For BMRB entry 25092: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 123.705 -2.359 RESID 2 (I): H 8.707 8.707 8.109 0.598 RESID 3 (H): N 125.254 125.254 125.394 -0.140 RESID 3 (H): H 9.080 9.080 8.351 0.729 RESID 4 (S): N 118.107 118.107 119.217 -1.110 RESID 4 (S): H 8.946 8.946 8.533 0.413 RESID 5 (S): N 114.278 114.278 118.012 -3.734 RESID 5 (S): H 8.753 8.753 8.436 0.317 RESID 6 (V): N 120.995 120.995 125.648 -4.653 RESID 6 (V): H 8.270 8.270 8.822 -0.552 RESID 7 (K): N 128.801 128.801 127.869 0.932 RESID 7 (K): H 9.202 9.202 7.990 1.212 RESID 8 (R): N 120.582 120.582 121.058 -0.476 RESID 8 (R): H 8.446 8.446 8.479 -0.033 RESID 9 (W): N 131.711 131.711 130.616 1.095 RESID 9 (W): H 8.969 8.969 8.820 0.149 RESID 14 (A): N 124.141 124.141 125.104 -0.963 RESID 14 (A): H 9.341 9.341 8.116 1.225 RESID 15 (V): N 115.416 115.416 122.802 -7.386 RESID 15 (V): H 8.516 8.516 8.611 -0.095 RESID 17 (I): N 122.124 122.124 129.117 -6.993 RESID 17 (I): H 8.069 8.069 8.306 -0.237 RESID 19 (A): N 130.051 130.051 127.085 2.966 RESID 19 (A): H 9.513 9.513 8.572 0.941 RESID 20 (T): N 108.945 108.945 115.807 -6.862 RESID 20 (T): H 8.576 8.576 8.244 0.332 RESID 21 (L): N 121.150 121.150 122.009 -0.859 RESID 21 (L): H 7.105 7.105 7.864 -0.759 RESID 22 (M): N 117.925 117.925 119.213 -1.288 RESID 22 (M): H 7.601 7.601 7.604 -0.003 RESID 23 (Q): N 116.324 116.324 117.697 -1.373 RESID 23 (Q): H 7.997 7.997 8.035 -0.038 RESID 24 (A): N 122.090 122.090 122.388 -0.298 RESID 24 (A): H 7.711 7.711 7.471 0.240 RESID 25 (L): N 115.349 115.349 117.041 -1.692 RESID 25 (L): H 7.493 7.493 7.588 -0.095 RESID 26 (N): N 118.502 118.502 116.433 2.069 RESID 26 (N): H 7.967 7.967 7.515 0.452 RESID 27 (L): N 119.031 119.031 113.625 5.406 RESID 27 (L): H 8.216 8.216 8.179 0.037 RESID 28 (N): N 120.652 120.652 117.123 3.529 RESID 28 (N): H 8.767 8.767 8.342 0.425 RESID 29 (I): N 120.521 120.521 119.647 0.874 RESID 29 (I): H 8.518 8.518 8.566 -0.048 RESID 30 (D): N 121.678 121.678 120.748 0.930 RESID 30 (D): H 9.108 9.108 8.655 0.453 RESID 31 (D): N 121.847 121.847 118.862 2.985 RESID 31 (D): H 8.091 8.091 8.177 -0.086 RESID 32 (E): N 121.021 121.021 120.312 0.709 RESID 32 (E): H 8.664 8.664 8.614 0.050 RESID 33 (V): N 115.250 115.250 118.578 -3.328 RESID 33 (V): H 8.483 8.483 8.594 -0.111 RESID 34 (K): N 122.218 122.218 124.951 -2.733 RESID 34 (K): H 8.962 8.962 8.543 0.419 RESID 35 (I): N 124.281 124.281 128.856 -4.575 RESID 35 (I): H 8.821 8.821 8.521 0.300 RESID 36 (D): N 126.160 126.160 128.402 -2.242 RESID 36 (D): H 9.002 9.002 8.449 0.553 RESID 37 (L): N 123.524 123.524 123.734 -0.210 RESID 37 (L): H 8.642 8.642 8.463 0.179 RESID 38 (V): N 126.792 126.792 124.779 2.013 RESID 38 (V): H 8.773 8.773 7.954 0.819 RESID 39 (D): N 127.349 127.349 126.080 1.269 RESID 39 (D): H 9.168 9.168 9.018 0.150 RESID 40 (G): N 103.109 103.109 103.267 -0.158 RESID 40 (G): H 8.431 8.431 8.368 0.063 RESID 41 (K): N 117.131 117.131 118.985 -1.854 RESID 41 (K): H 7.687 7.687 7.718 -0.031 RESID 42 (L): N 119.995 119.995 122.157 -2.162 RESID 42 (L): H 8.598 8.598 8.472 0.126 RESID 43 (I): N 123.912 123.912 126.616 -2.704 RESID 43 (I): H 9.096 9.096 8.892 0.204 RESID 44 (I): N 126.851 126.851 129.143 -2.292 RESID 44 (I): H 9.445 9.445 8.431 1.014 RESID 45 (E): N 127.013 127.013 127.691 -0.678 RESID 45 (E): H 8.975 8.975 8.260 0.715 RESID 47 (V): N 124.329 124.329 126.445 -2.116 RESID 47 (V): H 7.924 7.924 8.478 -0.554 RESID 48 (R): N 126.777 126.777 126.344 0.433 RESID 48 (R): H 8.675 8.675 8.207 0.468 RESID 49 (K): N 124.091 124.091 125.817 -1.726 RESID 49 (K): H 8.574 8.574 8.669 -0.095 N HA C CA CB H RESID 3 (H): -0.140 ----- ----- ----- ----- 0.729 RESID 4 (S): -1.110 ----- ----- ----- ----- 0.413 RESID 5 (S): -3.734 ----- ----- ----- ----- 0.317 RESID 6 (V): -4.653 ----- ----- ----- ----- -0.552 RESID 7 (K): 0.932 ----- ----- ----- ----- 1.212 RESID 8 (R): -0.476 ----- ----- ----- ----- -0.033 RESID 9 (W): 1.095 ----- ----- ----- ----- 0.149 RESID 14 (A): -0.963 ----- ----- ----- ----- 1.225 RESID 15 (V): -7.386 ----- ----- ----- ----- -0.095 RESID 17 (I): -6.993 ----- ----- ----- ----- -0.237 RESID 19 (A): 2.966 ----- ----- ----- ----- 0.941 RESID 20 (T): -6.862 ----- ----- ----- ----- 0.332 RESID 21 (L): -0.859 ----- ----- ----- ----- -0.759 RESID 22 (M): -1.288 ----- ----- ----- ----- -0.003 RESID 23 (Q): -1.373 ----- ----- ----- ----- -0.038 RESID 24 (A): -0.298 ----- ----- ----- ----- 0.240 RESID 25 (L): -1.692 ----- ----- ----- ----- -0.095 RESID 26 (N): 2.069 ----- ----- ----- ----- 0.452 RESID 27 (L): 5.406 ----- ----- ----- ----- 0.037 RESID 28 (N): 3.529 ----- ----- ----- ----- 0.425 RESID 29 (I): 0.874 ----- ----- ----- ----- -0.048 RESID 30 (D): 0.930 ----- ----- ----- ----- 0.453 RESID 31 (D): 2.985 ----- ----- ----- ----- -0.086 RESID 32 (E): 0.709 ----- ----- ----- ----- 0.050 RESID 33 (V): -3.328 ----- ----- ----- ----- -0.111 RESID 34 (K): -2.733 ----- ----- ----- ----- 0.419 RESID 35 (I): -4.575 ----- ----- ----- ----- 0.300 RESID 36 (D): -2.242 ----- ----- ----- ----- 0.553 RESID 37 (L): -0.210 ----- ----- ----- ----- 