For BMRB entry 25974: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 122.176 -2.258 RESID 2 (K): HA 5.230 5.230 3.955 1.275 RESID 2 (K): H 8.167 8.167 8.187 -0.020 RESID 3 (Y): N 122.493 122.493 123.107 -0.614 RESID 3 (Y): HA 4.809 4.809 4.603 0.206 RESID 3 (Y): H 8.939 8.939 8.145 0.794 RESID 4 (T): N 117.297 117.297 117.673 -0.376 RESID 4 (T): HA 5.042 5.042 4.660 0.382 RESID 4 (T): H 8.885 8.885 8.538 0.347 RESID 5 (G): N 115.452 115.452 112.902 2.550 RESID 5 (G): H 9.135 9.135 9.073 0.062 RESID 6 (K): N 121.001 121.001 117.005 3.996 RESID 6 (K): HA 5.378 5.378 5.174 0.204 RESID 6 (K): H 8.422 8.422 8.133 0.289 RESID 7 (C): N 122.647 122.647 117.505 5.142 RESID 7 (C): HA 6.297 6.297 5.250 1.047 RESID 7 (C): H 9.767 9.767 8.880 0.887 RESID 8 (T): N 113.493 113.493 113.459 0.034 RESID 8 (T): HA 4.704 4.704 4.988 -0.284 RESID 8 (T): H 8.716 8.716 8.016 0.700 RESID 9 (K): N 127.640 127.640 125.870 1.770 RESID 9 (K): HA 3.493 3.493 4.095 -0.602 RESID 9 (K): H 8.947 8.947 8.561 0.386 RESID 10 (S): N 116.726 116.726 115.285 1.441 RESID 10 (S): HA 4.006 4.006 4.193 -0.187 RESID 10 (S): H 9.484 9.484 7.772 1.712 RESID 11 (K): N 116.973 116.973 117.100 -0.127 RESID 11 (K): HA 4.153 4.153 4.446 -0.293 RESID 11 (K): H 7.051 7.051 7.754 -0.703 RESID 12 (N): N 120.652 120.652 118.772 1.880 RESID 12 (N): HA 4.566 4.566 4.397 0.169 RESID 12 (N): H 7.590 7.590 8.306 -0.716 RESID 13 (E): N 115.322 115.322 123.015 -7.693 RESID 13 (E): HA 4.896 4.896 4.425 0.471 RESID 13 (E): H 7.290 7.290 8.337 -1.047 RESID 14 (C): N 123.345 123.345 126.115 -2.770 RESID 14 (C): HA 4.639 4.639 4.474 0.165 RESID 14 (C): H 9.588 9.588 8.944 0.644 RESID 15 (K): N 110.722 110.722 130.634 -19.912 RESID 15 (K): HA 4.946 4.946 5.544 -0.598 RESID 15 (K): H 8.636 8.636 8.659 -0.023 RESID 16 (Y): N 126.630 126.630 119.993 6.637 RESID 16 (Y): HA 4.899 4.899 4.864 0.035 RESID 16 (Y): H 8.998 8.998 9.168 -0.170 RESID 17 (K): N 120.977 120.977 117.920 3.057 RESID 17 (K): HA 4.406 4.406 4.723 -0.317 RESID 17 (K): H 8.421 8.421 8.147 0.274 RESID 18 (N): N 122.224 122.224 120.170 2.054 RESID 18 (N): HA 4.102 4.102 4.318 -0.216 RESID 18 (N): H 7.735 7.735 8.134 -0.399 RESID 19 (D): N 117.436 117.436 119.184 -1.748 RESID 19 (D): HA 4.384 4.384 4.571 -0.187 RESID 19 (D): H 8.238 8.238 8.140 0.098 RESID 20 (A): N 120.895 120.895 120.222 0.673 RESID 20 (A): HA 4.409 4.409 4.460 -0.051 RESID 20 (A): H 7.419 7.419 7.933 -0.514 RESID 21 (G): N 127.668 127.668 107.324 20.344 RESID 21 (G): H 8.170 8.170 8.108 0.062 RESID 22 (K): N 120.354 120.354 122.373 -2.019 RESID 22 (K): HA 4.309 4.309 4.184 0.125 RESID 22 (K): H 7.682 7.682 7.855 -0.173 RESID 23 (D): N 126.398 126.398 127.201 -0.803 RESID 23 (D): HA 4.256 4.256 4.505 -0.249 RESID 23 (D): H 8.610 8.610 8.456 0.154 RESID 24 (T): N 122.770 122.770 119.281 3.489 RESID 24 (T): HA 4.012 4.012 4.203 -0.191 RESID 24 (T): H 8.782 8.782 8.635 0.147 RESID 25 (F): N 122.423 122.423 124.414 -1.991 RESID 25 (F): HA 5.404 5.404 5.251 0.153 RESID 25 (F): H 8.328 8.328 8.284 0.044 RESID 26 (I): N 123.029 123.029 120.874 2.155 RESID 26 (I): HA 4.614 4.614 4.502 0.112 RESID 26 (I): H 9.138 9.138 8.888 0.250 RESID 27 (K): N 127.077 127.077 127.548 -0.471 RESID 27 (K): HA 4.163 4.163 4.265 -0.102 RESID 27 (K): H 8.335 8.335 8.289 0.046 RESID 28 (C): N 120.248 120.248 119.773 0.475 RESID 28 (C): HA 4.659 4.659 4.892 -0.233 RESID 28 (C): H 8.618 8.618 8.799 -0.181 RESID 29 (P): HA 4.426 4.426 4.293 0.133 RESID 30 (K): N 115.643 115.643 119.521 -3.878 RESID 30 (K): HA 3.949 3.949 3.867 0.082 RESID 30 (K): H 8.002 8.002 8.324 -0.322 RESID 31 (F): N 116.470 116.470 117.535 -1.065 RESID 31 (F): HA 4.504 4.504 4.664 -0.160 RESID 31 (F): H 6.308 6.308 7.624 -1.316 RESID 32 (D): HA 4.144 4.144 4.400 -0.256 RESID 33 (N): N 113.110 113.110 116.295 -3.185 RESID 33 (N): HA 4.673 4.673 4.753 -0.080 RESID 33 (N): H 8.564 8.564 8.126 0.438 RESID 34 (K): N 120.347 120.347 118.530 1.817 RESID 34 (K): HA 4.984 4.984 4.493 0.491 RESID 34 (K): H 7.914 7.914 8.018 -0.104 RESID 35 (K): N 117.863 117.863 118.243 -0.380 RESID 35 (K): HA 4.608 4.608 4.298 0.310 RESID 35 (K): H 7.005 7.005 7.551 -0.546 RESID 36 (C): N 118.915 118.915 119.683 -0.768 RESID 36 (C): HA 4.857 4.857 4.349 0.508 RESID 36 (C): H 8.817 8.817 8.518 0.299 RESID 37 (T): N 121.008 121.008 114.571 6.437 RESID 37 (T): HA 4.300 4.300 4.438 -0.138 RESID 37 (T): H 9.980 9.980 8.718 1.262 RESID 38 (K): N 122.326 122.326 121.742 0.584 RESID 38 (K): HA 4.137 4.137 4.540 -0.403 RESID 38 (K): H 7.287 7.287 7.514 -0.227 RESID 39 (D): N 125.238 125.238 121.584 3.654 RESID 39 (D): HA 4.578 4.578 4.581 -0.003 RESID 39 (D): H 8.817 8.817 8.479 0.338 RESID 40 (N): N 114.713 114.713 120.838 -6.125 RESID 40 (N): HA 4.272 4.272 4.257 0.015 RESID 40 (N): H 9.532 9.532 8.851 0.681 RESID 41 (N): N 120.080 120.080 117.031 3.049 RESID 41 (N): HA 4.717 4.717 4.604 0.113 RESID 41 (N): H 7.742 7.742 7.781 -0.039 RESID 42 (K): N 118.956 118.956 119.728 -0.772 RESID 42 (K): HA 4.346 4.346 4.659 -0.313 RESID 42 (K): H 8.397 8.397 8.323 0.074 RESID 43 (C): N 112.235 112.235 120.829 -8.594 RESID 43 (C): HA 5.335 5.335 5.374 -0.039 RESID 43 (C): H 7.397 7.397 8.850 -1.453 RESID 44 (T): N 112.586 112.586 115.776 -3.190 RESID 44 (T): HA 5.221 5.221 5.076 0.145 RESID 44 (T): H 8.674 8.674 8.357 0.317 RESID 45 (V): N 121.814 121.814 123.380 -1.566 RESID 45 (V): HA 4.430 4.430 4.146 0.284 RESID 45 (V): H 8.555 8.555 8.628 -0.073 RESID 46 (D): N 126.626 126.626 127.907 -1.281 RESID 46 (D): HA 5.334 5.334 5.006 0.328 RESID 46 (D): H 8.519 8.519 8.199 0.320 RESID 47 (T): N 114.334 114.334 113.989 0.345 RESID 47 (T): HA 4.187 4.187 4.126 0.061 RESID 47 (T): H 9.116 9.116 8.545 0.571 RESID 48 (Y): N 124.010 124.010 123.105 0.905 RESID 48 (Y): HA 4.374 4.374 4.252 0.122 RESID 48 (Y): H 8.803 8.803 8.382 0.421 RESID 49 (N): N 113.668 113.668 113.697 -0.029 RESID 49 (N): HA 4.475 4.475 4.616 -0.141 RESID 49 (N): H 7.433 7.433 7.730 -0.297 RESID 50 (N): N 117.403 117.403 119.249 -1.846 RESID 50 (N): HA 4.199 4.199 4.319 -0.120 RESID 50 (N): H 7.863 7.863 8.011 -0.148 RESID 51 (A): N 121.102 121.102 125.420 -4.318 RESID 51 (A): HA 4.437 4.437 4.370 0.067 RESID 51 (A): H 7.853 7.853 7.534 0.319 RESID 52 (V): N 126.326 126.326 121.748 4.578 RESID 52 (V): HA 4.875 4.875 4.555 0.320 RESID 52 (V): H 8.297 8.297 8.277 0.020 RESID 53 (D): N 125.100 125.100 126.800 -1.700 RESID 53 (D): HA 4.795 4.795 5.210 -0.415 RESID 53 (D): H 8.519 8.519 8.466 0.053 RESID 54 (C): N 126.377 126.377 119.332 7.045 RESID 54 (C): HA 4.678 4.678 4.316 0.362 RESID 54 (C): H 8.609 8.609 8.205 0.404 N HA C CA CB H RESID 3 (Y): -0.614 0.206 ----- ----- ----- 0.794 RESID 4 (T): -0.376 0.382 ----- ----- ----- 0.347 RESID 5 (G): 2.550 ----- ----- ----- ----- 0.062 RESID 6 (K): 3.996 0.204 ----- ----- ----- 0.289 RESID 7 (C): 5.142 1.047 ----- ----- ----- 0.887 RESID 8 (T): 0.034 -0.284 ----- ----- ----- 0.700 RESID 9 (K): 1.770 -0.602 ----- ----- ----- 0.386 RESID 10 (S): 1.441 -0.187 ----- ----- ----- 1.712 RESID 11 (K): -0.127 -0.293 ----- ----- ----- -0.703 RESID 12 (N): 1.880 0.169 ----- ----- ----- -0.716 RESID 13 (E): -7.693 0.471 ----- ----- ----- -1.047 RESID 14 (C): -2.770 0.165 ----- ----- ----- 0.644 RESID 15 (K): -19.912 -0.598 ----- ----- ----- -0.023 RESID 16 (Y): 6.637 0.035 ----- ----- ----- -0.170 RESID 17 (K): 3.057 -0.317 ----- ----- ----- 0.274 RESID 18 (N): 2.054 -0.216 ----- ----- ----- -0.399 RESID 19 (D): -1.748 -0.187 ----- ----- ----- 0.098 RESID 20 (A): 0.673 -0.051 ----- ----- ----- -0.514 RESID 21 (G): 20.344 ----- ----- ----- ----- 0.062 RESID 22 (K): -2.019 0.125 ----- ----- ----- -0.173 RESID 23 (D): -0.803 -0.249 ----- ----- ----- 0.154 RESID 24 (T): 3.489 -0.191 ----- ----- ----- 0.147 RESID 25 (F): -1.991 0.153 ----- ----- ----- 0.044 RESID 26 (I): 2.155 0.112 ----- ----- ----- 0.250 RESID 27 (K): -0.471 -0.102 ----- ----- ----- 0.046 RESID 28 (C): 0.475 -0.233 ----- ----- ----- -0.181 RESID 29 (P): ----- 0.133 ----- ----- ----- ----- RESID 30 (K): -3.878 0.082 ----- ----- ----- -0.322 RESID 31 (F): -1.065 -0.160 ----- ----- ----- -1.316 RESID 32 (D): ----- -0.256 ----- ----- ----- ----- RESID 33 (N): -3.185 -0.080 ----- ----- ----- 0.438 RESID 34 (K): 1.817 0.491 ----- ----- ----- -0.104 RESID 35 (K): -0.380 0.310 ----- ----- ----- -0.546 RESID 36 (C): -0.768 0.508 ----- ----- ----- 0.299 RESID 37 (T): 6.437 -0.138 ----- ----- ----- 1.262 RESID 38 (K): 0.584 -0.403 ----- ----- ----- -0.227 RESID 39 (D): 3.654 -0.003 ----- ----- ----- 0.338 RESID 40 (N): -6.125 0.015 ----- ----- ----- 0.681 RESID 41 (N): 3.049 0.113 ----- ----- ----- -0.039 RESID 42 (K): -0.772 -0.313 ----- ----- ----- 0.074 RESID 43 (C): -8.594 -0.039 ----- ----- ----- -1.453 RESID 44 (T): -3.190 0.145 ----- ----- ----- 0.317 RESID 45 (V): -1.566 0.284 ----- ----- ----- -0.073 RESID 46 (D): -1.281 0.328 ----- ----- ----- 0.320 RESID 47 (T): 0.345 0.061 ----- ----- ----- 0.571 RESID 48 (Y): 0.905 0.122 ----- ----- ----- 0.421 RESID 49 (N): -0.029 -0.141 ----- ----- ----- -0.297 RESID 50 (N): -1.846 -0.120 ----- ----- ----- -0.148 RESID 51 (A): -4.318 0.067 ----- ----- ----- 0.319 RESID 52 (V): 4.578 0.320 ----- ----- ----- 0.020 RESID 53 (D): -1.700 -0.415 ----- ----- ----- 0.053 RESID 54 (C): 7.045 0.362 ----- ----- ----- 0.404 DATA CS_STAT_INFO N RMS: 5.136 ppm Count: 51 Average Difference: -0.091 +/- 5.186 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 55 Average Difference: -0.027 +/- 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: 0.565 ppm Count: 51 Average Difference: -0.077 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.866 -0.948 RESID 2 (K): HA 5.230 5.230 4.640 0.590 RESID 2 (K): H 8.167 8.167 7.844 0.323 RESID 3 (Y): N 122.493 122.493 126.017 -3.524 RESID 3 (Y): HA 4.809 4.809 4.723 0.086 RESID 3 (Y): H 8.939 8.939 9.197 -0.258 RESID 4 (T): N 117.297 117.297 115.440 1.857 RESID 4 (T): HA 5.042 5.042 4.672 0.370 RESID 4 (T): H 8.885 8.885 8.469 0.416 RESID 5 (G): N 115.452 115.452 112.038 3.414 RESID 5 (G): H 9.135 9.135 9.149 -0.014 RESID 6 (K): N 121.001 121.001 117.310 3.691 RESID 6 (K): HA 5.378 5.378 5.243 0.135 RESID 6 (K): H 8.422 8.422 8.012 0.410 RESID 7 (C): N 122.647 122.647 116.998 5.649 RESID 7 (C): HA 6.297 6.297 5.176 1.121 RESID 7 (C): H 9.767 9.767 8.923 0.844 RESID 8 (T): N 113.493 113.493 113.249 0.244 RESID 8 (T): HA 4.704 4.704 4.898 -0.194 RESID 8 (T): H 8.716 8.716 8.088 0.628 RESID 9 (K): N 127.640 127.640 125.546 2.094 RESID 9 (K): HA 3.493 3.493 4.093 -0.600 RESID 9 (K): H 8.947 8.947 8.392 0.555 RESID 10 (S): N 116.726 116.726 117.071 -0.345 RESID 10 (S): HA 4.006 4.006 4.213 -0.207 RESID 10 (S): H 9.484 9.484 7.860 1.624 RESID 11 (K): N 116.973 116.973 117.114 -0.141 RESID 11 (K): HA 4.153 4.153 4.471 -0.318 RESID 11 (K): H 7.051 7.051 8.302 -1.251 RESID 12 (N): N 120.652 120.652 118.676 1.976 RESID 12 (N): HA 4.566 4.566 4.500 0.066 RESID 12 (N): H 7.590 7.590 8.156 -0.566 RESID 13 (E): N 115.322 115.322 123.840 -8.518 RESID 13 (E): HA 4.896 4.896 4.438 0.458 RESID 13 (E): H 7.290 7.290 8.388 -1.098 RESID 14 (C): N 123.345 123.345 125.487 -2.142 RESID 14 (C): HA 4.639 4.639 4.714 -0.075 RESID 14 (C): H 9.588 9.588 8.731 0.857 RESID 15 (K): N 110.722 110.722 129.075 -18.353 RESID 15 (K): HA 4.946 4.946 5.568 -0.622 RESID 15 (K): H 8.636 8.636 8.452 0.184 RESID 16 (Y): N 126.630 126.630 120.169 6.461 RESID 16 (Y): HA 4.899 4.899 4.891 0.008 RESID 16 (Y): H 8.998 8.998 9.246 -0.248 RESID 17 (K): N 120.977 120.977 118.767 2.210 RESID 17 (K): HA 4.406 4.406 4.667 -0.261 RESID 17 (K): H 8.421 8.421 8.264 0.157 RESID 18 (N): N 122.224 122.224 118.749 3.475 RESID 18 (N): HA 4.102 4.102 4.126 -0.024 RESID 18 (N): H 7.735 7.735 8.120 -0.385 RESID 19 (D): N 117.436 117.436 120.024 -2.588 RESID 19 (D): HA 4.384 4.384 4.491 -0.107 RESID 19 (D): H 8.238 8.238 8.468 -0.230 RESID 20 (A): N 120.895 120.895 119.163 1.732 RESID 20 (A): HA 4.409 4.409 4.370 0.038 RESID 20 (A): H 7.419 7.419 7.619 -0.200 RESID 21 (G): N 127.668 127.668 106.546 21.122 RESID 21 (G): H 8.170 8.170 8.153 0.017 RESID 22 (K): N 120.354 120.354 123.691 -3.337 RESID 22 (K): HA 4.309 4.309 4.156 0.153 RESID 22 (K): H 7.682 7.682 7.842 -0.160 RESID 23 (D): N 126.398 126.398 125.557 0.841 RESID 23 (D): HA 4.256 4.256 4.519 -0.263 RESID 23 (D): H 8.610 8.610 8.350 0.260 RESID 24 (T): N 122.770 122.770 119.268 3.502 RESID 24 (T): HA 4.012 4.012 4.200 -0.188 RESID 24 (T): H 8.782 8.782 8.518 0.264 RESID 25 (F): N 122.423 122.423 125.995 -3.572 RESID 25 (F): HA 5.404 5.404 4.754 0.650 RESID 25 (F): H 8.328 8.328 8.355 -0.027 RESID 26 (I): N 123.029 123.029 124.984 -1.955 RESID 26 (I): HA 4.614 4.614 4.599 0.015 RESID 26 (I): H 9.138 9.138 9.129 0.009 RESID 27 (K): N 127.077 127.077 126.976 0.101 RESID 27 (K): HA 4.163 4.163 4.226 -0.063 RESID 27 (K): H 8.335 8.335 8.358 -0.023 RESID 28 (C): N 120.248 120.248 121.203 -0.955 RESID 28 (C): HA 4.659 4.659 4.906 -0.247 RESID 28 (C): H 8.618 8.618 8.525 0.093 RESID 29 (P): HA 4.426 4.426 4.297 0.129 RESID 30 (K): N 115.643 115.643 118.173 -2.530 RESID 30 (K): HA 3.949 3.949 3.920 0.029 RESID 30 (K): H 8.002 8.002 8.288 -0.286 RESID 31 (F): N 116.470 116.470 116.629 -0.159 RESID 31 (F): HA 4.504 4.504 4.662 -0.158 RESID 31 (F): H 6.308 6.308 7.435 -1.127 RESID 32 (D): HA 4.144 4.144 4.734 -0.590 RESID 33 (N): N 113.110 113.110 117.406 -4.296 RESID 33 (N): HA 4.673 4.673 4.847 -0.174 RESID 33 (N): H 8.564 8.564 8.222 0.342 RESID 34 (K): N 120.347 120.347 117.610 2.737 RESID 34 (K): HA 4.984 4.984 4.451 0.533 RESID 34 (K): H 7.914 7.914 8.360 -0.446 RESID 35 (K): N 117.863 117.863 118.871 -1.008 RESID 35 (K): HA 4.608 4.608 4.238 0.370 RESID 35 (K): H 7.005 7.005 7.573 -0.568 RESID 36 (C): N 118.915 118.915 119.274 -0.359 RESID 36 (C): HA 4.857 4.857 4.336 0.521 RESID 36 (C): H 8.817 8.817 8.516 0.301 RESID 37 (T): N 121.008 121.008 114.424 6.584 RESID 37 (T): HA 4.300 4.300 4.447 -0.147 RESID 37 (T): H 9.980 9.980 8.506 1.474 RESID 38 (K): N 122.326 122.326 120.812 1.514 RESID 38 (K): HA 4.137 4.137 4.434 -0.297 RESID 38 (K): H 7.287 7.287 7.457 -0.170 RESID 39 (D): N 125.238 125.238 120.843 4.395 RESID 39 (D): HA 4.578 4.578 4.627 -0.049 RESID 39 (D): H 8.817 8.817 8.486 0.331 RESID 40 (N): N 114.713 114.713 121.325 -6.612 RESID 40 (N): HA 4.272 4.272 4.306 -0.034 RESID 40 (N): H 9.532 9.532 8.975 0.557 RESID 41 (N): N 120.080 120.080 115.935 4.145 RESID 41 (N): HA 4.717 4.717 4.631 0.086 RESID 41 (N): H 7.742 7.742 7.811 -0.069 RESID 42 (K): N 118.956 118.956 119.770 -0.814 RESID 42 (K): HA 4.346 4.346 4.643 -0.297 RESID 42 (K): H 8.397 8.397 8.452 -0.055 RESID 43 (C): N 112.235 112.235 120.203 -7.968 RESID 43 (C): HA 5.335 5.335 5.448 -0.113 RESID 43 (C): H 7.397 7.397 8.824 -1.427 RESID 44 (T): N 112.586 112.586 116.771 -4.185 RESID 44 (T): HA 5.221 5.221 5.053 0.168 RESID 44 (T): H 8.674 8.674 8.140 0.534 RESID 45 (V): N 121.814 121.814 124.956 -3.142 RESID 45 (V): HA 4.430 4.430 4.044 0.386 RESID 45 (V): H 8.555 8.555 8.384 0.171 RESID 46 (D): N 126.626 126.626 125.780 0.846 RESID 46 (D): HA 5.334 5.334 5.302 0.032 RESID 46 (D): H 8.519 8.519 8.195 0.324 RESID 47 (T): N 114.334 114.334 120.222 -5.888 RESID 47 (T): HA 4.187 4.187 4.198 -0.011 RESID 47 (T): H 9.116 9.116 8.447 0.669 RESID 48 (Y): N 124.010 124.010 121.759 2.251 RESID 48 (Y): HA 4.374 4.374 4.278 0.096 RESID 48 (Y): H 8.803 8.803 8.347 0.456 RESID 49 (N): N 113.668 113.668 113.002 0.666 RESID 49 (N): HA 4.475 4.475 4.541 -0.066 RESID 49 (N): H 7.433 7.433 7.614 -0.181 RESID 50 (N): N 117.403 117.403 119.112 -1.709 RESID 50 (N): HA 4.199 4.199 4.318 -0.119 RESID 50 (N): H 7.863 7.863 8.049 -0.186 RESID 51 (A): N 121.102 121.102 124.730 -3.628 RESID 51 (A): HA 4.437 4.437 4.357 0.080 RESID 51 (A): H 7.853 7.853 7.834 0.019 RESID 52 (V): N 126.326 126.326 122.446 3.880 RESID 52 (V): HA 4.875 4.875 4.682 0.193 RESID 52 (V): H 8.297 8.297 8.302 -0.005 RESID 53 (D): N 125.100 125.100 130.014 -4.914 RESID 53 (D): HA 4.795 4.795 4.939 -0.144 RESID 53 (D): H 8.519 8.519 8.529 -0.010 RESID 54 (C): N 126.377 126.377 120.135 6.242 RESID 54 (C): HA 4.678 4.678 4.250 0.428 RESID 54 (C): H 8.609 8.609 8.137 0.472 N HA C CA CB H RESID 3 (Y): -3.524 0.086 ----- ----- ----- -0.258 RESID 4 (T): 1.857 0.370 ----- ----- ----- 0.416 RESID 5 (G): 3.414 ----- ----- ----- ----- -0.014 RESID 6 (K): 3.691 0.135 ----- ----- ----- 0.410 RESID 7 (C): 5.649 1.121 ----- ----- ----- 0.844 RESID 8 (T): 0.244 -0.194 ----- ----- ----- 0.628 RESID 9 (K): 2.094 -0.600 ----- ----- ----- 0.555 RESID 10 (S): -0.345 -0.207 ----- ----- ----- 1.624 RESID 11 (K): -0.141 -0.318 ----- ----- ----- -1.251 RESID 12 (N): 1.976 0.066 ----- ----- ----- -0.566 RESID 13 (E): -8.518 0.458 ----- ----- ----- -1.098 RESID 14 (C): -2.142 -0.075 ----- ----- ----- 0.857 RESID 15 (K): -18.353 -0.622 ----- ----- ----- 0.184 RESID 16 (Y): 6.461 0.008 ----- ----- ----- -0.248 RESID 17 (K): 2.210 -0.261 ----- ----- ----- 0.157 RESID 18 (N): 3.475 -0.024 ----- ----- ----- -0.385 RESID 19 (D): -2.588 -0.107 ----- ----- ----- -0.230 RESID 20 (A): 1.732 0.038 ----- ----- ----- -0.200 RESID 21 (G): 21.122 ----- ----- ----- ----- 0.017 RESID 22 (K): -3.337 0.153 ----- ----- ----- -0.160 RESID 23 (D): 0.841 -0.263 ----- ----- ----- 0.260 RESID 24 (T): 3.502 -0.188 ----- ----- ----- 0.264 RESID 25 (F): -3.572 0.650 ----- ----- ----- -0.027 RESID 26 (I): -1.955 0.015 ----- ----- ----- 0.009 RESID 27 (K): 0.101 -0.063 ----- ----- ----- -0.023 RESID 28 (C): -0.955 -0.247 ----- ----- ----- 0.093 RESID 29 (P): ----- 0.129 ----- ----- ----- ----- RESID 30 (K): -2.530 0.029 ----- ----- ----- -0.286 RESID 31 (F): -0.159 -0.158 ----- ----- ----- -1.127 RESID 32 (D): ----- -0.590 ----- ----- ----- ----- RESID 33 (N): -4.296 -0.174 ----- ----- ----- 0.342 RESID 34 (K): 2.737 0.533 ----- ----- ----- -0.446 RESID 35 (K): -1.008 0.370 ----- ----- ----- -0.568 RESID 36 (C): -0.359 0.521 ----- ----- ----- 0.301 RESID 37 (T): 6.584 -0.147 ----- ----- ----- 1.474 RESID 38 (K): 1.514 -0.297 ----- ----- ----- -0.170 RESID 39 (D): 4.395 -0.049 ----- ----- ----- 0.331 RESID 40 (N): -6.612 -0.034 ----- ----- ----- 0.557 RESID 41 (N): 4.145 0.086 ----- ----- ----- -0.069 RESID 42 (K): -0.814 -0.297 ----- ----- ----- -0.055 RESID 43 (C): -7.968 -0.113 ----- ----- ----- -1.427 RESID 44 (T): -4.185 0.168 ----- ----- ----- 0.534 RESID 45 (V): -3.142 0.386 ----- ----- ----- 0.171 RESID 46 (D): 0.846 0.032 ----- ----- ----- 0.324 RESID 47 (T): -5.888 -0.011 ----- ----- ----- 0.669 RESID 48 (Y): 2.251 0.096 ----- ----- ----- 0.456 RESID 49 (N): 0.666 -0.066 ----- ----- ----- -0.181 RESID 50 (N): -1.709 -0.119 ----- ----- ----- -0.186 RESID 51 (A): -3.628 0.080 ----- ----- ----- 0.019 RESID 52 (V): 3.880 0.193 ----- ----- ----- -0.005 RESID 53 (D): -4.914 -0.144 ----- ----- ----- -0.010 RESID 54 (C): 6.242 0.428 ----- ----- ----- 0.472 DATA CS_STAT_INFO N RMS: 5.311 ppm Count: 51 Average Difference: 0.038 +/- 5.364 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 55 Average Difference: -0.006 +/- 0.332 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: 51 Average Difference: -0.065 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 119.773 0.145 RESID 2 (K): HA 5.230 5.230 3.780 1.450 RESID 2 (K): H 8.167 8.167 7.957 0.210 RESID 3 (Y): N 122.493 122.493 119.526 2.967 RESID 3 (Y): HA 4.809 4.809 4.759 0.050 RESID 3 (Y): H 8.939 8.939 8.640 0.299 RESID 4 (T): N 117.297 117.297 113.184 4.113 RESID 4 (T): HA 5.042 5.042 4.703 0.339 RESID 4 (T): H 8.885 8.885 8.300 0.585 RESID 5 (G): N 115.452 115.452 109.585 5.867 RESID 5 (G): H 9.135 9.135 8.821 0.314 RESID 6 (K): N 121.001 121.001 117.455 3.546 RESID 6 (K): HA 5.378 5.378 5.331 0.047 RESID 6 (K): H 8.422 8.422 7.920 0.502 RESID 7 (C): N 122.647 122.647 118.042 4.605 RESID 7 (C): HA 6.297 6.297 5.026 1.271 RESID 7 (C): H 9.767 9.767 9.241 0.526 RESID 8 (T): N 113.493 113.493 113.001 0.492 RESID 8 (T): HA 4.704 4.704 4.830 -0.126 RESID 8 (T): H 8.716 8.716 8.478 0.238 RESID 9 (K): N 127.640 127.640 124.837 2.803 RESID 9 (K): HA 3.493 3.493 3.901 -0.408 RESID 9 (K): H 8.947 8.947 8.237 0.710 RESID 10 (S): N 116.726 116.726 114.865 1.861 RESID 10 (S): HA 4.006 4.006 4.253 -0.247 RESID 10 (S): H 9.484 9.484 8.118 1.366 RESID 11 (K): N 116.973 116.973 118.178 -1.205 RESID 11 (K): HA 4.153 4.153 4.407 -0.254 RESID 11 (K): H 7.051 7.051 7.580 -0.529 RESID 12 (N): N 120.652 120.652 118.434 2.218 RESID 12 (N): HA 4.566 4.566 4.450 0.116 RESID 12 (N): H 7.590 7.590 8.708 -1.118 RESID 13 (E): N 115.322 115.322 120.621 -5.299 RESID 13 (E): HA 4.896 4.896 4.479 0.417 RESID 13 (E): H 7.290 7.290 8.387 -1.097 RESID 14 (C): N 123.345 123.345 125.760 -2.415 RESID 14 (C): HA 4.639 4.639 4.943 -0.304 RESID 14 (C): H 9.588 9.588 9.052 0.536 RESID 15 (K): N 110.722 110.722 128.849 -18.127 RESID 15 (K): HA 4.946 4.946 4.721 0.226 RESID 15 (K): H 8.636 8.636 7.990 0.646 RESID 16 (Y): N 126.630 126.630 120.870 5.760 RESID 16 (Y): HA 4.899 4.899 4.766 0.133 RESID 16 (Y): H 8.998 8.998 8.429 0.569 RESID 17 (K): N 120.977 120.977 119.824 1.153 RESID 17 (K): HA 4.406 4.406 4.588 -0.182 RESID 17 (K): H 8.421 8.421 8.268 0.153 RESID 18 (N): N 122.224 122.224 121.163 1.061 RESID 18 (N): HA 4.102 4.102 4.333 -0.231 RESID 18 (N): H 7.735 7.735 7.939 -0.204 RESID 19 (D): N 117.436 117.436 119.504 -2.068 RESID 19 (D): HA 4.384 4.384 4.543 -0.159 RESID 19 (D): H 8.238 8.238 8.440 -0.202 RESID 20 (A): N 120.895 120.895 118.847 2.048 RESID 20 (A): HA 4.409 4.409 4.440 -0.031 RESID 20 (A): H 7.419 7.419 7.656 -0.237 RESID 21 (G): N 127.668 127.668 107.328 20.340 RESID 21 (G): H 8.170 8.170 8.120 0.050 RESID 22 (K): N 120.354 120.354 121.856 -1.502 RESID 22 (K): HA 4.309 4.309 4.194 0.115 RESID 22 (K): H 7.682 7.682 7.832 -0.150 RESID 23 (D): N 126.398 126.398 126.143 0.255 RESID 23 (D): HA 4.256 4.256 4.575 -0.320 RESID 23 (D): H 8.610 8.610 8.383 0.227 RESID 24 (T): N 122.770 122.770 120.401 2.369 RESID 24 (T): HA 4.012 4.012 4.666 -0.654 RESID 24 (T): H 8.782 8.782 8.473 0.309 RESID 25 (F): N 122.423 122.423 126.833 -4.410 RESID 25 (F): HA 5.404 5.404 4.741 0.663 RESID 25 (F): H 8.328 8.328 9.037 -0.709 RESID 26 (I): N 123.029 123.029 122.014 1.015 RESID 26 (I): HA 4.614 4.614 4.532 0.082 RESID 26 (I): H 9.138 9.138 8.062 1.076 RESID 27 (K): N 127.077 127.077 128.012 -0.935 RESID 27 (K): HA 4.163 4.163 4.253 -0.090 RESID 27 (K): H 8.335 8.335 8.273 0.062 RESID 28 (C): N 120.248 120.248 119.902 0.346 RESID 28 (C): HA 4.659 4.659 4.748 -0.089 RESID 28 (C): H 8.618 8.618 8.554 0.064 RESID 29 (P): HA 4.426 4.426 4.299 0.127 RESID 30 (K): N 115.643 115.643 119.134 -3.491 RESID 30 (K): HA 3.949 3.949 3.815 0.134 RESID 30 (K): H 8.002 8.002 8.210 -0.208 RESID 31 (F): N 116.470 116.470 115.170 1.300 RESID 31 (F): HA 4.504 4.504 4.558 -0.054 RESID 31 (F): H 6.308 6.308 7.278 -0.970 RESID 32 (D): HA 4.144 4.144 4.634 -0.490 RESID 33 (N): N 113.110 113.110 115.997 -2.887 RESID 33 (N): HA 4.673 4.673 4.833 -0.160 RESID 33 (N): H 8.564 8.564 8.106 0.458 RESID 34 (K): N 120.347 120.347 118.832 1.515 RESID 34 (K): HA 4.984 4.984 4.404 0.580 RESID 34 (K): H 7.914 7.914 8.035 -0.121 RESID 35 (K): N 117.863 117.863 118.191 -0.328 RESID 35 (K): HA 4.608 4.608 4.456 0.152 RESID 35 (K): H 7.005 7.005 7.657 -0.652 RESID 36 (C): N 118.915 118.915 119.138 -0.223 RESID 36 (C): HA 4.857 4.857 4.408 0.449 RESID 36 (C): H 8.817 8.817 8.758 0.059 RESID 37 (T): N 121.008 121.008 111.706 9.302 RESID 37 (T): HA 4.300 4.300 4.320 -0.020 RESID 37 (T): H 9.980 9.980 8.221 1.759 RESID 38 (K): N 122.326 122.326 119.937 2.389 RESID 38 (K): HA 4.137 4.137 4.501 -0.364 RESID 38 (K): H 7.287 7.287 7.563 -0.276 RESID 39 (D): N 125.238 125.238 118.648 6.590 RESID 39 (D): HA 4.578 4.578 4.631 -0.053 RESID 39 (D): H 8.817 8.817 8.433 0.384 RESID 40 (N): N 114.713 114.713 119.534 -4.821 RESID 40 (N): HA 4.272 4.272 4.319 -0.047 RESID 40 (N): H 9.532 9.532 9.007 0.525 RESID 41 (N): N 120.080 120.080 