RESID 59 (W): H 8.014 8.014 8.254 -0.240 RESID 60 (D): HA 4.982 4.982 5.074 -0.092 RESID 60 (D): H 9.639 9.639 8.516 1.123 RESID 61 (E): HA 3.665 3.665 3.993 -0.328 RESID 61 (E): H 10.320 10.320 8.891 1.429 RESID 62 (N): HA 4.621 4.621 4.613 0.008 RESID 62 (N): H 8.337 8.337 8.474 -0.137 RESID 63 (N): HA 4.569 4.569 4.519 0.050 RESID 63 (N): H 9.641 9.641 8.432 1.209 RESID 64 (M): H 9.001 9.001 8.277 0.724 RESID 65 (S): HA 3.915 3.915 4.104 -0.189 RESID 65 (S): H 7.867 7.867 7.822 0.045 RESID 66 (E): HA 3.840 3.840 4.251 -0.411 RESID 66 (E): H 7.837 7.837 7.676 0.161 RESID 67 (Y): HA 3.869 3.869 4.685 -0.816 RESID 67 (Y): H 8.463 8.463 8.323 0.140 RESID 68 (L): HA 3.377 3.377 3.541 -0.164 RESID 68 (L): H 8.164 8.164 7.849 0.315 RESID 69 (T): HA 3.811 3.811 4.122 -0.311 RESID 69 (T): H 7.428 7.428 7.807 -0.379 RESID 70 (N): HA 4.317 4.317 5.119 -0.802 RESID 70 (N): H 6.486 6.486 8.515 -2.029 RESID 71 (H): HA 4.215 4.215 5.135 -0.920 RESID 71 (H): H 9.673 9.673 8.228 1.445 RESID 72 (A): HA 3.898 3.898 4.269 -0.371 RESID 72 (A): H 7.763 7.763 8.338 -0.575 RESID 73 (K): HA 4.214 4.214 4.070 0.144 RESID 73 (K): H 7.163 7.163 8.547 -1.384 RESID 74 (Y): HA 4.093 4.093 4.287 -0.194 RESID 74 (Y): H 7.351 7.351 7.827 -0.476 RESID 75 (I): HA 4.103 4.103 4.285 -0.182 RESID 75 (I): H 8.335 8.335 7.280 1.055 RESID 77 (G): H 8.794 8.794 8.530 0.264 RESID 78 (T): HA 4.691 4.691 4.115 0.576 RESID 78 (T): H 8.171 8.171 7.596 0.575 RESID 79 (K): HA 4.293 4.293 4.523 -0.230 RESID 79 (K): H 8.790 8.790 8.452 0.338 RESID 80 (M): HA 3.102 3.102 4.775 -1.673 RESID 80 (M): H 7.058 7.058 8.935 -1.877 RESID 81 (A): HA 4.212 4.212 4.162 0.050 RESID 81 (A): H 8.152 8.152 8.795 -0.643 RESID 82 (F): HA 4.369 4.369 4.059 0.310 RESID 82 (F): H 6.361 6.361 8.010 -1.649 RESID 84 (G): H 8.982 8.982 8.049 0.933 RESID 85 (L): H 8.462 8.462 8.480 -0.018 RESID 86 (K): HA 3.968 3.968 4.050 -0.082 RESID 86 (K): H 8.707 8.707 8.568 0.139 RESID 87 (K): HA 4.791 4.791 4.412 0.379 RESID 87 (K): H 8.984 8.984 8.063 0.921 RESID 88 (E): HA 3.847 3.847 3.947 -0.100 RESID 88 (E): H 9.115 9.115 8.643 0.472 RESID 89 (K): HA 3.968 3.968 4.235 -0.267 RESID 89 (K): H 8.809 8.809 8.421 0.388 RESID 90 (D): HA 4.019 4.019 4.453 -0.434 RESID 90 (D): H 6.540 6.540 8.419 -1.879 RESID 91 (R): HA 3.937 3.937 3.996 -0.059 RESID 91 (R): H 7.653 7.653 8.024 -0.371 RESID 92 (N): HA 3.970 3.970 4.557 -0.587 RESID 92 (N): H 8.843 8.843 8.158 0.685 RESID 93 (D): HA 4.262 4.262 4.513 -0.251 RESID 93 (D): H 8.850 8.850 7.552 1.298 RESID 94 (L): HA 4.250 4.250 4.005 0.245 RESID 94 (L): H 8.711 8.711 7.473 1.238 RESID 95 (I): HA 3.653 3.653 3.447 0.206 RESID 95 (I): H 9.304 9.304 7.587 1.717 RESID 96 (T): HA 3.890 3.890 4.088 -0.198 RESID 96 (T): H 8.346 8.346 7.896 0.450 RESID 97 (Y): HA 4.129 4.129 4.063 0.066 RESID 97 (Y): H 8.017 8.017 8.066 -0.049 RESID 98 (L): HA 3.360 3.360 3.738 -0.378 RESID 98 (L): H 9.407 9.407 8.219 1.188 RESID 99 (K): HA 3.492 3.492 3.510 -0.018 RESID 99 (K): H 8.846 8.846 7.504 1.342 RESID 100 (K): HA 4.123 4.123 3.894 0.229 RESID 100 (K): H 6.661 6.661 7.193 -0.532 RESID 101 (A): HA 3.931 3.931 3.255 0.676 RESID 101 (A): H 8.465 8.465 7.180 1.285 RESID 102 (T): HA 3.967 3.967 4.248 -0.281 RESID 102 (T): H 7.385 7.385 7.256 0.129 N HA C CA CB H RESID -2 (K): ----- -0.344 ----- ----- ----- -1.817 RESID 2 (S): ----- 0.105 ----- ----- ----- 1.277 RESID 3 (A): ----- -0.265 ----- ----- ----- -1.273 RESID 4 (K): ----- 0.311 ----- ----- ----- -0.102 RESID 5 (K): ----- 0.057 ----- ----- ----- 0.350 RESID 6 (G): ----- ----- ----- ----- ----- 0.890 RESID 7 (A): ----- -0.939 ----- ----- ----- -0.485 RESID 8 (T): ----- -0.077 ----- ----- ----- -0.606 RESID 9 (L): ----- -0.069 ----- ----- ----- 0.240 RESID 10 (F): ----- 0.013 ----- ----- ----- 0.234 RESID 11 (K): ----- -0.067 ----- ----- ----- 0.018 RESID 12 (T): ----- 0.034 ----- ----- ----- -0.004 RESID 13 (R): ----- 0.735 ----- ----- ----- 0.938 RESID 14 (C): ----- 1.043 ----- ----- ----- -0.420 RESID 15 (L): ----- -0.629 ----- ----- ----- -0.132 RESID 16 (Q): ----- 0.076 ----- ----- ----- 0.168 RESID 17 (C): ----- -0.116 ----- ----- ----- -1.019 RESID 18 (H): ----- -1.527 ----- ----- ----- -1.891 RESID 19 (T): ----- 0.555 ----- ----- ----- -1.304 RESID 20 (V): ----- 0.268 ----- ----- ----- -0.099 RESID 21 (E): ----- -0.004 ----- ----- ----- 0.207 RESID 22 (K): ----- -0.106 ----- ----- ----- 1.167 RESID 23 (G): ----- ----- ----- ----- ----- 0.994 RESID 24 (G): ----- ----- ----- ----- ----- 0.379 RESID 25 (P): ----- -0.056 ----- ----- ----- ----- RESID 26 (H): ----- -0.407 ----- ----- ----- -0.109 RESID 27 (K): ----- -0.348 ----- ----- ----- -0.269 RESID 28 (V): ----- 0.065 ----- ----- ----- -1.200 RESID 29 (G): ----- ----- ----- ----- ----- 0.569 RESID 30 (P): ----- -0.543 ----- ----- ----- ----- RESID 31 (N): ----- -0.567 ----- ----- ----- 1.652 RESID 32 (L): ----- 0.024 ----- ----- ----- -0.708 RESID 33 (H): ----- -0.693 ----- ----- ----- -0.994 RESID 34 (G): ----- ----- ----- ----- ----- 0.740 RESID 35 (I): ----- 0.141 ----- ----- ----- -0.761 RESID 36 (F): ----- -0.209 ----- ----- ----- 0.316 RESID 37 (G): ----- ----- ----- ----- ----- 0.842 RESID 38 (R): ----- 0.605 ----- ----- ----- -0.500 RESID 39 (H): ----- 1.184 ----- ----- ----- 0.166 RESID 40 (S): ----- 0.695 ----- ----- ----- 0.563 RESID 41 (G): ----- ----- ----- ----- ----- -0.185 RESID 42 (Q): ----- 0.302 ----- ----- ----- 0.577 RESID 43 (A): ----- -0.263 ----- ----- ----- 0.658 RESID 44 (E): ----- 0.172 ----- ----- ----- -0.074 RESID 45 (G): ----- ----- ----- ----- ----- 0.261 RESID 46 (Y): ----- -0.388 ----- ----- ----- 0.054 RESID 47 (S): ----- -0.078 ----- ----- ----- -0.306 RESID 48 (Y): ----- 0.553 ----- ----- ----- -0.195 RESID 49 (T): ----- 0.256 ----- ----- ----- 2.001 RESID 50 (D): ----- -0.224 ----- ----- ----- -0.148 RESID 51 (A): ----- -0.041 ----- ----- ----- -0.332 RESID 52 (N): ----- -0.272 ----- ----- ----- 0.686 RESID 53 (I): ----- -0.396 ----- ----- ----- 0.034 RESID 54 (K): ----- -0.123 ----- ----- ----- 0.691 RESID 55 (K): ----- -0.232 ----- ----- ----- -0.559 RESID 56 (N): ----- -0.110 ----- ----- ----- -0.683 RESID 57 (V): ----- -0.134 ----- ----- ----- -0.537 RESID 58 (L): ----- -0.311 ----- ----- ----- 0.755 RESID 59 (W): ----- 0.571 ----- ----- ----- -0.240 RESID 60 (D): ----- -0.092 ----- ----- ----- 1.123 RESID 61 (E): ----- -0.328 ----- ----- ----- 1.429 RESID 62 (N): ----- 0.008 ----- ----- ----- -0.137 RESID 63 (N): ----- 0.050 ----- ----- ----- 1.209 RESID 64 (M): ----- ----- ----- ----- ----- 0.724 RESID 65 (S): ----- -0.189 ----- ----- ----- 0.045 RESID 66 (E): ----- -0.411 ----- ----- ----- 0.161 RESID 67 (Y): ----- -0.816 ----- ----- ----- 0.140 RESID 68 (L): ----- -0.164 ----- ----- ----- 0.315 RESID 69 (T): ----- -0.311 ----- ----- ----- -0.379 RESID 70 (N): ----- -0.802 ----- ----- ----- -2.029 RESID 71 (H): ----- -0.920 ----- ----- ----- 1.445 RESID 72 (A): ----- -0.371 ----- ----- ----- -0.575 RESID 73 (K): ----- 0.144 ----- ----- ----- -1.384 RESID 74 (Y): ----- -0.194 ----- ----- ----- -0.476 RESID 75 (I): ----- -0.182 ----- ----- ----- 1.055 RESID 77 (G): ----- ----- ----- ----- ----- 0.264 RESID 78 (T): ----- 0.576 ----- ----- ----- 0.575 RESID 79 (K): ----- -0.230 ----- ----- ----- 0.338 RESID 80 (M): ----- -1.673 ----- ----- ----- -1.877 RESID 81 (A): ----- 0.050 ----- ----- ----- -0.643 RESID 82 (F): ----- 0.310 ----- ----- ----- -1.649 RESID 84 (G): ----- ----- ----- ----- ----- 0.933 RESID 85 (L): ----- ----- ----- ----- ----- -0.018 RESID 86 (K): ----- -0.082 ----- ----- ----- 0.139 RESID 87 (K): ----- 0.379 ----- ----- ----- 0.921 RESID 88 (E): ----- -0.100 ----- ----- ----- 0.472 RESID 89 (K): ----- -0.267 ----- ----- ----- 0.388 RESID 90 (D): ----- -0.434 ----- ----- ----- -1.879 RESID 91 (R): ----- -0.059 ----- ----- ----- -0.371 RESID 92 (N): ----- -0.587 ----- ----- ----- 0.685 RESID 93 (D): ----- -0.251 ----- ----- ----- 1.298 RESID 94 (L): ----- 0.245 ----- ----- ----- 1.238 RESID 95 (I): ----- 0.206 ----- ----- ----- 1.717 RESID 96 (T): ----- -0.198 ----- ----- ----- 0.450 RESID 97 (Y): ----- 0.066 ----- ----- ----- -0.049 RESID 98 (L): ----- -0.378 ----- ----- ----- 1.188 RESID 99 (K): ----- -0.018 ----- ----- ----- 1.342 RESID 100 (K): ----- 0.229 ----- ----- ----- -0.532 RESID 101 (A): ----- 0.676 ----- ----- ----- 1.285 RESID 102 (T): ----- -0.281 ----- ----- ----- 0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.616 ppm Count: 105 Average Difference: 0.143 +/- 0.602 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: 0.871 ppm Count: 99 Average Difference: -0.100 +/- 0.870 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.664 -0.183 RESID -3 (F): H 8.881 8.881 7.701 1.180 RESID -2 (K): HA 3.873 3.873 4.140 -0.267 RESID -2 (K): H 6.768 6.768 8.241 -1.473 RESID 2 (S): HA 4.840 4.840 4.865 -0.025 RESID 2 (S): H 9.588 9.588 8.351 1.237 RESID 3 (A): HA 4.033 4.033 4.348 -0.315 RESID 3 (A): H 7.706 7.706 8.935 -1.229 RESID 4 (K): HA 4.329 4.329 4.059 0.270 RESID 4 (K): H 8.465 8.465 8.647 -0.182 RESID 5 (K): HA 4.155 4.155 4.057 0.098 RESID 5 (K): H 7.893 7.893 8.295 -0.402 RESID 6 (G): H 8.906 8.906 7.746 1.160 RESID 7 (A): HA 2.418 2.418 3.362 -0.944 RESID 7 (A): H 8.157 8.157 8.653 -0.496 RESID 8 (T): HA 3.940 3.940 3.931 0.009 RESID 8 (T): H 7.325 7.325 7.909 -0.584 RESID 9 (L): HA 4.109 4.109 4.143 -0.034 RESID 9 (L): H 8.044 8.044 7.461 0.583 RESID 10 (F): HA 4.048 4.048 4.073 -0.025 RESID 10 (F): H 8.956 8.956 8.828 0.128 RESID 11 (K): HA 4.018 4.018 4.019 -0.001 RESID 11 (K): H 8.433 8.433 8.695 -0.262 RESID 12 (T): HA 4.305 4.305 4.227 0.078 RESID 12 (T): H 8.023 8.023 8.185 -0.162 RESID 13 (R): HA 5.317 5.317 4.575 0.742 RESID 13 (R): H 8.745 8.745 7.508 1.237 RESID 14 (C): HA 5.441 5.441 4.202 1.239 RESID 14 (C): H 8.022 8.022 8.548 -0.526 RESID 15 (L): HA 4.144 4.144 4.195 -0.051 RESID 15 (L): H 7.325 7.325 7.779 -0.454 RESID 16 (Q): HA 4.004 4.004 4.010 -0.006 RESID 16 (Q): H 9.109 9.109 8.381 0.728 RESID 17 (C): HA 4.341 4.341 4.474 -0.133 RESID 17 (C): H 7.154 7.154 7.493 -0.339 RESID 18 (H): HA 3.530 3.530 4.407 -0.877 RESID 18 (H): H 6.626 6.626 8.258 -1.633 RESID 19 (T): HA 4.514 4.514 4.011 0.503 RESID 19 (T): H 7.223 7.223 8.199 -0.976 RESID 20 (V): HA 4.085 4.085 3.616 0.469 RESID 20 (V): H 8.015 8.015 7.680 0.335 RESID 21 (E): HA 4.158 4.158 4.296 -0.138 RESID 21 (E): H 8.343 8.343 8.400 -0.057 RESID 22 (K): HA 3.149 3.149 3.505 -0.356 RESID 22 (K): H 8.673 8.673 8.380 0.293 RESID 23 (G): H 9.308 9.308 8.750 0.558 RESID 24 (G): H 7.977 7.977 8.227 -0.250 RESID 25 (P): HA 4.131 4.131 4.180 -0.049 RESID 26 (H): HA 4.261 4.261 4.674 -0.413 RESID 26 (H): H 8.337 8.337 8.534 -0.197 RESID 27 (K): HA 4.197 4.197 4.532 -0.335 RESID 27 (K): H 7.722 7.722 7.843 -0.121 RESID 28 (V): HA 3.969 3.969 3.884 0.085 RESID 28 (V): H 7.175 7.175 8.409 -1.234 RESID 29 (G): H 7.759 7.759 7.534 0.225 RESID 30 (P): HA 3.538 3.538 3.961 -0.423 RESID 31 (N): HA 3.932 3.932 4.316 -0.384 RESID 31 (N): H 10.796 10.796 8.704 2.092 RESID 32 (L): HA 3.935 3.935 3.924 0.011 RESID 32 (L): H 7.881 7.881 8.444 -0.563 RESID 33 (H): HA 3.866 3.866 4.722 -0.856 RESID 33 (H): H 7.395 7.395 8.273 -0.878 RESID 34 (G): H 9.005 9.005 8.372 0.633 RESID 35 (I): HA 3.968 3.968 3.750 0.218 RESID 35 (I): H 7.217 7.217 7.983 -0.766 RESID 36 (F): HA 4.306 4.306 4.842 -0.536 RESID 36 (F): H 7.890 7.890 7.687 0.203 RESID 37 (G): H 8.792 8.792 7.818 0.974 RESID 38 (R): HA 4.851 4.851 4.078 0.773 RESID 38 (R): H 7.974 7.974 8.510 -0.536 RESID 39 (H): HA 5.616 5.616 4.709 0.907 RESID 39 (H): H 7.894 7.894 7.505 0.389 RESID 40 (S): HA 5.060 5.060 4.436 0.624 RESID 40 (S): H 8.779 8.779 8.443 0.336 RESID 41 (G): H 8.279 8.279 8.607 -0.328 RESID 42 (Q): HA 4.659 4.659 4.394 0.265 RESID 42 (Q): H 8.725 8.725 8.227 0.498 RESID 43 (A): HA 4.141 4.141 4.361 -0.220 RESID 43 (A): H 8.725 8.725 8.101 0.624 RESID 44 (E): HA 4.281 4.281 4.145 0.136 RESID 44 (E): H 8.863 8.863 9.113 -0.250 RESID 45 (G): H 8.861 8.861 8.187 0.674 RESID 46 (Y): HA 4.031 4.031 4.062 -0.031 RESID 46 (Y): H 7.208 7.208 6.479 0.729 RESID 47 (S): HA 4.411 4.411 4.439 -0.028 RESID 47 (S): H 7.047 7.047 7.091 -0.044 RESID 48 (Y): HA 5.260 5.260 4.783 0.477 RESID 48 (Y): H 8.290 8.290 8.440 -0.150 RESID 49 (T): HA 4.521 4.521 4.313 0.208 RESID 49 (T): H 10.374 10.374 8.189 2.185 RESID 50 (D): HA 4.131 4.131 4.335 -0.204 RESID 50 (D): H 8.689 8.689 8.845 -0.156 RESID 51 (A): HA 3.902 3.902 3.897 0.005 RESID 51 (A): H 7.709 7.709 8.037 -0.328 RESID 52 (N): HA 4.141 4.141 4.488 -0.347 RESID 52 (N): H 8.285 8.285 7.717 0.568 RESID 53 (I): HA 3.354 3.354 3.693 -0.339 RESID 53 (I): H 7.708 7.708 7.543 0.165 RESID 54 (K): HA 3.874 3.874 3.966 -0.092 RESID 54 (K): H 9.160 9.160 8.661 0.499 RESID 55 (K): HA 3.834 3.834 4.099 -0.265 RESID 55 (K): H 7.484 7.484 7.646 -0.162 RESID 56 (N): HA 4.297 4.297 4.168 0.129 RESID 56 (N): H 7.052 7.052 7.828 -0.776 RESID 57 (V): HA 3.708 3.708 4.299 -0.591 RESID 57 (V): H 7.420 7.420 7.826 -0.406 RESID 58 (L): HA 3.841 3.841 4.545 -0.704 RESID 58 (L): H 8.346 8.346 7.909 0.437 RESID 59 (W): HA 5.061 5.061 4.519 0.542 RESID 59 (W): H 8.014 8.014 8.434 -0.420 RESID 60 (D): HA 4.982 4.982 5.222 -0.240 RESID 60 (D): H 9.639 9.639 8.374 1.265 RESID 61 (E): HA 3.665 3.665 4.185 -0.520 RESID 61 (E): H 10.320 10.320 8.936 1.384 RESID 62 (N): HA 4.621 4.621 4.653 -0.032 RESID 62 (N): H 8.337 8.337 8.658 -0.321 RESID 63 (N): HA 4.569 4.569 4.526 0.043 RESID 63 (N): H 9.641 9.641 8.406 1.235 RESID 64 (M): H 9.001 9.001 8.603 0.398 RESID 65 (S): HA 3.915 3.915 4.195 -0.280 RESID 65 (S): H 7.867 7.867 7.879 -0.012 RESID 66 (E): HA 3.840 3.840 4.174 -0.334 RESID 66 (E): H 7.837 7.837 7.582 0.255 RESID 67 (Y): HA 3.869 3.869 4.580 -0.711 RESID 67 (Y): H 8.463 8.463 7.888 0.575 RESID 68 (L): HA 3.377 3.377 3.888 -0.511 RESID 68 (L): H 8.164 8.164 8.024 0.140 RESID 69 (T): HA 3.811 3.811 4.159 -0.348 RESID 69 (T): H 7.428 7.428 8.443 -1.015 RESID 70 (N): HA 4.317 4.317 4.925 -0.608 RESID 70 (N): H 6.486 6.486 8.402 -1.916 RESID 71 (H): HA 4.215 4.215 4.960 -0.745 RESID 71 (H): H 9.673 9.673 8.377 1.296 RESID 72 (A): HA 3.898 3.898 4.056 -0.158 RESID 72 (A): H 7.763 7.763 8.385 -0.622 RESID 73 (K): HA 4.214 4.214 4.047 0.167 RESID 73 (K): H 7.163 7.163 8.600 -1.437 RESID 74 (Y): HA 4.093 4.093 4.292 -0.199 RESID 74 (Y): H 7.351 7.351 7.862 -0.511 RESID 75 (I): HA 4.103 4.103 4.290 -0.187 RESID 75 (I): H 8.335 8.335 6.986 1.349 RESID 77 (G): H 8.794 8.794 8.634 0.160 RESID 78 (T): HA 4.691 4.691 4.198 0.493 RESID 78 (T): H 8.171 8.171 7.577 0.594 RESID 79 (K): HA 4.293 4.293 4.540 -0.247 RESID 79 (K): H 8.790 8.790 8.731 0.059 RESID 80 (M): HA 3.102 3.102 4.279 -1.177 RESID 80 (M): H 7.058 7.058 9.029 -1.971 RESID 81 (A): HA 4.212 4.212 4.070 0.142 RESID 81 (A): H 8.152 8.152 8.257 -0.105 RESID 82 (F): HA 4.369 4.369 4.147 0.222 RESID 82 (F): H 6.361 6.361 8.319 -1.958 RESID 84 (G): H 8.982 8.982 8.136 0.846 RESID 85 (L): H 8.462 8.462 7.978 0.484 RESID 86 (K): HA 3.968 3.968 4.139 -0.171 RESID 86 (K): H 8.707 8.707 8.536 0.171 RESID 87 (K): HA 4.791 4.791 4.104 0.687 RESID 87 (K): H 8.984 8.984 8.168 0.816 RESID 88 (E): HA 3.847 3.847 4.523 -0.676 RESID 88 (E): H 9.115 9.115 7.797 1.318 RESID 89 (K): HA 3.968 3.968 4.041 -0.073 RESID 89 (K): H 8.809 8.809 8.563 0.246 RESID 90 (D): HA 4.019 4.019 4.348 -0.329 RESID 90 (D): H 6.540 6.540 8.544 -2.004 RESID 91 (R): HA 3.937 3.937 3.974 -0.037 RESID 91 (R): H 7.653 7.653 7.907 -0.254 RESID 92 (N): HA 3.970 3.970 4.266 -0.296 RESID 92 (N): H 8.843 8.843 7.849 0.994 RESID 93 (D): HA 4.262 4.262 4.550 -0.288 RESID 93 (D): H 8.850 8.850 7.941 0.909 RESID 94 (L): HA 4.250 4.250 3.947 0.303 RESID 94 (L): H 8.711 8.711 7.557 1.154 RESID 95 (I): HA 3.653 3.653 3.461 0.192 RESID 95 (I): H 9.304 9.304 7.896 1.408 RESID 96 (T): HA 3.890 3.890 4.149 -0.259 RESID 96 (T): H 8.346 8.346 7.765 0.581 RESID 97 (Y): HA 4.129 4.129 4.074 0.055 RESID 97 (Y): H 8.017 8.017 7.724 0.293 RESID 98 (L): HA 3.360 3.360 3.709 -0.349 RESID 98 (L): H 9.407 9.407 7.879 1.528 RESID 99 (K): HA 3.492 3.492 3.415 0.077 RESID 99 (K): H 8.846 8.846 7.442 1.404 RESID 100 (K): HA 4.123 4.123 3.938 0.185 RESID 100 (K): H 6.661 6.661 7.160 -0.499 RESID 101 (A): HA 3.931 3.931 4.210 -0.279 RESID 101 (A): H 8.465 8.465 7.430 1.035 RESID 102 (T): HA 3.967 3.967 4.513 -0.546 RESID 102 (T): H 7.385 7.385 7.507 -0.122 N HA C CA CB H RESID -2 (K): ----- -0.267 ----- ----- ----- -1.473 RESID 2 (S): ----- -0.025 ----- ----- ----- 1.237 RESID 3 (A): ----- -0.315 ----- ----- ----- -1.229 RESID 4 (K): ----- 0.270 ----- ----- ----- -0.182 RESID 5 (K): ----- 0.098 ----- ----- ----- -0.402 RESID 6 (G): ----- ----- ----- ----- ----- 1.160 RESID 7 (A): ----- -0.944 ----- ----- ----- -0.496 RESID 8 (T): ----- 0.009 ----- ----- ----- -0.584 RESID 9 (L): ----- -0.034 ----- ----- ----- 0.583 RESID 10 (F): ----- -0.025 ----- ----- ----- 0.128 RESID 11 (K): ----- -0.001 ----- ----- ----- -0.262 RESID 12 (T): ----- 0.078 ----- ----- ----- -0.162 RESID 13 (R): ----- 0.742 ----- ----- ----- 1.237 RESID 14 (C): ----- 1.239 ----- ----- ----- -0.526 RESID 15 (L): ----- -0.051 ----- ----- ----- -0.454 RESID 16 (Q): ----- -0.006 ----- ----- ----- 0.728 RESID 17 (C): ----- -0.133 ----- ----- ----- -0.339 RESID 18 (H): ----- -0.877 ----- ----- ----- -1.633 RESID 19 (T): ----- 0.503 ----- ----- ----- -0.976 RESID 20 (V): ----- 0.469 ----- ----- ----- 0.335 RESID 21 (E): ----- -0.138 ----- ----- ----- -0.057 RESID 22 (K): ----- -0.356 ----- ----- ----- 0.293 RESID 23 (G): ----- ----- ----- ----- ----- 0.558 RESID 24 (G): ----- ----- ----- ----- ----- -0.250 RESID 25 (P): ----- -0.049 ----- ----- ----- ----- RESID 26 (H): ----- -0.413 ----- ----- ----- -0.197 RESID 27 (K): ----- -0.335 ----- ----- ----- -0.121 RESID 28 (V): ----- 0.085 ----- ----- ----- -1.234 RESID 29 (G): ----- ----- ----- ----- ----- 0.225 RESID 30 (P): ----- -0.423 ----- ----- ----- ----- RESID 31 (N): ----- -0.384 ----- ----- ----- 2.092 RESID 32 (L): ----- 0.011 ----- ----- ----- -0.563 RESID 33 (H): ----- -0.856 ----- ----- ----- -0.878 RESID 34 (G): ----- ----- ----- ----- ----- 0.633 RESID 35 (I): ----- 0.218 ----- ----- ----- -0.766 RESID 36 (F): ----- -0.536 ----- ----- ----- 0.203 RESID 37 (G): ----- ----- ----- ----- ----- 0.974 RESID 38 (R): ----- 0.773 ----- ----- ----- -0.536 RESID 39 (H): ----- 0.907 ----- ----- ----- 0.389 RESID 40 (S): ----- 0.624 ----- ----- ----- 0.336 RESID 41 (G): ----- ----- ----- ----- ----- -0.328 RESID 42 (Q): ----- 0.265 ----- ----- ----- 0.498 RESID 43 (A): ----- -0.220 ----- ----- ----- 0.624 RESID 44 (E): ----- 0.136 ----- ----- ----- -0.250 RESID 45 (G): ----- ----- ----- ----- ----- 0.674 RESID 46 (Y): ----- -0.031 ----- ----- ----- 0.729 RESID 47 (S): ----- -0.028 ----- ----- ----- -0.044 RESID 48 (Y): ----- 0.477 ----- ----- ----- -0.150 RESID 49 (T): ----- 0.208 ----- ----- ----- 2.185 RESID 50 (D): ----- -0.204 ----- ----- ----- -0.156 RESID 51 (A): ----- 0.005 ----- ----- ----- -0.328 RESID 52 (N): ----- -0.347 ----- ----- ----- 0.568 RESID 53 (I): ----- -0.339 ----- ----- ----- 0.165 RESID 54 (K): ----- -0.092 ----- ----- ----- 0.499 RESID 55 (K): ----- -0.265 ----- ----- ----- -0.162 RESID 56 (N): ----- 0.129 ----- ----- ----- -0.776 RESID 57 (V): ----- -0.591 ----- ----- ----- -0.406 RESID 58 (L): ----- -0.704 ----- ----- ----- 0.437 RESID 59 (W): ----- 0.542 ----- ----- ----- -0.420 RESID 60 (D): ----- -0.240 ----- ----- ----- 1.265 RESID 61 (E): ----- -0.520 ----- ----- ----- 1.384 RESID 62 (N): ----- -0.032 ----- ----- ----- -0.321 RESID 63 (N): ----- 0.043 ----- ----- ----- 1.235 RESID 64 (M): ----- ----- ----- ----- ----- 0.398 RESID 65 (S): ----- -0.280 ----- ----- ----- -0.012 RESID 66 (E): ----- -0.334 ----- ----- ----- 0.255 RESID 67 (Y): ----- -0.711 ----- ----- ----- 0.575 RESID 68 (L): ----- -0.511 ----- ----- ----- 0.140 RESID 69 (T): ----- -0.348 ----- ----- ----- -1.015 RESID 70 (N): ----- -0.608 ----- ----- ----- -1.916 RESID 71 (H): ----- -0.745 ----- ----- ----- 1.296 RESID 72 (A): ----- -0.158 ----- ----- ----- -0.622 RESID 73 (K): ----- 0.167 ----- ----- ----- -1.437 RESID 74 (Y): ----- -0.199 ----- ----- ----- -0.511 RESID 75 (I): ----- -0.187 ----- ----- ----- 1.349 RESID 77 (G): ----- ----- ----- ----- ----- 0.160 RESID 78 (T): ----- 0.493 ----- ----- ----- 0.594 RESID 79 (K): ----- -0.247 ----- ----- ----- 0.059 RESID 80 (M): ----- -1.177 ----- ----- ----- -1.971 RESID 81 (A): ----- 0.142 ----- ----- ----- -0.105 RESID 82 (F): ----- 0.222 ----- ----- ----- -1.958 RESID 84 (G): ----- ----- ----- ----- ----- 0.846 RESID 85 (L): ----- ----- ----- ----- ----- 0.484 RESID 86 (K): ----- -0.171 ----- ----- ----- 0.171 RESID 87 (K): ----- 0.687 ----- ----- ----- 0.816 RESID 88 (E): ----- -0.676 ----- ----- ----- 1.318 RESID 89 (K): ----- -0.073 ----- ----- ----- 0.246 RESID 90 (D): ----- -0.329 ----- ----- ----- -2.004 RESID 91 (R): ----- -0.037 ----- ----- ----- -0.254 RESID 92 (N): ----- -0.296 ----- ----- ----- 0.994 RESID 93 (D): ----- -0.288 ----- ----- ----- 0.909 RESID 94 (L): ----- 0.303 ----- ----- ----- 1.154 RESID 95 (I): ----- 0.192 ----- ----- ----- 1.408 RESID 96 (T): ----- -0.259 ----- ----- ----- 0.581 RESID 97 (Y): ----- 0.055 ----- ----- ----- 0.293 RESID 98 (L): ----- -0.349 ----- ----- ----- 1.528 RESID 99 (K): ----- 0.077 ----- ----- ----- 1.404 RESID 100 (K): ----- 0.185 ----- ----- ----- -0.499 RESID 101 (A): ----- -0.279 ----- ----- ----- 1.035 RESID 102 (T): ----- -0.546 ----- ----- ----- -0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.596 ppm Count: 105 Average Difference: 0.135 +/- 0.583 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: 0.885 ppm Count: 99 Average Difference: -0.116 +/- 0.882 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.803 -0.322 RESID -3 (F): H 8.881 8.881 8.602 0.279 RESID -2 (K): HA 3.873 3.873 4.112 -0.239 RESID -2 (K): H 6.768 6.768 8.503 -1.735 RESID 2 (S): HA 4.840 4.840 4.828 0.012 RESID 2 (S): H 9.588 9.588 8.475 1.113 RESID 3 (A): HA 4.033 4.033 4.382 -0.349 RESID 3 (A): H 7.706 7.706 9.030 -1.324 RESID 4 (K): HA 4.329 4.329 4.012 0.317 RESID 4 (K): H 8.465 8.465 8.130 0.335 RESID 5 (K): HA 4.155 4.155 4.026 0.129 RESID 5 (K): H 7.893 7.893 7.564 0.329 RESID 6 (G): H 8.906 8.906 7.854 1.052 RESID 7 (A): HA 2.418 2.418 2.936 -0.518 RESID 7 (A): H 8.157 8.157 8.741 -0.584 RESID 8 (T): HA 3.940 3.940 4.079 -0.139 RESID 8 (T): H 7.325 7.325 7.613 -0.288 RESID 9 (L): HA 4.109 4.109 4.119 -0.010 RESID 9 (L): H 8.044 8.044 7.338 0.706 RESID 10 (F): HA 4.048 4.048 4.152 -0.104 RESID 10 (F): H 8.956 8.956 8.810 0.146 RESID 11 (K): HA 4.018 4.018 4.116 -0.098 RESID 11 (K): H 8.433 8.433 8.428 0.005 RESID 12 (T): HA 4.305 4.305 4.289 0.016 RESID 12 (T): H 8.023 8.023 7.984 0.039 RESID 13 (R): HA 5.317 5.317 4.607 0.710 RESID 13 (R): H 8.745 8.745 7.571 1.174 RESID 14 (C): HA 5.441 5.441 4.376 1.065 RESID 14 (C): H 8.022 8.022 8.603 -0.581 RESID 15 (L): HA 4.144 4.144 4.312 -0.168 RESID 15 (L): H 7.325 7.325 7.639 -0.314 RESID 16 (Q): HA 4.004 4.004 4.152 -0.148 RESID 16 (Q): H 9.109 9.109 8.249 0.860 RESID 17 (C): HA 4.341 4.341 4.509 -0.168 RESID 17 (C): H 7.154 7.154 7.573 -0.419 RESID 18 (H): HA 3.530 3.530 4.895 -1.365 RESID 18 (H): H 6.626 6.626 8.193 -1.567 RESID 19 (T): HA 4.514 4.514 4.506 0.008 RESID 19 (T): H 7.223 7.223 8.664 -1.441 RESID 20 (V): HA 4.085 4.085 4.444 -0.359 RESID 20 (V): H 8.015 8.015 8.663 -0.648 RESID 21 (E): HA 4.158 4.158 4.262 -0.104 RESID 21 (E): H 8.343 8.343 8.386 -0.043 RESID 22 (K): HA 3.149 3.149 3.490 -0.341 RESID 22 (K): H 8.673 8.673 7.945 0.728 RESID 23 (G): H 9.308 9.308 8.185 1.123 RESID 24 (G): H 7.977 7.977 7.825 0.152 RESID 25 (P): HA 4.131 4.131 4.128 0.003 RESID 26 (H): HA 4.261 4.261 4.654 -0.393 RESID 26 (H): H 8.337 8.337 8.406 -0.069 RESID 27 (K): HA 4.197 4.197 4.061 0.136 RESID 27 (K): H 7.722 7.722 8.603 -0.881 RESID 28 (V): HA 3.969 3.969 4.132 -0.163 RESID 28 (V): H 7.175 7.175 7.287 -0.112 RESID 29 (G): H 7.759 7.759 7.727 0.032 RESID 30 (P): HA 3.538 3.538 4.010 -0.472 RESID 31 (N): HA 3.932 3.932 4.823 -0.891 RESID 31 (N): H 10.796 10.796 8.449 2.347 RESID 32 (L): HA 3.935 3.935 3.989 -0.054 RESID 32 (L): H 7.881 7.881 9.084 -1.203 RESID 33 (H): HA 3.866 3.866 4.506 -0.640 RESID 33 (H): H 7.395 7.395 8.286 -0.891 RESID 34 (G): H 9.005 9.005 8.100 0.905 RESID 35 (I): HA 3.968 3.968 3.571 0.397 RESID 35 (I): H 7.217 7.217 7.049 0.168 RESID 36 (F): HA 4.306 4.306 4.616 -0.310 RESID 36 (F): H 7.890 7.890 7.370 0.520 RESID 37 (G): H 8.792 8.792 8.238 0.554 RESID 38 (R): HA 4.851 4.851 4.370 0.481 RESID 38 (R): H 7.974 7.974 8.506 -0.532 RESID 39 (H): HA 5.616 5.616 4.705 0.911 RESID 39 (H): H 7.894 7.894 7.621 0.273 RESID 40 (S): HA 5.060 5.060 4.304 0.756 RESID 40 (S): H 8.779 8.779 8.556 0.223 RESID 41 (G): H 8.279 8.279 8.693 -0.414 RESID 42 (Q): HA 4.659 4.659 4.048 0.611 RESID 42 (Q): H 8.725 8.725 8.706 0.019 RESID 43 (A): HA 4.141 4.141 4.461 -0.320 RESID 43 (A): H 8.725 8.725 8.346 0.379 RESID 44 (E): HA 4.281 4.281 4.120 0.161 RESID 44 (E): H 8.863 8.863 8.715 0.148 RESID 45 (G): H 8.861 8.861 8.223 0.638 RESID 46 (Y): HA 4.031 4.031 4.021 0.010 RESID 46 (Y): H 7.208 7.208 6.805 0.403 RESID 47 (S): HA 4.411 4.411 4.355 0.056 RESID 47 (S): H 7.047 7.047 7.087 -0.040 RESID 48 (Y): HA 5.260 5.260 4.783 0.477 RESID 48 (Y): H 8.290 8.290 8.397 -0.107 RESID 49 (T): HA 4.521 4.521 4.322 0.199 RESID 49 (T): H 10.374 10.374 8.216 2.158 RESID 50 (D): HA 4.131 4.131 4.366 -0.235 RESID 50 (D): H 8.689 8.689 8.838 -0.149 RESID 51 (A): HA 3.902 3.902 3.933 -0.031 RESID 51 (A): H 7.709 7.709 8.186 -0.477 RESID 52 (N): HA 4.141 4.141 4.417 -0.276 