For BMRB entry 19259: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.085 0.278 RESID 2 (L): C 177.746 177.746 177.108 0.638 RESID 2 (L): CA 55.603 55.603 56.438 -0.835 RESID 2 (L): CB 42.291 42.291 40.471 1.820 RESID 3 (E): N 121.500 121.500 118.821 2.679 RESID 3 (E): HA 4.246 4.246 4.437 -0.191 RESID 3 (E): C 176.318 176.318 175.217 1.101 RESID 3 (E): CA 57.142 57.142 55.405 1.737 RESID 3 (E): CB 29.710 29.710 30.341 -0.631 RESID 3 (E): H 8.898 8.898 8.207 0.691 RESID 4 (H): N 120.262 120.262 117.884 2.378 RESID 4 (H): HA 4.632 4.632 4.892 -0.260 RESID 4 (H): C 175.449 175.449 175.065 0.384 RESID 4 (H): CA 56.614 56.614 55.244 1.370 RESID 4 (H): CB 30.860 30.860 31.612 -0.752 RESID 4 (H): H 8.307 8.307 8.223 0.084 RESID 5 (M): N 122.219 122.219 121.015 1.204 RESID 5 (M): HA 4.473 4.473 4.761 -0.288 RESID 5 (M): C 175.854 175.854 175.721 0.133 RESID 5 (M): CA 55.366 55.366 54.598 0.768 RESID 5 (M): CB 32.921 32.921 32.111 0.810 RESID 5 (M): H 8.241 8.241 8.591 -0.350 RESID 6 (A): N 125.321 125.321 124.906 0.415 RESID 6 (A): HA 4.318 4.318 4.366 -0.048 RESID 6 (A): C 177.612 177.612 178.067 -0.455 RESID 6 (A): CA 52.695 52.695 51.266 1.429 RESID 6 (A): CB 19.305 19.305 20.039 -0.734 RESID 6 (A): H 8.388 8.388 8.226 0.162 RESID 7 (D): N 119.856 119.856 118.478 1.378 RESID 7 (D): HA 4.598 4.598 4.491 0.107 RESID 7 (D): C 176.539 176.539 177.204 -0.665 RESID 7 (D): CA 54.582 54.582 55.729 -1.147 RESID 7 (D): CB 41.228 41.228 40.823 0.405 RESID 7 (D): H 8.389 8.389 8.653 -0.264 RESID 8 (E): N 121.214 121.214 119.681 1.533 RESID 8 (E): HA 4.283 4.283 4.065 0.218 RESID 8 (E): C 176.568 176.568 177.573 -1.005 RESID 8 (E): CA 56.778 56.778 58.459 -1.681 RESID 8 (E): CB 30.375 30.375 29.432 0.943 RESID 8 (E): H 8.418 8.418 8.380 0.038 RESID 9 (E): N 122.013 122.013 118.335 3.678 RESID 9 (E): HA 4.263 4.263 4.314 -0.051 RESID 9 (E): C 176.229 176.229 176.330 -0.101 RESID 9 (E): CA 56.476 56.476 57.609 -1.133 RESID 9 (E): CB 30.398 30.398 30.341 0.057 RESID 9 (E): H 8.432 8.432 7.671 0.761 RESID 10 (K): N 123.906 123.906 120.641 3.265 RESID 10 (K): HA 4.322 4.322 4.437 -0.115 RESID 10 (K): C 176.291 176.291 175.565 0.726 RESID 10 (K): CA 56.395 56.395 54.941 1.454 RESID 10 (K): CB 32.633 32.633 31.814 0.820 RESID 10 (K): H 8.355 8.355 7.355 1.000 RESID 11 (L): N 125.459 125.459 123.900 1.559 RESID 11 (L): HA 4.702 4.702 4.087 0.615 RESID 11 (L): C 174.150 174.150 176.247 -2.097 RESID 11 (L): CA 52.658 52.658 53.442 -0.784 RESID 11 (L): CB 42.450 42.450 40.492 1.958 RESID 11 (L): H 8.640 8.640 8.117 0.523 RESID 12 (P): HA 4.884 4.884 4.652 0.232 RESID 12 (P): CA 61.546 61.546 61.361 0.185 RESID 12 (P): CB 29.864 29.864 30.812 -0.948 RESID 13 (P): HA 4.388 4.388 4.323 0.065 RESID 13 (P): C 177.111 177.111 177.930 -0.819 RESID 13 (P): CA 64.395 64.395 63.994 0.401 RESID 13 (P): CB 32.017 32.017 31.659 0.358 RESID 14 (G): N 111.924 111.924 110.371 1.553 RESID 14 (G): C 172.870 172.870 173.881 -1.011 RESID 14 (G): CA 45.003 45.003 44.806 0.197 RESID 14 (G): H 8.807 8.807 8.779 0.028 RESID 15 (W): N 117.136 117.136 121.046 -3.910 RESID 15 (W): HA 5.326 5.326 5.096 0.230 RESID 15 (W): C 176.588 176.588 176.040 0.548 RESID 15 (W): CA 57.191 57.191 57.275 -0.083 RESID 15 (W): CB 32.599 32.599 30.838 1.761 RESID 15 (W): H 7.409 7.409 7.706 -0.297 RESID 16 (E): N 120.872 120.872 119.626 1.246 RESID 16 (E): HA 4.875 4.875 4.791 0.084 RESID 16 (E): C 174.090 174.090 174.879 -0.789 RESID 16 (E): CA 54.801 54.801 55.243 -0.442 RESID 16 (E): CB 34.718 34.718 34.062 0.656 RESID 16 (E): H 9.858 9.858 8.975 0.883 RESID 17 (K): N 125.521 125.521 127.064 -1.543 RESID 17 (K): HA 4.453 4.453 4.916 -0.463 RESID 17 (K): C 175.474 175.474 175.960 -0.486 RESID 17 (K): CA 56.241 56.241 56.330 -0.089 RESID 17 (K): CB 33.977 33.977 32.665 1.312 RESID 17 (K): H 8.980 8.980 8.763 0.217 RESID 18 (R): N 127.083 127.083 125.127 1.956 RESID 18 (R): HA 4.453 4.453 4.683 -0.230 RESID 18 (R): C 173.135 173.135 173.835 -0.700 RESID 18 (R): CA 54.612 54.612 53.639 0.973 RESID 18 (R): CB 34.628 34.628 33.961 0.667 RESID 18 (R): H 8.829 8.829 8.302 0.527 RESID 19 (M): N 117.317 117.317 119.414 -2.097 RESID 19 (M): HA 5.027 5.027 5.214 -0.187 RESID 19 (M): C 176.132 176.132 174.937 1.195 RESID 19 (M): CA 54.195 54.195 54.257 -0.062 RESID 19 (M): CB 35.215 35.215 36.360 -1.145 RESID 19 (M): H 8.131 8.131 8.425 -0.294 RESID 20 (E): N 129.506 129.506 124.162 5.344 RESID 20 (E): HA 4.589 4.589 4.428 0.161 RESID 20 (E): C 176.857 176.857 177.426 -0.569 RESID 20 (E): CA 56.589 56.589 56.488 0.101 RESID 20 (E): CB 30.159 30.159 30.904 -0.745 RESID 20 (E): H 9.531 9.531 8.866 0.665 RESID 21 (R): N 129.016 129.016 126.528 2.488 RESID 21 (R): HA 3.993 3.993 4.255 -0.262 RESID 21 (R): CA 59.608 59.608 58.169 1.439 RESID 21 (R): CB 30.092 30.092 29.755 0.338 RESID 21 (R): H 8.991 8.991 8.911 0.080 RESID 22 (S): HA 4.244 4.244 4.294 -0.050 RESID 22 (S): CA 61.081 61.081 61.013 0.068 RESID 22 (S): CB 62.480 62.480 63.217 -0.737 RESID 23 (S): N 114.105 114.105 113.936 0.169 RESID 23 (S): HA 4.628 4.628 4.621 0.007 RESID 23 (S): C 176.288 176.288 173.796 2.492 RESID 23 (S): CA 58.442 58.442 58.393 0.049 RESID 23 (S): CB 65.782 65.782 64.502 1.280 RESID 23 (S): H 7.884 7.884 7.874 0.010 RESID 24 (G): N 113.237 113.237 111.459 1.778 RESID 24 (G): C 173.669 173.669 173.252 0.417 RESID 24 (G): CA 46.148 46.148 45.241 0.907 RESID 24 (G): H 8.434 8.434 7.924 0.510 RESID 25 (R): N 120.269 120.269 121.034 -0.765 RESID 25 (R): HA 4.405 4.405 4.795 -0.391 RESID 25 (R): C 175.948 175.948 175.138 0.810 RESID 25 (R): CA 56.885 56.885 54.623 2.263 RESID 25 (R): CB 32.720 32.720 33.438 -0.717 RESID 25 (R): H 8.058 8.058 7.716 0.342 RESID 26 (V): N 124.651 124.651 127.688 -3.037 RESID 26 (V): HA 4.742 4.742 4.843 -0.101 RESID 26 (V): C 175.406 175.406 175.886 -0.480 RESID 26 (V): CA 62.166 62.166 63.246 -1.080 RESID 26 (V): CB 33.116 33.116 32.343 0.773 RESID 26 (V): H 8.508 8.508 8.768 -0.260 RESID 27 (Y): N 121.966 121.966 121.263 0.703 RESID 27 (Y): HA 4.882 4.882 4.398 0.484 RESID 27 (Y): C 170.726 170.726 172.155 -1.429 RESID 27 (Y): CA 55.455 55.455 55.965 -0.510 RESID 27 (Y): CB 39.688 39.688 38.651 1.037 RESID 27 (Y): H 8.664 8.664 8.849 -0.185 RESID 28 (Y): N 116.945 116.945 116.403 0.542 RESID 28 (Y): HA 5.271 5.271 5.215 0.056 RESID 28 (Y): C 174.230 174.230 174.481 -0.251 RESID 28 (Y): CA 57.206 57.206 55.795 1.411 RESID 28 (Y): CB 41.348 41.348 41.260 0.088 RESID 28 (Y): H 9.005 9.005 8.820 0.185 RESID 29 (F): N 124.745 124.745 123.039 1.706 RESID 29 (F): HA 5.609 5.609 5.138 0.471 RESID 29 (F): C 172.658 172.658 173.444 -0.786 RESID 29 (F): CA 56.012 56.012 56.324 -0.312 RESID 29 (F): CB 44.437 44.437 43.380 1.057 RESID 29 (F): H 9.452 9.452 9.539 -0.087 RESID 30 (N): N 128.963 128.963 126.299 2.664 RESID 30 (N): HA 4.446 4.446 4.495 -0.049 RESID 30 (N): C 174.664 174.664 175.991 -1.327 RESID 30 (N): CA 50.619 50.619 50.615 0.004 RESID 30 (N): CB 38.173 38.173 37.590 0.583 RESID 30 (N): H 8.122 8.122 8.044 0.078 RESID 31 (H): N 121.463 121.463 125.698 -4.235 RESID 31 (H): HA 4.118 4.118 4.767 -0.649 RESID 31 (H): C 176.235 176.235 176.256 -0.021 RESID 31 (H): CA 57.859 57.859 57.944 -0.085 RESID 31 (H): CB 30.471 30.471 29.761 0.711 RESID 31 (H): H 8.207 8.207 8.936 -0.729 RESID 32 (I): N 121.544 121.544 120.767 0.777 RESID 32 (I): HA 3.861 3.861 3.817 0.044 RESID 32 (I): C 178.224 178.224 177.556 0.668 RESID 32 (I): CA 63.411 63.411 64.015 -0.604 RESID 32 (I): CB 37.198 37.198 38.148 -0.950 RESID 32 (I): H 8.264 8.264 7.965 0.299 RESID 33 (T): N 107.975 107.975 112.231 -4.256 RESID 33 (T): HA 4.119 4.119 4.239 -0.120 RESID 33 (T): C 176.113 176.113 174.279 1.834 RESID 33 (T): CA 61.307 61.307 61.056 0.251 RESID 33 (T): CB 70.083 70.083 69.237 0.845 RESID 33 (T): H 7.434 7.434 7.361 0.073 RESID 34 (N): N 118.294 118.294 118.236 0.058 RESID 34 (N): HA 4.122 4.122 4.253 -0.131 RESID 34 (N): C 173.358 173.358 173.381 -0.023 RESID 34 (N): CA 55.048 55.048 54.102 0.946 RESID 34 (N): CB 37.600 37.600 37.274 0.326 RESID 34 (N): H 8.094 8.094 7.823 0.271 RESID 35 (A): N 121.778 121.778 122.038 -0.260 RESID 35 (A): HA 4.453 4.453 4.579 -0.126 RESID 35 (A): C 175.421 175.421 174.935 0.486 RESID 35 (A): CA 52.057 52.057 50.832 1.225 RESID 35 (A): CB 20.874 20.874 21.780 -0.906 RESID 35 (A): H 7.132 7.132 7.548 -0.416 RESID 36 (S): N 112.243 112.243 112.374 -0.131 RESID 36 (S): HA 6.027 6.027 5.066 0.961 RESID 36 (S): C 174.068 174.068 173.402 0.666 RESID 36 (S): CA 56.932 56.932 57.726 -0.794 RESID 36 (S): CB 66.691 66.691 65.760 0.931 RESID 36 (S): H 8.293 8.293 8.192 0.101 RESID 37 (Q): N 116.909 116.909 120.201 -3.292 RESID 37 (Q): HA 4.862 4.862 4.634 0.228 RESID 37 (Q): C 174.646 174.646 174.216 0.430 RESID 37 (Q): CA 54.778 54.778 55.670 -0.892 RESID 37 (Q): CB 32.052 32.052 32.824 -0.772 RESID 37 (Q): H 9.371 9.371 9.191 0.180 RESID 38 (W): N 120.433 120.433 118.722 1.711 RESID 38 (W): HA 4.985 4.985 4.615 0.370 RESID 38 (W): C 177.071 177.071 175.925 1.146 RESID 38 (W): CA 58.818 58.818 57.799 1.019 RESID 38 (W): CB 30.624 30.624 30.337 0.287 RESID 38 (W): H 8.547 8.547 8.999 -0.452 RESID 39 (E): N 117.074 117.074 119.642 -2.568 RESID 39 (E): HA 4.451 4.451 4.508 -0.057 RESID 39 (E): C 175.702 175.702 176.348 -0.646 RESID 39 (E): CA 55.792 55.792 55.991 -0.199 RESID 39 (E): CB 30.331 30.331 30.200 0.131 RESID 39 (E): H 8.065 8.065 8.127 -0.062 RESID 40 (R): N 125.177 125.177 123.369 1.808 RESID 40 (R): HA 2.664 2.664 3.877 -1.213 RESID 40 (R): C 174.604 174.604 174.861 -0.257 RESID 40 (R): CA 54.215 54.215 55.307 -1.092 RESID 40 (R): CB 30.063 30.063 29.273 0.790 RESID 40 (R): H 8.549 8.549 8.588 -0.039 RESID 41 (P): HA 3.931 3.931 4.037 -0.106 RESID 41 (P): C 175.431 175.431 175.772 -0.341 RESID 41 (P): CA 61.969 61.969 61.873 0.096 RESID 41 (P): CB 31.362 31.362 31.216 0.146 RESID 42 (S): N 115.527 115.527 114.541 0.986 RESID 42 (S): HA 4.321 4.321 4.461 -0.140 RESID 42 (S): C 173.826 173.826 173.943 -0.117 RESID 42 (S): CA 57.886 57.886 57.744 0.142 RESID 42 (S): CB 64.524 64.524 65.306 -0.782 RESID 42 (S): H 8.201 8.201 7.898 0.303 N HA C CA CB H RESID 3 (E): 2.679 -0.191 1.101 1.737 -0.631 0.691 RESID 4 (H): 2.378 -0.260 0.384 1.370 -0.752 0.084 RESID 5 (M): 1.204 -0.288 0.133 0.768 0.810 -0.350 RESID 6 (A): 0.415 -0.048 -0.455 1.429 -0.734 0.162 RESID 7 (D): 1.378 0.107 -0.665 -1.147 0.405 -0.264 RESID 8 (E): 1.533 0.218 -1.005 -1.681 0.943 0.038 RESID 9 (E): 3.678 -0.051 -0.101 -1.133 0.057 0.761 RESID 10 (K): 3.265 -0.115 0.726 1.454 0.820 1.000 RESID 11 (L): 1.559 0.615 -2.097 -0.784 1.958 0.523 RESID 12 (P): ----- 0.232 ----- 0.185 -0.948 ----- RESID 13 (P): ----- 0.065 -0.819 0.401 0.358 ----- RESID 14 (G): 1.553 ----- -1.011 0.197 ----- 0.028 RESID 15 (W): -3.910 0.230 0.548 -0.083 1.761 -0.297 RESID 16 (E): 1.246 0.084 -0.789 -0.442 0.656 0.883 RESID 17 (K): -1.543 -0.463 -0.486 -0.089 1.312 0.217 RESID 18 (R): 1.956 -0.230 -0.700 0.973 0.667 0.527 RESID 19 (M): -2.097 -0.187 1.195 -0.062 -1.145 -0.294 RESID 20 (E): 5.344 0.161 -0.569 0.101 -0.745 0.665 RESID 21 (R): 2.488 -0.262 ----- 1.439 0.338 0.080 RESID 22 (S): ----- -0.050 ----- 0.068 -0.737 ----- RESID 23 (S): 0.169 0.007 2.492 0.049 1.280 0.010 RESID 24 (G): 1.778 ----- 0.417 0.907 ----- 0.510 RESID 25 (R): -0.765 -0.391 0.810 2.263 -0.717 0.342 RESID 26 (V): -3.037 -0.101 -0.480 -1.080 0.773 -0.260 RESID 27 (Y): 0.703 0.484 -1.429 -0.510 1.037 -0.185 RESID 28 (Y): 0.542 0.056 -0.251 1.411 0.088 0.185 RESID 29 (F): 1.706 0.471 -0.786 -0.312 1.057 -0.087 RESID 30 (N): 2.664 -0.049 -1.327 0.004 0.583 0.078 RESID 31 (H): -4.235 -0.649 -0.021 -0.085 0.711 -0.729 RESID 32 (I): 0.777 0.044 0.668 -0.604 -0.950 0.299 RESID 33 (T): -4.256 -0.120 1.834 0.251 0.845 0.073 RESID 34 (N): 0.058 -0.131 -0.023 0.946 0.326 0.271 RESID 35 (A): -0.260 -0.126 0.486 1.225 -0.906 -0.416 RESID 36 (S): -0.131 0.961 0.666 -0.794 0.931 0.101 RESID 37 (Q): -3.292 0.228 0.430 -0.892 -0.772 0.180 RESID 38 (W): 1.711 0.370 1.146 1.019 0.287 -0.452 RESID 39 (E): -2.568 -0.057 -0.646 -0.199 0.131 -0.062 RESID 40 (R): 1.808 -1.213 -0.257 -1.092 0.790 -0.039 RESID 41 (P): ----- -0.106 -0.341 0.096 0.146 ----- RESID 42 (S): 0.986 -0.140 -0.117 0.142 -0.782 0.303 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 36 Average Difference: -0.486 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 43 Average Difference: -0.023 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 38 Average Difference: 0.018 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 41 Average Difference: -0.161 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 39 Average Difference: -0.284 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 36 Average Difference: -0.127 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.127 0.236 RESID 2 (L): C 177.746 177.746 177.677 0.069 RESID 2 (L): CA 55.603 55.603 54.403 1.200 RESID 2 (L): CB 42.291 42.291 41.744 0.547 RESID 3 (E): N 121.500 121.500 124.620 -3.120 RESID 3 (E): HA 4.246 4.246 4.049 0.197 RESID 3 (E): C 176.318 176.318 176.577 -0.259 RESID 3 (E): CA 57.142 57.142 58.410 -1.268 RESID 3 (E): CB 29.710 29.710 29.756 -0.046 RESID 3 (E): H 8.898 8.898 8.591 0.307 RESID 4 (H): N 120.262 120.262 113.287 6.975 RESID 4 (H): HA 4.632 4.632 4.525 0.107 RESID 4 (H): C 175.449 175.449 175.142 0.307 RESID 4 (H): CA 56.614 56.614 55.096 1.518 RESID 4 (H): CB 30.860 30.860 29.098 1.762 RESID 4 (H): H 8.307 8.307 7.878 0.429 RESID 5 (M): N 122.219 122.219 119.647 2.572 RESID 5 (M): HA 4.473 4.473 4.502 -0.029 RESID 5 (M): C 175.854 175.854 175.336 0.518 RESID 5 (M): CA 55.366 55.366 55.795 -0.429 RESID 5 (M): CB 32.921 32.921 33.275 -0.354 RESID 5 (M): H 8.241 8.241 7.228 1.013 RESID 6 (A): N 125.321 125.321 122.127 3.194 RESID 6 (A): HA 4.318 4.318 4.544 -0.226 RESID 6 (A): C 177.612 177.612 175.846 1.766 RESID 6 (A): CA 52.695 52.695 51.937 0.758 RESID 6 (A): CB 19.305 19.305 20.754 -1.449 RESID 6 (A): H 8.388 8.388 8.032 0.356 RESID 7 (D): N 119.856 119.856 118.367 1.489 RESID 7 (D): HA 4.598 4.598 4.613 -0.015 RESID 7 (D): C 176.539 176.539 177.327 -0.788 RESID 7 (D): CA 54.582 54.582 55.037 -0.455 RESID 7 (D): CB 41.228 41.228 41.297 -0.069 RESID 7 (D): H 8.389 8.389 8.555 -0.166 RESID 8 (E): N 121.214 121.214 119.627 1.587 RESID 8 (E): HA 4.283 4.283 4.036 0.247 RESID 8 (E): C 176.568 176.568 177.354 -0.786 RESID 8 (E): CA 56.778 56.778 58.320 -1.542 RESID 8 (E): CB 30.375 30.375 29.225 1.150 RESID 8 (E): H 8.418 8.418 8.476 -0.058 RESID 9 (E): N 122.013 122.013 117.851 4.162 RESID 9 (E): HA 4.263 4.263 4.237 0.026 RESID 9 (E): C 176.229 176.229 176.428 -0.199 RESID 9 (E): CA 56.476 56.476 56.652 -0.176 RESID 9 (E): CB 30.398 30.398 29.784 0.614 RESID 9 (E): H 8.432 8.432 8.257 0.175 RESID 10 (K): N 123.906 123.906 120.654 3.252 RESID 10 (K): HA 4.322 4.322 4.379 -0.057 RESID 10 (K): C 176.291 176.291 176.167 0.124 RESID 10 (K): CA 56.395 56.395 54.819 1.575 RESID 10 (K): CB 32.633 32.633 32.234 0.399 RESID 10 (K): H 8.355 8.355 7.745 0.610 RESID 11 (L): N 125.459 125.459 126.719 -1.260 RESID 11 (L): HA 4.702 4.702 4.186 0.516 RESID 11 (L): C 174.150 174.150 175.906 -1.756 RESID 11 (L): CA 52.658 52.658 52.861 -0.202 RESID 11 (L): CB 42.450 42.450 40.390 2.060 RESID 11 (L): H 8.640 8.640 8.369 0.271 RESID 12 (P): HA 4.884 4.884 4.676 0.208 RESID 12 (P): CA 61.546 61.546 61.199 0.347 RESID 12 (P): CB 29.864 29.864 30.973 -1.109 RESID 13 (P): HA 4.388 4.388 4.328 0.060 RESID 13 (P): C 177.111 177.111 177.453 -0.342 RESID 13 (P): CA 64.395 64.395 63.961 0.434 RESID 13 (P): CB 32.017 32.017 31.191 0.826 RESID 14 (G): N 111.924 111.924 110.922 1.002 RESID 14 (G): C 172.870 172.870 173.574 -0.704 RESID 14 (G): CA 45.003 45.003 44.525 0.478 RESID 14 (G): H 8.807 8.807 8.396 0.411 RESID 15 (W): N 117.136 117.136 121.506 -4.370 RESID 15 (W): HA 5.326 5.326 5.173 0.153 RESID 15 (W): C 176.588 176.588 176.422 0.166 RESID 15 (W): CA 57.191 57.191 57.062 0.129 RESID 15 (W): CB 32.599 32.599 30.594 2.005 RESID 15 (W): H 7.409 7.409 7.788 -0.379 RESID 16 (E): N 120.872 120.872 121.983 -1.111 RESID 16 (E): HA 4.875 4.875 4.729 0.146 RESID 16 (E): C 174.090 174.090 175.197 -1.107 RESID 16 (E): CA 54.801 54.801 55.348 -0.547 RESID 16 (E): CB 34.718 34.718 33.845 0.873 RESID 16 (E): H 9.858 9.858 9.178 0.680 RESID 17 (K): N 125.521 125.521 127.488 -1.967 RESID 17 (K): HA 4.453 4.453 4.670 -0.217 RESID 17 (K): C 175.474 175.474 176.081 -0.607 RESID 17 (K): CA 56.241 56.241 56.919 -0.678 RESID 17 (K): CB 33.977 33.977 32.686 1.291 RESID 17 (K): H 8.980 8.980 8.755 0.225 RESID 18 (R): N 127.083 127.083 125.379 1.704 RESID 18 (R): HA 4.453 4.453 4.645 -0.192 RESID 18 (R): C 173.135 173.135 173.783 -0.648 RESID 18 (R): CA 54.612 54.612 53.360 1.252 RESID 18 (R): CB 34.628 34.628 33.357 1.271 RESID 18 (R): H 8.829 8.829 8.308 0.521 RESID 19 (M): N 117.317 117.317 119.361 -2.044 RESID 19 (M): HA 5.027 5.027 5.157 -0.130 RESID 19 (M): C 176.132 176.132 175.061 1.071 RESID 19 (M): CA 54.195 54.195 54.490 -0.295 RESID 19 (M): CB 35.215 35.215 36.346 -1.131 RESID 19 (M): H 8.131 8.131 8.429 -0.298 RESID 20 (E): N 129.506 129.506 123.839 5.667 RESID 20 (E): HA 4.589 4.589 4.457 0.132 RESID 20 (E): C 176.857 176.857 177.361 -0.504 RESID 20 (E): CA 56.589 56.589 56.634 -0.045 RESID 20 (E): CB 30.159 30.159 30.933 -0.774 RESID 20 (E): H 9.531 9.531 8.877 0.654 RESID 21 (R): N 129.016 129.016 127.265 1.751 RESID 21 (R): HA 3.993 3.993 4.253 -0.260 RESID 21 (R): CA 59.608 59.608 58.350 1.258 RESID 21 (R): CB 30.092 30.092 30.120 -0.029 RESID 21 (R): H 8.991 8.991 8.843 0.148 RESID 22 (S): HA 4.244 4.244 4.287 -0.043 RESID 22 (S): CA 61.081 61.081 60.520 0.561 RESID 22 (S): CB 62.480 62.480 63.202 -0.722 RESID 23 (S): N 114.105 114.105 113.251 0.854 RESID 23 (S): HA 4.628 4.628 4.591 0.037 RESID 23 (S): C 176.288 176.288 174.033 2.255 RESID 23 (S): CA 58.442 58.442 58.361 0.081 RESID 23 (S): CB 65.782 65.782 65.407 0.375 RESID 23 (S): H 7.884 7.884 7.844 0.040 RESID 24 (G): N 113.237 113.237 112.207 1.030 RESID 24 (G): C 173.669 173.669 173.184 0.485 RESID 24 (G): CA 46.148 46.148 45.264 0.884 RESID 24 (G): H 8.434 8.434 8.224 0.210 RESID 25 (R): N 120.269 120.269 120.811 -0.542 RESID 25 (R): HA 4.405 4.405 4.793 -0.388 RESID 25 (R): C 175.948 175.948 175.679 0.269 RESID 25 (R): CA 56.885 56.885 54.124 2.761 RESID 25 (R): CB 32.720 32.720 32.260 0.460 RESID 25 (R): H 8.058 8.058 7.675 0.383 RESID 26 (V): N 124.651 124.651 127.889 -3.238 RESID 26 (V): HA 4.742 4.742 4.630 0.112 RESID 26 (V): C 175.406 175.406 176.359 -0.953 RESID 26 (V): CA 62.166 62.166 63.304 -1.138 RESID 26 (V): CB 33.116 33.116 31.728 1.388 RESID 26 (V): H 8.508 8.508 8.830 -0.322 RESID 27 (Y): N 121.966 121.966 122.177 -0.211 RESID 27 (Y): HA 4.882 4.882 4.752 0.130 RESID 27 (Y): C 170.726 170.726 173.169 -2.443 RESID 27 (Y): CA 55.455 55.455 55.675 -0.220 RESID 27 (Y): CB 39.688 39.688 39.924 -0.236 RESID 27 (Y): H 8.664 8.664 8.876 -0.212 RESID 28 (Y): N 116.945 116.945 116.592 0.353 RESID 28 (Y): HA 5.271 5.271 5.010 0.261 RESID 28 (Y): C 174.230 174.230 174.466 -0.236 RESID 28 (Y): CA 57.206 57.206 55.934 1.272 RESID 28 (Y): CB 41.348 41.348 41.292 0.056 RESID 28 (Y): H 9.005 9.005 8.887 0.118 RESID 29 (F): N 124.745 124.745 123.433 1.312 RESID 29 (F): HA 5.609 5.609 5.143 0.466 RESID 29 (F): C 172.658 172.658 173.504 -0.846 RESID 29 (F): CA 56.012 56.012 56.512 -0.500 RESID 29 (F): CB 44.437 44.437 43.357 1.080 RESID 29 (F): H 9.452 9.452 9.149 0.303 RESID 30 (N): N 128.963 128.963 126.202 2.761 RESID 30 (N): HA 4.446 4.446 4.581 -0.135 RESID 30 (N): C 174.664 174.664 175.623 -0.959 RESID 30 (N): CA 50.619 50.619 50.623 -0.004 RESID 30 (N): CB 38.173 38.173 37.972 0.201 RESID 30 (N): H 8.122 8.122 7.968 0.154 RESID 31 (H): N 121.463 121.463 125.577 -4.114 RESID 31 (H): HA 4.118 4.118 4.743 -0.625 RESID 31 (H): C 176.235 176.235 176.400 -0.165 RESID 31 (H): CA 57.859 57.859 57.714 0.145 RESID 31 (H): CB 30.471 30.471 29.847 0.624 RESID 31 (H): H 8.207 8.207 8.937 -0.730 RESID 32 (I): N 121.544 121.544 120.323 1.221 RESID 32 (I): HA 3.861 3.861 3.737 0.124 RESID 32 (I): C 178.224 178.224 177.385 0.839 RESID 32 (I): CA 63.411 63.411 63.962 -0.551 RESID 32 (I): CB 37.198 37.198 38.132 -0.934 RESID 32 (I): H 8.264 8.264 8.096 0.168 RESID 33 (T): N 107.975 107.975 111.414 -3.439 RESID 33 (T): HA 4.119 4.119 4.225 -0.106 RESID 33 (T): C 176.113 176.113 174.873 1.240 RESID 33 (T): CA 61.307 61.307 61.069 0.238 RESID 33 (T): CB 70.083 70.083 69.435 0.648 RESID 33 (T): H 7.434 7.434 7.320 0.114 RESID 34 (N): N 118.294 118.294 118.226 0.068 RESID 34 (N): HA 4.122 4.122 4.240 -0.118 RESID 34 (N): C 173.358 173.358 173.563 -0.205 RESID 34 (N): CA 55.048 55.048 54.140 0.908 RESID 34 (N): CB 37.600 37.600 37.345 0.255 RESID 34 (N): H 8.094 8.094 7.894 0.200 RESID 35 (A): N 121.778 121.778 121.812 -0.034 RESID 35 (A): HA 4.453 4.453 4.491 -0.038 RESID 35 (A): C 175.421 175.421 174.797 0.624 RESID 35 (A): CA 52.057 52.057 50.267 1.790 RESID 35 (A): CB 20.874 20.874 22.052 -1.178 RESID 35 (A): H 7.132 7.132 7.619 -0.487 RESID 36 (S): N 112.243 112.243 113.026 -0.783 RESID 36 (S): HA 6.027 6.027 5.152 0.875 RESID 36 (S): C 174.068 174.068 172.893 1.175 RESID 36 (S): CA 56.932 56.932 57.605 -0.673 RESID 36 (S): CB 66.691 66.691 65.954 0.737 RESID 36 (S): H 8.293 8.293 8.253 0.040 RESID 37 (Q): N 116.909 116.909 120.527 -3.618 RESID 37 (Q): HA 4.862 4.862 4.490 0.372 RESID 37 (Q): C 174.646 174.646 174.198 0.448 RESID 37 (Q): CA 54.778 54.778 55.593 -0.815 RESID 37 (Q): CB 32.052 32.052 32.715 -0.663 RESID 37 (Q): H 9.371 9.371 9.173 0.198 RESID 38 (W): N 120.433 120.433 119.184 1.249 RESID 38 (W): HA 4.985 4.985 4.629 0.356 RESID 38 (W): C 177.071 177.071 176.609 0.462 RESID 38 (W): CA 58.818 58.818 57.464 1.354 RESID 38 (W): CB 30.624 30.624 30.300 0.324 RESID 38 (W): H 8.547 8.547 8.747 -0.200 RESID 39 (E): N 117.074 117.074 120.778 -3.704 RESID 39 (E): HA 4.451 4.451 4.471 -0.020 RESID 39 (E): C 175.702 175.702 176.491 -0.789 RESID 39 (E): CA 55.792 55.792 56.427 -0.635 RESID 39 (E): CB 30.331 30.331 30.339 -0.008 RESID 39 (E): H 8.065 8.065 8.143 -0.078 RESID 40 (R): N 125.177 125.177 122.875 2.302 RESID 40 (R): HA 2.664 2.664 3.990 -1.326 RESID 40 (R): C 174.604 174.604 174.628 -0.024 RESID 40 (R): CA 54.215 54.215 55.462 -1.247 RESID 40 (R): CB 30.063 30.063 29.462 0.601 RESID 40 (R): H 8.549 8.549 8.688 -0.139 RESID 41 (P): HA 3.931 3.931 4.132 -0.201 RESID 41 (P): C 175.431 175.431 175.257 0.174 RESID 41 (P): CA 61.969 61.969 61.605 0.364 RESID 41 (P): CB 31.362 31.362 31.251 0.111 RESID 42 (S): N 115.527 115.527 113.475 2.052 RESID 42 (S): HA 4.321 4.321 4.482 -0.161 RESID 42 (S): C 173.826 173.826 175.020 -1.194 RESID 42 (S): CA 57.886 57.886 57.894 -0.008 RESID 42 (S): CB 64.524 64.524 64.398 0.126 RESID 42 (S): H 8.201 8.201 8.020 0.181 N HA C CA CB H RESID 3 (E): -3.120 0.197 -0.259 -1.268 -0.046 0.307 RESID 4 (H): 6.975 0.107 0.307 1.518 1.762 0.429 RESID 5 (M): 2.572 -0.029 0.518 -0.429 -0.354 1.013 RESID 6 (A): 3.194 -0.226 1.766 0.758 -1.449 0.356 RESID 7 (D): 1.489 -0.015 -0.788 -0.455 -0.069 -0.166 RESID 8 (E): 1.587 0.247 -0.786 -1.542 1.150 -0.058 RESID 9 (E): 4.162 0.026 -0.199 -0.176 0.614 0.175 RESID 10 (K): 3.252 -0.057 0.124 1.575 0.399 0.610 RESID 11 (L): -1.260 0.516 -1.756 -0.202 2.060 0.271 RESID 12 (P): ----- 0.208 ----- 0.347 -1.109 ----- RESID 13 (P): ----- 0.060 -0.342 0.434 0.826 ----- RESID 14 (G): 1.002 ----- -0.704 0.478 ----- 0.411 RESID 15 (W): -4.370 0.153 0.166 0.129 2.005 -0.379 RESID 16 (E): -1.111 0.146 -1.107 -0.547 0.873 0.680 RESID 17 (K): -1.967 -0.217 -0.607 -0.678 1.291 0.225 RESID 18 (R): 1.704 -0.192 -0.648 1.252 1.271 0.521 RESID 19 (M): -2.044 -0.130 1.071 -0.295 -1.131 -0.298 RESID 20 (E): 5.667 0.132 -0.504 -0.045 -0.774 0.654 RESID 21 (R): 1.751 -0.260 ----- 1.258 -0.029 0.148 RESID 22 (S): ----- -0.043 ----- 0.561 -0.722 ----- RESID 23 (S): 0.854 0.037 2.255 0.081 0.375 0.040 RESID 24 (G): 1.030 ----- 0.485 0.884 ----- 0.210 RESID 25 (R): -0.542 -0.388 0.269 2.761 0.460 0.383 RESID 26 (V): -3.238 0.112 -0.953 -1.138 1.388 -0.322 RESID 27 (Y): -0.211 0.130 -2.443 -0.220 -0.236 -0.212 RESID 28 (Y): 0.353 0.261 -0.236 1.272 0.056 0.118 RESID 29 (F): 1.312 0.466 -0.846 -0.500 1.080 0.303 RESID 30 (N): 2.761 -0.135 -0.959 -0.004 0.201 0.154 RESID 31 (H): -4.114 -0.625 -0.165 0.145 0.624 -0.730 RESID 32 (I): 1.221 0.124 0.839 -0.551 -0.934 0.168 RESID 33 (T): -3.439 -0.106 1.240 0.238 0.648 0.114 RESID 34 (N): 0.068 -0.118 -0.205 0.908 0.255 0.200 RESID 35 (A): -0.034 -0.038 0.624 1.790 -1.178 -0.487 RESID 36 (S): -0.783 0.875 1.175 -0.673 0.737 0.040 RESID 37 (Q): -3.618 0.372 0.448 -0.815 -0.663 0.198 RESID 38 (W): 1.249 0.356 0.462 1.354 0.324 -0.200 RESID 39 (E): -3.704 -0.020 -0.789 -0.635 -0.008 -0.078 RESID 40 (R): 2.302 -1.326 -0.024 -1.247 0.601 -0.139 RESID 41 (P): ----- -0.201 0.174 0.364 0.111 ----- RESID 42 (S): 2.052 -0.161 -1.194 -0.008 0.126 0.181 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 36 Average Difference: -0.361 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 43 Average Difference: -0.042 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 38 Average Difference: 0.093 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 41 Average Difference: -0.192 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 39 Average Difference: -0.284 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 36 Average Difference: -0.134 +/- 0.354 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 5.386 -1.023 RESID 2 (L): C 177.746 177.746 175.266 2.480 RESID 2 (L): CA 55.603 55.603 53.868 1.735 RESID 2 (L): CB 42.291 42.291 44.590 -2.300 RESID 3 (E): N 121.500 121.500 119.644 1.856 RESID 3 (E): HA 4.246 4.246 4.893 -0.647 RESID 3 (E): C 176.318 176.318 174.503 1.815 RESID 3 (E): CA 57.142 57.142 55.928 1.214 RESID 3 (E): CB 29.710 29.710 32.684 -2.974 RESID 3 (E): H 8.898 8.898 9.177 -0.279 RESID 4 (H): N 120.262 120.262 121.219 -0.957 RESID 4 (H): HA 4.632 4.632 4.904 -0.272 RESID 4 (H): C 175.449 175.449 173.851 1.598 RESID 4 (H): CA 56.614 56.614 55.657 0.956 RESID 4 (H): CB 30.860 30.860 31.381 -0.521 RESID 4 (H): H 8.307 8.307 8.673 -0.366 RESID 5 (M): N 122.219 122.219 121.517 0.702 RESID 5 (M): HA 4.473 4.473 4.360 0.113 RESID 5 (M): C 175.854 175.854 174.870 0.984 RESID 5 (M): CA 55.366 55.366 55.212 0.154 RESID 5 (M): CB 32.921 32.921 32.819 0.102 RESID 5 (M): H 8.241 8.241 7.666 0.575 RESID 6 (A): N 125.321 125.321 123.811 1.510 RESID 6 (A): HA 4.318 4.318 4.605 -0.287 RESID 6 (A): C 177.612 177.612 176.803 0.809 RESID 6 (A): CA 52.695 52.695 51.803 0.892 RESID 6 (A): CB 19.305 19.305 19.700 -0.395 RESID 6 (A): H 8.388 8.388 8.382 0.006 RESID 7 (D): N 119.856 119.856 123.554 -3.698 RESID 7 (D): HA 4.598 4.598 4.455 0.143 RESID 7 (D): C 176.539 176.539 177.234 -0.695 RESID 7 (D): CA 54.582 54.582 56.592 -2.010 RESID 7 (D): CB 41.228 41.228 41.261 -0.033 RESID 7 (D): H 8.389 8.389 8.835 -0.446 RESID 8 (E): N 121.214 121.214 118.944 2.270 RESID 8 (E): HA 4.283 4.283 4.081 0.202 RESID 8 (E): C 176.568 176.568 177.340 -0.772 RESID 8 (E): CA 56.778 56.778 58.516 -1.738 RESID 8 (E): CB 30.375 30.375 28.648 1.727 RESID 8 (E): H 8.418 8.418 8.849 -0.431 RESID 9 (E): N 122.013 122.013 118.979 3.034 RESID 9 (E): HA 4.263 4.263 4.282 -0.019 RESID 9 (E): C 176.229 176.229 176.032 0.197 RESID 9 (E): CA 56.476 56.476 56.284 0.192 RESID 9 (E): CB 30.398 30.398 29.815 0.583 RESID 9 (E): H 8.432 8.432 7.552 0.880 RESID 10 (K): N 123.906 123.906 121.442 2.464 RESID 10 (K): HA 4.322 4.322 4.213 0.109 RESID 10 (K): C 176.291 176.291 176.600 -0.309 RESID 10 (K): CA 56.395 56.395 55.251 1.144 RESID 10 (K): CB 32.633 32.633 31.291 1.342 RESID 10 (K): H 8.355 8.355 7.471 0.884 RESID 11 (L): N 125.459 125.459 127.079 -1.620 RESID 11 (L): HA 4.702 4.702 4.092 0.610 RESID 11 (L): C 174.150 174.150 175.847 -1.697 RESID 11 (L): CA 52.658 52.658 53.323 -0.665 RESID 11 (L): CB 42.450 42.450 40.503 1.947 RESID 11 (L): H 8.640 8.640 8.020 0.620 RESID 12 (P): HA 4.884 4.884 4.658 0.226 RESID 12 (P): CA 61.546 61.546 61.290 0.256 RESID 12 (P): CB 29.864 29.864 31.044 -1.180 RESID 13 (P): HA 4.388 4.388 4.258 0.130 RESID 13 (P): C 177.111 177.111 177.357 -0.246 RESID 13 (P): CA 64.395 64.395 64.221 0.174 RESID 13 (P): CB 32.017 32.017 30.790 1.227 RESID 14 (G): N 111.924 111.924 110.774 1.150 RESID 14 (G): C 172.870 172.870 173.362 -0.492 RESID 14 (G): CA 45.003 45.003 44.494 0.509 RESID 14 (G): H 8.807 8.807 8.256 0.551 RESID 15 (W): N 117.136 117.136 120.975 -3.839 RESID 15 (W): HA 5.326 5.326 5.177 0.149 RESID 15 (W): C 176.588 176.588 176.503 0.085 RESID 15 (W): CA 57.191 57.191 57.154 0.037 RESID 15 (W): CB 32.599 32.599 30.592 2.007 RESID 15 (W): H 7.409 7.409 7.991 -0.582 RESID 16 (E): N 120.872 120.872 122.032 -1.160 RESID 16 (E): HA 4.875 4.875 4.813 0.062 RESID 16 (E): C 174.090 174.090 175.110 -1.020 RESID 16 (E): CA 54.801 54.801 55.083 -0.282 RESID 16 (E): CB 34.718 34.718 34.075 0.643 RESID 16 (E): H 9.858 9.858 9.221 0.637 RESID 17 (K): N 125.521 125.521 127.011 -1.490 RESID 17 (K): HA 4.453 4.453 4.712 -0.259 RESID 17 (K): C 175.474 175.474 176.125 -0.651 RESID 17 (K): CA 56.241 56.241 56.790 -0.549 RESID 17 (K): CB 33.977 33.977 33.131 0.846 RESID 17 (K): H 8.980 8.980 8.802 0.178 RESID 18 (R): N 127.083 127.083 125.291 1.792 RESID 18 (R): HA 4.453 4.453 4.642 -0.189 RESID 18 (R): C 173.135 173.135 173.666 -0.531 RESID 18 (R): CA 54.612 54.612 53.611 1.002 RESID 18 (R): CB 34.628 34.628 34.043 0.585 RESID 18 (R): H 8.829 8.829 8.671 0.158 RESID 19 (M): N 117.317 117.317 119.499 -2.182 RESID 19 (M): HA 5.027 5.027 5.164 -0.137 RESID 19 (M): C 176.132 176.132 174.797 1.335 RESID 19 (M): CA 54.195 54.195 54.582 -0.387 RESID 19 (M): CB 35.215 35.215 36.705 -1.490 RESID 19 (M): H 8.131 8.131 8.370 -0.239 RESID 20 (E): N 129.506 129.506 125.077 4.429 RESID 20 (E): HA 4.589 4.589 4.396 0.193 RESID 20 (E): C 176.857 176.857 177.090 -0.233 RESID 20 (E): CA 56.589 56.589 56.796 -0.207 RESID 20 (E): CB 30.159 30.159 30.400 -0.241 RESID 20 (E): H 9.531 9.531 9.019 0.512 RESID 21 (R): N 129.016 129.016 127.319 1.697 RESID 21 (R): HA 3.993 3.993 4.162 -0.169 RESID 21 (R): CA 59.608 59.608 58.236 1.372 RESID 21 (R): CB 30.092 30.092 30.086 0.006 RESID 21 (R): H 8.991 8.991 8.964 0.027 RESID 22 (S): HA 4.244 4.244 4.301 -0.057 RESID 22 (S): CA 61.081 61.081 60.422 0.659 RESID 22 (S): CB 62.480 62.480 63.322 -0.841 RESID 23 (S): N 114.105 114.105 113.617 0.488 RESID 23 (S): HA 4.628 4.628 4.630 -0.002 RESID 23 (S): C 176.288 176.288 174.354 1.934 RESID 23 (S): CA 58.442 58.442 58.597 -0.155 RESID 23 (S): CB 65.782 65.782 65.624 0.158 RESID 23 (S): H 7.884 7.884 8.076 -0.192 RESID 24 (G): N 113.237 113.237 112.036 1.201 RESID 24 (G): C 173.669 173.669 173.096 0.573 RESID 24 (G): CA 46.148 46.148 45.294 0.854 RESID 24 (G): H 8.434 8.434 8.247 0.187 RESID 25 (R): N 120.269 120.269 120.526 -0.257 RESID 25 (R): HA 4.405 4.405 4.820 -0.415 RESID 25 (R): C 175.948 175.948 175.076 0.872 RESID 25 (R): CA 56.885 56.885 54.616 2.269 RESID 25 (R): CB 32.720 32.720 33.643 -0.923 RESID 25 (R): H 8.058 8.058 7.643 0.415 RESID 26 (V): N 124.651 124.651 126.821 -2.170 RESID 26 (V): HA 4.742 4.742 4.750 -0.008 RESID 26 (V): C 175.406 175.406 176.126 -0.720 RESID 26 (V): CA 62.166 62.166 63.159 -0.993 RESID 26 (V): CB 33.116 33.116 32.157 0.959 RESID 26 (V): H 8.508 8.508 8.715 -0.207 RESID 27 (Y): N 121.966 121.966 121.724 0.242 RESID 27 (Y): HA 4.882 4.882 4.505 0.377 RESID 27 (Y): C 170.726 170.726 172.829 -2.103 RESID 27 (Y): CA 55.455 55.455 56.083 -0.628 RESID 27 (Y): CB 39.688 39.688 39.165 0.523 RESID 27 (Y): H 8.664 8.664 8.676 -0.012 RESID 28 (Y): N 116.945 116.945 116.692 0.253 RESID 28 (Y): HA 5.271 5.271 5.263 0.008 RESID 28 (Y): C 174.230 174.230 174.693 -0.463 RESID 28 (Y): CA 57.206 57.206 56.071 1.135 RESID 28 (Y): CB 41.348 41.348 41.394 -0.046 RESID 28 (Y): H 9.005 9.005 8.949 0.056 RESID 29 (F): N 124.745 124.745 122.862 1.883 RESID 29 (F): HA 5.609 5.609 5.147 0.462 RESID 29 (F): C 172.658 172.658 173.546 -0.888 RESID 29 (F): CA 56.012 56.012 56.577 -0.565 RESID 29 (F): CB 44.437 44.437 43.515 0.922 RESID 29 (F): H 9.452 9.452 9.568 -0.116 RESID 30 (N): N 128.963 128.963 126.406 2.557 RESID 30 (N): HA 4.446 4.446 4.538 -0.092 RESID 30 (N): C 174.664 174.664 175.653 -0.989 RESID 30 (N): CA 50.619 50.619 50.698 -0.079 RESID 30 (N): CB 38.173 38.173 37.425 0.748 RESID 30 (N): H 8.122 8.122 8.177 -0.055 RESID 31 (H): N 121.463 121.463 123.957 -2.494 RESID 31 (H): HA 4.118 4.118 4.684 -0.566 RESID 31 (H): C 176.235 176.235 176.295 -0.060 RESID 31 (H): CA 57.859 57.859 57.917 -0.058 RESID 31 (H): CB 30.471 30.471 29.766 0.705 RESID 31 (H): H 8.207 8.207 8.900 -0.693 RESID 32 (I): N 121.544 121.544 119.694 1.850 RESID 32 (I): HA 3.861 3.861 3.808 0.053 RESID 32 (I): C 178.224 178.224 177.148 1.076 RESID 32 (I): CA 63.411 63.411 63.755 -0.344 RESID 32 (I): CB 37.198 37.198 38.386 -1.188 RESID 32 (I): H 8.264 8.264 7.990 0.274 RESID 33 (T): N 107.975 107.975 112.158 -4.183 RESID 33 (T): HA 4.119 4.119 4.296 -0.177 RESID 33 (T): C 176.113 176.113 174.526 1.587 RESID 33 (T): CA 61.307 61.307 61.231 0.076 RESID 33 (T): CB 70.083 70.083 69.651 0.432 RESID 33 (T): H 7.434 7.434 7.536 -0.102 RESID 34 (N): N 118.294 118.294 116.311 1.983 RESID 34 (N): HA 4.122 4.122 4.176 -0.054 RESID 34 (N): C 173.358 173.358 173.827 -0.469 RESID 34 (N): CA 55.048 55.048 54.043 1.005 RESID 34 (N): CB 37.600 37.600 37.342 0.258 RESID 34 (N): H 8.094 8.094 8.075 0.019 RESID 35 (A): N 121.778 121.778 121.440 0.338 RESID 35 (A): HA 4.453 4.453 4.414 0.039 RESID 35 (A): C 175.421 175.421 175.430 -0.009 RESID 35 (A): CA 52.057 52.057 51.539 0.518 RESID 35 (A): CB 20.874 20.874 20.478 0.396 RESID 35 (A): H 7.132 7.132 7.198 -0.066 RESID 36 (S): N 112.243 112.243 111.679 0.564 RESID 36 (S): HA 6.027 6.027 5.107 0.920 RESID 36 (S): C 174.068 174.068 173.557 0.511 RESID 36 (S): CA 56.932 56.932 57.725 -0.793 RESID 36 (S): CB 66.691 66.691 65.728 0.963 RESID 36 (S): H 8.293 8.293 8.178 0.116 RESID 37 (Q): N 116.909 116.909 119.923 -3.014 RESID 37 (Q): HA 4.862 4.862 4.681 0.181 RESID 37 (Q): C 174.646 174.646 174.247 0.399 RESID 37 (Q): CA 54.778 54.778 55.867 -1.089 RESID 37 (Q): CB 32.052 32.052 32.439 -0.387 RESID 37 (Q): H 9.371 9.371 9.261 0.110 RESID 38 (W): N 120.433 120.433 120.198 0.235 RESID 38 (W): HA 4.985 4.985 4.853 0.132 RESID 38 (W): C 177.071 177.071 176.435 0.636 RESID 38 (W): CA 58.818 58.818 57.848 0.970 RESID 38 (W): CB 30.624 30.624 30.320 0.304 RESID 38 (W): H 8.547 8.547 8.960 -0.413 RESID 39 (E): N 117.074 117.074 120.143 -3.069 RESID 39 (E): HA 4.451 4.451 4.528 -0.077 RESID 39 (E): C 175.702 175.702 176.449 -0.747 RESID 39 (E): CA 55.792 55.792 56.168 -0.376 RESID 39 (E): CB 30.331 30.331 30.144 0.187 RESID 39 (E): H 8.065 8.065 8.119 -0.054 RESID 40 (R): N 125.177 125.177 123.027 2.150 RESID 40 (R): HA 2.664 2.664 3.904 -1.240 RESID 40 (R): C 174.604 174.604 174.786 -0.182 RESID 40 (R): CA 54.215 54.215 55.295 -1.080 RESID 40 (R): CB 30.063 30.063 29.594 0.469 RESID 40 (R): H 8.549 8.549 8.523 0.026 RESID 41 (P): HA 3.931 3.931 4.105 -0.174 RESID 41 (P): C 175.431 175.431 175.575 -0.144 RESID 41 (P): CA 61.969 61.969 62.026 -0.056 RESID 41 (P): CB 31.362 31.362 31.523 -0.161 RESID 42 (S): N 115.527 115.527 113.615 1.912 RESID 42 (S): HA 4.321 4.321 4.464 -0.143 RESID 42 (S): C 173.826 173.826 174.650 -0.824 RESID 42 (S): CA 57.886 57.886 57.653 0.233 RESID 42 (S): CB 64.524 64.524 64.047 0.477 RESID 42 (S): H 8.201 8.201 8.229 -0.028 N HA C CA CB H RESID 3 (E): 1.856 -0.647 1.815 1.214 -2.974 -0.279 RESID 4 (H): -0.957 -0.272 1.598 0.956 -0.521 -0.366 RESID 5 (M): 0.702 0.113 0.984 0.154 0.102 0.575 RESID 6 (A): 1.510 -0.287 0.809 0.892 -0.395 0.006 RESID 7 (D): -3.698 0.143 -0.695 -2.010 -0.033 -0.446 RESID 8 (E): 2.270 0.202 -0.772 -1.738 1.727 -0.431 RESID 9 (E): 3.034 -0.019 0.197 0.192 0.583 0.880 RESID 10 (K): 2.464 0.109 -0.309 1.144 1.342 0.884 RESID 11 (L): -1.620 0.610 -1.697 -0.665 1.947 0.620 RESID 12 (P): ----- 0.226 ----- 0.256 -1.180 ----- RESID 13 (P): ----- 0.130 -0.246 0.174 1.227 ----- RESID 14 (G): 1.150 ----- -0.492 0.509 ----- 0.551 RESID 15 (W): -3.839 0.149 0.085 0.037 2.007 -0.582 RESID 16 (E): -1.160 0.062 -1.020 -0.282 0.643 0.637 RESID 17 (K): -1.490 -0.259 -0.651 -0.549 0.846 0.178 RESID 18 (R): 1.792 -0.189 -0.531 1.002 0.585 0.158 RESID 19 (M): -2.182 -0.137 1.335 -0.387 -1.490 -0.239 RESID 20 (E): 4.429 0.193 -0.233 -0.207 -0.241 0.512 RESID 21 (R): 1.697 -0.169 ----- 1.372 0.006 0.027 RESID 22 (S): ----- -0.057 ----- 0.659 -0.841 ----- RESID 23 (S): 0.488 -0.002 1.934 -0.155 0.158 -0.192 RESID 24 (G): 1.201 ----- 0.573 0.854 ----- 0.187 RESID 25 (R): -0.257 -0.415 0.872 2.269 -0.923 0.415 RESID 26 (V): -2.170 -0.008 -0.720 -0.993 0.959 -0.207 RESID 27 (Y): 0.242 0.377 -2.103 -0.628 0.523 -0.012 RESID 28 (Y): 0.253 0.008 -0.463 1.135 -0.046 0.056 RESID 29 (F): 1.883 0.462 -0.888 -0.565 0.922 -0.116 RESID 30 (N): 2.557 -0.092 -0.989 -0.079 0.748 -0.055 RESID 31 (H): -2.494 -0.566 -0.060 -0.058 0.705 -0.693 RESID 32 (I): 1.850 0.053 1.076 -0.344 -1.188 0.274 RESID 33 (T): -4.183 -0.177 1.587 0.076 0.432 -0.102 RESID 34 (N): 1.983 -0.054 -0.469 1.005 0.258 0.019 RESID 35 (A): 0.338 0.039 -0.009 0.518 0.396 -0.066 RESID 36 (S): 0.564 0.920 0.511 -0.793 0.963 0.116 RESID 37 (Q): -3.014 0.181 0.399 -1.089 -0.387 0.110 RESID 38 (W): 0.235 0.132 0.636 0.970 0.304 -0.413 RESID 39 (E): -3.069 -0.077 -0.747 -0.376 0.187 -0.054 RESID 40 (R): 2.150 -1.240 -0.182 -1.080 0.469 0.026 RESID 41 (P): ----- -0.174 -0.144 -0.056 -0.161 ----- RESID 42 (S): 1.912 -0.143 -0.824 0.233 0.477 -0.028 DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 36 Average Difference: -0.179 +/- 2.190 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 43 Average Difference: 0.009 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 38 Average Difference: -0.070 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 41 Average Difference: -0.129 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 39 Average Difference: -0.150 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 36 Average Difference: -0.054 +/- 0.388 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.131 0.232 RESID 2 (L): C 177.746 177.746 176.897 0.849 RESID 2 (L): CA 55.603 55.603 56.534 -0.931 RESID 2 (L): CB 42.291 42.291 42.358 -0.067 RESID 3 (E): N 121.500 121.500 117.732 3.768 RESID 3 (E): HA 4.246 4.246 4.264 -0.018 RESID 3 (E): C 176.318 176.318 175.186 1.132 RESID 3 (E): CA 57.142 57.142 55.567 1.575 RESID 3 (E): CB 29.710 29.710 28.965 0.745 RESID 3 (E): H 8.898 8.898 8.049 0.849 RESID 4 (H): N 120.262 120.262 115.315 4.947 RESID 4 (H): HA 4.632 4.632 4.199 0.433 RESID 4 (H): C 175.449 175.449 174.479 0.970 RESID 4 (H): CA 56.614 56.614 57.517 -0.903 RESID 4 (H): CB 30.860 30.860 28.059 2.801 RESID 4 (H): H 8.307 8.307 8.346 -0.039 RESID 5 (M): N 122.219 122.219 118.926 3.293 RESID 5 (M): HA 4.473 4.473 4.378 0.095 RESID 5 (M): C 175.854 175.854 175.675 0.179 RESID 5 (M): CA 55.366 55.366 55.812 -0.446 RESID 5 (M): CB 32.921 32.921 32.568 0.353 RESID 5 (M): H 8.241 8.241 7.745 0.496 RESID 6 (A): N 125.321 125.321 128.896 -3.575 RESID 6 (A): HA 4.318 4.318 4.515 -0.197 RESID 6 (A): C 177.612 177.612 177.508 0.104 RESID 6 (A): CA 52.695 52.695 51.236 1.459 RESID 6 (A): CB 19.305 19.305 19.343 -0.038 RESID 6 (A): H 8.388 8.388 8.233 0.155 RESID 7 (D): N 119.856 119.856 125.323 -5.467 RESID 7 (D): HA 4.598 4.598 4.378 0.220 RESID 7 (D): C 176.539 176.539 177.263 -0.724 RESID 7 (D): CA 54.582 54.582 56.650 -2.068 RESID 7 (D): CB 41.228 41.228 41.233 -0.005 RESID 7 (D): H 8.389 8.389 8.956 -0.567 RESID 8 (E): N 121.214 121.214 119.620 1.594 RESID 8 (E): HA 4.283 4.283 4.038 0.245 RESID 8 (E): C 176.568 176.568 177.600 -1.032 RESID 8 (E): CA 56.778 56.778 58.584 -1.806 RESID 8 (E): CB 30.375 30.375 29.416 0.959 RESID 8 (E): H 8.418 8.418 8.752 -0.334 RESID 9 (E): N 122.013 122.013 116.312 5.701 RESID 9 (E): HA 4.263 4.263 4.214 0.049 RESID 9 (E): C 176.229 176.229 176.382 -0.153 RESID 9 (E): CA 56.476 56.476 57.291 -0.815 RESID 9 (E): CB 30.398 30.398 30.103 0.295 RESID 9 (E): H 8.432 8.432 7.536 0.896 RESID 10 (K): N 123.906 123.906 120.875 3.031 RESID 10 (K): HA 4.322 4.322 4.281 0.041 RESID 10 (K): C 176.291 176.291 176.428 -0.137 RESID 10 (K): CA 56.395 56.395 54.938 1.457 RESID 10 (K): CB 32.633 32.633 31.794 0.839 RESID 10 (K): H 8.355 8.355 7.737 0.618 RESID 11 (L): N 125.459 125.459 126.952 -1.493 RESID 11 (L): HA 4.702 4.702 4.108 0.594 RESID 11 (L): C 174.150 174.150 176.009 -1.859 RESID 11 (L): CA 52.658 52.658 53.434 -0.776 RESID 11 (L): CB 42.450 42.450 40.390 2.060 RESID 11 (L): H 8.640 8.640 8.264 0.376 RESID 12 (P): HA 4.884 4.884 4.658 0.226 RESID 12 (P): CA 61.546 61.546 61.340 0.206 RESID 12 (P): CB 29.864 29.864 30.904 -1.040 RESID 13 (P): HA 4.388 4.388 4.296 0.092 RESID 13 (P): C 177.111 177.111 177.367 -0.256 RESID 13 (P): CA 64.395 64.395 64.120 0.275 RESID 13 (P): CB 32.017 32.017 30.998 1.019 RESID 14 (G): N 111.924 111.924 111.149 0.775 RESID 14 (G): C 172.870 172.870 173.502 -0.632 RESID 14 (G): CA 45.003 45.003 44.573 0.430 RESID 14 (G): H 8.807 8.807 8.320 0.487 RESID 15 (W): N 117.136 117.136 121.083 -3.947 RESID 15 (W): HA 5.326 5.326 5.203 0.123 RESID 15 (W): C 176.588 176.588 176.475 0.113 RESID 15 (W): CA 57.191 57.191 57.180 0.011 RESID 15 (W): CB 32.599 32.599 30.563 2.036 RESID 15 (W): H 7.409 7.409 7.776 -0.367 RESID 16 (E): N 120.872 120.872 121.873 -1.001 RESID 16 (E): HA 4.875 4.875 4.791 0.084 RESID 16 (E): C 174.090 174.090 175.098 -1.008 RESID 16 (E): CA 54.801 54.801 54.983 -0.182 RESID 16 (E): CB 34.718 34.718 34.151 0.567 RESID 16 (E): H 9.858 9.858 9.232 0.626 RESID 17 (K): N 125.521 125.521 126.762 -1.241 RESID 17 (K): HA 4.453 4.453 4.712 -0.259 RESID 17 (K): C 175.474 175.474 176.139 -0.665 RESID 17 (K): CA 56.241 56.241 56.795 -0.554 RESID 17 (K): CB 33.977 33.977 33.117 0.860 RESID 17 (K): H 8.980 8.980 8.771 0.209 RESID 18 (R): N 127.083 127.083 125.266 1.817 RESID 18 (R): HA 4.453 4.453 4.656 -0.203 RESID 18 (R): C 173.135 173.135 173.782 -0.647 RESID 18 (R): CA 54.612 54.612 53.506 1.106 RESID 18 (R): CB 34.628 34.628 33.915 0.713 RESID 18 (R): H 8.829 8.829 8.686 0.143 RESID 19 (M): N 117.317 117.317 120.023 -2.706 RESID 19 (M): HA 5.027 5.027 5.293 -0.266 RESID 19 (M): C 176.132 176.132 175.062 1.070 RESID 19 (M): CA 54.195 54.195 54.486 -0.291 RESID 19 (M): CB 35.215 35.215 36.528 -1.313 RESID 19 (M): H 8.131 8.131 8.478 -0.347 RESID 20 (E): N 129.506 129.506 125.555 3.951 RESID 20 (E): HA 4.589 4.589 4.354 0.235 RESID 20 (E): C 176.857 176.857 176.578 0.279 RESID 20 (E): CA 56.589 56.589 56.639 -0.050 RESID 20 (E): CB 30.159 30.159 30.233 -0.074 RESID 20 (E): H 9.531 9.531 9.146 0.385 RESID 21 (R): N 129.016 129.016 127.244 1.772 RESID 21 (R): HA 3.993 3.993 4.136 -0.143 RESID 21 (R): CA 59.608 59.608 58.661 0.947 RESID 21 (R): CB 30.092 30.092 30.075 0.017 RESID 21 (R): H 8.991 8.991 8.755 0.236 RESID 22 (S): HA 4.244 4.244 4.307 -0.063 RESID 22 (S): CA 61.081 61.081 60.448 0.633 RESID 22 (S): CB 62.480 62.480 63.407 -0.928 RESID 23 (S): N 114.105 114.105 112.997 1.108 RESID 23 (S): HA 4.628 4.628 4.595 0.033 RESID 23 (S): C 176.288 176.288 173.526 2.762 RESID 23 (S): CA 58.442 58.442 58.416 0.026 RESID 23 (S): CB 65.782 65.782 65.673 0.109 RESID 23 (S): H 7.884 7.884 7.646 0.238 RESID 24 (G): N 113.237 113.237 111.291 1.946 RESID 24 (G): C 173.669 173.669 172.883 0.786 RESID 24 (G): CA 46.148 46.148 45.137 1.011 RESID 24 (G): H 8.434 8.434 8.190 0.244 RESID 25 (R): N 120.269 120.269 121.498 -1.229 RESID 25 (R): HA 4.405 4.405 4.764 -0.359 RESID 25 (R): C 175.948 175.948 175.035 0.913 RESID 25 (R): CA 56.885 56.885 54.063 2.821 RESID 25 (R): CB 32.720 32.720 33.175 -0.455 RESID 25 (R): H 8.058 8.058 7.888 0.170 RESID 26 (V): N 124.651 124.651 125.493 -0.842 RESID 26 (V): HA 4.742 4.742 4.903 -0.161 RESID 26 (V): C 175.406 175.406 175.860 -0.454 RESID 26 (V): CA 62.166 62.166 62.014 0.152 RESID 26 (V): CB 33.116 33.116 32.110 1.006 RESID 26 (V): H 8.508 8.508 8.549 -0.041 RESID 27 (Y): N 121.966 121.966 121.129 0.837 RESID 27 (Y): HA 4.882 4.882 4.404 0.478 RESID 27 (Y): C 