For BMRB entry 19210: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 123.238 -2.553 RESID 2 (K): H 8.331 8.331 8.431 -0.100 RESID 3 (E): N 120.726 120.726 121.039 -0.313 RESID 3 (E): HA 4.322 4.322 4.461 -0.139 RESID 3 (E): H 8.659 8.659 8.599 0.060 RESID 4 (C): N 119.143 119.143 118.615 0.528 RESID 4 (C): HA 4.975 4.975 4.725 0.250 RESID 4 (C): H 8.116 8.116 7.987 0.129 RESID 5 (D): N 119.126 119.126 123.983 -4.857 RESID 5 (D): HA 4.817 4.817 4.712 0.105 RESID 5 (D): H 8.776 8.776 8.906 -0.130 RESID 6 (C): N 112.124 112.124 113.132 -1.008 RESID 6 (C): HA 4.931 4.931 4.917 0.014 RESID 6 (C): H 6.975 6.975 7.525 -0.550 RESID 7 (S): N 118.845 118.845 115.552 3.293 RESID 7 (S): HA 4.226 4.226 4.511 -0.285 RESID 7 (S): H 9.659 9.659 8.790 0.869 RESID 8 (S): N 115.212 115.212 120.449 -5.237 RESID 8 (S): HA 5.137 5.137 4.705 0.432 RESID 8 (S): H 7.862 7.862 7.993 -0.131 RESID 9 (P): HA 4.559 4.559 4.471 0.088 RESID 10 (E): N 116.255 116.255 117.341 -1.086 RESID 10 (E): HA 4.294 4.294 4.347 -0.053 RESID 10 (E): H 8.244 8.244 8.240 0.004 RESID 11 (N): N 120.176 120.176 120.292 -0.116 RESID 11 (N): HA 4.794 4.794 4.799 -0.005 RESID 11 (N): H 7.260 7.260 7.390 -0.130 RESID 12 (P): HA 4.704 4.704 4.479 0.225 RESID 13 (C): N 117.315 117.315 116.883 0.432 RESID 13 (C): HA 4.648 4.648 4.372 0.276 RESID 13 (C): H 8.931 8.931 8.632 0.299 RESID 14 (C): N 111.828 111.828 116.678 -4.850 RESID 14 (C): HA 5.056 5.056 4.841 0.215 RESID 14 (C): H 7.543 7.543 7.823 -0.280 RESID 15 (D): N 120.797 120.797 125.239 -4.442 RESID 15 (D): HA 4.570 4.570 4.450 0.120 RESID 15 (D): H 8.212 8.212 8.844 -0.632 RESID 16 (A): N 130.631 130.631 128.462 2.169 RESID 16 (A): HA 4.148 4.148 4.110 0.038 RESID 16 (A): H 8.996 8.996 8.519 0.477 RESID 17 (A): N 104.931 104.931 121.528 -16.597 RESID 17 (A): HA 4.361 4.361 4.074 0.287 RESID 17 (A): H 8.669 8.669 8.349 0.320 RESID 18 (T): N 104.831 104.831 108.242 -3.411 RESID 18 (T): HA 4.445 4.445 4.332 0.113 RESID 18 (T): H 7.743 7.743 7.841 -0.098 RESID 19 (C): N 118.516 118.516 116.675 1.841 RESID 19 (C): HA 4.642 4.642 4.185 0.457 RESID 19 (C): H 8.601 8.601 7.594 1.007 RESID 20 (K): N 117.755 117.755 117.583 0.172 RESID 20 (K): HA 4.945 4.945 4.585 0.360 RESID 20 (K): H 7.964 7.964 7.388 0.576 RESID 21 (L): N 119.922 119.922 122.209 -2.287 RESID 21 (L): HA 4.285 4.285 4.343 -0.058 RESID 21 (L): H 9.211 9.211 8.751 0.460 RESID 22 (R): N 121.994 121.994 125.892 -3.898 RESID 22 (R): HA 4.448 4.448 4.330 0.118 RESID 22 (R): H 8.490 8.490 8.043 0.447 RESID 23 (P): HA 4.389 4.389 4.485 -0.096 RESID 24 (G): N 113.118 113.118 106.444 6.674 RESID 24 (G): H 8.830 8.830 8.353 0.477 RESID 25 (A): N 122.763 122.763 121.944 0.819 RESID 25 (A): HA 4.540 4.540 4.187 0.353 RESID 25 (A): H 7.942 7.942 7.430 0.512 RESID 26 (Q): N 117.396 117.396 120.694 -3.298 RESID 26 (Q): HA 4.113 4.113 3.929 0.184 RESID 26 (Q): H 8.827 8.827 8.514 0.313 RESID 27 (C): N 112.799 112.799 116.391 -3.592 RESID 27 (C): HA 4.555 4.555 4.974 -0.419 RESID 27 (C): H 7.805 7.805 7.836 -0.031 RESID 28 (G): N 104.351 104.351 108.745 -4.394 RESID 28 (G): H 9.163 9.163 8.765 0.398 RESID 29 (E): N 117.534 117.534 118.904 -1.370 RESID 29 (E): HA 4.782 4.782 4.531 0.251 RESID 29 (E): H 7.844 7.844 7.585 0.259 RESID 30 (G): N 107.933 107.933 108.455 -0.522 RESID 30 (G): H 8.391 8.391 7.997 0.394 RESID 31 (L): N 120.439 120.439 121.021 -0.582 RESID 31 (L): HA 4.354 4.354 4.268 0.086 RESID 31 (L): H 8.960 8.960 8.378 0.582 RESID 32 (C): N 114.457 114.457 117.924 -3.467 RESID 32 (C): HA 5.108 5.108 4.487 0.621 RESID 32 (C): H 8.467 8.467 7.857 0.610 RESID 33 (C): N 120.753 120.753 121.619 -0.866 RESID 33 (C): HA 5.291 5.291 5.343 -0.052 RESID 33 (C): H 7.365 7.365 7.532 -0.167 RESID 34 (E): N 128.062 128.062 124.658 3.404 RESID 34 (E): HA 4.682 4.682 4.530 0.152 RESID 34 (E): H 9.742 9.742 8.898 0.844 RESID 35 (Q): N 124.793 124.793 123.668 1.125 RESID 35 (Q): HA 3.999 3.999 3.977 0.022 RESID 35 (Q): H 9.453 9.453 9.255 0.198 RESID 36 (C): N 104.799 104.799 113.270 -8.471 RESID 36 (C): HA 4.801 4.801 4.260 0.541 RESID 36 (C): H 8.492 8.492 8.578 -0.086 RESID 37 (K): N 120.580 120.580 117.583 2.997 RESID 37 (K): HA 4.703 4.703 4.528 0.175 RESID 37 (K): H 8.024 8.024 7.739 0.285 RESID 38 (F): N 119.267 119.267 120.148 -0.881 RESID 38 (F): HA 5.141 5.141 5.088 0.053 RESID 38 (F): H 8.276 8.276 8.613 -0.337 RESID 39 (S): N 120.055 120.055 121.552 -1.497 RESID 39 (S): HA 4.274 4.274 4.375 -0.101 RESID 39 (S): H 9.044 9.044 9.249 -0.205 RESID 40 (R): N 121.118 121.118 119.836 1.282 RESID 40 (R): HA 4.101 4.101 4.534 -0.433 RESID 40 (R): H 8.573 8.573 8.341 0.232 RESID 41 (A): N 123.139 123.139 122.919 0.220 RESID 41 (A): HA 3.724 3.724 4.298 -0.574 RESID 41 (A): H 8.501 8.501 8.349 0.152 RESID 42 (G): N 109.789 109.789 107.722 2.067 RESID 42 (G): H 8.619 8.619 8.926 -0.307 RESID 43 (K): N 122.160 122.160 120.975 1.185 RESID 43 (K): HA 4.149 4.149 4.474 -0.326 RESID 43 (K): H 7.535 7.535 7.339 0.196 RESID 44 (I): N 128.214 128.214 130.125 -1.911 RESID 44 (I): HA 4.118 4.118 4.301 -0.183 RESID 44 (I): H 8.902 8.902 8.826 0.076 RESID 45 (C): N 123.076 123.076 124.349 -1.273 RESID 45 (C): HA 5.191 5.191 4.528 0.663 RESID 45 (C): H 9.417 9.417 8.715 0.702 RESID 46 (R): N 122.593 122.593 119.186 3.407 RESID 46 (R): HA 4.475 4.475 4.590 -0.115 RESID 46 (R): H 7.611 7.611 7.435 0.176 RESID 47 (I): N 126.701 126.701 122.255 4.446 RESID 47 (I): HA 4.288 4.288 4.447 -0.159 RESID 47 (I): H 8.517 8.517 8.470 0.047 RESID 48 (A): N 130.503 130.503 131.423 -0.920 RESID 48 (A): HA 4.323 4.323 4.676 -0.353 RESID 48 (A): H 9.374 9.374 8.483 0.891 RESID 49 (R): N 118.315 118.315 120.145 -1.830 RESID 49 (R): HA 4.398 4.398 4.691 -0.293 RESID 49 (R): H 8.331 8.331 8.842 -0.511 RESID 50 (G): N 109.557 109.557 114.407 -4.850 RESID 50 (G): H 8.426 8.426 8.696 -0.270 RESID 51 (D): N 120.231 120.231 118.120 2.111 RESID 51 (D): HA 4.659 4.659 4.495 0.164 RESID 51 (D): H 8.610 8.610 6.419 2.191 RESID 52 (W): N 118.920 118.920 121.017 -2.097 RESID 52 (W): HA 4.796 4.796 4.937 -0.141 RESID 52 (W): H 7.862 7.862 7.294 0.568 RESID 53 (N): N 116.604 116.604 121.776 -5.172 RESID 53 (N): HA 4.800 4.800 4.946 -0.146 RESID 53 (N): H 8.325 8.325 8.665 -0.340 RESID 54 (D): N 119.405 119.405 121.846 -2.441 RESID 54 (D): HA 4.704 4.704 4.629 0.075 RESID 54 (D): H 8.186 8.186 8.623 -0.437 RESID 55 (D): N 120.911 120.911 120.643 0.268 RESID 55 (D): HA 5.051 5.051 5.000 0.051 RESID 55 (D): H 8.640 8.640 8.491 0.149 RESID 56 (R): N 119.204 119.204 122.379 -3.175 RESID 56 (R): HA 5.341 5.341 4.964 0.377 RESID 56 (R): H 8.234 8.234 8.579 -0.345 RESID 57 (C): N 119.250 119.250 123.491 -4.241 RESID 57 (C): HA 4.884 4.884 4.327 0.557 RESID 57 (C): H 9.344 9.344 8.738 0.606 RESID 58 (T): N 112.882 112.882 115.153 -2.271 RESID 58 (T): HA 4.442 4.442 4.241 0.201 RESID 58 (T): H 10.180 10.180 8.454 1.726 RESID 59 (G): N 111.190 111.190 110.886 0.304 RESID 59 (G): H 8.546 8.546 7.729 0.817 RESID 60 (Q): N 114.377 114.377 119.550 -5.173 RESID 60 (Q): HA 4.298 4.298 4.674 -0.376 RESID 60 (Q): H 7.986 7.986 7.946 0.040 RESID 61 (S): N 110.403 110.403 114.212 -3.809 RESID 61 (S): HA 3.880 3.880 4.287 -0.407 RESID 61 (S): H 6.630 6.630 7.162 -0.532 RESID 62 (A): N 125.118 125.118 123.967 1.151 RESID 62 (A): HA 4.435 4.435 4.317 0.118 RESID 62 (A): H 9.027 9.027 8.211 0.816 RESID 63 (D): N 116.936 116.936 119.448 -2.512 RESID 63 (D): HA 4.895 4.895 4.749 0.146 RESID 63 (D): H 8.080 8.080 7.912 0.168 RESID 64 (C): N 121.286 121.286 125.608 -4.322 RESID 64 (C): HA 5.403 5.403 4.553 0.850 RESID 64 (C): H 8.924 8.924 8.628 0.296 RESID 65 (P): HA 4.375 4.375 4.772 -0.397 RESID 66 (R): N 118.950 118.950 115.573 3.377 RESID 66 (R): HA 4.362 4.362 4.440 -0.078 RESID 66 (R): H 8.203 8.203 8.097 0.106 RESID 67 (Y): N 123.890 123.890 117.994 5.896 RESID 67 (Y): HA 4.459 4.459 4.437 0.022 RESID 67 (Y): H 8.650 8.650 8.482 0.168 N HA C CA CB H RESID 3 (E): -0.313 -0.139 ----- ----- ----- 0.060 RESID 4 (C): 0.528 0.250 ----- ----- ----- 0.129 RESID 5 (D): -4.857 0.105 ----- ----- ----- -0.130 RESID 6 (C): -1.008 0.014 ----- ----- ----- -0.550 RESID 7 (S): 3.293 -0.285 ----- ----- ----- 0.869 RESID 8 (S): -5.237 0.432 ----- ----- ----- -0.131 RESID 9 (P): ----- 0.088 ----- ----- ----- ----- RESID 10 (E): -1.086 -0.053 ----- ----- ----- 0.004 RESID 11 (N): -0.116 -0.005 ----- ----- ----- -0.130 RESID 12 (P): ----- 0.225 ----- ----- ----- ----- RESID 13 (C): 0.432 0.276 ----- ----- ----- 0.299 RESID 14 (C): -4.850 0.215 ----- ----- ----- -0.280 RESID 15 (D): -4.442 0.120 ----- ----- ----- -0.632 RESID 16 (A): 2.169 0.038 ----- ----- ----- 0.477 RESID 17 (A): -16.597 0.287 ----- ----- ----- 0.320 RESID 18 (T): -3.411 0.113 ----- ----- ----- -0.098 RESID 19 (C): 1.841 0.457 ----- ----- ----- 1.007 RESID 20 (K): 0.172 0.360 ----- ----- ----- 0.576 RESID 21 (L): -2.287 -0.058 ----- ----- ----- 0.460 RESID 22 (R): -3.898 0.118 ----- ----- ----- 0.447 RESID 23 (P): ----- -0.096 ----- ----- ----- ----- RESID 24 (G): 6.674 ----- ----- ----- ----- 0.477 RESID 25 (A): 0.819 0.353 ----- ----- ----- 0.512 RESID 26 (Q): -3.298 0.184 ----- ----- ----- 0.313 RESID 27 (C): -3.592 -0.419 ----- ----- ----- -0.031 RESID 28 (G): -4.394 ----- ----- ----- ----- 0.398 RESID 29 (E): -1.370 0.251 ----- ----- ----- 0.259 RESID 30 (G): -0.522 ----- ----- ----- ----- 0.394 RESID 31 (L): -0.582 0.086 ----- ----- ----- 0.582 RESID 32 (C): -3.467 0.621 ----- ----- ----- 0.610 RESID 33 (C): -0.866 -0.052 ----- ----- ----- -0.167 RESID 34 (E): 3.404 0.152 ----- ----- ----- 0.844 RESID 35 (Q): 1.125 0.022 ----- ----- ----- 0.198 RESID 36 (C): -8.471 0.541 ----- ----- ----- -0.086 RESID 37 (K): 2.997 0.175 ----- ----- ----- 0.285 RESID 38 (F): -0.881 0.053 ----- ----- ----- -0.337 RESID 39 (S): -1.497 -0.101 ----- ----- ----- -0.205 RESID 40 (R): 1.282 -0.433 ----- ----- ----- 0.232 RESID 41 (A): 0.220 -0.574 ----- ----- ----- 0.152 RESID 42 (G): 2.067 ----- ----- ----- ----- -0.307 RESID 43 (K): 1.185 -0.326 ----- ----- ----- 0.196 RESID 44 (I): -1.911 -0.183 ----- ----- ----- 0.076 RESID 45 (C): -1.273 0.663 ----- ----- ----- 0.702 RESID 46 (R): 3.407 -0.115 ----- ----- ----- 0.176 RESID 47 (I): 4.446 -0.159 ----- ----- ----- 0.047 RESID 48 (A): -0.920 -0.353 ----- ----- ----- 0.891 RESID 49 (R): -1.830 -0.293 ----- ----- ----- -0.511 RESID 50 (G): -4.850 ----- ----- ----- ----- -0.270 RESID 51 (D): 2.111 0.164 ----- ----- ----- 2.191 RESID 52 (W): -2.097 -0.141 ----- ----- ----- 0.568 RESID 53 (N): -5.172 -0.146 ----- ----- ----- -0.340 RESID 54 (D): -2.441 0.075 ----- ----- ----- -0.437 RESID 55 (D): 0.268 0.051 ----- ----- ----- 0.149 RESID 56 (R): -3.175 0.377 ----- ----- ----- -0.345 RESID 57 (C): -4.241 0.557 ----- ----- ----- 0.606 RESID 58 (T): -2.271 0.201 ----- ----- ----- 1.726 RESID 59 (G): 0.304 ----- ----- ----- ----- 0.817 RESID 60 (Q): -5.173 -0.376 ----- ----- ----- 0.040 RESID 61 (S): -3.809 -0.407 ----- ----- ----- -0.532 RESID 62 (A): 1.151 0.118 ----- ----- ----- 0.816 RESID 63 (D): -2.512 0.146 ----- ----- ----- 0.168 RESID 64 (C): -4.322 0.850 ----- ----- ----- 0.296 RESID 65 (P): ----- -0.397 ----- ----- ----- ----- RESID 66 (R): 3.377 -0.078 ----- ----- ----- 0.106 RESID 67 (Y): 5.896 0.022 ----- ----- ----- 0.168 DATA CS_STAT_INFO N RMS: 3.790 ppm Count: 62 Average Difference: 1.233 +/- 3.613 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 71 Average Difference: -0.112 +/- 0.347 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: 0.555 ppm Count: 62 Average Difference: -0.226 +/- 0.510 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 123.180 -2.495 RESID 2 (K): H 8.331 8.331 8.255 0.076 RESID 3 (E): N 120.726 120.726 118.855 1.871 RESID 3 (E): HA 4.322 4.322 4.443 -0.121 RESID 3 (E): H 8.659 8.659 8.384 0.275 RESID 4 (C): N 119.143 119.143 120.229 -1.086 RESID 4 (C): HA 4.975 4.975 4.675 0.300 RESID 4 (C): H 8.116 8.116 7.766 0.350 RESID 5 (D): N 119.126 119.126 125.920 -6.794 RESID 5 (D): HA 4.817 4.817 4.927 -0.110 RESID 5 (D): H 8.776 8.776 9.087 -0.311 RESID 6 (C): N 112.124 112.124 115.768 -3.644 RESID 6 (C): HA 4.931 4.931 4.919 0.012 RESID 6 (C): H 6.975 6.975 7.354 -0.379 RESID 7 (S): N 118.845 118.845 116.997 1.848 RESID 7 (S): HA 4.226 4.226 4.377 -0.151 RESID 7 (S): H 9.659 9.659 8.550 1.109 RESID 8 (S): N 115.212 115.212 118.419 -3.207 RESID 8 (S): HA 5.137 5.137 4.881 0.256 RESID 8 (S): H 7.862 7.862 7.752 0.110 RESID 9 (P): HA 4.559 4.559 4.548 0.011 RESID 10 (E): N 116.255 116.255 116.946 -0.691 RESID 10 (E): HA 4.294 4.294 4.216 0.078 RESID 10 (E): H 8.244 8.244 8.287 -0.043 RESID 11 (N): N 120.176 120.176 119.361 0.815 RESID 11 (N): HA 4.794 4.794 4.756 0.038 RESID 11 (N): H 7.260 7.260 7.456 -0.196 RESID 12 (P): HA 4.704 4.704 4.639 0.065 RESID 13 (C): N 117.315 117.315 118.256 -0.941 RESID 13 (C): HA 4.648 4.648 4.779 -0.131 RESID 13 (C): H 8.931 8.931 8.349 0.582 RESID 14 (C): N 111.828 111.828 118.382 -6.554 RESID 14 (C): HA 5.056 5.056 4.845 0.211 RESID 14 (C): H 7.543 7.543 7.457 0.086 RESID 15 (D): N 120.797 120.797 125.752 -4.955 RESID 15 (D): HA 4.570 4.570 4.499 0.071 RESID 15 (D): H 8.212 8.212 8.664 -0.452 RESID 16 (A): N 130.631 130.631 129.322 1.309 RESID 16 (A): HA 4.148 4.148 4.038 0.110 RESID 16 (A): H 8.996 8.996 8.545 0.451 RESID 17 (A): N 104.931 104.931 120.451 -15.520 RESID 17 (A): HA 4.361 4.361 4.066 0.295 RESID 17 (A): H 8.669 8.669 8.121 0.548 RESID 18 (T): N 104.831 104.831 109.785 -4.954 RESID 18 (T): HA 4.445 4.445 4.270 0.175 RESID 18 (T): H 7.743 7.743 7.694 0.049 RESID 19 (C): N 118.516 118.516 119.398 -0.882 RESID 19 (C): HA 4.642 4.642 4.085 0.557 RESID 19 (C): H 8.601 8.601 8.457 0.144 RESID 20 (K): N 117.755 117.755 117.432 0.323 RESID 20 (K): HA 4.945 4.945 4.707 0.238 RESID 20 (K): H 7.964 7.964 7.449 0.515 RESID 21 (L): N 119.922 119.922 120.526 -0.604 RESID 21 (L): HA 4.285 4.285 4.328 -0.043 RESID 21 (L): H 9.211 9.211 8.598 0.613 RESID 22 (R): N 121.994 121.994 126.067 -4.073 RESID 22 (R): HA 4.448 4.448 4.404 0.044 RESID 22 (R): H 8.490 8.490 7.988 0.502 RESID 23 (P): HA 4.389 4.389 4.479 -0.090 RESID 24 (G): N 113.118 113.118 107.040 6.078 RESID 24 (G): H 8.830 8.830 8.418 0.412 RESID 25 (A): N 122.763 122.763 122.351 0.412 RESID 25 (A): HA 4.540 4.540 4.403 0.137 RESID 25 (A): H 7.942 7.942 7.779 0.163 RESID 26 (Q): N 117.396 117.396 120.417 -3.021 RESID 26 (Q): HA 4.113 4.113 4.038 0.075 RESID 26 (Q): H 8.827 8.827 8.416 0.411 RESID 27 (C): N 112.799 112.799 115.942 -3.143 RESID 27 (C): HA 4.555 4.555 4.885 -0.330 RESID 27 (C): H 7.805 7.805 7.350 0.455 RESID 28 (G): N 104.351 104.351 110.659 -6.308 RESID 28 (G): H 9.163 9.163 8.983 0.180 RESID 29 (E): N 117.534 117.534 117.772 -0.238 RESID 29 (E): HA 4.782 4.782 4.543 0.239 RESID 29 (E): H 7.844 7.844 7.586 0.258 RESID 30 (G): N 107.933 107.933 107.402 0.531 RESID 30 (G): H 8.391 8.391 7.862 0.529 RESID 31 (L): N 120.439 120.439 120.953 -0.514 RESID 31 (L): HA 4.354 4.354 4.457 -0.103 RESID 31 (L): H 8.960 8.960 8.571 0.389 RESID 32 (C): N 114.457 114.457 120.199 -5.742 RESID 32 (C): HA 5.108 5.108 4.624 0.484 RESID 32 (C): H 8.467 8.467 7.612 0.855 RESID 33 (C): N 120.753 120.753 120.668 0.085 RESID 33 (C): HA 5.291 5.291 5.597 -0.306 RESID 33 (C): H 7.365 7.365 8.289 -0.924 RESID 34 (E): N 128.062 128.062 126.644 1.418 RESID 34 (E): HA 4.682 4.682 4.555 0.127 RESID 34 (E): H 9.742 9.742 8.392 1.350 RESID 35 (Q): N 124.793 124.793 120.886 3.907 RESID 35 (Q): HA 3.999 3.999 3.972 0.027 RESID 35 (Q): H 9.453 9.453 9.086 0.367 RESID 36 (C): N 104.799 104.799 112.107 -7.308 RESID 36 (C): HA 4.801 4.801 4.174 0.627 RESID 36 (C): H 8.492 8.492 8.494 -0.002 RESID 37 (K): N 120.580 120.580 117.067 3.513 RESID 37 (K): HA 4.703 4.703 4.434 0.269 RESID 37 (K): H 8.024 8.024 7.069 0.955 RESID 38 (F): N 119.267 119.267 120.404 -1.137 RESID 38 (F): HA 5.141 5.141 4.792 0.349 RESID 38 (F): H 8.276 8.276 8.524 -0.248 RESID 39 (S): N 120.055 120.055 120.364 -0.309 RESID 39 (S): HA 4.274 4.274 4.435 -0.161 RESID 39 (S): H 9.044 9.044 8.665 0.379 RESID 40 (R): N 121.118 121.118 120.236 0.882 RESID 40 (R): HA 4.101 4.101 4.380 -0.279 RESID 40 (R): H 8.573 8.573 8.456 0.117 RESID 41 (A): N 123.139 123.139 121.589 1.550 RESID 41 (A): HA 3.724 3.724 4.447 -0.723 RESID 41 (A): H 8.501 8.501 8.051 0.450 RESID 42 (G): N 109.789 109.789 108.336 1.453 RESID 42 (G): H 8.619 8.619 8.903 -0.284 RESID 43 (K): N 122.160 122.160 120.324 1.836 RESID 43 (K): HA 4.149 4.149 4.558 -0.409 RESID 43 (K): H 7.535 7.535 7.393 0.142 RESID 44 (I): N 128.214 128.214 127.787 0.427 RESID 44 (I): HA 4.118 4.118 4.291 -0.173 RESID 44 (I): H 8.902 8.902 8.691 0.211 RESID 45 (C): N 123.076 123.076 128.227 -5.151 RESID 45 (C): HA 5.191 5.191 4.311 0.880 RESID 45 (C): H 9.417 9.417 9.285 0.132 RESID 46 (R): N 122.593 122.593 117.728 4.865 RESID 46 (R): HA 4.475 4.475 4.488 -0.013 RESID 46 (R): H 7.611 7.611 7.600 0.011 RESID 47 (I): N 126.701 126.701 124.840 1.861 RESID 47 (I): HA 4.288 4.288 4.135 0.153 RESID 47 (I): H 8.517 8.517 8.461 0.056 RESID 48 (A): N 130.503 130.503 131.540 -1.037 RESID 48 (A): HA 4.323 4.323 4.530 -0.207 RESID 48 (A): H 9.374 9.374 8.254 1.120 RESID 49 (R): N 118.315 118.315 121.240 -2.925 RESID 49 (R): HA 4.398 4.398 4.234 0.164 RESID 49 (R): H 8.331 8.331 9.096 -0.765 RESID 50 (G): N 109.557 109.557 104.024 5.533 RESID 50 (G): H 8.426 8.426 6.662 1.764 RESID 51 (D): N 120.231 120.231 117.899 2.332 RESID 51 (D): HA 4.659 4.659 4.210 0.449 RESID 51 (D): H 8.610 8.610 8.339 0.271 RESID 52 (W): N 118.920 118.920 117.672 1.248 RESID 52 (W): HA 4.796 4.796 4.622 0.174 RESID 52 (W): H 7.862 7.862 6.331 1.531 RESID 53 (N): N 116.604 116.604 118.585 -1.981 RESID 53 (N): HA 4.800 4.800 4.853 -0.053 RESID 53 (N): H 8.325 8.325 8.508 -0.183 RESID 54 (D): N 119.405 119.405 119.415 -0.010 RESID 54 (D): HA 4.704 4.704 4.828 -0.124 RESID 54 (D): H 8.186 8.186 8.374 -0.188 RESID 55 (D): N 120.911 120.911 122.756 -1.845 RESID 55 (D): HA 5.051 5.051 4.761 0.290 RESID 55 (D): H 8.640 8.640 8.442 0.198 RESID 56 (R): N 119.204 119.204 123.962 -4.758 RESID 56 (R): HA 5.341 5.341 4.661 0.680 RESID 56 (R): H 8.234 8.234 8.073 0.161 RESID 57 (C): N 119.250 119.250 124.896 -5.646 RESID 57 (C): HA 4.884 4.884 4.468 0.416 RESID 57 (C): H 9.344 9.344 9.000 0.344 RESID 58 (T): N 112.882 112.882 112.635 0.247 RESID 58 (T): HA 4.442 4.442 4.202 0.240 RESID 58 (T): H 10.180 10.180 8.719 1.461 RESID 59 (G): N 111.190 111.190 109.338 1.852 RESID 59 (G): H 8.546 8.546 8.282 0.264 RESID 60 (Q): N 114.377 114.377 118.167 -3.790 RESID 60 (Q): HA 4.298 4.298 4.065 0.233 RESID 60 (Q): H 7.986 7.986 7.544 0.442 RESID 61 (S): N 110.403 110.403 117.717 -7.314 RESID 61 (S): HA 3.880 3.880 4.291 -0.411 RESID 61 (S): H 6.630 6.630 7.331 -0.701 RESID 62 (A): N 125.118 125.118 125.314 -0.196 RESID 62 (A): HA 4.435 4.435 4.476 -0.041 RESID 62 (A): H 9.027 9.027 8.359 0.668 RESID 63 (D): N 116.936 116.936 119.644 -2.708 RESID 63 (D): HA 4.895 4.895 4.663 0.232 RESID 63 (D): H 8.080 8.080 8.099 -0.019 RESID 64 (C): N 121.286 121.286 120.186 1.100 RESID 64 (C): HA 5.403 5.403 4.266 1.137 RESID 64 (C): H 8.924 8.924 8.094 0.830 RESID 65 (P): HA 4.375 4.375 4.464 -0.089 RESID 66 (R): N 118.950 118.950 118.062 0.888 RESID 66 (R): HA 4.362 4.362 4.181 0.181 RESID 66 (R): H 8.203 8.203 8.265 -0.062 RESID 67 (Y): N 123.890 123.890 118.678 5.212 RESID 67 (Y): HA 4.459 4.459 4.893 -0.434 RESID 67 (Y): H 8.650 8.650 8.466 0.184 N HA C CA CB H RESID 3 (E): 1.871 -0.121 ----- ----- ----- 0.275 RESID 4 (C): -1.086 0.300 ----- ----- ----- 0.350 RESID 5 (D): -6.794 -0.110 ----- ----- ----- -0.311 RESID 6 (C): -3.644 0.012 ----- ----- ----- -0.379 RESID 7 (S): 1.848 -0.151 ----- ----- ----- 1.109 RESID 8 (S): -3.207 0.256 ----- ----- ----- 0.110 RESID 9 (P): ----- 0.011 ----- ----- ----- ----- RESID 10 (E): -0.691 0.078 ----- ----- ----- -0.043 RESID 11 (N): 0.815 0.038 ----- ----- ----- -0.196 RESID 12 (P): ----- 0.065 ----- ----- ----- ----- RESID 13 (C): -0.941 -0.131 ----- ----- ----- 0.582 RESID 14 (C): -6.554 0.211 ----- ----- ----- 0.086 RESID 15 (D): -4.955 0.071 ----- ----- ----- -0.452 RESID 16 (A): 1.309 0.110 ----- ----- ----- 0.451 RESID 17 (A): -15.520 0.295 ----- ----- ----- 0.548 RESID 18 (T): -4.954 0.175 ----- ----- ----- 0.049 RESID 19 (C): -0.882 0.557 ----- ----- ----- 0.144 RESID 20 (K): 0.323 0.238 ----- ----- ----- 0.515 RESID 21 (L): -0.604 -0.043 ----- ----- ----- 0.613 RESID 22 (R): -4.073 0.044 ----- ----- ----- 0.502 RESID 23 (P): ----- -0.090 ----- ----- ----- ----- RESID 24 (G): 6.078 ----- ----- ----- ----- 0.412 RESID 25 (A): 0.412 0.137 ----- ----- ----- 0.163 RESID 26 (Q): -3.021 0.075 ----- ----- ----- 0.411 RESID 27 (C): -3.143 -0.330 ----- ----- ----- 0.455 RESID 28 (G): -6.308 ----- ----- ----- ----- 0.180 RESID 29 (E): -0.238 0.239 ----- ----- ----- 0.258 RESID 30 (G): 0.531 ----- ----- ----- ----- 0.529 RESID 31 (L): -0.514 -0.103 ----- ----- ----- 0.389 RESID 32 (C): -5.742 0.484 ----- ----- ----- 0.855 RESID 33 (C): 0.085 -0.306 ----- ----- ----- -0.924 RESID 34 (E): 1.418 0.127 ----- ----- ----- 1.350 RESID 35 (Q): 3.907 0.027 ----- ----- ----- 0.367 RESID 36 (C): -7.308 0.627 ----- ----- ----- -0.002 RESID 37 (K): 3.513 0.269 ----- ----- ----- 0.955 RESID 38 (F): -1.137 0.349 ----- ----- ----- -0.248 RESID 39 (S): -0.309 -0.161 ----- ----- ----- 0.379 RESID 40 (R): 0.882 -0.279 ----- ----- ----- 0.117 RESID 41 (A): 1.550 -0.723 ----- ----- ----- 0.450 RESID 42 (G): 1.453 ----- ----- ----- ----- -0.284 RESID 43 (K): 1.836 -0.409 ----- ----- ----- 0.142 RESID 44 (I): 0.427 -0.173 ----- ----- ----- 0.211 RESID 45 (C): -5.151 0.880 ----- ----- ----- 0.132 RESID 46 (R): 4.865 -0.013 ----- ----- ----- 0.011 RESID 47 (I): 1.861 0.153 ----- ----- ----- 0.056 RESID 48 (A): -1.037 -0.207 ----- ----- ----- 1.120 RESID 49 (R): -2.925 0.164 ----- ----- ----- -0.765 RESID 50 (G): 5.533 ----- ----- ----- ----- 1.764 RESID 51 (D): 2.332 0.449 ----- ----- ----- 0.271 RESID 52 (W): 1.248 0.174 ----- ----- ----- 1.531 RESID 53 (N): -1.981 -0.053 ----- ----- ----- -0.183 RESID 54 (D): -0.010 -0.124 ----- ----- ----- -0.188 RESID 55 (D): -1.845 0.290 ----- ----- ----- 0.198 RESID 56 (R): -4.758 0.680 ----- ----- ----- 0.161 RESID 57 (C): -5.646 0.416 ----- ----- ----- 0.344 RESID 58 (T): 0.247 0.240 ----- ----- ----- 1.461 RESID 59 (G): 1.852 ----- ----- ----- ----- 0.264 RESID 60 (Q): -3.790 0.233 ----- ----- ----- 0.442 RESID 61 (S): -7.314 -0.411 ----- ----- ----- -0.701 RESID 62 (A): -0.196 -0.041 ----- ----- ----- 0.668 RESID 63 (D): -2.708 0.232 ----- ----- ----- -0.019 RESID 64 (C): 1.100 1.137 ----- ----- ----- 0.830 RESID 65 (P): ----- -0.089 ----- ----- ----- ----- RESID 66 (R): 0.888 0.181 ----- ----- ----- -0.062 RESID 67 (Y): 5.212 -0.434 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 3.877 ppm Count: 62 Average Difference: 1.098 +/- 3.749 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 71 Average Difference: -0.138 +/- 0.348 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: 0.589 ppm Count: 62 Average Difference: -0.286 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.276 -1.591 RESID 2 (K): H 8.331 8.331 8.164 0.167 RESID 3 (E): N 120.726 120.726 119.273 1.453 RESID 3 (E): HA 4.322 4.322 4.321 0.001 RESID 3 (E): H 8.659 8.659 8.580 0.079 RESID 4 (C): N 119.143 119.143 119.206 -0.063 RESID 4 (C): HA 4.975 4.975 4.663 0.312 RESID 4 (C): H 8.116 8.116 7.618 0.498 RESID 5 (D): N 119.126 119.126 127.297 -8.171 RESID 5 (D): HA 4.817 4.817 4.942 -0.125 RESID 5 (D): H 8.776 8.776 8.999 -0.223 RESID 6 (C): N 112.124 112.124 115.418 -3.294 RESID 6 (C): HA 4.931 4.931 4.845 0.086 RESID 6 (C): H 6.975 6.975 7.326 -0.351 RESID 7 (S): N 118.845 118.845 117.543 1.302 RESID 7 (S): HA 4.226 4.226 4.311 -0.085 RESID 7 (S): H 9.659 9.659 8.723 0.936 RESID 8 (S): N 115.212 115.212 118.561 -3.349 RESID 8 (S): HA 5.137 5.137 4.702 0.435 RESID 8 (S): H 7.862 7.862 7.802 0.060 RESID 9 (P): HA 4.559 4.559 4.471 0.088 RESID 10 (E): N 116.255 116.255 117.181 -0.926 RESID 10 (E): HA 4.294 4.294 4.356 -0.062 RESID 10 (E): H 8.244 8.244 8.021 0.223 RESID 11 (N): N 120.176 120.176 119.867 0.309 RESID 11 (N): HA 4.794 4.794 4.927 -0.133 RESID 11 (N): H 7.260 7.260 7.565 -0.305 RESID 12 (P): HA 4.704 4.704 4.458 0.246 RESID 13 (C): N 117.315 117.315 117.706 -0.391 RESID 13 (C): HA 4.648 4.648 4.453 0.195 RESID 13 (C): H 8.931 8.931 8.058 0.873 RESID 14 (C): N 111.828 111.828 116.270 -4.442 RESID 14 (C): HA 5.056 5.056 4.804 0.252 RESID 14 (C): H 7.543 7.543 7.449 0.094 RESID 15 (D): N 120.797 120.797 123.183 -2.386 RESID 15 (D): HA 4.570 4.570 4.596 -0.026 RESID 15 (D): H 8.212 8.212 8.423 -0.211 RESID 16 (A): N 130.631 130.631 130.869 -0.238 RESID 16 (A): HA 4.148 4.148 4.073 0.075 RESID 16 (A): H 8.996 8.996 8.653 0.343 RESID 17 (A): N 104.931 104.931 121.946 -17.015 RESID 17 (A): HA 4.361 4.361 4.050 0.311 RESID 17 (A): H 8.669 8.669 8.343 0.326 RESID 18 (T): N 104.831 104.831 105.896 -1.065 RESID 18 (T): HA 4.445 4.445 4.419 0.026 RESID 18 (T): H 7.743 7.743 7.380 0.363 RESID 19 (C): N 118.516 118.516 120.286 -1.770 RESID 19 (C): HA 4.642 4.642 4.128 0.514 RESID 19 (C): H 8.601 8.601 8.673 -0.072 RESID 20 (K): N 117.755 117.755 117.761 -0.006 RESID 20 (K): HA 4.945 4.945 4.668 0.277 RESID 20 (K): H 7.964 7.964 7.354 0.610 RESID 21 (L): N 119.922 119.922 119.290 0.632 RESID 21 (L): HA 4.285 4.285 4.373 -0.088 RESID 21 (L): H 9.211 9.211 8.521 0.690 RESID 22 (R): N 121.994 121.994 119.789 2.205 RESID 22 (R): HA 4.448 4.448 4.523 -0.075 RESID 22 (R): H 8.490 8.490 8.096 0.394 RESID 23 (P): HA 4.389 4.389 4.547 -0.158 RESID 24 (G): N 113.118 113.118 106.298 6.820 RESID 24 (G): H 8.830 8.830 8.271 0.559 RESID 25 (A): N 122.763 122.763 121.563 1.200 RESID 25 (A): HA 4.540 4.540 4.314 0.226 RESID 25 (A): H 7.942 7.942 7.380 0.562 RESID 26 (Q): N 117.396 117.396 121.457 -4.061 RESID 26 (Q): HA 4.113 4.113 4.229 -0.116 RESID 26 (Q): H 8.827 8.827 8.508 0.319 RESID 27 (C): N 112.799 112.799 113.644 -0.845 RESID 27 (C): HA 4.555 4.555 4.828 -0.273 RESID 27 (C): H 7.805 7.805 7.071 0.734 RESID 28 (G): N 104.351 104.351 108.563 -4.212 RESID 28 (G): H 9.163 9.163 8.890 0.273 RESID 29 (E): N 117.534 117.534 117.889 -0.355 RESID 29 (E): HA 4.782 4.782 4.489 0.293 RESID 29 (E): H 7.844 7.844 7.671 0.173 RESID 30 (G): N 107.933 107.933 108.073 -0.140 RESID 30 (G): H 8.391 8.391 8.039 0.352 RESID 31 (L): N 120.439 120.439 120.681 -0.242 RESID 31 (L): HA 4.354 4.354 4.265 0.089 RESID 31 (L): H 8.960 8.960 8.175 0.785 RESID 32 (C): N 114.457 114.457 115.536 -1.079 RESID 32 (C): HA 5.108 5.108 4.536 0.572 RESID 32 (C): H 8.467 8.467 8.084 0.383 RESID 33 (C): N 120.753 120.753 121.734 -0.981 RESID 33 (C): HA 5.291 5.291 4.939 0.352 RESID 33 (C): H 7.365 7.365 7.991 -0.626 RESID 34 (E): N 128.062 128.062 128.545 -0.483 RESID 34 (E): HA 4.682 4.682 4.561 0.121 RESID 34 (E): H 9.742 9.742 8.064 1.678 RESID 35 (Q): N 124.793 124.793 122.174 2.619 RESID 35 (Q): HA 3.999 3.999 3.967 0.032 RESID 35 (Q): H 9.453 9.453 8.892 0.561 RESID 36 (C): N 104.799 104.799 115.216 -10.417 RESID 36 (C): HA 4.801 4.801 4.261 0.540 RESID 36 (C): H 8.492 8.492 8.480 0.012 RESID 37 (K): N 120.580 120.580 117.213 3.367 RESID 37 (K): HA 4.703 4.703 4.417 0.286 RESID 37 (K): H 8.024 8.024 7.247 0.777 RESID 38 (F): N 119.267 119.267 119.905 -0.638 RESID 38 (F): HA 5.141 5.141 4.524 0.617 RESID 38 (F): H 8.276 8.276 8.556 -0.280 RESID 39 (S): N 120.055 120.055 121.055 -1.000 RESID 39 (S): HA 4.274 4.274 4.390 -0.116 RESID 39 (S): H 9.044 9.044 8.375 0.669 RESID 40 (R): N 121.118 121.118 120.764 0.354 RESID 40 (R): HA 4.101 4.101 4.219 -0.118 RESID 40 (R): H 8.573 8.573 8.431 0.142 RESID 41 (A): N 123.139 123.139 121.868 1.271 RESID 41 (A): HA 3.724 3.724 4.564 -0.840 RESID 41 (A): H 8.501 8.501 8.019 0.482 RESID 42 (G): N 109.789 109.789 107.917 1.872 RESID 42 (G): H 8.619 8.619 8.502 0.117 RESID 43 (K): N 122.160 122.160 120.726 1.434 RESID 43 (K): HA 4.149 4.149 4.499 -0.350 RESID 43 (K): H 7.535 7.535 7.342 0.193 RESID 44 (I): N 128.214 128.214 128.876 -0.662 RESID 44 (I): HA 4.118 4.118 4.167 -0.049 RESID 44 (I): H 8.902 8.902 8.822 0.080 RESID 45 (C): N 123.076 123.076 123.723 -0.647 RESID 45 (C): HA 5.191 5.191 4.529 0.662 RESID 45 (C): H 9.417 9.417 8.736 0.681 RESID 46 (R): N 122.593 122.593 121.033 1.560 RESID 46 (R): HA 4.475 4.475 4.548 -0.073 RESID 46 (R): H 7.611 7.611 7.509 0.102 RESID 47 (I): N 126.701 126.701 124.568 2.133 RESID 47 (I): HA 4.288 4.288 4.007 0.281 RESID 47 (I): H 8.517 8.517 8.490 0.027 RESID 48 (A): N 130.503 130.503 131.115 -0.612 RESID 48 (A): HA 4.323 4.323 4.562 -0.239 RESID 48 (A): H 9.374 9.374 8.508 0.866 RESID 49 (R): N 118.315 118.315 124.263 -5.948 RESID 49 (R): HA 4.398 4.398 4.644 -0.246 RESID 49 (R): H 8.331 8.331 8.784 -0.453 RESID 50 (G): N 