RESID 52 (N): H 8.285 8.285 7.679 0.606 RESID 53 (I): HA 3.354 3.354 3.686 -0.332 RESID 53 (I): H 7.708 7.708 7.686 0.022 RESID 54 (K): HA 3.874 3.874 3.976 -0.102 RESID 54 (K): H 9.160 9.160 8.564 0.596 RESID 55 (K): HA 3.834 3.834 4.087 -0.253 RESID 55 (K): H 7.484 7.484 7.678 -0.194 RESID 56 (N): HA 4.297 4.297 4.181 0.116 RESID 56 (N): H 7.052 7.052 7.927 -0.875 RESID 57 (V): HA 3.708 3.708 4.217 -0.509 RESID 57 (V): H 7.420 7.420 8.307 -0.887 RESID 58 (L): HA 3.841 3.841 4.482 -0.641 RESID 58 (L): H 8.346 8.346 8.030 0.316 RESID 59 (W): HA 5.061 5.061 4.563 0.498 RESID 59 (W): H 8.014 8.014 8.365 -0.351 RESID 60 (D): HA 4.982 4.982 5.010 -0.028 RESID 60 (D): H 9.639 9.639 8.324 1.315 RESID 61 (E): HA 3.665 3.665 3.965 -0.300 RESID 61 (E): H 10.320 10.320 8.862 1.458 RESID 62 (N): HA 4.621 4.621 4.616 0.005 RESID 62 (N): H 8.337 8.337 8.458 -0.121 RESID 63 (N): HA 4.569 4.569 4.510 0.059 RESID 63 (N): H 9.641 9.641 9.538 0.103 RESID 64 (M): H 9.001 9.001 8.548 0.453 RESID 65 (S): HA 3.915 3.915 4.110 -0.195 RESID 65 (S): H 7.867 7.867 7.868 -0.001 RESID 66 (E): HA 3.840 3.840 4.334 -0.494 RESID 66 (E): H 7.837 7.837 7.583 0.254 RESID 67 (Y): HA 3.869 3.869 4.634 -0.765 RESID 67 (Y): H 8.463 8.463 8.532 -0.069 RESID 68 (L): HA 3.377 3.377 3.581 -0.204 RESID 68 (L): H 8.164 8.164 7.787 0.377 RESID 69 (T): HA 3.811 3.811 4.111 -0.300 RESID 69 (T): H 7.428 7.428 7.808 -0.380 RESID 70 (N): HA 4.317 4.317 5.055 -0.738 RESID 70 (N): H 6.486 6.486 8.461 -1.975 RESID 71 (H): HA 4.215 4.215 5.131 -0.916 RESID 71 (H): H 9.673 9.673 8.318 1.355 RESID 72 (A): HA 3.898 3.898 4.231 -0.333 RESID 72 (A): H 7.763 7.763 8.333 -0.570 RESID 73 (K): HA 4.214 4.214 4.074 0.140 RESID 73 (K): H 7.163 7.163 8.503 -1.340 RESID 74 (Y): HA 4.093 4.093 4.288 -0.195 RESID 74 (Y): H 7.351 7.351 7.879 -0.528 RESID 75 (I): HA 4.103 4.103 4.302 -0.199 RESID 75 (I): H 8.335 8.335 7.253 1.082 RESID 77 (G): H 8.794 8.794 8.700 0.094 RESID 78 (T): HA 4.691 4.691 4.188 0.503 RESID 78 (T): H 8.171 8.171 7.579 0.592 RESID 79 (K): HA 4.293 4.293 4.632 -0.339 RESID 79 (K): H 8.790 8.790 8.416 0.374 RESID 80 (M): HA 3.102 3.102 4.778 -1.676 RESID 80 (M): H 7.058 7.058 8.851 -1.793 RESID 81 (A): HA 4.212 4.212 4.246 -0.034 RESID 81 (A): H 8.152 8.152 8.718 -0.566 RESID 82 (F): HA 4.369 4.369 4.105 0.264 RESID 82 (F): H 6.361 6.361 8.044 -1.683 RESID 84 (G): H 8.982 8.982 8.259 0.723 RESID 85 (L): H 8.462 8.462 8.216 0.246 RESID 86 (K): HA 3.968 3.968 4.101 -0.133 RESID 86 (K): H 8.707 8.707 8.573 0.134 RESID 87 (K): HA 4.791 4.791 4.534 0.257 RESID 87 (K): H 8.984 8.984 7.815 1.169 RESID 88 (E): HA 3.847 3.847 3.942 -0.095 RESID 88 (E): H 9.115 9.115 8.847 0.268 RESID 89 (K): HA 3.968 3.968 4.043 -0.075 RESID 89 (K): H 8.809 8.809 8.466 0.343 RESID 90 (D): HA 4.019 4.019 4.433 -0.414 RESID 90 (D): H 6.540 6.540 7.795 -1.255 RESID 91 (R): HA 3.937 3.937 3.979 -0.042 RESID 91 (R): H 7.653 7.653 7.632 0.021 RESID 92 (N): HA 3.970 3.970 4.556 -0.586 RESID 92 (N): H 8.843 8.843 7.996 0.847 RESID 93 (D): HA 4.262 4.262 4.550 -0.288 RESID 93 (D): H 8.850 8.850 7.576 1.274 RESID 94 (L): HA 4.250 4.250 4.004 0.246 RESID 94 (L): H 8.711 8.711 7.448 1.263 RESID 95 (I): HA 3.653 3.653 3.431 0.222 RESID 95 (I): H 9.304 9.304 7.481 1.823 RESID 96 (T): HA 3.890 3.890 4.180 -0.290 RESID 96 (T): H 8.346 8.346 7.715 0.631 RESID 97 (Y): HA 4.129 4.129 4.096 0.033 RESID 97 (Y): H 8.017 8.017 7.609 0.408 RESID 98 (L): HA 3.360 3.360 3.643 -0.283 RESID 98 (L): H 9.407 9.407 8.039 1.368 RESID 99 (K): HA 3.492 3.492 3.467 0.025 RESID 99 (K): H 8.846 8.846 7.491 1.355 RESID 100 (K): HA 4.123 4.123 3.874 0.249 RESID 100 (K): H 6.661 6.661 7.192 -0.531 RESID 101 (A): HA 3.931 3.931 3.984 -0.053 RESID 101 (A): H 8.465 8.465 7.057 1.408 RESID 102 (T): HA 3.967 3.967 4.144 -0.177 RESID 102 (T): H 7.385 7.385 7.147 0.238 N HA C CA CB H RESID -2 (K): ----- -0.239 ----- ----- ----- -1.735 RESID 2 (S): ----- 0.012 ----- ----- ----- 1.113 RESID 3 (A): ----- -0.349 ----- ----- ----- -1.324 RESID 4 (K): ----- 0.317 ----- ----- ----- 0.335 RESID 5 (K): ----- 0.129 ----- ----- ----- 0.329 RESID 6 (G): ----- ----- ----- ----- ----- 1.052 RESID 7 (A): ----- -0.518 ----- ----- ----- -0.584 RESID 8 (T): ----- -0.139 ----- ----- ----- -0.288 RESID 9 (L): ----- -0.010 ----- ----- ----- 0.706 RESID 10 (F): ----- -0.104 ----- ----- ----- 0.146 RESID 11 (K): ----- -0.098 ----- ----- ----- 0.005 RESID 12 (T): ----- 0.016 ----- ----- ----- 0.039 RESID 13 (R): ----- 0.710 ----- ----- ----- 1.174 RESID 14 (C): ----- 1.065 ----- ----- ----- -0.581 RESID 15 (L): ----- -0.168 ----- ----- ----- -0.314 RESID 16 (Q): ----- -0.148 ----- ----- ----- 0.860 RESID 17 (C): ----- -0.168 ----- ----- ----- -0.419 RESID 18 (H): ----- -1.365 ----- ----- ----- -1.567 RESID 19 (T): ----- 0.008 ----- ----- ----- -1.441 RESID 20 (V): ----- -0.359 ----- ----- ----- -0.648 RESID 21 (E): ----- -0.104 ----- ----- ----- -0.043 RESID 22 (K): ----- -0.341 ----- ----- ----- 0.728 RESID 23 (G): ----- ----- ----- ----- ----- 1.123 RESID 24 (G): ----- ----- ----- ----- ----- 0.152 RESID 25 (P): ----- 0.003 ----- ----- ----- ----- RESID 26 (H): ----- -0.393 ----- ----- ----- -0.069 RESID 27 (K): ----- 0.136 ----- ----- ----- -0.881 RESID 28 (V): ----- -0.163 ----- ----- ----- -0.112 RESID 29 (G): ----- ----- ----- ----- ----- 0.032 RESID 30 (P): ----- -0.472 ----- ----- ----- ----- RESID 31 (N): ----- -0.891 ----- ----- ----- 2.347 RESID 32 (L): ----- -0.054 ----- ----- ----- -1.203 RESID 33 (H): ----- -0.640 ----- ----- ----- -0.891 RESID 34 (G): ----- ----- ----- ----- ----- 0.905 RESID 35 (I): ----- 0.397 ----- ----- ----- 0.168 RESID 36 (F): ----- -0.310 ----- ----- ----- 0.520 RESID 37 (G): ----- ----- ----- ----- ----- 0.554 RESID 38 (R): ----- 0.481 ----- ----- ----- -0.532 RESID 39 (H): ----- 0.911 ----- ----- ----- 0.273 RESID 40 (S): ----- 0.756 ----- ----- ----- 0.223 RESID 41 (G): ----- ----- ----- ----- ----- -0.414 RESID 42 (Q): ----- 0.611 ----- ----- ----- 0.019 RESID 43 (A): ----- -0.320 ----- ----- ----- 0.379 RESID 44 (E): ----- 0.161 ----- ----- ----- 0.148 RESID 45 (G): ----- ----- ----- ----- ----- 0.638 RESID 46 (Y): ----- 0.010 ----- ----- ----- 0.403 RESID 47 (S): ----- 0.056 ----- ----- ----- -0.040 RESID 48 (Y): ----- 0.477 ----- ----- ----- -0.107 RESID 49 (T): ----- 0.199 ----- ----- ----- 2.158 RESID 50 (D): ----- -0.235 ----- ----- ----- -0.149 RESID 51 (A): ----- -0.031 ----- ----- ----- -0.477 RESID 52 (N): ----- -0.276 ----- ----- ----- 0.606 RESID 53 (I): ----- -0.332 ----- ----- ----- 0.022 RESID 54 (K): ----- -0.102 ----- ----- ----- 0.596 RESID 55 (K): ----- -0.253 ----- ----- ----- -0.194 RESID 56 (N): ----- 0.116 ----- ----- ----- -0.875 RESID 57 (V): ----- -0.509 ----- ----- ----- -0.887 RESID 58 (L): ----- -0.641 ----- ----- ----- 0.316 RESID 59 (W): ----- 0.498 ----- ----- ----- -0.351 RESID 60 (D): ----- -0.028 ----- ----- ----- 1.315 RESID 61 (E): ----- -0.300 ----- ----- ----- 1.458 RESID 62 (N): ----- 0.005 ----- ----- ----- -0.121 RESID 63 (N): ----- 0.059 ----- ----- ----- 0.103 RESID 64 (M): ----- ----- ----- ----- ----- 0.453 RESID 65 (S): ----- -0.195 ----- ----- ----- -0.001 RESID 66 (E): ----- -0.494 ----- ----- ----- 0.254 RESID 67 (Y): ----- -0.765 ----- ----- ----- -0.069 RESID 68 (L): ----- -0.204 ----- ----- ----- 0.377 RESID 69 (T): ----- -0.300 ----- ----- ----- -0.380 RESID 70 (N): ----- -0.738 ----- ----- ----- -1.975 RESID 71 (H): ----- -0.916 ----- ----- ----- 1.355 RESID 72 (A): ----- -0.333 ----- ----- ----- -0.570 RESID 73 (K): ----- 0.140 ----- ----- ----- -1.340 RESID 74 (Y): ----- -0.195 ----- ----- ----- -0.528 RESID 75 (I): ----- -0.199 ----- ----- ----- 1.082 RESID 77 (G): ----- ----- ----- ----- ----- 0.094 RESID 78 (T): ----- 0.503 ----- ----- ----- 0.592 RESID 79 (K): ----- -0.339 ----- ----- ----- 0.374 RESID 80 (M): ----- -1.676 ----- ----- ----- -1.793 RESID 81 (A): ----- -0.034 ----- ----- ----- -0.566 RESID 82 (F): ----- 0.264 ----- ----- ----- -1.683 RESID 84 (G): ----- ----- ----- ----- ----- 0.723 RESID 85 (L): ----- ----- ----- ----- ----- 0.246 RESID 86 (K): ----- -0.133 ----- ----- ----- 0.134 RESID 87 (K): ----- 0.257 ----- ----- ----- 1.169 RESID 88 (E): ----- -0.095 ----- ----- ----- 0.268 RESID 89 (K): ----- -0.075 ----- ----- ----- 0.343 RESID 90 (D): ----- -0.414 ----- ----- ----- -1.255 RESID 91 (R): ----- -0.042 ----- ----- ----- 0.021 RESID 92 (N): ----- -0.586 ----- ----- ----- 0.847 RESID 93 (D): ----- -0.288 ----- ----- ----- 1.274 RESID 94 (L): ----- 0.246 ----- ----- ----- 1.263 RESID 95 (I): ----- 0.222 ----- ----- ----- 1.823 RESID 96 (T): ----- -0.290 ----- ----- ----- 0.631 RESID 97 (Y): ----- 0.033 ----- ----- ----- 0.408 RESID 98 (L): ----- -0.283 ----- ----- ----- 1.368 RESID 99 (K): ----- 0.025 ----- ----- ----- 1.355 RESID 100 (K): ----- 0.249 ----- ----- ----- -0.531 RESID 101 (A): ----- -0.053 ----- ----- ----- 1.408 RESID 102 (T): ----- -0.177 ----- ----- ----- 0.238 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.572 ppm Count: 105 Average Difference: 0.138 +/- 0.558 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: 0.869 ppm Count: 99 Average Difference: -0.125 +/- 0.864 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.750 -0.269 RESID -3 (F): H 8.881 8.881 8.554 0.327 RESID -2 (K): HA 3.873 3.873 4.188 -0.315 RESID -2 (K): H 6.768 6.768 8.586 -1.818 RESID 2 (S): HA 4.840 4.840 4.804 0.036 RESID 2 (S): H 9.588 9.588 8.482 1.106 RESID 3 (A): HA 4.033 4.033 4.358 -0.325 RESID 3 (A): H 7.706 7.706 8.995 -1.289 RESID 4 (K): HA 4.329 4.329 4.089 0.240 RESID 4 (K): H 8.465 8.465 8.626 -0.161 RESID 5 (K): HA 4.155 4.155 4.070 0.085 RESID 5 (K): H 7.893 7.893 8.285 -0.392 RESID 6 (G): H 8.906 8.906 7.905 1.001 RESID 7 (A): HA 2.418 2.418 3.127 -0.709 RESID 7 (A): H 8.157 8.157 8.583 -0.426 RESID 8 (T): HA 3.940 3.940 3.976 -0.036 RESID 8 (T): H 7.325 7.325 7.698 -0.373 RESID 9 (L): HA 4.109 4.109 4.031 0.078 RESID 9 (L): H 8.044 8.044 7.479 0.565 RESID 10 (F): HA 4.048 4.048 3.837 0.211 RESID 10 (F): H 8.956 8.956 8.762 0.194 RESID 11 (K): HA 4.018 4.018 4.031 -0.013 RESID 11 (K): H 8.433 8.433 8.294 0.139 RESID 12 (T): HA 4.305 4.305 4.370 -0.065 RESID 12 (T): H 8.023 8.023 7.855 0.168 RESID 13 (R): HA 5.317 5.317 4.534 0.783 RESID 13 (R): H 8.745 8.745 7.844 0.901 RESID 14 (C): HA 5.441 5.441 4.363 1.078 RESID 14 (C): H 8.022 8.022 8.058 -0.036 RESID 15 (L): HA 4.144 4.144 4.489 -0.345 RESID 15 (L): H 7.325 7.325 7.579 -0.254 RESID 16 (Q): HA 4.004 4.004 3.992 0.012 RESID 16 (Q): H 9.109 9.109 8.175 0.934 RESID 17 (C): HA 4.341 4.341 4.388 -0.047 RESID 17 (C): H 7.154 7.154 7.785 -0.631 RESID 18 (H): HA 3.530 3.530 4.516 -0.986 RESID 18 (H): H 6.626 6.626 8.509 -1.883 RESID 19 (T): HA 4.514 4.514 4.098 0.416 RESID 19 (T): H 7.223 7.223 8.153 -0.930 RESID 20 (V): HA 4.085 4.085 3.949 0.136 RESID 20 (V): H 8.015 8.015 8.748 -0.733 RESID 21 (E): HA 4.158 4.158 3.965 0.193 RESID 21 (E): H 8.343 8.343 8.584 -0.241 RESID 22 (K): HA 3.149 3.149 3.670 -0.521 RESID 22 (K): H 8.673 8.673 7.893 0.780 RESID 23 (G): H 9.308 9.308 8.164 1.144 RESID 24 (G): H 7.977 7.977 7.898 0.079 RESID 25 (P): HA 4.131 4.131 4.255 -0.124 RESID 26 (H): HA 4.261 4.261 4.697 -0.436 RESID 26 (H): H 8.337 8.337 8.549 -0.212 RESID 27 (K): HA 4.197 4.197 4.564 -0.367 RESID 27 (K): H 7.722 7.722 7.922 -0.200 RESID 28 (V): HA 3.969 3.969 3.935 0.034 RESID 28 (V): H 7.175 7.175 8.463 -1.288 RESID 29 (G): H 7.759 7.759 7.515 0.244 RESID 30 (P): HA 3.538 3.538 4.197 -0.659 RESID 31 (N): HA 3.932 3.932 4.687 -0.755 RESID 31 (N): H 10.796 10.796 9.057 1.739 RESID 32 (L): HA 3.935 3.935 3.989 -0.054 RESID 32 (L): H 7.881 7.881 8.389 -0.508 RESID 33 (H): HA 3.866 3.866 4.757 -0.891 RESID 33 (H): H 7.395 7.395 8.570 -1.175 RESID 34 (G): H 9.005 9.005 8.603 0.402 RESID 35 (I): HA 3.968 3.968 3.787 0.181 RESID 35 (I): H 7.217 7.217 7.875 -0.658 RESID 36 (F): HA 4.306 4.306 4.749 -0.443 RESID 36 (F): H 7.890 7.890 7.773 0.117 RESID 37 (G): H 8.792 8.792 7.832 0.960 RESID 38 (R): HA 4.851 4.851 4.065 0.786 RESID 38 (R): H 7.974 7.974 8.442 -0.468 RESID 39 (H): HA 5.616 5.616 4.590 1.026 RESID 39 (H): H 7.894 7.894 7.571 0.323 RESID 40 (S): HA 5.060 5.060 4.558 0.502 RESID 40 (S): H 8.779 8.779 8.757 0.022 RESID 41 (G): H 8.279 8.279 8.456 -0.177 RESID 42 (Q): HA 4.659 4.659 4.457 0.202 RESID 42 (Q): H 8.725 8.725 7.568 1.157 RESID 43 (A): HA 4.141 4.141 4.942 -0.801 RESID 43 (A): H 8.725 8.725 8.538 0.187 RESID 44 (E): HA 4.281 4.281 4.175 0.106 RESID 44 (E): H 8.863 8.863 8.998 -0.135 RESID 45 (G): H 8.861 8.861 7.867 0.994 RESID 46 (Y): HA 4.031 4.031 4.105 -0.074 RESID 46 (Y): H 7.208 7.208 6.787 0.421 RESID 47 (S): HA 4.411 4.411 4.455 -0.044 RESID 47 (S): H 7.047 7.047 7.354 -0.307 RESID 48 (Y): HA 5.260 5.260 4.795 0.465 RESID 48 (Y): H 8.290 8.290 8.447 -0.157 RESID 49 (T): HA 4.521 4.521 4.402 0.119 RESID 49 (T): H 10.374 10.374 8.502 1.872 RESID 50 (D): HA 4.131 4.131 4.361 -0.230 RESID 50 (D): H 8.689 8.689 8.848 -0.159 RESID 51 (A): HA 3.902 3.902 3.964 -0.062 RESID 51 (A): H 7.709 7.709 7.997 -0.288 RESID 52 (N): HA 4.141 4.141 4.512 -0.371 RESID 52 (N): H 8.285 8.285 7.649 0.636 RESID 53 (I): HA 3.354 3.354 3.745 -0.391 RESID 53 (I): H 7.708 7.708 7.652 0.056 RESID 54 (K): HA 3.874 3.874 4.032 -0.158 RESID 54 (K): H 9.160 9.160 8.309 0.851 RESID 55 (K): HA 3.834 3.834 4.147 -0.313 RESID 55 (K): H 7.484 7.484 8.010 -0.526 RESID 56 (N): HA 4.297 4.297 4.195 0.102 RESID 56 (N): H 7.052 7.052 7.759 -0.707 RESID 57 (V): HA 3.708 3.708 3.960 -0.252 RESID 57 (V): H 7.420 7.420 7.407 0.013 RESID 58 (L): HA 3.841 3.841 4.550 -0.709 RESID 58 (L): H 8.346 8.346 8.102 0.244 RESID 59 (W): HA 5.061 5.061 4.572 0.489 RESID 59 (W): H 8.014 8.014 8.516 -0.502 RESID 60 (D): HA 4.982 4.982 5.122 -0.140 RESID 60 (D): H 9.639 9.639 8.584 1.055 RESID 61 (E): HA 3.665 3.665 4.151 -0.486 RESID 61 (E): H 10.320 10.320 8.950 1.370 RESID 62 (N): HA 4.621 4.621 4.708 -0.087 RESID 62 (N): H 8.337 8.337 8.764 -0.427 RESID 63 (N): HA 4.569 4.569 4.578 -0.009 RESID 63 (N): H 9.641 9.641 8.604 1.037 RESID 64 (M): H 9.001 9.001 8.643 0.358 RESID 65 (S): HA 3.915 3.915 4.145 -0.230 RESID 65 (S): H 7.867 7.867 7.899 -0.032 RESID 66 (E): HA 3.840 3.840 4.292 -0.452 RESID 66 (E): H 7.837 7.837 7.713 0.124 RESID 67 (Y): HA 3.869 3.869 4.444 -0.575 RESID 67 (Y): H 8.463 8.463 8.060 0.403 RESID 68 (L): HA 3.377 3.377 3.786 -0.409 RESID 68 (L): H 8.164 8.164 7.685 0.479 RESID 69 (T): HA 3.811 3.811 4.119 -0.308 RESID 69 (T): H 7.428 7.428 8.109 -0.681 RESID 70 (N): HA 4.317 4.317 5.009 -0.692 RESID 70 (N): H 6.486 6.486 8.405 -1.919 RESID 71 (H): HA 4.215 4.215 4.979 -0.764 RESID 71 (H): H 9.673 9.673 8.616 1.057 RESID 72 (A): HA 3.898 3.898 4.188 -0.290 RESID 72 (A): H 7.763 7.763 8.577 -0.814 RESID 73 (K): HA 4.214 4.214 4.087 0.127 RESID 73 (K): H 7.163 7.163 7.920 -0.757 RESID 74 (Y): HA 4.093 4.093 4.631 -0.538 RESID 74 (Y): H 7.351 7.351 7.840 -0.489 RESID 75 (I): HA 4.103 4.103 4.399 -0.296 RESID 75 (I): H 8.335 8.335 7.136 1.199 RESID 77 (G): H 8.794 8.794 8.498 0.296 RESID 78 (T): HA 4.691 4.691 4.212 0.479 RESID 78 (T): H 8.171 8.171 7.512 0.659 RESID 79 (K): HA 4.293 4.293 4.516 -0.223 RESID 79 (K): H 8.790 8.790 8.337 0.453 RESID 80 (M): HA 3.102 3.102 4.651 -1.549 RESID 80 (M): H 7.058 7.058 8.624 -1.566 RESID 81 (A): HA 4.212 4.212 4.222 -0.010 RESID 81 (A): H 8.152 8.152 8.345 -0.193 RESID 82 (F): HA 4.369 4.369 4.482 -0.113 RESID 82 (F): H 6.361 6.361 7.926 -1.565 RESID 84 (G): H 8.982 8.982 7.134 1.848 RESID 85 (L): H 8.462 8.462 8.201 0.261 RESID 86 (K): HA 3.968 3.968 4.028 -0.060 RESID 86 (K): H 8.707 8.707 8.669 0.038 RESID 87 (K): HA 4.791 4.791 4.115 0.676 RESID 87 (K): H 8.984 8.984 8.120 0.864 RESID 88 (E): HA 3.847 3.847 3.813 0.034 RESID 88 (E): H 9.115 9.115 8.293 0.822 RESID 89 (K): HA 3.968 3.968 4.009 -0.041 RESID 89 (K): H 8.809 8.809 8.482 0.327 RESID 90 (D): HA 4.019 4.019 4.649 -0.630 RESID 90 (D): H 6.540 6.540 8.548 -2.008 RESID 91 (R): HA 3.937 3.937 4.077 -0.140 RESID 91 (R): H 7.653 7.653 8.243 -0.590 RESID 92 (N): HA 3.970 3.970 4.553 -0.583 RESID 92 (N): H 8.843 8.843 8.027 0.816 RESID 93 (D): HA 4.262 4.262 4.520 -0.258 RESID 93 (D): H 8.850 8.850 7.527 1.323 RESID 94 (L): HA 4.250 4.250 3.942 0.308 RESID 94 (L): H 8.711 8.711 7.440 1.271 RESID 95 (I): HA 3.653 3.653 3.442 0.211 RESID 95 (I): H 9.304 9.304 7.347 1.957 RESID 96 (T): HA 3.890 3.890 4.071 -0.181 RESID 96 (T): H 8.346 8.346 7.888 0.458 RESID 97 (Y): HA 4.129 4.129 4.040 0.089 RESID 97 (Y): H 8.017 8.017 7.964 0.053 RESID 98 (L): HA 3.360 3.360 3.772 -0.412 RESID 98 (L): H 9.407 9.407 7.923 1.484 RESID 99 (K): HA 3.492 3.492 3.442 0.050 RESID 99 (K): H 8.846 8.846 7.426 1.420 RESID 100 (K): HA 4.123 4.123 3.877 0.246 RESID 100 (K): H 6.661 6.661 7.147 -0.486 RESID 101 (A): HA 3.931 3.931 3.723 0.208 RESID 101 (A): H 8.465 8.465 7.048 1.417 RESID 102 (T): HA 3.967 3.967 4.213 -0.246 RESID 102 (T): H 7.385 7.385 7.240 0.145 N HA C CA CB H RESID -2 (K): ----- -0.315 ----- ----- ----- -1.818 RESID 2 (S): ----- 0.036 ----- ----- ----- 1.106 RESID 3 (A): ----- -0.325 ----- ----- ----- -1.289 RESID 4 (K): ----- 0.240 ----- ----- ----- -0.161 RESID 5 (K): ----- 0.085 ----- ----- ----- -0.392 RESID 6 (G): ----- ----- ----- ----- ----- 1.001 RESID 7 (A): ----- -0.709 ----- ----- ----- -0.426 RESID 8 (T): ----- -0.036 ----- ----- ----- -0.373 RESID 9 (L): ----- 0.078 ----- ----- ----- 0.565 RESID 10 (F): ----- 0.211 ----- ----- ----- 0.194 RESID 11 (K): ----- -0.013 ----- ----- ----- 0.139 RESID 12 (T): ----- -0.065 ----- ----- ----- 0.168 RESID 13 (R): ----- 0.783 ----- ----- ----- 0.901 RESID 14 (C): ----- 1.078 ----- ----- ----- -0.036 RESID 15 (L): ----- -0.345 ----- ----- ----- -0.254 RESID 16 (Q): ----- 0.012 ----- ----- ----- 0.934 RESID 17 (C): ----- -0.047 ----- ----- ----- -0.631 RESID 18 (H): ----- -0.986 ----- ----- ----- -1.883 RESID 19 (T): ----- 0.416 ----- ----- ----- -0.930 RESID 20 (V): ----- 0.136 ----- ----- ----- -0.733 RESID 21 (E): ----- 0.193 ----- ----- ----- -0.241 RESID 22 (K): ----- -0.521 ----- ----- ----- 0.780 RESID 23 (G): ----- ----- ----- ----- ----- 1.144 RESID 24 (G): ----- ----- ----- ----- ----- 0.079 RESID 25 (P): ----- -0.124 ----- ----- ----- ----- RESID 26 (H): ----- -0.436 ----- ----- ----- -0.212 RESID 27 (K): ----- -0.367 ----- ----- ----- -0.200 RESID 28 (V): ----- 0.034 ----- ----- ----- -1.288 RESID 29 (G): ----- ----- ----- ----- ----- 0.244 RESID 30 (P): ----- -0.659 ----- ----- ----- ----- RESID 31 (N): ----- -0.755 ----- ----- ----- 1.739 RESID 32 (L): ----- -0.054 ----- ----- ----- -0.508 RESID 33 (H): ----- -0.891 ----- ----- ----- -1.175 RESID 34 (G): ----- ----- ----- ----- ----- 0.402 RESID 35 (I): ----- 0.181 ----- ----- ----- -0.658 RESID 36 (F): ----- -0.443 ----- ----- ----- 0.117 RESID 37 (G): ----- ----- ----- ----- ----- 0.960 RESID 38 (R): ----- 0.786 ----- ----- ----- -0.468 RESID 39 (H): ----- 1.026 ----- ----- ----- 0.323 RESID 40 (S): ----- 0.502 ----- ----- ----- 0.022 RESID 41 (G): ----- ----- ----- ----- ----- -0.177 RESID 42 (Q): ----- 0.202 ----- ----- ----- 1.157 RESID 43 (A): ----- -0.801 ----- ----- ----- 0.187 RESID 44 (E): ----- 0.106 ----- ----- ----- -0.135 RESID 45 (G): ----- ----- ----- ----- ----- 0.994 RESID 46 (Y): ----- -0.074 ----- ----- ----- 0.421 RESID 47 (S): ----- -0.044 ----- ----- ----- -0.307 RESID 48 (Y): ----- 0.465 ----- ----- ----- -0.157 RESID 49 (T): ----- 0.119 ----- ----- ----- 1.872 RESID 50 (D): ----- -0.230 ----- ----- ----- -0.159 RESID 51 (A): ----- -0.062 ----- ----- ----- -0.288 RESID 52 (N): ----- -0.371 ----- ----- ----- 0.636 RESID 53 (I): ----- -0.391 ----- ----- ----- 0.056 RESID 54 (K): ----- -0.158 ----- ----- ----- 0.851 RESID 55 (K): ----- -0.313 ----- ----- ----- -0.526 RESID 56 (N): ----- 0.102 ----- ----- ----- -0.707 RESID 57 (V): ----- -0.252 ----- ----- ----- 0.013 RESID 58 (L): ----- -0.709 ----- ----- ----- 0.244 RESID 59 (W): ----- 0.489 ----- ----- ----- -0.502 RESID 60 (D): ----- -0.140 ----- ----- ----- 1.055 RESID 61 (E): ----- -0.486 ----- ----- ----- 1.370 RESID 62 (N): ----- -0.087 ----- ----- ----- -0.427 RESID 63 (N): ----- -0.009 ----- ----- ----- 1.037 RESID 64 (M): ----- ----- ----- ----- ----- 0.358 RESID 65 (S): ----- -0.230 ----- ----- ----- -0.032 RESID 66 (E): ----- -0.452 ----- ----- ----- 0.124 RESID 67 (Y): ----- -0.575 ----- ----- ----- 0.403 RESID 68 (L): ----- -0.409 ----- ----- ----- 0.479 RESID 69 (T): ----- -0.308 ----- ----- ----- -0.681 RESID 70 (N): ----- -0.692 ----- ----- ----- -1.919 RESID 71 (H): ----- -0.764 ----- ----- ----- 1.057 RESID 72 (A): ----- -0.290 ----- ----- ----- -0.814 RESID 73 (K): ----- 0.127 ----- ----- ----- -0.757 RESID 74 (Y): ----- -0.538 ----- ----- ----- -0.489 RESID 75 (I): ----- -0.296 ----- ----- ----- 1.199 RESID 77 (G): ----- ----- ----- ----- ----- 0.296 RESID 78 (T): ----- 0.479 ----- ----- ----- 0.659 RESID 79 (K): ----- -0.223 ----- ----- ----- 0.453 RESID 80 (M): ----- -1.549 ----- ----- ----- -1.566 RESID 81 (A): ----- -0.010 ----- ----- ----- -0.193 RESID 82 (F): ----- -0.113 ----- ----- ----- -1.565 RESID 84 (G): ----- ----- ----- ----- ----- 1.848 RESID 85 (L): ----- ----- ----- ----- ----- 0.261 RESID 86 (K): ----- -0.060 ----- ----- ----- 0.038 RESID 87 (K): ----- 0.676 ----- ----- ----- 0.864 RESID 88 (E): ----- 0.034 ----- ----- ----- 0.822 RESID 89 (K): ----- -0.041 ----- ----- ----- 0.327 RESID 90 (D): ----- -0.630 ----- ----- ----- -2.008 RESID 91 (R): ----- -0.140 ----- ----- ----- -0.590 RESID 92 (N): ----- -0.583 ----- ----- ----- 0.816 RESID 93 (D): ----- -0.258 ----- ----- ----- 1.323 RESID 94 (L): ----- 0.308 ----- ----- ----- 1.271 RESID 95 (I): ----- 0.211 ----- ----- ----- 1.957 RESID 96 (T): ----- -0.181 ----- ----- ----- 0.458 RESID 97 (Y): ----- 0.089 ----- ----- ----- 0.053 RESID 98 (L): ----- -0.412 ----- ----- ----- 1.484 RESID 99 (K): ----- 0.050 ----- ----- ----- 1.420 RESID 100 (K): ----- 0.246 ----- ----- ----- -0.486 RESID 101 (A): ----- 0.208 ----- ----- ----- 1.417 RESID 102 (T): ----- -0.246 ----- ----- ----- 0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.610 ppm Count: 105 Average Difference: 0.165 +/- 0.590 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: 0.880 ppm Count: 99 Average Difference: -0.125 +/- 0.876 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.720 -0.239 RESID -3 (F): H 8.881 8.881 8.482 0.399 RESID -2 (K): HA 3.873 3.873 4.202 -0.329 RESID -2 (K): H 6.768 6.768 8.667 -1.899 RESID 2 (S): HA 4.840 4.840 4.748 0.092 RESID 2 (S): H 9.588 9.588 8.404 1.184 RESID 3 (A): HA 4.033 4.033 4.294 -0.261 RESID 3 (A): H 7.706 7.706 8.973 -1.267 RESID 4 (K): HA 4.329 4.329 4.084 0.245 RESID 4 (K): H 8.465 8.465 8.646 -0.181 RESID 5 (K): HA 4.155 4.155 4.080 0.075 RESID 5 (K): H 7.893 7.893 8.251 -0.358 RESID 6 (G): H 8.906 8.906 8.030 0.876 RESID 7 (A): HA 2.418 2.418 3.242 -0.824 RESID 7 (A): H 8.157 8.157 8.531 -0.374 RESID 8 (T): HA 3.940 3.940 3.949 -0.009 RESID 8 (T): H 7.325 7.325 7.852 -0.527 RESID 9 (L): HA 4.109 4.109 4.083 0.026 RESID 9 (L): H 8.044 8.044 7.715 0.329 RESID 10 (F): HA 4.048 4.048 3.871 0.177 RESID 10 (F): H 8.956 8.956 8.688 0.268 RESID 11 (K): HA 4.018 4.018 4.038 -0.020 RESID 11 (K): H 8.433 8.433 8.373 0.060 RESID 12 (T): HA 4.305 4.305 4.359 -0.054 RESID 12 (T): H 8.023 8.023 7.818 0.205 RESID 13 (R): HA 5.317 5.317 4.601 0.716 RESID 13 (R): H 8.745 8.745 7.620 1.125 RESID 14 (C): HA 5.441 5.441 4.538 0.903 RESID 14 (C): H 8.022 8.022 8.166 -0.144 RESID 15 (L): HA 4.144 4.144 4.439 -0.295 RESID 15 (L): H 7.325 7.325 7.547 -0.222 RESID 16 (Q): HA 4.004 4.004 4.016 -0.012 RESID 16 (Q): H 9.109 9.109 8.351 0.758 RESID 17 (C): HA 4.341 4.341 4.505 -0.164 RESID 17 (C): H 7.154 7.154 7.983 -0.829 RESID 18 (H): HA 3.530 3.530 4.455 -0.925 RESID 18 (H): H 6.626 6.626 8.540 -1.914 RESID 19 (T): HA 4.514 4.514 4.035 0.479 RESID 19 (T): H 7.223 7.223 8.159 -0.936 RESID 20 (V): HA 4.085 4.085 3.613 0.472 RESID 20 (V): H 8.015 8.015 8.748 -0.733 RESID 21 (E): HA 4.158 4.158 3.934 0.224 RESID 21 (E): H 8.343 8.343 8.539 -0.196 RESID 22 (K): HA 3.149 3.149 3.626 -0.477 RESID 22 (K): H 8.673 8.673 8.071 0.602 RESID 23 (G): H 9.308 9.308 7.705 1.603 RESID 24 (G): H 7.977 7.977 7.671 0.306 RESID 25 (P): HA 4.131 4.131 4.186 -0.055 RESID 26 (H): HA 4.261 4.261 4.636 -0.375 RESID 26 (H): H 8.337 8.337 8.544 -0.207 RESID 27 (K): HA 4.197 4.197 4.604 -0.407 RESID 27 (K): H 7.722 7.722 7.847 -0.125 RESID 28 (V): HA 3.969 3.969 3.896 0.073 RESID 28 (V): H 7.175 7.175 8.442 -1.267 RESID 29 (G): H 7.759 7.759 7.370 0.389 RESID 30 (P): HA 3.538 3.538 4.111 -0.573 RESID 31 (N): HA 3.932 3.932 4.693 -0.761 RESID 31 (N): H 10.796 10.796 9.046 1.750 RESID 32 (L): HA 3.935 3.935 4.329 -0.394 RESID 32 (L): H 7.881 7.881 9.024 -1.143 RESID 33 (H): HA 3.866 3.866 4.917 -1.051 RESID 33 (H): H 7.395 7.395 9.038 -1.643 RESID 34 (G): H 9.005 9.005 7.638 1.367 RESID 35 (I): HA 3.968 3.968 3.797 0.171 RESID 35 (I): H 7.217 7.217 8.013 -0.796 RESID 36 (F): HA 4.306 4.306 4.636 -0.331 RESID 36 (F): H 7.890 7.890 7.710 0.180 RESID 37 (G): H 8.792 8.792 8.545 0.247 RESID 38 (R): HA 4.851 4.851 4.757 0.094 RESID 38 (R): H 7.974 7.974 8.295 -0.321 RESID 39 (H): HA 5.616 5.616 4.323 1.293 RESID 39 (H): H 7.894 7.894 8.364 -0.470 RESID 40 (S): HA 5.060 5.060 4.192 0.868 RESID 40 (S): H 8.779 8.779 7.875 0.904 RESID 41 (G): H 8.279 8.279 8.759 -0.480 RESID 42 (Q): HA 4.659 4.659 4.025 0.634 RESID 42 (Q): H 8.725 8.725 8.627 0.098 RESID 43 (A): HA 4.141 4.141 4.430 -0.289 RESID 43 (A): H 8.725 8.725 8.279 0.446 RESID 44 (E): HA 4.281 4.281 4.105 0.176 RESID 44 (E): H 8.863 8.863 8.916 -0.053 RESID 