For BMRB entry 17729: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 110.070 10.775 RESID -3 (H): HA 4.532 4.532 4.374 0.158 RESID -3 (H): CA 55.523 55.523 56.671 -1.148 RESID -3 (H): CB 29.612 29.612 27.093 2.519 RESID -3 (H): H 8.599 8.599 8.473 0.126 RESID -2 (S): N 117.754 117.754 114.174 3.580 RESID -2 (S): HA 4.295 4.295 4.428 -0.133 RESID -2 (S): CA 58.301 58.301 58.993 -0.692 RESID -2 (S): CB 63.759 63.759 64.931 -1.172 RESID -2 (S): H 8.407 8.407 7.448 0.959 RESID -1 (M): N 122.201 122.201 118.962 3.239 RESID -1 (M): HA 4.371 4.371 4.226 0.145 RESID -1 (M): CA 55.513 55.513 56.133 -0.620 RESID -1 (M): CB 32.610 32.610 32.465 0.145 RESID -1 (M): H 8.467 8.467 7.969 0.498 RESID 0 (G): N 109.518 109.518 109.393 0.125 RESID 0 (G): CA 45.367 45.367 44.861 0.506 RESID 0 (G): H 8.303 8.303 8.385 -0.082 RESID 1 (N): N 118.803 118.803 122.356 -3.553 RESID 1 (N): HA 4.606 4.606 4.942 -0.336 RESID 1 (N): CA 53.256 53.256 52.897 0.359 RESID 1 (N): CB 38.894 38.894 40.428 -1.534 RESID 1 (N): H 8.275 8.275 7.882 0.393 RESID 2 (S): N 115.840 115.840 116.821 -0.981 RESID 2 (S): HA 4.310 4.310 4.548 -0.238 RESID 2 (S): CA 58.559 58.559 58.786 -0.227 RESID 2 (S): CB 63.659 63.659 64.926 -1.267 RESID 2 (S): H 8.224 8.224 8.508 -0.284 RESID 3 (S): N 117.557 117.557 118.619 -1.062 RESID 3 (S): HA 4.304 4.304 4.558 -0.254 RESID 3 (S): CA 58.541 58.541 58.319 0.222 RESID 3 (S): CB 63.661 63.661 62.769 0.892 RESID 3 (S): H 8.228 8.228 8.305 -0.077 RESID 4 (K): N 122.301 122.301 121.124 1.177 RESID 4 (K): HA 4.181 4.181 4.430 -0.249 RESID 4 (K): CA 56.483 56.483 55.910 0.573 RESID 4 (K): CB 32.782 32.782 35.180 -2.398 RESID 4 (K): H 8.192 8.192 7.803 0.389 RESID 5 (G): N 109.122 109.122 110.469 -1.347 RESID 5 (G): CA 45.543 45.543 45.542 0.001 RESID 5 (G): H 8.275 8.275 8.560 -0.285 RESID 6 (V): N 117.135 117.135 125.782 -8.647 RESID 6 (V): HA 4.415 4.415 4.106 0.309 RESID 6 (V): CA 60.773 60.773 61.052 -0.279 RESID 6 (V): CB 33.830 33.830 32.704 1.126 RESID 6 (V): H 7.522 7.522 7.949 -0.427 RESID 7 (Y): N 120.317 120.317 122.908 -2.591 RESID 7 (Y): HA 4.381 4.381 5.352 -0.971 RESID 7 (Y): CA 56.492 56.492 55.364 1.127 RESID 7 (Y): CB 39.131 39.131 40.349 -1.218 RESID 7 (Y): H 7.929 7.929 8.039 -0.110 RESID 8 (Y): N 117.105 117.105 118.646 -1.541 RESID 8 (Y): HA 5.326 5.326 5.258 0.068 RESID 8 (Y): CA 56.891 56.891 57.787 -0.896 RESID 8 (Y): CB 41.298 41.298 41.343 -0.045 RESID 8 (Y): H 8.646 8.646 9.167 -0.521 RESID 9 (R): N 122.698 122.698 125.180 -2.482 RESID 9 (R): HA 5.549 5.549 5.515 0.034 RESID 9 (R): CA 54.797 54.797 54.315 0.482 RESID 9 (R): CB 35.578 35.578 33.681 1.897 RESID 9 (R): H 9.373 9.373 9.284 0.089 RESID 10 (N): N 122.244 122.244 124.798 -2.554 RESID 10 (N): HA 4.952 4.952 4.708 0.244 RESID 10 (N): CA 49.964 49.964 50.614 -0.650 RESID 10 (N): CB 38.555 38.555 40.826 -2.271 RESID 10 (N): H 7.651 7.651 7.728 -0.077 RESID 11 (E): N 118.795 118.795 118.811 -0.016 RESID 11 (E): HA 3.922 3.922 3.974 -0.052 RESID 11 (E): CA 58.786 58.786 58.994 -0.208 RESID 11 (E): CB 28.995 28.995 28.525 0.470 RESID 11 (E): H 8.889 8.889 8.449 0.440 RESID 12 (E): N 116.576 116.576 118.477 -1.901 RESID 12 (E): HA 4.122 4.122 4.060 0.062 RESID 12 (E): CA 56.230 56.230 56.296 -0.066 RESID 12 (E): CB 29.389 29.389 29.729 -0.340 RESID 12 (E): H 7.280 7.280 8.178 -0.898 RESID 13 (G): N 106.901 106.901 107.258 -0.357 RESID 13 (G): CA 45.135 45.135 45.124 0.011 RESID 13 (G): H 7.732 7.732 7.828 -0.096 RESID 14 (Q): N 121.137 121.137 119.474 1.663 RESID 14 (Q): HA 4.126 4.126 4.289 -0.163 RESID 14 (Q): CA 56.109 56.109 55.919 0.190 RESID 14 (Q): CB 28.095 28.095 28.720 -0.625 RESID 14 (Q): H 7.737 7.737 7.866 -0.129 RESID 15 (T): N 109.710 109.710 111.206 -1.496 RESID 15 (T): HA 5.829 5.829 6.083 -0.254 RESID 15 (T): CA 60.280 60.280 60.175 0.105 RESID 15 (T): CB 73.126 73.126 71.487 1.639 RESID 15 (T): H 8.351 8.351 8.407 -0.056 RESID 16 (W): N 122.132 122.132 126.468 -4.336 RESID 16 (W): HA 5.275 5.275 5.086 0.189 RESID 16 (W): CA 56.638 56.638 55.657 0.980 RESID 16 (W): CB 32.266 32.266 32.196 0.070 RESID 16 (W): H 9.480 9.480 9.291 0.189 RESID 17 (S): N 124.023 124.023 123.363 0.660 RESID 17 (S): HA 4.231 4.231 4.308 -0.077 RESID 17 (S): CA 59.522 59.522 60.949 -1.427 RESID 17 (S): CB 64.161 64.161 63.709 0.452 RESID 17 (S): H 8.802 8.802 8.994 -0.192 RESID 18 (G): CA 44.228 44.228 44.281 -0.053 RESID 19 (V): N 117.282 117.282 119.675 -2.393 RESID 19 (V): HA 3.799 3.799 4.361 -0.562 RESID 19 (V): CA 60.724 60.724 60.873 -0.149 RESID 19 (V): CB 34.256 34.256 33.083 1.173 RESID 19 (V): H 6.540 6.540 7.255 -0.715 RESID 20 (G): N 111.415 111.415 112.337 -0.922 RESID 20 (G): CA 44.618 44.618 45.835 -1.217 RESID 20 (G): H 8.348 8.348 8.640 -0.292 RESID 21 (R): N 118.607 118.607 124.083 -5.476 RESID 21 (R): HA 3.598 3.598 4.709 -1.111 RESID 21 (R): CA 57.420 57.420 54.626 2.794 RESID 21 (R): H 6.840 6.840 8.371 -1.531 RESID 22 (Q): N 119.299 119.299 119.475 -0.176 RESID 22 (Q): HA 2.702 2.702 2.616 0.086 RESID 22 (Q): CA 52.780 52.780 53.049 -0.269 RESID 22 (Q): CB 27.170 27.170 26.926 0.244 RESID 22 (Q): H 6.214 6.214 8.041 -1.827 RESID 23 (P): HA 4.387 4.387 4.196 0.191 RESID 23 (P): CA 60.514 60.514 61.613 -1.099 RESID 23 (P): CB 32.182 32.182 31.923 0.259 RESID 24 (R): N 123.469 123.469 120.473 2.996 RESID 24 (R): HA 3.482 3.482 3.894 -0.412 RESID 24 (R): CA 59.864 59.864 58.892 0.972 RESID 24 (R): CB 29.478 29.478 29.287 0.191 RESID 24 (R): H 9.154 9.154 8.573 0.581 RESID 25 (W): N 113.687 113.687 116.979 -3.292 RESID 25 (W): HA 4.094 4.094 4.603 -0.509 RESID 25 (W): CA 58.573 58.573 57.766 0.807 RESID 25 (W): CB 27.025 27.025 28.398 -1.373 RESID 25 (W): H 7.813 7.813 7.964 -0.151 RESID 26 (L): N 125.176 125.176 123.708 1.468 RESID 26 (L): HA 3.284 3.284 3.913 -0.629 RESID 26 (L): CA 56.386 56.386 57.251 -0.865 RESID 26 (L): CB 40.308 40.308 40.701 -0.393 RESID 26 (L): H 5.622 5.622 7.147 -1.525 RESID 27 (K): N 119.347 119.347 119.333 0.014 RESID 27 (K): HA 3.466 3.466 3.830 -0.364 RESID 27 (K): CA 59.677 59.677 59.893 -0.216 RESID 27 (K): CB 31.577 31.577 32.167 -0.590 RESID 27 (K): H 7.264 7.264 7.373 -0.109 RESID 28 (E): N 116.166 116.166 118.628 -2.462 RESID 28 (E): HA 3.738 3.738 4.061 -0.323 RESID 28 (E): CA 59.145 59.145 58.945 0.200 RESID 28 (E): CB 29.180 29.180 29.253 -0.073 RESID 28 (E): H 8.355 8.355 7.567 0.788 RESID 29 (A): N 122.540 122.540 121.803 0.737 RESID 29 (A): HA 4.187 4.187 4.079 0.108 RESID 29 (A): CA 55.364 55.364 54.925 0.439 RESID 29 (A): CB 18.505 18.505 18.509 -0.004 RESID 29 (A): H 7.220 7.220 8.409 -1.189 RESID 30 (L): N 119.110 119.110 120.319 -1.209 RESID 30 (L): HA 4.217 4.217 4.648 -0.431 RESID 30 (L): CA 57.252 57.252 57.946 -0.694 RESID 30 (L): CB 40.193 40.193 42.540 -2.347 RESID 30 (L): H 8.143 8.143 8.022 0.121 RESID 31 (L): N 121.655 121.655 115.006 6.649 RESID 31 (L): HA 4.042 4.042 4.226 -0.184 RESID 31 (L): CA 57.247 57.247 56.769 0.478 RESID 31 (L): CB 41.660 41.660 41.145 0.515 RESID 31 (L): H 7.754 7.754 7.887 -0.133 RESID 32 (N): N 116.379 116.379 117.487 -1.108 RESID 32 (N): HA 4.746 4.746 4.639 0.107 RESID 32 (N): CA 53.052 53.052 54.276 -1.224 RESID 32 (N): CB 39.237 39.237 39.255 -0.018 RESID 32 (N): H 7.475 7.475 7.920 -0.445 RESID 33 (G): N 106.130 106.130 107.538 -1.408 RESID 33 (G): CA 45.811 45.811 44.865 0.946 RESID 33 (G): H 7.674 7.674 7.762 -0.088 RESID 34 (M): N 118.621 118.621 116.750 1.871 RESID 34 (M): HA 4.527 4.527 5.004 -0.477 RESID 34 (M): CA 55.077 55.077 54.420 0.657 RESID 34 (M): CB 32.646 32.646 36.011 -3.365 RESID 34 (M): H 7.731 7.731 7.408 0.323 RESID 35 (K): N 117.415 117.415 122.523 -5.108 RESID 35 (K): HA 4.673 4.673 4.478 0.195 RESID 35 (K): CA 54.117 54.117 56.360 -2.243 RESID 35 (K): CB 34.837 34.837 33.074 1.763 RESID 35 (K): H 8.594 8.594 8.864 -0.270 RESID 36 (K): N 122.938 122.938 122.055 0.883 RESID 36 (K): HA 3.816 3.816 3.324 0.492 RESID 36 (K): CA 61.319 61.319 58.874 2.445 RESID 36 (K): CB 32.233 32.233 31.494 0.739 RESID 36 (K): H 9.050 9.050 8.858 0.192 RESID 37 (E): N 114.163 114.163 118.524 -4.361 RESID 37 (E): HA 4.049 4.049 3.982 0.067 RESID 37 (E): CA 59.738 59.738 58.660 1.078 RESID 37 (E): CB 28.530 28.530 28.416 0.114 RESID 37 (E): H 9.129 9.129 8.663 0.466 RESID 38 (D): N 119.868 119.868 118.623 1.245 RESID 38 (D): HA 4.202 4.202 4.616 -0.414 RESID 38 (D): CA 56.900 56.900 56.342 0.558 RESID 38 (D): CB 40.180 40.180 41.089 -0.909 RESID 38 (D): H 7.829 7.829 7.865 -0.036 RESID 39 (F): N 116.115 116.115 112.796 3.319 RESID 39 (F): HA 4.745 4.745 4.682 0.063 RESID 39 (F): CA 57.464 57.464 55.263 2.201 RESID 39 (F): CB 40.396 40.396 38.543 1.853 RESID 39 (F): H 7.909 7.909 7.146 0.763 RESID 40 (L): N 122.224 122.224 123.854 -1.630 RESID 40 (L): HA 3.896 3.896 4.365 -0.469 RESID 40 (L): CA 56.197 56.197 53.872 2.325 RESID 40 (L): CB 43.590 43.590 42.288 1.302 RESID 40 (L): H 6.974 6.974 7.448 -0.474 RESID 41 (V): N 127.077 127.077 126.096 0.981 RESID 41 (V): HA 3.862 3.862 4.322 -0.461 RESID 41 (V): CA 61.739 61.739 60.208 1.531 RESID 41 (V): CB 33.333 33.333 34.658 -1.325 RESID 41 (V): H 8.648 8.648 8.326 0.322 RESID 42 (K): N 123.896 123.896 126.556 -2.660 RESID 42 (K): HA 4.387 4.387 4.484 -0.097 RESID 42 (K): CA 55.341 55.341 53.876 1.465 RESID 42 (K): CB 33.813 33.813 33.619 0.194 RESID 42 (K): H 8.077 8.077 8.254 -0.177 RESID 43 (D): N 122.944 122.944 119.053 3.891 RESID 43 (D): HA 4.534 4.534 4.510 0.024 RESID 43 (D): CA 54.327 54.327 56.859 -2.532 RESID 43 (D): CB 41.138 41.138 41.038 0.100 RESID 43 (D): H 8.332 8.332 8.393 -0.061 RESID 44 (T): N 113.734 113.734 111.872 1.862 RESID 44 (T): HA 4.184 4.184 4.382 -0.198 RESID 44 (T): CA 61.564 61.564 61.562 0.002 RESID 44 (T): CB 69.719 69.719 69.656 0.063 RESID 44 (T): H 7.950 7.950 7.426 0.524 RESID 45 (E): N 122.650 122.650 121.096 1.554 RESID 45 (E): HA 4.163 4.163 3.969 0.194 RESID 45 (E): CA 56.427 56.427 57.637 -1.210 RESID 45 (E): CB 30.177 30.177 28.307 1.870 RESID 45 (E): H 8.289 8.289 8.655 -0.366 RESID 46 (E): N 121.892 121.892 119.555 2.337 RESID 46 (E): HA 4.145 4.145 4.321 -0.176 RESID 46 (E): CA 56.355 56.355 56.107 0.248 RESID 46 (E): CB 30.442 30.442 30.609 -0.167 RESID 46 (E): H 8.192 8.192 8.065 0.127 N HA C CA CB H RESID -2 (S): 3.580 -0.133 ----- -0.692 -1.172 0.959 RESID -1 (M): 3.239 0.145 ----- -0.620 0.145 0.498 RESID 0 (G): 0.125 ----- ----- 0.506 ----- -0.082 RESID 1 (N): -3.553 -0.336 ----- 0.359 -1.534 0.393 RESID 2 (S): -0.981 -0.238 ----- -0.227 -1.267 -0.284 RESID 3 (S): -1.062 -0.254 ----- 0.222 0.892 -0.077 RESID 4 (K): 1.177 -0.249 ----- 0.573 -2.398 0.389 RESID 5 (G): -1.347 ----- ----- 0.001 ----- -0.285 RESID 6 (V): -8.647 0.309 ----- -0.279 1.126 -0.427 RESID 7 (Y): -2.591 -0.971 ----- 1.127 -1.218 -0.110 RESID 8 (Y): -1.541 0.068 ----- -0.896 -0.045 -0.521 RESID 9 (R): -2.482 0.034 ----- 0.482 1.897 0.089 RESID 10 (N): -2.554 0.244 ----- -0.650 -2.271 -0.077 RESID 11 (E): -0.016 -0.052 ----- -0.208 0.470 0.440 RESID 12 (E): -1.901 0.062 ----- -0.066 -0.340 -0.898 RESID 13 (G): -0.357 ----- ----- 0.011 ----- -0.096 RESID 14 (Q): 1.663 -0.163 ----- 0.190 -0.625 -0.129 RESID 15 (T): -1.496 -0.254 ----- 0.105 1.639 -0.056 RESID 16 (W): -4.336 0.189 ----- 0.980 0.070 0.189 RESID 17 (S): 0.660 -0.077 ----- -1.427 0.452 -0.192 RESID 18 (G): ----- ----- ----- -0.053 ----- ----- RESID 19 (V): -2.393 -0.562 ----- -0.149 1.173 -0.715 RESID 20 (G): -0.922 ----- ----- -1.217 ----- -0.292 RESID 21 (R): -5.476 -1.111 ----- 2.794 ----- -1.531 RESID 22 (Q): -0.176 0.086 ----- -0.269 0.244 -1.827 RESID 23 (P): ----- 0.191 ----- -1.099 0.259 ----- RESID 24 (R): 2.996 -0.412 ----- 0.972 0.191 0.581 RESID 25 (W): -3.292 -0.509 ----- 0.807 -1.373 -0.151 RESID 26 (L): 1.468 -0.629 ----- -0.865 -0.393 -1.525 RESID 27 (K): 0.014 -0.364 ----- -0.216 -0.590 -0.109 RESID 28 (E): -2.462 -0.323 ----- 0.200 -0.073 0.788 RESID 29 (A): 0.737 0.108 ----- 0.439 -0.004 -1.189 RESID 30 (L): -1.209 -0.431 ----- -0.694 -2.347 0.121 RESID 31 (L): 6.649 -0.184 ----- 0.478 0.515 -0.133 RESID 32 (N): -1.108 0.107 ----- -1.224 -0.018 -0.445 RESID 33 (G): -1.408 ----- ----- 0.946 ----- -0.088 RESID 34 (M): 1.871 -0.477 ----- 0.657 -3.365 0.323 RESID 35 (K): -5.108 0.195 ----- -2.243 1.763 -0.270 RESID 36 (K): 0.883 0.492 ----- 2.445 0.739 0.192 RESID 37 (E): -4.361 0.067 ----- 1.078 0.114 0.466 RESID 38 (D): 1.245 -0.414 ----- 0.558 -0.909 -0.036 RESID 39 (F): 3.319 0.063 ----- 2.201 1.853 0.763 RESID 40 (L): -1.630 -0.469 ----- 2.325 1.302 -0.474 RESID 41 (V): 0.981 -0.461 ----- 1.531 -1.325 0.322 RESID 42 (K): -2.660 -0.097 ----- 1.465 0.194 -0.177 RESID 43 (D): 3.891 0.024 ----- -2.532 0.100 -0.061 RESID 44 (T): 1.862 -0.198 ----- 0.002 0.063 0.524 RESID 45 (E): 1.554 0.194 ----- -1.210 1.870 -0.366 RESID 46 (E): 2.337 -0.176 ----- 0.248 -0.167 0.127 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 48 Average Difference: 0.293 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 56 Average Difference: 0.159 +/- 0.453 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: 1.103 ppm Count: 50 Average Difference: -0.114 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 43 Average Difference: 0.043 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 48 Average Difference: 0.111 +/- 0.578 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 109.869 10.976 RESID -3 (H): HA 4.532 4.532 4.441 0.091 RESID -3 (H): CA 55.523 55.523 57.082 -1.559 RESID -3 (H): CB 29.612 29.612 27.304 2.308 RESID -3 (H): H 8.599 8.599 8.576 0.023 RESID -2 (S): N 117.754 117.754 115.152 2.602 RESID -2 (S): HA 4.295 4.295 4.339 -0.044 RESID -2 (S): CA 58.301 58.301 59.239 -0.938 RESID -2 (S): CB 63.759 63.759 64.822 -1.062 RESID -2 (S): H 8.407 8.407 7.343 1.064 RESID -1 (M): N 122.201 122.201 119.102 3.099 RESID -1 (M): HA 4.371 4.371 4.117 0.254 RESID -1 (M): CA 55.513 55.513 56.404 -0.891 RESID -1 (M): CB 32.610 32.610 31.973 0.637 RESID -1 (M): H 8.467 8.467 7.747 0.720 RESID 0 (G): N 109.518 109.518 109.436 0.082 RESID 0 (G): CA 45.367 45.367 44.889 0.478 RESID 0 (G): H 8.303 8.303 8.309 -0.006 RESID 1 (N): N 118.803 118.803 121.982 -3.179 RESID 1 (N): HA 4.606 4.606 4.843 -0.237 RESID 1 (N): CA 53.256 53.256 53.488 -0.232 RESID 1 (N): CB 38.894 38.894 40.139 -1.245 RESID 1 (N): H 8.275 8.275 8.185 0.089 RESID 2 (S): N 115.840 115.840 118.990 -3.150 RESID 2 (S): HA 4.310 4.310 4.627 -0.317 RESID 2 (S): CA 58.559 58.559 58.145 0.414 RESID 2 (S): CB 63.659 63.659 64.808 -1.149 RESID 2 (S): H 8.224 8.224 8.647 -0.423 RESID 3 (S): N 117.557 117.557 115.426 2.131 RESID 3 (S): HA 4.304 4.304 4.606 -0.302 RESID 3 (S): CA 58.541 58.541 58.671 -0.130 RESID 3 (S): CB 63.661 63.661 64.038 -0.377 RESID 3 (S): H 8.228 8.228 8.256 -0.028 RESID 4 (K): N 122.301 122.301 121.226 1.075 RESID 4 (K): HA 4.181 4.181 4.542 -0.361 RESID 4 (K): CA 56.483 56.483 55.051 1.431 RESID 4 (K): CB 32.782 32.782 35.310 -2.528 RESID 4 (K): H 8.192 8.192 7.431 0.761 RESID 5 (G): N 109.122 109.122 110.013 -0.891 RESID 5 (G): CA 45.543 45.543 45.805 -0.262 RESID 5 (G): H 8.275 8.275 8.641 -0.366 RESID 6 (V): N 117.135 117.135 126.407 -9.272 RESID 6 (V): HA 4.415 4.415 4.174 0.241 RESID 6 (V): CA 60.773 60.773 60.245 0.528 RESID 6 (V): CB 33.830 33.830 34.052 -0.222 RESID 6 (V): H 7.522 7.522 7.790 -0.268 RESID 7 (Y): N 120.317 120.317 123.321 -3.004 RESID 7 (Y): HA 4.381 4.381 5.353 -0.972 RESID 7 (Y): CA 56.492 56.492 55.224 1.268 RESID 7 (Y): CB 39.131 39.131 40.297 -1.166 RESID 7 (Y): H 7.929 7.929 7.836 0.093 RESID 8 (Y): N 117.105 117.105 118.254 -1.149 RESID 8 (Y): HA 5.326 5.326 5.329 -0.003 RESID 8 (Y): CA 56.891 56.891 57.657 -0.766 RESID 8 (Y): CB 41.298 41.298 41.787 -0.489 RESID 8 (Y): H 8.646 8.646 9.408 -0.762 RESID 9 (R): N 122.698 122.698 124.069 -1.371 RESID 9 (R): HA 5.549 5.549 5.346 0.203 RESID 9 (R): CA 54.797 54.797 54.687 0.110 RESID 9 (R): CB 35.578 35.578 34.553 1.025 RESID 9 (R): H 9.373 9.373 8.854 0.519 RESID 10 (N): N 122.244 122.244 124.025 -1.781 RESID 10 (N): HA 4.952 4.952 4.805 0.147 RESID 10 (N): CA 49.964 49.964 51.683 -1.719 RESID 10 (N): CB 38.555 38.555 40.178 -1.623 RESID 10 (N): H 7.651 7.651 7.792 -0.141 RESID 11 (E): N 118.795 118.795 117.693 1.102 RESID 11 (E): HA 3.922 3.922 4.003 -0.081 RESID 11 (E): CA 58.786 58.786 59.141 -0.355 RESID 11 (E): CB 28.995 28.995 28.705 0.290 RESID 11 (E): H 8.889 8.889 8.800 0.088 RESID 12 (E): N 116.576 116.576 118.516 -1.940 RESID 12 (E): HA 4.122 4.122 4.081 0.041 RESID 12 (E): CA 56.230 56.230 56.379 -0.149 RESID 12 (E): CB 29.389 29.389 29.803 -0.414 RESID 12 (E): H 7.280 7.280 8.194 -0.914 RESID 13 (G): N 106.901 106.901 107.302 -0.401 RESID 13 (G): CA 45.135 45.135 45.162 -0.027 RESID 13 (G): H 7.732 7.732 7.820 -0.088 RESID 14 (Q): N 121.137 121.137 118.928 2.209 RESID 14 (Q): HA 4.126 4.126 4.319 -0.193 RESID 14 (Q): CA 56.109 56.109 55.271 0.838 RESID 14 (Q): CB 28.095 28.095 29.021 -0.926 RESID 14 (Q): H 7.737 7.737 7.689 0.048 RESID 15 (T): N 109.710 109.710 110.907 -1.197 RESID 15 (T): HA 5.829 5.829 5.892 -0.063 RESID 15 (T): CA 60.280 60.280 60.339 -0.059 RESID 15 (T): CB 73.126 73.126 71.252 1.874 RESID 15 (T): H 8.351 8.351 8.276 0.075 RESID 16 (W): N 122.132 122.132 127.239 -5.107 RESID 16 (W): HA 5.275 5.275 5.150 0.125 RESID 16 (W): CA 56.638 56.638 56.155 0.483 RESID 16 (W): CB 32.266 32.266 32.014 0.252 RESID 16 (W): H 9.480 9.480 9.515 -0.035 RESID 17 (S): N 124.023 124.023 124.415 -0.392 RESID 17 (S): HA 4.231 4.231 4.383 -0.152 RESID 17 (S): CA 59.522 59.522 61.022 -1.500 RESID 17 (S): CB 64.161 64.161 63.675 0.486 RESID 17 (S): H 8.802 8.802 9.058 -0.256 RESID 18 (G): CA 44.228 44.228 44.007 0.221 RESID 19 (V): N 117.282 117.282 116.228 1.054 RESID 19 (V): HA 3.799 3.799 4.467 -0.668 RESID 19 (V): CA 60.724 60.724 59.917 0.807 RESID 19 (V): CB 34.256 34.256 33.194 1.062 RESID 19 (V): H 6.540 6.540 7.252 -0.712 RESID 20 (G): N 111.415 111.415 112.532 -1.117 RESID 20 (G): CA 44.618 44.618 46.465 -1.847 RESID 20 (G): H 8.348 8.348 8.660 -0.312 RESID 21 (R): N 118.607 118.607 125.312 -6.705 RESID 21 (R): HA 3.598 3.598 4.719 -1.121 RESID 21 (R): CA 57.420 57.420 54.402 3.018 RESID 21 (R): H 6.840 6.840 8.401 -1.561 RESID 22 (Q): N 119.299 119.299 120.944 -1.645 RESID 22 (Q): HA 2.702 2.702 3.141 -0.439 RESID 22 (Q): CA 52.780 52.780 53.341 -0.561 RESID 22 (Q): CB 27.170 27.170 27.323 -0.152 RESID 22 (Q): H 6.214 6.214 8.240 -2.026 RESID 23 (P): HA 4.387 4.387 4.134 0.253 RESID 23 (P): CA 60.514 60.514 61.893 -1.379 RESID 23 (P): CB 32.182 32.182 32.182 -0.000 RESID 24 (R): N 123.469 123.469 119.190 4.279 RESID 24 (R): HA 3.482 3.482 3.923 -0.441 RESID 24 (R): CA 59.864 59.864 59.039 0.825 RESID 24 (R): CB 29.478 29.478 29.544 -0.066 RESID 24 (R): H 9.154 9.154 8.704 0.450 RESID 25 (W): N 113.687 113.687 117.425 -3.738 RESID 25 (W): HA 4.094 4.094 4.525 -0.431 RESID 25 (W): CA 58.573 58.573 56.177 2.396 RESID 25 (W): CB 27.025 27.025 27.973 -0.948 RESID 25 (W): H 7.813 7.813 7.432 0.381 RESID 26 (L): N 125.176 125.176 122.695 2.481 RESID 26 (L): HA 3.284 3.284 3.857 -0.573 RESID 26 (L): CA 56.386 56.386 57.508 -1.122 RESID 26 (L): CB 40.308 40.308 40.823 -0.515 RESID 26 (L): H 5.622 5.622 7.120 -1.498 RESID 27 (K): N 119.347 119.347 119.269 0.078 RESID 27 (K): HA 3.466 3.466 3.890 -0.424 RESID 27 (K): CA 59.677 59.677 59.523 0.154 RESID 27 (K): CB 31.577 31.577 32.230 -0.653 RESID 27 (K): H 7.264 7.264 7.379 -0.115 RESID 28 (E): N 116.166 116.166 118.857 -2.691 RESID 28 (E): HA 3.738 3.738 4.013 -0.275 RESID 28 (E): CA 59.145 59.145 59.114 0.031 RESID 28 (E): CB 29.180 29.180 29.159 0.021 RESID 28 (E): H 8.355 8.355 7.592 0.763 RESID 29 (A): N 122.540 122.540 120.857 1.683 RESID 29 (A): HA 4.187 4.187 4.119 0.068 RESID 29 (A): CA 55.364 55.364 54.703 0.661 RESID 29 (A): CB 18.505 18.505 18.555 -0.050 RESID 29 (A): H 7.220 7.220 7.878 -0.658 RESID 30 (L): N 119.110 119.110 120.598 -1.488 RESID 30 (L): HA 4.217 4.217 4.571 -0.354 RESID 30 (L): CA 57.252 57.252 58.225 -0.973 RESID 30 (L): CB 40.193 40.193 42.740 -2.547 RESID 30 (L): H 8.143 8.143 7.784 0.359 RESID 31 (L): N 121.655 121.655 116.399 5.256 RESID 31 (L): HA 4.042 4.042 4.176 -0.134 RESID 31 (L): CA 57.247 57.247 57.029 0.218 RESID 31 (L): CB 41.660 41.660 41.099 0.561 RESID 31 (L): H 7.754 7.754 8.448 -0.694 RESID 32 (N): N 116.379 116.379 117.109 -0.730 RESID 32 (N): HA 4.746 4.746 4.590 0.156 RESID 32 (N): CA 53.052 53.052 53.954 -0.902 RESID 32 (N): CB 39.237 39.237 38.859 0.378 RESID 32 (N): H 7.475 7.475 7.888 -0.413 RESID 33 (G): N 106.130 106.130 107.642 -1.512 RESID 33 (G): CA 45.811 45.811 44.850 0.961 RESID 33 (G): H 7.674 7.674 7.866 -0.192 RESID 34 (M): N 118.621 118.621 117.473 1.148 RESID 34 (M): HA 4.527 4.527 5.041 -0.514 RESID 34 (M): CA 55.077 55.077 54.209 0.868 RESID 34 (M): CB 32.646 32.646 35.670 -3.024 RESID 34 (M): H 7.731 7.731 7.471 0.260 RESID 35 (K): N 117.415 117.415 120.737 -3.322 RESID 35 (K): HA 4.673 4.673 4.561 0.112 RESID 35 (K): CA 54.117 54.117 55.898 -1.781 RESID 35 (K): CB 34.837 34.837 33.245 1.592 RESID 35 (K): H 8.594 8.594 8.749 -0.155 RESID 36 (K): N 122.938 122.938 121.890 1.048 RESID 36 (K): HA 3.816 3.816 3.337 0.479 RESID 36 (K): CA 61.319 61.319 58.828 2.491 RESID 36 (K): CB 32.233 32.233 31.373 0.860 RESID 36 (K): H 9.050 9.050 8.876 0.174 RESID 37 (E): N 114.163 114.163 118.834 -4.671 RESID 37 (E): HA 4.049 4.049 4.015 0.034 RESID 37 (E): CA 59.738 59.738 58.870 0.868 RESID 37 (E): CB 28.530 28.530 28.449 0.081 RESID 37 (E): H 9.129 9.129 8.682 0.447 RESID 38 (D): N 119.868 119.868 118.866 1.002 RESID 38 (D): HA 4.202 4.202 4.351 -0.149 RESID 38 (D): CA 56.900 56.900 57.133 -0.233 RESID 38 (D): CB 40.180 40.180 41.519 -1.339 RESID 38 (D): H 7.829 7.829 7.878 -0.049 RESID 39 (F): N 116.115 116.115 113.672 2.443 RESID 39 (F): HA 4.745 4.745 5.161 -0.416 RESID 39 (F): CA 57.464 57.464 55.047 2.417 RESID 39 (F): CB 40.396 40.396 38.185 2.211 RESID 39 (F): H 7.909 7.909 7.135 0.774 RESID 40 (L): N 122.224 122.224 123.749 -1.525 RESID 40 (L): HA 3.896 3.896 4.149 -0.253 RESID 40 (L): CA 56.197 56.197 54.549 1.648 RESID 40 (L): CB 43.590 43.590 42.447 1.143 RESID 40 (L): H 6.974 6.974 7.494 -0.520 RESID 41 (V): N 127.077 127.077 126.719 0.358 RESID 41 (V): HA 3.862 3.862 4.366 -0.504 RESID 41 (V): CA 61.739 61.739 59.996 1.742 RESID 41 (V): CB 33.333 33.333 34.635 -1.302 RESID 41 (V): H 8.648 8.648 8.628 0.020 RESID 42 (K): N 123.896 123.896 127.399 -3.503 RESID 42 (K): HA 4.387 4.387 4.516 -0.129 RESID 42 (K): CA 55.341 55.341 53.879 1.462 RESID 42 (K): CB 33.813 33.813 34.470 -0.657 RESID 42 (K): H 8.077 8.077 7.982 0.095 RESID 43 (D): N 122.944 122.944 118.890 4.054 RESID 43 (D): HA 4.534 4.534 4.396 0.138 RESID 43 (D): CA 54.327 54.327 56.336 -2.009 RESID 43 (D): CB 41.138 41.138 41.334 -0.196 RESID 43 (D): H 8.332 8.332 8.540 -0.208 RESID 44 (T): N 113.734 113.734 113.632 0.102 RESID 44 (T): HA 4.184 4.184 4.344 -0.160 RESID 44 (T): CA 61.564 61.564 61.890 -0.326 RESID 44 (T): CB 69.719 69.719 69.503 0.216 RESID 44 (T): H 7.950 7.950 7.704 0.246 RESID 45 (E): N 122.650 122.650 123.805 -1.155 RESID 45 (E): HA 4.163 4.163 3.926 0.237 RESID 45 (E): CA 56.427 56.427 56.960 -0.533 RESID 45 (E): CB 30.177 30.177 27.603 2.574 RESID 45 (E): H 8.289 8.289 8.897 -0.608 RESID 46 (E): N 121.892 121.892 118.238 3.654 RESID 46 (E): HA 4.145 4.145 4.298 -0.153 RESID 46 (E): CA 56.355 56.355 55.683 0.672 RESID 46 (E): CB 30.442 30.442 30.582 -0.140 RESID 46 (E): H 8.192 8.192 8.268 -0.076 N HA C CA CB H RESID -2 (S): 2.602 -0.044 ----- -0.938 -1.062 1.064 RESID -1 (M): 3.099 0.254 ----- -0.891 0.637 0.720 RESID 0 (G): 0.082 ----- ----- 0.478 ----- -0.006 RESID 1 (N): -3.179 -0.237 ----- -0.232 -1.245 0.089 RESID 2 (S): -3.150 -0.317 ----- 0.414 -1.149 -0.423 RESID 3 (S): 2.131 -0.302 ----- -0.130 -0.377 -0.028 RESID 4 (K): 1.075 -0.361 ----- 1.431 -2.528 0.761 RESID 5 (G): -0.891 ----- ----- -0.262 ----- -0.366 RESID 6 (V): -9.272 0.241 ----- 0.528 -0.222 -0.268 RESID 7 (Y): -3.004 -0.972 ----- 1.268 -1.166 0.093 RESID 8 (Y): -1.149 -0.003 ----- -0.766 -0.489 -0.762 RESID 9 (R): -1.371 0.203 ----- 0.110 1.025 0.519 RESID 10 (N): -1.781 0.147 ----- -1.719 -1.623 -0.141 RESID 11 (E): 1.102 -0.081 ----- -0.355 0.290 0.088 RESID 12 (E): -1.940 0.041 ----- -0.149 -0.414 -0.914 RESID 13 (G): -0.401 ----- ----- -0.027 ----- -0.088 RESID 14 (Q): 2.209 -0.193 ----- 0.838 -0.926 0.048 RESID 15 (T): -1.197 -0.063 ----- -0.059 1.874 0.075 RESID 16 (W): -5.107 0.125 ----- 0.483 0.252 -0.035 RESID 17 (S): -0.392 -0.152 ----- -1.500 0.486 -0.256 RESID 18 (G): ----- ----- ----- 0.221 ----- ----- RESID 19 (V): 1.054 -0.668 ----- 0.807 1.062 -0.712 RESID 20 (G): -1.117 ----- ----- -1.847 ----- -0.312 RESID 21 (R): -6.705 -1.121 ----- 3.018 ----- -1.561 RESID 22 (Q): -1.645 -0.439 ----- -0.561 -0.152 -2.026 RESID 23 (P): ----- 0.253 ----- -1.379 -0.000 ----- RESID 24 (R): 4.279 -0.441 ----- 0.825 -0.066 0.450 RESID 25 (W): -3.738 -0.431 ----- 2.396 -0.948 0.381 RESID 26 (L): 2.481 -0.573 ----- -1.122 -0.515 -1.498 RESID 27 (K): 0.078 -0.424 ----- 0.154 -0.653 -0.115 RESID 28 (E): -2.691 -0.275 ----- 0.031 0.021 0.763 RESID 29 (A): 1.683 0.068 ----- 0.661 -0.050 -0.658 RESID 30 (L): -1.488 -0.354 ----- -0.973 -2.547 0.359 RESID 31 (L): 5.256 -0.134 ----- 0.218 0.561 -0.694 RESID 32 (N): -0.730 0.156 ----- -0.902 0.378 -0.413 RESID 33 (G): -1.512 ----- ----- 0.961 ----- -0.192 RESID 34 (M): 1.148 -0.514 ----- 0.868 -3.024 0.260 RESID 35 (K): -3.322 0.112 ----- -1.781 1.592 -0.155 RESID 36 (K): 1.048 0.479 ----- 2.491 0.860 0.174 RESID 37 (E): -4.671 0.034 ----- 0.868 0.081 0.447 RESID 38 (D): 1.002 -0.149 ----- -0.233 -1.339 -0.049 RESID 39 (F): 2.443 -0.416 ----- 2.417 2.211 0.774 RESID 40 (L): -1.525 -0.253 ----- 1.648 1.143 -0.520 RESID 41 (V): 0.358 -0.504 ----- 1.742 -1.302 0.020 RESID 42 (K): -3.503 -0.129 ----- 1.462 -0.657 0.095 RESID 43 (D): 4.054 0.138 ----- -2.009 -0.196 -0.208 RESID 44 (T): 0.102 -0.160 ----- -0.326 0.216 0.246 RESID 45 (E): -1.155 0.237 ----- -0.533 2.574 -0.608 RESID 46 (E): 3.654 -0.153 ----- 0.672 -0.140 -0.076 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 48 Average Difference: 0.307 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 56 Average Difference: 0.160 +/- 0.454 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: 1.194 ppm Count: 50 Average Difference: -0.135 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 43 Average Difference: 0.121 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 48 Average Difference: 0.117 +/- 0.602 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 127.305 -6.460 RESID -3 (H): HA 4.532 4.532 4.668 -0.136 RESID -3 (H): CA 55.523 55.523 55.215 0.308 RESID -3 (H): CB 29.612 29.612 30.540 -0.928 RESID -3 (H): H 8.599 8.599 8.472 0.127 RESID -2 (S): N 117.754 117.754 120.273 -2.519 RESID -2 (S): HA 4.295 4.295 4.167 0.128 RESID -2 (S): CA 58.301 58.301 60.400 -2.099 RESID -2 (S): CB 63.759 63.759 63.539 0.219 RESID -2 (S): H 8.407 8.407 8.089 0.318 RESID -1 (M): N 122.201 122.201 121.024 1.177 RESID -1 (M): HA 4.371 4.371 4.527 -0.156 RESID -1 (M): CA 55.513 55.513 54.868 0.645 RESID -1 (M): CB 32.610 32.610 35.652 -3.042 RESID -1 (M): H 8.467 8.467 7.467 1.000 RESID 0 (G): N 109.518 109.518 107.212 2.306 RESID 0 (G): CA 45.367 45.367 44.410 0.957 RESID 0 (G): H 8.303 8.303 8.333 -0.030 RESID 1 (N): N 118.803 118.803 115.770 3.033 RESID 1 (N): HA 4.606 4.606 4.620 -0.014 RESID 1 (N): CA 53.256 53.256 53.468 -0.212 RESID 1 (N): CB 38.894 38.894 39.258 -0.364 RESID 1 (N): H 8.275 8.275 8.586 -0.311 RESID 2 (S): N 115.840 115.840 114.172 1.668 RESID 2 (S): HA 4.310 4.310 4.322 -0.012 RESID 2 (S): CA 58.559 58.559 58.668 -0.109 RESID 2 (S): CB 63.659 63.659 63.259 0.400 RESID 2 (S): H 8.224 8.224 7.962 0.262 RESID 3 (S): N 117.557 117.557 117.479 0.078 RESID 3 (S): HA 4.304 4.304 4.319 -0.015 RESID 3 (S): CA 58.541 58.541 58.846 -0.305 RESID 3 (S): CB 63.661 63.661 63.805 -0.144 RESID 3 (S): H 8.228 8.228 7.660 0.568 RESID 4 (K): N 122.301 122.301 123.159 -0.858 RESID 4 (K): HA 4.181 4.181 4.171 0.010 RESID 4 (K): CA 56.483 56.483 56.730 -0.247 RESID 4 (K): CB 32.782 32.782 32.624 0.158 RESID 4 (K): H 8.192 8.192 8.270 -0.078 RESID 5 (G): N 109.122 109.122 106.550 2.572 RESID 5 (G): CA 45.543 45.543 45.285 0.258 RESID 5 (G): H 8.275 8.275 8.284 -0.009 RESID 6 (V): N 117.135 117.135 121.240 -4.105 RESID 6 (V): HA 4.415 4.415 3.938 0.477 RESID 6 (V): CA 60.773 60.773 59.657 1.116 RESID 6 (V): CB 33.830 33.830 33.944 -0.114 RESID 6 (V): H 7.522 7.522 7.700 -0.178 RESID 7 (Y): N 120.317 120.317 115.858 4.459 RESID 7 (Y): HA 4.381 4.381 5.515 -1.134 RESID 7 (Y): CA 56.492 56.492 55.499 0.993 RESID 7 (Y): CB 39.131 39.131 40.791 -1.660 RESID 7 (Y): H 7.929 7.929 8.365 -0.436 RESID 8 (Y): N 117.105 117.105 122.639 -5.534 RESID 8 (Y): HA 5.326 5.326 5.446 -0.120 RESID 8 (Y): CA 56.891 56.891 58.663 -1.772 RESID 8 (Y): CB 41.298 41.298 40.012 1.286 RESID 8 (Y): H 8.646 8.646 9.601 -0.955 RESID 9 (R): N 122.698 122.698 125.591 -2.893 RESID 9 (R): HA 5.549 5.549 5.294 0.255 RESID 9 (R): CA 54.797 54.797 53.838 0.959 RESID 9 (R): CB 35.578 35.578 33.746 1.832 RESID 9 (R): H 9.373 9.373 8.534 0.839 RESID 10 (N): N 122.244 122.244 123.263 -1.019 RESID 10 (N): HA 4.952 4.952 4.793 0.159 RESID 10 (N): CA 49.964 49.964 51.412 -1.448 RESID 10 (N): CB 38.555 38.555 40.567 -2.012 RESID 10 (N): H 7.651 7.651 7.775 -0.124 RESID 11 (E): N 118.795 118.795 117.597 1.198 RESID 11 (E): HA 3.922 3.922 3.923 -0.001 RESID 11 (E): CA 58.786 58.786 58.920 -0.134 RESID 11 (E): CB 28.995 28.995 28.904 0.091 RESID 11 (E): H 8.889 8.889 8.776 0.113 RESID 12 (E): N 116.576 116.576 118.742 -2.166 RESID 12 (E): HA 4.122 4.122 4.117 0.005 RESID 12 (E): CA 56.230 56.230 56.452 -0.222 RESID 12 (E): CB 29.389 29.389 30.088 -0.699 RESID 12 (E): H 7.280 7.280 8.368 -1.088 RESID 13 (G): N 106.901 106.901 107.510 -0.609 RESID 13 (G): CA 45.135 45.135 45.080 0.056 RESID 13 (G): H 7.732 7.732 7.636 0.096 RESID 14 (Q): N 121.137 121.137 119.527 1.610 RESID 14 (Q): HA 4.126 4.126 4.423 -0.297 RESID 14 (Q): CA 56.109 56.109 55.993 0.116 RESID 14 (Q): CB 28.095 28.095 29.238 -1.143 RESID 14 (Q): H 7.737 7.737 7.959 -0.222 RESID 15 (T): N 109.710 109.710 109.606 0.104 RESID 15 (T): HA 5.829 5.829 6.034 -0.205 RESID 15 (T): CA 60.280 60.280 60.479 -0.199 RESID 15 (T): CB 73.126 73.126 71.723 1.403 RESID 15 (T): H 8.351 8.351 8.447 -0.096 RESID 16 (W): N 122.132 122.132 123.386 -1.254 RESID 16 (W): HA 5.275 5.275 5.189 0.086 RESID 16 (W): CA 56.638 56.638 56.592 0.046 RESID 16 (W): CB 32.266 32.266 32.376 -0.110 RESID 16 (W): H 9.480 9.480 8.933 0.547 RESID 17 (S): N 124.023 124.023 123.182 0.841 RESID 17 (S): HA 4.231 4.231 4.917 -0.686 RESID 17 (S): CA 59.522 59.522 59.477 0.045 RESID 17 (S): CB 64.161 64.161 63.813 0.348 RESID 17 (S): H 8.802 8.802 9.038 -0.236 RESID 18 (G): CA 44.228 44.228 44.378 -0.150 RESID 19 (V): N 117.282 117.282 115.055 2.227 RESID 19 (V): HA 3.799 3.799 4.637 -0.838 RESID 19 (V): CA 60.724 60.724 59.121 1.603 RESID 19 (V): CB 34.256 34.256 33.461 0.795 RESID 19 (V): H 6.540 6.540 7.519 -0.979 RESID 20 (G): N 111.415 111.415 109.790 1.625 RESID 20 (G): CA 44.618 44.618 45.399 -0.781 RESID 20 (G): H 8.348 8.348 8.702 -0.354 RESID 21 (R): N 118.607 118.607 120.583 -1.976 RESID 21 (R): HA 3.598 3.598 3.928 -0.330 RESID 21 (R): CA 57.420 57.420 57.236 0.184 RESID 21 (R): H 6.840 6.840 8.531 -1.691 RESID 22 (Q): N 119.299 119.299 117.578 1.721 RESID 22 (Q): HA 2.702 2.702 3.555 -0.853 RESID 22 (Q): CA 52.780 52.780 52.445 0.335 RESID 22 (Q): CB 27.170 27.170 30.022 -2.852 RESID 22 (Q): H 6.214 6.214 8.058 -1.844 RESID 23 (P): HA 4.387 4.387 4.248 0.139 RESID 23 (P): CA 60.514 60.514 61.934 -1.420 RESID 23 (P): CB 32.182 32.182 32.186 -0.004 RESID 24 (R): N 123.469 123.469 119.907 3.562 RESID 24 (R): HA 3.482 3.482 3.906 -0.424 RESID 24 (R): CA 59.864 59.864 58.690 1.174 RESID 24 (R): CB 29.478 29.478 29.643 -0.165 RESID 24 (R): H 9.154 9.154 8.604 0.550 RESID 25 (W): N 113.687 113.687 116.564 -2.877 RESID 25 (W): HA 4.094 4.094 4.738 -0.644 RESID 25 (W): CA 58.573 58.573 56.870 1.703 RESID 25 (W): CB 27.025 27.025 28.778 -1.753 RESID 25 (W): H 7.813 7.813 7.628 0.185 RESID 26 (L): N 125.176 125.176 122.853 2.323 RESID 26 (L): HA 3.284 3.284 3.605 -0.321 RESID 26 (L): CA 56.386 56.386 58.316 -1.930 RESID 26 (L): CB 40.308 40.308 40.822 -0.514 RESID 26 (L): H 5.622 5.622 7.267 -1.645 RESID 27 (K): N 119.347 119.347 117.014 2.333 RESID 27 (K): HA 3.466 3.466 3.939 -0.473 RESID 27 (K): CA 59.677 59.677 59.031 0.646 RESID 27 (K): CB 31.577 31.577 31.722 -0.145 RESID 27 (K): H 7.264 7.264 8.097 -0.833 RESID 28 (E): N 116.166 116.166 120.171 -4.005 RESID 28 (E): HA 3.738 3.738 4.071 -0.333 RESID 28 (E): CA 59.145 59.145 58.963 0.182 RESID 28 (E): CB 29.180 29.180 28.981 0.199 RESID 28 (E): H 8.355 8.355 7.991 0.364 RESID 29 (A): N 122.540 122.540 120.722 1.818 RESID 29 (A): HA 4.187 4.187 4.183 0.004 RESID 29 (A): CA 55.364 55.364 54.578 0.786 RESID 29 (A): CB 18.505 18.505 18.662 -0.157 RESID 29 (A): H 7.220 7.220 7.715 -0.495 RESID 30 (L): N 119.110 119.110 