170.726 170.726 172.058 -1.332 RESID 27 (Y): CA 55.455 55.455 55.731 -0.276 RESID 27 (Y): CB 39.688 39.688 38.598 1.090 RESID 27 (Y): H 8.664 8.664 8.788 -0.124 RESID 28 (Y): N 116.945 116.945 116.546 0.399 RESID 28 (Y): HA 5.271 5.271 5.178 0.093 RESID 28 (Y): C 174.230 174.230 174.523 -0.293 RESID 28 (Y): CA 57.206 57.206 55.907 1.299 RESID 28 (Y): CB 41.348 41.348 41.368 -0.020 RESID 28 (Y): H 9.005 9.005 8.879 0.126 RESID 29 (F): N 124.745 124.745 122.653 2.092 RESID 29 (F): HA 5.609 5.609 5.191 0.418 RESID 29 (F): C 172.658 172.658 173.427 -0.769 RESID 29 (F): CA 56.012 56.012 56.336 -0.324 RESID 29 (F): CB 44.437 44.437 43.462 0.975 RESID 29 (F): H 9.452 9.452 9.476 -0.024 RESID 30 (N): N 128.963 128.963 126.189 2.774 RESID 30 (N): HA 4.446 4.446 4.625 -0.179 RESID 30 (N): C 174.664 174.664 175.666 -1.002 RESID 30 (N): CA 50.619 50.619 50.739 -0.120 RESID 30 (N): CB 38.173 38.173 38.007 0.166 RESID 30 (N): H 8.122 8.122 7.954 0.168 RESID 31 (H): N 121.463 121.463 124.648 -3.185 RESID 31 (H): HA 4.118 4.118 4.711 -0.593 RESID 31 (H): C 176.235 176.235 176.347 -0.112 RESID 31 (H): CA 57.859 57.859 57.847 0.012 RESID 31 (H): CB 30.471 30.471 29.763 0.708 RESID 31 (H): H 8.207 8.207 8.916 -0.709 RESID 32 (I): N 121.544 121.544 119.892 1.652 RESID 32 (I): HA 3.861 3.861 3.796 0.065 RESID 32 (I): C 178.224 178.224 177.203 1.021 RESID 32 (I): CA 63.411 63.411 63.829 -0.418 RESID 32 (I): CB 37.198 37.198 38.322 -1.124 RESID 32 (I): H 8.264 8.264 8.305 -0.041 RESID 33 (T): N 107.975 107.975 111.064 -3.089 RESID 33 (T): HA 4.119 4.119 4.339 -0.220 RESID 33 (T): C 176.113 176.113 173.849 2.264 RESID 33 (T): CA 61.307 61.307 60.937 0.370 RESID 33 (T): CB 70.083 70.083 69.609 0.474 RESID 33 (T): H 7.434 7.434 7.415 0.019 RESID 34 (N): N 118.294 118.294 117.814 0.480 RESID 34 (N): HA 4.122 4.122 4.018 0.104 RESID 34 (N): C 173.358 173.358 174.287 -0.929 RESID 34 (N): CA 55.048 55.048 53.887 1.161 RESID 34 (N): CB 37.600 37.600 37.817 -0.217 RESID 34 (N): H 8.094 8.094 7.945 0.149 RESID 35 (A): N 121.778 121.778 120.546 1.232 RESID 35 (A): HA 4.453 4.453 4.141 0.312 RESID 35 (A): C 175.421 175.421 175.755 -0.334 RESID 35 (A): CA 52.057 52.057 51.710 0.347 RESID 35 (A): CB 20.874 20.874 20.498 0.376 RESID 35 (A): H 7.132 7.132 7.248 -0.116 RESID 36 (S): N 112.243 112.243 113.608 -1.365 RESID 36 (S): HA 6.027 6.027 5.155 0.872 RESID 36 (S): C 174.068 174.068 173.587 0.481 RESID 36 (S): CA 56.932 56.932 58.061 -1.129 RESID 36 (S): CB 66.691 66.691 64.832 1.859 RESID 36 (S): H 8.293 8.293 8.275 0.018 RESID 37 (Q): N 116.909 116.909 123.334 -6.425 RESID 37 (Q): HA 4.862 4.862 4.664 0.198 RESID 37 (Q): C 174.646 174.646 174.374 0.272 RESID 37 (Q): CA 54.778 54.778 55.449 -0.671 RESID 37 (Q): CB 32.052 32.052 32.642 -0.590 RESID 37 (Q): H 9.371 9.371 9.094 0.277 RESID 38 (W): N 120.433 120.433 118.554 1.879 RESID 38 (W): HA 4.985 4.985 4.669 0.316 RESID 38 (W): C 177.071 177.071 176.895 0.176 RESID 38 (W): CA 58.818 58.818 57.387 1.431 RESID 38 (W): CB 30.624 30.624 30.077 0.547 RESID 38 (W): H 8.547 8.547 9.017 -0.470 RESID 39 (E): N 117.074 117.074 120.760 -3.686 RESID 39 (E): HA 4.451 4.451 4.451 0.000 RESID 39 (E): C 175.702 175.702 176.106 -0.404 RESID 39 (E): CA 55.792 55.792 56.049 -0.257 RESID 39 (E): CB 30.331 30.331 30.264 0.067 RESID 39 (E): H 8.065 8.065 8.085 -0.020 RESID 40 (R): N 125.177 125.177 123.045 2.132 RESID 40 (R): HA 2.664 2.664 4.001 -1.337 RESID 40 (R): C 174.604 174.604 174.566 0.038 RESID 40 (R): CA 54.215 54.215 55.018 -0.803 RESID 40 (R): CB 30.063 30.063 28.892 1.171 RESID 40 (R): H 8.549 8.549 8.698 -0.149 RESID 41 (P): HA 3.931 3.931 4.189 -0.258 RESID 41 (P): C 175.431 175.431 176.167 -0.736 RESID 41 (P): CA 61.969 61.969 61.886 0.083 RESID 41 (P): CB 31.362 31.362 31.327 0.035 RESID 42 (S): N 115.527 115.527 113.212 2.315 RESID 42 (S): HA 4.321 4.321 4.518 -0.197 RESID 42 (S): C 173.826 173.826 173.962 -0.136 RESID 42 (S): CA 57.886 57.886 57.919 -0.033 RESID 42 (S): CB 64.524 64.524 65.663 -1.139 RESID 42 (S): H 8.201 8.201 8.161 0.040 N HA C CA CB H RESID 3 (E): 3.768 -0.018 1.132 1.575 0.745 0.849 RESID 4 (H): 4.947 0.433 0.970 -0.903 2.801 -0.039 RESID 5 (M): 3.293 0.095 0.179 -0.446 0.353 0.496 RESID 6 (A): -3.575 -0.197 0.104 1.459 -0.038 0.155 RESID 7 (D): -5.467 0.220 -0.724 -2.068 -0.005 -0.567 RESID 8 (E): 1.594 0.245 -1.032 -1.806 0.959 -0.334 RESID 9 (E): 5.701 0.049 -0.153 -0.815 0.295 0.896 RESID 10 (K): 3.031 0.041 -0.137 1.457 0.839 0.618 RESID 11 (L): -1.493 0.594 -1.859 -0.776 2.060 0.376 RESID 12 (P): ----- 0.226 ----- 0.206 -1.040 ----- RESID 13 (P): ----- 0.092 -0.256 0.275 1.019 ----- RESID 14 (G): 0.775 ----- -0.632 0.430 ----- 0.487 RESID 15 (W): -3.947 0.123 0.113 0.011 2.036 -0.367 RESID 16 (E): -1.001 0.084 -1.008 -0.182 0.567 0.626 RESID 17 (K): -1.241 -0.259 -0.665 -0.554 0.860 0.209 RESID 18 (R): 1.817 -0.203 -0.647 1.106 0.713 0.143 RESID 19 (M): -2.706 -0.266 1.070 -0.291 -1.313 -0.347 RESID 20 (E): 3.951 0.235 0.279 -0.050 -0.074 0.385 RESID 21 (R): 1.772 -0.143 ----- 0.947 0.017 0.236 RESID 22 (S): ----- -0.063 ----- 0.633 -0.928 ----- RESID 23 (S): 1.108 0.033 2.762 0.026 0.109 0.238 RESID 24 (G): 1.946 ----- 0.786 1.011 ----- 0.244 RESID 25 (R): -1.229 -0.359 0.913 2.821 -0.455 0.170 RESID 26 (V): -0.842 -0.161 -0.454 0.152 1.006 -0.041 RESID 27 (Y): 0.837 0.478 -1.332 -0.276 1.090 -0.124 RESID 28 (Y): 0.399 0.093 -0.293 1.299 -0.020 0.126 RESID 29 (F): 2.092 0.418 -0.769 -0.324 0.975 -0.024 RESID 30 (N): 2.774 -0.179 -1.002 -0.120 0.166 0.168 RESID 31 (H): -3.185 -0.593 -0.112 0.012 0.708 -0.709 RESID 32 (I): 1.652 0.065 1.021 -0.418 -1.124 -0.041 RESID 33 (T): -3.089 -0.220 2.264 0.370 0.474 0.019 RESID 34 (N): 0.480 0.104 -0.929 1.161 -0.217 0.149 RESID 35 (A): 1.232 0.312 -0.334 0.347 0.376 -0.116 RESID 36 (S): -1.365 0.872 0.481 -1.129 1.859 0.018 RESID 37 (Q): -6.425 0.198 0.272 -0.671 -0.590 0.277 RESID 38 (W): 1.879 0.316 0.176 1.431 0.547 -0.470 RESID 39 (E): -3.686 0.000 -0.404 -0.257 0.067 -0.020 RESID 40 (R): 2.132 -1.337 0.038 -0.803 1.171 -0.149 RESID 41 (P): ----- -0.258 -0.736 0.083 0.035 ----- RESID 42 (S): 2.315 -0.197 -0.136 -0.033 -1.139 0.040 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 36 Average Difference: -0.285 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 43 Average Difference: -0.057 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 38 Average Difference: 0.005 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 41 Average Difference: -0.097 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 39 Average Difference: -0.380 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 36 Average Difference: -0.099 +/- 0.363 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.935 -0.572 RESID 2 (L): C 177.746 177.746 175.789 1.957 RESID 2 (L): CA 55.603 55.603 54.441 1.161 RESID 2 (L): CB 42.291 42.291 43.991 -1.700 RESID 3 (E): N 121.500 121.500 117.768 3.732 RESID 3 (E): HA 4.246 4.246 3.990 0.256 RESID 3 (E): C 176.318 176.318 176.226 0.092 RESID 3 (E): CA 57.142 57.142 57.274 -0.132 RESID 3 (E): CB 29.710 29.710 29.464 0.246 RESID 3 (E): H 8.898 8.898 8.600 0.298 RESID 4 (H): N 120.262 120.262 115.000 5.262 RESID 4 (H): HA 4.632 4.632 4.412 0.220 RESID 4 (H): C 175.449 175.449 175.155 0.294 RESID 4 (H): CA 56.614 56.614 56.347 0.267 RESID 4 (H): CB 30.860 30.860 29.831 1.029 RESID 4 (H): H 8.307 8.307 7.945 0.362 RESID 5 (M): N 122.219 122.219 120.996 1.223 RESID 5 (M): HA 4.473 4.473 4.397 0.076 RESID 5 (M): C 175.854 175.854 175.219 0.635 RESID 5 (M): CA 55.366 55.366 54.936 0.430 RESID 5 (M): CB 32.921 32.921 30.741 2.179 RESID 5 (M): H 8.241 8.241 7.561 0.680 RESID 6 (A): N 125.321 125.321 129.496 -4.175 RESID 6 (A): HA 4.318 4.318 4.704 -0.386 RESID 6 (A): C 177.612 177.612 177.166 0.446 RESID 6 (A): CA 52.695 52.695 51.577 1.118 RESID 6 (A): CB 19.305 19.305 21.784 -2.479 RESID 6 (A): H 8.388 8.388 7.998 0.390 RESID 7 (D): N 119.856 119.856 120.029 -0.173 RESID 7 (D): HA 4.598 4.598 4.381 0.217 RESID 7 (D): C 176.539 176.539 178.228 -1.689 RESID 7 (D): CA 54.582 54.582 56.795 -2.213 RESID 7 (D): CB 41.228 41.228 40.679 0.549 RESID 7 (D): H 8.389 8.389 8.733 -0.344 RESID 8 (E): N 121.214 121.214 119.783 1.431 RESID 8 (E): HA 4.283 4.283 3.974 0.309 RESID 8 (E): C 176.568 176.568 177.777 -1.209 RESID 8 (E): CA 56.778 56.778 58.895 -2.117 RESID 8 (E): CB 30.375 30.375 29.431 0.944 RESID 8 (E): H 8.418 8.418 8.453 -0.035 RESID 9 (E): N 122.013 122.013 117.590 4.423 RESID 9 (E): HA 4.263 4.263 4.152 0.111 RESID 9 (E): C 176.229 176.229 176.866 -0.637 RESID 9 (E): CA 56.476 56.476 57.712 -1.236 RESID 9 (E): CB 30.398 30.398 29.825 0.573 RESID 9 (E): H 8.432 8.432 7.567 0.865 RESID 10 (K): N 123.906 123.906 119.992 3.914 RESID 10 (K): HA 4.322 4.322 4.283 0.039 RESID 10 (K): C 176.291 176.291 176.377 -0.086 RESID 10 (K): CA 56.395 56.395 55.423 0.972 RESID 10 (K): CB 32.633 32.633 32.012 0.621 RESID 10 (K): H 8.355 8.355 7.527 0.828 RESID 11 (L): N 125.459 125.459 126.785 -1.326 RESID 11 (L): HA 4.702 4.702 4.086 0.616 RESID 11 (L): C 174.150 174.150 175.988 -1.838 RESID 11 (L): CA 52.658 52.658 53.368 -0.710 RESID 11 (L): CB 42.450 42.450 40.824 1.626 RESID 11 (L): H 8.640 8.640 8.387 0.253 RESID 12 (P): HA 4.884 4.884 4.638 0.246 RESID 12 (P): CA 61.546 61.546 61.292 0.254 RESID 12 (P): CB 29.864 29.864 30.941 -1.077 RESID 13 (P): HA 4.388 4.388 4.320 0.068 RESID 13 (P): C 177.111 177.111 177.526 -0.415 RESID 13 (P): CA 64.395 64.395 64.105 0.290 RESID 13 (P): CB 32.017 32.017 31.206 0.811 RESID 14 (G): N 111.924 111.924 111.289 0.635 RESID 14 (G): C 172.870 172.870 173.628 -0.758 RESID 14 (G): CA 45.003 45.003 44.618 0.385 RESID 14 (G): H 8.807 8.807 8.376 0.431 RESID 15 (W): N 117.136 117.136 120.992 -3.856 RESID 15 (W): HA 5.326 5.326 5.141 0.185 RESID 15 (W): C 176.588 176.588 175.874 0.714 RESID 15 (W): CA 57.191 57.191 57.319 -0.128 RESID 15 (W): CB 32.599 32.599 30.908 1.691 RESID 15 (W): H 7.409 7.409 8.020 -0.611 RESID 16 (E): N 120.872 120.872 119.068 1.804 RESID 16 (E): HA 4.875 4.875 4.771 0.104 RESID 16 (E): C 174.090 174.090 174.943 -0.853 RESID 16 (E): CA 54.801 54.801 55.220 -0.419 RESID 16 (E): CB 34.718 34.718 34.051 0.667 RESID 16 (E): H 9.858 9.858 9.113 0.745 RESID 17 (K): N 125.521 125.521 126.681 -1.160 RESID 17 (K): HA 4.453 4.453 4.871 -0.418 RESID 17 (K): C 175.474 175.474 176.037 -0.563 RESID 17 (K): CA 56.241 56.241 56.548 -0.307 RESID 17 (K): CB 33.977 33.977 32.995 0.982 RESID 17 (K): H 8.980 8.980 8.773 0.207 RESID 18 (R): N 127.083 127.083 125.205 1.878 RESID 18 (R): HA 4.453 4.453 4.623 -0.170 RESID 18 (R): C 173.135 173.135 173.683 -0.548 RESID 18 (R): CA 54.612 54.612 53.806 0.806 RESID 18 (R): CB 34.628 34.628 34.423 0.205 RESID 18 (R): H 8.829 8.829 8.682 0.147 RESID 19 (M): N 117.317 117.317 120.031 -2.714 RESID 19 (M): HA 5.027 5.027 5.204 -0.177 RESID 19 (M): C 176.132 176.132 174.940 1.192 RESID 19 (M): CA 54.195 54.195 54.167 0.028 RESID 19 (M): CB 35.215 35.215 36.070 -0.855 RESID 19 (M): H 8.131 8.131 8.451 -0.320 RESID 20 (E): N 129.506 129.506 124.450 5.056 RESID 20 (E): HA 4.589 4.589 4.486 0.103 RESID 20 (E): C 176.857 176.857 177.623 -0.766 RESID 20 (E): CA 56.589 56.589 56.467 0.123 RESID 20 (E): CB 30.159 30.159 30.601 -0.442 RESID 20 (E): H 9.531 9.531 8.999 0.532 RESID 21 (R): N 129.016 129.016 125.587 3.429 RESID 21 (R): HA 3.993 3.993 4.118 -0.125 RESID 21 (R): CA 59.608 59.608 58.672 0.936 RESID 21 (R): CB 30.092 30.092 30.070 0.022 RESID 21 (R): H 8.991 8.991 8.864 0.127 RESID 22 (S): HA 4.244 4.244 4.277 -0.033 RESID 22 (S): CA 61.081 61.081 60.347 0.734 RESID 22 (S): CB 62.480 62.480 63.149 -0.669 RESID 23 (S): N 114.105 114.105 115.329 -1.224 RESID 23 (S): HA 4.628 4.628 4.602 0.026 RESID 23 (S): C 176.288 176.288 174.380 1.908 RESID 23 (S): CA 58.442 58.442 58.389 0.053 RESID 23 (S): CB 65.782 65.782 64.835 0.947 RESID 23 (S): H 7.884 7.884 7.638 0.246 RESID 24 (G): N 113.237 113.237 112.115 1.122 RESID 24 (G): C 173.669 173.669 173.215 0.454 RESID 24 (G): CA 46.148 46.148 45.581 0.567 RESID 24 (G): H 8.434 8.434 8.223 0.211 RESID 25 (R): N 120.269 120.269 120.232 0.037 RESID 25 (R): HA 4.405 4.405 4.810 -0.405 RESID 25 (R): C 175.948 175.948 175.279 0.669 RESID 25 (R): CA 56.885 56.885 54.209 2.676 RESID 25 (R): CB 32.720 32.720 33.107 -0.387 RESID 25 (R): H 8.058 8.058 7.634 0.424 RESID 26 (V): N 124.651 124.651 127.306 -2.655 RESID 26 (V): HA 4.742 4.742 4.865 -0.123 RESID 26 (V): C 175.406 175.406 175.956 -0.550 RESID 26 (V): CA 62.166 62.166 62.061 0.105 RESID 26 (V): CB 33.116 33.116 31.852 1.264 RESID 26 (V): H 8.508 8.508 8.774 -0.266 RESID 27 (Y): N 121.966 121.966 120.985 0.981 RESID 27 (Y): HA 4.882 4.882 4.392 0.490 RESID 27 (Y): C 170.726 170.726 172.080 -1.354 RESID 27 (Y): CA 55.455 55.455 55.836 -0.381 RESID 27 (Y): CB 39.688 39.688 38.620 1.068 RESID 27 (Y): H 8.664 8.664 8.856 -0.192 RESID 28 (Y): N 116.945 116.945 116.617 0.328 RESID 28 (Y): HA 5.271 5.271 5.190 0.081 RESID 28 (Y): C 174.230 174.230 174.417 -0.187 RESID 28 (Y): CA 57.206 57.206 56.010 1.196 RESID 28 (Y): CB 41.348 41.348 41.366 -0.018 RESID 28 (Y): H 9.005 9.005 8.952 0.053 RESID 29 (F): N 124.745 124.745 122.649 2.096 RESID 29 (F): HA 5.609 5.609 5.164 0.445 RESID 29 (F): C 172.658 172.658 173.409 -0.751 RESID 29 (F): CA 56.012 56.012 56.374 -0.362 RESID 29 (F): CB 44.437 44.437 43.589 0.848 RESID 29 (F): H 9.452 9.452 9.541 -0.089 RESID 30 (N): N 128.963 128.963 125.609 3.354 RESID 30 (N): HA 4.446 4.446 4.689 -0.243 RESID 30 (N): C 174.664 174.664 175.800 -1.136 RESID 30 (N): CA 50.619 50.619 50.693 -0.074 RESID 30 (N): CB 38.173 38.173 38.177 -0.004 RESID 30 (N): H 8.122 8.122 7.864 0.258 RESID 31 (H): N 121.463 121.463 124.952 -3.489 RESID 31 (H): HA 4.118 4.118 4.708 -0.590 RESID 31 (H): C 176.235 176.235 176.372 -0.137 RESID 31 (H): CA 57.859 57.859 57.933 -0.074 RESID 31 (H): CB 30.471 30.471 29.768 0.703 RESID 31 (H): H 8.207 8.207 8.717 -0.510 RESID 32 (I): N 121.544 121.544 120.532 1.012 RESID 32 (I): HA 3.861 3.861 3.755 0.106 RESID 32 (I): C 178.224 178.224 177.420 0.804 RESID 32 (I): CA 63.411 63.411 63.968 -0.557 RESID 32 (I): CB 37.198 37.198 38.297 -1.099 RESID 32 (I): H 8.264 8.264 8.242 0.022 RESID 33 (T): N 107.975 107.975 111.038 -3.063 RESID 33 (T): HA 4.119 4.119 4.295 -0.176 RESID 33 (T): C 176.113 176.113 174.368 1.745 RESID 33 (T): CA 61.307 61.307 60.791 0.516 RESID 33 (T): CB 70.083 70.083 69.758 0.325 RESID 33 (T): H 7.434 7.434 7.508 -0.074 RESID 34 (N): N 118.294 118.294 118.706 -0.412 RESID 34 (N): HA 4.122 4.122 4.313 -0.191 RESID 34 (N): C 173.358 173.358 173.935 -0.577 RESID 34 (N): CA 55.048 55.048 54.136 0.912 RESID 34 (N): CB 37.600 37.600 37.533 0.067 RESID 34 (N): H 8.094 8.094 7.862 0.232 RESID 35 (A): N 121.778 121.778 121.432 0.346 RESID 35 (A): HA 4.453 4.453 4.170 0.283 RESID 35 (A): C 175.421 175.421 175.385 0.036 RESID 35 (A): CA 52.057 52.057 51.414 0.642 RESID 35 (A): CB 20.874 20.874 20.595 0.279 RESID 35 (A): H 7.132 7.132 7.360 -0.228 RESID 36 (S): N 112.243 112.243 113.440 -1.197 RESID 36 (S): HA 6.027 6.027 5.111 0.916 RESID 36 (S): C 174.068 174.068 173.506 0.562 RESID 36 (S): CA 56.932 56.932 58.091 -1.159 RESID 36 (S): CB 66.691 66.691 64.815 1.876 RESID 36 (S): H 8.293 8.293 8.214 0.079 RESID 37 (Q): N 116.909 116.909 123.332 -6.423 RESID 37 (Q): HA 4.862 4.862 4.652 0.210 RESID 37 (Q): C 174.646 174.646 174.386 0.260 RESID 37 (Q): CA 54.778 54.778 55.365 -0.587 RESID 37 (Q): CB 32.052 32.052 32.453 -0.401 RESID 37 (Q): H 9.371 9.371 9.250 0.121 RESID 38 (W): N 120.433 120.433 119.319 1.114 RESID 38 (W): HA 4.985 4.985 4.751 0.234 RESID 38 (W): C 177.071 177.071 177.038 0.033 RESID 38 (W): CA 58.818 58.818 57.859 0.959 RESID 38 (W): CB 30.624 30.624 30.202 0.422 RESID 38 (W): H 8.547 8.547 8.908 -0.361 RESID 39 (E): N 117.074 117.074 120.416 -3.342 RESID 39 (E): HA 4.451 4.451 4.552 -0.101 RESID 39 (E): C 175.702 175.702 176.511 -0.809 RESID 39 (E): CA 55.792 55.792 55.855 -0.063 RESID 39 (E): CB 30.331 30.331 30.369 -0.038 RESID 39 (E): H 8.065 8.065 8.179 -0.114 RESID 40 (R): N 125.177 125.177 122.718 2.459 RESID 40 (R): HA 2.664 2.664 3.960 -1.296 RESID 40 (R): C 174.604 174.604 174.807 -0.203 RESID 40 (R): CA 54.215 54.215 55.453 -1.238 RESID 40 (R): CB 30.063 30.063 29.259 0.804 RESID 40 (R): H 8.549 8.549 8.667 -0.118 RESID 41 (P): HA 3.931 3.931 4.035 -0.104 RESID 41 (P): C 175.431 175.431 175.604 -0.173 RESID 41 (P): CA 61.969 61.969 61.919 0.050 RESID 41 (P): CB 31.362 31.362 31.049 0.313 RESID 42 (S): N 115.527 115.527 114.514 1.013 RESID 42 (S): HA 4.321 4.321 4.500 -0.179 RESID 42 (S): C 173.826 173.826 173.681 0.145 RESID 42 (S): CA 57.886 57.886 57.857 0.029 RESID 42 (S): CB 64.524 64.524 65.276 -0.752 RESID 42 (S): H 8.201 8.201 7.960 0.241 N HA C CA CB H RESID 3 (E): 3.732 0.256 0.092 -0.132 0.246 0.298 RESID 4 (H): 5.262 0.220 0.294 0.267 1.029 0.362 RESID 5 (M): 1.223 0.076 0.635 0.430 2.179 0.680 RESID 6 (A): -4.175 -0.386 0.446 1.118 -2.479 0.390 RESID 7 (D): -0.173 0.217 -1.689 -2.213 0.549 -0.344 RESID 8 (E): 1.431 0.309 -1.209 -2.117 0.944 -0.035 RESID 9 (E): 4.423 0.111 -0.637 -1.236 0.573 0.865 RESID 10 (K): 3.914 0.039 -0.086 0.972 0.621 0.828 RESID 11 (L): -1.326 0.616 -1.838 -0.710 1.626 0.253 RESID 12 (P): ----- 0.246 ----- 0.254 -1.077 ----- RESID 13 (P): ----- 0.068 -0.415 0.290 0.811 ----- RESID 14 (G): 0.635 ----- -0.758 0.385 ----- 0.431 RESID 15 (W): -3.856 0.185 0.714 -0.128 1.691 -0.611 RESID 16 (E): 1.804 0.104 -0.853 -0.419 0.667 0.745 RESID 17 (K): -1.160 -0.418 -0.563 -0.307 0.982 0.207 RESID 18 (R): 1.878 -0.170 -0.548 0.806 0.205 0.147 RESID 19 (M): -2.714 -0.177 1.192 0.028 -0.855 -0.320 RESID 20 (E): 5.056 0.103 -0.766 0.123 -0.442 0.532 RESID 21 (R): 3.429 -0.125 ----- 0.936 0.022 0.127 RESID 22 (S): ----- -0.033 ----- 0.734 -0.669 ----- RESID 23 (S): -1.224 0.026 1.908 0.053 0.947 0.246 RESID 24 (G): 1.122 ----- 0.454 0.567 ----- 0.211 RESID 25 (R): 0.037 -0.405 0.669 2.676 -0.387 0.424 RESID 26 (V): -2.655 -0.123 -0.550 0.105 1.264 -0.266 RESID 27 (Y): 0.981 0.490 -1.354 -0.381 1.068 -0.192 RESID 28 (Y): 0.328 0.081 -0.187 1.196 -0.018 0.053 RESID 29 (F): 2.096 0.445 -0.751 -0.362 0.848 -0.089 RESID 30 (N): 3.354 -0.243 -1.136 -0.074 -0.004 0.258 RESID 31 (H): -3.489 -0.590 -0.137 -0.074 0.703 -0.510 RESID 32 (I): 1.012 0.106 0.804 -0.557 -1.099 0.022 RESID 33 (T): -3.063 -0.176 1.745 0.516 0.325 -0.074 RESID 34 (N): -0.412 -0.191 -0.577 0.912 0.067 0.232 RESID 35 (A): 0.346 0.283 0.036 0.642 0.279 -0.228 RESID 36 (S): -1.197 0.916 0.562 -1.159 1.876 0.079 RESID 37 (Q): -6.423 0.210 0.260 -0.587 -0.401 0.121 RESID 38 (W): 1.114 0.234 0.033 0.959 0.422 -0.361 RESID 39 (E): -3.342 -0.101 -0.809 -0.063 -0.038 -0.114 RESID 40 (R): 2.459 -1.296 -0.203 -1.238 0.804 -0.118 RESID 41 (P): ----- -0.104 -0.173 0.050 0.313 ----- RESID 42 (S): 1.013 -0.179 0.145 0.029 -0.752 0.241 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 36 Average Difference: -0.318 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 43 Average Difference: -0.032 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 38 Average Difference: 0.087 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 41 Average Difference: -0.084 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 39 Average Difference: -0.286 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 36 Average Difference: -0.125 +/- 0.361 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 3.942 0.421 RESID 2 (L): C 177.746 177.746 176.597 1.149 RESID 2 (L): CA 55.603 55.603 54.547 1.056 RESID 2 (L): CB 42.291 42.291 41.414 0.877 RESID 3 (E): N 121.500 121.500 116.652 4.848 RESID 3 (E): HA 4.246 4.246 4.068 0.178 RESID 3 (E): C 176.318 176.318 176.163 0.155 RESID 3 (E): CA 57.142 57.142 56.591 0.551 RESID 3 (E): CB 29.710 29.710 29.881 -0.171 RESID 3 (E): H 8.898 8.898 8.178 0.720 RESID 4 (H): N 120.262 120.262 119.128 1.134 RESID 4 (H): HA 4.632 4.632 4.492 0.140 RESID 4 (H): C 175.449 175.449 175.452 -0.003 RESID 4 (H): CA 56.614 56.614 55.499 1.115 RESID 4 (H): CB 30.860 30.860 29.288 1.572 RESID 4 (H): H 8.307 8.307 7.498 0.809 RESID 5 (M): N 122.219 122.219 124.324 -2.105 RESID 5 (M): HA 4.473 4.473 4.279 0.194 RESID 5 (M): C 175.854 175.854 175.853 0.001 RESID 5 (M): CA 55.366 55.366 56.171 -0.805 RESID 5 (M): CB 32.921 32.921 30.799 2.122 RESID 5 (M): H 8.241 8.241 8.885 -0.644 RESID 6 (A): N 125.321 125.321 129.803 -4.482 RESID 6 (A): HA 4.318 4.318 4.575 -0.257 RESID 6 (A): C 177.612 177.612 176.388 1.224 RESID 6 (A): CA 52.695 52.695 51.564 1.131 RESID 6 (A): CB 19.305 19.305 19.245 0.060 RESID 6 (A): H 8.388 8.388 8.511 -0.123 RESID 7 (D): N 119.856 119.856 125.392 -5.536 RESID 7 (D): HA 4.598 4.598 4.618 -0.020 RESID 7 (D): C 176.539 176.539 177.526 -0.987 RESID 7 (D): CA 54.582 54.582 56.379 -1.797 RESID 7 (D): CB 41.228 41.228 42.104 -0.876 RESID 7 (D): H 8.389 8.389 8.575 -0.186 RESID 8 (E): N 121.214 121.214 120.248 0.966 RESID 8 (E): HA 4.283 4.283 4.013 0.270 RESID 8 (E): C 176.568 176.568 178.010 -1.442 RESID 8 (E): CA 56.778 56.778 59.052 -2.274 RESID 8 (E): CB 30.375 30.375 28.858 1.517 RESID 8 (E): H 8.418 8.418 8.767 -0.349 RESID 9 (E): N 122.013 122.013 120.466 1.547 RESID 9 (E): HA 4.263 4.263 4.181 0.082 RESID 9 (E): C 176.229 176.229 176.456 -0.227 RESID 9 (E): CA 56.476 56.476 57.281 -0.805 RESID 9 (E): CB 30.398 30.398 29.135 1.263 RESID 9 (E): H 8.432 8.432 8.682 -0.250 RESID 10 (K): N 123.906 123.906 121.060 2.846 RESID 10 (K): HA 4.322 4.322 4.343 -0.021 RESID 10 (K): C 176.291 176.291 176.292 -0.001 RESID 10 (K): CA 56.395 56.395 55.078 1.317 RESID 10 (K): CB 32.633 32.633 31.158 1.475 RESID 10 (K): H 8.355 8.355 7.516 0.839 RESID 11 (L): N 125.459 125.459 126.721 -1.262 RESID 11 (L): HA 4.702 4.702 4.055 0.647 RESID 11 (L): C 174.150 174.150 176.076 -1.926 RESID 11 (L): CA 52.658 52.658 53.642 -0.984 RESID 11 (L): CB 42.450 42.450 40.571 1.879 RESID 11 (L): H 8.640 8.640 8.175 0.465 RESID 12 (P): HA 4.884 4.884 4.655 0.229 RESID 12 (P): CA 61.546 61.546 61.307 0.239 RESID 12 (P): CB 29.864 29.864 30.956 -1.092 RESID 13 (P): HA 4.388 4.388 4.313 0.075 RESID 13 (P): C 