115.472 4.608 RESID 41 (N): HA 4.717 4.717 4.677 0.040 RESID 41 (N): H 7.742 7.742 8.185 -0.443 RESID 42 (K): N 118.956 118.956 120.724 -1.768 RESID 42 (K): HA 4.346 4.346 4.418 -0.072 RESID 42 (K): H 8.397 8.397 8.388 0.009 RESID 43 (C): N 112.235 112.235 121.680 -9.445 RESID 43 (C): HA 5.335 5.335 5.323 0.012 RESID 43 (C): H 7.397 7.397 8.427 -1.030 RESID 44 (T): N 112.586 112.586 115.102 -2.516 RESID 44 (T): HA 5.221 5.221 4.623 0.598 RESID 44 (T): H 8.674 8.674 8.253 0.421 RESID 45 (V): N 121.814 121.814 123.886 -2.072 RESID 45 (V): HA 4.430 4.430 3.913 0.517 RESID 45 (V): H 8.555 8.555 8.624 -0.070 RESID 46 (D): N 126.626 126.626 125.828 0.798 RESID 46 (D): HA 5.334 5.334 4.887 0.447 RESID 46 (D): H 8.519 8.519 7.965 0.554 RESID 47 (T): N 114.334 114.334 119.860 -5.526 RESID 47 (T): HA 4.187 4.187 4.585 -0.398 RESID 47 (T): H 9.116 9.116 8.839 0.277 RESID 48 (Y): N 124.010 124.010 121.843 2.167 RESID 48 (Y): HA 4.374 4.374 4.751 -0.377 RESID 48 (Y): H 8.803 8.803 7.803 1.000 RESID 49 (N): N 113.668 113.668 116.248 -2.580 RESID 49 (N): HA 4.475 4.475 4.648 -0.173 RESID 49 (N): H 7.433 7.433 7.948 -0.515 RESID 50 (N): N 117.403 117.403 117.700 -0.297 RESID 50 (N): HA 4.199 4.199 4.306 -0.107 RESID 50 (N): H 7.863 7.863 8.053 -0.191 RESID 51 (A): N 121.102 121.102 123.808 -2.706 RESID 51 (A): HA 4.437 4.437 4.446 -0.009 RESID 51 (A): H 7.853 7.853 7.645 0.208 RESID 52 (V): N 126.326 126.326 121.800 4.526 RESID 52 (V): HA 4.875 4.875 4.259 0.616 RESID 52 (V): H 8.297 8.297 7.928 0.369 RESID 53 (D): N 125.100 125.100 129.324 -4.224 RESID 53 (D): HA 4.795 4.795 5.059 -0.264 RESID 53 (D): H 8.519 8.519 8.438 0.081 RESID 54 (C): N 126.377 126.377 119.158 7.219 RESID 54 (C): HA 4.678 4.678 4.269 0.409 RESID 54 (C): H 8.609 8.609 7.927 0.682 N HA C CA CB H RESID 3 (Y): 2.967 0.050 ----- ----- ----- 0.299 RESID 4 (T): 4.113 0.339 ----- ----- ----- 0.585 RESID 5 (G): 5.867 ----- ----- ----- ----- 0.314 RESID 6 (K): 3.546 0.047 ----- ----- ----- 0.502 RESID 7 (C): 4.605 1.271 ----- ----- ----- 0.526 RESID 8 (T): 0.492 -0.126 ----- ----- ----- 0.238 RESID 9 (K): 2.803 -0.408 ----- ----- ----- 0.710 RESID 10 (S): 1.861 -0.247 ----- ----- ----- 1.366 RESID 11 (K): -1.205 -0.254 ----- ----- ----- -0.529 RESID 12 (N): 2.218 0.116 ----- ----- ----- -1.118 RESID 13 (E): -5.299 0.417 ----- ----- ----- -1.097 RESID 14 (C): -2.415 -0.304 ----- ----- ----- 0.536 RESID 15 (K): -18.127 0.226 ----- ----- ----- 0.646 RESID 16 (Y): 5.760 0.133 ----- ----- ----- 0.569 RESID 17 (K): 1.153 -0.182 ----- ----- ----- 0.153 RESID 18 (N): 1.061 -0.231 ----- ----- ----- -0.204 RESID 19 (D): -2.068 -0.159 ----- ----- ----- -0.202 RESID 20 (A): 2.048 -0.031 ----- ----- ----- -0.237 RESID 21 (G): 20.340 ----- ----- ----- ----- 0.050 RESID 22 (K): -1.502 0.115 ----- ----- ----- -0.150 RESID 23 (D): 0.255 -0.320 ----- ----- ----- 0.227 RESID 24 (T): 2.369 -0.654 ----- ----- ----- 0.309 RESID 25 (F): -4.410 0.663 ----- ----- ----- -0.709 RESID 26 (I): 1.015 0.082 ----- ----- ----- 1.076 RESID 27 (K): -0.935 -0.090 ----- ----- ----- 0.062 RESID 28 (C): 0.346 -0.089 ----- ----- ----- 0.064 RESID 29 (P): ----- 0.127 ----- ----- ----- ----- RESID 30 (K): -3.491 0.134 ----- ----- ----- -0.208 RESID 31 (F): 1.300 -0.054 ----- ----- ----- -0.970 RESID 32 (D): ----- -0.490 ----- ----- ----- ----- RESID 33 (N): -2.887 -0.160 ----- ----- ----- 0.458 RESID 34 (K): 1.515 0.580 ----- ----- ----- -0.121 RESID 35 (K): -0.328 0.152 ----- ----- ----- -0.652 RESID 36 (C): -0.223 0.449 ----- ----- ----- 0.059 RESID 37 (T): 9.302 -0.020 ----- ----- ----- 1.759 RESID 38 (K): 2.389 -0.364 ----- ----- ----- -0.276 RESID 39 (D): 6.590 -0.053 ----- ----- ----- 0.384 RESID 40 (N): -4.821 -0.047 ----- ----- ----- 0.525 RESID 41 (N): 4.608 0.040 ----- ----- ----- -0.443 RESID 42 (K): -1.768 -0.072 ----- ----- ----- 0.009 RESID 43 (C): -9.445 0.012 ----- ----- ----- -1.030 RESID 44 (T): -2.516 0.598 ----- ----- ----- 0.421 RESID 45 (V): -2.072 0.517 ----- ----- ----- -0.070 RESID 46 (D): 0.798 0.447 ----- ----- ----- 0.554 RESID 47 (T): -5.526 -0.398 ----- ----- ----- 0.277 RESID 48 (Y): 2.167 -0.377 ----- ----- ----- 1.000 RESID 49 (N): -2.580 -0.173 ----- ----- ----- -0.515 RESID 50 (N): -0.297 -0.107 ----- ----- ----- -0.191 RESID 51 (A): -2.706 -0.009 ----- ----- ----- 0.208 RESID 52 (V): 4.526 0.616 ----- ----- ----- 0.369 RESID 53 (D): -4.224 -0.264 ----- ----- ----- 0.081 RESID 54 (C): 7.219 0.409 ----- ----- ----- 0.682 DATA CS_STAT_INFO N RMS: 5.258 ppm Count: 51 Average Difference: -0.481 +/- 5.288 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 55 Average Difference: -0.048 +/- 0.399 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: 0.599 ppm Count: 51 Average Difference: -0.128 +/- 0.591 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 123.195 -3.277 RESID 2 (K): HA 5.230 5.230 4.321 0.909 RESID 2 (K): H 8.167 8.167 7.870 0.297 RESID 3 (Y): N 122.493 122.493 120.514 1.979 RESID 3 (Y): HA 4.809 4.809 4.843 -0.034 RESID 3 (Y): H 8.939 8.939 9.165 -0.226 RESID 4 (T): N 117.297 117.297 117.589 -0.292 RESID 4 (T): HA 5.042 5.042 4.610 0.432 RESID 4 (T): H 8.885 8.885 8.559 0.326 RESID 5 (G): N 115.452 115.452 111.845 3.607 RESID 5 (G): H 9.135 9.135 8.894 0.241 RESID 6 (K): N 121.001 121.001 117.330 3.671 RESID 6 (K): HA 5.378 5.378 5.157 0.221 RESID 6 (K): H 8.422 8.422 7.890 0.532 RESID 7 (C): N 122.647 122.647 117.580 5.067 RESID 7 (C): HA 6.297 6.297 5.181 1.116 RESID 7 (C): H 9.767 9.767 8.994 0.773 RESID 8 (T): N 113.493 113.493 113.602 -0.109 RESID 8 (T): HA 4.704 4.704 4.771 -0.068 RESID 8 (T): H 8.716 8.716 8.011 0.705 RESID 9 (K): N 127.640 127.640 126.281 1.359 RESID 9 (K): HA 3.493 3.493 4.084 -0.591 RESID 9 (K): H 8.947 8.947 8.350 0.597 RESID 10 (S): N 116.726 116.726 116.982 -0.256 RESID 10 (S): HA 4.006 4.006 4.219 -0.213 RESID 10 (S): H 9.484 9.484 8.001 1.483 RESID 11 (K): N 116.973 116.973 117.740 -0.767 RESID 11 (K): HA 4.153 4.153 4.472 -0.319 RESID 11 (K): H 7.051 7.051 8.168 -1.117 RESID 12 (N): N 120.652 120.652 118.905 1.747 RESID 12 (N): HA 4.566 4.566 4.380 0.186 RESID 12 (N): H 7.590 7.590 8.209 -0.619 RESID 13 (E): N 115.322 115.322 123.120 -7.798 RESID 13 (E): HA 4.896 4.896 4.471 0.425 RESID 13 (E): H 7.290 7.290 8.294 -1.004 RESID 14 (C): N 123.345 123.345 126.251 -2.906 RESID 14 (C): HA 4.639 4.639 4.602 0.037 RESID 14 (C): H 9.588 9.588 8.690 0.898 RESID 15 (K): N 110.722 110.722 131.726 -21.004 RESID 15 (K): HA 4.946 4.946 5.375 -0.429 RESID 15 (K): H 8.636 8.636 8.926 -0.290 RESID 16 (Y): N 126.630 126.630 123.683 2.947 RESID 16 (Y): HA 4.899 4.899 4.975 -0.076 RESID 16 (Y): H 8.998 8.998 9.417 -0.419 RESID 17 (K): N 120.977 120.977 119.092 1.885 RESID 17 (K): HA 4.406 4.406 4.561 -0.155 RESID 17 (K): H 8.421 8.421 8.197 0.224 RESID 18 (N): N 122.224 122.224 120.846 1.378 RESID 18 (N): HA 4.102 4.102 4.314 -0.212 RESID 18 (N): H 7.735 7.735 7.954 -0.219 RESID 19 (D): N 117.436 117.436 120.178 -2.742 RESID 19 (D): HA 4.384 4.384 4.613 -0.229 RESID 19 (D): H 8.238 8.238 7.877 0.361 RESID 20 (A): N 120.895 120.895 119.572 1.323 RESID 20 (A): HA 4.409 4.409 4.060 0.349 RESID 20 (A): H 7.419 7.419 7.874 -0.455 RESID 21 (G): N 127.668 127.668 103.164 24.504 RESID 21 (G): H 8.170 8.170 7.963 0.207 RESID 22 (K): N 120.354 120.354 123.019 -2.665 RESID 22 (K): HA 4.309 4.309 4.114 0.195 RESID 22 (K): H 7.682 7.682 7.866 -0.184 RESID 23 (D): N 126.398 126.398 124.215 2.183 RESID 23 (D): HA 4.256 4.256 4.507 -0.251 RESID 23 (D): H 8.610 8.610 8.306 0.304 RESID 24 (T): N 122.770 122.770 118.772 3.998 RESID 24 (T): HA 4.012 4.012 4.186 -0.174 RESID 24 (T): H 8.782 8.782 8.239 0.543 RESID 25 (F): N 122.423 122.423 125.092 -2.669 RESID 25 (F): HA 5.404 5.404 5.243 0.161 RESID 25 (F): H 8.328 8.328 8.321 0.007 RESID 26 (I): N 123.029 123.029 124.368 -1.339 RESID 26 (I): HA 4.614 4.614 4.566 0.048 RESID 26 (I): H 9.138 9.138 9.187 -0.049 RESID 27 (K): N 127.077 127.077 127.767 -0.690 RESID 27 (K): HA 4.163 4.163 4.190 -0.027 RESID 27 (K): H 8.335 8.335 8.423 -0.088 RESID 28 (C): N 120.248 120.248 121.809 -1.561 RESID 28 (C): HA 4.659 4.659 4.798 -0.140 RESID 28 (C): H 8.618 8.618 8.688 -0.070 RESID 29 (P): HA 4.426 4.426 4.336 0.090 RESID 30 (K): N 115.643 115.643 118.687 -3.044 RESID 30 (K): HA 3.949 3.949 3.769 0.180 RESID 30 (K): H 8.002 8.002 8.143 -0.141 RESID 31 (F): N 116.470 116.470 116.195 0.275 RESID 31 (F): HA 4.504 4.504 4.610 -0.106 RESID 31 (F): H 6.308 6.308 7.217 -0.909 RESID 32 (D): HA 4.144 4.144 4.745 -0.601 RESID 33 (N): N 113.110 113.110 115.719 -2.609 RESID 33 (N): HA 4.673 4.673 4.880 -0.207 RESID 33 (N): H 8.564 8.564 8.297 0.267 RESID 34 (K): N 120.347 120.347 118.037 2.310 RESID 34 (K): HA 4.984 4.984 4.522 0.462 RESID 34 (K): H 7.914 7.914 8.047 -0.133 RESID 35 (K): N 117.863 117.863 119.385 -1.522 RESID 35 (K): HA 4.608 4.608 4.195 0.413 RESID 35 (K): H 7.005 7.005 7.546 -0.541 RESID 36 (C): N 118.915 118.915 120.431 -1.516 RESID 36 (C): HA 4.857 4.857 4.374 0.483 RESID 36 (C): H 8.817 8.817 8.477 0.340 RESID 37 (T): N 121.008 121.008 116.155 4.853 RESID 37 (T): HA 4.300 4.300 4.441 -0.141 RESID 37 (T): H 9.980 9.980 8.294 1.686 RESID 38 (K): N 122.326 122.326 120.687 1.639 RESID 38 (K): HA 4.137 4.137 4.503 -0.366 RESID 38 (K): H 7.287 7.287 7.599 -0.312 RESID 39 (D): N 125.238 125.238 121.664 3.574 RESID 39 (D): HA 4.578 4.578 4.603 -0.025 RESID 39 (D): H 8.817 8.817 8.523 0.294 RESID 40 (N): N 114.713 114.713 120.906 -6.193 RESID 40 (N): HA 4.272 4.272 4.259 0.013 RESID 40 (N): H 9.532 9.532 8.813 0.719 RESID 41 (N): N 120.080 120.080 116.560 3.520 RESID 41 (N): HA 4.717 4.717 4.630 0.087 RESID 41 (N): H 7.742 7.742 7.909 -0.167 RESID 42 (K): N 118.956 118.956 121.090 -2.134 RESID 42 (K): HA 4.346 4.346 4.529 -0.183 RESID 42 (K): H 8.397 8.397 8.349 0.048 RESID 43 (C): N 112.235 112.235 121.988 -9.753 RESID 43 (C): HA 5.335 5.335 5.371 -0.036 RESID 43 (C): H 7.397 7.397 8.633 -1.236 RESID 44 (T): N 112.586 112.586 117.939 -5.353 RESID 44 (T): HA 5.221 5.221 4.878 0.343 RESID 44 (T): H 8.674 8.674 8.342 0.332 RESID 45 (V): N 121.814 121.814 124.190 -2.376 RESID 45 (V): HA 4.430 4.430 4.030 0.400 RESID 45 (V): H 8.555 8.555 8.422 0.133 RESID 46 (D): N 126.626 126.626 126.972 -0.346 RESID 46 (D): HA 5.334 5.334 5.020 0.314 RESID 46 (D): H 8.519 8.519 8.248 0.271 RESID 47 (T): N 114.334 114.334 119.346 -5.012 RESID 47 (T): HA 4.187 4.187 4.561 -0.374 RESID 47 (T): H 9.116 9.116 8.866 0.250 RESID 48 (Y): N 124.010 124.010 120.557 3.453 RESID 48 (Y): HA 4.374 4.374 4.658 -0.284 RESID 48 (Y): H 8.803 8.803 8.230 0.573 RESID 49 (N): N 113.668 113.668 114.753 -1.085 RESID 49 (N): HA 4.475 4.475 4.601 -0.126 RESID 49 (N): H 7.433 7.433 7.957 -0.524 RESID 50 (N): N 117.403 117.403 119.332 -1.929 RESID 50 (N): HA 4.199 4.199 4.314 -0.115 RESID 50 (N): H 7.863 7.863 8.196 -0.333 RESID 51 (A): N 121.102 121.102 124.207 -3.105 RESID 51 (A): HA 4.437 4.437 4.516 -0.079 RESID 51 (A): H 7.853 7.853 7.643 0.210 RESID 52 (V): N 126.326 126.326 121.531 4.795 RESID 52 (V): HA 4.875 4.875 4.794 0.081 RESID 52 (V): H 8.297 8.297 8.232 0.065 RESID 53 (D): N 125.100 125.100 127.302 -2.202 RESID 53 (D): HA 4.795 4.795 4.995 -0.200 RESID 53 (D): H 8.519 8.519 8.484 0.035 RESID 54 (C): N 126.377 126.377 118.110 8.267 RESID 54 (C): HA 4.678 4.678 4.431 0.247 RESID 54 (C): H 8.609 8.609 8.044 0.565 N HA C CA CB H RESID 3 (Y): 1.979 -0.034 ----- ----- ----- -0.226 RESID 4 (T): -0.292 0.432 ----- ----- ----- 0.326 RESID 5 (G): 3.607 ----- ----- ----- ----- 0.241 RESID 6 (K): 3.671 0.221 ----- ----- ----- 0.532 RESID 7 (C): 5.067 1.116 ----- ----- ----- 0.773 RESID 8 (T): -0.109 -0.068 ----- ----- ----- 0.705 RESID 9 (K): 1.359 -0.591 ----- ----- ----- 0.597 RESID 10 (S): -0.256 -0.213 ----- ----- ----- 1.483 RESID 11 (K): -0.767 -0.319 ----- ----- ----- -1.117 RESID 12 (N): 1.747 0.186 ----- ----- ----- -0.619 RESID 13 (E): -7.798 0.425 ----- ----- ----- -1.004 RESID 14 (C): -2.906 0.037 ----- ----- ----- 0.898 RESID 15 (K): -21.004 -0.429 ----- ----- ----- -0.290 RESID 16 (Y): 2.947 -0.076 ----- ----- ----- -0.419 RESID 17 (K): 1.885 -0.155 ----- ----- ----- 0.224 RESID 18 (N): 1.378 -0.212 ----- ----- ----- -0.219 RESID 19 (D): -2.742 -0.229 ----- ----- ----- 0.361 RESID 20 (A): 1.323 0.349 ----- ----- ----- -0.455 RESID 21 (G): 24.504 ----- ----- ----- ----- 0.207 RESID 22 (K): -2.665 0.195 ----- ----- ----- -0.184 RESID 23 (D): 2.183 -0.251 ----- ----- ----- 0.304 RESID 24 (T): 3.998 -0.174 ----- ----- ----- 0.543 RESID 25 (F): -2.669 0.161 ----- ----- ----- 0.007 RESID 26 (I): -1.339 0.048 ----- ----- ----- -0.049 RESID 27 (K): -0.690 -0.027 ----- ----- ----- -0.088 RESID 28 (C): -1.561 -0.140 ----- ----- ----- -0.070 RESID 29 (P): ----- 0.090 ----- ----- ----- ----- RESID 30 (K): -3.044 0.180 ----- ----- ----- -0.141 RESID 31 (F): 0.275 -0.106 ----- ----- ----- -0.909 RESID 32 (D): ----- -0.601 ----- ----- ----- ----- RESID 33 (N): -2.609 -0.207 ----- ----- ----- 0.267 RESID 34 (K): 2.310 0.462 ----- ----- ----- -0.133 RESID 35 (K): -1.522 0.413 ----- ----- ----- -0.541 RESID 36 (C): -1.516 0.483 ----- ----- ----- 0.340 RESID 37 (T): 4.853 -0.141 ----- ----- ----- 1.686 RESID 38 (K): 1.639 -0.366 ----- ----- ----- -0.312 RESID 39 (D): 3.574 -0.025 ----- ----- ----- 0.294 RESID 40 (N): -6.193 0.013 ----- ----- ----- 0.719 RESID 41 (N): 3.520 0.087 ----- ----- ----- -0.167 RESID 42 (K): -2.134 -0.183 ----- ----- ----- 0.048 RESID 43 (C): -9.753 -0.036 ----- ----- ----- -1.236 RESID 44 (T): -5.353 0.343 ----- ----- ----- 0.332 RESID 45 (V): -2.376 0.400 ----- ----- ----- 0.133 RESID 46 (D): -0.346 0.314 ----- ----- ----- 0.271 RESID 47 (T): -5.012 -0.374 ----- ----- ----- 0.250 RESID 48 (Y): 3.453 -0.284 ----- ----- ----- 0.573 RESID 49 (N): -1.085 -0.126 ----- ----- ----- -0.524 RESID 50 (N): -1.929 -0.115 ----- ----- ----- -0.333 RESID 51 (A): -3.105 -0.079 ----- ----- ----- 0.210 RESID 52 (V): 4.795 0.081 ----- ----- ----- 0.065 RESID 53 (D): -2.202 -0.200 ----- ----- ----- 0.035 RESID 54 (C): 8.267 0.247 ----- ----- ----- 0.565 DATA CS_STAT_INFO N RMS: 5.678 ppm Count: 51 Average Difference: 0.155 +/- 5.732 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 55 Average Difference: -0.007 +/- 0.343 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: 0.571 ppm Count: 51 Average Difference: -0.083 +/- 0.571 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 117.787 2.131 RESID 2 (K): HA 5.230 5.230 4.194 1.036 RESID 2 (K): H 8.167 8.167 7.547 0.620 RESID 3 (Y): N 122.493 122.493 117.807 4.686 RESID 3 (Y): HA 4.809 4.809 4.843 -0.034 RESID 3 (Y): H 8.939 8.939 8.972 -0.033 RESID 4 (T): N 117.297 117.297 116.401 0.896 RESID 4 (T): HA 5.042 5.042 4.618 0.424 RESID 4 (T): H 8.885 8.885 8.580 0.305 RESID 5 (G): N 115.452 115.452 112.405 3.047 RESID 5 (G): H 9.135 9.135 9.137 -0.002 RESID 6 (K): N 121.001 121.001 117.440 3.561 RESID 6 (K): HA 5.378 5.378 5.268 0.110 RESID 6 (K): H 8.422 8.422 8.037 0.385 RESID 7 (C): N 122.647 122.647 117.145 5.502 RESID 7 (C): HA 6.297 6.297 5.199 1.098 RESID 7 (C): H 9.767 9.767 8.967 0.800 RESID 8 (T): N 113.493 113.493 114.977 -1.484 RESID 8 (T): HA 4.704 4.704 4.796 -0.092 RESID 8 (T): H 8.716 8.716 8.238 0.478 RESID 9 (K): N 127.640 127.640 125.941 1.699 RESID 9 (K): HA 3.493 3.493 4.067 -0.574 RESID 9 (K): H 8.947 8.947 8.586 0.361 RESID 10 (S): N 116.726 116.726 116.702 0.024 RESID 10 (S): HA 4.006 4.006 4.259 -0.253 RESID 10 (S): H 9.484 9.484 8.300 1.183 RESID 11 (K): N 116.973 116.973 117.535 -0.562 RESID 11 (K): HA 4.153 4.153 4.501 -0.348 RESID 11 (K): H 7.051 7.051 8.319 -1.268 RESID 12 (N): N 120.652 120.652 118.560 2.092 RESID 12 (N): HA 4.566 4.566 4.543 0.023 RESID 12 (N): H 7.590 7.590 8.138 -0.548 RESID 13 (E): N 115.322 115.322 123.325 -8.003 RESID 13 (E): HA 4.896 4.896 4.377 0.519 RESID 13 (E): H 7.290 7.290 8.288 -0.998 RESID 14 (C): N 123.345 123.345 125.365 -2.020 RESID 14 (C): HA 4.639 4.639 4.670 -0.031 RESID 14 (C): H 9.588 9.588 8.708 0.880 RESID 15 (K): N 110.722 110.722 128.764 -18.042 RESID 15 (K): HA 4.946 4.946 4.723 0.223 RESID 15 (K): H 8.636 8.636 8.179 0.457 RESID 16 (Y): N 126.630 126.630 121.345 5.285 RESID 16 (Y): HA 4.899 4.899 4.804 0.095 RESID 16 (Y): H 8.998 8.998 8.607 0.391 RESID 17 (K): N 120.977 120.977 120.716 0.261 RESID 17 (K): HA 4.406 4.406 4.705 -0.299 RESID 17 (K): H 8.421 8.421 8.219 0.202 RESID 18 (N): N 122.224 122.224 120.351 1.873 RESID 18 (N): HA 4.102 4.102 4.628 -0.526 RESID 18 (N): H 7.735 7.735 8.040 -0.305 RESID 19 (D): N 117.436 117.436 121.400 -3.964 RESID 19 (D): HA 4.384 4.384 4.250 0.134 RESID 19 (D): H 8.238 8.238 9.015 -0.777 RESID 20 (A): N 120.895 120.895 121.736 -0.841 RESID 20 (A): HA 4.409 4.409 4.505 -0.096 RESID 20 (A): H 7.419 7.419 8.028 -0.609 RESID 21 (G): N 127.668 127.668 107.563 20.105 RESID 21 (G): H 8.170 8.170 7.766 0.404 RESID 22 (K): N 120.354 120.354 122.043 -1.689 RESID 22 (K): HA 4.309 4.309 4.215 0.094 RESID 22 (K): H 7.682 7.682 7.809 -0.127 RESID 23 (D): N 126.398 126.398 124.137 2.261 RESID 23 (D): HA 4.256 4.256 4.690 -0.434 RESID 23 (D): H 8.610 8.610 8.392 0.218 RESID 24 (T): N 122.770 122.770 119.514 3.256 RESID 24 (T): HA 4.012 4.012 4.599 -0.587 RESID 24 (T): H 8.782 8.782 8.034 0.748 RESID 25 (F): N 122.423 122.423 126.004 -3.581 RESID 25 (F): HA 5.404 5.404 4.762 0.642 RESID 25 (F): H 8.328 8.328 8.877 -0.549 RESID 26 (I): N 123.029 123.029 123.381 -0.352 RESID 26 (I): HA 4.614 4.614 4.573 0.041 RESID 26 (I): H 9.138 9.138 8.381 0.757 RESID 27 (K): N 127.077 127.077 126.528 0.549 RESID 27 (K): HA 4.163 4.163 4.462 -0.299 RESID 27 (K): H 8.335 8.335 8.148 0.187 RESID 28 (C): N 120.248 120.248 123.650 -3.402 RESID 28 (C): HA 4.659 4.659 4.452 0.207 RESID 28 (C): H 8.618 8.618 8.800 -0.182 RESID 29 (P): HA 4.426 4.426 4.306 0.120 RESID 30 (K): N 115.643 115.643 119.090 -3.447 RESID 30 (K): HA 3.949 3.949 3.853 0.096 RESID 30 (K): H 8.002 8.002 8.235 -0.233 RESID 31 (F): N 116.470 116.470 116.284 0.186 RESID 31 (F): HA 4.504 4.504 4.538 -0.034 RESID 31 (F): H 6.308 6.308 7.955 -1.647 RESID 32 (D): HA 4.144 4.144 4.665 -0.521 RESID 33 (N): N 113.110 113.110 116.575 -3.465 RESID 33 (N): HA 4.673 4.673 4.806 -0.133 RESID 33 (N): H 8.564 8.564 8.286 0.278 RESID 34 (K): N 120.347 120.347 119.136 1.211 RESID 34 (K): HA 4.984 4.984 4.400 0.584 RESID 34 (K): H 7.914 7.914 8.329 -0.415 RESID 35 (K): N 117.863 117.863 118.152 -0.289 RESID 35 (K): HA 4.608 4.608 4.387 0.221 RESID 35 (K): H 7.005 7.005 7.498 -0.493 RESID 36 (C): N 118.915 118.915 119.485 -0.570 RESID 36 (C): HA 4.857 4.857 4.430 0.427 RESID 36 (C): H 8.817 8.817 8.658 0.159 RESID 37 (T): N 121.008 121.008 116.766 4.242 RESID 37 (T): HA 4.300 4.300 4.486 -0.186 RESID 37 (T): H 9.980 9.980 8.455 1.525 RESID 38 (K): N 122.326 122.326 121.067 1.259 RESID 38 (K): HA 4.137 4.137 4.470 -0.333 RESID 38 (K): H 7.287 7.287 7.683 -0.396 RESID 39 (D): N 125.238 125.238 120.477 4.761 RESID 39 (D): HA 4.578 4.578 4.507 0.071 RESID 39 (D): H 8.817 8.817 8.404 0.413 RESID 40 (N): N 114.713 114.713 122.167 -7.454 RESID 40 (N): HA 4.272 4.272 4.255 0.017 RESID 40 (N): H 9.532 9.532 8.868 0.664 RESID 41 (N): N 120.080 120.080 115.125 4.955 RESID 41 (N): HA 4.717 4.717 4.616 0.101 RESID 41 (N): H 7.742 7.742 7.967 -0.225 RESID 42 (K): N 118.956 118.956 121.227 -2.271 RESID 42 (K): HA 4.346 4.346 4.479 -0.133 RESID 42 (K): H 8.397 8.397 8.375 0.022 RESID 43 (C): N 112.235 112.235 120.480 -8.245 RESID 43 (C): HA 5.335 5.335 5.401 -0.066 RESID 43 (C): H 7.397 7.397 8.498 -1.101 RESID 44 (T): N 112.586 112.586 116.068 -3.482 RESID 44 (T): HA 5.221 5.221 4.967 0.254 RESID 44 (T): H 8.674 8.674 8.407 0.267 RESID 45 (V): N 121.814 121.814 125.706 -3.892 RESID 45 (V): HA 4.430 4.430 3.965 0.465 RESID 45 (V): H 8.555 8.555 8.481 0.074 RESID 46 (D): N 126.626 126.626 127.013 -0.387 RESID 46 (D): HA 5.334 5.334 4.880 0.454 RESID 46 (D): H 8.519 8.519 7.998 0.521 RESID 47 (T): N 114.334 114.334 120.909 -6.575 RESID 47 (T): HA 4.187 4.187 4.523 -0.336 RESID 47 (T): H 9.116 9.116 8.737 0.379 RESID 48 (Y): N 124.010 124.010 122.418 1.592 RESID 48 (Y): HA 4.374 4.374 4.724 -0.350 RESID 48 (Y): H 8.803 8.803 7.769 1.034 RESID 49 (N): N 113.668 113.668 115.619 -1.951 RESID 49 (N): HA 4.475 4.475 4.539 -0.064 RESID 49 (N): H 7.433 7.433 7.978 -0.545 RESID 50 (N): N 117.403 117.403 120.062 -2.659 RESID 50 (N): HA 4.199 4.199 4.173 0.026 RESID 50 (N): H 7.863 7.863 8.197 -0.334 RESID 51 (A): N 121.102 121.102 124.233 -3.131 RESID 51 (A): HA 4.437 4.437 4.526 -0.089 RESID 51 (A): H 7.853 7.853 7.595 0.258 RESID 52 (V): N 126.326 126.326 122.915 3.411 RESID 52 (V): HA 4.875 4.875 4.550 0.325 RESID 52 (V): H 8.297 8.297 8.176 0.121 RESID 53 (D): N 125.100 125.100 130.382 -5.282 RESID 53 (D): HA 4.795 4.795 4.737 0.058 RESID 53 (D): H 8.519 8.519 8.407 0.112 RESID 54 (C): N 126.377 126.377 118.161 8.216 RESID 54 (C): HA 4.678 4.678 4.482 0.196 RESID 54 (C): H 8.609 8.609 8.094 0.515 N HA C CA CB H RESID 3 (Y): 4.686 -0.034 ----- ----- ----- -0.033 RESID 4 (T): 0.896 0.424 ----- ----- ----- 0.305 RESID 5 (G): 3.047 ----- ----- ----- ----- -0.002 RESID 6 (K): 3.561 0.110 ----- ----- ----- 0.385 RESID 7 (C): 5.502 1.098 ----- ----- ----- 0.800 RESID 8 (T): -1.484 -0.092 ----- ----- ----- 0.478 RESID 9 (K): 1.699 -0.574 ----- ----- ----- 0.361 RESID 10 (S): 0.024 -0.253 ----- ----- ----- 1.183 RESID 11 (K): -0.562 -0.348 ----- ----- ----- -1.268 RESID 12 (N): 2.092 0.023 ----- ----- ----- -0.548 RESID 13 (E): -8.003 0.519 ----- ----- ----- -0.998 RESID 14 (C): -2.020 -0.031 ----- ----- ----- 0.880 RESID 15 (K): -18.042 0.223 ----- ----- ----- 0.457 RESID 16 (Y): 5.285 0.095 ----- ----- ----- 0.391 RESID 17 (K): 0.261 -0.299 ----- ----- ----- 0.202 RESID 18 (N): 1.873 -0.526 ----- ----- ----- -0.305 RESID 19 (D): -3.964 0.134 ----- ----- ----- -0.777 RESID 20 (A): -0.841 -0.096 ----- ----- ----- -0.609 RESID 21 (G): 20.105 ----- ----- ----- ----- 0.404 RESID 22 (K): -1.689 0.094 ----- ----- ----- -0.127 RESID 23 (D): 2.261 -0.434 ----- ----- ----- 0.218 RESID 24 (T): 3.256 -0.587 ----- ----- ----- 0.748 RESID 25 (F): -3.581 0.642 ----- ----- ----- -0.549 RESID 26 (I): -0.352 0.041 ----- ----- ----- 0.757 RESID 27 (K): 0.549 -0.299 ----- ----- ----- 0.187 RESID 28 (C): -3.402 0.207 ----- ----- ----- -0.182 RESID 29 (P): ----- 0.120 ----- ----- ----- ----- RESID 30 (K): -3.447 0.096 ----- ----- ----- -0.233 RESID 31 (F): 0.186 -0.034 ----- ----- ----- -1.647 RESID 32 (D): ----- -0.521 ----- ----- ----- ----- RESID 33 (N): -3.465 -0.133 ----- ----- ----- 0.278 RESID 34 (K): 1.211 0.584 ----- ----- ----- -0.415 RESID 35 (K): -0.289 0.221 ----- ----- ----- -0.493 RESID 36 (C): -0.570 0.427 ----- ----- ----- 0.159 RESID 37 (T): 4.242 -0.186 ----- ----- ----- 1.525 RESID 38 (K): 1.259 -0.333 ----- ----- ----- -0.396 RESID 39 (D): 4.761 0.071 ----- ----- ----- 0.413 RESID 40 (N): -7.454 0.017 ----- ----- ----- 0.664 RESID 41 (N): 4.955 0.101 ----- ----- ----- -0.225 RESID 42 (K): -2.271 -0.133 ----- ----- ----- 0.022 RESID 43 (C): -8.245 -0.066 ----- ----- ----- -1.101 RESID 44 (T): -3.482 0.254 ----- ----- ----- 0.267 RESID 45 (V): -3.892 0.465 ----- ----- ----- 0.074 RESID 46 (D): -0.387 0.454 ----- ----- ----- 0.521 RESID 47 (T): -6.575 -0.336 ----- ----- ----- 0.379 RESID 48 (Y): 1.592 -0.350 ----- ----- ----- 1.034 RESID 49 (N): -1.951 -0.064 ----- ----- ----- -0.545 RESID 50 (N): -2.659 0.026 ----- ----- ----- -0.334 RESID 51 (A): -3.131 -0.089 ----- ----- ----- 0.258 RESID 52 (V): 3.411 0.325 ----- ----- ----- 0.121 RESID 53 (D): -5.282 0.058 ----- ----- ----- 0.112 RESID 54 (C): 8.216 0.196 ----- ----- ----- 0.515 DATA CS_STAT_INFO N RMS: 5.241 ppm Count: 51 Average Difference: 0.196 +/- 5.289 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 55 Average Difference: -0.032 +/- 0.369 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: 0.624 ppm Count: 51 Average Difference: -0.077 +/- 0.626 