120.573 -1.463 RESID 30 (L): HA 4.217 4.217 4.394 -0.177 RESID 30 (L): CA 57.252 57.252 57.619 -0.367 RESID 30 (L): CB 40.193 40.193 42.569 -2.376 RESID 30 (L): H 8.143 8.143 7.693 0.450 RESID 31 (L): N 121.655 121.655 117.509 4.146 RESID 31 (L): HA 4.042 4.042 4.197 -0.155 RESID 31 (L): CA 57.247 57.247 57.445 -0.198 RESID 31 (L): CB 41.660 41.660 41.125 0.535 RESID 31 (L): H 7.754 7.754 8.446 -0.692 RESID 32 (N): N 116.379 116.379 118.253 -1.874 RESID 32 (N): HA 4.746 4.746 4.667 0.079 RESID 32 (N): CA 53.052 53.052 53.338 -0.286 RESID 32 (N): CB 39.237 39.237 38.115 1.122 RESID 32 (N): H 7.475 7.475 7.813 -0.338 RESID 33 (G): N 106.130 106.130 106.902 -0.772 RESID 33 (G): CA 45.811 45.811 45.279 0.532 RESID 33 (G): H 7.674 7.674 7.767 -0.093 RESID 34 (M): N 118.621 118.621 116.038 2.583 RESID 34 (M): HA 4.527 4.527 4.968 -0.441 RESID 34 (M): CA 55.077 55.077 54.301 0.776 RESID 34 (M): CB 32.646 32.646 35.565 -2.919 RESID 34 (M): H 7.731 7.731 7.453 0.278 RESID 35 (K): N 117.415 117.415 120.444 -3.029 RESID 35 (K): HA 4.673 4.673 4.614 0.059 RESID 35 (K): CA 54.117 54.117 55.690 -1.573 RESID 35 (K): CB 34.837 34.837 33.338 1.499 RESID 35 (K): H 8.594 8.594 8.427 0.167 RESID 36 (K): N 122.938 122.938 121.089 1.849 RESID 36 (K): HA 3.816 3.816 3.279 0.537 RESID 36 (K): CA 61.319 61.319 58.605 2.714 RESID 36 (K): CB 32.233 32.233 31.544 0.689 RESID 36 (K): H 9.050 9.050 8.775 0.275 RESID 37 (E): N 114.163 114.163 119.180 -5.017 RESID 37 (E): HA 4.049 4.049 4.047 0.002 RESID 37 (E): CA 59.738 59.738 59.472 0.266 RESID 37 (E): CB 28.530 28.530 28.663 -0.133 RESID 37 (E): H 9.129 9.129 8.611 0.518 RESID 38 (D): N 119.868 119.868 119.259 0.609 RESID 38 (D): HA 4.202 4.202 4.349 -0.147 RESID 38 (D): CA 56.900 56.900 57.178 -0.278 RESID 38 (D): CB 40.180 40.180 41.327 -1.147 RESID 38 (D): H 7.829 7.829 7.725 0.104 RESID 39 (F): N 116.115 116.115 112.988 3.127 RESID 39 (F): HA 4.745 4.745 4.956 -0.211 RESID 39 (F): CA 57.464 57.464 55.156 2.308 RESID 39 (F): CB 40.396 40.396 38.136 2.260 RESID 39 (F): H 7.909 7.909 6.832 1.077 RESID 40 (L): N 122.224 122.224 124.031 -1.807 RESID 40 (L): HA 3.896 3.896 4.247 -0.351 RESID 40 (L): CA 56.197 56.197 54.208 1.989 RESID 40 (L): CB 43.590 43.590 42.096 1.494 RESID 40 (L): H 6.974 6.974 7.470 -0.496 RESID 41 (V): N 127.077 127.077 126.279 0.798 RESID 41 (V): HA 3.862 3.862 4.242 -0.380 RESID 41 (V): CA 61.739 61.739 60.194 1.545 RESID 41 (V): CB 33.333 33.333 35.046 -1.713 RESID 41 (V): H 8.648 8.648 8.422 0.226 RESID 42 (K): N 123.896 123.896 124.076 -0.180 RESID 42 (K): HA 4.387 4.387 4.296 0.091 RESID 42 (K): CA 55.341 55.341 54.116 1.225 RESID 42 (K): CB 33.813 33.813 34.239 -0.426 RESID 42 (K): H 8.077 8.077 8.199 -0.122 RESID 43 (D): N 122.944 122.944 118.891 4.053 RESID 43 (D): HA 4.534 4.534 4.153 0.381 RESID 43 (D): CA 54.327 54.327 56.643 -2.316 RESID 43 (D): CB 41.138 41.138 40.953 0.185 RESID 43 (D): H 8.332 8.332 8.168 0.164 RESID 44 (T): N 113.734 113.734 113.396 0.338 RESID 44 (T): HA 4.184 4.184 4.449 -0.265 RESID 44 (T): CA 61.564 61.564 61.371 0.193 RESID 44 (T): CB 69.719 69.719 70.618 -0.899 RESID 44 (T): H 7.950 7.950 7.415 0.535 RESID 45 (E): N 122.650 122.650 116.849 5.801 RESID 45 (E): HA 4.163 4.163 3.922 0.241 RESID 45 (E): CA 56.427 56.427 57.302 -0.875 RESID 45 (E): CB 30.177 30.177 28.016 2.161 RESID 45 (E): H 8.289 8.289 8.793 -0.504 RESID 46 (E): N 121.892 121.892 118.400 3.492 RESID 46 (E): HA 4.145 4.145 4.489 -0.344 RESID 46 (E): CA 56.355 56.355 55.538 0.818 RESID 46 (E): CB 30.442 30.442 30.423 0.019 RESID 46 (E): H 8.192 8.192 8.261 -0.069 N HA C CA CB H RESID -2 (S): -2.519 0.128 ----- -2.099 0.219 0.318 RESID -1 (M): 1.177 -0.156 ----- 0.645 -3.042 1.000 RESID 0 (G): 2.306 ----- ----- 0.957 ----- -0.030 RESID 1 (N): 3.033 -0.014 ----- -0.212 -0.364 -0.311 RESID 2 (S): 1.668 -0.012 ----- -0.109 0.400 0.262 RESID 3 (S): 0.078 -0.015 ----- -0.305 -0.144 0.568 RESID 4 (K): -0.858 0.010 ----- -0.247 0.158 -0.078 RESID 5 (G): 2.572 ----- ----- 0.258 ----- -0.009 RESID 6 (V): -4.105 0.477 ----- 1.116 -0.114 -0.178 RESID 7 (Y): 4.459 -1.134 ----- 0.993 -1.660 -0.436 RESID 8 (Y): -5.534 -0.120 ----- -1.772 1.286 -0.955 RESID 9 (R): -2.893 0.255 ----- 0.959 1.832 0.839 RESID 10 (N): -1.019 0.159 ----- -1.448 -2.012 -0.124 RESID 11 (E): 1.198 -0.001 ----- -0.134 0.091 0.113 RESID 12 (E): -2.166 0.005 ----- -0.222 -0.699 -1.088 RESID 13 (G): -0.609 ----- ----- 0.056 ----- 0.096 RESID 14 (Q): 1.610 -0.297 ----- 0.116 -1.143 -0.222 RESID 15 (T): 0.104 -0.205 ----- -0.199 1.403 -0.096 RESID 16 (W): -1.254 0.086 ----- 0.046 -0.110 0.547 RESID 17 (S): 0.841 -0.686 ----- 0.045 0.348 -0.236 RESID 18 (G): ----- ----- ----- -0.150 ----- ----- RESID 19 (V): 2.227 -0.838 ----- 1.603 0.795 -0.979 RESID 20 (G): 1.625 ----- ----- -0.781 ----- -0.354 RESID 21 (R): -1.976 -0.330 ----- 0.184 ----- -1.691 RESID 22 (Q): 1.721 -0.853 ----- 0.335 -2.852 -1.844 RESID 23 (P): ----- 0.139 ----- -1.420 -0.004 ----- RESID 24 (R): 3.562 -0.424 ----- 1.174 -0.165 0.550 RESID 25 (W): -2.877 -0.644 ----- 1.703 -1.753 0.185 RESID 26 (L): 2.323 -0.321 ----- -1.930 -0.514 -1.645 RESID 27 (K): 2.333 -0.473 ----- 0.646 -0.145 -0.833 RESID 28 (E): -4.005 -0.333 ----- 0.182 0.199 0.364 RESID 29 (A): 1.818 0.004 ----- 0.786 -0.157 -0.495 RESID 30 (L): -1.463 -0.177 ----- -0.367 -2.376 0.450 RESID 31 (L): 4.146 -0.155 ----- -0.198 0.535 -0.692 RESID 32 (N): -1.874 0.079 ----- -0.286 1.122 -0.338 RESID 33 (G): -0.772 ----- ----- 0.532 ----- -0.093 RESID 34 (M): 2.583 -0.441 ----- 0.776 -2.919 0.278 RESID 35 (K): -3.029 0.059 ----- -1.573 1.499 0.167 RESID 36 (K): 1.849 0.537 ----- 2.714 0.689 0.275 RESID 37 (E): -5.017 0.002 ----- 0.266 -0.133 0.518 RESID 38 (D): 0.609 -0.147 ----- -0.278 -1.147 0.104 RESID 39 (F): 3.127 -0.211 ----- 2.308 2.260 1.077 RESID 40 (L): -1.807 -0.351 ----- 1.989 1.494 -0.496 RESID 41 (V): 0.798 -0.380 ----- 1.545 -1.713 0.226 RESID 42 (K): -0.180 0.091 ----- 1.225 -0.426 -0.122 RESID 43 (D): 4.053 0.381 ----- -2.316 0.185 0.164 RESID 44 (T): 0.338 -0.265 ----- 0.193 -0.899 0.535 RESID 45 (E): 5.801 0.241 ----- -0.875 2.161 -0.504 RESID 46 (E): 3.492 -0.344 ----- 0.818 0.019 -0.069 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 48 Average Difference: -0.230 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 56 Average Difference: 0.143 +/- 0.465 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: 1.097 ppm Count: 50 Average Difference: -0.151 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 43 Average Difference: 0.203 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 48 Average Difference: 0.107 +/- 0.641 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 110.360 10.485 RESID -3 (H): HA 4.532 4.532 4.354 0.178 RESID -3 (H): CA 55.523 55.523 56.840 -1.317 RESID -3 (H): CB 29.612 29.612 26.789 2.823 RESID -3 (H): H 8.599 8.599 8.508 0.091 RESID -2 (S): N 117.754 117.754 116.233 1.521 RESID -2 (S): HA 4.295 4.295 4.340 -0.045 RESID -2 (S): CA 58.301 58.301 59.088 -0.787 RESID -2 (S): CB 63.759 63.759 64.535 -0.776 RESID -2 (S): H 8.407 8.407 7.589 0.818 RESID -1 (M): N 122.201 122.201 120.091 2.110 RESID -1 (M): HA 4.371 4.371 4.132 0.239 RESID -1 (M): CA 55.513 55.513 56.363 -0.850 RESID -1 (M): CB 32.610 32.610 32.141 0.469 RESID -1 (M): H 8.467 8.467 8.069 0.398 RESID 0 (G): N 109.518 109.518 109.420 0.098 RESID 0 (G): CA 45.367 45.367 44.928 0.438 RESID 0 (G): H 8.303 8.303 8.320 -0.017 RESID 1 (N): N 118.803 118.803 121.880 -3.077 RESID 1 (N): HA 4.606 4.606 4.876 -0.270 RESID 1 (N): CA 53.256 53.256 53.672 -0.416 RESID 1 (N): CB 38.894 38.894 40.038 -1.145 RESID 1 (N): H 8.275 8.275 8.493 -0.218 RESID 2 (S): N 115.840 115.840 118.459 -2.619 RESID 2 (S): HA 4.310 4.310 4.551 -0.241 RESID 2 (S): CA 58.559 58.559 58.257 0.302 RESID 2 (S): CB 63.659 63.659 64.628 -0.969 RESID 2 (S): H 8.224 8.224 8.544 -0.320 RESID 3 (S): N 117.557 117.557 116.575 0.982 RESID 3 (S): HA 4.304 4.304 4.482 -0.178 RESID 3 (S): CA 58.541 58.541 58.697 -0.156 RESID 3 (S): CB 63.661 63.661 63.426 0.235 RESID 3 (S): H 8.228 8.228 8.258 -0.030 RESID 4 (K): N 122.301 122.301 120.677 1.624 RESID 4 (K): HA 4.181 4.181 4.491 -0.310 RESID 4 (K): CA 56.483 56.483 55.331 1.152 RESID 4 (K): CB 32.782 32.782 34.953 -2.171 RESID 4 (K): H 8.192 8.192 7.445 0.747 RESID 5 (G): N 109.122 109.122 110.402 -1.280 RESID 5 (G): CA 45.543 45.543 45.611 -0.068 RESID 5 (G): H 8.275 8.275 8.578 -0.303 RESID 6 (V): N 117.135 117.135 126.267 -9.132 RESID 6 (V): HA 4.415 4.415 4.195 0.220 RESID 6 (V): CA 60.773 60.773 61.102 -0.329 RESID 6 (V): CB 33.830 33.830 32.925 0.905 RESID 6 (V): H 7.522 7.522 7.835 -0.313 RESID 7 (Y): N 120.317 120.317 123.243 -2.926 RESID 7 (Y): HA 4.381 4.381 5.350 -0.969 RESID 7 (Y): CA 56.492 56.492 55.275 1.217 RESID 7 (Y): CB 39.131 39.131 40.358 -1.227 RESID 7 (Y): H 7.929 7.929 7.383 0.546 RESID 8 (Y): N 117.105 117.105 117.577 -0.472 RESID 8 (Y): HA 5.326 5.326 5.109 0.217 RESID 8 (Y): CA 56.891 56.891 57.415 -0.524 RESID 8 (Y): CB 41.298 41.298 42.679 -1.381 RESID 8 (Y): H 8.646 8.646 9.391 -0.745 RESID 9 (R): N 122.698 122.698 122.462 0.236 RESID 9 (R): HA 5.549 5.549 5.487 0.062 RESID 9 (R): CA 54.797 54.797 54.609 0.188 RESID 9 (R): CB 35.578 35.578 34.949 0.629 RESID 9 (R): H 9.373 9.373 8.759 0.614 RESID 10 (N): N 122.244 122.244 123.071 -0.827 RESID 10 (N): HA 4.952 4.952 4.772 0.180 RESID 10 (N): CA 49.964 49.964 51.581 -1.617 RESID 10 (N): CB 38.555 38.555 40.474 -1.919 RESID 10 (N): H 7.651 7.651 7.793 -0.142 RESID 11 (E): N 118.795 118.795 118.292 0.503 RESID 11 (E): HA 3.922 3.922 4.003 -0.081 RESID 11 (E): CA 58.786 58.786 59.178 -0.392 RESID 11 (E): CB 28.995 28.995 28.821 0.174 RESID 11 (E): H 8.889 8.889 8.824 0.065 RESID 12 (E): N 116.576 116.576 118.551 -1.975 RESID 12 (E): HA 4.122 4.122 4.088 0.034 RESID 12 (E): CA 56.230 56.230 56.267 -0.037 RESID 12 (E): CB 29.389 29.389 29.741 -0.352 RESID 12 (E): H 7.280 7.280 8.314 -1.034 RESID 13 (G): N 106.901 106.901 106.947 -0.046 RESID 13 (G): CA 45.135 45.135 45.015 0.120 RESID 13 (G): H 7.732 7.732 7.861 -0.129 RESID 14 (Q): N 121.137 121.137 119.343 1.794 RESID 14 (Q): HA 4.126 4.126 4.241 -0.115 RESID 14 (Q): CA 56.109 56.109 55.908 0.201 RESID 14 (Q): CB 28.095 28.095 28.519 -0.424 RESID 14 (Q): H 7.737 7.737 7.893 -0.156 RESID 15 (T): N 109.710 109.710 111.515 -1.805 RESID 15 (T): HA 5.829 5.829 5.901 -0.072 RESID 15 (T): CA 60.280 60.280 60.208 0.072 RESID 15 (T): CB 73.126 73.126 71.205 1.921 RESID 15 (T): H 8.351 8.351 8.377 -0.026 RESID 16 (W): N 122.132 122.132 126.157 -4.025 RESID 16 (W): HA 5.275 5.275 5.266 0.009 RESID 16 (W): CA 56.638 56.638 56.108 0.530 RESID 16 (W): CB 32.266 32.266 32.383 -0.117 RESID 16 (W): H 9.480 9.480 9.426 0.054 RESID 17 (S): N 124.023 124.023 124.248 -0.225 RESID 17 (S): HA 4.231 4.231 4.417 -0.186 RESID 17 (S): CA 59.522 59.522 59.947 -0.425 RESID 17 (S): CB 64.161 64.161 63.479 0.682 RESID 17 (S): H 8.802 8.802 8.928 -0.126 RESID 18 (G): CA 44.228 44.228 44.182 0.046 RESID 19 (V): N 117.282 117.282 119.461 -2.179 RESID 19 (V): HA 3.799 3.799 4.276 -0.477 RESID 19 (V): CA 60.724 60.724 61.204 -0.480 RESID 19 (V): CB 34.256 34.256 33.715 0.541 RESID 19 (V): H 6.540 6.540 7.332 -0.792 RESID 20 (G): N 111.415 111.415 114.910 -3.495 RESID 20 (G): CA 44.618 44.618 45.927 -1.309 RESID 20 (G): H 8.348 8.348 8.498 -0.150 RESID 21 (R): N 118.607 118.607 123.182 -4.575 RESID 21 (R): HA 3.598 3.598 4.527 -0.929 RESID 21 (R): CA 57.420 57.420 55.223 2.197 RESID 21 (R): H 6.840 6.840 8.478 -1.638 RESID 22 (Q): N 119.299 119.299 118.475 0.824 RESID 22 (Q): HA 2.702 2.702 3.363 -0.661 RESID 22 (Q): CA 52.780 52.780 52.302 0.478 RESID 22 (Q): CB 27.170 27.170 28.935 -1.765 RESID 22 (Q): H 6.214 6.214 8.182 -1.968 RESID 23 (P): HA 4.387 4.387 4.109 0.278 RESID 23 (P): CA 60.514 60.514 61.612 -1.098 RESID 23 (P): CB 32.182 32.182 31.831 0.351 RESID 24 (R): N 123.469 123.469 119.472 3.997 RESID 24 (R): HA 3.482 3.482 3.881 -0.399 RESID 24 (R): CA 59.864 59.864 60.226 -0.362 RESID 24 (R): CB 29.478 29.478 30.114 -0.636 RESID 24 (R): H 9.154 9.154 8.657 0.497 RESID 25 (W): N 113.687 113.687 116.484 -2.797 RESID 25 (W): HA 4.094 4.094 4.439 -0.345 RESID 25 (W): CA 58.573 58.573 57.466 1.107 RESID 25 (W): CB 27.025 27.025 27.794 -0.769 RESID 25 (W): H 7.813 7.813 7.955 -0.142 RESID 26 (L): N 125.176 125.176 123.425 1.751 RESID 26 (L): HA 3.284 3.284 3.897 -0.613 RESID 26 (L): CA 56.386 56.386 57.431 -1.045 RESID 26 (L): CB 40.308 40.308 40.747 -0.439 RESID 26 (L): H 5.622 5.622 6.779 -1.157 RESID 27 (K): N 119.347 119.347 119.583 -0.236 RESID 27 (K): HA 3.466 3.466 3.896 -0.430 RESID 27 (K): CA 59.677 59.677 59.723 -0.046 RESID 27 (K): CB 31.577 31.577 32.199 -0.622 RESID 27 (K): H 7.264 7.264 7.261 0.003 RESID 28 (E): N 116.166 116.166 118.317 -2.151 RESID 28 (E): HA 3.738 3.738 4.086 -0.348 RESID 28 (E): CA 59.145 59.145 58.755 0.390 RESID 28 (E): CB 29.180 29.180 29.089 0.091 RESID 28 (E): H 8.355 8.355 8.001 0.354 RESID 29 (A): N 122.540 122.540 120.308 2.232 RESID 29 (A): HA 4.187 4.187 4.157 0.030 RESID 29 (A): CA 55.364 55.364 54.607 0.757 RESID 29 (A): CB 18.505 18.505 18.870 -0.365 RESID 29 (A): H 7.220 7.220 7.839 -0.619 RESID 30 (L): N 119.110 119.110 120.995 -1.885 RESID 30 (L): HA 4.217 4.217 4.700 -0.483 RESID 30 (L): CA 57.252 57.252 57.787 -0.535 RESID 30 (L): CB 40.193 40.193 42.545 -2.352 RESID 30 (L): H 8.143 8.143 8.035 0.108 RESID 31 (L): N 121.655 121.655 114.558 7.097 RESID 31 (L): HA 4.042 4.042 4.239 -0.197 RESID 31 (L): CA 57.247 57.247 56.753 0.494 RESID 31 (L): CB 41.660 41.660 41.000 0.660 RESID 31 (L): H 7.754 7.754 7.932 -0.178 RESID 32 (N): N 116.379 116.379 117.396 -1.017 RESID 32 (N): HA 4.746 4.746 4.649 0.097 RESID 32 (N): CA 53.052 53.052 53.930 -0.878 RESID 32 (N): CB 39.237 39.237 38.950 0.287 RESID 32 (N): H 7.475 7.475 7.537 -0.062 RESID 33 (G): N 106.130 106.130 107.502 -1.372 RESID 33 (G): CA 45.811 45.811 45.048 0.763 RESID 33 (G): H 7.674 7.674 7.786 -0.112 RESID 34 (M): N 118.621 118.621 115.059 3.562 RESID 34 (M): HA 4.527 4.527 5.032 -0.505 RESID 34 (M): CA 55.077 55.077 54.149 0.928 RESID 34 (M): CB 32.646 32.646 35.916 -3.269 RESID 34 (M): H 7.731 7.731 7.514 0.217 RESID 35 (K): N 117.415 117.415 121.184 -3.769 RESID 35 (K): HA 4.673 4.673 4.476 0.197 RESID 35 (K): CA 54.117 54.117 56.498 -2.381 RESID 35 (K): CB 34.837 34.837 33.040 1.797 RESID 35 (K): H 8.594 8.594 9.035 -0.441 RESID 36 (K): N 122.938 122.938 121.207 1.731 RESID 36 (K): HA 3.816 3.816 3.188 0.628 RESID 36 (K): CA 61.319 61.319 58.635 2.684 RESID 36 (K): CB 32.233 32.233 31.725 0.508 RESID 36 (K): H 9.050 9.050 8.831 0.219 RESID 37 (E): N 114.163 114.163 118.703 -4.540 RESID 37 (E): HA 4.049 4.049 4.097 -0.048 RESID 37 (E): CA 59.738 59.738 58.875 0.863 RESID 37 (E): CB 28.530 28.530 28.513 0.017 RESID 37 (E): H 9.129 9.129 8.687 0.442 RESID 38 (D): N 119.868 119.868 119.249 0.619 RESID 38 (D): HA 4.202 4.202 4.114 0.088 RESID 38 (D): CA 56.900 56.900 57.346 -0.446 RESID 38 (D): CB 40.180 40.180 41.495 -1.315 RESID 38 (D): H 7.829 7.829 7.814 0.015 RESID 39 (F): N 116.115 116.115 113.164 2.951 RESID 39 (F): HA 4.745 4.745 4.990 -0.245 RESID 39 (F): CA 57.464 57.464 55.183 2.281 RESID 39 (F): CB 40.396 40.396 37.800 2.596 RESID 39 (F): H 7.909 7.909 7.034 0.875 RESID 40 (L): N 122.224 122.224 123.213 -0.989 RESID 40 (L): HA 3.896 3.896 4.235 -0.339 RESID 40 (L): CA 56.197 56.197 54.164 2.033 RESID 40 (L): CB 43.590 43.590 42.393 1.197 RESID 40 (L): H 6.974 6.974 7.468 -0.494 RESID 41 (V): N 127.077 127.077 127.643 -0.566 RESID 41 (V): HA 3.862 3.862 4.236 -0.374 RESID 41 (V): CA 61.739 61.739 60.366 1.373 RESID 41 (V): CB 33.333 33.333 33.197 0.136 RESID 41 (V): H 8.648 8.648 8.091 0.557 RESID 42 (K): N 123.896 123.896 127.705 -3.809 RESID 42 (K): HA 4.387 4.387 4.074 0.313 RESID 42 (K): CA 55.341 55.341 55.398 -0.056 RESID 42 (K): CB 33.813 33.813 32.980 0.833 RESID 42 (K): H 8.077 8.077 8.229 -0.152 RESID 43 (D): N 122.944 122.944 118.655 4.289 RESID 43 (D): HA 4.534 4.534 4.542 -0.008 RESID 43 (D): CA 54.327 54.327 56.302 -1.975 RESID 43 (D): CB 41.138 41.138 41.414 -0.276 RESID 43 (D): H 8.332 8.332 8.344 -0.012 RESID 44 (T): N 113.734 113.734 112.491 1.243 RESID 44 (T): HA 4.184 4.184 4.513 -0.329 RESID 44 (T): CA 61.564 61.564 61.327 0.237 RESID 44 (T): CB 69.719 69.719 70.457 -0.738 RESID 44 (T): H 7.950 7.950 7.637 0.313 RESID 45 (E): N 122.650 122.650 120.559 2.091 RESID 45 (E): HA 4.163 4.163 4.011 0.152 RESID 45 (E): CA 56.427 56.427 57.374 -0.947 RESID 45 (E): CB 30.177 30.177 28.593 1.584 RESID 45 (E): H 8.289 8.289 8.675 -0.386 RESID 46 (E): N 121.892 121.892 118.284 3.608 RESID 46 (E): HA 4.145 4.145 4.271 -0.126 RESID 46 (E): CA 56.355 56.355 56.118 0.237 RESID 46 (E): CB 30.442 30.442 30.416 0.026 RESID 46 (E): H 8.192 8.192 8.078 0.114 N HA C CA CB H RESID -2 (S): 1.521 -0.045 ----- -0.787 -0.776 0.818 RESID -1 (M): 2.110 0.239 ----- -0.850 0.469 0.398 RESID 0 (G): 0.098 ----- ----- 0.438 ----- -0.017 RESID 1 (N): -3.077 -0.270 ----- -0.416 -1.145 -0.218 RESID 2 (S): -2.619 -0.241 ----- 0.302 -0.969 -0.320 RESID 3 (S): 0.982 -0.178 ----- -0.156 0.235 -0.030 RESID 4 (K): 1.624 -0.310 ----- 1.152 -2.171 0.747 RESID 5 (G): -1.280 ----- ----- -0.068 ----- -0.303 RESID 6 (V): -9.132 0.220 ----- -0.329 0.905 -0.313 RESID 7 (Y): -2.926 -0.969 ----- 1.217 -1.227 0.546 RESID 8 (Y): -0.472 0.217 ----- -0.524 -1.381 -0.745 RESID 9 (R): 0.236 0.062 ----- 0.188 0.629 0.614 RESID 10 (N): -0.827 0.180 ----- -1.617 -1.919 -0.142 RESID 11 (E): 0.503 -0.081 ----- -0.392 0.174 0.065 RESID 12 (E): -1.975 0.034 ----- -0.037 -0.352 -1.034 RESID 13 (G): -0.046 ----- ----- 0.120 ----- -0.129 RESID 14 (Q): 1.794 -0.115 ----- 0.201 -0.424 -0.156 RESID 15 (T): -1.805 -0.072 ----- 0.072 1.921 -0.026 RESID 16 (W): -4.025 0.009 ----- 0.530 -0.117 0.054 RESID 17 (S): -0.225 -0.186 ----- -0.425 0.682 -0.126 RESID 18 (G): ----- ----- ----- 0.046 ----- ----- RESID 19 (V): -2.179 -0.477 ----- -0.480 0.541 -0.792 RESID 20 (G): -3.495 ----- ----- -1.309 ----- -0.150 RESID 21 (R): -4.575 -0.929 ----- 2.197 ----- -1.638 RESID 22 (Q): 0.824 -0.661 ----- 0.478 -1.765 -1.968 RESID 23 (P): ----- 0.278 ----- -1.098 0.351 ----- RESID 24 (R): 3.997 -0.399 ----- -0.362 -0.636 0.497 RESID 25 (W): -2.797 -0.345 ----- 1.107 -0.769 -0.142 RESID 26 (L): 1.751 -0.613 ----- -1.045 -0.439 -1.157 RESID 27 (K): -0.236 -0.430 ----- -0.046 -0.622 0.003 RESID 28 (E): -2.151 -0.348 ----- 0.390 0.091 0.354 RESID 29 (A): 2.232 0.030 ----- 0.757 -0.365 -0.619 RESID 30 (L): -1.885 -0.483 ----- -0.535 -2.352 0.108 RESID 31 (L): 7.097 -0.197 ----- 0.494 0.660 -0.178 RESID 32 (N): -1.017 0.097 ----- -0.878 0.287 -0.062 RESID 33 (G): -1.372 ----- ----- 0.763 ----- -0.112 RESID 34 (M): 3.562 -0.505 ----- 0.928 -3.269 0.217 RESID 35 (K): -3.769 0.197 ----- -2.381 1.797 -0.441 RESID 36 (K): 1.731 0.628 ----- 2.684 0.508 0.219 RESID 37 (E): -4.540 -0.048 ----- 0.863 0.017 0.442 RESID 38 (D): 0.619 0.088 ----- -0.446 -1.315 0.015 RESID 39 (F): 2.951 -0.245 ----- 2.281 2.596 0.875 RESID 40 (L): -0.989 -0.339 ----- 2.033 1.197 -0.494 RESID 41 (V): -0.566 -0.374 ----- 1.373 0.136 0.557 RESID 42 (K): -3.809 0.313 ----- -0.056 0.833 -0.152 RESID 43 (D): 4.289 -0.008 ----- -1.975 -0.276 -0.012 RESID 44 (T): 1.243 -0.329 ----- 0.237 -0.738 0.313 RESID 45 (E): 2.091 0.152 ----- -0.947 1.584 -0.386 RESID 46 (E): 3.608 -0.126 ----- 0.237 0.026 0.114 DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 48 Average Difference: 0.134 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 56 Average Difference: 0.142 +/- 0.448 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: 1.041 ppm Count: 50 Average Difference: -0.052 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 43 Average Difference: 0.106 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 48 Average Difference: 0.100 +/- 0.567 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 126.919 -6.074 RESID -3 (H): HA 4.532 4.532 4.577 -0.045 RESID -3 (H): CA 55.523 55.523 55.254 0.269 RESID -3 (H): CB 29.612 29.612 32.821 -3.209 RESID -3 (H): H 8.599 8.599 8.157 0.442 RESID -2 (S): N 117.754 117.754 121.341 -3.587 RESID -2 (S): HA 4.295 4.295 4.120 0.175 RESID -2 (S): CA 58.301 58.301 60.312 -2.011 RESID -2 (S): CB 63.759 63.759 63.504 0.255 RESID -2 (S): H 8.407 8.407 8.324 0.083 RESID -1 (M): N 122.201 122.201 116.370 5.831 RESID -1 (M): HA 4.371 4.371 4.658 -0.287 RESID -1 (M): CA 55.513 55.513 54.807 0.706 RESID -1 (M): CB 32.610 32.610 34.467 -1.857 RESID -1 (M): H 8.467 8.467 7.493 0.974 RESID 0 (G): N 109.518 109.518 108.211 1.307 RESID 0 (G): CA 45.367 45.367 44.905 0.462 RESID 0 (G): H 8.303 8.303 8.306 -0.003 RESID 1 (N): N 118.803 118.803 121.848 -3.045 RESID 1 (N): HA 4.606 4.606 4.806 -0.200 RESID 1 (N): CA 53.256 53.256 52.701 0.555 RESID 1 (N): CB 38.894 38.894 39.768 -0.874 RESID 1 (N): H 8.275 8.275 8.417 -0.142 RESID 2 (S): N 115.840 115.840 117.170 -1.330 RESID 2 (S): HA 4.310 4.310 4.511 -0.201 RESID 2 (S): CA 58.559 58.559 58.548 0.011 RESID 2 (S): CB 63.659 63.659 63.764 -0.105 RESID 2 (S): H 8.224 8.224 8.567 -0.343 RESID 3 (S): N 117.557 117.557 118.465 -0.908 RESID 3 (S): HA 4.304 4.304 4.285 0.019 RESID 3 (S): CA 58.541 58.541 58.898 -0.357 RESID 3 (S): CB 63.661 63.661 64.197 -0.536 RESID 3 (S): H 8.228 8.228 7.931 0.297 RESID 4 (K): N 122.301 122.301 122.181 0.120 RESID 4 (K): HA 4.181 4.181 4.066 0.115 RESID 4 (K): CA 56.483 56.483 56.483 0.000 RESID 4 (K): CB 32.782 32.782 32.193 0.589 RESID 4 (K): H 8.192 8.192 8.134 0.058 RESID 5 (G): N 109.122 109.122 106.762 2.360 RESID 5 (G): CA 45.543 45.543 45.038 0.506 RESID 5 (G): H 8.275 8.275 8.174 0.101 RESID 6 (V): N 117.135 117.135 119.797 -2.662 RESID 6 (V): HA 4.415 4.415 4.265 0.150 RESID 6 (V): CA 60.773 60.773 59.535 1.238 RESID 6 (V): CB 33.830 33.830 34.085 -0.255 RESID 6 (V): H 7.522 7.522 7.300 0.222 RESID 7 (Y): N 120.317 120.317 117.273 3.044 RESID 7 (Y): HA 4.381 4.381 5.324 -0.943 RESID 7 (Y): CA 56.492 56.492 56.249 0.243 RESID 7 (Y): CB 39.131 39.131 40.990 -1.859 RESID 7 (Y): H 7.929 7.929 8.439 -0.510 RESID 8 (Y): N 117.105 117.105 123.959 -6.854 RESID 8 (Y): HA 5.326 5.326 5.212 0.114 RESID 8 (Y): CA 56.891 56.891 59.166 -2.275 RESID 8 (Y): CB 41.298 41.298 40.167 1.131 RESID 8 (Y): H 8.646 8.646 9.670 -1.024 RESID 9 (R): N 122.698 122.698 123.813 -1.115 RESID 9 (R): HA 5.549 5.549 5.376 0.173 RESID 9 (R): CA 54.797 54.797 53.962 0.835 RESID 9 (R): CB 35.578 35.578 34.900 0.678 RESID 9 (R): H 9.373 9.373 8.251 1.122 RESID 10 (N): N 122.244 122.244 119.126 3.118 RESID 10 (N): HA 4.952 4.952 4.652 0.300 RESID 10 (N): CA 49.964 49.964 51.585 -1.621 RESID 10 (N): CB 38.555 38.555 40.449 -1.893 RESID 10 (N): H 7.651 7.651 7.707 -0.056 RESID 11 (E): N 118.795 118.795 119.137 -0.342 RESID 11 (E): HA 3.922 3.922 3.989 -0.067 RESID 11 (E): CA 58.786 58.786 58.962 -0.176 RESID 11 (E): CB 28.995 28.995 28.624 0.371 RESID 11 (E): H 8.889 8.889 8.461 0.428 RESID 12 (E): N 116.576 116.576 118.492 -1.916 RESID 12 (E): HA 4.122 4.122 4.073 0.049 RESID 12 (E): CA 56.230 56.230 56.261 -0.031 RESID 12 (E): CB 29.389 29.389 29.608 -0.219 RESID 12 (E): H 7.280 7.280 8.236 -0.956 RESID 13 (G): N 106.901 106.901 107.087 -0.186 RESID 13 (G): CA 45.135 45.135 45.160 -0.025 RESID 13 (G): H 7.732 7.732 7.559 0.173 RESID 14 (Q): N 121.137 121.137 119.490 1.647 RESID 14 (Q): HA 4.126 4.126 4.439 -0.313 RESID 14 (Q): CA 56.109 56.109 56.557 -0.448 RESID 14 (Q): CB 28.095 28.095 28.960 -0.865 RESID 14 (Q): H 7.737 7.737 7.777 -0.040 RESID 15 (T): N 109.710 109.710 110.238 -0.528 RESID 15 (T): HA 5.829 5.829 6.032 -0.203 RESID 15 (T): CA 60.280 60.280 60.451 -0.171 RESID 15 (T): CB 73.126 73.126 71.495 1.631 RESID 15 (T): H 8.351 8.351 8.410 -0.059 RESID 16 (W): N 122.132 122.132 124.929 -2.797 RESID 16 (W): HA 5.275 5.275 5.155 0.120 RESID 16 (W): CA 56.638 56.638 56.262 0.376 RESID 16 (W): CB 32.266 32.266 31.942 0.324 RESID 16 (W): H 9.480 9.480 9.132 0.348 RESID 17 (S): N 124.023 124.023 123.615 0.408 RESID 17 (S): HA 4.231 4.231 4.654 -0.423 RESID 17 (S): CA 59.522 59.522 59.826 -0.304 RESID 17 (S): CB 64.161 64.161 63.663 0.498 RESID 17 (S): H 8.802 8.802 9.136 -0.334 RESID 18 (G): CA 44.228 44.228 44.220 0.008 RESID 19 (V): N 117.282 117.282 115.042 2.240 RESID 19 (V): HA 3.799 3.799 4.556 -0.757 RESID 19 (V): CA 60.724 60.724 59.455 1.270 RESID 19 (V): CB 34.256 34.256 33.149 1.107 RESID 19 (V): H 6.540 6.540 7.252 -0.712 RESID 20 (G): N 111.415 111.415 109.926 1.489 RESID 20 (G): CA 44.618 44.618 45.360 -0.742 RESID 20 (G): H 8.348 8.348 8.681 -0.333 RESID 21 (R): N 118.607 118.607 120.637 -2.030 RESID 21 (R): HA 3.598 3.598 3.929 -0.331 RESID 21 (R): CA 57.420 57.420 57.252 0.168 RESID 21 (R): H 6.840 6.840 8.540 -1.700 RESID 22 (Q): N 119.299 119.299 117.389 1.910 RESID 22 (Q): HA 2.702 2.702 3.624 -0.922 RESID 22 (Q): CA 52.780 52.780 52.463 0.317 RESID 22 (Q): CB 27.170 27.170 29.916 -2.746 RESID 22 (Q): H 6.214 6.214 8.053 -1.839 RESID 23 (P): HA 4.387 4.387 4.228 0.159 RESID 23 (P): CA 60.514 60.514 61.856 -1.342 RESID 23 (P): CB 32.182 32.182 32.224 -0.042 RESID 24 (R): N 123.469 123.469 119.860 3.609 RESID 24 (R): HA 3.482 3.482 3.936 -0.454 RESID 24 (R): CA 59.864 59.864 58.802 1.062 RESID 24 (R): CB 29.478 29.478 29.628 -0.149 RESID 24 (R): H 9.154 9.154 8.669 0.485 RESID 25 (W): N 113.687 113.687 116.848 -3.161 RESID 25 (W): HA 4.094 4.094 4.614 -0.520 RESID 25 (W): CA 58.573 58.573 55.886 2.687 RESID 25 (W): CB 27.025 27.025 28.095 -1.070 RESID 25 (W): H 7.813 7.813 7.258 0.555 RESID 26 (L): N 125.176 125.176 124.341 0.835 RESID 26 (L): HA 3.284 3.284 3.766 -0.482 RESID 26 (L): CA 56.386 56.386 57.842 -1.456 RESID 26 (L): CB 40.308 40.308 40.871 -0.563 RESID 26 (L): H 5.622 5.622 7.279 -1.657 RESID 27 (K): N 119.347 119.347 116.882 2.465 RESID 27 (K): HA 3.466 3.466 3.936 -0.470 RESID 27 (K): CA 59.677 59.677 59.392 0.285 RESID 27 (K): CB 31.577 31.577 31.593 -0.016 RESID 27 (K): H 7.264 7.264 7.478 -0.214 RESID 28 (E): N 116.166 116.166 120.130 -3.964 RESID 28 (E): HA 3.738 3.738 4.052 -0.314 RESID 28 (E): CA 59.145 59.145 58.999 0.146 RESID 28 (E): CB 29.180 29.180 29.099 0.081 RESID 28 (E): H 8.355 8.355 7.780 0.575 RESID 29 (A): N 122.540 122.540 121.112 1.428 RESID 29 (A): HA 4.187 4.187 4.147 0.040 RESID 29 (A): CA 55.364 55.364 54.653 0.711 RESID 29 (A): CB 18.505 18.505 18.442 0.063 RESID 29 (A): H 7.220 7.220 7.906 -0.686 RESID 30 (L): N 119.110 119.110 120.494 -1.384 RESID 30 (L): HA 4.217 4.217 4.683 -0.466 RESID 30 (L): CA 57.252 57.252 57.652 -0.400 RESID 30 (L): CB 40.193 40.193 42.679 -2.486 RESID 30 (L): H 8.143 8.143 7.899 0.244 RESID 31 (L): N 121.655 121.655 115.529 6.126 RESID 31 (L): HA 4.042 4.042 4.216 -0.174 RESID 31 (L): CA 57.247 57.247 56.744 0.503 RESID 31 (L): CB 41.660 41.660 41.010 0.650 RESID 31 (L): H 7.754 7.754 8.329 -0.575 RESID 32 (N): N 116.379 116.379 118.042 -1.663 RESID 32 (N): HA 4.746 4.746 4.615 0.131 RESID 32 (N): CA 53.052 53.052 54.026 -0.974 RESID 32 (N): CB 39.237 39.237 39.382 -0.145 RESID 32 (N): H 7.475 7.475 7.888 -0.413 RESID 33 (G): N 106.130 106.130 107.789 -1.659 RESID 33 (G): CA 45.811 45.811 44.898 0.913 RESID 33 (G): H 7.674 7.674 7.847 -0.173 RESID 34 (M): N 118.621 118.621 115.178 3.443 RESID 34 (M): HA 4.527 4.527 4.935 -0.408 RESID 34 (M): CA 55.077 55.077 54.375 0.702 RESID 34 (M): CB 32.646 32.646 35.963 -3.317 RESID 34 (M): H 7.731 7.731 7.498 0.233 RESID 35 (K): N 117.415 117.415 121.104 -3.689 RESID 35 (K): HA 4.673 4.673 4.510 0.163 RESID 35 (K): CA 54.117 54.117 55.875 -1.758 RESID 35 (K): CB 34.837 34.837 33.284 1.553 RESID 35 (K): H 8.594 8.594 8.294 0.300 RESID 36 (K): N 122.938 122.938 120.743 2.195 RESID 36 (K): HA 3.816 3.816 2.980 0.836 RESID 36 (K): CA 61.319 61.319 58.758 2.561 RESID 36 (K): CB 32.233 32.233 31.443 0.790 RESID 36 (K): H 9.050 9.050 8.698 0.352 RESID 37 (E): N 114.163 114.163 119.263 -5.100 RESID 37 (E): HA 4.049 4.049 4.182 -0.133 RESID 37 (E): CA 59.738 59.738 58.991 0.747 RESID 37 (E): CB 28.530 28.530 28.732 -0.202 RESID 37 (E): H 9.129 9.129 8.600 0.529 RESID 38 (D): N 119.868 119.868 119.136 0.732 RESID 38 (D): HA 4.202 4.202 4.417 -0.215 RESID 38 (D): CA 56.900 56.900 57.127 -0.227 RESID 38 (D): CB 40.180 40.180 41.377 -1.198 RESID 38 (D): H 7.829 7.829 7.815 0.014 RESID 39 (F): N 116.115 116.115 112.178 3.937 RESID 39 (F): HA 4.745 4.745 4.938 -0.193 RESID 39 (F): CA 57.464 57.464 54.888 2.576 RESID 39 (F): CB 40.396 40.396 37.917 2.479 RESID 39 (F): H 7.909 7.909 6.957 0.952 RESID 40 (L): N 122.224 122.224 124.144 -1.920 RESID 40 (L): HA 3.896 3.896 4.251 -0.355 RESID 40 (L): CA 56.197 56.197 54.921 1.276 RESID 40 (L): CB 43.590 43.590 42.005 1.585 RESID 40 (L): H 6.974 6.974 7.371 -0.397 RESID 41 (V): N 127.077 127.077 125.296 1.781 RESID 41 (V): HA 3.862 3.862 4.320 -0.458 RESID 41 (V): CA 61.739 61.739 60.767 0.972 RESID 41 (V): CB 33.333 33.333 34.370 -1.037 RESID 41 (V): H 8.648 8.648 8.160 0.488 RESID 42 (K): N 123.896 123.896 121.589 2.307 RESID 42 (K): HA 4.387 4.387 4.527 -0.140 RESID 42 (K): CA 55.341 55.341 54.589 0.752 RESID 42 (K): CB 33.813 33.813 34.492 -0.680 RESID 42 (K): H 8.077 8.077 8.475 -0.398 RESID 43 (D): N 122.944 122.944 120.021 2.923 RESID 43 (D): HA 4.534 4.534 4.500 0.034 RESID 43 (D): CA 54.327 54.327 56.974 -2.647 RESID 43 (D): CB 41.138 41.138 41.236 -0.098 RESID 43 (D): H 8.332 8.332 8.454 -0.122 RESID 44 (T): N 113.734 113.734 115.048 -1.314 RESID 44 (T): HA 4.184 4.184 4.488 -0.304 RESID 44 (T): CA 61.564 61.564 62.049 -0.485 RESID 44 (T): CB 69.719 69.719 70.189 -0.470 RESID 44 (T): H 7.950 7.950 7.987 -0.037 RESID 45 (E): N 122.650 122.650 121.896 0.754 RESID 45 (E): HA 4.163 4.163 3.918 0.245 RESID 45 (E): CA 56.427 56.427 56.915 -0.488 RESID 45 (E): CB 30.177 30.177 28.390 1.787 RESID 45 (E): H 8.289 8.289 8.979 -0.690 RESID 46 (E): N 121.892 121.892 118.960 2.932 RESID 46 (E): HA 4.145 4.145 4.462 -0.317 RESID 46 (E): CA 56.355 56.355 56.062 0.293 RESID 46 (E): CB 30.442 30.442 30.360 0.082 RESID 46 (E): H 8.192 8.192 8.291 -0.099 N HA C CA CB H RESID -2 (S): -3.587 0.175 ----- -2.011 0.255 0.083 RESID -1 (M): 5.831 -0.287 ----- 0.706 -1.857 0.974 RESID 0 (G): 1.307 ----- ----- 0.462 ----- -0.003 RESID 1 (N): -3.045 -0.200 ----- 0.555 -0.874 -0.142 RESID 2 (S): -1.330 -0.201 ----- 0.011 -0.105 -0.343 RESID 3 (S): -0.908 0.019 ----- -0.357 -0.536 0.297 RESID 4 (K): 0.120 0.115 ----- 0.000 0.589 0.058 RESID 5 (G): 2.360 ----- ----- 0.506 ----- 0.101 RESID 6 (V): -2.662 0.150 ----- 1.238 -0.255 0.222 RESID 7 (Y): 3.044 -0.943 ----- 0.243 -1.859 -0.510 RESID 8 (Y): -6.854 0.114 ----- -2.275 1.131 -1.024 RESID 9 (R): -1.115 0.173 ----- 0.835 0.678 1.122 RESID 10 (N): 3.118 0.300 ----- -1.621 -1.893 -0.056 RESID 11 (E): -0.342 -0.067 ----- -0.176 0.371 0.428 RESID 12 (E): -1.916 0.049 ----- -0.031 -0.219 -0.956 RESID 13 (G): -0.186 ----- ----- -0.025 ----- 0.173 RESID 14 (Q): 1.647 -0.313 ----- -0.448 -0.865 -0.040 RESID 15 (T): -0.528 -0.203 ----- -0.171 1.631 -0.059 RESID 16 (W): -2.797 0.120 ----- 0.376 0.324 0.348 RESID 17 (S): 0.408 -0.423 ----- -0.304 0.498 -0.334 RESID 18 (G): ----- ----- ----- 0.008 ----- ----- RESID 19 (V): 2.240 -0.757 ----- 1.270 1.107 -0.712 RESID 20 (G): 1.489 ----- ----- -0.742 ----- -0.333 RESID 21 (R): -2.030 -0.331 ----- 0.168 ----- -1.700 RESID 22 (Q): 1.910 -0.922 ----- 0.317 -2.746 -1.839 RESID 23 (P): ----- 0.159 ----- -1.342 -0.042 ----- RESID 24 (R): 3.609 -0.454 ----- 1.062 -0.149 0.485 RESID 25 (W): -3.161 -0.520 ----- 2.687 -1.070 0.555 RESID 26 (L): 0.835 -0.482 ----- -1.456 -0.563 -1.657 RESID 27 (K): 2.465 -0.470 ----- 0.285 -0.016 -0.214 RESID 28 (E): -3.964 -0.314 ----- 0.146 0.081 0.575 RESID 29 (A): 1.428 0.040 ----- 0.711 0.063 -0.686 RESID 30 (L): -1.384 -0.466 ----- -0.400 -2.486 0.244 RESID 31 (L): 6.126 -0.174 ----- 0.503 0.650 -0.575 RESID 32 (N): -1.663 0.131 ----- -0.974 -0.145 -0.413 RESID 33 (G): -1.659 ----- ----- 0.913 ----- -0.173 RESID 34 (M): 3.443 -0.408 ----- 0.702 -3.317 0.233 RESID 35 (K): -3.689 0.163 ----- -1.758 1.553 0.300 RESID 36 (K): 2.195 0.836 ----- 2.561 0.790 0.352 RESID 37 (E): -5.100 -0.133 ----- 0.747 -0.202 0.529 RESID 38 (D): 0.732 -0.215 ----- -0.227 -1.198 0.014 RESID 39 (F): 3.937 -0.193 ----- 2.576 2.479 0.952 RESID 40 (L): -1.920 -0.355 ----- 1.276 1.585 -0.397 RESID 41 (V): 1.781 -0.458 ----- 0.972 -1.037 0.488 RESID 42 (K): 2.307 -0.140 ----- 0.752 -0.680 -0.398 RESID 43 (D): 2.923 0.034 ----- -2.647 -0.098 -0.122 RESID 44 (T): -1.314 -0.304 ----- -0.485 -0.470 -0.037 RESID 45 (E): 0.754 0.245 ----- -0.488 1.787 -0.690 RESID 46 (E): 2.932 -0.317 ----- 0.293 0.082 -0.099 DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 48 Average Difference: -0.036 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 56 Average Difference: 0.139 +/- 0.461 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: 1.110 ppm Count: 50 Average Difference: -0.104 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 43 Average Difference: 0.238 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 48 Average