109.557 109.557 113.915 -4.358 RESID 50 (G): H 8.426 8.426 8.532 -0.106 RESID 51 (D): N 120.231 120.231 119.395 0.836 RESID 51 (D): HA 4.659 4.659 4.542 0.117 RESID 51 (D): H 8.610 8.610 6.749 1.861 RESID 52 (W): N 118.920 118.920 119.159 -0.239 RESID 52 (W): HA 4.796 4.796 5.013 -0.217 RESID 52 (W): H 7.862 7.862 7.085 0.777 RESID 53 (N): N 116.604 116.604 121.309 -4.705 RESID 53 (N): HA 4.800 4.800 4.944 -0.144 RESID 53 (N): H 8.325 8.325 8.653 -0.328 RESID 54 (D): N 119.405 119.405 121.149 -1.744 RESID 54 (D): HA 4.704 4.704 4.631 0.073 RESID 54 (D): H 8.186 8.186 8.522 -0.336 RESID 55 (D): N 120.911 120.911 120.619 0.292 RESID 55 (D): HA 5.051 5.051 5.090 -0.039 RESID 55 (D): H 8.640 8.640 8.227 0.413 RESID 56 (R): N 119.204 119.204 123.896 -4.692 RESID 56 (R): HA 5.341 5.341 5.029 0.312 RESID 56 (R): H 8.234 8.234 8.557 -0.323 RESID 57 (C): N 119.250 119.250 123.355 -4.105 RESID 57 (C): HA 4.884 4.884 4.462 0.422 RESID 57 (C): H 9.344 9.344 8.998 0.346 RESID 58 (T): N 112.882 112.882 112.178 0.704 RESID 58 (T): HA 4.442 4.442 4.216 0.226 RESID 58 (T): H 10.180 10.180 8.918 1.262 RESID 59 (G): N 111.190 111.190 110.900 0.290 RESID 59 (G): H 8.546 8.546 8.281 0.265 RESID 60 (Q): N 114.377 114.377 119.402 -5.025 RESID 60 (Q): HA 4.298 4.298 3.756 0.542 RESID 60 (Q): H 7.986 7.986 7.532 0.454 RESID 61 (S): N 110.403 110.403 114.377 -3.974 RESID 61 (S): HA 3.880 3.880 4.619 -0.739 RESID 61 (S): H 6.630 6.630 7.813 -1.183 RESID 62 (A): N 125.118 125.118 129.092 -3.974 RESID 62 (A): HA 4.435 4.435 4.386 0.049 RESID 62 (A): H 9.027 9.027 9.009 0.018 RESID 63 (D): N 116.936 116.936 117.366 -0.430 RESID 63 (D): HA 4.895 4.895 4.763 0.132 RESID 63 (D): H 8.080 8.080 7.961 0.119 RESID 64 (C): N 121.286 121.286 120.175 1.111 RESID 64 (C): HA 5.403 5.403 4.937 0.466 RESID 64 (C): H 8.924 8.924 8.335 0.589 RESID 65 (P): HA 4.375 4.375 4.856 -0.481 RESID 66 (R): N 118.950 118.950 117.842 1.108 RESID 66 (R): HA 4.362 4.362 3.944 0.418 RESID 66 (R): H 8.203 8.203 7.963 0.240 RESID 67 (Y): N 123.890 123.890 119.452 4.438 RESID 67 (Y): HA 4.459 4.459 4.905 -0.446 RESID 67 (Y): H 8.650 8.650 8.404 0.246 N HA C CA CB H RESID 3 (E): 1.453 0.001 ----- ----- ----- 0.079 RESID 4 (C): -0.063 0.312 ----- ----- ----- 0.498 RESID 5 (D): -8.171 -0.125 ----- ----- ----- -0.223 RESID 6 (C): -3.294 0.086 ----- ----- ----- -0.351 RESID 7 (S): 1.302 -0.085 ----- ----- ----- 0.936 RESID 8 (S): -3.349 0.435 ----- ----- ----- 0.060 RESID 9 (P): ----- 0.088 ----- ----- ----- ----- RESID 10 (E): -0.926 -0.062 ----- ----- ----- 0.223 RESID 11 (N): 0.309 -0.133 ----- ----- ----- -0.305 RESID 12 (P): ----- 0.246 ----- ----- ----- ----- RESID 13 (C): -0.391 0.195 ----- ----- ----- 0.873 RESID 14 (C): -4.442 0.252 ----- ----- ----- 0.094 RESID 15 (D): -2.386 -0.026 ----- ----- ----- -0.211 RESID 16 (A): -0.238 0.075 ----- ----- ----- 0.343 RESID 17 (A): -17.015 0.311 ----- ----- ----- 0.326 RESID 18 (T): -1.065 0.026 ----- ----- ----- 0.363 RESID 19 (C): -1.770 0.514 ----- ----- ----- -0.072 RESID 20 (K): -0.006 0.277 ----- ----- ----- 0.610 RESID 21 (L): 0.632 -0.088 ----- ----- ----- 0.690 RESID 22 (R): 2.205 -0.075 ----- ----- ----- 0.394 RESID 23 (P): ----- -0.158 ----- ----- ----- ----- RESID 24 (G): 6.820 ----- ----- ----- ----- 0.559 RESID 25 (A): 1.200 0.226 ----- ----- ----- 0.562 RESID 26 (Q): -4.061 -0.116 ----- ----- ----- 0.319 RESID 27 (C): -0.845 -0.273 ----- ----- ----- 0.734 RESID 28 (G): -4.212 ----- ----- ----- ----- 0.273 RESID 29 (E): -0.355 0.293 ----- ----- ----- 0.173 RESID 30 (G): -0.140 ----- ----- ----- ----- 0.352 RESID 31 (L): -0.242 0.089 ----- ----- ----- 0.785 RESID 32 (C): -1.079 0.572 ----- ----- ----- 0.383 RESID 33 (C): -0.981 0.352 ----- ----- ----- -0.626 RESID 34 (E): -0.483 0.121 ----- ----- ----- 1.678 RESID 35 (Q): 2.619 0.032 ----- ----- ----- 0.561 RESID 36 (C): -10.417 0.540 ----- ----- ----- 0.012 RESID 37 (K): 3.367 0.286 ----- ----- ----- 0.777 RESID 38 (F): -0.638 0.617 ----- ----- ----- -0.280 RESID 39 (S): -1.000 -0.116 ----- ----- ----- 0.669 RESID 40 (R): 0.354 -0.118 ----- ----- ----- 0.142 RESID 41 (A): 1.271 -0.840 ----- ----- ----- 0.482 RESID 42 (G): 1.872 ----- ----- ----- ----- 0.117 RESID 43 (K): 1.434 -0.350 ----- ----- ----- 0.193 RESID 44 (I): -0.662 -0.049 ----- ----- ----- 0.080 RESID 45 (C): -0.647 0.662 ----- ----- ----- 0.681 RESID 46 (R): 1.560 -0.073 ----- ----- ----- 0.102 RESID 47 (I): 2.133 0.281 ----- ----- ----- 0.027 RESID 48 (A): -0.612 -0.239 ----- ----- ----- 0.866 RESID 49 (R): -5.948 -0.246 ----- ----- ----- -0.453 RESID 50 (G): -4.358 ----- ----- ----- ----- -0.106 RESID 51 (D): 0.836 0.117 ----- ----- ----- 1.861 RESID 52 (W): -0.239 -0.217 ----- ----- ----- 0.777 RESID 53 (N): -4.705 -0.144 ----- ----- ----- -0.328 RESID 54 (D): -1.744 0.073 ----- ----- ----- -0.336 RESID 55 (D): 0.292 -0.039 ----- ----- ----- 0.413 RESID 56 (R): -4.692 0.312 ----- ----- ----- -0.323 RESID 57 (C): -4.105 0.422 ----- ----- ----- 0.346 RESID 58 (T): 0.704 0.226 ----- ----- ----- 1.262 RESID 59 (G): 0.290 ----- ----- ----- ----- 0.265 RESID 60 (Q): -5.025 0.542 ----- ----- ----- 0.454 RESID 61 (S): -3.974 -0.739 ----- ----- ----- -1.183 RESID 62 (A): -3.974 0.049 ----- ----- ----- 0.018 RESID 63 (D): -0.430 0.132 ----- ----- ----- 0.119 RESID 64 (C): 1.111 0.466 ----- ----- ----- 0.589 RESID 65 (P): ----- -0.481 ----- ----- ----- ----- RESID 66 (R): 1.108 0.418 ----- ----- ----- 0.240 RESID 67 (Y): 4.438 -0.446 ----- ----- ----- 0.246 DATA CS_STAT_INFO N RMS: 3.700 ppm Count: 62 Average Difference: 1.177 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 71 Average Difference: -0.119 +/- 0.344 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: 0.578 ppm Count: 62 Average Difference: -0.290 +/- 0.505 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 123.579 -2.894 RESID 2 (K): H 8.331 8.331 8.431 -0.100 RESID 3 (E): N 120.726 120.726 119.879 0.847 RESID 3 (E): HA 4.322 4.322 4.439 -0.117 RESID 3 (E): H 8.659 8.659 8.611 0.048 RESID 4 (C): N 119.143 119.143 120.594 -1.451 RESID 4 (C): HA 4.975 4.975 4.872 0.103 RESID 4 (C): H 8.116 8.116 7.938 0.178 RESID 5 (D): N 119.126 119.126 122.776 -3.650 RESID 5 (D): HA 4.817 4.817 4.613 0.204 RESID 5 (D): H 8.776 8.776 8.269 0.507 RESID 6 (C): N 112.124 112.124 113.711 -1.587 RESID 6 (C): HA 4.931 4.931 4.769 0.162 RESID 6 (C): H 6.975 6.975 7.438 -0.463 RESID 7 (S): N 118.845 118.845 115.255 3.590 RESID 7 (S): HA 4.226 4.226 4.644 -0.418 RESID 7 (S): H 9.659 9.659 8.557 1.102 RESID 8 (S): N 115.212 115.212 118.783 -3.571 RESID 8 (S): HA 5.137 5.137 4.878 0.259 RESID 8 (S): H 7.862 7.862 7.790 0.072 RESID 9 (P): HA 4.559 4.559 4.572 -0.013 RESID 10 (E): N 116.255 116.255 117.903 -1.648 RESID 10 (E): HA 4.294 4.294 4.323 -0.029 RESID 10 (E): H 8.244 8.244 8.362 -0.118 RESID 11 (N): N 120.176 120.176 119.901 0.275 RESID 11 (N): HA 4.794 4.794 4.887 -0.093 RESID 11 (N): H 7.260 7.260 7.507 -0.247 RESID 12 (P): HA 4.704 4.704 4.485 0.219 RESID 13 (C): N 117.315 117.315 117.309 0.006 RESID 13 (C): HA 4.648 4.648 4.519 0.129 RESID 13 (C): H 8.931 8.931 8.668 0.263 RESID 14 (C): N 111.828 111.828 118.079 -6.251 RESID 14 (C): HA 5.056 5.056 4.839 0.217 RESID 14 (C): H 7.543 7.543 7.543 -0.000 RESID 15 (D): N 120.797 120.797 125.948 -5.151 RESID 15 (D): HA 4.570 4.570 4.537 0.033 RESID 15 (D): H 8.212 8.212 8.787 -0.575 RESID 16 (A): N 130.631 130.631 129.991 0.640 RESID 16 (A): HA 4.148 4.148 4.063 0.085 RESID 16 (A): H 8.996 8.996 8.579 0.417 RESID 17 (A): N 104.931 104.931 122.694 -17.763 RESID 17 (A): HA 4.361 4.361 4.061 0.300 RESID 17 (A): H 8.669 8.669 8.292 0.377 RESID 18 (T): N 104.831 104.831 110.587 -5.756 RESID 18 (T): HA 4.445 4.445 4.206 0.239 RESID 18 (T): H 7.743 7.743 8.054 -0.311 RESID 19 (C): N 118.516 118.516 120.890 -2.374 RESID 19 (C): HA 4.642 4.642 4.118 0.524 RESID 19 (C): H 8.601 8.601 8.170 0.431 RESID 20 (K): N 117.755 117.755 117.432 0.323 RESID 20 (K): HA 4.945 4.945 4.710 0.235 RESID 20 (K): H 7.964 7.964 7.795 0.169 RESID 21 (L): N 119.922 119.922 120.524 -0.602 RESID 21 (L): HA 4.285 4.285 4.447 -0.162 RESID 21 (L): H 9.211 9.211 8.475 0.736 RESID 22 (R): N 121.994 121.994 125.710 -3.716 RESID 22 (R): HA 4.448 4.448 4.434 0.014 RESID 22 (R): H 8.490 8.490 8.210 0.280 RESID 23 (P): HA 4.389 4.389 4.583 -0.194 RESID 24 (G): N 113.118 113.118 105.833 7.285 RESID 24 (G): H 8.830 8.830 8.283 0.547 RESID 25 (A): N 122.763 122.763 121.275 1.488 RESID 25 (A): HA 4.540 4.540 4.094 0.446 RESID 25 (A): H 7.942 7.942 7.417 0.525 RESID 26 (Q): N 117.396 117.396 120.359 -2.963 RESID 26 (Q): HA 4.113 4.113 4.105 0.008 RESID 26 (Q): H 8.827 8.827 8.442 0.385 RESID 27 (C): N 112.799 112.799 117.056 -4.257 RESID 27 (C): HA 4.555 4.555 4.698 -0.143 RESID 27 (C): H 7.805 7.805 7.699 0.106 RESID 28 (G): N 104.351 104.351 110.347 -5.996 RESID 28 (G): H 9.163 9.163 8.845 0.318 RESID 29 (E): N 117.534 117.534 117.305 0.229 RESID 29 (E): HA 4.782 4.782 4.469 0.313 RESID 29 (E): H 7.844 7.844 7.627 0.217 RESID 30 (G): N 107.933 107.933 108.197 -0.264 RESID 30 (G): H 8.391 8.391 7.884 0.507 RESID 31 (L): N 120.439 120.439 121.546 -1.107 RESID 31 (L): HA 4.354 4.354 4.420 -0.066 RESID 31 (L): H 8.960 8.960 8.179 0.781 RESID 32 (C): N 114.457 114.457 118.381 -3.924 RESID 32 (C): HA 5.108 5.108 4.634 0.474 RESID 32 (C): H 8.467 8.467 7.960 0.507 RESID 33 (C): N 120.753 120.753 120.774 -0.021 RESID 33 (C): HA 5.291 5.291 5.334 -0.043 RESID 33 (C): H 7.365 7.365 7.525 -0.160 RESID 34 (E): N 128.062 128.062 125.287 2.775 RESID 34 (E): HA 4.682 4.682 4.406 0.276 RESID 34 (E): H 9.742 9.742 8.281 1.461 RESID 35 (Q): N 124.793 124.793 125.217 -0.424 RESID 35 (Q): HA 3.999 3.999 3.986 0.013 RESID 35 (Q): H 9.453 9.453 9.167 0.286 RESID 36 (C): N 104.799 104.799 114.080 -9.281 RESID 36 (C): HA 4.801 4.801 4.124 0.677 RESID 36 (C): H 8.492 8.492 8.361 0.131 RESID 37 (K): N 120.580 120.580 117.486 3.094 RESID 37 (K): HA 4.703 4.703 4.477 0.226 RESID 37 (K): H 8.024 8.024 7.307 0.717 RESID 38 (F): N 119.267 119.267 119.291 -0.024 RESID 38 (F): HA 5.141 5.141 4.961 0.180 RESID 38 (F): H 8.276 8.276 8.435 -0.159 RESID 39 (S): N 120.055 120.055 119.870 0.185 RESID 39 (S): HA 4.274 4.274 4.349 -0.075 RESID 39 (S): H 9.044 9.044 8.952 0.092 RESID 40 (R): N 121.118 121.118 120.665 0.453 RESID 40 (R): HA 4.101 4.101 4.458 -0.357 RESID 40 (R): H 8.573 8.573 8.472 0.101 RESID 41 (A): N 123.139 123.139 121.593 1.546 RESID 41 (A): HA 3.724 3.724 4.456 -0.732 RESID 41 (A): H 8.501 8.501 8.262 0.239 RESID 42 (G): N 109.789 109.789 108.414 1.375 RESID 42 (G): H 8.619 8.619 8.657 -0.038 RESID 43 (K): N 122.160 122.160 120.514 1.646 RESID 43 (K): HA 4.149 4.149 4.550 -0.401 RESID 43 (K): H 7.535 7.535 7.366 0.169 RESID 44 (I): N 128.214 128.214 129.676 -1.462 RESID 44 (I): HA 4.118 4.118 4.597 -0.479 RESID 44 (I): H 8.902 8.902 8.710 0.192 RESID 45 (C): N 123.076 123.076 125.226 -2.150 RESID 45 (C): HA 5.191 5.191 4.567 0.624 RESID 45 (C): H 9.417 9.417 8.500 0.917 RESID 46 (R): N 122.593 122.593 118.895 3.698 RESID 46 (R): HA 4.475 4.475 4.663 -0.188 RESID 46 (R): H 7.611 7.611 7.560 0.051 RESID 47 (I): N 126.701 126.701 120.836 5.865 RESID 47 (I): HA 4.288 4.288 4.604 -0.316 RESID 47 (I): H 8.517 8.517 8.224 0.293 RESID 48 (A): N 130.503 130.503 124.112 6.391 RESID 48 (A): HA 4.323 4.323 4.871 -0.548 RESID 48 (A): H 9.374 9.374 8.518 0.856 RESID 49 (R): N 118.315 118.315 118.233 0.082 RESID 49 (R): HA 4.398 4.398 4.485 -0.087 RESID 49 (R): H 8.331 8.331 8.365 -0.034 RESID 50 (G): N 109.557 109.557 111.686 -2.129 RESID 50 (G): H 8.426 8.426 7.366 1.060 RESID 51 (D): N 120.231 120.231 124.761 -4.530 RESID 51 (D): HA 4.659 4.659 4.362 0.297 RESID 51 (D): H 8.610 8.610 7.649 0.961 RESID 52 (W): N 118.920 118.920 124.438 -5.518 RESID 52 (W): HA 4.796 4.796 4.606 0.190 RESID 52 (W): H 7.862 7.862 8.034 -0.172 RESID 53 (N): N 116.604 116.604 124.593 -7.989 RESID 53 (N): HA 4.800 4.800 5.032 -0.232 RESID 53 (N): H 8.325 8.325 8.746 -0.421 RESID 54 (D): N 119.405 119.405 120.344 -0.939 RESID 54 (D): HA 4.704 4.704 4.387 0.317 RESID 54 (D): H 8.186 8.186 8.084 0.102 RESID 55 (D): N 120.911 120.911 121.384 -0.473 RESID 55 (D): HA 5.051 5.051 4.800 0.251 RESID 55 (D): H 8.640 8.640 8.122 0.518 RESID 56 (R): N 119.204 119.204 121.345 -2.141 RESID 56 (R): HA 5.341 5.341 4.962 0.379 RESID 56 (R): H 8.234 8.234 8.452 -0.218 RESID 57 (C): N 119.250 119.250 123.516 -4.266 RESID 57 (C): HA 4.884 4.884 4.380 0.504 RESID 57 (C): H 9.344 9.344 8.999 0.345 RESID 58 (T): N 112.882 112.882 112.757 0.125 RESID 58 (T): HA 4.442 4.442 4.226 0.216 RESID 58 (T): H 10.180 10.180 8.821 1.359 RESID 59 (G): N 111.190 111.190 109.580 1.610 RESID 59 (G): H 8.546 8.546 8.181 0.365 RESID 60 (Q): N 114.377 114.377 118.064 -3.687 RESID 60 (Q): HA 4.298 4.298 4.079 0.219 RESID 60 (Q): H 7.986 7.986 7.641 0.345 RESID 61 (S): N 110.403 110.403 117.240 -6.837 RESID 61 (S): HA 3.880 3.880 4.330 -0.450 RESID 61 (S): H 6.630 6.630 7.403 -0.773 RESID 62 (A): N 125.118 125.118 128.110 -2.992 RESID 62 (A): HA 4.435 4.435 4.453 -0.018 RESID 62 (A): H 9.027 9.027 8.803 0.224 RESID 63 (D): N 116.936 116.936 116.955 -0.019 RESID 63 (D): HA 4.895 4.895 4.723 0.172 RESID 63 (D): H 8.080 8.080 8.075 0.005 RESID 64 (C): N 121.286 121.286 119.938 1.348 RESID 64 (C): HA 5.403 5.403 4.783 0.620 RESID 64 (C): H 8.924 8.924 8.361 0.563 RESID 65 (P): HA 4.375 4.375 4.801 -0.426 RESID 66 (R): N 118.950 118.950 117.713 1.237 RESID 66 (R): HA 4.362 4.362 4.426 -0.064 RESID 66 (R): H 8.203 8.203 8.007 0.196 RESID 67 (Y): N 123.890 123.890 117.410 6.480 RESID 67 (Y): HA 4.459 4.459 4.475 -0.016 RESID 67 (Y): H 8.650 8.650 8.679 -0.029 N HA C CA CB H RESID 3 (E): 0.847 -0.117 ----- ----- ----- 0.048 RESID 4 (C): -1.451 0.103 ----- ----- ----- 0.178 RESID 5 (D): -3.650 0.204 ----- ----- ----- 0.507 RESID 6 (C): -1.587 0.162 ----- ----- ----- -0.463 RESID 7 (S): 3.590 -0.418 ----- ----- ----- 1.102 RESID 8 (S): -3.571 0.259 ----- ----- ----- 0.072 RESID 9 (P): ----- -0.013 ----- ----- ----- ----- RESID 10 (E): -1.648 -0.029 ----- ----- ----- -0.118 RESID 11 (N): 0.275 -0.093 ----- ----- ----- -0.247 RESID 12 (P): ----- 0.219 ----- ----- ----- ----- RESID 13 (C): 0.006 0.129 ----- ----- ----- 0.263 RESID 14 (C): -6.251 0.217 ----- ----- ----- -0.000 RESID 15 (D): -5.151 0.033 ----- ----- ----- -0.575 RESID 16 (A): 0.640 0.085 ----- ----- ----- 0.417 RESID 17 (A): -17.763 0.300 ----- ----- ----- 0.377 RESID 18 (T): -5.756 0.239 ----- ----- ----- -0.311 RESID 19 (C): -2.374 0.524 ----- ----- ----- 0.431 RESID 20 (K): 0.323 0.235 ----- ----- ----- 0.169 RESID 21 (L): -0.602 -0.162 ----- ----- ----- 0.736 RESID 22 (R): -3.716 0.014 ----- ----- ----- 0.280 RESID 23 (P): ----- -0.194 ----- ----- ----- ----- RESID 24 (G): 7.285 ----- ----- ----- ----- 0.547 RESID 25 (A): 1.488 0.446 ----- ----- ----- 0.525 RESID 26 (Q): -2.963 0.008 ----- ----- ----- 0.385 RESID 27 (C): -4.257 -0.143 ----- ----- ----- 0.106 RESID 28 (G): -5.996 ----- ----- ----- ----- 0.318 RESID 29 (E): 0.229 0.313 ----- ----- ----- 0.217 RESID 30 (G): -0.264 ----- ----- ----- ----- 0.507 RESID 31 (L): -1.107 -0.066 ----- ----- ----- 0.781 RESID 32 (C): -3.924 0.474 ----- ----- ----- 0.507 RESID 33 (C): -0.021 -0.043 ----- ----- ----- -0.160 RESID 34 (E): 2.775 0.276 ----- ----- ----- 1.461 RESID 35 (Q): -0.424 0.013 ----- ----- ----- 0.286 RESID 36 (C): -9.281 0.677 ----- ----- ----- 0.131 RESID 37 (K): 3.094 0.226 ----- ----- ----- 0.717 RESID 38 (F): -0.024 0.180 ----- ----- ----- -0.159 RESID 39 (S): 0.185 -0.075 ----- ----- ----- 0.092 RESID 40 (R): 0.453 -0.357 ----- ----- ----- 0.101 RESID 41 (A): 1.546 -0.732 ----- ----- ----- 0.239 RESID 42 (G): 1.375 ----- ----- ----- ----- -0.038 RESID 43 (K): 1.646 -0.401 ----- ----- ----- 0.169 RESID 44 (I): -1.462 -0.479 ----- ----- ----- 0.192 RESID 45 (C): -2.150 0.624 ----- ----- ----- 0.917 RESID 46 (R): 3.698 -0.188 ----- ----- ----- 0.051 RESID 47 (I): 5.865 -0.316 ----- ----- ----- 0.293 RESID 48 (A): 6.391 -0.548 ----- ----- ----- 0.856 RESID 49 (R): 0.082 -0.087 ----- ----- ----- -0.034 RESID 50 (G): -2.129 ----- ----- ----- ----- 1.060 RESID 51 (D): -4.530 0.297 ----- ----- ----- 0.961 RESID 52 (W): -5.518 0.190 ----- ----- ----- -0.172 RESID 53 (N): -7.989 -0.232 ----- ----- ----- -0.421 RESID 54 (D): -0.939 0.317 ----- ----- ----- 0.102 RESID 55 (D): -0.473 0.251 ----- ----- ----- 0.518 RESID 56 (R): -2.141 0.379 ----- ----- ----- -0.218 RESID 57 (C): -4.266 0.504 ----- ----- ----- 0.345 RESID 58 (T): 0.125 0.216 ----- ----- ----- 1.359 RESID 59 (G): 1.610 ----- ----- ----- ----- 0.365 RESID 60 (Q): -3.687 0.219 ----- ----- ----- 0.345 RESID 61 (S): -6.837 -0.450 ----- ----- ----- -0.773 RESID 62 (A): -2.992 -0.018 ----- ----- ----- 0.224 RESID 63 (D): -0.019 0.172 ----- ----- ----- 0.005 RESID 64 (C): 1.348 0.620 ----- ----- ----- 0.563 RESID 65 (P): ----- -0.426 ----- ----- ----- ----- RESID 66 (R): 1.237 -0.064 ----- ----- ----- 0.196 RESID 67 (Y): 6.480 -0.016 ----- ----- ----- -0.029 DATA CS_STAT_INFO N RMS: 4.197 ppm Count: 62 Average Difference: 1.245 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 71 Average Difference: -0.128 +/- 0.376 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: 0.506 ppm Count: 62 Average Difference: -0.261 +/- 0.437 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.200 -1.515 RESID 2 (K): H 8.331 8.331 8.123 0.208 RESID 3 (E): N 120.726 120.726 118.790 1.936 RESID 3 (E): HA 4.322 4.322 4.383 -0.061 RESID 3 (E): H 8.659 8.659 8.537 0.122 RESID 4 (C): N 119.143 119.143 118.323 0.820 RESID 4 (C): HA 4.975 4.975 4.714 0.261 RESID 4 (C): H 8.116 8.116 7.587 0.529 RESID 5 (D): N 119.126 119.126 125.316 -6.190 RESID 5 (D): HA 4.817 4.817 4.744 0.073 RESID 5 (D): H 8.776 8.776 9.192 -0.416 RESID 6 (C): N 112.124 112.124 116.506 -4.382 RESID 6 (C): HA 4.931 4.931 4.755 0.176 RESID 6 (C): H 6.975 6.975 7.572 -0.597 RESID 7 (S): N 118.845 118.845 117.430 1.415 RESID 7 (S): HA 4.226 4.226 4.445 -0.219 RESID 7 (S): H 9.659 9.659 8.756 0.903 RESID 8 (S): N 115.212 115.212 117.508 -2.296 RESID 8 (S): HA 5.137 5.137 4.726 0.411 RESID 8 (S): H 7.862 7.862 7.695 0.167 RESID 9 (P): HA 4.559 4.559 4.472 0.087 RESID 10 (E): N 116.255 116.255 117.095 -0.840 RESID 10 (E): HA 4.294 4.294 4.436 -0.142 RESID 10 (E): H 8.244 8.244 8.037 0.207 RESID 11 (N): N 120.176 120.176 119.768 0.408 RESID 11 (N): HA 4.794 4.794 4.969 -0.175 RESID 11 (N): H 7.260 7.260 7.573 -0.313 RESID 12 (P): HA 4.704 4.704 4.493 0.211 RESID 13 (C): N 117.315 117.315 117.304 0.011 RESID 13 (C): HA 4.648 4.648 4.522 0.126 RESID 13 (C): H 8.931 8.931 8.021 0.910 RESID 14 (C): N 111.828 111.828 116.645 -4.817 RESID 14 (C): HA 5.056 5.056 5.000 0.056 RESID 14 (C): H 7.543 7.543 7.462 0.081 RESID 15 (D): N 120.797 120.797 122.790 -1.993 RESID 15 (D): HA 4.570 4.570 4.657 -0.087 RESID 15 (D): H 8.212 8.212 8.898 -0.686 RESID 16 (A): N 130.631 130.631 130.394 0.237 RESID 16 (A): HA 4.148 4.148 4.106 0.042 RESID 16 (A): H 8.996 8.996 8.655 0.341 RESID 17 (A): N 104.931 104.931 121.781 -16.850 RESID 17 (A): HA 4.361 4.361 3.969 0.392 RESID 17 (A): H 8.669 8.669 8.048 0.621 RESID 18 (T): N 104.831 104.831 110.068 -5.237 RESID 18 (T): HA 4.445 4.445 4.333 0.112 RESID 18 (T): H 7.743 7.743 7.704 0.039 RESID 19 (C): N 118.516 118.516 119.436 -0.920 RESID 19 (C): HA 4.642 4.642 4.190 0.452 RESID 19 (C): H 8.601 8.601 8.458 0.143 RESID 20 (K): N 117.755 117.755 117.379 0.376 RESID 20 (K): HA 4.945 4.945 4.758 0.187 RESID 20 (K): H 7.964 7.964 7.488 0.476 RESID 21 (L): N 119.922 119.922 121.022 -1.100 RESID 21 (L): HA 4.285 4.285 4.370 -0.085 RESID 21 (L): H 9.211 9.211 8.616 0.595 RESID 22 (R): N 121.994 121.994 126.252 -4.258 RESID 22 (R): HA 4.448 4.448 4.433 0.015 RESID 22 (R): H 8.490 8.490 8.278 0.212 RESID 23 (P): HA 4.389 4.389 4.551 -0.162 RESID 24 (G): N 113.118 113.118 106.310 6.808 RESID 24 (G): H 8.830 8.830 8.235 0.595 RESID 25 (A): N 122.763 122.763 121.167 1.596 RESID 25 (A): HA 4.540 4.540 4.135 0.405 RESID 25 (A): H 7.942 7.942 7.346 0.596 RESID 26 (Q): N 117.396 117.396 120.171 -2.775 RESID 26 (Q): HA 4.113 4.113 4.146 -0.033 RESID 26 (Q): H 8.827 8.827 8.622 0.205 RESID 27 (C): N 112.799 112.799 111.088 1.711 RESID 27 (C): HA 4.555 4.555 4.637 -0.082 RESID 27 (C): H 7.805 7.805 7.600 0.205 RESID 28 (G): N 104.351 104.351 108.515 -4.164 RESID 28 (G): H 9.163 9.163 8.651 0.512 RESID 29 (E): N 117.534 117.534 117.934 -0.400 RESID 29 (E): HA 4.782 4.782 4.559 0.223 RESID 29 (E): H 7.844 7.844 7.583 0.261 RESID 30 (G): N 107.933 107.933 107.462 0.471 RESID 30 (G): H 8.391 8.391 7.951 0.440 RESID 31 (L): N 120.439 120.439 120.899 -0.460 RESID 31 (L): HA 4.354 4.354 4.411 -0.057 RESID 31 (L): H 8.960 8.960 8.425 0.535 RESID 32 (C): N 114.457 114.457 119.150 -4.693 RESID 32 (C): HA 5.108 5.108 4.621 0.487 RESID 32 (C): H 8.467 8.467 7.960 0.507 RESID 33 (C): N 120.753 120.753 120.957 -0.204 RESID 33 (C): HA 5.291 5.291 5.433 -0.142 RESID 33 (C): H 7.365 7.365 7.975 -0.610 RESID 34 (E): N 128.062 128.062 126.157 1.905 RESID 34 (E): HA 4.682 4.682 4.583 0.099 RESID 34 (E): H 9.742 9.742 8.458 1.284 RESID 35 (Q): N 124.793 124.793 119.711 5.082 RESID 35 (Q): HA 3.999 3.999 3.976 0.023 RESID 35 (Q): H 9.453 9.453 9.024 0.429 RESID 36 (C): N 104.799 104.799 112.009 -7.210 RESID 36 (C): HA 4.801 4.801 4.045 0.756 RESID 36 (C): H 8.492 8.492 8.538 -0.046 RESID 37 (K): N 120.580 120.580 117.877 2.703 RESID 37 (K): HA 4.703 4.703 4.355 0.348 RESID 37 (K): H 8.024 8.024 7.419 0.605 RESID 38 (F): N 119.267 119.267 120.012 -0.745 RESID 38 (F): HA 5.141 5.141 4.675 0.466 RESID 38 (F): H 8.276 8.276 8.175 0.101 RESID 39 (S): N 120.055 120.055 121.002 -0.947 RESID 39 (S): HA 4.274 4.274 4.325 -0.051 RESID 39 (S): H 9.044 9.044 9.013 0.031 RESID 40 (R): N 121.118 121.118 120.464 0.654 RESID 40 (R): HA 4.101 4.101 4.516 -0.415 RESID 40 (R): H 8.573 8.573 8.283 0.290 RESID 41 (A): N 123.139 123.139 122.159 0.980 RESID 41 (A): HA 3.724 3.724 4.507 -0.783 RESID 41 (A): H 8.501 8.501 8.285 0.216 RESID 42 (G): N 109.789 109.789 107.858 1.931 RESID 42 (G): H 8.619 8.619 8.656 -0.037 RESID 43 (K): N 122.160 122.160 121.137 1.023 RESID 43 (K): HA 4.149 4.149 4.556 -0.407 RESID 43 (K): H 7.535 7.535 7.291 0.244 RESID 44 (I): N 128.214 128.214 128.990 -0.776 RESID 44 (I): HA 4.118 4.118 4.261 -0.143 RESID 44 (I): H 8.902 8.902 8.573 0.329 RESID 45 (C): N 123.076 123.076 123.687 -0.611 RESID 45 (C): HA 5.191 5.191 4.365 0.826 RESID 45 (C): H 9.417 9.417 8.459 0.958 RESID 46 (R): N 122.593 122.593 120.196 2.397 RESID 46 (R): HA 4.475 4.475 4.606 -0.131 RESID 46 (R): H 7.611 7.611 7.442 0.169 RESID 47 (I): N 126.701 126.701 124.702 1.999 RESID 47 (I): HA 4.288 4.288 4.457 -0.169 RESID 47 (I): H 8.517 8.517 8.563 -0.046 RESID 48 (A): N 130.503 130.503 130.862 -0.359 RESID 48 (A): HA 4.323 4.323 4.806 -0.483 RESID 48 (A): H 9.374 9.374 8.596 0.778 RESID 49 (R): N 118.315 118.315 120.042 -1.727 RESID 49 (R): HA 4.398 4.398 4.458 -0.060 RESID 49 (R): H 8.331 8.331 9.183 -0.852 RESID 50 (G): N 109.557 109.557 105.367 4.190 RESID 50 (G): H 8.426 8.426 7.011 1.415 RESID 51 (D): N 120.231 120.231 118.559 1.672 RESID 51 (D): HA 4.659 4.659 4.229 0.430 RESID 51 (D): H 8.610 8.610 8.377 0.233 RESID 52 (W): N 118.920 118.920 118.946 -0.026 RESID 52 (W): HA 4.796 4.796 4.808 -0.012 RESID 52 (W): H 7.862 7.862 5.905 1.957 RESID 53 (N): N 116.604 116.604 119.444 -2.840 RESID 53 (N): HA 4.800 4.800 5.013 -0.213 RESID 53 (N): H 8.325 8.325 8.729 -0.404 RESID 54 (D): N 119.405 119.405 122.387 -2.982 RESID 54 (D): HA 4.704 4.704 4.610 0.094 RESID 54 (D): H 8.186 8.186 8.562 -0.376 RESID 55 (D): N 120.911 120.911 122.222 -1.311 RESID 55 (D): HA 5.051 5.051 4.947 0.104 RESID 55 (D): H 8.640 8.640 8.268 0.372 RESID 56 (R): N 119.204 119.204 121.483 -2.279 RESID 56 (R): HA 5.341 5.341 4.998 0.343 RESID 56 (R): H 8.234 8.234 8.530 -0.296 RESID 57 (C): N 119.250 119.250 124.533 -5.283 RESID 57 (C): HA 4.884 4.884 4.290 0.594 RESID 57 (C): H 9.344 9.344 8.778 0.566 RESID 58 (T): N 112.882 112.882 111.516 1.366 RESID 58 (T): HA 4.442 4.442 4.145 0.297 RESID 58 (T): H 10.180 10.180 8.465 1.715 RESID 59 (G): N 111.190 111.190 108.985 2.205 RESID 59 (G): H 8.546 8.546 8.234 0.312 RESID 60 (Q): N 114.377 114.377 117.901 -3.524 RESID 60 (Q): HA 4.298 4.298 3.928 0.370 RESID 60 (Q): H 7.986 7.986 7.630 0.356 RESID 61 (S): N 110.403 110.403 114.154 -3.751 RESID 61 (S): HA 3.880 3.880 4.191 -0.311 RESID 61 (S): H 6.630 6.630 7.254 -0.624 RESID 62 (A): N 125.118 125.118 125.178 -0.060 RESID 62 (A): HA 4.435 4.435 4.672 -0.237 RESID 62 (A): H 9.027 9.027 8.593 0.434 RESID 63 (D): N 116.936 116.936 120.984 -4.048 RESID 63 (D): HA 4.895 4.895 4.699 0.196 RESID 63 (D): H 8.080 8.080 8.192 -0.112 RESID 64 (C): N 121.286 121.286 123.587 -2.301 RESID 64 (C): HA 5.403 5.403 4.315 1.088 RESID 64 (C): H 8.924 8.924 7.965 0.959 RESID 65 (P): HA 4.375 4.375 4.476 -0.101 RESID 66 (R): N 118.950 118.950 116.602 2.348 RESID 66 (R): HA 4.362 4.362 4.174 0.188 RESID 66 (R): H 8.203 8.203 7.930 0.273 RESID 67 (Y): N 123.890 123.890 119.045 4.845 RESID 67 (Y): HA 4.459 4.459 4.640 -0.181 RESID 67 (Y): H 8.650 8.650 8.220 0.430 N HA C CA CB H RESID 3 (E): 1.936 -0.061 ----- ----- ----- 0.122 RESID 4 (C): 0.820 0.261 ----- ----- ----- 0.529 RESID 5 (D): -6.190 0.073 ----- ----- ----- -0.416 RESID 6 (C): -4.382 0.176 ----- ----- ----- -0.597 RESID 7 (S): 1.415 -0.219 ----- ----- ----- 0.903 RESID 8 (S): -2.296 0.411 ----- ----- ----- 0.167 RESID 9 (P): ----- 0.087 ----- ----- ----- ----- RESID 10 (E): -0.840 -0.142 ----- ----- ----- 0.207 RESID 11 (N): 0.408 -0.175 ----- ----- ----- -0.313 RESID 12 (P): ----- 0.211 ----- ----- ----- ----- RESID 13 (C): 0.011 0.126 ----- ----- ----- 0.910 RESID 14 (C): -4.817 0.056 ----- ----- ----- 0.081 RESID 15 (D): -1.993 -0.087 ----- ----- ----- -0.686 RESID 16 (A): 0.237 0.042 ----- ----- ----- 0.341 RESID 17 (A): -16.850 0.392 ----- ----- ----- 0.621 RESID 18 (T): -5.237 0.112 ----- ----- ----- 0.039 RESID 19 (C): -0.920 0.452 ----- ----- ----- 0.143 RESID 20 (K): 0.376 0.187 ----- ----- ----- 0.476 RESID 21 (L): -1.100 -0.085 ----- ----- ----- 0.595 RESID 22 (R): -4.258 0.015 ----- ----- ----- 0.212 RESID 23 (P): ----- -0.162 ----- ----- ----- ----- RESID 24 (G): 6.808 ----- ----- ----- ----- 0.595 RESID 25 (A): 1.596 0.405 ----- ----- ----- 0.596 RESID 26 (Q): -2.775 -0.033 ----- ----- ----- 0.205 RESID 27 (C): 1.711 -0.082 ----- ----- ----- 0.205 RESID 28 (G): -4.164 ----- ----- ----- ----- 0.512 RESID 29 (E): -0.400 0.223 ----- ----- ----- 0.261 RESID 30 (G): 0.471 ----- ----- ----- ----- 0.440 RESID 31 (L): -0.460 -0.057 ----- ----- ----- 0.535 RESID 32 (C): -4.693 0.487 ----- ----- ----- 0.507 RESID 33 (C): -0.204 -0.142 ----- ----- ----- -0.610 RESID 34 (E): 1.905 0.099 ----- ----- ----- 1.284 RESID 35 (Q): 5.082 0.023 ----- ----- ----- 0.429 RESID 36 (C): -7.210 0.756 ----- ----- ----- -0.046 RESID 37 (K): 2.703 0.348 ----- ----- ----- 0.605 RESID 38 (F): -0.745 0.466 ----- ----- ----- 0.101 RESID 39 (S): -0.947 -0.051 ----- ----- ----- 0.031 RESID 40 (R): 0.654 -0.415 ----- ----- ----- 0.290 RESID 41 (A): 0.980 -0.783 ----- ----- ----- 0.216 RESID 42 (G): 1.931 ----- ----- ----- ----- -0.037 RESID 43 (K): 1.023 -0.407 ----- ----- ----- 0.244 RESID 44 (I): -0.776 -0.143 ----- ----- ----- 0.329 RESID 45 (C): -0.611 0.826 ----- ----- ----- 0.958 RESID 46 (R): 2.397 -0.131 ----- ----- ----- 0.169 RESID 47 (I): 1.999 -0.169 ----- ----- ----- -0.046 RESID 48 (A): -0.359 -0.483 ----- ----- ----- 0.778 RESID 49 (R): -1.727 -0.060 ----- ----- ----- -0.852 RESID 50 (G): 4.190 ----- ----- ----- ----- 1.415 RESID 51 (D): 1.672 0.430 ----- ----- ----- 0.233 RESID 52 (W): -0.026 -0.012 ----- ----- ----- 1.957 RESID 53 (N): -2.840 -0.213 ----- ----- ----- -0.404 RESID 54 (D): -2.982 0.094 ----- ----- ----- -0.376 RESID 55 (D): -1.311 0.104 ----- ----- ----- 0.372 RESID 56 (R): -2.279 0.343 ----- ----- ----- -0.296 RESID 57 (C): -5.283 0.594 ----- ----- ----- 0.566 RESID 58 (T): 1.366 0.297 ----- ----- ----- 1.715 RESID 59 (G): 2.205 ----- ----- ----- ----- 0.312 RESID 60 (Q): -3.524 0.370 ----- ----- ----- 0.356 RESID 61 (S): -3.751 -0.311 ----- ----- ----- -0.624 RESID 62 (A): -0.060 -0.237 ----- ----- ----- 0.434 RESID 63 (D): -4.048 0.196 ----- ----- ----- -0.112 RESID 64 (C): -2.301 1.088 ----- ----- ----- 0.959 RESID 65 (P): ----- -0.101 ----- ----- ----- ----- RESID 66 (R): 2.348 0.188 ----- ----- ----- 0.273 RESID 67 (Y): 4.845 -0.181 ----- ----- ----- 0.430 DATA CS_STAT_INFO N RMS: 3.585 ppm Count: 62 Average Difference: 0.851 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 71 Average Difference: -0.131 +/- 0.361 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: 0.609 ppm Count: 62 Average Difference: -0.298 +/- 0.536 