For BMRB entry 18206: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.738 -1.531 RESID 4 (R): HA 4.306 4.306 4.067 0.239 RESID 4 (R): CA 57.199 57.199 58.770 -1.571 RESID 4 (R): CB 30.238 30.238 29.801 0.437 RESID 4 (R): H 8.773 8.773 8.785 -0.012 RESID 5 (C): N 118.725 118.725 119.677 -0.952 RESID 5 (C): HA 4.769 4.769 4.269 0.500 RESID 5 (C): CA 56.095 56.095 63.367 -7.272 RESID 5 (C): CB 39.361 39.361 25.784 13.577 RESID 5 (C): H 8.433 8.433 8.295 0.138 RESID 6 (C): N 115.197 115.197 118.703 -3.506 RESID 6 (C): HA 4.564 4.564 4.132 0.432 RESID 6 (C): CA 56.254 56.254 61.288 -5.034 RESID 6 (C): CB 43.014 43.014 25.978 17.036 RESID 6 (C): H 8.334 8.334 8.636 -0.302 RESID 7 (K): N 120.670 120.670 118.538 2.132 RESID 7 (K): HA 4.325 4.325 4.117 0.208 RESID 7 (K): CA 56.907 56.907 58.544 -1.637 RESID 7 (K): CB 32.909 32.909 32.478 0.431 RESID 7 (K): H 7.978 7.978 8.316 -0.338 RESID 8 (N): N 117.984 117.984 115.923 2.061 RESID 8 (N): HA 4.803 4.803 4.697 0.106 RESID 8 (N): CA 53.212 53.212 54.098 -0.886 RESID 8 (N): CB 38.828 38.828 39.849 -1.020 RESID 8 (N): H 8.646 8.646 8.199 0.447 RESID 9 (G): N 108.754 108.754 110.209 -1.455 RESID 9 (G): CA 45.747 45.747 47.035 -1.288 RESID 9 (G): H 8.335 8.335 8.588 -0.253 RESID 10 (K): N 121.997 121.997 124.659 -2.662 RESID 10 (K): HA 4.281 4.281 4.080 0.201 RESID 10 (K): CA 57.687 57.687 58.377 -0.690 RESID 10 (K): CB 29.933 29.933 32.285 -2.352 RESID 10 (K): H 8.623 8.623 8.432 0.191 RESID 11 (R): N 119.929 119.929 115.487 4.442 RESID 11 (R): HA 4.263 4.263 4.355 -0.092 RESID 11 (R): CA 57.382 57.382 57.203 0.179 RESID 11 (R): CB 30.037 30.037 30.708 -0.671 RESID 11 (R): H 8.339 8.339 8.114 0.225 RESID 12 (G): N 107.982 107.982 106.552 1.430 RESID 12 (G): CA 45.302 45.302 44.950 0.352 RESID 12 (G): H 8.099 8.099 7.421 0.678 RESID 13 (C): N 118.834 118.834 120.860 -2.026 RESID 13 (C): HA 4.723 4.723 4.366 0.357 RESID 13 (C): CA 56.283 56.283 60.183 -3.900 RESID 13 (C): CB 43.127 43.127 25.942 17.185 RESID 13 (C): H 8.172 8.172 7.698 0.474 RESID 14 (G): N 111.154 111.154 113.851 -2.697 RESID 14 (G): CA 44.409 44.409 45.097 -0.688 RESID 14 (G): H 8.499 8.499 7.740 0.759 RESID 15 (R): N 119.836 119.836 119.807 0.029 RESID 15 (R): HA 3.813 3.813 4.033 -0.220 RESID 15 (R): CA 60.119 60.119 59.070 1.049 RESID 15 (R): CB 30.358 30.358 30.502 -0.144 RESID 15 (R): H 8.601 8.601 8.795 -0.194 RESID 16 (W): N 118.904 118.904 122.140 -3.236 RESID 16 (W): HA 4.410 4.410 4.602 -0.192 RESID 16 (W): CA 62.943 62.943 61.428 1.515 RESID 16 (W): CB 28.730 28.730 29.263 -0.533 RESID 16 (W): H 8.787 8.787 8.084 0.703 RESID 17 (C): N 118.726 118.726 120.404 -1.678 RESID 17 (C): HA 4.433 4.433 4.122 0.311 RESID 17 (C): CA 59.092 59.092 60.705 -1.613 RESID 17 (C): CB 38.551 38.551 25.786 12.765 RESID 17 (C): H 9.016 9.016 8.779 0.237 RESID 18 (R): N 121.997 121.997 119.327 2.670 RESID 18 (R): HA 3.947 3.947 3.935 0.012 RESID 18 (R): CA 59.992 59.992 59.495 0.497 RESID 18 (R): CB 29.956 29.956 30.078 -0.122 RESID 18 (R): H 8.824 8.824 8.761 0.063 RESID 19 (D): N 116.281 116.281 114.439 1.842 RESID 19 (D): HA 4.441 4.441 4.467 -0.026 RESID 19 (D): CA 55.307 55.307 55.910 -0.603 RESID 19 (D): CB 40.997 40.997 41.749 -0.752 RESID 19 (D): H 7.677 7.677 7.560 0.117 RESID 20 (H): N 113.786 113.786 116.172 -2.386 RESID 20 (H): HA 4.491 4.491 4.511 -0.020 RESID 20 (H): CA 56.841 56.841 56.986 -0.145 RESID 20 (H): CB 29.262 29.262 30.683 -1.421 RESID 20 (H): H 7.523 7.523 8.326 -0.803 RESID 21 (S): N 115.298 115.298 114.979 0.319 RESID 21 (S): HA 4.868 4.868 4.579 0.289 RESID 21 (S): CA 57.831 57.831 57.599 0.232 RESID 21 (S): CB 66.406 66.406 64.689 1.717 RESID 21 (S): H 8.084 8.084 8.061 0.023 RESID 22 (R): N 125.670 125.670 122.261 3.409 RESID 22 (R): HA 4.412 4.412 4.285 0.127 RESID 22 (R): CA 57.038 57.038 56.793 0.245 RESID 22 (R): CB 29.778 29.778 30.344 -0.566 RESID 22 (R): H 9.189 9.189 8.497 0.692 RESID 23 (C): N 116.441 116.441 118.671 -2.230 RESID 23 (C): HA 4.497 4.497 4.628 -0.131 RESID 23 (C): CA 56.829 56.829 57.488 -0.659 RESID 23 (C): CB 44.527 44.527 27.060 17.467 RESID 23 (C): H 8.338 8.338 8.174 0.164 N HA C CA CB H RESID 5 (C): -0.952 0.500 ----- -7.272 13.577 0.138 RESID 6 (C): -3.506 0.432 ----- -5.034 17.036 -0.302 RESID 7 (K): 2.132 0.208 ----- -1.637 0.431 -0.338 RESID 8 (N): 2.061 0.106 ----- -0.886 -1.020 0.447 RESID 9 (G): -1.455 ----- ----- -1.288 ----- -0.253 RESID 10 (K): -2.662 0.201 ----- -0.690 -2.352 0.191 RESID 11 (R): 4.442 -0.092 ----- 0.179 -0.671 0.225 RESID 12 (G): 1.430 ----- ----- 0.352 ----- 0.678 RESID 13 (C): -2.026 0.357 ----- -3.900 17.185 0.474 RESID 14 (G): -2.697 ----- ----- -0.688 ----- 0.759 RESID 15 (R): 0.029 -0.220 ----- 1.049 -0.144 -0.194 RESID 16 (W): -3.236 -0.192 ----- 1.515 -0.533 0.703 RESID 17 (C): -1.678 0.311 ----- -1.613 12.765 0.237 RESID 18 (R): 2.670 0.012 ----- 0.497 -0.122 0.063 RESID 19 (D): 1.842 -0.026 ----- -0.603 -0.752 0.117 RESID 20 (H): -2.386 -0.020 ----- -0.145 -1.421 -0.803 RESID 21 (S): 0.319 0.289 ----- 0.232 1.717 0.023 RESID 22 (R): 3.409 0.127 ----- 0.245 -0.566 0.692 RESID 23 (C): -2.230 -0.131 ----- -0.659 17.467 0.164 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 20 Average Difference: 0.301 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 23 Average Difference: -0.101 +/- 0.293 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: 2.338 ppm Count: 20 Average Difference: 1.096 +/- 2.119 ppm DATA CS_STAT_INFO CB RMS: 8.580 ppm Count: 17 Average Difference: -4.296 +/- 7.656 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 20 Average Difference: -0.150 +/- 0.407 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.859 -1.652 RESID 4 (R): HA 4.306 4.306 4.123 0.183 RESID 4 (R): CA 57.199 57.199 58.517 -1.318 RESID 4 (R): CB 30.238 30.238 29.541 0.697 RESID 4 (R): H 8.773 8.773 9.003 -0.230 RESID 5 (C): N 118.725 118.725 119.557 -0.832 RESID 5 (C): HA 4.769 4.769 4.553 0.216 RESID 5 (C): CA 56.095 56.095 61.892 -5.797 RESID 5 (C): CB 39.361 39.361 26.122 13.239 RESID 5 (C): H 8.433 8.433 8.496 -0.063 RESID 6 (C): N 115.197 115.197 118.742 -3.545 RESID 6 (C): HA 4.564 4.564 4.138 0.426 RESID 6 (C): CA 56.254 56.254 61.833 -5.579 RESID 6 (C): CB 43.014 43.014 26.218 16.796 RESID 6 (C): H 8.334 8.334 8.476 -0.142 RESID 7 (K): N 120.670 120.670 118.794 1.876 RESID 7 (K): HA 4.325 4.325 4.162 0.163 RESID 7 (K): CA 56.907 56.907 58.294 -1.387 RESID 7 (K): CB 32.909 32.909 32.428 0.481 RESID 7 (K): H 7.978 7.978 8.429 -0.451 RESID 8 (N): N 117.984 117.984 116.513 1.471 RESID 8 (N): HA 4.803 4.803 4.691 0.112 RESID 8 (N): CA 53.212 53.212 54.279 -1.067 RESID 8 (N): CB 38.828 38.828 40.141 -1.313 RESID 8 (N): H 8.646 8.646 8.175 0.471 RESID 9 (G): N 108.754 108.754 109.781 -1.027 RESID 9 (G): CA 45.747 45.747 46.838 -1.091 RESID 9 (G): H 8.335 8.335 8.709 -0.374 RESID 10 (K): N 121.997 121.997 124.423 -2.426 RESID 10 (K): HA 4.281 4.281 4.028 0.253 RESID 10 (K): CA 57.687 57.687 58.692 -1.005 RESID 10 (K): CB 29.933 29.933 32.304 -2.371 RESID 10 (K): H 8.623 8.623 8.371 0.252 RESID 11 (R): N 119.929 119.929 116.836 3.093 RESID 11 (R): HA 4.263 4.263 4.289 -0.026 RESID 11 (R): CA 57.382 57.382 57.138 0.244 RESID 11 (R): CB 30.037 30.037 30.588 -0.551 RESID 11 (R): H 8.339 8.339 7.959 0.380 RESID 12 (G): N 107.982 107.982 104.845 3.137 RESID 12 (G): CA 45.302 45.302 44.464 0.838 RESID 12 (G): H 8.099 8.099 7.498 0.601 RESID 13 (C): N 118.834 118.834 121.116 -2.282 RESID 13 (C): HA 4.723 4.723 4.862 -0.139 RESID 13 (C): CA 56.283 56.283 57.321 -1.038 RESID 13 (C): CB 43.127 43.127 24.966 18.161 RESID 13 (C): H 8.172 8.172 7.809 0.363 RESID 14 (G): N 111.154 111.154 108.102 3.052 RESID 14 (G): CA 44.409 44.409 44.031 0.378 RESID 14 (G): H 8.499 8.499 7.300 1.199 RESID 15 (R): N 119.836 119.836 120.168 -0.332 RESID 15 (R): HA 3.813 3.813 4.009 -0.196 RESID 15 (R): CA 60.119 60.119 60.218 -0.099 RESID 15 (R): CB 30.358 30.358 30.316 0.042 RESID 15 (R): H 8.601 8.601 8.828 -0.227 RESID 16 (W): N 118.904 118.904 121.056 -2.152 RESID 16 (W): HA 4.410 4.410 4.452 -0.042 RESID 16 (W): CA 62.943 62.943 61.563 1.379 RESID 16 (W): CB 28.730 28.730 28.810 -0.080 RESID 16 (W): H 8.787 8.787 8.421 0.366 RESID 17 (C): N 118.726 118.726 119.110 -0.384 RESID 17 (C): HA 4.433 4.433 3.971 0.462 RESID 17 (C): CA 59.092 59.092 61.958 -2.866 RESID 17 (C): CB 38.551 38.551 26.357 12.194 RESID 17 (C): H 9.016 9.016 8.066 0.950 RESID 18 (R): N 121.997 121.997 120.422 1.575 RESID 18 (R): HA 3.947 3.947 3.955 -0.008 RESID 18 (R): CA 59.992 59.992 59.569 0.423 RESID 18 (R): CB 29.956 29.956 30.050 -0.094 RESID 18 (R): H 8.824 8.824 8.140 0.683 RESID 19 (D): N 116.281 116.281 116.034 0.247 RESID 19 (D): HA 4.441 4.441 4.453 -0.012 RESID 19 (D): CA 55.307 55.307 55.991 -0.684 RESID 19 (D): CB 40.997 40.997 41.865 -0.868 RESID 19 (D): H 7.677 7.677 7.952 -0.275 RESID 20 (H): N 113.786 113.786 116.552 -2.766 RESID 20 (H): HA 4.491 4.491 4.431 0.060 RESID 20 (H): CA 56.841 56.841 57.079 -0.238 RESID 20 (H): CB 29.262 29.262 30.446 -1.184 RESID 20 (H): H 7.523 7.523 8.334 -0.811 RESID 21 (S): N 115.298 115.298 113.337 1.961 RESID 21 (S): HA 4.868 4.868 4.485 0.383 RESID 21 (S): CA 57.831 57.831 56.863 0.968 RESID 21 (S): CB 66.406 66.406 64.803 1.603 RESID 21 (S): H 8.084 8.084 7.917 0.167 RESID 22 (R): N 125.670 125.670 120.964 4.706 RESID 22 (R): HA 4.412 4.412 4.435 -0.023 RESID 22 (R): CA 57.038 57.038 55.831 1.207 RESID 22 (R): CB 29.778 29.778 30.061 -0.283 RESID 22 (R): H 9.189 9.189 8.500 0.689 RESID 23 (C): N 116.441 116.441 118.738 -2.297 RESID 23 (C): HA 4.497 4.497 4.698 -0.201 RESID 23 (C): CA 56.829 56.829 57.792 -0.963 RESID 23 (C): CB 44.527 44.527 28.598 15.929 RESID 23 (C): H 8.338 8.338 7.810 0.528 N HA C CA CB H RESID 5 (C): -0.832 0.216 ----- -5.797 13.239 -0.063 RESID 6 (C): -3.545 0.426 ----- -5.579 16.796 -0.142 RESID 7 (K): 1.876 0.163 ----- -1.387 0.481 -0.451 RESID 8 (N): 1.471 0.112 ----- -1.067 -1.313 0.471 RESID 9 (G): -1.027 ----- ----- -1.091 ----- -0.374 RESID 10 (K): -2.426 0.253 ----- -1.005 -2.371 0.252 RESID 11 (R): 3.093 -0.026 ----- 0.244 -0.551 0.380 RESID 12 (G): 3.137 ----- ----- 0.838 ----- 0.601 RESID 13 (C): -2.282 -0.139 ----- -1.038 18.161 0.363 RESID 14 (G): 3.052 ----- ----- 0.378 ----- 1.199 RESID 15 (R): -0.332 -0.196 ----- -0.099 0.042 -0.227 RESID 16 (W): -2.152 -0.042 ----- 1.379 -0.080 0.366 RESID 17 (C): -0.384 0.462 ----- -2.866 12.194 0.950 RESID 18 (R): 1.575 -0.008 ----- 0.423 -0.094 0.683 RESID 19 (D): 0.247 -0.012 ----- -0.684 -0.868 -0.275 RESID 20 (H): -2.766 0.060 ----- -0.238 -1.184 -0.811 RESID 21 (S): 1.961 0.383 ----- 0.968 1.603 0.167 RESID 22 (R): 4.706 -0.023 ----- 1.207 -0.283 0.689 RESID 23 (C): -2.297 -0.201 ----- -0.963 15.929 0.528 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 20 Average Difference: -0.071 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 23 Average Difference: -0.051 +/- 0.298 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: 2.096 ppm Count: 20 Average Difference: 0.885 +/- 1.949 ppm DATA CS_STAT_INFO CB RMS: 8.411 ppm Count: 17 Average Difference: -4.259 +/- 7.477 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 20 Average Difference: -0.204 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 122.373 -2.166 RESID 4 (R): HA 4.306 4.306 4.096 0.210 RESID 4 (R): CA 57.199 57.199 58.171 -0.972 RESID 4 (R): CB 30.238 30.238 29.437 0.801 RESID 4 (R): H 8.773 8.773 8.798 -0.025 RESID 5 (C): N 118.725 118.725 119.018 -0.293 RESID 5 (C): HA 4.769 4.769 4.349 0.420 RESID 5 (C): CA 56.095 56.095 62.652 -6.557 RESID 5 (C): CB 39.361 39.361 26.262 13.099 RESID 5 (C): H 8.433 8.433 8.787 -0.354 RESID 6 (C): N 115.197 115.197 117.714 -2.517 RESID 6 (C): HA 4.564 4.564 4.294 0.270 RESID 6 (C): CA 56.254 56.254 60.586 -4.332 RESID 6 (C): CB 43.014 43.014 25.834 17.180 RESID 6 (C): H 8.334 8.334 8.594 -0.260 RESID 7 (K): N 120.670 120.670 119.941 0.729 RESID 7 (K): HA 4.325 4.325 4.338 -0.013 RESID 7 (K): CA 56.907 56.907 58.104 -1.197 RESID 7 (K): CB 32.909 32.909 32.825 0.084 RESID 7 (K): H 7.978 7.978 8.319 -0.341 RESID 8 (N): N 117.984 117.984 116.607 1.377 RESID 8 (N): HA 4.803 4.803 4.860 -0.057 RESID 8 (N): CA 53.212 53.212 53.964 -0.752 RESID 8 (N): CB 38.828 38.828 40.979 -2.151 RESID 8 (N): H 8.646 8.646 8.387 0.259 RESID 9 (G): N 108.754 108.754 109.995 -1.241 RESID 9 (G): CA 45.747 45.747 46.858 -1.111 RESID 9 (G): H 8.335 8.335 7.900 0.435 RESID 10 (K): N 121.997 121.997 124.644 -2.647 RESID 10 (K): HA 4.281 4.281 4.109 0.172 RESID 10 (K): CA 57.687 57.687 58.199 -0.512 RESID 10 (K): CB 29.933 29.933 32.401 -2.468 RESID 10 (K): H 8.623 8.623 8.397 0.226 RESID 11 (R): N 119.929 119.929 115.960 3.969 RESID 11 (R): HA 4.263 4.263 4.311 -0.048 RESID 11 (R): CA 57.382 57.382 57.247 0.135 RESID 11 (R): CB 30.037 30.037 30.592 -0.555 RESID 11 (R): H 8.339 8.339 7.965 0.374 RESID 12 (G): N 107.982 107.982 106.786 1.196 RESID 12 (G): CA 45.302 45.302 45.014 0.288 RESID 12 (G): H 8.099 8.099 7.422 0.677 RESID 13 (C): N 118.834 118.834 119.362 -0.528 RESID 13 (C): HA 4.723 4.723 4.253 0.470 RESID 13 (C): CA 56.283 56.283 60.787 -4.504 RESID 13 (C): CB 43.127 43.127 25.815 17.312 RESID 13 (C): H 8.172 8.172 7.609 0.563 RESID 14 (G): N 111.154 111.154 113.003 -1.849 RESID 14 (G): CA 44.409 44.409 44.647 -0.237 RESID 14 (G): H 8.499 8.499 7.639 0.860 RESID 15 (R): N 119.836 119.836 120.866 -1.030 RESID 15 (R): HA 3.813 3.813 4.133 -0.320 RESID 15 (R): CA 60.119 60.119 59.486 0.633 RESID 15 (R): CB 30.358 30.358 30.105 0.253 RESID 15 (R): H 8.601 8.601 8.877 -0.276 RESID 16 (W): N 118.904 118.904 120.044 -1.140 RESID 16 (W): HA 4.410 4.410 4.391 0.019 RESID 16 (W): CA 62.943 62.943 60.987 1.956 RESID 16 (W): CB 28.730 28.730 28.771 -0.041 RESID 16 (W): H 8.787 8.787 7.908 0.879 RESID 17 (C): N 118.726 118.726 119.462 -0.736 RESID 17 (C): HA 4.433 4.433 3.938 0.495 RESID 17 (C): CA 59.092 59.092 62.203 -3.111 RESID 17 (C): CB 38.551 38.551 26.051 12.500 RESID 17 (C): H 9.016 9.016 8.798 