45 (G): H 8.861 8.861 7.908 0.953 RESID 46 (Y): HA 4.031 4.031 4.057 -0.026 RESID 46 (Y): H 7.208 7.208 6.448 0.760 RESID 47 (S): HA 4.411 4.411 4.409 0.002 RESID 47 (S): H 7.047 7.047 7.168 -0.121 RESID 48 (Y): HA 5.260 5.260 4.757 0.503 RESID 48 (Y): H 8.290 8.290 8.418 -0.128 RESID 49 (T): HA 4.521 4.521 4.278 0.243 RESID 49 (T): H 10.374 10.374 8.292 2.082 RESID 50 (D): HA 4.131 4.131 4.346 -0.215 RESID 50 (D): H 8.689 8.689 8.846 -0.157 RESID 51 (A): HA 3.902 3.902 3.891 0.011 RESID 51 (A): H 7.709 7.709 8.063 -0.354 RESID 52 (N): HA 4.141 4.141 4.420 -0.279 RESID 52 (N): H 8.285 8.285 7.709 0.576 RESID 53 (I): HA 3.354 3.354 3.688 -0.334 RESID 53 (I): H 7.708 7.708 7.609 0.099 RESID 54 (K): HA 3.874 3.874 4.006 -0.132 RESID 54 (K): H 9.160 9.160 8.615 0.545 RESID 55 (K): HA 3.834 3.834 4.056 -0.222 RESID 55 (K): H 7.484 7.484 7.653 -0.169 RESID 56 (N): HA 4.297 4.297 4.150 0.147 RESID 56 (N): H 7.052 7.052 7.886 -0.834 RESID 57 (V): HA 3.708 3.708 4.145 -0.437 RESID 57 (V): H 7.420 7.420 8.050 -0.630 RESID 58 (L): HA 3.841 3.841 4.429 -0.588 RESID 58 (L): H 8.346 8.346 8.025 0.321 RESID 59 (W): HA 5.061 5.061 4.448 0.613 RESID 59 (W): H 8.014 8.014 8.310 -0.296 RESID 60 (D): HA 4.982 4.982 5.204 -0.222 RESID 60 (D): H 9.639 9.639 8.548 1.091 RESID 61 (E): HA 3.665 3.665 4.174 -0.509 RESID 61 (E): H 10.320 10.320 9.027 1.293 RESID 62 (N): HA 4.621 4.621 4.627 -0.006 RESID 62 (N): H 8.337 8.337 8.567 -0.230 RESID 63 (N): HA 4.569 4.569 4.575 -0.006 RESID 63 (N): H 9.641 9.641 8.358 1.283 RESID 64 (M): H 9.001 9.001 8.606 0.395 RESID 65 (S): HA 3.915 3.915 4.103 -0.188 RESID 65 (S): H 7.867 7.867 7.739 0.128 RESID 66 (E): HA 3.840 3.840 4.255 -0.415 RESID 66 (E): H 7.837 7.837 7.602 0.235 RESID 67 (Y): HA 3.869 3.869 4.584 -0.715 RESID 67 (Y): H 8.463 8.463 8.425 0.038 RESID 68 (L): HA 3.377 3.377 3.433 -0.056 RESID 68 (L): H 8.164 8.164 8.055 0.109 RESID 69 (T): HA 3.811 3.811 4.185 -0.374 RESID 69 (T): H 7.428 7.428 7.859 -0.431 RESID 70 (N): HA 4.317 4.317 4.992 -0.675 RESID 70 (N): H 6.486 6.486 8.421 -1.935 RESID 71 (H): HA 4.215 4.215 5.061 -0.846 RESID 71 (H): H 9.673 9.673 8.167 1.506 RESID 72 (A): HA 3.898 3.898 4.240 -0.342 RESID 72 (A): H 7.763 7.763 8.371 -0.608 RESID 73 (K): HA 4.214 4.214 4.003 0.211 RESID 73 (K): H 7.163 7.163 8.519 -1.356 RESID 74 (Y): HA 4.093 4.093 4.300 -0.207 RESID 74 (Y): H 7.351 7.351 7.988 -0.637 RESID 75 (I): HA 4.103 4.103 4.414 -0.311 RESID 75 (I): H 8.335 8.335 7.511 0.824 RESID 77 (G): H 8.794 8.794 8.649 0.145 RESID 78 (T): HA 4.691 4.691 4.317 0.374 RESID 78 (T): H 8.171 8.171 7.636 0.535 RESID 79 (K): HA 4.293 4.293 4.626 -0.333 RESID 79 (K): H 8.790 8.790 8.472 0.318 RESID 80 (M): HA 3.102 3.102 4.808 -1.706 RESID 80 (M): H 7.058 7.058 8.719 -1.661 RESID 81 (A): HA 4.212 4.212 4.179 0.033 RESID 81 (A): H 8.152 8.152 8.626 -0.474 RESID 82 (F): HA 4.369 4.369 4.110 0.259 RESID 82 (F): H 6.361 6.361 8.008 -1.647 RESID 84 (G): H 8.982 8.982 8.088 0.894 RESID 85 (L): H 8.462 8.462 8.356 0.106 RESID 86 (K): HA 3.968 3.968 4.071 -0.103 RESID 86 (K): H 8.707 8.707 8.421 0.286 RESID 87 (K): HA 4.791 4.791 4.424 0.367 RESID 87 (K): H 8.984 8.984 8.048 0.936 RESID 88 (E): HA 3.847 3.847 3.969 -0.122 RESID 88 (E): H 9.115 9.115 8.704 0.411 RESID 89 (K): HA 3.968 3.968 4.055 -0.087 RESID 89 (K): H 8.809 8.809 8.490 0.319 RESID 90 (D): HA 4.019 4.019 4.644 -0.625 RESID 90 (D): H 6.540 6.540 8.372 -1.832 RESID 91 (R): HA 3.937 3.937 4.004 -0.067 RESID 91 (R): H 7.653 7.653 7.844 -0.191 RESID 92 (N): HA 3.970 3.970 4.506 -0.536 RESID 92 (N): H 8.843 8.843 8.232 0.611 RESID 93 (D): HA 4.262 4.262 4.526 -0.264 RESID 93 (D): H 8.850 8.850 7.625 1.225 RESID 94 (L): HA 4.250 4.250 3.985 0.265 RESID 94 (L): H 8.711 8.711 7.258 1.453 RESID 95 (I): HA 3.653 3.653 3.419 0.234 RESID 95 (I): H 9.304 9.304 7.361 1.943 RESID 96 (T): HA 3.890 3.890 4.148 -0.258 RESID 96 (T): H 8.346 8.346 7.776 0.570 RESID 97 (Y): HA 4.129 4.129 4.095 0.034 RESID 97 (Y): H 8.017 8.017 7.581 0.436 RESID 98 (L): HA 3.360 3.360 3.684 -0.324 RESID 98 (L): H 9.407 9.407 7.997 1.410 RESID 99 (K): HA 3.492 3.492 3.466 0.026 RESID 99 (K): H 8.846 8.846 7.454 1.392 RESID 100 (K): HA 4.123 4.123 3.883 0.240 RESID 100 (K): H 6.661 6.661 7.081 -0.420 RESID 101 (A): HA 3.931 3.931 3.417 0.514 RESID 101 (A): H 8.465 8.465 7.595 0.870 RESID 102 (T): HA 3.967 3.967 4.210 -0.243 RESID 102 (T): H 7.385 7.385 7.294 0.091 N HA C CA CB H RESID -2 (K): ----- -0.329 ----- ----- ----- -1.899 RESID 2 (S): ----- 0.092 ----- ----- ----- 1.184 RESID 3 (A): ----- -0.261 ----- ----- ----- -1.267 RESID 4 (K): ----- 0.245 ----- ----- ----- -0.181 RESID 5 (K): ----- 0.075 ----- ----- ----- -0.358 RESID 6 (G): ----- ----- ----- ----- ----- 0.876 RESID 7 (A): ----- -0.824 ----- ----- ----- -0.374 RESID 8 (T): ----- -0.009 ----- ----- ----- -0.527 RESID 9 (L): ----- 0.026 ----- ----- ----- 0.329 RESID 10 (F): ----- 0.177 ----- ----- ----- 0.268 RESID 11 (K): ----- -0.020 ----- ----- ----- 0.060 RESID 12 (T): ----- -0.054 ----- ----- ----- 0.205 RESID 13 (R): ----- 0.716 ----- ----- ----- 1.125 RESID 14 (C): ----- 0.903 ----- ----- ----- -0.144 RESID 15 (L): ----- -0.295 ----- ----- ----- -0.222 RESID 16 (Q): ----- -0.012 ----- ----- ----- 0.758 RESID 17 (C): ----- -0.164 ----- ----- ----- -0.829 RESID 18 (H): ----- -0.925 ----- ----- ----- -1.914 RESID 19 (T): ----- 0.479 ----- ----- ----- -0.936 RESID 20 (V): ----- 0.472 ----- ----- ----- -0.733 RESID 21 (E): ----- 0.224 ----- ----- ----- -0.196 RESID 22 (K): ----- -0.477 ----- ----- ----- 0.602 RESID 23 (G): ----- ----- ----- ----- ----- 1.603 RESID 24 (G): ----- ----- ----- ----- ----- 0.306 RESID 25 (P): ----- -0.055 ----- ----- ----- ----- RESID 26 (H): ----- -0.375 ----- ----- ----- -0.207 RESID 27 (K): ----- -0.407 ----- ----- ----- -0.125 RESID 28 (V): ----- 0.073 ----- ----- ----- -1.267 RESID 29 (G): ----- ----- ----- ----- ----- 0.389 RESID 30 (P): ----- -0.573 ----- ----- ----- ----- RESID 31 (N): ----- -0.761 ----- ----- ----- 1.750 RESID 32 (L): ----- -0.394 ----- ----- ----- -1.143 RESID 33 (H): ----- -1.051 ----- ----- ----- -1.643 RESID 34 (G): ----- ----- ----- ----- ----- 1.367 RESID 35 (I): ----- 0.171 ----- ----- ----- -0.796 RESID 36 (F): ----- -0.331 ----- ----- ----- 0.180 RESID 37 (G): ----- ----- ----- ----- ----- 0.247 RESID 38 (R): ----- 0.094 ----- ----- ----- -0.321 RESID 39 (H): ----- 1.293 ----- ----- ----- -0.470 RESID 40 (S): ----- 0.868 ----- ----- ----- 0.904 RESID 41 (G): ----- ----- ----- ----- ----- -0.480 RESID 42 (Q): ----- 0.634 ----- ----- ----- 0.098 RESID 43 (A): ----- -0.289 ----- ----- ----- 0.446 RESID 44 (E): ----- 0.176 ----- ----- ----- -0.053 RESID 45 (G): ----- ----- ----- ----- ----- 0.953 RESID 46 (Y): ----- -0.026 ----- ----- ----- 0.760 RESID 47 (S): ----- 0.002 ----- ----- ----- -0.121 RESID 48 (Y): ----- 0.503 ----- ----- ----- -0.128 RESID 49 (T): ----- 0.243 ----- ----- ----- 2.082 RESID 50 (D): ----- -0.215 ----- ----- ----- -0.157 RESID 51 (A): ----- 0.011 ----- ----- ----- -0.354 RESID 52 (N): ----- -0.279 ----- ----- ----- 0.576 RESID 53 (I): ----- -0.334 ----- ----- ----- 0.099 RESID 54 (K): ----- -0.132 ----- ----- ----- 0.545 RESID 55 (K): ----- -0.222 ----- ----- ----- -0.169 RESID 56 (N): ----- 0.147 ----- ----- ----- -0.834 RESID 57 (V): ----- -0.437 ----- ----- ----- -0.630 RESID 58 (L): ----- -0.588 ----- ----- ----- 0.321 RESID 59 (W): ----- 0.613 ----- ----- ----- -0.296 RESID 60 (D): ----- -0.222 ----- ----- ----- 1.091 RESID 61 (E): ----- -0.509 ----- ----- ----- 1.293 RESID 62 (N): ----- -0.006 ----- ----- ----- -0.230 RESID 63 (N): ----- -0.006 ----- ----- ----- 1.283 RESID 64 (M): ----- ----- ----- ----- ----- 0.395 RESID 65 (S): ----- -0.188 ----- ----- ----- 0.128 RESID 66 (E): ----- -0.415 ----- ----- ----- 0.235 RESID 67 (Y): ----- -0.715 ----- ----- ----- 0.038 RESID 68 (L): ----- -0.056 ----- ----- ----- 0.109 RESID 69 (T): ----- -0.374 ----- ----- ----- -0.431 RESID 70 (N): ----- -0.675 ----- ----- ----- -1.935 RESID 71 (H): ----- -0.846 ----- ----- ----- 1.506 RESID 72 (A): ----- -0.342 ----- ----- ----- -0.608 RESID 73 (K): ----- 0.211 ----- ----- ----- -1.356 RESID 74 (Y): ----- -0.207 ----- ----- ----- -0.637 RESID 75 (I): ----- -0.311 ----- ----- ----- 0.824 RESID 77 (G): ----- ----- ----- ----- ----- 0.145 RESID 78 (T): ----- 0.374 ----- ----- ----- 0.535 RESID 79 (K): ----- -0.333 ----- ----- ----- 0.318 RESID 80 (M): ----- -1.706 ----- ----- ----- -1.661 RESID 81 (A): ----- 0.033 ----- ----- ----- -0.474 RESID 82 (F): ----- 0.259 ----- ----- ----- -1.647 RESID 84 (G): ----- ----- ----- ----- ----- 0.894 RESID 85 (L): ----- ----- ----- ----- ----- 0.106 RESID 86 (K): ----- -0.103 ----- ----- ----- 0.286 RESID 87 (K): ----- 0.367 ----- ----- ----- 0.936 RESID 88 (E): ----- -0.122 ----- ----- ----- 0.411 RESID 89 (K): ----- -0.087 ----- ----- ----- 0.319 RESID 90 (D): ----- -0.625 ----- ----- ----- -1.832 RESID 91 (R): ----- -0.067 ----- ----- ----- -0.191 RESID 92 (N): ----- -0.536 ----- ----- ----- 0.611 RESID 93 (D): ----- -0.264 ----- ----- ----- 1.225 RESID 94 (L): ----- 0.265 ----- ----- ----- 1.453 RESID 95 (I): ----- 0.234 ----- ----- ----- 1.943 RESID 96 (T): ----- -0.258 ----- ----- ----- 0.570 RESID 97 (Y): ----- 0.034 ----- ----- ----- 0.436 RESID 98 (L): ----- -0.324 ----- ----- ----- 1.410 RESID 99 (K): ----- 0.026 ----- ----- ----- 1.392 RESID 100 (K): ----- 0.240 ----- ----- ----- -0.420 RESID 101 (A): ----- 0.514 ----- ----- ----- 0.870 RESID 102 (T): ----- -0.243 ----- ----- ----- 0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.602 ppm Count: 105 Average Difference: 0.138 +/- 0.589 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: 0.894 ppm Count: 99 Average Difference: -0.092 +/- 0.893 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.641 -0.160 RESID -3 (F): H 8.881 8.881 8.485 0.396 RESID -2 (K): HA 3.873 3.873 4.061 -0.188 RESID -2 (K): H 6.768 6.768 8.377 -1.609 RESID 2 (S): HA 4.840 4.840 4.797 0.043 RESID 2 (S): H 9.588 9.588 8.318 1.270 RESID 3 (A): HA 4.033 4.033 4.349 -0.316 RESID 3 (A): H 7.706 7.706 8.960 -1.254 RESID 4 (K): HA 4.329 4.329 3.988 0.341 RESID 4 (K): H 8.465 8.465 8.160 0.305 RESID 5 (K): HA 4.155 4.155 4.031 0.124 RESID 5 (K): H 7.893 7.893 7.551 0.342 RESID 6 (G): H 8.906 8.906 7.711 1.195 RESID 7 (A): HA 2.418 2.418 3.336 -0.918 RESID 7 (A): H 8.157 8.157 8.211 -0.054 RESID 8 (T): HA 3.940 3.940 3.923 0.017 RESID 8 (T): H 7.325 7.325 7.721 -0.396 RESID 9 (L): HA 4.109 4.109 4.116 -0.007 RESID 9 (L): H 8.044 8.044 7.636 0.408 RESID 10 (F): HA 4.048 4.048 3.981 0.067 RESID 10 (F): H 8.956 8.956 8.479 0.477 RESID 11 (K): HA 4.018 4.018 4.233 -0.215 RESID 11 (K): H 8.433 8.433 8.500 -0.067 RESID 12 (T): HA 4.305 4.305 4.447 -0.142 RESID 12 (T): H 8.023 8.023 7.552 0.471 RESID 13 (R): HA 5.317 5.317 4.508 0.809 RESID 13 (R): H 8.745 8.745 7.497 1.248 RESID 14 (C): HA 5.441 5.441 4.388 1.053 RESID 14 (C): H 8.022 8.022 7.848 0.174 RESID 15 (L): HA 4.144 4.144 4.252 -0.108 RESID 15 (L): H 7.325 7.325 7.980 -0.655 RESID 16 (Q): HA 4.004 4.004 4.149 -0.145 RESID 16 (Q): H 9.109 9.109 8.226 0.883 RESID 17 (C): HA 4.341 4.341 4.554 -0.213 RESID 17 (C): H 7.154 7.154 7.747 -0.593 RESID 18 (H): HA 3.530 3.530 4.556 -1.026 RESID 18 (H): H 6.626 6.626 8.420 -1.794 RESID 19 (T): HA 4.514 4.514 4.007 0.507 RESID 19 (T): H 7.223 7.223 7.698 -0.475 RESID 20 (V): HA 4.085 4.085 4.027 0.058 RESID 20 (V): H 8.015 8.015 9.018 -1.003 RESID 21 (E): HA 4.158 4.158 4.012 0.146 RESID 21 (E): H 8.343 8.343 8.741 -0.398 RESID 22 (K): HA 3.149 3.149 3.804 -0.655 RESID 22 (K): H 8.673 8.673 8.653 0.020 RESID 23 (G): H 9.308 9.308 7.649 1.659 RESID 24 (G): H 7.977 7.977 7.582 0.395 RESID 25 (P): HA 4.131 4.131 4.234 -0.103 RESID 26 (H): HA 4.261 4.261 4.701 -0.440 RESID 26 (H): H 8.337 8.337 8.485 -0.148 RESID 27 (K): HA 4.197 4.197 4.610 -0.413 RESID 27 (K): H 7.722 7.722 8.009 -0.287 RESID 28 (V): HA 3.969 3.969 3.893 0.076 RESID 28 (V): H 7.175 7.175 8.612 -1.437 RESID 29 (G): H 7.759 7.759 7.527 0.232 RESID 30 (P): HA 3.538 3.538 4.085 -0.547 RESID 31 (N): HA 3.932 3.932 4.734 -0.802 RESID 31 (N): H 10.796 10.796 9.060 1.736 RESID 32 (L): HA 3.935 3.935 4.022 -0.087 RESID 32 (L): H 7.881 7.881 8.460 -0.579 RESID 33 (H): HA 3.866 3.866 4.838 -0.972 RESID 33 (H): H 7.395 7.395 8.570 -1.175 RESID 34 (G): H 9.005 9.005 8.501 0.504 RESID 35 (I): HA 3.968 3.968 3.757 0.211 RESID 35 (I): H 7.217 7.217 8.128 -0.911 RESID 36 (F): HA 4.306 4.306 4.926 -0.620 RESID 36 (F): H 7.890 7.890 7.583 0.307 RESID 37 (G): H 8.792 8.792 8.424 0.368 RESID 38 (R): HA 4.851 4.851 4.735 0.116 RESID 38 (R): H 7.974 7.974 8.352 -0.378 RESID 39 (H): HA 5.616 5.616 4.170 1.446 RESID 39 (H): H 7.894 7.894 8.298 -0.404 RESID 40 (S): HA 5.060 5.060 4.272 0.787 RESID 40 (S): H 8.779 8.779 8.083 0.696 RESID 41 (G): H 8.279 8.279 8.376 -0.097 RESID 42 (Q): HA 4.659 4.659 4.309 0.350 RESID 42 (Q): H 8.725 8.725 8.157 0.568 RESID 43 (A): HA 4.141 4.141 4.461 -0.320 RESID 43 (A): H 8.725 8.725 8.122 0.603 RESID 44 (E): HA 4.281 4.281 4.090 0.191 RESID 44 (E): H 8.863 8.863 9.110 -0.247 RESID 45 (G): H 8.861 8.861 8.288 0.573 RESID 46 (Y): HA 4.031 4.031 4.138 -0.107 RESID 46 (Y): H 7.208 7.208 6.893 0.315 RESID 47 (S): HA 4.411 4.411 4.379 0.032 RESID 47 (S): H 7.047 7.047 7.171 -0.124 RESID 48 (Y): HA 5.260 5.260 4.717 0.543 RESID 48 (Y): H 8.290 8.290 8.417 -0.127 RESID 49 (T): HA 4.521 4.521 4.288 0.233 RESID 49 (T): H 10.374 10.374 8.211 2.163 RESID 50 (D): HA 4.131 4.131 4.330 -0.199 RESID 50 (D): H 8.689 8.689 8.826 -0.137 RESID 51 (A): HA 3.902 3.902 3.849 0.053 RESID 51 (A): H 7.709 7.709 8.069 -0.360 RESID 52 (N): HA 4.141 4.141 4.407 -0.266 RESID 52 (N): H 8.285 8.285 7.878 0.407 RESID 53 (I): HA 3.354 3.354 3.779 -0.425 RESID 53 (I): H 7.708 7.708 7.347 0.361 RESID 54 (K): HA 3.874 3.874 4.012 -0.138 RESID 54 (K): H 9.160 9.160 8.504 0.656 RESID 55 (K): HA 3.834 3.834 4.151 -0.317 RESID 55 (K): H 7.484 7.484 7.790 -0.306 RESID 56 (N): HA 4.297 4.297 4.178 0.119 RESID 56 (N): H 7.052 7.052 7.721 -0.669 RESID 57 (V): HA 3.708 3.708 4.086 -0.378 RESID 57 (V): H 7.420 7.420 7.618 -0.198 RESID 58 (L): HA 3.841 3.841 4.411 -0.570 RESID 58 (L): H 8.346 8.346 8.294 0.052 RESID 59 (W): HA 5.061 5.061 4.408 0.653 RESID 59 (W): H 8.014 8.014 8.365 -0.351 RESID 60 (D): HA 4.982 4.982 5.113 -0.131 RESID 60 (D): H 9.639 9.639 8.275 1.364 RESID 61 (E): HA 3.665 3.665 4.203 -0.538 RESID 61 (E): H 10.320 10.320 8.991 1.329 RESID 62 (N): HA 4.621 4.621 4.588 0.033 RESID 62 (N): H 8.337 8.337 8.565 -0.228 RESID 63 (N): HA 4.569 4.569 4.525 0.044 RESID 63 (N): H 9.641 9.641 8.289 1.352 RESID 64 (M): H 9.001 9.001 8.895 0.106 RESID 65 (S): HA 3.915 3.915 4.163 -0.248 RESID 65 (S): H 7.867 7.867 7.918 -0.051 RESID 66 (E): HA 3.840 3.840 4.251 -0.411 RESID 66 (E): H 7.837 7.837 7.556 0.281 RESID 67 (Y): HA 3.869 3.869 4.827 -0.958 RESID 67 (Y): H 8.463 8.463 8.470 -0.007 RESID 68 (L): HA 3.377 3.377 3.342 0.035 RESID 68 (L): H 8.164 8.164 7.960 0.204 RESID 69 (T): HA 3.811 3.811 4.121 -0.310 RESID 69 (T): H 7.428 7.428 7.791 -0.363 RESID 70 (N): HA 4.317 4.317 5.102 -0.785 RESID 70 (N): H 6.486 6.486 8.569 -2.083 RESID 71 (H): HA 4.215 4.215 5.058 -0.843 RESID 71 (H): H 9.673 9.673 7.844 1.829 RESID 72 (A): HA 3.898 3.898 4.340 -0.442 RESID 72 (A): H 7.763 7.763 8.292 -0.529 RESID 73 (K): HA 4.214 4.214 4.050 0.164 RESID 73 (K): H 7.163 7.163 8.474 -1.311 RESID 74 (Y): HA 4.093 4.093 4.285 -0.192 RESID 74 (Y): H 7.351 7.351 8.128 -0.777 RESID 75 (I): HA 4.103 4.103 4.277 -0.174 RESID 75 (I): H 8.335 8.335 7.381 0.954 RESID 77 (G): H 8.794 8.794 8.184 0.610 RESID 78 (T): HA 4.691 4.691 4.057 0.634 RESID 78 (T): H 8.171 8.171 7.934 0.237 RESID 79 (K): HA 4.293 4.293 4.160 0.133 RESID 79 (K): H 8.790 8.790 8.492 0.298 RESID 80 (M): HA 3.102 3.102 4.219 -1.117 RESID 80 (M): H 7.058 7.058 7.941 -0.883 RESID 81 (A): HA 4.212 4.212 4.128 0.084 RESID 81 (A): H 8.152 8.152 8.546 -0.394 RESID 82 (F): HA 4.369 4.369 4.365 0.004 RESID 82 (F): H 6.361 6.361 8.457 -2.096 RESID 84 (G): H 8.982 8.982 7.381 1.601 RESID 85 (L): H 8.462 8.462 8.210 0.252 RESID 86 (K): HA 3.968 3.968 4.058 -0.090 RESID 86 (K): H 8.707 8.707 8.572 0.135 RESID 87 (K): HA 4.791 4.791 4.448 0.343 RESID 87 (K): H 8.984 8.984 8.075 0.909 RESID 88 (E): HA 3.847 3.847 3.953 -0.106 RESID 88 (E): H 9.115 9.115 8.636 0.479 RESID 89 (K): HA 3.968 3.968 4.043 -0.075 RESID 89 (K): H 8.809 8.809 8.493 0.316 RESID 90 (D): HA 4.019 4.019 4.464 -0.445 RESID 90 (D): H 6.540 6.540 8.373 -1.833 RESID 91 (R): HA 3.937 3.937 4.002 -0.065 RESID 91 (R): H 7.653 7.653 7.832 -0.179 RESID 92 (N): HA 3.970 3.970 4.529 -0.559 RESID 92 (N): H 8.843 8.843 8.231 0.612 RESID 93 (D): HA 4.262 4.262 4.553 -0.291 RESID 93 (D): H 8.850 8.850 7.743 1.107 RESID 94 (L): HA 4.250 4.250 3.974 0.277 RESID 94 (L): H 8.711 8.711 7.394 1.317 RESID 95 (I): HA 3.653 3.653 3.533 0.120 RESID 95 (I): H 9.304 9.304 7.480 1.824 RESID 96 (T): HA 3.890 3.890 4.000 -0.110 RESID 96 (T): H 8.346 8.346 7.697 0.649 RESID 97 (Y): HA 4.129 4.129 4.035 0.094 RESID 97 (Y): H 8.017 8.017 7.913 0.104 RESID 98 (L): HA 3.360 3.360 3.692 -0.332 RESID 98 (L): H 9.407 9.407 8.415 0.992 RESID 99 (K): HA 3.492 3.492 3.129 0.363 RESID 99 (K): H 8.846 8.846 7.286 1.560 RESID 100 (K): HA 4.123 4.123 3.885 0.238 RESID 100 (K): H 6.661 6.661 7.076 -0.415 RESID 101 (A): HA 3.931 3.931 3.341 0.590 RESID 101 (A): H 8.465 8.465 7.441 1.024 RESID 102 (T): HA 3.967 3.967 4.240 -0.273 RESID 102 (T): H 7.385 7.385 7.340 0.045 N HA C CA CB H RESID -2 (K): ----- -0.188 ----- ----- ----- -1.609 RESID 2 (S): ----- 0.043 ----- ----- ----- 1.270 RESID 3 (A): ----- -0.316 ----- ----- ----- -1.254 RESID 4 (K): ----- 0.341 ----- ----- ----- 0.305 RESID 5 (K): ----- 0.124 ----- ----- ----- 0.342 RESID 6 (G): ----- ----- ----- ----- ----- 1.195 RESID 7 (A): ----- -0.918 ----- ----- ----- -0.054 RESID 8 (T): ----- 0.017 ----- ----- ----- -0.396 RESID 9 (L): ----- -0.007 ----- ----- ----- 0.408 RESID 10 (F): ----- 0.067 ----- ----- ----- 0.477 RESID 11 (K): ----- -0.215 ----- ----- ----- -0.067 RESID 12 (T): ----- -0.142 ----- ----- ----- 0.471 RESID 13 (R): ----- 0.809 ----- ----- ----- 1.248 RESID 14 (C): ----- 1.053 ----- ----- ----- 0.174 RESID 15 (L): ----- -0.108 ----- ----- ----- -0.655 RESID 16 (Q): ----- -0.145 ----- ----- ----- 0.883 RESID 17 (C): ----- -0.213 ----- ----- ----- -0.593 RESID 18 (H): ----- -1.026 ----- ----- ----- -1.794 RESID 19 (T): ----- 0.507 ----- ----- ----- -0.475 RESID 20 (V): ----- 0.058 ----- ----- ----- -1.003 RESID 21 (E): ----- 0.146 ----- ----- ----- -0.398 RESID 22 (K): ----- -0.655 ----- ----- ----- 0.020 RESID 23 (G): ----- ----- ----- ----- ----- 1.659 RESID 24 (G): ----- ----- ----- ----- ----- 0.395 RESID 25 (P): ----- -0.103 ----- ----- ----- ----- RESID 26 (H): ----- -0.440 ----- ----- ----- -0.148 RESID 27 (K): ----- -0.413 ----- ----- ----- -0.287 RESID 28 (V): ----- 0.076 ----- ----- ----- -1.437 RESID 29 (G): ----- ----- ----- ----- ----- 0.232 RESID 30 (P): ----- -0.547 ----- ----- ----- ----- RESID 31 (N): ----- -0.802 ----- ----- ----- 1.736 RESID 32 (L): ----- -0.087 ----- ----- ----- -0.579 RESID 33 (H): ----- -0.972 ----- ----- ----- -1.175 RESID 34 (G): ----- ----- ----- ----- ----- 0.504 RESID 35 (I): ----- 0.211 ----- ----- ----- -0.911 RESID 36 (F): ----- -0.620 ----- ----- ----- 0.307 RESID 37 (G): ----- ----- ----- ----- ----- 0.368 RESID 38 (R): ----- 0.116 ----- ----- ----- -0.378 RESID 39 (H): ----- 1.446 ----- ----- ----- -0.404 RESID 40 (S): ----- 0.787 ----- ----- ----- 0.696 RESID 41 (G): ----- ----- ----- ----- ----- -0.097 RESID 42 (Q): ----- 0.350 ----- ----- ----- 0.568 RESID 43 (A): ----- -0.320 ----- ----- ----- 0.603 RESID 44 (E): ----- 0.191 ----- ----- ----- -0.247 RESID 45 (G): ----- ----- ----- ----- ----- 0.573 RESID 46 (Y): ----- -0.107 ----- ----- ----- 0.315 RESID 47 (S): ----- 0.032 ----- ----- ----- -0.124 RESID 48 (Y): ----- 0.543 ----- ----- ----- -0.127 RESID 49 (T): ----- 0.233 ----- ----- ----- 2.163 RESID 50 (D): ----- -0.199 ----- ----- ----- -0.137 RESID 51 (A): ----- 0.053 ----- ----- ----- -0.360 RESID 52 (N): ----- -0.266 ----- ----- ----- 0.407 RESID 53 (I): ----- -0.425 ----- ----- ----- 0.361 RESID 54 (K): ----- -0.138 ----- ----- ----- 0.656 RESID 55 (K): ----- -0.317 ----- ----- ----- -0.306 RESID 56 (N): ----- 0.119 ----- ----- ----- -0.669 RESID 57 (V): ----- -0.378 ----- ----- ----- -0.198 RESID 58 (L): ----- -0.570 ----- ----- ----- 0.052 RESID 59 (W): ----- 0.653 ----- ----- ----- -0.351 RESID 60 (D): ----- -0.131 ----- ----- ----- 1.364 RESID 61 (E): ----- -0.538 ----- ----- ----- 1.329 RESID 62 (N): ----- 0.033 ----- ----- ----- -0.228 RESID 63 (N): ----- 0.044 ----- ----- ----- 1.352 RESID 64 (M): ----- ----- ----- ----- ----- 0.106 RESID 65 (S): ----- -0.248 ----- ----- ----- -0.051 RESID 66 (E): ----- -0.411 ----- ----- ----- 0.281 RESID 67 (Y): ----- -0.958 ----- ----- ----- -0.007 RESID 68 (L): ----- 0.035 ----- ----- ----- 0.204 RESID 69 (T): ----- -0.310 ----- ----- ----- -0.363 RESID 70 (N): ----- -0.785 ----- ----- ----- -2.083 RESID 71 (H): ----- -0.843 ----- ----- ----- 1.829 RESID 72 (A): ----- -0.442 ----- ----- ----- -0.529 RESID 73 (K): ----- 0.164 ----- ----- ----- -1.311 RESID 74 (Y): ----- -0.192 ----- ----- ----- -0.777 RESID 75 (I): ----- -0.174 ----- ----- ----- 0.954 RESID 77 (G): ----- ----- ----- ----- ----- 0.610 RESID 78 (T): ----- 0.634 ----- ----- ----- 0.237 RESID 79 (K): ----- 0.133 ----- ----- ----- 0.298 RESID 80 (M): ----- -1.117 ----- ----- ----- -0.883 RESID 81 (A): ----- 0.084 ----- ----- ----- -0.394 RESID 82 (F): ----- 0.004 ----- ----- ----- -2.096 RESID 84 (G): ----- ----- ----- ----- ----- 1.601 RESID 85 (L): ----- ----- ----- ----- ----- 0.252 RESID 86 (K): ----- -0.090 ----- ----- ----- 0.135 RESID 87 (K): ----- 0.343 ----- ----- ----- 0.909 RESID 88 (E): ----- -0.106 ----- ----- ----- 0.479 RESID 89 (K): ----- -0.075 ----- ----- ----- 0.316 RESID 90 (D): ----- -0.445 ----- ----- ----- -1.833 RESID 91 (R): ----- -0.065 ----- ----- ----- -0.179 RESID 92 (N): ----- -0.559 ----- ----- ----- 0.612 RESID 93 (D): ----- -0.291 ----- ----- ----- 1.107 RESID 94 (L): ----- 0.277 ----- ----- ----- 1.317 RESID 95 (I): ----- 0.120 ----- ----- ----- 1.824 RESID 96 (T): ----- -0.110 ----- ----- ----- 0.649 RESID 97 (Y): ----- 0.094 ----- ----- ----- 0.104 RESID 98 (L): ----- -0.332 ----- ----- ----- 0.992 RESID 99 (K): ----- 0.363 ----- ----- ----- 1.560 RESID 100 (K): ----- 0.238 ----- ----- ----- -0.415 RESID 101 (A): ----- 0.590 ----- ----- ----- 1.024 RESID 102 (T): ----- -0.273 ----- ----- ----- 0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.624 ppm Count: 105 Average Difference: 0.142 +/- 0.611 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: 0.884 ppm Count: 99 Average Difference: -0.130 +/- 0.878 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.946 -0.465 RESID -3 (F): H 8.881 8.881 8.529 0.352 RESID -2 (K): HA 3.873 3.873 4.184 -0.311 RESID -2 (K): H 6.768 6.768 8.639 -1.871 RESID 2 (S): HA 4.840 4.840 4.881 -0.041 RESID 2 (S): H 9.588 9.588 8.412 1.176 RESID 3 (A): HA 4.033 4.033 4.399 -0.366 RESID 3 (A): H 7.706 7.706 8.944 -1.238 RESID 4 (K): HA 4.329 4.329 4.065 0.264 RESID 4 (K): H 8.465 8.465 8.619 -0.154 RESID 5 (K): HA 4.155 4.155 4.079 0.076 RESID 5 (K): H 7.893 7.893 8.281 -0.388 RESID 6 (G): H 8.906 8.906 7.779 1.127 RESID 7 (A): HA 2.418 2.418 3.241 -0.823 RESID 7 (A): H 8.157 8.157 8.443 -0.286 RESID 8 (T): HA 3.940 3.940 3.935 0.005 RESID 8 (T): H 7.325 7.325 7.595 -0.270 RESID 9 (L): HA 4.109 4.109 4.055 0.054 RESID 9 (L): H 8.044 8.044 7.473 0.571 RESID 10 (F): HA 4.048 4.048 3.932 0.116 RESID 10 (F): H 8.956 8.956 8.630 0.326 RESID 11 (K): HA 4.018 4.018 3.984 0.034 RESID 11 (K): H 8.433 8.433 8.464 -0.031 RESID 12 (T): HA 4.305 4.305 4.291 0.014 RESID 12 (T): H 8.023 8.023 8.041 -0.018 RESID 13 (R): HA 5.317 5.317 4.526 0.791 RESID 13 (R): H 8.745 8.745 7.436 1.309 RESID 14 (C): HA 5.441 5.441 4.307 1.134 RESID 14 (C): H 8.022 8.022 8.237 -0.215 RESID 15 (L): HA 4.144 4.144 4.268 -0.124 RESID 15 (L): H 7.325 7.325 8.086 -0.761 RESID 16 (Q): HA 4.004 4.004 4.334 -0.330 RESID 16 (Q): H 9.109 9.109 8.255 0.854 RESID 17 (C): HA 4.341 4.341 4.555 -0.214 RESID 17 (C): H 7.154 7.154 7.471 -0.317 RESID 18 (H): HA 3.530 3.530 4.557 -1.027 RESID 18 (H): H 6.626 6.626 8.348 -1.722 RESID 19 (T): HA 4.514 4.514 4.099 0.415 RESID 19 (T): H 7.223 7.223 7.864 -0.641 RESID 20 (V): HA 4.085 4.085 4.437 -0.352 RESID 20 (V): H 8.015 8.015 8.961 -0.946 RESID 21 (E): HA 4.158 4.158 4.259 -0.101 RESID 21 (E): H 8.343 8.343 8.027 0.316 RESID 22 (K): HA 3.149 3.149 3.617 -0.468 RESID 22 (K): H 8.673 8.673 8.080 0.593 RESID 23 (G): H 9.308 9.308 8.267 1.041 RESID 24 (G): H 7.977 7.977 7.750 0.227 RESID 25 (P): HA 4.131 4.131 4.043 0.088 RESID 26 (H): HA 4.261 4.261 4.605 -0.344 RESID 26 (H): H 8.337 8.337 8.347 -0.010 RESID 27 (K): HA 4.197 4.197 4.539 -0.342 RESID 27 (K): H 7.722 7.722 7.947 -0.225 RESID 28 (V): HA 3.969 3.969 3.887 0.082 RESID 28 (V): H 7.175 7.175 8.387 -1.212 RESID 29 (G): H 7.759 7.759 7.575 0.184 RESID 30 (P): HA 3.538 3.538 3.868 -0.330 RESID 31 (N): HA 3.932 3.932 4.731 -0.799 RESID 31 (N): H 10.796 10.796 9.008 1.788 RESID 32 (L): HA 3.935 3.935 4.037 -0.102 RESID 32 (L): H 7.881 7.881 8.378 -0.497 RESID 33 (H): HA 3.866 3.866 4.751 -0.885 RESID 33 (H): H 7.395 7.395 8.517 -1.122 RESID 34 (G): H 9.005 9.005 8.480 0.525 RESID 35 (I): HA 3.968 3.968 3.839 0.129 RESID 35 (I): H 7.217 7.217 7.818 -0.601 RESID 36 (F): HA 4.306 4.306 4.647 -0.341 RESID 36 (F): H 7.890 7.890 7.391 0.499 RESID 37 (G): H 8.792 