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.227 -1.542 RESID 2 (K): H 8.331 8.331 8.093 0.238 RESID 3 (E): N 120.726 120.726 120.192 0.534 RESID 3 (E): HA 4.322 4.322 4.434 -0.112 RESID 3 (E): H 8.659 8.659 8.581 0.078 RESID 4 (C): N 119.143 119.143 119.050 0.093 RESID 4 (C): HA 4.975 4.975 4.771 0.204 RESID 4 (C): H 8.116 8.116 8.050 0.066 RESID 5 (D): N 119.126 119.126 124.264 -5.138 RESID 5 (D): HA 4.817 4.817 4.737 0.080 RESID 5 (D): H 8.776 8.776 9.091 -0.315 RESID 6 (C): N 112.124 112.124 111.917 0.207 RESID 6 (C): HA 4.931 4.931 4.933 -0.002 RESID 6 (C): H 6.975 6.975 7.378 -0.403 RESID 7 (S): N 118.845 118.845 115.908 2.937 RESID 7 (S): HA 4.226 4.226 4.446 -0.220 RESID 7 (S): H 9.659 9.659 8.599 1.060 RESID 8 (S): N 115.212 115.212 116.783 -1.571 RESID 8 (S): HA 5.137 5.137 4.906 0.231 RESID 8 (S): H 7.862 7.862 7.606 0.256 RESID 9 (P): HA 4.559 4.559 4.492 0.067 RESID 10 (E): N 116.255 116.255 118.542 -2.287 RESID 10 (E): HA 4.294 4.294 4.380 -0.086 RESID 10 (E): H 8.244 8.244 8.210 0.034 RESID 11 (N): N 120.176 120.176 119.508 0.668 RESID 11 (N): HA 4.794 4.794 4.930 -0.136 RESID 11 (N): H 7.260 7.260 7.501 -0.241 RESID 12 (P): HA 4.704 4.704 4.446 0.258 RESID 13 (C): N 117.315 117.315 115.659 1.656 RESID 13 (C): HA 4.648 4.648 4.243 0.405 RESID 13 (C): H 8.931 8.931 8.524 0.407 RESID 14 (C): N 111.828 111.828 115.821 -3.993 RESID 14 (C): HA 5.056 5.056 4.670 0.386 RESID 14 (C): H 7.543 7.543 7.589 -0.046 RESID 15 (D): N 120.797 120.797 126.041 -5.244 RESID 15 (D): HA 4.570 4.570 4.415 0.155 RESID 15 (D): H 8.212 8.212 8.852 -0.640 RESID 16 (A): N 130.631 130.631 129.387 1.244 RESID 16 (A): HA 4.148 4.148 4.044 0.104 RESID 16 (A): H 8.996 8.996 8.699 0.297 RESID 17 (A): N 104.931 104.931 121.484 -16.553 RESID 17 (A): HA 4.361 4.361 4.181 0.180 RESID 17 (A): H 8.669 8.669 8.158 0.511 RESID 18 (T): N 104.831 104.831 112.779 -7.948 RESID 18 (T): HA 4.445 4.445 4.470 -0.025 RESID 18 (T): H 7.743 7.743 7.981 -0.238 RESID 19 (C): N 118.516 118.516 116.847 1.669 RESID 19 (C): HA 4.642 4.642 4.207 0.435 RESID 19 (C): H 8.601 8.601 7.718 0.883 RESID 20 (K): N 117.755 117.755 118.108 -0.353 RESID 20 (K): HA 4.945 4.945 4.638 0.307 RESID 20 (K): H 7.964 7.964 7.428 0.536 RESID 21 (L): N 119.922 119.922 123.991 -4.069 RESID 21 (L): HA 4.285 4.285 4.223 0.062 RESID 21 (L): H 9.211 9.211 8.862 0.349 RESID 22 (R): N 121.994 121.994 126.191 -4.197 RESID 22 (R): HA 4.448 4.448 4.353 0.095 RESID 22 (R): H 8.490 8.490 8.353 0.137 RESID 23 (P): HA 4.389 4.389 4.474 -0.085 RESID 24 (G): N 113.118 113.118 106.674 6.444 RESID 24 (G): H 8.830 8.830 8.392 0.438 RESID 25 (A): N 122.763 122.763 121.847 0.916 RESID 25 (A): HA 4.540 4.540 4.533 0.007 RESID 25 (A): H 7.942 7.942 7.406 0.536 RESID 26 (Q): N 117.396 117.396 119.979 -2.583 RESID 26 (Q): HA 4.113 4.113 4.071 0.042 RESID 26 (Q): H 8.827 8.827 8.305 0.522 RESID 27 (C): N 112.799 112.799 116.668 -3.869 RESID 27 (C): HA 4.555 4.555 4.590 -0.035 RESID 27 (C): H 7.805 7.805 6.967 0.838 RESID 28 (G): N 104.351 104.351 111.499 -7.148 RESID 28 (G): H 9.163 9.163 8.617 0.546 RESID 29 (E): N 117.534 117.534 119.210 -1.676 RESID 29 (E): HA 4.782 4.782 4.439 0.343 RESID 29 (E): H 7.844 7.844 7.883 -0.039 RESID 30 (G): N 107.933 107.933 111.080 -3.147 RESID 30 (G): H 8.391 8.391 8.423 -0.032 RESID 31 (L): N 120.439 120.439 122.245 -1.806 RESID 31 (L): HA 4.354 4.354 4.104 0.250 RESID 31 (L): H 8.960 8.960 8.678 0.282 RESID 32 (C): N 114.457 114.457 115.126 -0.669 RESID 32 (C): HA 5.108 5.108 4.632 0.476 RESID 32 (C): H 8.467 8.467 8.115 0.352 RESID 33 (C): N 120.753 120.753 120.732 0.021 RESID 33 (C): HA 5.291 5.291 5.445 -0.154 RESID 33 (C): H 7.365 7.365 7.936 -0.571 RESID 34 (E): N 128.062 128.062 124.333 3.729 RESID 34 (E): HA 4.682 4.682 4.479 0.203 RESID 34 (E): H 9.742 9.742 8.229 1.513 RESID 35 (Q): N 124.793 124.793 122.636 2.157 RESID 35 (Q): HA 3.999 3.999 3.950 0.049 RESID 35 (Q): H 9.453 9.453 8.970 0.483 RESID 36 (C): N 104.799 104.799 114.992 -10.193 RESID 36 (C): HA 4.801 4.801 4.177 0.624 RESID 36 (C): H 8.492 8.492 8.453 0.039 RESID 37 (K): N 120.580 120.580 117.294 3.286 RESID 37 (K): HA 4.703 4.703 4.400 0.303 RESID 37 (K): H 8.024 8.024 7.116 0.908 RESID 38 (F): N 119.267 119.267 120.801 -1.534 RESID 38 (F): HA 5.141 5.141 4.856 0.285 RESID 38 (F): H 8.276 8.276 8.532 -0.256 RESID 39 (S): N 120.055 120.055 121.471 -1.416 RESID 39 (S): HA 4.274 4.274 4.411 -0.137 RESID 39 (S): H 9.044 9.044 8.861 0.183 RESID 40 (R): N 121.118 121.118 119.932 1.186 RESID 40 (R): HA 4.101 4.101 4.203 -0.102 RESID 40 (R): H 8.573 8.573 8.515 0.058 RESID 41 (A): N 123.139 123.139 120.606 2.533 RESID 41 (A): HA 3.724 3.724 4.642 -0.918 RESID 41 (A): H 8.501 8.501 8.251 0.250 RESID 42 (G): N 109.789 109.789 106.387 3.402 RESID 42 (G): H 8.619 8.619 8.329 0.290 RESID 43 (K): N 122.160 122.160 120.921 1.239 RESID 43 (K): HA 4.149 4.149 4.179 -0.030 RESID 43 (K): H 7.535 7.535 7.354 0.181 RESID 44 (I): N 128.214 128.214 128.700 -0.486 RESID 44 (I): HA 4.118 4.118 4.139 -0.021 RESID 44 (I): H 8.902 8.902 8.130 0.772 RESID 45 (C): N 123.076 123.076 124.261 -1.185 RESID 45 (C): HA 5.191 5.191 4.318 0.873 RESID 45 (C): H 9.417 9.417 8.658 0.759 RESID 46 (R): N 122.593 122.593 119.570 3.023 RESID 46 (R): HA 4.475 4.475 4.587 -0.112 RESID 46 (R): H 7.611 7.611 7.645 -0.034 RESID 47 (I): N 126.701 126.701 120.879 5.822 RESID 47 (I): HA 4.288 4.288 4.491 -0.203 RESID 47 (I): H 8.517 8.517 8.477 0.040 RESID 48 (A): N 130.503 130.503 131.034 -0.531 RESID 48 (A): HA 4.323 4.323 4.727 -0.404 RESID 48 (A): H 9.374 9.374 8.545 0.829 RESID 49 (R): N 118.315 118.315 125.061 -6.746 RESID 49 (R): HA 4.398 4.398 4.621 -0.223 RESID 49 (R): H 8.331 8.331 8.882 -0.551 RESID 50 (G): N 109.557 109.557 114.590 -5.033 RESID 50 (G): H 8.426 8.426 8.593 -0.167 RESID 51 (D): N 120.231 120.231 119.422 0.809 RESID 51 (D): HA 4.659 4.659 4.535 0.124 RESID 51 (D): H 8.610 8.610 6.821 1.789 RESID 52 (W): N 118.920 118.920 120.971 -2.051 RESID 52 (W): HA 4.796 4.796 4.971 -0.175 RESID 52 (W): H 7.862 7.862 6.916 0.946 RESID 53 (N): N 116.604 116.604 121.273 -4.669 RESID 53 (N): HA 4.800 4.800 4.931 -0.131 RESID 53 (N): H 8.325 8.325 8.490 -0.165 RESID 54 (D): N 119.405 119.405 120.523 -1.118 RESID 54 (D): HA 4.704 4.704 4.692 0.012 RESID 54 (D): H 8.186 8.186 8.581 -0.395 RESID 55 (D): N 120.911 120.911 120.698 0.213 RESID 55 (D): HA 5.051 5.051 5.044 0.007 RESID 55 (D): H 8.640 8.640 8.416 0.224 RESID 56 (R): N 119.204 119.204 122.612 -3.408 RESID 56 (R): HA 5.341 5.341 5.087 0.254 RESID 56 (R): H 8.234 8.234 8.547 -0.313 RESID 57 (C): N 119.250 119.250 123.889 -4.639 RESID 57 (C): HA 4.884 4.884 4.420 0.464 RESID 57 (C): H 9.344 9.344 8.625 0.719 RESID 58 (T): N 112.882 112.882 112.692 0.190 RESID 58 (T): HA 4.442 4.442 4.090 0.352 RESID 58 (T): H 10.180 10.180 8.847 1.333 RESID 59 (G): N 111.190 111.190 109.819 1.371 RESID 59 (G): H 8.546 8.546 8.205 0.341 RESID 60 (Q): N 114.377 114.377 121.175 -6.798 RESID 60 (Q): HA 4.298 4.298 4.030 0.268 RESID 60 (Q): H 7.986 7.986 8.058 -0.072 RESID 61 (S): N 110.403 110.403 115.414 -5.011 RESID 61 (S): HA 3.880 3.880 4.337 -0.457 RESID 61 (S): H 6.630 6.630 7.411 -0.781 RESID 62 (A): N 125.118 125.118 125.253 -0.135 RESID 62 (A): HA 4.435 4.435 4.933 -0.498 RESID 62 (A): H 9.027 9.027 8.676 0.351 RESID 63 (D): N 116.936 116.936 119.131 -2.195 RESID 63 (D): HA 4.895 4.895 4.947 -0.052 RESID 63 (D): H 8.080 8.080 7.994 0.086 RESID 64 (C): N 121.286 121.286 124.425 -3.139 RESID 64 (C): HA 5.403 5.403 4.634 0.769 RESID 64 (C): H 8.924 8.924 8.531 0.393 RESID 65 (P): HA 4.375 4.375 4.538 -0.163 RESID 66 (R): N 118.950 118.950 116.945 2.005 RESID 66 (R): HA 4.362 4.362 4.399 -0.037 RESID 66 (R): H 8.203 8.203 8.081 0.122 RESID 67 (Y): N 123.890 123.890 121.988 1.902 RESID 67 (Y): HA 4.459 4.459 4.694 -0.235 RESID 67 (Y): H 8.650 8.650 8.504 0.146 N HA C CA CB H RESID 3 (E): 0.534 -0.112 ----- ----- ----- 0.078 RESID 4 (C): 0.093 0.204 ----- ----- ----- 0.066 RESID 5 (D): -5.138 0.080 ----- ----- ----- -0.315 RESID 6 (C): 0.207 -0.002 ----- ----- ----- -0.403 RESID 7 (S): 2.937 -0.220 ----- ----- ----- 1.060 RESID 8 (S): -1.571 0.231 ----- ----- ----- 0.256 RESID 9 (P): ----- 0.067 ----- ----- ----- ----- RESID 10 (E): -2.287 -0.086 ----- ----- ----- 0.034 RESID 11 (N): 0.668 -0.136 ----- ----- ----- -0.241 RESID 12 (P): ----- 0.258 ----- ----- ----- ----- RESID 13 (C): 1.656 0.405 ----- ----- ----- 0.407 RESID 14 (C): -3.993 0.386 ----- ----- ----- -0.046 RESID 15 (D): -5.244 0.155 ----- ----- ----- -0.640 RESID 16 (A): 1.244 0.104 ----- ----- ----- 0.297 RESID 17 (A): -16.553 0.180 ----- ----- ----- 0.511 RESID 18 (T): -7.948 -0.025 ----- ----- ----- -0.238 RESID 19 (C): 1.669 0.435 ----- ----- ----- 0.883 RESID 20 (K): -0.353 0.307 ----- ----- ----- 0.536 RESID 21 (L): -4.069 0.062 ----- ----- ----- 0.349 RESID 22 (R): -4.197 0.095 ----- ----- ----- 0.137 RESID 23 (P): ----- -0.085 ----- ----- ----- ----- RESID 24 (G): 6.444 ----- ----- ----- ----- 0.438 RESID 25 (A): 0.916 0.007 ----- ----- ----- 0.536 RESID 26 (Q): -2.583 0.042 ----- ----- ----- 0.522 RESID 27 (C): -3.869 -0.035 ----- ----- ----- 0.838 RESID 28 (G): -7.148 ----- ----- ----- ----- 0.546 RESID 29 (E): -1.676 0.343 ----- ----- ----- -0.039 RESID 30 (G): -3.147 ----- ----- ----- ----- -0.032 RESID 31 (L): -1.806 0.250 ----- ----- ----- 0.282 RESID 32 (C): -0.669 0.476 ----- ----- ----- 0.352 RESID 33 (C): 0.021 -0.154 ----- ----- ----- -0.571 RESID 34 (E): 3.729 0.203 ----- ----- ----- 1.513 RESID 35 (Q): 2.157 0.049 ----- ----- ----- 0.483 RESID 36 (C): -10.193 0.624 ----- ----- ----- 0.039 RESID 37 (K): 3.286 0.303 ----- ----- ----- 0.908 RESID 38 (F): -1.534 0.285 ----- ----- ----- -0.256 RESID 39 (S): -1.416 -0.137 ----- ----- ----- 0.183 RESID 40 (R): 1.186 -0.102 ----- ----- ----- 0.058 RESID 41 (A): 2.533 -0.918 ----- ----- ----- 0.250 RESID 42 (G): 3.402 ----- ----- ----- ----- 0.290 RESID 43 (K): 1.239 -0.030 ----- ----- ----- 0.181 RESID 44 (I): -0.486 -0.021 ----- ----- ----- 0.772 RESID 45 (C): -1.185 0.873 ----- ----- ----- 0.759 RESID 46 (R): 3.023 -0.112 ----- ----- ----- -0.034 RESID 47 (I): 5.822 -0.203 ----- ----- ----- 0.040 RESID 48 (A): -0.531 -0.404 ----- ----- ----- 0.829 RESID 49 (R): -6.746 -0.223 ----- ----- ----- -0.551 RESID 50 (G): -5.033 ----- ----- ----- ----- -0.167 RESID 51 (D): 0.809 0.124 ----- ----- ----- 1.789 RESID 52 (W): -2.051 -0.175 ----- ----- ----- 0.946 RESID 53 (N): -4.669 -0.131 ----- ----- ----- -0.165 RESID 54 (D): -1.118 0.012 ----- ----- ----- -0.395 RESID 55 (D): 0.213 0.007 ----- ----- ----- 0.224 RESID 56 (R): -3.408 0.254 ----- ----- ----- -0.313 RESID 57 (C): -4.639 0.464 ----- ----- ----- 0.719 RESID 58 (T): 0.190 0.352 ----- ----- ----- 1.333 RESID 59 (G): 1.371 ----- ----- ----- ----- 0.341 RESID 60 (Q): -6.798 0.268 ----- ----- ----- -0.072 RESID 61 (S): -5.011 -0.457 ----- ----- ----- -0.781 RESID 62 (A): -0.135 -0.498 ----- ----- ----- 0.351 RESID 63 (D): -2.195 -0.052 ----- ----- ----- 0.086 RESID 64 (C): -3.139 0.769 ----- ----- ----- 0.393 RESID 65 (P): ----- -0.163 ----- ----- ----- ----- RESID 66 (R): 2.005 -0.037 ----- ----- ----- 0.122 RESID 67 (Y): 1.902 -0.235 ----- ----- ----- 0.146 DATA CS_STAT_INFO N RMS: 4.077 ppm Count: 62 Average Difference: 1.368 +/- 3.872 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 71 Average Difference: -0.109 +/- 0.329 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: 0.563 ppm Count: 62 Average Difference: -0.256 +/- 0.506 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.960 -1.275 RESID 2 (K): H 8.331 8.331 8.530 -0.199 RESID 3 (E): N 120.726 120.726 118.303 2.423 RESID 3 (E): HA 4.322 4.322 4.438 -0.116 RESID 3 (E): H 8.659 8.659 8.325 0.334 RESID 4 (C): N 119.143 119.143 119.230 -0.087 RESID 4 (C): HA 4.975 4.975 5.037 -0.062 RESID 4 (C): H 8.116 8.116 7.933 0.183 RESID 5 (D): N 119.126 119.126 122.468 -3.342 RESID 5 (D): HA 4.817 4.817 4.621 0.196 RESID 5 (D): H 8.776 8.776 8.109 0.667 RESID 6 (C): N 112.124 112.124 115.878 -3.754 RESID 6 (C): HA 4.931 4.931 4.536 0.395 RESID 6 (C): H 6.975 6.975 8.605 -1.630 RESID 7 (S): N 118.845 118.845 118.424 0.421 RESID 7 (S): HA 4.226 4.226 4.541 -0.315 RESID 7 (S): H 9.659 9.659 8.727 0.932 RESID 8 (S): N 115.212 115.212 118.799 -3.587 RESID 8 (S): HA 5.137 5.137 4.965 0.172 RESID 8 (S): H 7.862 7.862 7.703 0.159 RESID 9 (P): HA 4.559 4.559 4.455 0.104 RESID 10 (E): N 116.255 116.255 117.472 -1.217 RESID 10 (E): HA 4.294 4.294 4.214 0.080 RESID 10 (E): H 8.244 8.244 8.294 -0.050 RESID 11 (N): N 120.176 120.176 119.534 0.642 RESID 11 (N): HA 4.794 4.794 4.957 -0.163 RESID 11 (N): H 7.260 7.260 7.443 -0.183 RESID 12 (P): HA 4.704 4.704 4.508 0.196 RESID 13 (C): N 117.315 117.315 116.207 1.108 RESID 13 (C): HA 4.648 4.648 4.226 0.422 RESID 13 (C): H 8.931 8.931 8.191 0.740 RESID 14 (C): N 111.828 111.828 115.160 -3.332 RESID 14 (C): HA 5.056 5.056 4.965 0.091 RESID 14 (C): H 7.543 7.543 7.468 0.075 RESID 15 (D): N 120.797 120.797 121.724 -0.927 RESID 15 (D): HA 4.570 4.570 4.576 -0.006 RESID 15 (D): H 8.212 8.212 8.308 -0.096 RESID 16 (A): N 130.631 130.631 129.578 1.053 RESID 16 (A): HA 4.148 4.148 4.034 0.114 RESID 16 (A): H 8.996 8.996 8.686 0.310 RESID 17 (A): N 104.931 104.931 121.812 -16.881 RESID 17 (A): HA 4.361 4.361 4.112 0.249 RESID 17 (A): H 8.669 8.669 8.373 0.296 RESID 18 (T): N 104.831 104.831 109.790 -4.959 RESID 18 (T): HA 4.445 4.445 4.228 0.217 RESID 18 (T): H 7.743 7.743 8.073 -0.330 RESID 19 (C): N 118.516 118.516 115.081 3.435 RESID 19 (C): HA 4.642 4.642 4.180 0.462 RESID 19 (C): H 8.601 8.601 8.048 0.553 RESID 20 (K): N 117.755 117.755 120.948 -3.193 RESID 20 (K): HA 4.945 4.945 4.646 0.299 RESID 20 (K): H 7.964 7.964 7.474 0.490 RESID 21 (L): N 119.922 119.922 117.893 2.029 RESID 21 (L): HA 4.285 4.285 4.666 -0.381 RESID 21 (L): H 9.211 9.211 8.277 0.934 RESID 22 (R): N 121.994 121.994 126.112 -4.118 RESID 22 (R): HA 4.448 4.448 4.425 0.023 RESID 22 (R): H 8.490 8.490 8.007 0.483 RESID 23 (P): HA 4.389 4.389 4.462 -0.073 RESID 24 (G): N 113.118 113.118 107.179 5.939 RESID 24 (G): H 8.830 8.830 8.422 0.408 RESID 25 (A): N 122.763 122.763 123.287 -0.524 RESID 25 (A): HA 4.540 4.540 4.440 0.100 RESID 25 (A): H 7.942 7.942 7.882 0.060 RESID 26 (Q): N 117.396 117.396 118.673 -1.277 RESID 26 (Q): HA 4.113 4.113 4.079 0.034 RESID 26 (Q): H 8.827 8.827 8.514 0.313 RESID 27 (C): N 112.799 112.799 115.086 -2.287 RESID 27 (C): HA 4.555 4.555 4.660 -0.105 RESID 27 (C): H 7.805 7.805 7.913 -0.108 RESID 28 (G): N 104.351 104.351 109.116 -4.765 RESID 28 (G): H 9.163 9.163 8.723 0.440 RESID 29 (E): N 117.534 117.534 117.327 0.207 RESID 29 (E): HA 4.782 4.782 4.485 0.297 RESID 29 (E): H 7.844 7.844 7.635 0.209 RESID 30 (G): N 107.933 107.933 107.338 0.595 RESID 30 (G): H 8.391 8.391 7.995 0.396 RESID 31 (L): N 120.439 120.439 121.225 -0.786 RESID 31 (L): HA 4.354 4.354 4.225 0.129 RESID 31 (L): H 8.960 8.960 8.279 0.681 RESID 32 (C): N 114.457 114.457 118.975 -4.518 RESID 32 (C): HA 5.108 5.108 4.653 0.455 RESID 32 (C): H 8.467 8.467 7.883 0.584 RESID 33 (C): N 120.753 120.753 121.095 -0.342 RESID 33 (C): HA 5.291 5.291 5.490 -0.199 RESID 33 (C): H 7.365 7.365 7.954 -0.589 RESID 34 (E): N 128.062 128.062 124.738 3.324 RESID 34 (E): HA 4.682 4.682 4.432 0.250 RESID 34 (E): H 9.742 9.742 8.430 1.312 RESID 35 (Q): N 124.793 124.793 123.072 1.721 RESID 35 (Q): HA 3.999 3.999 3.944 0.055 RESID 35 (Q): H 9.453 9.453 9.079 0.374 RESID 36 (C): N 104.799 104.799 113.457 -8.658 RESID 36 (C): HA 4.801 4.801 4.106 0.695 RESID 36 (C): H 8.492 8.492 8.345 0.147 RESID 37 (K): N 120.580 120.580 118.405 2.175 RESID 37 (K): HA 4.703 4.703 4.459 0.244 RESID 37 (K): H 8.024 8.024 7.255 0.769 RESID 38 (F): N 119.267 119.267 120.426 -1.159 RESID 38 (F): HA 5.141 5.141 4.933 0.208 RESID 38 (F): H 8.276 8.276 8.376 -0.100 RESID 39 (S): N 120.055 120.055 120.818 -0.763 RESID 39 (S): HA 4.274 4.274 4.364 -0.090 RESID 39 (S): H 9.044 9.044 8.758 0.286 RESID 40 (R): N 121.118 121.118 120.027 1.091 RESID 40 (R): HA 4.101 4.101 4.470 -0.369 RESID 40 (R): H 8.573 8.573 8.357 0.216 RESID 41 (A): N 123.139 123.139 121.922 1.217 RESID 41 (A): HA 3.724 3.724 4.375 -0.651 RESID 41 (A): H 8.501 8.501 8.292 0.209 RESID 42 (G): N 109.789 109.789 108.089 1.700 RESID 42 (G): H 8.619 8.619 8.873 -0.254 RESID 43 (K): N 122.160 122.160 120.921 1.239 RESID 43 (K): HA 4.149 4.149 4.443 -0.294 RESID 43 (K): H 7.535 7.535 7.292 0.243 RESID 44 (I): N 128.214 128.214 129.655 -1.441 RESID 44 (I): HA 4.118 4.118 4.292 -0.174 RESID 44 (I): H 8.902 8.902 8.692 0.210 RESID 45 (C): N 123.076 123.076 124.174 -1.098 RESID 45 (C): HA 5.191 5.191 4.346 0.845 RESID 45 (C): H 9.417 9.417 8.433 0.984 RESID 46 (R): N 122.593 122.593 120.257 2.336 RESID 46 (R): HA 4.475 4.475 4.480 -0.005 RESID 46 (R): H 7.611 7.611 7.518 0.093 RESID 47 (I): N 126.701 126.701 122.928 3.773 RESID 47 (I): HA 4.288 4.288 4.079 0.209 RESID 47 (I): H 8.517 8.517 8.409 0.108 RESID 48 (A): N 130.503 130.503 130.927 -0.424 RESID 48 (A): HA 4.323 4.323 4.538 -0.215 RESID 48 (A): H 9.374 9.374 8.253 1.121 RESID 49 (R): N 118.315 118.315 124.171 -5.856 RESID 49 (R): HA 4.398 4.398 4.639 -0.241 RESID 49 (R): H 8.331 8.331 8.847 -0.516 RESID 50 (G): N 109.557 109.557 113.319 -3.762 RESID 50 (G): H 8.426 8.426 8.439 -0.013 RESID 51 (D): N 120.231 120.231 119.063 1.168 RESID 51 (D): HA 4.659 4.659 4.460 0.199 RESID 51 (D): H 8.610 8.610 6.798 1.812 RESID 52 (W): N 118.920 118.920 118.369 0.551 RESID 52 (W): HA 4.796 4.796 4.917 -0.121 RESID 52 (W): H 7.862 7.862 6.798 1.064 RESID 53 (N): N 116.604 116.604 119.896 -3.292 RESID 53 (N): HA 4.800 4.800 4.732 0.068 RESID 53 (N): H 8.325 8.325 8.514 -0.189 RESID 54 (D): N 119.405 119.405 118.634 0.771 RESID 54 (D): HA 4.704 4.704 4.574 0.130 RESID 54 (D): H 8.186 8.186 8.317 -0.131 RESID 55 (D): N 120.911 120.911 120.792 0.119 RESID 55 (D): HA 5.051 5.051 4.503 0.548 RESID 55 (D): H 8.640 8.640 8.134 0.506 RESID 56 (R): N 119.204 119.204 123.089 -3.885 RESID 56 (R): HA 5.341 5.341 4.925 0.416 RESID 56 (R): H 8.234 8.234 8.177 0.057 RESID 57 (C): N 119.250 119.250 124.210 -4.960 RESID 57 (C): HA 4.884 4.884 4.388 0.496 RESID 57 (C): H 9.344 9.344 8.891 0.453 RESID 58 (T): N 112.882 112.882 111.417 1.465 RESID 58 (T): HA 4.442 4.442 4.186 0.256 RESID 58 (T): H 10.180 10.180 8.500 1.680 RESID 59 (G): N 111.190 111.190 109.229 1.961 RESID 59 (G): H 8.546 8.546 8.184 0.362 RESID 60 (Q): N 114.377 114.377 118.490 -4.113 RESID 60 (Q): HA 4.298 4.298 4.228 0.070 RESID 60 (Q): H 7.986 7.986 7.667 0.319 RESID 61 (S): N 110.403 110.403 115.601 -5.198 RESID 61 (S): HA 3.880 3.880 4.061 -0.181 RESID 61 (S): H 6.630 6.630 7.329 -0.699 RESID 62 (A): N 125.118 125.118 126.013 -0.895 RESID 62 (A): HA 4.435 4.435 4.679 -0.244 RESID 62 (A): H 9.027 9.027 8.437 0.590 RESID 63 (D): N 116.936 116.936 119.745 -2.809 RESID 63 (D): HA 4.895 4.895 4.748 0.147 RESID 63 (D): H 8.080 8.080 8.097 -0.017 RESID 64 (C): N 121.286 121.286 126.011 -4.725 RESID 64 (C): HA 5.403 5.403 4.528 0.875 RESID 64 (C): H 8.924 8.924 8.424 0.500 RESID 65 (P): HA 4.375 4.375 4.539 -0.164 RESID 66 (R): N 118.950 118.950 116.934 2.016 RESID 66 (R): HA 4.362 4.362 4.556 -0.194 RESID 66 (R): H 8.203 8.203 8.022 0.181 RESID 67 (Y): N 123.890 123.890 116.463 7.427 RESID 67 (Y): HA 4.459 4.459 4.618 -0.159 RESID 67 (Y): H 8.650 8.650 8.359 0.291 N HA C CA CB H RESID 3 (E): 2.423 -0.116 ----- ----- ----- 0.334 RESID 4 (C): -0.087 -0.062 ----- ----- ----- 0.183 RESID 5 (D): -3.342 0.196 ----- ----- ----- 0.667 RESID 6 (C): -3.754 0.395 ----- ----- ----- -1.630 RESID 7 (S): 0.421 -0.315 ----- ----- ----- 0.932 RESID 8 (S): -3.587 0.172 ----- ----- ----- 0.159 RESID 9 (P): ----- 0.104 ----- ----- ----- ----- RESID 10 (E): -1.217 0.080 ----- ----- ----- -0.050 RESID 11 (N): 0.642 -0.163 ----- ----- ----- -0.183 RESID 12 (P): ----- 0.196 ----- ----- ----- ----- RESID 13 (C): 1.108 0.422 ----- ----- ----- 0.740 RESID 14 (C): -3.332 0.091 ----- ----- ----- 0.075 RESID 15 (D): -0.927 -0.006 ----- ----- ----- -0.096 RESID 16 (A): 1.053 0.114 ----- ----- ----- 0.310 RESID 17 (A): -16.881 0.249 ----- ----- ----- 0.296 RESID 18 (T): -4.959 0.217 ----- ----- ----- -0.330 RESID 19 (C): 3.435 0.462 ----- ----- ----- 0.553 RESID 20 (K): -3.193 0.299 ----- ----- ----- 0.490 RESID 21 (L): 2.029 -0.381 ----- ----- ----- 0.934 RESID 22 (R): -4.118 0.023 ----- ----- ----- 0.483 RESID 23 (P): ----- -0.073 ----- ----- ----- ----- RESID 24 (G): 5.939 ----- ----- ----- ----- 0.408 RESID 25 (A): -0.524 0.100 ----- ----- ----- 0.060 RESID 26 (Q): -1.277 0.034 ----- ----- ----- 0.313 RESID 27 (C): -2.287 -0.105 ----- ----- ----- -0.108 RESID 28 (G): -4.765 ----- ----- ----- ----- 0.440 RESID 29 (E): 0.207 0.297 ----- ----- ----- 0.209 RESID 30 (G): 0.595 ----- ----- ----- ----- 0.396 RESID 31 (L): -0.786 0.129 ----- ----- ----- 0.681 RESID 32 (C): -4.518 0.455 ----- ----- ----- 0.584 RESID 33 (C): -0.342 -0.199 ----- ----- ----- -0.589 RESID 34 (E): 3.324 0.250 ----- ----- ----- 1.312 RESID 35 (Q): 1.721 0.055 ----- ----- ----- 0.374 RESID 36 (C): -8.658 0.695 ----- ----- ----- 0.147 RESID 37 (K): 2.175 0.244 ----- ----- ----- 0.769 RESID 38 (F): -1.159 0.208 ----- ----- ----- -0.100 RESID 39 (S): -0.763 -0.090 ----- ----- ----- 0.286 RESID 40 (R): 1.091 -0.369 ----- ----- ----- 0.216 RESID 41 (A): 1.217 -0.651 ----- ----- ----- 0.209 RESID 42 (G): 1.700 ----- ----- ----- ----- -0.254 RESID 43 (K): 1.239 -0.294 ----- ----- ----- 0.243 RESID 44 (I): -1.441 -0.174 ----- ----- ----- 0.210 RESID 45 (C): -1.098 0.845 ----- ----- ----- 0.984 RESID 46 (R): 2.336 -0.005 ----- ----- ----- 0.093 RESID 47 (I): 3.773 0.209 ----- ----- ----- 0.108 RESID 48 (A): -0.424 -0.215 ----- ----- ----- 1.121 RESID 49 (R): -5.856 -0.241 ----- ----- ----- -0.516 RESID 50 (G): -3.762 ----- ----- ----- ----- -0.013 RESID 51 (D): 1.168 0.199 ----- ----- ----- 1.812 RESID 52 (W): 0.551 -0.121 ----- ----- ----- 1.064 RESID 53 (N): -3.292 0.068 ----- ----- ----- -0.189 RESID 54 (D): 0.771 0.130 ----- ----- ----- -0.131 RESID 55 (D): 0.119 0.548 ----- ----- ----- 0.506 RESID 56 (R): -3.885 0.416 ----- ----- ----- 0.057 RESID 57 (C): -4.960 0.496 ----- ----- ----- 0.453 RESID 58 (T): 1.465 0.256 ----- ----- ----- 1.680 RESID 59 (G): 1.961 ----- ----- ----- ----- 0.362 RESID 60 (Q): -4.113 0.070 ----- ----- ----- 0.319 RESID 61 (S): -5.198 -0.181 ----- ----- ----- -0.699 RESID 62 (A): -0.895 -0.244 ----- ----- ----- 0.590 RESID 63 (D): -2.809 0.147 ----- ----- ----- -0.017 RESID 64 (C): -4.725 0.875 ----- ----- ----- 0.500 RESID 65 (P): ----- -0.164 ----- ----- ----- ----- RESID 66 (R): 2.016 -0.194 ----- ----- ----- 0.181 RESID 67 (Y): 7.427 -0.159 ----- ----- ----- 0.291 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 62 Average Difference: 1.005 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 71 Average Difference: -0.133 +/- 0.330 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: 0.610 ppm Count: 62 Average Difference: -0.291 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 123.943 -3.258 RESID 2 (K): H 8.331 8.331 8.524 -0.193 RESID 3 (E): N 120.726 120.726 120.560 0.166 RESID 3 (E): HA 4.322 4.322 4.523 -0.201 RESID 3 (E): H 8.659 8.659 8.587 0.072 RESID 4 (C): N 119.143 119.143 119.232 -0.089 RESID 4 (C): HA 4.975 4.975 4.873 0.102 RESID 4 (C): H 8.116 8.116 8.109 0.007 RESID 5 (D): N 119.126 119.126 126.204 -7.078 RESID 5 (D): HA 4.817 4.817 4.743 0.074 RESID 5 (D): H 8.776 8.776 9.198 -0.422 RESID 6 (C): N 112.124 112.124 115.883 -3.759 RESID 6 (C): HA 4.931 4.931 4.797 0.134 RESID 6 (C): H 6.975 6.975 7.424 -0.449 RESID 7 (S): N 118.845 118.845 116.635 2.210 RESID 7 (S): HA 4.226 4.226 4.458 -0.232 RESID 7 (S): H 9.659 9.659 8.574 1.085 RESID 8 (S): N 115.212 115.212 118.372 -3.160 RESID 8 (S): HA 5.137 5.137 4.806 0.331 RESID 8 (S): H 7.862 7.862 7.838 0.024 RESID 9 (P): HA 4.559 4.559 4.539 0.020 RESID 10 (E): N 116.255 116.255 117.045 -0.790 RESID 10 (E): HA 4.294 4.294 4.406 -0.112 RESID 10 (E): H 8.244 8.244 8.105 0.139 RESID 11 (N): N 120.176 120.176 120.228 -0.052 RESID 11 (N): HA 4.794 4.794 4.838 -0.044 RESID 11 (N): H 7.260 7.260 7.494 -0.234 RESID 12 (P): HA 4.704 4.704 4.496 0.208 RESID 13 (C): N 117.315 117.315 116.045 1.270 RESID 13 (C): HA 4.648 4.648 4.586 0.062 RESID 13 (C): H 8.931 8.931 8.716 0.215 RESID 14 (C): N 111.828 111.828 118.719 -6.891 RESID 14 (C): HA 5.056 5.056 4.662 0.394 RESID 14 (C): H 7.543 7.543 7.339 0.204 RESID 15 (D): N 120.797 120.797 124.771 -3.974 RESID 15 (D): HA 4.570 4.570 4.520 0.050 RESID 15 (D): H 8.212 8.212 8.760 -0.548 RESID 16 (A): N 130.631 130.631 129.528 1.103 RESID 16 (A): HA 4.148 4.148 4.086 0.062 RESID 16 (A): H 8.996 8.996 8.569 0.427 RESID 17 (A): N 104.931 104.931 122.739 -17.808 RESID 17 (A): HA 4.361 4.361 3.993 0.368 RESID 17 (A): H 8.669 8.669 8.433 0.236 RESID 18 (T): N 104.831 104.831 109.426 -4.595 RESID 18 (T): HA 4.445 4.445 4.192 0.253 RESID 18 (T): H 7.743 7.743 7.788 -0.045 RESID 19 (C): N 118.516 118.516 120.033 -1.517 RESID 19 (C): HA 4.642 4.642 4.161 0.481 RESID 19 (C): H 8.601 8.601 8.003 0.598 RESID 20 (K): N 117.755 117.755 117.246 0.509 RESID 20 (K): HA 4.945 4.945 4.702 0.243 RESID 20 (K): H 7.964 7.964 7.603 0.361 RESID 21 (L): N 119.922 119.922 120.999 -1.077 RESID 21 (L): HA 4.285 4.285 4.401 -0.116 RESID 21 (L): H 9.211 9.211 8.673 0.538 RESID 22 (R): N 121.994 121.994 126.232 -4.238 RESID 22 (R): HA 4.448 4.448 4.309 0.139 RESID 22 (R): H 8.490 8.490 7.890 0.600 RESID 23 (P): HA 4.389 4.389 4.492 -0.103 RESID 24 (G): N 113.118 113.118 106.294 6.824 RESID 24 (G): H 8.830 8.830 8.238 0.592 RESID 25 (A): N 122.763 122.763 121.737 1.026 RESID 25 (A): HA 4.540 4.540 4.283 0.257 RESID 25 (A): H 7.942 7.942 7.227 0.715 RESID 26 (Q): N 117.396 117.396 120.723 -3.327 RESID 26 (Q): HA 4.113 4.113 4.144 -0.031 RESID 26 (Q): H 8.827 8.827 8.574 0.253 RESID 27 (C): N 112.799 112.799 116.574 -3.775 RESID 27 (C): HA 4.555 4.555 4.871 -0.316 RESID 27 (C): H 7.805 7.805 7.166 0.639 RESID 28 (G): N 104.351 104.351 109.126 -4.775 RESID 28 (G): H 9.163 9.163 8.635 0.528 RESID 29 (E): N 117.534 117.534 117.189 0.345 RESID 29 (E): HA 4.782 4.782 4.390 0.392 RESID 29 (E): H 7.844 7.844 7.533 0.311 RESID 30 (G): N 107.933 107.933 107.484 0.449 RESID 30 (G): H 8.391 8.391 7.929 0.462 RESID 31 (L): N 120.439 120.439 121.149 -0.710 RESID 31 (L): HA 4.354 4.354 4.396 -0.042 RESID 31 (L): H 8.960 8.960 8.160 0.800 RESID 32 (C): N 114.457 114.457 119.296 -4.839 RESID 32 (C): HA 5.108 5.108 4.620 0.488 RESID 32 (C): H 8.467 8.467 7.891 0.576 RESID 33 (C): N 120.753 120.753 120.850 -0.097 RESID 33 (C): HA 5.291 5.291 5.403 -0.112 RESID 33 (C): H 7.365 7.365 7.772 -0.407 RESID 34 (E): N 128.062 128.062 126.554 1.508 RESID 34 (E): HA 4.682 4.682 4.265 0.417 RESID 34 (E): H 9.742 9.742 8.142 1.600 RESID 35 (Q): N 124.793 124.793 123.760 1.033 RESID 35 (Q): HA 3.999 3.999 4.065 -0.066 RESID 35 (Q): H 9.453 9.453 8.731 0.722 RESID 36 (C): N 104.799 104.799 114.826 -10.027 RESID 36 (C): HA 4.801 4.801 4.126 0.675 RESID 36 (C): H 8.492 8.492 8.227 0.265 RESID 37 (K): N 120.580 120.580 116.994 3.586 RESID 37 (K): HA 4.703 4.703 4.391 0.312 RESID 37 (K): H 8.024 8.024 7.521 0.503 RESID 38 (F): N 119.267 119.267 119.902 -0.635 RESID 38 (F): HA 5.141 5.141 4.672 0.469 RESID 38 (F): H 8.276 8.276 8.655 -0.379 RESID 39 (S): N 120.055 120.055 121.469 -1.414 RESID 39 (S): HA 4.274 4.274 4.355 -0.081 RESID 39 (S): H 9.044 9.044 8.854 0.190 RESID 40 (R): N 121.118 121.118 119.250 1.868 RESID 40 (R): HA 4.101 4.101 4.418 -0.317 RESID 40 (R): H 8.573 8.573 8.314 0.259 RESID 41 (A): N 123.139 123.139 121.845 1.294 RESID 41 (A): HA 3.724 3.724 4.399 -0.675 RESID 41 (A): H 8.501 8.501 8.299 0.202 RESID 42 (G): N 109.789 109.789 108.324 1.465 RESID 42 (G): H 8.619 8.619 8.839 -0.220 RESID 43 (K): N 122.160 122.160 120.839 1.321 RESID 43 (K): HA 4.149 4.149 4.623 -0.474 RESID 43 (K): H 7.535 7.535 7.316 0.219 RESID 44 (I): N 128.214 128.214 128.646 -0.432 RESID 44 (I): HA 4.118 4.118 4.263 -0.145 RESID 44 (I): H 8.902 8.902 8.762 0.140 RESID 45 (C): N 123.076 123.076 124.530 -1.454 RESID 45 (C): HA 5.191 5.191 4.564 0.627 RESID 45 (C): H 9.417 9.417 8.673 0.744 RESID 46 (R): N 122.593 122.593 117.980 4.613 RESID 46 (R): HA 4.475 4.475 4.531 -0.056 RESID 46 (R): H 7.611 7.611 7.392 0.219 RESID 47 (I): N 126.701 126.701 119.194 7.507 RESID 47 (I): HA 4.288 4.288 4.492 -0.204 RESID 47 (I): H 8.517 8.517 8.406 0.111 RESID 48 (A): N 130.503 130.503 130.730 -0.227 RESID 48 (A): HA 4.323 4.323 4.627 -0.304 RESID 48 (A): H 9.374 9.374 8.348 1.026 RESID 49 (R): N 118.315 118.315 124.938 -6.623 RESID 49 (R): HA 4.398 4.398 4.612 -0.214 RESID 49 (R): H 8.331 8.331 8.873 -0.542 RESID 50 (G): N 109.557 109.557 113.247 -3.690 RESID 50 (G): H 8.426 8.426 8.491 -0.065 RESID 51 (D): N 120.231 120.231 119.832 0.399 RESID 51 (D): HA 4.659 4.659 4.637 0.022 RESID 51 (D): H 8.610 8.610 6.907 1.703 RESID 52 (W): N 118.920 118.920 119.545 -0.625 RESID 52 (W): HA 4.796 4.796 5.006 -0.210 RESID 52 (W): H 7.862 7.862 6.898 0.964 RESID 53 (N): N 116.604 116.604 119.777 -3.173 RESID 53 (N): HA 4.800 4.800 4.864 -0.064 RESID 53 (N): H 8.325 8.325 8.490 -0.165 RESID 54 (D): N 119.405 119.405 119.202 0.203 RESID 54 (D): HA 4.704 4.704 4.683 0.021 RESID 54 (D): H 8.186 8.186 8.480 -0.294 RESID 55 (D): N 120.911 120.911 121.234 -0.323 RESID 55 (D): HA 5.051 5.051 4.972 0.079 RESID 55 (D): H 8.640 8.640 8.326 0.314 RESID 56 (R): N 119.204 119.204 122.900 -3.696 RESID 56 (R): HA 5.341 5.341 5.116 0.225 RESID 56 (R): H 8.234 8.234 8.583 -0.349 RESID 57 (C): N 119.250 119.250 122.836 -3.586 RESID 57 (C): HA 4.884 4.884 4.369 0.515 RESID 57 (C): H 9.344 9.344 8.900 0.444 RESID 58 (T): N 112.882 112.882 113.987 -1.105 RESID 58 (T): HA 4.442 4.442 4.216 0.226 RESID 58 (T): H 10.180 10.180 8.604 1.576 RESID 59 (G): N 111.190 111.190 109.225 1.965 RESID 59 (G): H 8.546 8.546 8.012 0.534 RESID 60 (Q): N 114.377 114.377 117.249 -2.872 RESID 60 (Q): HA 4.298 4.298 3.750 0.548 RESID 60 (Q): H 7.986 7.986 8.145 -0.159 RESID 61 (S): N 110.403 110.403 115.674 -5.271 RESID 61 (S): HA 3.880 3.880 4.710 -0.830 RESID 61 (S): H 6.630 6.630 7.724 -1.094 RESID 62 (A): N 125.118 125.118 125.475 -0.357 RESID 62 (A): HA 4.435 4.435 4.524 -0.089 RESID 62 (A): H 9.027 9.027 8.752 0.275 RESID 63 (D): N 116.936 116.936 118.402 -1.466 RESID 63 (D): HA 4.895 4.895 4.665 0.230 RESID 63 (D): H 8.080 8.080 8.091 -0.011 RESID 64 (C): N 121.286 121.286 125.088 -3.802 RESID 64 (C): HA 5.403 5.403 4.346 1.057 RESID 64 (C): H 8.924 8.924 8.165 0.759 RESID 65 (P): HA 4.375 4.375 4.479 -0.104 RESID 66 (R): N 118.950 118.950 116.461 2.489 RESID 66 (R): HA 4.362 4.362 4.215 0.147 RESID 66 (R): H 8.203 8.203 8.079 0.124 RESID 67 (Y): N 123.890 123.890 118.678 5.212 RESID 67 (Y): HA 4.459 4.459 4.644 -0.185 RESID 67 (Y): H 8.650 8.650 8.304 0.346 N HA C CA CB H RESID 3 (E): 0.166 -0.201 ----- ----- ----- 0.072 RESID 4 (C): -0.089 0.102 ----- ----- ----- 0.007 RESID 5 (D): -7.078 0.074 ----- ----- ----- -0.422 RESID 6 (C): -3.759 0.134 ----- ----- ----- -0.449 RESID 7 (S): 2.210 -0.232 ----- ----- ----- 1.085 RESID 8 (S): -3.160 0.331 ----- ----- ----- 0.024 RESID 9 (P): ----- 0.020 ----- ----- ----- ----- RESID 10 (E): -0.790 -0.112 ----- ----- ----- 0.139 RESID 11 (N): -0.052 -0.044 ----- ----- ----- -0.234 RESID 12 (P): ----- 0.208 ----- ----- ----- ----- RESID 13 (C): 1.270 0.062 ----- ----- ----- 0.215 RESID 14 (C): -6.891 0.394 ----- ----- ----- 0.204 RESID 15 (D): -3.974 0.050 ----- ----- ----- -0.548 RESID 16 (A): 1.103 0.062 ----- ----- ----- 0.427 RESID 17 (A): -17.808 0.368 ----- ----- ----- 0.236 RESID 18 (T): -4.595 0.253 ----- ----- ----- -0.045 RESID 19 (C): -1.517 0.481 ----- ----- ----- 0.598 RESID 20 (K): 0.509 0.243 ----- ----- ----- 0.361 RESID 21 (L): -1.077 -0.116 ----- ----- ----- 0.538 RESID 22 (R): -4.238 0.139 ----- ----- ----- 0.600 RESID 23 (P): ----- -0.103 ----- ----- ----- ----- RESID 24 (G): 6.824 ----- ----- ----- ----- 0.592 RESID 25 (A): 1.026 0.257 ----- ----- ----- 0.715 RESID 26 (Q): -3.327 -0.031 ----- ----- ----- 0.253 RESID 27 (C): -3.775 -0.316 ----- ----- ----- 0.639 RESID 28 (G): -4.775 ----- ----- ----- ----- 0.528 RESID 29 (E): 0.345 0.392 ----- ----- ----- 0.311 RESID 30 (G): 0.449 ----- ----- ----- ----- 0.462 RESID 31 (L): -0.710 -0.042 ----- ----- ----- 0.800 RESID 32 (C): -4.839 0.488 ----- ----- ----- 0.576 RESID 33 (C): -0.097 -0.112 ----- ----- ----- -0.407 RESID 34 (E): 1.508 0.417 ----- ----- ----- 1.600 RESID 35 (Q): 1.033 -0.066 ----- ----- ----- 0.722 RESID 36 (C): -10.027 0.675 ----- ----- ----- 0.265 RESID 37 (K): 3.586 0.312 ----- ----- ----- 0.503 RESID 38 (F): -0.635 0.469 ----- ----- ----- -0.379 RESID 39 (S): -1.414 -0.081 ----- ----- ----- 0.190 RESID 40 (R): 1.868 -0.317 ----- ----- ----- 0.259 RESID 41 (A): 1.294 -0.675 ----- ----- ----- 0.202 RESID 42 (G): 1.465 ----- ----- ----- ----- -0.220 RESID 43 (K): 1.321 -0.474 ----- ----- ----- 0.219 RESID 44 (I): -0.432 -0.145 ----- ----- ----- 0.140 RESID 45 (C): -1.454 0.627 ----- ----- ----- 0.744 RESID 46 (R): 4.613 -0.056 ----- ----- ----- 0.219 RESID 47 (I): 7.507 -0.204 ----- ----- ----- 0.111 RESID 48 (A): -0.227 -0.304 ----- ----- ----- 1.026 RESID 49 (R): -6.623 -0.214 ----- ----- ----- -0.542 RESID 50 (G): -3.690 ----- ----- ----- ----- -0.065 RESID 51 (D): 0.399 0.022 ----- ----- ----- 1.703 RESID 52 (W): -0.625 -0.210 ----- ----- ----- 0.964 RESID 53 (N): -3.173 -0.064 ----- ----- ----- -0.165 RESID 54 (D): 0.203 0.021 ----- ----- ----- -0.294 RESID 55 (D): -0.323 0.079 ----- ----- ----- 0.314 RESID 56 (R): -3.696 0.225 ----- ----- ----- -0.349 RESID 57 (C): -3.586 0.515 ----- ----- ----- 0.444 RESID 58 (T): -1.105 0.226 ----- ----- ----- 1.576 RESID 59 (G): 1.965 ----- ----- ----- ----- 0.534 RESID 60 (Q): -2.872 0.548 ----- ----- ----- -0.159 RESID 61 (S): -5.271 -0.830 ----- ----- ----- -1.094 RESID 62 (A): -0.357 -0.089 ----- ----- ----- 0.275 RESID 63 (D): -1.466 0.230 ----- ----- ----- -0.011 RESID 64 (C): -3.802 1.057 ----- ----- ----- 0.759 RESID 65 (P): ----- -0.104 ----- ----- ----- ----- RESID 66 (R): 2.489 0.147 ----- ----- ----- 0.124 RESID 67 (Y): 5.212 -0.185 ----- ----- ----- 0.346 DATA CS_STAT_INFO N RMS: 4.077 ppm Count: 62 Average Difference: 1.262 +/- 3.909 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 71 Average Difference: -0.119 +/- 0.356 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: 0.588 ppm Count: 62 Average Difference: -0.275 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.554 -1.869 RESID 2 (K): H 8.331 8.331 8.241 0.090 RESID 3 (E): N 120.726 120.726 116.315 4.411 RESID 3 (E): HA 4.322 4.322 4.500 -0.178 RESID 3 (E): H 8.659 8.659 8.535 0.124 RESID 4 (C): N 119.143 119.143 120.339 -1.196 RESID 4 (C): HA 4.975 4.975 4.757 0.218 RESID 4 (C): H 8.116 8.116 8.360 -0.244 RESID 5 (D): N 119.126 119.126 123.598 -4.472 RESID 5 (D): HA 4.817 4.817 4.627 0.190 RESID 5 (D): H 8.776 8.776 8.893 -0.117 RESID 6 (C): N 112.124 112.124 113.949 -1.825 RESID 6 (C): HA 4.931 4.931 4.814 0.117 RESID 6 (C): H 6.975 6.975 7.588 -0.613 RESID 7 (S): N 118.845 118.845 117.310 1.535 RESID 7 (S): HA 4.226 4.226 4.520 -0.294 RESID 7 (S): H 9.659 9.659 8.886 0.773 RESID 8 (S): N 115.212 115.212 117.741 -2.529 RESID 8 (S): HA 5.137 5.137 4.864 0.273 RESID 8 (S): H 7.862 7.862 7.759 0.103 RESID 9 (P): HA 4.559 4.559 4.474 0.085 RESID 10 (E): N 116.255 116.255 117.084 -0.829 RESID 10 (E): HA 4.294 4.294 4.305 -0.011 RESID 10 (E): H 8.244 8.244 8.246 -0.002 RESID 11 (N): N 120.176 120.176 119.809 0.367 RESID 11 (N): HA 4.794 4.794 4.776 0.018 RESID 11 (N): H 7.260 7.260 7.459 -0.199 RESID 12 (P): HA 4.704 4.704 4.442 0.262 RESID 13 (C): N 117.315 117.315 117.036 0.279 RESID 13 (C): HA 4.648 4.648 4.291 0.357 RESID 13 (C): H 8.931 8.931 8.218 0.713 RESID 14 (C): N 111.828 111.828 116.048 -4.220 RESID 14 (C): HA 5.056 5.056 4.845 0.211 RESID 14 (C): H 7.543 7.543 7.309 0.234 RESID 15 (D): N 120.797 120.797 123.765 -2.968 RESID 15 (D): HA 4.570 4.570 4.553 0.017 RESID 15 (D): H 8.212 8.212 8.833 -0.621 RESID 16 (A): N 130.631 130.631 129.695 0.936 RESID 16 (A): HA 4.148 4.148 4.049 0.099 RESID 16 (A): H 8.996 8.996 8.582 0.414 RESID 17 (A): N 104.931 104.931 121.787 -16.856 RESID 17 (A): HA 4.361 4.361 4.120 0.241 RESID 17 (A): H 8.669 8.669 8.100 0.569 RESID 18 (T): N 104.831 104.831 109.265 -4.434 RESID 18 (T): HA 4.445 4.445 4.597 -0.152 RESID 18 (T): H 7.743 7.743 7.882 -0.139 RESID 19 (C): N 118.516 118.516 115.540 2.976 RESID 19 (C): HA 4.642 4.642 4.180 0.462 RESID 19 (C): H 8.601 8.601 7.616 0.985 RESID 20 (K): N 117.755 117.755 117.789 -0.034 RESID 20 (K): HA 4.945 4.945 4.658 0.287 RESID 20 (K): H 7.964 7.964 7.271 0.693 RESID 21 (L): N 119.922 119.922 122.406 -2.484 RESID 21 (L): HA 4.285 4.285 4.430 -0.145 RESID 21 (L): H 9.211 9.211 8.728 0.483 RESID 22 (R): N 121.994 121.994 126.122 -4.128 RESID 22 (R): HA 4.448 4.448 4.389 0.059 RESID 22 (R): H 8.490 8.490 8.074 0.416 RESID 23 (P): HA 4.389 4.389 4.540 -0.151 RESID 24 (G): N 113.118 113.118 106.254 6.864 RESID 24 (G): H 8.830 8.830 8.240 0.590 RESID 25 (A): N 122.763 122.763 121.285 1.478 RESID 25 (A): HA 4.540 4.540 4.119 0.421 RESID 25 (A): H 7.942 7.942 7.503 0.439 RESID 26 (Q): N 117.396 117.396 120.937 -3.541 RESID 26 (Q): HA 4.113 4.113 3.909 0.204 RESID 26 (Q): H 8.827 8.827 8.476 0.351 RESID 27 (C): N 112.799 112.799 115.810 -3.011 RESID 27 (C): HA 4.555 4.555 4.863 -0.308 RESID 27 (C): H 7.805 7.805 7.754 0.051 RESID 28 (G): N 104.351 104.351 109.196 -4.845 RESID 28 (G): H 9.163 9.163 8.934 0.229 RESID 29 (E): N 117.534 117.534 118.335 -0.801 RESID 29 (E): HA 4.782 4.782 4.557 0.225 RESID 29 (E): H 7.844 7.844 7.623 0.221 RESID 30 (G): N 107.933 107.933 108.031 -0.098 RESID 30 (G): H 8.391 8.391 8.066 0.325 RESID 31 (L): N 120.439 120.439 121.112 -0.673 RESID 31 (L): HA 4.354 4.354 4.238 0.116 RESID 31 (L): H 8.960 8.960 8.366 0.594 RESID 32 (C): N 114.457 114.457 119.329 -4.872 RESID 32 (C): HA 5.108 5.108 4.577 0.531 RESID 32 (C): H 8.467 8.467 8.026 0.441 RESID 33 (C): N 120.753 120.753 120.465 0.288 RESID 33 (C): HA 5.291 5.291 5.360 -0.069 RESID 33 (C): H 7.365 7.365 7.689 -0.324 RESID 34 (E): N 128.062 128.062 123.414 4.648 RESID 34 (E): HA 4.682 4.682 4.507 0.175 RESID 34 (E): H 9.742 9.742 8.328 1.414 RESID 35 (Q): N 124.793 124.793 124.041 0.752 RESID 35 (Q): HA 3.999 3.999 3.975 0.024 RESID 35 (Q): H 9.453 9.453 9.262 0.191 RESID 36 (C): N 104.799 104.799 113.100 -8.301 RESID 36 (C): HA 4.801 4.801 4.167 0.634 RESID 36 (C): H 8.492 8.492 8.282 0.210 RESID 37 (K): N 120.580 120.580 117.933 2.647 RESID 37 (K): HA 4.703 4.703 4.476 0.227 RESID 37 (K): H 8.024 8.024 7.604 0.420 RESID 38 (F): N 119.267 119.267 120.079 -0.812 RESID 38 (F): HA 5.141 5.141 5.270 -0.129 RESID 38 (F): H 8.276 8.276 8.304 -0.028 RESID 39 (S): N 120.055 120.055 119.876 0.179 RESID 39 (S): HA 4.274 4.274 4.357 -0.083 RESID 39 (S): H 9.044 9.044 8.254 0.790 RESID 40 (R): N 121.118 121.118 118.840 2.278 RESID 40 (R): HA 4.101 4.101 4.384 -0.283 RESID 40 (R): H 8.573 8.573 8.307 0.266 RESID 41 (A): N 123.139 123.139 121.542 1.597 RESID 41 (A): HA 3.724 3.724 4.568 -0.844 RESID 41 (A): H 8.501 8.501 8.050 0.451 RESID 42 (G): N 109.789 109.789 108.594 1.195 RESID 42 (G): H 8.619 8.619 8.994 -0.375 RESID 43 (K): N 122.160 122.160 120.306 1.854 RESID 43 (K): HA 4.149 4.149 4.622 -0.473 RESID 43 (K): H 7.535 7.535 7.323 0.212 RESID 44 (I): N 128.214 128.214 128.326 -0.112 RESID 44 (I): HA 4.118 4.118 4.429 -0.311 RESID 44 (I): H 8.902 8.902 8.778 0.124 RESID 45 (C): N 123.076 123.076 123.518 -0.442 RESID 45 (C): HA 5.191 5.191 4.595 0.596 RESID 45 (C): H 9.417 9.417 8.566 0.851 RESID 46 (R): N 122.593 122.593 118.797 3.796 RESID 46 (R): HA 4.475 4.475 4.617 -0.142 RESID 46 (R): H 7.611 7.611 7.481 0.130 RESID 47 (I): N 126.701 126.701 120.397 6.304 RESID 47 (I): HA 4.288 4.288 4.316 -0.028 RESID 47 (I): H 8.517 8.517 8.393 0.124 RESID 48 (A): N 130.503 130.503 129.611 0.892 RESID 48 (A): HA 4.323 4.323 4.549 -0.226 RESID 48 (A): H 9.374 9.374 8.414 0.960 RESID 49 (R): N 118.315 118.315 126.164 -7.849 RESID 49 (R): HA 4.398 4.398 4.293 0.105 RESID 49 (R): H 8.331 8.331 9.229 -0.898 RESID 50 (G): N 109.557 109.557 112.344 -2.787 RESID 50 (G): H 8.426 8.426 8.550 -0.124 RESID 51 (D): N 120.231 120.231 119.837 0.394 RESID 51 (D): HA 4.659 4.659 4.486 0.173 RESID 51 (D): H 8.610 8.610 6.334 2.276 RESID 52 (W): N 118.920 118.920 118.676 0.244 RESID 52 (W): HA 4.796 4.796 5.048 -0.252 RESID 52 (W): H 7.862 7.862 7.087 0.775 RESID 53 (N): N 116.604 116.604 120.478 -3.874 RESID 53 (N): HA 4.800 4.800 4.594 0.206 RESID 53 (N): H 8.325 8.325 8.681 -0.356 RESID 54 (D): N 119.405 119.405 121.779 -2.374 RESID 54 (D): HA 4.704 4.704 4.683 0.021 RESID 54 (D): H 8.186 8.186 8.371 -0.185 RESID 55 (D): N 120.911 120.911 118.922 1.989 RESID 55 (D): HA 5.051 5.051 5.094 -0.043 RESID 55 (D): H 8.640 8.640 8.332 0.308 RESID 56 (R): N 119.204 119.204 122.278 -3.074 RESID 56 (R): HA 5.341 5.341 4.967 0.374 RESID 56 (R): H 8.234 8.234 8.749 -0.515 RESID 57 (C): N 119.250 119.250 123.323 -4.073 RESID 57 (C): HA 4.884 4.884 4.349 0.535 RESID 57 (C): H 9.344 9.344 9.088 0.256 RESID 58 (T): N 112.882 112.882 114.306 -1.424 RESID 58 (T): HA 4.442 4.442 4.334 0.108 RESID 58 (T): H 10.180 10.180 8.879 1.301 RESID 59 (G): N 111.190 111.190 110.229 0.961 RESID 59 (G): H 8.546 8.546 8.165 0.381 RESID 60 (Q): N 114.377 114.377 113.220 1.157 RESID 60 (Q): HA 4.298 4.298 4.137 0.161 RESID 60 (Q): H 7.986 7.986 7.680 0.306 RESID 61 (S): N 110.403 110.403 118.629 -8.226 RESID 61 (S): HA 3.880 3.880 4.040 -0.160 RESID 61 (S): H 6.630 6.630 7.437 -0.807 RESID 62 (A): N 125.118 125.118 129.331 -4.213 RESID 62 (A): HA 4.435 4.435 4.239 0.196 RESID 62 (A): H 9.027 9.027 7.984 1.043 RESID 63 (D): N 116.936 116.936 118.182 -1.246 RESID 63 (D): HA 4.895 4.895 4.784 0.111 RESID 63 (D): H 8.080 8.080 7.966 0.114 RESID 64 (C): N 121.286 121.286 123.951 -2.665 RESID 64 (C): HA 5.403 5.403 4.405 0.998 RESID 64 (C): H 8.924 8.924 8.716 0.208 RESID 65 (P): HA 4.375 4.375 4.451 -0.076 RESID 66 (R): N 118.950 118.950 119.294 -0.344 RESID 66 (R): HA 4.362 4.362 4.261 0.101 RESID 66 (R): H 8.203 8.203 7.871 0.332 RESID 67 (Y): N 123.890 123.890 122.901 0.989 RESID 67 (Y): HA 4.459 4.459 4.248 0.211 RESID 67 (Y): H 8.650 8.650 8.019 0.631 N HA C CA CB H RESID 3 (E): 4.411 -0.178 ----- ----- ----- 0.124 RESID 4 (C): -1.196 0.218 ----- ----- ----- -0.244 RESID 5 (D): -4.472 0.190 ----- ----- ----- -0.117 RESID 6 (C): -1.825 0.117 ----- ----- ----- -0.613 RESID 7 (S): 1.535 -0.294 ----- ----- ----- 0.773 RESID 8 (S): -2.529 0.273 ----- ----- ----- 0.103 RESID 9 (P): ----- 0.085 ----- ----- ----- ----- RESID 10 (E): -0.829 -0.011 ----- ----- ----- -0.002 RESID 11 (N): 0.367 0.018 ----- ----- ----- -0.199 RESID 12 (P): ----- 0.262 ----- ----- ----- ----- RESID 13 (C): 0.279 0.357 ----- ----- ----- 0.713 RESID 14 (C): -4.220 0.211 ----- ----- ----- 0.234 RESID 15 (D): -2.968 0.017 ----- ----- ----- -0.621 RESID 16 (A): 0.936 0.099 ----- ----- ----- 0.414 RESID 17 (A): -16.856 0.241 ----- ----- ----- 0.569 RESID 18 (T): -4.434 -0.152 ----- ----- ----- -0.139 RESID 19 (C): 2.976 0.462 ----- ----- ----- 0.985 RESID 20 (K): -0.034 0.287 ----- ----- ----- 0.693 RESID 21 (L): -2.484 -0.145 ----- ----- ----- 0.483 RESID 22 (R): -4.128 0.059 ----- ----- ----- 0.416 RESID 23 (P): ----- -0.151 ----- ----- ----- ----- RESID 24 (G): 6.864 ----- ----- ----- ----- 0.590 RESID 25 (A): 1.478 0.421 ----- ----- ----- 0.439 RESID 26 (Q): -3.541 0.204 ----- ----- ----- 0.351 RESID 27 (C): -3.011 -0.308 ----- ----- ----- 0.051 RESID 28 (G): -4.845 ----- ----- ----- ----- 0.229 RESID 29 (E): -0.801 0.225 ----- ----- ----- 0.221 RESID 30 (G): -0.098 ----- ----- ----- ----- 0.325 RESID 31 (L): -0.673 0.116 ----- ----- ----- 0.594 RESID 32 (C): -4.872 0.531 ----- ----- ----- 0.441 RESID 33 (C): 0.288 -0.069 ----- ----- ----- -0.324 RESID 34 (E): 4.648 0.175 ----- ----- ----- 1.414 RESID 35 (Q): 0.752 0.024 ----- ----- ----- 0.191 RESID 36 (C): -8.301 0.634 ----- ----- ----- 0.210 RESID 37 (K): 2.647 0.227 ----- ----- ----- 0.420 RESID 38 (F): -0.812 -0.129 ----- ----- ----- -0.028 RESID 39 (S): 0.179 -0.083 ----- ----- ----- 0.790 RESID 40 (R): 2.278 -0.283 ----- ----- ----- 0.266 RESID 41 (A): 1.597 -0.844 ----- ----- ----- 0.451 RESID 42 (G): 1.195 ----- ----- ----- ----- -0.375 RESID 43 (K): 1.854 -0.473 ----- ----- ----- 0.212 RESID 44 (I): -0.112 -0.311 ----- ----- ----- 0.124 RESID 45 (C): -0.442 0.596 ----- ----- ----- 0.851 RESID 46 (R): 3.796 -0.142 ----- ----- ----- 0.130 RESID 47 (I): 6.304 -0.028 ----- ----- ----- 0.124 RESID 48 (A): 0.892 -0.226 ----- ----- ----- 0.960 RESID 49 (R): -7.849 0.105 ----- ----- ----- -0.898 RESID 50 (G): -2.787 ----- ----- ----- ----- -0.124 RESID 51 (D): 0.394 0.173 ----- ----- ----- 2.276 RESID 52 (W): 0.244 -0.252 ----- ----- ----- 0.775 RESID 53 (N): -3.874 0.206 ----- ----- ----- -0.356 RESID 54 (D): -2.374 0.021 ----- ----- ----- -0.185 RESID 55 (D): 1.989 -0.043 ----- ----- ----- 0.308 RESID 56 (R): -3.074 0.374 ----- ----- ----- -0.515 RESID 57 (C): -4.073 0.535 ----- ----- ----- 0.256 RESID 58 (T): -1.424 0.108 ----- ----- ----- 1.301 RESID 59 (G): 0.961 ----- ----- ----- ----- 0.381 RESID 60 (Q): 1.157 0.161 ----- ----- ----- 0.306 RESID 61 (S): -8.226 -0.160 ----- ----- ----- -0.807 RESID 62 (A): -4.213 0.196 ----- ----- ----- 1.043 RESID 63 (D): -1.246 0.111 ----- ----- ----- 0.114 RESID 64 (C): -2.665 0.998 ----- ----- ----- 0.208 RESID 65 (P): ----- -0.076 ----- ----- ----- ----- RESID 66 (R): -0.344 0.101 ----- ----- ----- 0.332 RESID 67 (Y): 0.989 0.211 ----- ----- ----- 0.631 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 62 Average Difference: 1.072 +/- 3.744 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 71 Average Difference: -0.118 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.601 ppm Count: 62 Average Difference: -0.280 +/- 0.537 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.265 -1.580 RESID 2 (K): H 8.331 8.331 8.244 0.087 RESID 3 (E): N 120.726 120.726 121.016 -0.290 RESID 3 (E): HA 4.322 4.322 4.490 -0.168 RESID 3 (E): H 8.659 8.659 8.574 0.085 RESID 4 (C): N 119.143 119.143 120.032 -0.889 RESID 4 (C): HA 4.975 4.975 4.829 0.146 RESID 4 (C): H 8.116 8.116 8.105 0.011 RESID 5 (D): N 119.126 119.126 125.639 -6.513 RESID 5 (D): HA 4.817 4.817 4.867 -0.050 RESID 5 (D): H 8.776 8.776 9.036 -0.260 RESID 6 (C): N 112.124 112.124 112.501 -0.377 RESID 6 (C): HA 4.931 4.931 4.924 0.007 RESID 6 (C): H 6.975 6.975 7.432 -0.457 RESID 7 (S): N 118.845 118.845 115.524 3.321 RESID 7 (S): HA 4.226 4.226 4.456 -0.230 RESID 7 (S): H 9.659 9.659 8.574 1.085 RESID 8 (S): N 115.212 115.212 117.966 -2.754 RESID 8 (S): HA 5.137 5.137 4.767 0.370 RESID 8 (S): H 7.862 7.862 7.830 0.032 RESID 9 (P): HA 4.559 4.559 4.607 -0.048 RESID 10 (E): N 116.255 116.255 115.605 0.650 RESID 10 (E): HA 4.294 4.294 4.429 -0.135 RESID 10 (E): H 8.244 8.244 8.223 0.021 RESID 11 (N): N 120.176 120.176 120.598 -0.422 RESID 11 (N): HA 4.794 4.794 4.916 -0.122 RESID 11 (N): H 7.260 7.260 7.615 -0.355 RESID 12 (P): HA 4.704 4.704 4.430 0.274 RESID 13 (C): N 117.315 117.315 116.488 0.827 RESID 13 (C): HA 4.648 4.648 4.392 0.256 RESID 13 (C): H 8.931 8.931 8.321 0.610 RESID 14 (C): N 111.828 111.828 118.506 -6.678 RESID 14 (C): HA 5.056 5.056 4.671 0.385 RESID 14 (C): H 7.543 7.543 7.134 0.409 RESID 15 (D): N 120.797 120.797 127.175 -6.378 RESID 15 (D): HA 4.570 4.570 4.559 0.011 RESID 15 (D): H 8.212 8.212 8.967 -0.755 RESID 16 (A): N 130.631 130.631 129.425 1.206 RESID 16 (A): HA 4.148 4.148 4.046 0.102 RESID 16 (A): H 8.996 8.996 8.527 0.469 RESID 17 (A): N 104.931 104.931 122.107 -17.176 RESID 17 (A): HA 4.361 4.361 4.027 0.334 RESID 17 (A): H 8.669 8.669 8.206 0.463 RESID 18 (T): N 104.831 104.831 107.645 -2.814 RESID 18 (T): HA 4.445 4.445 4.193 0.252 RESID 18 (T): H 7.743 7.743 7.961 -0.218 RESID 19 (C): N 118.516 118.516 121.115 -2.599 RESID 19 (C): HA 4.642 4.642 4.143 0.499 RESID 19 (C): H 8.601 8.601 8.121 0.480 RESID 20 (K): N 117.755 117.755 117.926 -0.171 RESID 20 (K): HA 4.945 4.945 4.757 0.188 RESID 20 (K): H 7.964 7.964 7.471 0.493 RESID 21 (L): N 119.922 119.922 122.734 -2.812 RESID 21 (L): HA 4.285 4.285 4.335 -0.050 RESID 21 (L): H 9.211 9.211 8.641 0.570 RESID 22 (R): N 121.994 121.994 125.844 -3.850 RESID 22 (R): HA 4.448 4.448 4.369 0.079 RESID 22 (R): H 8.490 8.490 8.050 0.440 RESID 23 (P): HA 4.389 4.389 4.532 -0.143 RESID 24 (G): N 113.118 113.118 106.550 6.568 RESID 24 (G): H 8.830 8.830 8.370 0.460 RESID 25 (A): N 122.763 122.763 121.544 1.219 RESID 25 (A): HA 4.540 4.540 4.271 0.269 RESID 25 (A): H 7.942 7.942 7.008 0.934 RESID 26 (Q): N 117.396 117.396 121.196 -3.800 RESID 26 (Q): HA 4.113 4.113 4.175 -0.062 RESID 26 (Q): H 8.827 8.827 8.401 0.426 RESID 27 (C): N 112.799 112.799 113.561 -0.762 RESID 27 (C): HA 4.555 4.555 4.681 -0.126 RESID 27 (C): H 7.805 7.805 7.392 0.413 RESID 28 (G): N 104.351 104.351 111.041 -6.690 RESID 28 (G): H 9.163 9.163 8.825 0.338 RESID 29 (E): N 117.534 117.534 118.542 -1.008 RESID 29 (E): HA 4.782 4.782 4.569 0.213 RESID 29 (E): H 7.844 7.844 7.862 -0.018 RESID 30 (G): N 107.933 107.933 108.146 -0.213 RESID 30 (G): H 8.391 8.391 8.138 0.253 RESID 31 (L): N 120.439 120.439 120.732 -0.293 RESID 31 (L): HA 4.354 4.354 4.603 -0.249 RESID 31 (L): H 8.960 8.960 8.239 0.721 RESID 32 (C): N 114.457 114.457 118.759 -4.302 RESID 32 (C): HA 5.108 5.108 4.657 0.451 RESID 32 (C): H 8.467 8.467 7.522 0.945 RESID 33 (C): N 120.753 120.753 121.767 -1.014 RESID 33 (C): HA 5.291 5.291 5.493 -0.202 RESID 33 (C): H 7.365 7.365 8.166 -0.801 RESID 34 (E): N 128.062 128.062 126.900 1.162 RESID 34 (E): HA 4.682 4.682 4.512 0.170 RESID 34 (E): H 9.742 9.742 8.290 1.452 RESID 35 (Q): N 124.793 124.793 122.154 2.639 RESID 35 (Q): HA 3.999 3.999 3.944 0.055 RESID 35 (Q): H 9.453 9.453 9.096 0.357 RESID 36 (C): N 104.799 104.799 113.515 -8.716 RESID 36 (C): HA 4.801 4.801 4.172 0.629 RESID 36 (C): H 8.492 8.492 8.457 0.035 RESID 37 (K): N 120.580 120.580 117.949 2.631 RESID 37 (K): HA 4.703 4.703 4.644 0.059 RESID 37 (K): H 8.024 8.024 7.744 0.280 RESID 38 (F): N 119.267 119.267 120.660 -1.393 RESID 38 (F): HA 5.141 5.141 4.700 0.441 RESID 38 (F): H 8.276 8.276 8.572 -0.296 RESID 39 (S): N 120.055 120.055 122.684 -2.629 RESID 39 (S): HA 4.274 4.274 4.323 -0.049 RESID 39 (S): H 9.044 9.044 9.012 0.032 RESID 40 (R): N 121.118 121.118 119.362 1.756 RESID 40 (R): HA 4.101 4.101 4.434 -0.333 RESID 40 (R): H 8.573 8.573 8.268 0.305 RESID 41 (A): N 123.139 123.139 122.375 0.764 RESID 41 (A): HA 3.724 3.724 4.498 -0.774 RESID 41 (A): H 8.501 8.501 8.196 0.305 RESID 42 (G): N 109.789 109.789 108.168 1.621 RESID 42 (G): H 8.619 8.619 8.862 -0.243 RESID 43 (K): N 122.160 122.160 120.406 1.754 RESID 43 (K): HA 4.149 4.149 4.689 -0.540 RESID 43 (K): H 7.535 7.535 7.346 0.189 RESID 44 (I): N 128.214 128.214 128.677 -0.463 RESID 44 (I): HA 4.118 4.118 4.092 0.026 RESID 44 (I): H 8.902 8.902 8.884 0.018 RESID 45 (C): N 123.076 123.076 125.083 -2.007 RESID 45 (C): HA 5.191 5.191 4.643 0.548 RESID 45 (C): H 9.417 9.417 9.158 0.259 RESID 46 (R): N 122.593 122.593 119.321 3.272 RESID 46 (R): HA 4.475 4.475 4.655 -0.180 RESID 46 (R): H 7.611 7.611 7.526 0.085 RESID 47 (I): N 126.701 126.701 122.222 4.479 RESID 47 (I): HA 4.288 4.288 4.467 -0.179 RESID 47 (I): H 8.517 8.517 8.185 0.332 RESID 48 (A): N 130.503 130.503 126.765 3.738 RESID 48 (A): HA 4.323 4.323 5.176 -0.853 RESID 48 (A): H 9.374 9.374 8.510 0.864 RESID 49 (R): N 118.315 118.315 117.889 0.426 RESID 49 (R): HA 4.398 4.398 4.694 -0.296 RESID 49 (R): H 8.331 8.331 8.623 -0.292 RESID 50 (G): N 109.557 109.557 110.862 -1.305 RESID 50 (G): H 8.426 8.426 7.414 1.012 RESID 51 (D): N 120.231 120.231 123.096 -2.865 RESID 51 (D): HA 4.659 4.659 4.411 0.248 RESID 51 (D): H 8.610 8.610 8.221 0.389 RESID 52 (W): N 118.920 118.920 123.880 -4.960 RESID 52 (W): HA 4.796 4.796 4.386 0.410 RESID 52 (W): H 7.862 7.862 8.295 -0.433 RESID 53 (N): N 116.604 116.604 123.041 -6.437 RESID 53 (N): HA 4.800 4.800 4.852 -0.052 RESID 53 (N): H 8.325 8.325 8.307 0.018 RESID 54 (D): N 119.405 119.405 119.943 -0.538 RESID 54 (D): HA 4.704 4.704 4.366 0.338 RESID 54 (D): H 8.186 8.186 8.236 -0.050 RESID 55 (D): N 120.911 120.911 123.536 -2.625 RESID 55 (D): HA 5.051 5.051 4.551 0.500 RESID 55 (D): H 8.640 8.640 8.167 0.473 RESID 56 (R): N 119.204 119.204 124.331 -5.127 RESID 56 (R): HA 5.341 5.341 4.818 0.523 RESID 56 (R): H 8.234 8.234 8.263 -0.029 RESID 57 (C): N 119.250 119.250 123.547 -4.297 RESID 57 (C): HA 4.884 4.884 4.354 0.530 RESID 57 (C): H 9.344 9.344 9.155 0.189 RESID 58 (T): N 112.882 112.882 112.360 0.522 RESID 58 (T): HA 4.442 4.442 4.281 0.161 RESID 58 (T): H 10.180 10.180 8.814 1.366 RESID 59 (G): N 111.190 111.190 110.985 0.205 RESID 59 (G): H 8.546 8.546 8.092 0.454 RESID 60 (Q): N 114.377 114.377 121.014 -6.637 RESID 60 (Q): HA 4.298 4.298 3.826 0.472 RESID 60 (Q): H 7.986 7.986 7.834 0.152 RESID 61 (S): N 110.403 110.403 114.795 -4.392 RESID 61 (S): HA 3.880 3.880 4.402 -0.522 RESID 61 (S): H 6.630 6.630 7.314 -0.684 RESID 62 (A): N 125.118 125.118 124.921 0.197 RESID 62 (A): HA 4.435 4.435 4.713 -0.278 RESID 62 (A): H 9.027 9.027 8.777 0.250 RESID 63 (D): N 116.936 116.936 119.106 -2.170 RESID 63 (D): HA 4.895 4.895 4.789 0.106 RESID 63 (D): H 8.080 8.080 8.270 -0.190 RESID 64 (C): N 121.286 121.286 123.963 -2.677 RESID 64 (C): HA 5.403 5.403 4.772 0.630 RESID 64 (C): H 8.924 8.924 8.450 0.474 RESID 65 (P): HA 4.375 4.375 4.626 -0.251 RESID 66 (R): N 118.950 118.950 117.300 1.650 RESID 66 (R): HA 4.362 4.362 4.392 -0.030 RESID 66 (R): H 8.203 8.203 7.905 0.298 RESID 67 (Y): N 123.890 123.890 118.018 5.872 RESID 67 (Y): HA 4.459 4.459 4.466 -0.007 RESID 67 (Y): H 8.650 8.650 8.548 0.102 N HA C CA CB H RESID 3 (E): -0.290 -0.168 ----- ----- ----- 0.085 RESID 4 (C): -0.889 0.146 ----- ----- ----- 0.011 RESID 5 (D): -6.513 -0.050 ----- ----- ----- -0.260 RESID 6 (C): -0.377 0.007 ----- ----- ----- -0.457 RESID 7 (S): 3.321 -0.230 ----- ----- ----- 1.085 RESID 8 (S): -2.754 0.370 ----- ----- ----- 0.032 RESID 9 (P): ----- -0.048 ----- ----- ----- ----- RESID 10 (E): 0.650 -0.135 ----- ----- ----- 0.021 RESID 11 (N): -0.422 -0.122 ----- ----- ----- -0.355 RESID 12 (P): ----- 0.274 ----- ----- ----- ----- RESID 13 (C): 0.827 0.256 ----- ----- ----- 0.610 RESID 14 (C): -6.678 0.385 ----- ----- ----- 0.409 RESID 15 (D): -6.378 0.011 ----- ----- ----- -0.755 RESID 16 (A): 1.206 0.102 ----- ----- ----- 0.469 RESID 17 (A): -17.176 0.334 ----- ----- ----- 0.463 RESID 18 (T): -2.814 0.252 ----- ----- ----- -0.218 RESID 19 (C): -2.599 0.499 ----- ----- ----- 0.480 RESID 20 (K): -0.171 0.188 ----- ----- ----- 0.493 RESID 21 (L): -2.812 -0.050 ----- ----- ----- 0.570 RESID 22 (R): -3.850 0.079 ----- ----- ----- 0.440 RESID 23 (P): ----- -0.143 ----- ----- ----- ----- RESID 24 (G): 6.568 ----- ----- ----- ----- 0.460 RESID 25 (A): 1.219 0.269 ----- ----- ----- 0.934 RESID 26 (Q): -3.800 -0.062 ----- ----- ----- 0.426 RESID 27 (C): -0.762 -0.126 ----- ----- ----- 0.413 RESID 28 (G): -6.690 ----- ----- ----- ----- 0.338 RESID 29 (E): -1.008 0.213 ----- ----- ----- -0.018 RESID 30 (G): -0.213 ----- ----- ----- ----- 0.253 RESID 31 (L): -0.293 -0.249 ----- ----- ----- 0.721 RESID 32 (C): -4.302 0.451 ----- ----- ----- 0.945 RESID 33 (C): -1.014 -0.202 ----- ----- ----- -0.801 RESID 34 (E): 1.162 0.170 ----- ----- ----- 1.452 RESID 35 (Q): 2.639 0.055 ----- ----- ----- 0.357 RESID 36 (C): -8.716 0.629 ----- ----- ----- 0.035 RESID 37 (K): 2.631 0.059 ----- ----- ----- 0.280 RESID 38 (F): -1.393 0.441 ----- ----- ----- -0.296 RESID 39 (S): -2.629 -0.049 ----- ----- ----- 0.032 RESID 40 (R): 1.756 -0.333 ----- ----- ----- 0.305 RESID 41 (A): 0.764 -0.774 ----- ----- ----- 0.305 RESID 42 (G): 1.621 ----- ----- ----- ----- -0.243 RESID 43 (K): 1.754 -0.540 ----- ----- ----- 0.189 RESID 44 (I): -0.463 0.026 ----- ----- ----- 0.018 RESID 45 (C): -2.007 0.548 ----- ----- ----- 0.259 RESID 46 (R): 3.272 -0.180 ----- ----- ----- 0.085 RESID 47 (I): 4.479 -0.179 ----- ----- ----- 0.332 RESID 48 (A): 3.738 -0.853 ----- ----- ----- 0.864 RESID 49 (R): 0.426 -0.296 ----- ----- ----- -0.292 RESID 50 (G): -1.305 ----- ----- ----- ----- 1.012 RESID 51 (D): -2.865 0.248 ----- ----- ----- 0.389 RESID 52 (W): -4.960 0.410 ----- ----- ----- -0.433 RESID 53 (N): -6.437 -0.052 ----- ----- ----- 0.018 RESID 54 (D): -0.538 0.338 ----- ----- ----- -0.050 RESID 55 (D): -2.625 0.500 ----- ----- ----- 0.473 RESID 56 (R): -5.127 0.523 ----- ----- ----- -0.029 RESID 57 (C): -4.297 0.530 ----- ----- ----- 0.189 RESID 58 (T): 0.522 0.161 ----- ----- ----- 1.366 RESID 59 (G): 0.205 ----- ----- ----- ----- 0.454 RESID 60 (Q): -6.637 0.472 ----- ----- ----- 0.152 RESID 61 (S): -4.392 -0.522 ----- ----- ----- -0.684 RESID 62 (A): 0.197 -0.278 ----- ----- ----- 0.250 RESID 63 (D): -2.170 0.106 ----- ----- ----- -0.190 RESID 64 (C): -2.677 0.630 ----- ----- ----- 0.474 RESID 65 (P): ----- -0.251 ----- ----- ----- ----- RESID 66 (R): 1.650 -0.030 ----- ----- ----- 0.298 RESID 67 (Y): 5.872 -0.007 ----- ----- ----- 0.102 DATA CS_STAT_INFO N RMS: 4.035 ppm Count: 62 Average Difference: 1.389 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 71 Average Difference: -0.131 +/- 0.385 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: 0.510 ppm Count: 62 Average Difference: -0.231 +/- 0.459 