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.242 -0.324 RESID 2 (K): HA 5.230 5.230 3.897 1.333 RESID 2 (K): H 8.167 8.167 8.142 0.025 RESID 3 (Y): N 122.493 122.493 123.127 -0.634 RESID 3 (Y): HA 4.809 4.809 4.629 0.180 RESID 3 (Y): H 8.939 8.939 8.297 0.642 RESID 4 (T): N 117.297 117.297 119.911 -2.614 RESID 4 (T): HA 5.042 5.042 4.520 0.522 RESID 4 (T): H 8.885 8.885 8.638 0.247 RESID 5 (G): N 115.452 115.452 112.844 2.608 RESID 5 (G): H 9.135 9.135 8.990 0.145 RESID 6 (K): N 121.001 121.001 116.874 4.127 RESID 6 (K): HA 5.378 5.378 5.168 0.210 RESID 6 (K): H 8.422 8.422 7.929 0.493 RESID 7 (C): N 122.647 122.647 116.464 6.183 RESID 7 (C): HA 6.297 6.297 5.347 0.950 RESID 7 (C): H 9.767 9.767 8.769 0.998 RESID 8 (T): N 113.493 113.493 114.518 -1.025 RESID 8 (T): HA 4.704 4.704 4.812 -0.108 RESID 8 (T): H 8.716 8.716 8.310 0.406 RESID 9 (K): N 127.640 127.640 126.730 0.910 RESID 9 (K): HA 3.493 3.493 4.052 -0.559 RESID 9 (K): H 8.947 8.947 8.649 0.298 RESID 10 (S): N 116.726 116.726 114.879 1.847 RESID 10 (S): HA 4.006 4.006 4.255 -0.249 RESID 10 (S): H 9.484 9.484 8.189 1.295 RESID 11 (K): N 116.973 116.973 116.658 0.315 RESID 11 (K): HA 4.153 4.153 4.490 -0.337 RESID 11 (K): H 7.051 7.051 7.673 -0.622 RESID 12 (N): N 120.652 120.652 118.728 1.924 RESID 12 (N): HA 4.566 4.566 4.504 0.062 RESID 12 (N): H 7.590 7.590 8.397 -0.807 RESID 13 (E): N 115.322 115.322 124.255 -8.933 RESID 13 (E): HA 4.896 4.896 4.530 0.366 RESID 13 (E): H 7.290 7.290 8.425 -1.135 RESID 14 (C): N 123.345 123.345 125.531 -2.186 RESID 14 (C): HA 4.639 4.639 4.584 0.055 RESID 14 (C): H 9.588 9.588 8.738 0.850 RESID 15 (K): N 110.722 110.722 130.355 -19.633 RESID 15 (K): HA 4.946 4.946 4.763 0.183 RESID 15 (K): H 8.636 8.636 8.925 -0.289 RESID 16 (Y): N 126.630 126.630 120.612 6.018 RESID 16 (Y): HA 4.899 4.899 4.808 0.091 RESID 16 (Y): H 8.998 8.998 8.532 0.466 RESID 17 (K): N 120.977 120.977 119.631 1.346 RESID 17 (K): HA 4.406 4.406 4.504 -0.098 RESID 17 (K): H 8.421 8.421 8.104 0.317 RESID 18 (N): N 122.224 122.224 120.996 1.228 RESID 18 (N): HA 4.102 4.102 4.369 -0.267 RESID 18 (N): H 7.735 7.735 8.439 -0.704 RESID 19 (D): N 117.436 117.436 121.901 -4.465 RESID 19 (D): HA 4.384 4.384 4.452 -0.068 RESID 19 (D): H 8.238 8.238 8.493 -0.255 RESID 20 (A): N 120.895 120.895 119.036 1.859 RESID 20 (A): HA 4.409 4.409 4.393 0.016 RESID 20 (A): H 7.419 7.419 7.874 -0.455 RESID 21 (G): N 127.668 127.668 106.522 21.146 RESID 21 (G): H 8.170 8.170 8.071 0.099 RESID 22 (K): N 120.354 120.354 122.811 -2.457 RESID 22 (K): HA 4.309 4.309 4.078 0.231 RESID 22 (K): H 7.682 7.682 7.884 -0.202 RESID 23 (D): N 126.398 126.398 123.916 2.482 RESID 23 (D): HA 4.256 4.256 4.276 -0.020 RESID 23 (D): H 8.610 8.610 8.219 0.391 RESID 24 (T): N 122.770 122.770 119.722 3.048 RESID 24 (T): HA 4.012 4.012 4.551 -0.539 RESID 24 (T): H 8.782 8.782 8.110 0.672 RESID 25 (F): N 122.423 122.423 126.749 -4.326 RESID 25 (F): HA 5.404 5.404 5.008 0.396 RESID 25 (F): H 8.328 8.328 8.904 -0.576 RESID 26 (I): N 123.029 123.029 125.085 -2.056 RESID 26 (I): HA 4.614 4.614 4.557 0.057 RESID 26 (I): H 9.138 9.138 9.252 -0.114 RESID 27 (K): N 127.077 127.077 127.966 -0.889 RESID 27 (K): HA 4.163 4.163 4.278 -0.115 RESID 27 (K): H 8.335 8.335 8.376 -0.041 RESID 28 (C): N 120.248 120.248 121.683 -1.435 RESID 28 (C): HA 4.659 4.659 4.770 -0.111 RESID 28 (C): H 8.618 8.618 8.533 0.085 RESID 29 (P): HA 4.426 4.426 4.338 0.088 RESID 30 (K): N 115.643 115.643 118.976 -3.333 RESID 30 (K): HA 3.949 3.949 3.798 0.151 RESID 30 (K): H 8.002 8.002 8.067 -0.065 RESID 31 (F): N 116.470 116.470 117.508 -1.038 RESID 31 (F): HA 4.504 4.504 4.662 -0.158 RESID 31 (F): H 6.308 6.308 7.170 -0.862 RESID 32 (D): HA 4.144 4.144 4.543 -0.399 RESID 33 (N): N 113.110 113.110 116.540 -3.430 RESID 33 (N): HA 4.673 4.673 4.813 -0.140 RESID 33 (N): H 8.564 8.564 8.272 0.292 RESID 34 (K): N 120.347 120.347 118.307 2.040 RESID 34 (K): HA 4.984 4.984 4.583 0.401 RESID 34 (K): H 7.914 7.914 8.287 -0.373 RESID 35 (K): N 117.863 117.863 116.548 1.315 RESID 35 (K): HA 4.608 4.608 4.398 0.210 RESID 35 (K): H 7.005 7.005 7.595 -0.590 RESID 36 (C): N 118.915 118.915 120.465 -1.550 RESID 36 (C): HA 4.857 4.857 4.344 0.513 RESID 36 (C): H 8.817 8.817 8.500 0.317 RESID 37 (T): N 121.008 121.008 118.628 2.380 RESID 37 (T): HA 4.300 4.300 4.406 -0.106 RESID 37 (T): H 9.980 9.980 8.311 1.669 RESID 38 (K): N 122.326 122.326 120.847 1.479 RESID 38 (K): HA 4.137 4.137 4.412 -0.275 RESID 38 (K): H 7.287 7.287 7.577 -0.290 RESID 39 (D): N 125.238 125.238 119.656 5.582 RESID 39 (D): HA 4.578 4.578 4.634 -0.056 RESID 39 (D): H 8.817 8.817 8.559 0.258 RESID 40 (N): N 114.713 114.713 119.556 -4.843 RESID 40 (N): HA 4.272 4.272 4.331 -0.059 RESID 40 (N): H 9.532 9.532 8.827 0.705 RESID 41 (N): N 120.080 120.080 116.355 3.725 RESID 41 (N): HA 4.717 4.717 4.617 0.100 RESID 41 (N): H 7.742 7.742 7.840 -0.098 RESID 42 (K): N 118.956 118.956 121.828 -2.872 RESID 42 (K): HA 4.346 4.346 4.404 -0.058 RESID 42 (K): H 8.397 8.397 8.283 0.114 RESID 43 (C): N 112.235 112.235 120.597 -8.362 RESID 43 (C): HA 5.335 5.335 5.435 -0.100 RESID 43 (C): H 7.397 7.397 8.653 -1.256 RESID 44 (T): N 112.586 112.586 114.373 -1.787 RESID 44 (T): HA 5.221 5.221 5.338 -0.117 RESID 44 (T): H 8.674 8.674 8.206 0.468 RESID 45 (V): N 121.814 121.814 119.600 2.214 RESID 45 (V): HA 4.430 4.430 4.446 -0.016 RESID 45 (V): H 8.555 8.555 8.839 -0.284 RESID 46 (D): N 126.626 126.626 128.282 -1.656 RESID 46 (D): HA 5.334 5.334 4.980 0.354 RESID 46 (D): H 8.519 8.519 8.628 -0.109 RESID 47 (T): N 114.334 114.334 119.072 -4.738 RESID 47 (T): HA 4.187 4.187 4.507 -0.320 RESID 47 (T): H 9.116 9.116 8.911 0.205 RESID 48 (Y): N 124.010 124.010 121.096 2.914 RESID 48 (Y): HA 4.374 4.374 4.723 -0.349 RESID 48 (Y): H 8.803 8.803 8.101 0.702 RESID 49 (N): N 113.668 113.668 115.450 -1.782 RESID 49 (N): HA 4.475 4.475 4.718 -0.243 RESID 49 (N): H 7.433 7.433 8.003 -0.570 RESID 50 (N): N 117.403 117.403 118.328 -0.925 RESID 50 (N): HA 4.199 4.199 4.482 -0.283 RESID 50 (N): H 7.863 7.863 7.974 -0.111 RESID 51 (A): N 121.102 121.102 123.349 -2.247 RESID 51 (A): HA 4.437 4.437 4.601 -0.164 RESID 51 (A): H 7.853 7.853 7.444 0.409 RESID 52 (V): N 126.326 126.326 122.916 3.410 RESID 52 (V): HA 4.875 4.875 4.927 -0.052 RESID 52 (V): H 8.297 8.297 8.220 0.077 RESID 53 (D): N 125.100 125.100 127.636 -2.536 RESID 53 (D): HA 4.795 4.795 4.918 -0.123 RESID 53 (D): H 8.519 8.519 8.375 0.144 RESID 54 (C): N 126.377 126.377 117.988 8.389 RESID 54 (C): HA 4.678 4.678 4.545 0.133 RESID 54 (C): H 8.609 8.609 8.474 0.135 N HA C CA CB H RESID 3 (Y): -0.634 0.180 ----- ----- ----- 0.642 RESID 4 (T): -2.614 0.522 ----- ----- ----- 0.247 RESID 5 (G): 2.608 ----- ----- ----- ----- 0.145 RESID 6 (K): 4.127 0.210 ----- ----- ----- 0.493 RESID 7 (C): 6.183 0.950 ----- ----- ----- 0.998 RESID 8 (T): -1.025 -0.108 ----- ----- ----- 0.406 RESID 9 (K): 0.910 -0.559 ----- ----- ----- 0.298 RESID 10 (S): 1.847 -0.249 ----- ----- ----- 1.295 RESID 11 (K): 0.315 -0.337 ----- ----- ----- -0.622 RESID 12 (N): 1.924 0.062 ----- ----- ----- -0.807 RESID 13 (E): -8.933 0.366 ----- ----- ----- -1.135 RESID 14 (C): -2.186 0.055 ----- ----- ----- 0.850 RESID 15 (K): -19.633 0.183 ----- ----- ----- -0.289 RESID 16 (Y): 6.018 0.091 ----- ----- ----- 0.466 RESID 17 (K): 1.346 -0.098 ----- ----- ----- 0.317 RESID 18 (N): 1.228 -0.267 ----- ----- ----- -0.704 RESID 19 (D): -4.465 -0.068 ----- ----- ----- -0.255 RESID 20 (A): 1.859 0.016 ----- ----- ----- -0.455 RESID 21 (G): 21.146 ----- ----- ----- ----- 0.099 RESID 22 (K): -2.457 0.231 ----- ----- ----- -0.202 RESID 23 (D): 2.482 -0.020 ----- ----- ----- 0.391 RESID 24 (T): 3.048 -0.539 ----- ----- ----- 0.672 RESID 25 (F): -4.326 0.396 ----- ----- ----- -0.576 RESID 26 (I): -2.056 0.057 ----- ----- ----- -0.114 RESID 27 (K): -0.889 -0.115 ----- ----- ----- -0.041 RESID 28 (C): -1.435 -0.111 ----- ----- ----- 0.085 RESID 29 (P): ----- 0.088 ----- ----- ----- ----- RESID 30 (K): -3.333 0.151 ----- ----- ----- -0.065 RESID 31 (F): -1.038 -0.158 ----- ----- ----- -0.862 RESID 32 (D): ----- -0.399 ----- ----- ----- ----- RESID 33 (N): -3.430 -0.140 ----- ----- ----- 0.292 RESID 34 (K): 2.040 0.401 ----- ----- ----- -0.373 RESID 35 (K): 1.315 0.210 ----- ----- ----- -0.590 RESID 36 (C): -1.550 0.513 ----- ----- ----- 0.317 RESID 37 (T): 2.380 -0.106 ----- ----- ----- 1.669 RESID 38 (K): 1.479 -0.275 ----- ----- ----- -0.290 RESID 39 (D): 5.582 -0.056 ----- ----- ----- 0.258 RESID 40 (N): -4.843 -0.059 ----- ----- ----- 0.705 RESID 41 (N): 3.725 0.100 ----- ----- ----- -0.098 RESID 42 (K): -2.872 -0.058 ----- ----- ----- 0.114 RESID 43 (C): -8.362 -0.100 ----- ----- ----- -1.256 RESID 44 (T): -1.787 -0.117 ----- ----- ----- 0.468 RESID 45 (V): 2.214 -0.016 ----- ----- ----- -0.284 RESID 46 (D): -1.656 0.354 ----- ----- ----- -0.109 RESID 47 (T): -4.738 -0.320 ----- ----- ----- 0.205 RESID 48 (Y): 2.914 -0.349 ----- ----- ----- 0.702 RESID 49 (N): -1.782 -0.243 ----- ----- ----- -0.570 RESID 50 (N): -0.925 -0.283 ----- ----- ----- -0.111 RESID 51 (A): -2.247 -0.164 ----- ----- ----- 0.409 RESID 52 (V): 3.410 -0.052 ----- ----- ----- 0.077 RESID 53 (D): -2.536 -0.123 ----- ----- ----- 0.144 RESID 54 (C): 8.389 0.133 ----- ----- ----- 0.135 DATA CS_STAT_INFO N RMS: 5.299 ppm Count: 51 Average Difference: 0.070 +/- 5.351 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 55 Average Difference: -0.009 +/- 0.340 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: 0.573 ppm Count: 51 Average Difference: -0.061 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 123.290 -3.372 RESID 2 (K): HA 5.230 5.230 4.322 0.908 RESID 2 (K): H 8.167 8.167 7.874 0.293 RESID 3 (Y): N 122.493 122.493 120.461 2.032 RESID 3 (Y): HA 4.809 4.809 4.821 -0.012 RESID 3 (Y): H 8.939 8.939 8.742 0.197 RESID 4 (T): N 117.297 117.297 117.267 0.030 RESID 4 (T): HA 5.042 5.042 4.830 0.212 RESID 4 (T): H 8.885 8.885 8.612 0.273 RESID 5 (G): N 115.452 115.452 112.646 2.806 RESID 5 (G): H 9.135 9.135 8.601 0.534 RESID 6 (K): N 121.001 121.001 116.895 4.106 RESID 6 (K): HA 5.378 5.378 5.116 0.262 RESID 6 (K): H 8.422 8.422 8.434 -0.012 RESID 7 (C): N 122.647 122.647 117.604 5.043 RESID 7 (C): HA 6.297 6.297 5.329 0.968 RESID 7 (C): H 9.767 9.767 9.064 0.703 RESID 8 (T): N 113.493 113.493 113.766 -0.273 RESID 8 (T): HA 4.704 4.704 4.841 -0.137 RESID 8 (T): H 8.716 8.716 8.321 0.395 RESID 9 (K): N 127.640 127.640 126.516 1.124 RESID 9 (K): HA 3.493 3.493 4.087 -0.594 RESID 9 (K): H 8.947 8.947 8.572 0.375 RESID 10 (S): N 116.726 116.726 116.345 0.381 RESID 10 (S): HA 4.006 4.006 4.236 -0.230 RESID 10 (S): H 9.484 9.484 8.179 1.305 RESID 11 (K): N 116.973 116.973 118.600 -1.627 RESID 11 (K): HA 4.153 4.153 4.410 -0.257 RESID 11 (K): H 7.051 7.051 8.247 -1.196 RESID 12 (N): N 120.652 120.652 118.570 2.082 RESID 12 (N): HA 4.566 4.566 4.597 -0.031 RESID 12 (N): H 7.590 7.590 8.216 -0.626 RESID 13 (E): N 115.322 115.322 122.679 -7.357 RESID 13 (E): HA 4.896 4.896 4.437 0.459 RESID 13 (E): H 7.290 7.290 8.378 -1.088 RESID 14 (C): N 123.345 123.345 126.025 -2.680 RESID 14 (C): HA 4.639 4.639 4.636 0.003 RESID 14 (C): H 9.588 9.588 9.034 0.554 RESID 15 (K): N 110.722 110.722 130.062 -19.340 RESID 15 (K): HA 4.946 4.946 5.106 -0.160 RESID 15 (K): H 8.636 8.636 8.931 -0.295 RESID 16 (Y): N 126.630 126.630 118.126 8.504 RESID 16 (Y): HA 4.899 4.899 4.729 0.170 RESID 16 (Y): H 8.998 8.998 8.367 0.631 RESID 17 (K): N 120.977 120.977 120.385 0.592 RESID 17 (K): HA 4.406 4.406 4.751 -0.345 RESID 17 (K): H 8.421 8.421 8.205 0.216 RESID 18 (N): N 122.224 122.224 120.497 1.727 RESID 18 (N): HA 4.102 4.102 4.652 -0.550 RESID 18 (N): H 7.735 7.735 8.171 -0.436 RESID 19 (D): N 117.436 117.436 120.393 -2.957 RESID 19 (D): HA 4.384 4.384 4.246 0.138 RESID 19 (D): H 8.238 8.238 9.037 -0.799 RESID 20 (A): N 120.895 120.895 122.322 -1.427 RESID 20 (A): HA 4.409 4.409 4.508 -0.099 RESID 20 (A): H 7.419 7.419 8.083 -0.664 RESID 21 (G): N 127.668 127.668 107.726 19.942 RESID 21 (G): H 8.170 8.170 7.747 0.423 RESID 22 (K): N 120.354 120.354 121.778 -1.424 RESID 22 (K): HA 4.309 4.309 4.158 0.151 RESID 22 (K): H 7.682 7.682 7.784 -0.102 RESID 23 (D): N 126.398 126.398 125.458 0.940 RESID 23 (D): HA 4.256 4.256 4.666 -0.410 RESID 23 (D): H 8.610 8.610 8.376 0.234 RESID 24 (T): N 122.770 122.770 118.554 4.216 RESID 24 (T): HA 4.012 4.012 4.397 -0.385 RESID 24 (T): H 8.782 8.782 7.914 0.868 RESID 25 (F): N 122.423 122.423 122.247 0.176 RESID 25 (F): HA 5.404 5.404 5.251 0.153 RESID 25 (F): H 8.328 8.328 8.615 -0.287 RESID 26 (I): N 123.029 123.029 123.784 -0.755 RESID 26 (I): HA 4.614 4.614 4.670 -0.056 RESID 26 (I): H 9.138 9.138 9.225 -0.087 RESID 27 (K): N 127.077 127.077 129.012 -1.935 RESID 27 (K): HA 4.163 4.163 4.247 -0.084 RESID 27 (K): H 8.335 8.335 8.415 -0.080 RESID 28 (C): N 120.248 120.248 120.781 -0.533 RESID 28 (C): HA 4.659 4.659 4.809 -0.150 RESID 28 (C): H 8.618 8.618 8.710 -0.092 RESID 29 (P): HA 4.426 4.426 4.336 0.090 RESID 30 (K): N 115.643 115.643 118.550 -2.907 RESID 30 (K): HA 3.949 3.949 3.828 0.121 RESID 30 (K): H 8.002 8.002 8.148 -0.146 RESID 31 (F): N 116.470 116.470 115.985 0.485 RESID 31 (F): HA 4.504 4.504 4.551 -0.047 RESID 31 (F): H 6.308 6.308 7.544 -1.236 RESID 32 (D): HA 4.144 4.144 4.716 -0.572 RESID 33 (N): N 113.110 113.110 116.317 -3.207 RESID 33 (N): HA 4.673 4.673 4.877 -0.204 RESID 33 (N): H 8.564 8.564 8.049 0.515 RESID 34 (K): N 120.347 120.347 118.367 1.980 RESID 34 (K): HA 4.984 4.984 4.455 0.529 RESID 34 (K): H 7.914 7.914 8.146 -0.232 RESID 35 (K): N 117.863 117.863 118.049 -0.186 RESID 35 (K): HA 4.608 4.608 4.370 0.238 RESID 35 (K): H 7.005 7.005 7.647 -0.642 RESID 36 (C): N 118.915 118.915 120.033 -1.118 RESID 36 (C): HA 4.857 4.857 4.679 0.178 RESID 36 (C): H 8.817 8.817 8.606 0.211 RESID 37 (T): N 121.008 121.008 117.164 3.844 RESID 37 (T): HA 4.300 4.300 4.520 -0.220 RESID 37 (T): H 9.980 9.980 8.408 1.572 RESID 38 (K): N 122.326 122.326 121.218 1.108 RESID 38 (K): HA 4.137 4.137 4.528 -0.391 RESID 38 (K): H 7.287 7.287 7.655 -0.368 RESID 39 (D): N 125.238 125.238 120.576 4.662 RESID 39 (D): HA 4.578 4.578 4.546 0.031 RESID 39 (D): H 8.817 8.817 8.467 0.350 RESID 40 (N): N 114.713 114.713 119.947 -5.234 RESID 40 (N): HA 4.272 4.272 4.279 -0.007 RESID 40 (N): H 9.532 9.532 8.915 0.617 RESID 41 (N): N 120.080 120.080 117.234 2.846 RESID 41 (N): HA 4.717 4.717 4.582 0.135 RESID 41 (N): H 7.742 7.742 7.954 -0.212 RESID 42 (K): N 118.956 118.956 120.067 -1.111 RESID 42 (K): HA 4.346 4.346 4.607 -0.261 RESID 42 (K): H 8.397 8.397 8.403 -0.006 RESID 43 (C): N 112.235 112.235 120.872 -8.637 RESID 43 (C): HA 5.335 5.335 5.765 -0.430 RESID 43 (C): H 7.397 7.397 8.995 -1.598 RESID 44 (T): N 112.586 112.586 113.249 -0.663 RESID 44 (T): HA 5.221 5.221 4.844 0.377 RESID 44 (T): H 8.674 8.674 8.288 0.386 RESID 45 (V): N 121.814 121.814 124.412 -2.598 RESID 45 (V): HA 4.430 4.430 4.294 0.136 RESID 45 (V): H 8.555 8.555 8.614 -0.059 RESID 46 (D): N 126.626 126.626 126.127 0.499 RESID 46 (D): HA 5.334 5.334 4.968 0.366 RESID 46 (D): H 8.519 8.519 8.919 -0.400 RESID 47 (T): N 114.334 114.334 119.368 -5.034 RESID 47 (T): HA 4.187 4.187 4.467 -0.280 RESID 47 (T): H 9.116 9.116 8.664 0.452 RESID 48 (Y): N 124.010 124.010 120.765 3.245 RESID 48 (Y): HA 4.374 4.374 4.689 -0.315 RESID 48 (Y): H 8.803 8.803 7.995 0.808 RESID 49 (N): N 113.668 113.668 114.831 -1.163 RESID 49 (N): HA 4.475 4.475 4.659 -0.184 RESID 49 (N): H 7.433 7.433 8.074 -0.641 RESID 50 (N): N 117.403 117.403 118.739 -1.336 RESID 50 (N): HA 4.199 4.199 4.300 -0.101 RESID 50 (N): H 7.863 7.863 8.141 -0.278 RESID 51 (A): N 121.102 121.102 122.604 -1.502 RESID 51 (A): HA 4.437 4.437 4.534 -0.097 RESID 51 (A): H 7.853 7.853 7.830 0.023 RESID 52 (V): N 126.326 126.326 119.092 7.234 RESID 52 (V): HA 4.875 4.875 4.867 0.008 RESID 52 (V): H 8.297 8.297 8.121 0.176 RESID 53 (D): N 125.100 125.100 128.855 -3.755 RESID 53 (D): HA 4.795 4.795 5.059 -0.264 RESID 53 (D): H 8.519 8.519 8.740 -0.221 RESID 54 (C): N 126.377 126.377 123.836 2.541 RESID 54 (C): HA 4.678 4.678 4.461 0.217 RESID 54 (C): H 8.609 8.609 8.425 0.184 N HA C CA CB H RESID 3 (Y): 2.032 -0.012 ----- ----- ----- 0.197 RESID 4 (T): 0.030 0.212 ----- ----- ----- 0.273 RESID 5 (G): 2.806 ----- ----- ----- ----- 0.534 RESID 6 (K): 4.106 0.262 ----- ----- ----- -0.012 RESID 7 (C): 5.043 0.968 ----- ----- ----- 0.703 RESID 8 (T): -0.273 -0.137 ----- ----- ----- 0.395 RESID 9 (K): 1.124 -0.594 ----- ----- ----- 0.375 RESID 10 (S): 0.381 -0.230 ----- ----- ----- 1.305 RESID 11 (K): -1.627 -0.257 ----- ----- ----- -1.196 RESID 12 (N): 2.082 -0.031 ----- ----- ----- -0.626 RESID 13 (E): -7.357 0.459 ----- ----- ----- -1.088 RESID 14 (C): -2.680 0.003 ----- ----- ----- 0.554 RESID 15 (K): -19.340 -0.160 ----- ----- ----- -0.295 RESID 16 (Y): 8.504 0.170 ----- ----- ----- 0.631 RESID 17 (K): 0.592 -0.345 ----- ----- ----- 0.216 RESID 18 (N): 1.727 -0.550 ----- ----- ----- -0.436 RESID 19 (D): -2.957 0.138 ----- ----- ----- -0.799 RESID 20 (A): -1.427 -0.099 ----- ----- ----- -0.664 RESID 21 (G): 19.942 ----- ----- ----- ----- 0.423 RESID 22 (K): -1.424 0.151 ----- ----- ----- -0.102 RESID 23 (D): 0.940 -0.410 ----- ----- ----- 0.234 RESID 24 (T): 4.216 -0.385 ----- ----- ----- 0.868 RESID 25 (F): 0.176 0.153 ----- ----- ----- -0.287 RESID 26 (I): -0.755 -0.056 ----- ----- ----- -0.087 RESID 27 (K): -1.935 -0.084 ----- ----- ----- -0.080 RESID 28 (C): -0.533 -0.150 ----- ----- ----- -0.092 RESID 29 (P): ----- 0.090 ----- ----- ----- ----- RESID 30 (K): -2.907 0.121 ----- ----- ----- -0.146 RESID 31 (F): 0.485 -0.047 ----- ----- ----- -1.236 RESID 32 (D): ----- -0.572 ----- ----- ----- ----- RESID 33 (N): -3.207 -0.204 ----- ----- ----- 0.515 RESID 34 (K): 1.980 0.529 ----- ----- ----- -0.232 RESID 35 (K): -0.186 0.238 ----- ----- ----- -0.642 RESID 36 (C): -1.118 0.178 ----- ----- ----- 0.211 RESID 37 (T): 3.844 -0.220 ----- ----- ----- 1.572 RESID 38 (K): 1.108 -0.391 ----- ----- ----- -0.368 RESID 39 (D): 4.662 0.031 ----- ----- ----- 0.350 RESID 40 (N): -5.234 -0.007 ----- ----- ----- 0.617 RESID 41 (N): 2.846 0.135 ----- ----- ----- -0.212 RESID 42 (K): -1.111 -0.261 ----- ----- ----- -0.006 RESID 43 (C): -8.637 -0.430 ----- ----- ----- -1.598 RESID 44 (T): -0.663 0.377 ----- ----- ----- 0.386 RESID 45 (V): -2.598 0.136 ----- ----- ----- -0.059 RESID 46 (D): 0.499 0.366 ----- ----- ----- -0.400 RESID 47 (T): -5.034 -0.280 ----- ----- ----- 0.452 RESID 48 (Y): 3.245 -0.315 ----- ----- ----- 0.808 RESID 49 (N): -1.163 -0.184 ----- ----- ----- -0.641 RESID 50 (N): -1.336 -0.101 ----- ----- ----- -0.278 RESID 51 (A): -1.502 -0.097 ----- ----- ----- 0.023 RESID 52 (V): 7.234 0.008 ----- ----- ----- 0.176 RESID 53 (D): -3.755 -0.264 ----- ----- ----- -0.221 RESID 54 (C): 2.541 0.217 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 5.075 ppm Count: 51 Average Difference: -0.000 +/- 5.126 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 55 Average Difference: 0.016 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 51 Average Difference: -0.010 +/- 0.616 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 121.227 -1.309 RESID 2 (K): HA 5.230 5.230 4.421 0.809 RESID 2 (K): H 8.167 8.167 7.905 0.262 RESID 3 (Y): N 122.493 122.493 124.940 -2.447 RESID 3 (Y): HA 4.809 4.809 4.787 0.022 RESID 3 (Y): H 8.939 8.939 9.212 -0.273 RESID 4 (T): N 117.297 117.297 116.667 0.630 RESID 4 (T): HA 5.042 5.042 4.557 0.485 RESID 4 (T): H 8.885 8.885 8.550 0.335 RESID 5 (G): N 115.452 115.452 112.458 2.994 RESID 5 (G): H 9.135 9.135 9.152 -0.017 RESID 6 (K): N 121.001 121.001 117.441 3.560 RESID 6 (K): HA 5.378 5.378 5.031 0.347 RESID 6 (K): H 8.422 8.422 8.090 0.332 RESID 7 (C): N 122.647 122.647 116.314 6.333 RESID 7 (C): HA 6.297 6.297 5.605 0.692 RESID 7 (C): H 9.767 9.767 8.913 0.854 RESID 8 (T): N 113.493 113.493 115.113 -1.620 RESID 8 (T): HA 4.704 4.704 5.015 -0.311 RESID 8 (T): H 8.716 8.716 8.137 0.579 RESID 9 (K): N 127.640 127.640 126.703 0.937 RESID 9 (K): HA 3.493 3.493 4.068 -0.575 RESID 9 (K): H 8.947 8.947 9.076 -0.129 RESID 10 (S): N 116.726 116.726 117.315 -0.589 RESID 10 (S): HA 4.006 4.006 4.229 -0.223 RESID 10 (S): H 9.484 9.484 8.212 1.272 RESID 11 (K): N 116.973 116.973 118.739 -1.766 RESID 11 (K): HA 4.153 4.153 4.399 -0.246 RESID 11 (K): H 7.051 7.051 8.113 -1.062 RESID 12 (N): N 120.652 120.652 115.012 5.640 RESID 12 (N): HA 4.566 4.566 4.418 0.148 RESID 12 (N): H 7.590 7.590 8.382 -0.792 RESID 13 (E): N 115.322 115.322 119.057 -3.735 RESID 13 (E): HA 4.896 4.896 4.556 0.340 RESID 13 (E): H 7.290 7.290 7.934 -0.644 RESID 14 (C): N 123.345 123.345 127.015 -3.670 RESID 14 (C): HA 4.639 4.639 4.798 -0.159 RESID 14 (C): H 9.588 9.588 8.743 0.845 RESID 15 (K): N 110.722 110.722 128.058 -17.336 RESID 15 (K): HA 4.946 4.946 4.986 -0.040 RESID 15 (K): H 8.636 8.636 8.684 -0.048 RESID 16 (Y): N 126.630 126.630 119.958 6.672 RESID 16 (Y): HA 4.899 4.899 4.768 0.131 RESID 16 (Y): H 8.998 8.998 8.829 0.169 RESID 17 (K): N 120.977 120.977 120.178 0.799 RESID 17 (K): HA 4.406 4.406 4.754 -0.348 RESID 17 (K): H 8.421 8.421 8.216 0.205 RESID 18 (N): N 122.224 122.224 120.675 1.549 RESID 18 (N): HA 4.102 4.102 4.530 -0.428 RESID 18 (N): H 7.735 7.735 7.959 -0.224 RESID 19 (D): N 117.436 117.436 121.166 -3.730 RESID 19 (D): HA 4.384 4.384 4.279 0.105 RESID 19 (D): H 8.238 8.238 9.118 -0.880 RESID 20 (A): N 120.895 120.895 121.202 -0.307 RESID 20 (A): HA 4.409 4.409 4.528 -0.119 RESID 20 (A): H 7.419 7.419 8.185 -0.766 RESID 21 (G): N 127.668 127.668 107.637 20.031 RESID 21 (G): H 8.170 8.170 7.712 0.458 RESID 22 (K): N 120.354 120.354 122.020 -1.666 RESID 22 (K): HA 4.309 4.309 4.192 0.117 RESID 22 (K): H 7.682 7.682 7.858 -0.176 RESID 23 (D): N 126.398 126.398 126.147 0.251 RESID 23 (D): HA 4.256 4.256 4.718 -0.462 RESID 23 (D): H 8.610 8.610 8.439 0.171 RESID 24 (T): N 122.770 122.770 119.626 3.144 RESID 24 (T): HA 4.012 4.012 4.571 -0.559 RESID 24 (T): H 8.782 8.782 8.379 0.403 RESID 25 (F): N 122.423 122.423 124.976 -2.553 RESID 25 (F): HA 5.404 5.404 4.885 0.519 RESID 25 (F): H 8.328 8.328 8.794 -0.466 RESID 26 (I): N 123.029 123.029 123.519 -0.490 RESID 26 (I): HA 4.614 4.614 4.606 0.008 RESID 26 (I): H 9.138 9.138 8.931 0.207 RESID 27 (K): N 127.077 127.077 127.588 -0.511 RESID 27 (K): HA 4.163 4.163 4.432 -0.269 RESID 27 (K): H 8.335 8.335 8.347 -0.012 RESID 28 (C): N 120.248 120.248 121.106 -0.858 RESID 28 (C): HA 4.659 4.659 4.836 -0.177 RESID 28 (C): H 8.618 8.618 8.836 -0.218 RESID 29 (P): HA 4.426 4.426 4.396 0.030 RESID 30 (K): N 115.643 115.643 118.465 -2.822 RESID 30 (K): HA 3.949 3.949 3.883 0.066 RESID 30 (K): H 8.002 8.002 8.421 -0.419 RESID 31 (F): N 116.470 116.470 117.743 -1.273 RESID 31 (F): HA 4.504 4.504 4.699 -0.195 RESID 31 (F): H 6.308 6.308 7.523 -1.215 RESID 32 (D): HA 4.144 4.144 4.479 -0.335 RESID 33 (N): N 113.110 113.110 115.072 -1.962 RESID 33 (N): HA 4.673 4.673 4.772 -0.099 RESID 33 (N): H 8.564 8.564 8.164 0.400 RESID 34 (K): N 120.347 120.347 118.963 1.384 RESID 34 (K): HA 4.984 4.984 4.535 0.449 RESID 34 (K): H 7.914 7.914 8.042 -0.128 RESID 35 (K): N 117.863 117.863 117.820 0.043 RESID 35 (K): HA 4.608 4.608 4.366 0.242 RESID 35 (K): H 7.005 7.005 7.695 -0.690 RESID 36 (C): N 118.915 118.915 120.243 -1.328 RESID 36 (C): HA 4.857 4.857 4.436 0.421 RESID 36 (C): H 8.817 8.817 8.565 0.252 RESID 37 (T): N 121.008 121.008 115.909 5.099 RESID 37 (T): HA 4.300 4.300 4.472 -0.172 RESID 37 (T): H 9.980 9.980 8.419 1.561 RESID 38 (K): N 122.326 122.326 120.545 1.781 RESID 38 (K): HA 4.137 4.137 4.475 -0.338 RESID 38 (K): H 7.287 7.287 7.647 -0.360 RESID 39 (D): N 125.238 125.238 121.650 3.588 RESID 39 (D): HA 4.578 4.578 4.914 -0.336 RESID 39 (D): H 8.817 8.817 8.556 0.261 RESID 40 (N): N 114.713 114.713 120.341 -5.628 RESID 40 (N): HA 4.272 4.272 4.236 0.036 RESID 40 (N): H 9.532 9.532 8.681 0.851 RESID 41 (N): N 