8.792 8.529 0.263 RESID 38 (R): HA 4.851 4.851 4.559 0.292 RESID 38 (R): H 7.974 7.974 8.064 -0.090 RESID 39 (H): HA 5.616 5.616 4.232 1.384 RESID 39 (H): H 7.894 7.894 8.550 -0.656 RESID 40 (S): HA 5.060 5.060 4.477 0.583 RESID 40 (S): H 8.779 8.779 8.556 0.223 RESID 41 (G): H 8.279 8.279 8.656 -0.377 RESID 42 (Q): HA 4.659 4.659 4.402 0.257 RESID 42 (Q): H 8.725 8.725 8.160 0.565 RESID 43 (A): HA 4.141 4.141 4.150 -0.009 RESID 43 (A): H 8.725 8.725 8.502 0.223 RESID 44 (E): HA 4.281 4.281 4.031 0.250 RESID 44 (E): H 8.863 8.863 8.648 0.215 RESID 45 (G): H 8.861 8.861 8.573 0.287 RESID 46 (Y): HA 4.031 4.031 4.391 -0.360 RESID 46 (Y): H 7.208 7.208 7.129 0.079 RESID 47 (S): HA 4.411 4.411 4.289 0.122 RESID 47 (S): H 7.047 7.047 7.636 -0.589 RESID 48 (Y): HA 5.260 5.260 4.680 0.580 RESID 48 (Y): H 8.290 8.290 8.288 0.002 RESID 49 (T): HA 4.521 4.521 4.235 0.286 RESID 49 (T): H 10.374 10.374 8.516 1.858 RESID 50 (D): HA 4.131 4.131 4.288 -0.157 RESID 50 (D): H 8.689 8.689 8.799 -0.110 RESID 51 (A): HA 3.902 3.902 4.025 -0.123 RESID 51 (A): H 7.709 7.709 8.421 -0.712 RESID 52 (N): HA 4.141 4.141 4.476 -0.335 RESID 52 (N): H 8.285 8.285 7.847 0.438 RESID 53 (I): HA 3.354 3.354 3.713 -0.359 RESID 53 (I): H 7.708 7.708 7.497 0.211 RESID 54 (K): HA 3.874 3.874 3.991 -0.117 RESID 54 (K): H 9.160 9.160 8.522 0.638 RESID 55 (K): HA 3.834 3.834 4.192 -0.358 RESID 55 (K): H 7.484 7.484 7.716 -0.232 RESID 56 (N): HA 4.297 4.297 4.315 -0.018 RESID 56 (N): H 7.052 7.052 7.878 -0.826 RESID 57 (V): HA 3.708 3.708 4.242 -0.534 RESID 57 (V): H 7.420 7.420 8.299 -0.879 RESID 58 (L): HA 3.841 3.841 4.525 -0.684 RESID 58 (L): H 8.346 8.346 8.108 0.238 RESID 59 (W): HA 5.061 5.061 4.516 0.545 RESID 59 (W): H 8.014 8.014 8.433 -0.419 RESID 60 (D): HA 4.982 4.982 5.111 -0.129 RESID 60 (D): H 9.639 9.639 8.301 1.338 RESID 61 (E): HA 3.665 3.665 4.247 -0.582 RESID 61 (E): H 10.320 10.320 8.954 1.366 RESID 62 (N): HA 4.621 4.621 4.553 0.068 RESID 62 (N): H 8.337 8.337 8.323 0.014 RESID 63 (N): HA 4.569 4.569 4.575 -0.006 RESID 63 (N): H 9.641 9.641 8.403 1.238 RESID 64 (M): H 9.001 9.001 8.769 0.232 RESID 65 (S): HA 3.915 3.915 4.162 -0.247 RESID 65 (S): H 7.867 7.867 8.115 -0.248 RESID 66 (E): HA 3.840 3.840 4.308 -0.468 RESID 66 (E): H 7.837 7.837 7.662 0.175 RESID 67 (Y): HA 3.869 3.869 4.607 -0.738 RESID 67 (Y): H 8.463 8.463 8.460 0.003 RESID 68 (L): HA 3.377 3.377 3.664 -0.287 RESID 68 (L): H 8.164 8.164 7.821 0.343 RESID 69 (T): HA 3.811 3.811 4.174 -0.363 RESID 69 (T): H 7.428 7.428 7.639 -0.211 RESID 70 (N): HA 4.317 4.317 5.144 -0.827 RESID 70 (N): H 6.486 6.486 8.687 -2.201 RESID 71 (H): HA 4.215 4.215 4.844 -0.629 RESID 71 (H): H 9.673 9.673 8.736 0.937 RESID 72 (A): HA 3.898 3.898 4.514 -0.616 RESID 72 (A): H 7.763 7.763 7.949 -0.186 RESID 73 (K): HA 4.214 4.214 4.092 0.122 RESID 73 (K): H 7.163 7.163 8.345 -1.182 RESID 74 (Y): HA 4.093 4.093 4.281 -0.188 RESID 74 (Y): H 7.351 7.351 7.992 -0.641 RESID 75 (I): HA 4.103 4.103 4.272 -0.169 RESID 75 (I): H 8.335 8.335 7.091 1.244 RESID 77 (G): H 8.794 8.794 8.476 0.318 RESID 78 (T): HA 4.691 4.691 4.099 0.592 RESID 78 (T): H 8.171 8.171 7.595 0.576 RESID 79 (K): HA 4.293 4.293 4.068 0.225 RESID 79 (K): H 8.790 8.790 8.387 0.403 RESID 80 (M): HA 3.102 3.102 4.196 -1.094 RESID 80 (M): H 7.058 7.058 7.873 -0.815 RESID 81 (A): HA 4.212 4.212 4.155 0.057 RESID 81 (A): H 8.152 8.152 8.566 -0.414 RESID 82 (F): HA 4.369 4.369 4.381 -0.012 RESID 82 (F): H 6.361 6.361 7.944 -1.583 RESID 84 (G): H 8.982 8.982 7.229 1.753 RESID 85 (L): H 8.462 8.462 8.379 0.083 RESID 86 (K): HA 3.968 3.968 4.016 -0.048 RESID 86 (K): H 8.707 8.707 8.686 0.021 RESID 87 (K): HA 4.791 4.791 4.498 0.293 RESID 87 (K): H 8.984 8.984 7.971 1.013 RESID 88 (E): HA 3.847 3.847 3.963 -0.116 RESID 88 (E): H 9.115 9.115 9.097 0.018 RESID 89 (K): HA 3.968 3.968 4.030 -0.062 RESID 89 (K): H 8.809 8.809 8.271 0.538 RESID 90 (D): HA 4.019 4.019 4.466 -0.447 RESID 90 (D): H 6.540 6.540 7.838 -1.298 RESID 91 (R): HA 3.937 3.937 3.955 -0.018 RESID 91 (R): H 7.653 7.653 7.664 -0.011 RESID 92 (N): HA 3.970 3.970 4.233 -0.263 RESID 92 (N): H 8.843 8.843 7.841 1.002 RESID 93 (D): HA 4.262 4.262 4.577 -0.315 RESID 93 (D): H 8.850 8.850 7.611 1.239 RESID 94 (L): HA 4.250 4.250 4.067 0.183 RESID 94 (L): H 8.711 8.711 8.078 0.633 RESID 95 (I): HA 3.653 3.653 3.569 0.084 RESID 95 (I): H 9.304 9.304 8.503 0.801 RESID 96 (T): HA 3.890 3.890 4.038 -0.148 RESID 96 (T): H 8.346 8.346 7.622 0.724 RESID 97 (Y): HA 4.129 4.129 4.066 0.063 RESID 97 (Y): H 8.017 8.017 7.642 0.375 RESID 98 (L): HA 3.360 3.360 3.651 -0.291 RESID 98 (L): H 9.407 9.407 8.108 1.299 RESID 99 (K): HA 3.492 3.492 3.461 0.031 RESID 99 (K): H 8.846 8.846 7.650 1.196 RESID 100 (K): HA 4.123 4.123 3.874 0.249 RESID 100 (K): H 6.661 6.661 7.280 -0.619 RESID 101 (A): HA 3.931 3.931 3.565 0.366 RESID 101 (A): H 8.465 8.465 6.796 1.669 RESID 102 (T): HA 3.967 3.967 4.454 -0.487 RESID 102 (T): H 7.385 7.385 7.201 0.184 N HA C CA CB H RESID -2 (K): ----- -0.311 ----- ----- ----- -1.871 RESID 2 (S): ----- -0.041 ----- ----- ----- 1.176 RESID 3 (A): ----- -0.366 ----- ----- ----- -1.238 RESID 4 (K): ----- 0.264 ----- ----- ----- -0.154 RESID 5 (K): ----- 0.076 ----- ----- ----- -0.388 RESID 6 (G): ----- ----- ----- ----- ----- 1.127 RESID 7 (A): ----- -0.823 ----- ----- ----- -0.286 RESID 8 (T): ----- 0.005 ----- ----- ----- -0.270 RESID 9 (L): ----- 0.054 ----- ----- ----- 0.571 RESID 10 (F): ----- 0.116 ----- ----- ----- 0.326 RESID 11 (K): ----- 0.034 ----- ----- ----- -0.031 RESID 12 (T): ----- 0.014 ----- ----- ----- -0.018 RESID 13 (R): ----- 0.791 ----- ----- ----- 1.309 RESID 14 (C): ----- 1.134 ----- ----- ----- -0.215 RESID 15 (L): ----- -0.124 ----- ----- ----- -0.761 RESID 16 (Q): ----- -0.330 ----- ----- ----- 0.854 RESID 17 (C): ----- -0.214 ----- ----- ----- -0.317 RESID 18 (H): ----- -1.027 ----- ----- ----- -1.722 RESID 19 (T): ----- 0.415 ----- ----- ----- -0.641 RESID 20 (V): ----- -0.352 ----- ----- ----- -0.946 RESID 21 (E): ----- -0.101 ----- ----- ----- 0.316 RESID 22 (K): ----- -0.468 ----- ----- ----- 0.593 RESID 23 (G): ----- ----- ----- ----- ----- 1.041 RESID 24 (G): ----- ----- ----- ----- ----- 0.227 RESID 25 (P): ----- 0.088 ----- ----- ----- ----- RESID 26 (H): ----- -0.344 ----- ----- ----- -0.010 RESID 27 (K): ----- -0.342 ----- ----- ----- -0.225 RESID 28 (V): ----- 0.082 ----- ----- ----- -1.212 RESID 29 (G): ----- ----- ----- ----- ----- 0.184 RESID 30 (P): ----- -0.330 ----- ----- ----- ----- RESID 31 (N): ----- -0.799 ----- ----- ----- 1.788 RESID 32 (L): ----- -0.102 ----- ----- ----- -0.497 RESID 33 (H): ----- -0.885 ----- ----- ----- -1.122 RESID 34 (G): ----- ----- ----- ----- ----- 0.525 RESID 35 (I): ----- 0.129 ----- ----- ----- -0.601 RESID 36 (F): ----- -0.341 ----- ----- ----- 0.499 RESID 37 (G): ----- ----- ----- ----- ----- 0.263 RESID 38 (R): ----- 0.292 ----- ----- ----- -0.090 RESID 39 (H): ----- 1.384 ----- ----- ----- -0.656 RESID 40 (S): ----- 0.583 ----- ----- ----- 0.223 RESID 41 (G): ----- ----- ----- ----- ----- -0.377 RESID 42 (Q): ----- 0.257 ----- ----- ----- 0.565 RESID 43 (A): ----- -0.009 ----- ----- ----- 0.223 RESID 44 (E): ----- 0.250 ----- ----- ----- 0.215 RESID 45 (G): ----- ----- ----- ----- ----- 0.287 RESID 46 (Y): ----- -0.360 ----- ----- ----- 0.079 RESID 47 (S): ----- 0.122 ----- ----- ----- -0.589 RESID 48 (Y): ----- 0.580 ----- ----- ----- 0.002 RESID 49 (T): ----- 0.286 ----- ----- ----- 1.858 RESID 50 (D): ----- -0.157 ----- ----- ----- -0.110 RESID 51 (A): ----- -0.123 ----- ----- ----- -0.712 RESID 52 (N): ----- -0.335 ----- ----- ----- 0.438 RESID 53 (I): ----- -0.359 ----- ----- ----- 0.211 RESID 54 (K): ----- -0.117 ----- ----- ----- 0.638 RESID 55 (K): ----- -0.358 ----- ----- ----- -0.232 RESID 56 (N): ----- -0.018 ----- ----- ----- -0.826 RESID 57 (V): ----- -0.534 ----- ----- ----- -0.879 RESID 58 (L): ----- -0.684 ----- ----- ----- 0.238 RESID 59 (W): ----- 0.545 ----- ----- ----- -0.419 RESID 60 (D): ----- -0.129 ----- ----- ----- 1.338 RESID 61 (E): ----- -0.582 ----- ----- ----- 1.366 RESID 62 (N): ----- 0.068 ----- ----- ----- 0.014 RESID 63 (N): ----- -0.006 ----- ----- ----- 1.238 RESID 64 (M): ----- ----- ----- ----- ----- 0.232 RESID 65 (S): ----- -0.247 ----- ----- ----- -0.248 RESID 66 (E): ----- -0.468 ----- ----- ----- 0.175 RESID 67 (Y): ----- -0.738 ----- ----- ----- 0.003 RESID 68 (L): ----- -0.287 ----- ----- ----- 0.343 RESID 69 (T): ----- -0.363 ----- ----- ----- -0.211 RESID 70 (N): ----- -0.827 ----- ----- ----- -2.201 RESID 71 (H): ----- -0.629 ----- ----- ----- 0.937 RESID 72 (A): ----- -0.616 ----- ----- ----- -0.186 RESID 73 (K): ----- 0.122 ----- ----- ----- -1.182 RESID 74 (Y): ----- -0.188 ----- ----- ----- -0.641 RESID 75 (I): ----- -0.169 ----- ----- ----- 1.244 RESID 77 (G): ----- ----- ----- ----- ----- 0.318 RESID 78 (T): ----- 0.592 ----- ----- ----- 0.576 RESID 79 (K): ----- 0.225 ----- ----- ----- 0.403 RESID 80 (M): ----- -1.094 ----- ----- ----- -0.815 RESID 81 (A): ----- 0.057 ----- ----- ----- -0.414 RESID 82 (F): ----- -0.012 ----- ----- ----- -1.583 RESID 84 (G): ----- ----- ----- ----- ----- 1.753 RESID 85 (L): ----- ----- ----- ----- ----- 0.083 RESID 86 (K): ----- -0.048 ----- ----- ----- 0.021 RESID 87 (K): ----- 0.293 ----- ----- ----- 1.013 RESID 88 (E): ----- -0.116 ----- ----- ----- 0.018 RESID 89 (K): ----- -0.062 ----- ----- ----- 0.538 RESID 90 (D): ----- -0.447 ----- ----- ----- -1.298 RESID 91 (R): ----- -0.018 ----- ----- ----- -0.011 RESID 92 (N): ----- -0.263 ----- ----- ----- 1.002 RESID 93 (D): ----- -0.315 ----- ----- ----- 1.239 RESID 94 (L): ----- 0.183 ----- ----- ----- 0.633 RESID 95 (I): ----- 0.084 ----- ----- ----- 0.801 RESID 96 (T): ----- -0.148 ----- ----- ----- 0.724 RESID 97 (Y): ----- 0.063 ----- ----- ----- 0.375 RESID 98 (L): ----- -0.291 ----- ----- ----- 1.299 RESID 99 (K): ----- 0.031 ----- ----- ----- 1.196 RESID 100 (K): ----- 0.249 ----- ----- ----- -0.619 RESID 101 (A): ----- 0.366 ----- ----- ----- 1.669 RESID 102 (T): ----- -0.487 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.603 ppm Count: 105 Average Difference: 0.143 +/- 0.588 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: 0.828 ppm Count: 99 Average Difference: -0.101 +/- 0.826 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.783 -0.302 RESID -3 (F): H 8.881 8.881 8.625 0.256 RESID -2 (K): HA 3.873 3.873 4.207 -0.334 RESID -2 (K): H 6.768 6.768 8.669 -1.901 RESID 2 (S): HA 4.840 4.840 4.822 0.018 RESID 2 (S): H 9.588 9.588 8.488 1.100 RESID 3 (A): HA 4.033 4.033 4.329 -0.296 RESID 3 (A): H 7.706 7.706 8.972 -1.266 RESID 4 (K): HA 4.329 4.329 4.087 0.242 RESID 4 (K): H 8.465 8.465 8.619 -0.154 RESID 5 (K): HA 4.155 4.155 4.078 0.077 RESID 5 (K): H 7.893 7.893 8.285 -0.392 RESID 6 (G): H 8.906 8.906 7.867 1.039 RESID 7 (A): HA 2.418 2.418 3.178 -0.760 RESID 7 (A): H 8.157 8.157 8.439 -0.282 RESID 8 (T): HA 3.940 3.940 3.973 -0.033 RESID 8 (T): H 7.325 7.325 7.809 -0.484 RESID 9 (L): HA 4.109 4.109 4.029 0.080 RESID 9 (L): H 8.044 8.044 7.575 0.469 RESID 10 (F): HA 4.048 4.048 4.024 0.024 RESID 10 (F): H 8.956 8.956 8.729 0.227 RESID 11 (K): HA 4.018 4.018 4.190 -0.172 RESID 11 (K): H 8.433 8.433 8.638 -0.205 RESID 12 (T): HA 4.305 4.305 4.426 -0.121 RESID 12 (T): H 8.023 8.023 7.982 0.041 RESID 13 (R): HA 5.317 5.317 4.563 0.754 RESID 13 (R): H 8.745 8.745 7.488 1.257 RESID 14 (C): HA 5.441 5.441 4.450 0.991 RESID 14 (C): H 8.022 8.022 8.192 -0.170 RESID 15 (L): HA 4.144 4.144 4.009 0.135 RESID 15 (L): H 7.325 7.325 7.718 -0.393 RESID 16 (Q): HA 4.004 4.004 4.022 -0.018 RESID 16 (Q): H 9.109 9.109 8.254 0.855 RESID 17 (C): HA 4.341 4.341 4.654 -0.313 RESID 17 (C): H 7.154 7.154 7.762 -0.608 RESID 18 (H): HA 3.530 3.530 4.645 -1.115 RESID 18 (H): H 6.626 6.626 8.541 -1.915 RESID 19 (T): HA 4.514 4.514 4.129 0.385 RESID 19 (T): H 7.223 7.223 7.796 -0.573 RESID 20 (V): HA 4.085 4.085 4.288 -0.203 RESID 20 (V): H 8.015 8.015 8.739 -0.724 RESID 21 (E): HA 4.158 4.158 4.210 -0.052 RESID 21 (E): H 8.343 8.343 7.972 0.371 RESID 22 (K): HA 3.149 3.149 3.700 -0.551 RESID 22 (K): H 8.673 8.673 7.977 0.696 RESID 23 (G): H 9.308 9.308 8.513 0.795 RESID 24 (G): H 7.977 7.977 7.713 0.264 RESID 25 (P): HA 4.131 4.131 4.282 -0.151 RESID 26 (H): HA 4.261 4.261 4.224 0.037 RESID 26 (H): H 8.337 8.337 8.432 -0.095 RESID 27 (K): HA 4.197 4.197 3.966 0.231 RESID 27 (K): H 7.722 7.722 7.924 -0.202 RESID 28 (V): HA 3.969 3.969 4.023 -0.054 RESID 28 (V): H 7.175 7.175 8.432 -1.257 RESID 29 (G): H 7.759 7.759 7.683 0.076 RESID 30 (P): HA 3.538 3.538 4.091 -0.553 RESID 31 (N): HA 3.932 3.932 4.660 -0.728 RESID 31 (N): H 10.796 10.796 8.978 1.818 RESID 32 (L): HA 3.935 3.935 4.043 -0.108 RESID 32 (L): H 7.881 7.881 8.461 -0.580 RESID 33 (H): HA 3.866 3.866 4.765 -0.899 RESID 33 (H): H 7.395 7.395 8.498 -1.103 RESID 34 (G): H 9.005 9.005 8.566 0.439 RESID 35 (I): HA 3.968 3.968 3.692 0.276 RESID 35 (I): H 7.217 7.217 7.922 -0.705 RESID 36 (F): HA 4.306 4.306 4.674 -0.368 RESID 36 (F): H 7.890 7.890 7.682 0.208 RESID 37 (G): H 8.792 8.792 8.577 0.215 RESID 38 (R): HA 4.851 4.851 4.598 0.253 RESID 38 (R): H 7.974 7.974 8.319 -0.345 RESID 39 (H): HA 5.616 5.616 4.213 1.403 RESID 39 (H): H 7.894 7.894 8.275 -0.381 RESID 40 (S): HA 5.060 5.060 4.408 0.652 RESID 40 (S): H 8.779 8.779 8.053 0.726 RESID 41 (G): H 8.279 8.279 8.542 -0.263 RESID 42 (Q): HA 4.659 4.659 4.319 0.340 RESID 42 (Q): H 8.725 8.725 8.198 0.527 RESID 43 (A): HA 4.141 4.141 4.474 -0.333 RESID 43 (A): H 8.725 8.725 8.191 0.534 RESID 44 (E): HA 4.281 4.281 4.106 0.175 RESID 44 (E): H 8.863 8.863 9.133 -0.270 RESID 45 (G): H 8.861 8.861 8.127 0.734 RESID 46 (Y): HA 4.031 4.031 4.047 -0.016 RESID 46 (Y): H 7.208 7.208 6.967 0.241 RESID 47 (S): HA 4.411 4.411 4.456 -0.045 RESID 47 (S): H 7.047 7.047 7.163 -0.116 RESID 48 (Y): HA 5.260 5.260 4.620 0.640 RESID 48 (Y): H 8.290 8.290 8.377 -0.087 RESID 49 (T): HA 4.521 4.521 4.172 0.349 RESID 49 (T): H 10.374 10.374 8.623 1.751 RESID 50 (D): HA 4.131 4.131 4.247 -0.116 RESID 50 (D): H 8.689 8.689 7.788 0.901 RESID 51 (A): HA 3.902 3.902 4.070 -0.168 RESID 51 (A): H 7.709 7.709 8.338 -0.629 RESID 52 (N): HA 4.141 4.141 4.465 -0.324 RESID 52 (N): H 8.285 8.285 8.775 -0.490 RESID 53 (I): HA 3.354 3.354 3.833 -0.479 RESID 53 (I): H 7.708 7.708 7.895 -0.187 RESID 54 (K): HA 3.874 3.874 4.000 -0.126 RESID 54 (K): H 9.160 9.160 8.249 0.911 RESID 55 (K): HA 3.834 3.834 4.074 -0.240 RESID 55 (K): H 7.484 7.484 7.547 -0.063 RESID 56 (N): HA 4.297 4.297 4.150 0.147 RESID 56 (N): H 7.052 7.052 7.881 -0.829 RESID 57 (V): HA 3.708 3.708 4.244 -0.536 RESID 57 (V): H 7.420 7.420 7.258 0.162 RESID 58 (L): HA 3.841 3.841 4.544 -0.703 RESID 58 (L): H 8.346 8.346 8.255 0.091 RESID 59 (W): HA 5.061 5.061 4.503 0.558 RESID 59 (W): H 8.014 8.014 8.426 -0.412 RESID 60 (D): HA 4.982 4.982 5.127 -0.145 RESID 60 (D): H 9.639 9.639 8.258 1.381 RESID 61 (E): HA 3.665 3.665 4.110 -0.445 RESID 61 (E): H 10.320 10.320 8.888 1.432 RESID 62 (N): HA 4.621 4.621 4.512 0.109 RESID 62 (N): H 8.337 8.337 8.462 -0.125 RESID 63 (N): HA 4.569 4.569 4.591 -0.022 RESID 63 (N): H 9.641 9.641 9.547 0.094 RESID 64 (M): H 9.001 9.001 8.563 0.438 RESID 65 (S): HA 3.915 3.915 4.084 -0.169 RESID 65 (S): H 7.867 7.867 7.853 0.014 RESID 66 (E): HA 3.840 3.840 4.230 -0.390 RESID 66 (E): H 7.837 7.837 7.735 0.102 RESID 67 (Y): HA 3.869 3.869 4.601 -0.732 RESID 67 (Y): H 8.463 8.463 8.114 0.349 RESID 68 (L): HA 3.377 3.377 3.704 -0.327 RESID 68 (L): H 8.164 8.164 7.925 0.239 RESID 69 (T): HA 3.811 3.811 4.126 -0.315 RESID 69 (T): H 7.428 7.428 8.029 -0.601 RESID 70 (N): HA 4.317 4.317 4.970 -0.653 RESID 70 (N): H 6.486 6.486 8.505 -2.019 RESID 71 (H): HA 4.215 4.215 5.040 -0.825 RESID 71 (H): H 9.673 9.673 8.090 1.583 RESID 72 (A): HA 3.898 3.898 4.207 -0.309 RESID 72 (A): H 7.763 7.763 8.405 -0.642 RESID 73 (K): HA 4.214 4.214 4.129 0.085 RESID 73 (K): H 7.163 7.163 8.520 -1.357 RESID 74 (Y): HA 4.093 4.093 4.279 -0.186 RESID 74 (Y): H 7.351 7.351 7.885 -0.534 RESID 75 (I): HA 4.103 4.103 4.293 -0.190 RESID 75 (I): H 8.335 8.335 7.151 1.184 RESID 77 (G): H 8.794 8.794 8.704 0.090 RESID 78 (T): HA 4.691 4.691 4.174 0.517 RESID 78 (T): H 8.171 8.171 7.827 0.344 RESID 79 (K): HA 4.293 4.293 4.624 -0.331 RESID 79 (K): H 8.790 8.790 8.412 0.378 RESID 80 (M): HA 3.102 3.102 4.767 -1.665 RESID 80 (M): H 7.058 7.058 8.813 -1.755 RESID 81 (A): HA 4.212 4.212 4.195 0.017 RESID 81 (A): H 8.152 8.152 8.713 -0.561 RESID 82 (F): HA 4.369 4.369 4.102 0.267 RESID 82 (F): H 6.361 6.361 7.970 -1.609 RESID 84 (G): H 8.982 8.982 8.060 0.922 RESID 85 (L): H 8.462 8.462 8.493 -0.031 RESID 86 (K): HA 3.968 3.968 4.066 -0.098 RESID 86 (K): H 8.707 8.707 8.421 0.286 RESID 87 (K): HA 4.791 4.791 4.425 0.366 RESID 87 (K): H 8.984 8.984 8.018 0.966 RESID 88 (E): HA 3.847 3.847 3.955 -0.108 RESID 88 (E): H 9.115 9.115 8.584 0.531 RESID 89 (K): HA 3.968 3.968 4.065 -0.097 RESID 89 (K): H 8.809 8.809 8.524 0.285 RESID 90 (D): HA 4.019 4.019 4.477 -0.458 RESID 90 (D): H 6.540 6.540 8.372 -1.832 RESID 91 (R): HA 3.937 3.937 3.992 -0.055 RESID 91 (R): H 7.653 7.653 7.873 -0.220 RESID 92 (N): HA 3.970 3.970 4.523 -0.553 RESID 92 (N): H 8.843 8.843 8.197 0.646 RESID 93 (D): HA 4.262 4.262 4.536 -0.274 RESID 93 (D): H 8.850 8.850 7.681 1.169 RESID 94 (L): HA 4.250 4.250 4.043 0.207 RESID 94 (L): H 8.711 8.711 7.245 1.466 RESID 95 (I): HA 3.653 3.653 3.467 0.186 RESID 95 (I): H 9.304 9.304 7.118 2.186 RESID 96 (T): HA 3.890 3.890 4.074 -0.184 RESID 96 (T): H 8.346 8.346 7.728 0.618 RESID 97 (Y): HA 4.129 4.129 4.046 0.083 RESID 97 (Y): H 8.017 8.017 7.978 0.039 RESID 98 (L): HA 3.360 3.360 3.840 -0.480 RESID 98 (L): H 9.407 9.407 8.294 1.113 RESID 99 (K): HA 3.492 3.492 3.390 0.102 RESID 99 (K): H 8.846 8.846 7.384 1.462 RESID 100 (K): HA 4.123 4.123 3.868 0.255 RESID 100 (K): H 6.661 6.661 7.248 -0.587 RESID 101 (A): HA 3.931 3.931 3.708 0.223 RESID 101 (A): H 8.465 8.465 6.938 1.527 RESID 102 (T): HA 3.967 3.967 4.182 -0.215 RESID 102 (T): H 7.385 7.385 7.375 0.010 N HA C CA CB H RESID -2 (K): ----- -0.334 ----- ----- ----- -1.901 RESID 2 (S): ----- 0.018 ----- ----- ----- 1.100 RESID 3 (A): ----- -0.296 ----- ----- ----- -1.266 RESID 4 (K): ----- 0.242 ----- ----- ----- -0.154 RESID 5 (K): ----- 0.077 ----- ----- ----- -0.392 RESID 6 (G): ----- ----- ----- ----- ----- 1.039 RESID 7 (A): ----- -0.760 ----- ----- ----- -0.282 RESID 8 (T): ----- -0.033 ----- ----- ----- -0.484 RESID 9 (L): ----- 0.080 ----- ----- ----- 0.469 RESID 10 (F): ----- 0.024 ----- ----- ----- 0.227 RESID 11 (K): ----- -0.172 ----- ----- ----- -0.205 RESID 12 (T): ----- -0.121 ----- ----- ----- 0.041 RESID 13 (R): ----- 0.754 ----- ----- ----- 1.257 RESID 14 (C): ----- 0.991 ----- ----- ----- -0.170 RESID 15 (L): ----- 0.135 ----- ----- ----- -0.393 RESID 16 (Q): ----- -0.018 ----- ----- ----- 0.855 RESID 17 (C): ----- -0.313 ----- ----- ----- -0.608 RESID 18 (H): ----- -1.115 ----- ----- ----- -1.915 RESID 19 (T): ----- 0.385 ----- ----- ----- -0.573 RESID 20 (V): ----- -0.203 ----- ----- ----- -0.724 RESID 21 (E): ----- -0.052 ----- ----- ----- 0.371 RESID 22 (K): ----- -0.551 ----- ----- ----- 0.696 RESID 23 (G): ----- ----- ----- ----- ----- 0.795 RESID 24 (G): ----- ----- ----- ----- ----- 0.264 RESID 25 (P): ----- -0.151 ----- ----- ----- ----- RESID 26 (H): ----- 0.037 ----- ----- ----- -0.095 RESID 27 (K): ----- 0.231 ----- ----- ----- -0.202 RESID 28 (V): ----- -0.054 ----- ----- ----- -1.257 RESID 29 (G): ----- ----- ----- ----- ----- 0.076 RESID 30 (P): ----- -0.553 ----- ----- ----- ----- RESID 31 (N): ----- -0.728 ----- ----- ----- 1.818 RESID 32 (L): ----- -0.108 ----- ----- ----- -0.580 RESID 33 (H): ----- -0.899 ----- ----- ----- -1.103 RESID 34 (G): ----- ----- ----- ----- ----- 0.439 RESID 35 (I): ----- 0.276 ----- ----- ----- -0.705 RESID 36 (F): ----- -0.368 ----- ----- ----- 0.208 RESID 37 (G): ----- ----- ----- ----- ----- 0.215 RESID 38 (R): ----- 0.253 ----- ----- ----- -0.345 RESID 39 (H): ----- 1.403 ----- ----- ----- -0.381 RESID 40 (S): ----- 0.652 ----- ----- ----- 0.726 RESID 41 (G): ----- ----- ----- ----- ----- -0.263 RESID 42 (Q): ----- 0.340 ----- ----- ----- 0.527 RESID 43 (A): ----- -0.333 ----- ----- ----- 0.534 RESID 44 (E): ----- 0.175 ----- ----- ----- -0.270 RESID 45 (G): ----- ----- ----- ----- ----- 0.734 RESID 46 (Y): ----- -0.016 ----- ----- ----- 0.241 RESID 47 (S): ----- -0.045 ----- ----- ----- -0.116 RESID 48 (Y): ----- 0.640 ----- ----- ----- -0.087 RESID 49 (T): ----- 0.349 ----- ----- ----- 1.751 RESID 50 (D): ----- -0.116 ----- ----- ----- 0.901 RESID 51 (A): ----- -0.168 ----- ----- ----- -0.629 RESID 52 (N): ----- -0.324 ----- ----- ----- -0.490 RESID 53 (I): ----- -0.479 ----- ----- ----- -0.187 RESID 54 (K): ----- -0.126 ----- ----- ----- 0.911 RESID 55 (K): ----- -0.240 ----- ----- ----- -0.063 RESID 56 (N): ----- 0.147 ----- ----- ----- -0.829 RESID 57 (V): ----- -0.536 ----- ----- ----- 0.162 RESID 58 (L): ----- -0.703 ----- ----- ----- 0.091 RESID 59 (W): ----- 0.558 ----- ----- ----- -0.412 RESID 60 (D): ----- -0.145 ----- ----- ----- 1.381 RESID 61 (E): ----- -0.445 ----- ----- ----- 1.432 RESID 62 (N): ----- 0.109 ----- ----- ----- -0.125 RESID 63 (N): ----- -0.022 ----- ----- ----- 0.094 RESID 64 (M): ----- ----- ----- ----- ----- 0.438 RESID 65 (S): ----- -0.169 ----- ----- ----- 0.014 RESID 66 (E): ----- -0.390 ----- ----- ----- 0.102 RESID 67 (Y): ----- -0.732 ----- ----- ----- 0.349 RESID 68 (L): ----- -0.327 ----- ----- ----- 0.239 RESID 69 (T): ----- -0.315 ----- ----- ----- -0.601 RESID 70 (N): ----- -0.653 ----- ----- ----- -2.019 RESID 71 (H): ----- -0.825 ----- ----- ----- 1.583 RESID 72 (A): ----- -0.309 ----- ----- ----- -0.642 RESID 73 (K): ----- 0.085 ----- ----- ----- -1.357 RESID 74 (Y): ----- -0.186 ----- ----- ----- -0.534 RESID 75 (I): ----- -0.190 ----- ----- ----- 1.184 RESID 77 (G): ----- ----- ----- ----- ----- 0.090 RESID 78 (T): ----- 0.517 ----- ----- ----- 0.344 RESID 79 (K): ----- -0.331 ----- ----- ----- 0.378 RESID 80 (M): ----- -1.665 ----- ----- ----- -1.755 RESID 81 (A): ----- 0.017 ----- ----- ----- -0.561 RESID 82 (F): ----- 0.267 ----- ----- ----- -1.609 RESID 84 (G): ----- ----- ----- ----- ----- 0.922 RESID 85 (L): ----- ----- ----- ----- ----- -0.031 RESID 86 (K): ----- -0.098 ----- ----- ----- 0.286 RESID 87 (K): ----- 0.366 ----- ----- ----- 0.966 RESID 88 (E): ----- -0.108 ----- ----- ----- 0.531 RESID 89 (K): ----- -0.097 ----- ----- ----- 0.285 RESID 90 (D): ----- -0.458 ----- ----- ----- -1.832 RESID 91 (R): ----- -0.055 ----- ----- ----- -0.220 RESID 92 (N): ----- -0.553 ----- ----- ----- 0.646 RESID 93 (D): ----- -0.274 ----- ----- ----- 1.169 RESID 94 (L): ----- 0.207 ----- ----- ----- 1.466 RESID 95 (I): ----- 0.186 ----- ----- ----- 2.186 RESID 96 (T): ----- -0.184 ----- ----- ----- 0.618 RESID 97 (Y): ----- 0.083 ----- ----- ----- 0.039 RESID 98 (L): ----- -0.480 ----- ----- ----- 1.113 RESID 99 (K): ----- 0.102 ----- ----- ----- 1.462 RESID 100 (K): ----- 0.255 ----- ----- ----- -0.587 RESID 101 (A): ----- 0.223 ----- ----- ----- 1.527 RESID 102 (T): ----- -0.215 ----- ----- ----- 0.