0.179 RESID 38 (V): 2.013 ----- ----- ----- ----- 0.819 RESID 39 (D): 1.269 ----- ----- ----- ----- 0.150 RESID 40 (G): -0.158 ----- ----- ----- ----- 0.063 RESID 41 (K): -1.854 ----- ----- ----- ----- -0.031 RESID 42 (L): -2.162 ----- ----- ----- ----- 0.126 RESID 43 (I): -2.704 ----- ----- ----- ----- 0.204 RESID 44 (I): -2.292 ----- ----- ----- ----- 1.014 RESID 45 (E): -0.678 ----- ----- ----- ----- 0.715 RESID 47 (V): -2.116 ----- ----- ----- ----- -0.554 RESID 48 (R): 0.433 ----- ----- ----- ----- 0.468 RESID 49 (K): -1.726 ----- ----- ----- ----- -0.095 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 41 Average Difference: 1.018 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 41 Average Difference: -0.240 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 120.638 0.708 RESID 2 (I): H 8.707 8.707 8.146 0.561 RESID 3 (H): N 125.254 125.254 125.638 -0.384 RESID 3 (H): H 9.080 9.080 8.681 0.399 RESID 4 (S): N 118.107 118.107 119.490 -1.383 RESID 4 (S): H 8.946 8.946 8.362 0.584 RESID 5 (S): N 114.278 114.278 119.390 -5.112 RESID 5 (S): H 8.753 8.753 8.483 0.270 RESID 6 (V): N 120.995 120.995 125.514 -4.519 RESID 6 (V): H 8.270 8.270 8.696 -0.426 RESID 7 (K): N 128.801 128.801 128.204 0.597 RESID 7 (K): H 9.202 9.202 8.083 1.119 RESID 8 (R): N 120.582 120.582 120.659 -0.077 RESID 8 (R): H 8.446 8.446 8.465 -0.019 RESID 9 (W): N 131.711 131.711 130.504 1.207 RESID 9 (W): H 8.969 8.969 9.043 -0.074 RESID 14 (A): N 124.141 124.141 127.419 -3.278 RESID 14 (A): H 9.341 9.341 8.610 0.731 RESID 15 (V): N 115.416 115.416 121.834 -6.418 RESID 15 (V): H 8.516 8.516 8.521 -0.005 RESID 17 (I): N 122.124 122.124 126.849 -4.725 RESID 17 (I): H 8.069 8.069 8.116 -0.047 RESID 19 (A): N 130.051 130.051 125.672 4.379 RESID 19 (A): H 9.513 9.513 8.592 0.921 RESID 20 (T): N 108.945 108.945 112.314 -3.369 RESID 20 (T): H 8.576 8.576 8.270 0.306 RESID 21 (L): N 121.150 121.150 121.961 -0.811 RESID 21 (L): H 7.105 7.105 7.671 -0.566 RESID 22 (M): N 117.925 117.925 118.135 -0.210 RESID 22 (M): H 7.601 7.601 7.496 0.105 RESID 23 (Q): N 116.324 116.324 118.552 -2.228 RESID 23 (Q): H 7.997 7.997 8.410 -0.413 RESID 24 (A): N 122.090 122.090 121.558 0.532 RESID 24 (A): H 7.711 7.711 7.522 0.189 RESID 25 (L): N 115.349 115.349 116.934 -1.585 RESID 25 (L): H 7.493 7.493 7.587 -0.094 RESID 26 (N): N 118.502 118.502 116.545 1.957 RESID 26 (N): H 7.967 7.967 7.691 0.276 RESID 27 (L): N 119.031 119.031 114.545 4.486 RESID 27 (L): H 8.216 8.216 8.050 0.166 RESID 28 (N): N 120.652 120.652 118.982 1.670 RESID 28 (N): H 8.767 8.767 8.381 0.386 RESID 29 (I): N 120.521 120.521 121.141 -0.620 RESID 29 (I): H 8.518 8.518 8.386 0.132 RESID 30 (D): N 121.678 121.678 123.602 -1.924 RESID 30 (D): H 9.108 9.108 8.585 0.523 RESID 31 (D): N 121.847 121.847 119.431 2.416 RESID 31 (D): H 8.091 8.091 7.897 0.194 RESID 32 (E): N 121.021 121.021 120.491 0.530 RESID 32 (E): H 8.664 8.664 8.371 0.293 RESID 33 (V): N 115.250 115.250 117.748 -2.498 RESID 33 (V): H 8.483 8.483 8.561 -0.078 RESID 34 (K): N 122.218 122.218 125.747 -3.529 RESID 34 (K): H 8.962 8.962 8.774 0.188 RESID 35 (I): N 124.281 124.281 129.596 -5.315 RESID 35 (I): H 8.821 8.821 8.525 0.296 RESID 36 (D): N 126.160 126.160 128.669 -2.509 RESID 36 (D): H 9.002 9.002 8.693 0.309 RESID 37 (L): N 123.524 123.524 122.920 0.604 RESID 37 (L): H 8.642 8.642 8.353 0.289 RESID 38 (V): N 126.792 126.792 127.624 -0.832 RESID 38 (V): H 8.773 8.773 8.252 0.521 RESID 39 (D): N 127.349 127.349 127.370 -0.021 RESID 39 (D): H 9.168 9.168 9.089 0.079 RESID 40 (G): N 103.109 103.109 102.079 1.030 RESID 40 (G): H 8.431 8.431 8.331 0.100 RESID 41 (K): N 117.131 117.131 119.959 -2.828 RESID 41 (K): H 7.687 7.687 7.637 0.050 RESID 42 (L): N 119.995 119.995 123.552 -3.557 RESID 42 (L): H 8.598 8.598 8.587 0.011 RESID 43 (I): N 123.912 123.912 126.818 -2.906 RESID 43 (I): H 9.096 9.096 9.061 0.035 RESID 44 (I): N 126.851 126.851 129.498 -2.647 RESID 44 (I): H 9.445 9.445 8.341 1.104 RESID 45 (E): N 127.013 127.013 129.752 -2.739 RESID 45 (E): H 8.975 8.975 8.597 0.378 RESID 47 (V): N 124.329 124.329 123.107 1.222 RESID 47 (V): H 7.924 7.924 8.305 -0.381 RESID 48 (R): N 126.777 126.777 129.172 -2.395 RESID 48 (R): H 8.675 8.675 8.661 0.014 RESID 49 (K): N 124.091 124.091 122.027 2.064 RESID 49 (K): H 8.574 8.574 8.589 -0.015 N HA C CA CB H RESID 3 (H): -0.384 ----- ----- ----- ----- 0.399 RESID 4 (S): -1.383 ----- ----- ----- ----- 0.584 RESID 5 (S): -5.112 ----- ----- ----- ----- 0.270 RESID 6 (V): -4.519 ----- ----- ----- ----- -0.426 RESID 7 (K): 0.597 ----- ----- ----- ----- 1.119 RESID 8 (R): -0.077 ----- ----- ----- ----- -0.019 RESID 9 (W): 1.207 ----- ----- ----- ----- -0.074 RESID 14 (A): -3.278 ----- ----- ----- ----- 0.731 RESID 15 (V): -6.418 ----- ----- ----- ----- -0.005 RESID 17 (I): -4.725 ----- ----- ----- ----- -0.047 RESID 19 (A): 4.379 ----- ----- ----- ----- 0.921 RESID 20 (T): -3.369 ----- ----- ----- ----- 0.306 RESID 21 (L): -0.811 ----- ----- ----- ----- -0.566 RESID 22 (M): -0.210 ----- ----- ----- ----- 0.105 RESID 23 (Q): -2.228 ----- ----- ----- ----- -0.413 RESID 24 (A): 0.532 ----- ----- ----- ----- 0.189 RESID 25 (L): -1.585 ----- ----- ----- ----- -0.094 RESID 26 (N): 1.957 ----- ----- ----- ----- 0.276 RESID 27 (L): 4.486 ----- ----- ----- ----- 0.166 RESID 28 (N): 1.670 ----- ----- ----- ----- 0.386 RESID 29 (I): -0.620 ----- ----- ----- ----- 0.132 RESID 30 (D): -1.924 ----- ----- ----- ----- 0.523 RESID 31 (D): 2.416 ----- ----- ----- ----- 0.194 RESID 32 (E): 0.530 ----- ----- ----- ----- 0.293 RESID 33 (V): -2.498 ----- ----- ----- ----- -0.078 RESID 34 (K): -3.529 ----- ----- ----- ----- 0.188 RESID 35 (I): -5.315 ----- ----- ----- ----- 0.296 RESID 36 (D): -2.509 ----- ----- ----- ----- 0.309 RESID 37 (L): 0.604 ----- ----- ----- ----- 0.289 RESID 38 (V): -0.832 ----- ----- ----- ----- 0.521 RESID 39 (D): -0.021 ----- ----- ----- ----- 0.079 RESID 40 (G): 1.030 ----- ----- ----- ----- 0.100 RESID 41 (K): -2.828 ----- ----- ----- ----- 0.050 RESID 42 (L): -3.557 ----- ----- ----- ----- 0.011 RESID 43 (I): -2.906 ----- ----- ----- ----- 0.035 RESID 44 (I): -2.647 ----- ----- ----- ----- 1.104 RESID 45 (E): -2.739 ----- ----- ----- ----- 0.378 RESID 47 (V): 1.222 ----- ----- ----- ----- -0.381 RESID 48 (R): -2.395 ----- ----- ----- ----- 0.014 RESID 49 (K): 2.064 ----- ----- ----- ----- -0.015 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 41 Average Difference: 1.098 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 41 Average Difference: -0.205 +/- 0.367 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 121.789 -0.443 RESID 2 (I): H 8.707 8.707 8.155 0.552 RESID 3 (H): N 125.254 125.254 124.250 1.004 RESID 3 (H): H 9.080 9.080 8.344 0.736 RESID 4 (S): N 118.107 118.107 119.544 -1.437 RESID 4 (S): H 8.946 8.946 8.597 0.349 RESID 5 (S): N 114.278 114.278 118.605 -4.327 RESID 5 (S): H 8.753 8.753 8.414 0.339 RESID 6 (V): N 120.995 120.995 123.710 -2.715 RESID 6 (V): H 8.270 8.270 8.710 -0.440 RESID 7 (K): N 128.801 128.801 128.500 0.301 RESID 7 (K): H 9.202 9.202 8.425 0.777 RESID 8 (R): N 120.582 120.582 120.979 -0.397 RESID 8 (R): H 8.446 8.446 8.518 -0.072 RESID 9 (W): N 131.711 131.711 130.414 1.297 RESID 9 (W): H 8.969 8.969 8.810 0.159 RESID 14 (A): N 124.141 124.141 124.925 -0.784 RESID 14 (A): H 9.341 9.341 8.667 0.674 RESID 15 (V): N 115.416 115.416 121.847 -6.431 RESID 15 (V): H 8.516 8.516 8.577 -0.061 RESID 17 (I): N 122.124 122.124 126.315 -4.191 RESID 17 (I): H 8.069 8.069 8.183 -0.114 RESID 19 (A): N 130.051 130.051 128.838 1.213 RESID 19 (A): H 9.513 9.513 8.582 0.931 RESID 20 (T): N 108.945 108.945 112.100 -3.155 RESID 20 (T): H 8.576 8.576 8.263 0.313 RESID 21 (L): N 121.150 121.150 122.729 -1.579 RESID 21 (L): H 7.105 7.105 7.373 -0.268 RESID 22 (M): N 117.925 117.925 118.566 -0.641 RESID 22 (M): H 7.601 7.601 8.217 -0.616 RESID 23 (Q): N 116.324 116.324 117.955 -1.631 RESID 23 (Q): H 7.997 7.997 7.924 0.073 RESID 24 (A): N 122.090 122.090 122.103 -0.013 RESID 24 (A): H 7.711 7.711 7.502 0.209 RESID 25 (L): N 115.349 115.349 117.173 -1.824 RESID 25 (L): H 7.493 7.493 8.108 -0.615 RESID 26 (N): N 118.502 118.502 116.071 2.431 RESID 26 (N): H 7.967 7.967 7.497 0.470 RESID 27 (L): N 119.031 119.031 115.179 3.852 RESID 27 (L): H 8.216 8.216 8.170 0.046 RESID 28 (N): N 120.652 120.652 118.230 2.422 RESID 28 (N): H 8.767 8.767 8.589 0.178 RESID 29 (I): N 120.521 120.521 121.118 -0.597 RESID 29 (I): H 8.518 8.518 8.343 0.175 RESID 30 (D): N 121.678 121.678 123.843 -2.165 RESID 30 (D): H 9.108 9.108 8.609 0.499 RESID 31 (D): N 121.847 121.847 119.926 1.921 RESID 31 (D): H 8.091 8.091 7.852 0.239 RESID 32 (E): N 121.021 121.021 124.491 -3.470 RESID 32 (E): H 8.664 8.664 8.753 -0.089 RESID 33 (V): N 115.250 115.250 120.041 -4.791 RESID 33 (V): H 8.483 8.483 8.286 0.197 RESID 34 (K): N 122.218 122.218 126.736 -4.518 RESID 34 (K): H 8.962 8.962 8.812 0.150 RESID 35 (I): N 124.281 124.281 129.008 -4.727 RESID 35 (I): H 8.821 8.821 8.284 0.537 RESID 36 (D): N 126.160 126.160 129.078 -2.918 RESID 36 (D): H 9.002 9.002 8.375 0.627 RESID 37 (L): N 123.524 123.524 123.602 -0.078 RESID 37 (L): H 8.642 8.642 8.564 0.078 RESID 38 (V): N 126.792 126.792 125.390 1.402 RESID 38 (V): H 8.773 8.773 8.300 0.473 RESID 39 (D): N 127.349 127.349 127.805 -0.456 RESID 39 (D): H 9.168 9.168 9.193 -0.025 RESID 40 (G): N 103.109 103.109 104.617 -1.508 RESID 40 (G): H 8.431 8.431 8.365 0.066 RESID 41 (K): N 117.131 117.131 119.932 -2.801 RESID 41 (K): H 7.687 7.687 7.685 0.002 RESID 42 (L): N 119.995 119.995 122.796 -2.801 RESID 42 (L): H 8.598 8.598 8.583 0.015 RESID 43 (I): N 123.912 123.912 126.329 -2.417 RESID 43 (I): H 9.096 9.096 8.891 0.205 RESID 44 (I): N 126.851 126.851 129.069 -2.218 RESID 44 (I): H 9.445 9.445 8.459 0.986 RESID 45 (E): N 127.013 127.013 129.171 -2.158 RESID 45 (E): H 8.975 8.975 8.534 0.441 RESID 47 (V): N 124.329 124.329 125.455 -1.126 RESID 47 (V): H 7.924 7.924 8.760 -0.836 RESID 48 (R): N 126.777 126.777 127.235 -0.458 RESID 48 (R): H 8.675 8.675 8.301 0.374 RESID 49 (K): N 124.091 124.091 127.024 -2.933 RESID 49 (K): H 8.574 8.574 8.476 0.098 N HA C CA CB H RESID 3 (H): 1.004 ----- ----- ----- ----- 0.736 RESID 4 (S): -1.437 ----- ----- ----- ----- 0.349 RESID 5 (S): -4.327 ----- ----- ----- ----- 0.339 RESID 6 (V): -2.715 ----- ----- ----- ----- -0.440 RESID 7 (K): 0.301 ----- ----- ----- ----- 0.777 RESID 8 (R): -0.397 ----- ----- ----- ----- -0.072 RESID 9 (W): 1.297 ----- ----- ----- ----- 0.159 RESID 14 (A): -0.784 ----- ----- ----- ----- 0.674 RESID 15 (V): -6.431 ----- ----- ----- ----- -0.061 RESID 17 (I): -4.191 ----- ----- ----- ----- -0.114 RESID 19 (A): 1.213 ----- ----- ----- ----- 0.931 RESID 20 (T): -3.155 ----- ----- ----- ----- 0.313 RESID 21 (L): -1.579 ----- ----- ----- ----- -0.268 RESID 22 (M): -0.641 ----- ----- ----- ----- -0.616 RESID 23 (Q): -1.631 ----- ----- ----- ----- 0.073 RESID 24 (A): -0.013 ----- ----- ----- ----- 0.209 RESID 25 (L): -1.824 ----- ----- ----- ----- -0.615 RESID 26 (N): 2.431 ----- ----- ----- ----- 0.470 RESID 27 (L): 3.852 ----- ----- ----- ----- 0.046 RESID 28 (N): 2.422 ----- ----- ----- ----- 0.178 RESID 29 (I): -0.597 ----- ----- ----- ----- 0.175 RESID 30 (D): -2.165 ----- ----- ----- ----- 0.499 RESID 31 (D): 1.921 ----- ----- ----- ----- 0.239 RESID 32 (E): -3.470 ----- ----- ----- ----- -0.089 RESID 33 (V): -4.791 ----- ----- ----- ----- 0.197 RESID 34 (K): -4.518 ----- ----- ----- ----- 0.150 RESID 35 (I): -4.727 ----- ----- ----- ----- 0.537 RESID 36 (D): -2.918 ----- ----- ----- ----- 0.627 RESID 37 (L): -0.078 ----- ----- ----- ----- 0.078 RESID 38 (V): 1.402 ----- ----- ----- ----- 0.473 RESID 39 (D): -0.456 ----- ----- ----- ----- -0.025 RESID 40 (G): -1.508 ----- ----- ----- ----- 0.066 RESID 41 (K): -2.801 ----- ----- ----- ----- 0.002 RESID 42 (L): -2.801 ----- ----- ----- ----- 0.015 RESID 43 (I): -2.417 ----- ----- ----- ----- 0.205 RESID 44 (I): -2.218 ----- ----- ----- ----- 0.986 RESID 45 (E): -2.158 ----- ----- ----- ----- 0.441 RESID 47 (V): -1.126 ----- ----- ----- ----- -0.836 RESID 48 (R): -0.458 ----- ----- ----- ----- 0.374 RESID 49 (K): -2.933 ----- ----- ----- ----- 0.098 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 41 Average Difference: 1.363 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 41 Average Difference: -0.191 +/- 0.399 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 121.214 0.132 RESID 2 (I): H 8.707 8.707 8.004 0.703 RESID 3 (H): N 125.254 125.254 122.797 2.457 RESID 3 (H): H 9.080 9.080 8.279 0.801 RESID 4 (S): N 118.107 118.107 117.766 0.341 RESID 4 (S): H 8.946 8.946 8.547 0.399 RESID 5 (S): N 114.278 114.278 117.349 -3.071 RESID 5 (S): H 8.753 8.753 8.335 0.418 RESID 6 (V): N 120.995 120.995 122.457 -1.462 RESID 6 (V): H 8.270 8.270 8.655 -0.385 RESID 7 (K): N 128.801 128.801 128.280 0.521 RESID 7 (K): H 9.202 9.202 8.301 0.901 RESID 8 (R): N 120.582 120.582 121.482 -0.900 RESID 8 (R): H 8.446 8.446 8.579 -0.133 RESID 9 (W): N 131.711 131.711 130.312 1.399 RESID 9 (W): H 8.969 8.969 8.538 0.431 RESID 14 (A): N 124.141 124.141 124.644 -0.503 RESID 14 (A): H 9.341 9.341 8.785 0.556 RESID 15 (V): N 115.416 115.416 121.206 -5.790 RESID 15 (V): H 8.516 8.516 8.500 0.016 RESID 17 (I): N 122.124 122.124 125.919 -3.795 RESID 17 (I): H 8.069 8.069 8.378 -0.309 RESID 19 (A): N 130.051 130.051 124.434 5.617 RESID 19 (A): H 9.513 9.513 8.585 0.928 RESID 20 (T): N 108.945 108.945 115.393 -6.448 RESID 20 (T): H 8.576 8.576 8.183 0.393 RESID 21 (L): N 121.150 121.150 121.694 -0.544 RESID 21 (L): H 7.105 7.105 7.663 -0.558 RESID 22 (M): N 117.925 117.925 118.198 -0.273 RESID 22 (M): H 7.601 7.601 7.546 0.055 RESID 23 (Q): N 116.324 116.324 117.988 -1.664 RESID 23 (Q): H 7.997 7.997 8.124 -0.127 RESID 24 (A): N 122.090 122.090 122.178 -0.088 RESID 24 (A): H 7.711 7.711 7.572 0.139 RESID 25 (L): N 115.349 115.349 116.233 -0.884 RESID 25 (L): H 7.493 7.493 7.503 -0.011 RESID 26 (N): N 118.502 118.502 116.614 1.888 RESID 26 (N): H 7.967 7.967 7.610 0.357 RESID 27 (L): N 119.031 119.031 114.038 4.993 RESID 27 (L): H 8.216 8.216 8.167 0.049 RESID 28 (N): N 120.652 120.652 118.078 2.574 RESID 28 (N): H 8.767 8.767 8.690 0.077 RESID 29 (I): N 120.521 120.521 121.012 -0.491 RESID 29 (I): H 8.518 8.518 8.479 0.039 RESID 30 (D): N 121.678 121.678 122.298 -0.620 RESID 30 (D): H 9.108 9.108 8.559 0.549 RESID 31 (D): N 121.847 121.847 119.455 2.392 RESID 31 (D): H 8.091 8.091 7.982 0.109 RESID 32 (E): N 121.021 121.021 123.783 -2.762 RESID 32 (E): H 8.664 8.664 8.707 -0.043 RESID 33 (V): N 115.250 115.250 119.623 -4.373 RESID 33 (V): H 8.483 8.483 8.057 0.426 RESID 34 (K): N 122.218 122.218 125.271 -3.053 RESID 34 (K): H 8.962 8.962 8.555 0.407 RESID 35 (I): N 124.281 124.281 125.915 -1.634 RESID 35 (I): H 8.821 8.821 8.532 0.289 RESID 36 (D): N 126.160 126.160 128.879 -2.719 RESID 36 (D): H 9.002 9.002 8.622 0.380 RESID 37 (L): N 123.524 123.524 122.764 0.760 RESID 37 (L): H 8.642 8.642 8.597 0.045 RESID 38 (V): N 126.792 126.792 121.408 5.384 RESID 38 (V): H 8.773 8.773 7.751 1.022 RESID 39 (D): N 127.349 127.349 124.731 2.618 RESID 39 (D): H 9.168 9.168 8.992 0.176 RESID 40 (G): N 103.109 103.109 104.015 -0.906 RESID 40 (G): H 8.431 8.431 7.712 0.719 RESID 