120.080 120.080 117.997 2.083 RESID 41 (N): HA 4.717 4.717 4.579 0.138 RESID 41 (N): H 7.742 7.742 7.663 0.079 RESID 42 (K): N 118.956 118.956 120.329 -1.373 RESID 42 (K): HA 4.346 4.346 4.508 -0.162 RESID 42 (K): H 8.397 8.397 8.368 0.029 RESID 43 (C): N 112.235 112.235 121.447 -9.212 RESID 43 (C): HA 5.335 5.335 5.499 -0.164 RESID 43 (C): H 7.397 7.397 8.768 -1.371 RESID 44 (T): N 112.586 112.586 116.478 -3.892 RESID 44 (T): HA 5.221 5.221 5.049 0.172 RESID 44 (T): H 8.674 8.674 8.255 0.419 RESID 45 (V): N 121.814 121.814 125.456 -3.642 RESID 45 (V): HA 4.430 4.430 4.328 0.102 RESID 45 (V): H 8.555 8.555 8.515 0.040 RESID 46 (D): N 126.626 126.626 125.185 1.441 RESID 46 (D): HA 5.334 5.334 5.125 0.209 RESID 46 (D): H 8.519 8.519 8.804 -0.285 RESID 47 (T): N 114.334 114.334 120.606 -6.272 RESID 47 (T): HA 4.187 4.187 4.425 -0.238 RESID 47 (T): H 9.116 9.116 9.067 0.049 RESID 48 (Y): N 124.010 124.010 121.105 2.905 RESID 48 (Y): HA 4.374 4.374 4.392 -0.018 RESID 48 (Y): H 8.803 8.803 8.516 0.287 RESID 49 (N): N 113.668 113.668 115.135 -1.467 RESID 49 (N): HA 4.475 4.475 4.686 -0.211 RESID 49 (N): H 7.433 7.433 7.987 -0.554 RESID 50 (N): N 117.403 117.403 117.361 0.042 RESID 50 (N): HA 4.199 4.199 4.388 -0.189 RESID 50 (N): H 7.863 7.863 7.957 -0.094 RESID 51 (A): N 121.102 121.102 122.867 -1.765 RESID 51 (A): HA 4.437 4.437 4.431 0.006 RESID 51 (A): H 7.853 7.853 8.227 -0.374 RESID 52 (V): N 126.326 126.326 117.811 8.515 RESID 52 (V): HA 4.875 4.875 5.050 -0.175 RESID 52 (V): H 8.297 8.297 8.161 0.136 RESID 53 (D): N 125.100 125.100 127.435 -2.335 RESID 53 (D): HA 4.795 4.795 5.121 -0.326 RESID 53 (D): H 8.519 8.519 8.558 -0.039 RESID 54 (C): N 126.377 126.377 120.065 6.312 RESID 54 (C): HA 4.678 4.678 4.317 0.361 RESID 54 (C): H 8.609 8.609 8.527 0.082 N HA C CA CB H RESID 3 (Y): -2.447 0.022 ----- ----- ----- -0.273 RESID 4 (T): 0.630 0.485 ----- ----- ----- 0.335 RESID 5 (G): 2.994 ----- ----- ----- ----- -0.017 RESID 6 (K): 3.560 0.347 ----- ----- ----- 0.332 RESID 7 (C): 6.333 0.692 ----- ----- ----- 0.854 RESID 8 (T): -1.620 -0.311 ----- ----- ----- 0.579 RESID 9 (K): 0.937 -0.575 ----- ----- ----- -0.129 RESID 10 (S): -0.589 -0.223 ----- ----- ----- 1.272 RESID 11 (K): -1.766 -0.246 ----- ----- ----- -1.062 RESID 12 (N): 5.640 0.148 ----- ----- ----- -0.792 RESID 13 (E): -3.735 0.340 ----- ----- ----- -0.644 RESID 14 (C): -3.670 -0.159 ----- ----- ----- 0.845 RESID 15 (K): -17.336 -0.040 ----- ----- ----- -0.048 RESID 16 (Y): 6.672 0.131 ----- ----- ----- 0.169 RESID 17 (K): 0.799 -0.348 ----- ----- ----- 0.205 RESID 18 (N): 1.549 -0.428 ----- ----- ----- -0.224 RESID 19 (D): -3.730 0.105 ----- ----- ----- -0.880 RESID 20 (A): -0.307 -0.119 ----- ----- ----- -0.766 RESID 21 (G): 20.031 ----- ----- ----- ----- 0.458 RESID 22 (K): -1.666 0.117 ----- ----- ----- -0.176 RESID 23 (D): 0.251 -0.462 ----- ----- ----- 0.171 RESID 24 (T): 3.144 -0.559 ----- ----- ----- 0.403 RESID 25 (F): -2.553 0.519 ----- ----- ----- -0.466 RESID 26 (I): -0.490 0.008 ----- ----- ----- 0.207 RESID 27 (K): -0.511 -0.269 ----- ----- ----- -0.012 RESID 28 (C): -0.858 -0.177 ----- ----- ----- -0.218 RESID 29 (P): ----- 0.030 ----- ----- ----- ----- RESID 30 (K): -2.822 0.066 ----- ----- ----- -0.419 RESID 31 (F): -1.273 -0.195 ----- ----- ----- -1.215 RESID 32 (D): ----- -0.335 ----- ----- ----- ----- RESID 33 (N): -1.962 -0.099 ----- ----- ----- 0.400 RESID 34 (K): 1.384 0.449 ----- ----- ----- -0.128 RESID 35 (K): 0.043 0.242 ----- ----- ----- -0.690 RESID 36 (C): -1.328 0.421 ----- ----- ----- 0.252 RESID 37 (T): 5.099 -0.172 ----- ----- ----- 1.561 RESID 38 (K): 1.781 -0.338 ----- ----- ----- -0.360 RESID 39 (D): 3.588 -0.336 ----- ----- ----- 0.261 RESID 40 (N): -5.628 0.036 ----- ----- ----- 0.851 RESID 41 (N): 2.083 0.138 ----- ----- ----- 0.079 RESID 42 (K): -1.373 -0.162 ----- ----- ----- 0.029 RESID 43 (C): -9.212 -0.164 ----- ----- ----- -1.371 RESID 44 (T): -3.892 0.172 ----- ----- ----- 0.419 RESID 45 (V): -3.642 0.102 ----- ----- ----- 0.040 RESID 46 (D): 1.441 0.209 ----- ----- ----- -0.285 RESID 47 (T): -6.272 -0.238 ----- ----- ----- 0.049 RESID 48 (Y): 2.905 -0.018 ----- ----- ----- 0.287 RESID 49 (N): -1.467 -0.211 ----- ----- ----- -0.554 RESID 50 (N): 0.042 -0.189 ----- ----- ----- -0.094 RESID 51 (A): -1.765 0.006 ----- ----- ----- -0.374 RESID 52 (V): 8.515 -0.175 ----- ----- ----- 0.136 RESID 53 (D): -2.335 -0.326 ----- ----- ----- -0.039 RESID 54 (C): 6.312 0.361 ----- ----- ----- 0.082 DATA CS_STAT_INFO N RMS: 5.055 ppm Count: 51 Average Difference: -0.003 +/- 5.105 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 55 Average Difference: 0.023 +/- 0.313 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: 0.571 ppm Count: 51 Average Difference: 0.014 +/- 0.576 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 118.342 1.576 RESID 2 (K): HA 5.230 5.230 4.287 0.943 RESID 2 (K): H 8.167 8.167 8.012 0.155 RESID 3 (Y): N 122.493 122.493 119.722 2.771 RESID 3 (Y): HA 4.809 4.809 4.741 0.068 RESID 3 (Y): H 8.939 8.939 8.956 -0.017 RESID 4 (T): N 117.297 117.297 116.600 0.697 RESID 4 (T): HA 5.042 5.042 4.574 0.468 RESID 4 (T): H 8.885 8.885 8.527 0.358 RESID 5 (G): N 115.452 115.452 112.691 2.761 RESID 5 (G): H 9.135 9.135 9.085 0.050 RESID 6 (K): N 121.001 121.001 117.171 3.830 RESID 6 (K): HA 5.378 5.378 5.187 0.191 RESID 6 (K): H 8.422 8.422 7.935 0.487 RESID 7 (C): N 122.647 122.647 117.156 5.491 RESID 7 (C): HA 6.297 6.297 5.404 0.893 RESID 7 (C): H 9.767 9.767 8.920 0.847 RESID 8 (T): N 113.493 113.493 114.384 -0.891 RESID 8 (T): HA 4.704 4.704 4.864 -0.160 RESID 8 (T): H 8.716 8.716 8.181 0.535 RESID 9 (K): N 127.640 127.640 125.996 1.644 RESID 9 (K): HA 3.493 3.493 4.258 -0.765 RESID 9 (K): H 8.947 8.947 8.631 0.316 RESID 10 (S): N 116.726 116.726 115.482 1.244 RESID 10 (S): HA 4.006 4.006 4.218 -0.212 RESID 10 (S): H 9.484 9.484 7.998 1.486 RESID 11 (K): N 116.973 116.973 119.131 -2.158 RESID 11 (K): HA 4.153 4.153 4.382 -0.229 RESID 11 (K): H 7.051 7.051 8.225 -1.174 RESID 12 (N): N 120.652 120.652 118.714 1.938 RESID 12 (N): HA 4.566 4.566 4.470 0.096 RESID 12 (N): H 7.590 7.590 8.106 -0.516 RESID 13 (E): N 115.322 115.322 122.741 -7.419 RESID 13 (E): HA 4.896 4.896 4.443 0.453 RESID 13 (E): H 7.290 7.290 8.374 -1.084 RESID 14 (C): N 123.345 123.345 126.167 -2.822 RESID 14 (C): HA 4.639 4.639 4.652 -0.013 RESID 14 (C): H 9.588 9.588 8.909 0.679 RESID 15 (K): N 110.722 110.722 130.483 -19.761 RESID 15 (K): HA 4.946 4.946 5.212 -0.266 RESID 15 (K): H 8.636 8.636 9.019 -0.383 RESID 16 (Y): N 126.630 126.630 120.133 6.497 RESID 16 (Y): HA 4.899 4.899 4.816 0.083 RESID 16 (Y): H 8.998 8.998 8.697 0.301 RESID 17 (K): N 120.977 120.977 119.832 1.145 RESID 17 (K): HA 4.406 4.406 4.679 -0.273 RESID 17 (K): H 8.421 8.421 8.087 0.334 RESID 18 (N): N 122.224 122.224 120.720 1.504 RESID 18 (N): HA 4.102 4.102 4.645 -0.543 RESID 18 (N): H 7.735 7.735 8.109 -0.374 RESID 19 (D): N 117.436 117.436 119.783 -2.347 RESID 19 (D): HA 4.384 4.384 4.318 0.066 RESID 19 (D): H 8.238 8.238 8.986 -0.748 RESID 20 (A): N 120.895 120.895 122.123 -1.228 RESID 20 (A): HA 4.409 4.409 4.520 -0.111 RESID 20 (A): H 7.419 7.419 8.344 -0.925 RESID 21 (G): N 127.668 127.668 107.318 20.350 RESID 21 (G): H 8.170 8.170 7.829 0.341 RESID 22 (K): N 120.354 120.354 122.434 -2.080 RESID 22 (K): HA 4.309 4.309 4.065 0.244 RESID 22 (K): H 7.682 7.682 7.795 -0.113 RESID 23 (D): N 126.398 126.398 125.603 0.795 RESID 23 (D): HA 4.256 4.256 4.725 -0.469 RESID 23 (D): H 8.610 8.610 8.484 0.126 RESID 24 (T): N 122.770 122.770 120.142 2.628 RESID 24 (T): HA 4.012 4.012 4.357 -0.345 RESID 24 (T): H 8.782 8.782 8.254 0.528 RESID 25 (F): N 122.423 122.423 123.061 -0.638 RESID 25 (F): HA 5.404 5.404 5.408 -0.004 RESID 25 (F): H 8.328 8.328 8.556 -0.228 RESID 26 (I): N 123.029 123.029 122.184 0.845 RESID 26 (I): HA 4.614 4.614 4.557 0.057 RESID 26 (I): H 9.138 9.138 9.089 0.049 RESID 27 (K): N 127.077 127.077 128.587 -1.510 RESID 27 (K): HA 4.163 4.163 4.260 -0.097 RESID 27 (K): H 8.335 8.335 8.345 -0.010 RESID 28 (C): N 120.248 120.248 121.605 -1.357 RESID 28 (C): HA 4.659 4.659 4.741 -0.082 RESID 28 (C): H 8.618 8.618 8.438 0.180 RESID 29 (P): HA 4.426 4.426 4.370 0.056 RESID 30 (K): N 115.643 115.643 119.054 -3.411 RESID 30 (K): HA 3.949 3.949 3.862 0.087 RESID 30 (K): H 8.002 8.002 8.327 -0.325 RESID 31 (F): N 116.470 116.470 116.198 0.272 RESID 31 (F): HA 4.504 4.504 4.585 -0.081 RESID 31 (F): H 6.308 6.308 7.319 -1.011 RESID 32 (D): HA 4.144 4.144 4.797 -0.653 RESID 33 (N): N 113.110 113.110 115.856 -2.746 RESID 33 (N): HA 4.673 4.673 4.835 -0.162 RESID 33 (N): H 8.564 8.564 8.544 0.020 RESID 34 (K): N 120.347 120.347 118.517 1.830 RESID 34 (K): HA 4.984 4.984 4.466 0.518 RESID 34 (K): H 7.914 7.914 8.274 -0.360 RESID 35 (K): N 117.863 117.863 119.279 -1.416 RESID 35 (K): HA 4.608 4.608 4.193 0.415 RESID 35 (K): H 7.005 7.005 7.700 -0.695 RESID 36 (C): N 118.915 118.915 120.597 -1.682 RESID 36 (C): HA 4.857 4.857 4.304 0.553 RESID 36 (C): H 8.817 8.817 8.607 0.210 RESID 37 (T): N 121.008 121.008 120.574 0.434 RESID 37 (T): HA 4.300 4.300 4.416 -0.116 RESID 37 (T): H 9.980 9.980 8.884 1.096 RESID 38 (K): N 122.326 122.326 120.259 2.067 RESID 38 (K): HA 4.137 4.137 4.464 -0.327 RESID 38 (K): H 7.287 7.287 7.665 -0.378 RESID 39 (D): N 125.238 125.238 120.216 5.022 RESID 39 (D): HA 4.578 4.578 4.564 0.014 RESID 39 (D): H 8.817 8.817 8.560 0.257 RESID 40 (N): N 114.713 114.713 119.690 -4.977 RESID 40 (N): HA 4.272 4.272 4.315 -0.043 RESID 40 (N): H 9.532 9.532 8.868 0.664 RESID 41 (N): N 120.080 120.080 117.069 3.011 RESID 41 (N): HA 4.717 4.717 4.597 0.120 RESID 41 (N): H 7.742 7.742 7.985 -0.243 RESID 42 (K): N 118.956 118.956 120.989 -2.033 RESID 42 (K): HA 4.346 4.346 4.556 -0.210 RESID 42 (K): H 8.397 8.397 8.372 0.025 RESID 43 (C): N 112.235 112.235 122.109 -9.874 RESID 43 (C): HA 5.335 5.335 5.389 -0.054 RESID 43 (C): H 7.397 7.397 8.638 -1.241 RESID 44 (T): N 112.586 112.586 116.598 -4.012 RESID 44 (T): HA 5.221 5.221 4.996 0.225 RESID 44 (T): H 8.674 8.674 8.322 0.352 RESID 45 (V): N 121.814 121.814 122.137 -0.323 RESID 45 (V): HA 4.430 4.430 4.465 -0.035 RESID 45 (V): H 8.555 8.555 8.771 -0.216 RESID 46 (D): N 126.626 126.626 124.903 1.723 RESID 46 (D): HA 5.334 5.334 5.037 0.297 RESID 46 (D): H 8.519 8.519 8.771 -0.252 RESID 47 (T): N 114.334 114.334 119.307 -4.973 RESID 47 (T): HA 4.187 4.187 4.599 -0.412 RESID 47 (T): H 9.116 9.116 8.783 0.333 RESID 48 (Y): N 124.010 124.010 121.141 2.869 RESID 48 (Y): HA 4.374 4.374 4.603 -0.229 RESID 48 (Y): H 8.803 8.803 7.961 0.842 RESID 49 (N): N 113.668 113.668 117.945 -4.277 RESID 49 (N): HA 4.475 4.475 4.668 -0.193 RESID 49 (N): H 7.433 7.433 8.290 -0.857 RESID 50 (N): N 117.403 117.403 117.532 -0.129 RESID 50 (N): HA 4.199 4.199 4.433 -0.234 RESID 50 (N): H 7.863 7.863 8.297 -0.434 RESID 51 (A): N 121.102 121.102 122.586 -1.484 RESID 51 (A): HA 4.437 4.437 4.651 -0.214 RESID 51 (A): H 7.853 7.853 7.379 0.474 RESID 52 (V): N 126.326 126.326 119.608 6.718 RESID 52 (V): HA 4.875 4.875 4.938 -0.063 RESID 52 (V): H 8.297 8.297 8.317 -0.020 RESID 53 (D): N 125.100 125.100 125.565 -0.465 RESID 53 (D): HA 4.795 4.795 5.056 -0.261 RESID 53 (D): H 8.519 8.519 8.774 -0.255 RESID 54 (C): N 126.377 126.377 118.364 8.013 RESID 54 (C): HA 4.678 4.678 4.439 0.239 RESID 54 (C): H 8.609 8.609 8.164 0.445 N HA C CA CB H RESID 3 (Y): 2.771 0.068 ----- ----- ----- -0.017 RESID 4 (T): 0.697 0.468 ----- ----- ----- 0.358 RESID 5 (G): 2.761 ----- ----- ----- ----- 0.050 RESID 6 (K): 3.830 0.191 ----- ----- ----- 0.487 RESID 7 (C): 5.491 0.893 ----- ----- ----- 0.847 RESID 8 (T): -0.891 -0.160 ----- ----- ----- 0.535 RESID 9 (K): 1.644 -0.765 ----- ----- ----- 0.316 RESID 10 (S): 1.244 -0.212 ----- ----- ----- 1.486 RESID 11 (K): -2.158 -0.229 ----- ----- ----- -1.174 RESID 12 (N): 1.938 0.096 ----- ----- ----- -0.516 RESID 13 (E): -7.419 0.453 ----- ----- ----- -1.084 RESID 14 (C): -2.822 -0.013 ----- ----- ----- 0.679 RESID 15 (K): -19.761 -0.266 ----- ----- ----- -0.383 RESID 16 (Y): 6.497 0.083 ----- ----- ----- 0.301 RESID 17 (K): 1.145 -0.273 ----- ----- ----- 0.334 RESID 18 (N): 1.504 -0.543 ----- ----- ----- -0.374 RESID 19 (D): -2.347 0.066 ----- ----- ----- -0.748 RESID 20 (A): -1.228 -0.111 ----- ----- ----- -0.925 RESID 21 (G): 20.350 ----- ----- ----- ----- 0.341 RESID 22 (K): -2.080 0.244 ----- ----- ----- -0.113 RESID 23 (D): 0.795 -0.469 ----- ----- ----- 0.126 RESID 24 (T): 2.628 -0.345 ----- ----- ----- 0.528 RESID 25 (F): -0.638 -0.004 ----- ----- ----- -0.228 RESID 26 (I): 0.845 0.057 ----- ----- ----- 0.049 RESID 27 (K): -1.510 -0.097 ----- ----- ----- -0.010 RESID 28 (C): -1.357 -0.082 ----- ----- ----- 0.180 RESID 29 (P): ----- 0.056 ----- ----- ----- ----- RESID 30 (K): -3.411 0.087 ----- ----- ----- -0.325 RESID 31 (F): 0.272 -0.081 ----- ----- ----- -1.011 RESID 32 (D): ----- -0.653 ----- ----- ----- ----- RESID 33 (N): -2.746 -0.162 ----- ----- ----- 0.020 RESID 34 (K): 1.830 0.518 ----- ----- ----- -0.360 RESID 35 (K): -1.416 0.415 ----- ----- ----- -0.695 RESID 36 (C): -1.682 0.553 ----- ----- ----- 0.210 RESID 37 (T): 0.434 -0.116 ----- ----- ----- 1.096 RESID 38 (K): 2.067 -0.327 ----- ----- ----- -0.378 RESID 39 (D): 5.022 0.014 ----- ----- ----- 0.257 RESID 40 (N): -4.977 -0.043 ----- ----- ----- 0.664 RESID 41 (N): 3.011 0.120 ----- ----- ----- -0.243 RESID 42 (K): -2.033 -0.210 ----- ----- ----- 0.025 RESID 43 (C): -9.874 -0.054 ----- ----- ----- -1.241 RESID 44 (T): -4.012 0.225 ----- ----- ----- 0.352 RESID 45 (V): -0.323 -0.035 ----- ----- ----- -0.216 RESID 46 (D): 1.723 0.297 ----- ----- ----- -0.252 RESID 47 (T): -4.973 -0.412 ----- ----- ----- 0.333 RESID 48 (Y): 2.869 -0.229 ----- ----- ----- 0.842 RESID 49 (N): -4.277 -0.193 ----- ----- ----- -0.857 RESID 50 (N): -0.129 -0.234 ----- ----- ----- -0.434 RESID 51 (A): -1.484 -0.214 ----- ----- ----- 0.474 RESID 52 (V): 6.718 -0.063 ----- ----- ----- -0.020 RESID 53 (D): -0.465 -0.261 ----- ----- ----- -0.255 RESID 54 (C): 8.013 0.239 ----- ----- ----- 0.445 DATA CS_STAT_INFO N RMS: 5.218 ppm Count: 51 Average Difference: -0.072 +/- 5.270 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 55 Average Difference: 0.020 +/- 0.337 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: 51 Average Difference: 0.007 +/- 0.585 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 119.830 0.088 RESID 2 (K): HA 5.230 5.230 4.394 0.836 RESID 2 (K): H 8.167 8.167 7.552 0.615 RESID 3 (Y): N 122.493 122.493 123.592 -1.099 RESID 3 (Y): HA 4.809 4.809 4.566 0.243 RESID 3 (Y): H 8.939 8.939 8.062 0.877 RESID 4 (T): N 117.297 117.297 120.181 -2.884 RESID 4 (T): HA 5.042 5.042 4.467 0.575 RESID 4 (T): H 8.885 8.885 8.685 0.200 RESID 5 (G): N 115.452 115.452 114.069 1.383 RESID 5 (G): H 9.135 9.135 8.834 0.301 RESID 6 (K): N 121.001 121.001 116.892 4.109 RESID 6 (K): HA 5.378 5.378 5.171 0.207 RESID 6 (K): H 8.422 8.422 7.984 0.438 RESID 7 (C): N 122.647 122.647 117.420 5.227 RESID 7 (C): HA 6.297 6.297 5.310 0.987 RESID 7 (C): H 9.767 9.767 8.794 0.973 RESID 8 (T): N 113.493 113.493 114.514 -1.021 RESID 8 (T): HA 4.704 4.704 4.787 -0.083 RESID 8 (T): H 8.716 8.716 8.311 0.405 RESID 9 (K): N 127.640 127.640 126.543 1.097 RESID 9 (K): HA 3.493 3.493 4.092 -0.599 RESID 9 (K): H 8.947 8.947 8.619 0.328 RESID 10 (S): N 116.726 116.726 115.931 0.795 RESID 10 (S): HA 4.006 4.006 4.243 -0.237 RESID 10 (S): H 9.484 9.484 8.175 1.309 RESID 11 (K): N 116.973 116.973 117.896 -0.923 RESID 11 (K): HA 4.153 4.153 4.480 -0.327 RESID 11 (K): H 7.051 7.051 8.300 -1.249 RESID 12 (N): N 120.652 120.652 118.343 2.309 RESID 12 (N): HA 4.566 4.566 4.590 -0.024 RESID 12 (N): H 7.590 7.590 8.248 -0.658 RESID 13 (E): N 115.322 115.322 122.635 -7.313 RESID 13 (E): HA 4.896 4.896 4.482 0.414 RESID 13 (E): H 7.290 7.290 8.464 -1.174 RESID 14 (C): N 123.345 123.345 125.232 -1.887 RESID 14 (C): HA 4.639 4.639 4.667 -0.028 RESID 14 (C): H 9.588 9.588 8.833 0.755 RESID 15 (K): N 110.722 110.722 130.405 -19.683 RESID 15 (K): HA 4.946 4.946 4.827 0.119 RESID 15 (K): H 8.636 8.636 8.985 -0.349 RESID 16 (Y): N 126.630 126.630 118.987 7.643 RESID 16 (Y): HA 4.899 4.899 4.758 0.141 RESID 16 (Y): H 8.998 8.998 8.597 0.401 RESID 17 (K): N 120.977 120.977 120.798 0.179 RESID 17 (K): HA 4.406 4.406 4.197 0.209 RESID 17 (K): H 8.421 8.421 8.374 0.047 RESID 18 (N): N 122.224 122.224 121.092 1.132 RESID 18 (N): HA 4.102 4.102 4.403 -0.301 RESID 18 (N): H 7.735 7.735 8.235 -0.500 RESID 19 (D): N 117.436 117.436 122.944 -5.508 RESID 19 (D): HA 4.384 4.384 4.371 0.013 RESID 19 (D): H 8.238 8.238 8.587 -0.349 RESID 20 (A): N 120.895 120.895 117.735 3.160 RESID 20 (A): HA 4.409 4.409 4.398 0.011 RESID 20 (A): H 7.419 7.419 7.959 -0.540 RESID 21 (G): N 127.668 127.668 105.648 22.020 RESID 21 (G): H 8.170 8.170 7.857 0.313 RESID 22 (K): N 120.354 120.354 122.425 -2.071 RESID 22 (K): HA 4.309 4.309 4.350 -0.041 RESID 22 (K): H 7.682 7.682 7.811 -0.129 RESID 23 (D): N 126.398 126.398 127.430 -1.032 RESID 23 (D): HA 4.256 4.256 4.510 -0.254 RESID 23 (D): H 8.610 8.610 8.521 0.089 RESID 24 (T): N 122.770 122.770 119.184 3.586 RESID 24 (T): HA 4.012 4.012 4.517 -0.505 RESID 24 (T): H 8.782 8.782 7.886 0.896 RESID 25 (F): N 122.423 122.423 124.413 -1.990 RESID 25 (F): HA 5.404 5.404 5.079 0.325 RESID 25 (F): H 8.328 8.328 8.757 -0.429 RESID 26 (I): N 123.029 123.029 124.037 -1.008 RESID 26 (I): HA 4.614 4.614 4.644 -0.030 RESID 26 (I): H 9.138 9.138 9.227 -0.089 RESID 27 (K): N 127.077 127.077 126.927 0.150 RESID 27 (K): HA 4.163 4.163 4.230 -0.067 RESID 27 (K): H 8.335 8.335 8.401 -0.066 RESID 28 (C): N 120.248 120.248 121.364 -1.116 RESID 28 (C): HA 4.659 4.659 4.699 -0.040 RESID 28 (C): H 8.618 8.618 8.755 -0.137 RESID 29 (P): HA 4.426 4.426 4.315 0.111 RESID 30 (K): N 115.643 115.643 117.912 -2.269 RESID 30 (K): HA 3.949 3.949 3.895 0.054 RESID 30 (K): H 8.002 8.002 8.276 -0.274 RESID 31 (F): N 116.470 116.470 117.076 -0.606 RESID 31 (F): HA 4.504 4.504 4.605 -0.101 RESID 31 (F): H 6.308 6.308 7.560 -1.252 RESID 32 (D): HA 4.144 4.144 4.698 -0.554 RESID 33 (N): N 113.110 113.110 116.727 -3.617 RESID 33 (N): HA 4.673 4.673 4.827 -0.154 RESID 33 (N): H 8.564 8.564 8.079 0.485 RESID 34 (K): N 120.347 120.347 119.803 0.544 RESID 34 (K): HA 4.984 4.984 4.381 0.603 RESID 34 (K): H 7.914 7.914 8.191 -0.277 RESID 35 (K): N 117.863 117.863 117.643 0.220 RESID 35 (K): HA 4.608 4.608 4.333 0.275 RESID 35 (K): H 7.005 7.005 7.634 -0.629 RESID 36 (C): N 118.915 118.915 120.042 -1.127 RESID 36 (C): HA 4.857 4.857 4.348 0.509 RESID 36 (C): H 8.817 8.817 8.548 0.269 RESID 37 (T): N 121.008 121.008 116.338 4.670 RESID 37 (T): HA 4.300 4.300 4.397 -0.097 RESID 37 (T): H 9.980 9.980 8.306 1.674 RESID 38 (K): N 122.326 122.326 120.283 2.043 RESID 38 (K): HA 4.137 4.137 4.460 -0.323 RESID 38 (K): H 7.287 7.287 7.684 -0.397 RESID 39 (D): N 125.238 125.238 120.836 4.402 RESID 39 (D): HA 4.578 4.578 4.535 0.043 RESID 39 (D): H 8.817 8.817 8.485 0.332 RESID 40 (N): N 114.713 114.713 120.620 -5.907 RESID 40 (N): HA 4.272 4.272 4.296 -0.024 RESID 40 (N): H 9.532 9.532 8.921 0.610 RESID 41 (N): N 120.080 120.080 116.439 3.641 RESID 41 (N): HA 4.717 4.717 4.697 0.020 RESID 41 (N): H 7.742 7.742 7.990 -0.248 RESID 42 (K): N 118.956 118.956 118.991 -0.035 RESID 42 (K): HA 4.346 4.346 4.628 -0.282 RESID 42 (K): H 8.397 8.397 8.350 0.047 RESID 43 (C): N 112.235 112.235 119.384 -7.149 RESID 43 (C): HA 5.335 5.335 5.421 -0.087 RESID 43 (C): H 7.397 7.397 8.808 -1.411 RESID 44 (T): N 112.586 112.586 114.895 -2.309 RESID 44 (T): HA 5.221 5.221 5.365 -0.144 RESID 44 (T): H 8.674 8.674 7.876 0.798 RESID 45 (V): N 121.814 121.814 118.118 3.696 RESID 45 (V): HA 4.430 4.430 4.475 -0.045 RESID 45 (V): H 8.555 8.555 8.610 -0.055 RESID 46 (D): N 126.626 126.626 126.187 0.439 RESID 46 (D): HA 5.334 5.334 5.001 0.333 RESID 46 (D): H 8.519 8.519 8.769 -0.250 RESID 47 (T): N 114.334 114.334 121.895 -7.561 RESID 47 (T): HA 4.187 4.187 4.400 -0.213 RESID 47 (T): H 9.116 9.116 8.913 0.203 RESID 48 (Y): N 124.010 124.010 122.870 1.140 RESID 48 (Y): HA 4.374 4.374 4.449 -0.075 RESID 48 (Y): H 8.803 8.803 8.046 0.757 RESID 49 (N): N 113.668 113.668 113.774 -0.106 RESID 49 (N): HA 4.475 4.475 4.695 -0.220 RESID 49 (N): H 7.433 7.433 7.983 -0.550 RESID 50 (N): N 117.403 117.403 119.047 -1.644 RESID 50 (N): HA 4.199 4.199 4.393 -0.194 RESID 50 (N): H 7.863 7.863 8.171 -0.308 RESID 51 (A): N 121.102 121.102 122.671 -1.569 RESID 51 (A): HA 4.437 4.437 4.697 -0.260 RESID 51 (A): H 7.853 7.853 7.651 0.202 RESID 52 (V): N 126.326 126.326 122.637 3.689 RESID 52 (V): HA 4.875 4.875 4.579 0.296 RESID 52 (V): H 8.297 8.297 8.582 -0.285 RESID 53 (D): N 125.100 125.100 129.355 -4.255 RESID 53 (D): HA 4.795 4.795 4.994 -0.199 RESID 53 (D): H 8.519 8.519 8.309 0.210 RESID 54 (C): N 126.377 126.377 119.301 7.076 RESID 54 (C): HA 4.678 4.678 4.324 0.354 RESID 54 (C): H 8.609 8.609 8.117 0.492 N HA C CA CB H RESID 3 (Y): -1.099 0.243 ----- ----- ----- 0.877 RESID 4 (T): -2.884 0.575 ----- ----- ----- 0.200 RESID 5 (G): 1.383 ----- ----- ----- ----- 0.301 RESID 6 (K): 4.109 0.207 ----- ----- ----- 0.438 RESID 7 (C): 5.227 0.987 ----- ----- ----- 0.973 RESID 8 (T): -1.021 -0.083 ----- ----- ----- 0.405 RESID 9 (K): 1.097 -0.599 ----- ----- ----- 0.328 RESID 10 (S): 0.795 -0.237 ----- ----- ----- 1.309 RESID 11 (K): -0.923 -0.327 ----- ----- ----- -1.249 RESID 12 (N): 2.309 -0.024 ----- ----- ----- -0.658 RESID 13 (E): -7.313 0.414 ----- ----- ----- -1.174 RESID 14 (C): -1.887 -0.028 ----- ----- ----- 0.755 RESID 15 (K): -19.683 0.119 ----- ----- ----- -0.349 RESID 16 (Y): 7.643 0.141 ----- ----- ----- 0.401 RESID 17 (K): 0.179 0.209 ----- ----- ----- 0.047 RESID 18 (N): 1.132 -0.301 ----- ----- ----- -0.500 RESID 19 (D): -5.508 0.013 ----- ----- ----- -0.349 RESID 20 (A): 3.160 0.011 ----- ----- ----- -0.540 RESID 21 (G): 22.020 ----- ----- ----- ----- 0.313 RESID 22 (K): -2.071 -0.041 ----- ----- ----- -0.129 RESID 23 (D): -1.032 -0.254 ----- ----- ----- 0.089 RESID 24 (T): 3.586 -0.505 ----- ----- ----- 0.896 RESID 25 (F): -1.990 0.325 ----- ----- ----- -0.429 RESID 26 (I): -1.008 -0.030 ----- ----- ----- -0.089 RESID 27 (K): 0.150 -0.067 ----- ----- ----- -0.066 RESID 28 (C): -1.116 -0.040 ----- ----- ----- -0.137 RESID 29 (P): ----- 0.111 ----- ----- ----- ----- RESID 30 (K): -2.269 0.054 ----- ----- ----- -0.274 RESID 31 (F): -0.606 -0.101 ----- ----- ----- -1.252 RESID 32 (D): ----- -0.554 ----- ----- ----- ----- RESID 33 (N): -3.617 -0.154 ----- ----- ----- 0.485 RESID 34 (K): 0.544 0.603 ----- ----- ----- -0.277 RESID 35 (K): 0.220 0.275 ----- ----- ----- -0.629 RESID 36 (C): -1.127 0.509 ----- ----- ----- 0.269 RESID 37 (T): 4.670 -0.097 ----- ----- ----- 1.674 RESID 38 (K): 2.043 -0.323 ----- ----- ----- -0.397 RESID 39 (D): 4.402 0.043 ----- ----- ----- 0.332 RESID 40 (N): -5.907 -0.024 ----- ----- ----- 0.610 RESID 41 (N): 3.641 0.020 ----- ----- ----- -0.248 RESID 42 (K): -0.035 -0.282 ----- ----- ----- 0.047 RESID 43 (C): -7.149 -0.087 ----- ----- ----- -1.411 RESID 44 (T): -2.309 -0.144 ----- ----- ----- 0.798 RESID 45 (V): 3.696 -0.045 ----- ----- ----- -0.055 RESID 46 (D): 0.439 0.333 ----- ----- ----- -0.250 RESID 47 (T): -7.561 -0.213 ----- ----- ----- 0.203 RESID 48 (Y): 1.140 -0.075 ----- ----- ----- 0.757 RESID 49 (N): -0.106 -0.220 ----- ----- ----- -0.550 RESID 50 (N): -1.644 -0.194 ----- ----- ----- -0.308 RESID 51 (A): -1.569 -0.260 ----- ----- ----- 0.202 RESID 52 (V): 3.689 0.296 ----- ----- ----- -0.285 RESID 53 (D): -4.255 -0.199 ----- ----- ----- 0.210 RESID 54 (C): 7.076 0.354 ----- ----- ----- 0.492 DATA CS_STAT_INFO N RMS: 5.328 ppm Count: 51 Average Difference: 0.025 +/- 5.381 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 55 Average Difference: -0.013 +/- 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: 0.634 ppm Count: 51 Average Difference: -0.047 +/- 