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.745 -1.060 RESID 2 (K): H 8.331 8.331 8.014 0.317 RESID 3 (E): N 120.726 120.726 119.341 1.385 RESID 3 (E): HA 4.322 4.322 4.459 -0.137 RESID 3 (E): H 8.659 8.659 8.553 0.106 RESID 4 (C): N 119.143 119.143 117.661 1.482 RESID 4 (C): HA 4.975 4.975 4.843 0.132 RESID 4 (C): H 8.116 8.116 7.818 0.298 RESID 5 (D): N 119.126 119.126 125.842 -6.716 RESID 5 (D): HA 4.817 4.817 4.826 -0.009 RESID 5 (D): H 8.776 8.776 9.400 -0.624 RESID 6 (C): N 112.124 112.124 112.973 -0.849 RESID 6 (C): HA 4.931 4.931 4.988 -0.057 RESID 6 (C): H 6.975 6.975 7.317 -0.342 RESID 7 (S): N 118.845 118.845 114.678 4.167 RESID 7 (S): HA 4.226 4.226 4.508 -0.282 RESID 7 (S): H 9.659 9.659 8.987 0.672 RESID 8 (S): N 115.212 115.212 118.621 -3.409 RESID 8 (S): HA 5.137 5.137 4.914 0.223 RESID 8 (S): H 7.862 7.862 7.545 0.317 RESID 9 (P): HA 4.559 4.559 4.456 0.103 RESID 10 (E): N 116.255 116.255 117.944 -1.689 RESID 10 (E): HA 4.294 4.294 4.180 0.114 RESID 10 (E): H 8.244 8.244 8.199 0.045 RESID 11 (N): N 120.176 120.176 118.485 1.691 RESID 11 (N): HA 4.794 4.794 4.728 0.066 RESID 11 (N): H 7.260 7.260 7.500 -0.240 RESID 12 (P): HA 4.704 4.704 4.409 0.295 RESID 13 (C): N 117.315 117.315 116.779 0.536 RESID 13 (C): HA 4.648 4.648 4.217 0.431 RESID 13 (C): H 8.931 8.931 8.229 0.702 RESID 14 (C): N 111.828 111.828 116.174 -4.346 RESID 14 (C): HA 5.056 5.056 4.746 0.310 RESID 14 (C): H 7.543 7.543 7.486 0.057 RESID 15 (D): N 120.797 120.797 125.743 -4.946 RESID 15 (D): HA 4.570 4.570 4.411 0.159 RESID 15 (D): H 8.212 8.212 8.772 -0.560 RESID 16 (A): N 130.631 130.631 128.672 1.959 RESID 16 (A): HA 4.148 4.148 4.140 0.008 RESID 16 (A): H 8.996 8.996 8.587 0.409 RESID 17 (A): N 104.931 104.931 122.219 -17.288 RESID 17 (A): HA 4.361 4.361 3.996 0.365 RESID 17 (A): H 8.669 8.669 8.108 0.561 RESID 18 (T): N 104.831 104.831 110.222 -5.391 RESID 18 (T): HA 4.445 4.445 4.322 0.123 RESID 18 (T): H 7.743 7.743 7.742 0.001 RESID 19 (C): N 118.516 118.516 120.716 -2.200 RESID 19 (C): HA 4.642 4.642 4.155 0.487 RESID 19 (C): H 8.601 8.601 8.026 0.575 RESID 20 (K): N 117.755 117.755 117.324 0.431 RESID 20 (K): HA 4.945 4.945 4.746 0.199 RESID 20 (K): H 7.964 7.964 7.552 0.412 RESID 21 (L): N 119.922 119.922 122.265 -2.343 RESID 21 (L): HA 4.285 4.285 4.216 0.069 RESID 21 (L): H 9.211 9.211 8.722 0.489 RESID 22 (R): N 121.994 121.994 126.548 -4.554 RESID 22 (R): HA 4.448 4.448 4.410 0.038 RESID 22 (R): H 8.490 8.490 8.382 0.108 RESID 23 (P): HA 4.389 4.389 4.509 -0.120 RESID 24 (G): N 113.118 113.118 105.662 7.456 RESID 24 (G): H 8.830 8.830 8.389 0.441 RESID 25 (A): N 122.763 122.763 121.516 1.247 RESID 25 (A): HA 4.540 4.540 4.060 0.480 RESID 25 (A): H 7.942 7.942 7.383 0.559 RESID 26 (Q): N 117.396 117.396 121.429 -4.033 RESID 26 (Q): HA 4.113 4.113 4.014 0.099 RESID 26 (Q): H 8.827 8.827 8.389 0.438 RESID 27 (C): N 112.799 112.799 112.240 0.559 RESID 27 (C): HA 4.555 4.555 4.864 -0.309 RESID 27 (C): H 7.805 7.805 7.513 0.292 RESID 28 (G): N 104.351 104.351 109.131 -4.780 RESID 28 (G): H 9.163 9.163 8.814 0.349 RESID 29 (E): N 117.534 117.534 120.062 -2.528 RESID 29 (E): HA 4.782 4.782 4.601 0.181 RESID 29 (E): H 7.844 7.844 7.662 0.182 RESID 30 (G): N 107.933 107.933 108.518 -0.585 RESID 30 (G): H 8.391 8.391 8.269 0.122 RESID 31 (L): N 120.439 120.439 120.378 0.061 RESID 31 (L): HA 4.354 4.354 4.500 -0.146 RESID 31 (L): H 8.960 8.960 8.086 0.874 RESID 32 (C): N 114.457 114.457 117.747 -3.290 RESID 32 (C): HA 5.108 5.108 4.629 0.479 RESID 32 (C): H 8.467 8.467 8.095 0.372 RESID 33 (C): N 120.753 120.753 120.924 -0.171 RESID 33 (C): HA 5.291 5.291 5.238 0.053 RESID 33 (C): H 7.365 7.365 8.033 -0.668 RESID 34 (E): N 128.062 128.062 124.756 3.306 RESID 34 (E): HA 4.682 4.682 4.660 0.022 RESID 34 (E): H 9.742 9.742 8.487 1.255 RESID 35 (Q): N 124.793 124.793 122.796 1.997 RESID 35 (Q): HA 3.999 3.999 3.967 0.032 RESID 35 (Q): H 9.453 9.453 9.039 0.414 RESID 36 (C): N 104.799 104.799 113.029 -8.230 RESID 36 (C): HA 4.801 4.801 4.126 0.675 RESID 36 (C): H 8.492 8.492 8.586 -0.094 RESID 37 (K): N 120.580 120.580 118.605 1.975 RESID 37 (K): HA 4.703 4.703 4.407 0.296 RESID 37 (K): H 8.024 8.024 7.514 0.510 RESID 38 (F): N 119.267 119.267 119.699 -0.432 RESID 38 (F): HA 5.141 5.141 4.602 0.539 RESID 38 (F): H 8.276 8.276 8.386 -0.110 RESID 39 (S): N 120.055 120.055 121.343 -1.288 RESID 39 (S): HA 4.274 4.274 4.387 -0.113 RESID 39 (S): H 9.044 9.044 9.096 -0.052 RESID 40 (R): N 121.118 121.118 116.921 4.197 RESID 40 (R): HA 4.101 4.101 4.571 -0.470 RESID 40 (R): H 8.573 8.573 8.189 0.384 RESID 41 (A): N 123.139 123.139 122.663 0.476 RESID 41 (A): HA 3.724 3.724 4.459 -0.735 RESID 41 (A): H 8.501 8.501 8.223 0.278 RESID 42 (G): N 109.789 109.789 107.450 2.339 RESID 42 (G): H 8.619 8.619 8.420 0.199 RESID 43 (K): N 122.160 122.160 120.740 1.420 RESID 43 (K): HA 4.149 4.149 4.594 -0.445 RESID 43 (K): H 7.535 7.535 7.340 0.195 RESID 44 (I): N 128.214 128.214 129.174 -0.960 RESID 44 (I): HA 4.118 4.118 4.801 -0.683 RESID 44 (I): H 8.902 8.902 8.676 0.226 RESID 45 (C): N 123.076 123.076 126.080 -3.004 RESID 45 (C): HA 5.191 5.191 4.605 0.586 RESID 45 (C): H 9.417 9.417 8.431 0.986 RESID 46 (R): N 122.593 122.593 118.992 3.601 RESID 46 (R): HA 4.475 4.475 4.578 -0.103 RESID 46 (R): H 7.611 7.611 7.510 0.101 RESID 47 (I): N 126.701 126.701 121.832 4.869 RESID 47 (I): HA 4.288 4.288 4.131 0.157 RESID 47 (I): H 8.517 8.517 8.665 -0.148 RESID 48 (A): N 130.503 130.503 130.376 0.127 RESID 48 (A): HA 4.323 4.323 4.622 -0.299 RESID 48 (A): H 9.374 9.374 8.256 1.118 RESID 49 (R): N 118.315 118.315 124.698 -6.383 RESID 49 (R): HA 4.398 4.398 4.332 0.066 RESID 49 (R): H 8.331 8.331 9.120 -0.789 RESID 50 (G): N 109.557 109.557 112.547 -2.990 RESID 50 (G): H 8.426 8.426 7.945 0.481 RESID 51 (D): N 120.231 120.231 117.478 2.753 RESID 51 (D): HA 4.659 4.659 4.320 0.339 RESID 51 (D): H 8.610 8.610 7.065 1.545 RESID 52 (W): N 118.920 118.920 120.970 -2.050 RESID 52 (W): HA 4.796 4.796 4.410 0.386 RESID 52 (W): H 7.862 7.862 7.000 0.862 RESID 53 (N): N 116.604 116.604 119.342 -2.738 RESID 53 (N): HA 4.800 4.800 4.456 0.344 RESID 53 (N): H 8.325 8.325 8.396 -0.071 RESID 54 (D): N 119.405 119.405 119.236 0.169 RESID 54 (D): HA 4.704 4.704 4.731 -0.027 RESID 54 (D): H 8.186 8.186 8.178 0.008 RESID 55 (D): N 120.911 120.911 120.296 0.615 RESID 55 (D): HA 5.051 5.051 4.609 0.442 RESID 55 (D): H 8.640 8.640 8.559 0.081 RESID 56 (R): N 119.204 119.204 123.725 -4.521 RESID 56 (R): HA 5.341 5.341 5.173 0.168 RESID 56 (R): H 8.234 8.234 8.319 -0.085 RESID 57 (C): N 119.250 119.250 124.805 -5.555 RESID 57 (C): HA 4.884 4.884 4.583 0.301 RESID 57 (C): H 9.344 9.344 9.087 0.257 RESID 58 (T): N 112.882 112.882 112.917 -0.035 RESID 58 (T): HA 4.442 4.442 4.161 0.281 RESID 58 (T): H 10.180 10.180 8.703 1.477 RESID 59 (G): N 111.190 111.190 109.632 1.558 RESID 59 (G): H 8.546 8.546 8.314 0.232 RESID 60 (Q): N 114.377 114.377 118.965 -4.588 RESID 60 (Q): HA 4.298 4.298 4.136 0.162 RESID 60 (Q): H 7.986 7.986 7.772 0.214 RESID 61 (S): N 110.403 110.403 115.917 -5.514 RESID 61 (S): HA 3.880 3.880 4.285 -0.405 RESID 61 (S): H 6.630 6.630 7.357 -0.727 RESID 62 (A): N 125.118 125.118 124.735 0.383 RESID 62 (A): HA 4.435 4.435 4.742 -0.307 RESID 62 (A): H 9.027 9.027 8.551 0.476 RESID 63 (D): N 116.936 116.936 119.072 -2.136 RESID 63 (D): HA 4.895 4.895 4.727 0.168 RESID 63 (D): H 8.080 8.080 7.943 0.137 RESID 64 (C): N 121.286 121.286 125.594 -4.308 RESID 64 (C): HA 5.403 5.403 4.749 0.654 RESID 64 (C): H 8.924 8.924 8.538 0.386 RESID 65 (P): HA 4.375 4.375 4.516 -0.141 RESID 66 (R): N 118.950 118.950 116.202 2.748 RESID 66 (R): HA 4.362 4.362 4.359 0.003 RESID 66 (R): H 8.203 8.203 8.154 0.049 RESID 67 (Y): N 123.890 123.890 118.602 5.288 RESID 67 (Y): HA 4.459 4.459 4.671 -0.212 RESID 67 (Y): H 8.650 8.650 8.579 0.071 N HA C CA CB H RESID 3 (E): 1.385 -0.137 ----- ----- ----- 0.106 RESID 4 (C): 1.482 0.132 ----- ----- ----- 0.298 RESID 5 (D): -6.716 -0.009 ----- ----- ----- -0.624 RESID 6 (C): -0.849 -0.057 ----- ----- ----- -0.342 RESID 7 (S): 4.167 -0.282 ----- ----- ----- 0.672 RESID 8 (S): -3.409 0.223 ----- ----- ----- 0.317 RESID 9 (P): ----- 0.103 ----- ----- ----- ----- RESID 10 (E): -1.689 0.114 ----- ----- ----- 0.045 RESID 11 (N): 1.691 0.066 ----- ----- ----- -0.240 RESID 12 (P): ----- 0.295 ----- ----- ----- ----- RESID 13 (C): 0.536 0.431 ----- ----- ----- 0.702 RESID 14 (C): -4.346 0.310 ----- ----- ----- 0.057 RESID 15 (D): -4.946 0.159 ----- ----- ----- -0.560 RESID 16 (A): 1.959 0.008 ----- ----- ----- 0.409 RESID 17 (A): -17.288 0.365 ----- ----- ----- 0.561 RESID 18 (T): -5.391 0.123 ----- ----- ----- 0.001 RESID 19 (C): -2.200 0.487 ----- ----- ----- 0.575 RESID 20 (K): 0.431 0.199 ----- ----- ----- 0.412 RESID 21 (L): -2.343 0.069 ----- ----- ----- 0.489 RESID 22 (R): -4.554 0.038 ----- ----- ----- 0.108 RESID 23 (P): ----- -0.120 ----- ----- ----- ----- RESID 24 (G): 7.456 ----- ----- ----- ----- 0.441 RESID 25 (A): 1.247 0.480 ----- ----- ----- 0.559 RESID 26 (Q): -4.033 0.099 ----- ----- ----- 0.438 RESID 27 (C): 0.559 -0.309 ----- ----- ----- 0.292 RESID 28 (G): -4.780 ----- ----- ----- ----- 0.349 RESID 29 (E): -2.528 0.181 ----- ----- ----- 0.182 RESID 30 (G): -0.585 ----- ----- ----- ----- 0.122 RESID 31 (L): 0.061 -0.146 ----- ----- ----- 0.874 RESID 32 (C): -3.290 0.479 ----- ----- ----- 0.372 RESID 33 (C): -0.171 0.053 ----- ----- ----- -0.668 RESID 34 (E): 3.306 0.022 ----- ----- ----- 1.255 RESID 35 (Q): 1.997 0.032 ----- ----- ----- 0.414 RESID 36 (C): -8.230 0.675 ----- ----- ----- -0.094 RESID 37 (K): 1.975 0.296 ----- ----- ----- 0.510 RESID 38 (F): -0.432 0.539 ----- ----- ----- -0.110 RESID 39 (S): -1.288 -0.113 ----- ----- ----- -0.052 RESID 40 (R): 4.197 -0.470 ----- ----- ----- 0.384 RESID 41 (A): 0.476 -0.735 ----- ----- ----- 0.278 RESID 42 (G): 2.339 ----- ----- ----- ----- 0.199 RESID 43 (K): 1.420 -0.445 ----- ----- ----- 0.195 RESID 44 (I): -0.960 -0.683 ----- ----- ----- 0.226 RESID 45 (C): -3.004 0.586 ----- ----- ----- 0.986 RESID 46 (R): 3.601 -0.103 ----- ----- ----- 0.101 RESID 47 (I): 4.869 0.157 ----- ----- ----- -0.148 RESID 48 (A): 0.127 -0.299 ----- ----- ----- 1.118 RESID 49 (R): -6.383 0.066 ----- ----- ----- -0.789 RESID 50 (G): -2.990 ----- ----- ----- ----- 0.481 RESID 51 (D): 2.753 0.339 ----- ----- ----- 1.545 RESID 52 (W): -2.050 0.386 ----- ----- ----- 0.862 RESID 53 (N): -2.738 0.344 ----- ----- ----- -0.071 RESID 54 (D): 0.169 -0.027 ----- ----- ----- 0.008 RESID 55 (D): 0.615 0.442 ----- ----- ----- 0.081 RESID 56 (R): -4.521 0.168 ----- ----- ----- -0.085 RESID 57 (C): -5.555 0.301 ----- ----- ----- 0.257 RESID 58 (T): -0.035 0.281 ----- ----- ----- 1.477 RESID 59 (G): 1.558 ----- ----- ----- ----- 0.232 RESID 60 (Q): -4.588 0.162 ----- ----- ----- 0.214 RESID 61 (S): -5.514 -0.405 ----- ----- ----- -0.727 RESID 62 (A): 0.383 -0.307 ----- ----- ----- 0.476 RESID 63 (D): -2.136 0.168 ----- ----- ----- 0.137 RESID 64 (C): -4.308 0.654 ----- ----- ----- 0.386 RESID 65 (P): ----- -0.141 ----- ----- ----- ----- RESID 66 (R): 2.748 0.003 ----- ----- ----- 0.049 RESID 67 (Y): 5.288 -0.212 ----- ----- ----- 0.071 DATA CS_STAT_INFO N RMS: 4.017 ppm Count: 62 Average Difference: 1.066 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 71 Average Difference: -0.132 +/- 0.345 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: 0.533 ppm Count: 62 Average Difference: -0.260 +/- 0.468 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 123.492 -2.807 RESID 2 (K): H 8.331 8.331 8.373 -0.042 RESID 3 (E): N 120.726 120.726 119.914 0.812 RESID 3 (E): HA 4.322 4.322 4.487 -0.165 RESID 3 (E): H 8.659 8.659 8.688 -0.029 RESID 4 (C): N 119.143 119.143 119.848 -0.705 RESID 4 (C): HA 4.975 4.975 4.749 0.226 RESID 4 (C): H 8.116 8.116 7.945 0.171 RESID 5 (D): N 119.126 119.126 124.373 -5.247 RESID 5 (D): HA 4.817 4.817 4.632 0.185 RESID 5 (D): H 8.776 8.776 8.840 -0.064 RESID 6 (C): N 112.124 112.124 113.845 -1.721 RESID 6 (C): HA 4.931 4.931 4.862 0.069 RESID 6 (C): H 6.975 6.975 7.665 -0.690 RESID 7 (S): N 118.845 118.845 115.666 3.179 RESID 7 (S): HA 4.226 4.226 4.576 -0.350 RESID 7 (S): H 9.659 9.659 9.012 0.647 RESID 8 (S): N 115.212 115.212 119.505 -4.293 RESID 8 (S): HA 5.137 5.137 4.876 0.261 RESID 8 (S): H 7.862 7.862 7.708 0.154 RESID 9 (P): HA 4.559 4.559 4.432 0.127 RESID 10 (E): N 116.255 116.255 116.931 -0.676 RESID 10 (E): HA 4.294 4.294 4.349 -0.055 RESID 10 (E): H 8.244 8.244 8.160 0.084 RESID 11 (N): N 120.176 120.176 118.763 1.413 RESID 11 (N): HA 4.794 4.794 4.927 -0.133 RESID 11 (N): H 7.260 7.260 7.526 -0.266 RESID 12 (P): HA 4.704 4.704 4.539 0.165 RESID 13 (C): N 117.315 117.315 115.184 2.131 RESID 13 (C): HA 4.648 4.648 4.499 0.149 RESID 13 (C): H 8.931 8.931 8.560 0.371 RESID 14 (C): N 111.828 111.828 115.537 -3.709 RESID 14 (C): HA 5.056 5.056 4.897 0.159 RESID 14 (C): H 7.543 7.543 7.367 0.176 RESID 15 (D): N 120.797 120.797 121.964 -1.167 RESID 15 (D): HA 4.570 4.570 4.757 -0.187 RESID 15 (D): H 8.212 8.212 8.841 -0.629 RESID 16 (A): N 130.631 130.631 128.089 2.542 RESID 16 (A): HA 4.148 4.148 4.116 0.032 RESID 16 (A): H 8.996 8.996 8.618 0.378 RESID 17 (A): N 104.931 104.931 122.133 -17.202 RESID 17 (A): HA 4.361 4.361 4.065 0.296 RESID 17 (A): H 8.669 8.669 8.206 0.463 RESID 18 (T): N 104.831 104.831 107.162 -2.331 RESID 18 (T): HA 4.445 4.445 4.371 0.074 RESID 18 (T): H 7.743 7.743 7.851 -0.108 RESID 19 (C): N 118.516 118.516 117.001 1.515 RESID 19 (C): HA 4.642 4.642 4.219 0.423 RESID 19 (C): H 8.601 8.601 7.696 0.905 RESID 20 (K): N 117.755 117.755 117.425 0.330 RESID 20 (K): HA 4.945 4.945 4.541 0.404 RESID 20 (K): H 7.964 7.964 7.304 0.660 RESID 21 (L): N 119.922 119.922 123.059 -3.137 RESID 21 (L): HA 4.285 4.285 4.349 -0.064 RESID 21 (L): H 9.211 9.211 8.708 0.503 RESID 22 (R): N 121.994 121.994 125.208 -3.214 RESID 22 (R): HA 4.448 4.448 4.384 0.064 RESID 22 (R): H 8.490 8.490 8.204 0.286 RESID 23 (P): HA 4.389 4.389 4.517 -0.128 RESID 24 (G): N 113.118 113.118 106.427 6.691 RESID 24 (G): H 8.830 8.830 8.364 0.466 RESID 25 (A): N 122.763 122.763 121.626 1.137 RESID 25 (A): HA 4.540 4.540 4.230 0.310 RESID 25 (A): H 7.942 7.942 7.424 0.518 RESID 26 (Q): N 117.396 117.396 117.152 0.244 RESID 26 (Q): HA 4.113 4.113 4.407 -0.294 RESID 26 (Q): H 8.827 8.827 8.594 0.233 RESID 27 (C): N 112.799 112.799 117.193 -4.394 RESID 27 (C): HA 4.555 4.555 4.876 -0.321 RESID 27 (C): H 7.805 7.805 7.459 0.346 RESID 28 (G): N 104.351 104.351 109.186 -4.835 RESID 28 (G): H 9.163 9.163 8.584 0.579 RESID 29 (E): N 117.534 117.534 116.901 0.633 RESID 29 (E): HA 4.782 4.782 4.451 0.331 RESID 29 (E): H 7.844 7.844 7.667 0.177 RESID 30 (G): N 107.933 107.933 108.076 -0.143 RESID 30 (G): H 8.391 8.391 8.066 0.325 RESID 31 (L): N 120.439 120.439 122.504 -2.065 RESID 31 (L): HA 4.354 4.354 4.175 0.179 RESID 31 (L): H 8.960 8.960 8.534 0.426 RESID 32 (C): N 114.457 114.457 116.675 -2.218 RESID 32 (C): HA 5.108 5.108 4.467 0.641 RESID 32 (C): H 8.467 8.467 7.660 0.807 RESID 33 (C): N 120.753 120.753 120.633 0.120 RESID 33 (C): HA 5.291 5.291 5.380 -0.089 RESID 33 (C): H 7.365 7.365 7.411 -0.046 RESID 34 (E): N 128.062 128.062 126.829 1.233 RESID 34 (E): HA 4.682 4.682 4.557 0.125 RESID 34 (E): H 9.742 9.742 8.282 1.460 RESID 35 (Q): N 124.793 124.793 119.220 5.573 RESID 35 (Q): HA 3.999 3.999 3.983 0.016 RESID 35 (Q): H 9.453 9.453 8.886 0.567 RESID 36 (C): N 104.799 104.799 112.294 -7.495 RESID 36 (C): HA 4.801 4.801 4.274 0.527 RESID 36 (C): H 8.492 8.492 8.402 0.090 RESID 37 (K): N 120.580 120.580 117.292 3.288 RESID 37 (K): HA 4.703 4.703 4.714 -0.011 RESID 37 (K): H 8.024 8.024 7.184 0.840 RESID 38 (F): N 119.267 119.267 120.587 -1.320 RESID 38 (F): HA 5.141 5.141 4.779 0.362 RESID 38 (F): H 8.276 8.276 8.753 -0.477 RESID 39 (S): N 120.055 120.055 119.750 0.305 RESID 39 (S): HA 4.274 4.274 4.436 -0.162 RESID 39 (S): H 9.044 9.044 9.079 -0.035 RESID 40 (R): N 121.118 121.118 121.041 0.077 RESID 40 (R): HA 4.101 4.101 4.278 -0.177 RESID 40 (R): H 8.573 8.573 8.721 -0.148 RESID 41 (A): N 123.139 123.139 121.009 2.130 RESID 41 (A): HA 3.724 3.724 4.468 -0.744 RESID 41 (A): H 8.501 8.501 8.135 0.366 RESID 42 (G): N 109.789 109.789 107.748 2.041 RESID 42 (G): H 8.619 8.619 8.691 -0.072 RESID 43 (K): N 122.160 122.160 120.770 1.390 RESID 43 (K): HA 4.149 4.149 4.504 -0.355 RESID 43 (K): H 7.535 7.535 7.370 0.165 RESID 44 (I): N 128.214 128.214 129.017 -0.803 RESID 44 (I): HA 4.118 4.118 4.192 -0.074 RESID 44 (I): H 8.902 8.902 8.694 0.208 RESID 45 (C): N 123.076 123.076 125.140 -2.064 RESID 45 (C): HA 5.191 5.191 4.355 0.836 RESID 45 (C): H 9.417 9.417 8.456 0.961 RESID 46 (R): N 122.593 122.593 120.348 2.245 RESID 46 (R): HA 4.475 4.475 4.510 -0.035 RESID 46 (R): H 7.611 7.611 7.431 0.180 RESID 47 (I): N 126.701 126.701 124.880 1.821 RESID 47 (I): HA 4.288 4.288 4.146 0.142 RESID 47 (I): H 8.517 8.517 8.549 -0.032 RESID 48 (A): N 130.503 130.503 132.762 -2.259 RESID 48 (A): HA 4.323 4.323 4.441 -0.118 RESID 48 (A): H 9.374 9.374 8.122 1.252 RESID 49 (R): N 118.315 118.315 126.237 -7.922 RESID 49 (R): HA 4.398 4.398 4.276 0.122 RESID 49 (R): H 8.331 8.331 8.920 -0.589 RESID 50 (G): N 109.557 109.557 112.814 -3.257 RESID 50 (G): H 8.426 8.426 8.266 0.160 RESID 51 (D): N 120.231 120.231 119.193 1.038 RESID 51 (D): HA 4.659 4.659 4.403 0.256 RESID 51 (D): H 8.610 8.610 6.437 2.173 RESID 52 (W): N 118.920 118.920 119.286 -0.366 RESID 52 (W): HA 4.796 4.796 4.916 -0.120 RESID 52 (W): H 7.862 7.862 6.925 0.937 RESID 53 (N): N 116.604 116.604 119.948 -3.344 RESID 53 (N): HA 4.800 4.800 4.712 0.088 RESID 53 (N): H 8.325 8.325 8.660 -0.335 RESID 54 (D): N 119.405 119.405 122.482 -3.077 RESID 54 (D): HA 4.704 4.704 4.560 0.144 RESID 54 (D): H 8.186 8.186 8.627 -0.441 RESID 55 (D): N 120.911 120.911 120.794 0.117 RESID 55 (D): HA 5.051 5.051 4.982 0.069 RESID 55 (D): H 8.640 8.640 8.159 0.481 RESID 56 (R): N 119.204 119.204 122.566 -3.362 RESID 56 (R): HA 5.341 5.341 4.910 0.431 RESID 56 (R): H 8.234 8.234 8.580 -0.346 RESID 57 (C): N 119.250 119.250 124.850 -5.600 RESID 57 (C): HA 4.884 4.884 4.286 0.598 RESID 57 (C): H 9.344 9.344 9.062 0.282 RESID 58 (T): N 112.882 112.882 112.861 0.021 RESID 58 (T): HA 4.442 4.442 4.386 0.056 RESID 58 (T): H 10.180 10.180 8.203 1.977 RESID 59 (G): N 111.190 111.190 109.865 1.325 RESID 59 (G): H 8.546 8.546 8.019 0.527 RESID 60 (Q): N 114.377 114.377 117.808 -3.431 RESID 60 (Q): HA 4.298 4.298 4.718 -0.420 RESID 60 (Q): H 7.986 7.986 7.871 0.115 RESID 61 (S): N 110.403 110.403 115.433 -5.030 RESID 61 (S): HA 3.880 3.880 4.775 -0.895 RESID 61 (S): H 6.630 6.630 7.699 -1.069 RESID 62 (A): N 125.118 125.118 126.566 -1.448 RESID 62 (A): HA 4.435 4.435 3.612 0.823 RESID 62 (A): H 9.027 9.027 8.127 0.900 RESID 63 (D): N 116.936 116.936 118.243 -1.307 RESID 63 (D): HA 4.895 4.895 4.521 0.374 RESID 63 (D): H 8.080 8.080 7.681 0.399 RESID 64 (C): N 121.286 121.286 125.635 -4.349 RESID 64 (C): HA 5.403 5.403 4.622 0.781 RESID 64 (C): H 8.924 8.924 8.634 0.290 RESID 65 (P): HA 4.375 4.375 4.476 -0.101 RESID 66 (R): N 118.950 118.950 122.960 -4.010 RESID 66 (R): HA 4.362 4.362 4.151 0.211 RESID 66 (R): H 8.203 8.203 8.271 -0.068 RESID 67 (Y): N 123.890 123.890 122.582 1.308 RESID 67 (Y): HA 4.459 4.459 4.581 -0.122 RESID 67 (Y): H 8.650 8.650 8.087 0.563 N HA C CA CB H RESID 3 (E): 0.812 -0.165 ----- ----- ----- -0.029 RESID 4 (C): -0.705 0.226 ----- ----- ----- 0.171 RESID 5 (D): -5.247 0.185 ----- ----- ----- -0.064 RESID 6 (C): -1.721 0.069 ----- ----- ----- -0.690 RESID 7 (S): 3.179 -0.350 ----- ----- ----- 0.647 RESID 8 (S): -4.293 0.261 ----- ----- ----- 0.154 RESID 9 (P): ----- 0.127 ----- ----- ----- ----- RESID 10 (E): -0.676 -0.055 ----- ----- ----- 0.084 RESID 11 (N): 1.413 -0.133 ----- ----- ----- -0.266 RESID 12 (P): ----- 0.165 ----- ----- ----- ----- RESID 13 (C): 2.131 0.149 ----- ----- ----- 0.371 RESID 14 (C): -3.709 0.159 ----- ----- ----- 0.176 RESID 15 (D): -1.167 -0.187 ----- ----- ----- -0.629 RESID 16 (A): 2.542 0.032 ----- ----- ----- 0.378 RESID 17 (A): -17.202 0.296 ----- ----- ----- 0.463 RESID 18 (T): -2.331 0.074 ----- ----- ----- -0.108 RESID 19 (C): 1.515 0.423 ----- ----- ----- 0.905 RESID 20 (K): 0.330 0.404 ----- ----- ----- 0.660 RESID 21 (L): -3.137 -0.064 ----- ----- ----- 0.503 RESID 22 (R): -3.214 0.064 ----- ----- ----- 0.286 RESID 23 (P): ----- -0.128 ----- ----- ----- ----- RESID 24 (G): 6.691 ----- ----- ----- ----- 0.466 RESID 25 (A): 1.137 0.310 ----- ----- ----- 0.518 RESID 26 (Q): 0.244 -0.294 ----- ----- ----- 0.233 RESID 27 (C): -4.394 -0.321 ----- ----- ----- 0.346 RESID 28 (G): -4.835 ----- ----- ----- ----- 0.579 RESID 29 (E): 0.633 0.331 ----- ----- ----- 0.177 RESID 30 (G): -0.143 ----- ----- ----- ----- 0.325 RESID 31 (L): -2.065 0.179 ----- ----- ----- 0.426 RESID 32 (C): -2.218 0.641 ----- ----- ----- 0.807 RESID 33 (C): 0.120 -0.089 ----- ----- ----- -0.046 RESID 34 (E): 1.233 0.125 ----- ----- ----- 1.460 RESID 35 (Q): 5.573 0.016 ----- ----- ----- 0.567 RESID 36 (C): -7.495 0.527 ----- ----- ----- 0.090 RESID 37 (K): 3.288 -0.011 ----- ----- ----- 0.840 RESID 38 (F): -1.320 0.362 ----- ----- ----- -0.477 RESID 39 (S): 0.305 -0.162 ----- ----- ----- -0.035 RESID 40 (R): 0.077 -0.177 ----- ----- ----- -0.148 RESID 41 (A): 2.130 -0.744 ----- ----- ----- 0.366 RESID 42 (G): 2.041 ----- ----- ----- ----- -0.072 RESID 43 (K): 1.390 -0.355 ----- ----- ----- 0.165 RESID 44 (I): -0.803 -0.074 ----- ----- ----- 0.208 RESID 45 (C): -2.064 0.836 ----- ----- ----- 0.961 RESID 46 (R): 2.245 -0.035 ----- ----- ----- 0.180 RESID 47 (I): 1.821 0.142 ----- ----- ----- -0.032 RESID 48 (A): -2.259 -0.118 ----- ----- ----- 1.252 RESID 49 (R): -7.922 0.122 ----- ----- ----- -0.589 RESID 50 (G): -3.257 ----- ----- ----- ----- 0.160 RESID 51 (D): 1.038 0.256 ----- ----- ----- 2.173 RESID 52 (W): -0.366 -0.120 ----- ----- ----- 0.937 RESID 53 (N): -3.344 0.088 ----- ----- ----- -0.335 RESID 54 (D): -3.077 0.144 ----- ----- ----- -0.441 RESID 55 (D): 0.117 0.069 ----- ----- ----- 0.481 RESID 56 (R): -3.362 0.431 ----- ----- ----- -0.346 RESID 57 (C): -5.600 0.598 ----- ----- ----- 0.282 RESID 58 (T): 0.021 0.056 ----- ----- ----- 1.977 RESID 59 (G): 1.325 ----- ----- ----- ----- 0.527 RESID 60 (Q): -3.431 -0.420 ----- ----- ----- 0.115 RESID 61 (S): -5.030 -0.895 ----- ----- ----- -1.069 RESID 62 (A): -1.448 0.823 ----- ----- ----- 0.900 RESID 63 (D): -1.307 0.374 ----- ----- ----- 0.399 RESID 64 (C): -4.349 0.781 ----- ----- ----- 0.290 RESID 65 (P): ----- -0.101 ----- ----- ----- ----- RESID 66 (R): -4.010 0.211 ----- ----- ----- -0.068 RESID 67 (Y): 1.308 -0.122 ----- ----- ----- 0.563 DATA CS_STAT_INFO N RMS: 3.739 ppm Count: 62 Average Difference: 1.220 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 71 Average Difference: -0.121 +/- 0.354 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: 0.636 ppm Count: 62 Average Difference: -0.292 +/- 0.570 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.508 -0.823 RESID 2 (K): H 8.331 8.331 8.090 0.241 RESID 3 (E): N 120.726 120.726 114.760 5.966 RESID 3 (E): HA 4.322 4.322 4.351 -0.029 RESID 3 (E): H 8.659 8.659 8.309 0.350 RESID 4 (C): N 119.143 119.143 119.182 -0.039 RESID 4 (C): HA 4.975 4.975 4.767 0.208 RESID 4 (C): H 8.116 8.116 8.163 -0.047 RESID 5 (D): N 119.126 119.126 124.227 -5.101 RESID 5 (D): HA 4.817 4.817 4.690 0.127 RESID 5 (D): H 8.776 8.776 9.062 -0.286 RESID 6 (C): N 112.124 112.124 116.885 -4.761 RESID 6 (C): HA 4.931 4.931 4.823 0.108 RESID 6 (C): H 6.975 6.975 7.853 -0.878 RESID 7 (S): N 118.845 118.845 115.890 2.955 RESID 7 (S): HA 4.226 4.226 4.591 -0.365 RESID 7 (S): H 9.659 9.659 8.426 1.233 RESID 8 (S): N 115.212 115.212 116.623 -1.411 RESID 8 (S): HA 5.137 5.137 4.911 0.226 RESID 8 (S): H 7.862 7.862 7.830 0.032 RESID 9 (P): HA 4.559 4.559 4.497 0.062 RESID 10 (E): N 116.255 116.255 117.693 -1.438 RESID 10 (E): HA 4.294 4.294 4.234 0.060 RESID 10 (E): H 8.244 8.244 7.858 0.386 RESID 11 (N): N 120.176 120.176 120.568 -0.392 RESID 11 (N): HA 4.794 4.794 4.836 -0.042 RESID 11 (N): H 7.260 7.260 7.490 -0.230 RESID 12 (P): HA 4.704 4.704 4.435 0.269 RESID 13 (C): N 117.315 117.315 117.607 -0.292 RESID 13 (C): HA 4.648 4.648 4.542 0.106 RESID 13 (C): H 8.931 8.931 8.177 0.754 RESID 14 (C): N 111.828 111.828 118.152 -6.324 RESID 14 (C): HA 5.056 5.056 4.953 0.103 RESID 14 (C): H 7.543 7.543 7.438 0.105 RESID 15 (D): N 120.797 120.797 125.001 -4.204 RESID 15 (D): HA 4.570 4.570 4.452 0.118 RESID 15 (D): H 8.212 8.212 8.813 -0.601 RESID 16 (A): N 130.631 130.631 129.328 1.303 RESID 16 (A): HA 4.148 4.148 4.022 0.126 RESID 16 (A): H 8.996 8.996 8.630 0.366 RESID 17 (A): N 104.931 104.931 122.073 -17.142 RESID 17 (A): HA 4.361 4.361 4.113 0.248 RESID 17 (A): H 8.669 8.669 8.248 0.421 RESID 18 (T): N 104.831 104.831 111.939 -7.108 RESID 18 (T): HA 4.445 4.445 4.394 0.051 RESID 18 (T): H 7.743 7.743 8.097 -0.354 RESID 19 (C): N 118.516 118.516 115.685 2.831 RESID 19 (C): HA 4.642 4.642 4.147 0.495 RESID 19 (C): H 8.601 8.601 7.607 0.994 RESID 20 (K): N 117.755 117.755 118.195 -0.440 RESID 20 (K): HA 4.945 4.945 4.623 0.322 RESID 20 (K): H 7.964 7.964 7.394 0.570 RESID 21 (L): N 119.922 119.922 121.528 -1.606 RESID 21 (L): HA 4.285 4.285 4.453 -0.168 RESID 21 (L): H 9.211 9.211 8.536 0.675 RESID 22 (R): N 121.994 121.994 125.678 -3.684 RESID 22 (R): HA 4.448 4.448 4.309 0.139 RESID 22 (R): H 8.490 8.490 8.029 0.461 RESID 23 (P): HA 4.389 4.389 4.535 -0.146 RESID 24 (G): N 113.118 113.118 106.438 6.680 RESID 24 (G): H 8.830 8.830 8.233 0.597 RESID 25 (A): N 122.763 122.763 122.011 0.752 RESID 25 (A): HA 4.540 4.540 4.130 0.410 RESID 25 (A): H 7.942 7.942 7.454 0.488 RESID 26 (Q): N 117.396 117.396 120.011 -2.615 RESID 26 (Q): HA 4.113 4.113 4.095 0.018 RESID 26 (Q): H 8.827 8.827 8.195 0.632 RESID 27 (C): N 112.799 112.799 112.933 -0.134 RESID 27 (C): HA 4.555 4.555 4.701 -0.146 RESID 27 (C): H 7.805 7.805 7.485 0.320 RESID 28 (G): N 104.351 104.351 109.781 -5.430 RESID 28 (G): H 9.163 9.163 8.675 0.488 RESID 29 (E): N 117.534 117.534 117.671 -0.137 RESID 29 (E): HA 4.782 4.782 4.448 0.334 RESID 29 (E): H 7.844 7.844 7.602 0.242 RESID 30 (G): N 107.933 107.933 108.156 -0.223 RESID 30 (G): H 8.391 8.391 7.910 0.481 RESID 31 (L): N 120.439 120.439 120.874 -0.435 RESID 31 (L): HA 4.354 4.354 4.416 -0.062 RESID 31 (L): H 8.960 8.960 8.244 0.716 RESID 32 (C): N 114.457 114.457 115.202 -0.745 RESID 32 (C): HA 5.108 5.108 4.602 0.506 RESID 32 (C): H 8.467 8.467 7.990 0.477 RESID 33 (C): N 120.753 120.753 121.000 -0.247 RESID 33 (C): HA 5.291 5.291 5.413 -0.122 RESID 33 (C): H 7.365 7.365 7.750 -0.385 RESID 34 (E): N 128.062 128.062 128.252 -0.190 RESID 34 (E): HA 4.682 4.682 4.629 0.053 RESID 34 (E): H 9.742 9.742 8.377 1.365 RESID 35 (Q): N 124.793 124.793 122.278 2.515 RESID 35 (Q): HA 3.999 3.999 3.958 0.041 RESID 35 (Q): H 9.453 9.453 9.133 0.320 RESID 36 (C): N 104.799 104.799 111.905 -7.106 RESID 36 (C): HA 4.801 4.801 4.219 0.582 RESID 36 (C): H 8.492 8.492 8.567 -0.075 RESID 37 (K): N 120.580 120.580 118.257 2.323 RESID 37 (K): HA 4.703 4.703 4.496 0.207 RESID 37 (K): H 8.024 8.024 7.804 0.220 RESID 38 (F): N 119.267 119.267 119.177 0.090 RESID 38 (F): HA 5.141 5.141 4.539 0.602 RESID 38 (F): H 8.276 8.276 8.431 -0.155 RESID 39 (S): N 120.055 120.055 119.420 0.635 RESID 39 (S): HA 4.274 4.274 4.423 -0.149 RESID 39 (S): H 9.044 9.044 9.279 -0.235 RESID 40 (R): N 121.118 121.118 121.914 -0.796 RESID 40 (R): HA 4.101 4.101 4.227 -0.126 RESID 40 (R): H 8.573 8.573 8.588 -0.015 RESID 41 (A): N 123.139 123.139 121.626 1.513 RESID 41 (A): HA 3.724 3.724 4.488 -0.764 RESID 41 (A): H 8.501 8.501 8.113 0.388 RESID 42 (G): N 109.789 109.789 108.875 0.914 RESID 42 (G): H 8.619 8.619 9.023 -0.404 RESID 43 (K): N 122.160 122.160 120.151 2.009 RESID 43 (K): HA 4.149 4.149 4.392 -0.243 RESID 43 (K): H 7.535 7.535 7.391 0.144 RESID 44 (I): N 128.214 128.214 130.021 -1.807 RESID 44 (I): HA 4.118 4.118 4.276 -0.158 RESID 44 (I): H 8.902 8.902 8.677 0.225 RESID 45 (C): N 123.076 123.076 125.431 -2.355 RESID 45 (C): HA 5.191 5.191 4.514 0.677 RESID 45 (C): H 9.417 9.417 9.232 0.185 RESID 46 (R): N 122.593 122.593 119.406 3.187 RESID 46 (R): HA 4.475 4.475 4.584 -0.109 RESID 46 (R): H 7.611 7.611 7.468 0.143 RESID 47 (I): N 126.701 126.701 123.872 2.829 RESID 47 (I): HA 4.288 4.288 4.282 0.006 RESID 47 (I): H 8.517 8.517 8.502 0.015 RESID 48 (A): N 130.503 130.503 131.013 -0.510 RESID 48 (A): HA 4.323 4.323 4.539 -0.216 RESID 48 (A): H 9.374 9.374 8.385 0.989 RESID 49 (R): N 118.315 118.315 126.292 -7.977 RESID 49 (R): HA 4.398 4.398 4.381 0.017 RESID 49 (R): H 8.331 8.331 9.084 -0.753 RESID 50 (G): N 109.557 109.557 113.788 -4.231 RESID 50 (G): H 8.426 8.426 8.120 0.306 