Difference: 0.095 +/- 0.637 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 110.828 10.017 RESID -3 (H): HA 4.532 4.532 4.399 0.133 RESID -3 (H): CA 55.523 55.523 57.168 -1.645 RESID -3 (H): CB 29.612 29.612 26.865 2.747 RESID -3 (H): H 8.599 8.599 8.638 -0.039 RESID -2 (S): N 117.754 117.754 115.255 2.499 RESID -2 (S): HA 4.295 4.295 4.491 -0.196 RESID -2 (S): CA 58.301 58.301 58.896 -0.595 RESID -2 (S): CB 63.759 63.759 64.965 -1.206 RESID -2 (S): H 8.407 8.407 7.450 0.957 RESID -1 (M): N 122.201 122.201 119.252 2.949 RESID -1 (M): HA 4.371 4.371 4.164 0.207 RESID -1 (M): CA 55.513 55.513 56.594 -1.081 RESID -1 (M): CB 32.610 32.610 31.922 0.688 RESID -1 (M): H 8.467 8.467 7.816 0.651 RESID 0 (G): N 109.518 109.518 110.028 -0.510 RESID 0 (G): CA 45.367 45.367 44.655 0.712 RESID 0 (G): H 8.303 8.303 8.450 -0.147 RESID 1 (N): N 118.803 118.803 121.807 -3.004 RESID 1 (N): HA 4.606 4.606 4.902 -0.296 RESID 1 (N): CA 53.256 53.256 52.884 0.372 RESID 1 (N): CB 38.894 38.894 40.537 -1.643 RESID 1 (N): H 8.275 8.275 8.385 -0.110 RESID 2 (S): N 115.840 115.840 116.911 -1.071 RESID 2 (S): HA 4.310 4.310 4.513 -0.203 RESID 2 (S): CA 58.559 58.559 58.705 -0.146 RESID 2 (S): CB 63.659 63.659 64.135 -0.476 RESID 2 (S): H 8.224 8.224 8.553 -0.329 RESID 3 (S): N 117.557 117.557 118.726 -1.169 RESID 3 (S): HA 4.304 4.304 4.565 -0.261 RESID 3 (S): CA 58.541 58.541 58.790 -0.249 RESID 3 (S): CB 63.661 63.661 62.587 1.074 RESID 3 (S): H 8.228 8.228 8.379 -0.151 RESID 4 (K): N 122.301 122.301 120.433 1.868 RESID 4 (K): HA 4.181 4.181 4.487 -0.306 RESID 4 (K): CA 56.483 56.483 55.596 0.887 RESID 4 (K): CB 32.782 32.782 35.910 -3.128 RESID 4 (K): H 8.192 8.192 7.469 0.723 RESID 5 (G): N 109.122 109.122 109.931 -0.809 RESID 5 (G): CA 45.543 45.543 45.495 0.048 RESID 5 (G): H 8.275 8.275 8.478 -0.203 RESID 6 (V): N 117.135 117.135 125.777 -8.642 RESID 6 (V): HA 4.415 4.415 4.111 0.304 RESID 6 (V): CA 60.773 60.773 60.198 0.575 RESID 6 (V): CB 33.830 33.830 33.660 0.171 RESID 6 (V): H 7.522 7.522 7.636 -0.114 RESID 7 (Y): N 120.317 120.317 124.092 -3.775 RESID 7 (Y): HA 4.381 4.381 5.280 -0.899 RESID 7 (Y): CA 56.492 56.492 54.998 1.494 RESID 7 (Y): CB 39.131 39.131 40.089 -0.958 RESID 7 (Y): H 7.929 7.929 8.283 -0.354 RESID 8 (Y): N 117.105 117.105 119.719 -2.614 RESID 8 (Y): HA 5.326 5.326 5.003 0.323 RESID 8 (Y): CA 56.891 56.891 58.846 -1.955 RESID 8 (Y): CB 41.298 41.298 40.340 0.958 RESID 8 (Y): H 8.646 8.646 9.463 -0.817 RESID 9 (R): N 122.698 122.698 125.682 -2.984 RESID 9 (R): HA 5.549 5.549 5.369 0.180 RESID 9 (R): CA 54.797 54.797 54.446 0.351 RESID 9 (R): CB 35.578 35.578 34.010 1.568 RESID 9 (R): H 9.373 9.373 9.004 0.369 RESID 10 (N): N 122.244 122.244 123.472 -1.228 RESID 10 (N): HA 4.952 4.952 4.633 0.319 RESID 10 (N): CA 49.964 49.964 51.166 -1.202 RESID 10 (N): CB 38.555 38.555 40.769 -2.214 RESID 10 (N): H 7.651 7.651 7.713 -0.062 RESID 11 (E): N 118.795 118.795 118.779 0.016 RESID 11 (E): HA 3.922 3.922 3.974 -0.052 RESID 11 (E): CA 58.786 58.786 59.028 -0.242 RESID 11 (E): CB 28.995 28.995 28.338 0.657 RESID 11 (E): H 8.889 8.889 8.667 0.222 RESID 12 (E): N 116.576 116.576 119.160 -2.584 RESID 12 (E): HA 4.122 4.122 4.058 0.064 RESID 12 (E): CA 56.230 56.230 56.386 -0.156 RESID 12 (E): CB 29.389 29.389 29.978 -0.589 RESID 12 (E): H 7.280 7.280 8.184 -0.904 RESID 13 (G): N 106.901 106.901 107.230 -0.329 RESID 13 (G): CA 45.135 45.135 44.827 0.308 RESID 13 (G): H 7.732 7.732 7.838 -0.106 RESID 14 (Q): N 121.137 121.137 119.771 1.366 RESID 14 (Q): HA 4.126 4.126 4.236 -0.110 RESID 14 (Q): CA 56.109 56.109 55.841 0.268 RESID 14 (Q): CB 28.095 28.095 28.742 -0.647 RESID 14 (Q): H 7.737 7.737 7.898 -0.161 RESID 15 (T): N 109.710 109.710 112.452 -2.742 RESID 15 (T): HA 5.829 5.829 5.809 0.020 RESID 15 (T): CA 60.280 60.280 60.215 0.065 RESID 15 (T): CB 73.126 73.126 70.560 2.566 RESID 15 (T): H 8.351 8.351 8.365 -0.014 RESID 16 (W): N 122.132 122.132 127.797 -5.665 RESID 16 (W): HA 5.275 5.275 5.264 0.011 RESID 16 (W): CA 56.638 56.638 55.706 0.932 RESID 16 (W): CB 32.266 32.266 31.797 0.469 RESID 16 (W): H 9.480 9.480 9.542 -0.062 RESID 17 (S): N 124.023 124.023 124.762 -0.739 RESID 17 (S): HA 4.231 4.231 4.291 -0.060 RESID 17 (S): CA 59.522 59.522 60.502 -0.980 RESID 17 (S): CB 64.161 64.161 63.466 0.695 RESID 17 (S): H 8.802 8.802 9.082 -0.280 RESID 18 (G): CA 44.228 44.228 44.125 0.103 RESID 19 (V): N 117.282 117.282 114.335 2.947 RESID 19 (V): HA 3.799 3.799 4.583 -0.784 RESID 19 (V): CA 60.724 60.724 59.626 1.098 RESID 19 (V): CB 34.256 34.256 33.898 0.358 RESID 19 (V): H 6.540 6.540 7.557 -1.017 RESID 20 (G): N 111.415 111.415 112.399 -0.984 RESID 20 (G): CA 44.618 44.618 46.145 -1.528 RESID 20 (G): H 8.348 8.348 8.687 -0.339 RESID 21 (R): N 118.607 118.607 123.225 -4.618 RESID 21 (R): HA 3.598 3.598 4.652 -1.054 RESID 21 (R): CA 57.420 57.420 54.478 2.942 RESID 21 (R): H 6.840 6.840 8.776 -1.936 RESID 22 (Q): N 119.299 119.299 118.040 1.259 RESID 22 (Q): HA 2.702 2.702 3.631 -0.929 RESID 22 (Q): CA 52.780 52.780 52.266 0.514 RESID 22 (Q): CB 27.170 27.170 28.783 -1.613 RESID 22 (Q): H 6.214 6.214 8.290 -2.076 RESID 23 (P): HA 4.387 4.387 4.210 0.177 RESID 23 (P): CA 60.514 60.514 61.983 -1.469 RESID 23 (P): CB 32.182 32.182 32.172 0.010 RESID 24 (R): N 123.469 123.469 119.291 4.178 RESID 24 (R): HA 3.482 3.482 3.897 -0.415 RESID 24 (R): CA 59.864 59.864 59.531 0.333 RESID 24 (R): CB 29.478 29.478 29.480 -0.002 RESID 24 (R): H 9.154 9.154 8.679 0.475 RESID 25 (W): N 113.687 113.687 118.273 -4.586 RESID 25 (W): HA 4.094 4.094 4.376 -0.282 RESID 25 (W): CA 58.573 58.573 57.338 1.235 RESID 25 (W): CB 27.025 27.025 27.972 -0.947 RESID 25 (W): H 7.813 7.813 7.810 0.003 RESID 26 (L): N 125.176 125.176 122.502 2.674 RESID 26 (L): HA 3.284 3.284 3.789 -0.505 RESID 26 (L): CA 56.386 56.386 57.655 -1.269 RESID 26 (L): CB 40.308 40.308 40.454 -0.146 RESID 26 (L): H 5.622 5.622 6.811 -1.189 RESID 27 (K): N 119.347 119.347 119.083 0.264 RESID 27 (K): HA 3.466 3.466 3.828 -0.362 RESID 27 (K): CA 59.677 59.677 59.577 0.100 RESID 27 (K): CB 31.577 31.577 32.159 -0.582 RESID 27 (K): H 7.264 7.264 7.420 -0.156 RESID 28 (E): N 116.166 116.166 118.590 -2.424 RESID 28 (E): HA 3.738 3.738 4.025 -0.287 RESID 28 (E): CA 59.145 59.145 58.869 0.276 RESID 28 (E): CB 29.180 29.180 29.015 0.165 RESID 28 (E): H 8.355 8.355 8.126 0.229 RESID 29 (A): N 122.540 122.540 121.236 1.304 RESID 29 (A): HA 4.187 4.187 4.087 0.100 RESID 29 (A): CA 55.364 55.364 54.788 0.576 RESID 29 (A): CB 18.505 18.505 18.620 -0.115 RESID 29 (A): H 7.220 7.220 8.049 -0.829 RESID 30 (L): N 119.110 119.110 120.762 -1.652 RESID 30 (L): HA 4.217 4.217 4.726 -0.509 RESID 30 (L): CA 57.252 57.252 58.067 -0.815 RESID 30 (L): CB 40.193 40.193 42.595 -2.402 RESID 30 (L): H 8.143 8.143 7.889 0.254 RESID 31 (L): N 121.655 121.655 113.927 7.728 RESID 31 (L): HA 4.042 4.042 4.245 -0.203 RESID 31 (L): CA 57.247 57.247 56.755 0.492 RESID 31 (L): CB 41.660 41.660 41.047 0.613 RESID 31 (L): H 7.754 7.754 8.112 -0.358 RESID 32 (N): N 116.379 116.379 117.438 -1.059 RESID 32 (N): HA 4.746 4.746 4.658 0.088 RESID 32 (N): CA 53.052 53.052 53.972 -0.921 RESID 32 (N): CB 39.237 39.237 39.236 0.001 RESID 32 (N): H 7.475 7.475 7.600 -0.125 RESID 33 (G): N 106.130 106.130 107.651 -1.521 RESID 33 (G): CA 45.811 45.811 44.991 0.820 RESID 33 (G): H 7.674 7.674 7.764 -0.090 RESID 34 (M): N 118.621 118.621 115.369 3.252 RESID 34 (M): HA 4.527 4.527 5.013 -0.486 RESID 34 (M): CA 55.077 55.077 54.439 0.638 RESID 34 (M): CB 32.646 32.646 36.068 -3.422 RESID 34 (M): H 7.731 7.731 7.549 0.182 RESID 35 (K): N 117.415 117.415 121.413 -3.998 RESID 35 (K): HA 4.673 4.673 4.433 0.240 RESID 35 (K): CA 54.117 54.117 56.347 -2.230 RESID 35 (K): CB 34.837 34.837 33.191 1.646 RESID 35 (K): H 8.594 8.594 8.839 -0.245 RESID 36 (K): N 122.938 122.938 121.463 1.475 RESID 36 (K): HA 3.816 3.816 3.227 0.589 RESID 36 (K): CA 61.319 61.319 58.875 2.444 RESID 36 (K): CB 32.233 32.233 31.407 0.827 RESID 36 (K): H 9.050 9.050 8.837 0.213 RESID 37 (E): N 114.163 114.163 118.336 -4.173 RESID 37 (E): HA 4.049 4.049 4.080 -0.031 RESID 37 (E): CA 59.738 59.738 58.779 0.959 RESID 37 (E): CB 28.530 28.530 28.531 -0.001 RESID 37 (E): H 9.129 9.129 8.689 0.440 RESID 38 (D): N 119.868 119.868 118.678 1.190 RESID 38 (D): HA 4.202 4.202 4.740 -0.538 RESID 38 (D): CA 56.900 56.900 56.373 0.527 RESID 38 (D): CB 40.180 40.180 41.209 -1.029 RESID 38 (D): H 7.829 7.829 7.740 0.089 RESID 39 (F): N 116.115 116.115 112.424 3.691 RESID 39 (F): HA 4.745 4.745 4.718 0.027 RESID 39 (F): CA 57.464 57.464 54.911 2.553 RESID 39 (F): CB 40.396 40.396 38.436 1.960 RESID 39 (F): H 7.909 7.909 7.013 0.896 RESID 40 (L): N 122.224 122.224 122.965 -0.741 RESID 40 (L): HA 3.896 3.896 4.382 -0.486 RESID 40 (L): CA 56.197 56.197 54.118 2.079 RESID 40 (L): CB 43.590 43.590 43.162 0.428 RESID 40 (L): H 6.974 6.974 7.489 -0.515 RESID 41 (V): N 127.077 127.077 125.656 1.421 RESID 41 (V): HA 3.862 3.862 4.442 -0.580 RESID 41 (V): CA 61.739 61.739 59.216 2.523 RESID 41 (V): CB 33.333 33.333 35.232 -1.899 RESID 41 (V): H 8.648 8.648 8.420 0.228 RESID 42 (K): N 123.896 123.896 125.764 -1.868 RESID 42 (K): HA 4.387 4.387 4.589 -0.202 RESID 42 (K): CA 55.341 55.341 53.931 1.410 RESID 42 (K): CB 33.813 33.813 34.609 -0.796 RESID 42 (K): H 8.077 8.077 8.047 0.030 RESID 43 (D): N 122.944 122.944 118.869 4.075 RESID 43 (D): HA 4.534 4.534 4.350 0.184 RESID 43 (D): CA 54.327 54.327 56.441 -2.114 RESID 43 (D): CB 41.138 41.138 41.329 -0.191 RESID 43 (D): H 8.332 8.332 8.211 0.121 RESID 44 (T): N 113.734 113.734 111.711 2.023 RESID 44 (T): HA 4.184 4.184 4.410 -0.226 RESID 44 (T): CA 61.564 61.564 61.727 -0.163 RESID 44 (T): CB 69.719 69.719 70.245 -0.526 RESID 44 (T): H 7.950 7.950 7.730 0.220 RESID 45 (E): N 122.650 122.650 120.448 2.202 RESID 45 (E): HA 4.163 4.163 4.050 0.113 RESID 45 (E): CA 56.427 56.427 57.189 -0.762 RESID 45 (E): CB 30.177 30.177 29.007 1.170 RESID 45 (E): H 8.289 8.289 8.609 -0.320 RESID 46 (E): N 121.892 121.892 118.050 3.842 RESID 46 (E): HA 4.145 4.145 4.419 -0.274 RESID 46 (E): CA 56.355 56.355 55.752 0.603 RESID 46 (E): CB 30.442 30.442 30.105 0.337 RESID 46 (E): H 8.192 8.192 8.333 -0.141 N HA C CA CB H RESID -2 (S): 2.499 -0.196 ----- -0.595 -1.206 0.957 RESID -1 (M): 2.949 0.207 ----- -1.081 0.688 0.651 RESID 0 (G): -0.510 ----- ----- 0.712 ----- -0.147 RESID 1 (N): -3.004 -0.296 ----- 0.372 -1.643 -0.110 RESID 2 (S): -1.071 -0.203 ----- -0.146 -0.476 -0.329 RESID 3 (S): -1.169 -0.261 ----- -0.249 1.074 -0.151 RESID 4 (K): 1.868 -0.306 ----- 0.887 -3.128 0.723 RESID 5 (G): -0.809 ----- ----- 0.048 ----- -0.203 RESID 6 (V): -8.642 0.304 ----- 0.575 0.171 -0.114 RESID 7 (Y): -3.775 -0.899 ----- 1.494 -0.958 -0.354 RESID 8 (Y): -2.614 0.323 ----- -1.955 0.958 -0.817 RESID 9 (R): -2.984 0.180 ----- 0.351 1.568 0.369 RESID 10 (N): -1.228 0.319 ----- -1.202 -2.214 -0.062 RESID 11 (E): 0.016 -0.052 ----- -0.242 0.657 0.222 RESID 12 (E): -2.584 0.064 ----- -0.156 -0.589 -0.904 RESID 13 (G): -0.329 ----- ----- 0.308 ----- -0.106 RESID 14 (Q): 1.366 -0.110 ----- 0.268 -0.647 -0.161 RESID 15 (T): -2.742 0.020 ----- 0.065 2.566 -0.014 RESID 16 (W): -5.665 0.011 ----- 0.932 0.469 -0.062 RESID 17 (S): -0.739 -0.060 ----- -0.980 0.695 -0.280 RESID 18 (G): ----- ----- ----- 0.103 ----- ----- RESID 19 (V): 2.947 -0.784 ----- 1.098 0.358 -1.017 RESID 20 (G): -0.984 ----- ----- -1.528 ----- -0.339 RESID 21 (R): -4.618 -1.054 ----- 2.942 ----- -1.936 RESID 22 (Q): 1.259 -0.929 ----- 0.514 -1.613 -2.076 RESID 23 (P): ----- 0.177 ----- -1.469 0.010 ----- RESID 24 (R): 4.178 -0.415 ----- 0.333 -0.002 0.475 RESID 25 (W): -4.586 -0.282 ----- 1.235 -0.947 0.003 RESID 26 (L): 2.674 -0.505 ----- -1.269 -0.146 -1.189 RESID 27 (K): 0.264 -0.362 ----- 0.100 -0.582 -0.156 RESID 28 (E): -2.424 -0.287 ----- 0.276 0.165 0.229 RESID 29 (A): 1.304 0.100 ----- 0.576 -0.115 -0.829 RESID 30 (L): -1.652 -0.509 ----- -0.815 -2.402 0.254 RESID 31 (L): 7.728 -0.203 ----- 0.492 0.613 -0.358 RESID 32 (N): -1.059 0.088 ----- -0.921 0.001 -0.125 RESID 33 (G): -1.521 ----- ----- 0.820 ----- -0.090 RESID 34 (M): 3.252 -0.486 ----- 0.638 -3.422 0.182 RESID 35 (K): -3.998 0.240 ----- -2.230 1.646 -0.245 RESID 36 (K): 1.475 0.589 ----- 2.444 0.827 0.213 RESID 37 (E): -4.173 -0.031 ----- 0.959 -0.001 0.440 RESID 38 (D): 1.190 -0.538 ----- 0.527 -1.029 0.089 RESID 39 (F): 3.691 0.027 ----- 2.553 1.960 0.896 RESID 40 (L): -0.741 -0.486 ----- 2.079 0.428 -0.515 RESID 41 (V): 1.421 -0.580 ----- 2.523 -1.899 0.228 RESID 42 (K): -1.868 -0.202 ----- 1.410 -0.796 0.030 RESID 43 (D): 4.075 0.184 ----- -2.114 -0.191 0.121 RESID 44 (T): 2.023 -0.226 ----- -0.163 -0.526 0.220 RESID 45 (E): 2.202 0.113 ----- -0.762 1.170 -0.320 RESID 46 (E): 3.842 -0.274 ----- 0.603 0.337 -0.141 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 48 Average Difference: 0.068 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 56 Average Difference: 0.168 +/- 0.472 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: 1.214 ppm Count: 50 Average Difference: -0.174 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 43 Average Difference: 0.126 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 48 Average Difference: 0.144 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 125.410 -4.565 RESID -3 (H): HA 4.532 4.532 4.607 -0.075 RESID -3 (H): CA 55.523 55.523 55.739 -0.216 RESID -3 (H): CB 29.612 29.612 31.563 -1.951 RESID -3 (H): H 8.599 8.599 8.435 0.164 RESID -2 (S): N 117.754 117.754 121.882 -4.128 RESID -2 (S): HA 4.295 4.295 4.315 -0.020 RESID -2 (S): CA 58.301 58.301 60.455 -2.154 RESID -2 (S): CB 63.759 63.759 63.843 -0.083 RESID -2 (S): H 8.407 8.407 8.564 -0.157 RESID -1 (M): N 122.201 122.201 114.016 8.185 RESID -1 (M): HA 4.371 4.371 4.664 -0.293 RESID -1 (M): CA 55.513 55.513 55.300 0.214 RESID -1 (M): CB 32.610 32.610 35.082 -2.472 RESID -1 (M): H 8.467 8.467 7.554 0.913 RESID 0 (G): N 109.518 109.518 107.444 2.074 RESID 0 (G): CA 45.367 45.367 45.072 0.295 RESID 0 (G): H 8.303 8.303 8.378 -0.075 RESID 1 (N): N 118.803 118.803 119.780 -0.977 RESID 1 (N): HA 4.606 4.606 4.843 -0.237 RESID 1 (N): CA 53.256 53.256 53.202 0.054 RESID 1 (N): CB 38.894 38.894 40.124 -1.230 RESID 1 (N): H 8.275 8.275 7.957 0.318 RESID 2 (S): N 115.840 115.840 115.788 0.052 RESID 2 (S): HA 4.310 4.310 4.448 -0.138 RESID 2 (S): CA 58.559 58.559 58.554 0.005 RESID 2 (S): CB 63.659 63.659 63.043 0.616 RESID 2 (S): H 8.224 8.224 8.145 0.079 RESID 3 (S): N 117.557 117.557 117.827 -0.270 RESID 3 (S): HA 4.304 4.304 4.278 0.026 RESID 3 (S): CA 58.541 58.541 58.694 -0.153 RESID 3 (S): CB 63.661 63.661 63.502 0.159 RESID 3 (S): H 8.228 8.228 7.566 0.662 RESID 4 (K): N 122.301 122.301 125.446 -3.145 RESID 4 (K): HA 4.181 4.181 4.179 0.002 RESID 4 (K): CA 56.483 56.483 56.780 -0.297 RESID 4 (K): CB 32.782 32.782 32.659 0.123 RESID 4 (K): H 8.192 8.192 8.141 0.051 RESID 5 (G): N 109.122 109.122 106.847 2.275 RESID 5 (G): CA 45.543 45.543 44.657 0.885 RESID 5 (G): H 8.275 8.275 8.436 -0.161 RESID 6 (V): N 117.135 117.135 119.743 -2.608 RESID 6 (V): HA 4.415 4.415 3.971 0.444 RESID 6 (V): CA 60.773 60.773 60.013 0.760 RESID 6 (V): CB 33.830 33.830 33.849 -0.019 RESID 6 (V): H 7.522 7.522 7.365 0.157 RESID 7 (Y): N 120.317 120.317 118.553 1.764 RESID 7 (Y): HA 4.381 4.381 5.486 -1.105 RESID 7 (Y): CA 56.492 56.492 55.839 0.653 RESID 7 (Y): CB 39.131 39.131 42.352 -3.221 RESID 7 (Y): H 7.929 7.929 8.661 -0.732 RESID 8 (Y): N 117.105 117.105 121.822 -4.717 RESID 8 (Y): HA 5.326 5.326 5.295 0.031 RESID 8 (Y): CA 56.891 56.891 58.461 -1.570 RESID 8 (Y): CB 41.298 41.298 39.891 1.407 RESID 8 (Y): H 8.646 8.646 9.421 -0.775 RESID 9 (R): N 122.698 122.698 125.167 -2.469 RESID 9 (R): HA 5.549 5.549 5.364 0.185 RESID 9 (R): CA 54.797 54.797 54.056 0.741 RESID 9 (R): CB 35.578 35.578 34.395 1.183 RESID 9 (R): H 9.373 9.373 8.334 1.039 RESID 10 (N): N 122.244 122.244 120.990 1.254 RESID 10 (N): HA 4.952 4.952 4.650 0.302 RESID 10 (N): CA 49.964 49.964 51.475 -1.511 RESID 10 (N): CB 38.555 38.555 40.819 -2.264 RESID 10 (N): H 7.651 7.651 7.736 -0.085 RESID 11 (E): N 118.795 118.795 119.654 -0.859 RESID 11 (E): HA 3.922 3.922 3.897 0.025 RESID 11 (E): CA 58.786 58.786 58.973 -0.187 RESID 11 (E): CB 28.995 28.995 28.709 0.286 RESID 11 (E): H 8.889 8.889 8.584 0.305 RESID 12 (E): N 116.576 116.576 119.076 -2.500 RESID 12 (E): HA 4.122 4.122 4.032 0.090 RESID 12 (E): CA 56.230 56.230 56.336 -0.106 RESID 12 (E): CB 29.389 29.389 29.886 -0.496 RESID 12 (E): H 7.280 7.280 8.104 -0.824 RESID 13 (G): N 106.901 106.901 107.303 -0.402 RESID 13 (G): CA 45.135 45.135 45.228 -0.093 RESID 13 (G): H 7.732 7.732 7.767 -0.035 RESID 14 (Q): N 121.137 121.137 118.864 2.273 RESID 14 (Q): HA 4.126 4.126 4.447 -0.321 RESID 14 (Q): CA 56.109 56.109 56.004 0.105 RESID 14 (Q): CB 28.095 28.095 28.871 -0.776 RESID 14 (Q): H 7.737 7.737 7.689 0.048 RESID 15 (T): N 109.710 109.710 110.601 -0.891 RESID 15 (T): HA 5.829 5.829 5.838 -0.009 RESID 15 (T): CA 60.280 60.280 60.738 -0.458 RESID 15 (T): CB 73.126 73.126 71.144 1.982 RESID 15 (T): H 8.351 8.351 8.409 -0.058 RESID 16 (W): N 122.132 122.132 127.262 -5.130 RESID 16 (W): HA 5.275 5.275 5.271 0.004 RESID 16 (W): CA 56.638 56.638 56.245 0.393 RESID 16 (W): CB 32.266 32.266 32.064 0.202 RESID 16 (W): H 9.480 9.480 9.020 0.460 RESID 17 (S): N 124.023 124.023 122.815 1.208 RESID 17 (S): HA 4.231 4.231 4.555 -0.324 RESID 17 (S): CA 59.522 59.522 60.340 -0.818 RESID 17 (S): CB 64.161 64.161 63.851 0.310 RESID 17 (S): H 8.802 8.802 9.017 -0.215 RESID 18 (G): CA 44.228 44.228 43.998 0.230 RESID 19 (V): N 117.282 117.282 121.323 -4.041 RESID 19 (V): HA 3.799 3.799 4.311 -0.512 RESID 19 (V): CA 60.724 60.724 61.499 -0.775 RESID 19 (V): CB 34.256 34.256 33.111 1.145 RESID 19 (V): H 6.540 6.540 7.650 -1.110 RESID 20 (G): N 111.415 111.415 111.580 -0.165 RESID 20 (G): CA 44.618 44.618 44.569 0.049 RESID 20 (G): H 8.348 8.348 8.604 -0.256 RESID 21 (R): N 118.607 118.607 119.360 -0.753 RESID 21 (R): HA 3.598 3.598 3.960 -0.362 RESID 21 (R): CA 57.420 57.420 57.360 0.060 RESID 21 (R): H 6.840 6.840 8.441 -1.601 RESID 22 (Q): N 119.299 119.299 116.880 2.419 RESID 22 (Q): HA 2.702 2.702 3.454 -0.752 RESID 22 (Q): CA 52.780 52.780 52.327 0.453 RESID 22 (Q): CB 27.170 27.170 29.820 -2.650 RESID 22 (Q): H 6.214 6.214 8.020 -1.806 RESID 23 (P): HA 4.387 4.387 4.137 0.250 RESID 23 (P): CA 60.514 60.514 61.721 -1.208 RESID 23 (P): CB 32.182 32.182 31.699 0.483 RESID 24 (R): N 123.469 123.469 120.275 3.194 RESID 24 (R): HA 3.482 3.482 3.912 -0.430 RESID 24 (R): CA 59.864 59.864 58.918 0.946 RESID 24 (R): CB 29.478 29.478 29.688 -0.210 RESID 24 (R): H 9.154 9.154 8.664 0.490 RESID 25 (W): N 113.687 113.687 117.008 -3.321 RESID 25 (W): HA 4.094 4.094 4.575 -0.481 RESID 25 (W): CA 58.573 58.573 55.929 2.644 RESID 25 (W): CB 27.025 27.025 28.224 -1.199 RESID 25 (W): H 7.813 7.813 7.170 0.643 RESID 26 (L): N 125.176 125.176 124.064 1.112 RESID 26 (L): HA 3.284 3.284 3.954 -0.670 RESID 26 (L): CA 56.386 56.386 57.888 -1.502 RESID 26 (L): CB 40.308 40.308 41.013 -0.705 RESID 26 (L): H 5.622 5.622 7.418 -1.796 RESID 27 (K): N 119.347 119.347 117.787 1.560 RESID 27 (K): HA 3.466 3.466 3.917 -0.451 RESID 27 (K): CA 59.677 59.677 59.390 0.287 RESID 27 (K): CB 31.577 31.577 31.677 -0.100 RESID 27 (K): H 7.264 7.264 7.617 -0.353 RESID 28 (E): N 116.166 116.166 119.941 -3.775 RESID 28 (E): HA 3.738 3.738 4.047 -0.309 RESID 28 (E): CA 59.145 59.145 58.998 0.147 RESID 28 (E): CB 29.180 29.180 28.945 0.235 RESID 28 (E): H 8.355 8.355 7.841 0.514 RESID 29 (A): N 122.540 122.540 120.236 2.304 RESID 29 (A): HA 4.187 4.187 4.179 0.008 RESID 29 (A): CA 55.364 55.364 54.450 0.914 RESID 29 (A): CB 18.505 18.505 18.827 -0.322 RESID 29 (A): H 7.220 7.220 7.539 -0.319 RESID 30 (L): N 119.110 119.110 121.093 -1.983 RESID 30 (L): HA 4.217 4.217 4.631 -0.414 RESID 30 (L): CA 57.252 57.252 57.861 -0.609 RESID 30 (L): CB 40.193 40.193 42.647 -2.454 RESID 30 (L): H 8.143 8.143 7.906 0.237 RESID 31 (L): N 121.655 121.655 117.127 4.528 RESID 31 (L): HA 4.042 4.042 4.117 -0.075 RESID 31 (L): CA 57.247 57.247 57.351 -0.104 RESID 31 (L): CB 41.660 41.660 41.161 0.499 RESID 31 (L): H 7.754 7.754 8.484 -0.730 RESID 32 (N): N 116.379 116.379 117.169 -0.790 RESID 32 (N): HA 4.746 4.746 4.597 0.149 RESID 32 (N): CA 53.052 53.052 53.804 -0.752 RESID 32 (N): CB 39.237 39.237 38.937 0.300 RESID 32 (N): H 7.475 7.475 7.799 -0.324 RESID 33 (G): N 106.130 106.130 108.026 -1.896 RESID 33 (G): CA 45.811 45.811 44.781 1.030 RESID 33 (G): H 7.674 7.674 7.983 -0.309 RESID 34 (M): N 118.621 118.621 117.048 1.573 RESID 34 (M): HA 4.527 4.527 4.976 -0.449 RESID 34 (M): CA 55.077 55.077 54.365 0.712 RESID 34 (M): CB 32.646 32.646 35.942 -3.296 RESID 34 (M): H 7.731 7.731 7.441 0.290 RESID 35 (K): N 117.415 117.415 120.572 -3.157 RESID 35 (K): HA 4.673 4.673 4.424 0.249 RESID 35 (K): CA 54.117 54.117 56.058 -1.941 RESID 35 (K): CB 34.837 34.837 32.996 1.841 RESID 35 (K): H 8.594 8.594 8.806 -0.212 RESID 36 (K): N 122.938 122.938 121.506 1.432 RESID 36 (K): HA 3.816 3.816 3.055 0.761 RESID 36 (K): CA 61.319 61.319 58.593 2.726 RESID 36 (K): CB 32.233 32.233 31.251 0.982 RESID 36 (K): H 9.050 9.050 8.752 0.298 RESID 37 (E): N 114.163 114.163 119.632 -5.469 RESID 37 (E): HA 4.049 4.049 4.166 -0.117 RESID 37 (E): CA 59.738 59.738 59.318 0.420 RESID 37 (E): CB 28.530 28.530 28.700 -0.170 RESID 37 (E): H 9.129 9.129 8.587 0.542 RESID 38 (D): N 119.868 119.868 118.983 0.885 RESID 38 (D): HA 4.202 4.202 4.440 -0.238 RESID 38 (D): CA 56.900 56.900 56.905 -0.005 RESID 38 (D): CB 40.180 40.180 41.444 -1.264 RESID 38 (D): H 7.829 7.829 7.783 0.046 RESID 39 (F): N 116.115 116.115 111.747 4.368 RESID 39 (F): HA 4.745 4.745 4.962 -0.217 RESID 39 (F): CA 57.464 57.464 54.977 2.487 RESID 39 (F): CB 40.396 40.396 38.102 2.294 RESID 39 (F): H 7.909 7.909 7.024 0.885 RESID 40 (L): N 122.224 122.224 123.867 -1.643 RESID 40 (L): HA 3.896 3.896 4.409 -0.513 RESID 40 (L): CA 56.197 56.197 54.979 1.218 RESID 40 (L): CB 43.590 43.590 42.553 1.037 RESID 40 (L): H 6.974 6.974 7.468 -0.494 RESID 41 (V): N 127.077 127.077 127.085 -0.008 RESID 41 (V): HA 3.862 3.862 4.346 -0.484 RESID 41 (V): CA 61.739 61.739 60.882 0.857 RESID 41 (V): CB 33.333 33.333 36.287 -2.954 RESID 41 (V): H 8.648 8.648 8.976 -0.328 RESID 42 (K): N 123.896 123.896 123.095 0.801 RESID 42 (K): HA 4.387 4.387 4.527 -0.140 RESID 42 (K): CA 55.341 55.341 54.502 0.839 RESID 42 (K): CB 33.813 33.813 34.335 -0.522 RESID 42 (K): H 8.077 8.077 8.276 -0.199 RESID 43 (D): N 122.944 122.944 119.294 3.650 RESID 43 (D): HA 4.534 4.534 4.527 0.007 RESID 43 (D): CA 54.327 54.327 57.015 -2.688 RESID 43 (D): CB 41.138 41.138 41.250 -0.112 RESID 43 (D): H 8.332 8.332 8.365 -0.033 RESID 44 (T): N 113.734 113.734 112.930 0.804 RESID 44 (T): HA 4.184 4.184 4.322 -0.138 RESID 44 (T): CA 61.564 61.564 61.965 -0.401 RESID 44 (T): CB 69.719 69.719 69.659 0.060 RESID 44 (T): H 7.950 7.950 7.800 0.150 RESID 45 (E): N 122.650 122.650 120.049 2.601 RESID 45 (E): HA 4.163 4.163 3.965 0.198 RESID 45 (E): CA 56.427 56.427 57.234 -0.807 RESID 45 (E): CB 30.177 30.177 27.710 2.467 RESID 45 (E): H 8.289 8.289 8.714 -0.425 RESID 46 (E): N 121.892 121.892 118.132 3.760 RESID 46 (E): HA 4.145 4.145 4.445 -0.300 RESID 46 (E): CA 56.355 56.355 55.492 0.863 RESID 46 (E): CB 30.442 30.442 30.468 -0.026 RESID 46 (E): H 8.192 8.192 8.128 0.064 N HA C CA CB H RESID -2 (S): -4.128 -0.020 ----- -2.154 -0.083 -0.157 RESID -1 (M): 8.185 -0.293 ----- 0.214 -2.472 0.913 RESID 0 (G): 2.074 ----- ----- 0.295 ----- -0.075 RESID 1 (N): -0.977 -0.237 ----- 0.054 -1.230 0.318 RESID 2 (S): 0.052 -0.138 ----- 0.005 0.616 0.079 RESID 3 (S): -0.270 0.026 ----- -0.153 0.159 0.662 RESID 4 (K): -3.145 0.002 ----- -0.297 0.123 0.051 RESID 5 (G): 2.275 ----- ----- 0.885 ----- -0.161 RESID 6 (V): -2.608 0.444 ----- 0.760 -0.019 0.157 RESID 7 (Y): 1.764 -1.105 ----- 0.653 -3.221 -0.732 RESID 8 (Y): -4.717 0.031 ----- -1.570 1.407 -0.775 RESID 9 (R): -2.469 0.185 ----- 0.741 1.183 1.039 RESID 10 (N): 1.254 0.302 ----- -1.511 -2.264 -0.085 RESID 11 (E): -0.859 0.025 ----- -0.187 0.286 0.305 RESID 12 (E): -2.500 0.090 ----- -0.106 -0.496 -0.824 RESID 13 (G): -0.402 ----- ----- -0.093 ----- -0.035 RESID 14 (Q): 2.273 -0.321 ----- 0.105 -0.776 0.048 RESID 15 (T): -0.891 -0.009 ----- -0.458 1.982 -0.058 RESID 16 (W): -5.130 0.004 ----- 0.393 0.202 0.460 RESID 17 (S): 1.208 -0.324 ----- -0.818 0.310 -0.215 RESID 18 (G): ----- ----- ----- 0.230 ----- ----- RESID 19 (V): -4.041 -0.512 ----- -0.775 1.145 -1.110 RESID 20 (G): -0.165 ----- ----- 0.049 ----- -0.256 RESID 21 (R): -0.753 -0.362 ----- 0.060 ----- -1.601 RESID 22 (Q): 2.419 -0.752 ----- 0.453 -2.650 -1.806 RESID 23 (P): ----- 0.250 ----- -1.208 0.483 ----- RESID 24 (R): 3.194 -0.430 ----- 0.946 -0.210 0.490 RESID 25 (W): -3.321 -0.481 ----- 2.644 -1.199 0.643 RESID 26 (L): 1.112 -0.670 ----- -1.502 -0.705 -1.796 RESID 27 (K): 1.560 -0.451 ----- 0.287 -0.100 -0.353 RESID 28 (E): -3.775 -0.309 ----- 0.147 0.235 0.514 RESID 29 (A): 2.304 0.008 ----- 0.914 -0.322 -0.319 RESID 30 (L): -1.983 -0.414 ----- -0.609 -2.454 0.237 RESID 31 (L): 4.528 -0.075 ----- -0.104 0.499 -0.730 RESID 32 (N): -0.790 0.149 ----- -0.752 0.300 -0.324 RESID 33 (G): -1.896 ----- ----- 1.030 ----- -0.309 RESID 34 (M): 1.573 -0.449 ----- 0.712 -3.296 0.290 RESID 35 (K): -3.157 0.249 ----- -1.941 1.841 -0.212 RESID 36 (K): 1.432 0.761 ----- 2.726 0.982 0.298 RESID 37 (E): -5.469 -0.117 ----- 0.420 -0.170 0.542 RESID 38 (D): 0.885 -0.238 ----- -0.005 -1.264 0.046 RESID 39 (F): 4.368 -0.217 ----- 2.487 2.294 0.885 RESID 40 (L): -1.643 -0.513 ----- 1.218 1.037 -0.494 RESID 41 (V): -0.008 -0.484 ----- 0.857 -2.954 -0.328 RESID 42 (K): 0.801 -0.140 ----- 0.839 -0.522 -0.199 RESID 43 (D): 3.650 0.007 ----- -2.688 -0.112 -0.033 RESID 44 (T): 0.804 -0.138 ----- -0.401 0.060 0.150 RESID 45 (E): 2.601 0.198 ----- -0.807 2.467 -0.425 RESID 46 (E): 3.760 -0.300 ----- 0.863 -0.026 0.064 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 48 Average Difference: 0.116 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 56 Average Difference: 0.133 +/- 0.481 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: 1.080 ppm Count: 50 Average Difference: -0.053 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 43 Average Difference: 0.253 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 48 Average Difference: 0.105 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 109.989 10.856 RESID -3 (H): HA 4.532 4.532 4.194 0.338 RESID -3 (H): CA 55.523 55.523 57.007 -1.484 RESID -3 (H): CB 29.612 29.612 27.149 2.462 RESID -3 (H): H 8.599 8.599 8.587 0.012 RESID -2 (S): N 117.754 117.754 114.499 3.255 RESID -2 (S): HA 4.295 4.295 4.460 -0.165 RESID -2 (S): CA 58.301 58.301 58.838 -0.537 RESID -2 (S): CB 63.759 63.759 64.742 -0.983 RESID -2 (S): H 8.407 8.407 7.381 1.026 RESID -1 (M): N 122.201 122.201 119.653 2.548 RESID -1 (M): HA 4.371 4.371 4.139 0.232 RESID -1 (M): CA 55.513 55.513 56.237 -0.724 RESID -1 (M): CB 32.610 32.610 32.215 0.395 RESID -1 (M): H 8.467 8.467 7.995 0.472 RESID 0 (G): N 109.518 109.518 109.741 -0.223 RESID 0 (G): CA 45.367 45.367 44.997 0.370 RESID 0 (G): H 8.303 8.303 8.446 -0.143 RESID 1 (N): N 118.803 118.803 122.113 -3.310 RESID 1 (N): HA 4.606 4.606 4.786 -0.180 RESID 1 (N): CA 53.256 53.256 53.634 -0.378 RESID 1 (N): CB 38.894 38.894 39.951 -1.057 RESID 1 (N): H 8.275 8.275 8.539 -0.264 RESID 2 (S): N 115.840 115.840 118.459 -2.619 RESID 2 (S): HA 4.310 4.310 4.465 -0.155 RESID 2 (S): CA 58.559 58.559 58.381 0.178 RESID 2 (S): CB 63.659 63.659 64.023 -0.364 RESID 2 (S): H 8.224 8.224 8.313 -0.089 RESID 3 (S): N 117.557 117.557 117.403 0.154 RESID 3 (S): HA 4.304 4.304 4.487 -0.183 RESID 3 (S): CA 58.541 58.541 58.907 -0.366 RESID 3 (S): CB 63.661 63.661 63.339 0.322 RESID 3 (S): H 8.228 8.228 8.168 0.060 RESID 4 (K): N 122.301 122.301 120.157 2.144 RESID 4 (K): HA 4.181 4.181 4.460 -0.279 RESID 4 (K): CA 56.483 56.483 55.297 1.187 RESID 4 (K): CB 32.782 32.782 35.179 -2.397 RESID 4 (K): H 8.192 8.192 7.481 0.711 RESID 5 (G): N 109.122 109.122 110.020 -0.898 RESID 5 (G): CA 45.543 45.543 45.618 -0.075 RESID 5 (G): H 8.275 8.275 8.498 -0.223 RESID 6 (V): N 117.135 117.135 126.372 -9.237 RESID 6 (V): HA 4.415 4.415 4.003 0.412 RESID 6 (V): CA 60.773 60.773 60.458 0.315 RESID 6 (V): CB 33.830 33.830 33.415 0.415 RESID 6 (V): H 7.522 7.522 7.704 -0.182 RESID 7 (Y): N 120.317 120.317 124.181 -3.864 RESID 7 (Y): HA 4.381 4.381 5.508 -1.127 RESID 7 (Y): CA 56.492 56.492 55.120 1.371 RESID 7 (Y): CB 39.131 39.131 40.287 -1.156 RESID 7 (Y): H 7.929 7.929 7.774 0.155 RESID 8 (Y): N 117.105 117.105 120.414 -3.309 RESID 8 (Y): HA 5.326 5.326 5.190 0.136 RESID 8 (Y): CA 56.891 56.891 58.632 -1.741 RESID 8 (Y): CB 41.298 41.298 40.637 0.661 RESID 8 (Y): H 8.646 8.646 9.264 -0.618 RESID 9 (R): N 122.698 122.698 125.188 -2.490 RESID 9 (R): HA 5.549 5.549 5.474 0.075 RESID 9 (R): CA 54.797 54.797 54.394 0.403 RESID 9 (R): CB 35.578 35.578 34.066 1.512 RESID 9 (R): H 9.373 9.373 9.064 0.309 RESID 10 (N): N 122.244 122.244 123.395 -1.151 RESID 10 (N): HA 4.952 4.952 4.582 0.370 RESID 10 (N): CA 49.964 49.964 51.122 -1.158 RESID 10 (N): CB 38.555 38.555 40.743 -2.188 RESID 10 (N): H 7.651 7.651 7.721 -0.070 RESID 11 (E): N 118.795 118.795 119.187 -0.392 RESID 11 (E): HA 3.922 3.922 3.956 -0.034 RESID 11 (E): CA 58.786 58.786 59.062 -0.276 RESID 11 (E): CB 28.995 28.995 28.485 0.510 RESID 11 (E): H 8.889 8.889 8.698 0.191 RESID 12 (E): N 116.576 116.576 119.209 -2.633 RESID 12 (E): HA 4.122 4.122 4.066 0.056 RESID 12 (E): CA 56.230 56.230 56.250 -0.020 RESID 12 (E): CB 29.389 29.389 29.886 -0.496 RESID 12 (E): H 7.280 7.280 8.231 -0.951 RESID 13 (G): N 106.901 106.901 107.347 -0.446 RESID 13 (G): CA 45.135 45.135 45.036 0.099 RESID 13 (G): H 7.732 7.732 7.930 -0.198 RESID 14 (Q): N 121.137 121.137 119.067 2.070 RESID 14 (Q): HA 4.126 4.126 4.430 -0.304 RESID 14 (Q): CA 56.109 56.109 54.199 1.910 RESID 14 (Q): CB 28.095 28.095 29.613 -1.518 RESID 14 (Q): H 7.737 7.737 7.493 0.244 RESID 15 (T): N 109.710 109.710 112.695 -2.985 RESID 15 (T): HA 5.829 5.829 5.921 -0.092 RESID 15 (T): CA 60.280 60.280 60.276 0.004 RESID 15 (T): CB 73.126 73.126 71.020 2.106 RESID 15 (T): H 8.351 8.351 8.435 -0.084 RESID 16 (W): N 122.132 122.132 125.203 -3.071 RESID 16 (W): HA 5.275 5.275 5.233 0.042 RESID 16 (W): CA 56.638 56.638 56.561 0.077 RESID 16 (W): CB 32.266 32.266 32.008 0.258 RESID 16 (W): H 9.480 9.480 9.173 0.307 RESID 17 (S): N 124.023 124.023 125.124 -1.101 RESID 17 (S): HA 4.231 4.231 4.313 -0.082 RESID 17 (S): CA 59.522 59.522 60.299 -0.777 RESID 17 (S): CB 64.161 64.161 63.518 0.643 RESID 17 (S): H 8.802 8.802 9.024 -0.222 RESID 18 (G): CA 44.228 44.228 43.804 0.424 RESID 19 (V): N 117.282 117.282 115.026 2.256 RESID 19 (V): HA 3.799 3.799 4.481 -0.682 RESID 19 (V): CA 60.724 60.724 59.681 1.043 RESID 19 (V): CB 34.256 34.256 33.439 0.817 RESID 19 (V): H 6.540 6.540 7.301 -0.761 RESID 20 (G): N 111.415 111.415 112.619 -1.204 RESID 20 (G): CA 44.618 44.618 46.428 -1.810 RESID 20 (G): H 8.348 8.348 8.597 -0.249 RESID 21 (R): N 118.607 118.607 122.623 -4.016 RESID 21 (R): HA 3.598 3.598 4.532 -0.934 RESID 21 (R): CA 57.420 57.420 54.991 2.429 RESID 21 (R): H 6.840 6.840 8.742 -1.902 RESID 22 (Q): N 119.299 119.299 117.429 1.870 RESID 22 (Q): HA 2.702 2.702 3.810 -1.108 RESID 22 (Q): CA 52.780 52.780 52.383 0.397 RESID 22 (Q): CB 27.170 27.170 28.280 -1.110 RESID 22 (Q): H 6.214 6.214 8.262 -2.048 RESID 23 (P): HA 4.387 4.387 4.254 0.133 RESID 23 (P): CA 60.514 60.514 61.820 -1.306 RESID 23 (P): CB 32.182 32.182 32.618 -0.436 RESID 24 (R): N 123.469 123.469 121.496 1.973 RESID 24 (R): HA 3.482 3.482 3.851 -0.369 RESID 24 (R): CA 59.864 59.864 58.970 0.894 RESID 24 (R): CB 29.478 29.478 28.943 0.535 RESID 24 (R): H 9.154 9.154 8.650 0.504 RESID 25 (W): N 113.687 113.687 117.285 -3.598 RESID 25 (W): HA 4.094 4.094 4.493 -0.399 RESID 25 (W): CA 58.573 58.573 58.290 0.283 RESID 25 (W): CB 27.025 27.025 28.434 -1.409 RESID 25 (W): H 7.813 7.813 8.065 -0.252 RESID 26 (L): N 125.176 125.176 123.692 1.484 RESID 26 (L): HA 3.284 3.284 3.706 -0.422 RESID 26 (L): CA 56.386 56.386 57.539 -1.153 RESID 26 (L): CB 40.308 40.308 40.578 -0.270 RESID 26 (L): H 5.622 5.622 7.190 -1.568 RESID 27 (K): N 119.347 119.347 119.373 -0.026 RESID 27 (K): HA 3.466 3.466 3.811 -0.345 RESID 27 (K): CA 59.677 59.677 59.790 -0.113 RESID 27 (K): CB 31.577 31.577 32.166 -0.589 RESID 27 (K): H 7.264 7.264 7.321 -0.057 RESID 28 (E): N 116.166 116.166 118.770 -2.604 RESID 28 (E): HA 3.738 3.738 4.024 -0.286 RESID 28 (E): CA 59.145 59.145 58.960 0.185 RESID 28 (E): CB 29.180 29.180 29.134 0.046 RESID 28 (E): H 8.355 8.355 7.886 0.469 RESID 29 (A): N 122.540 122.540 121.380 1.160 RESID 29 (A): HA 4.187 4.187 4.107 0.080 RESID 29 (A): CA 55.364 55.364 54.898 0.466 RESID 29 (A): CB 18.505 18.505 18.580 -0.075 RESID 29 (A): H 7.220 7.220 8.275 -1.055 RESID 30 (L): N 119.110 119.110 120.799 -1.689 RESID 30 (L): HA 