0.638 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.146 -0.228 RESID 2 (K): HA 5.230 5.230 4.658 0.572 RESID 2 (K): H 8.167 8.167 7.830 0.337 RESID 3 (Y): N 122.493 122.493 120.054 2.439 RESID 3 (Y): HA 4.809 4.809 4.780 0.029 RESID 3 (Y): H 8.939 8.939 9.102 -0.163 RESID 4 (T): N 117.297 117.297 116.129 1.168 RESID 4 (T): HA 5.042 5.042 4.657 0.385 RESID 4 (T): H 8.885 8.885 8.555 0.330 RESID 5 (G): N 115.452 115.452 112.547 2.905 RESID 5 (G): H 9.135 9.135 8.990 0.145 RESID 6 (K): N 121.001 121.001 117.089 3.912 RESID 6 (K): HA 5.378 5.378 5.166 0.212 RESID 6 (K): H 8.422 8.422 8.049 0.373 RESID 7 (C): N 122.647 122.647 117.384 5.263 RESID 7 (C): HA 6.297 6.297 5.225 1.072 RESID 7 (C): H 9.767 9.767 8.868 0.899 RESID 8 (T): N 113.493 113.493 114.399 -0.906 RESID 8 (T): HA 4.704 4.704 4.818 -0.114 RESID 8 (T): H 8.716 8.716 8.283 0.433 RESID 9 (K): N 127.640 127.640 126.100 1.540 RESID 9 (K): HA 3.493 3.493 4.046 -0.553 RESID 9 (K): H 8.947 8.947 8.550 0.397 RESID 10 (S): N 116.726 116.726 115.985 0.741 RESID 10 (S): HA 4.006 4.006 4.215 -0.209 RESID 10 (S): H 9.484 9.484 8.126 1.358 RESID 11 (K): N 116.973 116.973 118.744 -1.771 RESID 11 (K): HA 4.153 4.153 4.372 -0.219 RESID 11 (K): H 7.051 7.051 8.058 -1.007 RESID 12 (N): N 120.652 120.652 118.677 1.975 RESID 12 (N): HA 4.566 4.566 4.439 0.127 RESID 12 (N): H 7.590 7.590 8.182 -0.592 RESID 13 (E): N 115.322 115.322 124.371 -9.049 RESID 13 (E): HA 4.896 4.896 4.331 0.565 RESID 13 (E): H 7.290 7.290 8.205 -0.915 RESID 14 (C): N 123.345 123.345 124.520 -1.175 RESID 14 (C): HA 4.639 4.639 4.705 -0.066 RESID 14 (C): H 9.588 9.588 8.704 0.884 RESID 15 (K): N 110.722 110.722 129.393 -18.671 RESID 15 (K): HA 4.946 4.946 5.123 -0.177 RESID 15 (K): H 8.636 8.636 8.996 -0.360 RESID 16 (Y): N 126.630 126.630 121.124 5.506 RESID 16 (Y): HA 4.899 4.899 4.896 0.003 RESID 16 (Y): H 8.998 8.998 8.743 0.255 RESID 17 (K): N 120.977 120.977 119.411 1.566 RESID 17 (K): HA 4.406 4.406 4.531 -0.125 RESID 17 (K): H 8.421 8.421 8.237 0.184 RESID 18 (N): N 122.224 122.224 119.877 2.347 RESID 18 (N): HA 4.102 4.102 4.479 -0.377 RESID 18 (N): H 7.735 7.735 8.187 -0.452 RESID 19 (D): N 117.436 117.436 120.979 -3.543 RESID 19 (D): HA 4.384 4.384 4.633 -0.249 RESID 19 (D): H 8.238 8.238 8.107 0.131 RESID 20 (A): N 120.895 120.895 120.555 0.340 RESID 20 (A): HA 4.409 4.409 4.083 0.326 RESID 20 (A): H 7.419 7.419 7.899 -0.480 RESID 21 (G): N 127.668 127.668 104.360 23.308 RESID 21 (G): H 8.170 8.170 8.022 0.148 RESID 22 (K): N 120.354 120.354 123.239 -2.885 RESID 22 (K): HA 4.309 4.309 3.985 0.324 RESID 22 (K): H 7.682 7.682 8.013 -0.331 RESID 23 (D): N 126.398 126.398 125.625 0.773 RESID 23 (D): HA 4.256 4.256 4.499 -0.243 RESID 23 (D): H 8.610 8.610 8.129 0.481 RESID 24 (T): N 122.770 122.770 119.026 3.744 RESID 24 (T): HA 4.012 4.012 4.122 -0.110 RESID 24 (T): H 8.782 8.782 7.965 0.817 RESID 25 (F): N 122.423 122.423 123.318 -0.895 RESID 25 (F): HA 5.404 5.404 5.034 0.370 RESID 25 (F): H 8.328 8.328 8.167 0.161 RESID 26 (I): N 123.029 123.029 123.336 -0.307 RESID 26 (I): HA 4.614 4.614 4.526 0.088 RESID 26 (I): H 9.138 9.138 8.700 0.438 RESID 27 (K): N 127.077 127.077 128.376 -1.299 RESID 27 (K): HA 4.163 4.163 4.217 -0.054 RESID 27 (K): H 8.335 8.335 8.377 -0.042 RESID 28 (C): N 120.248 120.248 120.739 -0.491 RESID 28 (C): HA 4.659 4.659 4.738 -0.079 RESID 28 (C): H 8.618 8.618 8.557 0.061 RESID 29 (P): HA 4.426 4.426 4.313 0.113 RESID 30 (K): N 115.643 115.643 119.186 -3.543 RESID 30 (K): HA 3.949 3.949 3.819 0.130 RESID 30 (K): H 8.002 8.002 8.270 -0.268 RESID 31 (F): N 116.470 116.470 115.617 0.853 RESID 31 (F): HA 4.504 4.504 4.762 -0.258 RESID 31 (F): H 6.308 6.308 7.812 -1.504 RESID 32 (D): HA 4.144 4.144 4.543 -0.399 RESID 33 (N): N 113.110 113.110 115.709 -2.599 RESID 33 (N): HA 4.673 4.673 4.889 -0.216 RESID 33 (N): H 8.564 8.564 8.399 0.165 RESID 34 (K): N 120.347 120.347 118.226 2.121 RESID 34 (K): HA 4.984 4.984 4.513 0.471 RESID 34 (K): H 7.914 7.914 7.618 0.296 RESID 35 (K): N 117.863 117.863 118.194 -0.331 RESID 35 (K): HA 4.608 4.608 4.292 0.316 RESID 35 (K): H 7.005 7.005 7.780 -0.775 RESID 36 (C): N 118.915 118.915 121.133 -2.218 RESID 36 (C): HA 4.857 4.857 4.343 0.514 RESID 36 (C): H 8.817 8.817 8.588 0.229 RESID 37 (T): N 121.008 121.008 116.046 4.962 RESID 37 (T): HA 4.300 4.300 4.431 -0.131 RESID 37 (T): H 9.980 9.980 8.505 1.475 RESID 38 (K): N 122.326 122.326 121.448 0.878 RESID 38 (K): HA 4.137 4.137 4.472 -0.335 RESID 38 (K): H 7.287 7.287 7.577 -0.290 RESID 39 (D): N 125.238 125.238 120.081 5.157 RESID 39 (D): HA 4.578 4.578 4.577 0.001 RESID 39 (D): H 8.817 8.817 8.413 0.404 RESID 40 (N): N 114.713 114.713 120.158 -5.445 RESID 40 (N): HA 4.272 4.272 4.269 0.003 RESID 40 (N): H 9.532 9.532 8.757 0.775 RESID 41 (N): N 120.080 120.080 116.130 3.950 RESID 41 (N): HA 4.717 4.717 4.616 0.101 RESID 41 (N): H 7.742 7.742 7.846 -0.104 RESID 42 (K): N 118.956 118.956 121.483 -2.527 RESID 42 (K): HA 4.346 4.346 4.513 -0.167 RESID 42 (K): H 8.397 8.397 8.081 0.317 RESID 43 (C): N 112.235 112.235 122.138 -9.903 RESID 43 (C): HA 5.335 5.335 5.409 -0.074 RESID 43 (C): H 7.397 7.397 8.752 -1.355 RESID 44 (T): N 112.586 112.586 115.377 -2.791 RESID 44 (T): HA 5.221 5.221 5.110 0.111 RESID 44 (T): H 8.674 8.674 8.367 0.307 RESID 45 (V): N 121.814 121.814 123.953 -2.139 RESID 45 (V): HA 4.430 4.430 4.245 0.185 RESID 45 (V): H 8.555 8.555 8.814 -0.259 RESID 46 (D): N 126.626 126.626 127.153 -0.527 RESID 46 (D): HA 5.334 5.334 5.018 0.316 RESID 46 (D): H 8.519 8.519 8.905 -0.386 RESID 47 (T): N 114.334 114.334 120.661 -6.327 RESID 47 (T): HA 4.187 4.187 4.468 -0.281 RESID 47 (T): H 9.116 9.116 8.774 0.342 RESID 48 (Y): N 124.010 124.010 120.854 3.156 RESID 48 (Y): HA 4.374 4.374 4.691 -0.317 RESID 48 (Y): H 8.803 8.803 8.066 0.737 RESID 49 (N): N 113.668 113.668 115.029 -1.361 RESID 49 (N): HA 4.475 4.475 4.669 -0.194 RESID 49 (N): H 7.433 7.433 8.077 -0.644 RESID 50 (N): N 117.403 117.403 117.399 0.004 RESID 50 (N): HA 4.199 4.199 4.285 -0.086 RESID 50 (N): H 7.863 7.863 8.122 -0.259 RESID 51 (A): N 121.102 121.102 120.251 0.851 RESID 51 (A): HA 4.437 4.437 4.529 -0.092 RESID 51 (A): H 7.853 7.853 7.853 -0.000 RESID 52 (V): N 126.326 126.326 118.369 7.957 RESID 52 (V): HA 4.875 4.875 5.134 -0.259 RESID 52 (V): H 8.297 8.297 8.218 0.079 RESID 53 (D): N 125.100 125.100 128.582 -3.482 RESID 53 (D): HA 4.795 4.795 5.080 -0.285 RESID 53 (D): H 8.519 8.519 8.701 -0.182 RESID 54 (C): N 126.377 126.377 119.364 7.013 RESID 54 (C): HA 4.678 4.678 4.345 0.333 RESID 54 (C): H 8.609 8.609 7.994 0.615 N HA C CA CB H RESID 3 (Y): 2.439 0.029 ----- ----- ----- -0.163 RESID 4 (T): 1.168 0.385 ----- ----- ----- 0.330 RESID 5 (G): 2.905 ----- ----- ----- ----- 0.145 RESID 6 (K): 3.912 0.212 ----- ----- ----- 0.373 RESID 7 (C): 5.263 1.072 ----- ----- ----- 0.899 RESID 8 (T): -0.906 -0.114 ----- ----- ----- 0.433 RESID 9 (K): 1.540 -0.553 ----- ----- ----- 0.397 RESID 10 (S): 0.741 -0.209 ----- ----- ----- 1.358 RESID 11 (K): -1.771 -0.219 ----- ----- ----- -1.007 RESID 12 (N): 1.975 0.127 ----- ----- ----- -0.592 RESID 13 (E): -9.049 0.565 ----- ----- ----- -0.915 RESID 14 (C): -1.175 -0.066 ----- ----- ----- 0.884 RESID 15 (K): -18.671 -0.177 ----- ----- ----- -0.360 RESID 16 (Y): 5.506 0.003 ----- ----- ----- 0.255 RESID 17 (K): 1.566 -0.125 ----- ----- ----- 0.184 RESID 18 (N): 2.347 -0.377 ----- ----- ----- -0.452 RESID 19 (D): -3.543 -0.249 ----- ----- ----- 0.131 RESID 20 (A): 0.340 0.326 ----- ----- ----- -0.480 RESID 21 (G): 23.308 ----- ----- ----- ----- 0.148 RESID 22 (K): -2.885 0.324 ----- ----- ----- -0.331 RESID 23 (D): 0.773 -0.243 ----- ----- ----- 0.481 RESID 24 (T): 3.744 -0.110 ----- ----- ----- 0.817 RESID 25 (F): -0.895 0.370 ----- ----- ----- 0.161 RESID 26 (I): -0.307 0.088 ----- ----- ----- 0.438 RESID 27 (K): -1.299 -0.054 ----- ----- ----- -0.042 RESID 28 (C): -0.491 -0.079 ----- ----- ----- 0.061 RESID 29 (P): ----- 0.113 ----- ----- ----- ----- RESID 30 (K): -3.543 0.130 ----- ----- ----- -0.268 RESID 31 (F): 0.853 -0.258 ----- ----- ----- -1.504 RESID 32 (D): ----- -0.399 ----- ----- ----- ----- RESID 33 (N): -2.599 -0.216 ----- ----- ----- 0.165 RESID 34 (K): 2.121 0.471 ----- ----- ----- 0.296 RESID 35 (K): -0.331 0.316 ----- ----- ----- -0.775 RESID 36 (C): -2.218 0.514 ----- ----- ----- 0.229 RESID 37 (T): 4.962 -0.131 ----- ----- ----- 1.475 RESID 38 (K): 0.878 -0.335 ----- ----- ----- -0.290 RESID 39 (D): 5.157 0.001 ----- ----- ----- 0.404 RESID 40 (N): -5.445 0.003 ----- ----- ----- 0.775 RESID 41 (N): 3.950 0.101 ----- ----- ----- -0.104 RESID 42 (K): -2.527 -0.167 ----- ----- ----- 0.317 RESID 43 (C): -9.903 -0.074 ----- ----- ----- -1.355 RESID 44 (T): -2.791 0.111 ----- ----- ----- 0.307 RESID 45 (V): -2.139 0.185 ----- ----- ----- -0.259 RESID 46 (D): -0.527 0.316 ----- ----- ----- -0.386 RESID 47 (T): -6.327 -0.281 ----- ----- ----- 0.342 RESID 48 (Y): 3.156 -0.317 ----- ----- ----- 0.737 RESID 49 (N): -1.361 -0.194 ----- ----- ----- -0.644 RESID 50 (N): 0.004 -0.086 ----- ----- ----- -0.259 RESID 51 (A): 0.851 -0.092 ----- ----- ----- -0.000 RESID 52 (V): 7.957 -0.259 ----- ----- ----- 0.079 RESID 53 (D): -3.482 -0.285 ----- ----- ----- -0.182 RESID 54 (C): 7.013 0.333 ----- ----- ----- 0.615 DATA CS_STAT_INFO N RMS: 5.500 ppm Count: 51 Average Difference: -0.196 +/- 5.551 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 55 Average Difference: -0.016 +/- 0.308 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: 51 Average Difference: -0.063 +/- 0.601 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.948 -1.030 RESID 2 (K): HA 5.230 5.230 4.620 0.610 RESID 2 (K): H 8.167 8.167 7.857 0.310 RESID 3 (Y): N 122.493 122.493 126.328 -3.835 RESID 3 (Y): HA 4.809 4.809 4.674 0.135 RESID 3 (Y): H 8.939 8.939 8.888 0.051 RESID 4 (T): N 117.297 117.297 115.743 1.554 RESID 4 (T): HA 5.042 5.042 4.583 0.459 RESID 4 (T): H 8.885 8.885 8.500 0.385 RESID 5 (G): N 115.452 115.452 112.781 2.671 RESID 5 (G): H 9.135 9.135 9.071 0.064 RESID 6 (K): N 121.001 121.001 116.908 4.093 RESID 6 (K): HA 5.378 5.378 5.133 0.245 RESID 6 (K): H 8.422 8.422 8.118 0.304 RESID 7 (C): N 122.647 122.647 118.193 4.454 RESID 7 (C): HA 6.297 6.297 5.217 1.080 RESID 7 (C): H 9.767 9.767 8.622 1.145 RESID 8 (T): N 113.493 113.493 114.818 -1.325 RESID 8 (T): HA 4.704 4.704 4.699 0.005 RESID 8 (T): H 8.716 8.716 8.578 0.138 RESID 9 (K): N 127.640 127.640 126.176 1.464 RESID 9 (K): HA 3.493 3.493 3.993 -0.500 RESID 9 (K): H 8.947 8.947 8.756 0.191 RESID 10 (S): N 116.726 116.726 116.293 0.433 RESID 10 (S): HA 4.006 4.006 4.210 -0.204 RESID 10 (S): H 9.484 9.484 8.250 1.234 RESID 11 (K): N 116.973 116.973 118.372 -1.399 RESID 11 (K): HA 4.153 4.153 4.439 -0.286 RESID 11 (K): H 7.051 7.051 7.832 -0.781 RESID 12 (N): N 120.652 120.652 120.448 0.204 RESID 12 (N): HA 4.566 4.566 4.285 0.281 RESID 12 (N): H 7.590 7.590 8.504 -0.914 RESID 13 (E): N 115.322 115.322 123.987 -8.665 RESID 13 (E): HA 4.896 4.896 4.330 0.566 RESID 13 (E): H 7.290 7.290 8.554 -1.264 RESID 14 (C): N 123.345 123.345 125.826 -2.481 RESID 14 (C): HA 4.639 4.639 5.200 -0.561 RESID 14 (C): H 9.588 9.588 8.700 0.888 RESID 15 (K): N 110.722 110.722 127.699 -16.977 RESID 15 (K): HA 4.946 4.946 5.238 -0.292 RESID 15 (K): H 8.636 8.636 8.516 0.120 RESID 16 (Y): N 126.630 126.630 120.328 6.302 RESID 16 (Y): HA 4.899 4.899 4.869 0.030 RESID 16 (Y): H 8.998 8.998 8.084 0.914 RESID 17 (K): N 120.977 120.977 118.462 2.515 RESID 17 (K): HA 4.406 4.406 4.486 -0.080 RESID 17 (K): H 8.421 8.421 8.260 0.161 RESID 18 (N): N 122.224 122.224 119.373 2.851 RESID 18 (N): HA 4.102 4.102 4.325 -0.223 RESID 18 (N): H 7.735 7.735 7.947 -0.212 RESID 19 (D): N 117.436 117.436 121.847 -4.411 RESID 19 (D): HA 4.384 4.384 4.439 -0.055 RESID 19 (D): H 8.238 8.238 8.599 -0.361 RESID 20 (A): N 120.895 120.895 121.213 -0.318 RESID 20 (A): HA 4.409 4.409 4.468 -0.059 RESID 20 (A): H 7.419 7.419 8.085 -0.666 RESID 21 (G): N 127.668 127.668 106.875 20.793 RESID 21 (G): H 8.170 8.170 8.138 0.032 RESID 22 (K): N 120.354 120.354 121.648 -1.294 RESID 22 (K): HA 4.309 4.309 3.989 0.320 RESID 22 (K): H 7.682 7.682 7.915 -0.233 RESID 23 (D): N 126.398 126.398 125.384 1.014 RESID 23 (D): HA 4.256 4.256 4.656 -0.400 RESID 23 (D): H 8.610 8.610 8.137 0.473 RESID 24 (T): N 122.770 122.770 119.907 2.863 RESID 24 (T): HA 4.012 4.012 4.204 -0.192 RESID 24 (T): H 8.782 8.782 8.052 0.730 RESID 25 (F): N 122.423 122.423 127.536 -5.113 RESID 25 (F): HA 5.404 5.404 4.634 0.770 RESID 25 (F): H 8.328 8.328 8.140 0.188 RESID 26 (I): N 123.029 123.029 126.060 -3.031 RESID 26 (I): HA 4.614 4.614 4.611 0.003 RESID 26 (I): H 9.138 9.138 9.199 -0.061 RESID 27 (K): N 127.077 127.077 128.284 -1.207 RESID 27 (K): HA 4.163 4.163 4.255 -0.092 RESID 27 (K): H 8.335 8.335 8.432 -0.097 RESID 28 (C): N 120.248 120.248 119.114 1.134 RESID 28 (C): HA 4.659 4.659 4.797 -0.138 RESID 28 (C): H 8.618 8.618 8.777 -0.159 RESID 29 (P): HA 4.426 4.426 4.520 -0.094 RESID 30 (K): N 115.643 115.643 119.397 -3.754 RESID 30 (K): HA 3.949 3.949 3.836 0.113 RESID 30 (K): H 8.002 8.002 8.146 -0.144 RESID 31 (F): N 116.470 116.470 115.972 0.498 RESID 31 (F): HA 4.504 4.504 4.771 -0.268 RESID 31 (F): H 6.308 6.308 7.624 -1.316 RESID 32 (D): HA 4.144 4.144 4.584 -0.440 RESID 33 (N): N 113.110 113.110 115.557 -2.447 RESID 33 (N): HA 4.673 4.673 4.874 -0.201 RESID 33 (N): H 8.564 8.564 8.378 0.186 RESID 34 (K): N 120.347 120.347 118.976 1.371 RESID 34 (K): HA 4.984 4.984 4.467 0.517 RESID 34 (K): H 7.914 7.914 7.581 0.333 RESID 35 (K): N 117.863 117.863 118.284 -0.421 RESID 35 (K): HA 4.608 4.608 4.295 0.313 RESID 35 (K): H 7.005 7.005 7.760 -0.755 RESID 36 (C): N 118.915 118.915 118.151 0.764 RESID 36 (C): HA 4.857 4.857 4.610 0.247 RESID 36 (C): H 8.817 8.817 8.878 -0.061 RESID 37 (T): N 121.008 121.008 111.406 9.602 RESID 37 (T): HA 4.300 4.300 4.366 -0.066 RESID 37 (T): H 9.980 9.980 8.423 1.557 RESID 38 (K): N 122.326 122.326 121.015 1.311 RESID 38 (K): HA 4.137 4.137 4.482 -0.345 RESID 38 (K): H 7.287 7.287 7.632 -0.345 RESID 39 (D): N 125.238 125.238 121.748 3.490 RESID 39 (D): HA 4.578 4.578 4.553 0.025 RESID 39 (D): H 8.817 8.817 8.536 0.281 RESID 40 (N): N 114.713 114.713 121.763 -7.050 RESID 40 (N): HA 4.272 4.272 4.304 -0.032 RESID 40 (N): H 9.532 9.532 8.907 0.625 RESID 41 (N): N 120.080 120.080 115.960 4.120 RESID 41 (N): HA 4.717 4.717 4.690 0.027 RESID 41 (N): H 7.742 7.742 7.933 -0.191 RESID 42 (K): N 118.956 118.956 119.476 -0.520 RESID 42 (K): HA 4.346 4.346 4.529 -0.183 RESID 42 (K): H 8.397 8.397 8.306 0.091 RESID 43 (C): N 112.235 112.235 120.060 -7.825 RESID 43 (C): HA 5.335 5.335 5.361 -0.026 RESID 43 (C): H 7.397 7.397 8.553 -1.155 RESID 44 (T): N 112.586 112.586 115.591 -3.005 RESID 44 (T): HA 5.221 5.221 5.016 0.205 RESID 44 (T): H 8.674 8.674 8.289 0.385 RESID 45 (V): N 121.814 121.814 124.365 -2.551 RESID 45 (V): HA 4.430 4.430 4.083 0.347 RESID 45 (V): H 8.555 8.555 8.116 0.439 RESID 46 (D): N 126.626 126.626 126.728 -0.102 RESID 46 (D): HA 5.334 5.334 5.491 -0.157 RESID 46 (D): H 8.519 8.519 8.769 -0.250 RESID 47 (T): N 114.334 114.334 118.483 -4.149 RESID 47 (T): HA 4.187 4.187 4.122 0.065 RESID 47 (T): H 9.116 9.116 8.495 0.621 RESID 48 (Y): N 124.010 124.010 122.929 1.081 RESID 48 (Y): HA 4.374 4.374 4.277 0.097 RESID 48 (Y): H 8.803 8.803 8.199 0.604 RESID 49 (N): N 113.668 113.668 112.595 1.073 RESID 49 (N): HA 4.475 4.475 4.576 -0.101 RESID 49 (N): H 7.433 7.433 7.598 -0.165 RESID 50 (N): N 117.403 117.403 117.525 -0.122 RESID 50 (N): HA 4.199 4.199 4.338 -0.139 RESID 50 (N): H 7.863 7.863 7.924 -0.061 RESID 51 (A): N 121.102 121.102 123.084 -1.982 RESID 51 (A): HA 4.437 4.437 4.400 0.037 RESID 51 (A): H 7.853 7.853 7.674 0.179 RESID 52 (V): N 126.326 126.326 121.647 4.679 RESID 52 (V): HA 4.875 4.875 4.372 0.503 RESID 52 (V): H 8.297 8.297 8.114 0.183 RESID 53 (D): N 125.100 125.100 126.656 -1.556 RESID 53 (D): HA 4.795 4.795 5.192 -0.397 RESID 53 (D): H 8.519 8.519 8.329 0.190 RESID 54 (C): N 126.377 126.377 118.820 7.557 RESID 54 (C): HA 4.678 4.678 4.298 0.380 RESID 54 (C): H 8.609 8.609 8.094 0.515 N HA C CA CB H RESID 3 (Y): -3.835 0.135 ----- ----- ----- 0.051 RESID 4 (T): 1.554 0.459 ----- ----- ----- 0.385 RESID 5 (G): 2.671 ----- ----- ----- ----- 0.064 RESID 6 (K): 4.093 0.245 ----- ----- ----- 0.304 RESID 7 (C): 4.454 1.080 ----- ----- ----- 1.145 RESID 8 (T): -1.325 0.005 ----- ----- ----- 0.138 RESID 9 (K): 1.464 -0.500 ----- ----- ----- 0.191 RESID 10 (S): 0.433 -0.204 ----- ----- ----- 1.234 RESID 11 (K): -1.399 -0.286 ----- ----- ----- -0.781 RESID 12 (N): 0.204 0.281 ----- ----- ----- -0.914 RESID 13 (E): -8.665 0.566 ----- ----- ----- -1.264 RESID 14 (C): -2.481 -0.561 ----- ----- ----- 0.888 RESID 15 (K): -16.977 -0.292 ----- ----- ----- 0.120 RESID 16 (Y): 6.302 0.030 ----- ----- ----- 0.914 RESID 17 (K): 2.515 -0.080 ----- ----- ----- 0.161 RESID 18 (N): 2.851 -0.223 ----- ----- ----- -0.212 RESID 19 (D): -4.411 -0.055 ----- ----- ----- -0.361 RESID 20 (A): -0.318 -0.059 ----- ----- ----- -0.666 RESID 21 (G): 20.793 ----- ----- ----- ----- 0.032 RESID 22 (K): -1.294 0.320 ----- ----- ----- -0.233 RESID 23 (D): 1.014 -0.400 ----- ----- ----- 0.473 RESID 24 (T): 2.863 -0.192 ----- ----- ----- 0.730 RESID 25 (F): -5.113 0.770 ----- ----- ----- 0.188 RESID 26 (I): -3.031 0.003 ----- ----- ----- -0.061 RESID 27 (K): -1.207 -0.092 ----- ----- ----- -0.097 RESID 28 (C): 1.134 -0.138 ----- ----- ----- -0.159 RESID 29 (P): ----- -0.094 ----- ----- ----- ----- RESID 30 (K): -3.754 0.113 ----- ----- ----- -0.144 RESID 31 (F): 0.498 -0.268 ----- ----- ----- -1.316 RESID 32 (D): ----- -0.440 ----- ----- ----- ----- RESID 33 (N): -2.447 -0.201 ----- ----- ----- 0.186 RESID 34 (K): 1.371 0.517 ----- ----- ----- 0.333 RESID 35 (K): -0.421 0.313 ----- ----- ----- -0.755 RESID 36 (C): 0.764 0.247 ----- ----- ----- -0.061 RESID 37 (T): 9.602 -0.066 ----- ----- ----- 1.557 RESID 38 (K): 1.311 -0.345 ----- ----- ----- -0.345 RESID 39 (D): 3.490 0.025 ----- ----- ----- 0.281 RESID 40 (N): -7.050 -0.032 ----- ----- ----- 0.625 RESID 41 (N): 4.120 0.027 ----- ----- ----- -0.191 RESID 42 (K): -0.520 -0.183 ----- ----- ----- 0.091 RESID 43 (C): -7.825 -0.026 ----- ----- ----- -1.155 RESID 44 (T): -3.005 0.205 ----- ----- ----- 0.385 RESID 45 (V): -2.551 0.347 ----- ----- ----- 0.439 RESID 46 (D): -0.102 -0.157 ----- ----- ----- -0.250 RESID 47 (T): -4.149 0.065 ----- ----- ----- 0.621 RESID 48 (Y): 1.081 0.097 ----- ----- ----- 0.604 RESID 49 (N): 1.073 -0.101 ----- ----- ----- -0.165 RESID 50 (N): -0.122 -0.139 ----- ----- ----- -0.061 RESID 51 (A): -1.982 0.037 ----- ----- ----- 0.179 RESID 52 (V): 4.679 0.503 ----- ----- ----- 0.183 RESID 53 (D): -1.556 -0.397 ----- ----- ----- 0.190 RESID 54 (C): 7.557 0.380 ----- ----- ----- 0.515 DATA CS_STAT_INFO N RMS: 5.183 ppm Count: 51 Average Difference: -0.026 +/- 5.235 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 55 Average Difference: -0.018 +/- 0.341 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: 0.592 ppm Count: 51 Average Difference: -0.085 +/- 0.592 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 121.940 -2.022 RESID 2 (K): HA 5.230 5.230 4.389 0.841 RESID 2 (K): H 8.167 8.167 7.864 0.303 RESID 3 (Y): N 122.493 122.493 123.506 -1.013 RESID 3 (Y): HA 4.809 4.809 4.769 0.040 RESID 3 (Y): H 8.939 8.939 8.556 0.383 RESID 4 (T): N 117.297 117.297 116.807 0.490 RESID 4 (T): HA 5.042 5.042 4.669 0.373 RESID 4 (T): H 8.885 8.885 8.621 0.264 RESID 5 (G): N 115.452 115.452 112.547 2.905 RESID 5 (G): H 9.135 9.135 9.266 -0.131 RESID 6 (K): N 121.001 121.001 116.965 4.036 RESID 6 (K): HA 5.378 5.378 5.215 0.163 RESID 6 (K): H 8.422 8.422 8.121 0.301 RESID 7 (C): N 122.647 122.647 115.498 7.149 RESID 7 (C): HA 6.297 6.297 5.212 1.085 RESID 7 (C): H 9.767 9.767 8.633 1.134 RESID 8 (T): N 113.493 113.493 114.975 -1.482 RESID 8 (T): HA 4.704 4.704 4.861 -0.157 RESID 8 (T): H 8.716 8.716 8.178 0.538 RESID 9 (K): N 127.640 127.640 126.510 1.130 RESID 9 (K): HA 3.493 3.493 4.053 -0.560 RESID 9 (K): H 8.947 8.947 8.682 0.265 RESID 10 (S): N 116.726 116.726 115.349 1.377 RESID 10 (S): HA 4.006 4.006 4.230 -0.224 RESID 10 (S): H 9.484 9.484 8.065 1.419 RESID 11 (K): N 116.973 116.973 118.749 -1.776 RESID 11 (K): HA 4.153 4.153 4.460 -0.307 RESID 11 (K): H 7.051 7.051 8.199 -1.148 RESID 12 (N): N 120.652 120.652 118.250 2.402 RESID 12 (N): HA 4.566 4.566 4.511 0.055 RESID 12 (N): H 7.590 7.590 8.093 -0.503 RESID 13 (E): N 115.322 115.322 122.976 -7.654 RESID 13 (E): HA 4.896 4.896 4.384 0.512 RESID 13 (E): H 7.290 7.290 8.381 -1.091 RESID 14 (C): N 123.345 123.345 125.040 -1.695 RESID 14 (C): HA 4.639 4.639 4.724 -0.085 RESID 14 (C): H 9.588 9.588 8.785 0.803 RESID 15 (K): N 110.722 110.722 128.870 -18.148 RESID 15 (K): HA 4.946 4.946 5.482 -0.536 RESID 15 (K): H 8.636 8.636 8.709 -0.073 RESID 16 (Y): N 126.630 126.630 119.227 7.403 RESID 16 (Y): HA 4.899 4.899 4.853 0.046 RESID 16 (Y): H 8.998 8.998 8.783 0.215 RESID 17 (K): N 120.977 120.977 117.952 3.025 RESID 17 (K): HA 4.406 4.406 4.613 -0.207 RESID 17 (K): H 8.421 8.421 8.105 0.316 RESID 18 (N): N 122.224 122.224 118.553 3.671 RESID 18 (N): HA 4.102 4.102 4.451 -0.349 RESID 18 (N): H 7.735 7.735 7.926 -0.191 RESID 19 (D): N 117.436 117.436 121.484 -4.048 RESID 19 (D): HA 4.384 4.384 4.590 -0.206 RESID 19 (D): H 8.238 8.238 8.003 0.235 RESID 20 (A): N 120.895 120.895 120.163 0.732 RESID 20 (A): HA 4.409 4.409 4.089 0.320 RESID 20 (A): H 7.419 7.419 7.831 -0.412 RESID 21 (G): N 127.668 127.668 104.001 23.667 RESID 21 (G): H 8.170 8.170 8.001 0.169 RESID 22 (K): N 120.354 120.354 123.510 -3.156 RESID 22 (K): HA 4.309 4.309 4.033 0.276 RESID 22 (K): H 7.682 7.682 7.950 -0.268 RESID 23 (D): N 126.398 126.398 124.199 2.199 RESID 23 (D): HA 4.256 4.256 4.440 -0.184 RESID 23 (D): H 8.610 8.610 8.067 0.543 RESID 24 (T): N 122.770 122.770 118.623 4.147 RESID 24 (T): HA 4.012 4.012 4.179 -0.167 RESID 24 (T): H 8.782 8.782 7.938 0.844 RESID 25 (F): N 122.423 122.423 125.830 -3.407 RESID 25 (F): HA 5.404 5.404 4.657 0.747 RESID 25 (F): H 8.328 8.328 8.282 0.046 RESID 26 (I): N 123.029 123.029 125.728 -2.699 RESID 26 (I): HA 4.614 4.614 4.574 0.040 RESID 26 (I): H 9.138 9.138 8.908 0.230 RESID 27 (K): N 127.077 127.077 127.730 -0.653 RESID 27 (K): HA 4.163 4.163 4.326 -0.163 RESID 27 (K): H 8.335 8.335 8.383 -0.048 RESID 28 (C): N 120.248 120.248 120.520 -0.272 RESID 28 (C): HA 4.659 4.659 4.734 -0.075 RESID 28 (C): H 8.618 8.618 8.567 0.051 RESID 29 (P): HA 4.426 4.426 4.665 -0.239 RESID 30 (K): N 115.643 115.643 117.813 -2.170 RESID 30 (K): HA 3.949 3.949 3.825 0.124 RESID 30 (K): H 8.002 8.002 8.181 -0.179 RESID 31 (F): N 116.470 116.470 115.103 1.367 RESID 31 (F): HA 4.504 4.504 4.598 -0.094 RESID 31 (F): H 6.308 6.308 7.626 -1.318 RESID 32 (D): HA 4.144 4.144 4.296 -0.152 RESID 33 (N): N 113.110 113.110 115.304 -2.194 RESID 33 (N): HA 4.673 4.673 4.814 -0.141 RESID 33 (N): H 8.564 8.564 8.702 -0.138 RESID 34 (K): N 120.347 120.347 119.838 0.509 RESID 34 (K): HA 4.984 4.984 4.339 0.645 RESID 34 (K): H 7.914 7.914 8.235 -0.321 RESID 35 (K): N 117.863 117.863 117.716 0.147 RESID 35 (K): HA 4.608 4.608 4.215 0.393 RESID 35 (K): H 7.005 7.005 7.610 -0.605 RESID 36 (C): N 118.915 118.915 120.387 -1.472 RESID 36 (C): HA 4.857 4.857 4.415 0.442 RESID 36 (C): H 8.817 8.817 8.689 0.128 RESID 37 (T): N 121.008 121.008 115.446 5.562 RESID 37 (T): HA 4.300 4.300 4.486 -0.186 RESID 37 (T): H 9.980 9.980 8.710 1.270 RESID 38 (K): N 122.326 122.326 120.980 1.346 RESID 38 (K): HA 4.137 4.137 4.512 -0.375 RESID 38 (K): H 7.287 7.287 7.560 -0.273 RESID 39 (D): N 125.238 125.238 119.941 5.297 RESID 39 (D): HA 4.578 4.578 4.617 -0.039 RESID 39 (D): H 8.817 8.817 8.419 0.398 RESID 40 (N): N 114.713 114.713 119.884 -5.171 RESID 40 (N): HA 4.272 4.272 4.238 0.034 RESID 40 (N): H 9.532 9.532 8.987 0.545 RESID 41 (N): N 