RESID 51 (D): N 120.231 120.231 118.907 1.324 RESID 51 (D): HA 4.659 4.659 4.451 0.208 RESID 51 (D): H 8.610 8.610 6.079 2.531 RESID 52 (W): N 118.920 118.920 120.598 -1.678 RESID 52 (W): HA 4.796 4.796 4.785 0.011 RESID 52 (W): H 7.862 7.862 7.289 0.573 RESID 53 (N): N 116.604 116.604 121.429 -4.825 RESID 53 (N): HA 4.800 4.800 4.909 -0.109 RESID 53 (N): H 8.325 8.325 8.625 -0.300 RESID 54 (D): N 119.405 119.405 122.931 -3.526 RESID 54 (D): HA 4.704 4.704 4.409 0.295 RESID 54 (D): H 8.186 8.186 8.644 -0.458 RESID 55 (D): N 120.911 120.911 120.912 -0.001 RESID 55 (D): HA 5.051 5.051 4.934 0.117 RESID 55 (D): H 8.640 8.640 8.194 0.446 RESID 56 (R): N 119.204 119.204 124.617 -5.413 RESID 56 (R): HA 5.341 5.341 4.607 0.734 RESID 56 (R): H 8.234 8.234 8.000 0.234 RESID 57 (C): N 119.250 119.250 123.366 -4.116 RESID 57 (C): HA 4.884 4.884 4.642 0.242 RESID 57 (C): H 9.344 9.344 8.352 0.992 RESID 58 (T): N 112.882 112.882 113.165 -0.283 RESID 58 (T): HA 4.442 4.442 4.145 0.297 RESID 58 (T): H 10.180 10.180 8.788 1.392 RESID 59 (G): N 111.190 111.190 108.882 2.308 RESID 59 (G): H 8.546 8.546 8.245 0.301 RESID 60 (Q): N 114.377 114.377 119.293 -4.916 RESID 60 (Q): HA 4.298 4.298 3.998 0.300 RESID 60 (Q): H 7.986 7.986 7.577 0.409 RESID 61 (S): N 110.403 110.403 114.589 -4.186 RESID 61 (S): HA 3.880 3.880 4.209 -0.329 RESID 61 (S): H 6.630 6.630 7.246 -0.616 RESID 62 (A): N 125.118 125.118 128.086 -2.968 RESID 62 (A): HA 4.435 4.435 4.528 -0.093 RESID 62 (A): H 9.027 9.027 8.699 0.328 RESID 63 (D): N 116.936 116.936 119.433 -2.497 RESID 63 (D): HA 4.895 4.895 4.749 0.146 RESID 63 (D): H 8.080 8.080 8.081 -0.001 RESID 64 (C): N 121.286 121.286 125.763 -4.477 RESID 64 (C): HA 5.403 5.403 4.479 0.924 RESID 64 (C): H 8.924 8.924 8.263 0.661 RESID 65 (P): HA 4.375 4.375 4.480 -0.105 RESID 66 (R): N 118.950 118.950 117.241 1.709 RESID 66 (R): HA 4.362 4.362 4.120 0.242 RESID 66 (R): H 8.203 8.203 8.124 0.079 RESID 67 (Y): N 123.890 123.890 122.907 0.983 RESID 67 (Y): HA 4.459 4.459 4.506 -0.047 RESID 67 (Y): H 8.650 8.650 7.902 0.748 N HA C CA CB H RESID 3 (E): 5.966 -0.029 ----- ----- ----- 0.350 RESID 4 (C): -0.039 0.208 ----- ----- ----- -0.047 RESID 5 (D): -5.101 0.127 ----- ----- ----- -0.286 RESID 6 (C): -4.761 0.108 ----- ----- ----- -0.878 RESID 7 (S): 2.955 -0.365 ----- ----- ----- 1.233 RESID 8 (S): -1.411 0.226 ----- ----- ----- 0.032 RESID 9 (P): ----- 0.062 ----- ----- ----- ----- RESID 10 (E): -1.438 0.060 ----- ----- ----- 0.386 RESID 11 (N): -0.392 -0.042 ----- ----- ----- -0.230 RESID 12 (P): ----- 0.269 ----- ----- ----- ----- RESID 13 (C): -0.292 0.106 ----- ----- ----- 0.754 RESID 14 (C): -6.324 0.103 ----- ----- ----- 0.105 RESID 15 (D): -4.204 0.118 ----- ----- ----- -0.601 RESID 16 (A): 1.303 0.126 ----- ----- ----- 0.366 RESID 17 (A): -17.142 0.248 ----- ----- ----- 0.421 RESID 18 (T): -7.108 0.051 ----- ----- ----- -0.354 RESID 19 (C): 2.831 0.495 ----- ----- ----- 0.994 RESID 20 (K): -0.440 0.322 ----- ----- ----- 0.570 RESID 21 (L): -1.606 -0.168 ----- ----- ----- 0.675 RESID 22 (R): -3.684 0.139 ----- ----- ----- 0.461 RESID 23 (P): ----- -0.146 ----- ----- ----- ----- RESID 24 (G): 6.680 ----- ----- ----- ----- 0.597 RESID 25 (A): 0.752 0.410 ----- ----- ----- 0.488 RESID 26 (Q): -2.615 0.018 ----- ----- ----- 0.632 RESID 27 (C): -0.134 -0.146 ----- ----- ----- 0.320 RESID 28 (G): -5.430 ----- ----- ----- ----- 0.488 RESID 29 (E): -0.137 0.334 ----- ----- ----- 0.242 RESID 30 (G): -0.223 ----- ----- ----- ----- 0.481 RESID 31 (L): -0.435 -0.062 ----- ----- ----- 0.716 RESID 32 (C): -0.745 0.506 ----- ----- ----- 0.477 RESID 33 (C): -0.247 -0.122 ----- ----- ----- -0.385 RESID 34 (E): -0.190 0.053 ----- ----- ----- 1.365 RESID 35 (Q): 2.515 0.041 ----- ----- ----- 0.320 RESID 36 (C): -7.106 0.582 ----- ----- ----- -0.075 RESID 37 (K): 2.323 0.207 ----- ----- ----- 0.220 RESID 38 (F): 0.090 0.602 ----- ----- ----- -0.155 RESID 39 (S): 0.635 -0.149 ----- ----- ----- -0.235 RESID 40 (R): -0.796 -0.126 ----- ----- ----- -0.015 RESID 41 (A): 1.513 -0.764 ----- ----- ----- 0.388 RESID 42 (G): 0.914 ----- ----- ----- ----- -0.404 RESID 43 (K): 2.009 -0.243 ----- ----- ----- 0.144 RESID 44 (I): -1.807 -0.158 ----- ----- ----- 0.225 RESID 45 (C): -2.355 0.677 ----- ----- ----- 0.185 RESID 46 (R): 3.187 -0.109 ----- ----- ----- 0.143 RESID 47 (I): 2.829 0.006 ----- ----- ----- 0.015 RESID 48 (A): -0.510 -0.216 ----- ----- ----- 0.989 RESID 49 (R): -7.977 0.017 ----- ----- ----- -0.753 RESID 50 (G): -4.231 ----- ----- ----- ----- 0.306 RESID 51 (D): 1.324 0.208 ----- ----- ----- 2.531 RESID 52 (W): -1.678 0.011 ----- ----- ----- 0.573 RESID 53 (N): -4.825 -0.109 ----- ----- ----- -0.300 RESID 54 (D): -3.526 0.295 ----- ----- ----- -0.458 RESID 55 (D): -0.001 0.117 ----- ----- ----- 0.446 RESID 56 (R): -5.413 0.734 ----- ----- ----- 0.234 RESID 57 (C): -4.116 0.242 ----- ----- ----- 0.992 RESID 58 (T): -0.283 0.297 ----- ----- ----- 1.392 RESID 59 (G): 2.308 ----- ----- ----- ----- 0.301 RESID 60 (Q): -4.916 0.300 ----- ----- ----- 0.409 RESID 61 (S): -4.186 -0.329 ----- ----- ----- -0.616 RESID 62 (A): -2.968 -0.093 ----- ----- ----- 0.328 RESID 63 (D): -2.497 0.146 ----- ----- ----- -0.001 RESID 64 (C): -4.477 0.924 ----- ----- ----- 0.661 RESID 65 (P): ----- -0.105 ----- ----- ----- ----- RESID 66 (R): 1.709 0.242 ----- ----- ----- 0.079 RESID 67 (Y): 0.983 -0.047 ----- ----- ----- 0.748 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 62 Average Difference: 1.383 +/- 3.715 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 71 Average Difference: -0.146 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.632 ppm Count: 62 Average Difference: -0.294 +/- 0.564 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.841 -1.156 RESID 2 (K): H 8.331 8.331 8.115 0.216 RESID 3 (E): N 120.726 120.726 122.966 -2.240 RESID 3 (E): HA 4.322 4.322 4.514 -0.192 RESID 3 (E): H 8.659 8.659 8.661 -0.002 RESID 4 (C): N 119.143 119.143 120.924 -1.781 RESID 4 (C): HA 4.975 4.975 4.905 0.070 RESID 4 (C): H 8.116 8.116 8.187 -0.071 RESID 5 (D): N 119.126 119.126 122.710 -3.584 RESID 5 (D): HA 4.817 4.817 4.680 0.137 RESID 5 (D): H 8.776 8.776 8.431 0.345 RESID 6 (C): N 112.124 112.124 116.048 -3.924 RESID 6 (C): HA 4.931 4.931 4.769 0.162 RESID 6 (C): H 6.975 6.975 7.302 -0.327 RESID 7 (S): N 118.845 118.845 117.119 1.726 RESID 7 (S): HA 4.226 4.226 4.526 -0.300 RESID 7 (S): H 9.659 9.659 8.704 0.955 RESID 8 (S): N 115.212 115.212 117.641 -2.429 RESID 8 (S): HA 5.137 5.137 4.907 0.230 RESID 8 (S): H 7.862 7.862 7.650 0.212 RESID 9 (P): HA 4.559 4.559 4.524 0.035 RESID 10 (E): N 116.255 116.255 116.179 0.076 RESID 10 (E): HA 4.294 4.294 4.389 -0.095 RESID 10 (E): H 8.244 8.244 8.049 0.195 RESID 11 (N): N 120.176 120.176 119.959 0.217 RESID 11 (N): HA 4.794 4.794 4.774 0.020 RESID 11 (N): H 7.260 7.260 7.529 -0.269 RESID 12 (P): HA 4.704 4.704 4.432 0.272 RESID 13 (C): N 117.315 117.315 117.594 -0.279 RESID 13 (C): HA 4.648 4.648 4.540 0.108 RESID 13 (C): H 8.931 8.931 8.529 0.402 RESID 14 (C): N 111.828 111.828 116.526 -4.698 RESID 14 (C): HA 5.056 5.056 4.581 0.475 RESID 14 (C): H 7.543 7.543 7.778 -0.235 RESID 15 (D): N 120.797 120.797 121.445 -0.648 RESID 15 (D): HA 4.570 4.570 4.881 -0.311 RESID 15 (D): H 8.212 8.212 8.739 -0.527 RESID 16 (A): N 130.631 130.631 127.890 2.741 RESID 16 (A): HA 4.148 4.148 4.111 0.037 RESID 16 (A): H 8.996 8.996 8.641 0.355 RESID 17 (A): N 104.931 104.931 122.410 -17.479 RESID 17 (A): HA 4.361 4.361 4.006 0.355 RESID 17 (A): H 8.669 8.669 8.541 0.128 RESID 18 (T): N 104.831 104.831 107.701 -2.870 RESID 18 (T): HA 4.445 4.445 4.229 0.216 RESID 18 (T): H 7.743 7.743 7.823 -0.080 RESID 19 (C): N 118.516 118.516 120.343 -1.827 RESID 19 (C): HA 4.642 4.642 4.138 0.504 RESID 19 (C): H 8.601 8.601 7.672 0.929 RESID 20 (K): N 117.755 117.755 117.244 0.511 RESID 20 (K): HA 4.945 4.945 4.634 0.311 RESID 20 (K): H 7.964 7.964 7.567 0.397 RESID 21 (L): N 119.922 119.922 121.962 -2.040 RESID 21 (L): HA 4.285 4.285 4.276 0.009 RESID 21 (L): H 9.211 9.211 8.782 0.429 RESID 22 (R): N 121.994 121.994 125.429 -3.435 RESID 22 (R): HA 4.448 4.448 4.365 0.083 RESID 22 (R): H 8.490 8.490 8.017 0.473 RESID 23 (P): HA 4.389 4.389 4.566 -0.177 RESID 24 (G): N 113.118 113.118 106.021 7.097 RESID 24 (G): H 8.830 8.830 8.257 0.573 RESID 25 (A): N 122.763 122.763 120.948 1.815 RESID 25 (A): HA 4.540 4.540 4.219 0.321 RESID 25 (A): H 7.942 7.942 7.345 0.597 RESID 26 (Q): N 117.396 117.396 119.990 -2.594 RESID 26 (Q): HA 4.113 4.113 4.026 0.087 RESID 26 (Q): H 8.827 8.827 8.487 0.340 RESID 27 (C): N 112.799 112.799 116.428 -3.629 RESID 27 (C): HA 4.555 4.555 4.676 -0.121 RESID 27 (C): H 7.805 7.805 7.390 0.415 RESID 28 (G): N 104.351 104.351 110.840 -6.489 RESID 28 (G): H 9.163 9.163 8.997 0.166 RESID 29 (E): N 117.534 117.534 117.389 0.145 RESID 29 (E): HA 4.782 4.782 4.489 0.293 RESID 29 (E): H 7.844 7.844 7.638 0.206 RESID 30 (G): N 107.933 107.933 108.052 -0.119 RESID 30 (G): H 8.391 8.391 7.918 0.473 RESID 31 (L): N 120.439 120.439 121.051 -0.612 RESID 31 (L): HA 4.354 4.354 4.254 0.100 RESID 31 (L): H 8.960 8.960 8.429 0.531 RESID 32 (C): N 114.457 114.457 119.285 -4.828 RESID 32 (C): HA 5.108 5.108 4.589 0.519 RESID 32 (C): H 8.467 8.467 8.713 -0.246 RESID 33 (C): N 120.753 120.753 122.083 -1.330 RESID 33 (C): HA 5.291 5.291 5.598 -0.307 RESID 33 (C): H 7.365 7.365 8.175 -0.810 RESID 34 (E): N 128.062 128.062 124.841 3.221 RESID 34 (E): HA 4.682 4.682 4.430 0.252 RESID 34 (E): H 9.742 9.742 8.363 1.379 RESID 35 (Q): N 124.793 124.793 125.411 -0.618 RESID 35 (Q): HA 3.999 3.999 4.033 -0.034 RESID 35 (Q): H 9.453 9.453 9.024 0.429 RESID 36 (C): N 104.799 104.799 114.508 -9.709 RESID 36 (C): HA 4.801 4.801 4.321 0.480 RESID 36 (C): H 8.492 8.492 8.567 -0.075 RESID 37 (K): N 120.580 120.580 117.727 2.853 RESID 37 (K): HA 4.703 4.703 4.528 0.175 RESID 37 (K): H 8.024 8.024 7.164 0.860 RESID 38 (F): N 119.267 119.267 119.889 -0.622 RESID 38 (F): HA 5.141 5.141 4.977 0.164 RESID 38 (F): H 8.276 8.276 8.574 -0.298 RESID 39 (S): N 120.055 120.055 121.980 -1.925 RESID 39 (S): HA 4.274 4.274 4.378 -0.104 RESID 39 (S): H 9.044 9.044 8.816 0.228 RESID 40 (R): N 121.118 121.118 119.307 1.811 RESID 40 (R): HA 4.101 4.101 4.468 -0.367 RESID 40 (R): H 8.573 8.573 8.213 0.360 RESID 41 (A): N 123.139 123.139 122.278 0.861 RESID 41 (A): HA 3.724 3.724 4.491 -0.767 RESID 41 (A): H 8.501 8.501 8.140 0.361 RESID 42 (G): N 109.789 109.789 108.211 1.578 RESID 42 (G): H 8.619 8.619 8.751 -0.132 RESID 43 (K): N 122.160 122.160 120.729 1.431 RESID 43 (K): HA 4.149 4.149 4.517 -0.368 RESID 43 (K): H 7.535 7.535 7.291 0.244 RESID 44 (I): N 128.214 128.214 129.330 -1.116 RESID 44 (I): HA 4.118 4.118 4.305 -0.187 RESID 44 (I): H 8.902 8.902 8.753 0.149 RESID 45 (C): N 123.076 123.076 123.818 -0.742 RESID 45 (C): HA 5.191 5.191 4.529 0.662 RESID 45 (C): H 9.417 9.417 8.496 0.921 RESID 46 (R): N 122.593 122.593 118.113 4.480 RESID 46 (R): HA 4.475 4.475 4.551 -0.076 RESID 46 (R): H 7.611 7.611 7.340 0.271 RESID 47 (I): N 126.701 126.701 122.090 4.611 RESID 47 (I): HA 4.288 4.288 4.395 -0.107 RESID 47 (I): H 8.517 8.517 8.542 -0.025 RESID 48 (A): N 130.503 130.503 130.826 -0.323 RESID 48 (A): HA 4.323 4.323 4.396 -0.073 RESID 48 (A): H 9.374 9.374 8.247 1.127 RESID 49 (R): N 118.315 118.315 122.022 -3.707 RESID 49 (R): HA 4.398 4.398 4.551 -0.153 RESID 49 (R): H 8.331 8.331 8.885 -0.554 RESID 50 (G): N 109.557 109.557 113.033 -3.476 RESID 50 (G): H 8.426 8.426 8.476 -0.050 RESID 51 (D): N 120.231 120.231 119.770 0.461 RESID 51 (D): HA 4.659 4.659 4.590 0.069 RESID 51 (D): H 8.610 8.610 6.988 1.622 RESID 52 (W): N 118.920 118.920 120.262 -1.342 RESID 52 (W): HA 4.796 4.796 5.077 -0.281 RESID 52 (W): H 7.862 7.862 7.063 0.799 RESID 53 (N): N 116.604 116.604 119.892 -3.288 RESID 53 (N): HA 4.800 4.800 4.748 0.052 RESID 53 (N): H 8.325 8.325 8.489 -0.164 RESID 54 (D): N 119.405 119.405 119.568 -0.163 RESID 54 (D): HA 4.704 4.704 4.745 -0.041 RESID 54 (D): H 8.186 8.186 8.453 -0.267 RESID 55 (D): N 120.911 120.911 120.499 0.412 RESID 55 (D): HA 5.051 5.051 5.029 0.022 RESID 55 (D): H 8.640 8.640 8.232 0.408 RESID 56 (R): N 119.204 119.204 123.131 -3.927 RESID 56 (R): HA 5.341 5.341 5.002 0.339 RESID 56 (R): H 8.234 8.234 8.385 -0.151 RESID 57 (C): N 119.250 119.250 124.289 -5.039 RESID 57 (C): HA 4.884 4.884 4.350 0.534 RESID 57 (C): H 9.344 9.344 8.870 0.474 RESID 58 (T): N 112.882 112.882 112.402 0.480 RESID 58 (T): HA 4.442 4.442 4.264 0.178 RESID 58 (T): H 10.180 10.180 8.823 1.357 RESID 59 (G): N 111.190 111.190 109.961 1.229 RESID 59 (G): H 8.546 8.546 7.873 0.673 RESID 60 (Q): N 114.377 114.377 118.868 -4.491 RESID 60 (Q): HA 4.298 4.298 4.628 -0.330 RESID 60 (Q): H 7.986 7.986 7.704 0.282 RESID 61 (S): N 110.403 110.403 115.773 -5.370 RESID 61 (S): HA 3.880 3.880 4.207 -0.327 RESID 61 (S): H 6.630 6.630 7.321 -0.691 RESID 62 (A): N 125.118 125.118 127.228 -2.110 RESID 62 (A): HA 4.435 4.435 4.079 0.356 RESID 62 (A): H 9.027 9.027 8.000 1.027 RESID 63 (D): N 116.936 116.936 116.031 0.905 RESID 63 (D): HA 4.895 4.895 4.661 0.234 RESID 63 (D): H 8.080 8.080 7.923 0.157 RESID 64 (C): N 121.286 121.286 119.141 2.145 RESID 64 (C): HA 5.403 5.403 4.712 0.691 RESID 64 (C): H 8.924 8.924 8.289 0.635 RESID 65 (P): HA 4.375 4.375 4.384 -0.009 RESID 66 (R): N 118.950 118.950 119.634 -0.684 RESID 66 (R): HA 4.362 4.362 4.152 0.210 RESID 66 (R): H 8.203 8.203 8.037 0.166 RESID 67 (Y): N 123.890 123.890 119.080 4.810 RESID 67 (Y): HA 4.459 4.459 4.438 0.021 RESID 67 (Y): H 8.650 8.650 8.383 0.267 N HA C CA CB H RESID 3 (E): -2.240 -0.192 ----- ----- ----- -0.002 RESID 4 (C): -1.781 0.070 ----- ----- ----- -0.071 RESID 5 (D): -3.584 0.137 ----- ----- ----- 0.345 RESID 6 (C): -3.924 0.162 ----- ----- ----- -0.327 RESID 7 (S): 1.726 -0.300 ----- ----- ----- 0.955 RESID 8 (S): -2.429 0.230 ----- ----- ----- 0.212 RESID 9 (P): ----- 0.035 ----- ----- ----- ----- RESID 10 (E): 0.076 -0.095 ----- ----- ----- 0.195 RESID 11 (N): 0.217 0.020 ----- ----- ----- -0.269 RESID 12 (P): ----- 0.272 ----- ----- ----- ----- RESID 13 (C): -0.279 0.108 ----- ----- ----- 0.402 RESID 14 (C): -4.698 0.475 ----- ----- ----- -0.235 RESID 15 (D): -0.648 -0.311 ----- ----- ----- -0.527 RESID 16 (A): 2.741 0.037 ----- ----- ----- 0.355 RESID 17 (A): -17.479 0.355 ----- ----- ----- 0.128 RESID 18 (T): -2.870 0.216 ----- ----- ----- -0.080 RESID 19 (C): -1.827 0.504 ----- ----- ----- 0.929 RESID 20 (K): 0.511 0.311 ----- ----- ----- 0.397 RESID 21 (L): -2.040 0.009 ----- ----- ----- 0.429 RESID 22 (R): -3.435 0.083 ----- ----- ----- 0.473 RESID 23 (P): ----- -0.177 ----- ----- ----- ----- RESID 24 (G): 7.097 ----- ----- ----- ----- 0.573 RESID 25 (A): 1.815 0.321 ----- ----- ----- 0.597 RESID 26 (Q): -2.594 0.087 ----- ----- ----- 0.340 RESID 27 (C): -3.629 -0.121 ----- ----- ----- 0.415 RESID 28 (G): -6.489 ----- ----- ----- ----- 0.166 RESID 29 (E): 0.145 0.293 ----- ----- ----- 0.206 RESID 30 (G): -0.119 ----- ----- ----- ----- 0.473 RESID 31 (L): -0.612 0.100 ----- ----- ----- 0.531 RESID 32 (C): -4.828 0.519 ----- ----- ----- -0.246 RESID 33 (C): -1.330 -0.307 ----- ----- ----- -0.810 RESID 34 (E): 3.221 0.252 ----- ----- ----- 1.379 RESID 35 (Q): -0.618 -0.034 ----- ----- ----- 0.429 RESID 36 (C): -9.709 0.480 ----- ----- ----- -0.075 RESID 37 (K): 2.853 0.175 ----- ----- ----- 0.860 RESID 38 (F): -0.622 0.164 ----- ----- ----- -0.298 RESID 39 (S): -1.925 -0.104 ----- ----- ----- 0.228 RESID 40 (R): 1.811 -0.367 ----- ----- ----- 0.360 RESID 41 (A): 0.861 -0.767 ----- ----- ----- 0.361 RESID 42 (G): 1.578 ----- ----- ----- ----- -0.132 RESID 43 (K): 1.431 -0.368 ----- ----- ----- 0.244 RESID 44 (I): -1.116 -0.187 ----- ----- ----- 0.149 RESID 45 (C): -0.742 0.662 ----- ----- ----- 0.921 RESID 46 (R): 4.480 -0.076 ----- ----- ----- 0.271 RESID 47 (I): 4.611 -0.107 ----- ----- ----- -0.025 RESID 48 (A): -0.323 -0.073 ----- ----- ----- 1.127 RESID 49 (R): -3.707 -0.153 ----- ----- ----- -0.554 RESID 50 (G): -3.476 ----- ----- ----- ----- -0.050 RESID 51 (D): 0.461 0.069 ----- ----- ----- 1.622 RESID 52 (W): -1.342 -0.281 ----- ----- ----- 0.799 RESID 53 (N): -3.288 0.052 ----- ----- ----- -0.164 RESID 54 (D): -0.163 -0.041 ----- ----- ----- -0.267 RESID 55 (D): 0.412 0.022 ----- ----- ----- 0.408 RESID 56 (R): -3.927 0.339 ----- ----- ----- -0.151 RESID 57 (C): -5.039 0.534 ----- ----- ----- 0.474 RESID 58 (T): 0.480 0.178 ----- ----- ----- 1.357 RESID 59 (G): 1.229 ----- ----- ----- ----- 0.673 RESID 60 (Q): -4.491 -0.330 ----- ----- ----- 0.282 RESID 61 (S): -5.370 -0.327 ----- ----- ----- -0.691 RESID 62 (A): -2.110 0.356 ----- ----- ----- 1.027 RESID 63 (D): 0.905 0.234 ----- ----- ----- 0.157 RESID 64 (C): 2.145 0.691 ----- ----- ----- 0.635 RESID 65 (P): ----- -0.009 ----- ----- ----- ----- RESID 66 (R): -0.684 0.210 ----- ----- ----- 0.166 RESID 67 (Y): 4.810 0.021 ----- ----- ----- 0.267 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 62 Average Difference: 1.146 +/- 3.628 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 71 Average Difference: -0.113 +/- 0.326 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: 0.564 ppm Count: 62 Average Difference: -0.283 +/- 0.492 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.075 -0.390 RESID 2 (K): H 8.331 8.331 8.302 0.029 RESID 3 (E): N 120.726 120.726 117.994 2.732 RESID 3 (E): HA 4.322 4.322 4.328 -0.006 RESID 3 (E): H 8.659 8.659 8.565 0.094 RESID 4 (C): N 119.143 119.143 119.482 -0.339 RESID 4 (C): HA 4.975 4.975 4.625 0.350 RESID 4 (C): H 8.116 8.116 7.771 0.345 RESID 5 (D): N 119.126 119.126 124.414 -5.288 RESID 5 (D): HA 4.817 4.817 4.977 -0.160 RESID 5 (D): H 8.776 8.776 9.312 -0.536 RESID 6 (C): N 112.124 112.124 117.118 -4.994 RESID 6 (C): HA 4.931 4.931 4.752 0.179 RESID 6 (C): H 6.975 6.975 7.626 -0.651 RESID 7 (S): N 118.845 118.845 117.705 1.140 RESID 7 (S): HA 4.226 4.226 4.551 -0.325 RESID 7 (S): H 9.659 9.659 8.609 1.050 RESID 8 (S): N 115.212 115.212 117.075 -1.863 RESID 8 (S): HA 5.137 5.137 4.877 0.260 RESID 8 (S): H 7.862 7.862 7.517 0.345 RESID 9 (P): HA 4.559 4.559 4.536 0.023 RESID 10 (E): N 116.255 116.255 115.794 0.461 RESID 10 (E): HA 4.294 4.294 4.191 0.103 RESID 10 (E): H 8.244 8.244 8.424 -0.180 RESID 11 (N): N 120.176 120.176 120.275 -0.099 RESID 11 (N): HA 4.794 4.794 4.903 -0.109 RESID 11 (N): H 7.260 7.260 7.515 -0.255 RESID 12 (P): HA 4.704 4.704 4.493 0.211 RESID 13 (C): N 117.315 117.315 117.268 0.047 RESID 13 (C): HA 4.648 4.648 4.434 0.214 RESID 13 (C): H 8.931 8.931 8.806 0.125 RESID 14 (C): N 111.828 111.828 117.901 -6.073 RESID 14 (C): HA 5.056 5.056 4.985 0.071 RESID 14 (C): H 7.543 7.543 7.448 0.095 RESID 15 (D): N 120.797 120.797 124.748 -3.951 RESID 15 (D): HA 4.570 4.570 4.453 0.117 RESID 15 (D): H 8.212 8.212 8.355 -0.143 RESID 16 (A): N 130.631 130.631 130.200 0.431 RESID 16 (A): HA 4.148 4.148 4.021 0.127 RESID 16 (A): H 8.996 8.996 8.543 0.453 RESID 17 (A): N 104.931 104.931 122.209 -17.278 RESID 17 (A): HA 4.361 4.361 4.038 0.323 RESID 17 (A): H 8.669 8.669 8.182 0.487 RESID 18 (T): N 104.831 104.831 111.156 -6.325 RESID 18 (T): HA 4.445 4.445 4.391 0.054 RESID 18 (T): H 7.743 7.743 7.666 0.077 RESID 19 (C): N 118.516 118.516 119.297 -0.781 RESID 19 (C): HA 4.642 4.642 4.106 0.536 RESID 19 (C): H 8.601 8.601 8.686 -0.085 RESID 20 (K): N 117.755 117.755 117.688 0.067 RESID 20 (K): HA 4.945 4.945 4.685 0.260 RESID 20 (K): H 7.964 7.964 7.489 0.475 RESID 21 (L): N 119.922 119.922 120.684 -0.762 RESID 21 (L): HA 4.285 4.285 4.333 -0.048 RESID 21 (L): H 9.211 9.211 8.549 0.662 RESID 22 (R): N 121.994 121.994 126.670 -4.676 RESID 22 (R): HA 4.448 4.448 4.417 0.031 RESID 22 (R): H 8.490 8.490 8.200 0.290 RESID 23 (P): HA 4.389 4.389 4.542 -0.153 RESID 24 (G): N 113.118 113.118 105.862 7.256 RESID 24 (G): H 8.830 8.830 8.287 0.543 RESID 25 (A): N 122.763 122.763 121.614 1.149 RESID 25 (A): HA 4.540 4.540 4.122 0.418 RESID 25 (A): H 7.942 7.942 7.363 0.579 RESID 26 (Q): N 117.396 117.396 120.494 -3.098 RESID 26 (Q): HA 4.113 4.113 3.947 0.166 RESID 26 (Q): H 8.827 8.827 8.308 0.519 RESID 27 (C): N 112.799 112.799 111.232 1.567 RESID 27 (C): HA 4.555 4.555 4.853 -0.298 RESID 27 (C): H 7.805 7.805 7.357 0.448 RESID 28 (G): N 104.351 104.351 108.920 -4.569 RESID 28 (G): H 9.163 9.163 8.853 0.310 RESID 29 (E): N 117.534 117.534 117.457 0.077 RESID 29 (E): HA 4.782 4.782 4.550 0.232 RESID 29 (E): H 7.844 7.844 7.742 0.102 RESID 30 (G): N 107.933 107.933 107.426 0.507 RESID 30 (G): H 8.391 8.391 7.985 0.406 RESID 31 (L): N 120.439 120.439 120.965 -0.526 RESID 31 (L): HA 4.354 4.354 4.483 -0.129 RESID 31 (L): H 8.960 8.960 8.135 0.825 RESID 32 (C): N 114.457 114.457 117.843 -3.386 RESID 32 (C): HA 5.108 5.108 4.632 0.476 RESID 32 (C): H 8.467 8.467 7.627 0.840 RESID 33 (C): N 120.753 120.753 122.423 -1.670 RESID 33 (C): HA 5.291 5.291 5.035 0.256 RESID 33 (C): H 7.365 7.365 8.274 -0.909 RESID 34 (E): N 128.062 128.062 128.605 -0.543 RESID 34 (E): HA 4.682 4.682 4.584 0.098 RESID 34 (E): H 9.742 9.742 8.691 1.051 RESID 35 (Q): N 124.793 124.793 124.786 0.007 RESID 35 (Q): HA 3.999 3.999 3.972 0.027 RESID 35 (Q): H 9.453 9.453 9.168 0.285 RESID 36 (C): N 104.799 104.799 113.185 -8.386 RESID 36 (C): HA 4.801 4.801 4.153 0.648 RESID 36 (C): H 8.492 8.492 8.561 -0.069 RESID 37 (K): N 120.580 120.580 117.558 3.022 RESID 37 (K): HA 4.703 4.703 4.481 0.222 RESID 37 (K): H 8.024 8.024 7.589 0.435 RESID 38 (F): N 119.267 119.267 119.380 -0.113 RESID 38 (F): HA 5.141 5.141 4.751 0.390 RESID 38 (F): H 8.276 8.276 8.449 -0.173 RESID 39 (S): N 120.055 120.055 119.254 0.801 RESID 39 (S): HA 4.274 4.274 4.435 -0.161 RESID 39 (S): H 9.044 9.044 8.540 0.504 RESID 40 (R): N 121.118 121.118 118.894 2.224 RESID 40 (R): HA 4.101 4.101 4.483 -0.382 RESID 40 (R): H 8.573 8.573 8.264 0.309 RESID 41 (A): N 123.139 123.139 122.186 0.953 RESID 41 (A): HA 3.724 3.724 4.374 -0.650 RESID 41 (A): H 8.501 8.501 8.092 0.409 RESID 42 (G): N 109.789 109.789 107.679 2.110 RESID 42 (G): H 8.619 8.619 8.713 -0.094 RESID 43 (K): N 122.160 122.160 120.634 1.526 RESID 43 (K): HA 4.149 4.149 4.506 -0.357 RESID 43 (K): H 7.535 7.535 7.345 0.190 RESID 44 (I): N 128.214 128.214 129.610 -1.396 RESID 44 (I): HA 4.118 4.118 4.300 -0.182 RESID 44 (I): H 8.902 8.902 8.732 0.170 RESID 45 (C): N 123.076 123.076 124.265 -1.189 RESID 45 (C): HA 5.191 5.191 4.364 0.827 RESID 45 (C): H 9.417 9.417 8.714 0.703 RESID 46 (R): N 122.593 122.593 118.657 3.936 RESID 46 (R): HA 4.475 4.475 4.509 -0.034 RESID 46 (R): H 7.611 7.611 7.439 0.172 RESID 47 (I): N 126.701 126.701 123.927 2.774 RESID 47 (I): HA 4.288 4.288 4.285 0.003 RESID 47 (I): H 8.517 8.517 8.495 0.022 RESID 48 (A): N 130.503 130.503 131.711 -1.208 RESID 48 (A): HA 4.323 4.323 4.349 -0.026 RESID 48 (A): H 9.374 9.374 8.003 1.371 RESID 49 (R): N 118.315 118.315 123.412 -5.097 RESID 49 (R): HA 4.398 4.398 4.620 -0.223 RESID 49 (R): H 8.331 8.331 8.895 -0.564 RESID 50 (G): N 109.557 109.557 113.382 -3.825 RESID 50 (G): H 8.426 8.426 8.475 -0.049 RESID 51 (D): N 120.231 120.231 119.511 0.720 RESID 51 (D): HA 4.659 4.659 4.655 0.004 RESID 51 (D): H 8.610 8.610 6.858 1.752 RESID 52 (W): N 118.920 118.920 119.103 -0.183 RESID 52 (W): HA 4.796 4.796 5.057 -0.261 RESID 52 (W): H 7.862 7.862 7.030 0.832 RESID 53 (N): N 116.604 116.604 119.999 -3.395 RESID 53 (N): HA 4.800 4.800 4.867 -0.067 RESID 53 (N): H 8.325 8.325 8.550 -0.225 RESID 54 (D): N 119.405 119.405 120.739 -1.334 RESID 54 (D): HA 4.704 4.704 4.731 -0.027 RESID 54 (D): H 8.186 8.186 8.394 -0.208 RESID 55 (D): N 120.911 120.911 120.572 0.339 RESID 55 (D): HA 5.051 5.051 4.938 0.113 RESID 55 (D): H 8.640 8.640 8.339 0.301 RESID 56 (R): N 119.204 119.204 122.501 -3.297 RESID 56 (R): HA 5.341 5.341 4.937 0.404 RESID 56 (R): H 8.234 8.234 8.486 -0.252 RESID 57 (C): N 119.250 119.250 124.561 -5.311 RESID 57 (C): HA 4.884 4.884 4.428 0.456 RESID 57 (C): H 9.344 9.344 8.774 0.570 RESID 58 (T): N 112.882 112.882 112.990 -0.108 RESID 58 (T): HA 4.442 4.442 4.267 0.175 RESID 58 (T): H 10.180 10.180 8.761 1.419 RESID 59 (G): N 111.190 111.190 109.736 1.454 RESID 59 (G): H 8.546 8.546 8.055 0.491 RESID 60 (Q): N 114.377 114.377 116.711 -2.334 RESID 60 (Q): HA 4.298 4.298 4.232 0.066 RESID 60 (Q): H 7.986 7.986 7.601 0.385 RESID 61 (S): N 110.403 110.403 116.326 -5.923 RESID 61 (S): HA 3.880 3.880 3.931 -0.051 RESID 61 (S): H 6.630 6.630 7.249 -0.619 RESID 62 (A): N 125.118 125.118 128.575 -3.457 RESID 62 (A): HA 4.435 4.435 4.354 0.081 RESID 62 (A): H 9.027 9.027 8.431 0.596 RESID 63 (D): N 116.936 116.936 119.305 -2.369 RESID 63 (D): HA 4.895 4.895 4.676 0.219 RESID 63 (D): H 8.080 8.080 7.947 0.133 RESID 64 (C): N 121.286 121.286 125.012 -3.726 RESID 64 (C): HA 5.403 5.403 4.501 0.902 RESID 64 (C): H 8.924 8.924 8.421 0.503 RESID 65 (P): HA 4.375 4.375 4.452 -0.077 RESID 66 (R): N 118.950 118.950 117.993 0.957 RESID 66 (R): HA 4.362 4.362 4.259 0.103 RESID 66 (R): H 8.203 8.203 8.114 0.089 RESID 67 (Y): N 123.890 123.890 119.063 4.827 RESID 67 (Y): HA 4.459 4.459 4.181 0.278 RESID 67 (Y): H 8.650 8.650 8.596 0.054 N HA C CA CB H RESID 3 (E): 2.732 -0.006 ----- ----- ----- 0.094 RESID 4 (C): -0.339 0.350 ----- ----- ----- 0.345 RESID 5 (D): -5.288 -0.160 ----- ----- ----- -0.536 RESID 6 (C): -4.994 0.179 ----- ----- ----- -0.651 RESID 7 (S): 1.140 -0.325 ----- ----- ----- 1.050 RESID 8 (S): -1.863 0.260 ----- ----- ----- 0.345 RESID 9 (P): ----- 0.023 ----- ----- ----- ----- RESID 10 (E): 0.461 0.103 ----- ----- ----- -0.180 RESID 11 (N): -0.099 -0.109 ----- ----- ----- -0.255 RESID 12 (P): ----- 0.211 ----- ----- ----- ----- RESID 13 (C): 0.047 0.214 ----- ----- ----- 0.125 RESID 14 (C): -6.073 0.071 ----- ----- ----- 0.095 RESID 15 (D): -3.951 0.117 ----- ----- ----- -0.143 RESID 16 (A): 0.431 0.127 ----- ----- ----- 0.453 RESID 17 (A): -17.278 0.323 ----- ----- ----- 0.487 RESID 18 (T): -6.325 0.054 ----- ----- ----- 0.077 RESID 19 (C): -0.781 0.536 ----- ----- ----- -0.085 RESID 20 (K): 0.067 0.260 ----- ----- ----- 0.475 RESID 21 (L): -0.762 -0.048 ----- ----- ----- 0.662 RESID 22 (R): -4.676 0.031 ----- ----- ----- 0.290 RESID 23 (P): ----- -0.153 ----- ----- ----- ----- RESID 24 (G): 7.256 ----- ----- ----- ----- 0.543 RESID 25 (A): 1.149 0.418 ----- ----- ----- 0.579 RESID 26 (Q): -3.098 0.166 ----- ----- ----- 0.519 RESID 27 (C): 1.567 -0.298 ----- ----- ----- 0.448 RESID 28 (G): -4.569 ----- ----- ----- ----- 0.310 RESID 29 (E): 0.077 0.232 ----- ----- ----- 0.102 RESID 30 (G): 0.507 ----- ----- ----- ----- 0.406 RESID 31 (L): -0.526 -0.129 ----- ----- ----- 0.825 RESID 32 (C): -3.386 0.476 ----- ----- ----- 0.840 RESID 33 (C): -1.670 0.256 ----- ----- ----- -0.909 RESID 34 (E): -0.543 0.098 ----- ----- ----- 1.051 RESID 35 (Q): 0.007 0.027 ----- ----- ----- 0.285 RESID 36 (C): -8.386 0.648 ----- ----- ----- -0.069 RESID 37 (K): 3.022 0.222 ----- ----- ----- 0.435 RESID 38 (F): -0.113 0.390 ----- ----- ----- -0.173 RESID 39 (S): 0.801 -0.161 ----- ----- ----- 0.504 RESID 40 (R): 2.224 -0.382 ----- ----- ----- 0.309 RESID 41 (A): 0.953 -0.650 ----- ----- ----- 0.409 RESID 42 (G): 2.110 ----- ----- ----- ----- -0.094 RESID 43 (K): 1.526 -0.357 ----- ----- ----- 0.190 RESID 44 (I): -1.396 -0.182 ----- ----- ----- 0.170 RESID 45 (C): -1.189 0.827 ----- ----- ----- 0.703 RESID 46 (R): 3.936 -0.034 ----- ----- ----- 0.172 RESID 47 (I): 2.774 0.003 ----- ----- ----- 0.022 RESID 48 (A): -1.208 -0.026 ----- ----- ----- 1.371 RESID 49 (R): -5.097 -0.223 ----- ----- ----- -0.564 RESID 50 (G): -3.825 ----- ----- ----- ----- -0.049 RESID 51 (D): 0.720 0.004 ----- ----- ----- 1.752 RESID 52 (W): -0.183 -0.261 ----- ----- ----- 0.832 RESID 53 (N): -3.395 -0.067 ----- ----- ----- -0.225 RESID 54 (D): -1.334 -0.027 ----- ----- ----- -0.208 RESID 55 (D): 0.339 0.113 ----- ----- ----- 0.301 RESID 56 (R): -3.297 0.404 ----- ----- ----- -0.252 RESID 57 (C): -5.311 0.456 ----- ----- ----- 0.570 RESID 58 (T): -0.108 0.175 ----- ----- ----- 1.419 RESID 59 (G): 1.454 ----- ----- ----- ----- 0.491 RESID 60 (Q): -2.334 0.066 ----- ----- ----- 0.385 RESID 61 (S): -5.923 -0.051 ----- ----- ----- -0.619 RESID 62 (A): -3.457 0.081 ----- ----- ----- 0.596 RESID 63 (D): -2.369 0.219 ----- ----- ----- 0.133 RESID 64 (C): -3.726 0.902 ----- ----- ----- 0.503 RESID 65 (P): ----- -0.077 ----- ----- ----- ----- RESID 66 (R): 0.957 0.103 ----- ----- ----- 0.089 RESID 67 (Y): 4.827 0.278 ----- ----- ----- 0.054 DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 62 Average Difference: 1.261 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 71 Average Difference: -0.137 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.560 ppm Count: 62 Average Difference: -0.272 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 