0.218 RESID 18 (R): N 121.997 121.997 120.187 1.810 RESID 18 (R): HA 3.947 3.947 3.975 -0.028 RESID 18 (R): CA 59.992 59.992 59.676 0.316 RESID 18 (R): CB 29.956 29.956 30.172 -0.216 RESID 18 (R): H 8.824 8.824 8.732 0.092 RESID 19 (D): N 116.281 116.281 114.962 1.319 RESID 19 (D): HA 4.441 4.441 4.523 -0.082 RESID 19 (D): CA 55.307 55.307 56.058 -0.751 RESID 19 (D): CB 40.997 40.997 41.875 -0.878 RESID 19 (D): H 7.677 7.677 7.978 -0.301 RESID 20 (H): N 113.786 113.786 116.058 -2.272 RESID 20 (H): HA 4.491 4.491 4.421 0.070 RESID 20 (H): CA 56.841 56.841 57.517 -0.676 RESID 20 (H): CB 29.262 29.262 31.289 -2.027 RESID 20 (H): H 7.523 7.523 8.452 -0.929 RESID 21 (S): N 115.298 115.298 113.798 1.500 RESID 21 (S): HA 4.868 4.868 4.554 0.314 RESID 21 (S): CA 57.831 57.831 57.264 0.567 RESID 21 (S): CB 66.406 66.406 65.315 1.091 RESID 21 (S): H 8.084 8.084 7.892 0.192 RESID 22 (R): N 125.670 125.670 121.688 3.982 RESID 22 (R): HA 4.412 4.412 4.531 -0.119 RESID 22 (R): CA 57.038 57.038 56.696 0.342 RESID 22 (R): CB 29.778 29.778 31.370 -1.592 RESID 22 (R): H 9.189 9.189 8.565 0.624 RESID 23 (C): N 116.441 116.441 118.768 -2.327 RESID 23 (C): HA 4.497 4.497 4.582 -0.085 RESID 23 (C): CA 56.829 56.829 59.121 -2.292 RESID 23 (C): CB 44.527 44.527 27.993 16.534 RESID 23 (C): H 8.338 8.338 8.183 0.155 N HA C CA CB H RESID 5 (C): -0.293 0.420 ----- -6.557 13.099 -0.354 RESID 6 (C): -2.517 0.270 ----- -4.332 17.180 -0.260 RESID 7 (K): 0.729 -0.013 ----- -1.197 0.084 -0.341 RESID 8 (N): 1.377 -0.057 ----- -0.752 -2.151 0.259 RESID 9 (G): -1.241 ----- ----- -1.111 ----- 0.435 RESID 10 (K): -2.647 0.172 ----- -0.512 -2.468 0.226 RESID 11 (R): 3.969 -0.048 ----- 0.135 -0.555 0.374 RESID 12 (G): 1.196 ----- ----- 0.288 ----- 0.677 RESID 13 (C): -0.528 0.470 ----- -4.504 17.312 0.563 RESID 14 (G): -1.849 ----- ----- -0.237 ----- 0.860 RESID 15 (R): -1.030 -0.320 ----- 0.633 0.253 -0.276 RESID 16 (W): -1.140 0.019 ----- 1.956 -0.041 0.879 RESID 17 (C): -0.736 0.495 ----- -3.111 12.500 0.218 RESID 18 (R): 1.810 -0.028 ----- 0.316 -0.216 0.092 RESID 19 (D): 1.319 -0.082 ----- -0.751 -0.878 -0.301 RESID 20 (H): -2.272 0.070 ----- -0.676 -2.027 -0.929 RESID 21 (S): 1.500 0.314 ----- 0.567 1.091 0.192 RESID 22 (R): 3.982 -0.119 ----- 0.342 -1.592 0.624 RESID 23 (C): -2.327 -0.085 ----- -2.292 16.534 0.155 DATA CS_STAT_INFO N RMS: 1.995 ppm Count: 20 Average Difference: 0.143 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 23 Average Difference: -0.109 +/- 0.278 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: 2.317 ppm Count: 20 Average Difference: 1.138 +/- 2.070 ppm DATA CS_STAT_INFO CB RMS: 8.459 ppm Count: 17 Average Difference: -4.054 +/- 7.653 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 20 Average Difference: -0.153 +/- 0.465 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.961 -1.754 RESID 4 (R): HA 4.306 4.306 4.045 0.261 RESID 4 (R): CA 57.199 57.199 58.675 -1.476 RESID 4 (R): CB 30.238 30.238 29.828 0.410 RESID 4 (R): H 8.773 8.773 8.688 0.085 RESID 5 (C): N 118.725 118.725 119.265 -0.540 RESID 5 (C): HA 4.769 4.769 4.188 0.581 RESID 5 (C): CA 56.095 56.095 63.430 -7.335 RESID 5 (C): CB 39.361 39.361 25.919 13.442 RESID 5 (C): H 8.433 8.433 8.145 0.288 RESID 6 (C): N 115.197 115.197 118.051 -2.854 RESID 6 (C): HA 4.564 4.564 4.173 0.391 RESID 6 (C): CA 56.254 56.254 60.629 -4.375 RESID 6 (C): CB 43.014 43.014 25.754 17.260 RESID 6 (C): H 8.334 8.334 8.475 -0.141 RESID 7 (K): N 120.670 120.670 118.638 2.032 RESID 7 (K): HA 4.325 4.325 4.196 0.129 RESID 7 (K): CA 56.907 56.907 58.318 -1.411 RESID 7 (K): CB 32.909 32.909 32.628 0.281 RESID 7 (K): H 7.978 7.978 8.178 -0.200 RESID 8 (N): N 117.984 117.984 116.490 1.494 RESID 8 (N): HA 4.803 4.803 4.590 0.213 RESID 8 (N): CA 53.212 53.212 55.025 -1.813 RESID 8 (N): CB 38.828 38.828 39.351 -0.523 RESID 8 (N): H 8.646 8.646 8.235 0.411 RESID 9 (G): N 108.754 108.754 110.121 -1.367 RESID 9 (G): CA 45.747 45.747 46.977 -1.230 RESID 9 (G): H 8.335 8.335 8.662 -0.327 RESID 10 (K): N 121.997 121.997 124.263 -2.266 RESID 10 (K): HA 4.281 4.281 4.137 0.144 RESID 10 (K): CA 57.687 57.687 57.755 -0.068 RESID 10 (K): CB 29.933 29.933 31.901 -1.968 RESID 10 (K): H 8.623 8.623 8.274 0.349 RESID 11 (R): N 119.929 119.929 115.975 3.954 RESID 11 (R): HA 4.263 4.263 4.378 -0.115 RESID 11 (R): CA 57.382 57.382 57.089 0.293 RESID 11 (R): CB 30.037 30.037 30.480 -0.443 RESID 11 (R): H 8.339 8.339 8.147 0.192 RESID 12 (G): N 107.982 107.982 107.865 0.117 RESID 12 (G): CA 45.302 45.302 45.389 -0.087 RESID 12 (G): H 8.099 8.099 7.502 0.597 RESID 13 (C): N 118.834 118.834 122.354 -3.520 RESID 13 (C): HA 4.723 4.723 4.224 0.499 RESID 13 (C): CA 56.283 56.283 60.758 -4.475 RESID 13 (C): CB 43.127 43.127 24.617 18.510 RESID 13 (C): H 8.172 8.172 7.640 0.532 RESID 14 (G): N 111.154 111.154 113.865 -2.711 RESID 14 (G): CA 44.409 44.409 45.014 -0.605 RESID 14 (G): H 8.499 8.499 7.545 0.954 RESID 15 (R): N 119.836 119.836 121.436 -1.600 RESID 15 (R): HA 3.813 3.813 4.078 -0.265 RESID 15 (R): CA 60.119 60.119 59.608 0.511 RESID 15 (R): CB 30.358 30.358 30.348 0.011 RESID 15 (R): H 8.601 8.601 8.797 -0.196 RESID 16 (W): N 118.904 118.904 120.006 -1.102 RESID 16 (W): HA 4.410 4.410 4.451 -0.041 RESID 16 (W): CA 62.943 62.943 61.563 1.379 RESID 16 (W): CB 28.730 28.730 29.037 -0.307 RESID 16 (W): H 8.787 8.787 8.210 0.577 RESID 17 (C): N 118.726 118.726 118.707 0.019 RESID 17 (C): HA 4.433 4.433 4.158 0.275 RESID 17 (C): CA 59.092 59.092 60.640 -1.548 RESID 17 (C): CB 38.551 38.551 26.448 12.103 RESID 17 (C): H 9.016 9.016 8.616 0.400 RESID 18 (R): N 121.997 121.997 119.736 2.261 RESID 18 (R): HA 3.947 3.947 4.232 -0.285 RESID 18 (R): CA 59.992 59.992 58.908 1.084 RESID 18 (R): CB 29.956 29.956 30.368 -0.412 RESID 18 (R): H 8.824 8.824 8.494 0.330 RESID 19 (D): N 116.281 116.281 116.482 -0.201 RESID 19 (D): HA 4.441 4.441 4.535 -0.094 RESID 19 (D): CA 55.307 55.307 56.089 -0.782 RESID 19 (D): CB 40.997 40.997 41.865 -0.869 RESID 19 (D): H 7.677 7.677 7.752 -0.075 RESID 20 (H): N 113.786 113.786 117.648 -3.862 RESID 20 (H): HA 4.491 4.491 4.361 0.130 RESID 20 (H): CA 56.841 56.841 57.712 -0.871 RESID 20 (H): CB 29.262 29.262 30.511 -1.249 RESID 20 (H): H 7.523 7.523 8.226 -0.703 RESID 21 (S): N 115.298 115.298 114.587 0.711 RESID 21 (S): HA 4.868 4.868 4.249 0.619 RESID 21 (S): CA 57.831 57.831 59.697 -1.866 RESID 21 (S): CB 66.406 66.406 63.756 2.650 RESID 21 (S): H 8.084 8.084 7.619 0.465 RESID 22 (R): N 125.670 125.670 123.239 2.431 RESID 22 (R): HA 4.412 4.412 4.322 0.090 RESID 22 (R): CA 57.038 57.038 56.678 0.360 RESID 22 (R): CB 29.778 29.778 30.442 -0.664 RESID 22 (R): H 9.189 9.189 8.675 0.514 RESID 23 (C): N 116.441 116.441 118.759 -2.318 RESID 23 (C): HA 4.497 4.497 4.572 -0.075 RESID 23 (C): CA 56.829 56.829 57.863 -1.034 RESID 23 (C): CB 44.527 44.527 27.007 17.520 RESID 23 (C): H 8.338 8.338 8.106 0.232 N HA C CA CB H RESID 5 (C): -0.540 0.581 ----- -7.335 13.442 0.288 RESID 6 (C): -2.854 0.391 ----- -4.375 17.260 -0.141 RESID 7 (K): 2.032 0.129 ----- -1.411 0.281 -0.200 RESID 8 (N): 1.494 0.213 ----- -1.813 -0.523 0.411 RESID 9 (G): -1.367 ----- ----- -1.230 ----- -0.327 RESID 10 (K): -2.266 0.144 ----- -0.068 -1.968 0.349 RESID 11 (R): 3.954 -0.115 ----- 0.293 -0.443 0.192 RESID 12 (G): 0.117 ----- ----- -0.087 ----- 0.597 RESID 13 (C): -3.520 0.499 ----- -4.475 18.510 0.532 RESID 14 (G): -2.711 ----- ----- -0.605 ----- 0.954 RESID 15 (R): -1.600 -0.265 ----- 0.511 0.011 -0.196 RESID 16 (W): -1.102 -0.041 ----- 1.379 -0.307 0.577 RESID 17 (C): 0.019 0.275 ----- -1.548 12.103 0.400 RESID 18 (R): 2.261 -0.285 ----- 1.084 -0.412 0.330 RESID 19 (D): -0.201 -0.094 ----- -0.782 -0.869 -0.075 RESID 20 (H): -3.862 0.130 ----- -0.871 -1.249 -0.703 RESID 21 (S): 0.711 0.619 ----- -1.866 2.650 0.465 RESID 22 (R): 2.431 0.090 ----- 0.360 -0.664 0.514 RESID 23 (C): -2.318 -0.075 ----- -1.034 17.520 0.232 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 20 Average Difference: 0.554 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 23 Average Difference: -0.135 +/- 0.300 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: 2.389 ppm Count: 20 Average Difference: 1.267 +/- 2.078 ppm DATA CS_STAT_INFO CB RMS: 8.709 ppm Count: 17 Average Difference: -4.456 +/- 7.713 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 20 Average Difference: -0.214 +/- 0.390 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.924 -1.717 RESID 4 (R): HA 4.306 4.306 4.078 0.228 RESID 4 (R): CA 57.199 57.199 57.930 -0.731 RESID 4 (R): CB 30.238 30.238 29.430 0.808 RESID 4 (R): H 8.773 8.773 8.771 0.002 RESID 5 (C): N 118.725 118.725 120.342 -1.617 RESID 5 (C): HA 4.769 4.769 4.279 0.490 RESID 5 (C): CA 56.095 56.095 63.349 -7.254 RESID 5 (C): CB 39.361 39.361 25.730 13.631 RESID 5 (C): H 8.433 8.433 8.099 0.334 RESID 6 (C): N 115.197 115.197 118.589 -3.392 RESID 6 (C): HA 4.564 4.564 4.162 0.402 RESID 6 (C): CA 56.254 56.254 61.367 -5.114 RESID 6 (C): CB 43.014 43.014 25.599 17.415 RESID 6 (C): H 8.334 8.334 8.717 -0.383 RESID 7 (K): N 120.670 120.670 119.174 1.496 RESID 7 (K): HA 4.325 4.325 4.289 0.036 RESID 7 (K): CA 56.907 56.907 58.409 -1.502 RESID 7 (K): CB 32.909 32.909 32.817 0.092 RESID 7 (K): H 7.978 7.978 8.461 -0.483 RESID 8 (N): N 117.984 117.984 116.296 1.688 RESID 8 (N): HA 4.803 4.803 4.907 -0.104 RESID 8 (N): CA 53.212 53.212 53.502 -0.289 RESID 8 (N): CB 38.828 38.828 41.247 -2.419 RESID 8 (N): H 8.646 8.646 8.290 0.356 RESID 9 (G): N 108.754 108.754 109.328 -0.574 RESID 9 (G): CA 45.747 45.747 47.303 -1.556 RESID 9 (G): H 8.335 8.335 8.660 -0.325 RESID 10 (K): N 121.997 121.997 123.969 -1.972 RESID 10 (K): HA 4.281 4.281 4.090 0.191 RESID 10 (K): CA 57.687 57.687 58.312 -0.625 RESID 10 (K): CB 29.933 29.933 31.977 -2.045 RESID 10 (K): H 8.623 8.623 8.556 0.067 RESID 11 (R): N 119.929 119.929 115.245 4.684 RESID 11 (R): HA 4.263 4.263 4.340 -0.077 RESID 11 (R): CA 57.382 57.382 57.307 0.075 RESID 11 (R): CB 30.037 30.037 30.672 -0.634 RESID 11 (R): H 8.339 8.339 8.270 0.069 RESID 12 (G): N 107.982 107.982 106.280 1.702 RESID 12 (G): CA 45.302 45.302 44.869 0.433 RESID 12 (G): H 8.099 8.099 7.439 0.660 RESID 13 (C): N 118.834 118.834 122.285 -3.451 RESID 13 (C): HA 4.723 4.723 4.475 0.248 RESID 13 (C): CA 56.283 56.283 60.325 -4.042 RESID 13 (C): CB 43.127 43.127 25.532 17.595 RESID 13 (C): H 8.172 8.172 8.101 0.071 RESID 14 (G): N 111.154 111.154 114.507 -3.353 RESID 14 (G): CA 44.409 44.409 45.102 -0.693 RESID 14 (G): H 8.499 8.499 7.675 0.824 RESID 15 (R): N 119.836 119.836 120.877 -1.041 RESID 15 (R): HA 3.813 3.813 4.088 -0.275 RESID 15 (R): CA 60.119 60.119 60.222 -0.103 RESID 15 (R): CB 30.358 30.358 30.268 0.090 RESID 15 (R): H 8.601 8.601 8.764 -0.163 RESID 16 (W): N 118.904 118.904 120.223 -1.319 RESID 16 (W): HA 4.410 4.410 4.439 -0.029 RESID 16 (W): CA 62.943 62.943 61.498 1.445 RESID 16 (W): CB 28.730 28.730 28.976 -0.246 RESID 16 (W): H 8.787 8.787 8.276 0.511 RESID 17 (C): N 118.726 118.726 119.442 -0.716 RESID 17 (C): HA 4.433 4.433 4.231 0.202 RESID 17 (C): CA 59.092 59.092 60.558 -1.466 RESID 17 (C): CB 38.551 38.551 25.907 12.644 RESID 17 (C): H 9.016 9.016 8.722 0.294 RESID 18 (R): N 121.997 121.997 120.329 1.668 RESID 18 (R): HA 3.947 3.947 3.927 0.020 RESID 18 (R): CA 59.992 59.992 59.582 0.410 RESID 18 (R): CB 29.956 29.956 30.026 -0.070 RESID 18 (R): H 8.824 8.824 8.646 0.178 RESID 19 (D): N 116.281 116.281 114.886 1.395 RESID 19 (D): HA 4.441 4.441 4.490 -0.049 RESID 19 (D): CA 55.307 55.307 55.913 -0.606 RESID 19 (D): CB 40.997 40.997 41.911 -0.914 RESID 19 (D): H 7.677 7.677 7.827 -0.150 RESID 20 (H): N 113.786 113.786 116.178 -2.392 RESID 20 (H): HA 4.491 4.491 4.390 0.101 RESID 20 (H): CA 56.841 56.841 57.680 -0.839 RESID 20 (H): CB 29.262 29.262 31.100 -1.838 RESID 20 (H): H 7.523 7.523 8.375 -0.852 RESID 21 (S): N 115.298 115.298 114.339 0.959 RESID 21 (S): HA 4.868 4.868 4.411 0.457 RESID 21 (S): CA 57.831 57.831 58.581 -0.750 RESID 21 (S): CB 66.406 66.406 64.644 1.762 RESID 21 (S): H 8.084 8.084 7.736 0.348 RESID 22 (R): N 125.670 125.670 121.283 4.387 RESID 22 (R): HA 4.412 4.412 4.442 -0.030 RESID 22 (R): CA 57.038 57.038 57.192 -0.154 RESID 22 (R): CB 29.778 29.778 30.841 -1.063 RESID 22 (R): H 9.189 9.189 8.614 0.575 RESID 23 (C): N 116.441 116.441 117.997 -1.556 RESID 23 (C): HA 4.497 4.497 4.655 -0.158 RESID 23 (C): CA 56.829 56.829 57.136 -0.307 RESID 23 (C): CB 44.527 44.527 26.711 17.816 RESID 23 (C): H 8.338 8.338 8.199 0.139 N HA C CA CB H RESID 5 (C): -1.617 0.490 ----- -7.254 13.631 0.334 RESID 6 (C): -3.392 0.402 ----- -5.114 17.415 -0.383 RESID 7 (K): 1.496 0.036 ----- -1.502 0.092 -0.483 RESID 8 (N): 1.688 -0.104 ----- -0.289 -2.419 0.356 RESID 9 (G): -0.574 ----- ----- -1.556 ----- -0.325 RESID 10 (K): -1.972 0.191 ----- -0.625 -2.045 0.067 RESID 11 (R): 4.684 -0.077 ----- 0.075 -0.634 0.069 RESID 12 (G): 1.702 ----- ----- 0.433 ----- 0.660 RESID 13 (C): -3.451 0.248 ----- -4.042 17.595 0.071 RESID 14 (G): -3.353 ----- ----- -0.693 ----- 0.824 RESID 15 (R): -1.041 -0.275 ----- -0.103 0.090 -0.163 RESID 16 (W): -1.319 -0.029 ----- 1.445 -0.246 0.511 RESID 17 (C): -0.716 0.202 ----- -1.466 12.644 0.294 RESID 18 (R): 1.668 0.020 ----- 0.410 -0.070 0.178 RESID 19 (D): 1.395 -0.049 ----- -0.606 -0.914 -0.150 RESID 20 (H): -2.392 0.101 ----- -0.839 -1.838 -0.852 RESID 21 (S): 0.959 0.457 ----- -0.750 1.762 0.348 RESID 22 (R): 4.387 -0.030 ----- -0.154 -1.063 0.575 RESID 23 (C): -1.556 -0.158 ----- -0.307 17.816 0.139 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 20 Average Difference: 0.256 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 23 Average Difference: -0.080 +/- 0.299 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: 2.320 ppm Count: 20 Average Difference: 1.183 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 8.730 ppm Count: 17 Average Difference: -4.272 +/- 7.847 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 20 Average Difference: -0.104 