120.080 120.080 115.908 4.172 RESID 41 (N): HA 4.717 4.717 4.573 0.144 RESID 41 (N): H 7.742 7.742 7.743 -0.001 RESID 42 (K): N 118.956 118.956 121.808 -2.852 RESID 42 (K): HA 4.346 4.346 4.583 -0.237 RESID 42 (K): H 8.397 8.397 8.812 -0.415 RESID 43 (C): N 112.235 112.235 122.523 -10.288 RESID 43 (C): HA 5.335 5.335 5.372 -0.037 RESID 43 (C): H 7.397 7.397 8.847 -1.450 RESID 44 (T): N 112.586 112.586 116.581 -3.995 RESID 44 (T): HA 5.221 5.221 5.037 0.184 RESID 44 (T): H 8.674 8.674 8.325 0.349 RESID 45 (V): N 121.814 121.814 124.707 -2.893 RESID 45 (V): HA 4.430 4.430 3.979 0.451 RESID 45 (V): H 8.555 8.555 8.392 0.163 RESID 46 (D): N 126.626 126.626 126.560 0.066 RESID 46 (D): HA 5.334 5.334 4.998 0.336 RESID 46 (D): H 8.519 8.519 8.026 0.493 RESID 47 (T): N 114.334 114.334 115.757 -1.423 RESID 47 (T): HA 4.187 4.187 4.122 0.065 RESID 47 (T): H 9.116 9.116 8.608 0.508 RESID 48 (Y): N 124.010 124.010 123.005 1.005 RESID 48 (Y): HA 4.374 4.374 4.253 0.121 RESID 48 (Y): H 8.803 8.803 8.208 0.595 RESID 49 (N): N 113.668 113.668 113.194 0.474 RESID 49 (N): HA 4.475 4.475 4.716 -0.241 RESID 49 (N): H 7.433 7.433 7.742 -0.309 RESID 50 (N): N 117.403 117.403 118.263 -0.860 RESID 50 (N): HA 4.199 4.199 4.273 -0.074 RESID 50 (N): H 7.863 7.863 8.037 -0.174 RESID 51 (A): N 121.102 121.102 120.869 0.233 RESID 51 (A): HA 4.437 4.437 4.462 -0.025 RESID 51 (A): H 7.853 7.853 7.637 0.216 RESID 52 (V): N 126.326 126.326 122.098 4.228 RESID 52 (V): HA 4.875 4.875 4.129 0.746 RESID 52 (V): H 8.297 8.297 8.513 -0.216 RESID 53 (D): N 125.100 125.100 129.714 -4.614 RESID 53 (D): HA 4.795 4.795 4.888 -0.093 RESID 53 (D): H 8.519 8.519 8.389 0.130 RESID 54 (C): N 126.377 126.377 117.424 8.953 RESID 54 (C): HA 4.678 4.678 4.391 0.287 RESID 54 (C): H 8.609 8.609 7.833 0.776 N HA C CA CB H RESID 3 (Y): -1.013 0.040 ----- ----- ----- 0.383 RESID 4 (T): 0.490 0.373 ----- ----- ----- 0.264 RESID 5 (G): 2.905 ----- ----- ----- ----- -0.131 RESID 6 (K): 4.036 0.163 ----- ----- ----- 0.301 RESID 7 (C): 7.149 1.085 ----- ----- ----- 1.134 RESID 8 (T): -1.482 -0.157 ----- ----- ----- 0.538 RESID 9 (K): 1.130 -0.560 ----- ----- ----- 0.265 RESID 10 (S): 1.377 -0.224 ----- ----- ----- 1.419 RESID 11 (K): -1.776 -0.307 ----- ----- ----- -1.148 RESID 12 (N): 2.402 0.055 ----- ----- ----- -0.503 RESID 13 (E): -7.654 0.512 ----- ----- ----- -1.091 RESID 14 (C): -1.695 -0.085 ----- ----- ----- 0.803 RESID 15 (K): -18.148 -0.536 ----- ----- ----- -0.073 RESID 16 (Y): 7.403 0.046 ----- ----- ----- 0.215 RESID 17 (K): 3.025 -0.207 ----- ----- ----- 0.316 RESID 18 (N): 3.671 -0.349 ----- ----- ----- -0.191 RESID 19 (D): -4.048 -0.206 ----- ----- ----- 0.235 RESID 20 (A): 0.732 0.320 ----- ----- ----- -0.412 RESID 21 (G): 23.667 ----- ----- ----- ----- 0.169 RESID 22 (K): -3.156 0.276 ----- ----- ----- -0.268 RESID 23 (D): 2.199 -0.184 ----- ----- ----- 0.543 RESID 24 (T): 4.147 -0.167 ----- ----- ----- 0.844 RESID 25 (F): -3.407 0.747 ----- ----- ----- 0.046 RESID 26 (I): -2.699 0.040 ----- ----- ----- 0.230 RESID 27 (K): -0.653 -0.163 ----- ----- ----- -0.048 RESID 28 (C): -0.272 -0.075 ----- ----- ----- 0.051 RESID 29 (P): ----- -0.239 ----- ----- ----- ----- RESID 30 (K): -2.170 0.124 ----- ----- ----- -0.179 RESID 31 (F): 1.367 -0.094 ----- ----- ----- -1.318 RESID 32 (D): ----- -0.152 ----- ----- ----- ----- RESID 33 (N): -2.194 -0.141 ----- ----- ----- -0.138 RESID 34 (K): 0.509 0.645 ----- ----- ----- -0.321 RESID 35 (K): 0.147 0.393 ----- ----- ----- -0.605 RESID 36 (C): -1.472 0.442 ----- ----- ----- 0.128 RESID 37 (T): 5.562 -0.186 ----- ----- ----- 1.270 RESID 38 (K): 1.346 -0.375 ----- ----- ----- -0.273 RESID 39 (D): 5.297 -0.039 ----- ----- ----- 0.398 RESID 40 (N): -5.171 0.034 ----- ----- ----- 0.545 RESID 41 (N): 4.172 0.144 ----- ----- ----- -0.001 RESID 42 (K): -2.852 -0.237 ----- ----- ----- -0.415 RESID 43 (C): -10.288 -0.037 ----- ----- ----- -1.450 RESID 44 (T): -3.995 0.184 ----- ----- ----- 0.349 RESID 45 (V): -2.893 0.451 ----- ----- ----- 0.163 RESID 46 (D): 0.066 0.336 ----- ----- ----- 0.493 RESID 47 (T): -1.423 0.065 ----- ----- ----- 0.508 RESID 48 (Y): 1.005 0.121 ----- ----- ----- 0.595 RESID 49 (N): 0.474 -0.241 ----- ----- ----- -0.309 RESID 50 (N): -0.860 -0.074 ----- ----- ----- -0.174 RESID 51 (A): 0.233 -0.025 ----- ----- ----- 0.216 RESID 52 (V): 4.228 0.746 ----- ----- ----- -0.216 RESID 53 (D): -4.614 -0.093 ----- ----- ----- 0.130 RESID 54 (C): 8.953 0.287 ----- ----- ----- 0.776 DATA CS_STAT_INFO N RMS: 5.553 ppm Count: 51 Average Difference: -0.230 +/- 5.603 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 55 Average Difference: -0.054 +/- 0.349 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: 0.587 ppm Count: 51 Average Difference: -0.086 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 121.902 -1.984 RESID 2 (K): HA 5.230 5.230 4.309 0.921 RESID 2 (K): H 8.167 8.167 7.725 0.442 RESID 3 (Y): N 122.493 122.493 127.979 -5.486 RESID 3 (Y): HA 4.809 4.809 4.748 0.061 RESID 3 (Y): H 8.939 8.939 9.139 -0.200 RESID 4 (T): N 117.297 117.297 117.342 -0.045 RESID 4 (T): HA 5.042 5.042 4.604 0.438 RESID 4 (T): H 8.885 8.885 8.624 0.261 RESID 5 (G): N 115.452 115.452 113.028 2.424 RESID 5 (G): H 9.135 9.135 9.007 0.128 RESID 6 (K): N 121.001 121.001 117.151 3.850 RESID 6 (K): HA 5.378 5.378 5.181 0.197 RESID 6 (K): H 8.422 8.422 7.984 0.438 RESID 7 (C): N 122.647 122.647 117.050 5.597 RESID 7 (C): HA 6.297 6.297 5.349 0.948 RESID 7 (C): H 9.767 9.767 8.930 0.837 RESID 8 (T): N 113.493 113.493 114.034 -0.541 RESID 8 (T): HA 4.704 4.704 4.874 -0.170 RESID 8 (T): H 8.716 8.716 8.134 0.582 RESID 9 (K): N 127.640 127.640 125.395 2.245 RESID 9 (K): HA 3.493 3.493 4.097 -0.604 RESID 9 (K): H 8.947 8.947 8.782 0.165 RESID 10 (S): N 116.726 116.726 115.474 1.252 RESID 10 (S): HA 4.006 4.006 4.206 -0.200 RESID 10 (S): H 9.484 9.484 8.023 1.461 RESID 11 (K): N 116.973 116.973 119.171 -2.198 RESID 11 (K): HA 4.153 4.153 4.339 -0.186 RESID 11 (K): H 7.051 7.051 8.133 -1.082 RESID 12 (N): N 120.652 120.652 119.331 1.321 RESID 12 (N): HA 4.566 4.566 4.432 0.134 RESID 12 (N): H 7.590 7.590 8.243 -0.653 RESID 13 (E): N 115.322 115.322 122.507 -7.185 RESID 13 (E): HA 4.896 4.896 4.469 0.427 RESID 13 (E): H 7.290 7.290 8.316 -1.026 RESID 14 (C): N 123.345 123.345 126.600 -3.255 RESID 14 (C): HA 4.639 4.639 4.639 0.000 RESID 14 (C): H 9.588 9.588 8.956 0.632 RESID 15 (K): N 110.722 110.722 131.287 -20.565 RESID 15 (K): HA 4.946 4.946 5.110 -0.164 RESID 15 (K): H 8.636 8.636 9.029 -0.393 RESID 16 (Y): N 126.630 126.630 121.259 5.371 RESID 16 (Y): HA 4.899 4.899 4.900 -0.001 RESID 16 (Y): H 8.998 8.998 8.159 0.839 RESID 17 (K): N 120.977 120.977 117.910 3.067 RESID 17 (K): HA 4.406 4.406 4.607 -0.201 RESID 17 (K): H 8.421 8.421 8.310 0.111 RESID 18 (N): N 122.224 122.224 118.852 3.372 RESID 18 (N): HA 4.102 4.102 4.394 -0.292 RESID 18 (N): H 7.735 7.735 8.122 -0.387 RESID 19 (D): N 117.436 117.436 121.268 -3.832 RESID 19 (D): HA 4.384 4.384 4.625 -0.241 RESID 19 (D): H 8.238 8.238 8.107 0.131 RESID 20 (A): N 120.895 120.895 120.475 0.420 RESID 20 (A): HA 4.409 4.409 4.090 0.319 RESID 20 (A): H 7.419 7.419 7.889 -0.470 RESID 21 (G): N 127.668 127.668 104.675 22.993 RESID 21 (G): H 8.170 8.170 8.036 0.134 RESID 22 (K): N 120.354 120.354 123.686 -3.332 RESID 22 (K): HA 4.309 4.309 4.019 0.290 RESID 22 (K): H 7.682 7.682 7.987 -0.305 RESID 23 (D): N 126.398 126.398 124.386 2.012 RESID 23 (D): HA 4.256 4.256 4.340 -0.084 RESID 23 (D): H 8.610 8.610 8.083 0.527 RESID 24 (T): N 122.770 122.770 119.137 3.633 RESID 24 (T): HA 4.012 4.012 4.171 -0.159 RESID 24 (T): H 8.782 8.782 7.779 1.003 RESID 25 (F): N 122.423 122.423 126.440 -4.017 RESID 25 (F): HA 5.404 5.404 4.918 0.486 RESID 25 (F): H 8.328 8.328 8.431 -0.103 RESID 26 (I): N 123.029 123.029 125.207 -2.178 RESID 26 (I): HA 4.614 4.614 4.645 -0.031 RESID 26 (I): H 9.138 9.138 8.884 0.254 RESID 27 (K): N 127.077 127.077 128.831 -1.754 RESID 27 (K): HA 4.163 4.163 4.214 -0.051 RESID 27 (K): H 8.335 8.335 8.502 -0.167 RESID 28 (C): N 120.248 120.248 121.790 -1.542 RESID 28 (C): HA 4.659 4.659 4.880 -0.221 RESID 28 (C): H 8.618 8.618 8.567 0.051 RESID 29 (P): HA 4.426 4.426 4.358 0.068 RESID 30 (K): N 115.643 115.643 118.456 -2.813 RESID 30 (K): HA 3.949 3.949 3.860 0.089 RESID 30 (K): H 8.002 8.002 8.300 -0.298 RESID 31 (F): N 116.470 116.470 115.136 1.334 RESID 31 (F): HA 4.504 4.504 4.618 -0.114 RESID 31 (F): H 6.308 6.308 7.397 -1.089 RESID 32 (D): HA 4.144 4.144 4.706 -0.562 RESID 33 (N): N 113.110 113.110 118.098 -4.988 RESID 33 (N): HA 4.673 4.673 4.834 -0.161 RESID 33 (N): H 8.564 8.564 8.209 0.355 RESID 34 (K): N 120.347 120.347 117.209 3.138 RESID 34 (K): HA 4.984 4.984 4.434 0.550 RESID 34 (K): H 7.914 7.914 8.330 -0.416 RESID 35 (K): N 117.863 117.863 117.794 0.069 RESID 35 (K): HA 4.608 4.608 4.226 0.383 RESID 35 (K): H 7.005 7.005 7.555 -0.550 RESID 36 (C): N 118.915 118.915 120.383 -1.468 RESID 36 (C): HA 4.857 4.857 4.371 0.486 RESID 36 (C): H 8.817 8.817 8.716 0.101 RESID 37 (T): N 121.008 121.008 118.640 2.368 RESID 37 (T): HA 4.300 4.300 4.409 -0.109 RESID 37 (T): H 9.980 9.980 8.439 1.541 RESID 38 (K): N 122.326 122.326 120.660 1.666 RESID 38 (K): HA 4.137 4.137 4.400 -0.263 RESID 38 (K): H 7.287 7.287 7.558 -0.271 RESID 39 (D): N 125.238 125.238 122.022 3.216 RESID 39 (D): HA 4.578 4.578 4.581 -0.003 RESID 39 (D): H 8.817 8.817 8.528 0.289 RESID 40 (N): N 114.713 114.713 120.877 -6.164 RESID 40 (N): HA 4.272 4.272 4.280 -0.008 RESID 40 (N): H 9.532 9.532 9.041 0.491 RESID 41 (N): N 120.080 120.080 116.733 3.347 RESID 41 (N): HA 4.717 4.717 4.671 0.046 RESID 41 (N): H 7.742 7.742 7.979 -0.237 RESID 42 (K): N 118.956 118.956 119.295 -0.339 RESID 42 (K): HA 4.346 4.346 4.586 -0.240 RESID 42 (K): H 8.397 8.397 8.316 0.081 RESID 43 (C): N 112.235 112.235 119.518 -7.283 RESID 43 (C): HA 5.335 5.335 5.383 -0.048 RESID 43 (C): H 7.397 7.397 8.683 -1.286 RESID 44 (T): N 112.586 112.586 115.747 -3.161 RESID 44 (T): HA 5.221 5.221 5.119 0.102 RESID 44 (T): H 8.674 8.674 8.030 0.644 RESID 45 (V): N 121.814 121.814 125.286 -3.472 RESID 45 (V): HA 4.430 4.430 4.194 0.236 RESID 45 (V): H 8.555 8.555 8.619 -0.064 RESID 46 (D): N 126.626 126.626 126.661 -0.035 RESID 46 (D): HA 5.334 5.334 5.099 0.235 RESID 46 (D): H 8.519 8.519 8.284 0.235 RESID 47 (T): N 114.334 114.334 114.931 -0.597 RESID 47 (T): HA 4.187 4.187 4.132 0.055 RESID 47 (T): H 9.116 9.116 8.535 0.581 RESID 48 (Y): N 124.010 124.010 122.962 1.048 RESID 48 (Y): HA 4.374 4.374 4.271 0.103 RESID 48 (Y): H 8.803 8.803 8.334 0.469 RESID 49 (N): N 113.668 113.668 113.583 0.085 RESID 49 (N): HA 4.475 4.475 4.711 -0.236 RESID 49 (N): H 7.433 7.433 7.698 -0.265 RESID 50 (N): N 117.403 117.403 117.117 0.286 RESID 50 (N): HA 4.199 4.199 4.311 -0.112 RESID 50 (N): H 7.863 7.863 7.981 -0.118 RESID 51 (A): N 121.102 121.102 123.000 -1.898 RESID 51 (A): HA 4.437 4.437 4.357 0.080 RESID 51 (A): H 7.853 7.853 7.875 -0.022 RESID 52 (V): N 126.326 126.326 121.221 5.105 RESID 52 (V): HA 4.875 4.875 5.002 -0.127 RESID 52 (V): H 8.297 8.297 8.314 -0.017 RESID 53 (D): N 125.100 125.100 129.095 -3.995 RESID 53 (D): HA 4.795 4.795 4.960 -0.165 RESID 53 (D): H 8.519 8.519 8.445 0.074 RESID 54 (C): N 126.377 126.377 119.361 7.016 RESID 54 (C): HA 4.678 4.678 4.332 0.346 RESID 54 (C): H 8.609 8.609 8.287 0.322 N HA C CA CB H RESID 3 (Y): -5.486 0.061 ----- ----- ----- -0.200 RESID 4 (T): -0.045 0.438 ----- ----- ----- 0.261 RESID 5 (G): 2.424 ----- ----- ----- ----- 0.128 RESID 6 (K): 3.850 0.197 ----- ----- ----- 0.438 RESID 7 (C): 5.597 0.948 ----- ----- ----- 0.837 RESID 8 (T): -0.541 -0.170 ----- ----- ----- 0.582 RESID 9 (K): 2.245 -0.604 ----- ----- ----- 0.165 RESID 10 (S): 1.252 -0.200 ----- ----- ----- 1.461 RESID 11 (K): -2.198 -0.186 ----- ----- ----- -1.082 RESID 12 (N): 1.321 0.134 ----- ----- ----- -0.653 RESID 13 (E): -7.185 0.427 ----- ----- ----- -1.026 RESID 14 (C): -3.255 0.000 ----- ----- ----- 0.632 RESID 15 (K): -20.565 -0.164 ----- ----- ----- -0.393 RESID 16 (Y): 5.371 -0.001 ----- ----- ----- 0.839 RESID 17 (K): 3.067 -0.201 ----- ----- ----- 0.111 RESID 18 (N): 3.372 -0.292 ----- ----- ----- -0.387 RESID 19 (D): -3.832 -0.241 ----- ----- ----- 0.131 RESID 20 (A): 0.420 0.319 ----- ----- ----- -0.470 RESID 21 (G): 22.993 ----- ----- ----- ----- 0.134 RESID 22 (K): -3.332 0.290 ----- ----- ----- -0.305 RESID 23 (D): 2.012 -0.084 ----- ----- ----- 0.527 RESID 24 (T): 3.633 -0.159 ----- ----- ----- 1.003 RESID 25 (F): -4.017 0.486 ----- ----- ----- -0.103 RESID 26 (I): -2.178 -0.031 ----- ----- ----- 0.254 RESID 27 (K): -1.754 -0.051 ----- ----- ----- -0.167 RESID 28 (C): -1.542 -0.221 ----- ----- ----- 0.051 RESID 29 (P): ----- 0.068 ----- ----- ----- ----- RESID 30 (K): -2.813 0.089 ----- ----- ----- -0.298 RESID 31 (F): 1.334 -0.114 ----- ----- ----- -1.089 RESID 32 (D): ----- -0.562 ----- ----- ----- ----- RESID 33 (N): -4.988 -0.161 ----- ----- ----- 0.355 RESID 34 (K): 3.138 0.550 ----- ----- ----- -0.416 RESID 35 (K): 0.069 0.383 ----- ----- ----- -0.550 RESID 36 (C): -1.468 0.486 ----- ----- ----- 0.101 RESID 37 (T): 2.368 -0.109 ----- ----- ----- 1.541 RESID 38 (K): 1.666 -0.263 ----- ----- ----- -0.271 RESID 39 (D): 3.216 -0.003 ----- ----- ----- 0.289 RESID 40 (N): -6.164 -0.008 ----- ----- ----- 0.491 RESID 41 (N): 3.347 0.046 ----- ----- ----- -0.237 RESID 42 (K): -0.339 -0.240 ----- ----- ----- 0.081 RESID 43 (C): -7.283 -0.048 ----- ----- ----- -1.286 RESID 44 (T): -3.161 0.102 ----- ----- ----- 0.644 RESID 45 (V): -3.472 0.236 ----- ----- ----- -0.064 RESID 46 (D): -0.035 0.235 ----- ----- ----- 0.235 RESID 47 (T): -0.597 0.055 ----- ----- ----- 0.581 RESID 48 (Y): 1.048 0.103 ----- ----- ----- 0.469 RESID 49 (N): 0.085 -0.236 ----- ----- ----- -0.265 RESID 50 (N): 0.286 -0.112 ----- ----- ----- -0.118 RESID 51 (A): -1.898 0.080 ----- ----- ----- -0.022 RESID 52 (V): 5.105 -0.127 ----- ----- ----- -0.017 RESID 53 (D): -3.995 -0.165 ----- ----- ----- 0.074 RESID 54 (C): 7.016 0.346 ----- ----- ----- 0.322 DATA CS_STAT_INFO N RMS: 5.457 ppm Count: 51 Average Difference: 0.155 +/- 5.509 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 55 Average Difference: -0.036 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 51 Average Difference: -0.074 +/- 0.580 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.683 -0.765 RESID 2 (K): HA 5.230 5.230 4.389 0.841 RESID 2 (K): H 8.167 8.167 8.034 0.133 RESID 3 (Y): N 122.493 122.493 118.805 3.688 RESID 3 (Y): HA 4.809 4.809 4.728 0.081 RESID 3 (Y): H 8.939 8.939 8.308 0.631 RESID 4 (T): N 117.297 117.297 116.171 1.126 RESID 4 (T): HA 5.042 5.042 4.700 0.342 RESID 4 (T): H 8.885 8.885 8.504 0.381 RESID 5 (G): N 115.452 115.452 112.806 2.646 RESID 5 (G): H 9.135 9.135 9.188 -0.053 RESID 6 (K): N 121.001 121.001 117.102 3.899 RESID 6 (K): HA 5.378 5.378 5.075 0.303 RESID 6 (K): H 8.422 8.422 8.186 0.236 RESID 7 (C): N 122.647 122.647 118.958 3.689 RESID 7 (C): HA 6.297 6.297 5.060 1.237 RESID 7 (C): H 9.767 9.767 8.490 1.277 RESID 8 (T): N 113.493 113.493 116.285 -2.792 RESID 8 (T): HA 4.704 4.704 4.706 -0.002 RESID 8 (T): H 8.716 8.716 8.056 0.660 RESID 9 (K): N 127.640 127.640 125.574 2.066 RESID 9 (K): HA 3.493 3.493 3.986 -0.493 RESID 9 (K): H 8.947 8.947 8.066 0.881 RESID 10 (S): N 116.726 116.726 115.622 1.104 RESID 10 (S): HA 4.006 4.006 4.216 -0.210 RESID 10 (S): H 9.484 9.484 8.252 1.232 RESID 11 (K): N 116.973 116.973 117.890 -0.917 RESID 11 (K): HA 4.153 4.153 4.399 -0.246 RESID 11 (K): H 7.051 7.051 7.759 -0.708 RESID 12 (N): N 120.652 120.652 119.339 1.313 RESID 12 (N): HA 4.566 4.566 4.354 0.212 RESID 12 (N): H 7.590 7.590 8.476 -0.886 RESID 13 (E): N 115.322 115.322 123.397 -8.075 RESID 13 (E): HA 4.896 4.896 4.372 0.524 RESID 13 (E): H 7.290 7.290 8.352 -1.062 RESID 14 (C): N 123.345 123.345 127.102 -3.757 RESID 14 (C): HA 4.639 4.639 4.896 -0.257 RESID 14 (C): H 9.588 9.588 8.759 0.829 RESID 15 (K): N 110.722 110.722 130.280 -19.558 RESID 15 (K): HA 4.946 4.946 5.361 -0.415 RESID 15 (K): H 8.636 8.636 8.330 0.306 RESID 16 (Y): N 126.630 126.630 119.835 6.795 RESID 16 (Y): HA 4.899 4.899 4.807 0.092 RESID 16 (Y): H 8.998 8.998 8.426 0.572 RESID 17 (K): N 120.977 120.977 119.437 1.540 RESID 17 (K): HA 4.406 4.406 4.635 -0.229 RESID 17 (K): H 8.421 8.421 8.172 0.249 RESID 18 (N): N 122.224 122.224 120.083 2.141 RESID 18 (N): HA 4.102 4.102 4.378 -0.276 RESID 18 (N): H 7.735 7.735 8.194 -0.459 RESID 19 (D): N 117.436 117.436 122.610 -5.174 RESID 19 (D): HA 4.384 4.384 4.505 -0.121 RESID 19 (D): H 8.238 8.238 8.708 -0.470 RESID 20 (A): N 120.895 120.895 120.699 0.196 RESID 20 (A): HA 4.409 4.409 4.515 -0.106 RESID 20 (A): H 7.419 7.419 8.147 -0.728 RESID 21 (G): N 127.668 127.668 107.512 20.156 RESID 21 (G): H 8.170 8.170 8.214 -0.044 RESID 22 (K): N 120.354 120.354 121.622 -1.268 RESID 22 (K): HA 4.309 4.309 4.006 0.303 RESID 22 (K): H 7.682 7.682 7.783 -0.101 RESID 23 (D): N 126.398 126.398 125.458 0.940 RESID 23 (D): HA 4.256 4.256 4.587 -0.331 RESID 23 (D): H 8.610 8.610 8.208 0.402 RESID 24 (T): N 122.770 122.770 119.645 3.125 RESID 24 (T): HA 4.012 4.012 4.152 -0.140 RESID 24 (T): H 8.782 8.782 8.145 0.637 RESID 25 (F): N 122.423 122.423 125.228 -2.805 RESID 25 (F): HA 5.404 5.404 5.104 0.300 RESID 25 (F): H 8.328 8.328 8.192 0.136 RESID 26 (I): N 123.029 123.029 124.608 -1.579 RESID 26 (I): HA 4.614 4.614 4.609 0.005 RESID 26 (I): H 9.138 9.138 9.314 -0.176 RESID 27 (K): N 127.077 127.077 128.663 -1.586 RESID 27 (K): HA 4.163 4.163 4.216 -0.053 RESID 27 (K): H 8.335 8.335 8.398 -0.063 RESID 28 (C): N 120.248 120.248 119.823 0.425 RESID 28 (C): HA 4.659 4.659 4.769 -0.110 RESID 28 (C): H 8.618 8.618 8.482 0.136 RESID 29 (P): HA 4.426 4.426 4.294 0.132 RESID 30 (K): N 115.643 115.643 119.470 -3.827 RESID 30 (K): HA 3.949 3.949 3.864 0.085 RESID 30 (K): H 8.002 8.002 8.352 -0.350 RESID 31 (F): N 116.470 116.470 117.700 -1.230 RESID 31 (F): HA 4.504 4.504 4.654 -0.150 RESID 31 (F): H 6.308 6.308 7.671 -1.363 RESID 32 (D): HA 4.144 4.144 4.461 -0.317 RESID 33 (N): N 113.110 113.110 115.354 -2.244 RESID 33 (N): HA 4.673 4.673 4.776 -0.103 RESID 33 (N): H 8.564 8.564 8.508 0.056 RESID 34 (K): N 120.347 120.347 118.306 2.041 RESID 34 (K): HA 4.984 4.984 4.532 0.452 RESID 34 (K): H 7.914 7.914 8.166 -0.252 RESID 35 (K): N 117.863 117.863 119.298 -1.435 RESID 35 (K): HA 4.608 4.608 4.379 0.229 RESID 35 (K): H 7.005 7.005 7.550 -0.545 RESID 36 (C): N 118.915 118.915 119.070 -0.155 RESID 36 (C): HA 4.857 4.857 4.389 0.468 RESID 36 (C): H 8.817 8.817 8.808 0.009 RESID 37 (T): N 121.008 121.008 113.334 7.674 RESID 37 (T): HA 4.300 4.300 4.367 -0.067 RESID 37 (T): H 9.980 9.980 8.361 1.619 RESID 38 (K): N 122.326 122.326 120.863 1.463 RESID 38 (K): HA 4.137 4.137 4.548 -0.411 RESID 38 (K): H 7.287 7.287 7.514 -0.227 RESID 39 (D): N 125.238 125.238 119.130 6.108 RESID 39 (D): HA 4.578 4.578 4.892 -0.314 RESID 39 (D): H 8.817 8.817 8.395 0.422 RESID 40 (N): N 114.713 114.713 122.282 -7.569 RESID 40 (N): HA 4.272 4.272 4.234 0.038 RESID 40 (N): H 9.532 9.532 9.007 0.525 RESID 41 (N): N 120.080 120.080 116.040 4.040 RESID 41 (N): HA 4.717 4.717 4.569 0.148 RESID 41 (N): H 7.742 7.742 7.619 0.123 RESID 42 (K): N 118.956 118.956 120.021 -1.065 RESID 42 (K): HA 4.346 4.346 4.561 -0.215 RESID 42 (K): H 8.397 8.397 8.019 0.378 RESID 43 (C): N 112.235 112.235 119.304 -7.069 RESID 43 (C): HA 5.335 5.335 5.391 -0.056 RESID 43 (C): H 7.397 7.397 8.568 -1.171 RESID 44 (T): N 112.586 112.586 115.263 -2.677 RESID 44 (T): HA 5.221 5.221 4.855 0.366 RESID 44 (T): H 8.674 8.674 8.244 0.430 RESID 45 (V): N 121.814 121.814 122.473 -0.659 RESID 45 (V): HA 4.430 4.430 4.170 0.260 RESID 45 (V): H 8.555 8.555 8.375 0.180 RESID 46 (D): N 126.626 126.626 125.498 1.128 RESID 46 (D): HA 5.334 5.334 5.008 0.326 RESID 46 (D): H 8.519 8.519 8.261 0.258 RESID 47 (T): N 114.334 114.334 120.052 -5.718 RESID 47 (T): HA 4.187 4.187 4.595 -0.408 RESID 47 (T): H 9.116 9.116 8.821 0.295 RESID 48 (Y): N 124.010 124.010 122.491 1.519 RESID 48 (Y): HA 4.374 4.374 4.736 -0.362 RESID 48 (Y): H 8.803 8.803 7.920 0.883 RESID 49 (N): N 113.668 113.668 116.077 -2.409 RESID 49 (N): HA 4.475 4.475 4.615 -0.140 RESID 49 (N): H 7.433 7.433 7.917 -0.484 RESID 50 (N): N 117.403 117.403 117.793 -0.390 RESID 50 (N): HA 4.199 4.199 4.310 -0.111 RESID 50 (N): H 7.863 7.863 8.057 -0.194 RESID 51 (A): N 121.102 121.102 123.801 -2.699 RESID 51 (A): HA 4.437 4.437 4.585 -0.148 RESID 51 (A): H 7.853 7.853 7.714 0.139 RESID 52 (V): N 126.326 126.326 122.865 3.461 RESID 52 (V): HA 4.875 4.875 4.679 0.196 RESID 52 (V): H 8.297 8.297 8.358 -0.061 RESID 53 (D): N 125.100 125.100 126.070 -0.970 RESID 53 (D): HA 4.795 4.795 5.130 -0.335 RESID 53 (D): H 8.519 8.519 8.423 0.096 RESID 54 (C): N 126.377 126.377 119.925 6.452 RESID 54 (C): HA 4.678 4.678 4.311 0.367 RESID 54 (C): H 8.609 8.609 8.277 0.332 N HA C CA CB H RESID 3 (Y): 3.688 0.081 ----- ----- ----- 0.631 RESID 4 (T): 1.126 0.342 ----- ----- ----- 0.381 RESID 5 (G): 2.646 ----- ----- ----- ----- -0.053 RESID 6 (K): 3.899 0.303 ----- ----- ----- 0.236 RESID 7 (C): 3.689 1.237 ----- ----- ----- 1.277 RESID 8 (T): -2.792 -0.002 ----- ----- ----- 0.660 RESID 9 (K): 2.066 -0.493 ----- ----- ----- 0.881 RESID 10 (S): 1.104 -0.210 ----- ----- ----- 1.232 RESID 11 (K): -0.917 -0.246 ----- ----- ----- -0.708 RESID 12 (N): 1.313 0.212 ----- ----- ----- -0.886 RESID 13 (E): -8.075 0.524 ----- ----- ----- -1.062 RESID 14 (C): -3.757 -0.257 ----- ----- ----- 0.829 RESID 15 (K): -19.558 -0.415 ----- ----- ----- 0.306 RESID 16 (Y): 6.795 0.092 ----- ----- ----- 0.572 RESID 17 (K): 1.540 -0.229 ----- ----- ----- 0.249 RESID 18 (N): 2.141 -0.276 ----- ----- ----- -0.459 RESID 19 (D): -5.174 -0.121 ----- ----- ----- -0.470 RESID 20 (A): 0.196 -0.106 ----- ----- ----- -0.728 RESID 21 (G): 20.156 ----- ----- ----- ----- -0.044 RESID 22 (K): -1.268 0.303 ----- ----- ----- -0.101 RESID 23 (D): 0.940 -0.331 ----- ----- ----- 0.402 RESID 24 (T): 3.125 -0.140 ----- ----- ----- 0.637 RESID 25 (F): -2.805 0.300 ----- ----- ----- 0.136 RESID 26 (I): -1.579 0.005 ----- ----- ----- -0.176 RESID 27 (K): -1.586 -0.053 ----- ----- ----- -0.063 RESID 28 (C): 0.425 -0.110 ----- ----- ----- 0.136 RESID 29 (P): ----- 0.132 ----- ----- ----- ----- RESID 30 (K): -3.827 0.085 ----- ----- ----- -0.350 RESID 31 (F): -1.230 -0.150 ----- ----- ----- -1.363 RESID 32 (D): ----- -0.317 ----- ----- ----- ----- RESID 33 (N): -2.244 -0.103 ----- ----- ----- 0.056 RESID 34 (K): 2.041 0.452 ----- ----- ----- -0.252 RESID 35 (K): -1.435 0.229 ----- ----- ----- -0.545 RESID 36 (C): -0.155 0.468 ----- ----- ----- 0.009 RESID 37 (T): 7.674 -0.067 ----- ----- ----- 1.619 RESID 38 (K): 1.463 -0.411 ----- ----- ----- -0.227 RESID 39 (D): 6.108 -0.314 ----- ----- ----- 0.422 RESID 40 (N): -7.569 0.038 ----- ----- ----- 0.525 RESID 41 (N): 4.040 0.148 ----- ----- ----- 0.123 RESID 42 (K): -1.065 -0.215 ----- ----- ----- 0.378 RESID 43 (C): -7.069 -0.056 ----- ----- ----- -1.171 RESID 44 (T): -2.677 0.366 ----- ----- ----- 0.430 RESID 45 (V): -0.659 0.260 ----- ----- ----- 0.180 RESID 46 (D): 1.128 0.326 ----- ----- ----- 0.258 RESID 47 (T): -5.718 -0.408 ----- ----- ----- 0.295 RESID 48 (Y): 1.519 -0.362 ----- ----- ----- 0.883 RESID 49 (N): -2.409 -0.140 ----- ----- ----- -0.484 RESID 50 (N): -0.390 -0.111 ----- ----- ----- -0.194 RESID 51 (A): -2.699 -0.148 ----- ----- ----- 0.139 RESID 52 (V): 3.461 0.196 ----- ----- ----- -0.061 RESID 53 (D): -0.970 -0.335 ----- ----- ----- 0.096 RESID 54 (C): 6.452 0.367 ----- ----- ----- 0.332 DATA CS_STAT_INFO N RMS: 5.244 ppm Count: 51 Average Difference: -0.007 +/- 5.296 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 55 Average Difference: -0.014 +/- 0.336 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: 0.606 ppm Count: 51 Average Difference: -0.099 +/- 0.604 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 