4.217 4.217 4.724 -0.507 RESID 30 (L): CA 57.252 57.252 57.645 -0.393 RESID 30 (L): CB 40.193 40.193 42.432 -2.239 RESID 30 (L): H 8.143 8.143 7.869 0.274 RESID 31 (L): N 121.655 121.655 114.995 6.660 RESID 31 (L): HA 4.042 4.042 4.224 -0.182 RESID 31 (L): CA 57.247 57.247 56.858 0.389 RESID 31 (L): CB 41.660 41.660 41.226 0.434 RESID 31 (L): H 7.754 7.754 8.187 -0.433 RESID 32 (N): N 116.379 116.379 117.393 -1.014 RESID 32 (N): HA 4.746 4.746 4.612 0.134 RESID 32 (N): CA 53.052 53.052 53.956 -0.904 RESID 32 (N): CB 39.237 39.237 39.230 0.007 RESID 32 (N): H 7.475 7.475 7.847 -0.372 RESID 33 (G): N 106.130 106.130 107.476 -1.346 RESID 33 (G): CA 45.811 45.811 44.842 0.969 RESID 33 (G): H 7.674 7.674 7.774 -0.100 RESID 34 (M): N 118.621 118.621 116.999 1.622 RESID 34 (M): HA 4.527 4.527 4.999 -0.472 RESID 34 (M): CA 55.077 55.077 54.362 0.715 RESID 34 (M): CB 32.646 32.646 36.005 -3.359 RESID 34 (M): H 7.731 7.731 7.399 0.332 RESID 35 (K): N 117.415 117.415 121.510 -4.095 RESID 35 (K): HA 4.673 4.673 4.590 0.083 RESID 35 (K): CA 54.117 54.117 55.819 -1.702 RESID 35 (K): CB 34.837 34.837 33.332 1.505 RESID 35 (K): H 8.594 8.594 8.802 -0.208 RESID 36 (K): N 122.938 122.938 121.106 1.832 RESID 36 (K): HA 3.816 3.816 3.285 0.531 RESID 36 (K): CA 61.319 61.319 58.903 2.416 RESID 36 (K): CB 32.233 32.233 31.334 0.899 RESID 36 (K): H 9.050 9.050 8.838 0.211 RESID 37 (E): N 114.163 114.163 118.336 -4.173 RESID 37 (E): HA 4.049 4.049 4.081 -0.032 RESID 37 (E): CA 59.738 59.738 58.759 0.979 RESID 37 (E): CB 28.530 28.530 28.541 -0.011 RESID 37 (E): H 9.129 9.129 8.678 0.451 RESID 38 (D): N 119.868 119.868 118.471 1.397 RESID 38 (D): HA 4.202 4.202 4.608 -0.406 RESID 38 (D): CA 56.900 56.900 56.329 0.571 RESID 38 (D): CB 40.180 40.180 41.160 -0.980 RESID 38 (D): H 7.829 7.829 7.686 0.143 RESID 39 (F): N 116.115 116.115 112.933 3.182 RESID 39 (F): HA 4.745 4.745 4.748 -0.003 RESID 39 (F): CA 57.464 57.464 55.327 2.137 RESID 39 (F): CB 40.396 40.396 38.715 1.681 RESID 39 (F): H 7.909 7.909 7.046 0.863 RESID 40 (L): N 122.224 122.224 123.790 -1.566 RESID 40 (L): HA 3.896 3.896 4.358 -0.462 RESID 40 (L): CA 56.197 56.197 54.003 2.194 RESID 40 (L): CB 43.590 43.590 42.709 0.881 RESID 40 (L): H 6.974 6.974 7.652 -0.678 RESID 41 (V): N 127.077 127.077 126.053 1.024 RESID 41 (V): HA 3.862 3.862 4.351 -0.489 RESID 41 (V): CA 61.739 61.739 59.952 1.787 RESID 41 (V): CB 33.333 33.333 34.286 -0.953 RESID 41 (V): H 8.648 8.648 7.968 0.680 RESID 42 (K): N 123.896 123.896 127.091 -3.195 RESID 42 (K): HA 4.387 4.387 4.430 -0.043 RESID 42 (K): CA 55.341 55.341 53.909 1.432 RESID 42 (K): CB 33.813 33.813 34.326 -0.513 RESID 42 (K): H 8.077 8.077 8.198 -0.121 RESID 43 (D): N 122.944 122.944 118.320 4.624 RESID 43 (D): HA 4.534 4.534 4.386 0.148 RESID 43 (D): CA 54.327 54.327 56.587 -2.260 RESID 43 (D): CB 41.138 41.138 41.335 -0.197 RESID 43 (D): H 8.332 8.332 8.152 0.180 RESID 44 (T): N 113.734 113.734 112.839 0.895 RESID 44 (T): HA 4.184 4.184 4.313 -0.129 RESID 44 (T): CA 61.564 61.564 61.601 -0.037 RESID 44 (T): CB 69.719 69.719 70.273 -0.554 RESID 44 (T): H 7.950 7.950 7.585 0.365 RESID 45 (E): N 122.650 122.650 121.495 1.155 RESID 45 (E): HA 4.163 4.163 3.980 0.183 RESID 45 (E): CA 56.427 56.427 57.539 -1.112 RESID 45 (E): CB 30.177 30.177 28.115 2.062 RESID 45 (E): H 8.289 8.289 8.617 -0.328 RESID 46 (E): N 121.892 121.892 118.571 3.321 RESID 46 (E): HA 4.145 4.145 4.270 -0.125 RESID 46 (E): CA 56.355 56.355 56.174 0.181 RESID 46 (E): CB 30.442 30.442 30.570 -0.128 RESID 46 (E): H 8.192 8.192 8.186 0.006 N HA C CA CB H RESID -2 (S): 3.255 -0.165 ----- -0.537 -0.983 1.026 RESID -1 (M): 2.548 0.232 ----- -0.724 0.395 0.472 RESID 0 (G): -0.223 ----- ----- 0.370 ----- -0.143 RESID 1 (N): -3.310 -0.180 ----- -0.378 -1.057 -0.264 RESID 2 (S): -2.619 -0.155 ----- 0.178 -0.364 -0.089 RESID 3 (S): 0.154 -0.183 ----- -0.366 0.322 0.060 RESID 4 (K): 2.144 -0.279 ----- 1.187 -2.397 0.711 RESID 5 (G): -0.898 ----- ----- -0.075 ----- -0.223 RESID 6 (V): -9.237 0.412 ----- 0.315 0.415 -0.182 RESID 7 (Y): -3.864 -1.127 ----- 1.371 -1.156 0.155 RESID 8 (Y): -3.309 0.136 ----- -1.741 0.661 -0.618 RESID 9 (R): -2.490 0.075 ----- 0.403 1.512 0.309 RESID 10 (N): -1.151 0.370 ----- -1.158 -2.188 -0.070 RESID 11 (E): -0.392 -0.034 ----- -0.276 0.510 0.191 RESID 12 (E): -2.633 0.056 ----- -0.020 -0.496 -0.951 RESID 13 (G): -0.446 ----- ----- 0.099 ----- -0.198 RESID 14 (Q): 2.070 -0.304 ----- 1.910 -1.518 0.244 RESID 15 (T): -2.985 -0.092 ----- 0.004 2.106 -0.084 RESID 16 (W): -3.071 0.042 ----- 0.077 0.258 0.307 RESID 17 (S): -1.101 -0.082 ----- -0.777 0.643 -0.222 RESID 18 (G): ----- ----- ----- 0.424 ----- ----- RESID 19 (V): 2.256 -0.682 ----- 1.043 0.817 -0.761 RESID 20 (G): -1.204 ----- ----- -1.810 ----- -0.249 RESID 21 (R): -4.016 -0.934 ----- 2.429 ----- -1.902 RESID 22 (Q): 1.870 -1.108 ----- 0.397 -1.110 -2.048 RESID 23 (P): ----- 0.133 ----- -1.306 -0.436 ----- RESID 24 (R): 1.973 -0.369 ----- 0.894 0.535 0.504 RESID 25 (W): -3.598 -0.399 ----- 0.283 -1.409 -0.252 RESID 26 (L): 1.484 -0.422 ----- -1.153 -0.270 -1.568 RESID 27 (K): -0.026 -0.345 ----- -0.113 -0.589 -0.057 RESID 28 (E): -2.604 -0.286 ----- 0.185 0.046 0.469 RESID 29 (A): 1.160 0.080 ----- 0.466 -0.075 -1.055 RESID 30 (L): -1.689 -0.507 ----- -0.393 -2.239 0.274 RESID 31 (L): 6.660 -0.182 ----- 0.389 0.434 -0.433 RESID 32 (N): -1.014 0.134 ----- -0.904 0.007 -0.372 RESID 33 (G): -1.346 ----- ----- 0.969 ----- -0.100 RESID 34 (M): 1.622 -0.472 ----- 0.715 -3.359 0.332 RESID 35 (K): -4.095 0.083 ----- -1.702 1.505 -0.208 RESID 36 (K): 1.832 0.531 ----- 2.416 0.899 0.211 RESID 37 (E): -4.173 -0.032 ----- 0.979 -0.011 0.451 RESID 38 (D): 1.397 -0.406 ----- 0.571 -0.980 0.143 RESID 39 (F): 3.182 -0.003 ----- 2.137 1.681 0.863 RESID 40 (L): -1.566 -0.462 ----- 2.194 0.881 -0.678 RESID 41 (V): 1.024 -0.489 ----- 1.787 -0.953 0.680 RESID 42 (K): -3.195 -0.043 ----- 1.432 -0.513 -0.121 RESID 43 (D): 4.624 0.148 ----- -2.260 -0.197 0.180 RESID 44 (T): 0.895 -0.129 ----- -0.037 -0.554 0.365 RESID 45 (E): 1.155 0.183 ----- -1.112 2.062 -0.328 RESID 46 (E): 3.321 -0.125 ----- 0.181 -0.128 0.006 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 48 Average Difference: 0.224 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 56 Average Difference: 0.151 +/- 0.474 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: 1.132 ppm Count: 50 Average Difference: -0.150 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 43 Average Difference: 0.112 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 48 Average Difference: 0.108 +/- 0.627 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 111.761 9.084 RESID -3 (H): HA 4.532 4.532 4.346 0.186 RESID -3 (H): CA 55.523 55.523 56.962 -1.439 RESID -3 (H): CB 29.612 29.612 26.849 2.763 RESID -3 (H): H 8.599 8.599 8.527 0.072 RESID -2 (S): N 117.754 117.754 115.088 2.666 RESID -2 (S): HA 4.295 4.295 4.404 -0.109 RESID -2 (S): CA 58.301 58.301 58.882 -0.581 RESID -2 (S): CB 63.759 63.759 65.103 -1.345 RESID -2 (S): H 8.407 8.407 7.484 0.922 RESID -1 (M): N 122.201 122.201 119.105 3.096 RESID -1 (M): HA 4.371 4.371 4.175 0.196 RESID -1 (M): CA 55.513 55.513 56.374 -0.861 RESID -1 (M): CB 32.610 32.610 32.152 0.458 RESID -1 (M): H 8.467 8.467 7.917 0.550 RESID 0 (G): N 109.518 109.518 108.956 0.562 RESID 0 (G): CA 45.367 45.367 44.754 0.613 RESID 0 (G): H 8.303 8.303 8.395 -0.092 RESID 1 (N): N 118.803 118.803 120.889 -2.086 RESID 1 (N): HA 4.606 4.606 4.817 -0.211 RESID 1 (N): CA 53.256 53.256 52.875 0.381 RESID 1 (N): CB 38.894 38.894 39.264 -0.370 RESID 1 (N): H 8.275 8.275 7.850 0.425 RESID 2 (S): N 115.840 115.840 119.475 -3.635 RESID 2 (S): HA 4.310 4.310 4.527 -0.217 RESID 2 (S): CA 58.559 58.559 58.553 0.006 RESID 2 (S): CB 63.659 63.659 64.531 -0.872 RESID 2 (S): H 8.224 8.224 8.664 -0.440 RESID 3 (S): N 117.557 117.557 117.025 0.532 RESID 3 (S): HA 4.304 4.304 4.468 -0.164 RESID 3 (S): CA 58.541 58.541 58.536 0.005 RESID 3 (S): CB 63.661 63.661 62.491 1.170 RESID 3 (S): H 8.228 8.228 8.373 -0.145 RESID 4 (K): N 122.301 122.301 120.797 1.504 RESID 4 (K): HA 4.181 4.181 4.408 -0.227 RESID 4 (K): CA 56.483 56.483 55.863 0.620 RESID 4 (K): CB 32.782 32.782 35.211 -2.429 RESID 4 (K): H 8.192 8.192 7.768 0.424 RESID 5 (G): N 109.122 109.122 110.285 -1.163 RESID 5 (G): CA 45.543 45.543 45.404 0.139 RESID 5 (G): H 8.275 8.275 8.520 -0.245 RESID 6 (V): N 117.135 117.135 125.712 -8.577 RESID 6 (V): HA 4.415 4.415 3.910 0.505 RESID 6 (V): CA 60.773 60.773 60.966 -0.193 RESID 6 (V): CB 33.830 33.830 32.466 1.364 RESID 6 (V): H 7.522 7.522 7.824 -0.302 RESID 7 (Y): N 120.317 120.317 123.235 -2.918 RESID 7 (Y): HA 4.381 4.381 5.141 -0.760 RESID 7 (Y): CA 56.492 56.492 55.081 1.411 RESID 7 (Y): CB 39.131 39.131 39.861 -0.730 RESID 7 (Y): H 7.929 7.929 7.786 0.143 RESID 8 (Y): N 117.105 117.105 117.220 -0.115 RESID 8 (Y): HA 5.326 5.326 5.289 0.037 RESID 8 (Y): CA 56.891 56.891 57.542 -0.651 RESID 8 (Y): CB 41.298 41.298 42.348 -1.050 RESID 8 (Y): H 8.646 8.646 9.230 -0.584 RESID 9 (R): N 122.698 122.698 122.455 0.243 RESID 9 (R): HA 5.549 5.549 5.483 0.066 RESID 9 (R): CA 54.797 54.797 54.134 0.663 RESID 9 (R): CB 35.578 35.578 35.257 0.321 RESID 9 (R): H 9.373 9.373 8.504 0.869 RESID 10 (N): N 122.244 122.244 120.154 2.090 RESID 10 (N): HA 4.952 4.952 4.735 0.217 RESID 10 (N): CA 49.964 49.964 51.439 -1.475 RESID 10 (N): CB 38.555 38.555 40.714 -2.159 RESID 10 (N): H 7.651 7.651 7.758 -0.107 RESID 11 (E): N 118.795 118.795 118.862 -0.067 RESID 11 (E): HA 3.922 3.922 3.998 -0.076 RESID 11 (E): CA 58.786 58.786 59.005 -0.220 RESID 11 (E): CB 28.995 28.995 28.652 0.343 RESID 11 (E): H 8.889 8.889 8.465 0.424 RESID 12 (E): N 116.576 116.576 118.398 -1.822 RESID 12 (E): HA 4.122 4.122 4.079 0.043 RESID 12 (E): CA 56.230 56.230 56.501 -0.271 RESID 12 (E): CB 29.389 29.389 29.914 -0.525 RESID 12 (E): H 7.280 7.280 8.409 -1.129 RESID 13 (G): N 106.901 106.901 107.192 -0.291 RESID 13 (G): CA 45.135 45.135 45.047 0.088 RESID 13 (G): H 7.732 7.732 7.741 -0.009 RESID 14 (Q): N 121.137 121.137 119.290 1.847 RESID 14 (Q): HA 4.126 4.126 4.288 -0.162 RESID 14 (Q): CA 56.109 56.109 55.785 0.324 RESID 14 (Q): CB 28.095 28.095 28.960 -0.865 RESID 14 (Q): H 7.737 7.737 7.826 -0.089 RESID 15 (T): N 109.710 109.710 110.716 -1.006 RESID 15 (T): HA 5.829 5.829 5.752 0.077 RESID 15 (T): CA 60.280 60.280 60.421 -0.141 RESID 15 (T): CB 73.126 73.126 70.913 2.212 RESID 15 (T): H 8.351 8.351 8.314 0.037 RESID 16 (W): N 122.132 122.132 126.539 -4.407 RESID 16 (W): HA 5.275 5.275 5.275 -0.000 RESID 16 (W): CA 56.638 56.638 55.418 1.220 RESID 16 (W): CB 32.266 32.266 31.680 0.585 RESID 16 (W): H 9.480 9.480 9.496 -0.016 RESID 17 (S): N 124.023 124.023 124.819 -0.796 RESID 17 (S): HA 4.231 4.231 4.235 -0.004 RESID 17 (S): CA 59.522 59.522 60.466 -0.944 RESID 17 (S): CB 64.161 64.161 63.359 0.802 RESID 17 (S): H 8.802 8.802 9.190 -0.388 RESID 18 (G): CA 44.228 44.228 44.157 0.071 RESID 19 (V): N 117.282 117.282 119.379 -2.097 RESID 19 (V): HA 3.799 3.799 4.266 -0.467 RESID 19 (V): CA 60.724 60.724 61.422 -0.699 RESID 19 (V): CB 34.256 34.256 33.386 0.870 RESID 19 (V): H 6.540 6.540 7.481 -0.941 RESID 20 (G): N 111.415 111.415 115.319 -3.904 RESID 20 (G): CA 44.618 44.618 46.341 -1.723 RESID 20 (G): H 8.348 8.348 8.473 -0.125 RESID 21 (R): N 118.607 118.607 123.349 -4.742 RESID 21 (R): HA 3.598 3.598 4.698 -1.100 RESID 21 (R): CA 57.420 57.420 54.458 2.962 RESID 21 (R): H 6.840 6.840 8.715 -1.875 RESID 22 (Q): N 119.299 119.299 118.040 1.259 RESID 22 (Q): HA 2.702 2.702 3.420 -0.718 RESID 22 (Q): CA 52.780 52.780 52.277 0.503 RESID 22 (Q): CB 27.170 27.170 29.170 -2.000 RESID 22 (Q): H 6.214 6.214 8.281 -2.067 RESID 23 (P): HA 4.387 4.387 4.223 0.164 RESID 23 (P): CA 60.514 60.514 62.008 -1.494 RESID 23 (P): CB 32.182 32.182 32.205 -0.023 RESID 24 (R): N 123.469 123.469 119.406 4.063 RESID 24 (R): HA 3.482 3.482 3.929 -0.447 RESID 24 (R): CA 59.864 59.864 59.156 0.708 RESID 24 (R): CB 29.478 29.478 29.172 0.306 RESID 24 (R): H 9.154 9.154 8.543 0.611 RESID 25 (W): N 113.687 113.687 117.731 -4.044 RESID 25 (W): HA 4.094 4.094 4.479 -0.385 RESID 25 (W): CA 58.573 58.573 58.418 0.155 RESID 25 (W): CB 27.025 27.025 28.366 -1.341 RESID 25 (W): H 7.813 7.813 8.284 -0.471 RESID 26 (L): N 125.176 125.176 122.113 3.063 RESID 26 (L): HA 3.284 3.284 3.655 -0.370 RESID 26 (L): CA 56.386 56.386 57.556 -1.170 RESID 26 (L): CB 40.308 40.308 40.499 -0.191 RESID 26 (L): H 5.622 5.622 6.614 -0.992 RESID 27 (K): N 119.347 119.347 119.446 -0.099 RESID 27 (K): HA 3.466 3.466 3.844 -0.378 RESID 27 (K): CA 59.677 59.677 59.662 0.015 RESID 27 (K): CB 31.577 31.577 32.094 -0.517 RESID 27 (K): H 7.264 7.264 7.325 -0.061 RESID 28 (E): N 116.166 116.166 118.338 -2.172 RESID 28 (E): HA 3.738 3.738 4.035 -0.297 RESID 28 (E): CA 59.145 59.145 58.968 0.177 RESID 28 (E): CB 29.180 29.180 29.108 0.072 RESID 28 (E): H 8.355 8.355 7.808 0.547 RESID 29 (A): N 122.540 122.540 121.119 1.421 RESID 29 (A): HA 4.187 4.187 4.168 0.019 RESID 29 (A): CA 55.364 55.364 54.922 0.442 RESID 29 (A): CB 18.505 18.505 18.833 -0.328 RESID 29 (A): H 7.220 7.220 8.022 -0.802 RESID 30 (L): N 119.110 119.110 120.715 -1.605 RESID 30 (L): HA 4.217 4.217 4.714 -0.497 RESID 30 (L): CA 57.252 57.252 57.674 -0.422 RESID 30 (L): CB 40.193 40.193 42.434 -2.241 RESID 30 (L): H 8.143 8.143 7.986 0.157 RESID 31 (L): N 121.655 121.655 114.093 7.562 RESID 31 (L): HA 4.042 4.042 4.246 -0.204 RESID 31 (L): CA 57.247 57.247 56.697 0.550 RESID 31 (L): CB 41.660 41.660 40.956 0.704 RESID 31 (L): H 7.754 7.754 8.015 -0.261 RESID 32 (N): N 116.379 116.379 117.358 -0.979 RESID 32 (N): HA 4.746 4.746 4.648 0.098 RESID 32 (N): CA 53.052 53.052 54.273 -1.222 RESID 32 (N): CB 39.237 39.237 39.491 -0.254 RESID 32 (N): H 7.475 7.475 7.757 -0.282 RESID 33 (G): N 106.130 106.130 107.473 -1.343 RESID 33 (G): CA 45.811 45.811 44.884 0.927 RESID 33 (G): H 7.674 7.674 7.855 -0.181 RESID 34 (M): N 118.621 118.621 118.388 0.233 RESID 34 (M): HA 4.527 4.527 5.028 -0.501 RESID 34 (M): CA 55.077 55.077 54.219 0.858 RESID 34 (M): CB 32.646 32.646 35.079 -2.433 RESID 34 (M): H 7.731 7.731 7.414 0.317 RESID 35 (K): N 117.415 117.415 122.996 -5.581 RESID 35 (K): HA 4.673 4.673 4.408 0.265 RESID 35 (K): CA 54.117 54.117 56.557 -2.440 RESID 35 (K): CB 34.837 34.837 33.134 1.703 RESID 35 (K): H 8.594 8.594 8.947 -0.353 RESID 36 (K): N 122.938 122.938 121.417 1.521 RESID 36 (K): HA 3.816 3.816 3.063 0.753 RESID 36 (K): CA 61.319 61.319 58.758 2.561 RESID 36 (K): CB 32.233 32.233 31.787 0.446 RESID 36 (K): H 9.050 9.050 8.829 0.221 RESID 37 (E): N 114.163 114.163 118.507 -4.344 RESID 37 (E): HA 4.049 4.049 4.095 -0.046 RESID 37 (E): CA 59.738 59.738 58.908 0.830 RESID 37 (E): CB 28.530 28.530 28.597 -0.067 RESID 37 (E): H 9.129 9.129 8.674 0.455 RESID 38 (D): N 119.868 119.868 118.163 1.705 RESID 38 (D): HA 4.202 4.202 4.096 0.106 RESID 38 (D): CA 56.900 56.900 56.569 0.331 RESID 38 (D): CB 40.180 40.180 41.366 -1.186 RESID 38 (D): H 7.829 7.829 7.683 0.146 RESID 39 (F): N 116.115 116.115 112.460 3.655 RESID 39 (F): HA 4.745 4.745 5.152 -0.407 RESID 39 (F): CA 57.464 57.464 54.822 2.642 RESID 39 (F): CB 40.396 40.396 38.075 2.321 RESID 39 (F): H 7.909 7.909 6.960 0.949 RESID 40 (L): N 122.224 122.224 123.860 -1.636 RESID 40 (L): HA 3.896 3.896 4.385 -0.489 RESID 40 (L): CA 56.197 56.197 54.100 2.097 RESID 40 (L): CB 43.590 43.590 42.331 1.259 RESID 40 (L): H 6.974 6.974 7.462 -0.488 RESID 41 (V): N 127.077 127.077 126.080 0.997 RESID 41 (V): HA 3.862 3.862 4.370 -0.508 RESID 41 (V): CA 61.739 61.739 61.054 0.684 RESID 41 (V): CB 33.333 33.333 34.109 -0.776 RESID 41 (V): H 8.648 8.648 7.996 0.652 RESID 42 (K): N 123.896 123.896 126.262 -2.366 RESID 42 (K): HA 4.387 4.387 4.430 -0.043 RESID 42 (K): CA 55.341 55.341 53.844 1.497 RESID 42 (K): CB 33.813 33.813 34.511 -0.698 RESID 42 (K): H 8.077 8.077 8.275 -0.198 RESID 43 (D): N 122.944 122.944 119.127 3.817 RESID 43 (D): HA 4.534 4.534 4.378 0.156 RESID 43 (D): CA 54.327 54.327 56.292 -1.965 RESID 43 (D): CB 41.138 41.138 41.418 -0.280 RESID 43 (D): H 8.332 8.332 8.107 0.225 RESID 44 (T): N 113.734 113.734 113.487 0.247 RESID 44 (T): HA 4.184 4.184 4.411 -0.227 RESID 44 (T): CA 61.564 61.564 61.656 -0.092 RESID 44 (T): CB 69.719 69.719 69.957 -0.238 RESID 44 (T): H 7.950 7.950 7.461 0.489 RESID 45 (E): N 122.650 122.650 122.444 0.206 RESID 45 (E): HA 4.163 4.163 3.941 0.222 RESID 45 (E): CA 56.427 56.427 57.251 -0.824 RESID 45 (E): CB 30.177 30.177 27.725 2.452 RESID 45 (E): H 8.289 8.289 8.734 -0.445 RESID 46 (E): N 121.892 121.892 118.993 2.899 RESID 46 (E): HA 4.145 4.145 4.277 -0.132 RESID 46 (E): CA 56.355 56.355 55.889 0.466 RESID 46 (E): CB 30.442 30.442 30.740 -0.298 RESID 46 (E): H 8.192 8.192 8.307 -0.115 N HA C CA CB H RESID -2 (S): 2.666 -0.109 ----- -0.581 -1.345 0.922 RESID -1 (M): 3.096 0.196 ----- -0.861 0.458 0.550 RESID 0 (G): 0.562 ----- ----- 0.613 ----- -0.092 RESID 1 (N): -2.086 -0.211 ----- 0.381 -0.370 0.425 RESID 2 (S): -3.635 -0.217 ----- 0.006 -0.872 -0.440 RESID 3 (S): 0.532 -0.164 ----- 0.005 1.170 -0.145 RESID 4 (K): 1.504 -0.227 ----- 0.620 -2.429 0.424 RESID 5 (G): -1.163 ----- ----- 0.139 ----- -0.245 RESID 6 (V): -8.577 0.505 ----- -0.193 1.364 -0.302 RESID 7 (Y): -2.918 -0.760 ----- 1.411 -0.730 0.143 RESID 8 (Y): -0.115 0.037 ----- -0.651 -1.050 -0.584 RESID 9 (R): 0.243 0.066 ----- 0.663 0.321 0.869 RESID 10 (N): 2.090 0.217 ----- -1.475 -2.159 -0.107 RESID 11 (E): -0.067 -0.076 ----- -0.220 0.343 0.424 RESID 12 (E): -1.822 0.043 ----- -0.271 -0.525 -1.129 RESID 13 (G): -0.291 ----- ----- 0.088 ----- -0.009 RESID 14 (Q): 1.847 -0.162 ----- 0.324 -0.865 -0.089 RESID 15 (T): -1.006 0.077 ----- -0.141 2.212 0.037 RESID 16 (W): -4.407 -0.000 ----- 1.220 0.585 -0.016 RESID 17 (S): -0.796 -0.004 ----- -0.944 0.802 -0.388 RESID 18 (G): ----- ----- ----- 0.071 ----- ----- RESID 19 (V): -2.097 -0.467 ----- -0.699 0.870 -0.941 RESID 20 (G): -3.904 ----- ----- -1.723 ----- -0.125 RESID 21 (R): -4.742 -1.100 ----- 2.962 ----- -1.875 RESID 22 (Q): 1.259 -0.718 ----- 0.503 -2.000 -2.067 RESID 23 (P): ----- 0.164 ----- -1.494 -0.023 ----- RESID 24 (R): 4.063 -0.447 ----- 0.708 0.306 0.611 RESID 25 (W): -4.044 -0.385 ----- 0.155 -1.341 -0.471 RESID 26 (L): 3.063 -0.370 ----- -1.170 -0.191 -0.992 RESID 27 (K): -0.099 -0.378 ----- 0.015 -0.517 -0.061 RESID 28 (E): -2.172 -0.297 ----- 0.177 0.072 0.547 RESID 29 (A): 1.421 0.019 ----- 0.442 -0.328 -0.802 RESID 30 (L): -1.605 -0.497 ----- -0.422 -2.241 0.157 RESID 31 (L): 7.562 -0.204 ----- 0.550 0.704 -0.261 RESID 32 (N): -0.979 0.098 ----- -1.222 -0.254 -0.282 RESID 33 (G): -1.343 ----- ----- 0.927 ----- -0.181 RESID 34 (M): 0.233 -0.501 ----- 0.858 -2.433 0.317 RESID 35 (K): -5.581 0.265 ----- -2.440 1.703 -0.353 RESID 36 (K): 1.521 0.753 ----- 2.561 0.446 0.221 RESID 37 (E): -4.344 -0.046 ----- 0.830 -0.067 0.455 RESID 38 (D): 1.705 0.106 ----- 0.331 -1.186 0.146 RESID 39 (F): 3.655 -0.407 ----- 2.642 2.321 0.949 RESID 40 (L): -1.636 -0.489 ----- 2.097 1.259 -0.488 RESID 41 (V): 0.997 -0.508 ----- 0.684 -0.776 0.652 RESID 42 (K): -2.366 -0.043 ----- 1.497 -0.698 -0.198 RESID 43 (D): 3.817 0.156 ----- -1.965 -0.280 0.225 RESID 44 (T): 0.247 -0.227 ----- -0.092 -0.238 0.489 RESID 45 (E): 0.206 0.222 ----- -0.824 2.452 -0.445 RESID 46 (E): 2.899 -0.132 ----- 0.466 -0.298 -0.115 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 48 Average Difference: 0.157 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 56 Average Difference: 0.138 +/- 0.457 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: 1.134 ppm Count: 50 Average Difference: -0.102 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 43 Average Difference: 0.071 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 48 Average Difference: 0.095 +/- 0.623 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 126.906 -6.061 RESID -3 (H): HA 4.532 4.532 4.685 -0.153 RESID -3 (H): CA 55.523 55.523 55.196 0.327 RESID -3 (H): CB 29.612 29.612 32.330 -2.717 RESID -3 (H): H 8.599 8.599 8.088 0.511 RESID -2 (S): N 117.754 117.754 121.541 -3.787 RESID -2 (S): HA 4.295 4.295 4.163 0.132 RESID -2 (S): CA 58.301 58.301 60.149 -1.848 RESID -2 (S): CB 63.759 63.759 63.519 0.240 RESID -2 (S): H 8.407 8.407 8.406 0.001 RESID -1 (M): N 122.201 122.201 118.085 4.116 RESID -1 (M): HA 4.371 4.371 4.711 -0.340 RESID -1 (M): CA 55.513 55.513 54.462 1.051 RESID -1 (M): CB 32.610 32.610 35.523 -2.913 RESID -1 (M): H 8.467 8.467 7.407 1.060 RESID 0 (G): N 109.518 109.518 107.116 2.402 RESID 0 (G): CA 45.367 45.367 44.547 0.820 RESID 0 (G): H 8.303 8.303 8.324 -0.021 RESID 1 (N): N 118.803 118.803 118.642 0.161 RESID 1 (N): HA 4.606 4.606 4.744 -0.138 RESID 1 (N): CA 53.256 53.256 52.453 0.803 RESID 1 (N): CB 38.894 38.894 37.430 1.464 RESID 1 (N): H 8.275 8.275 8.461 -0.186 RESID 2 (S): N 115.840 115.840 115.560 0.280 RESID 2 (S): HA 4.310 4.310 4.563 -0.253 RESID 2 (S): CA 58.559 58.559 58.120 0.439 RESID 2 (S): CB 63.659 63.659 64.628 -0.969 RESID 2 (S): H 8.224 8.224 7.937 0.287 RESID 3 (S): N 117.557 117.557 118.843 -1.286 RESID 3 (S): HA 4.304 4.304 4.502 -0.198 RESID 3 (S): CA 58.541 58.541 58.159 0.382 RESID 3 (S): CB 63.661 63.661 64.201 -0.540 RESID 3 (S): H 8.228 8.228 7.718 0.510 RESID 4 (K): N 122.301 122.301 122.587 -0.286 RESID 4 (K): HA 4.181 4.181 4.158 0.023 RESID 4 (K): CA 56.483 56.483 56.678 -0.195 RESID 4 (K): CB 32.782 32.782 32.467 0.315 RESID 4 (K): H 8.192 8.192 8.211 -0.019 RESID 5 (G): N 109.122 109.122 107.367 1.755 RESID 5 (G): CA 45.543 45.543 45.047 0.496 RESID 5 (G): H 8.275 8.275 8.273 0.002 RESID 6 (V): N 117.135 117.135 120.972 -3.837 RESID 6 (V): HA 4.415 4.415 4.828 -0.413 RESID 6 (V): CA 60.773 60.773 58.716 2.057 RESID 6 (V): CB 33.830 33.830 33.335 0.495 RESID 6 (V): H 7.522 7.522 7.608 -0.086 RESID 7 (Y): N 120.317 120.317 116.532 3.785 RESID 7 (Y): HA 4.381 4.381 5.321 -0.940 RESID 7 (Y): CA 56.492 56.492 56.418 0.074 RESID 7 (Y): CB 39.131 39.131 42.485 -3.354 RESID 7 (Y): H 7.929 7.929 8.713 -0.784 RESID 8 (Y): N 117.105 117.105 122.646 -5.541 RESID 8 (Y): HA 5.326 5.326 5.082 0.244 RESID 8 (Y): CA 56.891 56.891 58.598 -1.707 RESID 8 (Y): CB 41.298 41.298 39.870 1.428 RESID 8 (Y): H 8.646 8.646 9.592 -0.946 RESID 9 (R): N 122.698 122.698 126.178 -3.480 RESID 9 (R): HA 5.549 5.549 5.500 0.049 RESID 9 (R): CA 54.797 54.797 54.046 0.751 RESID 9 (R): CB 35.578 35.578 34.354 1.224 RESID 9 (R): H 9.373 9.373 8.069 1.304 RESID 10 (N): N 122.244 122.244 121.582 0.662 RESID 10 (N): HA 4.952 4.952 4.711 0.241 RESID 10 (N): CA 49.964 49.964 51.470 -1.506 RESID 10 (N): CB 38.555 38.555 40.931 -2.376 RESID 10 (N): H 7.651 7.651 7.781 -0.130 RESID 11 (E): N 118.795 118.795 119.331 -0.536 RESID 11 (E): HA 3.922 3.922 4.005 -0.083 RESID 11 (E): CA 58.786 58.786 59.080 -0.294 RESID 11 (E): CB 28.995 28.995 28.676 0.319 RESID 11 (E): H 8.889 8.889 8.547 0.342 RESID 12 (E): N 116.576 116.576 118.514 -1.938 RESID 12 (E): HA 4.122 4.122 4.096 0.026 RESID 12 (E): CA 56.230 56.230 56.252 -0.022 RESID 12 (E): CB 29.389 29.389 29.716 -0.327 RESID 12 (E): H 7.280 7.280 8.391 -1.111 RESID 13 (G): N 106.901 106.901 107.604 -0.703 RESID 13 (G): CA 45.135 45.135 45.263 -0.128 RESID 13 (G): H 7.732 7.732 7.676 0.056 RESID 14 (Q): N 121.137 121.137 119.075 2.062 RESID 14 (Q): HA 4.126 4.126 4.297 -0.171 RESID 14 (Q): CA 56.109 56.109 55.457 0.652 RESID 14 (Q): CB 28.095 28.095 28.675 -0.580 RESID 14 (Q): H 7.737 7.737 7.840 -0.103 RESID 15 (T): N 109.710 109.710 109.907 -0.197 RESID 15 (T): HA 5.829 5.829 5.788 0.041 RESID 15 (T): CA 60.280 60.280 60.625 -0.345 RESID 15 (T): CB 73.126 73.126 71.183 1.943 RESID 15 (T): H 8.351 8.351 8.434 -0.083 RESID 16 (W): N 122.132 122.132 126.901 -4.769 RESID 16 (W): HA 5.275 5.275 5.229 0.047 RESID 16 (W): CA 56.638 56.638 56.121 0.517 RESID 16 (W): CB 32.266 32.266 32.175 0.091 RESID 16 (W): H 9.480 9.480 9.100 0.380 RESID 17 (S): N 124.023 124.023 122.980 1.043 RESID 17 (S): HA 4.231 4.231 4.422 -0.191 RESID 17 (S): CA 59.522 59.522 59.948 -0.426 RESID 17 (S): CB 64.161 64.161 63.652 0.509 RESID 17 (S): H 8.802 8.802 9.070 -0.268 RESID 18 (G): CA 44.228 44.228 44.210 0.018 RESID 19 (V): N 117.282 117.282 119.208 -1.926 RESID 19 (V): HA 3.799 3.799 4.444 -0.645 RESID 19 (V): CA 60.724 60.724 60.816 -0.092 RESID 19 (V): CB 34.256 34.256 34.109 0.147 RESID 19 (V): H 6.540 6.540 7.464 -0.924 RESID 20 (G): N 111.415 111.415 111.390 0.025 RESID 20 (G): CA 44.618 44.618 45.069 -0.451 RESID 20 (G): H 8.348 8.348 8.685 -0.337 RESID 21 (R): N 118.607 118.607 120.143 -1.536 RESID 21 (R): HA 3.598 3.598 3.918 -0.320 RESID 21 (R): CA 57.420 57.420 57.128 0.292 RESID 21 (R): H 6.840 6.840 8.434 -1.594 RESID 22 (Q): N 119.299 119.299 117.783 1.516 RESID 22 (Q): HA 2.702 2.702 3.378 -0.676 RESID 22 (Q): CA 52.780 52.780 52.520 0.260 RESID 22 (Q): CB 27.170 27.170 29.881 -2.711 RESID 22 (Q): H 6.214 6.214 8.027 -1.813 RESID 23 (P): HA 4.387 4.387 4.070 0.317 RESID 23 (P): CA 60.514 60.514 61.955 -1.441 RESID 23 (P): CB 32.182 32.182 31.797 0.386 RESID 24 (R): N 123.469 123.469 120.018 3.451 RESID 24 (R): HA 3.482 3.482 3.900 -0.418 RESID 24 (R): CA 59.864 59.864 58.590 1.274 RESID 24 (R): CB 29.478 29.478 29.773 -0.295 RESID 24 (R): H 9.154 9.154 8.625 0.529 RESID 25 (W): N 113.687 113.687 116.369 -2.682 RESID 25 (W): HA 4.094 4.094 4.625 -0.531 RESID 25 (W): CA 58.573 58.573 55.479 3.094 RESID 25 (W): CB 27.025 27.025 28.300 -1.275 RESID 25 (W): H 7.813 7.813 6.978 0.835 RESID 26 (L): N 125.176 125.176 124.319 0.857 RESID 26 (L): HA 3.284 3.284 4.081 -0.797 RESID 26 (L): CA 56.386 56.386 57.329 -0.943 RESID 26 (L): CB 40.308 40.308 41.321 -1.013 RESID 26 (L): H 5.622 5.622 7.516 -1.894 RESID 27 (K): N 119.347 119.347 118.213 1.134 RESID 27 (K): HA 3.466 3.466 3.910 -0.444 RESID 27 (K): CA 59.677 59.677 59.406 0.271 RESID 27 (K): CB 31.577 31.577 31.655 -0.078 RESID 27 (K): H 7.264 7.264 7.490 -0.226 RESID 28 (E): N 116.166 116.166 119.635 -3.469 RESID 28 (E): HA 3.738 3.738 4.046 -0.308 RESID 28 (E): CA 59.145 59.145 59.213 -0.068 RESID 28 (E): CB 29.180 29.180 28.833 0.347 RESID 28 (E): H 8.355 8.355 8.350 0.005 RESID 29 (A): N 122.540 122.540 120.638 1.902 RESID 29 (A): HA 4.187 4.187 4.191 -0.004 RESID 29 (A): CA 55.364 55.364 54.550 0.814 RESID 29 (A): CB 18.505 18.505 18.352 0.153 RESID 29 (A): H 7.220 7.220 7.522 -0.302 RESID 30 (L): N 119.110 119.110 121.027 -1.917 RESID 30 (L): HA 4.217 4.217 4.589 -0.372 RESID 30 (L): CA 57.252 57.252 57.606 -0.354 RESID 30 (L): CB 40.193 40.193 42.387 -2.194 RESID 30 (L): H 8.143 8.143 7.673 0.470 RESID 31 (L): N 121.655 121.655 115.315 6.340 RESID 31 (L): HA 4.042 4.042 4.193 -0.151 RESID 31 (L): CA 57.247 57.247 56.998 0.249 RESID 31 (L): CB 41.660 41.660 41.156 0.504 RESID 31 (L): H 7.754 7.754 8.305 -0.551 RESID 32 (N): N 116.379 116.379 117.572 -1.193 RESID 32 (N): HA 4.746 4.746 4.619 0.127 RESID 32 (N): CA 53.052 53.052 54.022 -0.970 RESID 32 (N): CB 39.237 39.237 39.473 -0.236 RESID 32 (N): H 7.475 7.475 7.850 -0.375 RESID 33 (G): N 106.130 106.130 107.766 -1.636 RESID 33 (G): CA 45.811 45.811 44.906 0.905 RESID 33 (G): H 7.674 7.674 7.831 -0.157 RESID 34 (M): N 118.621 118.621 115.976 2.645 RESID 34 (M): HA 4.527 4.527 4.970 -0.443 RESID 34 (M): CA 55.077 55.077 54.438 0.639 RESID 34 (M): CB 32.646 32.646 35.887 -3.241 RESID 34 (M): H 7.731 7.731 7.352 0.379 RESID 35 (K): N 117.415 117.415 119.889 -2.474 RESID 35 (K): HA 4.673 4.673 4.557 0.116 RESID 35 (K): CA 54.117 54.117 55.618 -1.501 RESID 35 (K): CB 34.837 34.837 33.367 1.470 RESID 35 (K): H 8.594 8.594 8.289 0.305 RESID 36 (K): N 122.938 122.938 120.639 2.299 RESID 36 (K): HA 3.816 3.816 3.297 0.519 RESID 36 (K): CA 61.319 61.319 58.865 2.454 RESID 36 (K): CB 32.233 32.233 31.506 0.727 RESID 36 (K): H 9.050 9.050 8.751 0.299 RESID 37 (E): N 114.163 114.163 118.990 -4.827 RESID 37 (E): HA 4.049 4.049 4.097 -0.048 RESID 37 (E): CA 59.738 59.738 59.024 0.714 RESID 37 (E): CB 28.530 28.530 28.555 -0.025 RESID 37 (E): H 9.129 9.129 8.575 0.554 RESID 38 (D): N 119.868 119.868 119.242 0.626 RESID 38 (D): HA 4.202 4.202 4.173 0.029 RESID 38 (D): CA 56.900 56.900 57.218 -0.318 RESID 38 (D): CB 40.180 40.180 41.246 -1.066 RESID 38 (D): H 7.829 7.829 7.723 0.106 RESID 39 (F): N 116.115 116.115 112.140 3.975 RESID 39 (F): HA 4.745 4.745 4.905 -0.160 RESID 39 (F): CA 57.464 57.464 55.233 2.231 RESID 39 (F): CB 40.396 40.396 37.936 2.460 RESID 39 (F): H 7.909 7.909 6.778 1.131 RESID 40 (L): N 122.224 122.224 124.330 -2.106 RESID 40 (L): HA 3.896 3.896 4.046 -0.150 RESID 40 (L): CA 56.197 56.197 54.509 1.688 RESID 40 (L): CB 43.590 43.590 42.197 1.393 RESID 40 (L): H 6.974 6.974 7.281 -0.307 RESID 41 (V): N 127.077 127.077 122.057 5.020 RESID 41 (V): HA 3.862 3.862 4.538 -0.676 RESID 41 (V): CA 61.739 61.739 59.302 2.437 RESID 41 (V): CB 33.333 33.333 34.959 -1.626 RESID 41 (V): H 8.648 8.648 8.594 0.054 RESID 42 (K): N 123.896 123.896 121.961 1.935 RESID 42 (K): HA 4.387 4.387 4.527 -0.140 RESID 42 (K): CA 55.341 55.341 54.433 0.908 RESID 42 (K): CB 33.813 33.813 34.648 -0.835 RESID 42 (K): H 8.077 8.077 8.252 -0.175 RESID 43 (D): N 122.944 122.944 119.905 3.039 RESID 43 (D): HA 4.534 4.534 4.507 0.027 RESID 43 (D): CA 54.327 54.327 56.804 -2.477 RESID 43 (D): CB 41.138 41.138 41.012 0.126 RESID 43 (D): H 8.332 8.332 8.349 -0.017 RESID 44 (T): N 113.734 113.734 115.124 -1.390 RESID 44 (T): HA 4.184 4.184 4.464 -0.280 RESID 44 (T): CA 61.564 61.564 62.348 -0.784 RESID 44 (T): CB 69.719 69.719 69.743 -0.024 RESID 44 (T): H 7.950 7.950 7.657 0.293 RESID 45 (E): N 122.650 122.650 122.778 -0.128 RESID 45 (E): HA 4.163 4.163 3.865 0.298 RESID 45 (E): CA 56.427 56.427 57.148 -0.721 RESID 45 (E): CB 30.177 30.177 28.247 1.930 RESID 45 (E): H 8.289 8.289 8.961 -0.672 RESID 46 (E): N 121.892 121.892 119.152 2.740 RESID 46 (E): HA 4.145 4.145 4.536 -0.391 RESID 46 (E): CA 56.355 56.355 55.592 0.763 RESID 46 (E): CB 30.442 30.442 30.823 -0.381 RESID 46 (E): H 8.192 8.192 8.200 -0.008 N HA C CA CB H RESID -2 (S): -3.787 0.132 ----- -1.848 0.240 0.001 RESID -1 (M): 4.116 -0.340 ----- 1.051 -2.913 1.060 RESID 0 (G): 2.402 ----- ----- 0.820 ----- -0.021 RESID 1 (N): 0.161 -0.138 ----- 0.803 1.464 -0.186 RESID 2 (S): 0.280 -0.253 ----- 0.439 -0.969 0.287 RESID 3 (S): -1.286 -0.198 ----- 0.382 -0.540 0.510 RESID 4 (K): -0.286 0.023 ----- -0.195 0.315 -0.019 RESID 5 (G): 1.755 ----- ----- 0.496 ----- 0.002 RESID 6 (V): -3.837 -0.413 ----- 2.057 0.495 -0.086 RESID 7 (Y): 3.785 -0.940 ----- 0.074 -3.354 -0.784 RESID 8 (Y): -5.541 0.244 ----- -1.707 1.428 -0.946 RESID 9 (R): -3.480 0.049 ----- 0.751 1.224 1.304 RESID 10 (N): 0.662 0.241 ----- -1.506 -2.376 -0.130 RESID 11 (E): -0.536 -0.083 ----- -0.294 0.319 0.342 RESID 12 (E): -1.938 0.026 ----- -0.022 -0.327 -1.111 RESID 13 (G): -0.703 ----- ----- -0.128 ----- 0.056 RESID 14 (Q): 2.062 -0.171 ----- 0.652 -0.580 -0.103 RESID 15 (T): -0.197 0.041 ----- -0.345 1.943 -0.083 RESID 16 (W): -4.769 0.047 ----- 0.517 0.091 0.380 RESID 17 (S): 1.043 -0.191 ----- -0.426 0.509 -0.268 RESID 18 (G): ----- ----- ----- 0.018 ----- ----- RESID 19 (V): -1.926 -0.645 ----- -0.092 0.147 -0.924 RESID 20 (G): 0.025 ----- ----- -0.451 ----- -0.337 RESID 21 (R): -1.536 -0.320 ----- 0.292 ----- -1.594 RESID 22 (Q): 1.516 -0.676 ----- 0.260 -2.711 -1.813 RESID 23 (P): ----- 0.317 ----- -1.441 0.386 ----- RESID 24 (R): 3.451 -0.418 ----- 1.274 -0.295 0.529 RESID 25 (W): -2.682 -0.531 ----- 3.094 -1.275 0.835 RESID 26 (L): 0.857 -0.797 ----- -0.943 -1.013 -1.894 RESID 27 (K): 1.134 -0.444 ----- 0.271 -0.078 -0.226 RESID 28 (E): -3.469 -0.308 ----- -0.068 0.347 0.005 RESID 29 (A): 1.902 -0.004 ----- 0.814 0.153 -0.302 RESID 30 (L): -1.917 -0.372 ----- -0.354 -2.194 0.470 RESID 31 (L): 6.340 -0.151 ----- 0.249 0.504 -0.551 RESID 32 (N): -1.193 0.127 ----- -0.970 -0.236 -0.375 RESID 33 (G): -1.636 ----- ----- 0.905 ----- -0.157 RESID 34 (M): 2.645 -0.443 ----- 0.639 -3.241 0.379 RESID 35 (K): -2.474 0.116 ----- -1.501 1.470 0.305 RESID 36 (K): 2.299 0.519 ----- 2.454 0.727 0.299 RESID 37 (E): -4.827 -0.048 ----- 0.714 -0.025 0.554 RESID 38 (D): 0.626 0.029 ----- -0.318 -1.066 0.106 RESID 39 (F): 3.975 -0.160 ----- 2.231 2.460 1.131 RESID 40 (L): -2.106 -0.150 ----- 1.688 1.393 -0.307 RESID 41 (V): 5.020 -0.676 ----- 2.437 -1.626 0.054 RESID 42 (K): 1.935 -0.140 ----- 0.908 -0.835 -0.175 RESID 43 (D): 3.039 0.027 ----- -2.477 0.126 -0.017 RESID 44 (T): -1.390 -0.280 ----- -0.784 -0.024 0.293 RESID 45 (E): -0.128 0.298 ----- -0.721 1.930 -0.672 RESID 46 (E): 2.740 -0.391 ----- 0.763 -0.381 -0.008 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 48 Average Difference: 0.082 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 56 Average Difference: 0.153 +/- 0.450 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: 1.154 ppm Count: 50 Average Difference: -0.216 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 43 Average Difference: 0.258 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 48 Average Difference: 0.077 +/- 0.670 