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.943 -1.736 RESID 4 (R): HA 4.306 4.306 4.015 0.291 RESID 4 (R): CA 57.199 57.199 58.434 -1.235 RESID 4 (R): CB 30.238 30.238 29.567 0.671 RESID 4 (R): H 8.773 8.773 8.741 0.032 RESID 5 (C): N 118.725 118.725 117.923 0.802 RESID 5 (C): HA 4.769 4.769 4.274 0.495 RESID 5 (C): CA 56.095 56.095 63.077 -6.982 RESID 5 (C): CB 39.361 39.361 26.203 13.158 RESID 5 (C): H 8.433 8.433 8.361 0.072 RESID 6 (C): N 115.197 115.197 119.726 -4.529 RESID 6 (C): HA 4.564 4.564 4.229 0.335 RESID 6 (C): CA 56.254 56.254 61.525 -5.271 RESID 6 (C): CB 43.014 43.014 26.163 16.851 RESID 6 (C): H 8.334 8.334 8.439 -0.105 RESID 7 (K): N 120.670 120.670 119.404 1.266 RESID 7 (K): HA 4.325 4.325 4.149 0.176 RESID 7 (K): CA 56.907 56.907 58.564 -1.657 RESID 7 (K): CB 32.909 32.909 32.267 0.642 RESID 7 (K): H 7.978 7.978 8.616 -0.638 RESID 8 (N): N 117.984 117.984 116.344 1.640 RESID 8 (N): HA 4.803 4.803 4.847 -0.044 RESID 8 (N): CA 53.212 53.212 53.982 -0.770 RESID 8 (N): CB 38.828 38.828 40.884 -2.056 RESID 8 (N): H 8.646 8.646 8.011 0.635 RESID 9 (G): N 108.754 108.754 110.296 -1.542 RESID 9 (G): CA 45.747 45.747 46.801 -1.054 RESID 9 (G): H 8.335 8.335 8.053 0.282 RESID 10 (K): N 121.997 121.997 124.508 -2.511 RESID 10 (K): HA 4.281 4.281 4.215 0.066 RESID 10 (K): CA 57.687 57.687 57.412 0.275 RESID 10 (K): CB 29.933 29.933 31.973 -2.040 RESID 10 (K): H 8.623 8.623 8.301 0.322 RESID 11 (R): N 119.929 119.929 117.008 2.921 RESID 11 (R): HA 4.263 4.263 4.278 -0.015 RESID 11 (R): CA 57.382 57.382 57.587 -0.204 RESID 11 (R): CB 30.037 30.037 30.278 -0.241 RESID 11 (R): H 8.339 8.339 7.870 0.469 RESID 12 (G): N 107.982 107.982 107.597 0.385 RESID 12 (G): CA 45.302 45.302 45.521 -0.219 RESID 12 (G): H 8.099 8.099 7.412 0.687 RESID 13 (C): N 118.834 118.834 120.319 -1.485 RESID 13 (C): HA 4.723 4.723 4.254 0.469 RESID 13 (C): CA 56.283 56.283 60.775 -4.492 RESID 13 (C): CB 43.127 43.127 24.877 18.250 RESID 13 (C): H 8.172 8.172 7.663 0.509 RESID 14 (G): N 111.154 111.154 112.289 -1.135 RESID 14 (G): CA 44.409 44.409 44.789 -0.380 RESID 14 (G): H 8.499 8.499 7.736 0.763 RESID 15 (R): N 119.836 119.836 120.136 -0.300 RESID 15 (R): HA 3.813 3.813 4.000 -0.187 RESID 15 (R): CA 60.119 60.119 59.171 0.948 RESID 15 (R): CB 30.358 30.358 30.460 -0.103 RESID 15 (R): H 8.601 8.601 8.807 -0.206 RESID 16 (W): N 118.904 118.904 121.845 -2.941 RESID 16 (W): HA 4.410 4.410 4.596 -0.186 RESID 16 (W): CA 62.943 62.943 61.414 1.529 RESID 16 (W): CB 28.730 28.730 29.317 -0.587 RESID 16 (W): H 8.787 8.787 8.120 0.667 RESID 17 (C): N 118.726 118.726 119.239 -0.513 RESID 17 (C): HA 4.433 4.433 4.196 0.237 RESID 17 (C): CA 59.092 59.092 60.904 -1.812 RESID 17 (C): CB 38.551 38.551 26.400 12.151 RESID 17 (C): H 9.016 9.016 8.639 0.377 RESID 18 (R): N 121.997 121.997 118.814 3.183 RESID 18 (R): HA 3.947 3.947 4.040 -0.093 RESID 18 (R): CA 59.992 59.992 59.035 0.957 RESID 18 (R): CB 29.956 29.956 30.354 -0.398 RESID 18 (R): H 8.824 8.824 8.445 0.379 RESID 19 (D): N 116.281 116.281 116.963 -0.682 RESID 19 (D): HA 4.441 4.441 4.514 -0.073 RESID 19 (D): CA 55.307 55.307 56.048 -0.742 RESID 19 (D): CB 40.997 40.997 41.951 -0.954 RESID 19 (D): H 7.677 7.677 7.656 0.021 RESID 20 (H): N 113.786 113.786 117.463 -3.677 RESID 20 (H): HA 4.491 4.491 4.426 0.065 RESID 20 (H): CA 56.841 56.841 57.830 -0.989 RESID 20 (H): CB 29.262 29.262 30.933 -1.671 RESID 20 (H): H 7.523 7.523 8.315 -0.792 RESID 21 (S): N 115.298 115.298 114.588 0.710 RESID 21 (S): HA 4.868 4.868 4.359 0.509 RESID 21 (S): CA 57.831 57.831 58.953 -1.122 RESID 21 (S): CB 66.406 66.406 64.474 1.932 RESID 21 (S): H 8.084 8.084 7.193 0.891 RESID 22 (R): N 125.670 125.670 121.555 4.115 RESID 22 (R): HA 4.412 4.412 4.418 -0.006 RESID 22 (R): CA 57.038 57.038 56.415 0.623 RESID 22 (R): CB 29.778 29.778 30.473 -0.695 RESID 22 (R): H 9.189 9.189 8.623 0.566 RESID 23 (C): N 116.441 116.441 120.521 -4.080 RESID 23 (C): HA 4.497 4.497 4.486 0.011 RESID 23 (C): CA 56.829 56.829 59.227 -2.397 RESID 23 (C): CB 44.527 44.527 26.856 17.671 RESID 23 (C): H 8.338 8.338 8.265 0.073 N HA C CA CB H RESID 5 (C): 0.802 0.495 ----- -6.982 13.158 0.072 RESID 6 (C): -4.529 0.335 ----- -5.271 16.851 -0.105 RESID 7 (K): 1.266 0.176 ----- -1.657 0.642 -0.638 RESID 8 (N): 1.640 -0.044 ----- -0.770 -2.056 0.635 RESID 9 (G): -1.542 ----- ----- -1.054 ----- 0.282 RESID 10 (K): -2.511 0.066 ----- 0.275 -2.040 0.322 RESID 11 (R): 2.921 -0.015 ----- -0.204 -0.241 0.469 RESID 12 (G): 0.385 ----- ----- -0.219 ----- 0.687 RESID 13 (C): -1.485 0.469 ----- -4.492 18.250 0.509 RESID 14 (G): -1.135 ----- ----- -0.380 ----- 0.763 RESID 15 (R): -0.300 -0.187 ----- 0.948 -0.103 -0.206 RESID 16 (W): -2.941 -0.186 ----- 1.529 -0.587 0.667 RESID 17 (C): -0.513 0.237 ----- -1.812 12.151 0.377 RESID 18 (R): 3.183 -0.093 ----- 0.957 -0.398 0.379 RESID 19 (D): -0.682 -0.073 ----- -0.742 -0.954 0.021 RESID 20 (H): -3.677 0.065 ----- -0.989 -1.671 -0.792 RESID 21 (S): 0.710 0.509 ----- -1.122 1.932 0.891 RESID 22 (R): 4.115 -0.006 ----- 0.623 -0.695 0.566 RESID 23 (C): -4.080 0.011 ----- -2.397 17.671 0.073 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 20 Average Difference: 0.505 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 23 Average Difference: -0.124 +/- 0.263 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: 2.443 ppm Count: 20 Average Difference: 1.250 +/- 2.154 ppm DATA CS_STAT_INFO CB RMS: 8.636 ppm Count: 17 Average Difference: -4.270 +/- 7.737 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 20 Average Difference: -0.250 +/- 0.448 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.507 -1.300 RESID 4 (R): HA 4.306 4.306 4.003 0.303 RESID 4 (R): CA 57.199 57.199 59.019 -1.820 RESID 4 (R): CB 30.238 30.238 30.012 0.226 RESID 4 (R): H 8.773 8.773 8.677 0.096 RESID 5 (C): N 118.725 118.725 118.237 0.488 RESID 5 (C): HA 4.769 4.769 4.370 0.399 RESID 5 (C): CA 56.095 56.095 63.322 -7.227 RESID 5 (C): CB 39.361 39.361 25.965 13.396 RESID 5 (C): H 8.433 8.433 8.129 0.304 RESID 6 (C): N 115.197 115.197 118.036 -2.839 RESID 6 (C): HA 4.564 4.564 4.317 0.247 RESID 6 (C): CA 56.254 56.254 60.522 -4.268 RESID 6 (C): CB 43.014 43.014 25.583 17.431 RESID 6 (C): H 8.334 8.334 8.714 -0.380 RESID 7 (K): N 120.670 120.670 120.510 0.160 RESID 7 (K): HA 4.325 4.325 4.441 -0.116 RESID 7 (K): CA 56.907 56.907 57.808 -0.901 RESID 7 (K): CB 32.909 32.909 33.060 -0.151 RESID 7 (K): H 7.978 7.978 8.225 -0.247 RESID 8 (N): N 117.984 117.984 116.868 1.116 RESID 8 (N): HA 4.803 4.803 4.822 -0.019 RESID 8 (N): CA 53.212 53.212 53.997 -0.785 RESID 8 (N): CB 38.828 38.828 40.661 -1.833 RESID 8 (N): H 8.646 8.646 8.384 0.262 RESID 9 (G): N 108.754 108.754 109.682 -0.928 RESID 9 (G): CA 45.747 45.747 47.023 -1.276 RESID 9 (G): H 8.335 8.335 7.878 0.457 RESID 10 (K): N 121.997 121.997 124.747 -2.750 RESID 10 (K): HA 4.281 4.281 4.068 0.213 RESID 10 (K): CA 57.687 57.687 58.470 -0.783 RESID 10 (K): CB 29.933 29.933 32.203 -2.270 RESID 10 (K): H 8.623 8.623 8.474 0.149 RESID 11 (R): N 119.929 119.929 116.115 3.814 RESID 11 (R): HA 4.263 4.263 4.316 -0.053 RESID 11 (R): CA 57.382 57.382 57.520 -0.138 RESID 11 (R): CB 30.037 30.037 30.517 -0.480 RESID 11 (R): H 8.339 8.339 8.085 0.254 RESID 12 (G): N 107.982 107.982 107.748 0.234 RESID 12 (G): CA 45.302 45.302 45.310 -0.008 RESID 12 (G): H 8.099 8.099 7.264 0.835 RESID 13 (C): N 118.834 118.834 120.755 -1.921 RESID 13 (C): HA 4.723 4.723 4.121 0.602 RESID 13 (C): CA 56.283 56.283 60.290 -4.007 RESID 13 (C): CB 43.127 43.127 25.799 17.328 RESID 13 (C): H 8.172 8.172 7.826 0.346 RESID 14 (G): N 111.154 111.154 112.274 -1.120 RESID 14 (G): CA 44.409 44.409 44.767 -0.358 RESID 14 (G): H 8.499 8.499 7.628 0.871 RESID 15 (R): N 119.836 119.836 118.895 0.941 RESID 15 (R): HA 3.813 3.813 4.111 -0.298 RESID 15 (R): CA 60.119 60.119 60.070 0.049 RESID 15 (R): CB 30.358 30.358 30.276 0.082 RESID 15 (R): H 8.601 8.601 8.856 -0.255 RESID 16 (W): N 118.904 118.904 121.545 -2.641 RESID 16 (W): HA 4.410 4.410 4.593 -0.183 RESID 16 (W): CA 62.943 62.943 60.670 2.273 RESID 16 (W): CB 28.730 28.730 28.958 -0.228 RESID 16 (W): H 8.787 8.787 7.756 1.031 RESID 17 (C): N 118.726 118.726 119.383 -0.657 RESID 17 (C): HA 4.433 4.433 4.371 0.062 RESID 17 (C): CA 59.092 59.092 60.422 -1.330 RESID 17 (C): CB 38.551 38.551 26.084 12.467 RESID 17 (C): H 9.016 9.016 8.694 0.322 RESID 18 (R): N 121.997 121.997 120.227 1.770 RESID 18 (R): HA 3.947 3.947 4.053 -0.106 RESID 18 (R): CA 59.992 59.992 59.100 0.892 RESID 18 (R): CB 29.956 29.956 30.432 -0.476 RESID 18 (R): H 8.824 8.824 8.536 0.288 RESID 19 (D): N 116.281 116.281 115.726 0.555 RESID 19 (D): HA 4.441 4.441 4.525 -0.084 RESID 19 (D): CA 55.307 55.307 56.128 -0.821 RESID 19 (D): CB 40.997 40.997 41.623 -0.626 RESID 19 (D): H 7.677 7.677 7.818 -0.141 RESID 20 (H): N 113.786 113.786 117.041 -3.255 RESID 20 (H): HA 4.491 4.491 4.370 0.121 RESID 20 (H): CA 56.841 56.841 57.998 -1.157 RESID 20 (H): CB 29.262 29.262 30.649 -1.387 RESID 20 (H): H 7.523 7.523 8.250 -0.727 RESID 21 (S): N 115.298 115.298 113.959 1.339 RESID 21 (S): HA 4.868 4.868 4.377 0.491 RESID 21 (S): CA 57.831 57.831 59.053 -1.222 RESID 21 (S): CB 66.406 66.406 64.039 2.367 RESID 21 (S): H 8.084 8.084 7.226 0.858 RESID 22 (R): N 125.670 125.670 120.031 5.639 RESID 22 (R): HA 4.412 4.412 4.443 -0.031 RESID 22 (R): CA 57.038 57.038 55.617 1.421 RESID 22 (R): CB 29.778 29.778 29.953 -0.175 RESID 22 (R): H 9.189 9.189 8.570 0.619 RESID 23 (C): N 116.441 116.441 117.456 -1.015 RESID 23 (C): HA 4.497 4.497 4.800 -0.303 RESID 23 (C): CA 56.829 56.829 57.135 -0.306 RESID 23 (C): CB 44.527 44.527 29.963 14.564 RESID 23 (C): H 8.338 8.338 7.756 0.582 N HA C CA CB H RESID 5 (C): 0.488 0.399 ----- -7.227 13.396 0.304 RESID 6 (C): -2.839 0.247 ----- -4.268 17.431 -0.380 RESID 7 (K): 0.160 -0.116 ----- -0.901 -0.151 -0.247 RESID 8 (N): 1.116 -0.019 ----- -0.785 -1.833 0.262 RESID 9 (G): -0.928 ----- ----- -1.276 ----- 0.457 RESID 10 (K): -2.750 0.213 ----- -0.783 -2.270 0.149 RESID 11 (R): 3.814 -0.053 ----- -0.138 -0.480 0.254 RESID 12 (G): 0.234 ----- ----- -0.008 ----- 0.835 RESID 13 (C): -1.921 0.602 ----- -4.007 17.328 0.346 RESID 14 (G): -1.120 ----- ----- -0.358 ----- 0.871 RESID 15 (R): 0.941 -0.298 ----- 0.049 0.082 -0.255 RESID 16 (W): -2.641 -0.183 ----- 2.273 -0.228 1.031 RESID 17 (C): -0.657 0.062 ----- -1.330 12.467 0.322 RESID 18 (R): 1.770 -0.106 ----- 0.892 -0.476 0.288 RESID 19 (D): 0.555 -0.084 ----- -0.821 -0.626 -0.141 RESID 20 (H): -3.255 0.121 ----- -1.157 -1.387 -0.727 RESID 21 (S): 1.339 0.491 ----- -1.222 2.367 0.858 RESID 22 (R): 5.639 -0.031 ----- 1.421 -0.175 0.619 RESID 23 (C): -1.015 -0.303 ----- -0.306 14.564 0.582 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 20 Average Difference: 0.119 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 23 Average Difference: -0.098 +/- 0.290 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: 2.313 ppm Count: 20 Average Difference: 1.089 +/- 2.094 ppm DATA CS_STAT_INFO CB RMS: 8.289 ppm Count: 17 Average Difference: -4.131 +/- 7.408 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 20 Average Difference: -0.276 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 122.040 -1.833 RESID 4 (R): HA 4.306 4.306 4.062 0.244 RESID 4 (R): CA 57.199 57.199 58.443 -1.244 RESID 4 (R): CB 30.238 30.238 29.693 0.545 RESID 4 (R): H 8.773 8.773 8.727 0.046 RESID 5 (C): N 118.725 118.725 117.963 0.762 RESID 5 (C): HA 4.769 4.769 4.293 0.476 RESID 5 (C): CA 56.095 56.095 63.048 -6.953 RESID 5 (C): CB 39.361 39.361 26.052 13.309 RESID 5 (C): H 8.433 8.433 8.167 0.266 RESID 6 (C): N 115.197 115.197 117.959 -2.762 RESID 6 (C): HA 4.564 4.564 4.275 0.289 RESID 6 (C): CA 56.254 56.254 60.823 -4.569 RESID 6 (C): CB 43.014 43.014 25.897 17.117 RESID 6 (C): H 8.334 8.334 8.582 -0.248 RESID 7 (K): N 120.670 120.670 120.099 0.571 RESID 7 (K): HA 4.325 4.325 4.335 -0.010 RESID 7 (K): CA 56.907 56.907 58.217 -1.310 RESID 7 (K): CB 32.909 32.909 32.789 0.120 RESID 7 (K): H 7.978 7.978 8.442 -0.464 RESID 8 (N): N 117.984 117.984 116.253 1.731 RESID 8 (N): HA 4.803 4.803 4.831 -0.028 RESID 8 (N): CA 53.212 53.212 54.099 -0.887 RESID 8 (N): CB 38.828 38.828 40.956 -2.128 RESID 8 (N): H 8.646 8.646 8.460 0.186 RESID 9 (G): N 108.754 108.754 110.367 -1.613 RESID 9 (G): CA 45.747 45.747 47.035 -1.288 RESID 9 (G): H 8.335 8.335 8.598 -0.263 RESID 10 (K): N 121.997 121.997 124.197 -2.200 RESID 10 (K): HA 4.281 4.281 4.107 0.174 RESID 10 (K): CA 57.687 57.687 57.882 -0.195 RESID 10 (K): CB 29.933 29.933 31.898 -1.965 RESID 10 (K): H 8.623 8.623 8.292 0.331 RESID 11 (R): N 119.929 119.929 116.005 3.924 RESID 11 (R): HA 4.263 4.263 4.388 -0.125 RESID 11 (R): CA 57.382 57.382 56.993 0.389 RESID 11 (R): CB 30.037 30.037 30.565 -0.528 RESID 11 (R): H 8.339 8.339 8.041 0.298 RESID 12 (G): N 107.982 107.982 105.368 2.614 RESID 12 (G): CA 45.302 45.302 44.859 0.443 RESID 12 (G): H 8.099 8.099 7.547 0.552 RESID 13 (C): N 118.834 118.834 124.505 -5.671 RESID 13 (C): HA 4.723 4.723 4.770 -0.047 RESID 13 (C): CA 56.283 56.283 58.103 -1.820 RESID 13 (C): CB 43.127 43.127 24.302 18.825 RESID 13 (C): H 8.172 8.172 7.959 0.213 RESID 14 (G): N 111.154 111.154 111.604 -0.450 RESID 14 (G): CA 44.409 44.409 43.951 0.458 RESID 14 (G): H 8.499 8.499 8.575 -0.076 RESID 15 (R): N 119.836 119.836 120.421 -0.585 RESID 15 (R): HA 3.813 3.813 4.058 -0.245 RESID 15 (R): CA 60.119 60.119 59.480 0.639 RESID 15 (R): CB 30.358 30.358 30.102 0.256 RESID 15 (R): H 8.601 8.601 8.840 -0.239 RESID 16 (W): N 118.904 118.904 122.254 -3.350 RESID 16 (W): HA 4.410 4.410 4.487 -0.077 RESID 16 (W): CA 62.943 62.943 61.596 1.347 RESID 16 (W): CB 28.730 28.730 29.079 -0.350 RESID 16 (W): H 8.787 8.787 8.205 0.582 RESID 17 (C): N 118.726 118.726 118.756 -0.030 RESID 17 (C): HA 4.433 4.433 4.169 0.264 RESID 17 (C): CA 59.092 59.092 60.413 -1.321 RESID 17 (C): CB 38.551 38.551 26.358 12.193 RESID 17 (C): H 9.016 9.016 8.592 0.424 RESID 18 (R): N 