177.111 177.111 177.373 -0.262 RESID 13 (P): CA 64.395 64.395 64.047 0.348 RESID 13 (P): CB 32.017 32.017 31.116 0.901 RESID 14 (G): N 111.924 111.924 111.044 0.880 RESID 14 (G): C 172.870 172.870 173.512 -0.642 RESID 14 (G): CA 45.003 45.003 44.484 0.519 RESID 14 (G): H 8.807 8.807 8.323 0.484 RESID 15 (W): N 117.136 117.136 121.263 -4.127 RESID 15 (W): HA 5.326 5.326 5.175 0.151 RESID 15 (W): C 176.588 176.588 176.586 0.002 RESID 15 (W): CA 57.191 57.191 57.245 -0.054 RESID 15 (W): CB 32.599 32.599 30.418 2.181 RESID 15 (W): H 7.409 7.409 7.900 -0.491 RESID 16 (E): N 120.872 120.872 122.058 -1.186 RESID 16 (E): HA 4.875 4.875 4.770 0.105 RESID 16 (E): C 174.090 174.090 175.098 -1.008 RESID 16 (E): CA 54.801 54.801 55.141 -0.340 RESID 16 (E): CB 34.718 34.718 33.991 0.727 RESID 16 (E): H 9.858 9.858 9.164 0.694 RESID 17 (K): N 125.521 125.521 126.938 -1.417 RESID 17 (K): HA 4.453 4.453 4.790 -0.337 RESID 17 (K): C 175.474 175.474 176.118 -0.644 RESID 17 (K): CA 56.241 56.241 56.635 -0.394 RESID 17 (K): CB 33.977 33.977 33.058 0.919 RESID 17 (K): H 8.980 8.980 8.730 0.250 RESID 18 (R): N 127.083 127.083 125.167 1.916 RESID 18 (R): HA 4.453 4.453 4.643 -0.190 RESID 18 (R): C 173.135 173.135 173.816 -0.681 RESID 18 (R): CA 54.612 54.612 53.516 1.096 RESID 18 (R): CB 34.628 34.628 33.725 0.903 RESID 18 (R): H 8.829 8.829 8.271 0.558 RESID 19 (M): N 117.317 117.317 119.849 -2.532 RESID 19 (M): HA 5.027 5.027 5.195 -0.168 RESID 19 (M): C 176.132 176.132 175.040 1.092 RESID 19 (M): CA 54.195 54.195 54.411 -0.216 RESID 19 (M): CB 35.215 35.215 36.053 -0.838 RESID 19 (M): H 8.131 8.131 8.450 -0.319 RESID 20 (E): N 129.506 129.506 125.317 4.189 RESID 20 (E): HA 4.589 4.589 4.443 0.146 RESID 20 (E): C 176.857 176.857 177.645 -0.788 RESID 20 (E): CA 56.589 56.589 56.727 -0.139 RESID 20 (E): CB 30.159 30.159 30.822 -0.663 RESID 20 (E): H 9.531 9.531 8.837 0.694 RESID 21 (R): N 129.016 129.016 125.338 3.678 RESID 21 (R): HA 3.993 3.993 4.277 -0.284 RESID 21 (R): CA 59.608 59.608 57.864 1.744 RESID 21 (R): CB 30.092 30.092 29.679 0.413 RESID 21 (R): H 8.991 8.991 8.769 0.222 RESID 22 (S): HA 4.244 4.244 4.377 -0.133 RESID 22 (S): CA 61.081 61.081 60.733 0.349 RESID 22 (S): CB 62.480 62.480 63.437 -0.957 RESID 23 (S): N 114.105 114.105 113.128 0.977 RESID 23 (S): HA 4.628 4.628 4.627 0.001 RESID 23 (S): C 176.288 176.288 174.448 1.840 RESID 23 (S): CA 58.442 58.442 58.692 -0.250 RESID 23 (S): CB 65.782 65.782 66.179 -0.397 RESID 23 (S): H 7.884 7.884 7.740 0.144 RESID 24 (G): N 113.237 113.237 111.569 1.668 RESID 24 (G): C 173.669 173.669 172.940 0.729 RESID 24 (G): CA 46.148 46.148 45.161 0.987 RESID 24 (G): H 8.434 8.434 8.240 0.194 RESID 25 (R): N 120.269 120.269 120.253 0.016 RESID 25 (R): HA 4.405 4.405 4.791 -0.386 RESID 25 (R): C 175.948 175.948 175.519 0.429 RESID 25 (R): CA 56.885 56.885 54.207 2.678 RESID 25 (R): CB 32.720 32.720 32.840 -0.120 RESID 25 (R): H 8.058 8.058 7.784 0.274 RESID 26 (V): N 124.651 124.651 127.977 -3.326 RESID 26 (V): HA 4.742 4.742 4.795 -0.053 RESID 26 (V): C 175.406 175.406 175.684 -0.278 RESID 26 (V): CA 62.166 62.166 63.216 -1.050 RESID 26 (V): CB 33.116 33.116 32.243 0.873 RESID 26 (V): H 8.508 8.508 8.800 -0.292 RESID 27 (Y): N 121.966 121.966 122.458 -0.492 RESID 27 (Y): HA 4.882 4.882 4.520 0.362 RESID 27 (Y): C 170.726 170.726 172.276 -1.550 RESID 27 (Y): CA 55.455 55.455 55.425 0.030 RESID 27 (Y): CB 39.688 39.688 38.942 0.746 RESID 27 (Y): H 8.664 8.664 8.766 -0.102 RESID 28 (Y): N 116.945 116.945 116.385 0.560 RESID 28 (Y): HA 5.271 5.271 5.122 0.149 RESID 28 (Y): C 174.230 174.230 174.488 -0.258 RESID 28 (Y): CA 57.206 57.206 55.757 1.449 RESID 28 (Y): CB 41.348 41.348 41.395 -0.047 RESID 28 (Y): H 9.005 9.005 8.814 0.191 RESID 29 (F): N 124.745 124.745 123.059 1.686 RESID 29 (F): HA 5.609 5.609 5.177 0.432 RESID 29 (F): C 172.658 172.658 173.455 -0.797 RESID 29 (F): CA 56.012 56.012 56.337 -0.325 RESID 29 (F): CB 44.437 44.437 43.382 1.055 RESID 29 (F): H 9.452 9.452 9.393 0.059 RESID 30 (N): N 128.963 128.963 126.358 2.605 RESID 30 (N): HA 4.446 4.446 4.441 0.005 RESID 30 (N): C 174.664 174.664 175.558 -0.894 RESID 30 (N): CA 50.619 50.619 50.532 0.086 RESID 30 (N): CB 38.173 38.173 37.413 0.759 RESID 30 (N): H 8.122 8.122 7.959 0.163 RESID 31 (H): N 121.463 121.463 124.713 -3.250 RESID 31 (H): HA 4.118 4.118 4.562 -0.444 RESID 31 (H): C 176.235 176.235 175.740 0.495 RESID 31 (H): CA 57.859 57.859 57.476 0.383 RESID 31 (H): CB 30.471 30.471 29.614 0.857 RESID 31 (H): H 8.207 8.207 8.756 -0.549 RESID 32 (I): N 121.544 121.544 118.904 2.640 RESID 32 (I): HA 3.861 3.861 3.767 0.094 RESID 32 (I): C 178.224 178.224 177.082 1.142 RESID 32 (I): CA 63.411 63.411 63.230 0.181 RESID 32 (I): CB 37.198 37.198 38.236 -1.038 RESID 32 (I): H 8.264 8.264 7.464 0.800 RESID 33 (T): N 107.975 107.975 111.367 -3.392 RESID 33 (T): HA 4.119 4.119 4.262 -0.143 RESID 33 (T): C 176.113 176.113 174.699 1.414 RESID 33 (T): CA 61.307 61.307 61.260 0.047 RESID 33 (T): CB 70.083 70.083 69.408 0.675 RESID 33 (T): H 7.434 7.434 7.302 0.132 RESID 34 (N): N 118.294 118.294 118.644 -0.350 RESID 34 (N): HA 4.122 4.122 4.013 0.109 RESID 34 (N): C 173.358 173.358 173.528 -0.170 RESID 34 (N): CA 55.048 55.048 54.003 1.045 RESID 34 (N): CB 37.600 37.600 37.593 0.007 RESID 34 (N): H 8.094 8.094 7.971 0.123 RESID 35 (A): N 121.778 121.778 119.275 2.503 RESID 35 (A): HA 4.453 4.453 4.437 0.016 RESID 35 (A): C 175.421 175.421 175.522 -0.101 RESID 35 (A): CA 52.057 52.057 51.094 0.962 RESID 35 (A): CB 20.874 20.874 20.897 -0.023 RESID 35 (A): H 7.132 7.132 7.417 -0.285 RESID 36 (S): N 112.243 112.243 113.314 -1.071 RESID 36 (S): HA 6.027 6.027 5.137 0.890 RESID 36 (S): C 174.068 174.068 173.419 0.649 RESID 36 (S): CA 56.932 56.932 58.017 -1.085 RESID 36 (S): CB 66.691 66.691 66.317 0.374 RESID 36 (S): H 8.293 8.293 8.170 0.123 RESID 37 (Q): N 116.909 116.909 121.180 -4.271 RESID 37 (Q): HA 4.862 4.862 4.608 0.254 RESID 37 (Q): C 174.646 174.646 174.504 0.142 RESID 37 (Q): CA 54.778 54.778 55.589 -0.811 RESID 37 (Q): CB 32.052 32.052 32.881 -0.829 RESID 37 (Q): H 9.371 9.371 9.099 0.272 RESID 38 (W): N 120.433 120.433 119.127 1.306 RESID 38 (W): HA 4.985 4.985 4.632 0.353 RESID 38 (W): C 177.071 177.071 176.190 0.881 RESID 38 (W): CA 58.818 58.818 57.639 1.179 RESID 38 (W): CB 30.624 30.624 30.576 0.048 RESID 38 (W): H 8.547 8.547 8.673 -0.126 RESID 39 (E): N 117.074 117.074 119.927 -2.853 RESID 39 (E): HA 4.451 4.451 4.472 -0.021 RESID 39 (E): C 175.702 175.702 176.525 -0.823 RESID 39 (E): CA 55.792 55.792 55.524 0.268 RESID 39 (E): CB 30.331 30.331 30.332 -0.001 RESID 39 (E): H 8.065 8.065 8.001 0.064 RESID 40 (R): N 125.177 125.177 123.249 1.928 RESID 40 (R): HA 2.664 2.664 4.003 -1.339 RESID 40 (R): C 174.604 174.604 174.865 -0.261 RESID 40 (R): CA 54.215 54.215 55.189 -0.974 RESID 40 (R): CB 30.063 30.063 29.534 0.529 RESID 40 (R): H 8.549 8.549 8.612 -0.063 RESID 41 (P): HA 3.931 3.931 4.216 -0.285 RESID 41 (P): C 175.431 175.431 175.490 -0.059 RESID 41 (P): CA 61.969 61.969 61.764 0.205 RESID 41 (P): CB 31.362 31.362 31.391 -0.029 RESID 42 (S): N 115.527 115.527 114.247 1.280 RESID 42 (S): HA 4.321 4.321 4.528 -0.207 RESID 42 (S): C 173.826 173.826 174.580 -0.754 RESID 42 (S): CA 57.886 57.886 58.323 -0.437 RESID 42 (S): CB 64.524 64.524 64.466 0.058 RESID 42 (S): H 8.201 8.201 8.073 0.128 N HA C CA CB H RESID 3 (E): 4.848 0.178 0.155 0.551 -0.171 0.720 RESID 4 (H): 1.134 0.140 -0.003 1.115 1.572 0.809 RESID 5 (M): -2.105 0.194 0.001 -0.805 2.122 -0.644 RESID 6 (A): -4.482 -0.257 1.224 1.131 0.060 -0.123 RESID 7 (D): -5.536 -0.020 -0.987 -1.797 -0.876 -0.186 RESID 8 (E): 0.966 0.270 -1.442 -2.274 1.517 -0.349 RESID 9 (E): 1.547 0.082 -0.227 -0.805 1.263 -0.250 RESID 10 (K): 2.846 -0.021 -0.001 1.317 1.475 0.839 RESID 11 (L): -1.262 0.647 -1.926 -0.984 1.879 0.465 RESID 12 (P): ----- 0.229 ----- 0.239 -1.092 ----- RESID 13 (P): ----- 0.075 -0.262 0.348 0.901 ----- RESID 14 (G): 0.880 ----- -0.642 0.519 ----- 0.484 RESID 15 (W): -4.127 0.151 0.002 -0.054 2.181 -0.491 RESID 16 (E): -1.186 0.105 -1.008 -0.340 0.727 0.694 RESID 17 (K): -1.417 -0.337 -0.644 -0.394 0.919 0.250 RESID 18 (R): 1.916 -0.190 -0.681 1.096 0.903 0.558 RESID 19 (M): -2.532 -0.168 1.092 -0.216 -0.838 -0.319 RESID 20 (E): 4.189 0.146 -0.788 -0.139 -0.663 0.694 RESID 21 (R): 3.678 -0.284 ----- 1.744 0.413 0.222 RESID 22 (S): ----- -0.133 ----- 0.349 -0.957 ----- RESID 23 (S): 0.977 0.001 1.840 -0.250 -0.397 0.144 RESID 24 (G): 1.668 ----- 0.729 0.987 ----- 0.194 RESID 25 (R): 0.016 -0.386 0.429 2.678 -0.120 0.274 RESID 26 (V): -3.326 -0.053 -0.278 -1.050 0.873 -0.292 RESID 27 (Y): -0.492 0.362 -1.550 0.030 0.746 -0.102 RESID 28 (Y): 0.560 0.149 -0.258 1.449 -0.047 0.191 RESID 29 (F): 1.686 0.432 -0.797 -0.325 1.055 0.059 RESID 30 (N): 2.605 0.005 -0.894 0.086 0.759 0.163 RESID 31 (H): -3.250 -0.444 0.495 0.383 0.857 -0.549 RESID 32 (I): 2.640 0.094 1.142 0.181 -1.038 0.800 RESID 33 (T): -3.392 -0.143 1.414 0.047 0.675 0.132 RESID 34 (N): -0.350 0.109 -0.170 1.045 0.007 0.123 RESID 35 (A): 2.503 0.016 -0.101 0.962 -0.023 -0.285 RESID 36 (S): -1.071 0.890 0.649 -1.085 0.374 0.123 RESID 37 (Q): -4.271 0.254 0.142 -0.811 -0.829 0.272 RESID 38 (W): 1.306 0.353 0.881 1.179 0.048 -0.126 RESID 39 (E): -2.853 -0.021 -0.823 0.268 -0.001 0.064 RESID 40 (R): 1.928 -1.339 -0.261 -0.974 0.529 -0.063 RESID 41 (P): ----- -0.285 -0.059 0.205 -0.029 ----- RESID 42 (S): 1.280 -0.207 -0.754 -0.437 0.058 0.128 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 36 Average Difference: 0.069 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 43 Average Difference: -0.054 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 38 Average Difference: 0.085 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 41 Average Difference: -0.152 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 39 Average Difference: -0.403 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 36 Average Difference: -0.128 +/- 0.400 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.342 0.021 RESID 2 (L): C 177.746 177.746 177.069 0.677 RESID 2 (L): CA 55.603 55.603 55.786 -0.183 RESID 2 (L): CB 42.291 42.291 41.809 0.482 RESID 3 (E): N 121.500 121.500 115.878 5.622 RESID 3 (E): HA 4.246 4.246 4.629 -0.383 RESID 3 (E): C 176.318 176.318 175.264 1.054 RESID 3 (E): CA 57.142 57.142 54.978 2.164 RESID 3 (E): CB 29.710 29.710 31.127 -1.417 RESID 3 (E): H 8.898 8.898 7.683 1.215 RESID 4 (H): N 120.262 120.262 118.347 1.915 RESID 4 (H): HA 4.632 4.632 4.313 0.319 RESID 4 (H): C 175.449 175.449 173.974 1.475 RESID 4 (H): CA 56.614 56.614 56.190 0.424 RESID 4 (H): CB 30.860 30.860 28.712 2.148 RESID 4 (H): H 8.307 8.307 8.608 -0.301 RESID 5 (M): N 122.219 122.219 119.085 3.134 RESID 5 (M): HA 4.473 4.473 4.482 -0.009 RESID 5 (M): C 175.854 175.854 175.249 0.605 RESID 5 (M): CA 55.366 55.366 55.681 -0.314 RESID 5 (M): CB 32.921 32.921 33.852 -0.931 RESID 5 (M): H 8.241 8.241 7.839 0.402 RESID 6 (A): N 125.321 125.321 123.665 1.656 RESID 6 (A): HA 4.318 4.318 4.540 -0.222 RESID 6 (A): C 177.612 177.612 176.366 1.246 RESID 6 (A): CA 52.695 52.695 51.726 0.969 RESID 6 (A): CB 19.305 19.305 20.467 -1.162 RESID 6 (A): H 8.388 8.388 8.051 0.337 RESID 7 (D): N 119.856 119.856 118.571 1.285 RESID 7 (D): HA 4.598 4.598 4.604 -0.006 RESID 7 (D): C 176.539 176.539 177.027 -0.488 RESID 7 (D): CA 54.582 54.582 55.019 -0.437 RESID 7 (D): CB 41.228 41.228 41.108 0.120 RESID 7 (D): H 8.389 8.389 8.602 -0.213 RESID 8 (E): N 121.214 121.214 120.004 1.210 RESID 8 (E): HA 4.283 4.283 3.951 0.332 RESID 8 (E): C 176.568 176.568 177.645 -1.077 RESID 8 (E): CA 56.778 56.778 58.388 -1.610 RESID 8 (E): CB 30.375 30.375 28.400 1.975 RESID 8 (E): H 8.418 8.418 8.774 -0.356 RESID 9 (E): N 122.013 122.013 117.814 4.199 RESID 9 (E): HA 4.263 4.263 4.287 -0.024 RESID 9 (E): C 176.229 176.229 176.022 0.207 RESID 9 (E): CA 56.476 56.476 56.163 0.313 RESID 9 (E): CB 30.398 30.398 29.580 0.818 RESID 9 (E): H 8.432 8.432 8.358 0.074 RESID 10 (K): N 123.906 123.906 121.807 2.099 RESID 10 (K): HA 4.322 4.322 4.347 -0.025 RESID 10 (K): C 176.291 176.291 176.188 0.103 RESID 10 (K): CA 56.395 56.395 55.517 0.877 RESID 10 (K): CB 32.633 32.633 31.220 1.413 RESID 10 (K): H 8.355 8.355 7.872 0.483 RESID 11 (L): N 125.459 125.459 127.144 -1.685 RESID 11 (L): HA 4.702 4.702 4.154 0.548 RESID 11 (L): C 174.150 174.150 175.690 -1.540 RESID 11 (L): CA 52.658 52.658 52.890 -0.232 RESID 11 (L): CB 42.450 42.450 40.354 2.096 RESID 11 (L): H 8.640 8.640 8.148 0.492 RESID 12 (P): HA 4.884 4.884 4.638 0.246 RESID 12 (P): CA 61.546 61.546 61.368 0.178 RESID 12 (P): CB 29.864 29.864 30.891 -1.027 RESID 13 (P): HA 4.388 4.388 4.320 0.068 RESID 13 (P): C 177.111 177.111 177.684 -0.573 RESID 13 (P): CA 64.395 64.395 64.011 0.383 RESID 13 (P): CB 32.017 32.017 31.418 0.599 RESID 14 (G): N 111.924 111.924 111.011 0.913 RESID 14 (G): C 172.870 172.870 173.581 -0.711 RESID 14 (G): CA 45.003 45.003 44.633 0.370 RESID 14 (G): H 8.807 8.807 8.722 0.085 RESID 15 (W): N 117.136 117.136 121.177 -4.041 RESID 15 (W): HA 5.326 5.326 5.143 0.183 RESID 15 (W): C 176.588 176.588 176.453 0.135 RESID 15 (W): CA 57.191 57.191 57.072 0.119 RESID 15 (W): CB 32.599 32.599 30.416 2.183 RESID 15 (W): H 7.409 7.409 7.857 -0.448 RESID 16 (E): N 120.872 120.872 122.434 -1.562 RESID 16 (E): HA 4.875 4.875 4.782 0.093 RESID 16 (E): C 174.090 174.090 175.135 -1.045 RESID 16 (E): CA 54.801 54.801 54.959 -0.158 RESID 16 (E): CB 34.718 34.718 34.044 0.674 RESID 16 (E): H 9.858 9.858 9.149 0.709 RESID 17 (K): N 125.521 125.521 126.817 -1.296 RESID 17 (K): HA 4.453 4.453 4.689 -0.236 RESID 17 (K): C 175.474 175.474 176.232 -0.758 RESID 17 (K): CA 56.241 56.241 56.896 -0.655 RESID 17 (K): CB 33.977 33.977 33.146 0.831 RESID 17 (K): H 8.980 8.980 8.788 0.192 RESID 18 (R): N 127.083 127.083 125.278 1.805 RESID 18 (R): HA 4.453 4.453 4.640 -0.187 RESID 18 (R): C 173.135 173.135 173.842 -0.707 RESID 18 (R): CA 54.612 54.612 53.625 0.987 RESID 18 (R): CB 34.628 34.628 33.933 0.695 RESID 18 (R): H 8.829 8.829 8.736 0.093 RESID 19 (M): N 117.317 117.317 120.285 -2.968 RESID 19 (M): HA 5.027 5.027 5.256 -0.229 RESID 19 (M): C 176.132 176.132 174.926 1.206 RESID 19 (M): CA 54.195 54.195 54.312 -0.117 RESID 19 (M): CB 35.215 35.215 36.246 -1.031 RESID 19 (M): H 8.131 8.131 8.428 -0.297 RESID 20 (E): N 129.506 129.506 125.258 4.248 RESID 20 (E): HA 4.589 4.589 4.386 0.203 RESID 20 (E): C 176.857 176.857 177.456 -0.599 RESID 20 (E): CA 56.589 56.589 56.987 -0.398 RESID 20 (E): CB 30.159 30.159 30.687 -0.528 RESID 20 (E): H 9.531 9.531 9.016 0.515 RESID 21 (R): N 129.016 129.016 127.376 1.640 RESID 21 (R): HA 3.993 3.993 4.168 -0.175 RESID 21 (R): CA 59.608 59.608 58.245 1.363 RESID 21 (R): CB 30.092 30.092 30.077 0.015 RESID 21 (R): H 8.991 8.991 8.941 0.050 RESID 22 (S): HA 4.244 4.244 4.324 -0.080 RESID 22 (S): CA 61.081 61.081 60.431 0.650 RESID 22 (S): CB 62.480 62.480 63.308 -0.828 RESID 23 (S): N 114.105 114.105 113.392 0.713 RESID 23 (S): HA 4.628 4.628 4.631 -0.003 RESID 23 (S): C 176.288 176.288 174.305 1.983 RESID 23 (S): CA 58.442 58.442 58.469 -0.027 RESID 23 (S): CB 65.782 65.782 66.202 -0.420 RESID 23 (S): H 7.884 7.884 7.923 -0.039 RESID 24 (G): N 113.237 113.237 110.701 2.536 RESID 24 (G): C 173.669 173.669 173.430 0.239 RESID 24 (G): CA 46.148 46.148 45.562 0.586 RESID 24 (G): H 8.434 8.434 8.103 0.331 RESID 25 (R): N 120.269 120.269 122.189 -1.920 RESID 25 (R): HA 4.405 4.405 4.698 -0.293 RESID 25 (R): C 175.948 175.948 175.091 0.857 RESID 25 (R): CA 56.885 56.885 54.304 2.581 RESID 25 (R): CB 32.720 32.720 33.480 -0.760 RESID 25 (R): H 8.058 8.058 8.050 0.008 RESID 26 (V): N 124.651 124.651 126.478 -1.827 RESID 26 (V): HA 4.742 4.742 4.756 -0.014 RESID 26 (V): C 175.406 175.406 175.503 -0.097 RESID 26 (V): CA 62.166 62.166 63.015 -0.849 RESID 26 (V): CB 33.116 33.116 32.394 0.722 RESID 26 (V): H 8.508 8.508 8.516 -0.008 RESID 27 (Y): N 121.966 121.966 122.906 -0.940 RESID 27 (Y): HA 4.882 4.882 4.449 0.433 RESID 27 (Y): C 170.726 170.726 172.293 -1.567 RESID 27 (Y): CA 55.455 55.455 55.625 -0.170 RESID 27 (Y): CB 39.688 39.688 39.196 0.492 RESID 27 (Y): H 8.664 8.664 8.711 -0.047 RESID 28 (Y): N 116.945 116.945 116.635 0.310 RESID 28 (Y): HA 5.271 5.271 5.236 0.035 RESID 28 (Y): C 174.230 174.230 174.616 -0.386 RESID 28 (Y): CA 57.206 57.206 55.807 1.399 RESID 28 (Y): CB 41.348 41.348 41.336 0.012 RESID 28 (Y): H 9.005 9.005 8.837 0.168 RESID 29 (F): N 124.745 124.745 122.516 2.229 RESID 29 (F): HA 5.609 5.609 5.137 0.472 RESID 29 (F): C 172.658 172.658 173.543 -0.885 RESID 29 (F): CA 56.012 56.012 56.536 -0.524 RESID 29 (F): CB 44.437 44.437 43.359 1.078 RESID 29 (F): H 9.452 9.452 9.469 -0.017 RESID 30 (N): N 128.963 128.963 126.551 2.412 RESID 30 (N): HA 4.446 4.446 4.411 0.035 RESID 30 (N): C 174.664 174.664 175.610 -0.946 RESID 30 (N): CA 50.619 50.619 50.345 0.274 RESID 30 (N): CB 38.173 38.173 36.976 1.197 RESID 30 (N): H 8.122 8.122 8.147 -0.025 RESID 31 (H): N 121.463 121.463 123.252 -1.789 RESID 31 (H): HA 4.118 4.118 4.540 -0.422 RESID 31 (H): C 176.235 176.235 176.179 0.056 RESID 31 (H): CA 57.859 57.859 58.076 -0.217 RESID 31 (H): CB 30.471 30.471 29.577 0.894 RESID 31 (H): H 8.207 8.207 8.621 -0.414 RESID 32 (I): N 121.544 121.544 119.668 1.876 RESID 32 (I): HA 3.861 3.861 3.796 0.065 RESID 32 (I): C 178.224 178.224 177.364 0.860 RESID 32 (I): CA 63.411 63.411 63.676 -0.265 RESID 32 (I): CB 37.198 37.198 38.374 -1.176 RESID 32 (I): H 8.264 8.264 7.441 0.823 RESID 33 (T): N 107.975 107.975 111.552 -3.577 RESID 33 (T): HA 4.119 4.119 4.240 -0.121 RESID 33 (T): C 176.113 176.113 174.992 1.121 RESID 33 (T): CA 61.307 61.307 61.291 0.016 RESID 33 (T): CB 70.083 70.083 69.542 0.541 RESID 33 (T): H 7.434 7.434 7.378 0.056 RESID 34 (N): N 118.294 118.294 117.618 0.676 RESID 34 (N): HA 4.122 4.122 4.122 0.000 RESID 34 (N): C 173.358 173.358 173.869 -0.511 RESID 34 (N): CA 55.048 55.048 53.381 1.667 RESID 34 (N): CB 37.600 37.600 38.156 -0.556 RESID 34 (N): H 8.094 8.094 8.114 -0.020 RESID 35 (A): N 121.778 121.778 121.816 -0.038 RESID 35 (A): HA 4.453 4.453 4.296 0.157 RESID 35 (A): C 175.421 175.421 175.558 -0.137 RESID 35 (A): CA 52.057 52.057 51.897 0.160 RESID 35 (A): CB 20.874 20.874 20.014 0.860 RESID 35 (A): H 7.132 7.132 7.120 0.012 RESID 36 (S): N 112.243 112.243 112.929 -0.686 RESID 36 (S): HA 6.027 6.027 5.198 0.829 RESID 36 (S): C 174.068 174.068 173.507 0.561 RESID 36 (S): CA 56.932 56.932 57.782 -0.850 RESID 36 (S): CB 66.691 66.691 65.799 0.892 RESID 36 (S): H 8.293 8.293 8.229 0.064 RESID 37 (Q): N 116.909 116.909 122.130 -5.221 RESID 37 (Q): HA 4.862 4.862 4.565 0.297 RESID 37 (Q): C 174.646 174.646 174.420 0.226 RESID 37 (Q): CA 54.778 54.778 55.392 -0.614 RESID 37 (Q): CB 32.052 32.052 32.941 -0.888 RESID 37 (Q): H 9.371 9.371 9.119 0.252 RESID 38 (W): N 120.433 120.433 118.879 1.554 RESID 38 (W): HA 4.985 4.985 4.604 0.381 RESID 38 (W): C 177.071 177.071 176.245 0.826 RESID 38 (W): CA 58.818 58.818 57.572 1.246 RESID 38 (W): CB 30.624 30.624 30.159 0.465 RESID 38 (W): H 8.547 8.547 9.001 -0.454 RESID 39 (E): N 117.074 117.074 119.090 -2.016 RESID 39 (E): HA 4.451 4.451 4.594 -0.143 RESID 39 (E): C 175.702 175.702 176.721 -1.019 RESID 39 (E): CA 55.792 55.792 55.526 0.266 RESID 39 (E): CB 30.331 30.331 30.505 -0.173 RESID 39 (E): H 8.065 8.065 8.218 -0.153 RESID 40 (R): N 125.177 125.177 123.913 1.264 RESID 40 (R): HA 2.664 2.664 3.893 -1.229 RESID 40 (R): C 174.604 174.604 174.891 -0.287 RESID 40 (R): CA 54.215 54.215 55.361 -1.146 RESID 40 (R): CB 30.063 30.063 29.454 0.609 RESID 40 (R): H 8.549 8.549 8.541 0.008 RESID 41 (P): HA 3.931 3.931 4.010 -0.079 RESID 41 (P): C 175.431 175.431 175.744 -0.313 RESID 41 (P): CA 61.969 61.969 61.864 0.105 RESID 41 (P): CB 31.362 31.362 30.928 0.434 RESID 42 (S): N 115.527 115.527 112.887 2.640 RESID 42 (S): HA 4.321 4.321 4.444 -0.123 RESID 42 (S): C 173.826 173.826 173.406 0.420 RESID 42 (S): CA 57.886 57.886 57.751 0.135 RESID 42 (S): CB 64.524 64.524 65.655 -1.131 RESID 42 (S): H 8.201 8.201 8.069 0.132 N HA C CA CB H RESID 3 (E): 5.622 -0.383 1.054 2.164 -1.417 1.215 RESID 4 (H): 1.915 0.319 1.475 0.424 2.148 -0.301 RESID 5 (M): 3.134 -0.009 0.605 -0.314 -0.931 0.402 RESID 6 (A): 1.656 -0.222 1.246 0.969 -1.162 0.337 RESID 7 (D): 1.285 -0.006 -0.488 -0.437 0.120 -0.213 RESID 8 (E): 1.210 0.332 -1.077 -1.610 1.975 -0.356 RESID 9 (E): 4.199 -0.024 0.207 0.313 0.818 0.074 RESID 10 (K): 2.099 -0.025 0.103 0.877 1.413 0.483 RESID 11 (L): -1.685 0.548 -1.540 -0.232 2.096 0.492 RESID 12 (P): ----- 0.246 ----- 0.178 -1.027 ----- RESID 13 (P): ----- 0.068 -0.573 0.383 0.599 ----- RESID 14 (G): 0.913 ----- -0.711 0.370 ----- 0.085 RESID 15 (W): -4.041 0.183 0.135 0.119 2.183 -0.448 RESID 16 (E): -1.562 0.093 -1.045 -0.158 0.674 0.709 RESID 17 (K): -1.296 -0.236 -0.758 -0.655 0.831 0.192 RESID 18 (R): 1.805 -0.187 -0.707 0.987 0.695 0.093 RESID 19 (M): -2.968 -0.229 1.206 -0.117 -1.031 -0.297 RESID 20 (E): 4.248 0.203 -0.599 -0.398 -0.528 0.515 RESID 21 (R): 1.640 -0.175 ----- 1.363 0.015 0.050 RESID 22 (S): ----- -0.080 ----- 0.650 -0.828 ----- RESID 23 (S): 0.713 -0.003 1.983 -0.027 -0.420 -0.039 RESID 24 (G): 2.536 ----- 0.239 0.586 ----- 0.331 RESID 25 (R): -1.920 -0.293 0.857 2.581 -0.760 0.008 RESID 26 (V): -1.827 -0.014 -0.097 -0.849 0.722 -0.008 RESID 27 (Y): -0.940 0.433 -1.567 -0.170 0.492 -0.047 RESID 28 (Y): 0.310 0.035 -0.386 1.399 0.012 0.168 RESID 29 (F): 2.229 0.472 -0.885 -0.524 1.078 -0.017 RESID 30 (N): 2.412 0.035 -0.946 0.274 1.197 -0.025 RESID 31 (H): -1.789 -0.422 0.056 -0.217 0.894 -0.414 RESID 32 (I): 1.876 0.065 0.860 -0.265 -1.176 0.823 RESID 33 (T): -3.577 -0.121 1.121 0.016 0.541 0.056 RESID 34 (N): 0.676 0.000 -0.511 1.667 -0.556 -0.020 RESID 35 (A): -0.038 0.157 -0.137 0.160 0.860 0.012 RESID 36 (S): -0.686 0.829 0.561 -0.850 0.892 0.064 RESID 37 (Q): -5.221 0.297 0.226 -0.614 -0.888 0.252 RESID 38 (W): 1.554 0.381 0.826 1.246 0.465 -0.454 RESID 39 (E): -2.016 -0.143 -1.019 0.266 -0.173 -0.153 RESID 40 (R): 1.264 -1.229 -0.287 -1.146 0.609 0.008 RESID 41 (P): ----- -0.079 -0.313 0.105 0.434 ----- RESID 42 (S): 2.640 -0.123 0.420 0.135 -1.131 0.132 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 36 Average Difference: -0.455 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 43 Average Difference: -0.051 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 38 Average Difference: -0.006 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 41 Average Difference: -0.206 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 39 Average Difference: -0.262 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 36 Average Difference: -0.103 +/- 0.360 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.192 0.171 RESID 2 (L): C 177.746 177.746 176.705 1.041 RESID 2 (L): CA 55.603 55.603 55.291 0.312 RESID 2 (L): CB 42.291 42.291 40.941 1.350 RESID 3 (E): N 121.500 121.500 118.101 3.399 RESID 3 (E): HA 4.246 4.246 4.270 -0.024 RESID 3 (E): C 176.318 176.318 177.984 -1.666 RESID 3 (E): CA 57.142 57.142 57.315 -0.173 RESID 3 (E): CB 29.710 29.710 29.759 -0.049 RESID 3 (E): H 8.898 8.898 8.609 0.289 RESID 4 (H): N 120.262 120.262 118.669 1.593 RESID 4 (H): HA 4.632 4.632 4.426 0.206 RESID 4 (H): C 175.449 175.449 175.250 0.199 RESID 4 (H): CA 56.614 56.614 57.795 -1.181 RESID 4 (H): CB 30.860 30.860 29.701 1.159 RESID 4 (H): H 8.307 8.307 8.571 -0.264 RESID 5 (M): N 122.219 122.219 114.885 7.334 RESID 5 (M): HA 4.473 4.473 4.570 -0.097 RESID 5 (M): C 175.854 175.854 174.942 0.912 RESID 5 (M): CA 55.366 55.366 54.793 0.573 RESID 5 (M): CB 32.921 32.921 33.908 -0.987 RESID 5 (M): H 8.241 8.241 7.801 0.440 RESID 6 (A): N 125.321 125.321 124.701 0.620 RESID 6 (A): HA 4.318 4.318 4.263 0.055 RESID 6 (A): C 177.612 177.612 175.955 1.657 RESID 6 (A): CA 52.695 52.695 52.257 0.438 RESID 6 (A): CB 19.305 19.305 18.786 0.519 RESID 6 (A): H 8.388 8.388 7.696 0.692 RESID 7 (D): N 119.856 119.856 123.323 -3.467 RESID 7 (D): HA 4.598 4.598 4.573 0.025 RESID 7 (D): C 176.539 176.539 177.516 -0.977 RESID 7 (D): CA 54.582 54.582 56.426 -1.844 RESID 7 (D): CB 41.228 41.228 41.903 -0.675 RESID 7 (D): H 8.389 8.389 8.488 -0.099 RESID 8 (E): N 121.214 121.214 120.214 1.000 RESID 8 (E): HA 4.283 4.283 3.987 0.296 RESID 8 (E): C 176.568 176.568 177.583 -1.015 RESID 8 (E): CA 56.778 56.778 58.495 -1.717 RESID 8 (E): CB 30.375 30.375 28.566 1.809 RESID 8 (E): H 8.418 8.418 8.876 -0.458 RESID 9 (E): N 122.013 122.013 120.194 1.819 RESID 9 (E): HA 4.263 4.263 4.129 0.134 RESID 9 (E): C 176.229 176.229 175.939 0.290 RESID 9 (E): CA 56.476 56.476 57.479 -1.003 RESID 9 (E): CB 30.398 30.398 29.384 1.014 RESID 9 (E): H 8.432 8.432 8.389 0.043 RESID 10 (K): N 123.906 123.906 121.420 2.486 RESID 10 (K): HA 4.322 4.322 4.214 0.108 RESID 10 (K): C 176.291 176.291 176.271 0.020 RESID 10 (K): CA 56.395 56.395 56.288 0.107 RESID 10 (K): CB 32.633 32.633 31.399 1.234 RESID 10 (K): H 8.355 8.355 7.720 0.635 RESID 11 (L): N 125.459 125.459 127.107 -1.648 RESID 11 (L): HA 4.702 4.702 4.116 0.586 RESID 11 (L): C 174.150 174.150 175.965 -1.815 RESID 11 (L): CA 52.658 52.658 53.055 -0.397 RESID 11 (L): CB 42.450 42.450 40.596 1.854 RESID 11 (L): H 8.640 8.640 8.129 0.511 RESID 12 (P): HA 4.884 4.884 4.649 0.235 RESID 12 (P): CA 61.546 61.546 61.399 0.147 RESID 12 (P): CB 29.864 29.864 30.747 -0.883 RESID 13 (P): HA 4.388 4.388 4.341 0.047 RESID 13 (P): C 177.111 177.111 177.874 -0.763 RESID 13 (P): CA 64.395 64.395 63.917 0.477 RESID 13 (P): CB 32.017 32.017 31.770 0.247 RESID 14 (G): N 111.924 111.924 110.321 1.603 RESID 14 (G): C 172.870 172.870 173.996 -1.126 RESID 14 (G): CA 45.003 45.003 44.977 0.026 RESID 14 (G): H 8.807 8.807 8.843 -0.036 RESID 15 (W): N 117.136 117.136 120.979 -3.843 RESID 15 (W): HA 5.326 5.326 5.166 0.160 RESID 15 (W): C 176.588 176.588 176.699 -0.111 RESID 15 (W): CA 57.191 57.191 57.170 0.021 RESID 15 (W): CB 32.599 32.599 30.409 2.190 RESID 15 (W): H 7.409 7.409 7.692 -0.283 RESID 16 (E): N 120.872 120.872 121.809 -0.937 RESID 16 (E): HA 4.875 4.875 4.793 0.082 RESID 16 (E): C 174.090 174.090 174.989 -0.899 RESID 16 (E): CA 54.801 54.801 55.126 -0.325 RESID 16 (E): CB 34.718 34.718 34.334 0.384 RESID 16 (E): H 9.858 9.858 9.143 0.715 RESID 17 (K): N 125.521 125.521 126.532 -1.011 RESID 17 (K): HA 4.453 4.453 4.743 -0.290 RESID 17 (K): C 175.474 175.474 176.002 -0.528 RESID 17 (K): CA 56.241 56.241 56.453 -0.212 RESID 17 (K): CB 33.977 33.977 33.094 0.883 RESID 17 (K): H 8.980 8.980 8.717 0.263 RESID 18 (R): N 127.083 127.083 125.135 1.948 RESID 18 (R): HA 4.453 4.453 4.633 -0.180 RESID 18 (R): C 173.135 173.135 173.759 -0.624 RESID 18 (R): CA 54.612 54.612 53.334 1.278 RESID 18 (R): CB 34.628 34.628 33.494 1.134 RESID 18 (R): H 8.829 8.829 8.236 0.593 RESID 19 (M): N 117.317 117.317 120.137 -2.820 RESID 19 (M): HA 5.027 5.027 5.227 -0.200 RESID 19 (M): C 176.132 176.132 175.106 1.026 RESID 19 (M): CA 54.195 54.195 54.364 -0.169 RESID 19 (M): CB 35.215 35.215 36.294 -1.079 RESID 19 (M): H 8.131 8.131 8.457 -0.326 RESID 20 (E): N 129.506 129.506 125.614 3.892 RESID 20 (E): HA 4.589 4.589 4.349 0.240 RESID 20 (E): C 176.857 176.857 177.283 -0.426 RESID 20 (E): CA 56.589 56.589 56.905 -0.316 RESID 20 (E): CB 30.159 30.159 30.253 -0.094 RESID 20 (E): H 9.531 9.531 8.976 0.555 RESID 21 (R): N 129.016 129.016 123.729 5.287 RESID 21 (R): HA 3.993 3.993 4.132 -0.139 RESID 21 (R): CA 59.608 59.608 58.282 1.326 RESID 21 (R): CB 30.092 30.092 29.632 0.460 RESID 21 (R): H 8.991 8.991 8.554 0.437 RESID 22 (S): HA 4.244 4.244 4.285 -0.041 RESID 22 (S): CA 61.081 61.081 60.548 0.533 RESID 22 (S): CB 62.480 62.480 63.040 -0.560 RESID 23 (S): N 114.105 114.105 113.261 0.844 RESID 23 (S): HA 4.628 4.628 4.617 0.011 RESID 23 (S): C 176.288 176.288 174.268 2.020 RESID 23 (S): CA 58.442 58.442 58.531 -0.089 RESID 23 (S): CB 65.782 65.782 65.910 -0.128 RESID 23 (S): H 7.884 7.884 7.667 0.217 RESID 24 (G): N 113.237 113.237 110.949 2.288 RESID 24 (G): C 173.669 173.669 173.211 0.458 RESID 24 (G): CA 46.148 46.148 45.121 1.027 RESID 24 (G): H 8.434 8.434 8.132 0.302 RESID 25 (R): N 120.269 120.269 120.173 0.096 RESID 25 (R): HA 4.405 4.405 4.805 -0.400 RESID 25 (R): C 175.948 175.948 175.384 0.564 RESID 25 (R): CA 56.885 56.885 54.322 2.562 RESID 25 (R): CB 32.720 32.720 32.692 0.028 RESID 25 (R): H 8.058 8.058 7.652 0.406 RESID 26 (V): N 124.651 124.651 127.537 -2.886 RESID 26 (V): HA 4.742 4.742 4.647 0.095 RESID 26 (V): C 175.406 175.406 175.828 -0.422 RESID 26 (V): CA 62.166 62.166 63.407 -1.241 RESID 26 (V): CB 33.116 33.116 32.165 0.951 RESID 26 (V): H 8.508 8.508 8.789 -0.281 RESID 27 (Y): N 121.966 121.966 121.979 -0.013 RESID 27 (Y): HA 4.882 4.882 4.390 0.492 RESID 27 (Y): C 170.726 170.726 172.207 -1.481 RESID 27 (Y): CA 55.455 55.455 55.755 -0.300 RESID 27 (Y): CB 39.688 39.688 38.765 0.923 RESID 27 (Y): H 8.664 8.664 8.779 -0.115 RESID 28 (Y): N 116.945 116.945 116.341 0.604 RESID 28 (Y): HA 5.271 5.271 5.179 0.092 RESID 28 (Y): C 174.230 174.230 174.474 -0.244 RESID 28 (Y): CA 57.206 57.206 55.855 1.351 RESID 28 (Y): CB 41.348 41.348 41.573 -0.225 RESID 28 (Y): H 9.005 9.005 8.878 0.127 RESID 29 (F): N 124.745 124.745 122.857 1.888 RESID 29 (F): HA 5.609 5.609 5.159 0.450 RESID 29 (F): C 172.658 172.658 173.418 -0.760 RESID 29 (F): CA 56.012 56.012 56.435 -0.423 RESID 29 (F): CB 44.437 44.437 43.465 0.972 RESID 29 (F): H 9.452 9.452 9.521 -0.069 RESID 30 (N): N 128.963 128.963 126.427 2.536 RESID 30 (N): HA 4.446 4.446 4.455 -0.009 RESID 30 (N): C 174.664 174.664 175.552 -0.888 RESID 30 (N): CA 50.619 50.619 50.729 -0.110 RESID 30 (N): CB 38.173 38.173 37.515 0.658 RESID 30 (N): H 8.122 8.122 8.134 -0.012 RESID 31 (H): N 121.463 121.463 124.828 -3.365 RESID 31 (H): HA 4.118 4.118 4.693 -0.575 RESID 31 (H): C 176.235 176.235 176.245 -0.010 RESID 31 (H): CA 57.859 57.859 57.783 0.076 RESID 31 (H): CB 30.471 30.471 29.733 0.738 RESID 31 (H): H 8.207 8.207 8.970 -0.763 RESID 32 (I): N 121.544 121.544 119.593 1.951 RESID 32 (I): HA 3.861 3.861 3.725 0.136 RESID 32 (I): C 178.224 178.224 177.201 1.023 RESID 32 (I): CA 63.411 63.411 63.760 -0.349 RESID 32 (I): CB 37.198 37.198 38.211 -1.013 RESID 32 (I): H 8.264 8.264 7.665 0.599 RESID 33 (T): N 107.975 107.975 111.940 -3.965 RESID 33 (T): HA 4.119 4.119 4.282 -0.163 RESID 33 (T): C 176.113 176.113 174.624 1.489 RESID 33 (T): CA 61.307 61.307 61.249 0.058 RESID 33 (T): CB 70.083 70.083 69.801 0.282 RESID 33 (T): H 7.434 7.434 7.359 0.075 RESID 34 (N): N 118.294 118.294 116.602 1.692 RESID 34 (N): HA 4.122 4.122 4.101 0.021 RESID 34 (N): C 173.358 173.358 173.849 -0.491 RESID 34 (N): CA 55.048 55.048 53.758 1.290 RESID 34 (N): CB 37.600 37.600 37.097 0.503 RESID 34 (N): H 8.094 8.094 8.083 0.011 RESID 35 (A): N 121.778 121.778 121.296 0.482 RESID 35 (A): HA 4.453 4.453 4.399 0.054 RESID 35 (A): C 175.421 175.421 175.517 -0.096 RESID 35 (A): CA 52.057 52.057 51.684 0.373 RESID 35 (A): CB 20.874 20.874 20.222 0.652 RESID 35 (A): H 7.132 7.132 7.153 -0.021 RESID 36 (S): N 112.243 112.243 111.614 0.629 RESID 36 (S): HA 6.027 6.027 5.089 0.938 RESID 36 (S): C 174.068 174.068 173.572 0.496 RESID 36 (S): CA 56.932 56.932 57.786 -0.854 RESID 36 (S): CB 66.691 66.691 65.964 0.727 RESID 36 (S): H 8.293 8.293 8.225 0.068 RESID 37 (Q): N 116.909 116.909 119.442 -2.533 RESID 37 (Q): HA 4.862 4.862 4.705 0.157 RESID 37 (Q): C 174.646 174.646 174.221 0.425 RESID 37 (Q): CA 54.778 54.778 55.566 -0.788 RESID 37 (Q): CB 32.052 32.052 32.653 -0.601 RESID 37 (Q): H 9.371 9.371 9.161 0.210 RESID 38 (W): N 120.433 120.433 120.226 0.207 RESID 38 (W): HA 4.985 4.985 4.774 0.211 RESID 38 (W): C 177.071 177.071 177.223 -0.152 RESID 38 (W): CA 58.818 58.818 57.627 1.191 RESID 38 (W): CB 30.624 30.624 30.695 -0.071 RESID 38 (W): H 8.547 8.547 9.051 -0.504 RESID 39 (E): N 117.074 117.074 120.685 -3.611 RESID 39 (E): HA 4.451 4.451 4.573 -0.122 RESID 39 (E): C 175.702 175.702 176.270 -0.568 RESID 39 (E): CA 55.792 55.792 56.000 -0.208 RESID 39 (E): CB 30.331 30.331 30.549 -0.218 RESID 39 (E): H 8.065 8.065 8.320 -0.255 RESID 40 (R): N 125.177 125.177 122.338 2.839 RESID 40 (R): HA 2.664 2.664 3.808 -1.144 RESID 40 (R): C 174.604 174.604 174.577 0.027 RESID 40 (R): CA 54.215 54.215 55.218 -1.003 RESID 40 (R): CB 30.063 30.063 29.205 0.858 RESID 40 (R): H 8.549 8.549 8.635 -0.086 RESID 41 (P): HA 3.931 3.931 4.027 -0.096 RESID 41 (P): C 175.431 175.431 175.725 -0.294 RESID 41 (P): CA 61.969 61.969 61.727 0.242 RESID 41 (P): CB 31.362 31.362 31.246 0.116 RESID 42 (S): N 115.527 115.527 115.870 -0.343 RESID 42 (S): HA 4.321 4.321 4.438 -0.117 RESID 42 (S): C 173.826 173.826 174.410 -0.584 RESID 42 (S): CA 57.886 57.886 58.349 -0.463 RESID 42 (S): CB 64.524 64.524 62.919 1.605 RESID 42 (S): H 8.201 8.201 8.040 0.161 N HA C CA CB H RESID 3 (E): 3.399 -0.024 -1.666 -0.173 -0.049 0.289 RESID 4 (H): 1.593 0.206 0.199 -1.181 1.159 -0.264 RESID 5 (M): 7.334 -0.097 0.912 0.573 -0.987 0.440 RESID 6 (A): 0.620 0.055 1.657 0.438 0.519 0.692 RESID 7 (D): -3.467 0.025 -0.977 -1.844 -0.675 -0.099 RESID 8 (E): 1.000 0.296 -1.015 -1.717 1.809 -0.458 RESID 9 (E): 1.819 0.134 0.290 -1.003 1.014 0.043 RESID 10 (K): 2.486 0.108 0.020 0.107 1.234 0.635 RESID 11 (L): -1.648 0.586 -1.815 -0.397 1.854 0.511 RESID 12 (P): ----- 0.235 ----- 0.147 -0.883 ----- RESID 13 (P): ----- 0.047 -0.763 0.477 0.247 ----- RESID 14 (G): 1.603 ----- -1.126 0.026 ----- -0.036 RESID 15 (W): -3.843 0.160 -0.111 0.021 2.190 -0.283 RESID 16 (E): -0.937 0.082 -0.899 -0.325 0.384 0.715 RESID 17 (K): -1.011 -0.290 -0.528 -0.212 0.883 0.263 RESID 18 (R): 1.948 -0.180 -0.624 1.278 1.134 0.593 RESID 19 (M): -2.820 -0.200 1.026 -0.169 -1.079 -0.326 RESID 20 (E): 3.892 0.240 -0.426 -0.316 -0.094 0.555 RESID 21 (R): 5.287 -0.139 ----- 1.326 0.460 0.437 RESID 22 (S): ----- -0.041 ----- 0.533 -0.560 ----- RESID 23 (S): 0.844 0.011 2.020 -0.089 -0.128 0.217 RESID 24 (G): 2.288 ----- 0.458 1.027 ----- 0.302 RESID 25 (R): 0.096 -0.400 0.564 2.562 0.028 0.406 RESID 26 (V): -2.886 0.095 -0.422 -1.241 0.951 -0.281 RESID 27 (Y): -0.013 0.492 -1.481 -0.300 0.923 -0.115 RESID 28 (Y): 0.604 0.092 -0.244 1.351 -0.225 0.127 RESID 29 (F): 1.888 0.450 -0.760 -0.423 0.972 -0.069 RESID 30 (N): 2.536 -0.009 -0.888 -0.110 0.658 -0.012 RESID 31 (H): -3.365 -0.575 -0.010 0.076 0.738 -0.763 RESID 32 (I): 1.951 0.136 1.023 -0.349 -1.013 0.599 RESID 33 (T): -3.965 -0.163 1.489 0.058 0.282 0.075 RESID 34 (N): 1.692 0.021 -0.491 1.290 0.503 0.011 RESID 35 (A): 0.482 0.054 -0.096 0.373 0.652 -0.021 RESID 36 (S): 0.629 0.938 0.496 -0.854 0.727 0.068 RESID 37 (Q): -2.533 0.157 0.425 -0.788 -0.601 0.210 RESID 38 (W): 0.207 0.211 -0.152 1.191 -0.071 -0.504 RESID 39 (E): -3.611 -0.122 -0.568 -0.208 -0.218 -0.255 RESID 40 (R): 2.839 -1.144 0.027 -1.003 0.858 -0.086 RESID 41 (P): ----- -0.096 -0.294 0.242 0.116 ----- RESID 42 (S): -0.343 -0.117 -0.584 -0.463 1.605 0.161 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 36 Average Difference: -0.461 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 43 Average Difference: -0.066 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 38 Average Difference: 0.113 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 41 Average Difference: -0.006 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 39 Average Difference: -0.427 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 36 Average Difference: -0.105 +/- 0.366 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.907 -0.544 RESID 2 (L): C 177.746 177.746 175.584 2.162 RESID 2 (L): CA 55.603 55.603 55.540 0.063 RESID 2 (L): CB 42.291 42.291 42.699 -0.408 RESID 3 (E): N 121.500 121.500 124.506 -3.006 RESID 3 (E): HA 4.246 4.246 4.494 -0.248 RESID 3 (E): C 176.318 176.318 175.165 1.153 RESID 3 (E): CA 57.142 57.142 56.148 0.994 RESID 3 (E): CB 29.710 29.710 31.742 -2.032 RESID 3 (E): H 8.898 8.898 8.474 0.424 RESID 4 (H): N 120.262 120.262 118.540 1.722 RESID 4 (H): HA 4.632 4.632 4.712 -0.080 RESID 4 (H): C 175.449 175.449 174.111 1.338 RESID 4 (H): CA 56.614 56.614 56.490 0.124 RESID 4 (H): CB 30.860 30.860 30.778 0.082 RESID 4 (H): H 8.307 8.307 8.655 -0.348 RESID 5 (M): N 122.219 122.219 119.251 2.968 RESID 5 (M): HA 4.473 4.473 4.676 -0.203 RESID 5 (M): C 175.854 175.854 175.363 0.491 RESID 5 (M): CA 55.366 55.366 54.790 0.576 RESID 5 (M): CB 32.921 32.921 33.271 -0.350 RESID 5 (M): H 8.241 8.241 7.735 0.506 RESID 6 (A): N 125.321 125.321 127.460 -2.139 RESID 6 (A): HA 4.318 4.318 4.382 -0.064 RESID 6 (A): C 177.612 177.612 177.249 0.363 RESID 6 (A): CA 52.695 52.695 51.959 0.736 RESID 6 (A): CB 19.305 19.305 18.067 1.238 RESID 6 (A): H 8.388 8.388 8.604 -0.216 RESID 7 (D): N 119.856 119.856 122.885 -3.029 RESID 7 (D): HA 4.598 4.598 4.566 0.032 RESID 7 (D): C 176.539 176.539 177.603 -1.064 RESID 7 (D): CA 54.582 54.582 56.541 -1.960 RESID 7 (D): CB 41.228 41.228 41.617 -0.389 RESID 7 (D): H 8.389 8.389 8.347 0.042 RESID 8 (E): N 121.214 121.214 118.262 2.952 RESID 8 (E): HA 4.283 4.283 4.190 0.093 RESID 8 (E): C 176.568 176.568 176.591 -0.023 RESID 8 (E): CA 56.778 56.778 57.548 -0.770 RESID 8 (E): CB 30.375 30.375 28.893 1.482 RESID 8 (E): H 8.418 8.418 8.482 -0.064 RESID 9 (E): N 122.013 122.013 118.428 3.585 RESID 9 (E): HA 4.263 4.263 4.322 -0.059 RESID 9 (E): C 176.229 176.229 176.007 0.222 RESID 9 (E): CA 56.476 56.476 56.297 0.179 RESID 9 (E): CB 30.398 30.398 29.879 0.519 RESID 9 (E): H 8.432 8.432 7.896 0.536 RESID 10 (K): N 123.906 123.906 121.331 2.575 RESID 10 (K): HA 4.322 4.322 4.269 0.053 RESID 10 (K): C 176.291 176.291 176.497 -0.206 RESID 10 (K): CA 56.395 56.395 55.817 0.578 RESID 10 (K): CB 32.633 32.633 32.005 0.628 RESID 10 (K): H 8.355 8.355 7.463 0.892 RESID 11 (L): N 125.459 125.459 127.055 -1.596 RESID 11 (L): HA 4.702 4.702 4.163 0.539 RESID 11 (L): C 174.150 174.150 175.929 -1.779 RESID 11 (L): CA 52.658 52.658 53.162 -0.504 RESID 11 (L): CB 42.450 42.450 40.730 1.720 RESID 11 (L): H 8.640 8.640 8.439 0.201 RESID 12 (P): HA 4.884 4.884 4.663 0.221 RESID 12 (P): CA 61.546 61.546 61.275 0.271 RESID 12 (P): CB 29.864 29.864 30.880 -1.016 RESID 13 (P): HA 4.388 4.388 4.318 0.070 RESID 13 (P): C 177.111 177.111 177.567 -0.456 RESID 13 (P): CA 64.395 64.395 64.166 0.229 RESID 13 (P): CB 32.017 32.017 31.218 0.799 RESID 14 (G): N 111.924 111.924 111.435 0.489 RESID 14 (G): C 172.870 172.870 173.749 -0.879 RESID 14 (G): CA 45.003 45.003 44.613 0.390 RESID 14 (G): H 8.807 8.807 8.796 0.011 RESID 15 (W): N 117.136 117.136 121.066 -3.930 RESID 15 (W): HA 5.326 5.326 5.222 0.104 RESID 15 (W): C 176.588 176.588 176.045 0.543 RESID 15 (W): CA 57.191 57.191 57.345 -0.154 RESID 15 (W): CB 32.599 32.599 30.831 1.768 RESID 15 (W): H 7.409 7.409 7.978 -0.569 RESID 16 (E): N 120.872 120.872 120.250 0.622 RESID 16 (E): HA 4.875 4.875 4.732 0.143 RESID 16 (E): C 174.090 174.090 174.878 -0.788 RESID 16 (E): CA 54.801 54.801 54.909 -0.108 RESID 16 (E): CB 34.718 34.718 34.205 0.513 RESID 16 (E): H 9.858 9.858 9.131 0.727 RESID 17 (K): N 125.521 125.521 126.442 -0.921 RESID 17 (K): HA 4.453 4.453 4.777 -0.324 RESID 17 (K): C 175.474 175.474 176.089 -0.615 RESID 17 (K): CA 56.241 56.241 56.425 -0.184 RESID 17 (K): CB 33.977 33.977 33.362 0.615 RESID 17 (K): H 8.980 8.980 8.760 0.220 RESID 18 (R): N 127.083 127.083 125.454 1.629 RESID 18 (R): HA 4.453 4.453 4.535 -0.082 RESID 18 (R): C 173.135 173.135 173.582 -0.447 RESID 18 (R): CA 54.612 54.612 53.727 0.885 RESID 18 (R): CB 34.628 34.628 33.427 1.201 RESID 18 (R): H 8.829 8.829 8.398 0.431 RESID 19 (M): N 117.317 117.317 119.372 -2.055 RESID 19 (M): HA 5.027 5.027 5.061 -0.034 RESID 19 (M): C 176.132 176.132 174.804 1.328 RESID 19 (M): CA 54.195 54.195 54.465 -0.270 RESID 19 (M): CB 35.215 35.215 36.166 -0.951 RESID 19 (M): H 8.131 8.131 8.365 -0.234 RESID 20 (E): N 129.506 129.506 125.675 3.831 RESID 20 (E): HA 4.589 4.589 4.363 0.226 RESID 20 (E): C 176.857 176.857 177.157 -0.300 RESID 20 (E): CA 56.589 56.589 57.152 -0.563 RESID 20 (E): CB 30.159 30.159 30.685 -0.526 RESID 20 (E): H 9.531 9.531 8.838 0.693 RESID 21 (R): N 129.016 129.016 126.665 2.351 RESID 21 (R): HA 3.993 3.993 4.144 -0.151 RESID 21 (R): CA 59.608 59.608 57.745 1.863 RESID 21 (R): CB 30.092 30.092 30.054 0.038 RESID 21 (R): H 8.991 8.991 8.751 0.240 RESID 22 (S): HA 4.244 4.244 4.262 -0.018 RESID 22 (S): CA 61.081 61.081 60.863 0.218 RESID 22 (S): CB 62.480 62.480 63.539 -1.059 RESID 23 (S): N 114.105 114.105 112.484 1.621 RESID 23 (S): HA 4.628 4.628 4.604 0.024 RESID 23 (S): C 176.288 176.288 174.398 1.890 RESID 23 (S): CA 58.442 58.442 58.879 -0.437 RESID 23 (S): CB 65.782 65.782 66.172 -0.390 RESID 23 (S): H 7.884 7.884 7.926 -0.042 RESID 24 (G): N 113.237 113.237 110.795 2.442 RESID 24 (G): C 173.669 173.669 172.848 0.821 RESID 24 (G): CA 46.148 46.148 44.958 1.190 RESID 24 (G): H 8.434 8.434 7.900 0.534 RESID 25 (R): N 120.269 120.269 120.065 0.204 RESID 25 (R): HA 4.405 4.405 4.813 -0.408 RESID 25 (R): C 175.948 175.948 175.443 0.505 RESID 25 (R): CA 56.885 56.885 54.593 2.292 RESID 25 (R): CB 32.720 32.720 32.620 0.100 RESID 25 (R): H 8.058 8.058 7.862 0.196 RESID 26 (V): N 124.651 124.651 127.652 -3.001 RESID 26 (V): HA 4.742 4.742 4.647 0.095 RESID 26 (V): C 175.406 175.406 175.912 -0.506 RESID 26 (V): CA 62.166 62.166 63.409 -1.243 RESID 26 (V): CB 33.116 33.116 32.349 0.767 RESID 26 (V): H 8.508 8.508 8.788 -0.280 RESID 27 (Y): N 121.966 121.966 121.045 0.921 RESID 27 (Y): HA 4.882 4.882 4.449 0.433 RESID 27 (Y): C 170.726 170.726 172.286 -1.560 RESID 27 (Y): CA 55.455 55.455 56.074 -0.619 RESID 27 (Y): CB 39.688 39.688 38.708 0.980 RESID 27 (Y): H 8.664 8.664 8.559 0.105 RESID 28 (Y): N 116.945 116.945 116.659 0.286 RESID 28 (Y): HA 5.271 5.271 5.177 0.094 RESID 28 (Y): C 174.230 174.230 174.535 -0.305 RESID 28 (Y): CA 57.206 57.206 55.922 1.284 RESID 28 (Y): CB 41.348 41.348 41.084 0.264 RESID 28 (Y): H 9.005 9.005 8.884 0.121 RESID 29 (F): N 124.745 124.745 123.087 1.658 RESID 29 (F): HA 5.609 5.609 5.204 0.405 RESID 29 (F): C 172.658 172.658 173.376 -0.718 RESID 29 (F): CA 56.012 56.012 56.324 -0.312 RESID 29 (F): CB 44.437 44.437 43.545 0.892 RESID 29 (F): H 9.452 9.452 9.600 -0.147 RESID 30 (N): N 128.963 128.963 125.888 3.075 RESID 30 (N): HA 4.446 4.446 4.540 -0.094 RESID 30 (N): C 174.664 174.664 175.593 -0.929 RESID 30 (N): CA 50.619 50.619 50.677 -0.058 RESID 30 (N): CB 38.173 38.173 37.991 0.182 RESID 30 (N): H 8.122 8.122 7.981 0.141 RESID 31 (H): N 121.463 121.463 125.362 -3.899 RESID 31 (H): HA 4.118 4.118 4.716 -0.598 RESID 31 (H): C 176.235 176.235 176.283 -0.048 RESID 31 (H): CA 57.859 57.859 57.717 0.142 RESID 31 (H): CB 30.471 30.471 29.887 0.584 RESID 31 (H): H 8.207 8.207 9.055 -0.848 RESID 32 (I): N 121.544 121.544 120.203 1.341 RESID 32 (I): HA 3.861 3.861 3.741 0.120 RESID 32 (I): C 178.224 178.224 177.403 0.821 RESID 32 (I): CA 63.411 63.411 63.978 -0.567 RESID 32 (I): CB 37.198 37.198 38.258 -1.060 RESID 32 (I): H 8.264 8.264 8.023 0.241 RESID 33 (T): N 107.975 107.975 111.388 -3.413 RESID 33 (T): HA 4.119 4.119 4.267 -0.148 RESID 33 (T): C 176.113 176.113 174.478 1.635 RESID 33 (T): CA 61.307 61.307 61.241 0.066 RESID 33 (T): CB 70.083 70.083 69.023 1.060 RESID 33 (T): H 7.434 7.434 7.355 0.079 RESID 34 (N): N 118.294 118.294 117.046 1.248 RESID 34 (N): HA 4.122 4.122 4.000 0.122 RESID 34 (N): C 173.358 173.358 173.783 -0.425 RESID 34 (N): CA 55.048 55.048 53.671 1.377 RESID 34 (N): CB 37.600 37.600 37.652 -0.052 RESID 34 (N): H 8.094 8.094 7.934 0.160 RESID 35 (A): N 121.778 121.778 120.582 1.196 RESID 35 (A): HA 4.453 4.453 4.393 0.060 RESID 35 (A): C 175.421 175.421 175.366 0.055 RESID 35 (A): CA 52.057 52.057 51.373 0.684 RESID 35 (A): CB 20.874 20.874 20.637 0.237 RESID 35 (A): H 7.132 7.132 7.141 -0.009 RESID 36 (S): N 112.243 112.243 111.958 0.285 RESID 36 (S): HA 6.027 6.027 5.129 0.898 RESID 36 (S): C 174.068 174.068 173.504 0.564 RESID 36 (S): CA 56.932 56.932 57.835 -0.903 RESID 36 (S): CB 66.691 66.691 65.695 0.996 RESID 36 (S): H 8.293 8.293 8.205 0.088 RESID 37 (Q): N 116.909 116.909 120.664 -3.755 RESID 37 (Q): HA 4.862 4.862 4.634 0.228 RESID 37 (Q): C 174.646 174.646 174.405 0.241 RESID 37 (Q): CA 54.778 54.778 55.287 -0.509 RESID 37 (Q): CB 32.052 32.052 32.820 -0.768 RESID 37 (Q): H 9.371 9.371 9.281 0.090 RESID 38 (W): N 120.433 120.433 119.927 0.506 RESID 38 (W): HA 4.985 4.985 4.694 0.291 RESID 38 (W): C 177.071 177.071 176.306 0.765 RESID 38 (W): CA 58.818 58.818 57.865 0.953 RESID 38 (W): CB 30.624 30.624 30.362 0.262 RESID 38 (W): H 8.547 8.547 8.918 -0.371 RESID 39 (E): N 117.074 117.074 119.816 -2.742 RESID 39 (E): HA 4.451 4.451 4.490 -0.039 RESID 39 (E): C 175.702 175.702 176.705 -1.003 RESID 39 (E): CA 55.792 55.792 55.684 0.108 RESID 39 (E): CB 30.331 30.331 30.192 0.139 RESID 39 (E): H 8.065 8.065 8.258 -0.193 RESID 40 (R): N 125.177 125.177 124.743 0.434 RESID 40 (R): HA 2.664 2.664 3.722 -1.058 RESID 40 (R): C 174.604 174.604 174.720 -0.116 RESID 40 (R): CA 54.215 54.215 55.520 -1.305 RESID 40 (R): CB 30.063 30.063 29.262 0.801 RESID 40 (R): H 8.549 8.549 8.544 0.005 RESID 41 (P): HA 3.931 3.931 4.127 -0.196 RESID 41 (P): C 175.431 175.431 175.581 -0.150 RESID 41 (P): CA 61.969 61.969 62.034 -0.065 RESID 41 (P): CB 31.362 31.362 31.264 0.098 RESID 42 (S): N 115.527 115.527 113.305 2.222 RESID 42 (S): HA 4.321 4.321 4.465 -0.144 RESID 42 (S): C 173.826 173.826 173.878 -0.052 RESID 42 (S): CA 57.886 57.886 57.958 -0.072 RESID 42 (S): CB 64.524 64.524 65.313 -0.789 RESID 42 (S): H 8.201 8.201 8.036 0.165 N HA C CA CB H RESID 3 (E): -3.006 -0.248 1.153 0.994 -2.032 0.424 RESID 4 (H): 1.722 -0.080 1.338 0.124 0.082 -0.348 RESID 5 (M): 2.968 -0.203 0.491 0.576 -0.350 0.506 RESID 6 (A): -2.139 -0.064 0.363 0.736 1.238 -0.216 RESID 7 (D): -3.029 0.032 -1.064 -1.960 -0.389 0.042 RESID 8 (E): 2.952 0.093 -0.023 -0.770 1.482 -0.064 RESID 9 (E): 3.585 -0.059 0.222 0.179 0.519 0.536 RESID 10 (K): 2.575 0.053 -0.206 0.578 0.628 0.892 RESID 11 (L): -1.596 0.539 -1.779 -0.504 1.720 0.201 RESID 12 (P): ----- 0.221 ----- 0.271 -1.016 ----- RESID 13 (P): ----- 0.070 -0.456 0.229 0.799 ----- RESID 14 (G): 0.489 ----- -0.879 0.390 ----- 0.011 RESID 15 (W): -3.930 0.104 0.543 -0.154 1.768 -0.569 RESID 16 (E): 0.622 0.143 -0.788 -0.108 0.513 0.727 RESID 17 (K): -0.921 -0.324 -0.615 -0.184 0.615 0.220 RESID 18 (R): 1.629 -0.082 -0.447 0.885 1.201 0.431 RESID 19 (M): -2.055 -0.034 1.328 -0.270 -0.951 -0.234 RESID 20 (E): 3.831 0.226 -0.300 -0.563 -0.526 0.693 RESID 21 (R): 2.351 -0.151 ----- 1.863 0.038 0.240 RESID 22 (S): ----- -0.018 ----- 0.218 -1.059 ----- RESID 23 (S): 1.621 0.024 1.890 -0.437 -0.390 -0.042 RESID 24 (G): 2.442 ----- 0.821 1.190 ----- 0.534 RESID 25 (R): 0.204 -0.408 0.505 2.292 0.100 0.196 RESID 26 (V): -3.001 0.095 -0.506 -1.243 0.767 -0.280 RESID 27 (Y): 0.921 0.433 -1.560 -0.619 0.980 0.105 RESID 28 (Y): 0.286 0.094 -0.305 1.284 0.264 0.121 RESID 29 (F): 1.658 0.405 -0.718 -0.312 0.892 -0.147 RESID 30 (N): 3.075 -0.094 -0.929 -0.058 0.182 0.141 RESID 31 (H): -3.899 -0.598 -0.048 0.142 0.584 -0.848 RESID 32 (I): 1.341 0.120 0.821 -0.567 -1.060 0.241 RESID 33 (T): -3.413 -0.148 1.635 0.066 1.060 0.079 RESID 34 (N): 1.248 0.122 -0.425 1.377 -0.052 0.160 RESID 35 (A): 1.196 0.060 0.055 0.684 0.237 -0.009 RESID 36 (S): 0.285 0.898 0.564 -0.903 0.996 0.088 RESID 37 (Q): -3.755 0.228 0.241 -0.509 -0.768 0.090 RESID 38 (W): 0.506 0.291 0.765 0.953 0.262 -0.371 RESID 39 (E): -2.742 -0.039 -1.003 0.108 0.139 -0.193 RESID 40 (R): 0.434 -1.058 -0.116 -1.305 0.801 0.005 RESID 41 (P): ----- -0.196 -0.150 -0.065 0.098 ----- RESID 42 (S): 2.222 -0.144 -0.052 -0.072 -0.789 0.165 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 36 Average Difference: -0.185 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 43 Average Difference: -0.020 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 38 Average Difference: -0.067 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 41 Average Difference: -0.112 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 39 Average Difference: -0.210 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 36 Average Difference: -0.098 +/- 0.361 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.677 -0.314 RESID 2 (L): C 177.746 177.746 176.735 1.011 RESID 2 (L): CA 55.603 55.603 55.095 0.508 RESID 2 (L): CB 42.291 42.291 43.946 -1.655 RESID 3 (E): N 121.500 121.500 120.713 0.787 RESID 3 (E): HA 4.246 4.246 4.095 0.151 RESID 3 (E): C 176.318 176.318 175.615 0.703 RESID 3 (E): CA 57.142 57.142 57.249 -0.107 RESID 3 (E): CB 29.710 29.710 29.490 0.220 RESID 3 (E): H 8.898 8.898 8.573 0.325 RESID 4 (H): N 120.262 120.262 117.895 2.367 RESID 4 (H): HA 4.632 4.632 4.467 0.165 RESID 4 (H): C 175.449 175.449 174.412 1.037 RESID 4 (H): CA 56.614 56.614 57.245 -0.631 RESID 4 (H): CB 30.860 30.860 30.571 0.289 RESID 4 (H): H 8.307 8.307 8.087 0.220 RESID 5 (M): N 122.219 122.219 115.825 6.394 RESID 5 (M): HA 4.473 4.473 4.646 -0.173 RESID 5 (M): C 175.854 175.854 173.557 2.297 RESID 5 (M): CA 55.366 55.366 54.823 0.543 RESID 5 (M): CB 32.921 32.921 34.456 -1.535 RESID 5 (M): H 8.241 8.241 7.134 1.107 RESID 6 (A): N 125.321 125.321 121.627 3.694 RESID 6 (A): HA 4.318 4.318 4.619 -0.301 RESID 6 (A): C 177.612 177.612 176.797 0.815 RESID 6 (A): CA 52.695 52.695 51.765 0.930 RESID 6 (A): CB 19.305 19.305 21.592 -2.287 RESID 6 (A): H 8.388 8.388 8.252 0.136 RESID 7 (D): N 119.856 119.856 120.277 -0.421 RESID 7 (D): HA 4.598 4.598 4.361 0.237 RESID 7 (D): C 176.539 176.539 177.840 -1.301 RESID 7 (D): CA 54.582 54.582 56.679 -2.097 RESID 7 (D): CB 41.228 41.228 40.876 0.352 RESID 7 (D): H 8.389 8.389 8.832 -0.443 RESID 8 (E): N 121.214 121.214 119.313 1.901 RESID 8 (E): HA 4.283 4.283 4.018 0.265 RESID 8 (E): C 176.568 176.568 177.562 -0.994 RESID 8 (E): CA 56.778 56.778 58.498 -1.720 RESID 8 (E): CB 30.375 30.375 29.303 1.072 RESID 8 (E): H 8.418 8.418 8.441 -0.023 RESID 9 (E): N 122.013 122.013 116.714 5.299 RESID 9 (E): HA 4.263 4.263 4.164 0.099 RESID 9 (E): C 176.229 176.229 176.793 -0.564 RESID 9 (E): CA 56.476 56.476 56.724 -0.248 RESID 9 (E): CB 30.398 30.398 29.461 0.937 RESID 9 (E): H 8.432 8.432 7.515 0.917 RESID 10 (K): N 123.906 123.906 120.943 2.963 RESID 10 (K): HA 4.322 4.322 4.283 0.039 RESID 10 (K): C 176.291 176.291 176.328 -0.037 RESID 10 (K): CA 56.395 56.395 54.940 1.455 RESID 10 (K): CB 32.633 32.633 31.144 1.489 RESID 10 (K): H 8.355 8.355 7.604 0.751 RESID 11 (L): N 125.459 125.459 126.124 -0.665 RESID 11 (L): HA 4.702 4.702 4.066 0.636 RESID 11 (L): C 174.150 174.150 175.931 -1.781 RESID 11 (L): CA 52.658 52.658 53.496 -0.838 RESID 11 (L): CB 42.450 42.450 40.419 2.031 RESID 11 (L): H 8.640 8.640 7.799 0.841 RESID 12 (P): HA 4.884 4.884 4.631 0.253 RESID 12 (P): CA 61.546 61.546 61.348 0.198 RESID 12 (P): CB 29.864 29.864 30.930 -1.066 RESID 13 (P): HA 4.388 4.388 4.271 0.117 RESID 13 (P): C 177.111 177.111 177.415 -0.304 RESID 13 (P): CA 64.395 64.395 64.105 0.290 RESID 13 (P): CB 32.017 32.017 31.343 0.674 RESID 14 (G): N 111.924 111.924 110.512 1.412 RESID 14 (G): C 172.870 172.870 173.647 -0.777 RESID 14 (G): CA 45.003 45.003 44.501 0.502 RESID 14 (G): H 8.807 8.807 8.690 0.117 RESID 15 (W): N 117.136 117.136 121.373 -4.237 RESID 15 (W): HA 5.326 5.326 5.286 0.040 RESID 15 (W): C 176.588 176.588 176.526 0.062 RESID 15 (W): CA 57.191 57.191 57.134 0.057 RESID 15 (W): CB 32.599 32.599 30.581 2.018 RESID 15 (W): H 7.409 7.409 7.840 -0.431 RESID 16 (E): N 120.872 120.872 122.186 -1.314 RESID 16 (E): HA 4.875 4.875 4.812 0.063 RESID 16 (E): C 174.090 174.090 175.138 -1.048 RESID 16 (E): CA 54.801 54.801 55.066 -0.265 RESID 16 (E): CB 34.718 34.718 34.294 0.424 RESID 16 (E): H 9.858 9.858 9.224 0.634 RESID 17 (K): N 125.521 125.521 126.531 -1.010 RESID 17 (K): HA 4.453 4.453 4.748 -0.295 RESID 17 (K): C 175.474 175.474 176.213 -0.739 RESID 17 (K): CA 56.241 56.241 56.934 -0.693 RESID 17 (K): CB 33.977 33.977 33.252 0.725 RESID 17 (K): H 8.980 8.980 8.790 0.190 RESID 18 (R): N 127.083 127.083 125.163 1.920 RESID 18 (R): HA 4.453 4.453 4.615 -0.162 RESID 18 (R): C 173.135 173.135 173.835 -0.700 RESID 18 (R): CA 54.612 54.612 53.400 1.212 RESID 18 (R): CB 34.628 34.628 33.642 0.985 RESID 18 (R): H 8.829 8.829 8.799 0.030 RESID 19 (M): N 117.317 117.317 119.524 -2.207 RESID 19 (M): HA 5.027 5.027 5.114 -0.087 RESID 19 (M): C 176.132 176.132 174.809 1.323 RESID 19 (M): CA 54.195 54.195 54.477 -0.282 RESID 19 (M): CB 35.215 35.215 36.487 -1.272 RESID 19 (M): H 8.131 8.131 8.362 -0.231 RESID 20 (E): N 129.506 129.506 124.919 4.587 RESID 20 (E): HA 4.589 4.589 4.578 0.011 RESID 20 (E): C 176.857 176.857 177.105 -0.248 RESID 20 (E): CA 56.589 56.589 56.492 0.097 RESID 20 (E): CB 30.159 30.159 30.893 -0.734 RESID 20 (E): H 9.531 9.531 9.045 0.486 RESID 21 (R): N 129.016 129.016 127.148 1.868 RESID 21 (R): HA 3.993 3.993 4.224 -0.231 RESID 21 (R): CA 59.608 59.608 58.595 1.013 RESID 21 (R): CB 30.092 30.092 30.107 -0.015 RESID 21 (R): H 8.991 8.991 8.906 0.085 RESID 22 (S): HA 4.244 4.244 4.359 -0.115 RESID 22 (S): CA 61.081 61.081 60.404 0.677 RESID 22 (S): CB 62.480 62.480 63.449 -0.969 RESID 23 (S): N 114.105 114.105 113.108 0.997 RESID 23 (S): HA 4.628 4.628 4.661 -0.033 RESID 23 (S): C 176.288 176.288 173.720 2.568 RESID 23 (S): CA 58.442 58.442 58.390 0.052 RESID 23 (S): CB 65.782 65.782 66.332 -0.550 RESID 23 (S): H 7.884 7.884 7.469 0.415 RESID 24 (G): N 113.237 113.237 111.449 1.788 RESID 24 (G): C 173.669 173.669 173.529 0.140 RESID 24 (G): CA 46.148 46.148 45.721 0.427 RESID 24 (G): H 8.434 8.434 8.382 0.052 RESID 25 (R): N 120.269 120.269 120.616 -0.347 RESID 25 (R): HA 4.405 4.405 4.804 -0.399 RESID 25 (R): C 175.948 175.948 175.477 0.471 RESID 25 (R): CA 56.885 56.885 54.315 2.570 RESID 25 (R): CB 32.720 32.720 33.192 -0.472 RESID 25 (R): H 8.058 8.058 7.721 0.337 RESID 26 (V): N 124.651 124.651 128.180 -3.529 RESID 26 (V): HA 4.742 4.742 4.539 0.203 RESID 26 (V): C 175.406 175.406 175.644 -0.238 RESID 26 (V): CA 62.166 62.166 63.565 -1.399 RESID 26 (V): CB 33.116 33.116 32.199 0.917 RESID 26 (V): H 8.508 8.508 8.821 -0.313 RESID 27 (Y): N 121.966 121.966 121.766 0.200 RESID 27 (Y): HA 4.882 4.882 4.585 0.297 RESID 27 (Y): C 170.726 170.726 172.244 -1.518 RESID 27 (Y): CA 55.455 55.455 55.746 -0.291 RESID 27 (Y): CB 39.688 39.688 39.234 0.454 RESID 27 (Y): H 8.664 8.664 8.521 0.143 RESID 28 (Y): N 116.945 116.945 116.928 0.017 RESID 28 (Y): HA 5.271 5.271 5.304 -0.033 RESID 28 (Y): C 174.230 174.230 174.631 -0.401 RESID 28 (Y): CA 57.206 57.206 56.017 1.190 RESID 28 (Y): CB 41.348 41.348 41.286 0.062 RESID 28 (Y): H 9.005 9.005 9.053 -0.048 RESID 29 (F): N 124.745 124.745 123.148 1.597 RESID 29 (F): HA 5.609 5.609 5.195 0.414 RESID 29 (F): C 172.658 172.658 173.464 -0.806 RESID 29 (F): CA 56.012 56.012 56.250 -0.238 RESID 29 (F): CB 44.437 44.437 43.424 1.013 RESID 29 (F): H 9.452 9.452 9.590 -0.138 RESID 30 (N): N 128.963 128.963 126.191 2.772 RESID 30 (N): HA 4.446 4.446 4.554 -0.108 RESID 30 (N): C 174.664 174.664 175.880 -1.216 RESID 30 (N): CA 50.619 50.619 50.592 0.027 RESID 30 (N): CB 38.173 38.173 37.608 0.565 RESID 30 (N): H 8.122 8.122 7.956 0.166 RESID 31 (H): N 121.463 121.463 125.319 -3.856 RESID 31 (H): HA 4.118 4.118 4.775 -0.657 RESID 31 (H): C 176.235 176.235 176.300 -0.065 RESID 31 (H): CA 57.859 57.859 57.880 -0.021 RESID 31 (H): CB 30.471 30.471 29.842 0.629 RESID 31 (H): H 8.207 8.207 9.172 -0.965 RESID 32 (I): N 121.544 121.544 120.733 0.811 RESID 32 (I): HA 3.861 3.861 3.783 0.078 RESID 32 (I): C 178.224 178.224 177.415 0.809 RESID 32 (I): CA 63.411 63.411 63.888 -0.477 RESID 32 (I): CB 37.198 37.198 38.258 -1.060 RESID 32 (I): H 8.264 8.264 8.142 0.122 RESID 33 (T): N 107.975 107.975 112.213 -4.238 RESID 33 (T): HA 4.119 4.119 4.250 -0.131 RESID 33 (T): C 176.113 176.113 174.284 1.829 RESID 33 (T): CA 61.307 61.307 61.018 0.289 RESID 33 (T): CB 70.083 70.083 69.366 0.717 RESID 33 (T): H 7.434 7.434 7.331 0.103 RESID 34 (N): N 118.294 118.294 118.012 0.282 RESID 34 (N): HA 4.122 4.122 4.183 -0.061 RESID 34 (N): C 173.358 173.358 173.430 -0.072 RESID 34 (N): CA 55.048 55.048 54.027 1.021 RESID 34 (N): CB 37.600 37.600 37.311 0.289 RESID 34 (N): H 8.094 8.094 7.923 0.171 RESID 35 (A): N 121.778 121.778 121.874 -0.096 RESID 35 (A): HA 4.453 4.453 4.472 -0.019 RESID 35 (A): C 175.421 175.421 174.984 0.437 RESID 35 (A): CA 52.057 52.057 50.864 1.193 RESID 35 (A): CB 20.874 20.874 21.926 -1.052 RESID 35 (A): H 7.132 7.132 7.535 -0.403 RESID 36 (S): N 112.243 112.243 113.300 -1.057 RESID 36 (S): HA 6.027 6.027 5.047 0.980 RESID 36 (S): C 174.068 174.068 173.371 0.697 RESID 36 (S): CA 56.932 56.932 58.058 -1.126 RESID 36 (S): CB 66.691 66.691 65.044 1.647 RESID 36 (S): H 8.293 8.293 8.216 0.077 RESID 37 (Q): N 116.909 116.909 122.351 -5.442 RESID 37 (Q): HA 4.862 4.862 4.606 0.256 RESID 37 (Q): C 174.646 174.646 174.637 0.009 RESID 37 (Q): CA 54.778 54.778 55.289 -0.511 RESID 37 (Q): CB 32.052 32.052 32.502 -0.450 RESID 37 (Q): H 9.371 9.371 9.177 0.194 RESID 38 (W): N 120.433 120.433 119.930 0.503 RESID 38 (W): HA 4.985 4.985 4.706 0.279 RESID 38 (W): C 177.071 177.071 176.951 0.120 RESID 38 (W): CA 58.818 58.818 57.882 0.936 RESID 38 (W): CB 30.624 30.624 30.190 0.434 RESID 38 (W): H 8.547 8.547 8.909 -0.362 RESID 39 (E): N 117.074 117.074 119.461 -2.387 RESID 39 (E): HA 4.451 4.451 4.486 -0.035 RESID 39 (E): C 175.702 175.702 176.478 -0.776 RESID 39 (E): CA 55.792 55.792 56.201 -0.409 RESID 39 (E): CB 30.331 30.331 30.266 0.065 RESID 39 (E): H 8.065 8.065 8.275 -0.210 RESID 40 (R): N 125.177 125.177 123.365 1.812 RESID 40 (R): HA 2.664 2.664 3.918 -1.254 RESID 40 (R): C 174.604 174.604 174.868 -0.264 RESID 40 (R): CA 54.215 54.215 55.620 -1.405 RESID 40 (R): CB 30.063 30.063 29.442 0.621 RESID 40 (R): H 8.549 8.549 8.558 -0.009 RESID 41 (P): HA 3.931 3.931 4.065 -0.134 RESID 41 (P): C 175.431 175.431 175.403 0.028 RESID 41 (P): CA 61.969 61.969 61.725 0.244 RESID 41 (P): CB 31.362 31.362 31.129 0.233 RESID 42 (S): N 115.527 115.527 112.767 2.760 RESID 42 (S): HA 4.321 4.321 4.445 -0.124 RESID 42 (S): C 173.826 173.826 175.040 -1.214 RESID 42 (S): CA 57.886 57.886 57.247 0.639 RESID 42 (S): CB 64.524 64.524 64.160 0.364 RESID 42 (S): H 8.201 8.201 7.898 0.303 N HA C CA CB H RESID 3 (E): 0.787 0.151 0.703 -0.107 0.220 0.325 RESID 4 (H): 2.367 0.165 1.037 -0.631 0.289 0.220 RESID 5 (M): 6.394 -0.173 2.297 0.543 -1.535 1.107 RESID 6 (A): 3.694 -0.301 0.815 0.930 -2.287 0.136 RESID 7 (D): -0.421 0.237 -1.301 -2.097 0.352 -0.443 RESID 8 (E): 1.901 0.265 -0.994 -1.720 1.072 -0.023 RESID 9 (E): 5.299 0.099 -0.564 -0.248 0.937 0.917 RESID 10 (K): 2.963 0.039 -0.037 1.455 1.489 0.751 RESID 11 (L): -0.665 0.636 -1.781 -0.838 2.031 0.841 RESID 12 (P): ----- 0.253 ----- 0.198 -1.066 ----- RESID 13 (P): ----- 0.117 -0.304 0.290 0.674 ----- RESID 14 (G): 1.412 ----- -0.777 0.502 ----- 0.117 RESID 15 (W): -4.237 0.040 0.062 0.057 2.018 -0.431 RESID 16 (E): -1.314 0.063 -1.048 -0.265 0.424 0.634 RESID 17 (K): -1.010 -0.295 -0.739 -0.693 0.725 0.190 RESID 18 (R): 1.920 -0.162 -0.700 1.212 0.985 0.030 RESID 19 (M): -2.207 -0.087 1.323 -0.282 -1.272 -0.231 RESID 20 (E): 4.587 0.011 -0.248 0.097 -0.734 0.486 RESID 21 (R): 1.868 -0.231 ----- 1.013 -0.015 0.085 RESID 22 (S): ----- -0.115 ----- 0.677 -0.969 ----- RESID 23 (S): 0.997 -0.033 2.568 0.052 -0.550 0.415 RESID 24 (G): 1.788 ----- 0.140 0.427 ----- 0.052 RESID 25 (R): -0.347 -0.399 0.471 2.570 -0.472 0.337 RESID 26 (V): -3.529 0.203 -0.238 -1.399 0.917 -0.313 RESID 27 (Y): 0.200 0.297 -1.518 -0.291 0.454 0.143 RESID 28 (Y): 0.017 -0.033 -0.401 1.190 0.062 -0.048 RESID 29 (F): 1.597 0.414 -0.806 -0.238 1.013 -0.138 RESID 30 (N): 2.772 -0.108 -1.216 0.027 0.565 0.166 RESID 31 (H): -3.856 -0.657 -0.065 -0.021 0.629 -0.965 RESID 32 (I): 0.811 0.078 0.809 -0.477 -1.060 0.122 RESID 33 (T): -4.238 -0.131 1.829 0.289 0.717 0.103 RESID 34 (N): 0.282 -0.061 -0.072 1.021 0.289 0.171 RESID 35 (A): -0.096 -0.019 0.437 1.193 -1.052 -0.403 RESID 36 (S): -1.057 0.980 0.697 -1.126 1.647 0.077 RESID 37 (Q): -5.442 0.256 0.009 -0.511 -0.450 0.194 RESID 38 (W): 0.503 0.279 0.120 0.936 0.434 -0.362 RESID 39 (E): -2.387 -0.035 -0.776 -0.409 0.065 -0.210 RESID 40 (R): 1.812 -1.254 -0.264 -1.405 0.621 -0.009 RESID 41 (P): ----- -0.134 0.028 0.244 0.233 ----- RESID 42 (S): 2.760 -0.124 -1.214 0.639 0.364 0.303 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 36 Average Difference: -0.442 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 43 Average Difference: -0.039 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 38 Average Difference: 0.019 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 41 Average Difference: -0.081 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 39 Average Difference: -0.157 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 36 Average Difference: -0.121 +/- 0.415 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.663 -0.300 RESID 2 (L): C 177.746 177.746 176.608 1.138 RESID 2 (L): CA 55.603 55.603 54.624 0.979 RESID 2 (L): CB 42.291 42.291 41.274 1.017 RESID 3 (E): N 121.500 121.500 123.144 -1.644 RESID 3 (E): HA 4.246 4.246 4.273 -0.027 RESID 3 (E): C 176.318 176.318 175.987 0.331 RESID 3 (E): CA 57.142 57.142 56.717 0.425 RESID 3 (E): CB 29.710 29.710 30.489 -0.779 RESID 3 (E): H 8.898 8.898 8.622 0.276 RESID 4 (H): N 120.262 120.262 121.602 -1.340 RESID 4 (H): HA 4.632 4.632 4.860 -0.228 RESID 4 (H): C 175.449 175.449 173.802 1.647 RESID 4 (H): CA 56.614 56.614 55.932 0.682 RESID 4 (H): CB 30.860 30.860 29.299 1.561 RESID 4 (H): H 8.307 8.307 8.649 -0.342 RESID 5 (M): N 122.219 122.219 122.475 -0.256 RESID 5 (M): HA 4.473 4.473 4.489 -0.016 RESID 5 (M): C 175.854 175.854 174.220 1.634 RESID 5 (M): CA 55.366 55.366 54.996 0.370 RESID 5 (M): CB 32.921 32.921 33.943 -1.022 RESID 5 (M): H 8.241 8.241 8.098 0.143 RESID 6 (A): N 125.321 125.321 127.700 -2.379 RESID 6 (A): HA 4.318 4.318 4.661 -0.343 RESID 6 (A): C 177.612 177.612 175.314 2.298 RESID 6 (A): CA 52.695 52.695 51.671 1.024 RESID 6 (A): CB 19.305 19.305 21.931 -2.626 RESID 6 (A): H 8.388 8.388 8.175 0.213 RESID 7 (D): N 119.856 119.856 119.278 0.578 RESID 7 (D): HA 4.598 4.598 4.540 0.058 RESID 7 (D): C 176.539 176.539 176.905 -0.366 RESID 7 (D): CA 54.582 54.582 54.943 -0.361 RESID 7 (D): CB 41.228 41.228 41.472 -0.244 RESID 7 (D): H 8.389 8.389 8.780 -0.391 RESID 8 (E): N 121.214 121.214 119.043 2.171 RESID 8 (E): HA 4.283 4.283 4.081 0.202 RESID 8 (E): C 176.568 176.568 176.517 0.051 RESID 8 (E): CA 56.778 56.778 58.288 -1.510 RESID 8 (E): CB 30.375 30.375 29.200 1.175 RESID 8 (E): H 8.418 8.418 8.398 0.020 RESID 9 (E): N 122.013 122.013 117.547 4.466 RESID 9 (E): HA 4.263 4.263 4.440 -0.177 RESID 9 (E): C 176.229 176.229 175.825 0.404 RESID 9 (E): CA 56.476 56.476 56.239 0.237 RESID 9 (E): CB 30.398 30.398 30.007 0.391 RESID 9 (E): H 8.432 8.432 7.948 0.484 RESID 10 (K): N 123.906 123.906 120.403 3.503 RESID 10 (K): HA 4.322 4.322 4.453 -0.131 RESID 10 (K): C 176.291 176.291 174.910 1.381 RESID 10 (K): CA 56.395 56.395 55.533 0.862 RESID 10 (K): CB 32.633 32.633 32.876 -0.242 RESID 10 (K): H 8.355 8.355 7.858 0.497 RESID 11 (L): N 125.459 125.459 122.721 2.738 RESID 11 (L): HA 4.702 4.702 4.094 0.608 RESID 11 (L): C 174.150 174.150 176.438 -2.288 RESID 11 (L): CA 52.658 52.658 53.936 -1.278 RESID 11 (L): CB 42.450 42.450 40.409 2.041 RESID 11 (L): H 8.640 8.640 8.081 0.559 RESID 12 (P): HA 4.884 4.884 4.649 0.235 RESID 12 (P): CA 61.546 61.546 61.309 0.236 RESID 12 (P): CB 29.864 29.864 30.854 -0.990 RESID 13 (P): HA 4.388 4.388 4.325 0.063 RESID 13 (P): C 177.111 177.111 177.732 -0.621 RESID 13 (P): CA 64.395 64.395 64.062 0.332 RESID 13 (P): CB 32.017 32.017 31.515 0.502 RESID 14 (G): N 111.924 111.924 110.707 1.217 RESID 14 (G): C 172.870 172.870 173.770 -0.900 RESID 14 (G): CA 45.003 45.003 44.696 0.307 RESID 14 (G): H 8.807 8.807 8.765 0.042 RESID 15 (W): N 117.136 117.136 120.937 -3.801 RESID 15 (W): HA 5.326 5.326 5.181 0.145 RESID 15 (W): C 176.588 176.588 176.636 -0.048 RESID 15 (W): CA 57.191 57.191 57.043 0.148 RESID 15 (W): CB 32.599 32.599 30.608 1.991 RESID 15 (W): H 7.409 7.409 7.798 -0.389 RESID 16 (E): N 120.872 120.872 121.337 -0.465 RESID 16 (E): HA 4.875 4.875 4.785 0.090 RESID 16 (E): C 174.090 174.090 175.180 -1.090 RESID 16 (E): CA 54.801 54.801 55.357 -0.556 RESID 16 (E): CB 34.718 34.718 33.952 0.766 RESID 16 (E): H 9.858 9.858 9.126 0.732 RESID 17 (K): N 125.521 125.521 127.217 -1.696 RESID 17 (K): HA 4.453 4.453 4.642 -0.189 RESID 17 (K): C 175.474 175.474 176.137 -0.663 RESID 17 (K): CA 56.241 56.241 57.046 -0.805 RESID 17 (K): CB 33.977 33.977 33.014 0.963 RESID 17 (K): H 8.980 8.980 8.808 0.172 RESID 18 (R): N 127.083 127.083 125.146 1.937 RESID 18 (R): HA 4.453 4.453 4.635 -0.182 RESID 18 (R): C 173.135 173.135 173.695 -0.560 RESID 18 (R): CA 54.612 54.612 53.776 0.836 RESID 18 (R): CB 34.628 34.628 34.322 0.306 RESID 18 (R): H 8.829 8.829 8.688 0.141 RESID 19 (M): N 117.317 117.317 119.794 -2.477 RESID 19 (M): HA 5.027 5.027 5.270 -0.243 RESID 19 (M): C 176.132 176.132 175.005 1.127 RESID 19 (M): CA 54.195 54.195 54.319 -0.124 RESID 19 (M): CB 35.215 35.215 36.807 -1.592 RESID 19 (M): H 8.131 8.131 8.462 -0.331 RESID 20 (E): N 129.506 129.506 125.162 4.344 RESID 20 (E): HA 4.589 4.589 4.428 0.161 RESID 20 (E): C 176.857 176.857 177.307 -0.450 RESID 20 (E): CA 56.589 56.589 56.791 -0.202 RESID 20 (E): CB 30.159 30.159 29.994 0.165 RESID 20 (E): H 9.531 9.531 9.086 0.445 RESID 21 (R): N 129.016 129.016 127.239 1.777 RESID 21 (R): HA 3.993 3.993 4.029 -0.036 RESID 21 (R): CA 59.608 59.608 58.708 0.900 RESID 21 (R): CB 30.092 30.092 29.861 0.231 RESID 21 (R): H 8.991 8.991 8.795 0.196 RESID 22 (S): HA 4.244 4.244 4.303 -0.059 RESID 22 (S): CA 61.081 61.081 60.314 0.767 RESID 22 (S): CB 62.480 62.480 63.382 -0.902 RESID 23 (S): N 114.105 114.105 113.291 0.814 RESID 23 (S): HA 4.628 4.628 4.559 0.069 RESID 23 (S): C 176.288 176.288 174.193 2.095 RESID 23 (S): CA 58.442 58.442 58.583 -0.140 RESID 23 (S): CB 65.782 65.782 65.818 -0.036 RESID 23 (S): H 7.884 7.884 7.946 -0.062 RESID 24 (G): N 113.237 113.237 111.165 2.072 RESID 24 (G): C 173.669 173.669 172.986 0.683 RESID 24 (G): CA 46.148 46.148 44.922 1.226 RESID 24 (G): H 8.434 8.434 8.195 0.239 RESID 25 (R): N 120.269 120.269 120.803 -0.534 RESID 25 (R): HA 4.405 4.405 