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 125.916 -5.071 RESID -3 (H): HA 4.532 4.532 4.751 -0.219 RESID -3 (H): CA 55.523 55.523 54.764 0.759 RESID -3 (H): CB 29.612 29.612 31.179 -1.567 RESID -3 (H): H 8.599 8.599 8.036 0.563 RESID -2 (S): N 117.754 117.754 121.206 -3.452 RESID -2 (S): HA 4.295 4.295 4.179 0.116 RESID -2 (S): CA 58.301 58.301 60.034 -1.733 RESID -2 (S): CB 63.759 63.759 63.457 0.302 RESID -2 (S): H 8.407 8.407 8.613 -0.206 RESID -1 (M): N 122.201 122.201 117.423 4.778 RESID -1 (M): HA 4.371 4.371 4.791 -0.420 RESID -1 (M): CA 55.513 55.513 55.303 0.209 RESID -1 (M): CB 32.610 32.610 35.709 -3.099 RESID -1 (M): H 8.467 8.467 7.440 1.027 RESID 0 (G): N 109.518 109.518 109.028 0.490 RESID 0 (G): CA 45.367 45.367 45.230 0.137 RESID 0 (G): H 8.303 8.303 8.380 -0.077 RESID 1 (N): N 118.803 118.803 120.737 -1.934 RESID 1 (N): HA 4.606 4.606 5.085 -0.479 RESID 1 (N): CA 53.256 53.256 52.467 0.789 RESID 1 (N): CB 38.894 38.894 39.548 -0.654 RESID 1 (N): H 8.275 8.275 8.540 -0.265 RESID 2 (S): N 115.840 115.840 116.175 -0.335 RESID 2 (S): HA 4.310 4.310 4.523 -0.213 RESID 2 (S): CA 58.559 58.559 58.856 -0.297 RESID 2 (S): CB 63.659 63.659 63.145 0.514 RESID 2 (S): H 8.224 8.224 8.290 -0.066 RESID 3 (S): N 117.557 117.557 118.708 -1.151 RESID 3 (S): HA 4.304 4.304 4.239 0.065 RESID 3 (S): CA 58.541 58.541 59.049 -0.508 RESID 3 (S): CB 63.661 63.661 63.726 -0.065 RESID 3 (S): H 8.228 8.228 7.659 0.569 RESID 4 (K): N 122.301 122.301 123.391 -1.090 RESID 4 (K): HA 4.181 4.181 4.135 0.046 RESID 4 (K): CA 56.483 56.483 56.662 -0.179 RESID 4 (K): CB 32.782 32.782 32.471 0.311 RESID 4 (K): H 8.192 8.192 8.099 0.093 RESID 5 (G): N 109.122 109.122 107.776 1.346 RESID 5 (G): CA 45.543 45.543 45.251 0.292 RESID 5 (G): H 8.275 8.275 8.392 -0.117 RESID 6 (V): N 117.135 117.135 120.393 -3.258 RESID 6 (V): HA 4.415 4.415 4.796 -0.381 RESID 6 (V): CA 60.773 60.773 58.410 2.363 RESID 6 (V): CB 33.830 33.830 34.517 -0.687 RESID 6 (V): H 7.522 7.522 7.614 -0.092 RESID 7 (Y): N 120.317 120.317 113.476 6.841 RESID 7 (Y): HA 4.381 4.381 5.427 -1.046 RESID 7 (Y): CA 56.492 56.492 55.942 0.550 RESID 7 (Y): CB 39.131 39.131 39.962 -0.831 RESID 7 (Y): H 7.929 7.929 8.233 -0.304 RESID 8 (Y): N 117.105 117.105 121.139 -4.034 RESID 8 (Y): HA 5.326 5.326 5.259 0.067 RESID 8 (Y): CA 56.891 56.891 58.523 -1.632 RESID 8 (Y): CB 41.298 41.298 40.152 1.146 RESID 8 (Y): H 8.646 8.646 9.203 -0.557 RESID 9 (R): N 122.698 122.698 124.436 -1.738 RESID 9 (R): HA 5.549 5.549 5.318 0.231 RESID 9 (R): CA 54.797 54.797 54.335 0.462 RESID 9 (R): CB 35.578 35.578 34.501 1.077 RESID 9 (R): H 9.373 9.373 8.234 1.139 RESID 10 (N): N 122.244 122.244 120.567 1.677 RESID 10 (N): HA 4.952 4.952 4.799 0.153 RESID 10 (N): CA 49.964 49.964 52.189 -2.225 RESID 10 (N): CB 38.555 38.555 40.340 -1.785 RESID 10 (N): H 7.651 7.651 7.900 -0.249 RESID 11 (E): N 118.795 118.795 118.795 0.000 RESID 11 (E): HA 3.922 3.922 3.961 -0.039 RESID 11 (E): CA 58.786 58.786 58.822 -0.036 RESID 11 (E): CB 28.995 28.995 28.956 0.039 RESID 11 (E): H 8.889 8.889 8.735 0.154 RESID 12 (E): N 116.576 116.576 119.126 -2.550 RESID 12 (E): HA 4.122 4.122 4.062 0.060 RESID 12 (E): CA 56.230 56.230 56.277 -0.047 RESID 12 (E): CB 29.389 29.389 29.813 -0.424 RESID 12 (E): H 7.280 7.280 8.305 -1.025 RESID 13 (G): N 106.901 106.901 107.332 -0.431 RESID 13 (G): CA 45.135 45.135 45.135 0.000 RESID 13 (G): H 7.732 7.732 7.647 0.085 RESID 14 (Q): N 121.137 121.137 119.177 1.960 RESID 14 (Q): HA 4.126 4.126 4.368 -0.242 RESID 14 (Q): CA 56.109 56.109 56.136 -0.027 RESID 14 (Q): CB 28.095 28.095 29.073 -0.978 RESID 14 (Q): H 7.737 7.737 7.857 -0.120 RESID 15 (T): N 109.710 109.710 110.161 -0.451 RESID 15 (T): HA 5.829 5.829 5.802 0.027 RESID 15 (T): CA 60.280 60.280 60.567 -0.287 RESID 15 (T): CB 73.126 73.126 71.212 1.914 RESID 15 (T): H 8.351 8.351 8.449 -0.098 RESID 16 (W): N 122.132 122.132 126.411 -4.279 RESID 16 (W): HA 5.275 5.275 5.147 0.128 RESID 16 (W): CA 56.638 56.638 56.463 0.175 RESID 16 (W): CB 32.266 32.266 32.397 -0.131 RESID 16 (W): H 9.480 9.480 9.044 0.436 RESID 17 (S): N 124.023 124.023 123.899 0.124 RESID 17 (S): HA 4.231 4.231 4.604 -0.373 RESID 17 (S): CA 59.522 59.522 60.082 -0.560 RESID 17 (S): CB 64.161 64.161 63.756 0.405 RESID 17 (S): H 8.802 8.802 8.905 -0.103 RESID 18 (G): CA 44.228 44.228 43.982 0.246 RESID 19 (V): N 117.282 117.282 121.942 -4.660 RESID 19 (V): HA 3.799 3.799 4.216 -0.417 RESID 19 (V): CA 60.724 60.724 61.982 -1.258 RESID 19 (V): CB 34.256 34.256 32.452 1.804 RESID 19 (V): H 6.540 6.540 7.676 -1.136 RESID 20 (G): N 111.415 111.415 111.649 -0.234 RESID 20 (G): CA 44.618 44.618 44.618 -0.000 RESID 20 (G): H 8.348 8.348 8.572 -0.224 RESID 21 (R): N 118.607 118.607 119.398 -0.791 RESID 21 (R): HA 3.598 3.598 3.979 -0.381 RESID 21 (R): CA 57.420 57.420 57.396 0.024 RESID 21 (R): H 6.840 6.840 8.465 -1.625 RESID 22 (Q): N 119.299 119.299 116.780 2.519 RESID 22 (Q): HA 2.702 2.702 3.829 -1.127 RESID 22 (Q): CA 52.780 52.780 52.632 0.148 RESID 22 (Q): CB 27.170 27.170 29.787 -2.616 RESID 22 (Q): H 6.214 6.214 8.121 -1.907 RESID 23 (P): HA 4.387 4.387 4.208 0.179 RESID 23 (P): CA 60.514 60.514 61.662 -1.148 RESID 23 (P): CB 32.182 32.182 31.723 0.459 RESID 24 (R): N 123.469 123.469 120.648 2.821 RESID 24 (R): HA 3.482 3.482 3.865 -0.383 RESID 24 (R): CA 59.864 59.864 58.901 0.963 RESID 24 (R): CB 29.478 29.478 29.658 -0.180 RESID 24 (R): H 9.154 9.154 8.560 0.594 RESID 25 (W): N 113.687 113.687 116.799 -3.112 RESID 25 (W): HA 4.094 4.094 4.683 -0.589 RESID 25 (W): CA 58.573 58.573 57.239 1.334 RESID 25 (W): CB 27.025 27.025 28.833 -1.808 RESID 25 (W): H 7.813 7.813 7.630 0.183 RESID 26 (L): N 125.176 125.176 124.375 0.801 RESID 26 (L): HA 3.284 3.284 3.884 -0.600 RESID 26 (L): CA 56.386 56.386 57.994 -1.608 RESID 26 (L): CB 40.308 40.308 41.003 -0.695 RESID 26 (L): H 5.622 5.622 7.142 -1.520 RESID 27 (K): N 119.347 119.347 117.334 2.013 RESID 27 (K): HA 3.466 3.466 3.878 -0.412 RESID 27 (K): CA 59.677 59.677 59.350 0.327 RESID 27 (K): CB 31.577 31.577 31.614 -0.037 RESID 27 (K): H 7.264 7.264 7.583 -0.319 RESID 28 (E): N 116.166 116.166 120.177 -4.011 RESID 28 (E): HA 3.738 3.738 4.038 -0.300 RESID 28 (E): CA 59.145 59.145 58.904 0.241 RESID 28 (E): CB 29.180 29.180 28.964 0.216 RESID 28 (E): H 8.355 8.355 7.758 0.597 RESID 29 (A): N 122.540 122.540 120.930 1.610 RESID 29 (A): HA 4.187 4.187 4.114 0.073 RESID 29 (A): CA 55.364 55.364 54.656 0.708 RESID 29 (A): CB 18.505 18.505 18.501 0.004 RESID 29 (A): H 7.220 7.220 7.714 -0.494 RESID 30 (L): N 119.110 119.110 120.503 -1.393 RESID 30 (L): HA 4.217 4.217 4.558 -0.341 RESID 30 (L): CA 57.252 57.252 57.774 -0.522 RESID 30 (L): CB 40.193 40.193 42.607 -2.414 RESID 30 (L): H 8.143 8.143 7.877 0.266 RESID 31 (L): N 121.655 121.655 115.266 6.389 RESID 31 (L): HA 4.042 4.042 4.238 -0.196 RESID 31 (L): CA 57.247 57.247 56.773 0.474 RESID 31 (L): CB 41.660 41.660 41.087 0.574 RESID 31 (L): H 7.754 7.754 8.135 -0.381 RESID 32 (N): N 116.379 116.379 117.417 -1.038 RESID 32 (N): HA 4.746 4.746 4.639 0.107 RESID 32 (N): CA 53.052 53.052 53.491 -0.439 RESID 32 (N): CB 39.237 39.237 38.503 0.734 RESID 32 (N): H 7.475 7.475 7.567 -0.092 RESID 33 (G): N 106.130 106.130 106.627 -0.497 RESID 33 (G): CA 45.811 45.811 45.114 0.697 RESID 33 (G): H 7.674 7.674 7.771 -0.097 RESID 34 (M): N 118.621 118.621 115.450 3.171 RESID 34 (M): HA 4.527 4.527 4.948 -0.421 RESID 34 (M): CA 55.077 55.077 54.286 0.791 RESID 34 (M): CB 32.646 32.646 36.071 -3.425 RESID 34 (M): H 7.731 7.731 7.492 0.239 RESID 35 (K): N 117.415 117.415 120.790 -3.375 RESID 35 (K): HA 4.673 4.673 4.603 0.070 RESID 35 (K): CA 54.117 54.117 55.721 -1.604 RESID 35 (K): CB 34.837 34.837 33.558 1.279 RESID 35 (K): H 8.594 8.594 8.411 0.183 RESID 36 (K): N 122.938 122.938 121.397 1.541 RESID 36 (K): HA 3.816 3.816 2.891 0.925 RESID 36 (K): CA 61.319 61.319 58.754 2.565 RESID 36 (K): CB 32.233 32.233 31.163 1.070 RESID 36 (K): H 9.050 9.050 8.738 0.312 RESID 37 (E): N 114.163 114.163 118.725 -4.562 RESID 37 (E): HA 4.049 4.049 4.166 -0.117 RESID 37 (E): CA 59.738 59.738 59.458 0.280 RESID 37 (E): CB 28.530 28.530 28.657 -0.127 RESID 37 (E): H 9.129 9.129 8.573 0.556 RESID 38 (D): N 119.868 119.868 119.838 0.030 RESID 38 (D): HA 4.202 4.202 4.377 -0.175 RESID 38 (D): CA 56.900 56.900 57.267 -0.367 RESID 38 (D): CB 40.180 40.180 41.215 -1.036 RESID 38 (D): H 7.829 7.829 7.921 -0.092 RESID 39 (F): N 116.115 116.115 113.355 2.760 RESID 39 (F): HA 4.745 4.745 4.925 -0.180 RESID 39 (F): CA 57.464 57.464 55.448 2.016 RESID 39 (F): CB 40.396 40.396 37.465 2.931 RESID 39 (F): H 7.909 7.909 7.096 0.813 RESID 40 (L): N 122.224 122.224 124.712 -2.488 RESID 40 (L): HA 3.896 3.896 4.321 -0.425 RESID 40 (L): CA 56.197 56.197 54.861 1.335 RESID 40 (L): CB 43.590 43.590 42.139 1.451 RESID 40 (L): H 6.974 6.974 7.277 -0.303 RESID 41 (V): N 127.077 127.077 125.577 1.500 RESID 41 (V): HA 3.862 3.862 4.160 -0.298 RESID 41 (V): CA 61.739 61.739 60.946 0.793 RESID 41 (V): CB 33.333 33.333 33.915 -0.582 RESID 41 (V): H 8.648 8.648 8.437 0.211 RESID 42 (K): N 123.896 123.896 121.882 2.014 RESID 42 (K): HA 4.387 4.387 4.197 0.190 RESID 42 (K): CA 55.341 55.341 53.972 1.369 RESID 42 (K): CB 33.813 33.813 34.326 -0.513 RESID 42 (K): H 8.077 8.077 8.163 -0.086 RESID 43 (D): N 122.944 122.944 118.937 4.007 RESID 43 (D): HA 4.534 4.534 4.508 0.026 RESID 43 (D): CA 54.327 54.327 56.090 -1.763 RESID 43 (D): CB 41.138 41.138 41.159 -0.021 RESID 43 (D): H 8.332 8.332 8.426 -0.094 RESID 44 (T): N 113.734 113.734 111.883 1.851 RESID 44 (T): HA 4.184 4.184 4.426 -0.242 RESID 44 (T): CA 61.564 61.564 61.582 -0.018 RESID 44 (T): CB 69.719 69.719 69.853 -0.134 RESID 44 (T): H 7.950 7.950 7.569 0.381 RESID 45 (E): N 122.650 122.650 119.197 3.453 RESID 45 (E): HA 4.163 4.163 3.863 0.300 RESID 45 (E): CA 56.427 56.427 57.116 -0.689 RESID 45 (E): CB 30.177 30.177 27.814 2.363 RESID 45 (E): H 8.289 8.289 8.784 -0.495 RESID 46 (E): N 121.892 121.892 118.794 3.098 RESID 46 (E): HA 4.145 4.145 4.548 -0.403 RESID 46 (E): CA 56.355 56.355 55.057 1.298 RESID 46 (E): CB 30.442 30.442 30.968 -0.526 RESID 46 (E): H 8.192 8.192 8.113 0.079 N HA C CA CB H RESID -2 (S): -3.452 0.116 ----- -1.733 0.302 -0.206 RESID -1 (M): 4.778 -0.420 ----- 0.209 -3.099 1.027 RESID 0 (G): 0.490 ----- ----- 0.137 ----- -0.077 RESID 1 (N): -1.934 -0.479 ----- 0.789 -0.654 -0.265 RESID 2 (S): -0.335 -0.213 ----- -0.297 0.514 -0.066 RESID 3 (S): -1.151 0.065 ----- -0.508 -0.065 0.569 RESID 4 (K): -1.090 0.046 ----- -0.179 0.311 0.093 RESID 5 (G): 1.346 ----- ----- 0.292 ----- -0.117 RESID 6 (V): -3.258 -0.381 ----- 2.363 -0.687 -0.092 RESID 7 (Y): 6.841 -1.046 ----- 0.550 -0.831 -0.304 RESID 8 (Y): -4.034 0.067 ----- -1.632 1.146 -0.557 RESID 9 (R): -1.738 0.231 ----- 0.462 1.077 1.139 RESID 10 (N): 1.677 0.153 ----- -2.225 -1.785 -0.249 RESID 11 (E): 0.000 -0.039 ----- -0.036 0.039 0.154 RESID 12 (E): -2.550 0.060 ----- -0.047 -0.424 -1.025 RESID 13 (G): -0.431 ----- ----- 0.000 ----- 0.085 RESID 14 (Q): 1.960 -0.242 ----- -0.027 -0.978 -0.120 RESID 15 (T): -0.451 0.027 ----- -0.287 1.914 -0.098 RESID 16 (W): -4.279 0.128 ----- 0.175 -0.131 0.436 RESID 17 (S): 0.124 -0.373 ----- -0.560 0.405 -0.103 RESID 18 (G): ----- ----- ----- 0.246 ----- ----- RESID 19 (V): -4.660 -0.417 ----- -1.258 1.804 -1.136 RESID 20 (G): -0.234 ----- ----- -0.000 ----- -0.224 RESID 21 (R): -0.791 -0.381 ----- 0.024 ----- -1.625 RESID 22 (Q): 2.519 -1.127 ----- 0.148 -2.616 -1.907 RESID 23 (P): ----- 0.179 ----- -1.148 0.459 ----- RESID 24 (R): 2.821 -0.383 ----- 0.963 -0.180 0.594 RESID 25 (W): -3.112 -0.589 ----- 1.334 -1.808 0.183 RESID 26 (L): 0.801 -0.600 ----- -1.608 -0.695 -1.520 RESID 27 (K): 2.013 -0.412 ----- 0.327 -0.037 -0.319 RESID 28 (E): -4.011 -0.300 ----- 0.241 0.216 0.597 RESID 29 (A): 1.610 0.073 ----- 0.708 0.004 -0.494 RESID 30 (L): -1.393 -0.341 ----- -0.522 -2.414 0.266 RESID 31 (L): 6.389 -0.196 ----- 0.474 0.574 -0.381 RESID 32 (N): -1.038 0.107 ----- -0.439 0.734 -0.092 RESID 33 (G): -0.497 ----- ----- 0.697 ----- -0.097 RESID 34 (M): 3.171 -0.421 ----- 0.791 -3.425 0.239 RESID 35 (K): -3.375 0.070 ----- -1.604 1.279 0.183 RESID 36 (K): 1.541 0.925 ----- 2.565 1.070 0.312 RESID 37 (E): -4.562 -0.117 ----- 0.280 -0.127 0.556 RESID 38 (D): 0.030 -0.175 ----- -0.367 -1.036 -0.092 RESID 39 (F): 2.760 -0.180 ----- 2.016 2.931 0.813 RESID 40 (L): -2.488 -0.425 ----- 1.335 1.451 -0.303 RESID 41 (V): 1.500 -0.298 ----- 0.793 -0.582 0.211 RESID 42 (K): 2.014 0.190 ----- 1.369 -0.513 -0.086 RESID 43 (D): 4.007 0.026 ----- -1.763 -0.021 -0.094 RESID 44 (T): 1.851 -0.242 ----- -0.018 -0.134 0.381 RESID 45 (E): 3.453 0.300 ----- -0.689 2.363 -0.495 RESID 46 (E): 3.098 -0.403 ----- 1.298 -0.526 0.079 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 48 Average Difference: -0.018 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 56 Average Difference: 0.157 +/- 0.483 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: 1.026 ppm Count: 50 Average Difference: -0.088 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 43 Average Difference: 0.134 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 48 Average Difference: 0.076 +/- 0.612 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 128.392 -7.547 RESID -3 (H): HA 4.532 4.532 4.633 -0.101 RESID -3 (H): CA 55.523 55.523 54.610 0.913 RESID -3 (H): CB 29.612 29.612 30.607 -0.995 RESID -3 (H): H 8.599 8.599 8.160 0.439 RESID -2 (S): N 117.754 117.754 119.548 -1.794 RESID -2 (S): HA 4.295 4.295 4.149 0.146 RESID -2 (S): CA 58.301 58.301 59.899 -1.598 RESID -2 (S): CB 63.759 63.759 63.638 0.121 RESID -2 (S): H 8.407 8.407 8.355 0.052 RESID -1 (M): N 122.201 122.201 116.703 5.498 RESID -1 (M): HA 4.371 4.371 4.687 -0.316 RESID -1 (M): CA 55.513 55.513 54.822 0.691 RESID -1 (M): CB 32.610 32.610 35.758 -3.147 RESID -1 (M): H 8.467 8.467 8.027 0.440 RESID 0 (G): N 109.518 109.518 107.262 2.256 RESID 0 (G): CA 45.367 45.367 45.281 0.087 RESID 0 (G): H 8.303 8.303 8.393 -0.090 RESID 1 (N): N 118.803 118.803 120.840 -2.037 RESID 1 (N): HA 4.606 4.606 4.905 -0.299 RESID 1 (N): CA 53.256 53.256 52.555 0.701 RESID 1 (N): CB 38.894 38.894 39.967 -1.073 RESID 1 (N): H 8.275 8.275 8.743 -0.468 RESID 2 (S): N 115.840 115.840 116.151 -0.311 RESID 2 (S): HA 4.310 4.310 4.542 -0.232 RESID 2 (S): CA 58.559 58.559 58.754 -0.195 RESID 2 (S): CB 63.659 63.659 63.153 0.506 RESID 2 (S): H 8.224 8.224 8.188 0.036 RESID 3 (S): N 117.557 117.557 118.988 -1.431 RESID 3 (S): HA 4.304 4.304 4.206 0.098 RESID 3 (S): CA 58.541 58.541 58.874 -0.333 RESID 3 (S): CB 63.661 63.661 63.927 -0.266 RESID 3 (S): H 8.228 8.228 7.688 0.540 RESID 4 (K): N 122.301 122.301 123.548 -1.247 RESID 4 (K): HA 4.181 4.181 4.121 0.060 RESID 4 (K): CA 56.483 56.483 56.630 -0.147 RESID 4 (K): CB 32.782 32.782 32.442 0.340 RESID 4 (K): H 8.192 8.192 8.057 0.135 RESID 5 (G): N 109.122 109.122 107.203 1.919 RESID 5 (G): CA 45.543 45.543 45.327 0.216 RESID 5 (G): H 8.275 8.275 8.299 -0.024 RESID 6 (V): N 117.135 117.135 120.797 -3.662 RESID 6 (V): HA 4.415 4.415 3.962 0.453 RESID 6 (V): CA 60.773 60.773 59.667 1.106 RESID 6 (V): CB 33.830 33.830 34.276 -0.445 RESID 6 (V): H 7.522 7.522 7.761 -0.239 RESID 7 (Y): N 120.317 120.317 113.326 6.991 RESID 7 (Y): HA 4.381 4.381 5.488 -1.107 RESID 7 (Y): CA 56.492 56.492 55.657 0.835 RESID 7 (Y): CB 39.131 39.131 40.165 -1.034 RESID 7 (Y): H 7.929 7.929 8.293 -0.364 RESID 8 (Y): N 117.105 117.105 121.360 -4.255 RESID 8 (Y): HA 5.326 5.326 5.358 -0.032 RESID 8 (Y): CA 56.891 56.891 58.544 -1.653 RESID 8 (Y): CB 41.298 41.298 40.193 1.105 RESID 8 (Y): H 8.646 8.646 9.260 -0.614 RESID 9 (R): N 122.698 122.698 124.767 -2.069 RESID 9 (R): HA 5.549 5.549 5.420 0.129 RESID 9 (R): CA 54.797 54.797 53.862 0.935 RESID 9 (R): CB 35.578 35.578 33.946 1.632 RESID 9 (R): H 9.373 9.373 8.664 0.709 RESID 10 (N): N 122.244 122.244 123.043 -0.799 RESID 10 (N): HA 4.952 4.952 4.763 0.189 RESID 10 (N): CA 49.964 49.964 51.335 -1.371 RESID 10 (N): CB 38.555 38.555 41.212 -2.657 RESID 10 (N): H 7.651 7.651 7.852 -0.201 RESID 11 (E): N 118.795 118.795 120.076 -1.281 RESID 11 (E): HA 3.922 3.922 3.935 -0.013 RESID 11 (E): CA 58.786 58.786 59.000 -0.214 RESID 11 (E): CB 28.995 28.995 28.581 0.415 RESID 11 (E): H 8.889 8.889 8.698 0.191 RESID 12 (E): N 116.576 116.576 118.822 -2.246 RESID 12 (E): HA 4.122 4.122 4.085 0.037 RESID 12 (E): CA 56.230 56.230 56.471 -0.241 RESID 12 (E): CB 29.389 29.389 30.000 -0.612 RESID 12 (E): H 7.280 7.280 8.367 -1.087 RESID 13 (G): N 106.901 106.901 107.200 -0.299 RESID 13 (G): CA 45.135 45.135 45.111 0.024 RESID 13 (G): H 7.732 7.732 7.769 -0.037 RESID 14 (Q): N 121.137 121.137 118.653 2.484 RESID 14 (Q): HA 4.126 4.126 4.302 -0.176 RESID 14 (Q): CA 56.109 56.109 55.024 1.085 RESID 14 (Q): CB 28.095 28.095 28.979 -0.884 RESID 14 (Q): H 7.737 7.737 7.652 0.085 RESID 15 (T): N 109.710 109.710 111.022 -1.312 RESID 15 (T): HA 5.829 5.829 5.811 0.018 RESID 15 (T): CA 60.280 60.280 60.405 -0.125 RESID 15 (T): CB 73.126 73.126 71.259 1.867 RESID 15 (T): H 8.351 8.351 8.296 0.055 RESID 16 (W): N 122.132 122.132 126.715 -4.583 RESID 16 (W): HA 5.275 5.275 5.177 0.098 RESID 16 (W): CA 56.638 56.638 56.403 0.235 RESID 16 (W): CB 32.266 32.266 32.120 0.146 RESID 16 (W): H 9.480 9.480 9.025 0.455 RESID 17 (S): N 124.023 124.023 123.879 0.144 RESID 17 (S): HA 4.231 4.231 4.519 -0.288 RESID 17 (S): CA 59.522 59.522 60.747 -1.225 RESID 17 (S): CB 64.161 64.161 63.559 0.602 RESID 17 (S): H 8.802 8.802 9.065 -0.263 RESID 18 (G): CA 44.228 44.228 43.921 0.307 RESID 19 (V): N 117.282 117.282 119.339 -2.057 RESID 19 (V): HA 3.799 3.799 4.528 -0.729 RESID 19 (V): CA 60.724 60.724 60.707 0.017 RESID 19 (V): CB 34.256 34.256 34.895 -0.639 RESID 19 (V): H 6.540 6.540 7.583 -1.043 RESID 20 (G): N 111.415 111.415 111.429 -0.014 RESID 20 (G): CA 44.618 44.618 44.882 -0.264 RESID 20 (G): H 8.348 8.348 8.800 -0.452 RESID 21 (R): N 118.607 118.607 120.077 -1.470 RESID 21 (R): HA 3.598 3.598 3.926 -0.328 RESID 21 (R): CA 57.420 57.420 57.193 0.227 RESID 21 (R): H 6.840 6.840 8.464 -1.624 RESID 22 (Q): N 119.299 119.299 117.446 1.853 RESID 22 (Q): HA 2.702 2.702 3.481 -0.779 RESID 22 (Q): CA 52.780 52.780 52.868 -0.088 RESID 22 (Q): CB 27.170 27.170 30.048 -2.878 RESID 22 (Q): H 6.214 6.214 8.034 -1.820 RESID 23 (P): HA 4.387 4.387 4.164 0.223 RESID 23 (P): CA 60.514 60.514 61.766 -1.252 RESID 23 (P): CB 32.182 32.182 32.005 0.177 RESID 24 (R): N 123.469 123.469 120.427 3.042 RESID 24 (R): HA 3.482 3.482 3.904 -0.422 RESID 24 (R): CA 59.864 59.864 59.134 0.730 RESID 24 (R): CB 29.478 29.478 29.775 -0.297 RESID 24 (R): H 9.154 9.154 8.629 0.525 RESID 25 (W): N 113.687 113.687 117.146 -3.459 RESID 25 (W): HA 4.094 4.094 4.505 -0.411 RESID 25 (W): CA 58.573 58.573 56.271 2.302 RESID 25 (W): CB 27.025 27.025 27.984 -0.959 RESID 25 (W): H 7.813 7.813 7.383 0.430 RESID 26 (L): N 125.176 125.176 122.965 2.211 RESID 26 (L): HA 3.284 3.284 3.972 -0.688 RESID 26 (L): CA 56.386 56.386 57.755 -1.369 RESID 26 (L): CB 40.308 40.308 41.010 -0.702 RESID 26 (L): H 5.622 5.622 7.194 -1.572 RESID 27 (K): N 119.347 119.347 117.887 1.460 RESID 27 (K): HA 3.466 3.466 3.968 -0.502 RESID 27 (K): CA 59.677 59.677 59.232 0.445 RESID 27 (K): CB 31.577 31.577 31.782 -0.205 RESID 27 (K): H 7.264 7.264 7.394 -0.130 RESID 28 (E): N 116.166 116.166 119.899 -3.733 RESID 28 (E): HA 3.738 3.738 4.044 -0.306 RESID 28 (E): CA 59.145 59.145 58.982 0.163 RESID 28 (E): CB 29.180 29.180 29.014 0.166 RESID 28 (E): H 8.355 8.355 7.623 0.732 RESID 29 (A): N 122.540 122.540 120.476 2.064 RESID 29 (A): HA 4.187 4.187 4.115 0.071 RESID 29 (A): CA 55.364 55.364 54.473 0.891 RESID 29 (A): CB 18.505 18.505 18.511 -0.006 RESID 29 (A): H 7.220 7.220 7.701 -0.481 RESID 30 (L): N 119.110 119.110 120.488 -1.378 RESID 30 (L): HA 4.217 4.217 4.374 -0.157 RESID 30 (L): CA 57.252 57.252 57.650 -0.398 RESID 30 (L): CB 40.193 40.193 42.725 -2.533 RESID 30 (L): H 8.143 8.143 7.754 0.389 RESID 31 (L): N 121.655 121.655 116.249 5.406 RESID 31 (L): HA 4.042 4.042 4.152 -0.110 RESID 31 (L): CA 57.247 57.247 57.031 0.216 RESID 31 (L): CB 41.660 41.660 41.133 0.527 RESID 31 (L): H 7.754 7.754 8.259 -0.505 RESID 32 (N): N 116.379 116.379 117.476 -1.097 RESID 32 (N): HA 4.746 4.746 4.608 0.138 RESID 32 (N): CA 53.052 53.052 54.003 -0.951 RESID 32 (N): CB 39.237 39.237 39.262 -0.025 RESID 32 (N): H 7.475 7.475 7.863 -0.388 RESID 33 (G): N 106.130 106.130 107.447 -1.317 RESID 33 (G): CA 45.811 45.811 44.940 0.871 RESID 33 (G): H 7.674 7.674 7.884 -0.210 RESID 34 (M): N 118.621 118.621 115.300 3.321 RESID 34 (M): HA 4.527 4.527 4.946 -0.419 RESID 34 (M): CA 55.077 55.077 54.075 1.002 RESID 34 (M): CB 32.646 32.646 35.395 -2.749 RESID 34 (M): H 7.731 7.731 7.455 0.276 RESID 35 (K): N 117.415 117.415 118.741 -1.326 RESID 35 (K): HA 4.673 4.673 4.629 0.044 RESID 35 (K): CA 54.117 54.117 55.617 -1.500 RESID 35 (K): CB 34.837 34.837 33.539 1.298 RESID 35 (K): H 8.594 8.594 8.495 0.099 RESID 36 (K): N 122.938 122.938 119.875 3.063 RESID 36 (K): HA 3.816 3.816 3.249 0.567 RESID 36 (K): CA 61.319 61.319 58.572 2.747 RESID 36 (K): CB 32.233 32.233 31.672 0.561 RESID 36 (K): H 9.050 9.050 8.771 0.279 RESID 37 (E): N 114.163 114.163 119.471 -5.308 RESID 37 (E): HA 4.049 4.049 4.075 -0.026 RESID 37 (E): CA 59.738 59.738 59.091 0.647 RESID 37 (E): CB 28.530 28.530 28.597 -0.067 RESID 37 (E): H 9.129 9.129 8.598 0.531 RESID 38 (D): N 119.868 119.868 119.223 0.645 RESID 38 (D): HA 4.202 4.202 4.275 -0.073 RESID 38 (D): CA 56.900 56.900 57.302 -0.402 RESID 38 (D): CB 40.180 40.180 41.437 -1.257 RESID 38 (D): H 7.829 7.829 7.589 0.240 RESID 39 (F): N 116.115 116.115 111.887 4.228 RESID 39 (F): HA 4.745 4.745 4.951 -0.206 RESID 39 (F): CA 57.464 57.464 55.166 2.298 RESID 39 (F): CB 40.396 40.396 37.992 2.404 RESID 39 (F): H 7.909 7.909 6.939 0.970 RESID 40 (L): N 122.224 122.224 125.812 -3.588 RESID 40 (L): HA 3.896 3.896 4.378 -0.482 RESID 40 (L): CA 56.197 56.197 54.408 1.789 RESID 40 (L): CB 43.590 43.590 41.715 1.875 RESID 40 (L): H 6.974 6.974 7.386 -0.412 RESID 41 (V): N 127.077 127.077 126.935 0.142 RESID 41 (V): HA 3.862 3.862 4.250 -0.388 RESID 41 (V): CA 61.739 61.739 61.282 0.457 RESID 41 (V): CB 33.333 33.333 33.267 0.066 RESID 41 (V): H 8.648 8.648 8.705 -0.057 RESID 42 (K): N 123.896 123.896 120.336 3.560 RESID 42 (K): HA 4.387 4.387 4.249 0.138 RESID 42 (K): CA 55.341 55.341 54.353 0.988 RESID 42 (K): CB 33.813 33.813 34.832 -1.019 RESID 42 (K): H 8.077 8.077 8.008 0.069 RESID 43 (D): N 122.944 122.944 119.289 3.655 RESID 43 (D): HA 4.534 4.534 4.325 0.209 RESID 43 (D): CA 54.327 54.327 56.211 -1.884 RESID 43 (D): CB 41.138 41.138 41.319 -0.181 RESID 43 (D): H 8.332 8.332 8.108 0.224 RESID 44 (T): N 113.734 113.734 112.431 1.303 RESID 44 (T): HA 4.184 4.184 4.452 -0.268 RESID 44 (T): CA 61.564 61.564 61.346 0.218 RESID 44 (T): CB 69.719 69.719 70.782 -1.063 RESID 44 (T): H 7.950 7.950 7.403 0.547 RESID 45 (E): N 122.650 122.650 118.141 4.509 RESID 45 (E): HA 4.163 4.163 3.888 0.276 RESID 45 (E): CA 56.427 56.427 57.086 -0.659 RESID 45 (E): CB 30.177 30.177 28.271 1.906 RESID 45 (E): H 8.289 8.289 8.751 -0.462 RESID 46 (E): N 121.892 121.892 119.616 2.276 RESID 46 (E): HA 4.145 4.145 4.467 -0.322 RESID 46 (E): CA 56.355 56.355 56.315 0.040 RESID 46 (E): CB 30.442 30.442 30.616 -0.175 RESID 46 (E): H 8.192 8.192 8.250 -0.058 N HA C CA CB H RESID -2 (S): -1.794 0.146 ----- -1.598 0.121 0.052 RESID -1 (M): 5.498 -0.316 ----- 0.691 -3.147 0.440 RESID 0 (G): 2.256 ----- ----- 0.087 ----- -0.090 RESID 1 (N): -2.037 -0.299 ----- 0.701 -1.073 -0.468 RESID 2 (S): -0.311 -0.232 ----- -0.195 0.506 0.036 RESID 3 (S): -1.431 0.098 ----- -0.333 -0.266 0.540 RESID 4 (K): -1.247 0.060 ----- -0.147 0.340 0.135 RESID 5 (G): 1.919 ----- ----- 0.216 ----- -0.024 RESID 6 (V): -3.662 0.453 ----- 1.106 -0.445 -0.239 RESID 7 (Y): 6.991 -1.107 ----- 0.835 -1.034 -0.364 RESID 8 (Y): -4.255 -0.032 ----- -1.653 1.105 -0.614 RESID 9 (R): -2.069 0.129 ----- 0.935 1.632 0.709 RESID 10 (N): -0.799 0.189 ----- -1.371 -2.657 -0.201 RESID 11 (E): -1.281 -0.013 ----- -0.214 0.415 0.191 RESID 12 (E): -2.246 0.037 ----- -0.241 -0.612 -1.087 RESID 13 (G): -0.299 ----- ----- 0.024 ----- -0.037 RESID 14 (Q): 2.484 -0.176 ----- 1.085 -0.884 0.085 RESID 15 (T): -1.312 0.018 ----- -0.125 1.867 0.055 RESID 16 (W): -4.583 0.098 ----- 0.235 0.146 0.455 RESID 17 (S): 0.144 -0.288 ----- -1.225 0.602 -0.263 RESID 18 (G): ----- ----- ----- 0.307 ----- ----- RESID 19 (V): -2.057 -0.729 ----- 0.017 -0.639 -1.043 RESID 20 (G): -0.014 ----- ----- -0.264 ----- -0.452 RESID 21 (R): -1.470 -0.328 ----- 0.227 ----- -1.624 RESID 22 (Q): 1.853 -0.779 ----- -0.088 -2.878 -1.820 RESID 23 (P): ----- 0.223 ----- -1.252 0.177 ----- RESID 24 (R): 3.042 -0.422 ----- 0.730 -0.297 0.525 RESID 25 (W): -3.459 -0.411 ----- 2.302 -0.959 0.430 RESID 26 (L): 2.211 -0.688 ----- -1.369 -0.702 -1.572 RESID 27 (K): 1.460 -0.502 ----- 0.445 -0.205 -0.130 RESID 28 (E): -3.733 -0.306 ----- 0.163 0.166 0.732 RESID 29 (A): 2.064 0.071 ----- 0.891 -0.006 -0.481 RESID 30 (L): -1.378 -0.157 ----- -0.398 -2.533 0.389 RESID 31 (L): 5.406 -0.110 ----- 0.216 0.527 -0.505 RESID 32 (N): -1.097 0.138 ----- -0.951 -0.025 -0.388 RESID 33 (G): -1.317 ----- ----- 0.871 ----- -0.210 RESID 34 (M): 3.321 -0.419 ----- 1.002 -2.749 0.276 RESID 35 (K): -1.326 0.044 ----- -1.500 1.298 0.099 RESID 36 (K): 3.063 0.567 ----- 2.747 0.561 0.279 RESID 37 (E): -5.308 -0.026 ----- 0.647 -0.067 0.531 RESID 38 (D): 0.645 -0.073 ----- -0.402 -1.257 0.240 RESID 39 (F): 4.228 -0.206 ----- 2.298 2.404 0.970 RESID 40 (L): -3.588 -0.482 ----- 1.789 1.875 -0.412 RESID 41 (V): 0.142 -0.388 ----- 0.457 0.066 -0.057 RESID 42 (K): 3.560 0.138 ----- 0.988 -1.019 0.069 RESID 43 (D): 3.655 0.209 ----- -1.884 -0.181 0.224 RESID 44 (T): 1.303 -0.268 ----- 0.218 -1.063 0.547 RESID 45 (E): 4.509 0.276 ----- -0.659 1.906 -0.462 RESID 46 (E): 2.276 -0.322 ----- 0.040 -0.175 -0.058 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 48 Average Difference: -0.050 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 56 Average Difference: 0.133 +/- 0.464 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: 1.023 ppm Count: 50 Average Difference: -0.146 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 43 Average Difference: 0.236 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 48 Average Difference: 0.087 +/- 0.600 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 125.520 -4.675 RESID -3 (H): HA 4.532 4.532 4.548 -0.016 RESID -3 (H): CA 55.523 55.523 55.313 0.210 RESID -3 (H): CB 29.612 29.612 32.667 -3.055 RESID -3 (H): H 8.599 8.599 8.243 0.356 RESID -2 (S): N 117.754 117.754 119.645 -1.891 RESID -2 (S): HA 4.295 4.295 4.503 -0.208 RESID -2 (S): CA 58.301 58.301 59.655 -1.354 RESID -2 (S): CB 63.759 63.759 64.433 -0.674 RESID -2 (S): H 8.407 8.407 9.289 -0.882 RESID -1 (M): N 122.201 122.201 119.712 2.489 RESID -1 (M): HA 4.371 4.371 4.692 -0.321 RESID -1 (M): CA 55.513 55.513 55.492 0.021 RESID -1 (M): CB 32.610 32.610 36.777 -4.167 RESID -1 (M): H 8.467 8.467 8.553 -0.086 RESID 0 (G): N 109.518 109.518 108.504 1.014 RESID 0 (G): CA 45.367 45.367 45.428 -0.061 RESID 0 (G): H 8.303 8.303 8.376 -0.073 RESID 1 (N): N 118.803 118.803 120.454 -1.651 RESID 1 (N): HA 4.606 4.606 4.970 -0.364 RESID 1 (N): CA 53.256 53.256 52.493 0.763 RESID 1 (N): CB 38.894 38.894 38.913 -0.019 RESID 1 (N): H 8.275 8.275 8.781 -0.506 RESID 2 (S): N 115.840 115.840 116.567 -0.727 RESID 2 (S): HA 4.310 4.310 4.420 -0.110 RESID 2 (S): CA 58.559 58.559 58.688 -0.129 RESID 2 (S): CB 63.659 63.659 62.787 0.872 RESID 2 (S): H 8.224 8.224 8.299 -0.075 RESID 3 (S): N 117.557 117.557 118.659 -1.102 RESID 3 (S): HA 4.304 4.304 4.217 0.087 RESID 3 (S): CA 58.541 58.541 59.073 -0.532 RESID 3 (S): CB 63.661 63.661 63.988 -0.327 RESID 3 (S): H 8.228 8.228 7.780 0.448 RESID 4 (K): N 122.301 122.301 123.090 -0.789 RESID 4 (K): HA 4.181 4.181 4.109 0.072 RESID 4 (K): CA 56.483 56.483 56.646 -0.163 RESID 4 (K): CB 32.782 32.782 32.456 0.326 RESID 4 (K): H 8.192 8.192 8.055 0.137 RESID 5 (G): N 109.122 109.122 107.396 1.726 RESID 5 (G): CA 45.543 45.543 44.914 0.629 RESID 5 (G): H 8.275 8.275 8.298 -0.023 RESID 6 (V): N 117.135 117.135 121.064 -3.929 RESID 6 (V): HA 4.415 4.415 4.067 0.348 RESID 6 (V): CA 60.773 60.773 59.285 1.488 RESID 6 (V): CB 33.830 33.830 33.167 0.663 RESID 6 (V): H 7.522 7.522 7.770 -0.248 RESID 7 (Y): N 120.317 120.317 118.561 1.756 RESID 7 (Y): HA 4.381 4.381 5.235 -0.854 RESID 7 (Y): CA 56.492 56.492 56.301 0.191 RESID 7 (Y): CB 39.131 39.131 41.454 -2.323 RESID 7 (Y): H 7.929 7.929 8.707 -0.778 RESID 8 (Y): N 117.105 117.105 123.423 -6.318 RESID 8 (Y): HA 5.326 5.326 5.200 0.126 RESID 8 (Y): CA 56.891 56.891 59.057 -2.166 RESID 8 (Y): CB 41.298 41.298 39.806 1.492 RESID 8 (Y): H 8.646 8.646 9.598 -0.952 RESID 9 (R): N 122.698 122.698 124.019 -1.321 RESID 9 (R): HA 5.549 5.549 5.536 0.013 RESID 9 (R): CA 54.797 54.797 53.864 0.933 RESID 9 (R): CB 35.578 35.578 34.767 0.811 RESID 9 (R): H 9.373 9.373 8.153 1.220 RESID 10 (N): N 122.244 122.244 118.849 3.395 RESID 10 (N): HA 4.952 4.952 4.684 0.268 RESID 10 (N): CA 49.964 49.964 52.265 -2.301 RESID 10 (N): CB 38.555 38.555 39.746 -1.191 RESID 10 (N): H 7.651 7.651 7.841 -0.190 RESID 11 (E): N 118.795 118.795 117.884 0.911 RESID 11 (E): HA 3.922 3.922 3.905 0.017 RESID 11 (E): CA 58.786 58.786 58.945 -0.159 RESID 11 (E): CB 28.995 28.995 29.012 -0.017 RESID 11 (E): H 8.889 8.889 8.710 0.179 RESID 12 (E): N 116.576 116.576 118.652 -2.076 RESID 12 (E): HA 4.122 4.122 4.111 0.011 RESID 12 (E): CA 56.230 56.230 56.317 -0.087 RESID 12 (E): CB 29.389 29.389 29.915 -0.526 RESID 12 (E): H 7.280 7.280 8.372 -1.092 RESID 13 (G): N 106.901 106.901 107.602 -0.701 RESID 13 (G): CA 45.135 45.135 45.263 -0.128 RESID 13 (G): H 7.732 7.732 7.524 0.208 RESID 14 (Q): N 121.137 121.137 118.184 2.953 RESID 14 (Q): HA 4.126 4.126 4.409 -0.283 RESID 14 (Q): CA 56.109 56.109 55.744 0.365 RESID 14 (Q): CB 28.095 28.095 29.011 -0.916 RESID 14 (Q): H 7.737 7.737 7.752 -0.015 RESID 15 (T): N 109.710 109.710 109.376 0.334 RESID 15 (T): HA 5.829 5.829 6.033 -0.204 RESID 15 (T): CA 60.280 60.280 59.705 0.575 RESID 15 (T): CB 73.126 73.126 71.411 1.715 RESID 15 (T): H 8.351 8.351 8.431 -0.080 RESID 16 (W): N 122.132 122.132 125.445 -3.313 RESID 16 (W): HA 5.275 5.275 5.132 0.143 RESID 16 (W): CA 56.638 56.638 56.492 0.146 RESID 16 (W): CB 32.266 32.266 32.660 -0.394 RESID 16 (W): H 9.480 9.480 8.893 0.587 RESID 17 (S): N 124.023 124.023 122.364 1.659 RESID 17 (S): HA 4.231 4.231 4.618 -0.387 RESID 17 (S): CA 59.522 59.522 60.396 -0.874 RESID 17 (S): CB 64.161 64.161 64.026 0.135 RESID 17 (S): H 8.802 8.802 8.877 -0.075 RESID 18 (G): CA 44.228 44.228 44.005 0.223 RESID 19 (V): N 117.282 117.282 119.374 -2.092 RESID 19 (V): HA 3.799 3.799 4.357 -0.558 RESID 19 (V): CA 60.724 60.724 60.763 -0.039 RESID 19 (V): CB 34.256 34.256 34.615 -0.360 RESID 19 (V): H 6.540 6.540 7.373 -0.834 RESID 20 (G): N 111.415 111.415 111.395 0.020 RESID 20 (G): CA 44.618 44.618 44.845 -0.227 RESID 20 (G): H 8.348 8.348 8.709 -0.361 RESID 21 (R): N 118.607 118.607 120.439 -1.832 RESID 21 (R): HA 3.598 3.598 3.956 -0.358 RESID 21 (R): CA 57.420 57.420 57.266 0.154 RESID 21 (R): H 6.840 6.840 8.575 -1.735 RESID 22 (Q): N 119.299 119.299 116.918 2.381 RESID 22 (Q): HA 2.702 2.702 3.729 -1.027 RESID 22 (Q): CA 52.780 52.780 52.849 -0.069 RESID 22 (Q): CB 27.170 27.170 30.225 -3.055 RESID 22 (Q): H 6.214 6.214 8.113 -1.899 RESID 23 (P): HA 4.387 4.387 4.234 0.153 RESID 23 (P): CA 60.514 60.514 62.012 -1.498 RESID 23 (P): CB 32.182 32.182 32.173 0.009 RESID 24 (R): N 123.469 123.469 120.562 2.907 RESID 24 (R): HA 3.482 3.482 3.937 -0.455 RESID 24 (R): CA 59.864 59.864 58.758 1.106 RESID 24 (R): CB 29.478 29.478 29.795 -0.317 RESID 24 (R): H 9.154 9.154 8.652 0.502 RESID 25 (W): N 113.687 113.687 117.739 -4.052 RESID 25 (W): HA 4.094 4.094 4.531 -0.437 RESID 25 (W): CA 58.573 58.573 56.692 1.881 RESID 25 (W): CB 27.025 27.025 28.416 -1.391 RESID 25 (W): H 7.813 7.813 7.514 0.299 RESID 26 (L): N 125.176 125.176 123.194 1.982 RESID 26 (L): HA 3.284 3.284 3.625 -0.341 RESID 26 (L): CA 56.386 56.386 58.086 -1.700 RESID 26 (L): CB 40.308 40.308 40.783 -0.475 RESID 26 (L): H 5.622 5.622 6.901 -1.279 RESID 27 (K): N 119.347 119.347 117.538 1.809 RESID 27 (K): HA 3.466 3.466 3.949 -0.483 RESID 27 (K): CA 59.677 59.677 59.092 0.585 RESID 27 (K): CB 31.577 31.577 31.800 -0.223 RESID 27 (K): H 7.264 7.264 7.612 -0.348 RESID 28 (E): N 116.166 116.166 120.129 -3.963 RESID 28 (E): HA 3.738 3.738 4.057 -0.319 RESID 28 (E): CA 59.145 59.145 58.952 0.193 RESID 28 (E): CB 29.180 29.180 29.010 0.170 RESID 28 (E): H 8.355 8.355 7.596 0.759 RESID 29 (A): N 122.540 122.540 121.107 1.433 RESID 29 (A): HA 4.187 4.187 4.172 0.015 RESID 29 (A): CA 55.364 55.364 54.695 0.669 RESID 29 (A): CB 18.505 18.505 18.639 -0.134 RESID 29 (A): H 7.220 7.220 8.230 -1.010 RESID 30 (L): N 119.110 119.110 120.591 -1.481 RESID 30 (L): HA 4.217 4.217 