121.997 121.997 120.335 1.662 RESID 18 (R): HA 3.947 3.947 4.256 -0.309 RESID 18 (R): CA 59.992 59.992 58.882 1.110 RESID 18 (R): CB 29.956 29.956 30.454 -0.498 RESID 18 (R): H 8.824 8.824 8.444 0.380 RESID 19 (D): N 116.281 116.281 115.008 1.273 RESID 19 (D): HA 4.441 4.441 4.489 -0.048 RESID 19 (D): CA 55.307 55.307 56.643 -1.336 RESID 19 (D): CB 40.997 40.997 41.932 -0.935 RESID 19 (D): H 7.677 7.677 7.835 -0.158 RESID 20 (H): N 113.786 113.786 116.277 -2.491 RESID 20 (H): HA 4.491 4.491 4.373 0.118 RESID 20 (H): CA 56.841 56.841 58.096 -1.255 RESID 20 (H): CB 29.262 29.262 30.425 -1.163 RESID 20 (H): H 7.523 7.523 8.325 -0.802 RESID 21 (S): N 115.298 115.298 115.020 0.278 RESID 21 (S): HA 4.868 4.868 4.214 0.654 RESID 21 (S): CA 57.831 57.831 60.080 -2.248 RESID 21 (S): CB 66.406 66.406 63.469 2.937 RESID 21 (S): H 8.084 8.084 7.365 0.719 RESID 22 (R): N 125.670 125.670 122.633 3.037 RESID 22 (R): HA 4.412 4.412 4.308 0.104 RESID 22 (R): CA 57.038 57.038 56.867 0.171 RESID 22 (R): CB 29.778 29.778 30.379 -0.601 RESID 22 (R): H 9.189 9.189 8.651 0.538 RESID 23 (C): N 116.441 116.441 120.386 -3.945 RESID 23 (C): HA 4.497 4.497 4.521 -0.024 RESID 23 (C): CA 56.829 56.829 58.358 -1.528 RESID 23 (C): CB 44.527 44.527 26.028 18.499 RESID 23 (C): H 8.338 8.338 8.013 0.325 N HA C CA CB H RESID 5 (C): 0.762 0.476 ----- -6.953 13.309 0.266 RESID 6 (C): -2.762 0.289 ----- -4.569 17.117 -0.248 RESID 7 (K): 0.571 -0.010 ----- -1.310 0.120 -0.464 RESID 8 (N): 1.731 -0.028 ----- -0.887 -2.128 0.186 RESID 9 (G): -1.613 ----- ----- -1.288 ----- -0.263 RESID 10 (K): -2.200 0.174 ----- -0.195 -1.965 0.331 RESID 11 (R): 3.924 -0.125 ----- 0.389 -0.528 0.298 RESID 12 (G): 2.614 ----- ----- 0.443 ----- 0.552 RESID 13 (C): -5.671 -0.047 ----- -1.820 18.825 0.213 RESID 14 (G): -0.450 ----- ----- 0.458 ----- -0.076 RESID 15 (R): -0.585 -0.245 ----- 0.639 0.256 -0.239 RESID 16 (W): -3.350 -0.077 ----- 1.347 -0.350 0.582 RESID 17 (C): -0.030 0.264 ----- -1.321 12.193 0.424 RESID 18 (R): 1.662 -0.309 ----- 1.110 -0.498 0.380 RESID 19 (D): 1.273 -0.048 ----- -1.336 -0.935 -0.158 RESID 20 (H): -2.491 0.118 ----- -1.255 -1.163 -0.802 RESID 21 (S): 0.278 0.654 ----- -2.248 2.937 0.719 RESID 22 (R): 3.037 0.104 ----- 0.171 -0.601 0.538 RESID 23 (C): -3.945 -0.024 ----- -1.528 18.499 0.325 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 20 Average Difference: 0.454 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 23 Average Difference: -0.036 +/- 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: 2.177 ppm Count: 20 Average Difference: 1.070 +/- 1.946 ppm DATA CS_STAT_INFO CB RMS: 8.865 ppm Count: 17 Average Difference: -4.449 +/- 7.904 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 20 Average Difference: -0.130 +/- 0.395 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.776 -1.569 RESID 4 (R): HA 4.306 4.306 4.132 0.174 RESID 4 (R): CA 57.199 57.199 58.144 -0.945 RESID 4 (R): CB 30.238 30.238 29.500 0.739 RESID 4 (R): H 8.773 8.773 8.811 -0.038 RESID 5 (C): N 118.725 118.725 119.833 -1.108 RESID 5 (C): HA 4.769 4.769 4.611 0.158 RESID 5 (C): CA 56.095 56.095 61.465 -5.370 RESID 5 (C): CB 39.361 39.361 26.423 12.938 RESID 5 (C): H 8.433 8.433 8.610 -0.177 RESID 6 (C): N 115.197 115.197 118.823 -3.626 RESID 6 (C): HA 4.564 4.564 4.178 0.386 RESID 6 (C): CA 56.254 56.254 61.790 -5.536 RESID 6 (C): CB 43.014 43.014 26.260 16.754 RESID 6 (C): H 8.334 8.334 8.582 -0.248 RESID 7 (K): N 120.670 120.670 118.600 2.070 RESID 7 (K): HA 4.325 4.325 4.214 0.111 RESID 7 (K): CA 56.907 56.907 58.346 -1.439 RESID 7 (K): CB 32.909 32.909 32.450 0.459 RESID 7 (K): H 7.978 7.978 8.161 -0.183 RESID 8 (N): N 117.984 117.984 116.303 1.681 RESID 8 (N): HA 4.803 4.803 4.682 0.121 RESID 8 (N): CA 53.212 53.212 54.412 -1.200 RESID 8 (N): CB 38.828 38.828 40.130 -1.302 RESID 8 (N): H 8.646 8.646 7.779 0.868 RESID 9 (G): N 108.754 108.754 109.523 -0.769 RESID 9 (G): CA 45.747 45.747 46.825 -1.077 RESID 9 (G): H 8.335 8.335 8.407 -0.072 RESID 10 (K): N 121.997 121.997 124.719 -2.722 RESID 10 (K): HA 4.281 4.281 4.050 0.231 RESID 10 (K): CA 57.687 57.687 58.417 -0.730 RESID 10 (K): CB 29.933 29.933 32.344 -2.411 RESID 10 (K): H 8.623 8.623 8.331 0.292 RESID 11 (R): N 119.929 119.929 115.842 4.087 RESID 11 (R): HA 4.263 4.263 4.367 -0.104 RESID 11 (R): CA 57.382 57.382 56.882 0.500 RESID 11 (R): CB 30.037 30.037 30.661 -0.624 RESID 11 (R): H 8.339 8.339 7.795 0.544 RESID 12 (G): N 107.982 107.982 105.468 2.514 RESID 12 (G): CA 45.302 45.302 44.864 0.438 RESID 12 (G): H 8.099 8.099 7.619 0.480 RESID 13 (C): N 118.834 118.834 123.367 -4.533 RESID 13 (C): HA 4.723 4.723 4.521 0.202 RESID 13 (C): CA 56.283 56.283 58.124 -1.841 RESID 13 (C): CB 43.127 43.127 24.413 18.714 RESID 13 (C): H 8.172 8.172 8.200 -0.028 RESID 14 (G): N 111.154 111.154 109.158 1.996 RESID 14 (G): CA 44.409 44.409 44.052 0.357 RESID 14 (G): H 8.499 8.499 8.358 0.141 RESID 15 (R): N 119.836 119.836 120.275 -0.439 RESID 15 (R): HA 3.813 3.813 4.069 -0.256 RESID 15 (R): CA 60.119 60.119 59.322 0.797 RESID 15 (R): CB 30.358 30.358 30.090 0.268 RESID 15 (R): H 8.601 8.601 8.862 -0.261 RESID 16 (W): N 118.904 118.904 121.825 -2.921 RESID 16 (W): HA 4.410 4.410 4.438 -0.028 RESID 16 (W): CA 62.943 62.943 61.692 1.251 RESID 16 (W): CB 28.730 28.730 28.909 -0.179 RESID 16 (W): H 8.787 8.787 8.324 0.463 RESID 17 (C): N 118.726 118.726 119.580 -0.854 RESID 17 (C): HA 4.433 4.433 3.817 0.616 RESID 17 (C): CA 59.092 59.092 61.959 -2.866 RESID 17 (C): CB 38.551 38.551 26.419 12.132 RESID 17 (C): H 9.016 9.016 8.155 0.861 RESID 18 (R): N 121.997 121.997 119.955 2.042 RESID 18 (R): HA 3.947 3.947 3.921 0.026 RESID 18 (R): CA 59.992 59.992 59.633 0.359 RESID 18 (R): CB 29.956 29.956 30.167 -0.211 RESID 18 (R): H 8.824 8.824 8.227 0.597 RESID 19 (D): N 116.281 116.281 114.576 1.705 RESID 19 (D): HA 4.441 4.441 4.501 -0.060 RESID 19 (D): CA 55.307 55.307 55.826 -0.519 RESID 19 (D): CB 40.997 40.997 41.749 -0.752 RESID 19 (D): H 7.677 7.677 7.850 -0.173 RESID 20 (H): N 113.786 113.786 115.895 -2.109 RESID 20 (H): HA 4.491 4.491 4.570 -0.079 RESID 20 (H): CA 56.841 56.841 56.784 0.057 RESID 20 (H): CB 29.262 29.262 30.938 -1.676 RESID 20 (H): H 7.523 7.523 8.334 -0.811 RESID 21 (S): N 115.298 115.298 113.846 1.452 RESID 21 (S): HA 4.868 4.868 4.563 0.305 RESID 21 (S): CA 57.831 57.831 56.405 1.426 RESID 21 (S): CB 66.406 66.406 64.918 1.488 RESID 21 (S): H 8.084 8.084 8.014 0.070 RESID 22 (R): N 125.670 125.670 121.282 4.388 RESID 22 (R): HA 4.412 4.412 4.370 0.042 RESID 22 (R): CA 57.038 57.038 56.551 0.487 RESID 22 (R): CB 29.778 29.778 30.470 -0.692 RESID 22 (R): H 9.189 9.189 8.442 0.747 RESID 23 (C): N 116.441 116.441 117.216 -0.775 RESID 23 (C): HA 4.497 4.497 4.839 -0.342 RESID 23 (C): CA 56.829 56.829 57.123 -0.294 RESID 23 (C): CB 44.527 44.527 29.077 15.450 RESID 23 (C): H 8.338 8.338 7.894 0.444 N HA C CA CB H RESID 5 (C): -1.108 0.158 ----- -5.370 12.938 -0.177 RESID 6 (C): -3.626 0.386 ----- -5.536 16.754 -0.248 RESID 7 (K): 2.070 0.111 ----- -1.439 0.459 -0.183 RESID 8 (N): 1.681 0.121 ----- -1.200 -1.302 0.868 RESID 9 (G): -0.769 ----- ----- -1.077 ----- -0.072 RESID 10 (K): -2.722 0.231 ----- -0.730 -2.411 0.292 RESID 11 (R): 4.087 -0.104 ----- 0.500 -0.624 0.544 RESID 12 (G): 2.514 ----- ----- 0.438 ----- 0.480 RESID 13 (C): -4.533 0.202 ----- -1.841 18.714 -0.028 RESID 14 (G): 1.996 ----- ----- 0.357 ----- 0.141 RESID 15 (R): -0.439 -0.256 ----- 0.797 0.268 -0.261 RESID 16 (W): -2.921 -0.028 ----- 1.251 -0.179 0.463 RESID 17 (C): -0.854 0.616 ----- -2.866 12.132 0.861 RESID 18 (R): 2.042 0.026 ----- 0.359 -0.211 0.597 RESID 19 (D): 1.705 -0.060 ----- -0.519 -0.752 -0.173 RESID 20 (H): -2.109 -0.079 ----- 0.057 -1.676 -0.811 RESID 21 (S): 1.452 0.305 ----- 1.426 1.488 0.070 RESID 22 (R): 4.388 0.042 ----- 0.487 -0.692 0.747 RESID 23 (C): -0.775 -0.342 ----- -0.294 15.450 0.444 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 20 Average Difference: -0.025 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 23 Average Difference: -0.047 +/- 0.333 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: 2.034 ppm Count: 20 Average Difference: 0.807 +/- 1.915 ppm DATA CS_STAT_INFO CB RMS: 8.398 ppm Count: 17 Average Difference: -4.182 +/- 7.507 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 20 Average Difference: -0.176 +/- 0.443 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.007 -0.800 RESID 4 (R): HA 4.306 4.306 4.519 -0.213 RESID 4 (R): CA 57.199 57.199 57.005 0.195 RESID 4 (R): CB 30.238 30.238 29.648 0.590 RESID 4 (R): H 8.773 8.773 8.745 0.028 RESID 5 (C): N 118.725 118.725 120.236 -1.511 RESID 5 (C): HA 4.769 4.769 4.402 0.367 RESID 5 (C): CA 56.095 56.095 62.449 -6.354 RESID 5 (C): CB 39.361 39.361 26.409 12.952 RESID 5 (C): H 8.433 8.433 8.402 0.031 RESID 6 (C): N 115.197 115.197 119.427 -4.230 RESID 6 (C): HA 4.564 4.564 4.113 0.451 RESID 6 (C): CA 56.254 56.254 62.392 -6.138 RESID 6 (C): CB 43.014 43.014 26.198 16.816 RESID 6 (C): H 8.334 8.334 8.820 -0.486 RESID 7 (K): N 120.670 120.670 117.732 2.938 RESID 7 (K): HA 4.325 4.325 4.178 0.147 RESID 7 (K): CA 56.907 56.907 58.471 -1.565 RESID 7 (K): CB 32.909 32.909 32.282 0.627 RESID 7 (K): H 7.978 7.978 8.270 -0.292 RESID 8 (N): N 117.984 117.984 116.840 1.144 RESID 8 (N): HA 4.803 4.803 4.646 0.157 RESID 8 (N): CA 53.212 53.212 54.433 -1.221 RESID 8 (N): CB 38.828 38.828 39.471 -0.643 RESID 8 (N): H 8.646 8.646 7.615 1.031 RESID 9 (G): N 108.754 108.754 110.209 -1.455 RESID 9 (G): CA 45.747 45.747 46.880 -1.133 RESID 9 (G): H 8.335 8.335 8.471 -0.136 RESID 10 (K): N 121.997 121.997 124.529 -2.532 RESID 10 (K): HA 4.281 4.281 4.160 0.121 RESID 10 (K): CA 57.687 57.687 57.657 0.030 RESID 10 (K): CB 29.933 29.933 32.001 -2.068 RESID 10 (K): H 8.623 8.623 8.245 0.378 RESID 11 (R): N 119.929 119.929 116.177 3.752 RESID 11 (R): HA 4.263 4.263 4.400 -0.137 RESID 11 (R): CA 57.382 57.382 56.936 0.446 RESID 11 (R): CB 30.037 30.037 30.627 -0.590 RESID 11 (R): H 8.339 8.339 7.896 0.443 RESID 12 (G): N 107.982 107.982 107.916 0.066 RESID 12 (G): CA 45.302 45.302 45.523 -0.221 RESID 12 (G): H 8.099 8.099 7.555 0.544 RESID 13 (C): N 118.834 118.834 120.427 -1.593 RESID 13 (C): HA 4.723 4.723 4.235 0.488 RESID 13 (C): CA 56.283 56.283 60.747 -4.464 RESID 13 (C): CB 43.127 43.127 24.936 18.191 RESID 13 (C): H 8.172 8.172 7.595 0.577 RESID 14 (G): N 111.154 111.154 113.355 -2.201 RESID 14 (G): CA 44.409 44.409 44.771 -0.362 RESID 14 (G): H 8.499 8.499 7.847 0.652 RESID 15 (R): N 119.836 119.836 120.885 -1.049 RESID 15 (R): HA 3.813 3.813 3.989 -0.176 RESID 15 (R): CA 60.119 60.119 60.259 -0.140 RESID 15 (R): CB 30.358 30.358 30.442 -0.084 RESID 15 (R): H 8.601 8.601 8.790 -0.189 RESID 16 (W): N 118.904 118.904 121.629 -2.725 RESID 16 (W): HA 4.410 4.410 4.565 -0.155 RESID 16 (W): CA 62.943 62.943 61.468 1.475 RESID 16 (W): CB 28.730 28.730 29.000 -0.270 RESID 16 (W): H 8.787 8.787 8.157 0.630 RESID 17 (C): N 118.726 118.726 120.076 -1.350 RESID 17 (C): HA 4.433 4.433 4.114 0.319 RESID 17 (C): CA 59.092 59.092 60.965 -1.873 RESID 17 (C): CB 38.551 38.551 25.762 12.789 RESID 17 (C): H 9.016 9.016 8.851 0.165 RESID 18 (R): N 121.997 121.997 120.015 1.982 RESID 18 (R): HA 3.947 3.947 4.003 -0.056 RESID 18 (R): CA 59.992 59.992 59.219 0.773 RESID 18 (R): CB 29.956 29.956 30.070 -0.114 RESID 18 (R): H 8.824 8.824 8.674 0.150 RESID 19 (D): N 116.281 116.281 116.200 0.081 RESID 19 (D): HA 4.441 4.441 4.530 -0.089 RESID 19 (D): CA 55.307 55.307 56.086 -0.779 RESID 19 (D): CB 40.997 40.997 42.038 -1.041 RESID 19 (D): H 7.677 7.677 7.671 0.006 RESID 20 (H): N 113.786 113.786 115.998 -2.212 RESID 20 (H): HA 4.491 4.491 4.446 0.045 RESID 20 (H): CA 56.841 56.841 56.995 -0.154 RESID 20 (H): CB 29.262 29.262 30.818 -1.556 RESID 20 (H): H 7.523 7.523 8.253 -0.730 RESID 21 (S): N 115.298 115.298 114.733 0.565 RESID 21 (S): HA 4.868 4.868 4.459 0.409 RESID 21 (S): CA 57.831 57.831 58.111 -0.280 RESID 21 (S): CB 66.406 66.406 64.634 1.772 RESID 21 (S): H 8.084 8.084 7.845 0.239 RESID 22 (R): N 125.670 125.670 121.685 3.985 RESID 22 (R): HA 4.412 4.412 4.391 0.021 RESID 22 (R): CA 57.038 57.038 56.727 0.311 RESID 22 (R): CB 29.778 29.778 30.570 -0.792 RESID 22 (R): H 9.189 9.189 8.524 0.665 RESID 23 (C): N 116.441 116.441 119.377 -2.936 RESID 23 (C): HA 4.497 4.497 4.663 -0.166 RESID 23 (C): CA 56.829 56.829 57.009 -0.180 RESID 23 (C): CB 44.527 44.527 27.402 17.125 RESID 23 (C): H 8.338 8.338 8.090 0.248 N HA C CA CB H RESID 5 (C): -1.511 0.367 ----- -6.354 12.952 0.031 RESID 6 (C): -4.230 0.451 ----- -6.138 16.816 -0.486 RESID 7 (K): 2.938 0.147 ----- -1.565 0.627 -0.292 RESID 8 (N): 1.144 0.157 ----- -1.221 -0.643 1.031 RESID 9 (G): -1.455 ----- ----- -1.133 ----- -0.136 RESID 10 (K): -2.532 0.121 ----- 0.030 -2.068 0.378 RESID 11 (R): 3.752 -0.137 ----- 0.446 -0.590 0.443 RESID 12 (G): 0.066 ----- ----- -0.221 ----- 0.544 RESID 13 (C): -1.593 0.488 ----- -4.464 18.191 0.577 RESID 14 (G): -2.201 ----- ----- -0.362 ----- 0.652 RESID 15 (R): -1.049 -0.176 ----- -0.140 -0.084 -0.189 RESID 16 (W): -2.725 -0.155 ----- 1.475 -0.270 0.630 RESID 17 (C): -1.350 0.319 ----- -1.873 12.789 0.165 RESID 18 (R): 1.982 -0.056 ----- 0.773 -0.114 0.150 RESID 19 (D): 0.081 -0.089 ----- -0.779 -1.041 0.006 RESID 20 (H): -2.212 0.045 ----- -0.154 -1.556 -0.730 RESID 21 (S): 0.565 0.409 ----- -0.280 1.772 0.239 RESID 22 (R): 3.985 0.021 ----- 0.311 -0.792 0.665 RESID 23 (C): -2.936 -0.166 ----- -0.180 17.125 0.248 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 20 Average Difference: 0.504 +/- 2.290 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 23 Average Difference: -0.099 +/- 0.272 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: 2.353 ppm Count: 20 Average Difference: 1.082 +/- 2.144 ppm DATA CS_STAT_INFO CB RMS: 8.580 ppm Count: 17 Average Difference: -4.336 +/- 7.632 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 20 Average Difference: -0.198 +/- 0.435 