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.605 ppm Count: 105 Average Difference: 0.150 +/- 0.589 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: 0.871 ppm Count: 99 Average Difference: -0.087 +/- 0.871 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.806 -0.325 RESID -3 (F): H 8.881 8.881 8.478 0.403 RESID -2 (K): HA 3.873 3.873 4.204 -0.331 RESID -2 (K): H 6.768 6.768 8.695 -1.927 RESID 2 (S): HA 4.840 4.840 4.758 0.082 RESID 2 (S): H 9.588 9.588 8.374 1.214 RESID 3 (A): HA 4.033 4.033 4.317 -0.284 RESID 3 (A): H 7.706 7.706 9.015 -1.309 RESID 4 (K): HA 4.329 4.329 4.016 0.313 RESID 4 (K): H 8.465 8.465 7.983 0.482 RESID 5 (K): HA 4.155 4.155 4.068 0.087 RESID 5 (K): H 7.893 7.893 7.796 0.097 RESID 6 (G): H 8.906 8.906 7.797 1.109 RESID 7 (A): HA 2.418 2.418 3.065 -0.647 RESID 7 (A): H 8.157 8.157 8.405 -0.248 RESID 8 (T): HA 3.940 3.940 3.921 0.019 RESID 8 (T): H 7.325 7.325 7.733 -0.408 RESID 9 (L): HA 4.109 4.109 4.103 0.006 RESID 9 (L): H 8.044 8.044 7.609 0.435 RESID 10 (F): HA 4.048 4.048 3.973 0.075 RESID 10 (F): H 8.956 8.956 8.576 0.380 RESID 11 (K): HA 4.018 4.018 4.035 -0.017 RESID 11 (K): H 8.433 8.433 8.602 -0.169 RESID 12 (T): HA 4.305 4.305 4.255 0.050 RESID 12 (T): H 8.023 8.023 8.041 -0.018 RESID 13 (R): HA 5.317 5.317 4.599 0.718 RESID 13 (R): H 8.745 8.745 7.532 1.213 RESID 14 (C): HA 5.441 5.441 4.286 1.155 RESID 14 (C): H 8.022 8.022 8.600 -0.578 RESID 15 (L): HA 4.144 4.144 4.183 -0.039 RESID 15 (L): H 7.325 7.325 7.782 -0.457 RESID 16 (Q): HA 4.004 4.004 4.037 -0.033 RESID 16 (Q): H 9.109 9.109 8.383 0.726 RESID 17 (C): HA 4.341 4.341 4.465 -0.124 RESID 17 (C): H 7.154 7.154 7.431 -0.277 RESID 18 (H): HA 3.530 3.530 4.699 -1.169 RESID 18 (H): H 6.626 6.626 8.177 -1.551 RESID 19 (T): HA 4.514 4.514 4.046 0.468 RESID 19 (T): H 7.223 7.223 8.426 -1.203 RESID 20 (V): HA 4.085 4.085 3.770 0.315 RESID 20 (V): H 8.015 8.015 8.166 -0.151 RESID 21 (E): HA 4.158 4.158 4.349 -0.191 RESID 21 (E): H 8.343 8.343 7.822 0.521 RESID 22 (K): HA 3.149 3.149 3.583 -0.434 RESID 22 (K): H 8.673 8.673 8.007 0.666 RESID 23 (G): H 9.308 9.308 8.743 0.565 RESID 24 (G): H 7.977 7.977 8.136 -0.159 RESID 25 (P): HA 4.131 4.131 4.134 -0.003 RESID 26 (H): HA 4.261 4.261 4.676 -0.415 RESID 26 (H): H 8.337 8.337 8.509 -0.172 RESID 27 (K): HA 4.197 4.197 4.544 -0.347 RESID 27 (K): H 7.722 7.722 7.851 -0.129 RESID 28 (V): HA 3.969 3.969 3.949 0.020 RESID 28 (V): H 7.175 7.175 8.457 -1.282 RESID 29 (G): H 7.759 7.759 7.561 0.198 RESID 30 (P): HA 3.538 3.538 4.007 -0.469 RESID 31 (N): HA 3.932 3.932 4.422 -0.490 RESID 31 (N): H 10.796 10.796 8.776 2.020 RESID 32 (L): HA 3.935 3.935 4.009 -0.074 RESID 32 (L): H 7.881 7.881 8.461 -0.580 RESID 33 (H): HA 3.866 3.866 4.771 -0.905 RESID 33 (H): H 7.395 7.395 8.276 -0.881 RESID 34 (G): H 9.005 9.005 8.444 0.560 RESID 35 (I): HA 3.968 3.968 3.725 0.243 RESID 35 (I): H 7.217 7.217 7.933 -0.716 RESID 36 (F): HA 4.306 4.306 4.627 -0.321 RESID 36 (F): H 7.890 7.890 7.777 0.113 RESID 37 (G): H 8.792 8.792 8.215 0.577 RESID 38 (R): HA 4.851 4.851 3.899 0.952 RESID 38 (R): H 7.974 7.974 8.526 -0.552 RESID 39 (H): HA 5.616 5.616 4.486 1.130 RESID 39 (H): H 7.894 7.894 8.264 -0.370 RESID 40 (S): HA 5.060 5.060 4.541 0.519 RESID 40 (S): H 8.779 8.779 7.979 0.800 RESID 41 (G): H 8.279 8.279 8.376 -0.097 RESID 42 (Q): HA 4.659 4.659 4.383 0.276 RESID 42 (Q): H 8.725 8.725 8.243 0.482 RESID 43 (A): HA 4.141 4.141 4.455 -0.314 RESID 43 (A): H 8.725 8.725 7.977 0.748 RESID 44 (E): HA 4.281 4.281 4.127 0.154 RESID 44 (E): H 8.863 8.863 9.045 -0.182 RESID 45 (G): H 8.861 8.861 8.011 0.850 RESID 46 (Y): HA 4.031 4.031 4.056 -0.025 RESID 46 (Y): H 7.208 7.208 6.638 0.570 RESID 47 (S): HA 4.411 4.411 4.472 -0.061 RESID 47 (S): H 7.047 7.047 7.126 -0.079 RESID 48 (Y): HA 5.260 5.260 4.702 0.558 RESID 48 (Y): H 8.290 8.290 8.499 -0.209 RESID 49 (T): HA 4.521 4.521 4.263 0.258 RESID 49 (T): H 10.374 10.374 8.360 2.014 RESID 50 (D): HA 4.131 4.131 4.327 -0.196 RESID 50 (D): H 8.689 8.689 8.860 -0.171 RESID 51 (A): HA 3.902 3.902 4.048 -0.146 RESID 51 (A): H 7.709 7.709 8.397 -0.688 RESID 52 (N): HA 4.141 4.141 4.500 -0.359 RESID 52 (N): H 8.285 8.285 7.810 0.475 RESID 53 (I): HA 3.354 3.354 3.742 -0.388 RESID 53 (I): H 7.708 7.708 7.634 0.074 RESID 54 (K): HA 3.874 3.874 4.011 -0.137 RESID 54 (K): H 9.160 9.160 8.572 0.588 RESID 55 (K): HA 3.834 3.834 4.088 -0.254 RESID 55 (K): H 7.484 7.484 7.748 -0.264 RESID 56 (N): HA 4.297 4.297 4.242 0.055 RESID 56 (N): H 7.052 7.052 7.933 -0.881 RESID 57 (V): HA 3.708 3.708 4.176 -0.468 RESID 57 (V): H 7.420 7.420 7.309 0.111 RESID 58 (L): HA 3.841 3.841 4.531 -0.690 RESID 58 (L): H 8.346 8.346 8.093 0.253 RESID 59 (W): HA 5.061 5.061 4.524 0.537 RESID 59 (W): H 8.014 8.014 8.331 -0.317 RESID 60 (D): HA 4.982 4.982 5.089 -0.107 RESID 60 (D): H 9.639 9.639 8.433 1.206 RESID 61 (E): HA 3.665 3.665 4.233 -0.568 RESID 61 (E): H 10.320 10.320 8.935 1.385 RESID 62 (N): HA 4.621 4.621 4.574 0.047 RESID 62 (N): H 8.337 8.337 8.730 -0.393 RESID 63 (N): HA 4.569 4.569 4.607 -0.038 RESID 63 (N): H 9.641 9.641 8.244 1.397 RESID 64 (M): H 9.001 9.001 8.588 0.413 RESID 65 (S): HA 3.915 3.915 4.036 -0.121 RESID 65 (S): H 7.867 7.867 7.883 -0.016 RESID 66 (E): HA 3.840 3.840 4.263 -0.423 RESID 66 (E): H 7.837 7.837 7.659 0.178 RESID 67 (Y): HA 3.869 3.869 2.782 1.087 RESID 67 (Y): H 8.463 8.463 8.138 0.325 RESID 68 (L): HA 3.377 3.377 3.812 -0.435 RESID 68 (L): H 8.164 8.164 7.487 0.677 RESID 69 (T): HA 3.811 3.811 4.029 -0.218 RESID 69 (T): H 7.428 7.428 7.729 -0.301 RESID 70 (N): HA 4.317 4.317 4.882 -0.565 RESID 70 (N): H 6.486 6.486 7.850 -1.364 RESID 71 (H): HA 4.215 4.215 5.124 -0.909 RESID 71 (H): H 9.673 9.673 8.716 0.957 RESID 72 (A): HA 3.898 3.898 4.386 -0.488 RESID 72 (A): H 7.763 7.763 8.542 -0.779 RESID 73 (K): HA 4.214 4.214 4.085 0.129 RESID 73 (K): H 7.163 7.163 8.422 -1.259 RESID 74 (Y): HA 4.093 4.093 4.272 -0.179 RESID 74 (Y): H 7.351 7.351 7.986 -0.635 RESID 75 (I): HA 4.103 4.103 4.122 -0.019 RESID 75 (I): H 8.335 8.335 7.275 1.060 RESID 77 (G): H 8.794 8.794 8.705 0.089 RESID 78 (T): HA 4.691 4.691 3.958 0.733 RESID 78 (T): H 8.171 8.171 7.741 0.430 RESID 79 (K): HA 4.293 4.293 3.996 0.297 RESID 79 (K): H 8.790 8.790 8.247 0.543 RESID 80 (M): HA 3.102 3.102 4.671 -1.569 RESID 80 (M): H 7.058 7.058 8.348 -1.290 RESID 81 (A): HA 4.212 4.212 4.125 0.087 RESID 81 (A): H 8.152 8.152 8.750 -0.598 RESID 82 (F): HA 4.369 4.369 4.070 0.299 RESID 82 (F): H 6.361 6.361 8.054 -1.693 RESID 84 (G): H 8.982 8.982 7.969 1.013 RESID 85 (L): H 8.462 8.462 8.380 0.082 RESID 86 (K): HA 3.968 3.968 4.026 -0.058 RESID 86 (K): H 8.707 8.707 8.667 0.040 RESID 87 (K): HA 4.791 4.791 4.433 0.358 RESID 87 (K): H 8.984 8.984 8.027 0.957 RESID 88 (E): HA 3.847 3.847 3.946 -0.099 RESID 88 (E): H 9.115 9.115 8.640 0.475 RESID 89 (K): HA 3.968 3.968 4.028 -0.060 RESID 89 (K): H 8.809 8.809 8.487 0.322 RESID 90 (D): HA 4.019 4.019 4.438 -0.419 RESID 90 (D): H 6.540 6.540 8.435 -1.895 RESID 91 (R): HA 3.937 3.937 3.925 0.012 RESID 91 (R): H 7.653 7.653 7.942 -0.289 RESID 92 (N): HA 3.970 3.970 4.480 -0.510 RESID 92 (N): H 8.843 8.843 7.940 0.903 RESID 93 (D): HA 4.262 4.262 4.529 -0.267 RESID 93 (D): H 8.850 8.850 7.554 1.296 RESID 94 (L): HA 4.250 4.250 4.048 0.202 RESID 94 (L): H 8.711 8.711 7.950 0.761 RESID 95 (I): HA 3.653 3.653 3.433 0.220 RESID 95 (I): H 9.304 9.304 7.632 1.672 RESID 96 (T): HA 3.890 3.890 4.143 -0.253 RESID 96 (T): H 8.346 8.346 7.662 0.684 RESID 97 (Y): HA 4.129 4.129 4.072 0.057 RESID 97 (Y): H 8.017 8.017 7.569 0.448 RESID 98 (L): HA 3.360 3.360 3.659 -0.299 RESID 98 (L): H 9.407 9.407 7.666 1.741 RESID 99 (K): HA 3.492 3.492 3.360 0.132 RESID 99 (K): H 8.846 8.846 7.541 1.305 RESID 100 (K): HA 4.123 4.123 3.920 0.203 RESID 100 (K): H 6.661 6.661 7.124 -0.463 RESID 101 (A): HA 3.931 3.931 4.113 -0.182 RESID 101 (A): H 8.465 8.465 7.463 1.002 RESID 102 (T): HA 3.967 3.967 4.411 -0.444 RESID 102 (T): H 7.385 7.385 7.297 0.088 N HA C CA CB H RESID -2 (K): ----- -0.331 ----- ----- ----- -1.927 RESID 2 (S): ----- 0.082 ----- ----- ----- 1.214 RESID 3 (A): ----- -0.284 ----- ----- ----- -1.309 RESID 4 (K): ----- 0.313 ----- ----- ----- 0.482 RESID 5 (K): ----- 0.087 ----- ----- ----- 0.097 RESID 6 (G): ----- ----- ----- ----- ----- 1.109 RESID 7 (A): ----- -0.647 ----- ----- ----- -0.248 RESID 8 (T): ----- 0.019 ----- ----- ----- -0.408 RESID 9 (L): ----- 0.006 ----- ----- ----- 0.435 RESID 10 (F): ----- 0.075 ----- ----- ----- 0.380 RESID 11 (K): ----- -0.017 ----- ----- ----- -0.169 RESID 12 (T): ----- 0.050 ----- ----- ----- -0.018 RESID 13 (R): ----- 0.718 ----- ----- ----- 1.213 RESID 14 (C): ----- 1.155 ----- ----- ----- -0.578 RESID 15 (L): ----- -0.039 ----- ----- ----- -0.457 RESID 16 (Q): ----- -0.033 ----- ----- ----- 0.726 RESID 17 (C): ----- -0.124 ----- ----- ----- -0.277 RESID 18 (H): ----- -1.169 ----- ----- ----- -1.551 RESID 19 (T): ----- 0.468 ----- ----- ----- -1.203 RESID 20 (V): ----- 0.315 ----- ----- ----- -0.151 RESID 21 (E): ----- -0.191 ----- ----- ----- 0.521 RESID 22 (K): ----- -0.434 ----- ----- ----- 0.666 RESID 23 (G): ----- ----- ----- ----- ----- 0.565 RESID 24 (G): ----- ----- ----- ----- ----- -0.159 RESID 25 (P): ----- -0.003 ----- ----- ----- ----- RESID 26 (H): ----- -0.415 ----- ----- ----- -0.172 RESID 27 (K): ----- -0.347 ----- ----- ----- -0.129 RESID 28 (V): ----- 0.020 ----- ----- ----- -1.282 RESID 29 (G): ----- ----- ----- ----- ----- 0.198 RESID 30 (P): ----- -0.469 ----- ----- ----- ----- RESID 31 (N): ----- -0.490 ----- ----- ----- 2.020 RESID 32 (L): ----- -0.074 ----- ----- ----- -0.580 RESID 33 (H): ----- -0.905 ----- ----- ----- -0.881 RESID 34 (G): ----- ----- ----- ----- ----- 0.560 RESID 35 (I): ----- 0.243 ----- ----- ----- -0.716 RESID 36 (F): ----- -0.321 ----- ----- ----- 0.113 RESID 37 (G): ----- ----- ----- ----- ----- 0.577 RESID 38 (R): ----- 0.952 ----- ----- ----- -0.552 RESID 39 (H): ----- 1.130 ----- ----- ----- -0.370 RESID 40 (S): ----- 0.519 ----- ----- ----- 0.800 RESID 41 (G): ----- ----- ----- ----- ----- -0.097 RESID 42 (Q): ----- 0.276 ----- ----- ----- 0.482 RESID 43 (A): ----- -0.314 ----- ----- ----- 0.748 RESID 44 (E): ----- 0.154 ----- ----- ----- -0.182 RESID 45 (G): ----- ----- ----- ----- ----- 0.850 RESID 46 (Y): ----- -0.025 ----- ----- ----- 0.570 RESID 47 (S): ----- -0.061 ----- ----- ----- -0.079 RESID 48 (Y): ----- 0.558 ----- ----- ----- -0.209 RESID 49 (T): ----- 0.258 ----- ----- ----- 2.014 RESID 50 (D): ----- -0.196 ----- ----- ----- -0.171 RESID 51 (A): ----- -0.146 ----- ----- ----- -0.688 RESID 52 (N): ----- -0.359 ----- ----- ----- 0.475 RESID 53 (I): ----- -0.388 ----- ----- ----- 0.074 RESID 54 (K): ----- -0.137 ----- ----- ----- 0.588 RESID 55 (K): ----- -0.254 ----- ----- ----- -0.264 RESID 56 (N): ----- 0.055 ----- ----- ----- -0.881 RESID 57 (V): ----- -0.468 ----- ----- ----- 0.111 RESID 58 (L): ----- -0.690 ----- ----- ----- 0.253 RESID 59 (W): ----- 0.537 ----- ----- ----- -0.317 RESID 60 (D): ----- -0.107 ----- ----- ----- 1.206 RESID 61 (E): ----- -0.568 ----- ----- ----- 1.385 RESID 62 (N): ----- 0.047 ----- ----- ----- -0.393 RESID 63 (N): ----- -0.038 ----- ----- ----- 1.397 RESID 64 (M): ----- ----- ----- ----- ----- 0.413 RESID 65 (S): ----- -0.121 ----- ----- ----- -0.016 RESID 66 (E): ----- -0.423 ----- ----- ----- 0.178 RESID 67 (Y): ----- 1.087 ----- ----- ----- 0.325 RESID 68 (L): ----- -0.435 ----- ----- ----- 0.677 RESID 69 (T): ----- -0.218 ----- ----- ----- -0.301 RESID 70 (N): ----- -0.565 ----- ----- ----- -1.364 RESID 71 (H): ----- -0.909 ----- ----- ----- 0.957 RESID 72 (A): ----- -0.488 ----- ----- ----- -0.779 RESID 73 (K): ----- 0.129 ----- ----- ----- -1.259 RESID 74 (Y): ----- -0.179 ----- ----- ----- -0.635 RESID 75 (I): ----- -0.019 ----- ----- ----- 1.060 RESID 77 (G): ----- ----- ----- ----- ----- 0.089 RESID 78 (T): ----- 0.733 ----- ----- ----- 0.430 RESID 79 (K): ----- 0.297 ----- ----- ----- 0.543 RESID 80 (M): ----- -1.569 ----- ----- ----- -1.290 RESID 81 (A): ----- 0.087 ----- ----- ----- -0.598 RESID 82 (F): ----- 0.299 ----- ----- ----- -1.693 RESID 84 (G): ----- ----- ----- ----- ----- 1.013 RESID 85 (L): ----- ----- ----- ----- ----- 0.082 RESID 86 (K): ----- -0.058 ----- ----- ----- 0.040 RESID 87 (K): ----- 0.358 ----- ----- ----- 0.957 RESID 88 (E): ----- -0.099 ----- ----- ----- 0.475 RESID 89 (K): ----- -0.060 ----- ----- ----- 0.322 RESID 90 (D): ----- -0.419 ----- ----- ----- -1.895 RESID 91 (R): ----- 0.012 ----- ----- ----- -0.289 RESID 92 (N): ----- -0.510 ----- ----- ----- 0.903 RESID 93 (D): ----- -0.267 ----- ----- ----- 1.296 RESID 94 (L): ----- 0.202 ----- ----- ----- 0.761 RESID 95 (I): ----- 0.220 ----- ----- ----- 1.672 RESID 96 (T): ----- -0.253 ----- ----- ----- 0.684 RESID 97 (Y): ----- 0.057 ----- ----- ----- 0.448 RESID 98 (L): ----- -0.299 ----- ----- ----- 1.741 RESID 99 (K): ----- 0.132 ----- ----- ----- 1.305 RESID 100 (K): ----- 0.203 ----- ----- ----- -0.463 RESID 101 (A): ----- -0.182 ----- ----- ----- 1.002 RESID 102 (T): ----- -0.444 ----- ----- ----- 0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.615 ppm Count: 105 Average Difference: 0.120 +/- 0.606 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: 0.844 ppm Count: 99 Average Difference: -0.128 +/- 0.839 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.638 -0.157 RESID -3 (F): H 8.881 8.881 7.995 0.886 RESID -2 (K): HA 3.873 3.873 4.212 -0.339 RESID -2 (K): H 6.768 6.768 8.685 -1.917 RESID 2 (S): HA 4.840 4.840 4.771 0.069 RESID 2 (S): H 9.588 9.588 8.369 1.219 RESID 3 (A): HA 4.033 4.033 4.303 -0.270 RESID 3 (A): H 7.706 7.706 8.984 -1.278 RESID 4 (K): HA 4.329 4.329 4.088 0.241 RESID 4 (K): H 8.465 8.465 8.597 -0.132 RESID 5 (K): HA 4.155 4.155 4.044 0.111 RESID 5 (K): H 7.893 7.893 8.284 -0.391 RESID 6 (G): H 8.906 8.906 7.881 1.025 RESID 7 (A): HA 2.418 2.418 3.348 -0.930 RESID 7 (A): H 8.157 8.157 8.350 -0.193 RESID 8 (T): HA 3.940 3.940 3.948 -0.008 RESID 8 (T): H 7.325 7.325 7.566 -0.241 RESID 9 (L): HA 4.109 4.109 4.148 -0.039 RESID 9 (L): H 8.044 8.044 7.426 0.618 RESID 10 (F): HA 4.048 4.048 3.969 0.079 RESID 10 (F): H 8.956 8.956 8.497 0.459 RESID 11 (K): HA 4.018 4.018 3.999 0.019 RESID 11 (K): H 8.433 8.433 8.714 -0.281 RESID 12 (T): HA 4.305 4.305 4.227 0.078 RESID 12 (T): H 8.023 8.023 7.960 0.063 RESID 13 (R): HA 5.317 5.317 4.604 0.713 RESID 13 (R): H 8.745 8.745 7.582 1.163 RESID 14 (C): HA 5.441 5.441 4.312 1.129 RESID 14 (C): H 8.022 8.022 8.507 -0.485 RESID 15 (L): HA 4.144 4.144 4.190 -0.046 RESID 15 (L): H 7.325 7.325 7.904 -0.579 RESID 16 (Q): HA 4.004 4.004 4.135 -0.131 RESID 16 (Q): H 9.109 9.109 8.180 0.929 RESID 17 (C): HA 4.341 4.341 4.581 -0.240 RESID 17 (C): H 7.154 7.154 7.498 -0.344 RESID 18 (H): HA 3.530 3.530 4.828 -1.298 RESID 18 (H): H 6.626 6.626 8.043 -1.417 RESID 19 (T): HA 4.514 4.514 4.526 -0.012 RESID 19 (T): H 7.223 7.223 8.571 -1.348 RESID 20 (V): HA 4.085 4.085 4.339 -0.254 RESID 20 (V): H 8.015 8.015 8.716 -0.701 RESID 21 (E): HA 4.158 4.158 4.304 -0.146 RESID 21 (E): H 8.343 8.343 8.122 0.221 RESID 22 (K): HA 3.149 3.149 3.565 -0.416 RESID 22 (K): H 8.673 8.673 7.847 0.826 RESID 23 (G): H 9.308 9.308 8.063 1.245 RESID 24 (G): H 7.977 7.977 7.918 0.059 RESID 25 (P): HA 4.131 4.131 4.251 -0.120 RESID 26 (H): HA 4.261 4.261 4.651 -0.390 RESID 26 (H): H 8.337 8.337 8.548 -0.211 RESID 27 (K): HA 4.197 4.197 4.498 -0.301 RESID 27 (K): H 7.722 7.722 7.959 -0.237 RESID 28 (V): HA 3.969 3.969 3.917 0.052 RESID 28 (V): H 7.175 7.175 8.383 -1.208 RESID 29 (G): H 7.759 7.759 7.389 0.370 RESID 30 (P): HA 3.538 3.538 4.065 -0.527 RESID 31 (N): HA 3.932 3.932 4.495 -0.563 RESID 31 (N): H 10.796 10.796 8.903 1.893 RESID 32 (L): HA 3.935 3.935 4.017 -0.082 RESID 32 (L): H 7.881 7.881 8.491 -0.610 RESID 33 (H): HA 3.866 3.866 4.612 -0.746 RESID 33 (H): H 7.395 7.395 8.293 -0.898 RESID 34 (G): H 9.005 9.005 8.192 0.813 RESID 35 (I): HA 3.968 3.968 3.902 0.066 RESID 35 (I): H 7.217 7.217 7.990 -0.773 RESID 36 (F): HA 4.306 4.306 4.650 -0.344 RESID 36 (F): H 7.890 7.890 7.551 0.339 RESID 37 (G): H 8.792 8.792 7.927 0.865 RESID 38 (R): HA 4.851 4.851 4.078 0.773 RESID 38 (R): H 7.974 7.974 8.675 -0.701 RESID 39 (H): HA 5.616 5.616 4.696 0.920 RESID 39 (H): H 7.894 7.894 7.772 0.122 RESID 40 (S): HA 5.060 5.060 4.461 0.599 RESID 40 (S): H 8.779 8.779 8.398 0.381 RESID 41 (G): H 8.279 8.279 8.780 -0.501 RESID 42 (Q): HA 4.659 4.659 4.393 0.266 RESID 42 (Q): H 8.725 8.725 8.197 0.528 RESID 43 (A): HA 4.141 4.141 4.357 -0.216 RESID 43 (A): H 8.725 8.725 8.040 0.685 RESID 44 (E): HA 4.281 4.281 4.135 0.146 RESID 44 (E): H 8.863 8.863 9.030 -0.167 RESID 45 (G): H 8.861 8.861 8.132 0.729 RESID 46 (Y): HA 4.031 4.031 4.165 -0.134 RESID 46 (Y): H 7.208 7.208 6.778 0.430 RESID 47 (S): HA 4.411 4.411 4.302 0.109 RESID 47 (S): H 7.047 7.047 7.102 -0.055 RESID 48 (Y): HA 5.260 5.260 4.714 0.546 RESID 48 (Y): H 8.290 8.290 8.301 -0.011 RESID 49 (T): HA 4.521 4.521 4.119 0.402 RESID 49 (T): H 10.374 10.374 8.512 1.862 RESID 50 (D): HA 4.131 4.131 4.337 -0.206 RESID 50 (D): H 8.689 8.689 8.280 0.409 RESID 51 (A): HA 3.902 3.902 3.940 -0.038 RESID 51 (A): H 7.709 7.709 7.777 -0.068 RESID 52 (N): HA 4.141 4.141 4.360 -0.219 RESID 52 (N): H 8.285 8.285 8.692 -0.407 RESID 53 (I): HA 3.354 3.354 3.881 -0.527 RESID 53 (I): H 7.708 7.708 7.964 -0.256 RESID 54 (K): HA 3.874 3.874 3.961 -0.087 RESID 54 (K): H 9.160 9.160 7.839 1.321 RESID 55 (K): HA 3.834 3.834 4.119 -0.285 RESID 55 (K): H 7.484 7.484 7.691 -0.207 RESID 56 (N): HA 4.297 4.297 4.336 -0.039 RESID 56 (N): H 7.052 7.052 7.775 -0.723 RESID 57 (V): HA 3.708 3.708 3.925 -0.217 RESID 57 (V): H 7.420 7.420 7.848 -0.428 RESID 58 (L): HA 3.841 3.841 4.152 -0.311 RESID 58 (L): H 8.346 8.346 7.613 0.733 RESID 59 (W): HA 5.061 5.061 4.552 0.509 RESID 59 (W): H 8.014 8.014 8.202 -0.188 RESID 60 (D): HA 4.982 4.982 5.100 -0.118 RESID 60 (D): H 9.639 9.639 8.361 1.278 RESID 61 (E): HA 3.665 3.665 4.171 -0.506 RESID 61 (E): H 10.320 10.320 8.924 1.396 RESID 62 (N): HA 4.621 4.621 4.643 -0.022 RESID 62 (N): H 8.337 8.337 8.479 -0.142 RESID 63 (N): HA 4.569 4.569 4.503 0.066 RESID 63 (N): H 9.641 9.641 8.394 1.247 RESID 64 (M): H 9.001 9.001 8.439 0.562 RESID 65 (S): HA 3.915 3.915 4.209 -0.294 RESID 65 (S): H 7.867 7.867 7.890 -0.023 RESID 66 (E): HA 3.840 3.840 4.201 -0.361 RESID 66 (E): H 7.837 7.837 7.717 0.120 RESID 67 (Y): HA 3.869 3.869 4.680 -0.811 RESID 67 (Y): H 8.463 8.463 8.362 0.101 RESID 68 (L): HA 3.377 3.377 3.448 -0.071 RESID 68 (L): H 8.164 8.164 7.645 0.519 RESID 69 (T): HA 3.811 3.811 4.092 -0.281 RESID 69 (T): H 7.428 7.428 7.606 -0.178 RESID 70 (N): HA 4.317 4.317 4.888 -0.571 RESID 70 (N): H 6.486 6.486 8.189 -1.703 RESID 71 (H): HA 4.215 4.215 5.306 -1.091 RESID 71 (H): H 9.673 9.673 8.057 1.616 RESID 72 (A): HA 3.898 3.898 4.280 -0.382 RESID 72 (A): H 7.763 7.763 8.380 -0.617 RESID 73 (K): HA 4.214 4.214 4.046 0.168 RESID 73 (K): H 7.163 7.163 8.483 -1.320 RESID 74 (Y): HA 4.093 4.093 4.252 -0.159 RESID 74 (Y): H 7.351 7.351 8.271 -0.920 RESID 75 (I): HA 4.103 4.103 4.268 -0.165 RESID 75 (I): H 8.335 8.335 7.264 1.071 RESID 77 (G): H 8.794 8.794 8.661 0.133 RESID 78 (T): HA 4.691 4.691 4.118 0.573 RESID 78 (T): H 8.171 8.171 7.807 0.364 RESID 79 (K): HA 4.293 4.293 4.546 -0.253 RESID 79 (K): H 8.790 8.790 8.671 0.119 RESID 80 (M): HA 3.102 3.102 4.305 -1.203 RESID 80 (M): H 7.058 7.058 7.672 -0.614 RESID 81 (A): HA 4.212 4.212 4.153 0.059 RESID 81 (A): H 8.152 8.152 8.167 -0.015 RESID 82 (F): HA 4.369 4.369 4.070 0.299 RESID 82 (F): H 6.361 6.361 8.320 -1.959 RESID 84 (G): H 8.982 8.982 8.047 0.935 RESID 85 (L): H 8.462 8.462 8.295 0.167 RESID 86 (K): HA 3.968 3.968 4.034 -0.066 RESID 86 (K): H 8.707 8.707 8.537 0.170 RESID 87 (K): HA 4.791 4.791 4.380 0.411 RESID 87 (K): H 8.984 8.984 8.075 0.909 RESID 88 (E): HA 3.847 3.847 3.940 -0.093 RESID 88 (E): H 9.115 9.115 8.580 0.535 RESID 89 (K): HA 3.968 3.968 4.213 -0.245 RESID 89 (K): H 8.809 8.809 8.441 0.368 RESID 90 (D): HA 4.019 4.019 4.440 -0.421 RESID 90 (D): H 6.540 6.540 8.432 -1.892 RESID 91 (R): HA 3.937 3.937 3.933 0.004 RESID 91 (R): H 7.653 7.653 8.092 -0.439 RESID 92 (N): HA 3.970 3.970 4.360 -0.390 RESID 92 (N): H 8.843 8.843 8.263 0.580 RESID 93 (D): HA 4.262 4.262 4.521 -0.259 RESID 93 (D): H 8.850 8.850 7.660 1.190 RESID 94 (L): HA 4.250 4.250 4.069 0.181 RESID 94 (L): H 8.711 8.711 7.841 0.870 RESID 95 (I): HA 3.653 3.653 3.554 0.099 RESID 95 (I): H 9.304 9.304 7.798 1.506 RESID 96 (T): HA 3.890 3.890 4.087 -0.197 RESID 96 (T): H 8.346 8.346 7.577 0.769 RESID 97 (Y): HA 4.129 4.129 4.062 0.067 RESID 97 (Y): H 8.017 8.017 7.671 0.346 RESID 98 (L): HA 3.360 3.360 3.799 -0.439 RESID 98 (L): H 9.407 9.407 7.827 1.580 RESID 99 (K): HA 3.492 3.492 3.571 -0.079 RESID 99 (K): H 8.846 8.846 7.528 1.318 RESID 100 (K): HA 4.123 4.123 3.932 0.191 RESID 100 (K): H 6.661 6.661 7.163 -0.502 RESID 101 (A): HA 3.931 3.931 3.611 0.320 RESID 101 (A): H 8.465 8.465 7.783 0.682 RESID 102 (T): HA 3.967 3.967 4.090 -0.123 RESID 102 (T): H 7.385 7.385 7.742 -0.357 N HA C CA CB H RESID -2 (K): ----- -0.339 ----- ----- ----- -1.917 RESID 2 (S): ----- 0.069 ----- ----- ----- 1.219 RESID 3 (A): ----- -0.270 ----- ----- ----- -1.278 RESID 4 (K): ----- 0.241 ----- ----- ----- -0.132 RESID 5 (K): ----- 0.111 ----- ----- ----- -0.391 RESID 6 (G): ----- ----- ----- ----- ----- 1.025 RESID 7 (A): ----- -0.930 ----- ----- ----- -0.193 RESID 8 (T): ----- -0.008 ----- ----- ----- -0.241 RESID 9 (L): ----- -0.039 ----- ----- ----- 0.618 RESID 10 (F): ----- 0.079 ----- ----- ----- 0.459 RESID 11 (K): ----- 0.019 ----- ----- ----- -0.281 RESID 12 (T): ----- 0.078 ----- ----- ----- 0.063 RESID 13 (R): ----- 0.713 ----- ----- ----- 1.163 RESID 14 (C): ----- 1.129 ----- ----- ----- -0.485 RESID 15 (L): ----- -0.046 ----- ----- ----- -0.579 RESID 16 (Q): ----- -0.131 ----- ----- ----- 0.929 RESID 17 (C): ----- -0.240 ----- ----- ----- -0.344 RESID 18 (H): ----- -1.298 ----- ----- ----- -1.417 RESID 19 (T): ----- -0.012 ----- ----- ----- -1.348 RESID 20 (V): ----- -0.254 ----- ----- ----- -0.701 RESID 21 (E): ----- -0.146 ----- ----- ----- 0.221 RESID 22 (K): ----- -0.416 ----- ----- ----- 0.826 RESID 23 (G): ----- ----- ----- ----- ----- 1.245 RESID 24 (G): ----- ----- ----- ----- ----- 0.059 RESID 25 (P): ----- -0.120 ----- ----- ----- ----- RESID 26 (H): ----- -0.390 ----- ----- ----- -0.211 RESID 27 (K): ----- -0.301 ----- ----- ----- -0.237 RESID 28 (V): ----- 0.052 ----- ----- ----- -1.208 RESID 29 (G): ----- ----- ----- ----- ----- 0.370 RESID 30 (P): ----- -0.527 ----- ----- ----- ----- RESID 31 (N): ----- -0.563 ----- ----- ----- 1.893 RESID 32 (L): ----- -0.082 ----- ----- ----- -0.610 RESID 33 (H): ----- -0.746 ----- ----- ----- -0.898 RESID 34 (G): ----- ----- ----- ----- ----- 0.813 RESID 35 (I): ----- 0.066 ----- ----- ----- -0.773 RESID 36 (F): ----- -0.344 ----- ----- ----- 0.339 RESID 37 (G): ----- ----- ----- ----- ----- 0.865 RESID 38 (R): ----- 0.773 ----- ----- ----- -0.701 RESID 39 (H): ----- 0.920 ----- ----- ----- 0.122 RESID 40 (S): ----- 0.599 ----- ----- ----- 0.381 RESID 41 (G): ----- ----- ----- ----- ----- -0.501 RESID 42 (Q): ----- 0.266 ----- ----- ----- 0.528 RESID 43 (A): ----- -0.216 ----- ----- ----- 0.685 RESID 44 (E): ----- 0.146 ----- ----- ----- -0.167 RESID 45 (G): ----- ----- ----- ----- ----- 0.729 RESID 46 (Y): ----- -0.134 ----- ----- ----- 0.430 RESID 47 (S): ----- 0.109 ----- ----- ----- -0.055 RESID 48 (Y): ----- 0.546 ----- ----- ----- -0.011 RESID 49 (T): ----- 0.402 ----- ----- ----- 1.862 RESID 50 (D): ----- -0.206 ----- ----- ----- 0.409 RESID 51 (A): ----- -0.038 ----- ----- ----- -0.068 RESID 52 (N): ----- -0.219 ----- ----- ----- -0.407 RESID 53 (I): ----- -0.527 ----- ----- ----- -0.256 RESID 54 (K): ----- -0.087 ----- ----- ----- 1.321 RESID 55 (K): ----- -0.285 ----- ----- ----- -0.207 RESID 56 (N): ----- -0.039 ----- ----- ----- -0.723 RESID 57 (V): ----- -0.217 ----- ----- ----- -0.428 RESID 58 (L): ----- -0.311 ----- ----- ----- 0.733 RESID 59 (W): ----- 0.509 ----- ----- ----- -0.188 RESID 60 (D): ----- -0.118 ----- ----- ----- 1.278 RESID 61 (E): ----- -0.506 ----- ----- ----- 1.396 RESID 62 (N): ----- -0.022 ----- ----- ----- -0.142 RESID 63 (N): ----- 0.066 ----- ----- ----- 1.247 RESID 64 (M): ----- ----- ----- ----- ----- 0.562 RESID 65 (S): ----- -0.294 ----- ----- ----- -0.023 RESID 66 (E): ----- -0.361 ----- ----- ----- 0.120 RESID 67 (Y): ----- -0.811 ----- ----- ----- 0.101 RESID 68 (L): ----- -0.071 ----- ----- ----- 0.519 RESID 69 (T): ----- -0.281 ----- ----- ----- -0.178 RESID 70 (N): ----- -0.571 ----- ----- ----- -1.703 RESID 71 (H): ----- -1.091 ----- ----- ----- 1.616 RESID 72 (A): ----- -0.382 ----- ----- ----- -0.617 RESID 73 (K): ----- 0.168 ----- ----- ----- -1.320 RESID 74 (Y): ----- -0.159 ----- ----- ----- -0.920 RESID 75 (I): ----- -0.165 ----- ----- ----- 1.071 RESID 77 (G): ----- ----- ----- ----- ----- 0.133 RESID 78 (T): ----- 0.573 ----- ----- ----- 0.364 RESID 79 (K): ----- -0.253 ----- ----- ----- 0.119 RESID 80 (M): ----- -1.203 ----- ----- ----- -0.614 RESID 81 (A): ----- 0.059 ----- ----- ----- -0.015 RESID 82 (F): ----- 0.299 ----- ----- ----- -1.959 RESID 84 (G): ----- ----- ----- ----- ----- 0.935 RESID 85 (L): ----- ----- ----- ----- ----- 0.167 RESID 86 (K): ----- -0.066 ----- ----- ----- 0.170 RESID 87 (K): ----- 0.411 ----- ----- ----- 0.909 RESID 88 (E): ----- -0.093 ----- ----- ----- 0.535 RESID 89 (K): ----- -0.245 ----- ----- ----- 0.368 RESID 90 (D): ----- -0.421 ----- ----- ----- -1.892 RESID 91 (R): ----- 0.004 ----- ----- ----- -0.439 RESID 92 (N): ----- -0.390 ----- ----- ----- 0.580 RESID 93 (D): ----- -0.259 ----- ----- ----- 1.190 RESID 94 (L): ----- 0.181 ----- ----- ----- 0.870 RESID 95 (I): ----- 0.099 ----- ----- ----- 1.506 RESID 96 (T): ----- -0.197 ----- ----- ----- 0.769 RESID 97 (Y): ----- 0.067 ----- ----- ----- 0.346 RESID 98 (L): ----- -0.439 ----- ----- ----- 1.580 RESID 99 (K): ----- -0.079 ----- ----- ----- 1.318 RESID 100 (K): ----- 0.191 ----- ----- ----- -0.502 RESID 101 (A): ----- 0.320 ----- ----- ----- 0.682 RESID 102 (T): ----- -0.123 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 105 Average Difference: 0.150 +/- 0.563 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: 0.861 ppm Count: 99 Average Difference: -0.131 +/- 0.855 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.729 -0.248 RESID -3 (F): H 8.881 8.881 8.570 0.311 RESID -2 (K): HA 3.873 3.873 4.122 -0.249 RESID -2 (K): H 6.768 6.768 8.531 -1.763 RESID 2 (S): HA 4.840 4.840 4.800 0.040 RESID 2 (S): H 9.588 9.588 8.446 1.142 RESID 3 (A): HA 4.033 4.033 4.403 -0.370 RESID 3 (A): H 7.706 7.706 9.049 -1.343 RESID 4 (K): HA 4.329 4.329 4.000 0.329 RESID 4 (K): H 8.465 8.465 8.238 0.227 RESID 5 (K): HA 4.155 4.155 4.056 0.099 RESID 5 (K): H 7.893 7.893 7.464 0.429 RESID 6 (G): H 8.906 8.906 7.844 1.062 RESID 7 (A): HA 2.418 2.418 3.171 -0.753 RESID 7 (A): H 8.157 8.157 8.452 -0.295 RESID 8 (T): HA 3.940 3.940 3.922 0.018 RESID 8 (T): H 7.325 7.325 7.612 -0.287 RESID 9 (L): HA 4.109 4.109 4.057 0.052 RESID 9 (L): H 8.044 8.044 7.493 0.551 RESID 10 (F): HA 4.048 4.048 3.810 0.238 RESID 10 (F): H 8.956 8.956 8.671 0.285 RESID 11 (K): HA 4.018 4.018 4.050 -0.032 RESID 11 (K): H 8.433 8.433 8.123 0.310 RESID 12 (T): HA 4.305 4.305 4.304 0.001 RESID 12 (T): H 8.023 8.023 7.685 0.338 RESID 13 (R): HA 5.317 5.317 4.520 0.797 RESID 13 (R): H 8.745 8.745 7.722 1.023 RESID 14 (C): HA 5.441 5.441 4.270 1.171 RESID 14 (C): H 8.022 8.022 8.183 -0.161 RESID 15 (L): HA 4.144 4.144 4.927 -0.783 RESID 15 (L): H 7.325 7.325 7.394 -0.069 RESID 16 (Q): HA 4.004 4.004 4.005 -0.001 RESID 16 (Q): H 9.109 9.109 8.458 0.651 RESID 17 (C): HA 4.341 4.341 4.432 -0.091 RESID 17 (C): H 7.154 7.154 8.014 -0.860 RESID 18 (H): HA 3.530 3.530 4.859 -1.329 RESID 18 (H): H 6.626 6.626 8.226 -1.600 RESID 19 (T): HA 4.514 4.514 4.138 0.376 RESID 19 (T): H 7.223 7.223 8.157 -0.934 RESID 20 (V): HA 4.085 4.085 3.881 0.204 RESID 20 (V): H 8.015 8.015 7.901 0.114 RESID 21 (E): HA 4.158 4.158 4.201 -0.043 RESID 21 (E): H 8.343 8.343 7.793 0.550 RESID 22 (K): HA 3.149 3.149 3.566 -0.417 RESID 22 (K): H 8.673 8.673 7.770 0.903 RESID 23 (G): H 9.308 9.308 8.258 1.050 RESID 24 (G): H 7.977 7.977 7.436 0.541 RESID 25 (P): HA 4.131 4.131 4.241 -0.110 RESID 26 (H): HA 4.261 4.261 4.668 -0.407 RESID 26 (H): H 8.337 8.337 8.532 -0.195 RESID 27 (K): HA 4.197 4.197 4.577 -0.380 RESID 27 (K): H 7.722 7.722 8.133 -0.411 RESID 28 (V): HA 3.969 3.969 3.922 0.047 RESID 28 (V): H 7.175 7.175 8.505 -1.330 RESID 29 (G): H 7.759 7.759 7.590 0.169 RESID 30 (P): HA 3.538 3.538 4.068 -0.530 RESID 31 (N): HA 3.932 3.932 4.459 -0.527 RESID 31 (N): H 10.796 10.796 9.040 1.756 RESID 32 (L): HA 3.935 3.935 4.124 -0.189 RESID 32 (L): H 7.881 7.881 8.477 -0.596 RESID 33 (H): HA 3.866 3.866 4.777 -0.911 RESID 33 (H): H 7.395 7.395 8.608 -1.213 RESID 34 (G): H 9.005 9.005 8.577 0.428 RESID 35 (I): HA 3.968 3.968 3.769 0.199 RESID 35 (I): H 7.217 7.217 7.923 -0.706 RESID 36 (F): HA 4.306 4.306 4.748 -0.442 RESID 36 (F): H 7.890 7.890 7.784 0.106 RESID 37 (G): H 8.792 8.792 8.161 0.631 RESID 38 (R): HA 4.851 4.851 3.894 0.957 RESID 38 (R): H 7.974 7.974 8.590 -0.616 RESID 39 (H): HA 5.616 5.616 4.720 0.896 RESID 39 (H): H 7.894 7.894 8.144 -0.250 RESID 40 (S): HA 5.060 5.060 4.291 0.769 RESID 40 (S): H 8.779 8.779 8.079 0.700 RESID 41 (G): H 8.279 8.279 8.202 0.077 RESID 42 (Q): HA 4.659 4.659 4.364 0.295 RESID 42 (Q): H 8.725 8.725 8.196 0.529 RESID 43 (A): HA 4.141 4.141 4.456 -0.315 RESID 43 (A): H 8.725 8.725 8.130 0.595 RESID 44 (E): HA 4.281 4.281 4.094 0.187 RESID 44 (E): H 8.863 8.863 9.126 -0.263 RESID 45 (G): H 8.861 8.861 8.225 0.636 RESID 46 (Y): HA 4.031 4.031 4.146 -0.115 RESID 46 (Y): H 7.208 7.208 6.526 0.682 RESID 47 (S): HA 4.411 4.411 4.369 0.042 RESID 47 (S): H 7.047 7.047 7.004 0.043 RESID 48 (Y): HA 5.260 5.260 4.814 0.446 RESID 48 (Y): H 8.290 8.290 8.321 -0.031 RESID 49 (T): HA 4.521 4.521 4.370 0.151 RESID 49 (T): H 10.374 10.374 8.469 1.905 RESID 50 (D): HA 4.131 4.131 4.350 -0.219 RESID 50 (D): H 8.689 8.689 8.835 -0.146 RESID 51 (A): HA 3.902 3.902 3.892 0.010 RESID 51 (A): H 7.709 7.709 8.052 -0.343 RESID 52 (N): HA 4.141 4.141 4.434 -0.293 RESID 52 (N): H 8.285 8.285 7.732 0.553 RESID 53 (I): HA 3.354 3.354 3.675 -0.321 RESID 53 (I): H 7.708 7.708 7.426 0.282 RESID 54 (K): HA 3.874 3.874 3.991 -0.117 RESID 54 (K): H 9.160 9.160 8.618 0.542 RESID 55 (K): HA 3.834 3.834 4.093 -0.259 RESID 55 (K): H 7.484 7.484 7.651 -0.167 RESID 56 (N): HA 4.297 4.297 4.221 0.076 RESID 56 (N): H 7.052 7.052 7.856 -0.804 RESID 57 (V): HA 3.708 3.708 4.187 -0.479 RESID 57 (V): H 7.420 7.420 7.741 -0.321 RESID 58 (L): HA 3.841 3.841 4.611 -0.770 RESID 58 (L): H 8.346 8.346 8.001 0.345 RESID 59 (W): HA 5.061 5.061 4.369 0.692 RESID 59 (W): H 8.014 8.014 8.275 -0.261 RESID 60 (D): HA 4.982 4.982 5.024 -0.042 RESID 60 (D): H 9.639 9.639 8.013 1.626 RESID 61 (E): HA 3.665 3.665 4.190 -0.525 RESID 61 (E): H 10.320 10.320 9.016 1.304 RESID 62 (N): HA 4.621 4.621 4.598 0.023 RESID 62 (N): H 8.337 8.337 8.474 -0.137 RESID 63 (N): HA 4.569 4.569 4.567 0.002 RESID 63 (N): H 9.641 9.641 9.559 0.082 RESID 64 (M): H 9.001 9.001 8.583 0.418 RESID 65 (S): HA 3.915 3.915 4.157 -0.242 RESID 65 (S): H 7.867 7.867 7.944 -0.077 RESID 66 (E): HA 3.840 3.840 4.302 -0.462 RESID 66 (E): H 7.837 7.837 7.713 0.124 RESID 67 (Y): HA 3.869 3.869 4.601 -0.732 RESID 67 (Y): H 8.463 8.463 8.203 0.260 RESID 68 (L): HA 3.377 3.377 3.685 -0.308 RESID 68 (L): H 8.164 8.164 7.841 0.323 RESID 69 (T): HA 3.811 3.811 4.119 -0.308 RESID 69 (T): H 7.428 7.428 7.953 -0.525 RESID 70 (N): HA 4.317 4.317 5.111 -0.794 RESID 70 (N): H 6.486 6.486 8.522 -2.036 RESID 71 (H): HA 4.215 4.215 5.098 -0.883 RESID 71 (H): H 9.673 9.673 8.252 1.421 RESID 72 (A): HA 3.898 3.898 4.244 -0.346 RESID 72 (A): H 7.763 7.763 8.290 -0.527 RESID 73 (K): HA 4.214 4.214 4.067 0.147 RESID 73 (K): H 7.163 7.163 8.495 -1.332 RESID 74 (Y): HA 4.093 4.093 4.287 -0.194 RESID 74 (Y): H 7.351 7.351 7.900 -0.549 RESID 75 (I): HA 4.103 4.103 4.322 -0.219 RESID 75 (I): H 8.335 8.335 7.328 1.007 RESID 77 (G): H 8.794 8.794 8.672 0.122 RESID 78 (T): HA 4.691 4.691 4.164 0.527 RESID 78 (T): H 8.171 8.171 7.347 0.824 RESID 79 (K): HA 4.293 4.293 4.496 -0.203 RESID 79 (K): H 8.790 8.790 8.457 0.333 RESID 80 (M): HA 3.102 3.102 4.663 -1.561 RESID 80 (M): H 7.058 7.058 8.752 -1.694 RESID 81 (A): HA 4.212 4.212 4.239 -0.027 RESID 81 (A): H 8.152 8.152 8.426 -0.274 RESID 82 (F): HA 4.369 4.369 4.475 -0.106 RESID 82 (F): H 6.361 6.361 7.922 -1.561 RESID 84 (G): H 8.982 8.982 6.899 2.083 RESID 85 (L): H 8.462 8.462 8.248 0.213 RESID 86 (K): HA 3.968 3.968 4.064 -0.096 RESID 86 (K): H 8.707 8.707 8.468 0.239 RESID 87 (K): HA 4.791 4.791 4.485 0.306 RESID 87 (K): H 8.984 8.984 7.985 0.999 RESID 88 (E): HA 3.847 3.847 3.932 -0.085 RESID 88 (E): H 9.115 9.115 8.939 0.176 RESID 89 (K): HA 3.968 3.968 4.034 -0.066 RESID 89 (K): H 8.809 8.809 8.464 0.345 RESID 90 (D): HA 4.019 4.019 4.439 -0.420 RESID 90 (D): H 6.540 6.540 8.412 -1.872 RESID 91 (R): HA 3.937 3.937 3.977 -0.040 RESID 91 (R): H 7.653 7.653 7.897 -0.244 RESID 92 (N): HA 3.970 3.970 4.502 -0.532 RESID 92 (N): H 8.843 8.843 8.230 0.613 RESID 93 (D): HA 4.262 4.262 4.536 -0.274 RESID 93 (D): H 8.850 8.850 7.663 1.187 RESID 94 (L): HA 4.250 4.250 4.008 0.242 RESID 94 (L): H 8.711 8.711 7.228 1.483 RESID 95 (I): HA 3.653 3.653 3.566 0.087 RESID 95 (I): H 9.304 9.304 7.416 1.888 RESID 96 (T): HA 3.890 3.890 4.076 -0.186 RESID 96 (T): H 8.346 8.346 7.716 0.630 RESID 97 (Y): HA 4.129 4.129 4.026 0.103 RESID 97 (Y): H 8.017 8.017 7.658 0.359 RESID 98 (L): HA 3.360 3.360 3.648 -0.288 RESID 98 (L): H 9.407 9.407 7.925 1.482 RESID 99 (K): HA 3.492 3.492 3.283 0.209 RESID 99 (K): H 8.846 8.846 7.416 1.430 RESID 100 (K): HA 4.123 4.123 3.845 0.278 RESID 100 (K): H 6.661 6.661 7.175 -0.514 RESID 101 (A): HA 3.931 3.931 3.560 0.371 RESID 101 (A): H 8.465 8.465 6.855 1.610 RESID 102 (T): HA 3.967 3.967 4.232 -0.265 RESID 102 (T): H 7.385 7.385 7.144 0.241 N HA C CA CB H RESID -2 (K): ----- -0.249 ----- ----- ----- -1.763 RESID 2 (S): ----- 0.040 ----- ----- ----- 1.142 RESID 3 (A): ----- -0.370 ----- ----- ----- -1.343 RESID 4 (K): ----- 0.329 ----- ----- ----- 0.227 RESID 5 (K): ----- 0.099 ----- ----- ----- 0.429 RESID 6 (G): ----- ----- ----- ----- ----- 1.062 RESID 7 (A): ----- -0.753 ----- ----- ----- -0.295 RESID 8 (T): ----- 0.018 ----- ----- ----- -0.287 RESID 9 (L): ----- 0.052 ----- ----- ----- 0.551 RESID 10 (F): ----- 0.238 ----- ----- ----- 0.285 RESID 11 (K): ----- -0.032 ----- ----- ----- 0.310 RESID 12 (T): ----- 0.001 ----- ----- ----- 0.338 RESID 13 (R): ----- 0.797 ----- ----- ----- 1.023 RESID 14 (C): ----- 1.171 ----- ----- ----- -0.161 RESID 15 (L): ----- -0.783 ----- ----- ----- -0.069 RESID 16 (Q): ----- -0.001 ----- ----- ----- 0.651 RESID 17 (C): ----- -0.091 ----- ----- ----- -0.860 RESID 18 (H): ----- -1.329 ----- ----- ----- -1.600 RESID 19 (T): ----- 0.376 ----- ----- ----- -0.934 RESID 20 (V): ----- 0.204 ----- ----- ----- 0.114 RESID 21 (E): ----- -0.043 ----- ----- ----- 0.550 RESID 22 (K): ----- -0.417 ----- ----- ----- 0.903 RESID 23 (G): ----- ----- ----- ----- ----- 1.050 RESID 24 (G): ----- ----- ----- ----- ----- 0.541 RESID 25 (P): ----- -0.110 ----- ----- ----- ----- RESID 26 (H): ----- -0.407 ----- ----- ----- -0.195 RESID 27 (K): ----- -0.380 ----- ----- ----- -0.411 RESID 28 (V): ----- 0.047 ----- ----- ----- -1.330 RESID 29 (G): ----- ----- ----- ----- ----- 0.169 RESID 30 (P): ----- -0.530 ----- ----- ----- ----- RESID 31 (N): ----- -0.527 ----- ----- ----- 1.756 RESID 32 (L): ----- -0.189 ----- ----- ----- -0.596 RESID 33 (H): ----- -0.911 ----- ----- ----- -1.213 RESID 34 (G): ----- ----- ----- ----- ----- 0.428 RESID 35 (I): ----- 0.199 ----- ----- ----- -0.706 RESID 36 (F): ----- -0.442 ----- ----- ----- 0.106 RESID 37 (G): ----- ----- ----- ----- ----- 0.631 RESID 38 (R): ----- 0.957 ----- ----- ----- -0.616 RESID 39 (H): ----- 0.896 ----- ----- ----- -0.250 RESID 40 (S): ----- 0.769 ----- ----- ----- 0.700 RESID 41 (G): ----- ----- ----- ----- ----- 0.077 RESID 42 (Q): ----- 0.295 ----- ----- ----- 0.529 RESID 43 (A): ----- -0.315 ----- ----- ----- 0.595 RESID 44 (E): ----- 0.187 ----- ----- ----- -0.263 RESID 45 (G): ----- ----- ----- ----- ----- 0.636 RESID 46 (Y): ----- -0.115 ----- ----- ----- 0.682 RESID 47 (S): ----- 0.042 ----- ----- ----- 0.043 RESID 48 (Y): ----- 0.446 ----- ----- ----- -0.031 RESID 49 (T): ----- 0.151 ----- ----- ----- 1.905 RESID 50 (D): ----- -0.219 ----- ----- ----- -0.146 RESID 51 (A): ----- 0.010 ----- ----- ----- -0.343 RESID 52 (N): ----- -0.293 ----- ----- ----- 0.553 RESID 53 (I): ----- -0.321 ----- ----- ----- 0.282 RESID 54 (K): ----- -0.117 ----- ----- ----- 0.542 RESID 55 (K): ----- -0.259 ----- ----- ----- -0.167 RESID 56 (N): ----- 0.076 ----- ----- ----- -0.804 RESID 57 (V): ----- -0.479 ----- ----- ----- -0.321 RESID 58 (L): ----- -0.770 ----- ----- ----- 0.345 RESID 59 (W): ----- 0.692 ----- ----- ----- -0.261 RESID 60 (D): ----- -0.042 ----- ----- ----- 1.626 RESID 61 (E): ----- -0.525 ----- ----- ----- 1.304 RESID 62 (N): ----- 0.023 ----- ----- ----- -0.137 RESID 63 (N): ----- 0.002 ----- ----- ----- 0.082 RESID 64 (M): ----- ----- ----- ----- ----- 0.418 RESID 65 (S): ----- -0.242 ----- ----- ----- -0.077 RESID 66 (E): ----- -0.462 ----- ----- ----- 0.124 RESID 67 (Y): ----- -0.732 ----- ----- ----- 0.260 RESID 68 (L): ----- -0.308 ----- ----- ----- 0.323 RESID 69 (T): ----- -0.308 ----- ----- ----- -0.525 RESID 70 (N): ----- -0.794 ----- ----- ----- -2.036 RESID 71 (H): ----- -0.883 ----- ----- ----- 1.421 RESID 72 (A): ----- -0.346 ----- ----- ----- -0.527 RESID 73 (K): ----- 0.147 ----- ----- ----- -1.332 RESID 74 (Y): ----- -0.194 ----- ----- ----- -0.549 RESID 75 (I): ----- -0.219 ----- ----- ----- 1.007 RESID 77 (G): ----- ----- ----- ----- ----- 0.122 RESID 78 (T): ----- 0.527 ----- ----- ----- 0.824 RESID 79 (K): ----- -0.203 ----- ----- ----- 0.333 RESID 80 (M): ----- -1.561 ----- ----- ----- -1.694 RESID 81 (A): ----- -0.027 ----- ----- ----- -0.274 RESID 82 (F): ----- -0.106 ----- ----- ----- -1.561 RESID 84 (G): ----- ----- ----- ----- ----- 2.083 RESID 85 (L): ----- ----- ----- ----- ----- 0.213 RESID 86 (K): ----- -0.096 ----- ----- ----- 0.239 RESID 87 (K): ----- 0.306 ----- ----- ----- 0.999 RESID 88 (E): ----- -0.085 ----- ----- ----- 0.176 RESID 89 (K): ----- -0.066 ----- ----- ----- 0.345 RESID 90 (D): ----- -0.420 ----- ----- ----- -1.872 RESID 91 (R): ----- -0.040 ----- ----- ----- -0.244 RESID 92 (N): ----- -0.532 ----- ----- ----- 0.613 RESID 93 (D): ----- -0.274 ----- ----- ----- 1.187 RESID 94 (L): ----- 0.242 ----- ----- ----- 1.483 RESID 95 (I): ----- 0.087 ----- ----- ----- 1.888 RESID 96 (T): ----- -0.186 ----- ----- ----- 0.630 RESID 97 (Y): ----- 0.103 ----- ----- ----- 0.359 RESID 98 (L): ----- -0.288 ----- ----- ----- 1.482 RESID 99 (K): ----- 0.209 ----- ----- ----- 1.430 RESID 100 (K): ----- 0.278 ----- ----- ----- -0.514 RESID 101 (A): ----- 0.371 ----- ----- ----- 1.610 RESID 102 (T): ----- -0.265 ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.626 ppm Count: 105 Average Difference: 0.149 +/- 0.611 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: 0.886 ppm Count: 99 Average Difference: -0.161 +/- 0.875 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.974 -0.493 RESID -3 (F): H 8.881 8.881 8.524 0.357 RESID -2 (K): HA 3.873 3.873 4.170 -0.297 RESID -2 (K): H 6.768 6.768 8.674 -1.906 RESID 2 (S): HA 4.840 4.840 4.802 0.038 RESID 2 (S): H 9.588 9.588 8.485 1.103 RESID 3 (A): HA 4.033 4.033 4.381 -0.348 RESID 3 (A): H 7.706 7.706 9.018 -1.312 RESID 4 (K): HA 4.329 4.329 4.017 0.312 RESID 4 (K): H 8.465 8.465 8.062 0.403 RESID 5 (K): HA 4.155 4.155 4.072 0.083 RESID 5 (K): H 7.893 7.893 7.629 0.264 RESID 6 (G): H 8.906 8.906 7.870 1.036 RESID 7 (A): HA 2.418 2.418 3.026 -0.608 RESID 7 (A): H 8.157 8.157 8.507 -0.350 RESID 8 (T): HA 3.940 3.940 3.973 -0.033 RESID 8 (T): H 7.325 7.325 7.535 -0.210 RESID 9 (L): HA 4.109 4.109 4.156 -0.047 RESID 9 (L): H 8.044 8.044 7.463 0.581 RESID 10 (F): HA 4.048 4.048 4.052 -0.004 RESID 10 (F): H 8.956 8.956 8.714 0.242 RESID 11 (K): HA 4.018 4.018 4.073 -0.055 RESID 11 (K): H 8.433 8.433 8.417 0.016 RESID 12 (T): HA 4.305 4.305 4.254 0.051 RESID 12 (T): H 8.023 8.023 8.122 -0.099 RESID 13 (R): HA 5.317 5.317 4.631 0.686 RESID 13 (R): H 8.745 8.745 7.601 1.144 RESID 14 (C): HA 5.441 5.441 4.329 1.112 RESID 14 (C): H 8.022 8.022 8.617 -0.595 RESID 15 (L): HA 4.144 4.144 4.345 -0.201 RESID 15 (L): H 7.325 7.325 7.640 -0.315 RESID 16 (Q): HA 4.004 4.004 4.179 -0.175 RESID 16 (Q): H 9.109 9.109 8.177 0.932 RESID 17 (C): HA 4.341 4.341 4.588 -0.247 RESID 17 (C): H 7.154 7.154 7.479 -0.325 RESID 18 (H): HA 3.530 3.530 5.013 -1.483 RESID 18 (H): H 6.626 6.626 8.241 -1.615 RESID 19 (T): HA 4.514 4.514 4.554 -0.040 RESID 19 (T): H 7.223 7.223 8.699 -1.476 RESID 20 (V): HA 4.085 4.085 4.273 -0.188 RESID 20 (V): H 8.015 8.015 8.912 -0.897 RESID 21 (E): HA 4.158 4.158 4.214 -0.056 RESID 21 (E): H 8.343 8.343 8.234 0.109 RESID 22 (K): HA 3.149 3.149 3.546 -0.397 RESID 22 (K): H 8.673 8.673 7.910 0.763 RESID 23 (G): H 9.308 9.308 8.318 0.990 RESID 24 (G): H 7.977 7.977 7.460 0.517 RESID 25 (P): HA 4.131 4.131 4.142 -0.011 RESID 26 (H): HA 4.261 4.261 4.686 -0.425 RESID 26 (H): H 8.337 8.337 8.493 -0.156 RESID 27 (K): HA 4.197 4.197 4.517 -0.320 RESID 27 (K): H 7.722 7.722 7.831 -0.109 RESID 28 (V): HA 3.969 3.969 3.919 0.050 RESID 28 (V): H 7.175 7.175 8.380 -1.205 RESID 29 (G): H 7.759 7.759 7.228 0.531 RESID 30 (P): HA 3.538 3.538 4.106 -0.568 RESID 31 (N): HA 3.932 3.932 4.499 -0.567 RESID 31 (N): H 10.796 10.796 9.146 1.650 RESID 32 (L): HA 3.935 3.935 4.124 -0.189 RESID 32 (L): H 7.881 7.881 8.387 -0.506 RESID 33 (H): HA 3.866 3.866 4.933 -1.067 RESID 33 (H): H 7.395 7.395 8.575 -1.180 RESID 34 (G): H 9.005 9.005 8.490 0.515 RESID 35 (I): HA 3.968 3.968 3.661 0.307 RESID 35 (I): H 7.217 7.217 7.763 -0.546 RESID 36 (F): HA 4.306 4.306 4.654 -0.348 RESID 36 (F): H 7.890 7.890 7.494 0.396 RESID 37 (G): H 8.792 8.792 8.029 0.763 RESID 38 (R): HA 4.851 4.851 3.917 0.934 RESID 38 (R): H 7.974 7.974 8.707 -0.733 RESID 39 (H): HA 5.616 5.616 4.655 0.961 RESID 39 (H): H 7.894 7.894 8.256 -0.362 RESID 40 (S): HA 5.060 5.060 4.305 0.755 RESID 40 (S): H 8.779 8.779 8.531 0.248 RESID 41 (G): H 8.279 8.279 8.794 -0.515 RESID 42 (Q): HA 4.659 4.659 4.435 0.224 RESID 42 (Q): H 8.725 8.725 7.696 1.029 RESID 43 (A): HA 4.141 4.141 4.389 -0.248 RESID 43 (A): H 8.725 8.725 8.262 0.463 RESID 44 (E): HA 4.281 4.281 4.172 0.109 RESID 44 (E): H 8.863 8.863 8.735 0.128 RESID 45 (G): H 8.861 8.861 8.653 0.208 RESID 46 (Y): HA 4.031 4.031 4.253 -0.222 RESID 46 (Y): H 7.208 7.208 6.923 0.285 RESID 47 (S): HA 4.411 4.411 4.371 0.040 RESID 47 (S): H 7.047 7.047 7.271 -0.224 RESID 48 (Y): HA 5.260 5.260 4.820 0.440 RESID 48 (Y): H 8.290 8.290 8.361 -0.071 RESID 49 (T): HA 4.521 4.521 4.257 0.264 RESID 49 (T): H 10.374 10.374 8.340 2.034 RESID 50 (D): HA 4.131 4.131 4.338 -0.207 RESID 50 (D): H 8.689 8.689 8.833 -0.144 RESID 51 (A): HA 3.902 3.902 3.882 0.020 RESID 51 (A): H 7.709 7.709 7.964 -0.255 RESID 52 (N): HA 4.141 4.141 4.438 -0.297 RESID 52 (N): H 8.285 8.285 7.632 0.653 RESID 53 (I): HA 3.354 3.354 3.741 -0.387 RESID 53 (I): H 7.708 7.708 7.498 0.210 RESID 54 (K): HA 3.874 3.874 3.994 -0.119 RESID 54 (K): H 9.160 9.160 8.557 0.603 RESID 55 (K): HA 3.834 3.834 4.139 -0.305 RESID 55 (K): H 7.484 7.484 7.790 -0.306 RESID 56 (N): HA 4.297 4.297 4.188 0.110 RESID 56 (N): H 7.052 7.052 7.882 -0.830 RESID 57 (V): HA 3.708 3.708 4.251 -0.543 RESID 57 (V): H 7.420 7.420 8.251 -0.831 RESID 58 (L): HA 3.841 3.841 4.615 -0.774 RESID 58 (L): H 8.346 8.346 7.974 0.372 RESID 59 (W): HA 5.061 5.061 4.555 0.506 RESID 59 (W): H 8.014 8.014 8.489 -0.475 RESID 60 (D): HA 4.982 4.982 5.132 -0.150 RESID 60 (D): H 9.639 9.639 8.792 0.847 RESID 61 (E): HA 3.665 3.665 4.025 -0.360 RESID 61 (E): H 10.320 10.320 8.907 1.413 RESID 62 (N): HA 4.621 4.621 4.657 -0.036 RESID 62 (N): H 8.337 8.337 8.691 -0.354 RESID 63 (N): HA 4.569 4.569 4.638 -0.069 RESID 63 (N): H 9.641 9.641 8.518 1.123 RESID 64 (M): H 9.001 9.001 8.507 0.494 RESID 65 (S): HA 3.915 3.915 4.161 -0.246 RESID 65 (S): H 7.867 7.867 7.932 -0.065 RESID 66 (E): HA 3.840 3.840 4.265 -0.425 RESID 66 (E): H 7.837 7.837 7.699 0.138 RESID 67 (Y): HA 3.869 3.869 4.602 -0.733 RESID 67 (Y): H 8.463 8.463 8.479 -0.016 RESID 68 (L): HA 3.377 3.377 3.668 -0.291 RESID 68 (L): H 8.164 8.164 8.207 -0.043 RESID 69 (T): HA 3.811 3.811 4.111 -0.300 RESID 69 (T): H 7.428 7.428 7.998 -0.570 RESID 70 (N): HA 4.317 4.317 5.080 -0.763 RESID 70 (N): H 6.486 6.486 8.558 -2.072 RESID 71 (H): HA 4.215 4.215 4.813 -0.598 RESID 71 (H): H 9.673 9.673 8.277 1.396 RESID 72 (A): HA 3.898 3.898 4.594 -0.696 RESID 72 (A): H 7.763 7.763 8.048 -0.285 RESID 73 (K): HA 4.214 4.214 4.066 0.148 RESID 73 (K): H 7.163 7.163 8.548 -1.385 RESID 74 (Y): HA 4.093 4.093 4.292 -0.199 RESID 74 (Y): H 7.351 7.351 8.218 -0.867 RESID 75 (I): HA 4.103 4.103 4.287 -0.184 RESID 75 (I): H 8.335 8.335 7.407 0.928 RESID 77 (G): H 8.794 8.794 8.697 0.097 RESID 78 (T): HA 4.691 4.691 4.141 0.550 RESID 78 (T): H 8.171 8.171 7.675 0.496 RESID 79 (K): HA 4.293 4.293 4.556 -0.263 RESID 79 (K): H 8.790 8.790 8.446 0.344 RESID 80 (M): HA 3.102 3.102 4.757 -1.655 RESID 80 (M): H 7.058 7.058 8.955 -1.897 RESID 81 (A): HA 4.212 4.212 4.207 0.005 RESID 81 (A): H 8.152 8.152 8.806 -0.654 RESID 82 (F): HA 4.369 4.369 4.083 0.286 RESID 82 (F): H 6.361 6.361 8.100 -1.739 RESID 84 (G): H 8.982 8.982 8.143 0.839 RESID 85 (L): H 8.462 8.462 8.429 0.033 RESID 86 (K): HA 3.968 3.968 4.040 -0.072 RESID 86 (K): H 8.707 8.707 8.795 -0.088 RESID 87 (K): HA 4.791 4.791 4.127 0.664 RESID 87 (K): H 8.984 8.984 8.161 0.823 RESID 88 (E): HA 3.847 3.847 3.808 0.039 RESID 88 (E): H 9.115 9.115 8.207 0.908 RESID 89 (K): HA 3.968 3.968 3.969 -0.001 RESID 89 (K): H 8.809 8.809 8.476 0.333 RESID 90 (D): HA 4.019 4.019 4.479 -0.460 RESID 90 (D): H 6.540 6.540 8.559 -2.019 RESID 91 (R): HA 3.937 3.937 4.101 -0.164 RESID 91 (R): H 7.653 7.653 8.221 -0.568 RESID 92 (N): HA 3.970 3.970 4.530 -0.560 RESID 92 (N): H 8.843 8.843 8.040 0.803 RESID 93 (D): HA 4.262 4.262 4.536 -0.274 RESID 93 (D): H 8.850 8.850 7.897 0.953 RESID 94 (L): HA 4.250 4.250 4.088 0.162 RESID 94 (L): H 8.711 8.711 7.297 1.414 RESID 95 (I): HA 3.653 3.653 3.419 0.234 RESID 95 (I): H 9.304 9.304 7.430 1.874 RESID 96 (T): HA 3.890 3.890 4.006 -0.116 RESID 96 (T): H 8.346 8.346 7.697 0.649 RESID 97 (Y): HA 4.129 4.129 4.080 0.049 RESID 97 (Y): H 8.017 8.017 7.714 0.303 RESID 98 (L): HA 3.360 3.360 3.761 -0.401 RESID 98 (L): H 9.407 9.407 8.175 1.232 RESID 99 (K): HA 3.492 3.492 3.504 -0.012 RESID 99 (K): H 8.846 8.846 7.331 1.515 RESID 100 (K): HA 4.123 4.123 3.887 0.236 RESID 100 (K): H 6.661 6.661 7.134 -0.473 RESID 101 (A): HA 3.931 3.931 3.709 0.222 RESID 101 (A): H 8.465 8.465 7.195 1.270 RESID 102 (T): HA 3.967 3.967 4.200 -0.233 RESID 102 (T): H 7.385 7.385 7.295 0.090 N HA C CA CB H RESID -2 (K): ----- -0.297 ----- ----- ----- -1.906 RESID 2 (S): ----- 0.038 ----- ----- ----- 1.103 RESID 3 (A): ----- -0.348 ----- ----- ----- -1.312 RESID 4 (K): ----- 0.312 ----- ----- ----- 0.403 RESID 5 (K): ----- 0.083 ----- ----- ----- 0.264 RESID 6 (G): ----- ----- ----- ----- ----- 1.036 RESID 7 (A): ----- -0.608 ----- ----- ----- -0.350 RESID 8 (T): ----- -0.033 ----- ----- ----- -0.210 RESID 9 (L): ----- -0.047 ----- ----- ----- 0.581 RESID 10 (F): ----- -0.004 ----- ----- ----- 0.242 RESID 11 (K): ----- -0.055 ----- ----- ----- 0.016 RESID 12 (T): ----- 0.051 ----- ----- ----- -0.099 RESID 13 (R): ----- 0.686 ----- ----- ----- 1.144 RESID 14 (C): ----- 1.112 ----- ----- ----- -0.595 RESID 15 (L): ----- -0.201 ----- ----- ----- -0.315 RESID 16 (Q): ----- -0.175 ----- ----- ----- 0.932 RESID 17 (C): ----- -0.247 ----- ----- ----- -0.325 RESID 18 (H): ----- -1.483 ----- ----- ----- -1.615 RESID 19 (T): ----- -0.040 ----- ----- ----- -1.476 RESID 20 (V): ----- -0.188 ----- ----- ----- -0.897 RESID 21 (E): ----- -0.056 ----- ----- ----- 0.109 RESID 22 (K): ----- -0.397 ----- ----- ----- 0.763 RESID 23 (G): ----- ----- ----- ----- ----- 0.990 RESID 24 (G): ----- ----- ----- ----- ----- 0.517 RESID 25 (P): ----- -0.011 ----- ----- ----- ----- RESID 26 (H): ----- -0.425 ----- ----- ----- -0.156 RESID 27 (K): ----- -0.320 ----- ----- ----- -0.109 RESID 28 (V): ----- 0.050 ----- ----- ----- -1.205 RESID 29 (G): ----- ----- ----- ----- ----- 0.531 RESID 30 (P): ----- -0.568 ----- ----- ----- ----- RESID 31 (N): ----- -0.567 ----- ----- ----- 1.650 RESID 32 (L): ----- -0.189 ----- ----- ----- -0.506 RESID 33 (H): ----- -1.067 ----- ----- ----- -1.180 RESID 34 (G): ----- ----- ----- ----- ----- 0.515 RESID 35 (I): ----- 0.307 ----- ----- ----- -0.546 RESID 36 (F): ----- -0.348 ----- ----- ----- 0.396 RESID 37 (G): ----- ----- ----- ----- ----- 0.763 RESID 38 (R): ----- 0.934 ----- ----- ----- -0.733 RESID 39 (H): ----- 0.961 ----- ----- ----- -0.362 RESID 40 (S): ----- 0.755 ----- ----- ----- 0.248 RESID 41 (G): ----- ----- ----- ----- ----- -0.515 RESID 42 (Q): ----- 0.224 ----- ----- ----- 1.029 RESID 43 (A): ----- -0.248 ----- ----- ----- 0.463 RESID 44 (E): ----- 0.109 ----- ----- ----- 0.128 RESID 45 (G): ----- ----- ----- ----- ----- 0.208 RESID 46 (Y): ----- -0.222 ----- ----- ----- 0.285 RESID 47 (S): ----- 0.040 ----- ----- ----- -0.224 RESID 48 (Y): ----- 0.440 ----- ----- ----- -0.071 RESID 49 (T): ----- 0.264 ----- ----- ----- 2.034 RESID 50 (D): ----- -0.207 ----- ----- ----- -0.144 RESID 51 (A): ----- 0.020 ----- ----- ----- -0.255 RESID 52 (N): ----- -0.297 ----- ----- ----- 0.653 RESID 53 (I): ----- -0.387 ----- ----- ----- 0.210 RESID 54 (K): ----- -0.119 ----- ----- ----- 0.603 RESID 55 (K): ----- -0.305 ----- ----- ----- -0.306 RESID 56 (N): ----- 0.110 ----- ----- ----- -0.830 RESID 57 (V): ----- -0.543 ----- ----- ----- -0.831 RESID 58 (L): ----- -0.774 ----- ----- ----- 0.372 RESID 59 (W): ----- 0.506 ----- ----- ----- -0.475 RESID 60 (D): ----- -0.150 ----- ----- ----- 0.847 RESID 61 (E): ----- -0.360 ----- ----- ----- 1.413 RESID 62 (N): ----- -0.036 ----- ----- ----- -0.354 RESID 63 (N): ----- -0.069 ----- ----- ----- 1.123 RESID 64 (M): ----- ----- ----- ----- ----- 0.494 RESID 65 (S): ----- -0.246 ----- ----- ----- -0.065 RESID 66 (E): ----- -0.425 ----- ----- ----- 0.138 RESID 67 (Y): ----- -0.733 ----- ----- ----- -0.016 RESID 68 (L): ----- -0.291 ----- ----- ----- -0.043 RESID 69 (T): ----- -0.300 ----- ----- ----- -0.570 RESID 70 (N): ----- -0.763 ----- ----- ----- -2.072 RESID 71 (H): ----- -0.598 ----- ----- ----- 1.396 RESID 72 (A): ----- -0.696 ----- ----- ----- -0.285 RESID 73 (K): ----- 0.148 ----- ----- ----- -1.385 RESID 74 (Y): ----- -0.199 ----- ----- ----- -0.867 RESID 75 (I): ----- -0.184 ----- ----- ----- 0.928 RESID 77 (G): ----- ----- ----- ----- ----- 0.097 RESID 78 (T): ----- 0.550 ----- ----- ----- 0.496 RESID 79 (K): ----- -0.263 ----- ----- ----- 0.344 RESID 80 (M): ----- -1.655 ----- ----- ----- -1.897 RESID 81 (A): ----- 0.005 ----- ----- ----- -0.654 RESID 82 (F): ----- 0.286 ----- ----- ----- -1.739 RESID 84 (G): ----- ----- ----- ----- ----- 0.839 RESID 85 (L): ----- ----- ----- ----- ----- 0.033 RESID 86 (K): ----- -0.072 ----- ----- ----- -0.088 RESID 87 (K): ----- 0.664 ----- ----- ----- 0.823 RESID 88 (E): ----- 0.039 ----- ----- ----- 0.908 RESID 89 (K): ----- -0.001 ----- ----- ----- 0.333 RESID 90 (D): ----- -0.460 ----- ----- ----- -2.019 RESID 91 (R): ----- -0.164 ----- ----- ----- -0.568 RESID 92 (N): ----- -0.560 ----- ----- ----- 0.803 RESID 93 (D): ----- -0.274 ----- ----- ----- 0.953 RESID 94 (L): ----- 0.162 ----- ----- ----- 1.414 RESID 95 (I): ----- 0.234 ----- ----- ----- 1.874 RESID 96 (T): ----- -0.116 ----- ----- ----- 0.649 RESID 97 (Y): ----- 0.049 ----- ----- ----- 0.303 RESID 98 (L): ----- -0.401 ----- ----- ----- 1.232 RESID 99 (K): ----- -0.012 ----- ----- ----- 1.515 RESID 100 (K): ----- 0.236 ----- ----- ----- -0.473 RESID 101 (A): ----- 0.222 ----- ----- ----- 1.270 RESID 102 (T): ----- -0.233 ----- ----- ----- 0.090 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.603 ppm Count: 105 Average Difference: 0.158 +/- 0.584 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: 0.885 ppm Count: 99 Average Difference: -0.083 +/- 0.885 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.744 -0.263 RESID -3 (F): H 8.881 8.881 7.534 1.347 RESID -2 (K): HA 3.873 3.873 4.203 -0.330 RESID -2 (K): H 6.768 6.768 8.631 -1.863 RESID 2 (S): HA 4.840 4.840 4.777 0.063 RESID 2 (S): H 9.588 9.588 8.461 1.127 RESID 3 (A): HA 4.033 4.033 4.370 -0.337 RESID 3 (A): H 7.706 7.706 8.997 -1.291 RESID 4 (K): HA 4.329 4.329 4.023 0.306 RESID 4 (K): H 8.465 8.465 8.028 0.437 RESID 5 (K): HA 4.155 4.155 4.061 0.094 RESID 5 (K): H 7.893 7.893 7.712 0.181 RESID 6 (G): H 8.906 8.906 7.897 1.009 RESID 7 (A): HA 2.418 2.418 3.003 -0.585 RESID 7 (A): H 8.157 8.157 8.544 -0.387 RESID 8 (T): HA 3.940 3.940 3.987 -0.047 RESID 8 (T): H 7.325 7.325 7.696 -0.371 RESID 9 (L): HA 4.109 4.109 4.113 -0.004 RESID 9 (L): H 8.044 8.044 7.470 0.574 RESID 10 (F): HA 4.048 4.048 4.105 -0.057 RESID 10 (F): H 8.956 8.956 8.715 0.241 RESID 11 (K): HA 4.018 4.018 4.083 -0.065 RESID 11 (K): H 8.433 8.433 8.605 -0.172 RESID 12 (T): HA 4.305 4.305 4.249 0.056 RESID 12 (T): H 8.023 8.023 8.165 -0.142 RESID 13 (R): HA 5.317 5.317 4.598 0.719 RESID 13 (R): H 8.745 8.745 7.539 1.206 RESID 14 (C): HA 5.441 5.441 4.357 