4.720 -0.503 RESID 30 (L): CA 57.252 57.252 57.546 -0.294 RESID 30 (L): CB 40.193 40.193 42.694 -2.501 RESID 30 (L): H 8.143 8.143 7.715 0.428 RESID 31 (L): N 121.655 121.655 115.690 5.965 RESID 31 (L): HA 4.042 4.042 4.203 -0.161 RESID 31 (L): CA 57.247 57.247 56.887 0.360 RESID 31 (L): CB 41.660 41.660 41.105 0.555 RESID 31 (L): H 7.754 7.754 8.309 -0.555 RESID 32 (N): N 116.379 116.379 117.315 -0.936 RESID 32 (N): HA 4.746 4.746 4.617 0.129 RESID 32 (N): CA 53.052 53.052 54.064 -1.012 RESID 32 (N): CB 39.237 39.237 39.262 -0.025 RESID 32 (N): H 7.475 7.475 7.852 -0.377 RESID 33 (G): N 106.130 106.130 107.146 -1.016 RESID 33 (G): CA 45.811 45.811 45.092 0.719 RESID 33 (G): H 7.674 7.674 7.871 -0.197 RESID 34 (M): N 118.621 118.621 116.595 2.026 RESID 34 (M): HA 4.527 4.527 4.938 -0.411 RESID 34 (M): CA 55.077 55.077 53.747 1.330 RESID 34 (M): CB 32.646 32.646 35.895 -3.248 RESID 34 (M): H 7.731 7.731 7.316 0.415 RESID 35 (K): N 117.415 117.415 120.340 -2.925 RESID 35 (K): HA 4.673 4.673 4.663 0.010 RESID 35 (K): CA 54.117 54.117 55.537 -1.420 RESID 35 (K): CB 34.837 34.837 33.637 1.200 RESID 35 (K): H 8.594 8.594 8.378 0.216 RESID 36 (K): N 122.938 122.938 120.701 2.237 RESID 36 (K): HA 3.816 3.816 3.063 0.753 RESID 36 (K): CA 61.319 61.319 58.774 2.545 RESID 36 (K): CB 32.233 32.233 31.486 0.747 RESID 36 (K): H 9.050 9.050 8.790 0.260 RESID 37 (E): N 114.163 114.163 119.580 -5.417 RESID 37 (E): HA 4.049 4.049 4.025 0.024 RESID 37 (E): CA 59.738 59.738 59.072 0.666 RESID 37 (E): CB 28.530 28.530 28.567 -0.037 RESID 37 (E): H 9.129 9.129 8.606 0.523 RESID 38 (D): N 119.868 119.868 119.014 0.854 RESID 38 (D): HA 4.202 4.202 4.475 -0.273 RESID 38 (D): CA 56.900 56.900 57.100 -0.200 RESID 38 (D): CB 40.180 40.180 41.519 -1.339 RESID 38 (D): H 7.829 7.829 7.790 0.039 RESID 39 (F): N 116.115 116.115 113.023 3.092 RESID 39 (F): HA 4.745 4.745 4.960 -0.215 RESID 39 (F): CA 57.464 57.464 55.018 2.446 RESID 39 (F): CB 40.396 40.396 38.645 1.751 RESID 39 (F): H 7.909 7.909 6.904 1.005 RESID 40 (L): N 122.224 122.224 125.615 -3.391 RESID 40 (L): HA 3.896 3.896 4.370 -0.474 RESID 40 (L): CA 56.197 56.197 54.084 2.113 RESID 40 (L): CB 43.590 43.590 42.101 1.489 RESID 40 (L): H 6.974 6.974 7.286 -0.312 RESID 41 (V): N 127.077 127.077 123.855 3.222 RESID 41 (V): HA 3.862 3.862 4.562 -0.700 RESID 41 (V): CA 61.739 61.739 59.950 1.789 RESID 41 (V): CB 33.333 33.333 34.837 -1.504 RESID 41 (V): H 8.648 8.648 8.415 0.233 RESID 42 (K): N 123.896 123.896 121.327 2.569 RESID 42 (K): HA 4.387 4.387 4.554 -0.167 RESID 42 (K): CA 55.341 55.341 54.459 0.882 RESID 42 (K): CB 33.813 33.813 34.915 -1.102 RESID 42 (K): H 8.077 8.077 7.671 0.406 RESID 43 (D): N 122.944 122.944 118.951 3.993 RESID 43 (D): HA 4.534 4.534 4.477 0.057 RESID 43 (D): CA 54.327 54.327 56.777 -2.450 RESID 43 (D): CB 41.138 41.138 41.296 -0.158 RESID 43 (D): H 8.332 8.332 8.356 -0.024 RESID 44 (T): N 113.734 113.734 108.413 5.321 RESID 44 (T): HA 4.184 4.184 4.394 -0.210 RESID 44 (T): CA 61.564 61.564 60.846 0.718 RESID 44 (T): CB 69.719 69.719 71.097 -1.378 RESID 44 (T): H 7.950 7.950 7.422 0.528 RESID 45 (E): N 122.650 122.650 117.231 5.419 RESID 45 (E): HA 4.163 4.163 3.872 0.291 RESID 45 (E): CA 56.427 56.427 57.411 -0.984 RESID 45 (E): CB 30.177 30.177 28.091 2.086 RESID 45 (E): H 8.289 8.289 8.795 -0.506 RESID 46 (E): N 121.892 121.892 118.729 3.163 RESID 46 (E): HA 4.145 4.145 4.422 -0.277 RESID 46 (E): CA 56.355 56.355 55.983 0.372 RESID 46 (E): CB 30.442 30.442 30.407 0.035 RESID 46 (E): H 8.192 8.192 8.185 0.007 N HA C CA CB H RESID -2 (S): -1.891 -0.208 ----- -1.354 -0.674 -0.882 RESID -1 (M): 2.489 -0.321 ----- 0.021 -4.167 -0.086 RESID 0 (G): 1.014 ----- ----- -0.061 ----- -0.073 RESID 1 (N): -1.651 -0.364 ----- 0.763 -0.019 -0.506 RESID 2 (S): -0.727 -0.110 ----- -0.129 0.872 -0.075 RESID 3 (S): -1.102 0.087 ----- -0.532 -0.327 0.448 RESID 4 (K): -0.789 0.072 ----- -0.163 0.326 0.137 RESID 5 (G): 1.726 ----- ----- 0.629 ----- -0.023 RESID 6 (V): -3.929 0.348 ----- 1.488 0.663 -0.248 RESID 7 (Y): 1.756 -0.854 ----- 0.191 -2.323 -0.778 RESID 8 (Y): -6.318 0.126 ----- -2.166 1.492 -0.952 RESID 9 (R): -1.321 0.013 ----- 0.933 0.811 1.220 RESID 10 (N): 3.395 0.268 ----- -2.301 -1.191 -0.190 RESID 11 (E): 0.911 0.017 ----- -0.159 -0.017 0.179 RESID 12 (E): -2.076 0.011 ----- -0.087 -0.526 -1.092 RESID 13 (G): -0.701 ----- ----- -0.128 ----- 0.208 RESID 14 (Q): 2.953 -0.283 ----- 0.365 -0.916 -0.015 RESID 15 (T): 0.334 -0.204 ----- 0.575 1.715 -0.080 RESID 16 (W): -3.313 0.143 ----- 0.146 -0.394 0.587 RESID 17 (S): 1.659 -0.387 ----- -0.874 0.135 -0.075 RESID 18 (G): ----- ----- ----- 0.223 ----- ----- RESID 19 (V): -2.092 -0.558 ----- -0.039 -0.360 -0.834 RESID 20 (G): 0.020 ----- ----- -0.227 ----- -0.361 RESID 21 (R): -1.832 -0.358 ----- 0.154 ----- -1.735 RESID 22 (Q): 2.381 -1.027 ----- -0.069 -3.055 -1.899 RESID 23 (P): ----- 0.153 ----- -1.498 0.009 ----- RESID 24 (R): 2.907 -0.455 ----- 1.106 -0.317 0.502 RESID 25 (W): -4.052 -0.437 ----- 1.881 -1.391 0.299 RESID 26 (L): 1.982 -0.341 ----- -1.700 -0.475 -1.279 RESID 27 (K): 1.809 -0.483 ----- 0.585 -0.223 -0.348 RESID 28 (E): -3.963 -0.319 ----- 0.193 0.170 0.759 RESID 29 (A): 1.433 0.015 ----- 0.669 -0.134 -1.010 RESID 30 (L): -1.481 -0.503 ----- -0.294 -2.501 0.428 RESID 31 (L): 5.965 -0.161 ----- 0.360 0.555 -0.555 RESID 32 (N): -0.936 0.129 ----- -1.012 -0.025 -0.377 RESID 33 (G): -1.016 ----- ----- 0.719 ----- -0.197 RESID 34 (M): 2.026 -0.411 ----- 1.330 -3.248 0.415 RESID 35 (K): -2.925 0.010 ----- -1.420 1.200 0.216 RESID 36 (K): 2.237 0.753 ----- 2.545 0.747 0.260 RESID 37 (E): -5.417 0.024 ----- 0.666 -0.037 0.523 RESID 38 (D): 0.854 -0.273 ----- -0.200 -1.339 0.039 RESID 39 (F): 3.092 -0.215 ----- 2.446 1.751 1.005 RESID 40 (L): -3.391 -0.474 ----- 2.113 1.489 -0.312 RESID 41 (V): 3.222 -0.700 ----- 1.789 -1.504 0.233 RESID 42 (K): 2.569 -0.167 ----- 0.882 -1.102 0.406 RESID 43 (D): 3.993 0.057 ----- -2.450 -0.158 -0.024 RESID 44 (T): 5.321 -0.210 ----- 0.718 -1.378 0.528 RESID 45 (E): 5.419 0.291 ----- -0.984 2.086 -0.506 RESID 46 (E): 3.163 -0.277 ----- 0.372 0.035 0.007 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 48 Average Difference: -0.188 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 56 Average Difference: 0.141 +/- 0.459 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: 1.122 ppm Count: 50 Average Difference: -0.125 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 43 Average Difference: 0.391 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 48 Average Difference: 0.120 +/- 0.647 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 110.000 10.845 RESID -3 (H): HA 4.532 4.532 4.355 0.177 RESID -3 (H): CA 55.523 55.523 57.008 -1.485 RESID -3 (H): CB 29.612 29.612 27.115 2.497 RESID -3 (H): H 8.599 8.599 8.613 -0.014 RESID -2 (S): N 117.754 117.754 114.071 3.683 RESID -2 (S): HA 4.295 4.295 4.419 -0.124 RESID -2 (S): CA 58.301 58.301 60.010 -1.709 RESID -2 (S): CB 63.759 63.759 64.333 -0.574 RESID -2 (S): H 8.407 8.407 7.479 0.928 RESID -1 (M): N 122.201 122.201 119.443 2.758 RESID -1 (M): HA 4.371 4.371 4.077 0.294 RESID -1 (M): CA 55.513 55.513 56.751 -1.238 RESID -1 (M): CB 32.610 32.610 31.247 1.363 RESID -1 (M): H 8.467 8.467 8.148 0.319 RESID 0 (G): N 109.518 109.518 110.060 -0.542 RESID 0 (G): CA 45.367 45.367 45.054 0.313 RESID 0 (G): H 8.303 8.303 8.313 -0.010 RESID 1 (N): N 118.803 118.803 120.640 -1.837 RESID 1 (N): HA 4.606 4.606 4.871 -0.265 RESID 1 (N): CA 53.256 53.256 53.410 -0.154 RESID 1 (N): CB 38.894 38.894 40.382 -1.488 RESID 1 (N): H 8.275 8.275 8.375 -0.100 RESID 2 (S): N 115.840 115.840 119.304 -3.464 RESID 2 (S): HA 4.310 4.310 4.635 -0.325 RESID 2 (S): CA 58.559 58.559 57.883 0.676 RESID 2 (S): CB 63.659 63.659 64.264 -0.605 RESID 2 (S): H 8.224 8.224 8.532 -0.308 RESID 3 (S): N 117.557 117.557 115.609 1.948 RESID 3 (S): HA 4.304 4.304 4.599 -0.295 RESID 3 (S): CA 58.541 58.541 58.801 -0.260 RESID 3 (S): CB 63.661 63.661 64.010 -0.349 RESID 3 (S): H 8.228 8.228 8.519 -0.291 RESID 4 (K): N 122.301 122.301 121.296 1.005 RESID 4 (K): HA 4.181 4.181 4.508 -0.327 RESID 4 (K): CA 56.483 56.483 55.085 1.398 RESID 4 (K): CB 32.782 32.782 35.868 -3.086 RESID 4 (K): H 8.192 8.192 7.454 0.738 RESID 5 (G): N 109.122 109.122 109.808 -0.686 RESID 5 (G): CA 45.543 45.543 45.824 -0.281 RESID 5 (G): H 8.275 8.275 8.432 -0.157 RESID 6 (V): N 117.135 117.135 125.826 -8.691 RESID 6 (V): HA 4.415 4.415 4.179 0.236 RESID 6 (V): CA 60.773 60.773 59.849 0.924 RESID 6 (V): CB 33.830 33.830 34.471 -0.641 RESID 6 (V): H 7.522 7.522 7.658 -0.136 RESID 7 (Y): N 120.317 120.317 123.310 -2.993 RESID 7 (Y): HA 4.381 4.381 5.199 -0.818 RESID 7 (Y): CA 56.492 56.492 55.177 1.315 RESID 7 (Y): CB 39.131 39.131 40.168 -1.037 RESID 7 (Y): H 7.929 7.929 8.368 -0.439 RESID 8 (Y): N 117.105 117.105 119.492 -2.387 RESID 8 (Y): HA 5.326 5.326 5.054 0.272 RESID 8 (Y): CA 56.891 56.891 58.711 -1.820 RESID 8 (Y): CB 41.298 41.298 40.391 0.907 RESID 8 (Y): H 8.646 8.646 9.440 -0.794 RESID 9 (R): N 122.698 122.698 126.107 -3.409 RESID 9 (R): HA 5.549 5.549 5.261 0.288 RESID 9 (R): CA 54.797 54.797 54.381 0.416 RESID 9 (R): CB 35.578 35.578 33.835 1.743 RESID 9 (R): H 9.373 9.373 8.917 0.456 RESID 10 (N): N 122.244 122.244 123.730 -1.486 RESID 10 (N): HA 4.952 4.952 4.691 0.261 RESID 10 (N): CA 49.964 49.964 51.206 -1.242 RESID 10 (N): CB 38.555 38.555 40.710 -2.155 RESID 10 (N): H 7.651 7.651 7.763 -0.112 RESID 11 (E): N 118.795 118.795 119.676 -0.881 RESID 11 (E): HA 3.922 3.922 4.035 -0.113 RESID 11 (E): CA 58.786 58.786 59.066 -0.280 RESID 11 (E): CB 28.995 28.995 28.524 0.471 RESID 11 (E): H 8.889 8.889 8.689 0.200 RESID 12 (E): N 116.576 116.576 118.541 -1.965 RESID 12 (E): HA 4.122 4.122 4.070 0.052 RESID 12 (E): CA 56.230 56.230 56.509 -0.279 RESID 12 (E): CB 29.389 29.389 29.884 -0.495 RESID 12 (E): H 7.280 7.280 8.368 -1.088 RESID 13 (G): N 106.901 106.901 106.795 0.106 RESID 13 (G): CA 45.135 45.135 44.923 0.212 RESID 13 (G): H 7.732 7.732 7.702 0.030 RESID 14 (Q): N 121.137 121.137 119.491 1.646 RESID 14 (Q): HA 4.126 4.126 4.360 -0.234 RESID 14 (Q): CA 56.109 56.109 55.888 0.221 RESID 14 (Q): CB 28.095 28.095 28.996 -0.901 RESID 14 (Q): H 7.737 7.737 7.866 -0.129 RESID 15 (T): N 109.710 109.710 111.122 -1.412 RESID 15 (T): HA 5.829 5.829 5.722 0.107 RESID 15 (T): CA 60.280 60.280 60.569 -0.289 RESID 15 (T): CB 73.126 73.126 70.932 2.194 RESID 15 (T): H 8.351 8.351 8.336 0.015 RESID 16 (W): N 122.132 122.132 126.365 -4.233 RESID 16 (W): HA 5.275 5.275 5.247 0.028 RESID 16 (W): CA 56.638 56.638 55.439 1.199 RESID 16 (W): CB 32.266 32.266 31.105 1.161 RESID 16 (W): H 9.480 9.480 9.593 -0.113 RESID 17 (S): N 124.023 124.023 125.309 -1.286 RESID 17 (S): HA 4.231 4.231 4.313 -0.082 RESID 17 (S): CA 59.522 59.522 60.480 -0.959 RESID 17 (S): CB 64.161 64.161 63.366 0.795 RESID 17 (S): H 8.802 8.802 9.152 -0.350 RESID 18 (G): CA 44.228 44.228 44.108 0.120 RESID 19 (V): N 117.282 117.282 119.133 -1.851 RESID 19 (V): HA 3.799 3.799 4.222 -0.423 RESID 19 (V): CA 60.724 60.724 61.489 -0.765 RESID 19 (V): CB 34.256 34.256 32.874 1.382 RESID 19 (V): H 6.540 6.540 7.434 -0.894 RESID 20 (G): N 111.415 111.415 115.759 -4.344 RESID 20 (G): CA 44.618 44.618 46.512 -1.894 RESID 20 (G): H 8.348 8.348 8.488 -0.140 RESID 21 (R): N 118.607 118.607 123.874 -5.267 RESID 21 (R): HA 3.598 3.598 4.635 -1.037 RESID 21 (R): CA 57.420 57.420 54.952 2.468 RESID 21 (R): H 6.840 6.840 8.777 -1.937 RESID 22 (Q): N 119.299 119.299 117.346 1.953 RESID 22 (Q): HA 2.702 2.702 3.857 -1.155 RESID 22 (Q): CA 52.780 52.780 52.338 0.442 RESID 22 (Q): CB 27.170 27.170 29.411 -2.241 RESID 22 (Q): H 6.214 6.214 8.313 -2.099 RESID 23 (P): HA 4.387 4.387 4.258 0.129 RESID 23 (P): CA 60.514 60.514 61.697 -1.183 RESID 23 (P): CB 32.182 32.182 32.218 -0.035 RESID 24 (R): N 123.469 123.469 118.090 5.379 RESID 24 (R): HA 3.482 3.482 3.911 -0.429 RESID 24 (R): CA 59.864 59.864 59.869 -0.005 RESID 24 (R): CB 29.478 29.478 29.949 -0.471 RESID 24 (R): H 9.154 9.154 8.692 0.462 RESID 25 (W): N 113.687 113.687 117.247 -3.560 RESID 25 (W): HA 4.094 4.094 4.403 -0.309 RESID 25 (W): CA 58.573 58.573 57.564 1.009 RESID 25 (W): CB 27.025 27.025 27.738 -0.713 RESID 25 (W): H 7.813 7.813 7.986 -0.173 RESID 26 (L): N 125.176 125.176 122.476 2.700 RESID 26 (L): HA 3.284 3.284 3.693 -0.409 RESID 26 (L): CA 56.386 56.386 57.583 -1.197 RESID 26 (L): CB 40.308 40.308 40.596 -0.288 RESID 26 (L): H 5.622 5.622 6.586 -0.964 RESID 27 (K): N 119.347 119.347 119.144 0.203 RESID 27 (K): HA 3.466 3.466 3.849 -0.383 RESID 27 (K): CA 59.677 59.677 59.540 0.137 RESID 27 (K): CB 31.577 31.577 32.237 -0.660 RESID 27 (K): H 7.264 7.264 7.432 -0.168 RESID 28 (E): N 116.166 116.166 118.873 -2.707 RESID 28 (E): HA 3.738 3.738 4.028 -0.290 RESID 28 (E): CA 59.145 59.145 58.839 0.306 RESID 28 (E): CB 29.180 29.180 29.039 0.141 RESID 28 (E): H 8.355 8.355 7.695 0.660 RESID 29 (A): N 122.540 122.540 121.106 1.434 RESID 29 (A): HA 4.187 4.187 4.113 0.074 RESID 29 (A): CA 55.364 55.364 54.658 0.706 RESID 29 (A): CB 18.505 18.505 18.468 0.037 RESID 29 (A): H 7.220 7.220 8.291 -1.071 RESID 30 (L): N 119.110 119.110 120.596 -1.486 RESID 30 (L): HA 4.217 4.217 4.572 -0.355 RESID 30 (L): CA 57.252 57.252 57.996 -0.744 RESID 30 (L): CB 40.193 40.193 42.628 -2.435 RESID 30 (L): H 8.143 8.143 7.705 0.438 RESID 31 (L): N 121.655 121.655 115.425 6.230 RESID 31 (L): HA 4.042 4.042 4.210 -0.168 RESID 31 (L): CA 57.247 57.247 56.867 0.380 RESID 31 (L): CB 41.660 41.660 41.144 0.516 RESID 31 (L): H 7.754 7.754 8.234 -0.480 RESID 32 (N): N 116.379 116.379 117.540 -1.161 RESID 32 (N): HA 4.746 4.746 4.598 0.148 RESID 32 (N): CA 53.052 53.052 54.062 -1.010 RESID 32 (N): CB 39.237 39.237 39.212 0.025 RESID 32 (N): H 7.475 7.475 7.852 -0.377 RESID 33 (G): N 106.130 106.130 107.339 -1.209 RESID 33 (G): CA 45.811 45.811 44.848 0.963 RESID 33 (G): H 7.674 7.674 7.783 -0.109 RESID 34 (M): N 118.621 118.621 118.437 0.184 RESID 34 (M): HA 4.527 4.527 4.979 -0.452 RESID 34 (M): CA 55.077 55.077 54.760 0.317 RESID 34 (M): CB 32.646 32.646 35.499 -2.853 RESID 34 (M): H 7.731 7.731 7.449 0.282 RESID 35 (K): N 117.415 117.415 120.908 -3.493 RESID 35 (K): HA 4.673 4.673 4.630 0.043 RESID 35 (K): CA 54.117 54.117 55.660 -1.543 RESID 35 (K): CB 34.837 34.837 33.745 1.092 RESID 35 (K): H 8.594 8.594 8.507 0.087 RESID 36 (K): N 122.938 122.938 121.117 1.821 RESID 36 (K): HA 3.816 3.816 3.014 0.802 RESID 36 (K): CA 61.319 61.319 58.750 2.569 RESID 36 (K): CB 32.233 32.233 31.391 0.842 RESID 36 (K): H 9.050 9.050 8.839 0.211 RESID 37 (E): N 114.163 114.163 118.199 -4.036 RESID 37 (E): HA 4.049 4.049 4.182 -0.133 RESID 37 (E): CA 59.738 59.738 58.634 1.104 RESID 37 (E): CB 28.530 28.530 28.496 0.034 RESID 37 (E): H 9.129 9.129 8.722 0.407 RESID 38 (D): N 119.868 119.868 119.521 0.347 RESID 38 (D): HA 4.202 4.202 4.256 -0.054 RESID 38 (D): CA 56.900 56.900 57.136 -0.236 RESID 38 (D): CB 40.180 40.180 41.203 -1.023 RESID 38 (D): H 7.829 7.829 7.844 -0.015 RESID 39 (F): N 116.115 116.115 113.901 2.214 RESID 39 (F): HA 4.745 4.745 5.076 -0.331 RESID 39 (F): CA 57.464 57.464 54.870 2.595 RESID 39 (F): CB 40.396 40.396 38.164 2.232 RESID 39 (F): H 7.909 7.909 7.153 0.756 RESID 40 (L): N 122.224 122.224 122.628 -0.404 RESID 40 (L): HA 3.896 3.896 4.286 -0.390 RESID 40 (L): CA 56.197 56.197 54.504 1.693 RESID 40 (L): CB 43.590 43.590 43.127 0.463 RESID 40 (L): H 6.974 6.974 7.376 -0.402 RESID 41 (V): N 127.077 127.077 126.001 1.076 RESID 41 (V): HA 3.862 3.862 4.496 -0.634 RESID 41 (V): CA 61.739 61.739 60.085 1.654 RESID 41 (V): CB 33.333 33.333 36.151 -2.818 RESID 41 (V): H 8.648 8.648 8.945 -0.297 RESID 42 (K): N 123.896 123.896 125.062 -1.166 RESID 42 (K): HA 4.387 4.387 4.613 -0.226 RESID 42 (K): CA 55.341 55.341 54.001 1.341 RESID 42 (K): CB 33.813 33.813 34.827 -1.014 RESID 42 (K): H 8.077 8.077 8.433 -0.356 RESID 43 (D): N 122.944 122.944 118.763 4.181 RESID 43 (D): HA 4.534 4.534 4.448 0.086 RESID 43 (D): CA 54.327 54.327 56.015 -1.688 RESID 43 (D): CB 41.138 41.138 41.398 -0.259 RESID 43 (D): H 8.332 8.332 8.376 -0.044 RESID 44 (T): N 113.734 113.734 113.130 0.604 RESID 44 (T): HA 4.184 4.184 4.361 -0.177 RESID 44 (T): CA 61.564 61.564 61.579 -0.015 RESID 44 (T): CB 69.719 69.719 69.793 -0.074 RESID 44 (T): H 7.950 7.950 7.591 0.359 RESID 45 (E): N 122.650 122.650 123.709 -1.059 RESID 45 (E): HA 4.163 4.163 3.951 0.212 RESID 45 (E): CA 56.427 56.427 57.241 -0.814 RESID 45 (E): CB 30.177 30.177 27.858 2.319 RESID 45 (E): H 8.289 8.289 8.699 -0.410 RESID 46 (E): N 121.892 121.892 119.488 2.404 RESID 46 (E): HA 4.145 4.145 4.427 -0.282 RESID 46 (E): CA 56.355 56.355 55.329 1.026 RESID 46 (E): CB 30.442 30.442 30.961 -0.519 RESID 46 (E): H 8.192 8.192 8.296 -0.104 N HA C CA CB H RESID -2 (S): 3.683 -0.124 ----- -1.709 -0.574 0.928 RESID -1 (M): 2.758 0.294 ----- -1.238 1.363 0.319 RESID 0 (G): -0.542 ----- ----- 0.313 ----- -0.010 RESID 1 (N): -1.837 -0.265 ----- -0.154 -1.488 -0.100 RESID 2 (S): -3.464 -0.325 ----- 0.676 -0.605 -0.308 RESID 3 (S): 1.948 -0.295 ----- -0.260 -0.349 -0.291 RESID 4 (K): 1.005 -0.327 ----- 1.398 -3.086 0.738 RESID 5 (G): -0.686 ----- ----- -0.281 ----- -0.157 RESID 6 (V): -8.691 0.236 ----- 0.924 -0.641 -0.136 RESID 7 (Y): -2.993 -0.818 ----- 1.315 -1.037 -0.439 RESID 8 (Y): -2.387 0.272 ----- -1.820 0.907 -0.794 RESID 9 (R): -3.409 0.288 ----- 0.416 1.743 0.456 RESID 10 (N): -1.486 0.261 ----- -1.242 -2.155 -0.112 RESID 11 (E): -0.881 -0.113 ----- -0.280 0.471 0.200 RESID 12 (E): -1.965 0.052 ----- -0.279 -0.495 -1.088 RESID 13 (G): 0.106 ----- ----- 0.212 ----- 0.030 RESID 14 (Q): 1.646 -0.234 ----- 0.221 -0.901 -0.129 RESID 15 (T): -1.412 0.107 ----- -0.289 2.194 0.015 RESID 16 (W): -4.233 0.028 ----- 1.199 1.161 -0.113 RESID 17 (S): -1.286 -0.082 ----- -0.959 0.795 -0.350 RESID 18 (G): ----- ----- ----- 0.120 ----- ----- RESID 19 (V): -1.851 -0.423 ----- -0.765 1.382 -0.894 RESID 20 (G): -4.344 ----- ----- -1.894 ----- -0.140 RESID 21 (R): -5.267 -1.037 ----- 2.468 ----- -1.937 RESID 22 (Q): 1.953 -1.155 ----- 0.442 -2.241 -2.099 RESID 23 (P): ----- 0.129 ----- -1.183 -0.035 ----- RESID 24 (R): 5.379 -0.429 ----- -0.005 -0.471 0.462 RESID 25 (W): -3.560 -0.309 ----- 1.009 -0.713 -0.173 RESID 26 (L): 2.700 -0.409 ----- -1.197 -0.288 -0.964 RESID 27 (K): 0.203 -0.383 ----- 0.137 -0.660 -0.168 RESID 28 (E): -2.707 -0.290 ----- 0.306 0.141 0.660 RESID 29 (A): 1.434 0.074 ----- 0.706 0.037 -1.071 RESID 30 (L): -1.486 -0.355 ----- -0.744 -2.435 0.438 RESID 31 (L): 6.230 -0.168 ----- 0.380 0.516 -0.480 RESID 32 (N): -1.161 0.148 ----- -1.010 0.025 -0.377 RESID 33 (G): -1.209 ----- ----- 0.963 ----- -0.109 RESID 34 (M): 0.184 -0.452 ----- 0.317 -2.853 0.282 RESID 35 (K): -3.493 0.043 ----- -1.543 1.092 0.087 RESID 36 (K): 1.821 0.802 ----- 2.569 0.842 0.211 RESID 37 (E): -4.036 -0.133 ----- 1.104 0.034 0.407 RESID 38 (D): 0.347 -0.054 ----- -0.236 -1.023 -0.015 RESID 39 (F): 2.214 -0.331 ----- 2.595 2.232 0.756 RESID 40 (L): -0.404 -0.390 ----- 1.693 0.463 -0.402 RESID 41 (V): 1.076 -0.634 ----- 1.654 -2.818 -0.297 RESID 42 (K): -1.166 -0.226 ----- 1.341 -1.014 -0.356 RESID 43 (D): 4.181 0.086 ----- -1.688 -0.259 -0.044 RESID 44 (T): 0.604 -0.177 ----- -0.015 -0.074 0.359 RESID 45 (E): -1.059 0.212 ----- -0.814 2.319 -0.410 RESID 46 (E): 2.404 -0.282 ----- 1.026 -0.519 -0.104 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 48 Average Difference: 0.298 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 56 Average Difference: 0.141 +/- 0.463 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: 1.151 ppm Count: 50 Average Difference: -0.088 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 43 Average Difference: 0.152 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 48 Average Difference: 0.161 +/- 0.598 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 127.099 -6.254 RESID -3 (H): HA 4.532 4.532 4.594 -0.062 RESID -3 (H): CA 55.523 55.523 55.351 0.172 RESID -3 (H): CB 29.612 29.612 31.346 -1.734 RESID -3 (H): H 8.599 8.599 8.199 0.400 RESID -2 (S): N 117.754 117.754 120.419 -2.665 RESID -2 (S): HA 4.295 4.295 4.219 0.076 RESID -2 (S): CA 58.301 58.301 59.888 -1.587 RESID -2 (S): CB 63.759 63.759 63.566 0.193 RESID -2 (S): H 8.407 8.407 8.264 0.143 RESID -1 (M): N 122.201 122.201 115.513 6.688 RESID -1 (M): HA 4.371 4.371 4.641 -0.270 RESID -1 (M): CA 55.513 55.513 55.125 0.388 RESID -1 (M): CB 32.610 32.610 35.443 -2.833 RESID -1 (M): H 8.467 8.467 7.471 0.996 RESID 0 (G): N 109.518 109.518 107.934 1.584 RESID 0 (G): CA 45.367 45.367 45.314 0.053 RESID 0 (G): H 8.303 8.303 8.329 -0.026 RESID 1 (N): N 118.803 118.803 120.043 -1.240 RESID 1 (N): HA 4.606 4.606 4.992 -0.386 RESID 1 (N): CA 53.256 53.256 53.010 0.246 RESID 1 (N): CB 38.894 38.894 40.008 -1.114 RESID 1 (N): H 8.275 8.275 8.471 -0.196 RESID 2 (S): N 115.840 115.840 116.312 -0.472 RESID 2 (S): HA 4.310 4.310 4.659 -0.349 RESID 2 (S): CA 58.559 58.559 58.653 -0.094 RESID 2 (S): CB 63.659 63.659 63.201 0.458 RESID 2 (S): H 8.224 8.224 8.236 -0.012 RESID 3 (S): N 117.557 117.557 118.309 -0.752 RESID 3 (S): HA 4.304 4.304 4.237 0.068 RESID 3 (S): CA 58.541 58.541 58.446 0.095 RESID 3 (S): CB 63.661 63.661 63.456 0.205 RESID 3 (S): H 8.228 8.228 7.598 0.630 RESID 4 (K): N 122.301 122.301 124.346 -2.045 RESID 4 (K): HA 4.181 4.181 4.113 0.068 RESID 4 (K): CA 56.483 56.483 56.420 0.063 RESID 4 (K): CB 32.782 32.782 32.405 0.377 RESID 4 (K): H 8.192 8.192 8.308 -0.116 RESID 5 (G): N 109.122 109.122 107.821 1.301 RESID 5 (G): CA 45.543 45.543 45.205 0.338 RESID 5 (G): H 8.275 8.275 8.361 -0.086 RESID 6 (V): N 117.135 117.135 121.135 -4.000 RESID 6 (V): HA 4.415 4.415 3.809 0.606 RESID 6 (V): CA 60.773 60.773 59.564 1.209 RESID 6 (V): CB 33.830 33.830 34.136 -0.305 RESID 6 (V): H 7.522 7.522 7.538 -0.017 RESID 7 (Y): N 120.317 120.317 116.381 3.936 RESID 7 (Y): HA 4.381 4.381 5.250 -0.869 RESID 7 (Y): CA 56.492 56.492 55.508 0.984 RESID 7 (Y): CB 39.131 39.131 40.635 -1.504 RESID 7 (Y): H 7.929 7.929 8.545 -0.616 RESID 8 (Y): N 117.105 117.105 119.910 -2.805 RESID 8 (Y): HA 5.326 5.326 5.273 0.053 RESID 8 (Y): CA 56.891 56.891 58.682 -1.791 RESID 8 (Y): CB 41.298 41.298 40.211 1.087 RESID 8 (Y): H 8.646 8.646 9.156 -0.510 RESID 9 (R): N 122.698 122.698 123.686 -0.988 RESID 9 (R): HA 5.549 5.549 5.351 0.198 RESID 9 (R): CA 54.797 54.797 54.001 0.796 RESID 9 (R): CB 35.578 35.578 34.497 1.081 RESID 9 (R): H 9.373 9.373 8.599 0.774 RESID 10 (N): N 122.244 122.244 120.409 1.835 RESID 10 (N): HA 4.952 4.952 4.651 0.301 RESID 10 (N): CA 49.964 49.964 51.512 -1.548 RESID 10 (N): CB 38.555 38.555 40.650 -2.095 RESID 10 (N): H 7.651 7.651 7.700 -0.049 RESID 11 (E): N 118.795 118.795 119.890 -1.095 RESID 11 (E): HA 3.922 3.922 3.947 -0.025 RESID 11 (E): CA 58.786 58.786 58.605 0.181 RESID 11 (E): CB 28.995 28.995 28.615 0.380 RESID 11 (E): H 8.889 8.889 8.654 0.235 RESID 12 (E): N 116.576 116.576 119.038 -2.462 RESID 12 (E): HA 4.122 4.122 4.079 0.043 RESID 12 (E): CA 56.230 56.230 56.563 -0.334 RESID 12 (E): CB 29.389 29.389 30.052 -0.663 RESID 12 (E): H 7.280 7.280 8.279 -0.999 RESID 13 (G): N 106.901 106.901 107.196 -0.295 RESID 13 (G): CA 45.135 45.135 45.104 0.031 RESID 13 (G): H 7.732 7.732 7.583 0.149 RESID 14 (Q): N 121.137 121.137 119.471 1.666 RESID 14 (Q): HA 4.126 4.126 4.367 -0.241 RESID 14 (Q): CA 56.109 56.109 56.557 -0.448 RESID 14 (Q): CB 28.095 28.095 28.765 -0.670 RESID 14 (Q): H 7.737 7.737 7.820 -0.083 RESID 15 (T): N 109.710 109.710 111.388 -1.678 RESID 15 (T): HA 5.829 5.829 5.808 0.021 RESID 15 (T): CA 60.280 60.280 60.552 -0.272 RESID 15 (T): CB 73.126 73.126 70.757 2.369 RESID 15 (T): H 8.351 8.351 8.381 -0.030 RESID 16 (W): N 122.132 122.132 128.167 -6.035 RESID 16 (W): HA 5.275 5.275 5.108 0.167 RESID 16 (W): CA 56.638 56.638 55.898 0.741 RESID 16 (W): CB 32.266 32.266 31.752 0.514 RESID 16 (W): H 9.480 9.480 9.170 0.310 RESID 17 (S): N 124.023 124.023 123.884 0.139 RESID 17 (S): HA 4.231 4.231 4.736 -0.505 RESID 17 (S): CA 59.522 59.522 59.974 -0.452 RESID 17 (S): CB 64.161 64.161 63.730 0.431 RESID 17 (S): H 8.802 8.802 9.068 -0.266 RESID 18 (G): CA 44.228 44.228 44.439 -0.211 RESID 19 (V): N 117.282 117.282 115.910 1.372 RESID 19 (V): HA 3.799 3.799 4.471 -0.672 RESID 19 (V): CA 60.724 60.724 59.827 0.897 RESID 19 (V): CB 34.256 34.256 32.248 2.008 RESID 19 (V): H 6.540 6.540 7.271 -0.731 RESID 20 (G): N 111.415 111.415 111.739 -0.324 RESID 20 (G): CA 44.618 44.618 45.754 -1.136 RESID 20 (G): H 8.348 8.348 8.787 -0.439 RESID 21 (R): N 118.607 118.607 120.835 -2.228 RESID 21 (R): HA 3.598 3.598 3.959 -0.361 RESID 21 (R): CA 57.420 57.420 57.321 0.099 RESID 21 (R): H 6.840 6.840 8.261 -1.421 RESID 22 (Q): N 119.299 119.299 117.540 1.759 RESID 22 (Q): HA 2.702 2.702 3.826 -1.124 RESID 22 (Q): CA 52.780 52.780 52.838 -0.058 RESID 22 (Q): CB 27.170 27.170 30.060 -2.890 RESID 22 (Q): H 6.214 6.214 8.139 -1.925 RESID 23 (P): HA 4.387 4.387 4.367 0.020 RESID 23 (P): CA 60.514 60.514 61.716 -1.202 RESID 23 (P): CB 32.182 32.182 32.508 -0.326 RESID 24 (R): N 123.469 123.469 118.427 5.042 RESID 24 (R): HA 3.482 3.482 3.969 -0.487 RESID 24 (R): CA 59.864 59.864 59.628 0.236 RESID 24 (R): CB 29.478 29.478 30.017 -0.539 RESID 24 (R): H 9.154 9.154 8.486 0.668 RESID 25 (W): N 113.687 113.687 117.892 -4.205 RESID 25 (W): HA 4.094 4.094 4.381 -0.287 RESID 25 (W): CA 58.573 58.573 57.347 1.226 RESID 25 (W): CB 27.025 27.025 28.022 -0.997 RESID 25 (W): H 7.813 7.813 7.994 -0.181 RESID 26 (L): N 125.176 125.176 123.216 1.960 RESID 26 (L): HA 3.284 3.284 3.804 -0.520 RESID 26 (L): CA 56.386 56.386 57.891 -1.505 RESID 26 (L): CB 40.308 40.308 40.922 -0.614 RESID 26 (L): H 5.622 5.622 6.805 -1.183 RESID 27 (K): N 119.347 119.347 117.106 2.241 RESID 27 (K): HA 3.466 3.466 3.970 -0.504 RESID 27 (K): CA 59.677 59.677 59.150 0.527 RESID 27 (K): CB 31.577 31.577 31.677 -0.100 RESID 27 (K): H 7.264 7.264 7.378 -0.114 RESID 28 (E): N 116.166 116.166 120.459 -4.293 RESID 28 (E): HA 3.738 3.738 4.056 -0.318 RESID 28 (E): CA 59.145 59.145 59.041 0.104 RESID 28 (E): CB 29.180 29.180 29.081 0.099 RESID 28 (E): H 8.355 8.355 7.572 0.783 RESID 29 (A): N 122.540 122.540 120.572 1.968 RESID 29 (A): HA 4.187 4.187 4.133 0.054 RESID 29 (A): CA 55.364 55.364 54.650 0.714 RESID 29 (A): CB 18.505 18.505 18.576 -0.071 RESID 29 (A): H 7.220 7.220 7.850 -0.630 RESID 30 (L): N 119.110 119.110 120.635 -1.525 RESID 30 (L): HA 4.217 4.217 4.576 -0.359 RESID 30 (L): CA 57.252 57.252 57.618 -0.366 RESID 30 (L): CB 40.193 40.193 42.580 -2.387 RESID 30 (L): H 8.143 8.143 7.704 0.439 RESID 31 (L): N 121.655 121.655 116.064 5.591 RESID 31 (L): HA 4.042 4.042 4.162 -0.120 RESID 31 (L): CA 57.247 57.247 57.066 0.181 RESID 31 (L): CB 41.660 41.660 41.241 0.419 RESID 31 (L): H 7.754 7.754 8.244 -0.490 RESID 32 (N): N 116.379 116.379 117.081 -0.702 RESID 32 (N): HA 4.746 4.746 4.620 0.126 RESID 32 (N): CA 53.052 53.052 54.102 -1.050 RESID 32 (N): CB 39.237 39.237 39.246 -0.009 RESID 32 (N): H 7.475 7.475 7.844 -0.369 RESID 33 (G): N 106.130 106.130 107.453 -1.323 RESID 33 (G): CA 45.811 45.811 44.984 0.827 RESID 33 (G): H 7.674 7.674 7.908 -0.234 RESID 34 (M): N 118.621 118.621 118.552 0.069 RESID 34 (M): HA 4.527 4.527 4.979 -0.452 RESID 34 (M): CA 55.077 55.077 54.267 0.810 RESID 34 (M): CB 32.646 32.646 35.042 -2.396 RESID 34 (M): H 7.731 7.731 7.422 0.309 RESID 35 (K): N 117.415 117.415 122.139 -4.724 RESID 35 (K): HA 4.673 4.673 4.392 0.281 RESID 35 (K): CA 54.117 54.117 56.577 -2.460 RESID 35 (K): CB 34.837 34.837 32.936 1.901 RESID 35 (K): H 8.594 8.594 8.629 -0.035 RESID 36 (K): N 122.938 122.938 122.769 0.169 RESID 36 (K): HA 3.816 3.816 3.247 0.569 RESID 36 (K): CA 61.319 61.319 58.568 2.751 RESID 36 (K): CB 32.233 32.233 31.302 0.932 RESID 36 (K): H 9.050 9.050 8.723 0.327 RESID 37 (E): N 114.163 114.163 119.342 -5.179 RESID 37 (E): HA 4.049 4.049 4.219 -0.170 RESID 37 (E): CA 59.738 59.738 59.423 0.315 RESID 37 (E): CB 28.530 28.530 28.733 -0.203 RESID 37 (E): H 9.129 9.129 8.602 0.527 RESID 38 (D): N 119.868 119.868 119.602 0.266 RESID 38 (D): HA 4.202 4.202 4.614 -0.412 RESID 38 (D): CA 56.900 56.900 56.998 -0.098 RESID 38 (D): CB 40.180 40.180 41.392 -1.212 RESID 38 (D): H 7.829 7.829 7.719 0.110 RESID 39 (F): N 116.115 116.115 113.644 2.471 RESID 39 (F): HA 4.745 4.745 4.913 -0.168 RESID 39 (F): CA 57.464 57.464 55.234 2.230 RESID 39 (F): CB 40.396 40.396 37.865 2.531 RESID 39 (F): H 7.909 7.909 7.188 0.721 RESID 40 (L): N 122.224 122.224 123.540 -1.316 RESID 40 (L): HA 3.896 3.896 4.424 -0.528 RESID 40 (L): CA 56.197 56.197 54.851 1.346 RESID 40 (L): CB 43.590 43.590 42.348 1.242 RESID 40 (L): H 6.974 6.974 7.446 -0.472 RESID 41 (V): N 127.077 127.077 125.807 1.270 RESID 41 (V): HA 3.862 3.862 4.342 -0.480 RESID 41 (V): CA 61.739 61.739 58.911 2.828 RESID 41 (V): CB 33.333 33.333 35.645 -2.312 RESID 41 (V): H 8.648 8.648 8.980 -0.332 RESID 42 (K): N 123.896 123.896 122.742 1.154 RESID 42 (K): HA 4.387 4.387 4.258 0.129 RESID 42 (K): CA 55.341 55.341 54.129 1.212 RESID 42 (K): CB 33.813 33.813 34.904 -1.091 RESID 42 (K): H 8.077 8.077 8.461 -0.384 RESID 43 (D): N 122.944 122.944 119.579 3.365 RESID 43 (D): HA 4.534 4.534 4.405 0.129 RESID 43 (D): CA 54.327 54.327 56.562 -2.235 RESID 43 (D): CB 41.138 41.138 40.983 0.155 RESID 43 (D): H 8.332 8.332 8.082 0.250 RESID 44 (T): N 113.734 113.734 112.892 0.842 RESID 44 (T): HA 4.184 4.184 4.348 -0.164 RESID 44 (T): CA 61.564 61.564 61.859 -0.295 RESID 44 (T): CB 69.719 69.719 69.293 0.426 RESID 44 (T): H 7.950 7.950 7.557 0.393 RESID 45 (E): N 122.650 122.650 122.043 0.607 RESID 45 (E): HA 4.163 4.163 3.902 0.261 RESID 45 (E): CA 56.427 56.427 57.159 -0.732 RESID 45 (E): CB 30.177 30.177 27.962 2.215 RESID 45 (E): H 8.289 8.289 8.873 -0.584 RESID 46 (E): N 121.892 121.892 118.328 3.564 RESID 46 (E): HA 4.145 4.145 4.470 -0.325 RESID 46 (E): CA 56.355 56.355 55.788 0.567 RESID 46 (E): CB 30.442 30.442 30.544 -0.102 RESID 46 (E): H 8.192 8.192 8.190 0.002 N HA C CA CB H RESID -2 (S): -2.665 0.076 ----- -1.587 0.193 0.143 RESID -1 (M): 6.688 -0.270 ----- 0.388 -2.833 0.996 RESID 0 (G): 1.584 ----- ----- 0.053 ----- -0.026 RESID 1 (N): -1.240 -0.386 ----- 0.246 -1.114 -0.196 RESID 2 (S): -0.472 -0.349 ----- -0.094 0.458 -0.012 RESID 3 (S): -0.752 0.068 ----- 0.095 0.205 0.630 RESID 4 (K): -2.045 0.068 ----- 0.063 0.377 -0.116 RESID 5 (G): 1.301 ----- ----- 0.338 ----- -0.086 RESID 6 (V): -4.000 0.606 ----- 1.209 -0.305 -0.017 RESID 7 (Y): 3.936 -0.869 ----- 0.984 -1.504 -0.616 RESID 8 (Y): -2.805 0.053 ----- -1.791 1.087 -0.510 RESID 9 (R): -0.988 0.198 ----- 0.796 1.081 0.774 RESID 10 (N): 1.835 0.301 ----- -1.548 -2.095 -0.049 RESID 11 (E): -1.095 -0.025 ----- 0.181 0.380 0.235 RESID 12 (E): -2.462 0.043 ----- -0.334 -0.663 -0.999 RESID 13 (G): -0.295 ----- ----- 0.031 ----- 0.149 RESID 14 (Q): 1.666 -0.241 ----- -0.448 -0.670 -0.083 RESID 15 (T): -1.678 0.021 ----- -0.272 2.369 -0.030 RESID 16 (W): -6.035 0.167 ----- 0.741 0.514 0.310 RESID 17 (S): 0.139 -0.505 ----- -0.452 0.431 -0.266 RESID 18 (G): ----- ----- ----- -0.211 ----- ----- RESID 19 (V): 1.372 -0.672 ----- 0.897 2.008 -0.731 RESID 20 (G): -0.324 ----- ----- -1.136 ----- -0.439 RESID 21 (R): -2.228 -0.361 ----- 0.099 ----- -1.421 RESID 22 (Q): 1.759 -1.124 ----- -0.058 -2.890 -1.925 RESID 23 (P): ----- 0.020 ----- -1.202 -0.326 ----- RESID 24 (R): 5.042 -0.487 ----- 0.236 -0.539 0.668 RESID 25 (W): -4.205 -0.287 ----- 1.226 -0.997 -0.181 RESID 26 (L): 1.960 -0.520 ----- -1.505 -0.614 -1.183 RESID 27 (K): 2.241 -0.504 ----- 0.527 -0.100 -0.114 RESID 28 (E): -4.293 -0.318 ----- 0.104 0.099 0.783 RESID 29 (A): 1.968 0.054 ----- 0.714 -0.071 -0.630 RESID 30 (L): -1.525 -0.359 ----- -0.366 -2.387 0.439 RESID 31 (L): 5.591 -0.120 ----- 0.181 0.419 -0.490 RESID 32 (N): -0.702 0.126 ----- -1.050 -0.009 -0.369 RESID 33 (G): -1.323 ----- ----- 0.827 ----- -0.234 RESID 34 (M): 0.069 -0.452 ----- 0.810 -2.396 0.309 RESID 35 (K): -4.724 0.281 ----- -2.460 1.901 -0.035 RESID 36 (K): 0.169 0.569 ----- 2.751 0.932 0.327 RESID 37 (E): -5.179 -0.170 ----- 0.315 -0.203 0.527 RESID 38 (D): 0.266 -0.412 ----- -0.098 -1.212 0.110 RESID 39 (F): 2.471 -0.168 ----- 2.230 2.531 0.721 RESID 40 (L): -1.316 -0.528 ----- 1.346 1.242 -0.472 RESID 41 (V): 1.270 -0.480 ----- 2.828 -2.312 -0.332 RESID 42 (K): 1.154 0.129 ----- 1.212 -1.091 -0.384 RESID 43 (D): 3.365 0.129 ----- -2.235 0.155 0.250 RESID 44 (T): 0.842 -0.164 ----- -0.295 0.426 0.393 RESID 45 (E): 0.607 0.261 ----- -0.732 2.215 -0.584 RESID 46 (E): 3.564 -0.325 ----- 0.567 -0.102 0.002 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 48 Average Difference: 0.161 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 56 Average Difference: 0.137 +/- 0.471 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: 1.091 ppm Count: 50 Average Difference: -0.086 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 43 Average Difference: 0.166 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 48 Average Difference: 0.091 +/- 0.579 