122.160 -2.242 RESID 2 (K): HA 5.230 5.230 3.735 1.495 RESID 2 (K): H 8.167 8.167 7.883 0.284 RESID 3 (Y): N 122.493 122.493 122.184 0.309 RESID 3 (Y): HA 4.809 4.809 4.802 0.007 RESID 3 (Y): H 8.939 8.939 8.400 0.539 RESID 4 (T): N 117.297 117.297 120.491 -3.194 RESID 4 (T): HA 5.042 5.042 4.584 0.458 RESID 4 (T): H 8.885 8.885 8.917 -0.032 RESID 5 (G): N 115.452 115.452 113.095 2.357 RESID 5 (G): H 9.135 9.135 9.010 0.125 RESID 6 (K): N 121.001 121.001 116.937 4.064 RESID 6 (K): HA 5.378 5.378 5.168 0.210 RESID 6 (K): H 8.422 8.422 8.109 0.313 RESID 7 (C): N 122.647 122.647 117.095 5.552 RESID 7 (C): HA 6.297 6.297 5.207 1.090 RESID 7 (C): H 9.767 9.767 8.924 0.843 RESID 8 (T): N 113.493 113.493 114.539 -1.046 RESID 8 (T): HA 4.704 4.704 4.860 -0.156 RESID 8 (T): H 8.716 8.716 8.107 0.609 RESID 9 (K): N 127.640 127.640 126.399 1.241 RESID 9 (K): HA 3.493 3.493 4.053 -0.560 RESID 9 (K): H 8.947 8.947 8.637 0.310 RESID 10 (S): N 116.726 116.726 114.388 2.338 RESID 10 (S): HA 4.006 4.006 4.221 -0.215 RESID 10 (S): H 9.484 9.484 8.075 1.409 RESID 11 (K): N 116.973 116.973 117.107 -0.134 RESID 11 (K): HA 4.153 4.153 4.414 -0.261 RESID 11 (K): H 7.051 7.051 7.910 -0.859 RESID 12 (N): N 120.652 120.652 119.241 1.411 RESID 12 (N): HA 4.566 4.566 4.450 0.116 RESID 12 (N): H 7.590 7.590 8.363 -0.773 RESID 13 (E): N 115.322 115.322 123.984 -8.662 RESID 13 (E): HA 4.896 4.896 4.460 0.436 RESID 13 (E): H 7.290 7.290 8.398 -1.108 RESID 14 (C): N 123.345 123.345 125.622 -2.277 RESID 14 (C): HA 4.639 4.639 4.530 0.109 RESID 14 (C): H 9.588 9.588 8.798 0.790 RESID 15 (K): N 110.722 110.722 130.916 -20.194 RESID 15 (K): HA 4.946 4.946 5.154 -0.208 RESID 15 (K): H 8.636 8.636 8.965 -0.329 RESID 16 (Y): N 126.630 126.630 121.475 5.155 RESID 16 (Y): HA 4.899 4.899 4.783 0.116 RESID 16 (Y): H 8.998 8.998 8.537 0.461 RESID 17 (K): N 120.977 120.977 119.555 1.422 RESID 17 (K): HA 4.406 4.406 4.716 -0.310 RESID 17 (K): H 8.421 8.421 8.098 0.323 RESID 18 (N): N 122.224 122.224 119.656 2.568 RESID 18 (N): HA 4.102 4.102 4.485 -0.383 RESID 18 (N): H 7.735 7.735 8.300 -0.565 RESID 19 (D): N 117.436 117.436 119.365 -1.929 RESID 19 (D): HA 4.384 4.384 4.530 -0.146 RESID 19 (D): H 8.238 8.238 8.126 0.112 RESID 20 (A): N 120.895 120.895 117.978 2.917 RESID 20 (A): HA 4.409 4.409 4.371 0.038 RESID 20 (A): H 7.419 7.419 7.747 -0.328 RESID 21 (G): N 127.668 127.668 107.104 20.564 RESID 21 (G): H 8.170 8.170 8.063 0.107 RESID 22 (K): N 120.354 120.354 122.712 -2.358 RESID 22 (K): HA 4.309 4.309 4.130 0.179 RESID 22 (K): H 7.682 7.682 7.846 -0.164 RESID 23 (D): N 126.398 126.398 127.705 -1.307 RESID 23 (D): HA 4.256 4.256 4.607 -0.351 RESID 23 (D): H 8.610 8.610 8.378 0.232 RESID 24 (T): N 122.770 122.770 119.138 3.632 RESID 24 (T): HA 4.012 4.012 4.217 -0.205 RESID 24 (T): H 8.782 8.782 8.341 0.441 RESID 25 (F): N 122.423 122.423 124.210 -1.787 RESID 25 (F): HA 5.404 5.404 5.251 0.153 RESID 25 (F): H 8.328 8.328 8.250 0.078 RESID 26 (I): N 123.029 123.029 123.412 -0.383 RESID 26 (I): HA 4.614 4.614 4.608 0.006 RESID 26 (I): H 9.138 9.138 9.181 -0.043 RESID 27 (K): N 127.077 127.077 127.397 -0.320 RESID 27 (K): HA 4.163 4.163 4.192 -0.029 RESID 27 (K): H 8.335 8.335 8.417 -0.082 RESID 28 (C): N 120.248 120.248 122.148 -1.900 RESID 28 (C): HA 4.659 4.659 4.831 -0.172 RESID 28 (C): H 8.618 8.618 8.692 -0.074 RESID 29 (P): HA 4.426 4.426 4.345 0.081 RESID 30 (K): N 115.643 115.643 118.456 -2.813 RESID 30 (K): HA 3.949 3.949 3.821 0.128 RESID 30 (K): H 8.002 8.002 8.184 -0.182 RESID 31 (F): N 116.470 116.470 115.186 1.284 RESID 31 (F): HA 4.504 4.504 4.634 -0.130 RESID 31 (F): H 6.308 6.308 7.507 -1.199 RESID 32 (D): HA 4.144 4.144 4.702 -0.558 RESID 33 (N): N 113.110 113.110 117.581 -4.471 RESID 33 (N): HA 4.673 4.673 4.799 -0.126 RESID 33 (N): H 8.564 8.564 8.257 0.307 RESID 34 (K): N 120.347 120.347 118.249 2.098 RESID 34 (K): HA 4.984 4.984 4.474 0.510 RESID 34 (K): H 7.914 7.914 8.166 -0.252 RESID 35 (K): N 117.863 117.863 118.345 -0.482 RESID 35 (K): HA 4.608 4.608 4.250 0.358 RESID 35 (K): H 7.005 7.005 7.737 -0.732 RESID 36 (C): N 118.915 118.915 120.688 -1.773 RESID 36 (C): HA 4.857 4.857 4.320 0.537 RESID 36 (C): H 8.817 8.817 8.633 0.184 RESID 37 (T): N 121.008 121.008 117.700 3.308 RESID 37 (T): HA 4.300 4.300 4.339 -0.039 RESID 37 (T): H 9.980 9.980 8.199 1.781 RESID 38 (K): N 122.326 122.326 120.218 2.108 RESID 38 (K): HA 4.137 4.137 4.410 -0.273 RESID 38 (K): H 7.287 7.287 7.497 -0.210 RESID 39 (D): N 125.238 125.238 120.074 5.164 RESID 39 (D): HA 4.578 4.578 4.553 0.025 RESID 39 (D): H 8.817 8.817 8.411 0.406 RESID 40 (N): N 114.713 114.713 120.088 -5.375 RESID 40 (N): HA 4.272 4.272 4.251 0.021 RESID 40 (N): H 9.532 9.532 8.914 0.618 RESID 41 (N): N 120.080 120.080 115.518 4.562 RESID 41 (N): HA 4.717 4.717 4.646 0.071 RESID 41 (N): H 7.742 7.742 7.853 -0.111 RESID 42 (K): N 118.956 118.956 120.519 -1.563 RESID 42 (K): HA 4.346 4.346 4.566 -0.220 RESID 42 (K): H 8.397 8.397 8.263 0.134 RESID 43 (C): N 112.235 112.235 121.499 -9.264 RESID 43 (C): HA 5.335 5.335 5.522 -0.187 RESID 43 (C): H 7.397 7.397 8.770 -1.373 RESID 44 (T): N 112.586 112.586 117.146 -4.560 RESID 44 (T): HA 5.221 5.221 5.293 -0.072 RESID 44 (T): H 8.674 8.674 8.111 0.563 RESID 45 (V): N 121.814 121.814 125.688 -3.874 RESID 45 (V): HA 4.430 4.430 4.120 0.310 RESID 45 (V): H 8.555 8.555 9.142 -0.587 RESID 46 (D): N 126.626 126.626 126.801 -0.175 RESID 46 (D): HA 5.334 5.334 4.953 0.381 RESID 46 (D): H 8.519 8.519 8.493 0.026 RESID 47 (T): N 114.334 114.334 119.464 -5.130 RESID 47 (T): HA 4.187 4.187 4.556 -0.369 RESID 47 (T): H 9.116 9.116 8.805 0.311 RESID 48 (Y): N 124.010 124.010 121.298 2.712 RESID 48 (Y): HA 4.374 4.374 4.686 -0.312 RESID 48 (Y): H 8.803 8.803 7.776 1.027 RESID 49 (N): N 113.668 113.668 114.697 -1.029 RESID 49 (N): HA 4.475 4.475 4.598 -0.123 RESID 49 (N): H 7.433 7.433 7.971 -0.538 RESID 50 (N): N 117.403 117.403 117.881 -0.478 RESID 50 (N): HA 4.199 4.199 4.344 -0.145 RESID 50 (N): H 7.863 7.863 8.030 -0.167 RESID 51 (A): N 121.102 121.102 123.198 -2.096 RESID 51 (A): HA 4.437 4.437 4.313 0.124 RESID 51 (A): H 7.853 7.853 8.046 -0.193 RESID 52 (V): N 126.326 126.326 121.120 5.206 RESID 52 (V): HA 4.875 4.875 4.904 -0.029 RESID 52 (V): H 8.297 8.297 8.291 0.006 RESID 53 (D): N 125.100 125.100 128.649 -3.549 RESID 53 (D): HA 4.795 4.795 4.942 -0.147 RESID 53 (D): H 8.519 8.519 8.344 0.175 RESID 54 (C): N 126.377 126.377 120.739 5.638 RESID 54 (C): HA 4.678 4.678 4.245 0.433 RESID 54 (C): H 8.609 8.609 8.364 0.245 N HA C CA CB H RESID 3 (Y): 0.309 0.007 ----- ----- ----- 0.539 RESID 4 (T): -3.194 0.458 ----- ----- ----- -0.032 RESID 5 (G): 2.357 ----- ----- ----- ----- 0.125 RESID 6 (K): 4.064 0.210 ----- ----- ----- 0.313 RESID 7 (C): 5.552 1.090 ----- ----- ----- 0.843 RESID 8 (T): -1.046 -0.156 ----- ----- ----- 0.609 RESID 9 (K): 1.241 -0.560 ----- ----- ----- 0.310 RESID 10 (S): 2.338 -0.215 ----- ----- ----- 1.409 RESID 11 (K): -0.134 -0.261 ----- ----- ----- -0.859 RESID 12 (N): 1.411 0.116 ----- ----- ----- -0.773 RESID 13 (E): -8.662 0.436 ----- ----- ----- -1.108 RESID 14 (C): -2.277 0.109 ----- ----- ----- 0.790 RESID 15 (K): -20.194 -0.208 ----- ----- ----- -0.329 RESID 16 (Y): 5.155 0.116 ----- ----- ----- 0.461 RESID 17 (K): 1.422 -0.310 ----- ----- ----- 0.323 RESID 18 (N): 2.568 -0.383 ----- ----- ----- -0.565 RESID 19 (D): -1.929 -0.146 ----- ----- ----- 0.112 RESID 20 (A): 2.917 0.038 ----- ----- ----- -0.328 RESID 21 (G): 20.564 ----- ----- ----- ----- 0.107 RESID 22 (K): -2.358 0.179 ----- ----- ----- -0.164 RESID 23 (D): -1.307 -0.351 ----- ----- ----- 0.232 RESID 24 (T): 3.632 -0.205 ----- ----- ----- 0.441 RESID 25 (F): -1.787 0.153 ----- ----- ----- 0.078 RESID 26 (I): -0.383 0.006 ----- ----- ----- -0.043 RESID 27 (K): -0.320 -0.029 ----- ----- ----- -0.082 RESID 28 (C): -1.900 -0.172 ----- ----- ----- -0.074 RESID 29 (P): ----- 0.081 ----- ----- ----- ----- RESID 30 (K): -2.813 0.128 ----- ----- ----- -0.182 RESID 31 (F): 1.284 -0.130 ----- ----- ----- -1.199 RESID 32 (D): ----- -0.558 ----- ----- ----- ----- RESID 33 (N): -4.471 -0.126 ----- ----- ----- 0.307 RESID 34 (K): 2.098 0.510 ----- ----- ----- -0.252 RESID 35 (K): -0.482 0.358 ----- ----- ----- -0.732 RESID 36 (C): -1.773 0.537 ----- ----- ----- 0.184 RESID 37 (T): 3.308 -0.039 ----- ----- ----- 1.781 RESID 38 (K): 2.108 -0.273 ----- ----- ----- -0.210 RESID 39 (D): 5.164 0.025 ----- ----- ----- 0.406 RESID 40 (N): -5.375 0.021 ----- ----- ----- 0.618 RESID 41 (N): 4.562 0.071 ----- ----- ----- -0.111 RESID 42 (K): -1.563 -0.220 ----- ----- ----- 0.134 RESID 43 (C): -9.264 -0.187 ----- ----- ----- -1.373 RESID 44 (T): -4.560 -0.072 ----- ----- ----- 0.563 RESID 45 (V): -3.874 0.310 ----- ----- ----- -0.587 RESID 46 (D): -0.175 0.381 ----- ----- ----- 0.026 RESID 47 (T): -5.130 -0.369 ----- ----- ----- 0.311 RESID 48 (Y): 2.712 -0.312 ----- ----- ----- 1.027 RESID 49 (N): -1.029 -0.123 ----- ----- ----- -0.538 RESID 50 (N): -0.478 -0.145 ----- ----- ----- -0.167 RESID 51 (A): -2.096 0.124 ----- ----- ----- -0.193 RESID 52 (V): 5.206 -0.029 ----- ----- ----- 0.006 RESID 53 (D): -3.549 -0.147 ----- ----- ----- 0.175 RESID 54 (C): 5.638 0.433 ----- ----- ----- 0.245 DATA CS_STAT_INFO N RMS: 5.292 ppm Count: 51 Average Difference: 0.172 +/- 5.342 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 55 Average Difference: -0.019 +/- 0.365 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: 0.596 ppm Count: 51 Average Difference: -0.056 +/- 0.600 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 122.295 -2.377 RESID 2 (K): HA 5.230 5.230 4.395 0.835 RESID 2 (K): H 8.167 8.167 7.988 0.179 RESID 3 (Y): N 122.493 122.493 124.698 -2.205 RESID 3 (Y): HA 4.809 4.809 4.631 0.178 RESID 3 (Y): H 8.939 8.939 8.748 0.191 RESID 4 (T): N 117.297 117.297 119.195 -1.898 RESID 4 (T): HA 5.042 5.042 4.548 0.494 RESID 4 (T): H 8.885 8.885 8.655 0.230 RESID 5 (G): N 115.452 115.452 112.885 2.567 RESID 5 (G): H 9.135 9.135 8.920 0.215 RESID 6 (K): N 121.001 121.001 117.043 3.958 RESID 6 (K): HA 5.378 5.378 5.215 0.163 RESID 6 (K): H 8.422 8.422 8.040 0.382 RESID 7 (C): N 122.647 122.647 115.564 7.083 RESID 7 (C): HA 6.297 6.297 5.297 1.000 RESID 7 (C): H 9.767 9.767 8.802 0.965 RESID 8 (T): N 113.493 113.493 113.792 -0.299 RESID 8 (T): HA 4.704 4.704 4.936 -0.232 RESID 8 (T): H 8.716 8.716 8.063 0.653 RESID 9 (K): N 127.640 127.640 124.412 3.228 RESID 9 (K): HA 3.493 3.493 4.004 -0.511 RESID 9 (K): H 8.947 8.947 8.395 0.552 RESID 10 (S): N 116.726 116.726 115.981 0.745 RESID 10 (S): HA 4.006 4.006 4.258 -0.252 RESID 10 (S): H 9.484 9.484 7.852 1.632 RESID 11 (K): N 116.973 116.973 123.989 -7.016 RESID 11 (K): HA 4.153 4.153 3.989 0.164 RESID 11 (K): H 7.051 7.051 8.606 -1.555 RESID 12 (N): N 120.652 120.652 115.871 4.781 RESID 12 (N): HA 4.566 4.566 4.490 0.076 RESID 12 (N): H 7.590 7.590 7.702 -0.112 RESID 13 (E): N 115.322 115.322 122.541 -7.219 RESID 13 (E): HA 4.896 4.896 4.356 0.540 RESID 13 (E): H 7.290 7.290 8.364 -1.074 RESID 14 (C): N 123.345 123.345 125.326 -1.981 RESID 14 (C): HA 4.639 4.639 4.624 0.015 RESID 14 (C): H 9.588 9.588 8.697 0.891 RESID 15 (K): N 110.722 110.722 130.043 -19.321 RESID 15 (K): HA 4.946 4.946 5.430 -0.484 RESID 15 (K): H 8.636 8.636 9.069 -0.433 RESID 16 (Y): N 126.630 126.630 122.482 4.148 RESID 16 (Y): HA 4.899 4.899 4.947 -0.048 RESID 16 (Y): H 8.998 8.998 9.010 -0.012 RESID 17 (K): N 120.977 120.977 120.026 0.951 RESID 17 (K): HA 4.406 4.406 4.642 -0.236 RESID 17 (K): H 8.421 8.421 8.067 0.354 RESID 18 (N): N 122.224 122.224 120.723 1.501 RESID 18 (N): HA 4.102 4.102 4.534 -0.432 RESID 18 (N): H 7.735 7.735 8.082 -0.347 RESID 19 (D): N 117.436 117.436 119.422 -1.986 RESID 19 (D): HA 4.384 4.384 4.253 0.131 RESID 19 (D): H 8.238 8.238 8.966 -0.728 RESID 20 (A): N 120.895 120.895 121.323 -0.428 RESID 20 (A): HA 4.409 4.409 4.484 -0.075 RESID 20 (A): H 7.419 7.419 8.091 -0.672 RESID 21 (G): N 127.668 127.668 107.575 20.093 RESID 21 (G): H 8.170 8.170 7.823 0.347 RESID 22 (K): N 120.354 120.354 122.154 -1.800 RESID 22 (K): HA 4.309 4.309 4.228 0.081 RESID 22 (K): H 7.682 7.682 7.751 -0.069 RESID 23 (D): N 126.398 126.398 125.302 1.096 RESID 23 (D): HA 4.256 4.256 4.986 -0.730 RESID 23 (D): H 8.610 8.610 8.439 0.171 RESID 24 (T): N 122.770 122.770 119.239 3.531 RESID 24 (T): HA 4.012 4.012 4.256 -0.244 RESID 24 (T): H 8.782 8.782 8.316 0.466 RESID 25 (F): N 122.423 122.423 123.551 -1.128 RESID 25 (F): HA 5.404 5.404 5.382 0.022 RESID 25 (F): H 8.328 8.328 8.175 0.153 RESID 26 (I): N 123.029 123.029 120.644 2.385 RESID 26 (I): HA 4.614 4.614 4.457 0.157 RESID 26 (I): H 9.138 9.138 8.775 0.363 RESID 27 (K): N 127.077 127.077 128.373 -1.296 RESID 27 (K): HA 4.163 4.163 4.306 -0.143 RESID 27 (K): H 8.335 8.335 8.285 0.050 RESID 28 (C): N 120.248 120.248 121.604 -1.356 RESID 28 (C): HA 4.659 4.659 4.718 -0.059 RESID 28 (C): H 8.618 8.618 8.607 0.011 RESID 29 (P): HA 4.426 4.426 4.337 0.089 RESID 30 (K): N 115.643 115.643 119.093 -3.450 RESID 30 (K): HA 3.949 3.949 3.842 0.107 RESID 30 (K): H 8.002 8.002 8.182 -0.180 RESID 31 (F): N 116.470 116.470 115.400 1.070 RESID 31 (F): HA 4.504 4.504 4.614 -0.110 RESID 31 (F): H 6.308 6.308 7.331 -1.023 RESID 32 (D): HA 4.144 4.144 4.718 -0.574 RESID 33 (N): N 113.110 113.110 116.415 -3.305 RESID 33 (N): HA 4.673 4.673 4.853 -0.180 RESID 33 (N): H 8.564 8.564 8.425 0.139 RESID 34 (K): N 120.347 120.347 118.228 2.119 RESID 34 (K): HA 4.984 4.984 4.465 0.518 RESID 34 (K): H 7.914 7.914 8.122 -0.208 RESID 35 (K): N 117.863 117.863 119.982 -2.119 RESID 35 (K): HA 4.608 4.608 4.351 0.257 RESID 35 (K): H 7.005 7.005 7.716 -0.711 RESID 36 (C): N 118.915 118.915 119.798 -0.883 RESID 36 (C): HA 4.857 4.857 4.452 0.405 RESID 36 (C): H 8.817 8.817 8.856 -0.039 RESID 37 (T): N 121.008 121.008 116.345 4.663 RESID 37 (T): HA 4.300 4.300 4.368 -0.068 RESID 37 (T): H 9.980 9.980 8.061 1.919 RESID 38 (K): N 122.326 122.326 120.090 2.236 RESID 38 (K): HA 4.137 4.137 4.335 -0.198 RESID 38 (K): H 7.287 7.287 7.576 -0.289 RESID 39 (D): N 125.238 125.238 120.764 4.474 RESID 39 (D): HA 4.578 4.578 4.679 -0.101 RESID 39 (D): H 8.817 8.817 8.459 0.358 RESID 40 (N): N 114.713 114.713 121.570 -6.857 RESID 40 (N): HA 4.272 4.272 4.274 -0.002 RESID 40 (N): H 9.532 9.532 8.893 0.639 RESID 41 (N): N 120.080 120.080 115.584 4.496 RESID 41 (N): HA 4.717 4.717 4.638 0.079 RESID 41 (N): H 7.742 7.742 7.840 -0.098 RESID 42 (K): N 118.956 118.956 119.872 -0.916 RESID 42 (K): HA 4.346 4.346 4.620 -0.274 RESID 42 (K): H 8.397 8.397 8.069 0.328 RESID 43 (C): N 112.235 112.235 119.673 -7.438 RESID 43 (C): HA 5.335 5.335 5.258 0.077 RESID 43 (C): H 7.397 7.397 9.075 -1.678 RESID 44 (T): N 112.586 112.586 114.088 -1.502 RESID 44 (T): HA 5.221 5.221 5.358 -0.137 RESID 44 (T): H 8.674 8.674 8.312 0.362 RESID 45 (V): N 121.814 121.814 118.404 3.410 RESID 45 (V): HA 4.430 4.430 4.396 0.034 RESID 45 (V): H 8.555 8.555 8.823 -0.268 RESID 46 (D): N 126.626 126.626 127.322 -0.696 RESID 46 (D): HA 5.334 5.334 5.021 0.313 RESID 46 (D): H 8.519 8.519 8.529 -0.010 RESID 47 (T): N 114.334 114.334 120.405 -6.071 RESID 47 (T): HA 4.187 4.187 4.511 -0.324 RESID 47 (T): H 9.116 9.116 8.898 0.218 RESID 48 (Y): N 124.010 124.010 121.147 2.863 RESID 48 (Y): HA 4.374 4.374 4.671 -0.297 RESID 48 (Y): H 8.803 8.803 8.152 0.651 RESID 49 (N): N 113.668 113.668 115.275 -1.607 RESID 49 (N): HA 4.475 4.475 4.741 -0.266 RESID 49 (N): H 7.433 7.433 8.021 -0.589 RESID 50 (N): N 117.403 117.403 118.408 -1.005 RESID 50 (N): HA 4.199 4.199 4.505 -0.306 RESID 50 (N): H 7.863 7.863 7.996 -0.133 RESID 51 (A): N 121.102 121.102 123.815 -2.713 RESID 51 (A): HA 4.437 4.437 4.661 -0.224 RESID 51 (A): H 7.853 7.853 7.637 0.216 RESID 52 (V): N 126.326 126.326 122.568 3.758 RESID 52 (V): HA 4.875 4.875 4.705 0.170 RESID 52 (V): H 8.297 8.297 8.315 -0.018 RESID 53 (D): N 125.100 125.100 127.606 -2.506 RESID 53 (D): HA 4.795 4.795 4.901 -0.106 RESID 53 (D): H 8.519 8.519 8.304 0.215 RESID 54 (C): N 126.377 126.377 118.190 8.187 RESID 54 (C): HA 4.678 4.678 4.528 0.150 RESID 54 (C): H 8.609 8.609 8.408 0.201 N HA C CA CB H RESID 3 (Y): -2.205 0.178 ----- ----- ----- 0.191 RESID 4 (T): -1.898 0.494 ----- ----- ----- 0.230 RESID 5 (G): 2.567 ----- ----- ----- ----- 0.215 RESID 6 (K): 3.958 0.163 ----- ----- ----- 0.382 RESID 7 (C): 7.083 1.000 ----- ----- ----- 0.965 RESID 8 (T): -0.299 -0.232 ----- ----- ----- 0.653 RESID 9 (K): 3.228 -0.511 ----- ----- ----- 0.552 RESID 10 (S): 0.745 -0.252 ----- ----- ----- 1.632 RESID 11 (K): -7.016 0.164 ----- ----- ----- -1.555 RESID 12 (N): 4.781 0.076 ----- ----- ----- -0.112 RESID 13 (E): -7.219 0.540 ----- ----- ----- -1.074 RESID 14 (C): -1.981 0.015 ----- ----- ----- 0.891 RESID 15 (K): -19.321 -0.484 ----- ----- ----- -0.433 RESID 16 (Y): 4.148 -0.048 ----- ----- ----- -0.012 RESID 17 (K): 0.951 -0.236 ----- ----- ----- 0.354 RESID 18 (N): 1.501 -0.432 ----- ----- ----- -0.347 RESID 19 (D): -1.986 0.131 ----- ----- ----- -0.728 RESID 20 (A): -0.428 -0.075 ----- ----- ----- -0.672 RESID 21 (G): 20.093 ----- ----- ----- ----- 0.347 RESID 22 (K): -1.800 0.081 ----- ----- ----- -0.069 RESID 23 (D): 1.096 -0.730 ----- ----- ----- 0.171 RESID 24 (T): 3.531 -0.244 ----- ----- ----- 0.466 RESID 25 (F): -1.128 0.022 ----- ----- ----- 0.153 RESID 26 (I): 2.385 0.157 ----- ----- ----- 0.363 RESID 27 (K): -1.296 -0.143 ----- ----- ----- 0.050 RESID 28 (C): -1.356 -0.059 ----- ----- ----- 0.011 RESID 29 (P): ----- 0.089 ----- ----- ----- ----- RESID 30 (K): -3.450 0.107 ----- ----- ----- -0.180 RESID 31 (F): 1.070 -0.110 ----- ----- ----- -1.023 RESID 32 (D): ----- -0.574 ----- ----- ----- ----- RESID 33 (N): -3.305 -0.180 ----- ----- ----- 0.139 RESID 34 (K): 2.119 0.518 ----- ----- ----- -0.208 RESID 35 (K): -2.119 0.257 ----- ----- ----- -0.711 RESID 36 (C): -0.883 0.405 ----- ----- ----- -0.039 RESID 37 (T): 4.663 -0.068 ----- ----- ----- 1.919 RESID 38 (K): 2.236 -0.198 ----- ----- ----- -0.289 RESID 39 (D): 4.474 -0.101 ----- ----- ----- 0.358 RESID 40 (N): -6.857 -0.002 ----- ----- ----- 0.639 RESID 41 (N): 4.496 0.079 ----- ----- ----- -0.098 RESID 42 (K): -0.916 -0.274 ----- ----- ----- 0.328 RESID 43 (C): -7.438 0.077 ----- ----- ----- -1.678 RESID 44 (T): -1.502 -0.137 ----- ----- ----- 0.362 RESID 45 (V): 3.410 0.034 ----- ----- ----- -0.268 RESID 46 (D): -0.696 0.313 ----- ----- ----- -0.010 RESID 47 (T): -6.071 -0.324 ----- ----- ----- 0.218 RESID 48 (Y): 2.863 -0.297 ----- ----- ----- 0.651 RESID 49 (N): -1.607 -0.266 ----- ----- ----- -0.589 RESID 50 (N): -1.005 -0.306 ----- ----- ----- -0.133 RESID 51 (A): -2.713 -0.224 ----- ----- ----- 0.216 RESID 52 (V): 3.758 0.170 ----- ----- ----- -0.018 RESID 53 (D): -2.506 -0.106 ----- ----- ----- 0.215 RESID 54 (C): 8.187 0.150 ----- ----- ----- 0.201 DATA CS_STAT_INFO N RMS: 5.270 ppm Count: 51 Average Difference: -0.039 +/- 5.322 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 55 Average Difference: 0.016 +/- 0.332 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: 0.642 ppm Count: 51 Average Difference: -0.055 +/- 0.646 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 119.558 0.360 RESID 2 (K): HA 5.230 5.230 4.308 0.922 RESID 2 (K): H 8.167 8.167 7.468 0.699 RESID 3 (Y): N 122.493 122.493 123.536 -1.043 RESID 3 (Y): HA 4.809 4.809 4.496 0.313 RESID 3 (Y): H 8.939 8.939 8.235 0.704 RESID 4 (T): N 117.297 117.297 116.619 0.678 RESID 4 (T): HA 5.042 5.042 4.607 0.435 RESID 4 (T): H 8.885 8.885 8.459 0.426 RESID 5 (G): N 115.452 115.452 111.637 3.815 RESID 5 (G): H 9.135 9.135 8.954 0.180 RESID 6 (K): N 121.001 121.001 117.172 3.829 RESID 6 (K): HA 5.378 5.378 5.156 0.222 RESID 6 (K): H 8.422 8.422 8.190 0.232 RESID 7 (C): N 122.647 122.647 117.696 4.951 RESID 7 (C): HA 6.297 6.297 5.280 1.017 RESID 7 (C): H 9.767 9.767 9.018 0.749 RESID 8 (T): N 113.493 113.493 113.704 -0.211 RESID 8 (T): HA 4.704 4.704 4.747 -0.043 RESID 8 (T): H 8.716 8.716 8.043 0.673 RESID 9 (K): N 127.640 127.640 126.141 1.499 RESID 9 (K): HA 3.493 3.493 4.079 -0.586 RESID 9 (K): H 8.947 8.947 8.336 0.611 RESID 10 (S): N 116.726 116.726 116.039 0.687 RESID 10 (S): HA 4.006 4.006 4.209 -0.203 RESID 10 (S): H 9.484 9.484 8.058 1.426 RESID 11 (K): N 116.973 116.973 118.172 -1.199 RESID 11 (K): HA 4.153 4.153 4.380 -0.227 RESID 11 (K): H 7.051 7.051 8.289 -1.238 RESID 12 (N): N 120.652 120.652 118.939 1.713 RESID 12 (N): HA 4.566 4.566 4.524 0.042 RESID 12 (N): H 7.590 7.590 8.229 -0.639 RESID 13 (E): N 115.322 115.322 123.996 -8.674 RESID 13 (E): HA 4.896 4.896 4.565 0.331 RESID 13 (E): H 7.290 7.290 8.379 -1.089 RESID 14 (C): N 123.345 123.345 124.342 -0.997 RESID 14 (C): HA 4.639 4.639 4.618 0.021 RESID 14 (C): H 9.588 9.588 8.842 0.746 RESID 15 (K): N 110.722 110.722 128.921 -18.199 RESID 15 (K): HA 4.946 4.946 5.093 -0.147 RESID 15 (K): H 8.636 8.636 8.404 0.232 RESID 16 (Y): N 126.630 126.630 120.572 6.058 RESID 16 (Y): HA 4.899 4.899 4.880 0.019 RESID 16 (Y): H 8.998 8.998 8.129 0.869 RESID 17 (K): N 120.977 120.977 118.418 2.559 RESID 17 (K): HA 4.406 4.406 4.529 -0.123 RESID 17 (K): H 8.421 8.421 8.385 0.036 RESID 18 (N): N 122.224 122.224 118.861 3.363 RESID 18 (N): HA 4.102 4.102 4.216 -0.114 RESID 18 (N): H 7.735 7.735 7.888 -0.153 RESID 19 (D): N 117.436 117.436 121.530 -4.094 RESID 19 (D): HA 4.384 4.384 4.395 -0.011 RESID 19 (D): H 8.238 8.238 8.477 -0.239 RESID 20 (A): N 120.895 120.895 121.094 -0.199 RESID 20 (A): HA 4.409 4.409 4.473 -0.064 RESID 20 (A): H 7.419 7.419 8.104 -0.685 RESID 21 (G): N 127.668 127.668 107.675 19.993 RESID 21 (G): H 8.170 8.170 8.195 -0.025 RESID 22 (K): N 120.354 120.354 121.890 -1.536 RESID 22 (K): HA 4.309 4.309 4.031 0.278 RESID 22 (K): H 7.682 7.682 7.764 -0.082 RESID 23 (D): N 126.398 126.398 124.140 2.258 RESID 23 (D): HA 4.256 4.256 4.543 -0.287 RESID 23 (D): H 8.610 8.610 8.159 0.451 RESID 24 (T): N 122.770 122.770 119.575 3.195 RESID 24 (T): HA 4.012 4.012 4.219 -0.207 RESID 24 (T): H 8.782 8.782 8.196 0.586 RESID 25 (F): N 122.423 122.423 127.011 -4.588 RESID 25 (F): HA 5.404 5.404 4.591 0.813 RESID 25 (F): H 8.328 8.328 8.049 0.279 RESID 26 (I): N 123.029 123.029 123.740 -0.711 RESID 26 (I): HA 4.614 4.614 4.586 0.028 RESID 26 (I): H 9.138 9.138 8.513 0.625 RESID 27 (K): N 127.077 127.077 126.156 0.921 RESID 27 (K): HA 4.163 4.163 4.289 -0.126 RESID 27 (K): H 8.335 8.335 8.370 -0.035 RESID 28 (C): N 120.248 120.248 121.884 -1.636 RESID 28 (C): HA 4.659 4.659 4.858 -0.199 RESID 28 (C): H 8.618 8.618 8.666 -0.048 RESID 29 (P): HA 4.426 4.426 4.333 0.093 RESID 30 (K): N 115.643 115.643 118.376 -2.733 RESID 30 (K): HA 3.949 3.949 3.888 0.061 RESID 30 (K): H 8.002 8.002 8.272 -0.270 RESID 31 (F): N 116.470 116.470 115.600 0.870 RESID 31 (F): HA 4.504 4.504 4.581 -0.077 RESID 31 (F): H 6.308 6.308 7.240 -0.932 RESID 32 (D): HA 4.144 4.144 4.756 -0.612 RESID 33 (N): N 113.110 113.110 116.698 -3.588 RESID 33 (N): HA 4.673 4.673 4.859 -0.186 RESID 33 (N): H 8.564 8.564 8.262 0.302 RESID 34 (K): N 120.347 120.347 119.266 1.081 RESID 34 (K): HA 4.984 4.984 4.346 0.638 RESID 34 (K): H 7.914 7.914 8.268 -0.354 RESID 35 (K): N 117.863 117.863 118.980 -1.117 RESID 35 (K): HA 4.608 4.608 4.258 0.350 RESID 35 (K): H 7.005 7.005 7.687 -0.682 RESID 36 (C): N 118.915 118.915 119.449 -0.534 RESID 36 (C): HA 4.857 4.857 4.374 0.483 RESID 36 (C): H 8.817 8.817 8.756 0.061 RESID 37 (T): N 121.008 121.008 120.747 0.261 RESID 37 (T): HA 4.300 4.300 4.426 -0.126 RESID 37 (T): H 9.980 9.980 8.589 1.391 RESID 38 (K): N 122.326 122.326 120.265 2.061 RESID 38 (K): HA 4.137 4.137 4.404 -0.267 RESID 38 (K): H 7.287 7.287 7.682 -0.395 RESID 39 (D): N 125.238 125.238 122.132 3.106 RESID 39 (D): HA 4.578 4.578 4.574 0.004 RESID 39 (D): H 8.817 8.817 8.540 0.277 RESID 40 (N): N 114.713 114.713 120.812 -6.099 RESID 40 (N): HA 4.272 4.272 4.265 0.007 RESID 40 (N): H 9.532 9.532 8.649 0.883 RESID 41 (N): N 120.080 