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.741 -1.534 RESID 4 (R): HA 4.306 4.306 4.061 0.245 RESID 4 (R): CA 57.199 57.199 58.123 -0.923 RESID 4 (R): CB 30.238 30.238 29.436 0.802 RESID 4 (R): H 8.773 8.773 8.875 -0.102 RESID 5 (C): N 118.725 118.725 118.357 0.368 RESID 5 (C): HA 4.769 4.769 4.301 0.468 RESID 5 (C): CA 56.095 56.095 63.056 -6.961 RESID 5 (C): CB 39.361 39.361 26.027 13.334 RESID 5 (C): H 8.433 8.433 8.292 0.141 RESID 6 (C): N 115.197 115.197 119.097 -3.900 RESID 6 (C): HA 4.564 4.564 4.172 0.392 RESID 6 (C): CA 56.254 56.254 61.669 -5.415 RESID 6 (C): CB 43.014 43.014 26.103 16.911 RESID 6 (C): H 8.334 8.334 8.642 -0.308 RESID 7 (K): N 120.670 120.670 117.911 2.759 RESID 7 (K): HA 4.325 4.325 4.121 0.204 RESID 7 (K): CA 56.907 56.907 58.559 -1.652 RESID 7 (K): CB 32.909 32.909 32.403 0.506 RESID 7 (K): H 7.978 7.978 8.447 -0.469 RESID 8 (N): N 117.984 117.984 116.554 1.430 RESID 8 (N): HA 4.803 4.803 4.709 0.094 RESID 8 (N): CA 53.212 53.212 54.376 -1.164 RESID 8 (N): CB 38.828 38.828 40.009 -1.181 RESID 8 (N): H 8.646 8.646 7.867 0.779 RESID 9 (G): N 108.754 108.754 109.754 -1.000 RESID 9 (G): CA 45.747 45.747 47.012 -1.265 RESID 9 (G): H 8.335 8.335 8.247 0.088 RESID 10 (K): N 121.997 121.997 124.743 -2.746 RESID 10 (K): HA 4.281 4.281 4.048 0.233 RESID 10 (K): CA 57.687 57.687 58.512 -0.825 RESID 10 (K): CB 29.933 29.933 32.229 -2.296 RESID 10 (K): H 8.623 8.623 8.451 0.172 RESID 11 (R): N 119.929 119.929 115.979 3.950 RESID 11 (R): HA 4.263 4.263 4.337 -0.074 RESID 11 (R): CA 57.382 57.382 56.943 0.439 RESID 11 (R): CB 30.037 30.037 30.582 -0.545 RESID 11 (R): H 8.339 8.339 8.030 0.309 RESID 12 (G): N 107.982 107.982 107.802 0.180 RESID 12 (G): CA 45.302 45.302 45.693 -0.391 RESID 12 (G): H 8.099 8.099 7.663 0.436 RESID 13 (C): N 118.834 118.834 120.047 -1.213 RESID 13 (C): HA 4.723 4.723 4.262 0.461 RESID 13 (C): CA 56.283 56.283 60.369 -4.086 RESID 13 (C): CB 43.127 43.127 25.202 17.925 RESID 13 (C): H 8.172 8.172 7.692 0.480 RESID 14 (G): N 111.154 111.154 113.339 -2.185 RESID 14 (G): CA 44.409 44.409 44.803 -0.394 RESID 14 (G): H 8.499 8.499 7.886 0.613 RESID 15 (R): N 119.836 119.836 120.904 -1.068 RESID 15 (R): HA 3.813 3.813 4.027 -0.214 RESID 15 (R): CA 60.119 60.119 59.478 0.641 RESID 15 (R): CB 30.358 30.358 30.606 -0.248 RESID 15 (R): H 8.601 8.601 8.802 -0.201 RESID 16 (W): N 118.904 118.904 122.110 -3.206 RESID 16 (W): HA 4.410 4.410 4.555 -0.145 RESID 16 (W): CA 62.943 62.943 61.624 1.319 RESID 16 (W): CB 28.730 28.730 28.879 -0.149 RESID 16 (W): H 8.787 8.787 8.153 0.634 RESID 17 (C): N 118.726 118.726 119.067 -0.341 RESID 17 (C): HA 4.433 4.433 4.263 0.170 RESID 17 (C): CA 59.092 59.092 60.718 -1.625 RESID 17 (C): CB 38.551 38.551 26.225 12.326 RESID 17 (C): H 9.016 9.016 8.675 0.341 RESID 18 (R): N 121.997 121.997 119.523 2.474 RESID 18 (R): HA 3.947 3.947 4.010 -0.063 RESID 18 (R): CA 59.992 59.992 59.535 0.457 RESID 18 (R): CB 29.956 29.956 30.349 -0.393 RESID 18 (R): H 8.824 8.824 8.421 0.403 RESID 19 (D): N 116.281 116.281 117.282 -1.001 RESID 19 (D): HA 4.441 4.441 4.540 -0.099 RESID 19 (D): CA 55.307 55.307 56.897 -1.590 RESID 19 (D): CB 40.997 40.997 41.396 -0.399 RESID 19 (D): H 7.677 7.677 7.976 -0.299 RESID 20 (H): N 113.786 113.786 117.527 -3.741 RESID 20 (H): HA 4.491 4.491 4.409 0.082 RESID 20 (H): CA 56.841 56.841 58.422 -1.581 RESID 20 (H): CB 29.262 29.262 30.334 -1.072 RESID 20 (H): H 7.523 7.523 8.538 -1.015 RESID 21 (S): N 115.298 115.298 114.015 1.283 RESID 21 (S): HA 4.868 4.868 4.336 0.532 RESID 21 (S): CA 57.831 57.831 59.224 -1.393 RESID 21 (S): CB 66.406 66.406 64.158 2.248 RESID 21 (S): H 8.084 8.084 7.323 0.761 RESID 22 (R): N 125.670 125.670 119.388 6.282 RESID 22 (R): HA 4.412 4.412 4.445 -0.033 RESID 22 (R): CA 57.038 57.038 55.712 1.326 RESID 22 (R): CB 29.778 29.778 30.297 -0.519 RESID 22 (R): H 9.189 9.189 8.496 0.693 RESID 23 (C): N 116.441 116.441 118.363 -1.922 RESID 23 (C): HA 4.497 4.497 4.699 -0.202 RESID 23 (C): CA 56.829 56.829 57.712 -0.882 RESID 23 (C): CB 44.527 44.527 28.015 16.512 RESID 23 (C): H 8.338 8.338 7.847 0.491 N HA C CA CB H RESID 5 (C): 0.368 0.468 ----- -6.961 13.334 0.141 RESID 6 (C): -3.900 0.392 ----- -5.415 16.911 -0.308 RESID 7 (K): 2.759 0.204 ----- -1.652 0.506 -0.469 RESID 8 (N): 1.430 0.094 ----- -1.164 -1.181 0.779 RESID 9 (G): -1.000 ----- ----- -1.265 ----- 0.088 RESID 10 (K): -2.746 0.233 ----- -0.825 -2.296 0.172 RESID 11 (R): 3.950 -0.074 ----- 0.439 -0.545 0.309 RESID 12 (G): 0.180 ----- ----- -0.391 ----- 0.436 RESID 13 (C): -1.213 0.461 ----- -4.086 17.925 0.480 RESID 14 (G): -2.185 ----- ----- -0.394 ----- 0.613 RESID 15 (R): -1.068 -0.214 ----- 0.641 -0.248 -0.201 RESID 16 (W): -3.206 -0.145 ----- 1.319 -0.149 0.634 RESID 17 (C): -0.341 0.170 ----- -1.625 12.326 0.341 RESID 18 (R): 2.474 -0.063 ----- 0.457 -0.393 0.403 RESID 19 (D): -1.001 -0.099 ----- -1.590 -0.399 -0.299 RESID 20 (H): -3.741 0.082 ----- -1.581 -1.072 -1.015 RESID 21 (S): 1.283 0.532 ----- -1.393 2.248 0.761 RESID 22 (R): 6.282 -0.033 ----- 1.326 -0.519 0.693 RESID 23 (C): -1.922 -0.202 ----- -0.882 16.512 0.491 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 20 Average Difference: 0.257 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 23 Average Difference: -0.128 +/- 0.262 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: 2.416 ppm Count: 20 Average Difference: 1.298 +/- 2.090 ppm DATA CS_STAT_INFO CB RMS: 8.487 ppm Count: 17 Average Difference: -4.339 +/- 7.518 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 20 Average Difference: -0.197 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.216 -1.009 RESID 4 (R): HA 4.306 4.306 4.492 -0.186 RESID 4 (R): CA 57.199 57.199 57.142 0.058 RESID 4 (R): CB 30.238 30.238 29.556 0.682 RESID 4 (R): H 8.773 8.773 8.653 0.120 RESID 5 (C): N 118.725 118.725 120.625 -1.900 RESID 5 (C): HA 4.769 4.769 4.309 0.460 RESID 5 (C): CA 56.095 56.095 63.001 -6.906 RESID 5 (C): CB 39.361 39.361 26.030 13.331 RESID 5 (C): H 8.433 8.433 8.478 -0.045 RESID 6 (C): N 115.197 115.197 119.664 -4.467 RESID 6 (C): HA 4.564 4.564 4.184 0.380 RESID 6 (C): CA 56.254 56.254 61.823 -5.569 RESID 6 (C): CB 43.014 43.014 26.255 16.759 RESID 6 (C): H 8.334 8.334 8.807 -0.473 RESID 7 (K): N 120.670 120.670 117.326 3.344 RESID 7 (K): HA 4.325 4.325 4.264 0.061 RESID 7 (K): CA 56.907 56.907 58.538 -1.631 RESID 7 (K): CB 32.909 32.909 32.417 0.492 RESID 7 (K): H 7.978 7.978 8.109 -0.131 RESID 8 (N): N 117.984 117.984 116.481 1.503 RESID 8 (N): HA 4.803 4.803 4.691 0.112 RESID 8 (N): CA 53.212 53.212 54.359 -1.147 RESID 8 (N): CB 38.828 38.828 40.033 -1.205 RESID 8 (N): H 8.646 8.646 7.906 0.740 RESID 9 (G): N 108.754 108.754 109.778 -1.024 RESID 9 (G): CA 45.747 45.747 46.659 -0.912 RESID 9 (G): H 8.335 8.335 8.169 0.166 RESID 10 (K): N 121.997 121.997 124.941 -2.944 RESID 10 (K): HA 4.281 4.281 4.123 0.158 RESID 10 (K): CA 57.687 57.687 58.213 -0.526 RESID 10 (K): CB 29.933 29.933 32.475 -2.542 RESID 10 (K): H 8.623 8.623 8.375 0.248 RESID 11 (R): N 119.929 119.929 115.778 4.151 RESID 11 (R): HA 4.263 4.263 4.281 -0.018 RESID 11 (R): CA 57.382 57.382 57.345 0.037 RESID 11 (R): CB 30.037 30.037 30.570 -0.533 RESID 11 (R): H 8.339 8.339 7.767 0.572 RESID 12 (G): N 107.982 107.982 106.301 1.681 RESID 12 (G): CA 45.302 45.302 45.294 0.008 RESID 12 (G): H 8.099 8.099 7.492 0.607 RESID 13 (C): N 118.834 118.834 122.507 -3.673 RESID 13 (C): HA 4.723 4.723 4.397 0.326 RESID 13 (C): CA 56.283 56.283 59.199 -2.916 RESID 13 (C): CB 43.127 43.127 24.264 18.863 RESID 13 (C): H 8.172 8.172 7.639 0.533 RESID 14 (G): N 111.154 111.154 110.922 0.232 RESID 14 (G): CA 44.409 44.409 44.092 0.317 RESID 14 (G): H 8.499 8.499 8.471 0.028 RESID 15 (R): N 119.836 119.836 121.210 -1.374 RESID 15 (R): HA 3.813 3.813 4.049 -0.236 RESID 15 (R): CA 60.119 60.119 59.156 0.964 RESID 15 (R): CB 30.358 30.358 29.985 0.373 RESID 15 (R): H 8.601 8.601 8.902 -0.301 RESID 16 (W): N 118.904 118.904 122.006 -3.102 RESID 16 (W): HA 4.410 4.410 4.490 -0.081 RESID 16 (W): CA 62.943 62.943 61.557 1.386 RESID 16 (W): CB 28.730 28.730 28.937 -0.207 RESID 16 (W): H 8.787 8.787 8.309 0.478 RESID 17 (C): N 118.726 118.726 119.942 -1.216 RESID 17 (C): HA 4.433 4.433 4.155 0.278 RESID 17 (C): CA 59.092 59.092 60.800 -1.708 RESID 17 (C): CB 38.551 38.551 25.943 12.608 RESID 17 (C): H 9.016 9.016 8.089 0.927 RESID 18 (R): N 121.997 121.997 120.255 1.742 RESID 18 (R): HA 3.947 3.947 3.897 0.050 RESID 18 (R): CA 59.992 59.992 59.502 0.490 RESID 18 (R): CB 29.956 29.956 30.189 -0.233 RESID 18 (R): H 8.824 8.824 8.342 0.482 RESID 19 (D): N 116.281 116.281 114.719 1.562 RESID 19 (D): HA 4.441 4.441 4.509 -0.068 RESID 19 (D): CA 55.307 55.307 56.783 -1.476 RESID 19 (D): CB 40.997 40.997 41.982 -0.985 RESID 19 (D): H 7.677 7.677 7.561 0.116 RESID 20 (H): N 113.786 113.786 116.376 -2.590 RESID 20 (H): HA 4.491 4.491 4.384 0.107 RESID 20 (H): CA 56.841 56.841 57.816 -0.975 RESID 20 (H): CB 29.262 29.262 30.281 -1.019 RESID 20 (H): H 7.523 7.523 8.357 -0.834 RESID 21 (S): N 115.298 115.298 112.899 2.399 RESID 21 (S): HA 4.868 4.868 4.524 0.344 RESID 21 (S): CA 57.831 57.831 58.164 -0.333 RESID 21 (S): CB 66.406 66.406 64.934 1.472 RESID 21 (S): H 8.084 8.084 7.662 0.422 RESID 22 (R): N 125.670 125.670 120.940 4.730 RESID 22 (R): HA 4.412 4.412 4.277 0.135 RESID 22 (R): CA 57.038 57.038 56.735 0.303 RESID 22 (R): CB 29.778 29.778 29.875 -0.097 RESID 22 (R): H 9.189 9.189 8.595 0.594 RESID 23 (C): N 116.441 116.441 117.210 -0.769 RESID 23 (C): HA 4.497 4.497 4.881 -0.384 RESID 23 (C): CA 56.829 56.829 57.173 -0.344 RESID 23 (C): CB 44.527 44.527 28.046 16.481 RESID 23 (C): H 8.338 8.338 8.044 0.294 N HA C CA CB H RESID 5 (C): -1.900 0.460 ----- -6.906 13.331 -0.045 RESID 6 (C): -4.467 0.380 ----- -5.569 16.759 -0.473 RESID 7 (K): 3.344 0.061 ----- -1.631 0.492 -0.131 RESID 8 (N): 1.503 0.112 ----- -1.147 -1.205 0.740 RESID 9 (G): -1.024 ----- ----- -0.912 ----- 0.166 RESID 10 (K): -2.944 0.158 ----- -0.526 -2.542 0.248 RESID 11 (R): 4.151 -0.018 ----- 0.037 -0.533 0.572 RESID 12 (G): 1.681 ----- ----- 0.008 ----- 0.607 RESID 13 (C): -3.673 0.326 ----- -2.916 18.863 0.533 RESID 14 (G): 0.232 ----- ----- 0.317 ----- 0.028 RESID 15 (R): -1.374 -0.236 ----- 0.964 0.373 -0.301 RESID 16 (W): -3.102 -0.081 ----- 1.386 -0.207 0.478 RESID 17 (C): -1.216 0.278 ----- -1.708 12.608 0.927 RESID 18 (R): 1.742 0.050 ----- 0.490 -0.233 0.482 RESID 19 (D): 1.562 -0.068 ----- -1.476 -0.985 0.116 RESID 20 (H): -2.590 0.107 ----- -0.975 -1.019 -0.834 RESID 21 (S): 2.399 0.344 ----- -0.333 1.472 0.422 RESID 22 (R): 4.730 0.135 ----- 0.303 -0.097 0.594 RESID 23 (C): -0.769 -0.384 ----- -0.344 16.481 0.294 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 20 Average Difference: 0.136 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 23 Average Difference: -0.060 +/- 0.309 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: 2.257 ppm Count: 20 Average Difference: 1.044 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 8.603 ppm Count: 17 Average Difference: -4.367 +/- 7.641 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 20 Average Difference: -0.227 +/- 0.434 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 122.019 -1.812 RESID 4 (R): HA 4.306 4.306 3.969 0.337 RESID 4 (R): CA 57.199 57.199 59.082 -1.883 RESID 4 (R): CB 30.238 30.238 29.905 0.333 RESID 4 (R): H 8.773 8.773 8.631 0.142 RESID 5 (C): N 118.725 118.725 118.864 -0.139 RESID 5 (C): HA 4.769 4.769 4.321 0.448 RESID 5 (C): CA 56.095 56.095 63.394 -7.299 RESID 5 (C): CB 39.361 39.361 25.692 13.669 RESID 5 (C): H 8.433 8.433 8.362 0.071 RESID 6 (C): N 115.197 115.197 117.951 -2.754 RESID 6 (C): HA 4.564 4.564 4.308 0.257 RESID 6 (C): CA 56.254 56.254 60.492 -4.237 RESID 6 (C): CB 43.014 43.014 26.140 16.874 RESID 6 (C): H 8.334 8.334 8.702 -0.368 RESID 7 (K): N 120.670 120.670 119.477 1.193 RESID 7 (K): HA 4.325 4.325 4.251 0.074 RESID 7 (K): CA 56.907 56.907 58.267 -1.360 RESID 7 (K): CB 32.909 32.909 32.670 0.239 RESID 7 (K): H 7.978 7.978 8.430 -0.452 RESID 8 (N): N 117.984 117.984 116.688 1.296 RESID 8 (N): HA 4.803 4.803 4.799 0.004 RESID 8 (N): CA 53.212 53.212 54.375 -1.163 RESID 8 (N): CB 38.828 38.828 40.302 -1.474 RESID 8 (N): H 8.646 8.646 8.447 0.199 RESID 9 (G): N 108.754 108.754 109.602 -0.848 RESID 9 (G): CA 45.747 45.747 46.833 -1.086 RESID 9 (G): H 8.335 8.335 7.666 0.669 RESID 10 (K): N 121.997 121.997 124.449 -2.452 RESID 10 (K): HA 4.281 4.281 4.062 0.219 RESID 10 (K): CA 57.687 57.687 58.351 -0.664 RESID 10 (K): CB 29.933 29.933 32.349 -2.416 RESID 10 (K): H 8.623 8.623 8.424 0.199 RESID 11 (R): N 119.929 119.929 116.276 3.653 RESID 11 (R): HA 4.263 4.263 4.318 -0.055 RESID 11 (R): CA 57.382 57.382 57.416 -0.034 RESID 11 (R): CB 30.037 30.037 30.490 -0.453 RESID 11 (R): H 8.339 8.339 7.985 0.354 RESID 12 (G): N 107.982 107.982 107.872 0.110 RESID 12 (G): CA 45.302 45.302 45.746 -0.444 RESID 12 (G): H 8.099 8.099 7.418 0.681 RESID 13 (C): N 118.834 118.834 121.745 -2.911 RESID 13 (C): HA 4.723 4.723 4.286 0.437 RESID 13 (C): CA 56.283 56.283 60.314 -4.031 RESID 13 (C): CB 43.127 43.127 25.017 18.110 RESID 13 (C): H 8.172 8.172 7.584 0.588 RESID 14 (G): N 111.154 111.154 114.042 -2.888 RESID 14 (G): CA 44.409 44.409 45.083 -0.674 RESID 14 (G): H 8.499 8.499 7.588 0.911 RESID 15 (R): N 119.836 119.836 120.023 -0.187 RESID 15 (R): HA 3.813 3.813 4.021 -0.208 RESID 15 (R): CA 60.119 60.119 59.181 0.938 RESID 15 (R): CB 30.358 30.358 30.448 -0.090 RESID 15 (R): H 8.601 8.601 8.805 -0.204 RESID 16 (W): N 118.904 118.904 122.249 -3.345 RESID 16 (W): HA 4.410 4.410 4.564 -0.154 RESID 16 (W): CA 62.943 62.943 61.519 1.424 RESID 16 (W): CB 28.730 28.730 29.185 -0.455 RESID 16 (W): H 8.787 8.787 8.173 0.614 RESID 17 (C): N 118.726 118.726 119.947 -1.221 RESID 17 (C): HA 4.433 4.433 4.170 0.263 RESID 17 (C): CA 59.092 59.092 60.657 -1.565 RESID 17 (C): CB 38.551 38.551 25.896 12.655 RESID 17 (C): H 9.016 9.016 8.751 0.265 RESID 18 (R): N 121.997 