4.801 -0.396 RESID 25 (R): C 175.948 175.948 175.359 0.589 RESID 25 (R): CA 56.885 56.885 54.177 2.708 RESID 25 (R): CB 32.720 32.720 32.579 0.141 RESID 25 (R): H 8.058 8.058 7.766 0.292 RESID 26 (V): N 124.651 124.651 127.169 -2.518 RESID 26 (V): HA 4.742 4.742 4.840 -0.098 RESID 26 (V): C 175.406 175.406 175.995 -0.589 RESID 26 (V): CA 62.166 62.166 62.079 0.087 RESID 26 (V): CB 33.116 33.116 32.071 1.045 RESID 26 (V): H 8.508 8.508 8.719 -0.211 RESID 27 (Y): N 121.966 121.966 120.734 1.232 RESID 27 (Y): HA 4.882 4.882 4.543 0.339 RESID 27 (Y): C 170.726 170.726 172.128 -1.402 RESID 27 (Y): CA 55.455 55.455 55.938 -0.483 RESID 27 (Y): CB 39.688 39.688 38.902 0.786 RESID 27 (Y): H 8.664 8.664 8.847 -0.183 RESID 28 (Y): N 116.945 116.945 116.541 0.404 RESID 28 (Y): HA 5.271 5.271 5.163 0.108 RESID 28 (Y): C 174.230 174.230 174.495 -0.265 RESID 28 (Y): CA 57.206 57.206 56.043 1.163 RESID 28 (Y): CB 41.348 41.348 41.555 -0.207 RESID 28 (Y): H 9.005 9.005 8.927 0.078 RESID 29 (F): N 124.745 124.745 122.817 1.928 RESID 29 (F): HA 5.609 5.609 5.144 0.465 RESID 29 (F): C 172.658 172.658 173.457 -0.799 RESID 29 (F): CA 56.012 56.012 56.336 -0.324 RESID 29 (F): CB 44.437 44.437 43.378 1.059 RESID 29 (F): H 9.452 9.452 9.521 -0.069 RESID 30 (N): N 128.963 128.963 126.324 2.639 RESID 30 (N): HA 4.446 4.446 4.545 -0.099 RESID 30 (N): C 174.664 174.664 175.699 -1.035 RESID 30 (N): CA 50.619 50.619 50.657 -0.038 RESID 30 (N): CB 38.173 38.173 37.834 0.339 RESID 30 (N): H 8.122 8.122 7.951 0.171 RESID 31 (H): N 121.463 121.463 125.062 -3.599 RESID 31 (H): HA 4.118 4.118 4.731 -0.613 RESID 31 (H): C 176.235 176.235 176.407 -0.172 RESID 31 (H): CA 57.859 57.859 57.935 -0.076 RESID 31 (H): CB 30.471 30.471 29.861 0.610 RESID 31 (H): H 8.207 8.207 8.902 -0.695 RESID 32 (I): N 121.544 121.544 120.100 1.444 RESID 32 (I): HA 3.861 3.861 3.820 0.041 RESID 32 (I): C 178.224 178.224 177.412 0.812 RESID 32 (I): CA 63.411 63.411 64.008 -0.597 RESID 32 (I): CB 37.198 37.198 38.232 -1.034 RESID 32 (I): H 8.264 8.264 8.066 0.198 RESID 33 (T): N 107.975 107.975 110.615 -2.640 RESID 33 (T): HA 4.119 4.119 4.305 -0.186 RESID 33 (T): C 176.113 176.113 174.109 2.004 RESID 33 (T): CA 61.307 61.307 60.678 0.629 RESID 33 (T): CB 70.083 70.083 69.362 0.721 RESID 33 (T): H 7.434 7.434 7.482 -0.048 RESID 34 (N): N 118.294 118.294 118.381 -0.087 RESID 34 (N): HA 4.122 4.122 4.151 -0.029 RESID 34 (N): C 173.358 173.358 173.788 -0.430 RESID 34 (N): CA 55.048 55.048 54.037 1.011 RESID 34 (N): CB 37.600 37.600 37.417 0.183 RESID 34 (N): H 8.094 8.094 7.845 0.249 RESID 35 (A): N 121.778 121.778 121.417 0.361 RESID 35 (A): HA 4.453 4.453 4.238 0.215 RESID 35 (A): C 175.421 175.421 175.423 -0.002 RESID 35 (A): CA 52.057 52.057 51.498 0.559 RESID 35 (A): CB 20.874 20.874 20.383 0.491 RESID 35 (A): H 7.132 7.132 7.302 -0.170 RESID 36 (S): N 112.243 112.243 112.051 0.192 RESID 36 (S): HA 6.027 6.027 5.091 0.936 RESID 36 (S): C 174.068 174.068 173.442 0.626 RESID 36 (S): CA 56.932 56.932 57.716 -0.784 RESID 36 (S): CB 66.691 66.691 65.683 1.008 RESID 36 (S): H 8.293 8.293 8.151 0.142 RESID 37 (Q): N 116.909 116.909 120.671 -3.762 RESID 37 (Q): HA 4.862 4.862 4.591 0.271 RESID 37 (Q): C 174.646 174.646 174.478 0.168 RESID 37 (Q): CA 54.778 54.778 55.474 -0.696 RESID 37 (Q): CB 32.052 32.052 32.674 -0.622 RESID 37 (Q): H 9.371 9.371 9.138 0.233 RESID 38 (W): N 120.433 120.433 119.658 0.775 RESID 38 (W): HA 4.985 4.985 4.628 0.357 RESID 38 (W): C 177.071 177.071 176.070 1.001 RESID 38 (W): CA 58.818 58.818 58.310 0.508 RESID 38 (W): CB 30.624 30.624 30.231 0.393 RESID 38 (W): H 8.547 8.547 8.840 -0.293 RESID 39 (E): N 117.074 117.074 119.809 -2.735 RESID 39 (E): HA 4.451 4.451 4.482 -0.031 RESID 39 (E): C 175.702 175.702 176.381 -0.679 RESID 39 (E): CA 55.792 55.792 55.515 0.277 RESID 39 (E): CB 30.331 30.331 30.210 0.121 RESID 39 (E): H 8.065 8.065 8.010 0.055 RESID 40 (R): N 125.177 125.177 122.983 2.194 RESID 40 (R): HA 2.664 2.664 3.864 -1.200 RESID 40 (R): C 174.604 174.604 174.796 -0.192 RESID 40 (R): CA 54.215 54.215 55.040 -0.825 RESID 40 (R): CB 30.063 30.063 29.555 0.508 RESID 40 (R): H 8.549 8.549 8.561 -0.012 RESID 41 (P): HA 3.931 3.931 3.983 -0.052 RESID 41 (P): C 175.431 175.431 175.872 -0.441 RESID 41 (P): CA 61.969 61.969 61.805 0.164 RESID 41 (P): CB 31.362 31.362 31.441 -0.079 RESID 42 (S): N 115.527 115.527 114.715 0.812 RESID 42 (S): HA 4.321 4.321 4.376 -0.055 RESID 42 (S): C 173.826 173.826 174.064 -0.238 RESID 42 (S): CA 57.886 57.886 58.355 -0.468 RESID 42 (S): CB 64.524 64.524 62.866 1.658 RESID 42 (S): H 8.201 8.201 8.094 0.107 N HA C CA CB H RESID 3 (E): -1.644 -0.027 0.331 0.425 -0.779 0.276 RESID 4 (H): -1.340 -0.228 1.647 0.682 1.561 -0.342 RESID 5 (M): -0.256 -0.016 1.634 0.370 -1.022 0.143 RESID 6 (A): -2.379 -0.343 2.298 1.024 -2.626 0.213 RESID 7 (D): 0.578 0.058 -0.366 -0.361 -0.244 -0.391 RESID 8 (E): 2.171 0.202 0.051 -1.510 1.175 0.020 RESID 9 (E): 4.466 -0.177 0.404 0.237 0.391 0.484 RESID 10 (K): 3.503 -0.131 1.381 0.862 -0.242 0.497 RESID 11 (L): 2.738 0.608 -2.288 -1.278 2.041 0.559 RESID 12 (P): ----- 0.235 ----- 0.236 -0.990 ----- RESID 13 (P): ----- 0.063 -0.621 0.332 0.502 ----- RESID 14 (G): 1.217 ----- -0.900 0.307 ----- 0.042 RESID 15 (W): -3.801 0.145 -0.048 0.148 1.991 -0.389 RESID 16 (E): -0.465 0.090 -1.090 -0.556 0.766 0.732 RESID 17 (K): -1.696 -0.189 -0.663 -0.805 0.963 0.172 RESID 18 (R): 1.937 -0.182 -0.560 0.836 0.306 0.141 RESID 19 (M): -2.477 -0.243 1.127 -0.124 -1.592 -0.331 RESID 20 (E): 4.344 0.161 -0.450 -0.202 0.165 0.445 RESID 21 (R): 1.777 -0.036 ----- 0.900 0.231 0.196 RESID 22 (S): ----- -0.059 ----- 0.767 -0.902 ----- RESID 23 (S): 0.814 0.069 2.095 -0.140 -0.036 -0.062 RESID 24 (G): 2.072 ----- 0.683 1.226 ----- 0.239 RESID 25 (R): -0.534 -0.396 0.589 2.708 0.141 0.292 RESID 26 (V): -2.518 -0.098 -0.589 0.087 1.045 -0.211 RESID 27 (Y): 1.232 0.339 -1.402 -0.483 0.786 -0.183 RESID 28 (Y): 0.404 0.108 -0.265 1.163 -0.207 0.078 RESID 29 (F): 1.928 0.465 -0.799 -0.324 1.059 -0.069 RESID 30 (N): 2.639 -0.099 -1.035 -0.038 0.339 0.171 RESID 31 (H): -3.599 -0.613 -0.172 -0.076 0.610 -0.695 RESID 32 (I): 1.444 0.041 0.812 -0.597 -1.034 0.198 RESID 33 (T): -2.640 -0.186 2.004 0.629 0.721 -0.048 RESID 34 (N): -0.087 -0.029 -0.430 1.011 0.183 0.249 RESID 35 (A): 0.361 0.215 -0.002 0.559 0.491 -0.170 RESID 36 (S): 0.192 0.936 0.626 -0.784 1.008 0.142 RESID 37 (Q): -3.762 0.271 0.168 -0.696 -0.622 0.233 RESID 38 (W): 0.775 0.357 1.001 0.508 0.393 -0.293 RESID 39 (E): -2.735 -0.031 -0.679 0.277 0.121 0.055 RESID 40 (R): 2.194 -1.200 -0.192 -0.825 0.508 -0.012 RESID 41 (P): ----- -0.052 -0.441 0.164 -0.079 ----- RESID 42 (S): 0.812 -0.055 -0.238 -0.468 1.658 0.107 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 36 Average Difference: -0.213 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 43 Average Difference: -0.027 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 38 Average Difference: -0.125 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 41 Average Difference: -0.175 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 39 Average Difference: -0.251 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 36 Average Difference: -0.069 +/- 0.301 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.481 -0.118 RESID 2 (L): C 177.746 177.746 176.943 0.803 RESID 2 (L): CA 55.603 55.603 55.484 0.119 RESID 2 (L): CB 42.291 42.291 42.660 -0.369 RESID 3 (E): N 121.500 121.500 118.110 3.390 RESID 3 (E): HA 4.246 4.246 4.261 -0.015 RESID 3 (E): C 176.318 176.318 175.199 1.119 RESID 3 (E): CA 57.142 57.142 56.094 1.048 RESID 3 (E): CB 29.710 29.710 30.154 -0.444 RESID 3 (E): H 8.898 8.898 8.666 0.232 RESID 4 (H): N 120.262 120.262 119.131 1.131 RESID 4 (H): HA 4.632 4.632 4.734 -0.102 RESID 4 (H): C 175.449 175.449 174.889 0.560 RESID 4 (H): CA 56.614 56.614 55.286 1.328 RESID 4 (H): CB 30.860 30.860 30.727 0.133 RESID 4 (H): H 8.307 8.307 8.163 0.144 RESID 5 (M): N 122.219 122.219 122.348 -0.129 RESID 5 (M): HA 4.473 4.473 4.545 -0.072 RESID 5 (M): C 175.854 175.854 176.336 -0.482 RESID 5 (M): CA 55.366 55.366 54.580 0.787 RESID 5 (M): CB 32.921 32.921 33.000 -0.079 RESID 5 (M): H 8.241 8.241 8.731 -0.490 RESID 6 (A): N 125.321 125.321 123.362 1.959 RESID 6 (A): HA 4.318 4.318 4.601 -0.283 RESID 6 (A): C 177.612 177.612 176.088 1.524 RESID 6 (A): CA 52.695 52.695 51.646 1.049 RESID 6 (A): CB 19.305 19.305 21.327 -2.022 RESID 6 (A): H 8.388 8.388 8.266 0.122 RESID 7 (D): N 119.856 119.856 121.734 -1.878 RESID 7 (D): HA 4.598 4.598 4.386 0.212 RESID 7 (D): C 176.539 176.539 177.220 -0.681 RESID 7 (D): CA 54.582 54.582 56.149 -1.567 RESID 7 (D): CB 41.228 41.228 40.939 0.289 RESID 7 (D): H 8.389 8.389 8.826 -0.437 RESID 8 (E): N 121.214 121.214 116.880 4.334 RESID 8 (E): HA 4.283 4.283 4.023 0.260 RESID 8 (E): C 176.568 176.568 177.695 -1.127 RESID 8 (E): CA 56.778 56.778 57.896 -1.118 RESID 8 (E): CB 30.375 30.375 28.383 1.992 RESID 8 (E): H 8.418 8.418 8.806 -0.388 RESID 9 (E): N 122.013 122.013 119.774 2.239 RESID 9 (E): HA 4.263 4.263 4.291 -0.028 RESID 9 (E): C 176.229 176.229 176.561 -0.332 RESID 9 (E): CA 56.476 56.476 56.479 -0.003 RESID 9 (E): CB 30.398 30.398 29.724 0.674 RESID 9 (E): H 8.432 8.432 7.780 0.652 RESID 10 (K): N 123.906 123.906 121.000 2.906 RESID 10 (K): HA 4.322 4.322 4.363 -0.041 RESID 10 (K): C 176.291 176.291 176.580 -0.289 RESID 10 (K): CA 56.395 56.395 55.649 0.746 RESID 10 (K): CB 32.633 32.633 32.098 0.535 RESID 10 (K): H 8.355 8.355 7.760 0.595 RESID 11 (L): N 125.459 125.459 127.103 -1.644 RESID 11 (L): HA 4.702 4.702 4.179 0.523 RESID 11 (L): C 174.150 174.150 175.972 -1.822 RESID 11 (L): CA 52.658 52.658 53.195 -0.537 RESID 11 (L): CB 42.450 42.450 40.599 1.851 RESID 11 (L): H 8.640 8.640 8.436 0.204 RESID 12 (P): HA 4.884 4.884 4.692 0.192 RESID 12 (P): CA 61.546 61.546 61.360 0.186 RESID 12 (P): CB 29.864 29.864 30.741 -0.877 RESID 13 (P): HA 4.388 4.388 4.356 0.032 RESID 13 (P): C 177.111 177.111 178.025 -0.914 RESID 13 (P): CA 64.395 64.395 63.892 0.503 RESID 13 (P): CB 32.017 32.017 31.756 0.261 RESID 14 (G): N 111.924 111.924 110.575 1.349 RESID 14 (G): C 172.870 172.870 173.941 -1.071 RESID 14 (G): CA 45.003 45.003 45.249 -0.246 RESID 14 (G): H 8.807 8.807 8.907 -0.100 RESID 15 (W): N 117.136 117.136 120.680 -3.544 RESID 15 (W): HA 5.326 5.326 5.121 0.205 RESID 15 (W): C 176.588 176.588 176.567 0.021 RESID 15 (W): CA 57.191 57.191 57.240 -0.049 RESID 15 (W): CB 32.599 32.599 30.544 2.055 RESID 15 (W): H 7.409 7.409 7.246 0.163 RESID 16 (E): N 120.872 120.872 121.343 -0.471 RESID 16 (E): HA 4.875 4.875 4.775 0.100 RESID 16 (E): C 174.090 174.090 175.090 -1.000 RESID 16 (E): CA 54.801 54.801 55.284 -0.483 RESID 16 (E): CB 34.718 34.718 33.946 0.772 RESID 16 (E): H 9.858 9.858 9.087 0.771 RESID 17 (K): N 125.521 125.521 127.079 -1.558 RESID 17 (K): HA 4.453 4.453 4.660 -0.207 RESID 17 (K): C 175.474 175.474 176.102 -0.628 RESID 17 (K): CA 56.241 56.241 56.875 -0.634 RESID 17 (K): CB 33.977 33.977 33.044 0.933 RESID 17 (K): H 8.980 8.980 8.810 0.170 RESID 18 (R): N 127.083 127.083 125.172 1.911 RESID 18 (R): HA 4.453 4.453 4.631 -0.178 RESID 18 (R): C 173.135 173.135 173.712 -0.577 RESID 18 (R): CA 54.612 54.612 53.725 0.887 RESID 18 (R): CB 34.628 34.628 34.224 0.404 RESID 18 (R): H 8.829 8.829 8.681 0.148 RESID 19 (M): N 117.317 117.317 119.870 -2.553 RESID 19 (M): HA 5.027 5.027 5.197 -0.170 RESID 19 (M): C 176.132 176.132 174.875 1.257 RESID 19 (M): CA 54.195 54.195 54.493 -0.298 RESID 19 (M): CB 35.215 35.215 36.699 -1.484 RESID 19 (M): H 8.131 8.131 8.413 -0.282 RESID 20 (E): N 129.506 129.506 125.758 3.748 RESID 20 (E): HA 4.589 4.589 4.369 0.220 RESID 20 (E): C 176.857 176.857 176.679 0.178 RESID 20 (E): CA 56.589 56.589 56.778 -0.189 RESID 20 (E): CB 30.159 30.159 30.162 -0.003 RESID 20 (E): H 9.531 9.531 9.149 0.382 RESID 21 (R): N 129.016 129.016 127.701 1.315 RESID 21 (R): HA 3.993 3.993 4.079 -0.086 RESID 21 (R): CA 59.608 59.608 58.540 1.068 RESID 21 (R): CB 30.092 30.092 30.137 -0.045 RESID 21 (R): H 8.991 8.991 8.916 0.075 RESID 22 (S): HA 4.244 4.244 4.298 -0.054 RESID 22 (S): CA 61.081 61.081 60.346 0.735 RESID 22 (S): CB 62.480 62.480 63.305 -0.825 RESID 23 (S): N 114.105 114.105 113.237 0.868 RESID 23 (S): HA 4.628 4.628 4.615 0.013 RESID 23 (S): C 176.288 176.288 174.582 1.706 RESID 23 (S): CA 58.442 58.442 58.702 -0.259 RESID 23 (S): CB 65.782 65.782 66.297 -0.515 RESID 23 (S): H 7.884 7.884 7.616 0.268 RESID 24 (G): N 113.237 113.237 111.775 1.462 RESID 24 (G): C 173.669 173.669 172.938 0.731 RESID 24 (G): CA 46.148 46.148 45.176 0.972 RESID 24 (G): H 8.434 8.434 8.384 0.050 RESID 25 (R): N 120.269 120.269 120.130 0.139 RESID 25 (R): HA 4.405 4.405 4.816 -0.411 RESID 25 (R): C 175.948 175.948 175.158 0.790 RESID 25 (R): CA 56.885 56.885 54.316 2.569 RESID 25 (R): CB 32.720 32.720 33.247 -0.527 RESID 25 (R): H 8.058 8.058 7.716 0.342 RESID 26 (V): N 124.651 124.651 126.700 -2.049 RESID 26 (V): HA 4.742 4.742 4.733 0.009 RESID 26 (V): C 175.406 175.406 175.935 -0.529 RESID 26 (V): CA 62.166 62.166 63.123 -0.958 RESID 26 (V): CB 33.116 33.116 32.374 0.742 RESID 26 (V): H 8.508 8.508 8.710 -0.202 RESID 27 (Y): N 121.966 121.966 119.664 2.302 RESID 27 (Y): HA 4.882 4.882 4.491 0.391 RESID 27 (Y): C 170.726 170.726 172.202 -1.476 RESID 27 (Y): CA 55.455 55.455 56.308 -0.853 RESID 27 (Y): CB 39.688 39.688 38.763 0.925 RESID 27 (Y): H 8.664 8.664 8.680 -0.016 RESID 28 (Y): N 116.945 116.945 116.800 0.145 RESID 28 (Y): HA 5.271 5.271 5.253 0.018 RESID 28 (Y): C 174.230 174.230 174.468 -0.238 RESID 28 (Y): CA 57.206 57.206 56.136 1.070 RESID 28 (Y): CB 41.348 41.348 41.618 -0.270 RESID 28 (Y): H 9.005 9.005 8.956 0.049 RESID 29 (F): N 124.745 124.745 122.730 2.015 RESID 29 (F): HA 5.609 5.609 5.148 0.461 RESID 29 (F): C 172.658 172.658 173.384 -0.726 RESID 29 (F): CA 56.012 56.012 56.458 -0.446 RESID 29 (F): CB 44.437 44.437 43.552 0.885 RESID 29 (F): H 9.452 9.452 9.512 -0.060 RESID 30 (N): N 128.963 128.963 125.882 3.081 RESID 30 (N): HA 4.446 4.446 4.527 -0.081 RESID 30 (N): C 174.664 174.664 175.700 -1.036 RESID 30 (N): CA 50.619 50.619 50.651 -0.032 RESID 30 (N): CB 38.173 38.173 37.864 0.309 RESID 30 (N): H 8.122 8.122 7.879 0.243 RESID 31 (H): N 121.463 121.463 124.867 -3.404 RESID 31 (H): HA 4.118 4.118 4.731 -0.614 RESID 31 (H): C 176.235 176.235 176.439 -0.204 RESID 31 (H): CA 57.859 57.859 57.610 0.249 RESID 31 (H): CB 30.471 30.471 29.740 0.731 RESID 31 (H): H 8.207 8.207 8.725 -0.518 RESID 32 (I): N 121.544 121.544 119.998 1.546 RESID 32 (I): HA 3.861 3.861 3.774 0.087 RESID 32 (I): C 178.224 178.224 177.164 1.060 RESID 32 (I): CA 63.411 63.411 63.726 -0.315 RESID 32 (I): CB 37.198 37.198 38.229 -1.031 RESID 32 (I): H 8.264 8.264 8.158 0.106 RESID 33 (T): N 107.975 107.975 111.949 -3.974 RESID 33 (T): HA 4.119 4.119 4.286 -0.167 RESID 33 (T): C 176.113 176.113 174.626 1.487 RESID 33 (T): CA 61.307 61.307 60.919 0.388 RESID 33 (T): CB 70.083 70.083 69.572 0.511 RESID 33 (T): H 7.434 7.434 7.267 0.167 RESID 34 (N): N 118.294 118.294 117.023 1.271 RESID 34 (N): HA 4.122 4.122 4.193 -0.071 RESID 34 (N): C 173.358 173.358 173.885 -0.527 RESID 34 (N): CA 55.048 55.048 53.766 1.282 RESID 34 (N): CB 37.600 37.600 37.658 -0.059 RESID 34 (N): H 8.094 8.094 7.870 0.224 RESID 35 (A): N 121.778 121.778 120.450 1.328 RESID 35 (A): HA 4.453 4.453 4.445 0.008 RESID 35 (A): C 175.421 175.421 175.306 0.115 RESID 35 (A): CA 52.057 52.057 51.150 0.907 RESID 35 (A): CB 20.874 20.874 21.043 -0.169 RESID 35 (A): H 7.132 7.132 7.405 -0.273 RESID 36 (S): N 112.243 112.243 112.637 -0.394 RESID 36 (S): HA 6.027 6.027 5.032 0.995 RESID 36 (S): C 174.068 174.068 173.397 0.671 RESID 36 (S): CA 56.932 56.932 57.982 -1.050 RESID 36 (S): CB 66.691 66.691 66.045 0.646 RESID 36 (S): H 8.293 8.293 8.196 0.097 RESID 37 (Q): N 116.909 116.909 119.659 -2.750 RESID 37 (Q): HA 4.862 4.862 4.664 0.198 RESID 37 (Q): C 174.646 174.646 174.550 0.096 RESID 37 (Q): CA 54.778 54.778 55.715 -0.937 RESID 37 (Q): CB 32.052 32.052 32.484 -0.433 RESID 37 (Q): H 9.371 9.371 9.130 0.241 RESID 38 (W): N 120.433 120.433 120.424 0.009 RESID 38 (W): HA 4.985 4.985 4.793 0.192 RESID 38 (W): C 177.071 177.071 177.056 0.015 RESID 38 (W): CA 58.818 58.818 57.589 1.229 RESID 38 (W): CB 30.624 30.624 30.784 -0.160 RESID 38 (W): H 8.547 8.547 8.941 -0.394 RESID 39 (E): N 117.074 117.074 119.472 -2.398 RESID 39 (E): HA 4.451 4.451 4.588 -0.137 RESID 39 (E): C 175.702 175.702 176.634 -0.932 RESID 39 (E): CA 55.792 55.792 55.624 0.168 RESID 39 (E): CB 30.331 30.331 30.996 -0.665 RESID 39 (E): H 8.065 8.065 8.706 -0.641 RESID 40 (R): N 125.177 125.177 123.324 1.853 RESID 40 (R): HA 2.664 2.664 3.752 -1.088 RESID 40 (R): C 174.604 174.604 174.695 -0.091 RESID 40 (R): CA 54.215 54.215 55.423 -1.208 RESID 40 (R): CB 30.063 30.063 29.893 0.170 RESID 40 (R): H 8.549 8.549 8.562 -0.013 RESID 41 (P): HA 3.931 3.931 4.090 -0.159 RESID 41 (P): C 175.431 175.431 175.271 0.160 RESID 41 (P): CA 61.969 61.969 61.551 0.418 RESID 41 (P): CB 31.362 31.362 31.169 0.193 RESID 42 (S): N 115.527 115.527 112.384 3.143 RESID 42 (S): HA 4.321 4.321 4.479 -0.158 RESID 42 (S): C 173.826 173.826 173.614 0.212 RESID 42 (S): CA 57.886 57.886 57.523 0.363 RESID 42 (S): CB 64.524 64.524 64.189 0.335 RESID 42 (S): H 8.201 8.201 7.958 0.243 N HA C CA CB H RESID 3 (E): 3.390 -0.015 1.119 1.048 -0.444 0.232 RESID 4 (H): 1.131 -0.102 0.560 1.328 0.133 0.144 RESID 5 (M): -0.129 -0.072 -0.482 0.787 -0.079 -0.490 RESID 6 (A): 1.959 -0.283 1.524 1.049 -2.022 0.122 RESID 7 (D): -1.878 0.212 -0.681 -1.567 0.289 -0.437 RESID 8 (E): 4.334 0.260 -1.127 -1.118 1.992 -0.388 RESID 9 (E): 2.239 -0.028 -0.332 -0.003 0.674 0.652 RESID 10 (K): 2.906 -0.041 -0.289 0.746 0.535 0.595 RESID 11 (L): -1.644 0.523 -1.822 -0.537 1.851 0.204 RESID 12 (P): ----- 0.192 ----- 0.186 -0.877 ----- RESID 13 (P): ----- 0.032 -0.914 0.503 0.261 ----- RESID 14 (G): 1.349 ----- -1.071 -0.246 ----- -0.100 RESID 15 (W): -3.544 0.205 0.021 -0.049 2.055 0.163 RESID 16 (E): -0.471 0.100 -1.000 -0.483 0.772 0.771 RESID 17 (K): -1.558 -0.207 -0.628 -0.634 0.933 0.170 RESID 18 (R): 1.911 -0.178 -0.577 0.887 0.404 0.148 RESID 19 (M): -2.553 -0.170 1.257 -0.298 -1.484 -0.282 RESID 20 (E): 3.748 0.220 0.178 -0.189 -0.003 0.382 RESID 21 (R): 1.315 -0.086 ----- 1.068 -0.045 0.075 RESID 22 (S): ----- -0.054 ----- 0.735 -0.825 ----- RESID 23 (S): 0.868 0.013 1.706 -0.259 -0.515 0.268 RESID 24 (G): 1.462 ----- 0.731 0.972 ----- 0.050 RESID 25 (R): 0.139 -0.411 0.790 2.569 -0.527 0.342 RESID 26 (V): -2.049 0.009 -0.529 -0.958 0.742 -0.202 RESID 27 (Y): 2.302 0.391 -1.476 -0.853 0.925 -0.016 RESID 28 (Y): 0.145 0.018 -0.238 1.070 -0.270 0.049 RESID 29 (F): 2.015 0.461 -0.726 -0.446 0.885 -0.060 RESID 30 (N): 3.081 -0.081 -1.036 -0.032 0.309 0.243 RESID 31 (H): -3.404 -0.614 -0.204 0.249 0.731 -0.518 RESID 32 (I): 1.546 0.087 1.060 -0.315 -1.031 0.106 RESID 33 (T): -3.974 -0.167 1.487 0.388 0.511 0.167 RESID 34 (N): 1.271 -0.071 -0.527 1.282 -0.059 0.224 RESID 35 (A): 1.328 0.008 0.115 0.907 -0.169 -0.273 RESID 36 (S): -0.394 0.995 0.671 -1.050 0.646 0.097 RESID 37 (Q): -2.750 0.198 0.096 -0.937 -0.433 0.241 RESID 38 (W): 0.009 0.192 0.015 1.229 -0.160 -0.394 RESID 39 (E): -2.398 -0.137 -0.932 0.168 -0.665 -0.641 RESID 40 (R): 1.853 -1.088 -0.091 -1.208 0.170 -0.013 RESID 41 (P): ----- -0.159 0.160 0.418 0.193 ----- RESID 42 (S): 3.143 -0.158 0.212 0.363 0.335 0.243 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 36 Average Difference: -0.464 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 43 Average Difference: -0.032 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 38 Average Difference: 0.057 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 41 Average Difference: -0.168 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 39 Average Difference: -0.138 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 36 Average Difference: -0.052 +/- 0.326 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.628 -0.265 RESID 2 (L): C 177.746 177.746 177.691 0.055 RESID 2 (L): CA 55.603 55.603 55.086 0.517 RESID 2 (L): CB 42.291 42.291 42.488 -0.197 RESID 3 (E): N 121.500 121.500 121.052 0.448 RESID 3 (E): HA 4.246 4.246 4.121 0.125 RESID 3 (E): C 176.318 176.318 175.381 0.937 RESID 3 (E): CA 57.142 57.142 57.516 -0.374 RESID 3 (E): CB 29.710 29.710 30.035 -0.325 RESID 3 (E): H 8.898 8.898 8.192 0.706 RESID 4 (H): N 120.262 120.262 122.272 -2.010 RESID 4 (H): HA 4.632 4.632 4.975 -0.343 RESID 4 (H): C 175.449 175.449 174.384 1.065 RESID 4 (H): CA 56.614 56.614 54.825 1.789 RESID 4 (H): CB 30.860 30.860 31.324 -0.464 RESID 4 (H): H 8.307 8.307 8.251 0.056 RESID 5 (M): N 122.219 122.219 119.419 2.800 RESID 5 (M): HA 4.473 4.473 4.896 -0.423 RESID 5 (M): C 175.854 175.854 173.750 2.104 RESID 5 (M): CA 55.366 55.366 54.935 0.431 RESID 5 (M): CB 32.921 32.921 34.064 -1.143 RESID 5 (M): H 8.241 8.241 8.541 -0.300 RESID 6 (A): N 125.321 125.321 122.750 2.571 RESID 6 (A): HA 4.318 4.318 4.708 -0.390 RESID 6 (A): C 177.612 177.612 175.450 2.162 RESID 6 (A): CA 52.695 52.695 52.092 0.603 RESID 6 (A): CB 19.305 19.305 21.211 -1.906 RESID 6 (A): H 8.388 8.388 8.270 0.118 RESID 7 (D): N 119.856 119.856 118.370 1.486 RESID 7 (D): HA 4.598 4.598 4.600 -0.002 RESID 7 (D): C 176.539 176.539 177.306 -0.767 RESID 7 (D): CA 54.582 54.582 54.639 -0.057 RESID 7 (D): CB 41.228 41.228 41.317 -0.089 RESID 7 (D): H 8.389 8.389 8.830 -0.441 RESID 8 (E): N 121.214 121.214 119.822 1.392 RESID 8 (E): HA 4.283 4.283 4.006 0.277 RESID 8 (E): C 176.568 176.568 177.281 -0.713 RESID 8 (E): CA 56.778 56.778 58.396 -1.618 RESID 8 (E): CB 30.375 30.375 29.100 1.275 RESID 8 (E): H 8.418 8.418 8.793 -0.375 RESID 9 (E): N 122.013 122.013 118.672 3.341 RESID 9 (E): HA 4.263 4.263 4.396 -0.133 RESID 9 (E): C 176.229 176.229 176.007 0.222 RESID 9 (E): CA 56.476 56.476 55.828 0.649 RESID 9 (E): CB 30.398 30.398 29.820 0.578 RESID 9 (E): H 8.432 8.432 8.473 -0.041 RESID 10 (K): N 123.906 123.906 122.099 1.807 RESID 10 (K): HA 4.322 4.322 4.490 -0.168 RESID 10 (K): C 176.291 176.291 175.795 0.496 