121.691 -1.006 RESID 2 (K): H 8.331 8.331 8.273 0.058 RESID 3 (E): N 120.726 120.726 116.988 3.738 RESID 3 (E): HA 4.322 4.322 4.424 -0.102 RESID 3 (E): H 8.659 8.659 8.517 0.142 RESID 4 (C): N 119.143 119.143 121.068 -1.925 RESID 4 (C): HA 4.975 4.975 4.829 0.146 RESID 4 (C): H 8.116 8.116 7.986 0.130 RESID 5 (D): N 119.126 119.126 123.875 -4.749 RESID 5 (D): HA 4.817 4.817 4.746 0.071 RESID 5 (D): H 8.776 8.776 8.929 -0.153 RESID 6 (C): N 112.124 112.124 112.554 -0.430 RESID 6 (C): HA 4.931 4.931 4.900 0.031 RESID 6 (C): H 6.975 6.975 7.399 -0.424 RESID 7 (S): N 118.845 118.845 115.313 3.532 RESID 7 (S): HA 4.226 4.226 4.500 -0.274 RESID 7 (S): H 9.659 9.659 9.732 -0.073 RESID 8 (S): N 115.212 115.212 119.293 -4.081 RESID 8 (S): HA 5.137 5.137 4.864 0.273 RESID 8 (S): H 7.862 7.862 7.785 0.077 RESID 9 (P): HA 4.559 4.559 4.501 0.058 RESID 10 (E): N 116.255 116.255 116.594 -0.339 RESID 10 (E): HA 4.294 4.294 4.420 -0.126 RESID 10 (E): H 8.244 8.244 8.003 0.241 RESID 11 (N): N 120.176 120.176 119.320 0.856 RESID 11 (N): HA 4.794 4.794 4.815 -0.021 RESID 11 (N): H 7.260 7.260 7.463 -0.203 RESID 12 (P): HA 4.704 4.704 4.502 0.202 RESID 13 (C): N 117.315 117.315 117.475 -0.160 RESID 13 (C): HA 4.648 4.648 4.429 0.219 RESID 13 (C): H 8.931 8.931 7.947 0.984 RESID 14 (C): N 111.828 111.828 118.745 -6.917 RESID 14 (C): HA 5.056 5.056 4.747 0.309 RESID 14 (C): H 7.543 7.543 8.131 -0.588 RESID 15 (D): N 120.797 120.797 127.050 -6.253 RESID 15 (D): HA 4.570 4.570 4.542 0.028 RESID 15 (D): H 8.212 8.212 8.941 -0.729 RESID 16 (A): N 130.631 130.631 129.359 1.272 RESID 16 (A): HA 4.148 4.148 4.081 0.067 RESID 16 (A): H 8.996 8.996 8.572 0.424 RESID 17 (A): N 104.931 104.931 122.822 -17.891 RESID 17 (A): HA 4.361 4.361 4.088 0.273 RESID 17 (A): H 8.669 8.669 8.482 0.187 RESID 18 (T): N 104.831 104.831 109.389 -4.558 RESID 18 (T): HA 4.445 4.445 4.273 0.172 RESID 18 (T): H 7.743 7.743 7.937 -0.194 RESID 19 (C): N 118.516 118.516 120.642 -2.126 RESID 19 (C): HA 4.642 4.642 4.128 0.514 RESID 19 (C): H 8.601 8.601 7.960 0.641 RESID 20 (K): N 117.755 117.755 117.002 0.753 RESID 20 (K): HA 4.945 4.945 4.708 0.237 RESID 20 (K): H 7.964 7.964 7.521 0.443 RESID 21 (L): N 119.922 119.922 121.324 -1.402 RESID 21 (L): HA 4.285 4.285 4.374 -0.089 RESID 21 (L): H 9.211 9.211 8.610 0.601 RESID 22 (R): N 121.994 121.994 126.644 -4.650 RESID 22 (R): HA 4.448 4.448 4.410 0.038 RESID 22 (R): H 8.490 8.490 8.062 0.428 RESID 23 (P): HA 4.389 4.389 4.528 -0.139 RESID 24 (G): N 113.118 113.118 106.564 6.554 RESID 24 (G): H 8.830 8.830 8.349 0.481 RESID 25 (A): N 122.763 122.763 121.810 0.953 RESID 25 (A): HA 4.540 4.540 4.205 0.335 RESID 25 (A): H 7.942 7.942 7.437 0.505 RESID 26 (Q): N 117.396 117.396 120.105 -2.709 RESID 26 (Q): HA 4.113 4.113 4.183 -0.070 RESID 26 (Q): H 8.827 8.827 8.505 0.322 RESID 27 (C): N 112.799 112.799 111.960 0.839 RESID 27 (C): HA 4.555 4.555 4.914 -0.359 RESID 27 (C): H 7.805 7.805 7.194 0.611 RESID 28 (G): N 104.351 104.351 108.699 -4.348 RESID 28 (G): H 9.163 9.163 8.595 0.568 RESID 29 (E): N 117.534 117.534 119.365 -1.831 RESID 29 (E): HA 4.782 4.782 4.578 0.204 RESID 29 (E): H 7.844 7.844 7.434 0.410 RESID 30 (G): N 107.933 107.933 109.798 -1.865 RESID 30 (G): H 8.391 8.391 8.276 0.115 RESID 31 (L): N 120.439 120.439 120.730 -0.291 RESID 31 (L): HA 4.354 4.354 4.598 -0.244 RESID 31 (L): H 8.960 8.960 8.570 0.390 RESID 32 (C): N 114.457 114.457 117.756 -3.299 RESID 32 (C): HA 5.108 5.108 4.626 0.482 RESID 32 (C): H 8.467 8.467 7.574 0.893 RESID 33 (C): N 120.753 120.753 122.710 -1.957 RESID 33 (C): HA 5.291 5.291 5.116 0.175 RESID 33 (C): H 7.365 7.365 8.211 -0.846 RESID 34 (E): N 128.062 128.062 127.946 0.116 RESID 34 (E): HA 4.682 4.682 4.505 0.177 RESID 34 (E): H 9.742 9.742 8.195 1.547 RESID 35 (Q): N 124.793 124.793 122.227 2.566 RESID 35 (Q): HA 3.999 3.999 3.929 0.070 RESID 35 (Q): H 9.453 9.453 9.182 0.271 RESID 36 (C): N 104.799 104.799 112.597 -7.798 RESID 36 (C): HA 4.801 4.801 4.143 0.658 RESID 36 (C): H 8.492 8.492 8.426 0.066 RESID 37 (K): N 120.580 120.580 117.775 2.805 RESID 37 (K): HA 4.703 4.703 4.447 0.256 RESID 37 (K): H 8.024 8.024 7.335 0.689 RESID 38 (F): N 119.267 119.267 120.660 -1.393 RESID 38 (F): HA 5.141 5.141 4.560 0.581 RESID 38 (F): H 8.276 8.276 8.484 -0.208 RESID 39 (S): N 120.055 120.055 120.174 -0.119 RESID 39 (S): HA 4.274 4.274 4.390 -0.116 RESID 39 (S): H 9.044 9.044 8.546 0.498 RESID 40 (R): N 121.118 121.118 120.467 0.651 RESID 40 (R): HA 4.101 4.101 4.286 -0.185 RESID 40 (R): H 8.573 8.573 8.372 0.201 RESID 41 (A): N 123.139 123.139 121.585 1.554 RESID 41 (A): HA 3.724 3.724 4.742 -1.018 RESID 41 (A): H 8.501 8.501 8.006 0.495 RESID 42 (G): N 109.789 109.789 107.933 1.856 RESID 42 (G): H 8.619 8.619 8.452 0.167 RESID 43 (K): N 122.160 122.160 120.641 1.519 RESID 43 (K): HA 4.149 4.149 4.539 -0.390 RESID 43 (K): H 7.535 7.535 7.346 0.189 RESID 44 (I): N 128.214 128.214 128.268 -0.054 RESID 44 (I): HA 4.118 4.118 4.382 -0.264 RESID 44 (I): H 8.902 8.902 8.780 0.122 RESID 45 (C): N 123.076 123.076 125.442 -2.366 RESID 45 (C): HA 5.191 5.191 4.623 0.568 RESID 45 (C): H 9.417 9.417 9.276 0.141 RESID 46 (R): N 122.593 122.593 119.563 3.030 RESID 46 (R): HA 4.475 4.475 4.507 -0.032 RESID 46 (R): H 7.611 7.611 7.375 0.236 RESID 47 (I): N 126.701 126.701 119.408 7.293 RESID 47 (I): HA 4.288 4.288 4.432 -0.144 RESID 47 (I): H 8.517 8.517 8.490 0.027 RESID 48 (A): N 130.503 130.503 131.076 -0.573 RESID 48 (A): HA 4.323 4.323 4.974 -0.651 RESID 48 (A): H 9.374 9.374 8.562 0.812 RESID 49 (R): N 118.315 118.315 124.880 -6.565 RESID 49 (R): HA 4.398 4.398 4.303 0.095 RESID 49 (R): H 8.331 8.331 9.104 -0.773 RESID 50 (G): N 109.557 109.557 114.541 -4.984 RESID 50 (G): H 8.426 8.426 8.492 -0.066 RESID 51 (D): N 120.231 120.231 118.861 1.370 RESID 51 (D): HA 4.659 4.659 4.397 0.262 RESID 51 (D): H 8.610 8.610 6.095 2.515 RESID 52 (W): N 118.920 118.920 123.088 -4.168 RESID 52 (W): HA 4.796 4.796 4.769 0.027 RESID 52 (W): H 7.862 7.862 7.594 0.268 RESID 53 (N): N 116.604 116.604 119.758 -3.154 RESID 53 (N): HA 4.800 4.800 4.913 -0.113 RESID 53 (N): H 8.325 8.325 8.577 -0.252 RESID 54 (D): N 119.405 119.405 122.980 -3.575 RESID 54 (D): HA 4.704 4.704 4.702 0.002 RESID 54 (D): H 8.186 8.186 8.398 -0.212 RESID 55 (D): N 120.911 120.911 123.136 -2.225 RESID 55 (D): HA 5.051 5.051 4.790 0.261 RESID 55 (D): H 8.640 8.640 8.634 0.006 RESID 56 (R): N 119.204 119.204 123.433 -4.229 RESID 56 (R): HA 5.341 5.341 4.979 0.362 RESID 56 (R): H 8.234 8.234 8.139 0.095 RESID 57 (C): N 119.250 119.250 124.111 -4.861 RESID 57 (C): HA 4.884 4.884 4.473 0.411 RESID 57 (C): H 9.344 9.344 9.145 0.199 RESID 58 (T): N 112.882 112.882 113.199 -0.317 RESID 58 (T): HA 4.442 4.442 4.152 0.290 RESID 58 (T): H 10.180 10.180 8.819 1.361 RESID 59 (G): N 111.190 111.190 109.265 1.925 RESID 59 (G): H 8.546 8.546 8.482 0.064 RESID 60 (Q): N 114.377 114.377 117.493 -3.116 RESID 60 (Q): HA 4.298 4.298 3.838 0.460 RESID 60 (Q): H 7.986 7.986 7.485 0.501 RESID 61 (S): N 110.403 110.403 115.190 -4.787 RESID 61 (S): HA 3.880 3.880 4.392 -0.512 RESID 61 (S): H 6.630 6.630 7.410 -0.780 RESID 62 (A): N 125.118 125.118 126.027 -0.909 RESID 62 (A): HA 4.435 4.435 4.608 -0.173 RESID 62 (A): H 9.027 9.027 8.814 0.213 RESID 63 (D): N 116.936 116.936 119.141 -2.205 RESID 63 (D): HA 4.895 4.895 4.850 0.045 RESID 63 (D): H 8.080 8.080 8.300 -0.220 RESID 64 (C): N 121.286 121.286 122.183 -0.897 RESID 64 (C): HA 5.403 5.403 4.460 0.943 RESID 64 (C): H 8.924 8.924 8.156 0.768 RESID 65 (P): HA 4.375 4.375 4.495 -0.120 RESID 66 (R): N 118.950 118.950 116.304 2.646 RESID 66 (R): HA 4.362 4.362 4.350 0.012 RESID 66 (R): H 8.203 8.203 8.180 0.023 RESID 67 (Y): N 123.890 123.890 121.453 2.437 RESID 67 (Y): HA 4.459 4.459 4.339 0.120 RESID 67 (Y): H 8.650 8.650 8.414 0.236 N HA C CA CB H RESID 3 (E): 3.738 -0.102 ----- ----- ----- 0.142 RESID 4 (C): -1.925 0.146 ----- ----- ----- 0.130 RESID 5 (D): -4.749 0.071 ----- ----- ----- -0.153 RESID 6 (C): -0.430 0.031 ----- ----- ----- -0.424 RESID 7 (S): 3.532 -0.274 ----- ----- ----- -0.073 RESID 8 (S): -4.081 0.273 ----- ----- ----- 0.077 RESID 9 (P): ----- 0.058 ----- ----- ----- ----- RESID 10 (E): -0.339 -0.126 ----- ----- ----- 0.241 RESID 11 (N): 0.856 -0.021 ----- ----- ----- -0.203 RESID 12 (P): ----- 0.202 ----- ----- ----- ----- RESID 13 (C): -0.160 0.219 ----- ----- ----- 0.984 RESID 14 (C): -6.917 0.309 ----- ----- ----- -0.588 RESID 15 (D): -6.253 0.028 ----- ----- ----- -0.729 RESID 16 (A): 1.272 0.067 ----- ----- ----- 0.424 RESID 17 (A): -17.891 0.273 ----- ----- ----- 0.187 RESID 18 (T): -4.558 0.172 ----- ----- ----- -0.194 RESID 19 (C): -2.126 0.514 ----- ----- ----- 0.641 RESID 20 (K): 0.753 0.237 ----- ----- ----- 0.443 RESID 21 (L): -1.402 -0.089 ----- ----- ----- 0.601 RESID 22 (R): -4.650 0.038 ----- ----- ----- 0.428 RESID 23 (P): ----- -0.139 ----- ----- ----- ----- RESID 24 (G): 6.554 ----- ----- ----- ----- 0.481 RESID 25 (A): 0.953 0.335 ----- ----- ----- 0.505 RESID 26 (Q): -2.709 -0.070 ----- ----- ----- 0.322 RESID 27 (C): 0.839 -0.359 ----- ----- ----- 0.611 RESID 28 (G): -4.348 ----- ----- ----- ----- 0.568 RESID 29 (E): -1.831 0.204 ----- ----- ----- 0.410 RESID 30 (G): -1.865 ----- ----- ----- ----- 0.115 RESID 31 (L): -0.291 -0.244 ----- ----- ----- 0.390 RESID 32 (C): -3.299 0.482 ----- ----- ----- 0.893 RESID 33 (C): -1.957 0.175 ----- ----- ----- -0.846 RESID 34 (E): 0.116 0.177 ----- ----- ----- 1.547 RESID 35 (Q): 2.566 0.070 ----- ----- ----- 0.271 RESID 36 (C): -7.798 0.658 ----- ----- ----- 0.066 RESID 37 (K): 2.805 0.256 ----- ----- ----- 0.689 RESID 38 (F): -1.393 0.581 ----- ----- ----- -0.208 RESID 39 (S): -0.119 -0.116 ----- ----- ----- 0.498 RESID 40 (R): 0.651 -0.185 ----- ----- ----- 0.201 RESID 41 (A): 1.554 -1.018 ----- ----- ----- 0.495 RESID 42 (G): 1.856 ----- ----- ----- ----- 0.167 RESID 43 (K): 1.519 -0.390 ----- ----- ----- 0.189 RESID 44 (I): -0.054 -0.264 ----- ----- ----- 0.122 RESID 45 (C): -2.366 0.568 ----- ----- ----- 0.141 RESID 46 (R): 3.030 -0.032 ----- ----- ----- 0.236 RESID 47 (I): 7.293 -0.144 ----- ----- ----- 0.027 RESID 48 (A): -0.573 -0.651 ----- ----- ----- 0.812 RESID 49 (R): -6.565 0.095 ----- ----- ----- -0.773 RESID 50 (G): -4.984 ----- ----- ----- ----- -0.066 RESID 51 (D): 1.370 0.262 ----- ----- ----- 2.515 RESID 52 (W): -4.168 0.027 ----- ----- ----- 0.268 RESID 53 (N): -3.154 -0.113 ----- ----- ----- -0.252 RESID 54 (D): -3.575 0.002 ----- ----- ----- -0.212 RESID 55 (D): -2.225 0.261 ----- ----- ----- 0.006 RESID 56 (R): -4.229 0.362 ----- ----- ----- 0.095 RESID 57 (C): -4.861 0.411 ----- ----- ----- 0.199 RESID 58 (T): -0.317 0.290 ----- ----- ----- 1.361 RESID 59 (G): 1.925 ----- ----- ----- ----- 0.064 RESID 60 (Q): -3.116 0.460 ----- ----- ----- 0.501 RESID 61 (S): -4.787 -0.512 ----- ----- ----- -0.780 RESID 62 (A): -0.909 -0.173 ----- ----- ----- 0.213 RESID 63 (D): -2.205 0.045 ----- ----- ----- -0.220 RESID 64 (C): -0.897 0.943 ----- ----- ----- 0.768 RESID 65 (P): ----- -0.120 ----- ----- ----- ----- RESID 66 (R): 2.646 0.012 ----- ----- ----- 0.023 RESID 67 (Y): 2.437 0.120 ----- ----- ----- 0.236 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 62 Average Difference: 1.336 +/- 3.793 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 71 Average Difference: -0.109 +/- 0.346 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: 0.591 ppm Count: 62 Average Difference: -0.236 +/- 0.547 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 120.450 0.235 RESID 2 (K): H 8.331 8.331 8.380 -0.049 RESID 3 (E): N 120.726 120.726 121.036 -0.310 RESID 3 (E): HA 4.322 4.322 4.440 -0.118 RESID 3 (E): H 8.659 8.659 8.415 0.244 RESID 4 (C): N 119.143 119.143 118.743 0.400 RESID 4 (C): HA 4.975 4.975 4.718 0.257 RESID 4 (C): H 8.116 8.116 7.751 0.365 RESID 5 (D): N 119.126 119.126 125.443 -6.317 RESID 5 (D): HA 4.817 4.817 4.885 -0.068 RESID 5 (D): H 8.776 8.776 9.157 -0.381 RESID 6 (C): N 112.124 112.124 116.032 -3.908 RESID 6 (C): HA 4.931 4.931 4.766 0.165 RESID 6 (C): H 6.975 6.975 7.480 -0.505 RESID 7 (S): N 118.845 118.845 117.727 1.118 RESID 7 (S): HA 4.226 4.226 4.555 -0.329 RESID 7 (S): H 9.659 9.659 8.924 0.735 RESID 8 (S): N 115.212 115.212 116.384 -1.172 RESID 8 (S): HA 5.137 5.137 4.878 0.259 RESID 8 (S): H 7.862 7.862 7.622 0.240 RESID 9 (P): HA 4.559 4.559 4.571 -0.012 RESID 10 (E): N 116.255 116.255 116.785 -0.530 RESID 10 (E): HA 4.294 4.294 4.393 -0.099 RESID 10 (E): H 8.244 8.244 7.987 0.257 RESID 11 (N): N 120.176 120.176 121.321 -1.145 RESID 11 (N): HA 4.794 4.794 4.904 -0.110 RESID 11 (N): H 7.260 7.260 7.632 -0.372 RESID 12 (P): HA 4.704 4.704 4.611 0.093 RESID 13 (C): N 117.315 117.315 117.204 0.111 RESID 13 (C): HA 4.648 4.648 4.693 -0.045 RESID 13 (C): H 8.931 8.931 9.334 -0.403 RESID 14 (C): N 111.828 111.828 118.978 -7.150 RESID 14 (C): HA 5.056 5.056 4.714 0.342 RESID 14 (C): H 7.543 7.543 7.453 0.090 RESID 15 (D): N 120.797 120.797 125.811 -5.014 RESID 15 (D): HA 4.570 4.570 4.481 0.089 RESID 15 (D): H 8.212 8.212 8.692 -0.480 RESID 16 (A): N 130.631 130.631 130.732 -0.101 RESID 16 (A): HA 4.148 4.148 4.039 0.109 RESID 16 (A): H 8.996 8.996 8.774 0.222 RESID 17 (A): N 104.931 104.931 122.109 -17.178 RESID 17 (A): HA 4.361 4.361 3.987 0.374 RESID 17 (A): H 8.669 8.669 8.579 0.090 RESID 18 (T): N 104.831 104.831 107.067 -2.236 RESID 18 (T): HA 4.445 4.445 4.224 0.221 RESID 18 (T): H 7.743 7.743 7.720 0.023 RESID 19 (C): N 118.516 118.516 119.527 -1.011 RESID 19 (C): HA 4.642 4.642 4.124 0.518 RESID 19 (C): H 8.601 8.601 8.494 0.107 RESID 20 (K): N 117.755 117.755 118.086 -0.331 RESID 20 (K): HA 4.945 4.945 4.810 0.135 RESID 20 (K): H 7.964 7.964 7.639 0.325 RESID 21 (L): N 119.922 119.922 120.823 -0.901 RESID 21 (L): HA 4.285 4.285 4.280 0.005 RESID 21 (L): H 9.211 9.211 8.564 0.647 RESID 22 (R): N 121.994 121.994 125.606 -3.612 RESID 22 (R): HA 4.448 4.448 4.405 0.043 RESID 22 (R): H 8.490 8.490 8.058 0.432 RESID 23 (P): HA 4.389 4.389 4.584 -0.195 RESID 24 (G): N 113.118 113.118 106.309 6.809 RESID 24 (G): H 8.830 8.830 8.163 0.667 RESID 25 (A): N 122.763 122.763 122.309 0.454 RESID 25 (A): HA 4.540 4.540 4.086 0.454 RESID 25 (A): H 7.942 7.942 7.307 0.635 RESID 26 (Q): N 117.396 117.396 121.531 -4.135 RESID 26 (Q): HA 4.113 4.113 4.048 0.065 RESID 26 (Q): H 8.827 8.827 8.225 0.602 RESID 27 (C): N 112.799 112.799 116.682 -3.883 RESID 27 (C): HA 4.555 4.555 4.663 -0.108 RESID 27 (C): H 7.805 7.805 7.554 0.251 RESID 28 (G): N 104.351 104.351 110.756 -6.405 RESID 28 (G): H 9.163 9.163 8.675 0.488 RESID 29 (E): N 117.534 117.534 117.603 -0.069 RESID 29 (E): HA 4.782 4.782 4.468 0.314 RESID 29 (E): H 7.844 7.844 7.628 0.216 RESID 30 (G): N 107.933 107.933 109.296 -1.363 RESID 30 (G): H 8.391 8.391 8.076 0.315 RESID 31 (L): N 120.439 120.439 122.394 -1.955 RESID 31 (L): HA 4.354 4.354 4.042 0.312 RESID 31 (L): H 8.960 8.960 8.815 0.145 RESID 32 (C): N 114.457 114.457 115.874 -1.417 RESID 32 (C): HA 5.108 5.108 4.517 0.591 RESID 32 (C): H 8.467 8.467 7.998 0.469 RESID 33 (C): N 120.753 120.753 120.492 0.261 RESID 33 (C): HA 5.291 5.291 5.561 -0.270 RESID 33 (C): H 7.365 7.365 8.004 -0.639 RESID 34 (E): N 128.062 128.062 125.293 2.769 RESID 34 (E): HA 4.682 4.682 4.407 0.275 RESID 34 (E): H 9.742 9.742 8.414 1.328 RESID 35 (Q): N 124.793 124.793 124.483 0.310 RESID 35 (Q): HA 3.999 3.999 4.048 -0.049 RESID 35 (Q): H 9.453 9.453 9.029 0.424 RESID 36 (C): N 104.799 104.799 113.911 -9.112 RESID 36 (C): HA 4.801 4.801 4.191 0.610 RESID 36 (C): H 8.492 8.492 8.525 -0.033 RESID 37 (K): N 120.580 120.580 117.492 3.088 RESID 37 (K): HA 4.703 4.703 4.445 0.258 RESID 37 (K): H 8.024 8.024 7.033 0.991 RESID 38 (F): N 119.267 119.267 119.734 -0.467 RESID 38 (F): HA 5.141 5.141 4.881 0.260 RESID 38 (F): H 8.276 8.276 8.275 0.001 RESID 39 (S): N 120.055 120.055 119.125 0.930 RESID 39 (S): HA 4.274 4.274 4.382 -0.108 RESID 39 (S): H 9.044 9.044 9.202 -0.158 RESID 40 (R): N 121.118 121.118 119.845 1.273 RESID 40 (R): HA 4.101 4.101 4.421 -0.320 RESID 40 (R): H 8.573 8.573 8.474 0.099 RESID 41 (A): N 123.139 123.139 121.987 1.152 RESID 41 (A): HA 3.724 3.724 4.727 -1.003 RESID 41 (A): H 8.501 8.501 8.090 0.411 RESID 42 (G): N 109.789 109.789 107.178 2.611 RESID 42 (G): H 8.619 8.619 8.309 0.310 RESID 43 (K): N 122.160 122.160 120.833 1.327 RESID 43 (K): HA 4.149 4.149 4.525 -0.376 RESID 43 (K): H 7.535 7.535 7.302 0.233 RESID 44 (I): N 128.214 128.214 129.819 -1.605 RESID 44 (I): HA 4.118 4.118 4.607 -0.489 RESID 44 (I): H 8.902 8.902 8.627 0.275 RESID 45 (C): N 123.076 123.076 125.472 -2.396 RESID 45 (C): HA 5.191 5.191 4.484 0.707 RESID 45 (C): H 9.417 9.417 8.787 0.630 RESID 46 (R): N 122.593 122.593 119.280 3.313 RESID 46 (R): HA 4.475 4.475 4.574 -0.099 RESID 46 (R): H 7.611 7.611 7.415 0.196 RESID 47 (I): N 126.701 126.701 123.580 3.121 RESID 47 (I): HA 4.288 4.288 4.196 0.092 RESID 47 (I): H 8.517 8.517 8.498 0.019 RESID 48 (A): N 130.503 130.503 130.598 -0.095 RESID 48 (A): HA 4.323 4.323 4.840 -0.517 RESID 48 (A): H 9.374 9.374 8.175 1.199 RESID 49 (R): N 118.315 118.315 119.746 -1.431 RESID 49 (R): HA 4.398 4.398 4.318 0.080 RESID 49 (R): H 8.331 8.331 9.093 -0.762 RESID 50 (G): N 109.557 109.557 105.053 4.504 RESID 50 (G): H 8.426 8.426 6.652 1.774 RESID 51 (D): N 120.231 120.231 116.960 3.271 RESID 51 (D): HA 4.659 4.659 4.348 0.311 RESID 51 (D): H 8.610 8.610 8.536 0.074 RESID 52 (W): N 118.920 118.920 116.838 2.082 RESID 52 (W): HA 4.796 4.796 4.936 -0.140 RESID 52 (W): H 7.862 7.862 6.521 1.341 RESID 53 (N): N 116.604 116.604 120.011 -3.407 RESID 53 (N): HA 4.800 4.800 4.592 0.208 RESID 53 (N): H 8.325 8.325 8.709 -0.384 RESID 54 (D): N 119.405 119.405 120.795 -1.390 RESID 54 (D): HA 4.704 4.704 4.705 -0.001 RESID 54 (D): H 8.186 8.186 8.498 -0.312 RESID 55 (D): N 120.911 120.911 120.180 0.731 RESID 55 (D): HA 5.051 5.051 4.842 0.209 RESID 55 (D): H 8.640 8.640 8.723 -0.083 RESID 56 (R): N 119.204 119.204 126.344 -7.140 RESID 56 (R): HA 5.341 5.341 5.058 0.283 RESID 56 (R): H 8.234 8.234 7.973 0.261 RESID 57 (C): N 119.250 119.250 124.569 -5.319 RESID 57 (C): HA 4.884 4.884 4.447 0.437 RESID 57 (C): H 9.344 9.344 8.757 0.587 RESID 58 (T): N 112.882 112.882 114.306 -1.424 RESID 58 (T): HA 4.442 4.442 4.282 0.160 RESID 58 (T): H 10.180 10.180 8.658 1.522 RESID 59 (G): N 111.190 111.190 110.156 1.034 RESID 59 (G): H 8.546 8.546 8.039 0.507 RESID 60 (Q): N 114.377 114.377 115.658 -1.281 RESID 60 (Q): HA 4.298 4.298 4.281 0.017 RESID 60 (Q): H 7.986 7.986 7.957 0.029 RESID 61 (S): N 110.403 110.403 117.086 -6.683 RESID 61 (S): HA 3.880 3.880 4.095 -0.215 RESID 61 (S): H 6.630 6.630 7.577 -0.947 RESID 62 (A): N 125.118 125.118 126.486 -1.368 RESID 62 (A): HA 4.435 4.435 4.583 -0.148 RESID 62 (A): H 9.027 9.027 8.400 0.627 RESID 63 (D): N 116.936 116.936 119.378 -2.442 RESID 63 (D): HA 4.895 4.895 4.595 0.300 RESID 63 (D): H 8.080 8.080 8.164 -0.084 RESID 64 (C): N 121.286 121.286 125.359 -4.073 RESID 64 (C): HA 5.403 5.403 4.387 1.016 RESID 64 (C): H 8.924 8.924 8.786 0.138 RESID 65 (P): HA 4.375 4.375 4.544 -0.169 RESID 66 (R): N 118.950 118.950 115.520 3.430 RESID 66 (R): HA 4.362 4.362 4.045 0.317 RESID 66 (R): H 8.203 8.203 7.986 0.217 RESID 67 (Y): N 123.890 123.890 122.271 1.619 RESID 67 (Y): HA 4.459 4.459 4.328 0.131 RESID 67 (Y): H 8.650 8.650 7.925 0.725 N HA C CA CB H RESID 3 (E): -0.310 -0.118 ----- ----- ----- 0.244 RESID 4 (C): 0.400 0.257 ----- ----- ----- 0.365 RESID 5 (D): -6.317 -0.068 ----- ----- ----- -0.381 RESID 6 (C): -3.908 0.165 ----- ----- ----- -0.505 RESID 7 (S): 1.118 -0.329 ----- ----- ----- 0.735 RESID 8 (S): -1.172 0.259 ----- ----- ----- 0.240 RESID 9 (P): ----- -0.012 ----- ----- ----- ----- RESID 10 (E): -0.530 -0.099 ----- ----- ----- 0.257 RESID 11 (N): -1.145 -0.110 ----- ----- ----- -0.372 RESID 12 (P): ----- 0.093 ----- ----- ----- ----- RESID 13 (C): 0.111 -0.045 ----- ----- ----- -0.403 RESID 14 (C): -7.150 0.342 ----- ----- ----- 0.090 RESID 15 (D): -5.014 0.089 ----- ----- ----- -0.480 RESID 16 (A): -0.101 0.109 ----- ----- ----- 0.222 RESID 17 (A): -17.178 0.374 ----- ----- ----- 0.090 RESID 18 (T): -2.236 0.221 ----- ----- ----- 0.023 RESID 19 (C): -1.011 0.518 ----- ----- ----- 0.107 RESID 20 (K): -0.331 0.135 ----- ----- ----- 0.325 RESID 21 (L): -0.901 0.005 ----- ----- ----- 0.647 RESID 22 (R): -3.612 0.043 ----- ----- ----- 0.432 RESID 23 (P): ----- -0.195 ----- ----- ----- ----- RESID 24 (G): 6.809 ----- ----- ----- ----- 0.667 RESID 25 (A): 0.454 0.454 ----- ----- ----- 0.635 RESID 26 (Q): -4.135 0.065 ----- ----- ----- 0.602 RESID 27 (C): -3.883 -0.108 ----- ----- ----- 0.251 RESID 28 (G): -6.405 ----- ----- ----- ----- 0.488 RESID 29 (E): -0.069 0.314 ----- ----- ----- 0.216 RESID 30 (G): -1.363 ----- ----- ----- ----- 0.315 RESID 31 (L): -1.955 0.312 ----- ----- ----- 0.145 RESID 32 (C): -1.417 0.591 ----- ----- ----- 0.469 RESID 33 (C): 0.261 -0.270 ----- ----- ----- -0.639 RESID 34 (E): 2.769 0.275 ----- ----- ----- 1.328 RESID 35 (Q): 0.310 -0.049 ----- ----- ----- 0.424 RESID 36 (C): -9.112 0.610 ----- ----- ----- -0.033 RESID 37 (K): 3.088 0.258 ----- ----- ----- 0.991 RESID 38 (F): -0.467 0.260 ----- ----- ----- 0.001 RESID 39 (S): 0.930 -0.108 ----- ----- ----- -0.158 RESID 40 (R): 1.273 -0.320 ----- ----- ----- 0.099 RESID 41 (A): 1.152 -1.003 ----- ----- ----- 0.411 RESID 42 (G): 2.611 ----- ----- ----- ----- 0.310 RESID 43 (K): 1.327 -0.376 ----- ----- ----- 0.233 RESID 44 (I): -1.605 -0.489 ----- ----- ----- 0.275 RESID 45 (C): -2.396 0.707 ----- ----- ----- 0.630 RESID 46 (R): 3.313 -0.099 ----- ----- ----- 0.196 RESID 47 (I): 3.121 0.092 ----- ----- ----- 0.019 RESID 48 (A): -0.095 -0.517 ----- ----- ----- 1.199 RESID 49 (R): -1.431 0.080 ----- ----- ----- -0.762 RESID 50 (G): 4.504 ----- ----- ----- ----- 1.774 RESID 51 (D): 3.271 0.311 ----- ----- ----- 0.074 RESID 52 (W): 2.082 -0.140 ----- ----- ----- 1.341 RESID 53 (N): -3.407 0.208 ----- ----- ----- -0.384 RESID 54 (D): -1.390 -0.001 ----- ----- ----- -0.312 RESID 55 (D): 0.731 0.209 ----- ----- ----- -0.083 RESID 56 (R): -7.140 0.283 ----- ----- ----- 0.261 RESID 57 (C): -5.319 0.437 ----- ----- ----- 0.587 RESID 58 (T): -1.424 0.160 ----- ----- ----- 1.522 RESID 59 (G): 1.034 ----- ----- ----- ----- 0.507 RESID 60 (Q): -1.281 0.017 ----- ----- ----- 0.029 RESID 61 (S): -6.683 -0.215 ----- ----- ----- -0.947 RESID 62 (A): -1.368 -0.148 ----- ----- ----- 0.627 RESID 63 (D): -2.442 0.300 ----- ----- ----- -0.084 RESID 64 (C): -4.073 1.016 ----- ----- ----- 0.138 RESID 65 (P): ----- -0.169 ----- ----- ----- ----- RESID 66 (R): 3.430 0.317 ----- ----- ----- 0.217 RESID 67 (Y): 1.619 0.131 ----- ----- ----- 0.725 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 62 Average Difference: 1.191 +/- 3.736 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 71 Average Difference: -0.125 +/- 0.348 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: 0.579 ppm Count: 62 Average Difference: -0.256 +/- 0.523 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 122.564 -1.879 RESID 2 (K): H 8.331 8.331 8.131 0.200 RESID 3 (E): N 120.726 120.726 121.525 -0.799 RESID 3 (E): HA 4.322 4.322 4.387 -0.065 RESID 3 (E): H 8.659 8.659 8.712 -0.053 RESID 4 (C): N 119.143 119.143 118.285 0.858 RESID 4 (C): HA 4.975 4.975 4.862 0.113 RESID 4 (C): H 8.116 8.116 7.677 0.439 RESID 5 (D): N 119.126 119.126 126.345 -7.219 RESID 5 (D): HA 4.817 4.817 4.637 0.180 RESID 5 (D): H 8.776 8.776 8.328 0.448 RESID 6 (C): N 112.124 112.124 112.741 -0.617 RESID 6 (C): HA 4.931 4.931 4.866 0.065 RESID 6 (C): H 6.975 6.975 7.344 -0.369 RESID 7 (S): N 118.845 118.845 114.594 4.251 RESID 7 (S): HA 4.226 4.226 4.668 -0.442 RESID 7 (S): H 9.659 9.659 8.848 0.811 RESID 8 (S): N 115.212 115.212 116.361 -1.149 RESID 8 (S): HA 5.137 5.137 4.855 0.282 RESID 8 (S): H 7.862 7.862 7.619 0.243 RESID 9 (P): HA 4.559 4.559 4.552 0.007 RESID 10 (E): N 116.255 116.255 120.691 -4.436 RESID 10 (E): HA 4.294 4.294 4.355 -0.061 RESID 10 (E): H 8.244 8.244 8.707 -0.463 RESID 11 (N): N 120.176 120.176 119.435 0.741 RESID 11 (N): HA 4.794 4.794 4.945 -0.151 RESID 11 (N): H 7.260 7.260 7.567 -0.307 RESID 12 (P): HA 4.704 4.704 4.436 0.268 RESID 13 (C): N 117.315 117.315 117.249 0.066 RESID 13 (C): HA 4.648 4.648 4.535 0.113 RESID 13 (C): H 8.931 8.931 8.879 0.052 RESID 14 (C): N 111.828 111.828 119.860 -8.032 RESID 14 (C): HA 5.056 5.056 4.658 0.398 RESID 14 (C): H 7.543 7.543 7.640 -0.097 RESID 15 (D): N 120.797 120.797 127.682 -6.885 RESID 15 (D): HA 4.570 4.570 4.530 0.040 RESID 15 (D): H 8.212 8.212 8.666 -0.454 RESID 16 (A): N 130.631 130.631 129.371 1.260 RESID 16 (A): HA 4.148 4.148 4.133 0.015 RESID 16 (A): H 8.996 8.996 8.461 0.535 RESID 17 (A): N 104.931 104.931 120.112 -15.181 RESID 17 (A): HA 4.361 4.361 4.065 0.296 RESID 17 (A): H 8.669 8.669 8.183 0.486 RESID 18 (T): N 104.831 104.831 109.250 -4.419 RESID 18 (T): HA 4.445 4.445 4.313 0.132 RESID 18 (T): H 7.743 7.743 7.685 0.058 RESID 19 (C): N 118.516 118.516 118.859 -0.343 RESID 19 (C): HA 4.642 4.642 4.084 0.558 RESID 19 (C): H 8.601 8.601 8.317 0.284 RESID 20 (K): N 117.755 117.755 117.306 0.449 RESID 20 (K): HA 4.945 4.945 4.755 0.190 RESID 20 (K): H 7.964 7.964 7.488 0.476 RESID 21 (L): N 119.922 119.922 120.906 -0.984 RESID 21 (L): HA 4.285 4.285 4.343 -0.058 RESID 21 (L): H 9.211 9.211 8.645 0.566 RESID 22 (R): N 121.994 121.994 126.469 -4.475 RESID 22 (R): HA 4.448 4.448 4.336 0.112 RESID 22 (R): H 8.490 8.490 8.085 0.405 RESID 23 (P): HA 4.389 4.389 4.486 -0.097 RESID 24 (G): N 113.118 113.118 106.017 7.101 RESID 24 (G): H 8.830 8.830 8.245 0.585 RESID 25 (A): N 122.763 122.763 121.707 1.056 RESID 25 (A): HA 4.540 4.540 4.123 0.417 RESID 25 (A): H 7.942 7.942 7.292 0.650 RESID 26 (Q): N 117.396 117.396 120.335 -2.939 RESID 26 (Q): HA 4.113 4.113 3.973 0.140 RESID 26 (Q): H 8.827 8.827 8.480 0.347 RESID 27 (C): N 112.799 112.799 117.187 -4.388 RESID 27 (C): HA 4.555 4.555 4.843 -0.288 RESID 27 (C): H 7.805 7.805 7.478 0.327 RESID 28 (G): N 104.351 104.351 111.989 -7.638 RESID 28 (G): H 9.163 9.163 8.633 0.530 RESID 29 (E): N 117.534 117.534 118.791 -1.257 RESID 29 (E): HA 4.782 4.782 4.523 0.259 RESID 29 (E): H 7.844 7.844 7.883 -0.039 RESID 30 (G): N 107.933 107.933 109.945 -2.012 RESID 30 (G): H 8.391 8.391 8.190 0.201 RESID 31 (L): N 120.439 120.439 121.219 -0.780 RESID 31 (L): HA 4.354 4.354 4.356 -0.002 RESID 31 (L): H 8.960 8.960 8.194 0.766 RESID 32 (C): N 114.457 114.457 118.967 -4.510 RESID 32 (C): HA 5.108 5.108 4.563 0.545 RESID 32 (C): H 8.467 8.467 7.912 0.554 RESID 33 (C): N 120.753 120.753 120.798 -0.045 RESID 33 (C): HA 5.291 5.291 5.638 -0.347 RESID 33 (C): H 7.365 7.365 7.770 -0.405 RESID 34 (E): N 128.062 128.062 125.287 2.775 RESID 34 (E): HA 4.682 4.682 4.609 0.073 RESID 34 (E): H 9.742 9.742 8.251 1.491 RESID 35 (Q): N 124.793 124.793 122.717 2.076 RESID 35 (Q): HA 3.999 3.999 3.952 0.047 RESID 35 (Q): H 9.453 9.453 9.111 0.342 RESID 36 (C): N 104.799 104.799 113.498 -8.699 RESID 36 (C): HA 4.801 4.801 4.193 0.608 RESID 36 (C): H 8.492 8.492 8.570 -0.078 RESID 37 (K): N 120.580 120.580 118.816 1.764 RESID 37 (K): HA 4.703 4.703 4.635 0.068 RESID 37 (K): H 8.024 8.024 7.847 0.177 RESID 38 (F): N 119.267 119.267 119.428 -0.161 RESID 38 (F): HA 5.141 5.141 4.979 0.162 RESID 38 (F): H 8.276 8.276 8.505 -0.229 RESID 39 (S): N 120.055 120.055 120.554 -0.499 RESID 39 (S): HA 4.274 4.274 4.330 -0.056 RESID 39 (S): H 9.044 9.044 8.930 0.114 RESID 40 (R): N 121.118 121.118 120.380 0.738 RESID 40 (R): HA 4.101 4.101 4.489 -0.388 RESID 40 (R): H 8.573 8.573 8.236 0.337 RESID 41 (A): N 123.139 123.139 122.722 0.417 RESID 41 (A): HA 3.724 3.724 4.525 -0.801 RESID 41 (A): H 8.501 8.501 8.192 0.309 RESID 42 (G): N 109.789 109.789 108.169 1.620 RESID 42 (G): H 8.619 8.619 8.899 -0.280 RESID 43 (K): N 122.160 122.160 120.696 1.464 RESID 43 (K): HA 4.149 4.149 4.479 -0.330 RESID 43 (K): H 7.535 7.535 7.314 0.221 RESID 44 (I): N 128.214 128.214 129.335 -1.121 RESID 44 (I): HA 4.118 4.118 4.255 -0.137 RESID 44 (I): H 8.902 8.902 8.733 0.169 RESID 45 (C): N 123.076 123.076 123.708 -0.632 RESID 45 (C): HA 5.191 5.191 4.423 0.768 RESID 45 (C): H 9.417 9.417 8.375 1.042 RESID 46 (R): N 122.593 122.593 122.492 0.101 RESID 46 (R): HA 4.475 4.475 4.566 -0.091 RESID 46 (R): H 7.611 7.611 7.404 0.207 RESID 47 (I): N 126.701 126.701 125.364 1.337 RESID 47 (I): HA 4.288 4.288 4.112 0.176 RESID 47 (I): H 8.517 8.517 8.641 -0.124 RESID 48 (A): N 130.503 130.503 131.695 -1.192 RESID 48 (A): HA 4.323 4.323 4.457 -0.134 RESID 48 (A): H 9.374 9.374 8.355 1.019 RESID 49 (R): N 118.315 118.315 125.545 -7.230 RESID 49 (R): HA 4.398 4.398 4.216 0.182 RESID 49 (R): H 8.331 8.331 8.992 -0.661 RESID 50 (G): N 109.557 109.557 112.404 -2.847 RESID 50 (G): H 8.426 8.426 8.495 -0.069 RESID 51 (D): N 120.231 120.231 119.283 0.948 RESID 51 (D): HA 4.659 4.659 4.548 0.111 RESID 51 (D): H 8.610 8.610 6.118 2.492 RESID 52 (W): N 118.920 118.920 120.887 -1.967 RESID 52 (W): HA 4.796 4.796 4.891 -0.095 RESID 52 (W): H 7.862 7.862 7.224 0.638 RESID 53 (N): N 116.604 116.604 119.899 -3.295 RESID 53 (N): HA 4.800 4.800 4.795 0.005 RESID 53 (N): H 8.325 8.325 8.598 -0.273 RESID 54 (D): N 119.405 119.405 117.459 1.946 RESID 54 (D): HA 4.704 4.704 4.807 -0.103 RESID 54 (D): H 8.186 8.186 8.403 -0.217 RESID 55 (D): N 120.911 120.911 120.489 0.422 RESID 55 (D): HA 5.051 5.051 4.950 0.101 RESID 55 (D): H 8.640 8.640 8.155 0.485 RESID 56 (R): N 119.204 119.204 122.931 -3.727 RESID 56 (R): HA 5.341 5.341 4.891 0.450 RESID 56 (R): H 8.234 8.234 8.572 -0.338 RESID 57 (C): N 119.250 119.250 124.703 -5.453 RESID 57 (C): HA 4.884 4.884 4.244 0.640 RESID 57 (C): H 9.344 9.344 8.917 0.427 RESID 58 (T): N 112.882 112.882 113.340 -0.458 RESID 58 (T): HA 4.442 4.442 4.259 0.183 RESID 58 (T): H 10.180 10.180 8.445 1.735 RESID 59 (G): N 111.190 111.190 110.716 0.474 RESID 59 (G): H 8.546 8.546 7.923 0.623 RESID 60 (Q): N 114.377 114.377 120.705 -6.328 RESID 60 (Q): HA 4.298 4.298 4.281 0.017 RESID 60 (Q): H 7.986 7.986 8.029 -0.043 RESID 61 (S): N 110.403 110.403 114.688 -4.285 RESID 61 (S): HA 3.880 3.880 4.260 -0.380 RESID 61 (S): H 6.630 6.630 7.215 -0.585 RESID 62 (A): N 125.118 125.118 122.910 2.208 RESID 62 (A): HA 4.435 4.435 4.342 0.093 RESID 62 (A): H 9.027 9.027 8.212 0.815 RESID 63 (D): N 116.936 116.936 119.807 -2.871 RESID 63 (D): HA 4.895 4.895 4.590 0.305 RESID 63 (D): H 8.080 8.080 7.867 0.213 RESID 64 (C): N 121.286 121.286 125.321 -4.035 RESID 64 (C): HA 5.403 5.403 4.333 1.070 RESID 64 (C): H 8.924 8.924 8.424 0.500 RESID 65 (P): HA 4.375 4.375 4.507 -0.132 RESID 66 (R): N 118.950 118.950 117.837 1.113 RESID 66 (R): HA 4.362 4.362 4.094 0.268 RESID 66 (R): H 8.203 8.203 8.051 0.152 RESID 67 (Y): N 123.890 123.890 116.861 7.029 RESID 67 (Y): HA 4.459 4.459 4.838 -0.379 RESID 67 (Y): H 8.650 8.650 8.451 0.199 N HA C CA CB H RESID 3 (E): -0.799 -0.065 ----- ----- ----- -0.053 RESID 4 (C): 0.858 0.113 ----- ----- ----- 0.439 RESID 5 (D): -7.219 0.180 ----- ----- ----- 0.448 RESID 6 (C): -0.617 0.065 ----- ----- ----- -0.369 RESID 7 (S): 4.251 -0.442 ----- ----- ----- 0.811 RESID 8 (S): -1.149 0.282 ----- ----- ----- 0.243 RESID 9 (P): ----- 0.007 ----- ----- ----- ----- RESID 10 (E): -4.436 -0.061 ----- ----- ----- -0.463 RESID 11 (N): 0.741 -0.151 ----- ----- ----- -0.307 RESID 12 (P): ----- 0.268 ----- ----- ----- ----- RESID 13 (C): 0.066 0.113 ----- ----- ----- 0.052 RESID 14 (C): -8.032 0.398 ----- ----- ----- -0.097 RESID 15 (D): -6.885 0.040 ----- ----- ----- -0.454 RESID 16 (A): 1.260 0.015 ----- ----- ----- 0.535 RESID 17 (A): -15.181 0.296 ----- ----- ----- 0.486 RESID 18 (T): -4.419 0.132 ----- ----- ----- 0.058 RESID 19 (C): -0.343 0.558 ----- ----- ----- 0.284 RESID 20 (K): 0.449 0.190 ----- ----- ----- 0.476 RESID 21 (L): -0.984 -0.058 ----- ----- ----- 0.566 RESID 22 (R): -4.475 0.112 ----- ----- ----- 0.405 RESID 23 (P): ----- -0.097 ----- ----- ----- ----- RESID 24 (G): 7.101 ----- ----- ----- ----- 0.585 RESID 25 (A): 1.056 0.417 ----- ----- ----- 0.650 RESID 26 (Q): -2.939 0.140 ----- ----- ----- 0.347 RESID 27 (C): -4.388 -0.288 ----- ----- ----- 0.327 RESID 28 (G): -7.638 ----- ----- ----- ----- 0.530 RESID 29 (E): -1.257 0.259 ----- ----- ----- -0.039 RESID 30 (G): -2.012 ----- ----- ----- ----- 0.201 RESID 31 (L): -0.780 -0.002 ----- ----- ----- 0.766 RESID 32 (C): -4.510 0.545 ----- ----- ----- 0.554 RESID 33 (C): -0.045 -0.347 ----- ----- ----- -0.405 RESID 34 (E): 2.775 0.073 ----- ----- ----- 1.491 RESID 35 (Q): 2.076 0.047 ----- ----- ----- 0.342 RESID 36 (C): -8.699 0.608 ----- ----- ----- -0.078 RESID 37 (K): 1.764 0.068 ----- ----- ----- 0.177 RESID 38 (F): -0.161 0.162 ----- ----- ----- -0.229 RESID 39 (S): -0.499 -0.056 ----- ----- ----- 0.114 RESID 40 (R): 0.738 -0.388 ----- ----- ----- 0.337 RESID 41 (A): 0.417 -0.801 ----- ----- ----- 0.309 RESID 42 (G): 1.620 ----- ----- ----- ----- -0.280 RESID 43 (K): 1.464 -0.330 ----- ----- ----- 0.221 RESID 44 (I): -1.121 -0.137 ----- ----- ----- 0.169 RESID 45 (C): -0.632 0.768 ----- ----- ----- 1.042 RESID 46 (R): 0.101 -0.091 ----- ----- ----- 0.207 RESID 47 (I): 1.337 0.176 ----- ----- ----- -0.124 RESID 48 (A): -1.192 -0.134 ----- ----- ----- 1.019 RESID 49 (R): -7.230 0.182 ----- ----- ----- -0.661 RESID 50 (G): -2.847 ----- ----- ----- ----- -0.069 RESID 51 (D): 0.948 0.111 ----- ----- ----- 2.492 RESID 52 (W): -1.967 -0.095 ----- ----- ----- 0.638 RESID 53 (N): -3.295 0.005 ----- ----- ----- -0.273 RESID 54 (D): 1.946 -0.103 ----- ----- ----- -0.217 RESID 55 (D): 0.422 0.101 ----- ----- ----- 0.485 RESID 56 (R): -3.727 0.450 ----- ----- ----- -0.338 RESID 57 (C): -5.453 0.640 ----- ----- ----- 0.427 RESID 58 (T): -0.458 0.183 ----- ----- ----- 1.735 RESID 59 (G): 0.474 ----- ----- ----- ----- 0.623 RESID 60 (Q): -6.328 0.017 ----- ----- ----- -0.043 RESID 61 (S): -4.285 -0.380 ----- ----- ----- -0.585 RESID 62 (A): 2.208 0.093 ----- ----- ----- 0.815 RESID 63 (D): -2.871 0.305 ----- ----- ----- 0.213 RESID 64 (C): -4.035 1.070 ----- ----- ----- 0.500 RESID 65 (P): ----- -0.132 ----- ----- ----- ----- RESID 66 (R): 1.113 0.268 ----- ----- ----- 0.152 RESID 67 (Y): 7.029 -0.379 ----- ----- ----- 0.199 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 62 Average Difference: 1.493 +/- 3.781 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 71 Average Difference: -0.134 +/- 0.358 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: 0.609 ppm Count: 62 Average Difference: -0.284 +/- 0.543 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 124.046 -3.361 RESID 2 (K): H 8.331 8.331 8.546 -0.215 RESID 3 (E): N 120.726 120.726 119.853 0.873 RESID 3 (E): HA 4.322 4.322 4.445 -0.123 RESID 3 (E): H 8.659 8.659 8.590 0.069 RESID 4 (C): N 119.143 119.143 117.930 1.213 RESID 4 (C): HA 4.975 4.975 4.787 0.188 RESID 4 (C): H 8.116 8.116 7.676 0.440 RESID 5 (D): N 119.126 119.126 125.168 -6.042 RESID 5 (D): HA 4.817 4.817 4.869 -0.052 RESID 5 (D): H 8.776 8.776 9.243 -0.467 RESID 6 (C): N 112.124 112.124 117.963 -5.839 RESID 6 (C): HA 4.931 4.931 4.822 0.109 RESID 6 (C): H 6.975 6.975 7.575 -0.600 RESID 7 (S): N 118.845 118.845 117.835 1.010 RESID 7 (S): HA 4.226 4.226 4.441 -0.215 RESID 7 (S): H 9.659 9.659 8.833 0.826 RESID 8 (S): N 115.212 115.212 116.794 -1.582 RESID 8 (S): HA 5.137 5.137 4.920 0.217 RESID 8 (S): H 7.862 7.862 7.467 0.395 RESID 9 (P): HA 4.559 4.559 4.442 0.117 RESID 10 (E): N 116.255 116.255 118.351 -2.096 RESID 10 (E): HA 4.294 4.294 4.434 -0.141 RESID 10 (E): H 8.244 8.244 8.111 0.133 RESID 11 (N): N 120.176 120.176 118.965 1.211 RESID 11 (N): HA 4.794 4.794 5.027 -0.233 RESID 11 (N): H 7.260 7.260 7.604 -0.344 RESID 12 (P): HA 4.704 4.704 4.635 0.069 RESID 13 (C): N 117.315 117.315 116.804 0.511 RESID 13 (C): HA 4.648 4.648 4.670 -0.022 RESID 13 (C): H 8.931 8.931 8.107 0.824 RESID 14 (C): N 111.828 111.828 118.323 -6.495 RESID 14 (C): HA 5.056 5.056 5.045 0.011 RESID 14 (C): H 7.543 7.543 7.516 0.027 RESID 15 (D): N 120.797 120.797 124.890 -4.093 RESID 15 (D): HA 4.570 4.570 4.521 0.049 RESID 15 (D): H 8.212 8.212 8.826 -0.614 RESID 16 (A): N 130.631 130.631 129.339 1.292 RESID 16 (A): HA 4.148 4.148 4.170 -0.022 RESID 16 (A): H 8.996 8.996 8.501 0.495 RESID 17 (A): N 104.931 104.931 120.149 -15.218 RESID 17 (A): HA 4.361 4.361 4.082 0.279 RESID 17 (A): H 8.669 8.669 8.052 0.617 RESID 18 (T): N 104.831 104.831 110.168 -5.337 RESID 18 (T): HA 4.445 4.445 4.355 0.090 RESID 18 (T): H 7.743 7.743 7.577 0.166 RESID 19 (C): N 118.516 118.516 120.399 -1.883 RESID 19 (C): HA 4.642 4.642 4.163 0.479 RESID 19 (C): H 8.601 8.601 8.573 0.028 RESID 20 (K): N 117.755 117.755 118.177 -0.422 RESID 20 (K): HA 4.945 4.945 4.729 0.216 RESID 20 (K): H 7.964 7.964 7.535 0.429 RESID 21 (L): N 119.922 119.922 119.957 -0.035 RESID 21 (L): HA 4.285 4.285 4.565 -0.280 RESID 21 (L): H 9.211 9.211 8.415 0.796 RESID 22 (R): N 121.994 121.994 126.166 -4.172 RESID 22 (R): HA 4.448 4.448 4.448 0.000 RESID 22 (R): H 8.490 8.490 8.254 0.236 RESID 23 (P): HA 4.389 4.389 4.487 -0.098 RESID 24 (G): N 113.118 113.118 107.001 6.117 RESID 24 (G): H 8.830 8.830 8.423 0.407 RESID 25 (A): N 122.763 122.763 123.943 -1.180 RESID 25 (A): HA 4.540 4.540 4.584 -0.044 RESID 25 (A): H 7.942 7.942 8.019 -0.077 RESID 26 (Q): N 117.396 117.396 122.518 -5.122 RESID 26 (Q): HA 4.113 4.113 4.122 -0.009 RESID 26 (Q): H 8.827 8.827 8.179 0.648 RESID 27 (C): N 112.799 112.799 111.093 1.706 RESID 27 (C): HA 4.555 4.555 4.916 -0.361 RESID 27 (C): H 7.805 7.805 7.123 0.682 RESID 28 (G): N 104.351 104.351 108.652 -4.301 RESID 28 (G): H 9.163 9.163 8.733 0.430 RESID 29 (E): N 117.534 117.534 117.768 -0.234 RESID 29 (E): HA 4.782 4.782 4.459 0.323 RESID 29 (E): H 7.844 7.844 7.709 0.135 RESID 30 (G): N 107.933 107.933 106.480 1.453 RESID 30 (G): H 8.391 8.391 8.110 0.281 RESID 31 (L): N 120.439 120.439 120.119 0.320 RESID 31 (L): HA 4.354 4.354 4.390 -0.036 RESID 31 (L): H 8.960 8.960 8.144 0.816 RESID 32 (C): N 114.457 114.457 115.011 -0.554 RESID 32 (C): HA 5.108 5.108 4.526 0.582 RESID 32 (C): H 8.467 8.467 7.904 0.563 RESID 33 (C): N 120.753 120.753 122.275 -1.522 RESID 33 (C): HA 5.291 5.291 4.980 0.311 RESID 33 (C): H 7.365 7.365 8.100 -0.735 RESID 34 (E): N 128.062 128.062 128.643 -0.581 RESID 34 (E): HA 4.682 4.682 4.594 0.088 RESID 34 (E): H 9.742 9.742 8.189 1.553 RESID 35 (Q): N 124.793 124.793 121.991 2.802 RESID 35 (Q): HA 3.999 3.999 3.921 0.078 RESID 35 (Q): H 9.453 9.453 9.101 0.352 RESID 36 (C): N 104.799 104.799 112.423 -7.624 RESID 36 (C): HA 4.801 4.801 4.172 0.629 RESID 36 (C): H 8.492 8.492 8.425 0.067 RESID 37 (K): N 120.580 120.580 117.949 2.631 RESID 37 (K): HA 4.703 4.703 4.375 0.328 RESID 37 (K): H 8.024 8.024 7.507 0.517 RESID 38 (F): N 119.267 119.267 120.441 -1.174 RESID 38 (F): HA 5.141 5.141 4.484 0.657 RESID 38 (F): H 8.276 8.276 8.363 -0.087 RESID 39 (S): N 120.055 120.055 119.045 1.010 RESID 39 (S): HA 4.274 4.274 4.349 -0.075 RESID 39 (S): H 9.044 9.044 8.296 0.748 RESID 40 (R): N 121.118 121.118 120.587 0.531 RESID 40 (R): HA 4.101 4.101 4.223 -0.122 RESID 40 (R): H 8.573 8.573 8.433 0.140 RESID 41 (A): N 123.139 123.139 122.786 0.353 RESID 41 (A): HA 3.724 3.724 4.402 -0.678 RESID 41 (A): H 8.501 8.501 8.158 0.343 RESID 42 (G): N 109.789 109.789 108.297 1.492 RESID 42 (G): H 8.619 8.619 8.701 -0.082 RESID 43 (K): N 122.160 122.160 120.664 1.496 RESID 43 (K): HA 4.149 4.149 4.612 -0.463 RESID 43 (K): H 7.535 7.535 7.345 0.190 RESID 44 (I): N 128.214 128.214 127.944 0.270 RESID 44 (I): HA 4.118 4.118 4.423 -0.305 RESID 44 (I): H 8.902 8.902 8.764 0.138 RESID 45 (C): N 123.076 123.076 124.406 -1.330 RESID 45 (C): HA 5.191 5.191 4.516 0.675 RESID 45 (C): H 9.417 9.417 8.142 1.275 RESID 46 (R): N 122.593 122.593 118.565 4.028 RESID 46 (R): HA 4.475 4.475 4.532 -0.057 RESID 46 (R): H 7.611 7.611 7.527 0.084 RESID 47 (I): N 126.701 126.701 124.485 2.216 RESID 47 (I): HA 4.288 4.288 4.149 0.139 RESID 47 (I): H 8.517 8.517 8.425 0.092 RESID 48 (A): N 130.503 130.503 132.153 -1.650 RESID 48 (A): HA 4.323 4.323 4.728 -0.405 RESID 48 (A): H 9.374 9.374 8.242 1.132 RESID 49 (R): N 118.315 118.315 120.576 -2.261 RESID 49 (R): HA 4.398 4.398 4.626 -0.228 RESID 49 (R): H 8.331 8.331 8.685 -0.354 RESID 50 (G): N 109.557 109.557 113.061 -3.504 RESID 50 (G): H 8.426 8.426 8.506 -0.080 RESID 51 (D): N 120.231 120.231 120.143 0.088 RESID 51 (D): HA 4.659 4.659 4.559 0.100 RESID 51 (D): H 8.610 8.610 6.890 1.720 RESID 52 (W): N 118.920 118.920 118.790 0.130 RESID 52 (W): HA 4.796 4.796 5.090 -0.294 RESID 52 (W): H 7.862 7.862 7.186 0.676 RESID 53 (N): N 116.604 116.604 120.223 -3.619 RESID 53 (N): HA 4.800 4.800 4.838 -0.038 RESID 53 (N): H 8.325 8.325 8.592 -0.267 RESID 54 (D): N 119.405 119.405 119.072 0.333 RESID 54 (D): HA 4.704 4.704 4.758 -0.055 RESID 54 (D): H 8.186 8.186 8.351 -0.165 RESID 55 (D): N 120.911 120.911 120.059 0.852 RESID 55 (D): HA 5.051 5.051 4.844 0.207 RESID 55 (D): H 8.640 8.640 8.202 0.438 RESID 56 (R): N 119.204 119.204 122.622 -3.418 RESID 56 (R): HA 5.341 5.341 4.889 0.452 RESID 56 (R): H 8.234 8.234 8.382 -0.148 RESID 57 (C): N 119.250 119.250 126.088 -6.838 RESID 57 (C): HA 4.884 4.884 4.521 0.363 RESID 57 (C): H 9.344 9.344 8.993 0.351 RESID 58 (T): N 112.882 112.882 114.525 -1.643 RESID 58 (T): HA 4.442 4.442 4.162 0.280 RESID 58 (T): H 10.180 10.180 8.806 1.374 RESID 59 (G): N 111.190 111.190 108.742 2.448 RESID 59 (G): H 8.546 8.546 8.222 0.324 RESID 60 (Q): N 114.377 114.377 118.374 -3.997 RESID 60 (Q): HA 4.298 4.298 4.191 0.107 RESID 60 (Q): H 7.986 7.986 8.068 -0.082 RESID 61 (S): N 110.403 110.403 117.563 -7.160 RESID 61 (S): HA 3.880 3.880 4.266 -0.386 RESID 61 (S): H 6.630 6.630 7.500 -0.870 RESID 62 (A): N 125.118 125.118 127.446 -2.328 RESID 62 (A): HA 4.435 4.435 4.309 0.126 RESID 62 (A): H 9.027 9.027 8.162 0.865 RESID 63 (D): N 116.936 116.936 118.339 -1.403 RESID 63 (D): HA 4.895 4.895 4.690 0.205 RESID 63 (D): H 8.080 8.080 7.980 0.100 RESID 64 (C): N 121.286 121.286 123.323 -2.037 RESID 64 (C): HA 5.403 5.403 4.376 1.027 RESID 64 (C): H 8.924 8.924 8.111 0.813 RESID 65 (P): HA 4.375 4.375 4.473 -0.098 RESID 66 (R): N 118.950 118.950 117.136 1.814 RESID 66 (R): HA 4.362 4.362 4.022 0.340 RESID 66 (R): H 8.203 8.203 8.012 0.191 RESID 67 (Y): N 123.890 123.890 120.820 3.070 RESID 67 (Y): HA 4.459 4.459 4.624 -0.165 RESID 67 (Y): H 8.650 8.650 8.199 0.451 N HA C CA CB H RESID 3 (E): 0.873 -0.123 ----- ----- ----- 0.069 RESID 4 (C): 1.213 0.188 ----- ----- ----- 0.440 RESID 5 (D): -6.042 -0.052 ----- ----- ----- -0.467 RESID 6 (C): -5.839 0.109 ----- ----- ----- -0.600 RESID 7 (S): 1.010 -0.215 ----- ----- ----- 0.826 RESID 8 (S): -1.582 0.217 ----- ----- ----- 0.395 RESID 9 (P): ----- 0.117 ----- ----- ----- ----- RESID 10 (E): -2.096 -0.141 ----- ----- ----- 0.133 RESID 11 (N): 1.211 -0.233 ----- ----- ----- -0.344 RESID 12 (P): ----- 0.069 ----- ----- ----- ----- RESID 13 (C): 0.511 -0.022 ----- ----- ----- 0.824 RESID 14 (C): -6.495 0.011 ----- ----- ----- 0.027 RESID 15 (D): -4.093 0.049 ----- ----- ----- -0.614 RESID 16 (A): 1.292 -0.022 ----- ----- ----- 0.495 RESID 17 (A): -15.218 0.279 ----- ----- ----- 0.617 RESID 18 (T): -5.337 0.090 ----- ----- ----- 0.166 RESID 19 (C): -1.883 0.479 ----- ----- ----- 0.028 RESID 20 (K): -0.422 0.216 ----- ----- ----- 0.429 RESID 21 (L): -0.035 -0.280 ----- ----- ----- 0.796 RESID 22 (R): -4.172 0.000 ----- ----- ----- 0.236 RESID 23 (P): ----- -0.098 ----- ----- ----- ----- RESID 24 (G): 6.117 ----- ----- ----- ----- 0.407 RESID 25 (A): -1.180 -0.044 ----- ----- ----- -0.077 RESID 26 (Q): -5.122 -0.009 ----- ----- ----- 0.648 RESID 27 (C): 1.706 -0.361 ----- ----- ----- 0.682 RESID 28 (G): -4.301 ----- ----- ----- ----- 0.430 RESID 29 (E): -0.234 0.323 ----- ----- ----- 0.135 RESID 30 (G): 1.453 ----- ----- ----- ----- 0.281 RESID 31 (L): 0.320 -0.036 ----- ----- ----- 0.816 RESID 32 (C): -0.554 0.582 ----- ----- ----- 0.563 RESID 33 (C): -1.522 0.311 ----- ----- ----- -0.735 RESID 34 (E): -0.581 0.088 ----- ----- ----- 1.553 RESID 35 (Q): 2.802 0.078 ----- ----- ----- 0.352 RESID 36 (C): -7.624 0.629 ----- ----- ----- 0.067 RESID 37 (K): 2.631 0.328 ----- ----- ----- 0.517 RESID 38 (F): -1.174 0.657 ----- ----- ----- -0.087 RESID 39 (S): 1.010 -0.075 ----- ----- ----- 0.748 RESID 40 (R): 0.531 -0.122 ----- ----- ----- 0.140 RESID 41 (A): 0.353 -0.678 ----- ----- ----- 0.343 RESID 42 (G): 1.492 ----- ----- ----- ----- -0.082 RESID 43 (K): 1.496 -0.463 ----- ----- ----- 0.190 RESID 44 (I): 0.270 -0.305 ----- ----- ----- 0.138 RESID 45 (C): -1.330 0.675 ----- ----- ----- 1.275 RESID 46 (R): 4.028 -0.057 ----- ----- ----- 0.084 RESID 47 (I): 2.216 0.139 ----- ----- ----- 0.092 RESID 48 (A): -1.650 -0.405 ----- ----- ----- 1.132 RESID 49 (R): -2.261 -0.228 ----- ----- ----- -0.354 RESID 50 (G): -3.504 ----- ----- ----- ----- -0.080 RESID 51 (D): 0.088 0.100 ----- ----- ----- 1.720 RESID 52 (W): 0.130 -0.294 ----- ----- ----- 0.676 RESID 53 (N): -3.619 -0.038 ----- ----- ----- -0.267 RESID 54 (D): 0.333 -0.055 ----- ----- ----- -0.165 RESID 55 (D): 0.852 0.207 ----- ----- ----- 0.438 RESID 56 (R): -3.418 0.452 ----- ----- ----- -0.148 RESID 57 (C): -6.838 0.363 ----- ----- ----- 0.351 RESID 58 (T): -1.643 0.280 ----- ----- ----- 1.374 RESID 59 (G): 2.448 ----- ----- ----- ----- 0.324 RESID 60 (Q): -3.997 0.107 ----- ----- ----- -0.082 RESID 61 (S): -7.160 -0.386 ----- ----- ----- -0.870 RESID 62 (A): -2.328 0.126 ----- ----- ----- 0.865 RESID 63 (D): -1.403 0.205 ----- ----- ----- 0.100 RESID 64 (C): -2.037 1.027 ----- ----- ----- 0.813 RESID 65 (P): ----- -0.098 ----- ----- ----- ----- RESID 66 (R): 1.814 0.340 ----- ----- ----- 0.191 RESID 67 (Y): 3.070 -0.165 ----- ----- ----- 0.451 DATA CS_STAT_INFO N RMS: 3.644 ppm Count: 62 Average Difference: 1.271 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 71 Average Difference: -0.119 +/- 0.351 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: 0.598 ppm Count: 62 Average Difference: -0.293 +/- 0.525 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 120.685 120.685 120.921 -0.236 RESID 2 (K): H 8.331 8.331 8.351 -0.020 RESID 3 (E): N 120.726 120.726 116.446 4.280 RESID 3 (E): HA 4.322 4.322 4.438 -0.116 RESID 3 (E): H 8.659 8.659 8.044 0.615 RESID 4 (C): N 119.143 119.143 120.874 -1.731 RESID 4 (C): HA 4.975 4.975 4.741 0.234 RESID 4 (C): H 8.116 8.116 7.983 0.133 RESID 5 (D): N 119.126 119.126 125.398 -6.272 RESID 5 (D): HA 4.817 4.817 4.825 -0.008 RESID 5 (D): H 8.776 8.776 9.153 -0.377 RESID 6 (C): N 112.124 112.124 116.359 -4.235 RESID 6 (C): HA 4.931 4.931 4.779 0.152 RESID 6 (C): H 6.975 6.975 7.622 -0.647 RESID 7 (S): N 118.845 118.845 116.595 2.250 RESID 7 (S): HA 4.226 4.226 4.395 -0.169 RESID 7 (S): H 9.659 9.659 8.663 0.996 RESID 8 (S): N 115.212 115.212 117.918 -2.706 RESID 8 (S): HA 5.137 5.137 4.799 0.338 RESID 8 (S): H 7.862 7.862 7.790 0.072 RESID 9 (P): HA 4.559 4.559 4.495 0.064 RESID 10 (E): N 116.255 116.255 116.855 -0.600 RESID 10 (E): HA 4.294 4.294 4.486 -0.192 RESID 10 (E): H 8.244 8.244 8.188 0.056 RESID 11 (N): N 120.176 120.176 119.551 0.625 RESID 11 (N): HA 4.794 4.794 4.900 -0.106 RESID 11 (N): H 7.260 7.260 7.484 -0.224 RESID 12 (P): HA 4.704 4.704 4.492 0.212 RESID 13 (C): N 117.315 117.315 116.770 0.545 RESID 13 (C): HA 4.648 4.648 4.473 0.175 RESID 13 (C): H 8.931 8.931 8.224 0.707 RESID 14 (C): N 111.828 111.828 118.543 -6.715 RESID 14 (C): HA 5.056 5.056 4.662 0.394 RESID 14 (C): H 7.543 7.543 7.379 0.164 RESID 15 (D): N 120.797 120.797 126.167 -5.370 RESID 15 (D): HA 4.570 4.570 4.486 0.084 RESID 15 (D): H 8.212 8.212 8.855 -0.643 RESID 16 (A): N 130.631 130.631 129.853 0.778 RESID 16 (A): HA 4.148 4.148 4.096 0.052 RESID 16 (A): H 8.996 8.996 8.576 0.420 RESID 17 (A): N 104.931 104.931 121.754 -16.823 RESID 17 (A): HA 4.361 4.361 4.021 0.340 RESID 17 (A): H 8.669 8.669 8.401 0.268 RESID 18 (T): N 104.831 104.831 104.474 0.357 RESID 18 (T): HA 4.445 4.445 4.372 0.073 RESID 18 (T): H 7.743 7.743 7.617 0.126 RESID 19 (C): N 118.516 118.516 120.327 -1.811 RESID 19 (C): HA 4.642 4.642 4.100 0.542 RESID 19 (C): H 8.601 8.601 8.426 0.175 RESID 20 (K): N 117.755 117.755 117.882 -0.127 RESID 20 (K): HA 4.945 4.945 4.780 0.165 RESID 20 (K): H 7.964 7.964 7.547 0.417 RESID 21 (L): N 119.922 119.922 121.498 -1.576 RESID 21 (L): HA 4.285 4.285 4.331 -0.046 RESID 21 (L): H 9.211 9.211 8.621 0.590 RESID 22 (R): N 121.994 121.994 125.718 -3.724 RESID 22 (R): HA 4.448 4.448 4.350 0.098 RESID 22 (R): H 8.490 8.490 8.100 0.390 RESID 23 (P): HA 4.389 4.389 4.502 -0.113 RESID 24 (G): N 113.118 113.118 105.806 7.312 RESID 24 (G): H 8.830 8.830 8.374 0.456 RESID 25 (A): N 122.763 122.763 121.597 1.166 RESID 25 (A): HA 4.540 4.540 4.239 0.301 RESID 25 (A): H 7.942 7.942 7.230 0.712 RESID 26 (Q): N 117.396 117.396 119.665 -2.269 RESID 26 (Q): HA 4.113 4.113 3.884 0.229 RESID 26 (Q): H 8.827 8.827 8.204 0.623 RESID 27 (C): N 112.799 112.799 116.744 -3.945 RESID 27 (C): HA 4.555 4.555 4.541 0.014 RESID 27 (C): H 7.805 7.805 7.150 0.655 RESID 28 (G): N 104.351 104.351 108.970 -4.619 RESID 28 (G): H 9.163 9.163 8.572 0.591 RESID 29 (E): N 117.534 117.534 117.765 -0.231 RESID 29 (E): HA 4.782 4.782 4.486 0.296 RESID 29 (E): H 7.844 7.844 7.638 0.206 RESID 30 (G): N 107.933 107.933 107.702 0.231 RESID 30 (G): H 8.391 8.391 8.062 0.329 RESID 31 (L): N 120.439 120.439 120.913 -0.474 RESID 31 (L): HA 4.354 4.354 4.284 0.070 RESID 31 (L): H 8.960 8.960 8.247 0.713 RESID 32 (C): N 114.457 114.457 119.592 -5.135 RESID 32 (C): HA 5.108 5.108 4.683 0.425 RESID 32 (C): H 8.467 8.467 7.853 0.614 RESID 33 (C): N 120.753 120.753 121.700 -0.947 RESID 33 (C): HA 5.291 5.291 5.540 -0.249 RESID 33 (C): H 7.365 7.365 7.973 -0.608 RESID 34 (E): N 128.062 128.062 125.546 2.516 RESID 34 (E): HA 4.682 4.682 4.404 0.278 RESID 34 (E): H 9.742 9.742 8.167 1.575 RESID 35 (Q): N 124.793 124.793 122.391 2.402 RESID 35 (Q): HA 3.999 3.999 4.042 -0.043 RESID 35 (Q): H 9.453 9.453 8.845 0.608 RESID 36 (C): N 104.799 104.799 114.282 -9.483 RESID 36 (C): HA 4.801 4.801 4.185 0.616 RESID 36 (C): H 8.492 8.492 8.341 0.151 RESID 37 (K): N 120.580 120.580 116.585 3.995 RESID 37 (K): HA 4.703 4.703 4.434 0.269 RESID 37 (K): H 8.024 8.024 7.508 0.516 RESID 38 (F): N 119.267 119.267 120.000 -0.733 RESID 38 (F): HA 5.141 5.141 5.025 0.116 RESID 38 (F): H 8.276 8.276 8.410 -0.134 RESID 39 (S): N 120.055 120.055 120.621 -0.566 RESID 39 (S): HA 4.274 4.274 4.370 -0.096 RESID 39 (S): H 9.044 9.044 8.727 0.317 RESID 40 (R): N 121.118 121.118 120.594 0.524 RESID 40 (R): HA 4.101 4.101 4.455 -0.354 RESID 40 (R): H 8.573 8.573 8.449 0.124 RESID 41 (A): N 123.139 123.139 122.396 0.743 RESID 41 (A): HA 3.724 3.724 4.476 -0.752 RESID 41 (A): H 8.501 8.501 8.315 0.186 RESID 42 (G): N 109.789 109.789 107.622 2.167 RESID 42 (G): H 8.619 8.619 8.415 0.204 RESID 43 (K): N 122.160 122.160 120.548 1.612 RESID 43 (K): HA 4.149 4.149 4.517 -0.368 RESID 43 (K): H 7.535 7.535 7.262 0.273 RESID 44 (I): N 128.214 128.214 129.929 -1.715 RESID 44 (I): HA 4.118 4.118 4.345 -0.227 RESID 44 (I): H 8.902 8.902 8.683 0.219 RESID 45 (C): N 123.076 123.076 123.579 -0.503 RESID 45 (C): HA 5.191 5.191 4.228 0.963 RESID 45 (C): H 9.417 9.417 8.708 0.709 RESID 46 (R): N 122.593 122.593 118.819 3.774 RESID 46 (R): HA 4.475 4.475 4.571 -0.096 RESID 46 (R): H 7.611 7.611 7.489 0.122 RESID 47 (I): N 126.701 126.701 119.561 7.140 RESID 47 (I): HA 4.288 4.288 4.621 -0.333 RESID 47 (I): H 8.517 8.517 8.438 0.079 RESID 48 (A): N 130.503 130.503 127.968 2.535 RESID 48 (A): HA 4.323 4.323 4.551 -0.228 RESID 48 (A): H 9.374 9.374 9.068 0.306 RESID 49 (R): N 118.315 118.315 125.795 -7.480 RESID 49 (R): HA 4.398 4.398 4.088 0.310 RESID 49 (R): H 8.331 8.331 8.342 -0.011 RESID 50 (G): N 109.557 109.557 112.535 -2.978 RESID 50 (G): H 8.426 8.426 8.073 0.353 RESID 51 (D): N 120.231 120.231 117.460 2.771 RESID 51 (D): HA 4.659 4.659 4.359 0.300 RESID 51 (D): H 8.610 8.610 7.085 1.525 RESID 52 (W): N 118.920 118.920 120.610 -1.690 RESID 52 (W): HA 4.796 4.796 4.501 0.295 RESID 52 (W): H 7.862 7.862 6.952 0.910 RESID 53 (N): N 116.604 116.604 119.069 -2.465 RESID 53 (N): HA 4.800 4.800 4.614 0.186 RESID 53 (N): H 8.325 8.325 8.392 -0.067 RESID 54 (D): N 119.405 119.405 121.190 -1.785 RESID 54 (D): HA 4.704 4.704 4.756 -0.052 RESID 54 (D): H 8.186 8.186 8.392 -0.206 RESID 55 (D): N 120.911 120.911 119.744 1.167 RESID 55 (D): HA 5.051 5.051 5.007 0.044 RESID 55 (D): H 8.640 8.640 8.931 -0.291 RESID 56 (R): N 119.204 119.204 123.381 -4.177 RESID 56 (R): HA 5.341 5.341 5.095 0.246 RESID 56 (R): H 8.234 8.234 8.511 -0.277 RESID 57 (C): N 119.250 119.250 125.544 -6.294 RESID 57 (C): HA 4.884 4.884 4.442 0.442 RESID 57 (C): H 9.344 9.344 8.860 0.484 RESID 58 (T): N 112.882 112.882 112.548 0.334 RESID 58 (T): HA 4.442 4.442 4.096 0.346 RESID 58 (T): H 10.180 10.180 8.507 1.673 RESID 59 (G): N 111.190 111.190 109.033 2.157 RESID 59 (G): H 8.546 8.546 8.178 0.368 RESID 60 (Q): N 114.377 114.377 119.653 -5.276 RESID 60 (Q): HA 4.298 4.298 4.185 0.113 RESID 60 (Q): H 7.986 7.986 7.636 0.350 RESID 61 (S): N 110.403 110.403 117.142 -6.739 RESID 61 (S): HA 3.880 3.880 4.073 -0.193 RESID 61 (S): H 6.630 6.630 7.258 -0.628 RESID 62 (A): N 125.118 125.118 126.341 -1.223 RESID 62 (A): HA 4.435 4.435 4.622 -0.187 RESID 62 (A): H 9.027 9.027 8.412 0.615 RESID 63 (D): N 116.936 116.936 119.525 -2.589 RESID 63 (D): HA 4.895 4.895 4.690 0.205 RESID 63 (D): H 8.080 8.080 8.001 0.079 RESID 64 (C): N 121.286 121.286 122.171 -0.885 RESID 64 (C): HA 5.403 5.403 4.314 1.089 RESID 64 (C): H 8.924 8.924 7.995 0.929 RESID 65 (P): HA 4.375 4.375 4.580 -0.205 RESID 66 (R): N 118.950 118.950 116.311 2.639 RESID 66 (R): HA 4.362 4.362 4.386 -0.024 RESID 66 (R): H 8.203 8.203 8.043 0.160 RESID 67 (Y): N 123.890 123.890 120.511 3.379 RESID 67 (Y): HA 4.459 4.459 4.651 -0.192 RESID 67 (Y): H 8.650 8.650 8.348 0.302 N HA C CA CB H RESID 3 (E): 4.280 -0.116 ----- ----- ----- 0.615 RESID 4 (C): -1.731 0.234 ----- ----- ----- 0.133 RESID 5 (D): -6.272 -0.008 ----- ----- ----- -0.377 RESID 6 (C): -4.235 0.152 ----- ----- ----- -0.647 RESID 7 (S): 2.250 -0.169 ----- ----- ----- 0.996 RESID 8 (S): -2.706 0.338 ----- ----- ----- 0.072 RESID 9 (P): ----- 0.064 ----- ----- ----- ----- RESID 10 (E): -0.600 -0.192 ----- ----- ----- 0.056 RESID 11 (N): 0.625 -0.106 ----- ----- ----- -0.224 RESID 12 (P): ----- 0.212 ----- ----- ----- ----- RESID 13 (C): 0.545 0.175 ----- ----- ----- 0.707 RESID 14 (C): -6.715 0.394 ----- ----- ----- 0.164 RESID 15 (D): -5.370 0.084 ----- ----- ----- -0.643 RESID 16 (A): 0.778 0.052 ----- ----- ----- 0.420 RESID 17 (A): -16.823 0.340 ----- ----- ----- 0.268 RESID 18 (T): 0.357 0.073 ----- ----- ----- 0.126 RESID 19 (C): -1.811 0.542 ----- ----- ----- 0.175 RESID 20 (K): -0.127 0.165 ----- ----- ----- 0.417 RESID 21 (L): -1.576 -0.046 ----- ----- ----- 0.590 RESID 22 (R): -3.724 0.098 ----- ----- ----- 0.390 RESID 23 (P): ----- -0.113 ----- ----- ----- ----- RESID 24 (G): 7.312 ----- ----- ----- ----- 0.456 RESID 25 (A): 1.166 0.301 ----- ----- ----- 0.712 RESID 26 (Q): -2.269 0.229 ----- ----- ----- 0.623 RESID 27 (C): -3.945 0.014 ----- ----- ----- 0.655 RESID 28 (G): -4.619 ----- ----- ----- ----- 0.591 RESID 29 (E): -0.231 0.296 ----- ----- ----- 0.206 RESID 30 (G): 0.231 ----- ----- ----- ----- 0.329 RESID 31 (L): -0.474 0.070 ----- ----- ----- 0.713 RESID 32 (C): -5.135 0.425 ----- ----- ----- 0.614 RESID 33 (C): -0.947 -0.249 ----- ----- ----- -0.608 RESID 34 (E): 2.516 0.278 ----- ----- ----- 1.575 RESID 35 (Q): 2.402 -0.043 ----- ----- ----- 0.608 RESID 36 (C): -9.483 0.616 ----- ----- ----- 0.151 RESID 37 (K): 3.995 0.269 ----- ----- ----- 0.516 RESID 38 (F): -0.733 0.116 ----- ----- ----- -0.134 RESID 39 (S): -0.566 -0.096 ----- ----- ----- 0.317 RESID 40 (R): 0.524 -0.354 ----- ----- ----- 0.124 RESID 41 (A): 0.743 -0.752 ----- ----- ----- 0.186 RESID 42 (G): 2.167 ----- ----- ----- ----- 0.204 RESID 43 (K): 1.612 -0.368 ----- ----- ----- 0.273 RESID 44 (I): -1.715 -0.227 ----- ----- ----- 0.219 RESID 45 (C): -0.503 0.963 ----- ----- ----- 0.709 RESID 46 (R): 3.774 -0.096 ----- ----- ----- 0.122 RESID 47 (I): 7.140 -0.333 ----- ----- ----- 0.079 RESID 48 (A): 2.535 -0.228 ----- ----- ----- 0.306 RESID 49 (R): -7.480 0.310 ----- ----- ----- -0.011 RESID 50 (G): -2.978 ----- ----- ----- ----- 0.353 RESID 51 (D): 2.771 0.300 ----- ----- ----- 1.525 RESID 52 (W): -1.690 0.295 ----- ----- ----- 0.910 RESID 53 (N): -2.465 0.186 ----- ----- ----- -0.067 RESID 54 (D): -1.785 -0.052 ----- ----- ----- -0.206 RESID 55 (D): 1.167 0.044 ----- ----- ----- -0.291 RESID 56 (R): -4.177 0.246 ----- ----- ----- -0.277 RESID 57 (C): -6.294 0.442 ----- ----- ----- 0.484 RESID 58 (T): 0.334 0.346 ----- ----- ----- 1.673 RESID 59 (G): 2.157 ----- ----- ----- ----- 0.368 RESID 60 (Q): -5.276 0.113 ----- ----- ----- 0.350 RESID 61 (S): -6.739 -0.193 ----- ----- ----- -0.628 RESID 62 (A): -1.223 -0.187 ----- ----- ----- 0.615 RESID 63 (D): -2.589 0.205 ----- ----- ----- 0.079 RESID 64 (C): -0.885 1.089 ----- ----- ----- 0.929 RESID 65 (P): ----- -0.205 ----- ----- ----- ----- RESID 66 (R): 2.639 -0.024 ----- ----- ----- 0.160 RESID 67 (Y): 3.379 -0.192 ----- ----- ----- 0.302 DATA CS_STAT_INFO N RMS: 4.104 ppm Count: 62 Average Difference: 1.109 +/- 3.983 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 71 Average Difference: -0.141 +/- 0.345 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: 0.565 ppm Count: 62 Average Difference: -0.307 +/- 0.479 ppm