121.997 120.274 1.723 RESID 18 (R): HA 3.947 3.947 4.143 -0.196 RESID 18 (R): CA 59.992 59.992 59.178 0.814 RESID 18 (R): CB 29.956 29.956 30.222 -0.266 RESID 18 (R): H 8.824 8.824 8.690 0.134 RESID 19 (D): N 116.281 116.281 114.661 1.620 RESID 19 (D): HA 4.441 4.441 4.502 -0.061 RESID 19 (D): CA 55.307 55.307 56.120 -0.813 RESID 19 (D): CB 40.997 40.997 41.836 -0.838 RESID 19 (D): H 7.677 7.677 7.719 -0.042 RESID 20 (H): N 113.786 113.786 115.985 -2.199 RESID 20 (H): HA 4.491 4.491 4.409 0.082 RESID 20 (H): CA 56.841 56.841 57.403 -0.562 RESID 20 (H): CB 29.262 29.262 31.185 -1.923 RESID 20 (H): H 7.523 7.523 8.294 -0.771 RESID 21 (S): N 115.298 115.298 115.529 -0.231 RESID 21 (S): HA 4.868 4.868 4.426 0.442 RESID 21 (S): CA 57.831 57.831 58.559 -0.728 RESID 21 (S): CB 66.406 66.406 64.366 2.040 RESID 21 (S): H 8.084 8.084 7.676 0.408 RESID 22 (R): N 125.670 125.670 121.706 3.964 RESID 22 (R): HA 4.412 4.412 4.287 0.125 RESID 22 (R): CA 57.038 57.038 56.884 0.154 RESID 22 (R): CB 29.778 29.778 30.367 -0.589 RESID 22 (R): H 9.189 9.189 8.450 0.739 RESID 23 (C): N 116.441 116.441 118.730 -2.289 RESID 23 (C): HA 4.497 4.497 4.625 -0.128 RESID 23 (C): CA 56.829 56.829 57.567 -0.738 RESID 23 (C): CB 44.527 44.527 27.194 17.333 RESID 23 (C): H 8.338 8.338 8.165 0.173 N HA C CA CB H RESID 5 (C): -0.139 0.448 ----- -7.299 13.669 0.071 RESID 6 (C): -2.754 0.257 ----- -4.237 16.874 -0.368 RESID 7 (K): 1.193 0.074 ----- -1.360 0.239 -0.452 RESID 8 (N): 1.296 0.004 ----- -1.163 -1.474 0.199 RESID 9 (G): -0.848 ----- ----- -1.086 ----- 0.669 RESID 10 (K): -2.452 0.219 ----- -0.664 -2.416 0.199 RESID 11 (R): 3.653 -0.055 ----- -0.034 -0.453 0.354 RESID 12 (G): 0.110 ----- ----- -0.444 ----- 0.681 RESID 13 (C): -2.911 0.437 ----- -4.031 18.110 0.588 RESID 14 (G): -2.888 ----- ----- -0.674 ----- 0.911 RESID 15 (R): -0.187 -0.208 ----- 0.938 -0.090 -0.204 RESID 16 (W): -3.345 -0.154 ----- 1.424 -0.455 0.614 RESID 17 (C): -1.221 0.263 ----- -1.565 12.655 0.265 RESID 18 (R): 1.723 -0.196 ----- 0.814 -0.266 0.134 RESID 19 (D): 1.620 -0.061 ----- -0.813 -0.838 -0.042 RESID 20 (H): -2.199 0.082 ----- -0.562 -1.923 -0.771 RESID 21 (S): -0.231 0.442 ----- -0.728 2.040 0.408 RESID 22 (R): 3.964 0.125 ----- 0.154 -0.589 0.739 RESID 23 (C): -2.289 -0.128 ----- -0.738 17.333 0.173 DATA CS_STAT_INFO N RMS: 2.180 ppm Count: 20 Average Difference: 0.486 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 23 Average Difference: -0.111 +/- 0.272 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: 2.287 ppm Count: 20 Average Difference: 1.198 +/- 1.999 ppm DATA CS_STAT_INFO CB RMS: 8.670 ppm Count: 17 Average Difference: -4.279 +/- 7.772 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 20 Average Difference: -0.215 +/- 0.434 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.339 -1.132 RESID 4 (R): HA 4.306 4.306 4.005 0.301 RESID 4 (R): CA 57.199 57.199 58.070 -0.871 RESID 4 (R): CB 30.238 30.238 29.039 1.199 RESID 4 (R): H 8.773 8.773 8.856 -0.083 RESID 5 (C): N 118.725 118.725 119.603 -0.878 RESID 5 (C): HA 4.769 4.769 4.466 0.303 RESID 5 (C): CA 56.095 56.095 62.331 -6.237 RESID 5 (C): CB 39.361 39.361 25.832 13.529 RESID 5 (C): H 8.433 8.433 8.602 -0.169 RESID 6 (C): N 115.197 115.197 119.596 -4.399 RESID 6 (C): HA 4.564 4.564 4.232 0.332 RESID 6 (C): CA 56.254 56.254 61.338 -5.084 RESID 6 (C): CB 43.014 43.014 26.254 16.760 RESID 6 (C): H 8.334 8.334 8.648 -0.314 RESID 7 (K): N 120.670 120.670 118.615 2.055 RESID 7 (K): HA 4.325 4.325 4.206 0.119 RESID 7 (K): CA 56.907 56.907 58.149 -1.242 RESID 7 (K): CB 32.909 32.909 32.472 0.437 RESID 7 (K): H 7.978 7.978 8.362 -0.384 RESID 8 (N): N 117.984 117.984 116.107 1.877 RESID 8 (N): HA 4.803 4.803 4.708 0.095 RESID 8 (N): CA 53.212 53.212 53.951 -0.739 RESID 8 (N): CB 38.828 38.828 40.115 -1.287 RESID 8 (N): H 8.646 8.646 7.661 0.985 RESID 9 (G): N 108.754 108.754 110.042 -1.288 RESID 9 (G): CA 45.747 45.747 46.925 -1.178 RESID 9 (G): H 8.335 8.335 8.190 0.145 RESID 10 (K): N 121.997 121.997 124.270 -2.273 RESID 10 (K): HA 4.281 4.281 4.086 0.195 RESID 10 (K): CA 57.687 57.687 58.182 -0.495 RESID 10 (K): CB 29.933 29.933 32.240 -2.307 RESID 10 (K): H 8.623 8.623 8.267 0.356 RESID 11 (R): N 119.929 119.929 115.656 4.273 RESID 11 (R): HA 4.263 4.263 4.352 -0.089 RESID 11 (R): CA 57.382 57.382 57.217 0.165 RESID 11 (R): CB 30.037 30.037 30.553 -0.516 RESID 11 (R): H 8.339 8.339 8.069 0.270 RESID 12 (G): N 107.982 107.982 106.800 1.182 RESID 12 (G): CA 45.302 45.302 45.088 0.214 RESID 12 (G): H 8.099 8.099 7.456 0.643 RESID 13 (C): N 118.834 118.834 120.061 -1.227 RESID 13 (C): HA 4.723 4.723 4.342 0.381 RESID 13 (C): CA 56.283 56.283 61.146 -4.863 RESID 13 (C): CB 43.127 43.127 25.678 17.449 RESID 13 (C): H 8.172 8.172 7.731 0.441 RESID 14 (G): N 111.154 111.154 112.290 -1.136 RESID 14 (G): CA 44.409 44.409 44.985 -0.576 RESID 14 (G): H 8.499 8.499 7.725 0.774 RESID 15 (R): N 119.836 119.836 119.805 0.031 RESID 15 (R): HA 3.813 3.813 4.055 -0.242 RESID 15 (R): CA 60.119 60.119 58.929 1.190 RESID 15 (R): CB 30.358 30.358 30.310 0.048 RESID 15 (R): H 8.601 8.601 8.721 -0.120 RESID 16 (W): N 118.904 118.904 121.472 -2.568 RESID 16 (W): HA 4.410 4.410 4.489 -0.079 RESID 16 (W): CA 62.943 62.943 61.372 1.571 RESID 16 (W): CB 28.730 28.730 28.950 -0.220 RESID 16 (W): H 8.787 8.787 8.208 0.579 RESID 17 (C): N 118.726 118.726 119.837 -1.111 RESID 17 (C): HA 4.433 4.433 4.204 0.229 RESID 17 (C): CA 59.092 59.092 60.941 -1.849 RESID 17 (C): CB 38.551 38.551 26.167 12.384 RESID 17 (C): H 9.016 9.016 8.196 0.820 RESID 18 (R): N 121.997 121.997 119.400 2.597 RESID 18 (R): HA 3.947 3.947 3.999 -0.052 RESID 18 (R): CA 59.992 59.992 59.495 0.497 RESID 18 (R): CB 29.956 29.956 30.120 -0.165 RESID 18 (R): H 8.824 8.824 8.417 0.407 RESID 19 (D): N 116.281 116.281 115.442 0.839 RESID 19 (D): HA 4.441 4.441 4.583 -0.142 RESID 19 (D): CA 55.307 55.307 56.198 -0.891 RESID 19 (D): CB 40.997 40.997 42.082 -1.085 RESID 19 (D): H 7.677 7.677 7.752 -0.075 RESID 20 (H): N 113.786 113.786 115.919 -2.133 RESID 20 (H): HA 4.491 4.491 4.498 -0.007 RESID 20 (H): CA 56.841 56.841 57.050 -0.209 RESID 20 (H): CB 29.262 29.262 30.956 -1.694 RESID 20 (H): H 7.523 7.523 8.429 -0.906 RESID 21 (S): N 115.298 115.298 114.808 0.490 RESID 21 (S): HA 4.868 4.868 4.699 0.169 RESID 21 (S): CA 57.831 57.831 57.489 0.342 RESID 21 (S): CB 66.406 66.406 65.234 1.172 RESID 21 (S): H 8.084 8.084 7.992 0.092 RESID 22 (R): N 125.670 125.670 120.889 4.781 RESID 22 (R): HA 4.412 4.412 4.496 -0.084 RESID 22 (R): CA 57.038 57.038 56.118 0.920 RESID 22 (R): CB 29.778 29.778 30.330 -0.552 RESID 22 (R): H 9.189 9.189 8.606 0.583 RESID 23 (C): N 116.441 116.441 119.399 -2.958 RESID 23 (C): HA 4.497 4.497 4.695 -0.198 RESID 23 (C): CA 56.829 56.829 57.014 -0.185 RESID 23 (C): CB 44.527 44.527 27.275 17.252 RESID 23 (C): H 8.338 8.338 8.055 0.283 N HA C CA CB H RESID 5 (C): -0.878 0.303 ----- -6.237 13.529 -0.169 RESID 6 (C): -4.399 0.332 ----- -5.084 16.760 -0.314 RESID 7 (K): 2.055 0.119 ----- -1.242 0.437 -0.384 RESID 8 (N): 1.877 0.095 ----- -0.739 -1.287 0.985 RESID 9 (G): -1.288 ----- ----- -1.178 ----- 0.145 RESID 10 (K): -2.273 0.195 ----- -0.495 -2.307 0.356 RESID 11 (R): 4.273 -0.089 ----- 0.165 -0.516 0.270 RESID 12 (G): 1.182 ----- ----- 0.214 ----- 0.643 RESID 13 (C): -1.227 0.381 ----- -4.863 17.449 0.441 RESID 14 (G): -1.136 ----- ----- -0.576 ----- 0.774 RESID 15 (R): 0.031 -0.242 ----- 1.190 0.048 -0.120 RESID 16 (W): -2.568 -0.079 ----- 1.571 -0.220 0.579 RESID 17 (C): -1.111 0.229 ----- -1.849 12.384 0.820 RESID 18 (R): 2.597 -0.052 ----- 0.497 -0.165 0.407 RESID 19 (D): 0.839 -0.142 ----- -0.891 -1.085 -0.075 RESID 20 (H): -2.133 -0.007 ----- -0.209 -1.694 -0.906 RESID 21 (S): 0.490 0.169 ----- 0.342 1.172 0.092 RESID 22 (R): 4.781 -0.084 ----- 0.920 -0.552 0.583 RESID 23 (C): -2.958 -0.198 ----- -0.185 17.252 0.283 DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 20 Average Difference: 0.149 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 23 Average Difference: -0.074 +/- 0.263 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: 2.266 ppm Count: 20 Average Difference: 0.976 +/- 2.098 ppm DATA CS_STAT_INFO CB RMS: 8.520 ppm Count: 17 Average Difference: -4.259 +/- 7.606 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 20 Average Difference: -0.216 +/- 0.469 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.439 -1.232 RESID 4 (R): HA 4.306 4.306 4.122 0.184 RESID 4 (R): CA 57.199 57.199 58.025 -0.826 RESID 4 (R): CB 30.238 30.238 29.477 0.761 RESID 4 (R): H 8.773 8.773 8.682 0.091 RESID 5 (C): N 118.725 118.725 120.169 -1.444 RESID 5 (C): HA 4.769 4.769 4.144 0.625 RESID 5 (C): CA 56.095 56.095 63.085 -6.990 RESID 5 (C): CB 39.361 39.361 25.905 13.456 RESID 5 (C): H 8.433 8.433 8.511 -0.078 RESID 6 (C): N 115.197 115.197 119.981 -4.784 RESID 6 (C): HA 4.564 4.564 4.206 0.358 RESID 6 (C): CA 56.254 56.254 61.885 -5.631 RESID 6 (C): CB 43.014 43.014 25.730 17.284 RESID 6 (C): H 8.334 8.334 8.787 -0.453 RESID 7 (K): N 120.670 120.670 118.907 1.763 RESID 7 (K): HA 4.325 4.325 4.164 0.161 RESID 7 (K): CA 56.907 56.907 58.725 -1.818 RESID 7 (K): CB 32.909 32.909 32.633 0.276 RESID 7 (K): H 7.978 7.978 7.587 0.391 RESID 8 (N): N 117.984 117.984 116.212 1.772 RESID 8 (N): HA 4.803 4.803 4.589 0.214 RESID 8 (N): CA 53.212 53.212 55.111 -1.899 RESID 8 (N): CB 38.828 38.828 39.661 -0.833 RESID 8 (N): H 8.646 8.646 8.403 0.243 RESID 9 (G): N 108.754 108.754 109.480 -0.726 RESID 9 (G): CA 45.747 45.747 46.734 -0.987 RESID 9 (G): H 8.335 8.335 8.535 -0.200 RESID 10 (K): N 121.997 121.997 125.249 -3.252 RESID 10 (K): HA 4.281 4.281 4.096 0.185 RESID 10 (K): CA 57.687 57.687 58.468 -0.781 RESID 10 (K): CB 29.933 29.933 32.524 -2.591 RESID 10 (K): H 8.623 8.623 8.328 0.295 RESID 11 (R): N 119.929 119.929 116.070 3.859 RESID 11 (R): HA 4.263 4.263 4.299 -0.036 RESID 11 (R): CA 57.382 57.382 57.635 -0.253 RESID 11 (R): CB 30.037 30.037 30.642 -0.605 RESID 11 (R): H 8.339 8.339 7.744 0.595 RESID 12 (G): N 107.982 107.982 107.641 0.341 RESID 12 (G): CA 45.302 45.302 45.418 -0.116 RESID 12 (G): H 8.099 8.099 7.276 0.823 RESID 13 (C): N 118.834 118.834 121.987 -3.153 RESID 13 (C): HA 4.723 4.723 4.168 0.555 RESID 13 (C): CA 56.283 56.283 61.168 -4.885 RESID 13 (C): CB 43.127 43.127 24.706 18.421 RESID 13 (C): H 8.172 8.172 8.000 0.172 RESID 14 (G): N 111.154 111.154 112.744 -1.590 RESID 14 (G): CA 44.409 44.409 45.237 -0.828 RESID 14 (G): H 8.499 8.499 7.583 0.916 RESID 15 (R): N 119.836 119.836 119.275 0.561 RESID 15 (R): HA 3.813 3.813 4.064 -0.251 RESID 15 (R): CA 60.119 60.119 59.091 1.028 RESID 15 (R): CB 30.358 30.358 30.157 0.201 RESID 15 (R): H 8.601 8.601 8.755 -0.154 RESID 16 (W): N 118.904 118.904 121.533 -2.629 RESID 16 (W): HA 4.410 4.410 4.595 -0.185 RESID 16 (W): CA 62.943 62.943 60.743 2.200 RESID 16 (W): CB 28.730 28.730 28.917 -0.187 RESID 16 (W): H 8.787 8.787 7.670 1.117 RESID 17 (C): N 118.726 118.726 120.210 -1.484 RESID 17 (C): HA 4.433 4.433 4.175 0.258 RESID 17 (C): CA 59.092 59.092 60.943 -1.851 RESID 17 (C): CB 38.551 38.551 25.786 12.765 RESID 17 (C): H 9.016 9.016 8.767 0.249 RESID 18 (R): N 121.997 121.997 119.504 2.493 RESID 18 (R): HA 3.947 3.947 3.985 -0.038 RESID 18 (R): CA 59.992 59.992 59.438 0.554 RESID 18 (R): CB 29.956 29.956 30.142 -0.186 RESID 18 (R): H 8.824 8.824 8.622 0.202 RESID 19 (D): N 116.281 116.281 114.652 1.629 RESID 19 (D): HA 4.441 4.441 4.528 -0.087 RESID 19 (D): CA 55.307 55.307 55.938 -0.631 RESID 19 (D): CB 40.997 40.997 41.896 -0.899 RESID 19 (D): H 7.677 7.677 7.624 0.053 RESID 20 (H): N 113.786 113.786 115.738 -1.952 RESID 20 (H): HA 4.491 4.491 4.450 0.041 RESID 20 (H): CA 56.841 56.841 57.745 -0.904 RESID 20 (H): CB 29.262 29.262 31.548 -2.286 RESID 20 (H): H 7.523 7.523 8.341 -0.818 RESID 21 (S): N 115.298 115.298 114.752 0.546 RESID 21 (S): HA 4.868 4.868 4.504 0.364 RESID 21 (S): CA 57.831 57.831 57.952 -0.121 RESID 21 (S): CB 66.406 66.406 64.857 1.549 RESID 21 (S): H 8.084 8.084 7.811 0.273 RESID 22 (R): N 125.670 125.670 120.737 4.933 RESID 22 (R): HA 4.412 4.412 4.488 -0.076 RESID 22 (R): CA 57.038 57.038 56.446 0.592 RESID 22 (R): CB 29.778 29.778 30.065 -0.287 RESID 22 (R): H 9.189 9.189 8.558 0.631 RESID 23 (C): N 116.441 116.441 120.186 -3.745 RESID 23 (C): HA 4.497 4.497 4.736 -0.239 RESID 23 (C): CA 56.829 56.829 57.357 -0.528 RESID 23 (C): CB 44.527 44.527 26.845 17.682 RESID 23 (C): H 8.338 8.338 7.819 0.519 N HA C CA CB H RESID 5 (C): -1.444 0.625 ----- -6.990 13.456 -0.078 RESID 6 (C): -4.784 0.358 ----- -5.631 17.284 -0.453 RESID 7 (K): 1.763 0.161 ----- -1.818 0.276 0.391 RESID 8 (N): 1.772 0.214 ----- -1.899 -0.833 0.243 RESID 9 (G): -0.726 ----- ----- -0.987 ----- -0.200 RESID 10 (K): -3.252 0.185 ----- -0.781 -2.591 0.295 RESID 11 (R): 3.859 -0.036 ----- -0.253 -0.605 0.595 RESID 12 (G): 0.341 ----- ----- -0.116 ----- 0.823 RESID 13 (C): -3.153 0.555 ----- -4.885 18.421 0.172 RESID 14 (G): -1.590 ----- ----- -0.828 ----- 0.916 RESID 15 (R): 0.561 -0.251 ----- 1.028 0.201 -0.154 RESID 16 (W): -2.629 -0.185 ----- 2.200 -0.187 1.117 RESID 17 (C): -1.484 0.258 ----- -1.851 12.765 0.249 RESID 18 (R): 2.493 -0.038 ----- 0.554 -0.186 0.202 RESID 19 (D): 1.629 -0.087 ----- -0.631 -0.899 0.053 RESID 20 (H): -1.952 0.041 ----- -0.904 -2.286 -0.818 RESID 21 (S): 0.546 0.364 ----- -0.121 1.549 0.273 RESID 22 (R): 4.933 -0.076 ----- 0.592 -0.287 0.631 RESID 23 (C): -3.745 -0.239 ----- -0.528 17.682 0.519 DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 20 Average Difference: 0.405 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 23 Average Difference: -0.111 +/- 0.296 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: 2.509 ppm Count: 20 Average Difference: 1.234 +/- 2.241 ppm DATA CS_STAT_INFO CB RMS: 8.784 ppm Count: 17 Average Difference: -4.384 +/- 7.847 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 20 Average Difference: -0.243 +/- 0.462 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.791 -1.584 RESID 4 (R): HA 4.306 4.306 3.975 0.331 RESID 4 (R): CA 57.199 57.199 58.945 -1.746 RESID 4 (R): CB 30.238 30.238 29.705 0.533 RESID 4 (R): H 8.773 8.773 8.776 -0.003 RESID 5 (C): N 118.725 118.725 118.086 0.639 RESID 5 (C): HA 4.769 4.769 4.301 0.468 RESID 5 (C): CA 56.095 56.095 63.210 -7.115 RESID 5 (C): CB 39.361 39.361 26.199 13.162 RESID 5 (C): H 8.433 8.433 8.548 -0.115 RESID 6 (C): N 115.197 115.197 119.712 -4.515 RESID 6 (C): HA 4.564 4.564 4.283 0.281 RESID 6 (C): CA 56.254 56.254 61.834 -5.580 RESID 6 (C): CB 43.014 43.014 25.669 17.345 RESID 6 (C): H 8.334 8.334 8.684 -0.350 RESID 7 (K): N 120.670 120.670 120.100 0.570 RESID 7 (K): HA 4.325 4.325 4.162 0.163 RESID 7 (K): CA 56.907 56.907 58.747 -1.840 RESID 7 (K): CB 32.909 32.909 32.590 0.319 RESID 7 (K): H 7.978 7.978 8.531 -0.553 RESID 8 (N): N 117.984 117.984 115.876 2.108 RESID 8 (N): HA 4.803 4.803 4.837 -0.034 RESID 8 (N): CA 53.212 53.212 54.280 -1.068 RESID 8 (N): CB 38.828 38.828 40.015 -1.187 RESID 8 (N): H 8.646 8.646 8.164 0.482 RESID 9 (G): N 108.754 108.754 109.702 -0.948 RESID 9 (G): CA 45.747 45.747 46.794 -1.046 RESID 9 (G): H 8.335 8.335 7.462 0.873 RESID 10 (K): N 121.997 121.997 124.733 -2.736 RESID 10 (K): HA 4.281 4.281 4.208 0.073 RESID 10 (K): CA 57.687 57.687 57.918 -0.231 RESID 10 (K): CB 29.933 29.933 32.408 -2.475 RESID 10 (K): H 8.623 8.623 8.348 0.275 RESID 11 (R): N 119.929 119.929 116.832 3.097 RESID 11 (R): HA 4.263 4.263 4.371 -0.108 RESID 11 (R): CA 57.382 57.382 57.001 0.381 RESID 11 (R): CB 30.037 30.037 30.376 -0.339 RESID 11 (R): H 8.339 8.339 7.832 0.507 RESID 12 (G): N 107.982 107.982 108.260 -0.278 RESID 12 (G): CA 45.302 45.302 45.751 -0.449 RESID 12 (G): H 8.099 8.099 7.456 0.643 RESID 13 (C): N 118.834 118.834 121.399 -2.565 RESID 13 (C): HA 4.723 4.723 4.220 0.503 RESID 13 (C): CA 56.283 56.283 60.746 -4.463 RESID 13 (C): CB 43.127 43.127 24.922 18.205 RESID 13 (C): H 8.172 8.172 8.080 0.092 RESID 14 (G): N 111.154 111.154 113.779 -2.625 RESID 14 (G): CA 44.409 44.409 44.959 -0.550 RESID 14 (G): H 8.499 8.499 7.539 0.960 RESID 15 (R): N 119.836 119.836 120.688 -0.852 RESID 15 (R): HA 3.813 3.813 4.009 -0.196 RESID 15 (R): CA 60.119 60.119 59.966 0.153 RESID 15 (R): CB 30.358 30.358 30.585 -0.227 RESID 15 (R): H 8.601 8.601 8.724 -0.123 RESID 16 (W): N 118.904 118.904 121.560 -2.656 RESID 16 (W): HA 4.410 4.410 4.370 0.040 RESID 16 (W): CA 62.943 62.943 61.739 1.204 RESID 16 (W): CB 28.730 28.730 28.970 -0.240 RESID 16 (W): H 8.787 8.787 8.151 0.636 RESID 17 (C): N 118.726 118.726 119.369 -0.643 RESID 17 (C): HA 4.433 4.433 4.218 0.215 RESID 17 (C): CA 59.092 59.092 60.601 -1.509 RESID 17 (C): CB 38.551 38.551 25.927 12.624 RESID 17 (C): H 9.016 9.016 8.787 0.229 RESID 18 (R): N 121.997 121.997 119.949 2.048 RESID 18 (R): HA 3.947 3.947 3.972 -0.025 RESID 18 (R): CA 59.992 59.992 59.592 0.400 RESID 18 (R): CB 29.956 29.956 30.083 -0.127 RESID 18 (R): H 8.824 8.824 8.643 0.181 RESID 19 (D): N 116.281 116.281 114.651 1.630 RESID 19 (D): HA 4.441 4.441 4.554 -0.113 RESID 19 (D): CA 55.307 55.307 55.946 -0.639 RESID 19 (D): CB 40.997 40.997 42.009 -1.012 RESID 19 (D): H 7.677 7.677 7.879 -0.202 RESID 20 (H): N 113.786 113.786 116.428 -2.642 RESID 20 (H): HA 4.491 4.491 4.457 0.034 RESID 20 (H): CA 56.841 56.841 57.303 -0.462 RESID 20 (H): CB 29.262 29.262 31.000 -1.738 RESID 20 (H): H 7.523 7.523 8.465 -0.942 RESID 21 (S): N 115.298 115.298 114.727 0.571 RESID 21 (S): HA 4.868 4.868 4.455 0.413 RESID 21 (S): CA 57.831 57.831 58.318 -0.487 RESID 21 (S): CB 66.406 66.406 64.609 1.797 RESID 21 (S): H 8.084 8.084 7.643 0.441 RESID 22 (R): N 125.670 125.670 120.452 5.218 RESID 22 (R): HA 4.412 4.412 4.390 0.022 RESID 22 (R): CA 57.038 57.038 56.404 0.633 RESID 22 (R): CB 29.778 29.778 30.303 -0.525 RESID 22 (R): H 9.189 9.189 8.475 0.714 RESID 23 (C): N 116.441 116.441 119.992 -3.551 RESID 23 (C): HA 4.497 4.497 4.456 0.041 RESID 23 (C): CA 56.829 56.829 59.609 -2.780 RESID 23 (C): CB 44.527 44.527 27.336 17.191 RESID 23 (C): H 8.338 8.338 7.808 0.530 N HA C CA CB H RESID 5 (C): 0.639 0.468 ----- -7.115 13.162 -0.115 RESID 6 (C): -4.515 0.281 ----- -5.580 17.345 -0.350 RESID 7 (K): 0.570 0.163 ----- -1.840 0.319 -0.553 RESID 8 (N): 2.108 -0.034 ----- -1.068 -1.187 0.482 RESID 9 (G): -0.948 ----- ----- -1.046 ----- 0.873 RESID 10 (K): -2.736 0.073 ----- -0.231 -2.475 0.275 RESID 11 (R): 3.097 -0.108 ----- 0.381 -0.339 0.507 RESID 12 (G): -0.278 ----- ----- -0.449 ----- 0.643 RESID 13 (C): -2.565 0.503 ----- -4.463 18.205 0.092 RESID 14 (G): -2.625 ----- ----- -0.550 ----- 0.960 RESID 15 (R): -0.852 -0.196 ----- 0.153 -0.227 -0.123 RESID 16 (W): -2.656 0.040 ----- 1.204 -0.240 0.636 RESID 17 (C): -0.643 0.215 ----- -1.509 12.624 0.229 RESID 18 (R): 2.048 -0.025 ----- 0.400 -0.127 0.181 RESID 19 (D): 1.630 -0.113 ----- -0.639 -1.012 -0.202 RESID 20 (H): -2.642 0.034 ----- -0.462 -1.738 -0.942 RESID 21 (S): 0.571 0.413 ----- -0.487 1.797 0.441 RESID 22 (R): 5.218 0.022 ----- 0.633 -0.525 0.714 RESID 23 (C): -3.551 0.041 ----- -2.780 17.191 0.530 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 20 Average Difference: 0.486 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 23 Average Difference: -0.119 +/- 0.238 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: 2.489 ppm Count: 20 Average Difference: 1.360 +/- 2.140 ppm DATA CS_STAT_INFO CB RMS: 8.664 ppm Count: 17 Average Difference: -4.312 +/- 7.746 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 20 Average Difference: -0.214 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 122.033 -1.826 RESID 4 (R): HA 4.306 4.306 4.095 0.211 RESID 4 (R): CA 57.199 57.199 58.601 -1.402 RESID 4 (R): CB 30.238 30.238 29.575 0.663 RESID 4 (R): H 8.773 8.773 8.957 -0.184 RESID 5 (C): N 118.725 118.725 118.440 0.285 RESID 5 (C): HA 4.769 4.769 4.388 0.381 RESID 5 (C): CA 56.095 56.095 62.570 -6.475 RESID 5 (C): CB 39.361 39.361 26.108 13.253 RESID 5 (C): H 8.433 8.433 8.926 -0.493 RESID 6 (C): N 115.197 115.197 119.794 -4.597 RESID 6 (C): HA 4.564 4.564 4.249 0.315 RESID 6 (C): CA 56.254 56.254 61.920 -5.666 RESID 6 (C): CB 43.014 43.014 26.169 16.845 RESID 6 (C): H 8.334 8.334 8.630 -0.296 RESID 7 (K): N 120.670 120.670 120.977 -0.307 RESID 7 (K): HA 4.325 4.325 3.999 0.326 RESID 7 (K): CA 56.907 56.907 59.219 -2.312 RESID 7 (K): CB 32.909 32.909 32.139 0.770 RESID 7 (K): H 7.978 7.978 8.769 -0.791 RESID 8 (N): N 117.984 117.984 115.338 2.646 RESID 8 (N): HA 4.803 4.803 4.763 0.040 RESID 8 (N): CA 53.212 53.212 54.285 -1.073 RESID 8 (N): CB 38.828 38.828 40.114 -1.286 RESID 8 (N): H 8.646 8.646 8.038 0.608 RESID 9 (G): N 108.754 108.754 108.947 -0.193 RESID 9 (G): CA 45.747 45.747 46.989 -1.242 RESID 9 (G): H 8.335 8.335 7.809 0.526 RESID 10 (K): N 121.997 121.997 125.521 -3.524 RESID 10 (K): HA 4.281 4.281 4.109 0.172 RESID 10 (K): CA 57.687 57.687 57.947 -0.260 RESID 10 (K): CB 29.933 29.933 31.999 -2.066 RESID 10 (K): H 8.623 8.623 8.455 0.168 RESID 11 (R): N 119.929 119.929 117.690 2.239 RESID 11 (R): HA 4.263 4.263 4.280 -0.017 RESID 11 (R): CA 57.382 57.382 57.599 -0.217 RESID 11 (R): CB 30.037 30.037 30.284 -0.247 RESID 11 (R): H 8.339 8.339 7.885 0.454 RESID 12 (G): N 107.982 107.982 106.564 1.418 RESID 12 (G): CA 45.302 45.302 45.262 0.040 RESID 12 (G): H 8.099 8.099 7.515 0.584 RESID 13 (C): N 118.834 118.834 121.353 -2.519 RESID 13 (C): HA 4.723 4.723 4.231 0.492 RESID 13 (C): CA 56.283 56.283 60.490 -4.207 RESID 13 (C): CB 43.127 43.127 24.847 18.280 RESID 13 (C): H 8.172 8.172 7.691 0.481 RESID 14 (G): N 111.154 111.154 112.795 -1.641 RESID 14 (G): CA 44.409 44.409 45.136 -0.727 RESID 14 (G): H 8.499 8.499 7.572 0.927 RESID 15 (R): N 119.836 119.836 120.649 -0.813 RESID 15 (R): HA 3.813 3.813 4.029 -0.216 RESID 15 (R): CA 60.119 60.119 59.069 1.050 RESID 15 (R): CB 30.358 30.358 30.436 -0.078 RESID 15 (R): H 8.601 8.601 8.796 -0.195 RESID 16 (W): N 118.904 118.904 121.881 -2.977 RESID 16 (W): HA 4.410 4.410 4.434 -0.024 RESID 16 (W): CA 62.943 62.943 61.745 1.198 RESID 16 (W): CB 28.730 28.730 29.204 -0.474 RESID 16 (W): H 8.787 8.787 8.051 0.736 RESID 17 (C): N 118.726 118.726 120.087 -1.361 RESID 17 (C): HA 4.433 4.433 3.762 0.671 RESID 17 (C): CA 59.092 59.092 62.284 -3.192 RESID 17 (C): CB 38.551 38.551 25.978 12.573 RESID 17 (C): H 9.016 9.016 8.813 0.203 RESID 18 (R): N 121.997 121.997 119.607 2.390 RESID 18 (R): HA 3.947 3.947 3.942 0.005 RESID 18 (R): CA 59.992 59.992 59.956 0.036 RESID 18 (R): CB 29.956 29.956 29.982 -0.026 RESID 18 (R): H 8.824 8.824 8.601 0.223 RESID 19 (D): N 116.281 116.281 115.118 1.163 RESID 19 (D): HA 4.441 4.441 4.515 -0.074 RESID 19 (D): CA 55.307 55.307 55.932 -0.625 RESID 19 (D): CB 40.997 40.997 41.694 -0.697 RESID 19 (D): H 7.677 7.677 7.582 0.095 RESID 20 (H): N 113.786 113.786 115.779 -1.993 RESID 20 (H): HA 4.491 4.491 4.595 -0.104 RESID 20 (H): CA 56.841 56.841 56.678 0.163 RESID 20 (H): CB 29.262 29.262 31.267 -2.005 RESID 20 (H): H 7.523 7.523 8.323 -0.800 RESID 21 (S): N 115.298 115.298 113.810 1.488 RESID 21 (S): HA 4.868 4.868 4.577 0.291 RESID 21 (S): CA 57.831 57.831 56.556 1.275 RESID 21 (S): CB 66.406 66.406 65.096 1.310 RESID 21 (S): H 8.084 8.084 8.294 -0.210 RESID 22 (R): N 125.670 125.670 122.178 3.492 RESID 22 (R): HA 4.412 4.412 4.303 0.109 RESID 22 (R): CA 57.038 57.038 56.382 0.656 RESID 22 (R): CB 29.778 29.778 30.192 -0.414 RESID 22 (R): H 9.189 9.189 8.561 0.628 RESID 23 (C): N 116.441 116.441 119.264 -2.823 RESID 23 (C): HA 4.497 4.497 4.404 0.093 RESID 23 (C): CA 56.829 56.829 59.126 -2.297 RESID 23 (C): CB 44.527 44.527 27.539 16.988 RESID 23 (C): H 8.338 8.338 8.022 0.316 N HA C CA CB H RESID 5 (C): 0.285 0.381 ----- -6.475 13.253 -0.493 RESID 6 (C): -4.597 0.315 ----- -5.666 16.845 -0.296 RESID 7 (K): -0.307 0.326 ----- -2.312 0.770 -0.791 RESID 8 (N): 2.646 0.040 ----- -1.073 -1.286 0.608 RESID 9 (G): -0.193 ----- ----- -1.242 ----- 0.526 RESID 10 (K): -3.524 0.172 ----- -0.260 -2.066 0.168 RESID 11 (R): 2.239 -0.017 ----- -0.217 -0.247 0.454 RESID 12 (G): 1.418 ----- ----- 0.040 ----- 0.584 RESID 13 (C): -2.519 0.492 ----- -4.207 18.280 0.481 RESID 14 (G): -1.641 ----- ----- -0.727 ----- 0.927 RESID 15 (R): -0.813 -0.216 ----- 1.050 -0.078 -0.195 RESID 16 (W): -2.977 -0.024 ----- 1.198 -0.474 0.736 RESID 17 (C): -1.361 0.671 ----- -3.192 12.573 0.203 RESID 18 (R): 2.390 0.005 ----- 0.036 -0.026 0.223 RESID 19 (D): 1.163 -0.074 ----- -0.625 -0.697 0.095 RESID 20 (H): -1.993 -0.104 ----- 0.163 -2.005 -0.800 RESID 21 (S): 1.488 0.291 ----- 1.275 1.310 -0.210 RESID 22 (R): 3.492 0.109 ----- 0.656 -0.414 0.628 RESID 23 (C): -2.823 0.093 ----- -2.297 16.988 0.316 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 20 Average Difference: 0.473 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 23 Average Difference: -0.133 +/- 0.269 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: 2.478 ppm Count: 20 Average Difference: 1.264 +/- 2.187 ppm DATA CS_STAT_INFO CB RMS: 8.588 ppm Count: 17 Average Difference: -4.317 +/- 7.653 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 20 Average Difference: -0.149 +/- 0.498 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.700 -1.493 RESID 4 (R): HA 4.306 4.306 4.072 0.234 RESID 4 (R): CA 57.199 57.199 58.108 -0.908 RESID 4 (R): CB 30.238 30.238 29.565 0.673 RESID 4 (R): H 8.773 8.773 8.866 -0.093 RESID 5 (C): N 118.725 118.725 118.378 0.347 RESID 5 (C): HA 4.769 4.769 4.217 0.552 RESID 5 (C): CA 56.095 56.095 63.113 -7.018 RESID 5 (C): CB 39.361 39.361 25.894 13.467 RESID 5 (C): H 8.433 8.433 8.246 0.187 RESID 6 (C): N 115.197 115.197 120.560 -5.363 RESID 6 (C): HA 4.564 4.564 4.205 0.359 RESID 6 (C): CA 56.254 56.254 62.149 -5.895 RESID 6 (C): CB 43.014 43.014 25.816 17.198 RESID 6 (C): H 8.334 8.334 8.730 -0.396 RESID 7 (K): N 120.670 120.670 120.223 0.447 RESID 7 (K): HA 4.325 4.325 4.023 0.302 RESID 7 (K): CA 56.907 56.907 59.130 -2.223 RESID 7 (K): CB 32.909 32.909 32.480 0.429 RESID 7 (K): H 7.978 7.978 8.637 -0.659 RESID 8 (N): N 117.984 117.984 115.535 2.449 RESID 8 (N): HA 4.803 4.803 4.924 -0.121 RESID 8 (N): CA 53.212 53.212 53.208 0.004 RESID 8 (N): CB 38.828 38.828 40.307 -1.479 RESID 8 (N): H 8.646 8.646 8.042 0.604 RESID 9 (G): N 108.754 108.754 110.413 -1.659 RESID 9 (G): CA 45.747 45.747 47.032 -1.285 RESID 9 (G): H 8.335 8.335 8.046 0.289 RESID 10 (K): N 121.997 121.997 123.541 -1.544 RESID 10 (K): HA 4.281 4.281 4.140 0.141 RESID 10 (K): CA 57.687 57.687 57.414 0.273 RESID 10 (K): CB 29.933 29.933 31.971 -2.038 RESID 10 (K): H 8.623 8.623 8.391 0.232 RESID 11 (R): N 119.929 119.929 116.451 3.478 RESID 11 (R): HA 4.263 4.263 4.287 -0.024 RESID 11 (R): CA 57.382 57.382 57.611 -0.229 RESID 11 (R): CB 30.037 30.037 30.307 -0.270 RESID 11 (R): H 8.339 8.339 8.305 0.034 RESID 12 (G): N 107.982 107.982 106.581 1.401 RESID 12 (G): CA 45.302 45.302 45.164 0.138 RESID 12 (G): H 8.099 8.099 7.326 0.773 RESID 13 (C): N 118.834 118.834 119.710 -0.876 RESID 13 (C): HA 4.723 4.723 4.226 0.497 RESID 13 (C): CA 56.283 56.283 61.047 -4.764 RESID 13 (C): CB 43.127 43.127 25.605 17.522 RESID 13 (C): H 8.172 8.172 7.518 0.654 RESID 14 (G): N 111.154 111.154 112.478 -1.324 RESID 14 (G): CA 44.409 44.409 44.834 -0.425 RESID 14 (G): H 8.499 8.499 7.739 0.760 RESID 15 (R): N 119.836 119.836 120.829 -0.993 RESID 15 (R): HA 3.813 3.813 4.091 -0.278 RESID 15 (R): CA 60.119 60.119 59.313 0.806 RESID 15 (R): CB 30.358 30.358 30.410 -0.052 RESID 15 (R): H 8.601 8.601 8.807 -0.206 RESID 16 (W): N 118.904 118.904 121.175 -2.271 RESID 16 (W): HA 4.410 4.410 4.569 -0.159 RESID 16 (W): CA 62.943 62.943 61.398 1.545 RESID 16 (W): CB 28.730 28.730 29.183 -0.454 RESID 16 (W): H 8.787 8.787 8.219 0.568 RESID 17 (C): N 118.726 118.726 119.976 -1.250 RESID 17 (C): HA 4.433 4.433 4.194 0.239 RESID 17 (C): CA 59.092 59.092 60.704 -1.612 RESID 17 (C): CB 38.551 38.551 25.859 12.692 RESID 17 (C): H 9.016 9.016 8.810 0.206 RESID 18 (R): N 121.997 121.997 119.743 2.254 RESID 