41 (K): N 117.131 117.131 118.409 -1.278 RESID 41 (K): H 7.687 7.687 7.732 -0.045 RESID 42 (L): N 119.995 119.995 121.830 -1.835 RESID 42 (L): H 8.598 8.598 8.560 0.038 RESID 43 (I): N 123.912 123.912 126.487 -2.575 RESID 43 (I): H 9.096 9.096 8.834 0.262 RESID 44 (I): N 126.851 126.851 129.134 -2.283 RESID 44 (I): H 9.445 9.445 8.425 1.020 RESID 45 (E): N 127.013 127.013 127.659 -0.646 RESID 45 (E): H 8.975 8.975 8.439 0.536 RESID 47 (V): N 124.329 124.329 114.789 9.540 RESID 47 (V): H 7.924 7.924 7.989 -0.065 RESID 48 (R): N 126.777 126.777 123.629 3.148 RESID 48 (R): H 8.675 8.675 8.507 0.168 RESID 49 (K): N 124.091 124.091 127.274 -3.183 RESID 49 (K): H 8.574 8.574 8.663 -0.089 N HA C CA CB H RESID 3 (H): 2.457 ----- ----- ----- ----- 0.801 RESID 4 (S): 0.341 ----- ----- ----- ----- 0.399 RESID 5 (S): -3.071 ----- ----- ----- ----- 0.418 RESID 6 (V): -1.462 ----- ----- ----- ----- -0.385 RESID 7 (K): 0.521 ----- ----- ----- ----- 0.901 RESID 8 (R): -0.900 ----- ----- ----- ----- -0.133 RESID 9 (W): 1.399 ----- ----- ----- ----- 0.431 RESID 14 (A): -0.503 ----- ----- ----- ----- 0.556 RESID 15 (V): -5.790 ----- ----- ----- ----- 0.016 RESID 17 (I): -3.795 ----- ----- ----- ----- -0.309 RESID 19 (A): 5.617 ----- ----- ----- ----- 0.928 RESID 20 (T): -6.448 ----- ----- ----- ----- 0.393 RESID 21 (L): -0.544 ----- ----- ----- ----- -0.558 RESID 22 (M): -0.273 ----- ----- ----- ----- 0.055 RESID 23 (Q): -1.664 ----- ----- ----- ----- -0.127 RESID 24 (A): -0.088 ----- ----- ----- ----- 0.139 RESID 25 (L): -0.884 ----- ----- ----- ----- -0.011 RESID 26 (N): 1.888 ----- ----- ----- ----- 0.357 RESID 27 (L): 4.993 ----- ----- ----- ----- 0.049 RESID 28 (N): 2.574 ----- ----- ----- ----- 0.077 RESID 29 (I): -0.491 ----- ----- ----- ----- 0.039 RESID 30 (D): -0.620 ----- ----- ----- ----- 0.549 RESID 31 (D): 2.392 ----- ----- ----- ----- 0.109 RESID 32 (E): -2.762 ----- ----- ----- ----- -0.043 RESID 33 (V): -4.373 ----- ----- ----- ----- 0.426 RESID 34 (K): -3.053 ----- ----- ----- ----- 0.407 RESID 35 (I): -1.634 ----- ----- ----- ----- 0.289 RESID 36 (D): -2.719 ----- ----- ----- ----- 0.380 RESID 37 (L): 0.760 ----- ----- ----- ----- 0.045 RESID 38 (V): 5.384 ----- ----- ----- ----- 1.022 RESID 39 (D): 2.618 ----- ----- ----- ----- 0.176 RESID 40 (G): -0.906 ----- ----- ----- ----- 0.719 RESID 41 (K): -1.278 ----- ----- ----- ----- -0.045 RESID 42 (L): -1.835 ----- ----- ----- ----- 0.038 RESID 43 (I): -2.575 ----- ----- ----- ----- 0.262 RESID 44 (I): -2.283 ----- ----- ----- ----- 1.020 RESID 45 (E): -0.646 ----- ----- ----- ----- 0.536 RESID 47 (V): 9.540 ----- ----- ----- ----- -0.065 RESID 48 (R): 3.148 ----- ----- ----- ----- 0.168 RESID 49 (K): -3.183 ----- ----- ----- ----- -0.089 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 41 Average Difference: 0.244 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 41 Average Difference: -0.260 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 122.225 -0.879 RESID 2 (I): H 8.707 8.707 8.228 0.479 RESID 3 (H): N 125.254 125.254 127.226 -1.972 RESID 3 (H): H 9.080 9.080 8.748 0.332 RESID 4 (S): N 118.107 118.107 120.031 -1.924 RESID 4 (S): H 8.946 8.946 8.413 0.533 RESID 5 (S): N 114.278 114.278 119.140 -4.862 RESID 5 (S): H 8.753 8.753 8.430 0.323 RESID 6 (V): N 120.995 120.995 122.404 -1.409 RESID 6 (V): H 8.270 8.270 8.523 -0.253 RESID 7 (K): N 128.801 128.801 126.396 2.405 RESID 7 (K): H 9.202 9.202 8.536 0.666 RESID 8 (R): N 120.582 120.582 120.728 -0.146 RESID 8 (R): H 8.446 8.446 8.523 -0.077 RESID 9 (W): N 131.711 131.711 130.496 1.215 RESID 9 (W): H 8.969 8.969 8.552 0.417 RESID 14 (A): N 124.141 124.141 121.733 2.408 RESID 14 (A): H 9.341 9.341 8.240 1.101 RESID 15 (V): N 115.416 115.416 122.197 -6.781 RESID 15 (V): H 8.516 8.516 8.575 -0.059 RESID 17 (I): N 122.124 122.124 125.895 -3.771 RESID 17 (I): H 8.069 8.069 8.341 -0.272 RESID 19 (A): N 130.051 130.051 128.009 2.042 RESID 19 (A): H 9.513 9.513 8.577 0.936 RESID 20 (T): N 108.945 108.945 113.020 -4.075 RESID 20 (T): H 8.576 8.576 8.182 0.394 RESID 21 (L): N 121.150 121.150 122.204 -1.054 RESID 21 (L): H 7.105 7.105 7.741 -0.636 RESID 22 (M): N 117.925 117.925 117.393 0.532 RESID 22 (M): H 7.601 7.601 7.468 0.133 RESID 23 (Q): N 116.324 116.324 117.333 -1.009 RESID 23 (Q): H 7.997 7.997 7.826 0.171 RESID 24 (A): N 122.090 122.090 121.887 0.203 RESID 24 (A): H 7.711 7.711 7.556 0.155 RESID 25 (L): N 115.349 115.349 116.583 -1.234 RESID 25 (L): H 7.493 7.493 7.322 0.171 RESID 26 (N): N 118.502 118.502 116.341 2.161 RESID 26 (N): H 7.967 7.967 7.528 0.439 RESID 27 (L): N 119.031 119.031 115.823 3.208 RESID 27 (L): H 8.216 8.216 7.439 0.777 RESID 28 (N): N 120.652 120.652 117.372 3.280 RESID 28 (N): H 8.767 8.767 8.314 0.453 RESID 29 (I): N 120.521 120.521 121.029 -0.508 RESID 29 (I): H 8.518 8.518 8.424 0.094 RESID 30 (D): N 121.678 121.678 121.969 -0.291 RESID 30 (D): H 9.108 9.108 8.608 0.500 RESID 31 (D): N 121.847 121.847 119.506 2.341 RESID 31 (D): H 8.091 8.091 7.793 0.298 RESID 32 (E): N 121.021 121.021 118.441 2.580 RESID 32 (E): H 8.664 8.664 