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 124.189 -3.344 RESID -3 (H): HA 4.532 4.532 4.667 -0.135 RESID -3 (H): CA 55.523 55.523 55.584 -0.061 RESID -3 (H): CB 29.612 29.612 33.090 -3.478 RESID -3 (H): H 8.599 8.599 8.246 0.353 RESID -2 (S): N 117.754 117.754 121.926 -4.172 RESID -2 (S): HA 4.295 4.295 4.179 0.116 RESID -2 (S): CA 58.301 58.301 59.845 -1.544 RESID -2 (S): CB 63.759 63.759 63.556 0.203 RESID -2 (S): H 8.407 8.407 8.325 0.082 RESID -1 (M): N 122.201 122.201 118.800 3.401 RESID -1 (M): HA 4.371 4.371 4.723 -0.352 RESID -1 (M): CA 55.513 55.513 54.623 0.890 RESID -1 (M): CB 32.610 32.610 33.506 -0.896 RESID -1 (M): H 8.467 8.467 7.248 1.219 RESID 0 (G): N 109.518 109.518 107.825 1.693 RESID 0 (G): CA 45.367 45.367 44.829 0.538 RESID 0 (G): H 8.303 8.303 8.461 -0.158 RESID 1 (N): N 118.803 118.803 115.856 2.947 RESID 1 (N): HA 4.606 4.606 4.742 -0.136 RESID 1 (N): CA 53.256 53.256 52.887 0.369 RESID 1 (N): CB 38.894 38.894 39.231 -0.337 RESID 1 (N): H 8.275 8.275 8.657 -0.382 RESID 2 (S): N 115.840 115.840 115.355 0.485 RESID 2 (S): HA 4.310 4.310 4.341 -0.031 RESID 2 (S): CA 58.559 58.559 58.974 -0.415 RESID 2 (S): CB 63.659 63.659 63.220 0.439 RESID 2 (S): H 8.224 8.224 8.119 0.105 RESID 3 (S): N 117.557 117.557 117.231 0.326 RESID 3 (S): HA 4.304 4.304 4.227 0.077 RESID 3 (S): CA 58.541 58.541 58.932 -0.391 RESID 3 (S): CB 63.661 63.661 63.560 0.101 RESID 3 (S): H 8.228 8.228 7.659 0.569 RESID 4 (K): N 122.301 122.301 124.326 -2.025 RESID 4 (K): HA 4.181 4.181 4.096 0.085 RESID 4 (K): CA 56.483 56.483 56.909 -0.426 RESID 4 (K): CB 32.782 32.782 32.638 0.144 RESID 4 (K): H 8.192 8.192 8.272 -0.080 RESID 5 (G): N 109.122 109.122 106.834 2.288 RESID 5 (G): CA 45.543 45.543 45.101 0.442 RESID 5 (G): H 8.275 8.275 8.268 0.007 RESID 6 (V): N 117.135 117.135 119.410 -2.275 RESID 6 (V): HA 4.415 4.415 4.178 0.237 RESID 6 (V): CA 60.773 60.773 59.172 1.601 RESID 6 (V): CB 33.830 33.830 34.203 -0.373 RESID 6 (V): H 7.522 7.522 7.575 -0.053 RESID 7 (Y): N 120.317 120.317 116.624 3.693 RESID 7 (Y): HA 4.381 4.381 5.616 -1.235 RESID 7 (Y): CA 56.492 56.492 55.373 1.119 RESID 7 (Y): CB 39.131 39.131 42.667 -3.536 RESID 7 (Y): H 7.929 7.929 8.752 -0.823 RESID 8 (Y): N 117.105 117.105 118.692 -1.587 RESID 8 (Y): HA 5.326 5.326 5.065 0.261 RESID 8 (Y): CA 56.891 56.891 57.788 -0.897 RESID 8 (Y): CB 41.298 41.298 40.522 0.776 RESID 8 (Y): H 8.646 8.646 9.170 -0.524 RESID 9 (R): N 122.698 122.698 126.195 -3.497 RESID 9 (R): HA 5.549 5.549 5.169 0.380 RESID 9 (R): CA 54.797 54.797 54.411 0.386 RESID 9 (R): CB 35.578 35.578 32.915 2.663 RESID 9 (R): H 9.373 9.373 8.319 1.054 RESID 10 (N): N 122.244 122.244 124.608 -2.364 RESID 10 (N): HA 4.952 4.952 4.728 0.224 RESID 10 (N): CA 49.964 49.964 50.876 -0.912 RESID 10 (N): CB 38.555 38.555 40.834 -2.279 RESID 10 (N): H 7.651 7.651 7.742 -0.091 RESID 11 (E): N 118.795 118.795 119.259 -0.464 RESID 11 (E): HA 3.922 3.922 3.933 -0.011 RESID 11 (E): CA 58.786 58.786 58.784 0.002 RESID 11 (E): CB 28.995 28.995 28.551 0.444 RESID 11 (E): H 8.889 8.889 8.638 0.251 RESID 12 (E): N 116.576 116.576 118.889 -2.313 RESID 12 (E): HA 4.122 4.122 4.086 0.036 RESID 12 (E): CA 56.230 56.230 56.469 -0.239 RESID 12 (E): CB 29.389 29.389 29.960 -0.571 RESID 12 (E): H 7.280 7.280 8.368 -1.088 RESID 13 (G): N 106.901 106.901 107.180 -0.279 RESID 13 (G): CA 45.135 45.135 45.153 -0.018 RESID 13 (G): H 7.732 7.732 7.600 0.132 RESID 14 (Q): N 121.137 121.137 119.336 1.801 RESID 14 (Q): HA 4.126 4.126 4.277 -0.151 RESID 14 (Q): CA 56.109 56.109 55.678 0.431 RESID 14 (Q): CB 28.095 28.095 29.154 -1.059 RESID 14 (Q): H 7.737 7.737 7.810 -0.073 RESID 15 (T): N 109.710 109.710 112.104 -2.394 RESID 15 (T): HA 5.829 5.829 5.625 0.204 RESID 15 (T): CA 60.280 60.280 59.617 0.663 RESID 15 (T): CB 73.126 73.126 70.613 2.513 RESID 15 (T): H 8.351 8.351 8.281 0.070 RESID 16 (W): N 122.132 122.132 128.087 -5.955 RESID 16 (W): HA 5.275 5.275 5.193 0.082 RESID 16 (W): CA 56.638 56.638 56.195 0.443 RESID 16 (W): CB 32.266 32.266 31.649 0.616 RESID 16 (W): H 9.480 9.480 9.042 0.438 RESID 17 (S): N 124.023 124.023 122.672 1.351 RESID 17 (S): HA 4.231 4.231 4.660 -0.429 RESID 17 (S): CA 59.522 59.522 60.197 -0.675 RESID 17 (S): CB 64.161 64.161 63.826 0.335 RESID 17 (S): H 8.802 8.802 8.982 -0.180 RESID 18 (G): CA 44.228 44.228 44.145 0.083 RESID 19 (V): N 117.282 117.282 119.227 -1.945 RESID 19 (V): HA 3.799 3.799 4.358 -0.559 RESID 19 (V): CA 60.724 60.724 61.150 -0.426 RESID 19 (V): CB 34.256 34.256 34.432 -0.176 RESID 19 (V): H 6.540 6.540 7.370 -0.830 RESID 20 (G): N 111.415 111.415 112.313 -0.898 RESID 20 (G): CA 44.618 44.618 44.841 -0.223 RESID 20 (G): H 8.348 8.348 8.678 -0.330 RESID 21 (R): N 118.607 118.607 120.504 -1.897 RESID 21 (R): HA 3.598 3.598 3.918 -0.320 RESID 21 (R): CA 57.420 57.420 56.895 0.525 RESID 21 (R): H 6.840 6.840 8.470 -1.630 RESID 22 (Q): N 119.299 119.299 119.763 -0.464 RESID 22 (Q): HA 2.702 2.702 3.731 -1.029 RESID 22 (Q): CA 52.780 52.780 52.603 0.177 RESID 22 (Q): CB 27.170 27.170 30.817 -3.647 RESID 22 (Q): H 6.214 6.214 8.189 -1.975 RESID 23 (P): HA 4.387 4.387 4.321 0.066 RESID 23 (P): CA 60.514 60.514 62.095 -1.581 RESID 23 (P): CB 32.182 32.182 32.206 -0.024 RESID 24 (R): N 123.469 123.469 121.807 1.662 RESID 24 (R): HA 3.482 3.482 3.816 -0.334 RESID 24 (R): CA 59.864 59.864 59.016 0.848 RESID 24 (R): CB 29.478 29.478 29.263 0.215 RESID 24 (R): H 9.154 9.154 8.623 0.531 RESID 25 (W): N 113.687 113.687 116.451 -2.764 RESID 25 (W): HA 4.094 4.094 4.615 -0.521 RESID 25 (W): CA 58.573 58.573 55.723 2.850 RESID 25 (W): CB 27.025 27.025 28.461 -1.436 RESID 25 (W): H 7.813 7.813 6.985 0.828 RESID 26 (L): N 125.176 125.176 124.245 0.931 RESID 26 (L): HA 3.284 3.284 4.058 -0.774 RESID 26 (L): CA 56.386 56.386 57.759 -1.373 RESID 26 (L): CB 40.308 40.308 41.179 -0.871 RESID 26 (L): H 5.622 5.622 7.624 -2.002 RESID 27 (K): N 119.347 119.347 117.311 2.036 RESID 27 (K): HA 3.466 3.466 3.970 -0.504 RESID 27 (K): CA 59.677 59.677 59.281 0.396 RESID 27 (K): CB 31.577 31.577 31.636 -0.059 RESID 27 (K): H 7.264 7.264 7.546 -0.282 RESID 28 (E): N 116.166 116.166 120.009 -3.843 RESID 28 (E): HA 3.738 3.738 4.060 -0.322 RESID 28 (E): CA 59.145 59.145 59.077 0.069 RESID 28 (E): CB 29.180 29.180 28.908 0.272 RESID 28 (E): H 8.355 8.355 8.100 0.255 RESID 29 (A): N 122.540 122.540 120.669 1.871 RESID 29 (A): HA 4.187 4.187 4.168 0.019 RESID 29 (A): CA 55.364 55.364 54.536 0.828 RESID 29 (A): CB 18.505 18.505 18.564 -0.059 RESID 29 (A): H 7.220 7.220 7.481 -0.261 RESID 30 (L): N 119.110 119.110 120.928 -1.818 RESID 30 (L): HA 4.217 4.217 4.341 -0.124 RESID 30 (L): CA 57.252 57.252 58.103 -0.851 RESID 30 (L): CB 40.193 40.193 42.654 -2.462 RESID 30 (L): H 8.143 8.143 7.645 0.498 RESID 31 (L): N 121.655 121.655 115.291 6.364 RESID 31 (L): HA 4.042 4.042 4.160 -0.118 RESID 31 (L): CA 57.247 57.247 56.974 0.274 RESID 31 (L): CB 41.660 41.660 41.060 0.600 RESID 31 (L): H 7.754 7.754 8.335 -0.581 RESID 32 (N): N 116.379 116.379 117.845 -1.466 RESID 32 (N): HA 4.746 4.746 4.597 0.149 RESID 32 (N): CA 53.052 53.052 54.035 -0.984 RESID 32 (N): CB 39.237 39.237 39.397 -0.160 RESID 32 (N): H 7.475 7.475 7.849 -0.374 RESID 33 (G): N 106.130 106.130 108.114 -1.984 RESID 33 (G): CA 45.811 45.811 44.837 0.974 RESID 33 (G): H 7.674 7.674 7.875 -0.201 RESID 34 (M): N 118.621 118.621 117.661 0.960 RESID 34 (M): HA 4.527 4.527 5.031 -0.504 RESID 34 (M): CA 55.077 55.077 54.089 0.988 RESID 34 (M): CB 32.646 32.646 35.893 -3.247 RESID 34 (M): H 7.731 7.731 7.458 0.273 RESID 35 (K): N 117.415 117.415 120.902 -3.487 RESID 35 (K): HA 4.673 4.673 4.404 0.269 RESID 35 (K): CA 54.117 54.117 56.576 -2.459 RESID 35 (K): CB 34.837 34.837 32.816 2.021 RESID 35 (K): H 8.594 8.594 8.615 -0.021 RESID 36 (K): N 122.938 122.938 123.214 -0.276 RESID 36 (K): HA 3.816 3.816 3.290 0.526 RESID 36 (K): CA 61.319 61.319 58.610 2.709 RESID 36 (K): CB 32.233 32.233 31.611 0.622 RESID 36 (K): H 9.050 9.050 8.828 0.222 RESID 37 (E): N 114.163 114.163 119.310 -5.147 RESID 37 (E): HA 4.049 4.049 4.140 -0.091 RESID 37 (E): CA 59.738 59.738 59.209 0.529 RESID 37 (E): CB 28.530 28.530 28.729 -0.199 RESID 37 (E): H 9.129 9.129 8.590 0.539 RESID 38 (D): N 119.868 119.868 119.762 0.106 RESID 38 (D): HA 4.202 4.202 4.569 -0.367 RESID 38 (D): CA 56.900 56.900 57.020 -0.120 RESID 38 (D): CB 40.180 40.180 41.339 -1.159 RESID 38 (D): H 7.829 7.829 7.823 0.006 RESID 39 (F): N 116.115 116.115 113.349 2.766 RESID 39 (F): HA 4.745 4.745 4.913 -0.168 RESID 39 (F): CA 57.464 57.464 55.147 2.317 RESID 39 (F): CB 40.396 40.396 37.794 2.602 RESID 39 (F): H 7.909 7.909 7.071 0.838 RESID 40 (L): N 122.224 122.224 123.296 -1.072 RESID 40 (L): HA 3.896 3.896 4.376 -0.480 RESID 40 (L): CA 56.197 56.197 54.573 1.624 RESID 40 (L): CB 43.590 43.590 42.435 1.155 RESID 40 (L): H 6.974 6.974 7.378 -0.404 RESID 41 (V): N 127.077 127.077 127.879 -0.802 RESID 41 (V): HA 3.862 3.862 4.395 -0.533 RESID 41 (V): CA 61.739 61.739 60.145 1.594 RESID 41 (V): CB 33.333 33.333 34.528 -1.195 RESID 41 (V): H 8.648 8.648 9.181 -0.533 RESID 42 (K): N 123.896 123.896 128.284 -4.388 RESID 42 (K): HA 4.387 4.387 4.080 0.307 RESID 42 (K): CA 55.341 55.341 57.005 -1.664 RESID 42 (K): CB 33.813 33.813 32.841 0.972 RESID 42 (K): H 8.077 8.077 8.649 -0.572 RESID 43 (D): N 122.944 122.944 118.810 4.134 RESID 43 (D): HA 4.534 4.534 4.580 -0.046 RESID 43 (D): CA 54.327 54.327 56.231 -1.904 RESID 43 (D): CB 41.138 41.138 40.950 0.188 RESID 43 (D): H 8.332 8.332 8.210 0.122 RESID 44 (T): N 113.734 113.734 111.827 1.907 RESID 44 (T): HA 4.184 4.184 4.483 -0.299 RESID 44 (T): CA 61.564 61.564 61.219 0.345 RESID 44 (T): CB 69.719 69.719 70.412 -0.693 RESID 44 (T): H 7.950 7.950 7.563 0.387 RESID 45 (E): N 122.650 122.650 118.957 3.693 RESID 45 (E): HA 4.163 4.163 3.977 0.186 RESID 45 (E): CA 56.427 56.427 57.638 -1.211 RESID 45 (E): CB 30.177 30.177 28.005 2.172 RESID 45 (E): H 8.289 8.289 8.843 -0.554 RESID 46 (E): N 121.892 121.892 117.994 3.898 RESID 46 (E): HA 4.145 4.145 4.388 -0.243 RESID 46 (E): CA 56.355 56.355 56.019 0.336 RESID 46 (E): CB 30.442 30.442 30.342 0.100 RESID 46 (E): H 8.192 8.192 8.208 -0.016 N HA C CA CB H RESID -2 (S): -4.172 0.116 ----- -1.544 0.203 0.082 RESID -1 (M): 3.401 -0.352 ----- 0.890 -0.896 1.219 RESID 0 (G): 1.693 ----- ----- 0.538 ----- -0.158 RESID 1 (N): 2.947 -0.136 ----- 0.369 -0.337 -0.382 RESID 2 (S): 0.485 -0.031 ----- -0.415 0.439 0.105 RESID 3 (S): 0.326 0.077 ----- -0.391 0.101 0.569 RESID 4 (K): -2.025 0.085 ----- -0.426 0.144 -0.080 RESID 5 (G): 2.288 ----- ----- 0.442 ----- 0.007 RESID 6 (V): -2.275 0.237 ----- 1.601 -0.373 -0.053 RESID 7 (Y): 3.693 -1.235 ----- 1.119 -3.536 -0.823 RESID 8 (Y): -1.587 0.261 ----- -0.897 0.776 -0.524 RESID 9 (R): -3.497 0.380 ----- 0.386 2.663 1.054 RESID 10 (N): -2.364 0.224 ----- -0.912 -2.279 -0.091 RESID 11 (E): -0.464 -0.011 ----- 0.002 0.444 0.251 RESID 12 (E): -2.313 0.036 ----- -0.239 -0.571 -1.088 RESID 13 (G): -0.279 ----- ----- -0.018 ----- 0.132 RESID 14 (Q): 1.801 -0.151 ----- 0.431 -1.059 -0.073 RESID 15 (T): -2.394 0.204 ----- 0.663 2.513 0.070 RESID 16 (W): -5.955 0.082 ----- 0.443 0.616 0.438 RESID 17 (S): 1.351 -0.429 ----- -0.675 0.335 -0.180 RESID 18 (G): ----- ----- ----- 0.083 ----- ----- RESID 19 (V): -1.945 -0.559 ----- -0.426 -0.176 -0.830 RESID 20 (G): -0.898 ----- ----- -0.223 ----- -0.330 RESID 21 (R): -1.897 -0.320 ----- 0.525 ----- -1.630 RESID 22 (Q): -0.464 -1.029 ----- 0.177 -3.647 -1.975 RESID 23 (P): ----- 0.066 ----- -1.581 -0.024 ----- RESID 24 (R): 1.662 -0.334 ----- 0.848 0.215 0.531 RESID 25 (W): -2.764 -0.521 ----- 2.850 -1.436 0.828 RESID 26 (L): 0.931 -0.774 ----- -1.373 -0.871 -2.002 RESID 27 (K): 2.036 -0.504 ----- 0.396 -0.059 -0.282 RESID 28 (E): -3.843 -0.322 ----- 0.069 0.272 0.255 RESID 29 (A): 1.871 0.019 ----- 0.828 -0.059 -0.261 RESID 30 (L): -1.818 -0.124 ----- -0.851 -2.462 0.498 RESID 31 (L): 6.364 -0.118 ----- 0.274 0.600 -0.581 RESID 32 (N): -1.466 0.149 ----- -0.984 -0.160 -0.374 RESID 33 (G): -1.984 ----- ----- 0.974 ----- -0.201 RESID 34 (M): 0.960 -0.504 ----- 0.988 -3.247 0.273 RESID 35 (K): -3.487 0.269 ----- -2.459 2.021 -0.021 RESID 36 (K): -0.276 0.526 ----- 2.709 0.622 0.222 RESID 37 (E): -5.147 -0.091 ----- 0.529 -0.199 0.539 RESID 38 (D): 0.106 -0.367 ----- -0.120 -1.159 0.006 RESID 39 (F): 2.766 -0.168 ----- 2.317 2.602 0.838 RESID 40 (L): -1.072 -0.480 ----- 1.624 1.155 -0.404 RESID 41 (V): -0.802 -0.533 ----- 1.594 -1.195 -0.533 RESID 42 (K): -4.388 0.307 ----- -1.664 0.972 -0.572 RESID 43 (D): 4.134 -0.046 ----- -1.904 0.188 0.122 RESID 44 (T): 1.907 -0.299 ----- 0.345 -0.693 0.387 RESID 45 (E): 3.693 0.186 ----- -1.211 2.172 -0.554 RESID 46 (E): 3.898 -0.243 ----- 0.336 0.100 -0.016 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 48 Average Difference: 0.304 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 56 Average Difference: 0.138 +/- 0.481 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: 1.112 ppm Count: 50 Average Difference: -0.119 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 43 Average Difference: 0.204 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 48 Average Difference: 0.109 +/- 0.665 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 124.241 -3.396 RESID -3 (H): HA 4.532 4.532 4.622 -0.090 RESID -3 (H): CA 55.523 55.523 56.288 -0.764 RESID -3 (H): CB 29.612 29.612 30.808 -1.196 RESID -3 (H): H 8.599 8.599 8.270 0.329 RESID -2 (S): N 117.754 117.754 120.606 -2.852 RESID -2 (S): HA 4.295 4.295 4.305 -0.010 RESID -2 (S): CA 58.301 58.301 59.636 -1.335 RESID -2 (S): CB 63.759 63.759 63.874 -0.115 RESID -2 (S): H 8.407 8.407 8.341 0.066 RESID -1 (M): N 122.201 122.201 120.595 1.606 RESID -1 (M): HA 4.371 4.371 4.599 -0.228 RESID -1 (M): CA 55.513 55.513 54.387 1.126 RESID -1 (M): CB 32.610 32.610 35.956 -3.346 RESID -1 (M): H 8.467 8.467 8.453 0.014 RESID 0 (G): N 109.518 109.518 111.842 -2.324 RESID 0 (G): CA 45.367 45.367 45.245 0.123 RESID 0 (G): H 8.303 8.303 8.454 -0.151 RESID 1 (N): N 118.803 118.803 120.916 -2.113 RESID 1 (N): HA 4.606 4.606 5.007 -0.401 RESID 1 (N): CA 53.256 53.256 52.486 0.770 RESID 1 (N): CB 38.894 38.894 40.350 -1.456 RESID 1 (N): H 8.275 8.275 8.696 -0.421 RESID 2 (S): N 115.840 115.840 116.542 -0.702 RESID 2 (S): HA 4.310 4.310 4.469 -0.159 RESID 2 (S): CA 58.559 58.559 58.436 0.123 RESID 2 (S): CB 63.659 63.659 62.716 0.943 RESID 2 (S): H 8.224 8.224 8.358 -0.134 RESID 3 (S): N 117.557 117.557 117.714 -0.157 RESID 3 (S): HA 4.304 4.304 4.153 0.151 RESID 3 (S): CA 58.541 58.541 58.635 -0.094 RESID 3 (S): CB 63.661 63.661 63.553 0.108 RESID 3 (S): H 8.228 8.228 7.735 0.493 RESID 4 (K): N 122.301 122.301 124.372 -2.071 RESID 4 (K): HA 4.181 4.181 4.098 0.083 RESID 4 (K): CA 56.483 56.483 56.388 0.096 RESID 4 (K): CB 32.782 32.782 32.607 0.175 RESID 4 (K): H 8.192 8.192 8.319 -0.127 RESID 5 (G): N 109.122 109.122 108.060 1.062 RESID 5 (G): CA 45.543 45.543 45.193 0.350 RESID 5 (G): H 8.275 8.275 8.376 -0.101 RESID 6 (V): N 117.135 117.135 121.453 -4.318 RESID 6 (V): HA 4.415 4.415 4.465 -0.050 RESID 6 (V): CA 60.773 60.773 58.169 2.604 RESID 6 (V): CB 33.830 33.830 34.098 -0.268 RESID 6 (V): H 7.522 7.522 7.566 -0.044 RESID 7 (Y): N 120.317 120.317 114.615 5.702 RESID 7 (Y): HA 4.381 4.381 5.409 -1.028 RESID 7 (Y): CA 56.492 56.492 55.744 0.748 RESID 7 (Y): CB 39.131 39.131 40.386 -1.255 RESID 7 (Y): H 7.929 7.929 8.321 -0.392 RESID 8 (Y): N 117.105 117.105 120.734 -3.629 RESID 8 (Y): HA 5.326 5.326 5.270 0.056 RESID 8 (Y): CA 56.891 56.891 58.750 -1.859 RESID 8 (Y): CB 41.298 41.298 39.987 1.311 RESID 8 (Y): H 8.646 8.646 9.310 -0.664 RESID 9 (R): N 122.698 122.698 124.618 -1.920 RESID 9 (R): HA 5.549 5.549 5.481 0.068 RESID 9 (R): CA 54.797 54.797 53.779 1.018 RESID 9 (R): CB 35.578 35.578 34.317 1.261 RESID 9 (R): H 9.373 9.373 8.570 0.803 RESID 10 (N): N 122.244 122.244 121.222 1.022 RESID 10 (N): HA 4.952 4.952 4.921 0.031 RESID 10 (N): CA 49.964 49.964 51.858 -1.895 RESID 10 (N): CB 38.555 38.555 40.879 -2.324 RESID 10 (N): H 7.651 7.651 7.988 -0.337 RESID 11 (E): N 118.795 118.795 118.112 0.683 RESID 11 (E): HA 3.922 3.922 3.910 0.012 RESID 11 (E): CA 58.786 58.786 59.048 -0.262 RESID 11 (E): CB 28.995 28.995 28.829 0.166 RESID 11 (E): H 8.889 8.889 8.848 0.041 RESID 12 (E): N 116.576 116.576 119.138 -2.562 RESID 12 (E): HA 4.122 4.122 4.049 0.073 RESID 12 (E): CA 56.230 56.230 56.598 -0.368 RESID 12 (E): CB 29.389 29.389 30.018 -0.629 RESID 12 (E): H 7.280 7.280 8.200 -0.920 RESID 13 (G): N 106.901 106.901 107.256 -0.355 RESID 13 (G): CA 45.135 45.135 45.054 0.081 RESID 13 (G): H 7.732 7.732 7.707 0.025 RESID 14 (Q): N 121.137 121.137 118.307 2.830 RESID 14 (Q): HA 4.126 4.126 4.519 -0.393 RESID 14 (Q): CA 56.109 56.109 54.755 1.355 RESID 14 (Q): CB 28.095 28.095 29.436 -1.341 RESID 14 (Q): H 7.737 7.737 7.685 0.052 RESID 15 (T): N 109.710 109.710 109.388 0.322 RESID 15 (T): HA 5.829 5.829 5.918 -0.089 RESID 15 (T): CA 60.280 60.280 60.773 -0.493 RESID 15 (T): CB 73.126 73.126 71.535 1.591 RESID 15 (T): H 8.351 8.351 8.495 -0.144 RESID 16 (W): N 122.132 122.132 125.066 -2.934 RESID 16 (W): HA 5.275 5.275 5.136 0.139 RESID 16 (W): CA 56.638 56.638 56.514 0.124 RESID 16 (W): CB 32.266 32.266 32.265 0.001 RESID 16 (W): H 9.480 9.480 8.961 0.519 RESID 17 (S): N 124.023 124.023 124.136 -0.113 RESID 17 (S): HA 4.231 4.231 4.616 -0.385 RESID 17 (S): CA 59.522 59.522 60.498 -0.976 RESID 17 (S): CB 64.161 64.161 63.760 0.401 RESID 17 (S): H 8.802 8.802 8.948 -0.146 RESID 18 (G): CA 44.228 44.228 44.006 0.222 RESID 19 (V): N 117.282 117.282 121.857 -4.575 RESID 19 (V): HA 3.799 3.799 4.250 -0.451 RESID 19 (V): CA 60.724 60.724 62.312 -1.588 RESID 19 (V): CB 34.256 34.256 32.466 1.790 RESID 19 (V): H 6.540 6.540 7.683 -1.143 RESID 20 (G): N 111.415 111.415 112.693 -1.278 RESID 20 (G): CA 44.618 44.618 44.609 0.009 RESID 20 (G): H 8.348 8.348 8.328 0.020 RESID 21 (R): N 118.607 118.607 120.003 -1.396 RESID 21 (R): HA 3.598 3.598 3.973 -0.375 RESID 21 (R): CA 57.420 57.420 57.232 0.188 RESID 21 (R): H 6.840 6.840 8.493 -1.653 RESID 22 (Q): N 119.299 119.299 117.526 1.773 RESID 22 (Q): HA 2.702 2.702 3.616 -0.914 RESID 22 (Q): CA 52.780 52.780 52.712 0.068 RESID 22 (Q): CB 27.170 27.170 30.178 -3.008 RESID 22 (Q): H 6.214 6.214 8.124 -1.910 RESID 23 (P): HA 4.387 4.387 4.179 0.208 RESID 23 (P): CA 60.514 60.514 61.989 -1.475 RESID 23 (P): CB 32.182 32.182 32.068 0.114 RESID 24 (R): N 123.469 123.469 120.744 2.725 RESID 24 (R): HA 3.482 3.482 3.835 -0.353 RESID 24 (R): CA 59.864 59.864 59.411 0.453 RESID 24 (R): CB 29.478 29.478 29.623 -0.145 RESID 24 (R): H 9.154 9.154 8.679 0.475 RESID 25 (W): N 113.687 113.687 117.341 -3.654 RESID 25 (W): HA 4.094 4.094 4.512 -0.418 RESID 25 (W): CA 58.573 58.573 56.258 2.315 RESID 25 (W): CB 27.025 27.025 28.296 -1.271 RESID 25 (W): H 7.813 7.813 7.261 0.552 RESID 26 (L): N 125.176 125.176 124.314 0.862 RESID 26 (L): HA 3.284 3.284 3.869 -0.586 RESID 26 (L): CA 56.386 56.386 57.857 -1.471 RESID 26 (L): CB 40.308 40.308 40.965 -0.657 RESID 26 (L): H 5.622 5.622 7.373 -1.751 RESID 27 (K): N 119.347 119.347 117.423 1.924 RESID 27 (K): HA 3.466 3.466 3.902 -0.436 RESID 27 (K): CA 59.677 59.677 59.341 0.336 RESID 27 (K): CB 31.577 31.577 31.557 0.020 RESID 27 (K): H 7.264 7.264 7.286 -0.022 RESID 28 (E): N 116.166 116.166 119.716 -3.550 RESID 28 (E): HA 3.738 3.738 4.031 -0.293 RESID 28 (E): CA 59.145 59.145 58.938 0.207 RESID 28 (E): CB 29.180 29.180 28.895 0.285 RESID 28 (E): H 8.355 8.355 7.716 0.639 RESID 29 (A): N 122.540 122.540 120.545 1.995 RESID 29 (A): HA 4.187 4.187 4.118 0.069 RESID 29 (A): CA 55.364 55.364 54.558 0.806 RESID 29 (A): CB 18.505 18.505 18.569 -0.064 RESID 29 (A): H 7.220 7.220 7.559 -0.339 RESID 30 (L): N 119.110 119.110 120.534 -1.424 RESID 30 (L): HA 4.217 4.217 4.331 -0.114 RESID 30 (L): CA 57.252 57.252 57.951 -0.699 RESID 30 (L): CB 40.193 40.193 42.621 -2.428 RESID 30 (L): H 8.143 8.143 7.761 0.382 RESID 31 (L): N 121.655 121.655 114.825 6.830 RESID 31 (L): HA 4.042 4.042 4.270 -0.228 RESID 31 (L): CA 57.247 57.247 56.728 0.519 RESID 31 (L): CB 41.660 41.660 41.073 0.587 RESID 31 (L): H 7.754 7.754 8.356 -0.602 RESID 32 (N): N 116.379 116.379 117.389 -1.010 RESID 32 (N): HA 4.746 4.746 4.616 0.130 RESID 32 (N): CA 53.052 53.052 54.221 -1.169 RESID 32 (N): CB 39.237 39.237 39.034 0.203 RESID 32 (N): H 7.475 7.475 7.809 -0.334 RESID 33 (G): N 106.130 106.130 106.972 -0.842 RESID 33 (G): CA 45.811 45.811 44.962 0.849 RESID 33 (G): H 7.674 7.674 7.789 -0.115 RESID 34 (M): N 118.621 118.621 115.376 3.245 RESID 34 (M): HA 4.527 4.527 4.909 -0.382 RESID 34 (M): CA 55.077 55.077 54.422 0.655 RESID 34 (M): CB 32.646 32.646 35.857 -3.211 RESID 34 (M): H 7.731 7.731 7.466 0.265 RESID 35 (K): N 117.415 117.415 119.659 -2.244 RESID 35 (K): HA 4.673 4.673 4.756 -0.083 RESID 35 (K): CA 54.117 54.117 55.128 -1.011 RESID 35 (K): CB 34.837 34.837 34.181 0.657 RESID 35 (K): H 8.594 8.594 8.532 0.062 RESID 36 (K): N 122.938 122.938 120.764 2.174 RESID 36 (K): HA 3.816 3.816 3.028 0.788 RESID 36 (K): CA 61.319 61.319 58.770 2.549 RESID 36 (K): CB 32.233 32.233 31.298 0.935 RESID 36 (K): H 9.050 9.050 8.786 0.264 RESID 37 (E): N 114.163 114.163 119.312 -5.149 RESID 37 (E): HA 4.049 4.049 4.142 -0.093 RESID 37 (E): CA 59.738 59.738 59.219 0.519 RESID 37 (E): CB 28.530 28.530 28.611 -0.081 RESID 37 (E): H 9.129 9.129 8.618 0.511 RESID 38 (D): N 119.868 119.868 119.160 0.708 RESID 38 (D): HA 4.202 4.202 4.399 -0.197 RESID 38 (D): CA 56.900 56.900 57.117 -0.217 RESID 38 (D): CB 40.180 40.180 41.400 -1.220 RESID 38 (D): H 7.829 7.829 7.858 -0.029 RESID 39 (F): N 116.115 116.115 112.862 3.253 RESID 39 (F): HA 4.745 4.745 4.965 -0.220 RESID 39 (F): CA 57.464 57.464 55.511 1.953 RESID 39 (F): CB 40.396 40.396 38.127 2.269 RESID 39 (F): H 7.909 7.909 7.060 0.849 RESID 40 (L): N 122.224 122.224 124.384 -2.160 RESID 40 (L): HA 3.896 3.896 4.400 -0.504 RESID 40 (L): CA 56.197 56.197 54.074 2.123 RESID 40 (L): CB 43.590 43.590 42.362 1.228 RESID 40 (L): H 6.974 6.974 7.379 -0.405 RESID 41 (V): N 127.077 127.077 121.272 5.805 RESID 41 (V): HA 3.862 3.862 4.511 -0.649 RESID 41 (V): CA 61.739 61.739 60.279 1.460 RESID 41 (V): CB 33.333 33.333 34.106 -0.773 RESID 41 (V): H 8.648 8.648 8.473 0.175 RESID 42 (K): N 123.896 123.896 121.709 2.187 RESID 42 (K): HA 4.387 4.387 4.266 0.121 RESID 42 (K): CA 55.341 55.341 54.121 1.220 RESID 42 (K): CB 33.813 33.813 34.975 -1.162 RESID 42 (K): H 8.077 8.077 7.739 0.338 RESID 43 (D): N 122.944 122.944 118.375 4.569 RESID 43 (D): HA 4.534 4.534 4.421 0.113 RESID 43 (D): CA 54.327 54.327 56.144 -1.817 RESID 43 (D): CB 41.138 41.138 40.984 0.154 RESID 43 (D): H 8.332 8.332 8.087 0.245 RESID 44 (T): N 113.734 113.734 111.336 2.398 RESID 44 (T): HA 4.184 4.184 4.429 -0.245 RESID 44 (T): CA 61.564 61.564 60.998 0.566 RESID 44 (T): CB 69.719 69.719 71.389 -1.670 RESID 44 (T): H 7.950 7.950 7.176 0.774 RESID 45 (E): N 122.650 122.650 117.608 5.042 RESID 45 (E): HA 4.163 4.163 3.899 0.264 RESID 45 (E): CA 56.427 56.427 57.411 -0.984 RESID 45 (E): CB 30.177 30.177 28.110 2.067 RESID 45 (E): H 8.289 8.289 8.656 -0.367 RESID 46 (E): N 121.892 121.892 118.592 3.300 RESID 46 (E): HA 4.145 4.145 4.455 -0.310 RESID 46 (E): CA 56.355 56.355 55.867 0.488 RESID 46 (E): CB 30.442 30.442 30.488 -0.045 RESID 46 (E): H 8.192 8.192 8.167 0.025 N HA C CA CB H RESID -2 (S): -2.852 -0.010 ----- -1.335 -0.115 0.066 RESID -1 (M): 1.606 -0.228 ----- 1.126 -3.346 0.014 RESID 0 (G): -2.324 ----- ----- 0.123 ----- -0.151 RESID 1 (N): -2.113 -0.401 ----- 0.770 -1.456 -0.421 RESID 2 (S): -0.702 -0.159 ----- 0.123 0.943 -0.134 RESID 3 (S): -0.157 0.151 ----- -0.094 0.108 0.493 RESID 4 (K): -2.071 0.083 ----- 0.096 0.175 -0.127 RESID 5 (G): 1.062 ----- ----- 0.350 ----- -0.101 RESID 6 (V): -4.318 -0.050 ----- 2.604 -0.268 -0.044 RESID 7 (Y): 5.702 -1.028 ----- 0.748 -1.255 -0.392 RESID 8 (Y): -3.629 0.056 ----- -1.859 1.311 -0.664 RESID 9 (R): -1.920 0.068 ----- 1.018 1.261 0.803 RESID 10 (N): 1.022 0.031 ----- -1.895 -2.324 -0.337 RESID 11 (E): 0.683 0.012 ----- -0.262 0.166 0.041 RESID 12 (E): -2.562 0.073 ----- -0.368 -0.629 -0.920 RESID 13 (G): -0.355 ----- ----- 0.081 ----- 0.025 RESID 14 (Q): 2.830 -0.393 ----- 1.355 -1.341 0.052 RESID 15 (T): 0.322 -0.089 ----- -0.493 1.591 -0.144 RESID 16 (W): -2.934 0.139 ----- 0.124 0.001 0.519 RESID 17 (S): -0.113 -0.385 ----- -0.976 0.401 -0.146 RESID 18 (G): ----- ----- ----- 0.222 ----- ----- RESID 19 (V): -4.575 -0.451 ----- -1.588 1.790 -1.143 RESID 20 (G): -1.278 ----- ----- 0.009 ----- 0.020 RESID 21 (R): -1.396 -0.375 ----- 0.188 ----- -1.653 RESID 22 (Q): 1.773 -0.914 ----- 0.068 -3.008 -1.910 RESID 23 (P): ----- 0.208 ----- -1.475 0.114 ----- RESID 24 (R): 2.725 -0.353 ----- 0.453 -0.145 0.475 RESID 25 (W): -3.654 -0.418 ----- 2.315 -1.271 0.552 RESID 26 (L): 0.862 -0.586 ----- -1.471 -0.657 -1.751 RESID 27 (K): 1.924 -0.436 ----- 0.336 0.020 -0.022 RESID 28 (E): -3.550 -0.293 ----- 0.207 0.285 0.639 RESID 29 (A): 1.995 0.069 ----- 0.806 -0.064 -0.339 RESID 30 (L): -1.424 -0.114 ----- -0.699 -2.428 0.382 RESID 31 (L): 6.830 -0.228 ----- 0.519 0.587 -0.602 RESID 32 (N): -1.010 0.130 ----- -1.169 0.203 -0.334 RESID 33 (G): -0.842 ----- ----- 0.849 ----- -0.115 RESID 34 (M): 3.245 -0.382 ----- 0.655 -3.211 0.265 RESID 35 (K): -2.244 -0.083 ----- -1.011 0.657 0.062 RESID 36 (K): 2.174 0.788 ----- 2.549 0.935 0.264 RESID 37 (E): -5.149 -0.093 ----- 0.519 -0.081 0.511 RESID 38 (D): 0.708 -0.197 ----- -0.217 -1.220 -0.029 RESID 39 (F): 3.253 -0.220 ----- 1.953 2.269 0.849 RESID 40 (L): -2.160 -0.504 ----- 2.123 1.228 -0.405 RESID 41 (V): 5.805 -0.649 ----- 1.460 -0.773 0.175 RESID 42 (K): 2.187 0.121 ----- 1.220 -1.162 0.338 RESID 43 (D): 4.569 0.113 ----- -1.817 0.154 0.245 RESID 44 (T): 2.398 -0.245 ----- 0.566 -1.670 0.774 RESID 45 (E): 5.042 0.264 ----- -0.984 2.067 -0.367 RESID 46 (E): 3.300 -0.310 ----- 0.488 -0.045 0.025 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 48 Average Difference: -0.110 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 56 Average Difference: 0.162 +/- 0.464 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: 1.134 ppm Count: 50 Average Difference: -0.151 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 43 Average Difference: 0.265 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 48 Average Difference: 0.090 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 111.524 9.321 RESID -3 (H): HA 4.532 4.532 4.300 0.232 RESID -3 (H): CA 55.523 55.523 56.949 -1.426 RESID -3 (H): CB 29.612 29.612 27.406 2.206 RESID -3 (H): H 8.599 8.599 8.580 0.019 RESID -2 (S): N 117.754 117.754 115.406 2.348 RESID -2 (S): HA 4.295 4.295 4.463 -0.168 RESID -2 (S): CA 58.301 58.301 59.519 -1.218 RESID -2 (S): CB 63.759 63.759 64.711 -0.952 RESID -2 (S): H 8.407 8.407 7.578 0.829 RESID -1 (M): N 122.201 122.201 119.520 2.681 RESID -1 (M): HA 4.371 4.371 4.127 0.244 RESID -1 (M): CA 55.513 55.513 56.366 -0.853 RESID -1 (M): CB 32.610 32.610 32.157 0.453 RESID -1 (M): H 8.467 8.467 8.054 0.413 RESID 0 (G): N 109.518 109.518 109.322 0.196 RESID 0 (G): CA 45.367 45.367 45.113 0.254 RESID 0 (G): H 8.303 8.303 8.452 -0.149 RESID 1 (N): N 118.803 118.803 123.984 -5.181 RESID 1 (N): HA 4.606 4.606 4.730 -0.124 RESID 1 (N): CA 53.256 53.256 53.538 -0.282 RESID 1 (N): CB 38.894 38.894 39.922 -1.028 RESID 1 (N): H 8.275 8.275 8.545 -0.270 RESID 2 (S): N 115.840 115.840 117.749 -1.909 RESID 2 (S): HA 4.310 4.310 4.778 -0.468 RESID 2 (S): CA 58.559 58.559 57.858 0.700 RESID 2 (S): CB 63.659 63.659 64.238 -0.579 RESID 2 (S): H 8.224 8.224 8.447 -0.223 RESID 3 (S): N 117.557 117.557 116.371 1.186 RESID 3 (S): HA 4.304 4.304 4.500 -0.196 RESID 3 (S): CA 58.541 58.541 59.084 -0.543 RESID 3 (S): CB 63.661 63.661 63.581 0.080 RESID 3 (S): H 8.228 8.228 7.999 0.229 RESID 4 (K): N 122.301 122.301 120.406 1.895 RESID 4 (K): HA 4.181 4.181 4.417 -0.236 RESID 4 (K): CA 56.483 56.483 55.239 1.244 RESID 4 (K): CB 32.782 32.782 35.486 -2.704 RESID 4 (K): H 8.192 8.192 7.367 0.825 RESID 5 (G): N 109.122 109.122 109.883 -0.761 RESID 5 (G): CA 45.543 45.543 45.921 -0.378 RESID 5 (G): H 8.275 8.275 8.430 -0.155 RESID 6 (V): N 117.135 117.135 126.238 -9.103 RESID 6 (V): HA 4.415 4.415 4.233 0.182 RESID 6 (V): CA 60.773 60.773 59.646 1.127 RESID 6 (V): CB 33.830 33.830 34.196 -0.366 RESID 6 (V): H 7.522 7.522 7.766 -0.244 RESID 7 (Y): N 120.317 120.317 123.719 -3.402 RESID 7 (Y): HA 4.381 4.381 5.287 -0.906 RESID 7 (Y): CA 56.492 56.492 54.790 1.702 RESID 7 (Y): CB 39.131 39.131 40.212 -1.081 RESID 7 (Y): H 7.929 7.929 8.484 -0.555 RESID 8 (Y): N 117.105 117.105 118.764 -1.659 RESID 8 (Y): HA 5.326 5.326 5.272 0.054 RESID 8 (Y): CA 56.891 56.891 58.243 -1.352 RESID 8 (Y): CB 41.298 41.298 41.051 0.247 RESID 8 (Y): H 8.646 8.646 9.309 -0.663 RESID 9 (R): N 122.698 122.698 123.586 -0.888 RESID 9 (R): HA 5.549 5.549 5.364 0.185 RESID 9 (R): CA 54.797 54.797 54.377 0.421 RESID 9 (R): CB 35.578 35.578 34.818 0.760 RESID 9 (R): H 9.373 9.373 8.821 0.552 RESID 10 (N): N 122.244 122.244 122.687 -0.443 RESID 10 (N): HA 4.952 4.952 4.734 0.218 RESID 10 (N): CA 49.964 49.964 51.059 -1.095 RESID 10 (N): CB 38.555 38.555 40.969 -2.414 RESID 10 (N): H 7.651 7.651 7.657 -0.006 RESID 11 (E): N 118.795 118.795 119.024 -0.229 RESID 11 (E): HA 3.922 3.922 3.967 -0.045 RESID 11 (E): CA 58.786 58.786 58.995 -0.209 RESID 11 (E): CB 28.995 28.995 28.497 0.498 RESID 11 (E): H 8.889 8.889 8.445 0.444 RESID 12 (E): N 116.576 116.576 118.534 -1.958 RESID 12 (E): HA 4.122 4.122 4.080 0.042 RESID 12 (E): CA 56.230 56.230 56.338 -0.108 RESID 12 (E): CB 29.389 29.389 29.779 -0.390 RESID 12 (E): H 7.280 7.280 8.224 -0.944 RESID 13 (G): N 106.901 106.901 107.337 -0.436 RESID 13 (G): CA 45.135 45.135 45.117 0.018 RESID 13 (G): H 7.732 7.732 7.789 -0.057 RESID 14 (Q): N 121.137 121.137 119.518 1.619 RESID 14 (Q): HA 4.126 4.126 4.194 -0.068 RESID 14 (Q): CA 56.109 56.109 55.732 0.377 RESID 14 (Q): CB 28.095 28.095 28.828 -0.733 RESID 14 (Q): H 7.737 7.737 7.755 -0.018 RESID 15 (T): N 109.710 109.710 111.798 -2.088 RESID 15 (T): HA 5.829 5.829 5.788 0.041 RESID 15 (T): CA 60.280 60.280 60.203 0.077 RESID 15 (T): CB 73.126 73.126 71.235 1.891 RESID 15 (T): H 8.351 8.351 8.155 0.196 RESID 16 (W): N 122.132 122.132 126.159 -4.027 RESID 16 (W): HA 5.275 5.275 5.182 0.093 RESID 16 (W): CA 56.638 56.638 56.230 0.408 RESID 16 (W): CB 32.266 32.266 32.209 0.056 RESID 16 (W): H 9.480 9.480 9.189 0.291 RESID 17 (S): N 124.023 124.023 124.058 -0.035 RESID 17 (S): HA 4.231 4.231 4.554 -0.323 RESID 17 (S): CA 59.522 59.522 60.504 -0.982 RESID 17 (S): CB 64.161 64.161 63.628 0.533 RESID 17 (S): H 8.802 8.802 9.003 -0.201 RESID 18 (G): CA 44.228 44.228 44.552 -0.324 RESID 19 (V): N 117.282 117.282 113.389 3.893 RESID 19 (V): HA 3.799 3.799 4.620 -0.821 RESID 19 (V): CA 60.724 60.724 59.343 1.381 RESID 19 (V): CB 34.256 34.256 33.499 0.757 RESID 19 (V): H 6.540 6.540 7.507 -0.967 RESID 20 (G): N 111.415 111.415 109.709 1.706 RESID 20 (G): CA 44.618 44.618 45.721 -1.103 RESID 20 (G): H 8.348 8.348 8.479 -0.131 RESID 21 (R): N 118.607 118.607 122.436 -3.829 RESID 21 (R): HA 3.598 3.598 4.529 -0.931 RESID 21 (R): CA 57.420 57.420 55.585 1.835 RESID 21 (R): H 6.840 6.840 8.567 -1.727 RESID 22 (Q): N 119.299 119.299 119.781 -0.482 RESID 22 (Q): HA 2.702 2.702 3.657 -0.955 RESID 22 (Q): CA 52.780 52.780 52.590 0.190 RESID 22 (Q): CB 27.170 27.170 28.840 -1.670 RESID 22 (Q): H 6.214 6.214 8.311 -2.097 RESID 23 (P): HA 4.387 4.387 4.346 0.041 RESID 23 (P): CA 60.514 60.514 61.673 -1.159 RESID 23 (P): CB 32.182 32.182 32.397 -0.215 RESID 24 (R): N 123.469 123.469 121.014 2.455 RESID 24 (R): HA 3.482 3.482 3.840 -0.358 RESID 24 (R): CA 59.864 59.864 59.308 0.556 RESID 24 (R): CB 29.478 29.478 29.114 0.364 RESID 24 (R): H 9.154 9.154 8.548 0.606 RESID 25 (W): N 113.687 113.687 117.872 -4.185 RESID 25 (W): HA 4.094 4.094 4.450 -0.356 RESID 25 (W): CA 58.573 58.573 56.529 2.044 RESID 25 (W): CB 27.025 27.025 27.764 -0.739 RESID 25 (W): H 7.813 7.813 7.694 0.119 RESID 26 (L): N 125.176 125.176 122.861 2.315 RESID 26 (L): HA 3.284 3.284 3.848 -0.564 RESID 26 (L): CA 56.386 56.386 57.599 -1.213 RESID 26 (L): CB 40.308 40.308 40.850 -0.542 RESID 26 (L): H 5.622 5.622 7.164 -1.542 RESID 27 (K): N 119.347 119.347 119.469 -0.122 RESID 27 (K): HA 3.466 3.466 3.859 -0.393 RESID 27 (K): CA 59.677 59.677 59.814 -0.137 RESID 27 (K): CB 31.577 31.577 32.320 -0.743 RESID 27 (K): H 7.264 7.264 7.481 -0.217 RESID 28 (E): N 116.166 116.166 118.737 -2.571 RESID 28 (E): HA 3.738 3.738 4.026 -0.288 RESID 28 (E): CA 59.145 59.145 59.048 0.097 RESID 28 (E): CB 29.180 29.180 29.209 -0.029 RESID 28 (E): H 8.355 8.355 7.671 0.684 RESID 29 (A): N 122.540 122.540 121.003 1.537 RESID 29 (A): HA 4.187 4.187 4.108 0.079 RESID 29 (A): CA 55.364 55.364 54.594 0.770 RESID 29 (A): CB 18.505 18.505 18.445 0.060 RESID 29 (A): H 7.220 7.220 8.322 -1.102 RESID 30 (L): N 119.110 119.110 120.472 -1.362 RESID 30 (L): HA 4.217 4.217 4.644 -0.427 RESID 30 (L): CA 57.252 57.252 57.721 -0.469 RESID 30 (L): CB 40.193 40.193 42.703 -2.510 RESID 30 (L): H 8.143 8.143 7.704 0.439 RESID 31 (L): N 121.655 121.655 116.209 5.446 RESID 31 (L): HA 4.042 4.042 4.141 -0.099 RESID 31 (L): CA 57.247 57.247 57.081 0.166 RESID 31 (L): CB 41.660 41.660 41.069 0.591 RESID 31 (L): H 7.754 7.754 8.252 -0.498 RESID 32 (N): N 116.379 116.379 117.543 -1.164 RESID 32 (N): HA 4.746 4.746 4.586 0.160 RESID 32 (N): CA 53.052 53.052 54.190 -1.138 RESID 32 (N): CB 39.237 39.237 39.394 -0.157 RESID 32 (N): H 7.475 7.475 7.857 -0.382 RESID 33 (G): N 106.130 106.130 107.510 -1.380 RESID 33 (G): CA 45.811 45.811 44.833 0.978 RESID 33 (G): H 7.674 7.674 7.938 -0.264 RESID 34 (M): N 118.621 118.621 117.640 0.981 RESID 34 (M): HA 4.527 4.527 5.055 -0.528 RESID 34 (M): CA 55.077 55.077 53.952 1.125 RESID 34 (M): CB 32.646 32.646 35.382 -2.736 RESID 34 (M): H 7.731 7.731 7.525 0.206 RESID 35 (K): N 117.415 117.415 121.459 -4.044 RESID 35 (K): HA 4.673 4.673 4.393 0.280 RESID 35 (K): CA 54.117 54.117 56.517 -2.400 RESID 35 (K): CB 34.837 34.837 33.394 1.443 RESID 35 (K): H 8.594 8.594 8.701 -0.107 RESID 36 (K): N 122.938 122.938 120.549 2.389 RESID 36 (K): HA 3.816 3.816 3.114 0.702 RESID 36 (K): CA 61.319 61.319 58.640 2.679 RESID 36 (K): CB 32.233 32.233 31.513 0.720 RESID 36 (K): H 9.050 9.050 8.795 0.255 RESID 37 (E): N 114.163 114.163 118.290 -4.127 RESID 37 (E): HA 4.049 4.049 4.221 -0.172 RESID 37 (E): CA 59.738 59.738 58.739 0.999 RESID 37 (E): CB 28.530 28.530 28.493 0.037 RESID 37 (E): H 9.129 9.129 8.713 0.416 RESID 38 (D): N 119.868 119.868 119.121 0.747 RESID 38 (D): HA 4.202 4.202 4.081 0.121 RESID 38 (D): CA 56.900 56.900 57.397 -0.497 RESID 38 (D): CB 40.180 40.180 41.324 -1.144 RESID 38 (D): H 7.829 7.829 7.726 0.103 RESID 39 (F): N 116.115 116.115 113.769 2.346 RESID 39 (F): HA 4.745 4.745 5.204 -0.459 RESID 39 (F): CA 57.464 57.464 55.024 2.440 RESID 39 (F): CB 40.396 40.396 38.209 2.188 RESID 39 (F): H 7.909 7.909 7.141 0.768 RESID 40 (L): N 122.224 122.224 122.867 -0.643 RESID 40 (L): HA 3.896 3.896 4.451 -0.555 RESID 40 (L): CA 56.197 56.197 54.503 1.694 RESID 40 (L): CB 43.590 43.590 43.093 0.497 RESID 40 (L): H 6.974 6.974 7.623 -0.649 RESID 41 (V): N 127.077 127.077 125.428 1.649 RESID 41 (V): HA 3.862 3.862 4.471 -0.609 RESID 41 (V): CA 61.739 61.739 60.168 1.571 RESID 41 (V): CB 33.333 33.333 35.305 -1.972 RESID 41 (V): H 8.648 8.648 9.086 -0.438 RESID 42 (K): N 123.896 123.896 125.585 -1.689 RESID 42 (K): HA 4.387 4.387 4.527 -0.140 RESID 42 (K): CA 55.341 55.341 54.101 1.240 RESID 42 (K): CB 33.813 33.813 34.947 -1.134 RESID 42 (K): H 8.077 8.077 8.296 -0.219 RESID 43 (D): N 122.944 122.944 119.006 3.938 RESID 43 (D): HA 4.534 4.534 4.390 0.144 RESID 43 (D): CA 54.327 54.327 56.416 -2.089 RESID 43 (D): CB 41.138 41.138 41.321 -0.183 RESID 43 (D): H 8.332 8.332 8.483 -0.151 RESID 44 (T): N 113.734 113.734 113.502 0.232 RESID 44 (T): HA 4.184 4.184 4.340 -0.156 RESID 44 (T): CA 61.564 61.564 61.485 0.079 RESID 44 (T): CB 69.719 69.719 69.850 -0.131 RESID 44 (T): H 7.950 7.950 7.702 0.248 RESID 45 (E): N 122.650 122.650 122.462 0.188 RESID 45 (E): HA 4.163 4.163 3.981 0.182 RESID 45 (E): CA 56.427 56.427 57.551 -1.124 RESID 45 (E): CB 30.177 30.177 27.980 2.197 RESID 45 (E): H 8.289 8.289 8.691 -0.402 RESID 46 (E): N 121.892 121.892 118.453 3.439 RESID 46 (E): HA 4.145 4.145 4.258 -0.113 RESID 46 (E): CA 56.355 56.355 56.182 0.173 RESID 46 (E): CB 30.442 30.442 30.713 -0.272 RESID 46 (E): H 8.192 8.192 8.120 0.072 N HA C CA CB H RESID -2 (S): 2.348 -0.168 ----- -1.218 -0.952 0.829 RESID -1 (M): 2.681 0.244 ----- -0.853 0.453 0.413 RESID 0 (G): 0.196 ----- ----- 0.254 ----- -0.149 RESID 1 (N): -5.181 -0.124 ----- -0.282 -1.028 -0.270 RESID 2 (S): -1.909 -0.468 ----- 0.700 -0.579 -0.223 RESID 3 (S): 1.186 -0.196 ----- -0.543 0.080 0.229 RESID 4 (K): 1.895 -0.236 ----- 1.244 -2.704 0.825 RESID 5 (G): -0.761 ----- ----- -0.378 ----- -0.155 RESID 6 (V): -9.103 0.182 ----- 1.127 -0.366 -0.244 RESID 7 (Y): -3.402 -0.906 ----- 1.702 -1.081 -0.555 RESID 8 (Y): -1.659 0.054 ----- -1.352 0.247 -0.663 RESID 9 (R): -0.888 0.185 ----- 0.421 0.760 0.552 RESID 10 (N): -0.443 0.218 ----- -1.095 -2.414 -0.006 RESID 11 (E): -0.229 -0.045 ----- -0.209 0.498 0.444 RESID 12 (E): -1.958 0.042 ----- -0.108 -0.390 -0.944 RESID 13 (G): -0.436 ----- ----- 0.018 ----- -0.057 RESID 14 (Q): 1.619 -0.068 ----- 0.377 -0.733 -0.018 RESID 15 (T): -2.088 0.041 ----- 0.077 1.891 0.196 RESID 16 (W): -4.027 0.093 ----- 0.408 0.056 0.291 RESID 17 (S): -0.035 -0.323 ----- -0.982 0.533 -0.201 RESID 18 (G): ----- ----- ----- -0.324 ----- ----- RESID 19 (V): 3.893 -0.821 ----- 1.381 0.757 -0.967 RESID 20 (G): 1.706 ----- ----- -1.103 ----- -0.131 RESID 21 (R): -3.829 -0.931 ----- 1.835 ----- -1.727 RESID 22 (Q): -0.482 -0.955 ----- 0.190 -1.670 -2.097 RESID 23 (P): ----- 0.041 ----- -1.159 -0.215 ----- RESID 24 (R): 2.455 -0.358 ----- 0.556 0.364 0.606 RESID 25 (W): -4.185 -0.356 ----- 2.044 -0.739 0.119 RESID 26 (L): 2.315 -0.564 ----- -1.213 -0.542 -1.542 RESID 27 (K): -0.122 -0.393 ----- -0.137 -0.743 -0.217 RESID 28 (E): -2.571 -0.288 ----- 0.097 -0.029 0.684 RESID 29 (A): 1.537 0.079 ----- 0.770 0.060 -1.102 RESID 30 (L): -1.362 -0.427 ----- -0.469 -2.510 0.439 RESID 31 (L): 5.446 -0.099 ----- 0.166 0.591 -0.498 RESID 32 (N): -1.164 0.160 ----- -1.138 -0.157 -0.382 RESID 33 (G): -1.380 ----- ----- 0.978 ----- -0.264 RESID 34 (M): 0.981 -0.528 ----- 1.125 -2.736 0.206 RESID 35 (K): -4.044 0.280 ----- -2.400 1.443 -0.107 RESID 36 (K): 2.389 0.702 ----- 2.679 0.720 0.255 RESID 37 (E): -4.127 -0.172 ----- 0.999 0.037 0.416 RESID 38 (D): 0.747 0.121 ----- -0.497 -1.144 0.103 RESID 39 (F): 2.346 -0.459 ----- 2.440 2.188 0.768 RESID 40 (L): -0.643 -0.555 ----- 1.694 0.497 -0.649 RESID 41 (V): 1.649 -0.609 ----- 1.571 -1.972 -0.438 RESID 42 (K): -1.689 -0.140 ----- 1.240 -1.134 -0.219 RESID 43 (D): 3.938 0.144 ----- -2.089 -0.183 -0.151 RESID 44 (T): 0.232 -0.156 ----- 0.079 -0.131 0.248 RESID 45 (E): 0.188 0.182 ----- -1.124 2.197 -0.402 RESID 46 (E): 3.439 -0.113 ----- 0.173 -0.272 0.072 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 48 Average Difference: 0.109 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 56 Average Difference: 0.163 +/- 0.481 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: 1.154 ppm Count: 50 Average Difference: -0.125 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 43 Average Difference: 0.206 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 48 Average Difference: 0.139 +/- 0.627 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 124.883 -4.038 RESID -3 (H): HA 4.532 4.532 4.637 -0.105 RESID -3 (H): CA 55.523 55.523 56.116 -0.593 RESID -3 (H): CB 29.612 29.612 30.910 -1.298 RESID -3 (H): H 8.599 8.599 8.419 0.180 RESID -2 (S): N 117.754 117.754 121.074 -3.320 RESID -2 (S): HA 4.295 4.295 4.236 0.059 RESID -2 (S): CA 58.301 58.301 59.420 -1.119 RESID -2 (S): CB 63.759 63.759 63.530 0.229 RESID -2 (S): H 8.407 8.407 8.435 -0.028 RESID -1 (M): N 122.201 122.201 121.748 0.453 RESID -1 (M): HA 4.371 4.371 4.552 -0.181 RESID -1 (M): CA 55.513 55.513 55.009 0.504 RESID -1 (M): CB 32.610 32.610 35.201 -2.591 RESID -1 (M): H 8.467 8.467 7.744 0.723 RESID 0 (G): N 109.518 109.518 113.064 -3.546 RESID 0 (G): CA 45.367 45.367 45.536 -0.169 RESID 0 (G): H 8.303 8.303 8.221 0.082 RESID 1 (N): N 118.803 118.803 121.976 -3.173 RESID 1 (N): HA 4.606 4.606 4.853 -0.247 RESID 1 (N): CA 53.256 53.256 52.665 0.591 RESID 1 (N): CB 38.894 38.894 39.873 -0.979 RESID 1 (N): H 8.275 8.275 8.297 -0.022 RESID 2 (S): N 115.840 115.840 116.980 -1.140 RESID 2 (S): HA 4.310 4.310 4.511 -0.201 RESID 2 (S): CA 58.559 58.559 58.326 0.233 RESID 2 (S): CB 63.659 63.659 63.111 0.548 RESID 2 (S): H 8.224 8.224 8.316 -0.092 RESID 3 (S): N 117.557 117.557 118.357 -0.800 RESID 3 (S): HA 4.304 4.304 4.218 0.086 RESID 3 (S): CA 58.541 58.541 58.559 -0.018 RESID 3 (S): CB 63.661 63.661 63.502 0.159 RESID 3 (S): H 8.228 8.228 7.550 0.678 RESID 4 (K): N 122.301 122.301 124.170 -1.869 RESID 4 (K): HA 4.181 4.181 4.153 0.028 RESID 4 (K): CA 56.483 56.483 56.393 0.090 RESID 4 (K): CB 32.782 32.782 32.507 0.275 RESID 4 (K): H 8.192 8.192 8.258 -0.066 RESID 5 (G): N 109.122 109.122 107.489 1.633 RESID 5 (G): CA 45.543 45.543 45.302 0.241 RESID 5 (G): H 8.275 8.275 8.319 -0.044 RESID 6 (V): N 117.135 117.135 121.296 -4.161 RESID 6 (V): HA 4.415 4.415 4.601 -0.186 RESID 6 (V): CA 60.773 60.773 58.785 1.988 RESID 6 (V): CB 33.830 33.830 34.426 -0.596 RESID 6 (V): H 7.522 7.522 7.690 -0.168 RESID 7 (Y): N 120.317 120.317 113.370 6.947 RESID 7 (Y): HA 4.381 4.381 5.408 -1.027 RESID 7 (Y): CA 56.492 56.492 55.666 0.826 RESID 7 (Y): CB 39.131 39.131 40.246 -1.115 RESID 7 (Y): H 7.929 7.929 8.381 -0.452 RESID 8 (Y): N 117.105 117.105 120.501 -3.396 RESID 8 (Y): HA 5.326 5.326 5.351 -0.025 RESID 8 (Y): CA 56.891 56.891 58.462 -1.571 RESID 8 (Y): CB 41.298 41.298 40.442 0.856 RESID 8 (Y): H 8.646 8.646 9.347 -0.701 RESID 9 (R): N 122.698 122.698 124.027 -1.329 RESID 9 (R): HA 5.549 5.549 5.232 0.317 RESID 9 (R): CA 54.797 54.797 54.111 0.686 RESID 9 (R): CB 35.578 35.578 34.432 1.146 RESID 9 (R): H 9.373 9.373 8.346 1.027 RESID 10 (N): N 122.244 122.244 121.759 0.485 RESID 10 (N): HA 4.952 4.952 4.684 0.268 RESID 10 (N): CA 49.964 49.964 51.411 -1.447 RESID 10 (N): CB 38.555 38.555 41.042 -2.487 RESID 10 (N): H 7.651 7.651 7.733 -0.082 RESID 11 (E): N 118.795 118.795 119.514 -0.719 RESID 11 (E): HA 3.922 3.922 3.951 -0.029 RESID 11 (E): CA 58.786 58.786 58.691 0.095 RESID 11 (E): CB 28.995 28.995 28.544 0.452 RESID 11 (E): H 8.889 8.889 8.651 0.238 RESID 12 (E): N 116.576 116.576 119.241 -2.665 RESID 12 (E): HA 4.122 4.122 4.105 0.017 RESID 12 (E): CA 56.230 56.230 56.566 -0.336 RESID 12 (E): CB 29.389 29.389 29.976 -0.587 RESID 12 (E): H 7.280 7.280 8.263 -0.983 RESID 13 (G): N 106.901 106.901 107.075 -0.174 RESID 13 (G): CA 45.135 45.135 45.159 -0.024 RESID 13 (G): H 7.732 7.732 7.689 0.043 RESID 14 (Q): N 121.137 121.137 119.165 1.972 RESID 14 (Q): HA 4.126 4.126 4.266 -0.140 RESID 14 (Q): CA 56.109 56.109 56.190 -0.081 RESID 14 (Q): CB 28.095 28.095 28.781 -0.686 RESID 14 (Q): H 7.737 7.737 7.796 -0.059 RESID 15 (T): N 109.710 109.710 111.041 -1.331 RESID 15 (T): HA 5.829 5.829 5.745 0.084 RESID 15 (T): CA 60.280 60.280 60.355 -0.075 RESID 15 (T): CB 73.126 73.126 70.822 2.304 RESID 15 (T): H 8.351 8.351 8.384 -0.033 RESID 16 (W): N 122.132 122.132 127.300 -5.168 RESID 16 (W): HA 5.275 5.275 5.199 0.076 RESID 16 (W): CA 56.638 56.638 56.067 0.571 RESID 16 (W): CB 32.266 32.266 31.967 0.299 RESID 16 (W): H 9.480 9.480 9.169 0.311 RESID 17 (S): N 124.023 124.023 124.026 -0.003 RESID 17 (S): HA 4.231 4.231 4.546 -0.315 RESID 17 (S): CA 59.522 59.522 60.578 -1.056 RESID 17 (S): CB 64.161 64.161 63.542 0.619 RESID 17 (S): H 8.802 8.802 9.099 -0.297 RESID 18 (G): CA 44.228 44.228 44.013 0.215 RESID 19 (V): N 117.282 117.282 119.079 -1.797 RESID 19 (V): HA 3.799 3.799 4.455 -0.656 RESID 19 (V): CA 60.724 60.724 59.923 0.801 RESID 19 (V): CB 34.256 34.256 34.678 -0.422 RESID 19 (V): H 6.540 6.540 7.499 -0.959 RESID 20 (G): N 111.415 111.415 111.343 0.072 RESID 20 (G): CA 44.618 44.618 45.018 -0.400 RESID 20 (G): H 8.348 8.348 8.818 -0.470 RESID 21 (R): N 118.607 118.607 120.068 -1.461 RESID 21 (R): HA 3.598 3.598 3.937 -0.339 RESID 21 (R): CA 57.420 57.420 57.183 0.237 RESID 21 (R): H 6.840 6.840 8.480 -1.640 RESID 22 (Q): N 119.299 119.299 117.361 1.938 RESID 22 (Q): HA 2.702 2.702 3.482 -0.780 RESID 22 (Q): CA 52.780 52.780 52.764 0.015 RESID 22 (Q): CB 27.170 27.170 29.824 -2.654 RESID 22 (Q): H 6.214 6.214 8.043 -1.829 RESID 23 (P): HA 4.387 4.387 4.135 0.252 RESID 23 (P): CA 60.514 60.514 61.611 -1.097 RESID 23 (P): CB 32.182 32.182 31.703 0.479 RESID 24 (R): N 123.469 123.469 119.815 3.654 RESID 24 (R): HA 3.482 3.482 3.925 -0.443 RESID 24 (R): CA 59.864 59.864 58.923 0.941 RESID 24 (R): CB 29.478 29.478 29.685 -0.207 RESID 24 (R): H 9.154 9.154 8.613 0.541 RESID 25 (W): N 113.687 113.687 116.656 -2.969 RESID 25 (W): HA 4.094 4.094 4.620 -0.526 RESID 25 (W): CA 58.573 58.573 55.843 2.730 RESID 25 (W): CB 27.025 27.025 27.878 -0.853 RESID 25 (W): H 7.813 7.813 7.314 0.499 RESID 26 (L): N 125.176 125.176 124.107 1.069 RESID 26 (L): HA 3.284 3.284 3.929 -0.645 RESID 26 (L): CA 56.386 56.386 57.953 -1.567 RESID 26 (L): CB 40.308 40.308 41.050 -0.742 RESID 26 (L): H 5.622 5.622 7.042 -1.420 RESID 27 (K): N 119.347 119.347 117.020 2.327 RESID 27 (K): HA 3.466 3.466 3.965 -0.499 RESID 27 (K): CA 59.677 59.677 59.358 0.319 RESID 27 (K): CB 31.577 31.577 31.699 -0.122 RESID 27 (K): H 7.264 7.264 7.427 -0.163 RESID 28 (E): N 116.166 116.166 120.015 -3.849 RESID 28 (E): HA 3.738 3.738 4.056 -0.318 RESID 28 (E): CA 59.145 59.145 58.935 0.210 RESID 28 (E): CB 29.180 29.180 28.970 0.210 RESID 28 (E): H 8.355 8.355 7.731 0.624 RESID 29 (A): N 122.540 122.540 120.915 1.625 RESID 29 (A): HA 4.187 4.187 4.139 0.048 RESID 29 (A): CA 55.364 55.364 54.705 0.659 RESID 29 (A): CB 18.505 18.505 18.570 -0.065 RESID 29 (A): H 7.220 7.220 7.746 -0.526 RESID 30 (L): N 119.110 119.110 120.648 -1.538 RESID 30 (L): HA 4.217 4.217 4.619 -0.402 RESID 30 (L): CA 57.252 57.252 57.585 -0.333 RESID 30 (L): CB 40.193 40.193 42.406 -2.213 RESID 30 (L): H 8.143 8.143 7.659 0.484 RESID 31 (L): N 121.655 121.655 115.844 5.811 RESID 31 (L): HA 4.042 4.042 4.200 -0.158 RESID 31 (L): CA 57.247 57.247 56.877 0.370 RESID 31 (L): CB 41.660 41.660 41.081 0.579 RESID 31 (L): H 7.754 7.754 8.296 -0.542 RESID 32 (N): N 116.379 116.379 117.117 -0.738 RESID 32 (N): HA 4.746 4.746 4.678 0.068 RESID 32 (N): CA 53.052 53.052 53.549 -0.497 RESID 32 (N): CB 39.237 39.237 38.481 0.756 RESID 32 (N): H 7.475 7.475 7.796 -0.321 RESID 33 (G): N 106.130 106.130 107.838 -1.708 RESID 33 (G): CA 45.811 45.811 45.229 0.582 RESID 33 (G): H 7.674 7.674 7.829 -0.155 RESID 34 (M): N 118.621 118.621 114.551 4.070 RESID 34 (M): HA 4.527 4.527 4.972 -0.445 RESID 34 (M): CA 55.077 55.077 54.177 0.900 RESID 34 (M): CB 32.646 32.646 35.791 -3.145 RESID 34 (M): H 7.731 7.731 7.450 0.281 RESID 35 (K): N 117.415 117.415 120.084 -2.669 RESID 35 (K): HA 4.673 4.673 4.555 0.118 RESID 35 (K): CA 54.117 54.117 55.691 -1.574 RESID 35 (K): CB 34.837 34.837 33.325 1.512 RESID 35 (K): H 8.594 8.594 8.760 -0.166 RESID 36 (K): N 122.938 122.938 121.378 1.560 RESID 36 (K): HA 3.816 3.816 3.072 0.744 RESID 36 (K): CA 61.319 61.319 58.612 2.707 RESID 36 (K): CB 32.233 32.233 31.383 0.850 RESID 36 (K): H 9.050 9.050 8.770 0.280 RESID 37 (E): N 114.163 114.163 119.254 -5.091 RESID 37 (E): HA 4.049 4.049 4.158 -0.109 RESID 37 (E): CA 59.738 59.738 59.334 0.404 RESID 37 (E): CB 28.530 28.530 28.709 -0.179 RESID 37 (E): H 9.129 9.129 8.567 0.562 RESID 38 (D): N 119.868 119.868 118.737 1.131 RESID 38 (D): HA 4.202 4.202 4.526 -0.324 RESID 38 (D): CA 56.900 56.900 57.190 -0.290 RESID 38 (D): CB 40.180 40.180 41.521 -1.341 RESID 38 (D): H 7.829 7.829 7.575 0.254 RESID 39 (F): N 116.115 116.115 112.791 3.324 RESID 39 (F): HA 4.745 4.745 4.925 -0.180 RESID 39 (F): CA 57.464 57.464 55.327 2.137 RESID 39 (F): CB 40.396 40.396 37.737 2.659 RESID 39 (F): H 7.909 7.909 6.930 0.979 RESID 40 (L): N 122.224 122.224 124.233 -2.009 RESID 40 (L): HA 3.896 3.896 4.349 -0.453 RESID 40 (L): CA 56.197 56.197 54.259 1.938 RESID 40 (L): CB 43.590 43.590 42.703 0.887 RESID 40 (L): H 6.974 6.974 7.477 -0.503 RESID 41 (V): N 127.077 127.077 121.034 6.043 RESID 41 (V): HA 3.862 3.862 4.507 -0.645 RESID 41 (V): CA 61.739 61.739 58.821 2.918 RESID 41 (V): CB 33.333 33.333 34.287 -0.954 RESID 41 (V): H 8.648 8.648 8.538 0.110 RESID 42 (K): N 123.896 123.896 121.566 2.330 RESID 42 (K): HA 4.387 4.387 4.265 0.122 RESID 42 (K): CA 55.341 55.341 53.616 1.725 RESID 42 (K): CB 33.813 33.813 34.255 -0.442 RESID 42 (K): H 8.077 8.077 7.985 0.092 RESID 43 (D): N 122.944 122.944 118.001 4.943 RESID 43 (D): HA 4.534 4.534 4.216 0.318 RESID 43 (D): CA 54.327 54.327 56.239 -1.912 RESID 43 (D): CB 41.138 41.138 40.832 0.306 RESID 43 (D): H 8.332 8.332 8.225 0.107 RESID 44 (T): N 113.734 113.734 113.653 0.081 RESID 44 (T): HA 4.184 4.184 4.342 -0.158 RESID 44 (T): CA 61.564 61.564 61.519 0.045 RESID 44 (T): CB 69.719 69.719 70.359 -0.640 RESID 44 (T): H 7.950 7.950 7.462 0.488 RESID 45 (E): N 122.650 122.650 121.415 1.235 RESID 45 (E): HA 4.163 4.163 3.878 0.285 RESID 45 (E): CA 56.427 56.427 57.086 -0.659 RESID 45 (E): CB 30.177 30.177 28.764 1.413 RESID 45 (E): H 8.289 8.289 8.757 -0.468 RESID 46 (E): N 121.892 121.892 118.269 3.623 RESID 46 (E): HA 4.145 4.145 4.383 -0.238 RESID 46 (E): CA 56.355 56.355 56.411 -0.056 RESID 46 (E): CB 30.442 30.442 30.456 -0.014 RESID 46 (E): H 8.192 8.192 8.213 -0.020 N HA C CA CB H RESID -2 (S): -3.320 0.059 ----- -1.119 0.229 -0.028 RESID -1 (M): 0.453 -0.181 ----- 0.504 -2.591 0.723 RESID 0 (G): -3.546 ----- ----- -0.169 ----- 0.082 RESID 1 (N): -3.173 -0.247 ----- 0.591 -0.979 -0.022 RESID 2 (S): -1.140 -0.201 ----- 0.233 0.548 -0.092 RESID 3 (S): -0.800 0.086 ----- -0.018 0.159 0.678 RESID 4 (K): -1.869 0.028 ----- 0.090 0.275 -0.066 RESID 5 (G): 1.633 ----- ----- 0.241 ----- -0.044 RESID 6 (V): -4.161 -0.186 ----- 1.988 -0.596 -0.168 RESID 7 (Y): 6.947 -1.027 ----- 0.826 -1.115 -0.452 RESID 8 (Y): -3.396 -0.025 ----- -1.571 0.856 -0.701 RESID 9 (R): -1.329 0.317 ----- 0.686 1.146 1.027 RESID 10 (N): 0.485 0.268 ----- -1.447 -2.487 -0.082 RESID 11 (E): -0.719 -0.029 ----- 0.095 0.452 0.238 RESID 12 (E): -2.665 0.017 ----- -0.336 -0.587 -0.983 RESID 13 (G): -0.174 ----- ----- -0.024 ----- 0.043 RESID 14 (Q): 1.972 -0.140 ----- -0.081 -0.686 -0.059 RESID 15 (T): -1.331 0.084 ----- -0.075 2.304 -0.033 RESID 16 (W): -5.168 0.076 ----- 0.571 0.299 0.311 RESID 17 (S): -0.003 -0.315 ----- -1.056 0.619 -0.297 RESID 18 (G): ----- ----- ----- 0.215 ----- ----- RESID 19 (V): -1.797 -0.656 ----- 0.801 -0.422 -0.959 RESID 20 (G): 0.072 ----- ----- -0.400 ----- -0.470 RESID 21 (R): -1.461 -0.339 ----- 0.237 ----- -1.640 RESID 22 (Q): 1.938 -0.780 ----- 0.015 -2.654 -1.829 RESID 23 (P): ----- 0.252 ----- -1.097 0.479 ----- RESID 24 (R): 3.654 -0.443 ----- 0.941 -0.207 0.541 RESID 25 (W): -2.969 -0.526 ----- 2.730 -0.853 0.499 RESID 26 (L): 1.069 -0.645 ----- -1.567 -0.742 -1.420 RESID 27 (K): 2.327 -0.499 ----- 0.319 -0.122 -0.163 RESID 28 (E): -3.849 -0.318 ----- 0.210 0.210 0.624 RESID 29 (A): 1.625 0.048 ----- 0.659 -0.065 -0.526 RESID 30 (L): -1.538 -0.402 ----- -0.333 -2.213 0.484 RESID 31 (L): 5.811 -0.158 ----- 0.370 0.579 -0.542 RESID 32 (N): -0.738 0.068 ----- -0.497 0.756 -0.321 RESID 33 (G): -1.708 ----- ----- 0.582 ----- -0.155 RESID 34 (M): 4.070 -0.445 ----- 0.900 -3.145 0.281 RESID 35 (K): -2.669 0.118 ----- -1.574 1.512 -0.166 RESID 36 (K): 1.560 0.744 ----- 2.707 0.850 0.280 RESID 37 (E): -5.091 -0.109 ----- 0.404 -0.179 0.562 RESID 38 (D): 1.131 -0.324 ----- -0.290 -1.341 0.254 RESID 39 (F): 3.324 -0.180 ----- 2.137 2.659 0.979 RESID 40 (L): -2.009 -0.453 ----- 1.938 0.887 -0.503 RESID 41 (V): 6.043 -0.645 ----- 2.918 -0.954 0.110 RESID 42 (K): 2.330 0.122 ----- 1.725 -0.442 0.092 RESID 43 (D): 4.943 0.318 ----- -1.912 0.306 0.107 RESID 44 (T): 0.081 -0.158 ----- 0.045 -0.640 0.488 RESID 45 (E): 1.235 0.285 ----- -0.659 1.413 -0.468 RESID 46 (E): 3.623 -0.238 ----- -0.056 -0.014 -0.020 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 48 Average Difference: 0.090 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 56 Average Difference: 0.148 +/- 0.466 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: 1.120 ppm Count: 50 Average Difference: -0.216 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 43 Average Difference: 0.181 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 48 Average Difference: 0.076 +/- 0.603 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -3 (H): N 120.845 120.845 126.999 -6.154 RESID -3 (H): HA 4.532 4.532 4.701 -0.169 RESID -3 (H): CA 55.523 55.523 55.467 0.056 RESID -3 (H): CB 29.612 29.612 31.281 -1.669 RESID -3 (H): H 8.599 8.599 8.453 0.146 RESID -2 (S): N 117.754 117.754 119.469 -1.715 RESID -2 (S): HA 4.295 4.295 4.283 0.012 RESID -2 (S): CA 58.301 58.301 60.945 -2.644 RESID -2 (S): CB 63.759 63.759 63.798 -0.039 RESID -2 (S): H 8.407 8.407 8.634 -0.227 RESID -1 (M): N 122.201 122.201 117.262 4.939 RESID -1 (M): HA 4.371 4.371 4.732 -0.361 RESID -1 (M): CA 55.513 55.513 55.171 0.342 RESID -1 (M): CB 32.610 32.610 35.063 -2.453 RESID -1 (M): H 8.467 8.467 7.446 1.021 RESID 0 (G): N 109.518 109.518 109.151 0.367 RESID 0 (G): CA 45.367 45.367 44.594 0.773 RESID 0 (G): H 8.303 8.303 8.431 -0.128 RESID 1 (N): N 118.803 118.803 119.470 -0.667 RESID 1 (N): HA 4.606 4.606 4.837 -0.231 RESID 1 (N): CA 53.256 53.256 52.804 0.452 RESID 1 (N): CB 38.894 38.894 40.062 -1.168 RESID 1 (N): H 8.275 8.275 8.500 -0.225 RESID 2 (S): N 115.840 115.840 118.052 -2.212 RESID 2 (S): HA 4.310 4.310 4.464 -0.154 RESID 2 (S): CA 58.559 58.559 58.574 -0.015 RESID 2 (S): CB 63.659 63.659 63.680 -0.021 RESID 2 (S): H 8.224 8.224 8.573 -0.349 RESID 3 (S): N 117.557 117.557 119.106 -1.549 RESID 3 (S): HA 4.304 4.304 4.242 0.062 RESID 3 (S): CA 58.541 58.541 59.319 -0.778 RESID 3 (S): CB 63.661 63.661 64.094 -0.433 RESID 3 (S): H 8.228 8.228 7.784 0.444 RESID 4 (K): N 122.301 122.301 121.513 0.788 RESID 4 (K): HA 4.181 4.181 4.067 0.114 RESID 4 (K): CA 56.483 56.483 56.800 -0.317 RESID 4 (K): CB 32.782 32.782 32.382 0.400 RESID 4 (K): H 8.192 8.192 8.084 0.108 RESID 5 (G): N 109.122 109.122 106.835 2.287 RESID 5 (G): CA 45.543 45.543 44.820 0.723 RESID 5 (G): H 8.275 8.275 8.231 0.044 RESID 6 (V): N 117.135 117.135 120.646 -3.511 RESID 6 (V): HA 4.415 4.415 4.249 0.166 RESID 6 (V): CA 60.773 60.773 59.340 1.433 RESID 6 (V): CB 33.830 33.830 33.626 0.204 RESID 6 (V): H 7.522 7.522 7.711 -0.189 RESID 7 (Y): N 120.317 120.317 117.265 3.052 RESID 7 (Y): HA 4.381 4.381 5.199 -0.818 RESID 7 (Y): CA 56.492 56.492 56.556 -0.064 RESID 7 (Y): CB 39.131 39.131 41.800 -2.669 RESID 7 (Y): H 7.929 7.929 8.505 -0.576 RESID 8 (Y): N 117.105 117.105 123.422 -6.317 RESID 8 (Y): HA 5.326 5.326 5.253 0.073 RESID 8 (Y): CA 56.891 56.891 58.733 -1.842 RESID 8 (Y): CB 41.298 41.298 39.955 1.343 RESID 8 (Y): H 8.646 8.646 9.645 -0.999 RESID 9 (R): N 122.698 122.698 125.728 -3.030 RESID 9 (R): HA 5.549 5.549 5.348 0.201 RESID 9 (R): CA 54.797 54.797 53.855 0.942 RESID 9 (R): CB 35.578 35.578 34.464 1.114 RESID 9 (R): H 9.373 9.373 8.076 1.297 RESID 10 (N): N 122.244 122.244 121.124 1.120 RESID 10 (N): HA 4.952 4.952 4.607 0.345 RESID 10 (N): CA 49.964 49.964 51.335 -1.371 RESID 10 (N): CB 38.555 38.555 41.057 -2.502 RESID 10 (N): H 7.651 7.651 7.714 -0.063 RESID 11 (E): N 118.795 118.795 120.151 -1.356 RESID 11 (E): HA 3.922 3.922 3.937 -0.015 RESID 11 (E): CA 58.786 58.786 59.070 -0.284 RESID 11 (E): CB 28.995 28.995 28.495 0.500 RESID 11 (E): H 8.889 8.889 8.726 0.163 RESID 12 (E): N 116.576 116.576 118.781 -2.205 RESID 12 (E): HA 4.122 4.122 4.127 -0.005 RESID 12 (E): CA 56.230 56.230 56.334 -0.104 RESID 12 (E): CB 29.389 29.389 29.918 -0.529 RESID 12 (E): H 7.280 7.280 8.407 -1.127 RESID 13 (G): N 106.901 106.901 107.314 -0.413 RESID 13 (G): CA 45.135 45.135 45.154 -0.019 RESID 13 (G): H 7.732 7.732 7.739 -0.007 RESID 14 (Q): N 121.137 121.137 118.222 2.915 RESID 14 (Q): HA 4.126 4.126 4.292 -0.166 RESID 14 (Q): CA 56.109 56.109 54.886 1.223 RESID 14 (Q): CB 28.095 28.095 29.199 -1.104 RESID 14 (Q): H 7.737 7.737 7.752 -0.015 RESID 15 (T): N 109.710 109.710 109.989 -0.279 RESID 15 (T): HA 5.829 5.829 5.860 -0.031 RESID 15 (T): CA 60.280 60.280 59.486 0.794 RESID 15 (T): CB 73.126 73.126 71.562 1.564 RESID 15 (T): H 8.351 8.351 8.329 0.022 RESID 16 (W): N 122.132 122.132 126.072 -3.940 RESID 16 (W): HA 5.275 5.275 5.309 -0.034 RESID 16 (W): CA 56.638 56.638 56.631 0.007 RESID 16 (W): CB 32.266 32.266 32.603 -0.338 RESID 16 (W): H 9.480 9.480 9.106 0.374 RESID 17 (S): N 124.023 124.023 122.264 1.759 RESID 17 (S): HA 4.231 4.231 4.567 -0.336 RESID 17 (S): CA 59.522 59.522 59.965 -0.443 RESID 17 (S): CB 64.161 64.161 63.887 0.274 RESID 17 (S): H 8.802 8.802 8.835 -0.033 RESID 18 (G): CA 44.228 44.228 43.728 0.500 RESID 19 (V): N 117.282 117.282 120.767 -3.485 RESID 19 (V): HA 3.799 3.799 4.294 -0.495 RESID 19 (V): CA 60.724 60.724 61.288 -0.564 RESID 19 (V): CB 34.256 34.256 33.045 1.211 RESID 19 (V): H 6.540 6.540 7.514 -0.974 RESID 20 (G): N 111.415 111.415 113.433 -2.018 RESID 20 (G): CA 44.618 44.618 45.004 -0.386 RESID 20 (G): H 8.348 8.348 8.433 -0.085 RESID 21 (R): N 118.607 118.607 120.153 -1.546 RESID 21 (R): HA 3.598 3.598 3.922 -0.324 RESID 21 (R): CA 57.420 57.420 57.236 0.184 RESID 21 (R): H 6.840 6.840 8.208 -1.368 RESID 22 (Q): N 119.299 119.299 116.774 2.525 RESID 22 (Q): HA 2.702 2.702 3.827 -1.125 RESID 22 (Q): CA 52.780 52.780 52.884 -0.104 RESID 22 (Q): CB 27.170 27.170 29.934 -2.764 RESID 22 (Q): H 6.214 6.214 8.118 -1.905 RESID 23 (P): HA 4.387 4.387 4.299 0.088 RESID 23 (P): CA 60.514 60.514 61.692 -1.178 RESID 23 (P): CB 32.182 32.182 31.896 0.286 RESID 24 (R): N 123.469 123.469 121.153 2.316 RESID 24 (R): HA 3.482 3.482 3.882 -0.400 RESID 24 (R): CA 59.864 59.864 58.934 0.930 RESID 24 (R): CB 29.478 29.478 29.605 -0.127 RESID 24 (R): H 9.154 9.154 8.684 0.470 RESID 25 (W): N 113.687 113.687 117.248 -3.561 RESID 25 (W): HA 4.094 4.094 4.504 -0.410 RESID 25 (W): CA 58.573 58.573 56.254 2.319 RESID 25 (W): CB 27.025 27.025 27.951 -0.926 RESID 25 (W): H 7.813 7.813 7.410 0.403 RESID 26 (L): N 125.176 125.176 122.874 2.302 RESID 26 (L): HA 3.284 3.284 3.914 -0.630 RESID 26 (L): CA 56.386 56.386 57.695 -1.309 RESID 26 (L): CB 40.308 40.308 40.901 -0.593 RESID 26 (L): H 5.622 5.622 7.370 -1.748 RESID 27 (K): N 119.347 119.347 118.155 1.192 RESID 27 (K): HA 3.466 3.466 3.923 -0.457 RESID 27 (K): CA 59.677 59.677 59.287 0.390 RESID 27 (K): CB 31.577 31.577 31.780 -0.203 RESID 27 (K): H 7.264 7.264 7.380 -0.116 RESID 28 (E): N 116.166 116.166 119.824 -3.658 RESID 28 (E): HA 3.738 3.738 4.027 -0.289 RESID 28 (E): CA 59.145 59.145 59.098 0.047 RESID 28 (E): CB 29.180 29.180 28.965 0.215 RESID 28 (E): H 8.355 8.355 7.725 0.630 RESID 29 (A): N 122.540 122.540 121.043 1.497 RESID 29 (A): HA 4.187 4.187 4.171 0.016 RESID 29 (A): CA 55.364 55.364 54.695 0.669 RESID 29 (A): CB 18.505 18.505 18.569 -0.064 RESID 29 (A): H 7.220 7.220 7.500 -0.280 RESID 30 (L): N 119.110 119.110 120.695 -1.585 RESID 30 (L): HA 4.217 4.217 4.538 -0.321 RESID 30 (L): CA 57.252 57.252 57.814 -0.562 RESID 30 (L): CB 40.193 40.193 42.585 -2.392 RESID 30 (L): H 8.143 8.143 7.768 0.375 RESID 31 (L): N 121.655 121.655 115.545 6.110 RESID 31 (L): HA 4.042 4.042 4.202 -0.160 RESID 31 (L): CA 57.247 57.247 56.896 0.351 RESID 31 (L): CB 41.660 41.660 41.160 0.500 RESID 31 (L): H 7.754 7.754 8.352 -0.598 RESID 32 (N): N 116.379 116.379 117.697 -1.318 RESID 32 (N): HA 4.746 4.746 4.645 0.101 RESID 32 (N): CA 53.052 53.052 53.922 -0.870 RESID 32 (N): CB 39.237 39.237 39.179 0.058 RESID 32 (N): H 7.475 7.475 7.882 -0.407 RESID 33 (G): N 106.130 106.130 107.235 -1.105 RESID 33 (G): CA 45.811 45.811 44.961 0.850 RESID 33 (G): H 7.674 7.674 7.835 -0.161 RESID 34 (M): N 118.621 118.621 116.201 2.420 RESID 34 (M): HA 4.527 4.527 4.969 -0.442 RESID 34 (M): CA 55.077 55.077 54.466 0.611 RESID 34 (M): CB 32.646 32.646 35.923 -3.277 RESID 34 (M): H 7.731 7.731 7.357 0.374 RESID 35 (K): N 117.415 117.415 120.009 -2.594 RESID 35 (K): HA 4.673 4.673 4.664 0.009 RESID 35 (K): CA 54.117 54.117 55.508 -1.391 RESID 35 (K): CB 34.837 34.837 33.653 1.184 RESID 35 (K): H 8.594 8.594 8.194 0.400 RESID 36 (K): N 122.938 122.938 120.862 2.076 RESID 36 (K): HA 3.816 3.816 3.277 0.539 RESID 36 (K): CA 61.319 61.319 58.773 2.546 RESID 36 (K): CB 32.233 32.233 31.502 0.731 RESID 36 (K): H 9.050 9.050 8.787 0.263 RESID 37 (E): N 114.163 114.163 119.434 -5.271 RESID 37 (E): HA 4.049 4.049 4.073 -0.024 RESID 37 (E): CA 59.738 59.738 59.453 0.285 RESID 37 (E): CB 28.530 28.530 28.792 -0.262 RESID 37 (E): H 9.129 9.129 8.630 0.499 RESID 38 (D): N 119.868 119.868 119.090 0.778 RESID 38 (D): HA 4.202 4.202 4.306 -0.104 RESID 38 (D): CA 56.900 56.900 57.318 -0.418 RESID 38 (D): CB 40.180 40.180 41.537 -1.357 RESID 38 (D): H 7.829 7.829 7.701 0.128 RESID 39 (F): N 116.115 116.115 112.634 3.481 RESID 39 (F): HA 4.745 4.745 4.906 -0.161 RESID 39 (F): CA 57.464 57.464 55.257 2.207 RESID 39 (F): CB 40.396 40.396 37.904 2.492 RESID 39 (F): H 7.909 7.909 6.925 0.984 RESID 40 (L): N 122.224 122.224 125.371 -3.147 RESID 40 (L): HA 3.896 3.896 4.103 -0.207 RESID 40 (L): CA 56.197 56.197 54.369 1.828 RESID 40 (L): CB 43.590 43.590 41.095 2.495 RESID 40 (L): H 6.974 6.974 7.474 -0.500 RESID 41 (V): N 127.077 127.077 124.114 2.963 RESID 41 (V): HA 3.862 3.862 4.160 -0.298 RESID 41 (V): CA 61.739 61.739 62.382 -0.643 RESID 41 (V): CB 33.333 33.333 33.112 0.221 RESID 41 (V): H 8.648 8.648 8.274 0.374 RESID 42 (K): N 123.896 123.896 120.793 3.103 RESID 42 (K): HA 4.387 4.387 4.646 -0.259 RESID 42 (K): CA 55.341 55.341 54.825 0.516 RESID 42 (K): CB 33.813 33.813 35.227 -1.415 RESID 42 (K): H 8.077 8.077 7.804 0.273 RESID 43 (D): N 122.944 122.944 120.328 2.616 RESID 43 (D): HA 4.534 4.534 4.514 0.020 RESID 43 (D): CA 54.327 54.327 56.793 -2.466 RESID 43 (D): CB 41.138 41.138 41.288 -0.150 RESID 43 (D): H 8.332 8.332 8.404 -0.072 RESID 44 (T): N 113.734 113.734 115.597 -1.863 RESID 44 (T): HA 4.184 4.184 4.453 -0.269 RESID 44 (T): CA 61.564 61.564 62.224 -0.660 RESID 44 (T): CB 69.719 69.719 69.603 0.116 RESID 44 (T): H 7.950 7.950 8.100 -0.150 RESID 45 (E): N 122.650 122.650 124.316 -1.666 RESID 45 (E): HA 4.163 4.163 3.932 0.231 RESID 45 (E): CA 56.427 56.427 56.790 -0.363 RESID 45 (E): CB 30.177 30.177 30.009 0.168 RESID 45 (E): H 8.289 8.289 8.782 -0.493 RESID 46 (E): N 121.892 121.892 121.435 0.457 RESID 46 (E): HA 4.145 4.145 4.513 -0.368 RESID 46 (E): CA 56.355 56.355 55.800 0.555 RESID 46 (E): CB 30.442 30.442 30.635 -0.193 RESID 46 (E): H 8.192 8.192 8.219 -0.027 N HA C CA CB H RESID -2 (S): -1.715 0.012 ----- -2.644 -0.039 -0.227 RESID -1 (M): 4.939 -0.361 ----- 0.342 -2.453 1.021 RESID 0 (G): 0.367 ----- ----- 0.773 ----- -0.128 RESID 1 (N): -0.667 -0.231 ----- 0.452 -1.168 -0.225 RESID 2 (S): -2.212 -0.154 ----- -0.015 -0.021 -0.349 RESID 3 (S): -1.549 0.062 ----- -0.778 -0.433 0.444 RESID 4 (K): 0.788 0.114 ----- -0.317 0.400 0.108 RESID 5 (G): 2.287 ----- ----- 0.723 ----- 0.044 RESID 6 (V): -3.511 0.166 ----- 1.433 0.204 -0.189 RESID 7 (Y): 3.052 -0.818 ----- -0.064 -2.669 -0.576 RESID 8 (Y): -6.317 0.073 ----- -1.842 1.343 -0.999 RESID 9 (R): -3.030 0.201 ----- 0.942 1.114 1.297 RESID 10 (N): 1.120 0.345 ----- -1.371 -2.502 -0.063 RESID 11 (E): -1.356 -0.015 ----- -0.284 0.500 0.163 RESID 12 (E): -2.205 -0.005 ----- -0.104 -0.529 -1.127 RESID 13 (G): -0.413 ----- ----- -0.019 ----- -0.007 RESID 14 (Q): 2.915 -0.166 ----- 1.223 -1.104 -0.015 RESID 15 (T): -0.279 -0.031 ----- 0.794 1.564 0.022 RESID 16 (W): -3.940 -0.034 ----- 0.007 -0.338 0.374 RESID 17 (S): 1.759 -0.336 ----- -0.443 0.274 -0.033 RESID 18 (G): ----- ----- ----- 0.500 ----- ----- RESID 19 (V): -3.485 -0.495 ----- -0.564 1.211 -0.974 RESID 20 (G): -2.018 ----- ----- -0.386 ----- -0.085 RESID 21 (R): -1.546 -0.324 ----- 0.184 ----- -1.368 RESID 22 (Q): 2.525 -1.125 ----- -0.104 -2.764 -1.905 RESID 23 (P): ----- 0.088 ----- -1.178 0.286 ----- RESID 24 (R): 2.316 -0.400 ----- 0.930 -0.127 0.470 RESID 25 (W): -3.561 -0.410 ----- 2.319 -0.926 0.403 RESID 26 (L): 2.302 -0.630 ----- -1.309 -0.593 -1.748 RESID 27 (K): 1.192 -0.457 ----- 0.390 -0.203 -0.116 RESID 28 (E): -3.658 -0.289 ----- 0.047 0.215 0.630 RESID 29 (A): 1.497 0.016 ----- 0.669 -0.064 -0.280 RESID 30 (L): -1.585 -0.321 ----- -0.562 -2.392 0.375 RESID 31 (L): 6.110 -0.160 ----- 0.351 0.500 -0.598 RESID 32 (N): -1.318 0.101 ----- -0.870 0.058 -0.407 RESID 33 (G): -1.105 ----- ----- 0.850 ----- -0.161 RESID 34 (M): 2.420 -0.442 ----- 0.611 -3.277 0.374 RESID 35 (K): -2.594 0.009 ----- -1.391 1.184 0.400 RESID 36 (K): 2.076 0.539 ----- 2.546 0.731 0.263 RESID 37 (E): -5.271 -0.024 ----- 0.285 -0.262 0.499 RESID 38 (D): 0.778 -0.104 ----- -0.418 -1.357 0.128 RESID 39 (F): 3.481 -0.161 ----- 2.207 2.492 0.984 RESID 40 (L): -3.147 -0.207 ----- 1.828 2.495 -0.500 RESID 41 (V): 2.963 -0.298 ----- -0.643 0.221 0.374 RESID 42 (K): 3.103 -0.259 ----- 0.516 -1.415 0.273 RESID 43 (D): 2.616 0.020 ----- -2.466 -0.150 -0.072 RESID 44 (T): -1.863 -0.269 ----- -0.660 0.116 -0.150 RESID 45 (E): -1.666 0.231 ----- -0.363 0.168 -0.493 RESID 46 (E): 0.457 -0.368 ----- 0.555 -0.193 -0.027 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 48 Average Difference: 0.315 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 56 Average Difference: 0.144 +/- 0.452 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: 1.070 ppm Count: 50 Average Difference: -0.055 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 43 Average Difference: 0.269 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 48 Average Difference: 0.084 +/- 0.637 ppm