18 (R): HA 3.947 3.947 3.988 -0.041 RESID 18 (R): CA 59.992 59.992 59.488 0.504 RESID 18 (R): CB 29.956 29.956 29.957 -0.001 RESID 18 (R): H 8.824 8.824 8.643 0.181 RESID 19 (D): N 116.281 116.281 115.544 0.737 RESID 19 (D): HA 4.441 4.441 4.536 -0.095 RESID 19 (D): CA 55.307 55.307 55.800 -0.493 RESID 19 (D): CB 40.997 40.997 42.102 -1.105 RESID 19 (D): H 7.677 7.677 7.999 -0.322 RESID 20 (H): N 113.786 113.786 116.376 -2.590 RESID 20 (H): HA 4.491 4.491 4.362 0.129 RESID 20 (H): CA 56.841 56.841 57.143 -0.302 RESID 20 (H): CB 29.262 29.262 31.051 -1.789 RESID 20 (H): H 7.523 7.523 8.492 -0.969 RESID 21 (S): N 115.298 115.298 113.986 1.312 RESID 21 (S): HA 4.868 4.868 4.481 0.387 RESID 21 (S): CA 57.831 57.831 58.405 -0.574 RESID 21 (S): CB 66.406 66.406 64.590 1.816 RESID 21 (S): H 8.084 8.084 7.584 0.500 RESID 22 (R): N 125.670 125.670 119.418 6.252 RESID 22 (R): HA 4.412 4.412 4.494 -0.082 RESID 22 (R): CA 57.038 57.038 55.952 1.086 RESID 22 (R): CB 29.778 29.778 29.927 -0.149 RESID 22 (R): H 9.189 9.189 8.425 0.764 RESID 23 (C): N 116.441 116.441 119.705 -3.264 RESID 23 (C): HA 4.497 4.497 4.488 0.009 RESID 23 (C): CA 56.829 56.829 59.407 -2.578 RESID 23 (C): CB 44.527 44.527 27.470 17.057 RESID 23 (C): H 8.338 8.338 7.861 0.477 N HA C CA CB H RESID 5 (C): 0.347 0.552 ----- -7.018 13.467 0.187 RESID 6 (C): -5.363 0.359 ----- -5.895 17.198 -0.396 RESID 7 (K): 0.447 0.302 ----- -2.223 0.429 -0.659 RESID 8 (N): 2.449 -0.121 ----- 0.004 -1.479 0.604 RESID 9 (G): -1.659 ----- ----- -1.285 ----- 0.289 RESID 10 (K): -1.544 0.141 ----- 0.273 -2.038 0.232 RESID 11 (R): 3.478 -0.024 ----- -0.229 -0.270 0.034 RESID 12 (G): 1.401 ----- ----- 0.138 ----- 0.773 RESID 13 (C): -0.876 0.497 ----- -4.764 17.522 0.654 RESID 14 (G): -1.324 ----- ----- -0.425 ----- 0.760 RESID 15 (R): -0.993 -0.278 ----- 0.806 -0.052 -0.206 RESID 16 (W): -2.271 -0.159 ----- 1.545 -0.454 0.568 RESID 17 (C): -1.250 0.239 ----- -1.612 12.692 0.206 RESID 18 (R): 2.254 -0.041 ----- 0.504 -0.001 0.181 RESID 19 (D): 0.737 -0.095 ----- -0.493 -1.105 -0.322 RESID 20 (H): -2.590 0.129 ----- -0.302 -1.789 -0.969 RESID 21 (S): 1.312 0.387 ----- -0.574 1.816 0.500 RESID 22 (R): 6.252 -0.082 ----- 1.086 -0.149 0.764 RESID 23 (C): -3.264 0.009 ----- -2.578 17.057 0.477 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 20 Average Difference: 0.197 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 23 Average Difference: -0.117 +/- 0.273 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: 2.538 ppm Count: 20 Average Difference: 1.198 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 8.579 ppm Count: 17 Average Difference: -4.325 +/- 7.637 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 20 Average Difference: -0.179 +/- 0.494 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.780 -1.573 RESID 4 (R): HA 4.306 4.306 4.026 0.280 RESID 4 (R): CA 57.199 57.199 58.801 -1.602 RESID 4 (R): CB 30.238 30.238 29.812 0.426 RESID 4 (R): H 8.773 8.773 8.748 0.025 RESID 5 (C): N 118.725 118.725 120.011 -1.286 RESID 5 (C): HA 4.769 4.769 4.313 0.456 RESID 5 (C): CA 56.095 56.095 63.532 -7.437 RESID 5 (C): CB 39.361 39.361 25.681 13.680 RESID 5 (C): H 8.433 8.433 8.081 0.352 RESID 6 (C): N 115.197 115.197 118.132 -2.935 RESID 6 (C): HA 4.564 4.564 4.198 0.366 RESID 6 (C): CA 56.254 56.254 61.156 -4.902 RESID 6 (C): CB 43.014 43.014 25.732 17.282 RESID 6 (C): H 8.334 8.334 8.717 -0.383 RESID 7 (K): N 120.670 120.670 119.372 1.298 RESID 7 (K): HA 4.325 4.325 4.279 0.046 RESID 7 (K): CA 56.907 56.907 58.612 -1.705 RESID 7 (K): CB 32.909 32.909 32.869 0.040 RESID 7 (K): H 7.978 7.978 8.491 -0.513 RESID 8 (N): N 117.984 117.984 115.703 2.281 RESID 8 (N): HA 4.803 4.803 4.799 0.004 RESID 8 (N): CA 53.212 53.212 53.932 -0.720 RESID 8 (N): CB 38.828 38.828 40.571 -1.743 RESID 8 (N): H 8.646 8.646 8.287 0.359 RESID 9 (G): N 108.754 108.754 110.401 -1.647 RESID 9 (G): CA 45.747 45.747 47.025 -1.278 RESID 9 (G): H 8.335 8.335 8.670 -0.335 RESID 10 (K): N 121.997 121.997 124.438 -2.441 RESID 10 (K): HA 4.281 4.281 4.103 0.178 RESID 10 (K): CA 57.687 57.687 58.075 -0.388 RESID 10 (K): CB 29.933 29.933 32.112 -2.179 RESID 10 (K): H 8.623 8.623 8.295 0.328 RESID 11 (R): N 119.929 119.929 115.500 4.429 RESID 11 (R): HA 4.263 4.263 4.357 -0.094 RESID 11 (R): CA 57.382 57.382 57.035 0.346 RESID 11 (R): CB 30.037 30.037 30.619 -0.582 RESID 11 (R): H 8.339 8.339 8.104 0.235 RESID 12 (G): N 107.982 107.982 106.119 1.863 RESID 12 (G): CA 45.302 45.302 44.843 0.459 RESID 12 (G): H 8.099 8.099 7.389 0.710 RESID 13 (C): N 118.834 118.834 122.413 -3.579 RESID 13 (C): HA 4.723 4.723 4.451 0.272 RESID 13 (C): CA 56.283 56.283 59.913 -3.630 RESID 13 (C): CB 43.127 43.127 25.471 17.656 RESID 13 (C): H 8.172 8.172 7.978 0.194 RESID 14 (G): N 111.154 111.154 115.000 -3.846 RESID 14 (G): CA 44.409 44.409 45.056 -0.647 RESID 14 (G): H 8.499 8.499 8.044 0.455 RESID 15 (R): N 119.836 119.836 120.108 -0.272 RESID 15 (R): HA 3.813 3.813 4.076 -0.263 RESID 15 (R): CA 60.119 60.119 59.336 0.783 RESID 15 (R): CB 30.358 30.358 30.322 0.036 RESID 15 (R): H 8.601 8.601 8.739 -0.138 RESID 16 (W): N 118.904 118.904 122.255 -3.351 RESID 16 (W): HA 4.410 4.410 4.421 -0.011 RESID 16 (W): CA 62.943 62.943 61.627 1.316 RESID 16 (W): CB 28.730 28.730 29.171 -0.441 RESID 16 (W): H 8.787 8.787 8.182 0.605 RESID 17 (C): N 118.726 118.726 118.742 -0.016 RESID 17 (C): HA 4.433 4.433 4.288 0.145 RESID 17 (C): CA 59.092 59.092 60.553 -1.462 RESID 17 (C): CB 38.551 38.551 26.182 12.369 RESID 17 (C): H 9.016 9.016 8.621 0.395 RESID 18 (R): N 121.997 121.997 119.956 2.041 RESID 18 (R): HA 3.947 3.947 4.014 -0.067 RESID 18 (R): CA 59.992 59.992 59.127 0.865 RESID 18 (R): CB 29.956 29.956 30.402 -0.446 RESID 18 (R): H 8.824 8.824 8.526 0.298 RESID 19 (D): N 116.281 116.281 116.480 -0.199 RESID 19 (D): HA 4.441 4.441 4.542 -0.101 RESID 19 (D): CA 55.307 55.307 56.291 -0.984 RESID 19 (D): CB 40.997 40.997 41.610 -0.613 RESID 19 (D): H 7.677 7.677 7.982 -0.305 RESID 20 (H): N 113.786 113.786 117.802 -4.016 RESID 20 (H): HA 4.491 4.491 4.299 0.192 RESID 20 (H): CA 56.841 56.841 57.651 -0.810 RESID 20 (H): CB 29.262 29.262 30.280 -1.018 RESID 20 (H): H 7.523 7.523 8.437 -0.914 RESID 21 (S): N 115.298 115.298 114.914 0.384 RESID 21 (S): HA 4.868 4.868 4.403 0.465 RESID 21 (S): CA 57.831 57.831 59.318 -1.487 RESID 21 (S): CB 66.406 66.406 64.356 2.050 RESID 21 (S): H 8.084 8.084 7.300 0.784 RESID 22 (R): N 125.670 125.670 120.262 5.408 RESID 22 (R): HA 4.412 4.412 4.382 0.030 RESID 22 (R): CA 57.038 57.038 56.731 0.307 RESID 22 (R): CB 29.778 29.778 30.557 -0.779 RESID 22 (R): H 9.189 9.189 8.563 0.626 RESID 23 (C): N 116.441 116.441 118.388 -1.947 RESID 23 (C): HA 4.497 4.497 4.736 -0.239 RESID 23 (C): CA 56.829 56.829 57.291 -0.462 RESID 23 (C): CB 44.527 44.527 27.444 17.083 RESID 23 (C): H 8.338 8.338 8.050 0.288 N HA C CA CB H RESID 5 (C): -1.286 0.456 ----- -7.437 13.680 0.352 RESID 6 (C): -2.935 0.366 ----- -4.902 17.282 -0.383 RESID 7 (K): 1.298 0.046 ----- -1.705 0.040 -0.513 RESID 8 (N): 2.281 0.004 ----- -0.720 -1.743 0.359 RESID 9 (G): -1.647 ----- ----- -1.278 ----- -0.335 RESID 10 (K): -2.441 0.178 ----- -0.388 -2.179 0.328 RESID 11 (R): 4.429 -0.094 ----- 0.346 -0.582 0.235 RESID 12 (G): 1.863 ----- ----- 0.459 ----- 0.710 RESID 13 (C): -3.579 0.272 ----- -3.630 17.656 0.194 RESID 14 (G): -3.846 ----- ----- -0.647 ----- 0.455 RESID 15 (R): -0.272 -0.263 ----- 0.783 0.036 -0.138 RESID 16 (W): -3.351 -0.011 ----- 1.316 -0.441 0.605 RESID 17 (C): -0.016 0.145 ----- -1.462 12.369 0.395 RESID 18 (R): 2.041 -0.067 ----- 0.865 -0.446 0.298 RESID 19 (D): -0.199 -0.101 ----- -0.984 -0.613 -0.305 RESID 20 (H): -4.016 0.192 ----- -0.810 -1.018 -0.914 RESID 21 (S): 0.384 0.465 ----- -1.487 2.050 0.784 RESID 22 (R): 5.408 0.030 ----- 0.307 -0.779 0.626 RESID 23 (C): -1.947 -0.239 ----- -0.462 17.083 0.288 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 20 Average Difference: 0.470 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 23 Average Difference: -0.078 +/- 0.285 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: 2.350 ppm Count: 20 Average Difference: 1.172 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 8.600 ppm Count: 17 Average Difference: -4.284 +/- 7.687 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 20 Average Difference: -0.153 +/- 0.451 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (R): N 120.207 120.207 121.521 -1.314 RESID 4 (R): HA 4.306 4.306 4.447 -0.141 RESID 4 (R): CA 57.199 57.199 57.680 -0.481 RESID 4 (R): CB 30.238 30.238 29.842 0.396 RESID 4 (R): H 8.773 8.773 8.716 0.057 RESID 5 (C): N 118.725 118.725 120.528 -1.803 RESID 5 (C): HA 4.769 4.769 4.229 0.540 RESID 5 (C): CA 56.095 56.095 63.279 -7.184 RESID 5 (C): CB 39.361 39.361 25.901 13.460 RESID 5 (C): H 8.433 8.433 8.402 0.031 RESID 6 (C): N 115.197 115.197 120.470 -5.273 RESID 6 (C): HA 4.564 4.564 4.084 0.480 RESID 6 (C): CA 56.254 56.254 63.102 -6.848 RESID 6 (C): CB 43.014 43.014 26.014 17.000 RESID 6 (C): H 8.334 8.334 8.840 -0.506 RESID 7 (K): N 120.670 120.670 119.133 1.537 RESID 7 (K): HA 4.325 4.325 4.010 0.315 RESID 7 (K): CA 56.907 56.907 58.933 -2.026 RESID 7 (K): CB 32.909 32.909 32.101 0.808 RESID 7 (K): H 7.978 7.978 8.182 -0.204 RESID 8 (N): N 117.984 117.984 116.226 1.758 RESID 8 (N): HA 4.803 4.803 4.668 0.135 RESID 8 (N): CA 53.212 53.212 54.382 -1.170 RESID 8 (N): CB 38.828 38.828 39.676 -0.848 RESID 8 (N): H 8.646 8.646 8.107 0.539 RESID 9 (G): N 108.754 108.754 109.081 -0.327 RESID 9 (G): CA 45.747 45.747 46.839 -1.092 RESID 9 (G): H 8.335 8.335 7.868 0.467 RESID 10 (K): N 121.997 121.997 124.968 -2.971 RESID 10 (K): HA 4.281 4.281 4.055 0.226 RESID 10 (K): CA 57.687 57.687 58.810 -1.123 RESID 10 (K): CB 29.933 29.933 32.373 -2.440 RESID 10 (K): H 8.623 8.623 8.549 0.074 RESID 11 (R): N 119.929 119.929 117.204 2.725 RESID 11 (R): HA 4.263 4.263 4.174 0.089 RESID 11 (R): CA 57.382 57.382 58.010 -0.628 RESID 11 (R): CB 30.037 30.037 30.225 -0.188 RESID 11 (R): H 8.339 8.339 8.069 0.270 RESID 12 (G): N 107.982 107.982 106.882 1.100 RESID 12 (G): CA 45.302 45.302 45.612 -0.311 RESID 12 (G): H 8.099 8.099 7.708 0.391 RESID 13 (C): N 118.834 118.834 121.030 -2.196 RESID 13 (C): HA 4.723 4.723 4.275 0.448 RESID 13 (C): CA 56.283 56.283 59.605 -3.322 RESID 13 (C): CB 43.127 43.127 24.429 18.698 RESID 13 (C): H 8.172 8.172 8.080 0.092 RESID 14 (G): N 111.154 111.154 112.999 -1.845 RESID 14 (G): CA 44.409 44.409 44.820 -0.411 RESID 14 (G): H 8.499 8.499 7.962 0.537 RESID 15 (R): N 119.836 119.836 120.816 -0.980 RESID 15 (R): HA 3.813 3.813 4.015 -0.202 RESID 15 (R): CA 60.119 60.119 59.623 0.496 RESID 15 (R): CB 30.358 30.358 30.477 -0.119 RESID 15 (R): H 8.601 8.601 8.830 -0.229 RESID 16 (W): N 118.904 118.904 121.754 -2.850 RESID 16 (W): HA 4.410 4.410 4.414 -0.004 RESID 16 (W): CA 62.943 62.943 61.999 0.944 RESID 16 (W): CB 28.730 28.730 28.796 -0.066 RESID 16 (W): H 8.787 8.787 8.202 0.585 RESID 17 (C): N 118.726 118.726 119.476 -0.750 RESID 17 (C): HA 4.433 4.433 4.206 0.227 RESID 17 (C): CA 59.092 59.092 60.726 -1.634 RESID 17 (C): CB 38.551 38.551 25.927 12.624 RESID 17 (C): H 9.016 9.016 8.691 0.325 RESID 18 (R): N 121.997 121.997 119.751 2.246 RESID 18 (R): HA 3.947 3.947 3.942 0.005 RESID 18 (R): CA 59.992 59.992 59.632 0.360 RESID 18 (R): CB 29.956 29.956 29.968 -0.012 RESID 18 (R): H 8.824 8.824 8.684 0.140 RESID 19 (D): N 116.281 116.281 116.472 -0.191 RESID 19 (D): HA 4.441 4.441 4.591 -0.150 RESID 19 (D): CA 55.307 55.307 56.236 -0.929 RESID 19 (D): CB 40.997 40.997 41.991 -0.994 RESID 19 (D): H 7.677 7.677 7.853 -0.176 RESID 20 (H): N 113.786 113.786 116.404 -2.618 RESID 20 (H): HA 4.491 4.491 4.405 0.086 RESID 20 (H): CA 56.841 56.841 57.742 -0.902 RESID 20 (H): CB 29.262 29.262 30.779 -1.516 RESID 20 (H): H 7.523 7.523 8.329 -0.805 RESID 21 (S): N 115.298 115.298 114.414 0.884 RESID 21 (S): HA 4.868 4.868 4.548 0.320 RESID 21 (S): CA 57.831 57.831 57.972 -0.141 RESID 21 (S): CB 66.406 66.406 64.595 1.811 RESID 21 (S): H 8.084 8.084 7.899 0.185 RESID 22 (R): N 125.670 125.670 120.932 4.738 RESID 22 (R): HA 4.412 4.412 4.441 -0.029 RESID 22 (R): CA 57.038 57.038 56.522 0.516 RESID 22 (R): CB 29.778 29.778 30.668 -0.890 RESID 22 (R): H 9.189 9.189 8.467 0.722 RESID 23 (C): N 116.441 116.441 118.426 -1.985 RESID 23 (C): HA 4.497 4.497 4.636 -0.139 RESID 23 (C): CA 56.829 56.829 57.149 -0.320 RESID 23 (C): CB 44.527 44.527 26.827 17.700 RESID 23 (C): H 8.338 8.338 8.155 0.183 N HA C CA CB H RESID 5 (C): -1.803 0.540 ----- -7.184 13.460 0.031 RESID 6 (C): -5.273 0.480 ----- -6.848 17.000 -0.506 RESID 7 (K): 1.537 0.315 ----- -2.026 0.808 -0.204 RESID 8 (N): 1.758 0.135 ----- -1.170 -0.848 0.539 RESID 9 (G): -0.327 ----- ----- -1.092 ----- 0.467 RESID 10 (K): -2.971 0.226 ----- -1.123 -2.440 0.074 RESID 11 (R): 2.725 0.089 ----- -0.628 -0.188 0.270 RESID 12 (G): 1.100 ----- ----- -0.311 ----- 0.391 RESID 13 (C): -2.196 0.448 ----- -3.322 18.698 0.092 RESID 14 (G): -1.845 ----- ----- -0.411 ----- 0.537 RESID 15 (R): -0.980 -0.202 ----- 0.496 -0.119 -0.229 RESID 16 (W): -2.850 -0.004 ----- 0.944 -0.066 0.585 RESID 17 (C): -0.750 0.227 ----- -1.634 12.624 0.325 RESID 18 (R): 2.246 0.005 ----- 0.360 -0.012 0.140 RESID 19 (D): -0.191 -0.150 ----- -0.929 -0.994 -0.176 RESID 20 (H): -2.618 0.086 ----- -0.902 -1.516 -0.805 RESID 21 (S): 0.884 0.320 ----- -0.141 1.811 0.185 RESID 22 (R): 4.738 -0.029 ----- 0.516 -0.890 0.722 RESID 23 (C): -1.985 -0.139 ----- -0.320 17.700 0.183 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 20 Average Difference: 0.506 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 23 Average Difference: -0.110 +/- 0.276 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: 2.494 ppm Count: 20 Average Difference: 1.310 +/- 2.177 ppm DATA CS_STAT_INFO CB RMS: 8.769 ppm Count: 17 Average Difference: -4.437 +/- 7.797 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 20 Average Difference: -0.134 +/- 0.382 ppm