8.461 0.203 RESID 33 (V): N 115.250 115.250 116.379 -1.129 RESID 33 (V): H 8.483 8.483 8.512 -0.029 RESID 34 (K): N 122.218 122.218 125.950 -3.732 RESID 34 (K): H 8.962 8.962 8.729 0.233 RESID 35 (I): N 124.281 124.281 129.171 -4.890 RESID 35 (I): H 8.821 8.821 8.342 0.479 RESID 36 (D): N 126.160 126.160 129.651 -3.491 RESID 36 (D): H 9.002 9.002 8.713 0.289 RESID 37 (L): N 123.524 123.524 127.035 -3.511 RESID 37 (L): H 8.642 8.642 8.559 0.083 RESID 38 (V): N 126.792 126.792 125.636 1.156 RESID 38 (V): H 8.773 8.773 7.703 1.070 RESID 39 (D): N 127.349 127.349 126.800 0.549 RESID 39 (D): H 9.168 9.168 9.169 -0.001 RESID 40 (G): N 103.109 103.109 102.365 0.744 RESID 40 (G): H 8.431 8.431 8.413 0.018 RESID 41 (K): N 117.131 117.131 120.272 -3.141 RESID 41 (K): H 7.687 7.687 7.751 -0.064 RESID 42 (L): N 119.995 119.995 122.926 -2.931 RESID 42 (L): H 8.598 8.598 8.557 0.041 RESID 43 (I): N 123.912 123.912 126.229 -2.317 RESID 43 (I): H 9.096 9.096 8.741 0.355 RESID 44 (I): N 126.851 126.851 129.965 -3.114 RESID 44 (I): H 9.445 9.445 8.150 1.295 RESID 45 (E): N 127.013 127.013 130.138 -3.125 RESID 45 (E): H 8.975 8.975 8.563 0.412 RESID 47 (V): N 124.329 124.329 123.129 1.200 RESID 47 (V): H 7.924 7.924 8.282 -0.358 RESID 48 (R): N 126.777 126.777 128.177 -1.400 RESID 48 (R): H 8.675 8.675 8.196 0.479 RESID 49 (K): N 124.091 124.091 125.352 -1.261 RESID 49 (K): H 8.574 8.574 8.563 0.011 N HA C CA CB H RESID 3 (H): -1.972 ----- ----- ----- ----- 0.332 RESID 4 (S): -1.924 ----- ----- ----- ----- 0.533 RESID 5 (S): -4.862 ----- ----- ----- ----- 0.323 RESID 6 (V): -1.409 ----- ----- ----- ----- -0.253 RESID 7 (K): 2.405 ----- ----- ----- ----- 0.666 RESID 8 (R): -0.146 ----- ----- ----- ----- -0.077 RESID 9 (W): 1.215 ----- ----- ----- ----- 0.417 RESID 14 (A): 2.408 ----- ----- ----- ----- 1.101 RESID 15 (V): -6.781 ----- ----- ----- ----- -0.059 RESID 17 (I): -3.771 ----- ----- ----- ----- -0.272 RESID 19 (A): 2.042 ----- ----- ----- ----- 0.936 RESID 20 (T): -4.075 ----- ----- ----- ----- 0.394 RESID 21 (L): -1.054 ----- ----- ----- ----- -0.636 RESID 22 (M): 0.532 ----- ----- ----- ----- 0.133 RESID 23 (Q): -1.009 ----- ----- ----- ----- 0.171 RESID 24 (A): 0.203 ----- ----- ----- ----- 0.155 RESID 25 (L): -1.234 ----- ----- ----- ----- 0.171 RESID 26 (N): 2.161 ----- ----- ----- ----- 0.439 RESID 27 (L): 3.208 ----- ----- ----- ----- 0.777 RESID 28 (N): 3.280 ----- ----- ----- ----- 0.453 RESID 29 (I): -0.508 ----- ----- ----- ----- 0.094 RESID 30 (D): -0.291 ----- ----- ----- ----- 0.500 RESID 31 (D): 2.341 ----- ----- ----- ----- 0.298 RESID 32 (E): 2.580 ----- ----- ----- ----- 0.203 RESID 33 (V): -1.129 ----- ----- ----- ----- -0.029 RESID 34 (K): -3.732 ----- ----- ----- ----- 0.233 RESID 35 (I): -4.890 ----- ----- ----- ----- 0.479 RESID 36 (D): -3.491 ----- ----- ----- ----- 0.289 RESID 37 (L): -3.511 ----- ----- ----- ----- 0.083 RESID 38 (V): 1.156 ----- ----- ----- ----- 1.070 RESID 39 (D): 0.549 ----- ----- ----- ----- -0.001 RESID 40 (G): 0.744 ----- ----- ----- ----- 0.018 RESID 41 (K): -3.141 ----- ----- ----- ----- -0.064 RESID 42 (L): -2.931 ----- ----- ----- ----- 0.041 RESID 43 (I): -2.317 ----- ----- ----- ----- 0.355 RESID 44 (I): -3.114 ----- ----- ----- ----- 1.295 RESID 45 (E): -3.125 ----- ----- ----- ----- 0.412 RESID 47 (V): 1.200 ----- ----- ----- ----- -0.358 RESID 48 (R): -1.400 ----- ----- ----- ----- 0.479 RESID 49 (K): -1.261 ----- ----- ----- ----- 0.011 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 41 Average Difference: 0.925 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 41 Average Difference: -0.283 +/- 0.394 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 122.082 -0.736 RESID 2 (I): H 8.707 8.707 7.949 0.758 RESID 3 (H): N 125.254 125.254 124.408 0.846 RESID 3 (H): H 9.080 9.080 8.633 0.447 RESID 4 (S): N 118.107 118.107 119.996 -1.889 RESID 4 (S): H 8.946 8.946 8.415 0.531 RESID 5 (S): N 114.278 114.278 117.976 -3.698 RESID 5 (S): H 8.753 8.753 8.340 0.413 RESID 6 (V): N 120.995 120.995 123.838 -2.843 RESID 6 (V): H 8.270 8.270 8.656 -0.386 RESID 7 (K): N 128.801 128.801 128.244 0.557 RESID 7 (K): H 9.202 9.202 8.147 1.055 RESID 8 (R): N 120.582 120.582 121.024 -0.442 RESID 8 (R): H 8.446 8.446 8.519 -0.073 RESID 9 (W): N 131.711 131.711 129.724 1.987 RESID 9 (W): H 8.969 8.969 8.276 0.693 RESID 14 (A): N 124.141 124.141 125.243 -1.102 RESID 14 (A): H 9.341 9.341 8.923 0.418 RESID 15 (V): N 115.416 115.416 122.511 -7.095 RESID 15 (V): H 8.516 8.516 8.643 -0.127 RESID 17 (I): N 122.124 122.124 124.127 -2.003 RESID 17 (I): H 8.069 8.069 8.581 -0.512 RESID 19 (A): N 130.051 130.051 126.978 3.073 RESID 19 (A): H 9.513 9.513 8.609 0.904 RESID 20 (T): N 108.945 108.945 111.686 -2.741 RESID 20 (T): H 8.576 8.576 8.130 0.446 RESID 21 (L): N 121.150 121.150 122.187 -1.037 RESID 21 (L): H 7.105 7.105 7.804 -0.699 RESID 22 (M): N 117.925 117.925 117.706 0.219 RESID 22 (M): H 7.601 7.601 7.326 0.275 RESID 23 (Q): N 116.324 116.324 117.406 -1.082 RESID 23 (Q): H 7.997 7.997 8.001 -0.004 RESID 24 (A): N 122.090 122.090 121.943 0.147 RESID 