120.080 117.000 3.080 RESID 41 (N): HA 4.717 4.717 4.618 0.099 RESID 41 (N): H 7.742 7.742 7.826 -0.084 RESID 42 (K): N 118.956 118.956 121.451 -2.495 RESID 42 (K): HA 4.346 4.346 4.507 -0.161 RESID 42 (K): H 8.397 8.397 8.209 0.188 RESID 43 (C): N 112.235 112.235 122.235 -10.000 RESID 43 (C): HA 5.335 5.335 5.438 -0.103 RESID 43 (C): H 7.397 7.397 8.807 -1.410 RESID 44 (T): N 112.586 112.586 115.168 -2.582 RESID 44 (T): HA 5.221 5.221 4.849 0.372 RESID 44 (T): H 8.674 8.674 7.880 0.794 RESID 45 (V): N 121.814 121.814 117.392 4.422 RESID 45 (V): HA 4.430 4.430 4.579 -0.149 RESID 45 (V): H 8.555 8.555 8.839 -0.284 RESID 46 (D): N 126.626 126.626 123.641 2.985 RESID 46 (D): HA 5.334 5.334 5.036 0.298 RESID 46 (D): H 8.519 8.519 8.280 0.239 RESID 47 (T): N 114.334 114.334 121.328 -6.994 RESID 47 (T): HA 4.187 4.187 4.298 -0.111 RESID 47 (T): H 9.116 9.116 8.972 0.144 RESID 48 (Y): N 124.010 124.010 121.795 2.215 RESID 48 (Y): HA 4.374 4.374 4.257 0.117 RESID 48 (Y): H 8.803 8.803 7.902 0.901 RESID 49 (N): N 113.668 113.668 112.721 0.947 RESID 49 (N): HA 4.475 4.475 4.795 -0.320 RESID 49 (N): H 7.433 7.433 7.742 -0.309 RESID 50 (N): N 117.403 117.403 116.955 0.448 RESID 50 (N): HA 4.199 4.199 4.351 -0.152 RESID 50 (N): H 7.863 7.863 8.218 -0.355 RESID 51 (A): N 121.102 121.102 123.249 -2.147 RESID 51 (A): HA 4.437 4.437 4.618 -0.181 RESID 51 (A): H 7.853 7.853 7.820 0.033 RESID 52 (V): N 126.326 126.326 123.700 2.626 RESID 52 (V): HA 4.875 4.875 4.542 0.333 RESID 52 (V): H 8.297 8.297 8.356 -0.059 RESID 53 (D): N 125.100 125.100 130.164 -5.064 RESID 53 (D): HA 4.795 4.795 4.908 -0.113 RESID 53 (D): H 8.519 8.519 8.205 0.314 RESID 54 (C): N 126.377 126.377 119.779 6.598 RESID 54 (C): HA 4.678 4.678 4.288 0.390 RESID 54 (C): H 8.609 8.609 8.085 0.524 N HA C CA CB H RESID 3 (Y): -1.043 0.313 ----- ----- ----- 0.704 RESID 4 (T): 0.678 0.435 ----- ----- ----- 0.426 RESID 5 (G): 3.815 ----- ----- ----- ----- 0.180 RESID 6 (K): 3.829 0.222 ----- ----- ----- 0.232 RESID 7 (C): 4.951 1.017 ----- ----- ----- 0.749 RESID 8 (T): -0.211 -0.043 ----- ----- ----- 0.673 RESID 9 (K): 1.499 -0.586 ----- ----- ----- 0.611 RESID 10 (S): 0.687 -0.203 ----- ----- ----- 1.426 RESID 11 (K): -1.199 -0.227 ----- ----- ----- -1.238 RESID 12 (N): 1.713 0.042 ----- ----- ----- -0.639 RESID 13 (E): -8.674 0.331 ----- ----- ----- -1.089 RESID 14 (C): -0.997 0.021 ----- ----- ----- 0.746 RESID 15 (K): -18.199 -0.147 ----- ----- ----- 0.232 RESID 16 (Y): 6.058 0.019 ----- ----- ----- 0.869 RESID 17 (K): 2.559 -0.123 ----- ----- ----- 0.036 RESID 18 (N): 3.363 -0.114 ----- ----- ----- -0.153 RESID 19 (D): -4.094 -0.011 ----- ----- ----- -0.239 RESID 20 (A): -0.199 -0.064 ----- ----- ----- -0.685 RESID 21 (G): 19.993 ----- ----- ----- ----- -0.025 RESID 22 (K): -1.536 0.278 ----- ----- ----- -0.082 RESID 23 (D): 2.258 -0.287 ----- ----- ----- 0.451 RESID 24 (T): 3.195 -0.207 ----- ----- ----- 0.586 RESID 25 (F): -4.588 0.813 ----- ----- ----- 0.279 RESID 26 (I): -0.711 0.028 ----- ----- ----- 0.625 RESID 27 (K): 0.921 -0.126 ----- ----- ----- -0.035 RESID 28 (C): -1.636 -0.199 ----- ----- ----- -0.048 RESID 29 (P): ----- 0.093 ----- ----- ----- ----- RESID 30 (K): -2.733 0.061 ----- ----- ----- -0.270 RESID 31 (F): 0.870 -0.077 ----- ----- ----- -0.932 RESID 32 (D): ----- -0.612 ----- ----- ----- ----- RESID 33 (N): -3.588 -0.186 ----- ----- ----- 0.302 RESID 34 (K): 1.081 0.638 ----- ----- ----- -0.354 RESID 35 (K): -1.117 0.350 ----- ----- ----- -0.682 RESID 36 (C): -0.534 0.483 ----- ----- ----- 0.061 RESID 37 (T): 0.261 -0.126 ----- ----- ----- 1.391 RESID 38 (K): 2.061 -0.267 ----- ----- ----- -0.395 RESID 39 (D): 3.106 0.004 ----- ----- ----- 0.277 RESID 40 (N): -6.099 0.007 ----- ----- ----- 0.883 RESID 41 (N): 3.080 0.099 ----- ----- ----- -0.084 RESID 42 (K): -2.495 -0.161 ----- ----- ----- 0.188 RESID 43 (C): -10.000 -0.103 ----- ----- ----- -1.410 RESID 44 (T): -2.582 0.372 ----- ----- ----- 0.794 RESID 45 (V): 4.422 -0.149 ----- ----- ----- -0.284 RESID 46 (D): 2.985 0.298 ----- ----- ----- 0.239 RESID 47 (T): -6.994 -0.111 ----- ----- ----- 0.144 RESID 48 (Y): 2.215 0.117 ----- ----- ----- 0.901 RESID 49 (N): 0.947 -0.320 ----- ----- ----- -0.309 RESID 50 (N): 0.448 -0.152 ----- ----- ----- -0.355 RESID 51 (A): -2.147 -0.181 ----- ----- ----- 0.033 RESID 52 (V): 2.626 0.333 ----- ----- ----- -0.059 RESID 53 (D): -5.064 -0.113 ----- ----- ----- 0.314 RESID 54 (C): 6.598 0.390 ----- ----- ----- 0.524 DATA CS_STAT_INFO N RMS: 5.136 ppm Count: 51 Average Difference: -0.003 +/- 5.187 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 55 Average Difference: -0.048 +/- 0.331 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: 0.619 ppm Count: 51 Average Difference: -0.122 +/- 0.613 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 121.223 -1.305 RESID 2 (K): HA 5.230 5.230 4.058 1.172 RESID 2 (K): H 8.167 8.167 8.044 0.123 RESID 3 (Y): N 122.493 122.493 117.381 5.112 RESID 3 (Y): HA 4.809 4.809 4.819 -0.010 RESID 3 (Y): H 8.939 8.939 8.538 0.401 RESID 4 (T): N 117.297 117.297 115.908 1.389 RESID 4 (T): HA 5.042 5.042 4.702 0.340 RESID 4 (T): H 8.885 8.885 8.571 0.314 RESID 5 (G): N 115.452 115.452 112.166 3.286 RESID 5 (G): H 9.135 9.135 9.200 -0.065 RESID 6 (K): N 121.001 121.001 117.386 3.615 RESID 6 (K): HA 5.378 5.378 5.101 0.277 RESID 6 (K): H 8.422 8.422 8.277 0.145 RESID 7 (C): N 122.647 122.647 117.078 5.569 RESID 7 (C): HA 6.297 6.297 5.273 1.024 RESID 7 (C): H 9.767 9.767 8.864 0.903 RESID 8 (T): N 113.493 113.493 114.463 -0.970 RESID 8 (T): HA 4.704 4.704 5.026 -0.322 RESID 8 (T): H 8.716 8.716 8.196 0.520 RESID 9 (K): N 127.640 127.640 126.670 0.970 RESID 9 (K): HA 3.493 3.493 3.972 -0.479 RESID 9 (K): H 8.947 8.947 8.574 0.373 RESID 10 (S): N 116.726 116.726 116.394 0.332 RESID 10 (S): HA 4.006 4.006 4.187 -0.181 RESID 10 (S): H 9.484 9.484 7.873 1.611 RESID 11 (K): N 116.973 116.973 117.483 -0.510 RESID 11 (K): HA 4.153 4.153 4.426 -0.273 RESID 11 (K): H 7.051 7.051 8.063 -1.012 RESID 12 (N): N 120.652 120.652 120.008 0.644 RESID 12 (N): HA 4.566 4.566 4.436 0.130 RESID 12 (N): H 7.590 7.590 8.158 -0.568 RESID 13 (E): N 115.322 115.322 122.707 -7.385 RESID 13 (E): HA 4.896 4.896 4.320 0.576 RESID 13 (E): H 7.290 7.290 8.222 -0.932 RESID 14 (C): N 123.345 123.345 125.126 -1.781 RESID 14 (C): HA 4.639 4.639 4.634 0.005 RESID 14 (C): H 9.588 9.588 8.656 0.932 RESID 15 (K): N 110.722 110.722 129.166 -18.444 RESID 15 (K): HA 4.946 4.946 5.060 -0.114 RESID 15 (K): H 8.636 8.636 8.362 0.274 RESID 16 (Y): N 126.630 126.630 120.289 6.341 RESID 16 (Y): HA 4.899 4.899 4.796 0.103 RESID 16 (Y): H 8.998 8.998 8.220 0.778 RESID 17 (K): N 120.977 120.977 118.991 1.986 RESID 17 (K): HA 4.406 4.406 4.489 -0.083 RESID 17 (K): H 8.421 8.421 8.214 0.207 RESID 18 (N): N 122.224 122.224 119.546 2.678 RESID 18 (N): HA 4.102 4.102 4.423 -0.321 RESID 18 (N): H 7.735 7.735 8.043 -0.308 RESID 19 (D): N 117.436 117.436 120.636 -3.200 RESID 19 (D): HA 4.384 4.384 4.630 -0.246 RESID 19 (D): H 8.238 8.238 7.957 0.281 RESID 20 (A): N 120.895 120.895 119.382 1.513 RESID 20 (A): HA 4.409 4.409 4.045 0.364 RESID 20 (A): H 7.419 7.419 7.833 -0.414 RESID 21 (G): N 127.668 127.668 102.419 25.249 RESID 21 (G): H 8.170 8.170 7.971 0.199 RESID 22 (K): N 120.354 120.354 123.608 -3.254 RESID 22 (K): HA 4.309 4.309 4.113 0.196 RESID 22 (K): H 7.682 7.682 7.971 -0.289 RESID 23 (D): N 126.398 126.398 126.186 0.212 RESID 23 (D): HA 4.256 4.256 4.765 -0.509 RESID 23 (D): H 8.610 8.610 8.163 0.447 RESID 24 (T): N 122.770 122.770 119.323 3.447 RESID 24 (T): HA 4.012 4.012 4.175 -0.163 RESID 24 (T): H 8.782 8.782 8.209 0.573 RESID 25 (F): N 122.423 122.423 124.623 -2.200 RESID 25 (F): HA 5.404 5.404 4.911 0.493 RESID 25 (F): H 8.328 8.328 8.133 0.195 RESID 26 (I): N 123.029 123.029 119.247 3.782 RESID 26 (I): HA 4.614 4.614 4.378 0.236 RESID 26 (I): H 9.138 9.138 8.412 0.726 RESID 27 (K): N 127.077 127.077 127.627 -0.550 RESID 27 (K): HA 4.163 4.163 4.375 -0.212 RESID 27 (K): H 8.335 8.335 8.192 0.143 RESID 28 (C): N 120.248 120.248 124.214 -3.966 RESID 28 (C): HA 4.659 4.659 4.418 0.241 RESID 28 (C): H 8.618 8.618 8.840 -0.222 RESID 29 (P): HA 4.426 4.426 4.286 0.140 RESID 30 (K): N 115.643 115.643 118.056 -2.413 RESID 30 (K): HA 3.949 3.949 3.847 0.102 RESID 30 (K): H 8.002 8.002 8.507 -0.505 RESID 31 (F): N 116.470 116.470 117.235 -0.765 RESID 31 (F): HA 4.504 4.504 4.633 -0.129 RESID 31 (F): H 6.308 6.308 7.421 -1.113 RESID 32 (D): HA 4.144 4.144 4.513 -0.369 RESID 33 (N): N 113.110 113.110 117.060 -3.950 RESID 33 (N): HA 4.673 4.673 4.760 -0.087 RESID 33 (N): H 8.564 8.564 8.286 0.278 RESID 34 (K): N 120.347 120.347 118.965 1.382 RESID 34 (K): HA 4.984 4.984 4.414 0.570 RESID 34 (K): H 7.914 7.914 8.079 -0.165 RESID 35 (K): N 117.863 117.863 119.655 -1.792 RESID 35 (K): HA 4.608 4.608 4.298 0.310 RESID 35 (K): H 7.005 7.005 7.396 -0.391 RESID 36 (C): N 118.915 118.915 118.940 -0.025 RESID 36 (C): HA 4.857 4.857 4.428 0.429 RESID 36 (C): H 8.817 8.817 8.690 0.127 RESID 37 (T): N 121.008 121.008 113.737 7.271 RESID 37 (T): HA 4.300 4.300 4.397 -0.097 RESID 37 (T): H 9.980 9.980 8.255 1.725 RESID 38 (K): N 122.326 122.326 120.921 1.405 RESID 38 (K): HA 4.137 4.137 4.457 -0.320 RESID 38 (K): H 7.287 7.287 7.510 -0.223 RESID 39 (D): N 125.238 125.238 121.514 3.724 RESID 39 (D): HA 4.578 4.578 4.843 -0.265 RESID 39 (D): H 8.817 8.817 8.503 0.314 RESID 40 (N): N 114.713 114.713 120.703 -5.990 RESID 40 (N): HA 4.272 4.272 4.258 0.014 RESID 40 (N): H 9.532 9.532 8.709 0.823 RESID 41 (N): N 120.080 120.080 117.130 2.950 RESID 41 (N): HA 4.717 4.717 4.573 0.144 RESID 41 (N): H 7.742 7.742 7.871 -0.129 RESID 42 (K): N 118.956 118.956 120.994 -2.038 RESID 42 (K): HA 4.346 4.346 4.509 -0.163 RESID 42 (K): H 8.397 8.397 8.354 0.043 RESID 43 (C): N 112.235 112.235 120.992 -8.757 RESID 43 (C): HA 5.335 5.335 5.409 -0.074 RESID 43 (C): H 7.397 7.397 8.675 -1.278 RESID 44 (T): N 112.586 112.586 116.767 -4.181 RESID 44 (T): HA 5.221 5.221 4.759 0.462 RESID 44 (T): H 8.674 8.674 8.384 0.290 RESID 45 (V): N 121.814 121.814 125.024 -3.210 RESID 45 (V): HA 4.430 4.430 3.914 0.516 RESID 45 (V): H 8.555 8.555 8.786 -0.231 RESID 46 (D): N 126.626 126.626 128.259 -1.633 RESID 46 (D): HA 5.334 5.334 4.913 0.421 RESID 46 (D): H 8.519 8.519 8.022 0.497 RESID 47 (T): N 114.334 114.334 120.080 -5.746 RESID 47 (T): HA 4.187 4.187 4.230 -0.043 RESID 47 (T): H 9.116 9.116 8.825 0.291 RESID 48 (Y): N 124.010 124.010 121.775 2.235 RESID 48 (Y): HA 4.374 4.374 4.252 0.122 RESID 48 (Y): H 8.803 8.803 8.242 0.561 RESID 49 (N): N 113.668 113.668 113.662 0.006 RESID 49 (N): HA 4.475 4.475 4.724 -0.249 RESID 49 (N): H 7.433 7.433 7.778 -0.345 RESID 50 (N): N 117.403 117.403 117.319 0.084 RESID 50 (N): HA 4.199 4.199 4.329 -0.130 RESID 50 (N): H 7.863 7.863 8.009 -0.146 RESID 51 (A): N 121.102 121.102 121.935 -0.833 RESID 51 (A): HA 4.437 4.437 4.473 -0.036 RESID 51 (A): H 7.853 7.853 7.711 0.142 RESID 52 (V): N 126.326 126.326 121.727 4.599 RESID 52 (V): HA 4.875 4.875 4.401 0.474 RESID 52 (V): H 8.297 8.297 8.039 0.258 RESID 53 (D): N 125.100 125.100 130.106 -5.006 RESID 53 (D): HA 4.795 4.795 4.828 -0.033 RESID 53 (D): H 8.519 8.519 8.303 0.216 RESID 54 (C): N 126.377 126.377 117.819 8.558 RESID 54 (C): HA 4.678 4.678 4.437 0.241 RESID 54 (C): H 8.609 8.609 7.823 0.786 N HA C CA CB H RESID 3 (Y): 5.112 -0.010 ----- ----- ----- 0.401 RESID 4 (T): 1.389 0.340 ----- ----- ----- 0.314 RESID 5 (G): 3.286 ----- ----- ----- ----- -0.065 RESID 6 (K): 3.615 0.277 ----- ----- ----- 0.145 RESID 7 (C): 5.569 1.024 ----- ----- ----- 0.903 RESID 8 (T): -0.970 -0.322 ----- ----- ----- 0.520 RESID 9 (K): 0.970 -0.479 ----- ----- ----- 0.373 RESID 10 (S): 0.332 -0.181 ----- ----- ----- 1.611 RESID 11 (K): -0.510 -0.273 ----- ----- ----- -1.012 RESID 12 (N): 0.644 0.130 ----- ----- ----- -0.568 RESID 13 (E): -7.385 0.576 ----- ----- ----- -0.932 RESID 14 (C): -1.781 0.005 ----- ----- ----- 0.932 RESID 15 (K): -18.444 -0.114 ----- ----- ----- 0.274 RESID 16 (Y): 6.341 0.103 ----- ----- ----- 0.778 RESID 17 (K): 1.986 -0.083 ----- ----- ----- 0.207 RESID 18 (N): 2.678 -0.321 ----- ----- ----- -0.308 RESID 19 (D): -3.200 -0.246 ----- ----- ----- 0.281 RESID 20 (A): 1.513 0.364 ----- ----- ----- -0.414 RESID 21 (G): 25.249 ----- ----- ----- ----- 0.199 RESID 22 (K): -3.254 0.196 ----- ----- ----- -0.289 RESID 23 (D): 0.212 -0.509 ----- ----- ----- 0.447 RESID 24 (T): 3.447 -0.163 ----- ----- ----- 0.573 RESID 25 (F): -2.200 0.493 ----- ----- ----- 0.195 RESID 26 (I): 3.782 0.236 ----- ----- ----- 0.726 RESID 27 (K): -0.550 -0.212 ----- ----- ----- 0.143 RESID 28 (C): -3.966 0.241 ----- ----- ----- -0.222 RESID 29 (P): ----- 0.140 ----- ----- ----- ----- RESID 30 (K): -2.413 0.102 ----- ----- ----- -0.505 RESID 31 (F): -0.765 -0.129 ----- ----- ----- -1.113 RESID 32 (D): ----- -0.369 ----- ----- ----- ----- RESID 33 (N): -3.950 -0.087 ----- ----- ----- 0.278 RESID 34 (K): 1.382 0.570 ----- ----- ----- -0.165 RESID 35 (K): -1.792 0.310 ----- ----- ----- -0.391 RESID 36 (C): -0.025 0.429 ----- ----- ----- 0.127 RESID 37 (T): 7.271 -0.097 ----- ----- ----- 1.725 RESID 38 (K): 1.405 -0.320 ----- ----- ----- -0.223 RESID 39 (D): 3.724 -0.265 ----- ----- ----- 0.314 RESID 40 (N): -5.990 0.014 ----- ----- ----- 0.823 RESID 41 (N): 2.950 0.144 ----- ----- ----- -0.129 RESID 42 (K): -2.038 -0.163 ----- ----- ----- 0.043 RESID 43 (C): -8.757 -0.074 ----- ----- ----- -1.278 RESID 44 (T): -4.181 0.462 ----- ----- ----- 0.290 RESID 45 (V): -3.210 0.516 ----- ----- ----- -0.231 RESID 46 (D): -1.633 0.421 ----- ----- ----- 0.497 RESID 47 (T): -5.746 -0.043 ----- ----- ----- 0.291 RESID 48 (Y): 2.235 0.122 ----- ----- ----- 0.561 RESID 49 (N): 0.006 -0.249 ----- ----- ----- -0.345 RESID 50 (N): 0.084 -0.130 ----- ----- ----- -0.146 RESID 51 (A): -0.833 -0.036 ----- ----- ----- 0.142 RESID 52 (V): 4.599 0.474 ----- ----- ----- 0.258 RESID 53 (D): -5.006 -0.033 ----- ----- ----- 0.216 RESID 54 (C): 8.558 0.241 ----- ----- ----- 0.786 DATA CS_STAT_INFO N RMS: 5.695 ppm Count: 51 Average Difference: -0.165 +/- 5.749 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 55 Average Difference: -0.065 +/- 0.355 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: 0.602 ppm Count: 51 Average Difference: -0.140 +/- 0.591 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.918 119.918 120.353 -0.435 RESID 2 (K): HA 5.230 5.230 4.533 0.697 RESID 2 (K): H 8.167 8.167 7.592 0.575 RESID 3 (Y): N 122.493 122.493 126.549 -4.056 RESID 3 (Y): HA 4.809 4.809 4.762 0.047 RESID 3 (Y): H 8.939 8.939 8.754 0.185 RESID 4 (T): N 117.297 117.297 120.424 -3.127 RESID 4 (T): HA 5.042 5.042 4.744 0.298 RESID 4 (T): H 8.885 8.885 8.893 -0.008 RESID 5 (G): N 115.452 115.452 112.627 2.825 RESID 5 (G): H 9.135 9.135 8.045 1.090 RESID 6 (K): N 121.001 121.001 116.888 4.113 RESID 6 (K): HA 5.378 5.378 5.172 0.206 RESID 6 (K): H 8.422 8.422 7.861 0.561 RESID 7 (C): N 122.647 122.647 116.876 5.771 RESID 7 (C): HA 6.297 6.297 5.053 1.244 RESID 7 (C): H 9.767 9.767 8.675 1.092 RESID 8 (T): N 113.493 113.493 112.899 0.594 RESID 8 (T): HA 4.704 4.704 4.718 -0.014 RESID 8 (T): H 8.716 8.716 8.050 0.666 RESID 9 (K): N 127.640 127.640 125.731 1.909 RESID 9 (K): HA 3.493 3.493 4.013 -0.520 RESID 9 (K): H 8.947 8.947 8.399 0.548 RESID 10 (S): N 116.726 116.726 117.277 -0.551 RESID 10 (S): HA 4.006 4.006 4.227 -0.221 RESID 10 (S): H 9.484 9.484 8.087 1.397 RESID 11 (K): N 116.973 116.973 117.275 -0.302 RESID 11 (K): HA 4.153 4.153 4.444 -0.291 RESID 11 (K): H 7.051 7.051 8.188 -1.137 RESID 12 (N): N 120.652 120.652 119.542 1.110 RESID 12 (N): HA 4.566 4.566 4.458 0.108 RESID 12 (N): H 7.590 7.590 8.319 -0.729 RESID 13 (E): N 115.322 115.322 123.088 -7.766 RESID 13 (E): HA 4.896 4.896 4.594 0.302 RESID 13 (E): H 7.290 7.290 8.296 -1.006 RESID 14 (C): N 123.345 123.345 127.054 -3.709 RESID 14 (C): HA 4.639 4.639 5.022 -0.383 RESID 14 (C): H 9.588 9.588 9.125 0.463 RESID 15 (K): N 110.722 110.722 130.219 -19.497 RESID 15 (K): HA 4.946 4.946 4.689 0.257 RESID 15 (K): H 8.636 8.636 8.532 0.104 RESID 16 (Y): N 126.630 126.630 120.965 5.665 RESID 16 (Y): HA 4.899 4.899 4.793 0.106 RESID 16 (Y): H 8.998 8.998 8.014 0.984 RESID 17 (K): N 120.977 120.977 120.405 0.572 RESID 17 (K): HA 4.406 4.406 4.352 0.054 RESID 17 (K): H 8.421 8.421 8.228 0.193 RESID 18 (N): N 122.224 122.224 122.582 -0.358 RESID 18 (N): HA 4.102 4.102 4.391 -0.289 RESID 18 (N): H 7.735 7.735 8.342 -0.607 RESID 19 (D): N 117.436 117.436 121.859 -4.423 RESID 19 (D): HA 4.384 4.384 4.439 -0.055 RESID 19 (D): H 8.238 8.238 8.300 -0.062 RESID 20 (A): N 120.895 120.895 119.024 1.871 RESID 20 (A): HA 4.409 4.409 4.403 0.006 RESID 20 (A): H 7.419 7.419 7.839 -0.420 RESID 21 (G): N 127.668 127.668 105.879 21.789 RESID 21 (G): H 8.170 8.170 7.992 0.178 RESID 22 (K): N 120.354 120.354 123.193 -2.839 RESID 22 (K): HA 4.309 4.309 4.093 0.216 RESID 22 (K): H 7.682 7.682 7.985 -0.303 RESID 23 (D): N 126.398 126.398 123.846 2.552 RESID 23 (D): HA 4.256 4.256 4.551 -0.295 RESID 23 (D): H 8.610 8.610 8.264 0.346 RESID 24 (T): N 122.770 122.770 119.546 3.224 RESID 24 (T): HA 4.012 4.012 4.617 -0.605 RESID 24 (T): H 8.782 8.782 7.852 0.930 RESID 25 (F): N 122.423 122.423 128.358 -5.935 RESID 25 (F): HA 5.404 5.404 4.687 0.717 RESID 25 (F): H 8.328 8.328 9.065 -0.737 RESID 26 (I): N 123.029 123.029 123.216 -0.187 RESID 26 (I): HA 4.614 4.614 4.627 -0.013 RESID 26 (I): H 9.138 9.138 8.973 0.165 RESID 27 (K): N 127.077 127.077 127.568 -0.491 RESID 27 (K): HA 4.163 4.163 4.397 -0.234 RESID 27 (K): H 8.335 8.335 8.327 0.008 RESID 28 (C): N 120.248 120.248 121.648 -1.400 RESID 28 (C): HA 4.659 4.659 4.882 -0.223 RESID 28 (C): H 8.618 8.618 8.542 0.076 RESID 29 (P): HA 4.426 4.426 4.389 0.037 RESID 30 (K): N 115.643 115.643 118.695 -3.052 RESID 30 (K): HA 3.949 3.949 3.774 0.175 RESID 30 (K): H 8.002 8.002 8.207 -0.205 RESID 31 (F): N 116.470 116.470 116.454 0.016 RESID 31 (F): HA 4.504 4.504 4.736 -0.232 RESID 31 (F): H 6.308 6.308 7.294 -0.986 RESID 32 (D): HA 4.144 4.144 4.456 -0.312 RESID 33 (N): N 113.110 113.110 115.710 -2.600 RESID 33 (N): HA 4.673 4.673 4.752 -0.079 RESID 33 (N): H 8.564 8.564 8.156 0.408 RESID 34 (K): N 120.347 120.347 118.308 2.039 RESID 34 (K): HA 4.984 4.984 4.446 0.538 RESID 34 (K): H 7.914 7.914 7.991 -0.077 RESID 35 (K): N 117.863 117.863 118.314 -0.451 RESID 35 (K): HA 4.608 4.608 4.342 0.266 RESID 35 (K): H 7.005 7.005 7.450 -0.445 RESID 36 (C): N 118.915 118.915 119.680 -0.765 RESID 36 (C): HA 4.857 4.857 4.366 0.491 RESID 36 (C): H 8.817 8.817 8.869 -0.052 RESID 37 (T): N 121.008 121.008 113.365 7.643 RESID 37 (T): HA 4.300 4.300 4.484 -0.184 RESID 37 (T): H 9.980 9.980 8.562 1.418 RESID 38 (K): N 122.326 122.326 120.491 1.835 RESID 38 (K): HA 4.137 4.137 4.499 -0.362 RESID 38 (K): H 7.287 7.287 7.546 -0.259 RESID 39 (D): N 125.238 125.238 120.592 4.646 RESID 39 (D): HA 4.578 4.578 4.637 -0.059 RESID 39 (D): H 8.817 8.817 8.640 0.177 RESID 40 (N): N 114.713 114.713 121.872 -7.159 RESID 40 (N): HA 4.272 4.272 4.378 -0.106 RESID 40 (N): H 9.532 9.532 8.920 0.612 RESID 41 (N): N 120.080 120.080 116.217 3.863 RESID 41 (N): HA 4.717 4.717 4.612 0.105 RESID 41 (N): H 7.742 7.742 7.897 -0.155 RESID 42 (K): N 118.956 118.956 119.969 -1.013 RESID 42 (K): HA 4.346 4.346 4.625 -0.279 RESID 42 (K): H 8.397 8.397 8.182 0.215 RESID 43 (C): N 112.235 112.235 119.458 -7.223 RESID 43 (C): HA 5.335 5.335 5.262 0.073 RESID 43 (C): H 7.397 7.397 8.449 -1.052 RESID 44 (T): N 112.586 112.586 114.352 -1.766 RESID 44 (T): HA 5.221 5.221 4.998 0.223 RESID 44 (T): H 8.674 8.674 8.108 0.566 RESID 45 (V): N 121.814 121.814 124.035 -2.221 RESID 45 (V): HA 4.430 4.430 4.098 0.332 RESID 45 (V): H 8.555 8.555 9.088 -0.533 RESID 46 (D): N 126.626 126.626 126.788 -0.162 RESID 46 (D): HA 5.334 5.334 4.956 0.378 RESID 46 (D): H 8.519 8.519 8.160 0.359 RESID 47 (T): N 114.334 114.334 119.726 -5.392 RESID 47 (T): HA 4.187 4.187 4.539 -0.352 RESID 47 (T): H 9.116 9.116 8.839 0.277 RESID 48 (Y): N 124.010 124.010 121.041 2.969 RESID 48 (Y): HA 4.374 4.374 4.663 -0.289 RESID 48 (Y): H 8.803 8.803 8.084 0.719 RESID 49 (N): N 113.668 113.668 116.365 -2.697 RESID 49 (N): HA 4.475 4.475 4.664 -0.189 RESID 49 (N): H 7.433 7.433 7.994 -0.561 RESID 50 (N): N 117.403 117.403 118.687 -1.284 RESID 50 (N): HA 4.199 4.199 4.391 -0.192 RESID 50 (N): H 7.863 7.863 7.949 -0.086 RESID 51 (A): N 121.102 121.102 125.555 -4.453 RESID 51 (A): HA 4.437 4.437 4.395 0.042 RESID 51 (A): H 7.853 7.853 7.641 0.212 RESID 52 (V): N 126.326 126.326 122.794 3.532 RESID 52 (V): HA 4.875 4.875 4.748 0.127 RESID 52 (V): H 8.297 8.297 8.368 -0.071 RESID 53 (D): N 125.100 125.100 130.241 -5.141 RESID 53 (D): HA 4.795 4.795 4.930 -0.135 RESID 53 (D): H 8.519 8.519 8.726 -0.207 RESID 54 (C): N 126.377 126.377 117.945 8.432 RESID 54 (C): HA 4.678 4.678 4.367 0.311 RESID 54 (C): H 8.609 8.609 8.030 0.579 N HA C CA CB H RESID 3 (Y): -4.056 0.047 ----- ----- ----- 0.185 RESID 4 (T): -3.127 0.298 ----- ----- ----- -0.008 RESID 5 (G): 2.825 ----- ----- ----- ----- 1.090 RESID 6 (K): 4.113 0.206 ----- ----- ----- 0.561 RESID 7 (C): 5.771 1.244 ----- ----- ----- 1.092 RESID 8 (T): 0.594 -0.014 ----- ----- ----- 0.666 RESID 9 (K): 1.909 -0.520 ----- ----- ----- 0.548 RESID 10 (S): -0.551 -0.221 ----- ----- ----- 1.397 RESID 11 (K): -0.302 -0.291 ----- ----- ----- -1.137 RESID 12 (N): 1.110 0.108 ----- ----- ----- -0.729 RESID 13 (E): -7.766 0.302 ----- ----- ----- -1.006 RESID 14 (C): -3.709 -0.383 ----- ----- ----- 0.463 RESID 15 (K): -19.497 0.257 ----- ----- ----- 0.104 RESID 16 (Y): 5.665 0.106 ----- ----- ----- 0.984 RESID 17 (K): 0.572 0.054 ----- ----- ----- 0.193 RESID 18 (N): -0.358 -0.289 ----- ----- ----- -0.607 RESID 19 (D): -4.423 -0.055 ----- ----- ----- -0.062 RESID 20 (A): 1.871 0.006 ----- ----- ----- -0.420 RESID 21 (G): 21.789 ----- ----- ----- ----- 0.178 RESID 22 (K): -2.839 0.216 ----- ----- ----- -0.303 RESID 23 (D): 2.552 -0.295 ----- ----- ----- 0.346 RESID 24 (T): 3.224 -0.605 ----- ----- ----- 0.930 RESID 25 (F): -5.935 0.717 ----- ----- ----- -0.737 RESID 26 (I): -0.187 -0.013 ----- ----- ----- 0.165 RESID 27 (K): -0.491 -0.234 ----- ----- ----- 0.008 RESID 28 (C): -1.400 -0.223 ----- ----- ----- 0.076 RESID 29 (P): ----- 0.037 ----- ----- ----- ----- RESID 30 (K): -3.052 0.175 ----- ----- ----- -0.205 RESID 31 (F): 0.016 -0.232 ----- ----- ----- -0.986 RESID 32 (D): ----- -0.312 ----- ----- ----- ----- RESID 33 (N): -2.600 -0.079 ----- ----- ----- 0.408 RESID 34 (K): 2.039 0.538 ----- ----- ----- -0.077 RESID 35 (K): -0.451 0.266 ----- ----- ----- -0.445 RESID 36 (C): -0.765 0.491 ----- ----- ----- -0.052 RESID 37 (T): 7.643 -0.184 ----- ----- ----- 1.418 RESID 38 (K): 1.835 -0.362 ----- ----- ----- -0.259 RESID 39 (D): 4.646 -0.059 ----- ----- ----- 0.177 RESID 40 (N): -7.159 -0.106 ----- ----- ----- 0.612 RESID 41 (N): 3.863 0.105 ----- ----- ----- -0.155 RESID 42 (K): -1.013 -0.279 ----- ----- ----- 0.215 RESID 43 (C): -7.223 0.073 ----- ----- ----- -1.052 RESID 44 (T): -1.766 0.223 ----- ----- ----- 0.566 RESID 45 (V): -2.221 0.332 ----- ----- ----- -0.533 RESID 46 (D): -0.162 0.378 ----- ----- ----- 0.359 RESID 47 (T): -5.392 -0.352 ----- ----- ----- 0.277 RESID 48 (Y): 2.969 -0.289 ----- ----- ----- 0.719 RESID 49 (N): -2.697 -0.189 ----- ----- ----- -0.561 RESID 50 (N): -1.284 -0.192 ----- ----- ----- -0.086 RESID 51 (A): -4.453 0.042 ----- ----- ----- 0.212 RESID 52 (V): 3.532 0.127 ----- ----- ----- -0.071 RESID 53 (D): -5.141 -0.135 ----- ----- ----- -0.207 RESID 54 (C): 8.432 0.311 ----- ----- ----- 0.579 DATA CS_STAT_INFO N RMS: 5.505 ppm Count: 51 Average Difference: 0.264 +/- 5.554 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 55 Average Difference: -0.011 +/- 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: 0.613 ppm Count: 51 Average Difference: -0.106 +/- 0.610 ppm