1.084 RESID 14 (C): H 8.022 8.022 8.586 -0.564 RESID 15 (L): HA 4.144 4.144 3.966 0.178 RESID 15 (L): H 7.325 7.325 7.954 -0.629 RESID 16 (Q): HA 4.004 4.004 4.095 -0.091 RESID 16 (Q): H 9.109 9.109 8.383 0.726 RESID 17 (C): HA 4.341 4.341 4.429 -0.088 RESID 17 (C): H 7.154 7.154 7.500 -0.346 RESID 18 (H): HA 3.530 3.530 4.674 -1.144 RESID 18 (H): H 6.626 6.626 8.377 -1.751 RESID 19 (T): HA 4.514 4.514 4.052 0.462 RESID 19 (T): H 7.223 7.223 7.702 -0.479 RESID 20 (V): HA 4.085 4.085 4.262 -0.177 RESID 20 (V): H 8.015 8.015 8.770 -0.755 RESID 21 (E): HA 4.158 4.158 4.300 -0.142 RESID 21 (E): H 8.343 8.343 8.576 -0.233 RESID 22 (K): HA 3.149 3.149 3.642 -0.493 RESID 22 (K): H 8.673 8.673 8.170 0.503 RESID 23 (G): H 9.308 9.308 8.297 1.011 RESID 24 (G): H 7.977 7.977 7.820 0.157 RESID 25 (P): HA 4.131 4.131 4.220 -0.089 RESID 26 (H): HA 4.261 4.261 4.213 0.048 RESID 26 (H): H 8.337 8.337 8.356 -0.019 RESID 27 (K): HA 4.197 4.197 3.981 0.216 RESID 27 (K): H 7.722 7.722 7.833 -0.111 RESID 28 (V): HA 3.969 3.969 3.959 0.010 RESID 28 (V): H 7.175 7.175 8.462 -1.287 RESID 29 (G): H 7.759 7.759 7.600 0.159 RESID 30 (P): HA 3.538 3.538 3.920 -0.382 RESID 31 (N): HA 3.932 3.932 4.675 -0.743 RESID 31 (N): H 10.796 10.796 9.000 1.796 RESID 32 (L): HA 3.935 3.935 4.074 -0.139 RESID 32 (L): H 7.881 7.881 8.461 -0.580 RESID 33 (H): HA 3.866 3.866 4.766 -0.899 RESID 33 (H): H 7.395 7.395 8.535 -1.140 RESID 34 (G): H 9.005 9.005 8.606 0.399 RESID 35 (I): HA 3.968 3.968 3.759 0.209 RESID 35 (I): H 7.217 7.217 8.004 -0.787 RESID 36 (F): HA 4.306 4.306 4.736 -0.430 RESID 36 (F): H 7.890 7.890 7.654 0.236 RESID 37 (G): H 8.792 8.792 8.613 0.179 RESID 38 (R): HA 4.851 4.851 4.779 0.072 RESID 38 (R): H 7.974 7.974 8.307 -0.333 RESID 39 (H): HA 5.616 5.616 4.315 1.301 RESID 39 (H): H 7.894 7.894 8.315 -0.421 RESID 40 (S): HA 5.060 5.060 4.252 0.808 RESID 40 (S): H 8.779 8.779 8.475 0.304 RESID 41 (G): H 8.279 8.279 8.504 -0.225 RESID 42 (Q): HA 4.659 4.659 4.001 0.658 RESID 42 (Q): H 8.725 8.725 8.673 0.052 RESID 43 (A): HA 4.141 4.141 4.830 -0.689 RESID 43 (A): H 8.725 8.725 7.969 0.756 RESID 44 (E): HA 4.281 4.281 4.118 0.163 RESID 44 (E): H 8.863 8.863 9.047 -0.184 RESID 45 (G): H 8.861 8.861 8.185 0.676 RESID 46 (Y): HA 4.031 4.031 4.083 -0.052 RESID 46 (Y): H 7.208 7.208 6.591 0.617 RESID 47 (S): HA 4.411 4.411 4.240 0.171 RESID 47 (S): H 7.047 7.047 7.310 -0.263 RESID 48 (Y): HA 5.260 5.260 4.811 0.449 RESID 48 (Y): H 8.290 8.290 8.327 -0.037 RESID 49 (T): HA 4.521 4.521 4.261 0.260 RESID 49 (T): H 10.374 10.374 8.430 1.944 RESID 50 (D): HA 4.131 4.131 4.342 -0.211 RESID 50 (D): H 8.689 8.689 8.844 -0.155 RESID 51 (A): HA 3.902 3.902 3.906 -0.004 RESID 51 (A): H 7.709 7.709 7.994 -0.285 RESID 52 (N): HA 4.141 4.141 4.432 -0.291 RESID 52 (N): H 8.285 8.285 7.634 0.651 RESID 53 (I): HA 3.354 3.354 3.713 -0.359 RESID 53 (I): H 7.708 7.708 7.526 0.182 RESID 54 (K): HA 3.874 3.874 3.996 -0.122 RESID 54 (K): H 9.160 9.160 8.602 0.558 RESID 55 (K): HA 3.834 3.834 4.158 -0.324 RESID 55 (K): H 7.484 7.484 7.707 -0.223 RESID 56 (N): HA 4.297 4.297 4.249 0.048 RESID 56 (N): H 7.052 7.052 7.922 -0.870 RESID 57 (V): HA 3.708 3.708 4.155 -0.447 RESID 57 (V): H 7.420 7.420 8.304 -0.884 RESID 58 (L): HA 3.841 3.841 4.473 -0.632 RESID 58 (L): H 8.346 8.346 8.080 0.266 RESID 59 (W): HA 5.061 5.061 4.482 0.579 RESID 59 (W): H 8.014 8.014 8.409 -0.395 RESID 60 (D): HA 4.982 4.982 5.136 -0.154 RESID 60 (D): H 9.639 9.639 8.416 1.223 RESID 61 (E): HA 3.665 3.665 4.091 -0.426 RESID 61 (E): H 10.320 10.320 8.940 1.380 RESID 62 (N): HA 4.621 4.621 4.583 0.038 RESID 62 (N): H 8.337 8.337 8.657 -0.320 RESID 63 (N): HA 4.569 4.569 4.539 0.030 RESID 63 (N): H 9.641 9.641 8.220 1.421 RESID 64 (M): H 9.001 9.001 8.726 0.275 RESID 65 (S): HA 3.915 3.915 4.044 -0.129 RESID 65 (S): H 7.867 7.867 7.947 -0.080 RESID 66 (E): HA 3.840 3.840 4.302 -0.462 RESID 66 (E): H 7.837 7.837 7.747 0.090 RESID 67 (Y): HA 3.869 3.869 4.686 -0.818 RESID 67 (Y): H 8.463 8.463 8.297 0.166 RESID 68 (L): HA 3.377 3.377 3.552 -0.175 RESID 68 (L): H 8.164 8.164 7.853 0.311 RESID 69 (T): HA 3.811 3.811 4.119 -0.308 RESID 69 (T): H 7.428 7.428 7.767 -0.339 RESID 70 (N): HA 4.317 4.317 5.082 -0.765 RESID 70 (N): H 6.486 6.486 8.465 -1.979 RESID 71 (H): HA 4.215 4.215 4.946 -0.731 RESID 71 (H): H 9.673 9.673 7.795 1.878 RESID 72 (A): HA 3.898 3.898 4.178 -0.280 RESID 72 (A): H 7.763 7.763 8.753 -0.990 RESID 73 (K): HA 4.214 4.214 4.167 0.047 RESID 73 (K): H 7.163 7.163 8.535 -1.372 RESID 74 (Y): HA 4.093 4.093 4.674 -0.581 RESID 74 (Y): H 7.351 7.351 7.768 -0.417 RESID 75 (I): HA 4.103 4.103 4.468 -0.365 RESID 75 (I): H 8.335 8.335 7.125 1.210 RESID 77 (G): H 8.794 8.794 7.970 0.824 RESID 78 (T): HA 4.691 4.691 4.195 0.496 RESID 78 (T): H 8.171 8.171 7.761 0.410 RESID 79 (K): HA 4.293 4.293 4.380 -0.087 RESID 79 (K): H 8.790 8.790 8.420 0.370 RESID 80 (M): HA 3.102 3.102 4.648 -1.546 RESID 80 (M): H 7.058 7.058 8.462 -1.404 RESID 81 (A): HA 4.212 4.212 4.351 -0.139 RESID 81 (A): H 8.152 8.152 8.346 -0.194 RESID 82 (F): HA 4.369 4.369 4.452 -0.083 RESID 82 (F): H 6.361 6.361 7.732 -1.371 RESID 84 (G): H 8.982 8.982 8.184 0.798 RESID 85 (L): H 8.462 8.462 8.475 -0.013 RESID 86 (K): HA 3.968 3.968 4.004 -0.036 RESID 86 (K): H 8.707 8.707 8.802 -0.095 RESID 87 (K): HA 4.791 4.791 4.141 0.650 RESID 87 (K): H 8.984 8.984 8.285 0.699 RESID 88 (E): HA 3.847 3.847 3.889 -0.042 RESID 88 (E): H 9.115 9.115 8.278 0.837 RESID 89 (K): HA 3.968 3.968 4.012 -0.044 RESID 89 (K): H 8.809 8.809 8.246 0.563 RESID 90 (D): HA 4.019 4.019 4.496 -0.477 RESID 90 (D): H 6.540 6.540 8.541 -2.001 RESID 91 (R): HA 3.937 3.937 4.032 -0.095 RESID 91 (R): H 7.653 7.653 8.228 -0.575 RESID 92 (N): HA 3.970 3.970 4.433 -0.463 RESID 92 (N): H 8.843 8.843 8.091 0.751 RESID 93 (D): HA 4.262 4.262 4.555 -0.293 RESID 93 (D): H 8.850 8.850 7.572 1.278 RESID 94 (L): HA 4.250 4.250 3.962 0.288 RESID 94 (L): H 8.711 8.711 7.639 1.072 RESID 95 (I): HA 3.653 3.653 3.548 0.105 RESID 95 (I): H 9.304 9.304 7.570 1.734 RESID 96 (T): HA 3.890 3.890 4.152 -0.262 RESID 96 (T): H 8.346 8.346 7.749 0.597 RESID 97 (Y): HA 4.129 4.129 4.085 0.044 RESID 97 (Y): H 8.017 8.017 7.787 0.230 RESID 98 (L): HA 3.360 3.360 3.669 -0.309 RESID 98 (L): H 9.407 9.407 8.235 1.172 RESID 99 (K): HA 3.492 3.492 3.448 0.044 RESID 99 (K): H 8.846 8.846 7.457 1.389 RESID 100 (K): HA 4.123 4.123 3.873 0.250 RESID 100 (K): H 6.661 6.661 7.290 -0.629 RESID 101 (A): HA 3.931 3.931 3.632 0.299 RESID 101 (A): H 8.465 8.465 6.972 1.493 RESID 102 (T): HA 3.967 3.967 4.296 -0.329 RESID 102 (T): H 7.385 7.385 7.339 0.046 N HA C CA CB H RESID -2 (K): ----- -0.330 ----- ----- ----- -1.863 RESID 2 (S): ----- 0.063 ----- ----- ----- 1.127 RESID 3 (A): ----- -0.337 ----- ----- ----- -1.291 RESID 4 (K): ----- 0.306 ----- ----- ----- 0.437 RESID 5 (K): ----- 0.094 ----- ----- ----- 0.181 RESID 6 (G): ----- ----- ----- ----- ----- 1.009 RESID 7 (A): ----- -0.585 ----- ----- ----- -0.387 RESID 8 (T): ----- -0.047 ----- ----- ----- -0.371 RESID 9 (L): ----- -0.004 ----- ----- ----- 0.574 RESID 10 (F): ----- -0.057 ----- ----- ----- 0.241 RESID 11 (K): ----- -0.065 ----- ----- ----- -0.172 RESID 12 (T): ----- 0.056 ----- ----- ----- -0.142 RESID 13 (R): ----- 0.719 ----- ----- ----- 1.206 RESID 14 (C): ----- 1.084 ----- ----- ----- -0.564 RESID 15 (L): ----- 0.178 ----- ----- ----- -0.629 RESID 16 (Q): ----- -0.091 ----- ----- ----- 0.726 RESID 17 (C): ----- -0.088 ----- ----- ----- -0.346 RESID 18 (H): ----- -1.144 ----- ----- ----- -1.751 RESID 19 (T): ----- 0.462 ----- ----- ----- -0.479 RESID 20 (V): ----- -0.177 ----- ----- ----- -0.755 RESID 21 (E): ----- -0.142 ----- ----- ----- -0.233 RESID 22 (K): ----- -0.493 ----- ----- ----- 0.503 RESID 23 (G): ----- ----- ----- ----- ----- 1.011 RESID 24 (G): ----- ----- ----- ----- ----- 0.157 RESID 25 (P): ----- -0.089 ----- ----- ----- ----- RESID 26 (H): ----- 0.048 ----- ----- ----- -0.019 RESID 27 (K): ----- 0.216 ----- ----- ----- -0.111 RESID 28 (V): ----- 0.010 ----- ----- ----- -1.287 RESID 29 (G): ----- ----- ----- ----- ----- 0.159 RESID 30 (P): ----- -0.382 ----- ----- ----- ----- RESID 31 (N): ----- -0.743 ----- ----- ----- 1.796 RESID 32 (L): ----- -0.139 ----- ----- ----- -0.580 RESID 33 (H): ----- -0.899 ----- ----- ----- -1.140 RESID 34 (G): ----- ----- ----- ----- ----- 0.399 RESID 35 (I): ----- 0.209 ----- ----- ----- -0.787 RESID 36 (F): ----- -0.430 ----- ----- ----- 0.236 RESID 37 (G): ----- ----- ----- ----- ----- 0.179 RESID 38 (R): ----- 0.072 ----- ----- ----- -0.333 RESID 39 (H): ----- 1.301 ----- ----- ----- -0.421 RESID 40 (S): ----- 0.808 ----- ----- ----- 0.304 RESID 41 (G): ----- ----- ----- ----- ----- -0.225 RESID 42 (Q): ----- 0.658 ----- ----- ----- 0.052 RESID 43 (A): ----- -0.689 ----- ----- ----- 0.756 RESID 44 (E): ----- 0.163 ----- ----- ----- -0.184 RESID 45 (G): ----- ----- ----- ----- ----- 0.676 RESID 46 (Y): ----- -0.052 ----- ----- ----- 0.617 RESID 47 (S): ----- 0.171 ----- ----- ----- -0.263 RESID 48 (Y): ----- 0.449 ----- ----- ----- -0.037 RESID 49 (T): ----- 0.260 ----- ----- ----- 1.944 RESID 50 (D): ----- -0.211 ----- ----- ----- -0.155 RESID 51 (A): ----- -0.004 ----- ----- ----- -0.285 RESID 52 (N): ----- -0.291 ----- ----- ----- 0.651 RESID 53 (I): ----- -0.359 ----- ----- ----- 0.182 RESID 54 (K): ----- -0.122 ----- ----- ----- 0.558 RESID 55 (K): ----- -0.324 ----- ----- ----- -0.223 RESID 56 (N): ----- 0.048 ----- ----- ----- -0.870 RESID 57 (V): ----- -0.447 ----- ----- ----- -0.884 RESID 58 (L): ----- -0.632 ----- ----- ----- 0.266 RESID 59 (W): ----- 0.579 ----- ----- ----- -0.395 RESID 60 (D): ----- -0.154 ----- ----- ----- 1.223 RESID 61 (E): ----- -0.426 ----- ----- ----- 1.380 RESID 62 (N): ----- 0.038 ----- ----- ----- -0.320 RESID 63 (N): ----- 0.030 ----- ----- ----- 1.421 RESID 64 (M): ----- ----- ----- ----- ----- 0.275 RESID 65 (S): ----- -0.129 ----- ----- ----- -0.080 RESID 66 (E): ----- -0.462 ----- ----- ----- 0.090 RESID 67 (Y): ----- -0.818 ----- ----- ----- 0.166 RESID 68 (L): ----- -0.175 ----- ----- ----- 0.311 RESID 69 (T): ----- -0.308 ----- ----- ----- -0.339 RESID 70 (N): ----- -0.765 ----- ----- ----- -1.979 RESID 71 (H): ----- -0.731 ----- ----- ----- 1.878 RESID 72 (A): ----- -0.280 ----- ----- ----- -0.990 RESID 73 (K): ----- 0.047 ----- ----- ----- -1.372 RESID 74 (Y): ----- -0.581 ----- ----- ----- -0.417 RESID 75 (I): ----- -0.365 ----- ----- ----- 1.210 RESID 77 (G): ----- ----- ----- ----- ----- 0.824 RESID 78 (T): ----- 0.496 ----- ----- ----- 0.410 RESID 79 (K): ----- -0.087 ----- ----- ----- 0.370 RESID 80 (M): ----- -1.546 ----- ----- ----- -1.404 RESID 81 (A): ----- -0.139 ----- ----- ----- -0.194 RESID 82 (F): ----- -0.083 ----- ----- ----- -1.371 RESID 84 (G): ----- ----- ----- ----- ----- 0.798 RESID 85 (L): ----- ----- ----- ----- ----- -0.013 RESID 86 (K): ----- -0.036 ----- ----- ----- -0.095 RESID 87 (K): ----- 0.650 ----- ----- ----- 0.699 RESID 88 (E): ----- -0.042 ----- ----- ----- 0.837 RESID 89 (K): ----- -0.044 ----- ----- ----- 0.563 RESID 90 (D): ----- -0.477 ----- ----- ----- -2.001 RESID 91 (R): ----- -0.095 ----- ----- ----- -0.575 RESID 92 (N): ----- -0.463 ----- ----- ----- 0.751 RESID 93 (D): ----- -0.293 ----- ----- ----- 1.278 RESID 94 (L): ----- 0.288 ----- ----- ----- 1.072 RESID 95 (I): ----- 0.105 ----- ----- ----- 1.734 RESID 96 (T): ----- -0.262 ----- ----- ----- 0.597 RESID 97 (Y): ----- 0.044 ----- ----- ----- 0.230 RESID 98 (L): ----- -0.309 ----- ----- ----- 1.172 RESID 99 (K): ----- 0.044 ----- ----- ----- 1.389 RESID 100 (K): ----- 0.250 ----- ----- ----- -0.629 RESID 101 (A): ----- 0.299 ----- ----- ----- 1.493 RESID 102 (T): ----- -0.329 ----- ----- ----- 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.588 ppm Count: 105 Average Difference: 0.133 +/- 0.575 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: 0.876 ppm Count: 99 Average Difference: -0.107 +/- 0.874 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.692 -0.211 RESID -3 (F): H 8.881 8.881 8.467 0.414 RESID -2 (K): HA 3.873 3.873 4.095 -0.222 RESID -2 (K): H 6.768 6.768 8.526 -1.758 RESID 2 (S): HA 4.840 4.840 4.795 0.045 RESID 2 (S): H 9.588 9.588 8.399 1.189 RESID 3 (A): HA 4.033 4.033 4.336 -0.303 RESID 3 (A): H 7.706 7.706 8.972 -1.266 RESID 4 (K): HA 4.329 4.329 4.008 0.321 RESID 4 (K): H 8.465 8.465 8.266 0.199 RESID 5 (K): HA 4.155 4.155 4.058 0.097 RESID 5 (K): H 7.893 7.893 7.461 0.432 RESID 6 (G): H 8.906 8.906 7.908 0.998 RESID 7 (A): HA 2.418 2.418 3.204 -0.786 RESID 7 (A): H 8.157 8.157 8.570 -0.413 RESID 8 (T): HA 3.940 3.940 3.993 -0.053 RESID 8 (T): H 7.325 7.325 7.696 -0.371 RESID 9 (L): HA 4.109 4.109 4.082 0.027 RESID 9 (L): H 8.044 8.044 7.469 0.575 RESID 10 (F): HA 4.048 4.048 3.899 0.149 RESID 10 (F): H 8.956 8.956 8.683 0.273 RESID 11 (K): HA 4.018 4.018 4.094 -0.076 RESID 11 (K): H 8.433 8.433 8.155 0.278 RESID 12 (T): HA 4.305 4.305 4.329 -0.024 RESID 12 (T): H 8.023 8.023 7.966 0.057 RESID 13 (R): HA 5.317 5.317 4.560 0.757 RESID 13 (R): H 8.745 8.745 7.608 1.137 RESID 14 (C): HA 5.441 5.441 4.401 1.040 RESID 14 (C): H 8.022 8.022 8.303 -0.281 RESID 15 (L): HA 4.144 4.144 4.635 -0.491 RESID 15 (L): H 7.325 7.325 7.665 -0.340 RESID 16 (Q): HA 4.004 4.004 4.029 -0.025 RESID 16 (Q): H 9.109 9.109 8.109 1.000 RESID 17 (C): HA 4.341 4.341 4.478 -0.137 RESID 17 (C): H 7.154 7.154 8.003 -0.849 RESID 18 (H): HA 3.530 3.530 4.578 -1.048 RESID 18 (H): H 6.626 6.626 8.524 -1.898 RESID 19 (T): HA 4.514 4.514 4.062 0.452 RESID 19 (T): H 7.223 7.223 8.083 -0.860 RESID 20 (V): HA 4.085 4.085 3.934 0.151 RESID 20 (V): H 8.015 8.015 9.040 -1.025 RESID 21 (E): HA 4.158 4.158 4.276 -0.118 RESID 21 (E): H 8.343 8.343 8.387 -0.044 RESID 22 (K): HA 3.149 3.149 3.669 -0.520 RESID 22 (K): H 8.673 8.673 7.977 0.696 RESID 23 (G): H 9.308 9.308 8.094 1.214 RESID 24 (G): H 7.977 7.977 7.533 0.444 RESID 25 (P): HA 4.131 4.131 4.148 -0.017 RESID 26 (H): HA 4.261 4.261 4.602 -0.341 RESID 26 (H): H 8.337 8.337 8.455 -0.118 RESID 27 (K): HA 4.197 4.197 4.017 0.180 RESID 27 (K): H 7.722 7.722 8.323 -0.601 RESID 28 (V): HA 3.969 3.969 4.106 -0.137 RESID 28 (V): H 7.175 7.175 7.577 -0.402 RESID 29 (G): H 7.759 7.759 7.740 0.019 RESID 30 (P): HA 3.538 3.538 4.202 -0.664 RESID 31 (N): HA 3.932 3.932 4.613 -0.681 RESID 31 (N): H 10.796 10.796 9.097 1.699 RESID 32 (L): HA 3.935 3.935 4.076 -0.141 RESID 32 (L): H 7.881 7.881 8.461 -0.580 RESID 33 (H): HA 3.866 3.866 4.725 -0.859 RESID 33 (H): H 7.395 7.395 8.419 -1.024 RESID 34 (G): H 9.005 9.005 8.531 0.474 RESID 35 (I): HA 3.968 3.968 3.729 0.239 RESID 35 (I): H 7.217 7.217 7.912 -0.695 RESID 36 (F): HA 4.306 4.306 4.722 -0.416 RESID 36 (F): H 7.890 7.890 7.702 0.188 RESID 37 (G): H 8.792 8.792 8.538 0.254 RESID 38 (R): HA 4.851 4.851 4.659 0.192 RESID 38 (R): H 7.974 7.974 8.187 -0.213 RESID 39 (H): HA 5.616 5.616 4.214 1.402 RESID 39 (H): H 7.894 7.894 8.643 -0.749 RESID 40 (S): HA 5.060 5.060 4.746 0.314 RESID 40 (S): H 8.779 8.779 8.454 0.325 RESID 41 (G): H 8.279 8.279 8.583 -0.304 RESID 42 (Q): HA 4.659 4.659 4.429 0.230 RESID 42 (Q): H 8.725 8.725 8.470 0.255 RESID 43 (A): HA 4.141 4.141 4.495 -0.354 RESID 43 (A): H 8.725 8.725 8.153 0.572 RESID 44 (E): HA 4.281 4.281 4.147 0.134 RESID 44 (E): H 8.863 8.863 9.162 -0.299 RESID 45 (G): H 8.861 8.861 8.126 0.735 RESID 46 (Y): HA 4.031 4.031 3.835 0.196 RESID 46 (Y): H 7.208 7.208 7.048 0.160 RESID 47 (S): HA 4.411 4.411 4.291 0.120 RESID 47 (S): H 7.047 7.047 7.067 -0.020 RESID 48 (Y): HA 5.260 5.260 4.621 0.639 RESID 48 (Y): H 8.290 8.290 8.216 0.074 RESID 49 (T): HA 4.521 4.521 4.216 0.305 RESID 49 (T): H 10.374 10.374 8.598 1.776 RESID 50 (D): HA 4.131 4.131 4.257 -0.126 RESID 50 (D): H 8.689 8.689 8.777 -0.088 RESID 51 (A): HA 3.902 3.902 3.964 -0.062 RESID 51 (A): H 7.709 7.709 8.305 -0.596 RESID 52 (N): HA 4.141 4.141 4.418 -0.277 RESID 52 (N): H 8.285 8.285 8.743 -0.458 RESID 53 (I): HA 3.354 3.354 3.875 -0.521 RESID 53 (I): H 7.708 7.708 7.871 -0.163 RESID 54 (K): HA 3.874 3.874 3.977 -0.103 RESID 54 (K): H 9.160 9.160 8.200 0.960 RESID 55 (K): HA 3.834 3.834 4.156 -0.322 RESID 55 (K): H 7.484 7.484 7.639 -0.155 RESID 56 (N): HA 4.297 4.297 4.142 0.155 RESID 56 (N): H 7.052 7.052 7.957 -0.905 RESID 57 (V): HA 3.708 3.708 4.208 -0.500 RESID 57 (V): H 7.420 7.420 7.194 0.226 RESID 58 (L): HA 3.841 3.841 4.605 -0.764 RESID 58 (L): H 8.346 8.346 8.125 0.221 RESID 59 (W): HA 5.061 5.061 4.565 0.496 RESID 59 (W): H 8.014 8.014 8.301 -0.287 RESID 60 (D): HA 4.982 4.982 5.085 -0.103 RESID 60 (D): H 9.639 9.639 8.418 1.221 RESID 61 (E): HA 3.665 3.665 4.059 -0.394 RESID 61 (E): H 10.320 10.320 8.997 1.323 RESID 62 (N): HA 4.621 4.621 4.612 0.009 RESID 62 (N): H 8.337 8.337 8.545 -0.208 RESID 63 (N): HA 4.569 4.569 4.547 0.022 RESID 63 (N): H 9.641 9.641 8.306 1.335 RESID 64 (M): H 9.001 9.001 8.722 0.279 RESID 65 (S): HA 3.915 3.915 4.092 -0.177 RESID 65 (S): H 7.867 7.867 7.929 -0.062 RESID 66 (E): HA 3.840 3.840 4.303 -0.463 RESID 66 (E): H 7.837 7.837 7.730 0.107 RESID 67 (Y): HA 3.869 3.869 4.694 -0.825 RESID 67 (Y): H 8.463 8.463 8.319 0.144 RESID 68 (L): HA 3.377 3.377 3.679 -0.302 RESID 68 (L): H 8.164 8.164 8.206 -0.042 RESID 69 (T): HA 3.811 3.811 4.145 -0.334 RESID 69 (T): H 7.428 7.428 8.033 -0.605 RESID 70 (N): HA 4.317 4.317 5.005 -0.688 RESID 70 (N): H 6.486 6.486 8.570 -2.084 RESID 71 (H): HA 4.215 4.215 4.945 -0.730 RESID 71 (H): H 9.673 9.673 7.962 1.711 RESID 72 (A): HA 3.898 3.898 4.387 -0.489 RESID 72 (A): H 7.763 7.763 8.309 -0.546 RESID 73 (K): HA 4.214 4.214 4.049 0.165 RESID 73 (K): H 7.163 7.163 8.479 -1.316 RESID 74 (Y): HA 4.093 4.093 4.287 -0.194 RESID 74 (Y): H 7.351 7.351 7.897 -0.546 RESID 75 (I): HA 4.103 4.103 4.339 -0.236 RESID 75 (I): H 8.335 8.335 7.249 1.086 RESID 77 (G): H 8.794 8.794 8.698 0.096 RESID 78 (T): HA 4.691 4.691 4.212 0.479 RESID 78 (T): H 8.171 8.171 7.658 0.513 RESID 79 (K): HA 4.293 4.293 4.667 -0.374 RESID 79 (K): H 8.790 8.790 8.437 0.353 RESID 80 (M): HA 3.102 3.102 4.747 -1.645 RESID 80 (M): H 7.058 7.058 8.807 -1.749 RESID 81 (A): HA 4.212 4.212 4.207 0.005 RESID 81 (A): H 8.152 8.152 8.736 -0.584 RESID 82 (F): HA 4.369 4.369 4.077 0.292 RESID 82 (F): H 6.361 6.361 8.017 -1.656 RESID 84 (G): H 8.982 8.982 7.936 1.046 RESID 85 (L): H 8.462 8.462 8.477 -0.015 RESID 86 (K): HA 3.968 3.968 4.061 -0.093 RESID 86 (K): H 8.707 8.707 8.450 0.257 RESID 87 (K): HA 4.791 4.791 4.529 0.262 RESID 87 (K): H 8.984 8.984 7.856 1.128 RESID 88 (E): HA 3.847 3.847 3.971 -0.124 RESID 88 (E): H 9.115 9.115 8.872 0.243 RESID 89 (K): HA 3.968 3.968 4.042 -0.074 RESID 89 (K): H 8.809 8.809 8.511 0.298 RESID 90 (D): HA 4.019 4.019 4.438 -0.419 RESID 90 (D): H 6.540 6.540 8.423 -1.883 RESID 91 (R): HA 3.937 3.937 3.955 -0.018 RESID 91 (R): H 7.653 7.653 7.809 -0.156 RESID 92 (N): HA 3.970 3.970 4.446 -0.476 RESID 92 (N): H 8.843 8.843 7.980 0.863 RESID 93 (D): HA 4.262 4.262 4.511 -0.249 RESID 93 (D): H 8.850 8.850 7.478 1.372 RESID 94 (L): HA 4.250 4.250 4.062 0.188 RESID 94 (L): H 8.711 8.711 7.922 0.789 RESID 95 (I): HA 3.653 3.653 3.431 0.222 RESID 95 (I): H 9.304 9.304 7.468 1.836 RESID 96 (T): HA 3.890 3.890 4.138 -0.248 RESID 96 (T): H 8.346 8.346 7.655 0.691 RESID 97 (Y): HA 4.129 4.129 4.067 0.062 RESID 97 (Y): H 8.017 8.017 7.851 0.166 RESID 98 (L): HA 3.360 3.360 3.674 -0.314 RESID 98 (L): H 9.407 9.407 8.192 1.215 RESID 99 (K): HA 3.492 3.492 3.227 0.265 RESID 99 (K): H 8.846 8.846 7.319 1.527 RESID 100 (K): HA 4.123 4.123 3.860 0.263 RESID 100 (K): H 6.661 6.661 7.021 -0.360 RESID 101 (A): HA 3.931 3.931 3.772 0.159 RESID 101 (A): H 8.465 8.465 7.191 1.274 RESID 102 (T): HA 3.967 3.967 3.810 0.157 RESID 102 (T): H 7.385 7.385 7.280 0.105 N HA C CA CB H RESID -2 (K): ----- -0.222 ----- ----- ----- -1.758 RESID 2 (S): ----- 0.045 ----- ----- ----- 1.189 RESID 3 (A): ----- -0.303 ----- ----- ----- -1.266 RESID 4 (K): ----- 0.321 ----- ----- ----- 0.199 RESID 5 (K): ----- 0.097 ----- ----- ----- 0.432 RESID 6 (G): ----- ----- ----- ----- ----- 0.998 RESID 7 (A): ----- -0.786 ----- ----- ----- -0.413 RESID 8 (T): ----- -0.053 ----- ----- ----- -0.371 RESID 9 (L): ----- 0.027 ----- ----- ----- 0.575 RESID 10 (F): ----- 0.149 ----- ----- ----- 0.273 RESID 11 (K): ----- -0.076 ----- ----- ----- 0.278 RESID 12 (T): ----- -0.024 ----- ----- ----- 0.057 RESID 13 (R): ----- 0.757 ----- ----- ----- 1.137 RESID 14 (C): ----- 1.040 ----- ----- ----- -0.281 RESID 15 (L): ----- -0.491 ----- ----- ----- -0.340 RESID 16 (Q): ----- -0.025 ----- ----- ----- 1.000 RESID 17 (C): ----- -0.137 ----- ----- ----- -0.849 RESID 18 (H): ----- -1.048 ----- ----- ----- -1.898 RESID 19 (T): ----- 0.452 ----- ----- ----- -0.860 RESID 20 (V): ----- 0.151 ----- ----- ----- -1.025 RESID 21 (E): ----- -0.118 ----- ----- ----- -0.044 RESID 22 (K): ----- -0.520 ----- ----- ----- 0.696 RESID 23 (G): ----- ----- ----- ----- ----- 1.214 RESID 24 (G): ----- ----- ----- ----- ----- 0.444 RESID 25 (P): ----- -0.017 ----- ----- ----- ----- RESID 26 (H): ----- -0.341 ----- ----- ----- -0.118 RESID 27 (K): ----- 0.180 ----- ----- ----- -0.601 RESID 28 (V): ----- -0.137 ----- ----- ----- -0.402 RESID 29 (G): ----- ----- ----- ----- ----- 0.019 RESID 30 (P): ----- -0.664 ----- ----- ----- ----- RESID 31 (N): ----- -0.681 ----- ----- ----- 1.699 RESID 32 (L): ----- -0.141 ----- ----- ----- -0.580 RESID 33 (H): ----- -0.859 ----- ----- ----- -1.024 RESID 34 (G): ----- ----- ----- ----- ----- 0.474 RESID 35 (I): ----- 0.239 ----- ----- ----- -0.695 RESID 36 (F): ----- -0.416 ----- ----- ----- 0.188 RESID 37 (G): ----- ----- ----- ----- ----- 0.254 RESID 38 (R): ----- 0.192 ----- ----- ----- -0.213 RESID 39 (H): ----- 1.402 ----- ----- ----- -0.749 RESID 40 (S): ----- 0.314 ----- ----- ----- 0.325 RESID 41 (G): ----- ----- ----- ----- ----- -0.304 RESID 42 (Q): ----- 0.230 ----- ----- ----- 0.255 RESID 43 (A): ----- -0.354 ----- ----- ----- 0.572 RESID 44 (E): ----- 0.134 ----- ----- ----- -0.299 RESID 45 (G): ----- ----- ----- ----- ----- 0.735 RESID 46 (Y): ----- 0.196 ----- ----- ----- 0.160 RESID 47 (S): ----- 0.120 ----- ----- ----- -0.020 RESID 48 (Y): ----- 0.639 ----- ----- ----- 0.074 RESID 49 (T): ----- 0.305 ----- ----- ----- 1.776 RESID 50 (D): ----- -0.126 ----- ----- ----- -0.088 RESID 51 (A): ----- -0.062 ----- ----- ----- -0.596 RESID 52 (N): ----- -0.277 ----- ----- ----- -0.458 RESID 53 (I): ----- -0.521 ----- ----- ----- -0.163 RESID 54 (K): ----- -0.103 ----- ----- ----- 0.960 RESID 55 (K): ----- -0.322 ----- ----- ----- -0.155 RESID 56 (N): ----- 0.155 ----- ----- ----- -0.905 RESID 57 (V): ----- -0.500 ----- ----- ----- 0.226 RESID 58 (L): ----- -0.764 ----- ----- ----- 0.221 RESID 59 (W): ----- 0.496 ----- ----- ----- -0.287 RESID 60 (D): ----- -0.103 ----- ----- ----- 1.221 RESID 61 (E): ----- -0.394 ----- ----- ----- 1.323 RESID 62 (N): ----- 0.009 ----- ----- ----- -0.208 RESID 63 (N): ----- 0.022 ----- ----- ----- 1.335 RESID 64 (M): ----- ----- ----- ----- ----- 0.279 RESID 65 (S): ----- -0.177 ----- ----- ----- -0.062 RESID 66 (E): ----- -0.463 ----- ----- ----- 0.107 RESID 67 (Y): ----- -0.825 ----- ----- ----- 0.144 RESID 68 (L): ----- -0.302 ----- ----- ----- -0.042 RESID 69 (T): ----- -0.334 ----- ----- ----- -0.605 RESID 70 (N): ----- -0.688 ----- ----- ----- -2.084 RESID 71 (H): ----- -0.730 ----- ----- ----- 1.711 RESID 72 (A): ----- -0.489 ----- ----- ----- -0.546 RESID 73 (K): ----- 0.165 ----- ----- ----- -1.316 RESID 74 (Y): ----- -0.194 ----- ----- ----- -0.546 RESID 75 (I): ----- -0.236 ----- ----- ----- 1.086 RESID 77 (G): ----- ----- ----- ----- ----- 0.096 RESID 78 (T): ----- 0.479 ----- ----- ----- 0.513 RESID 79 (K): ----- -0.374 ----- ----- ----- 0.353 RESID 80 (M): ----- -1.645 ----- ----- ----- -1.749 RESID 81 (A): ----- 0.005 ----- ----- ----- -0.584 RESID 82 (F): ----- 0.292 ----- ----- ----- -1.656 RESID 84 (G): ----- ----- ----- ----- ----- 1.046 RESID 85 (L): ----- ----- ----- ----- ----- -0.015 RESID 86 (K): ----- -0.093 ----- ----- ----- 0.257 RESID 87 (K): ----- 0.262 ----- ----- ----- 1.128 RESID 88 (E): ----- -0.124 ----- ----- ----- 0.243 RESID 89 (K): ----- -0.074 ----- ----- ----- 0.298 RESID 90 (D): ----- -0.419 ----- ----- ----- -1.883 RESID 91 (R): ----- -0.018 ----- ----- ----- -0.156 RESID 92 (N): ----- -0.476 ----- ----- ----- 0.863 RESID 93 (D): ----- -0.249 ----- ----- ----- 1.372 RESID 94 (L): ----- 0.188 ----- ----- ----- 0.789 RESID 95 (I): ----- 0.222 ----- ----- ----- 1.836 RESID 96 (T): ----- -0.248 ----- ----- ----- 0.691 RESID 97 (Y): ----- 0.062 ----- ----- ----- 0.166 RESID 98 (L): ----- -0.314 ----- ----- ----- 1.215 RESID 99 (K): ----- 0.265 ----- ----- ----- 1.527 RESID 100 (K): ----- 0.263 ----- ----- ----- -0.360 RESID 101 (A): ----- 0.159 ----- ----- ----- 1.274 RESID 102 (T): ----- 0.157 ----- ----- ----- 0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 105 Average Difference: 0.139 +/- 0.565 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: 0.864 ppm Count: 99 Average Difference: -0.093 +/- 0.864 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.676 -0.195 RESID -3 (F): H 8.881 8.881 7.771 1.110 RESID -2 (K): HA 3.873 3.873 4.070 -0.197 RESID -2 (K): H 6.768 6.768 8.646 -1.878 RESID 2 (S): HA 4.840 4.840 4.734 0.106 RESID 2 (S): H 9.588 9.588 8.357 1.231 RESID 3 (A): HA 4.033 4.033 4.291 -0.258 RESID 3 (A): H 7.706 7.706 9.014 -1.308 RESID 4 (K): HA 4.329 4.329 4.024 0.305 RESID 4 (K): H 8.465 8.465 7.999 0.466 RESID 5 (K): HA 4.155 4.155 4.077 0.078 RESID 5 (K): H 7.893 7.893 7.838 0.055 RESID 6 (G): H 8.906 8.906 8.089 0.817 RESID 7 (A): HA 2.418 2.418 3.119 -0.701 RESID 7 (A): H 8.157 8.157 8.262 -0.105 RESID 8 (T): HA 3.940 3.940 3.897 0.043 RESID 8 (T): H 7.325 7.325 7.495 -0.170 RESID 9 (L): HA 4.109 4.109 3.962 0.147 RESID 9 (L): H 8.044 8.044 7.394 0.650 RESID 10 (F): HA 4.048 4.048 3.896 0.152 RESID 10 (F): H 8.956 8.956 8.214 0.742 RESID 11 (K): HA 4.018 4.018 4.087 -0.069 RESID 11 (K): H 8.433 8.433 8.314 0.119 RESID 12 (T): HA 4.305 4.305 4.306 -0.001 RESID 12 (T): H 8.023 8.023 7.894 0.129 RESID 13 (R): HA 5.317 5.317 4.522 0.795 RESID 13 (R): H 8.745 8.745 7.801 0.944 RESID 14 (C): HA 5.441 5.441 4.570 0.871 RESID 14 (C): H 8.022 8.022 8.131 -0.109 RESID 15 (L): HA 4.144 4.144 4.592 -0.448 RESID 15 (L): H 7.325 7.325 7.639 -0.314 RESID 16 (Q): HA 4.004 4.004 4.053 -0.049 RESID 16 (Q): H 9.109 9.109 8.160 0.949 RESID 17 (C): HA 4.341 4.341 4.371 -0.030 RESID 17 (C): H 7.154 7.154 7.921 -0.767 RESID 18 (H): HA 3.530 3.530 4.621 -1.091 RESID 18 (H): H 6.626 6.626 8.647 -2.021 RESID 19 (T): HA 4.514 4.514 4.139 0.375 RESID 19 (T): H 7.223 7.223 8.281 -1.058 RESID 20 (V): HA 4.085 4.085 3.975 0.110 RESID 20 (V): H 8.015 8.015 8.878 -0.863 RESID 21 (E): HA 4.158 4.158 3.947 0.211 RESID 21 (E): H 8.343 8.343 8.652 -0.309 RESID 22 (K): HA 3.149 3.149 3.898 -0.749 RESID 22 (K): H 8.673 8.673 8.343 0.330 RESID 23 (G): H 9.308 9.308 8.094 1.214 RESID 24 (G): H 7.977 7.977 8.126 -0.149 RESID 25 (P): HA 4.131 4.131 4.200 -0.069 RESID 26 (H): HA 4.261 4.261 4.363 -0.102 RESID 26 (H): H 8.337 8.337 8.353 -0.016 RESID 27 (K): HA 4.197 4.197 3.939 0.258 RESID 27 (K): H 7.722 7.722 7.871 -0.149 RESID 28 (V): HA 3.969 3.969 4.168 -0.199 RESID 28 (V): H 7.175 7.175 8.370 -1.195 RESID 29 (G): H 7.759 7.759 7.481 0.278 RESID 30 (P): HA 3.538 3.538 3.877 -0.339 RESID 31 (N): HA 3.932 3.932 4.824 -0.892 RESID 31 (N): H 10.796 10.796 9.068 1.728 RESID 32 (L): HA 3.935 3.935 4.068 -0.133 RESID 32 (L): H 7.881 7.881 8.451 -0.570 RESID 33 (H): HA 3.866 3.866 4.878 -1.012 RESID 33 (H): H 7.395 7.395 8.615 -1.220 RESID 34 (G): H 9.005 9.005 8.558 0.447 RESID 35 (I): HA 3.968 3.968 3.645 0.323 RESID 35 (I): H 7.217 7.217 8.035 -0.818 RESID 36 (F): HA 4.306 4.306 4.709 -0.403 RESID 36 (F): H 7.890 7.890 7.473 0.417 RESID 37 (G): H 8.792 8.792 8.753 0.039 RESID 38 (R): HA 4.851 4.851 4.491 0.360 RESID 38 (R): H 7.974 7.974 8.034 -0.060 RESID 39 (H): HA 5.616 5.616 4.352 1.264 RESID 39 (H): H 7.894 7.894 7.213 0.681 RESID 40 (S): HA 5.060 5.060 4.317 0.743 RESID 40 (S): H 8.779 8.779 8.453 0.326 RESID 41 (G): H 8.279 8.279 8.511 -0.232 RESID 42 (Q): HA 4.659 4.659 4.479 0.180 RESID 42 (Q): H 8.725 8.725 8.601 0.124 RESID 43 (A): HA 4.141 4.141 4.370 -0.229 RESID 43 (A): H 8.725 8.725 7.947 0.778 RESID 44 (E): HA 4.281 4.281 4.164 0.117 RESID 44 (E): H 8.863 8.863 8.617 0.246 RESID 45 (G): H 8.861 8.861 8.644 0.217 RESID 46 (Y): HA 4.031 4.031 4.257 -0.226 RESID 46 (Y): H 7.208 7.208 7.186 0.022 RESID 47 (S): HA 4.411 4.411 4.425 -0.014 RESID 47 (S): H 7.047 7.047 7.186 -0.139 RESID 48 (Y): HA 5.260 5.260 4.801 0.459 RESID 48 (Y): H 8.290 8.290 8.330 -0.040 RESID 49 (T): HA 4.521 4.521 4.307 0.214 RESID 49 (T): H 10.374 10.374 8.512 1.862 RESID 50 (D): HA 4.131 4.131 4.363 -0.232 RESID 50 (D): H 8.689 8.689 8.867 -0.178 RESID 51 (A): HA 3.902 3.902 3.944 -0.042 RESID 51 (A): H 7.709 7.709 7.930 -0.221 RESID 52 (N): HA 4.141 4.141 4.498 -0.357 RESID 52 (N): H 8.285 8.285 7.651 0.634 RESID 53 (I): HA 3.354 3.354 3.783 -0.429 RESID 53 (I): H 7.708 7.708 7.822 -0.114 RESID 54 (K): HA 3.874 3.874 4.018 -0.144 RESID 54 (K): H 9.160 9.160 8.503 0.657 RESID 55 (K): HA 3.834 3.834 4.120 -0.286 RESID 55 (K): H 7.484 7.484 7.836 -0.352 RESID 56 (N): HA 4.297 4.297 4.332 -0.035 RESID 56 (N): H 7.052 7.052 7.651 -0.599 RESID 57 (V): HA 3.708 3.708 4.119 -0.411 RESID 57 (V): H 7.420 7.420 7.648 -0.228 RESID 58 (L): HA 3.841 3.841 4.388 -0.547 RESID 58 (L): H 8.346 8.346 8.096 0.250 RESID 59 (W): HA 5.061 5.061 4.538 0.523 RESID 59 (W): H 8.014 8.014 8.510 -0.496 RESID 60 (D): HA 4.982 4.982 5.124 -0.142 RESID 60 (D): H 9.639 9.639 8.527 1.112 RESID 61 (E): HA 3.665 3.665 4.169 -0.504 RESID 61 (E): H 10.320 10.320 8.957 1.363 RESID 62 (N): HA 4.621 4.621 4.661 -0.040 RESID 62 (N): H 8.337 8.337 8.805 -0.468 RESID 63 (N): HA 4.569 4.569 4.588 -0.019 RESID 63 (N): H 9.641 9.641 8.439 1.202 RESID 64 (M): H 9.001 9.001 8.819 0.182 RESID 65 (S): HA 3.915 3.915 4.241 -0.326 RESID 65 (S): H 7.867 7.867 8.172 -0.305 RESID 66 (E): HA 3.840 3.840 4.238 -0.398 RESID 66 (E): H 7.837 7.837 7.779 0.058 RESID 67 (Y): HA 3.869 3.869 4.706 -0.837 RESID 67 (Y): H 8.463 8.463 8.292 0.171 RESID 68 (L): HA 3.377 3.377 3.918 -0.541 RESID 68 (L): H 8.164 8.164 8.171 -0.007 RESID 69 (T): HA 3.811 3.811 4.188 -0.377 RESID 69 (T): H 7.428 7.428 7.822 -0.394 RESID 70 (N): HA 4.317 4.317 5.097 -0.780 RESID 70 (N): H 6.486 6.486 8.524 -2.038 RESID 71 (H): HA 4.215 4.215 4.621 -0.406 RESID 71 (H): H 9.673 9.673 7.877 1.796 RESID 72 (A): HA 3.898 3.898 4.188 -0.290 RESID 72 (A): H 7.763 7.763 8.539 -0.776 RESID 73 (K): HA 4.214 4.214 4.105 0.109 RESID 73 (K): H 7.163 7.163 8.326 -1.163 RESID 74 (Y): HA 4.093 4.093 4.682 -0.589 RESID 74 (Y): H 7.351 7.351 8.010 -0.659 RESID 75 (I): HA 4.103 4.103 4.461 -0.358 RESID 75 (I): H 8.335 8.335 7.235 1.100 RESID 77 (G): H 8.794 8.794 8.494 0.300 RESID 78 (T): HA 4.691 4.691 4.102 0.589 RESID 78 (T): H 8.171 8.171 7.421 0.750 RESID 79 (K): HA 4.293 4.293 4.551 -0.258 RESID 79 (K): H 8.790 8.790 8.433 0.357 RESID 80 (M): HA 3.102 3.102 4.770 -1.668 RESID 80 (M): H 7.058 7.058 9.049 -1.991 RESID 81 (A): HA 4.212 4.212 4.238 -0.026 RESID 81 (A): H 8.152 8.152 8.825 -0.673 RESID 82 (F): HA 4.369 4.369 4.073 0.296 RESID 82 (F): H 6.361 6.361 8.182 -1.821 RESID 84 (G): H 8.982 8.982 8.117 0.865 RESID 85 (L): H 8.462 8.462 8.350 0.112 RESID 86 (K): HA 3.968 3.968 4.078 -0.110 RESID 86 (K): H 8.707 8.707 8.541 0.166 RESID 87 (K): HA 4.791 4.791 4.509 0.282 RESID 87 (K): H 8.984 8.984 7.965 1.019 RESID 88 (E): HA 3.847 3.847 3.921 -0.074 RESID 88 (E): H 9.115 9.115 8.915 0.200 RESID 89 (K): HA 3.968 3.968 4.025 -0.057 RESID 89 (K): H 8.809 8.809 8.415 0.394 RESID 90 (D): HA 4.019 4.019 4.445 -0.426 RESID 90 (D): H 6.540 6.540 7.818 -1.278 RESID 91 (R): HA 3.937 3.937 3.934 0.003 RESID 91 (R): H 7.653 7.653 7.599 0.054 RESID 92 (N): HA 3.970 3.970 4.297 -0.327 RESID 92 (N): H 8.843 8.843 8.034 0.809 RESID 93 (D): HA 4.262 4.262 4.824 -0.562 RESID 93 (D): H 8.850 8.850 7.603 1.247 RESID 94 (L): HA 4.250 4.250 4.067 0.183 RESID 94 (L): H 8.711 8.711 8.070 0.641 RESID 95 (I): HA 3.653 3.653 3.374 0.279 RESID 95 (I): H 9.304 9.304 7.864 1.440 RESID 96 (T): HA 3.890 3.890 4.070 -0.180 RESID 96 (T): H 8.346 8.346 7.463 0.883 RESID 97 (Y): HA 4.129 4.129 4.051 0.078 RESID 97 (Y): H 8.017 8.017 7.569 0.448 RESID 98 (L): HA 3.360 3.360 3.673 -0.313 RESID 98 (L): H 9.407 9.407 7.617 1.790 RESID 99 (K): HA 3.492 3.492 3.353 0.139 RESID 99 (K): H 8.846 8.846 7.369 1.477 RESID 100 (K): HA 4.123 4.123 3.872 0.251 RESID 100 (K): H 6.661 6.661 7.180 -0.519 RESID 101 (A): HA 3.931 3.931 3.505 0.426 RESID 101 (A): H 8.465 8.465 7.055 1.410 RESID 102 (T): HA 3.967 3.967 4.298 -0.331 RESID 102 (T): H 7.385 7.385 7.403 -0.018 N HA C CA CB H RESID -2 (K): ----- -0.197 ----- ----- ----- -1.878 RESID 2 (S): ----- 0.106 ----- ----- ----- 1.231 RESID 3 (A): ----- -0.258 ----- ----- ----- -1.308 RESID 4 (K): ----- 0.305 ----- ----- ----- 0.466 RESID 5 (K): ----- 0.078 ----- ----- ----- 0.055 RESID 6 (G): ----- ----- ----- ----- ----- 0.817 RESID 7 (A): ----- -0.701 ----- ----- ----- -0.105 RESID 8 (T): ----- 0.043 ----- ----- ----- -0.170 RESID 9 (L): ----- 0.147 ----- ----- ----- 0.650 RESID 10 (F): ----- 0.152 ----- ----- ----- 0.742 RESID 11 (K): ----- -0.069 ----- ----- ----- 0.119 RESID 12 (T): ----- -0.001 ----- ----- ----- 0.129 RESID 13 (R): ----- 0.795 ----- ----- ----- 0.944 RESID 14 (C): ----- 0.871 ----- ----- ----- -0.109 RESID 15 (L): ----- -0.448 ----- ----- ----- -0.314 RESID 16 (Q): ----- -0.049 ----- ----- ----- 0.949 RESID 17 (C): ----- -0.030 ----- ----- ----- -0.767 RESID 18 (H): ----- -1.091 ----- ----- ----- -2.021 RESID 19 (T): ----- 0.375 ----- ----- ----- -1.058 RESID 20 (V): ----- 0.110 ----- ----- ----- -0.863 RESID 21 (E): ----- 0.211 ----- ----- ----- -0.309 RESID 22 (K): ----- -0.749 ----- ----- ----- 0.330 RESID 23 (G): ----- ----- ----- ----- ----- 1.214 RESID 24 (G): ----- ----- ----- ----- ----- -0.149 RESID 25 (P): ----- -0.069 ----- ----- ----- ----- RESID 26 (H): ----- -0.102 ----- ----- ----- -0.016 RESID 27 (K): ----- 0.258 ----- ----- ----- -0.149 RESID 28 (V): ----- -0.199 ----- ----- ----- -1.195 RESID 29 (G): ----- ----- ----- ----- ----- 0.278 RESID 30 (P): ----- -0.339 ----- ----- ----- ----- RESID 31 (N): ----- -0.892 ----- ----- ----- 1.728 RESID 32 (L): ----- -0.133 ----- ----- ----- -0.570 RESID 33 (H): ----- -1.012 ----- ----- ----- -1.220 RESID 34 (G): ----- ----- ----- ----- ----- 0.447 RESID 35 (I): ----- 0.323 ----- ----- ----- -0.818 RESID 36 (F): ----- -0.403 ----- ----- ----- 0.417 RESID 37 (G): ----- ----- ----- ----- ----- 0.039 RESID 38 (R): ----- 0.360 ----- ----- ----- -0.060 RESID 39 (H): ----- 1.264 ----- ----- ----- 0.681 RESID 40 (S): ----- 0.743 ----- ----- ----- 0.326 RESID 41 (G): ----- ----- ----- ----- ----- -0.232 RESID 42 (Q): ----- 0.180 ----- ----- ----- 0.124 RESID 43 (A): ----- -0.229 ----- ----- ----- 0.778 RESID 44 (E): ----- 0.117 ----- ----- ----- 0.246 RESID 45 (G): ----- ----- ----- ----- ----- 0.217 RESID 46 (Y): ----- -0.226 ----- ----- ----- 0.022 RESID 47 (S): ----- -0.014 ----- ----- ----- -0.139 RESID 48 (Y): ----- 0.459 ----- ----- ----- -0.040 RESID 49 (T): ----- 0.214 ----- ----- ----- 1.862 RESID 50 (D): ----- -0.232 ----- ----- ----- -0.178 RESID 51 (A): ----- -0.042 ----- ----- ----- -0.221 RESID 52 (N): ----- -0.357 ----- ----- ----- 0.634 RESID 53 (I): ----- -0.429 ----- ----- ----- -0.114 RESID 54 (K): ----- -0.144 ----- ----- ----- 0.657 RESID 55 (K): ----- -0.286 ----- ----- ----- -0.352 RESID 56 (N): ----- -0.035 ----- ----- ----- -0.599 RESID 57 (V): ----- -0.411 ----- ----- ----- -0.228 RESID 58 (L): ----- -0.547 ----- ----- ----- 0.250 RESID 59 (W): ----- 0.523 ----- ----- ----- -0.496 RESID 60 (D): ----- -0.142 ----- ----- ----- 1.112 RESID 61 (E): ----- -0.504 ----- ----- ----- 1.363 RESID 62 (N): ----- -0.040 ----- ----- ----- -0.468 RESID 63 (N): ----- -0.019 ----- ----- ----- 1.202 RESID 64 (M): ----- ----- ----- ----- ----- 0.182 RESID 65 (S): ----- -0.326 ----- ----- ----- -0.305 RESID 66 (E): ----- -0.398 ----- ----- ----- 0.058 RESID 67 (Y): ----- -0.837 ----- ----- ----- 0.171 RESID 68 (L): ----- -0.541 ----- ----- ----- -0.007 RESID 69 (T): ----- -0.377 ----- ----- ----- -0.394 RESID 70 (N): ----- -0.780 ----- ----- ----- -2.038 RESID 71 (H): ----- -0.406 ----- ----- ----- 1.796 RESID 72 (A): ----- -0.290 ----- ----- ----- -0.776 RESID 73 (K): ----- 0.109 ----- ----- ----- -1.163 RESID 74 (Y): ----- -0.589 ----- ----- ----- -0.659 RESID 75 (I): ----- -0.358 ----- ----- ----- 1.100 RESID 77 (G): ----- ----- ----- ----- ----- 0.300 RESID 78 (T): ----- 0.589 ----- ----- ----- 0.750 RESID 79 (K): ----- -0.258 ----- ----- ----- 0.357 RESID 80 (M): ----- -1.668 ----- ----- ----- -1.991 RESID 81 (A): ----- -0.026 ----- ----- ----- -0.673 RESID 82 (F): ----- 0.296 ----- ----- ----- -1.821 RESID 84 (G): ----- ----- ----- ----- ----- 0.865 RESID 85 (L): ----- ----- ----- ----- ----- 0.112 RESID 86 (K): ----- -0.110 ----- ----- ----- 0.166 RESID 87 (K): ----- 0.282 ----- ----- ----- 1.019 RESID 88 (E): ----- -0.074 ----- ----- ----- 0.200 RESID 89 (K): ----- -0.057 ----- ----- ----- 0.394 RESID 90 (D): ----- -0.426 ----- ----- ----- -1.278 RESID 91 (R): ----- 0.003 ----- ----- ----- 0.054 RESID 92 (N): ----- -0.327 ----- ----- ----- 0.809 RESID 93 (D): ----- -0.562 ----- ----- ----- 1.247 RESID 94 (L): ----- 0.183 ----- ----- ----- 0.641 RESID 95 (I): ----- 0.279 ----- ----- ----- 1.440 RESID 96 (T): ----- -0.180 ----- ----- ----- 0.883 RESID 97 (Y): ----- 0.078 ----- ----- ----- 0.448 RESID 98 (L): ----- -0.313 ----- ----- ----- 1.790 RESID 99 (K): ----- 0.139 ----- ----- ----- 1.477 RESID 100 (K): ----- 0.251 ----- ----- ----- -0.519 RESID 101 (A): ----- 0.426 ----- ----- ----- 1.410 RESID 102 (T): ----- -0.331 ----- ----- ----- -0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.629 ppm Count: 105 Average Difference: 0.162 +/- 0.611 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: 0.874 ppm Count: 99 Average Difference: -0.111 +/- 0.871 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.481 4.481 4.640 -0.159 RESID -3 (F): H 8.881 8.881 8.591 0.290 RESID -2 (K): HA 3.873 3.873 4.213 -0.340 RESID -2 (K): H 6.768 6.768 8.494 -1.726 RESID 2 (S): HA 4.840 4.840 4.804 0.036 RESID 2 (S): H 9.588 9.588 8.450 1.138 RESID 3 (A): HA 4.033 4.033 4.351 -0.318 RESID 3 (A): H 7.706 7.706 9.043 -1.337 RESID 4 (K): HA 4.329 4.329 4.035 0.294 RESID 4 (K): H 8.465 8.465 8.091 0.374 RESID 5 (K): HA 4.155 4.155 4.056 0.099 RESID 5 (K): H 7.893 7.893 7.570 0.323 RESID 6 (G): H 8.906 8.906 8.018 0.888 RESID 7 (A): HA 2.418 2.418 3.176 -0.758 RESID 7 (A): H 8.157 8.157 8.362 -0.205 RESID 8 (T): HA 3.940 3.940 3.982 -0.042 RESID 8 (T): H 7.325 7.325 7.676 -0.351 RESID 9 (L): HA 4.109 4.109 4.098 0.011 RESID 9 (L): H 8.044 8.044 7.453 0.591 RESID 10 (F): HA 4.048 4.048 3.896 0.152 RESID 10 (F): H 8.956 8.956 8.447 0.509 RESID 11 (K): HA 4.018 4.018 4.055 -0.037 RESID 11 (K): H 8.433 8.433 8.395 0.038 RESID 12 (T): HA 4.305 4.305 4.337 -0.032 RESID 12 (T): H 8.023 8.023 7.658 0.365 RESID 13 (R): HA 5.317 5.317 4.537 0.780 RESID 13 (R): H 8.745 8.745 7.493 1.252 RESID 14 (C): HA 5.441 5.441 4.579 0.862 RESID 14 (C): H 8.022 8.022 8.165 -0.143 RESID 15 (L): HA 4.144 4.144 4.608 -0.464 RESID 15 (L): H 7.325 7.325 7.728 -0.403 RESID 16 (Q): HA 4.004 4.004 4.047 -0.043 RESID 16 (Q): H 9.109 9.109 8.220 0.889 RESID 17 (C): HA 4.341 4.341 4.559 -0.218 RESID 17 (C): H 7.154 7.154 7.950 -0.796 RESID 18 (H): HA 3.530 3.530 4.436 -0.906 RESID 18 (H): H 6.626 6.626 8.662 -2.036 RESID 19 (T): HA 4.514 4.514 4.090 0.424 RESID 19 (T): H 7.223 7.223 8.216 -0.993 RESID 20 (V): HA 4.085 4.085 4.234 -0.149 RESID 20 (V): H 8.015 8.015 9.111 -1.096 RESID 21 (E): HA 4.158 4.158 4.228 -0.070 RESID 21 (E): H 8.343 8.343 8.636 -0.293 RESID 22 (K): HA 3.149 3.149 4.047 -0.898 RESID 22 (K): H 8.673 8.673 8.107 0.566 RESID 23 (G): H 9.308 9.308 8.613 0.695 RESID 24 (G): H 7.977 7.977 8.110 -0.133 RESID 25 (P): HA 4.131 4.131 4.118 0.013 RESID 26 (H): HA 4.261 4.261 4.687 -0.426 RESID 26 (H): H 8.337 8.337 8.317 0.020 RESID 27 (K): HA 4.197 4.197 4.569 -0.372 RESID 27 (K): H 7.722 7.722 8.053 -0.331 RESID 28 (V): HA 3.969 3.969 3.920 0.049 RESID 28 (V): H 7.175 7.175 8.346 -1.171 RESID 29 (G): H 7.759 7.759 7.481 0.278 RESID 30 (P): HA 3.538 3.538 3.948 -0.410 RESID 31 (N): HA 3.932 3.932 4.657 -0.725 RESID 31 (N): H 10.796 10.796 9.001 1.795 RESID 32 (L): HA 3.935 3.935 4.099 -0.164 RESID 32 (L): H 7.881 7.881 8.392 -0.511 RESID 33 (H): HA 3.866 3.866 4.798 -0.932 RESID 33 (H): H 7.395 7.395 8.292 -0.897 RESID 34 (G): H 9.005 9.005 8.514 0.491 RESID 35 (I): HA 3.968 3.968 3.677 0.291 RESID 35 (I): H 7.217 7.217 7.832 -0.615 RESID 36 (F): HA 4.306 4.306 4.615 -0.309 RESID 36 (F): H 7.890 7.890 7.696 0.194 RESID 37 (G): H 8.792 8.792 8.318 0.474 RESID 38 (R): HA 4.851 4.851 4.640 0.211 RESID 38 (R): H 7.974 7.974 8.201 -0.227 RESID 39 (H): HA 5.616 5.616 4.310 1.306 RESID 39 (H): H 7.894 7.894 7.599 0.295 RESID 40 (S): HA 5.060 5.060 4.378 0.682 RESID 40 (S): H 8.779 8.779 8.307 0.471 RESID 41 (G): H 8.279 8.279 8.332 -0.053 RESID 42 (Q): HA 4.659 4.659 4.421 0.238 RESID 42 (Q): H 8.725 8.725 8.282 0.443 RESID 43 (A): HA 4.141 4.141 4.231 -0.090 RESID 43 (A): H 8.725 8.725 7.942 0.783 RESID 44 (E): HA 4.281 4.281 4.066 0.215 RESID 44 (E): H 8.863 8.863 8.737 0.126 RESID 45 (G): H 8.861 8.861 8.420 0.441 RESID 46 (Y): HA 4.031 4.031 4.302 -0.271 RESID 46 (Y): H 7.208 7.208 7.322 -0.114 RESID 47 (S): HA 4.411 4.411 4.370 0.041 RESID 47 (S): H 7.047 7.047 7.344 -0.297 RESID 48 (Y): HA 5.260 5.260 4.775 0.485 RESID 48 (Y): H 8.290 8.290 8.319 -0.029 RESID 49 (T): HA 4.521 4.521 4.342 0.179 RESID 49 (T): H 10.374 10.374 8.508 1.866 RESID 50 (D): HA 4.131 4.131 4.359 -0.228 RESID 50 (D): H 8.689 8.689 8.849 -0.160 RESID 51 (A): HA 3.902 3.902 3.919 -0.017 RESID 51 (A): H 7.709 7.709 7.931 -0.222 RESID 52 (N): HA 4.141 4.141 4.453 -0.312 RESID 52 (N): H 8.285 8.285 7.611 0.674 RESID 53 (I): HA 3.354 3.354 3.858 -0.504 RESID 53 (I): H 7.708 7.708 7.489 0.219 RESID 54 (K): HA 3.874 3.874 3.981 -0.107 RESID 54 (K): H 9.160 9.160 8.572 0.588 RESID 55 (K): HA 3.834 3.834 4.093 -0.259 RESID 55 (K): H 7.484 7.484 7.890 -0.406 RESID 56 (N): HA 4.297 4.297 4.314 -0.017 RESID 56 (N): H 7.052 7.052 7.716 -0.664 RESID 57 (V): HA 3.708 3.708 4.135 -0.427 RESID 57 (V): H 7.420 7.420 7.210 0.210 RESID 58 (L): HA 3.841 3.841 4.466 -0.625 RESID 58 (L): H 8.346 8.346 8.110 0.236 RESID 59 (W): HA 5.061 5.061 4.551 0.510 RESID 59 (W): H 8.014 8.014 8.477 -0.463 RESID 60 (D): HA 4.982 4.982 5.014 -0.032 RESID 60 (D): H 9.639 9.639 8.447 1.192 RESID 61 (E): HA 3.665 3.665 4.074 -0.409 RESID 61 (E): H 10.320 10.320 8.899 1.421 RESID 62 (N): HA 4.621 4.621 4.528 0.093 RESID 62 (N): H 8.337 8.337 8.397 -0.060 RESID 63 (N): HA 4.569 4.569 4.577 -0.008 RESID 63 (N): H 9.641 9.641 8.473 1.168 RESID 64 (M): H 9.001 9.001 8.242 0.759 RESID 65 (S): HA 3.915 3.915 4.135 -0.220 RESID 65 (S): H 7.867 7.867 7.793 0.074 RESID 66 (E): HA 3.840 3.840 4.210 -0.370 RESID 66 (E): H 7.837 7.837 7.616 0.221 RESID 67 (Y): HA 3.869 3.869 4.558 -0.689 RESID 67 (Y): H 8.463 8.463 8.200 0.263 RESID 68 (L): HA 3.377 3.377 3.718 -0.341 RESID 68 (L): H 8.164 8.164 7.990 0.174 RESID 69 (T): HA 3.811 3.811 4.187 -0.376 RESID 69 (T): H 7.428 7.428 7.872 -0.444 RESID 70 (N): HA 4.317 4.317 4.899 -0.582 RESID 70 (N): H 6.486 6.486 8.480 -1.994 RESID 71 (H): HA 4.215 4.215 4.869 -0.654 RESID 71 (H): H 9.673 9.673 8.337 1.336 RESID 72 (A): HA 3.898 3.898 4.407 -0.509 RESID 72 (A): H 7.763 7.763 7.860 -0.097 RESID 73 (K): HA 4.214 4.214 3.993 0.221 RESID 73 (K): H 7.163 7.163 8.380 -1.217 RESID 74 (Y): HA 4.093 4.093 4.254 -0.161 RESID 74 (Y): H 7.351 7.351 8.060 -0.709 RESID 75 (I): HA 4.103 4.103 4.320 -0.217 RESID 75 (I): H 8.335 8.335 7.171 1.164 RESID 77 (G): H 8.794 8.794 8.466 0.328 RESID 78 (T): HA 4.691 4.691 4.111 0.580 RESID 78 (T): H 8.171 8.171 7.577 0.594 RESID 79 (K): HA 4.293 4.293 4.646 -0.353 RESID 79 (K): H 8.790 8.790 8.430 0.360 RESID 80 (M): HA 3.102 3.102 4.764 -1.662 RESID 80 (M): H 7.058 7.058 8.647 -1.589 RESID 81 (A): HA 4.212 4.212 4.581 -0.369 RESID 81 (A): H 8.152 8.152 8.510 -0.358 RESID 82 (F): HA 4.369 4.369 4.540 -0.171 RESID 82 (F): H 6.361 6.361 7.922 -1.561 RESID 84 (G): H 8.982 8.982 7.995 0.987 RESID 85 (L): H 8.462 8.462 8.435 0.027 RESID 86 (K): HA 3.968 3.968 4.118 -0.150 RESID 86 (K): H 8.707 8.707 8.641 0.066 RESID 87 (K): HA 4.791 4.791 4.548 0.243 RESID 87 (K): H 8.984 8.984 8.053 0.931 RESID 88 (E): HA 3.847 3.847 3.957 -0.110 RESID 88 (E): H 9.115 9.115 9.127 -0.012 RESID 89 (K): HA 3.968 3.968 4.217 -0.249 RESID 89 (K): H 8.809 8.809 8.324 0.485 RESID 90 (D): HA 4.019 4.019 4.436 -0.417 RESID 90 (D): H 6.540 6.540 7.852 -1.312 RESID 91 (R): HA 3.937 3.937 3.993 -0.056 RESID 91 (R): H 7.653 7.653 7.596 0.057 RESID 92 (N): HA 3.970 3.970 4.598 -0.628 RESID 92 (N): H 8.843 8.843 7.934 0.909 RESID 93 (D): HA 4.262 4.262 4.513 -0.251 RESID 93 (D): H 8.850 8.850 7.574 1.276 RESID 94 (L): HA 4.250 4.250 3.952 0.298 RESID 94 (L): H 8.711 8.711 7.605 1.106 RESID 95 (I): HA 3.653 3.653 3.428 0.225 RESID 95 (I): H 9.304 9.304 7.660 1.644 RESID 96 (T): HA 3.890 3.890 4.072 -0.182 RESID 96 (T): H 8.346 8.346 7.911 0.435 RESID 97 (Y): HA 4.129 4.129 4.042 0.088 RESID 97 (Y): H 8.017 8.017 8.286 -0.269 RESID 98 (L): HA 3.360 3.360 3.725 -0.365 RESID 98 (L): H 9.407 9.407 8.337 1.070 RESID 99 (K): HA 3.492 3.492 3.301 0.191 RESID 99 (K): H 8.846 8.846 7.153 1.693 RESID 100 (K): HA 4.123 4.123 3.875 0.248 RESID 100 (K): H 6.661 6.661 7.196 -0.535 RESID 101 (A): HA 3.931 3.931 4.142 -0.211 RESID 101 (A): H 8.465 8.465 6.997 1.468 RESID 102 (T): HA 3.967 3.967 4.368 -0.401 RESID 102 (T): H 7.385 7.385 7.577 -0.192 N HA C CA CB H RESID -2 (K): ----- -0.340 ----- ----- ----- -1.726 RESID 2 (S): ----- 0.036 ----- ----- ----- 1.138 RESID 3 (A): ----- -0.318 ----- ----- ----- -1.337 RESID 4 (K): ----- 0.294 ----- ----- ----- 0.374 RESID 5 (K): ----- 0.099 ----- ----- ----- 0.323 RESID 6 (G): ----- ----- ----- ----- ----- 0.888 RESID 7 (A): ----- -0.758 ----- ----- ----- -0.205 RESID 8 (T): ----- -0.042 ----- ----- ----- -0.351 RESID 9 (L): ----- 0.011 ----- ----- ----- 0.591 RESID 10 (F): ----- 0.152 ----- ----- ----- 0.509 RESID 11 (K): ----- -0.037 ----- ----- ----- 0.038 RESID 12 (T): ----- -0.032 ----- ----- ----- 0.365 RESID 13 (R): ----- 0.780 ----- ----- ----- 1.252 RESID 14 (C): ----- 0.862 ----- ----- ----- -0.143 RESID 15 (L): ----- -0.464 ----- ----- ----- -0.403 RESID 16 (Q): ----- -0.043 ----- ----- ----- 0.889 RESID 17 (C): ----- -0.218 ----- ----- ----- -0.796 RESID 18 (H): ----- -0.906 ----- ----- ----- -2.036 RESID 19 (T): ----- 0.424 ----- ----- ----- -0.993 RESID 20 (V): ----- -0.149 ----- ----- ----- -1.096 RESID 21 (E): ----- -0.070 ----- ----- ----- -0.293 RESID 22 (K): ----- -0.898 ----- ----- ----- 0.566 RESID 23 (G): ----- ----- ----- ----- ----- 0.695 RESID 24 (G): ----- ----- ----- ----- ----- -0.133 RESID 25 (P): ----- 0.013 ----- ----- ----- ----- RESID 26 (H): ----- -0.426 ----- ----- ----- 0.020 RESID 27 (K): ----- -0.372 ----- ----- ----- -0.331 RESID 28 (V): ----- 0.049 ----- ----- ----- -1.171 RESID 29 (G): ----- ----- ----- ----- ----- 0.278 RESID 30 (P): ----- -0.410 ----- ----- ----- ----- RESID 31 (N): ----- -0.725 ----- ----- ----- 1.795 RESID 32 (L): ----- -0.164 ----- ----- ----- -0.511 RESID 33 (H): ----- -0.932 ----- ----- ----- -0.897 RESID 34 (G): ----- ----- ----- ----- ----- 0.491 RESID 35 (I): ----- 0.291 ----- ----- ----- -0.615 RESID 36 (F): ----- -0.309 ----- ----- ----- 0.194 RESID 37 (G): ----- ----- ----- ----- ----- 0.474 RESID 38 (R): ----- 0.211 ----- ----- ----- -0.227 RESID 39 (H): ----- 1.306 ----- ----- ----- 0.295 RESID 40 (S): ----- 0.682 ----- ----- ----- 0.471 RESID 41 (G): ----- ----- ----- ----- ----- -0.053 RESID 42 (Q): ----- 0.238 ----- ----- ----- 0.443 RESID 43 (A): ----- -0.090 ----- ----- ----- 0.783 RESID 44 (E): ----- 0.215 ----- ----- ----- 0.126 RESID 45 (G): ----- ----- ----- ----- ----- 0.441 RESID 46 (Y): ----- -0.271 ----- ----- ----- -0.114 RESID 47 (S): ----- 0.041 ----- ----- ----- -0.297 RESID 48 (Y): ----- 0.485 ----- ----- ----- -0.029 RESID 49 (T): ----- 0.179 ----- ----- ----- 1.866 RESID 50 (D): ----- -0.228 ----- ----- ----- -0.160 RESID 51 (A): ----- -0.017 ----- ----- ----- -0.222 RESID 52 (N): ----- -0.312 ----- ----- ----- 0.674 RESID 53 (I): ----- -0.504 ----- ----- ----- 0.219 RESID 54 (K): ----- -0.107 ----- ----- ----- 0.588 RESID 55 (K): ----- -0.259 ----- ----- ----- -0.406 RESID 56 (N): ----- -0.017 ----- ----- ----- -0.664 RESID 57 (V): ----- -0.427 ----- ----- ----- 0.210 RESID 58 (L): ----- -0.625 ----- ----- ----- 0.236 RESID 59 (W): ----- 0.510 ----- ----- ----- -0.463 RESID 60 (D): ----- -0.032 ----- ----- ----- 1.192 RESID 61 (E): ----- -0.409 ----- ----- ----- 1.421 RESID 62 (N): ----- 0.093 ----- ----- ----- -0.060 RESID 63 (N): ----- -0.008 ----- ----- ----- 1.168 RESID 64 (M): ----- ----- ----- ----- ----- 0.759 RESID 65 (S): ----- -0.220 ----- ----- ----- 0.074 RESID 66 (E): ----- -0.370 ----- ----- ----- 0.221 RESID 67 (Y): ----- -0.689 ----- ----- ----- 0.263 RESID 68 (L): ----- -0.341 ----- ----- ----- 0.174 RESID 69 (T): ----- -0.376 ----- ----- ----- -0.444 RESID 70 (N): ----- -0.582 ----- ----- ----- -1.994 RESID 71 (H): ----- -0.654 ----- ----- ----- 1.336 RESID 72 (A): ----- -0.509 ----- ----- ----- -0.097 RESID 73 (K): ----- 0.221 ----- ----- ----- -1.217 RESID 74 (Y): ----- -0.161 ----- ----- ----- -0.709 RESID 75 (I): ----- -0.217 ----- ----- ----- 1.164 RESID 77 (G): ----- ----- ----- ----- ----- 0.328 RESID 78 (T): ----- 0.580 ----- ----- ----- 0.594 RESID 79 (K): ----- -0.353 ----- ----- ----- 0.360 RESID 80 (M): ----- -1.662 ----- ----- ----- -1.589 RESID 81 (A): ----- -0.369 ----- ----- ----- -0.358 RESID 82 (F): ----- -0.171 ----- ----- ----- -1.561 RESID 84 (G): ----- ----- ----- ----- ----- 0.987 RESID 85 (L): ----- ----- ----- ----- ----- 0.027 RESID 86 (K): ----- -0.150 ----- ----- ----- 0.066 RESID 87 (K): ----- 0.243 ----- ----- ----- 0.931 RESID 88 (E): ----- -0.110 ----- ----- ----- -0.012 RESID 89 (K): ----- -0.249 ----- ----- ----- 0.485 RESID 90 (D): ----- -0.417 ----- ----- ----- -1.312 RESID 91 (R): ----- -0.056 ----- ----- ----- 0.057 RESID 92 (N): ----- -0.628 ----- ----- ----- 0.909 RESID 93 (D): ----- -0.251 ----- ----- ----- 1.276 RESID 94 (L): ----- 0.298 ----- ----- ----- 1.106 RESID 95 (I): ----- 0.225 ----- ----- ----- 1.644 RESID 96 (T): ----- -0.182 ----- ----- ----- 0.435 RESID 97 (Y): ----- 0.088 ----- ----- ----- -0.269 RESID 98 (L): ----- -0.365 ----- ----- ----- 1.070 RESID 99 (K): ----- 0.191 ----- ----- ----- 1.693 RESID 100 (K): ----- 0.248 ----- ----- ----- -0.535 RESID 101 (A): ----- -0.211 ----- ----- ----- 1.468 RESID 102 (T): ----- -0.401 ----- ----- ----- -0.192 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.611 ppm Count: 105 Average Difference: 0.176 +/- 0.588 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: 0.838 ppm Count: 99 Average Difference: -0.128 +/- 0.832 ppm