24 (A): H 7.711 7.711 7.318 0.393 RESID 25 (L): N 115.349 115.349 117.224 -1.875 RESID 25 (L): H 7.493 7.493 7.653 -0.160 RESID 26 (N): N 118.502 118.502 116.887 1.615 RESID 26 (N): H 7.967 7.967 7.932 0.035 RESID 27 (L): N 119.031 119.031 115.464 3.567 RESID 27 (L): H 8.216 8.216 7.787 0.429 RESID 28 (N): N 120.652 120.652 119.162 1.490 RESID 28 (N): H 8.767 8.767 8.683 0.084 RESID 29 (I): N 120.521 120.521 121.241 -0.720 RESID 29 (I): H 8.518 8.518 8.383 0.135 RESID 30 (D): N 121.678 121.678 122.504 -0.826 RESID 30 (D): H 9.108 9.108 8.605 0.503 RESID 31 (D): N 121.847 121.847 119.257 2.590 RESID 31 (D): H 8.091 8.091 7.740 0.351 RESID 32 (E): N 121.021 121.021 119.440 1.581 RESID 32 (E): H 8.664 8.664 8.514 0.150 RESID 33 (V): N 115.250 115.250 117.475 -2.225 RESID 33 (V): H 8.483 8.483 8.540 -0.057 RESID 34 (K): N 122.218 122.218 125.683 -3.465 RESID 34 (K): H 8.962 8.962 8.580 0.382 RESID 35 (I): N 124.281 124.281 128.263 -3.982 RESID 35 (I): H 8.821 8.821 8.327 0.494 RESID 36 (D): N 126.160 126.160 129.277 -3.117 RESID 36 (D): H 9.002 9.002 8.885 0.117 RESID 37 (L): N 123.524 123.524 123.363 0.161 RESID 37 (L): H 8.642 8.642 8.331 0.311 RESID 38 (V): N 126.792 126.792 127.229 -0.437 RESID 38 (V): H 8.773 8.773 8.212 0.561 RESID 39 (D): N 127.349 127.349 126.311 1.038 RESID 39 (D): H 9.168 9.168 9.107 0.061 RESID 40 (G): N 103.109 103.109 101.766 1.343 RESID 40 (G): H 8.431 8.431 8.230 0.201 RESID 41 (K): N 117.131 117.131 120.631 -3.500 RESID 41 (K): H 7.687 7.687 7.715 -0.028 RESID 42 (L): N 119.995 119.995 124.088 -4.093 RESID 42 (L): H 8.598 8.598 8.607 -0.009 RESID 43 (I): N 123.912 123.912 126.706 -2.794 RESID 43 (I): H 9.096 9.096 8.981 0.115 RESID 44 (I): N 126.851 126.851 129.667 -2.816 RESID 44 (I): H 9.445 9.445 8.164 1.281 RESID 45 (E): N 127.013 127.013 129.903 -2.890 RESID 45 (E): H 8.975 8.975 8.663 0.312 RESID 47 (V): N 124.329 124.329 125.250 -0.921 RESID 47 (V): H 7.924 7.924 8.077 -0.153 RESID 48 (R): N 126.777 126.777 128.975 -2.198 RESID 48 (R): H 8.675 8.675 8.198 0.477 RESID 49 (K): N 124.091 124.091 122.985 1.106 RESID 49 (K): H 8.574 8.574 8.596 -0.022 N HA C CA CB H RESID 3 (H): 0.846 ----- ----- ----- ----- 0.447 RESID 4 (S): -1.889 ----- ----- ----- ----- 0.531 RESID 5 (S): -3.698 ----- ----- ----- ----- 0.413 RESID 6 (V): -2.843 ----- ----- ----- ----- -0.386 RESID 7 (K): 0.557 ----- ----- ----- ----- 1.055 RESID 8 (R): -0.442 ----- ----- ----- ----- -0.073 RESID 9 (W): 1.987 ----- ----- ----- ----- 0.693 RESID 14 (A): -1.102 ----- ----- ----- ----- 0.418 RESID 15 (V): -7.095 ----- ----- ----- ----- -0.127 RESID 17 (I): -2.003 ----- ----- ----- ----- -0.512 RESID 19 (A): 3.073 ----- ----- ----- ----- 0.904 RESID 20 (T): -2.741 ----- ----- ----- ----- 0.446 RESID 21 (L): -1.037 ----- ----- ----- ----- -0.699 RESID 22 (M): 0.219 ----- ----- ----- ----- 0.275 RESID 23 (Q): -1.082 ----- ----- ----- ----- -0.004 RESID 24 (A): 0.147 ----- ----- ----- ----- 0.393 RESID 25 (L): -1.875 ----- ----- ----- ----- -0.160 RESID 26 (N): 1.615 ----- ----- ----- ----- 0.035 RESID 27 (L): 3.567 ----- ----- ----- ----- 0.429 RESID 28 (N): 1.490 ----- ----- ----- ----- 0.084 RESID 29 (I): -0.720 ----- ----- ----- ----- 0.135 RESID 30 (D): -0.826 ----- ----- ----- ----- 0.503 RESID 31 (D): 2.590 ----- ----- ----- ----- 0.351 RESID 32 (E): 1.581 ----- ----- ----- ----- 0.150 RESID 33 (V): -2.225 ----- ----- ----- ----- -0.057 RESID 34 (K): -3.465 ----- ----- ----- ----- 0.382 RESID 35 (I): -3.982 ----- ----- ----- ----- 0.494 RESID 36 (D): -3.117 ----- ----- ----- ----- 0.117 RESID 37 (L): 0.161 ----- ----- ----- ----- 0.311 RESID 38 (V): -0.437 ----- ----- ----- ----- 0.561 RESID 39 (D): 1.038 ----- ----- ----- ----- 0.061 RESID 40 (G): 1.343 ----- ----- ----- ----- 0.201 RESID 41 (K): -3.500 ----- ----- ----- ----- -0.028 RESID 42 (L): -4.093 ----- ----- ----- ----- -0.009 RESID 43 (I): -2.794 ----- ----- ----- ----- 0.115 RESID 44 (I): -2.816 ----- ----- ----- ----- 1.281 RESID 45 (E): -2.890 ----- ----- ----- ----- 0.312 RESID 47 (V): -0.921 ----- ----- ----- ----- -0.153 RESID 48 (R): -2.198 ----- ----- ----- ----- 0.477 RESID 49 (K): 1.106 ----- ----- ----- ----- -0.022 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 41 Average Difference: 0.956 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 41 Average Difference: -0.246 +/- 0.393 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.346 121.346 122.175 -0.829 RESID 2 (I): H 8.707 8.707 8.360 0.347 RESID 3 (H): N 125.254 125.254 128.615 -3.361 RESID 3 (H): H 9.080 9.080 8.846 0.234 RESID 4 (S): N 118.107 118.107 120.958 -2.851 RESID 4 (S): H 8.946 8.946 8.227 0.719 RESID 5 (S): N 114.278 114.278 118.884 -4.606 RESID 5 (S): H 8.753 8.753 8.393 0.360 RESID 6 (V): N 120.995 120.995 123.924 -2.929 RESID 6 (V): H 8.270 8.270 8.571 -0.301 RESID 7 (K): N 128.801 128.801 128.487 0.314 RESID 7 (K): H 9.202 9.202 8.223 0.979 RESID 8 (R): N 120.582 120.582 121.923 -1.341 RESID 8 (R): H 8.446 8.446 8.535 -0.089 RESID 9 (W): N 131.711 131.711 129.604 2.107 RESID 9 (W): H 8.969 8.969 8.259 0.710 RESID 14 (A): N 124.141 124.141 125.859 -1.718 RESID 14 (A): H 9.341 9.341 8.881 0.460 RESID 15 (V): N 115.416 115.416 123.049 -7.633 RESID 15 (V): H 8.516 8.516 8.575 -0.059 RESID 17 (I): N 122.124 122.124 123.596 -1.472 RESID 17 (I): H 8.069 8.069 8.401 -0.332 RESID 19 (A): N 130.051 130.051 125.575 4.476 RESID 19 (A): H 9.513 9.513 8.595 0.918 RESID 20 (T): N 108.945 108.945 112.275 -3.330 RESID 20 (T): H 8.576 8.576 8.205 0.371 RESID 21 (L): N 121.150 121.150 122.665 -1.515 RESID 21 (L): H 7.105 7.105 7.709 -0.604 RESID 22 (M): N 117.925 117.925 119.629 -1.704 RESID 22 (M): H 7.601 7.601 7.518 0.083 RESID 23 (Q): N 116.324 116.324 117.728 -1.404 RESID 23 (Q): H 7.997 7.997 8.158 -0.161 RESID 24 (A): N 122.090 122.090 122.323 -0.233 RESID 24 (A): H 7.711 7.711 7.473 0.238 RESID 25 (L): N 115.349 115.349 117.341 -1.992 RESID 25 (L): H 7.493 7.493 8.036 -0.543 RESID 26 (N): N 118.502 118.502 116.924 1.578 RESID 26 (N): H 7.967 7.967 7.680 0.287 RESID 27 (L): N 119.031 119.031 114.082 4.949 RESID 27 (L): H 8.216 8.216 7.891 0.325 RESID 28 (N): N 120.652 120.652 117.558 3.094 RESID 28 (N): H 8.767 8.767 8.662 0.105 RESID 29 (I): N 120.521 120.521 121.499 -0.978 RESID 29 (I): H 8.518 8.518 8.531 -0.013 RESID 30 (D): N 121.678 121.678 124.498 -2.820 RESID 30 (D): H 9.108 9.108 8.663 0.445 RESID 31 (D): N 121.847 121.847 119.530 2.317 RESID 31 (D): H 8.091 8.091 7.774 0.317 RESID 32 (E): N 121.021 121.021 120.515 0.506 RESID 32 (E): H 8.664 8.664 8.383 0.281 RESID 33 (V): N 115.250 115.250 117.359 -2.109 RESID 33 (V): H 8.483 8.483 8.472 0.011 RESID 34 (K): N 122.218 122.218 125.154 -2.936 RESID 34 (K): H 8.962 8.962 8.612 0.350 RESID 35 (I): N 124.281 124.281 128.474 -4.193 RESID 35 (I): H 8.821 8.821 8.207 0.614 RESID 36 (D): N 126.160 126.160 128.300 -2.140 RESID 36 (D): H 9.002 9.002 8.729 0.273 RESID 37 (L): N 123.524 123.524 123.943 -0.419 RESID 37 (L): H 8.642 8.642 8.524 0.118 RESID 38 (V): N 126.792 126.792 127.809 -1.017 RESID 38 (V): H 8.773 8.773 8.308 0.465 RESID 39 (D): N 127.349 127.349 129.180 -1.831 RESID 39 (D): H 9.168 9.168 9.239 -0.071 RESID 40 (G): N 103.109 103.109 103.282 -0.173 RESID 40 (G): H 8.431 8.431 8.618 -0.187 RESID 41 (K): N 117.131 117.131 120.312 -3.181 RESID 41 (K): H 7.687 7.687 7.411 0.276 RESID 42 (L): N 119.995 119.995 125.278 -5.283 RESID 42 (L): H 8.598 8.598 8.668 -0.070 RESID 43 (I): N 123.912 123.912 127.036 -3.124 RESID 43 (I): H 9.096 9.096 9.196 -0.100 RESID 44 (I): N 126.851 126.851 129.471 -2.620 RESID 44 (I): H 9.445 9.445 8.132 1.313 RESID 45 (E): N 127.013 127.013 129.999 -2.986 RESID 45 (E): H 8.975 8.975 8.531 0.444 RESID 47 (V): N 124.329 124.329 123.897 0.432 RESID 47 (V): H 7.924 7.924 8.070 -0.146 RESID 48 (R): N 126.777 126.777 128.413 -1.636 RESID 48 (R): H 8.675 8.675 7.903 0.772 RESID 49 (K): N 124.091 124.091 126.796 -2.705 RESID 49 (K): H 8.574 8.574 8.644 -0.070 N HA C CA CB H RESID 3 (H): -3.361 ----- ----- ----- ----- 0.234 RESID 4 (S): -2.851 ----- ----- ----- ----- 0.719 RESID 5 (S): -4.606 ----- ----- ----- ----- 0.360 RESID 6 (V): -2.929 ----- ----- ----- ----- -0.301 RESID 7 (K): 0.314 ----- ----- ----- ----- 0.979 RESID 8 (R): -1.341 ----- ----- ----- ----- -0.089 RESID 9 (W): 2.107 ----- ----- ----- ----- 0.710 RESID 14 (A): -1.718 ----- ----- ----- ----- 0.460 RESID 15 (V): -7.633 ----- ----- ----- ----- -0.059 RESID 17 (I): -1.472 ----- ----- ----- ----- -0.332 RESID 19 (A): 4.476 ----- ----- ----- ----- 0.918 RESID 20 (T): -3.330 ----- ----- ----- ----- 0.371 RESID 21 (L): -1.515 ----- ----- ----- ----- -0.604 RESID 22 (M): -1.704 ----- ----- ----- ----- 0.083 RESID 23 (Q): -1.404 ----- ----- ----- ----- -0.161 RESID 24 (A): -0.233 ----- ----- ----- ----- 0.238 RESID 25 (L): -1.992 ----- ----- ----- ----- -0.543 RESID 26 (N): 1.578 ----- ----- ----- ----- 0.287 RESID 27 (L): 4.949 ----- ----- ----- ----- 0.325 RESID 28 (N): 3.094 ----- ----- ----- ----- 0.105 RESID 29 (I): -0.978 ----- ----- ----- ----- -0.013 RESID 30 (D): -2.820 ----- ----- ----- ----- 0.445 RESID 31 (D): 2.317 ----- ----- ----- ----- 0.317 RESID 32 (E): 0.506 ----- ----- ----- ----- 0.281 RESID 33 (V): -2.109 ----- ----- ----- ----- 0.011 RESID 34 (K): -2.936 ----- ----- ----- ----- 0.350 RESID 35 (I): -4.193 ----- ----- ----- ----- 0.614 RESID 36 (D): -2.140 ----- ----- ----- ----- 0.273 RESID 37 (L): -0.419 ----- ----- ----- ----- 0.118 RESID 38 (V): -1.017 ----- ----- ----- ----- 0.465 RESID 39 (D): -1.831 ----- ----- ----- ----- -0.071 RESID 40 (G): -0.173 ----- ----- ----- ----- -0.187 RESID 41 (K): -3.181 ----- ----- ----- ----- 0.276 RESID 42 (L): -5.283 ----- ----- ----- ----- -0.070 RESID 43 (I): -3.124 ----- ----- ----- ----- -0.100 RESID 44 (I): -2.620 ----- ----- ----- ----- 1.313 RESID 45 (E): -2.986 ----- ----- ----- ----- 0.444 RESID 47 (V): 0.432 ----- ----- ----- ----- -0.146 RESID 48 (R): -1.636 ----- ----- ----- ----- 0.772 RESID 49 (K): -2.705 ----- ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 41 Average Difference: 1.397 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 41 Average Difference: -0.221 +/- 0.403 ppm