RESID 10 (K): CA 56.395 56.395 54.567 1.828 RESID 10 (K): CB 32.633 32.633 30.894 1.739 RESID 10 (K): H 8.355 8.355 7.957 0.398 RESID 11 (L): N 125.459 125.459 126.244 -0.785 RESID 11 (L): HA 4.702 4.702 4.080 0.622 RESID 11 (L): C 174.150 174.150 175.791 -1.641 RESID 11 (L): CA 52.658 52.658 53.431 -0.773 RESID 11 (L): CB 42.450 42.450 40.408 2.042 RESID 11 (L): H 8.640 8.640 7.917 0.723 RESID 12 (P): HA 4.884 4.884 4.631 0.253 RESID 12 (P): CA 61.546 61.546 61.350 0.196 RESID 12 (P): CB 29.864 29.864 30.937 -1.073 RESID 13 (P): HA 4.388 4.388 4.309 0.079 RESID 13 (P): C 177.111 177.111 177.366 -0.255 RESID 13 (P): CA 64.395 64.395 64.048 0.347 RESID 13 (P): CB 32.017 32.017 31.219 0.798 RESID 14 (G): N 111.924 111.924 110.983 0.941 RESID 14 (G): C 172.870 172.870 173.393 -0.523 RESID 14 (G): CA 45.003 45.003 44.506 0.497 RESID 14 (G): H 8.807 8.807 8.688 0.119 RESID 15 (W): N 117.136 117.136 121.020 -3.884 RESID 15 (W): HA 5.326 5.326 5.267 0.059 RESID 15 (W): C 176.588 176.588 175.900 0.688 RESID 15 (W): CA 57.191 57.191 57.075 0.117 RESID 15 (W): CB 32.599 32.599 30.990 1.609 RESID 15 (W): H 7.409 7.409 7.931 -0.522 RESID 16 (E): N 120.872 120.872 119.956 0.916 RESID 16 (E): HA 4.875 4.875 4.778 0.097 RESID 16 (E): C 174.090 174.090 174.956 -0.866 RESID 16 (E): CA 54.801 54.801 54.960 -0.159 RESID 16 (E): CB 34.718 34.718 34.137 0.581 RESID 16 (E): H 9.858 9.858 9.260 0.598 RESID 17 (K): N 125.521 125.521 127.191 -1.670 RESID 17 (K): HA 4.453 4.453 4.923 -0.470 RESID 17 (K): C 175.474 175.474 175.882 -0.408 RESID 17 (K): CA 56.241 56.241 56.329 -0.088 RESID 17 (K): CB 33.977 33.977 32.829 1.148 RESID 17 (K): H 8.980 8.980 8.787 0.193 RESID 18 (R): N 127.083 127.083 125.404 1.679 RESID 18 (R): HA 4.453 4.453 4.572 -0.119 RESID 18 (R): C 173.135 173.135 173.552 -0.417 RESID 18 (R): CA 54.612 54.612 53.811 0.801 RESID 18 (R): CB 34.628 34.628 33.627 1.001 RESID 18 (R): H 8.829 8.829 8.275 0.554 RESID 19 (M): N 117.317 117.317 119.989 -2.672 RESID 19 (M): HA 5.027 5.027 5.237 -0.210 RESID 19 (M): C 176.132 176.132 174.802 1.330 RESID 19 (M): CA 54.195 54.195 54.729 -0.534 RESID 19 (M): CB 35.215 35.215 36.596 -1.381 RESID 19 (M): H 8.131 8.131 8.566 -0.435 RESID 20 (E): N 129.506 129.506 125.429 4.077 RESID 20 (E): HA 4.589 4.589 4.438 0.151 RESID 20 (E): C 176.857 176.857 176.951 -0.094 RESID 20 (E): CA 56.589 56.589 57.093 -0.504 RESID 20 (E): CB 30.159 30.159 30.474 -0.315 RESID 20 (E): H 9.531 9.531 8.977 0.554 RESID 21 (R): N 129.016 129.016 125.124 3.892 RESID 21 (R): HA 3.993 3.993 4.220 -0.227 RESID 21 (R): CA 59.608 59.608 57.999 1.609 RESID 21 (R): CB 30.092 30.092 29.705 0.387 RESID 21 (R): H 8.991 8.991 8.774 0.217 RESID 22 (S): HA 4.244 4.244 4.287 -0.043 RESID 22 (S): CA 61.081 61.081 60.562 0.519 RESID 22 (S): CB 62.480 62.480 63.175 -0.695 RESID 23 (S): N 114.105 114.105 114.518 -0.413 RESID 23 (S): HA 4.628 4.628 4.631 -0.003 RESID 23 (S): C 176.288 176.288 173.630 2.658 RESID 23 (S): CA 58.442 58.442 58.167 0.275 RESID 23 (S): CB 65.782 65.782 65.838 -0.056 RESID 23 (S): H 7.884 7.884 7.751 0.133 RESID 24 (G): N 113.237 113.237 110.426 2.811 RESID 24 (G): C 173.669 173.669 173.622 0.047 RESID 24 (G): CA 46.148 46.148 45.452 0.696 RESID 24 (G): H 8.434 8.434 8.299 0.135 RESID 25 (R): N 120.269 120.269 120.856 -0.587 RESID 25 (R): HA 4.405 4.405 4.819 -0.414 RESID 25 (R): C 175.948 175.948 175.407 0.541 RESID 25 (R): CA 56.885 56.885 53.996 2.889 RESID 25 (R): CB 32.720 32.720 32.863 -0.143 RESID 25 (R): H 8.058 8.058 7.653 0.405 RESID 26 (V): N 124.651 124.651 127.689 -3.038 RESID 26 (V): HA 4.742 4.742 4.783 -0.041 RESID 26 (V): C 175.406 175.406 175.978 -0.572 RESID 26 (V): CA 62.166 62.166 62.548 -0.383 RESID 26 (V): CB 33.116 33.116 31.825 1.292 RESID 26 (V): H 8.508 8.508 8.775 -0.267 RESID 27 (Y): N 121.966 121.966 122.826 -0.860 RESID 27 (Y): HA 4.882 4.882 4.396 0.486 RESID 27 (Y): C 170.726 170.726 172.436 -1.710 RESID 27 (Y): CA 55.455 55.455 55.681 -0.226 RESID 27 (Y): CB 39.688 39.688 39.088 0.600 RESID 27 (Y): H 8.664 8.664 8.939 -0.275 RESID 28 (Y): N 116.945 116.945 116.511 0.434 RESID 28 (Y): HA 5.271 5.271 5.189 0.082 RESID 28 (Y): C 174.230 174.230 174.535 -0.305 RESID 28 (Y): CA 57.206 57.206 55.730 1.476 RESID 28 (Y): CB 41.348 41.348 41.133 0.215 RESID 28 (Y): H 9.005 9.005 8.772 0.233 RESID 29 (F): N 124.745 124.745 123.326 1.419 RESID 29 (F): HA 5.609 5.609 5.191 0.417 RESID 29 (F): C 172.658 172.658 173.425 -0.767 RESID 29 (F): CA 56.012 56.012 56.141 -0.129 RESID 29 (F): CB 44.437 44.437 43.372 1.065 RESID 29 (F): H 9.452 9.452 9.523 -0.071 RESID 30 (N): N 128.963 128.963 126.242 2.721 RESID 30 (N): HA 4.446 4.446 4.553 -0.107 RESID 30 (N): C 174.664 174.664 175.601 -0.937 RESID 30 (N): CA 50.619 50.619 50.803 -0.184 RESID 30 (N): CB 38.173 38.173 38.080 0.093 RESID 30 (N): H 8.122 8.122 7.982 0.140 RESID 31 (H): N 121.463 121.463 124.964 -3.501 RESID 31 (H): HA 4.118 4.118 4.700 -0.582 RESID 31 (H): C 176.235 176.235 176.343 -0.108 RESID 31 (H): CA 57.859 57.859 57.874 -0.015 RESID 31 (H): CB 30.471 30.471 29.775 0.696 RESID 31 (H): H 8.207 8.207 9.034 -0.827 RESID 32 (I): N 121.544 121.544 120.404 1.140 RESID 32 (I): HA 3.861 3.861 3.827 0.034 RESID 32 (I): C 178.224 178.224 177.458 0.766 RESID 32 (I): CA 63.411 63.411 63.944 -0.534 RESID 32 (I): CB 37.198 37.198 38.259 -1.061 RESID 32 (I): H 8.264 8.264 7.984 0.280 RESID 33 (T): N 107.975 107.975 111.712 -3.737 RESID 33 (T): HA 4.119 4.119 4.293 -0.174 RESID 33 (T): C 176.113 176.113 174.576 1.537 RESID 33 (T): CA 61.307 61.307 61.065 0.242 RESID 33 (T): CB 70.083 70.083 69.313 0.770 RESID 33 (T): H 7.434 7.434 7.368 0.066 RESID 34 (N): N 118.294 118.294 118.200 0.094 RESID 34 (N): HA 4.122 4.122 3.927 0.195 RESID 34 (N): C 173.358 173.358 173.395 -0.037 RESID 34 (N): CA 55.048 55.048 54.063 0.985 RESID 34 (N): CB 37.600 37.600 37.545 0.055 RESID 34 (N): H 8.094 8.094 8.027 0.067 RESID 35 (A): N 121.778 121.778 119.324 2.454 RESID 35 (A): HA 4.453 4.453 4.288 0.165 RESID 35 (A): C 175.421 175.421 175.587 -0.166 RESID 35 (A): CA 52.057 52.057 51.388 0.669 RESID 35 (A): CB 20.874 20.874 20.602 0.272 RESID 35 (A): H 7.132 7.132 7.173 -0.041 RESID 36 (S): N 112.243 112.243 112.649 -0.406 RESID 36 (S): HA 6.027 6.027 5.153 0.874 RESID 36 (S): C 174.068 174.068 173.465 0.603 RESID 36 (S): CA 56.932 56.932 57.840 -0.908 RESID 36 (S): CB 66.691 66.691 65.665 1.026 RESID 36 (S): H 8.293 8.293 8.193 0.100 RESID 37 (Q): N 116.909 116.909 121.357 -4.448 RESID 37 (Q): HA 4.862 4.862 4.595 0.267 RESID 37 (Q): C 174.646 174.646 174.326 0.320 RESID 37 (Q): CA 54.778 54.778 55.486 -0.709 RESID 37 (Q): CB 32.052 32.052 32.776 -0.724 RESID 37 (Q): H 9.371 9.371 9.149 0.222 RESID 38 (W): N 120.433 120.433 119.405 1.028 RESID 38 (W): HA 4.985 4.985 4.596 0.389 RESID 38 (W): C 177.071 177.071 176.231 0.840 RESID 38 (W): CA 58.818 58.818 57.743 1.075 RESID 38 (W): CB 30.624 30.624 30.555 0.069 RESID 38 (W): H 8.547 8.547 8.700 -0.153 RESID 39 (E): N 117.074 117.074 120.143 -3.069 RESID 39 (E): HA 4.451 4.451 4.478 -0.027 RESID 39 (E): C 175.702 175.702 176.451 -0.749 RESID 39 (E): CA 55.792 55.792 55.669 0.123 RESID 39 (E): CB 30.331 30.331 30.281 0.050 RESID 39 (E): H 8.065 8.065 8.053 0.012 RESID 40 (R): N 125.177 125.177 124.512 0.665 RESID 40 (R): HA 2.664 2.664 3.862 -1.198 RESID 40 (R): C 174.604 174.604 174.794 -0.190 RESID 40 (R): CA 54.215 54.215 55.099 -0.884 RESID 40 (R): CB 30.063 30.063 29.588 0.475 RESID 40 (R): H 8.549 8.549 8.534 0.015 RESID 41 (P): HA 3.931 3.931 4.239 -0.308 RESID 41 (P): C 175.431 175.431 175.918 -0.487 RESID 41 (P): CA 61.969 61.969 61.941 0.028 RESID 41 (P): CB 31.362 31.362 31.390 -0.028 RESID 42 (S): N 115.527 115.527 113.674 1.853 RESID 42 (S): HA 4.321 4.321 4.526 -0.205 RESID 42 (S): C 173.826 173.826 173.981 -0.155 RESID 42 (S): CA 57.886 57.886 57.518 0.368 RESID 42 (S): CB 64.524 64.524 65.433 -0.909 RESID 42 (S): H 8.201 8.201 8.081 0.120 N HA C CA CB H RESID 3 (E): 0.448 0.125 0.937 -0.374 -0.325 0.706 RESID 4 (H): -2.010 -0.343 1.065 1.789 -0.464 0.056 RESID 5 (M): 2.800 -0.423 2.104 0.431 -1.143 -0.300 RESID 6 (A): 2.571 -0.390 2.162 0.603 -1.906 0.118 RESID 7 (D): 1.486 -0.002 -0.767 -0.057 -0.089 -0.441 RESID 8 (E): 1.392 0.277 -0.713 -1.618 1.275 -0.375 RESID 9 (E): 3.341 -0.133 0.222 0.649 0.578 -0.041 RESID 10 (K): 1.807 -0.168 0.496 1.828 1.739 0.398 RESID 11 (L): -0.785 0.622 -1.641 -0.773 2.042 0.723 RESID 12 (P): ----- 0.253 ----- 0.196 -1.073 ----- RESID 13 (P): ----- 0.079 -0.255 0.347 0.798 ----- RESID 14 (G): 0.941 ----- -0.523 0.497 ----- 0.119 RESID 15 (W): -3.884 0.059 0.688 0.117 1.609 -0.522 RESID 16 (E): 0.916 0.097 -0.866 -0.159 0.581 0.598 RESID 17 (K): -1.670 -0.470 -0.408 -0.088 1.148 0.193 RESID 18 (R): 1.679 -0.119 -0.417 0.801 1.001 0.554 RESID 19 (M): -2.672 -0.210 1.330 -0.534 -1.381 -0.435 RESID 20 (E): 4.077 0.151 -0.094 -0.504 -0.315 0.554 RESID 21 (R): 3.892 -0.227 ----- 1.609 0.387 0.217 RESID 22 (S): ----- -0.043 ----- 0.519 -0.695 ----- RESID 23 (S): -0.413 -0.003 2.658 0.275 -0.056 0.133 RESID 24 (G): 2.811 ----- 0.047 0.696 ----- 0.135 RESID 25 (R): -0.587 -0.414 0.541 2.889 -0.143 0.405 RESID 26 (V): -3.038 -0.041 -0.572 -0.383 1.292 -0.267 RESID 27 (Y): -0.860 0.486 -1.710 -0.226 0.600 -0.275 RESID 28 (Y): 0.434 0.082 -0.305 1.476 0.215 0.233 RESID 29 (F): 1.419 0.417 -0.767 -0.129 1.065 -0.071 RESID 30 (N): 2.721 -0.107 -0.937 -0.184 0.093 0.140 RESID 31 (H): -3.501 -0.582 -0.108 -0.015 0.696 -0.827 RESID 32 (I): 1.140 0.034 0.766 -0.534 -1.061 0.280 RESID 33 (T): -3.737 -0.174 1.537 0.242 0.770 0.066 RESID 34 (N): 0.094 0.195 -0.037 0.985 0.055 0.067 RESID 35 (A): 2.454 0.165 -0.166 0.669 0.272 -0.041 RESID 36 (S): -0.406 0.874 0.603 -0.908 1.026 0.100 RESID 37 (Q): -4.448 0.267 0.320 -0.709 -0.724 0.222 RESID 38 (W): 1.028 0.389 0.840 1.075 0.069 -0.153 RESID 39 (E): -3.069 -0.027 -0.749 0.123 0.050 0.012 RESID 40 (R): 0.665 -1.198 -0.190 -0.884 0.475 0.015 RESID 41 (P): ----- -0.308 -0.487 0.028 -0.028 ----- RESID 42 (S): 1.853 -0.205 -0.155 0.368 -0.909 0.120 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 36 Average Difference: -0.247 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 43 Average Difference: -0.007 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 38 Average Difference: -0.119 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 41 Average Difference: -0.260 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 39 Average Difference: -0.188 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 36 Average Difference: -0.067 +/- 0.350 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.791 -0.428 RESID 2 (L): C 177.746 177.746 176.519 1.227 RESID 2 (L): CA 55.603 55.603 54.370 1.232 RESID 2 (L): CB 42.291 42.291 41.338 0.953 RESID 3 (E): N 121.500 121.500 122.629 -1.129 RESID 3 (E): HA 4.246 4.246 4.311 -0.065 RESID 3 (E): C 176.318 176.318 176.549 -0.231 RESID 3 (E): CA 57.142 57.142 56.875 0.267 RESID 3 (E): CB 29.710 29.710 29.633 0.077 RESID 3 (E): H 8.898 8.898 8.869 0.029 RESID 4 (H): N 120.262 120.262 119.557 0.705 RESID 4 (H): HA 4.632 4.632 4.694 -0.062 RESID 4 (H): C 175.449 175.449 174.604 0.845 RESID 4 (H): CA 56.614 56.614 55.075 1.539 RESID 4 (H): CB 30.860 30.860 30.785 0.075 RESID 4 (H): H 8.307 8.307 7.871 0.436 RESID 5 (M): N 122.219 122.219 120.779 1.440 RESID 5 (M): HA 4.473 4.473 4.543 -0.070 RESID 5 (M): C 175.854 175.854 175.617 0.237 RESID 5 (M): CA 55.366 55.366 55.490 -0.124 RESID 5 (M): CB 32.921 32.921 32.181 0.740 RESID 5 (M): H 8.241 8.241 8.528 -0.287 RESID 6 (A): N 125.321 125.321 127.849 -2.528 RESID 6 (A): HA 4.318 4.318 4.577 -0.259 RESID 6 (A): C 177.612 177.612 176.034 1.578 RESID 6 (A): CA 52.695 52.695 52.067 0.628 RESID 6 (A): CB 19.305 19.305 21.047 -1.742 RESID 6 (A): H 8.388 8.388 8.374 0.014 RESID 7 (D): N 119.856 119.856 121.525 -1.669 RESID 7 (D): HA 4.598 4.598 4.657 -0.059 RESID 7 (D): C 176.539 176.539 177.352 -0.813 RESID 7 (D): CA 54.582 54.582 54.427 0.155 RESID 7 (D): CB 41.228 41.228 41.388 -0.160 RESID 7 (D): H 8.389 8.389 8.820 -0.431 RESID 8 (E): N 121.214 121.214 120.755 0.459 RESID 8 (E): HA 4.283 4.283 4.013 0.270 RESID 8 (E): C 176.568 176.568 177.887 -1.319 RESID 8 (E): CA 56.778 56.778 58.414 -1.636 RESID 8 (E): CB 30.375 30.375 28.789 1.586 RESID 8 (E): H 8.418 8.418 8.812 -0.394 RESID 9 (E): N 122.013 122.013 118.932 3.081 RESID 9 (E): HA 4.263 4.263 4.173 0.090 RESID 9 (E): C 176.229 176.229 176.454 -0.225 RESID 9 (E): CA 56.476 56.476 57.005 -0.529 RESID 9 (E): CB 30.398 30.398 29.491 0.907 RESID 9 (E): H 8.432 8.432 8.365 0.067 RESID 10 (K): N 123.906 123.906 121.246 2.660 RESID 10 (K): HA 4.322 4.322 4.338 -0.016 RESID 10 (K): C 176.291 176.291 176.163 0.128 RESID 10 (K): CA 56.395 56.395 55.143 1.252 RESID 10 (K): CB 32.633 32.633 31.084 1.549 RESID 10 (K): H 8.355 8.355 7.709 0.646 RESID 11 (L): N 125.459 125.459 127.205 -1.746 RESID 11 (L): HA 4.702 4.702 4.119 0.583 RESID 11 (L): C 174.150 174.150 175.885 -1.735 RESID 11 (L): CA 52.658 52.658 53.093 -0.435 RESID 11 (L): CB 42.450 42.450 40.457 1.993 RESID 11 (L): H 8.640 8.640 8.030 0.610 RESID 12 (P): HA 4.884 4.884 4.642 0.242 RESID 12 (P): CA 61.546 61.546 61.294 0.252 RESID 12 (P): CB 29.864 29.864 30.906 -1.042 RESID 13 (P): HA 4.388 4.388 4.265 0.123 RESID 13 (P): C 177.111 177.111 177.287 -0.176 RESID 13 (P): CA 64.395 64.395 64.133 0.262 RESID 13 (P): CB 32.017 32.017 31.144 0.873 RESID 14 (G): N 111.924 111.924 110.581 1.343 RESID 14 (G): C 172.870 172.870 173.324 -0.454 RESID 14 (G): CA 45.003 45.003 44.400 0.603 RESID 14 (G): H 8.807 8.807 8.582 0.225 RESID 15 (W): N 117.136 117.136 120.936 -3.800 RESID 15 (W): HA 5.326 5.326 5.241 0.085 RESID 15 (W): C 176.588 176.588 176.428 0.160 RESID 15 (W): CA 57.191 57.191 56.845 0.346 RESID 15 (W): CB 32.599 32.599 30.636 1.963 RESID 15 (W): H 7.409 7.409 7.975 -0.566 RESID 16 (E): N 120.872 120.872 121.794 -0.922 RESID 16 (E): HA 4.875 4.875 4.787 0.088 RESID 16 (E): C 174.090 174.090 175.054 -0.964 RESID 16 (E): CA 54.801 54.801 54.872 -0.071 RESID 16 (E): CB 34.718 34.718 34.249 0.469 RESID 16 (E): H 9.858 9.858 9.063 0.795 RESID 17 (K): N 125.521 125.521 126.828 -1.307 RESID 17 (K): HA 4.453 4.453 4.791 -0.338 RESID 17 (K): C 175.474 175.474 176.137 -0.663 RESID 17 (K): CA 56.241 56.241 56.706 -0.465 RESID 17 (K): CB 33.977 33.977 33.087 0.890 RESID 17 (K): H 8.980 8.980 8.764 0.216 RESID 18 (R): N 127.083 127.083 125.639 1.444 RESID 18 (R): HA 4.453 4.453 4.549 -0.096 RESID 18 (R): C 173.135 173.135 173.354 -0.219 RESID 18 (R): CA 54.612 54.612 53.705 0.907 RESID 18 (R): CB 34.628 34.628 33.988 0.640 RESID 18 (R): H 8.829 8.829 8.726 0.103 RESID 19 (M): N 117.317 117.317 119.248 -1.931 RESID 19 (M): HA 5.027 5.027 5.122 -0.095 RESID 19 (M): C 176.132 176.132 174.859 1.273 RESID 19 (M): CA 54.195 54.195 54.371 -0.176 RESID 19 (M): CB 35.215 35.215 36.318 -1.103 RESID 19 (M): H 8.131 8.131 8.398 -0.267 RESID 20 (E): N 129.506 129.506 124.677 4.829 RESID 20 (E): HA 4.589 4.589 4.398 0.191 RESID 20 (E): C 176.857 176.857 177.192 -0.335 RESID 20 (E): CA 56.589 56.589 56.750 -0.161 RESID 20 (E): CB 30.159 30.159 30.967 -0.808 RESID 20 (E): H 9.531 9.531 8.786 0.745 RESID 21 (R): N 129.016 129.016 125.605 3.411 RESID 21 (R): HA 3.993 3.993 4.150 -0.157 RESID 21 (R): CA 59.608 59.608 57.930 1.678 RESID 21 (R): CB 30.092 30.092 30.226 -0.134 RESID 21 (R): H 8.991 8.991 8.740 0.251 RESID 22 (S): HA 4.244 4.244 4.313 -0.069 RESID 22 (S): CA 61.081 61.081 60.929 0.152 RESID 22 (S): CB 62.480 62.480 63.523 -1.043 RESID 23 (S): N 114.105 114.105 114.327 -0.222 RESID 23 (S): HA 4.628 4.628 4.547 0.081 RESID 23 (S): C 176.288 176.288 174.424 1.864 RESID 23 (S): CA 58.442 58.442 58.449 -0.007 RESID 23 (S): CB 65.782 65.782 64.235 1.547 RESID 23 (S): H 7.884 7.884 8.090 -0.206 RESID 24 (G): N 113.237 113.237 110.694 2.543 RESID 24 (G): C 173.669 173.669 173.212 0.457 RESID 24 (G): CA 46.148 46.148 45.106 1.042 RESID 24 (G): H 8.434 8.434 7.886 0.548 RESID 25 (R): N 120.269 120.269 120.065 0.204 RESID 25 (R): HA 4.405 4.405 4.810 -0.405 RESID 25 (R): C 175.948 175.948 175.548 0.400 RESID 25 (R): CA 56.885 56.885 54.088 2.797 RESID 25 (R): CB 32.720 32.720 32.532 0.188 RESID 25 (R): H 8.058 8.058 7.841 0.217 RESID 26 (V): N 124.651 124.651 127.725 -3.074 RESID 26 (V): HA 4.742 4.742 4.657 0.085 RESID 26 (V): C 175.406 175.406 175.910 -0.504 RESID 26 (V): CA 62.166 62.166 62.554 -0.388 RESID 26 (V): CB 33.116 33.116 31.787 1.329 RESID 26 (V): H 8.508 8.508 8.805 -0.297 RESID 27 (Y): N 121.966 121.966 122.355 -0.389 RESID 27 (Y): HA 4.882 4.882 4.479 0.403 RESID 27 (Y): C 170.726 170.726 172.449 -1.723 RESID 27 (Y): CA 55.455 55.455 55.751 -0.295 RESID 27 (Y): CB 39.688 39.688 39.251 0.437 RESID 27 (Y): H 8.664 8.664 8.754 -0.090 RESID 28 (Y): N 116.945 116.945 116.602 0.343 RESID 28 (Y): HA 5.271 5.271 5.307 -0.036 RESID 28 (Y): C 174.230 174.230 174.694 -0.464 RESID 28 (Y): CA 57.206 57.206 55.805 1.401 RESID 28 (Y): CB 41.348 41.348 41.373 -0.025 RESID 28 (Y): H 9.005 9.005 9.001 0.004 RESID 29 (F): N 124.745 124.745 122.812 1.933 RESID 29 (F): HA 5.609 5.609 5.187 0.422 RESID 29 (F): C 172.658 172.658 173.642 -0.984 RESID 29 (F): CA 56.012 56.012 56.517 -0.505 RESID 29 (F): CB 44.437 44.437 43.448 0.989 RESID 29 (F): H 9.452 9.452 9.512 -0.060 RESID 30 (N): N 128.963 128.963 126.390 2.573 RESID 30 (N): HA 4.446 4.446 4.449 -0.003 RESID 30 (N): C 174.664 174.664 175.907 -1.243 RESID 30 (N): CA 50.619 50.619 50.587 0.032 RESID 30 (N): CB 38.173 38.173 37.327 0.846 RESID 30 (N): H 8.122 8.122 7.948 0.174 RESID 31 (H): N 121.463 121.463 125.064 -3.601 RESID 31 (H): HA 4.118 4.118 4.638 -0.520 RESID 31 (H): C 176.235 176.235 176.303 -0.068 RESID 31 (H): CA 57.859 57.859 58.021 -0.162 RESID 31 (H): CB 30.471 30.471 29.721 0.750 RESID 31 (H): H 8.207 8.207 9.046 -0.839 RESID 32 (I): N 121.544 121.544 119.708 1.836 RESID 32 (I): HA 3.861 3.861 3.825 0.036 RESID 32 (I): C 178.224 178.224 177.249 0.975 RESID 32 (I): CA 63.411 63.411 63.881 -0.470 RESID 32 (I): CB 37.198 37.198 38.250 -1.052 RESID 32 (I): H 8.264 8.264 7.729 0.535 RESID 33 (T): N 107.975 107.975 112.177 -4.202 RESID 33 (T): HA 4.119 4.119 4.313 -0.194 RESID 33 (T): C 176.113 176.113 174.348 1.765 RESID 33 (T): CA 61.307 61.307 61.071 0.236 RESID 33 (T): CB 70.083 70.083 69.531 0.552 RESID 33 (T): H 7.434 7.434 7.390 0.044 RESID 34 (N): N 118.294 118.294 116.760 1.534 RESID 34 (N): HA 4.122 4.122 4.318 -0.196 RESID 34 (N): C 173.358 173.358 173.812 -0.454 RESID 34 (N): CA 55.048 55.048 54.058 0.990 RESID 34 (N): CB 37.600 37.600 37.536 0.064 RESID 34 (N): H 8.094 8.094 7.928 0.166 RESID 35 (A): N 121.778 121.778 121.157 0.621 RESID 35 (A): HA 4.453 4.453 4.486 -0.033 RESID 35 (A): C 175.421 175.421 175.208 0.213 RESID 35 (A): CA 52.057 52.057 51.193 0.864 RESID 35 (A): CB 20.874 20.874 20.769 0.105 RESID 35 (A): H 7.132 7.132 7.289 -0.157 RESID 36 (S): N 112.243 112.243 111.827 0.416 RESID 36 (S): HA 6.027 6.027 5.112 0.915 RESID 36 (S): C 174.068 174.068 173.287 0.781 RESID 36 (S): CA 56.932 56.932 57.422 -0.490 RESID 36 (S): CB 66.691 66.691 65.878 0.813 RESID 36 (S): H 8.293 8.293 8.273 0.020 RESID 37 (Q): N 116.909 116.909 118.396 -1.487 RESID 37 (Q): HA 4.862 4.862 4.638 0.224 RESID 37 (Q): C 174.646 174.646 174.449 0.197 RESID 37 (Q): CA 54.778 54.778 55.766 -0.988 RESID 37 (Q): CB 32.052 32.052 33.303 -1.251 RESID 37 (Q): H 9.371 9.371 8.902 0.469 RESID 38 (W): N 120.433 120.433 119.756 0.677 RESID 38 (W): HA 4.985 4.985 4.720 0.265 RESID 38 (W): C 177.071 177.071 176.785 0.286 RESID 38 (W): CA 58.818 58.818 57.555 1.263 RESID 38 (W): CB 30.624 30.624 30.584 0.040 RESID 38 (W): H 8.547 8.547 9.024 -0.477 RESID 39 (E): N 117.074 117.074 120.186 -3.112 RESID 39 (E): HA 4.451 4.451 4.439 0.012 RESID 39 (E): C 175.702 175.702 176.565 -0.863 RESID 39 (E): CA 55.792 55.792 56.352 -0.560 RESID 39 (E): CB 30.331 30.331 30.322 0.009 RESID 39 (E): H 8.065 8.065 7.963 0.102 RESID 40 (R): N 125.177 125.177 124.134 1.043 RESID 40 (R): HA 2.664 2.664 4.043 -1.379 RESID 40 (R): C 174.604 174.604 174.578 0.026 RESID 40 (R): CA 54.215 54.215 55.116 -0.901 RESID 40 (R): CB 30.063 30.063 29.523 0.540 RESID 40 (R): H 8.549 8.549 8.594 -0.045 RESID 41 (P): HA 3.931 3.931 4.016 -0.085 RESID 41 (P): C 175.431 175.431 175.744 -0.313 RESID 41 (P): CA 61.969 61.969 61.968 0.001 RESID 41 (P): CB 31.362 31.362 31.241 0.121 RESID 42 (S): N 115.527 115.527 114.045 1.482 RESID 42 (S): HA 4.321 4.321 4.484 -0.163 RESID 42 (S): C 173.826 173.826 174.095 -0.269 RESID 42 (S): CA 57.886 57.886 57.805 0.081 RESID 42 (S): CB 64.524 64.524 63.675 0.849 RESID 42 (S): H 8.201 8.201 8.151 0.050 N HA C CA CB H RESID 3 (E): -1.129 -0.065 -0.231 0.267 0.077 0.029 RESID 4 (H): 0.705 -0.062 0.845 1.539 0.075 0.436 RESID 5 (M): 1.440 -0.070 0.237 -0.124 0.740 -0.287 RESID 6 (A): -2.528 -0.259 1.578 0.628 -1.742 0.014 RESID 7 (D): -1.669 -0.059 -0.813 0.155 -0.160 -0.431 RESID 8 (E): 0.459 0.270 -1.319 -1.636 1.586 -0.394 RESID 9 (E): 3.081 0.090 -0.225 -0.529 0.907 0.067 RESID 10 (K): 2.660 -0.016 0.128 1.252 1.549 0.646 RESID 11 (L): -1.746 0.583 -1.735 -0.435 1.993 0.610 RESID 12 (P): ----- 0.242 ----- 0.252 -1.042 ----- RESID 13 (P): ----- 0.123 -0.176 0.262 0.873 ----- RESID 14 (G): 1.343 ----- -0.454 0.603 ----- 0.225 RESID 15 (W): -3.800 0.085 0.160 0.346 1.963 -0.566 RESID 16 (E): -0.922 0.088 -0.964 -0.071 0.469 0.795 RESID 17 (K): -1.307 -0.338 -0.663 -0.465 0.890 0.216 RESID 18 (R): 1.444 -0.096 -0.219 0.907 0.640 0.103 RESID 19 (M): -1.931 -0.095 1.273 -0.176 -1.103 -0.267 RESID 20 (E): 4.829 0.191 -0.335 -0.161 -0.808 0.745 RESID 21 (R): 3.411 -0.157 ----- 1.678 -0.134 0.251 RESID 22 (S): ----- -0.069 ----- 0.152 -1.043 ----- RESID 23 (S): -0.222 0.081 1.864 -0.007 1.547 -0.206 RESID 24 (G): 2.543 ----- 0.457 1.042 ----- 0.548 RESID 25 (R): 0.204 -0.405 0.400 2.797 0.188 0.217 RESID 26 (V): -3.074 0.085 -0.504 -0.388 1.329 -0.297 RESID 27 (Y): -0.389 0.403 -1.723 -0.295 0.437 -0.090 RESID 28 (Y): 0.343 -0.036 -0.464 1.401 -0.025 0.004 RESID 29 (F): 1.933 0.422 -0.984 -0.505 0.989 -0.060 RESID 30 (N): 2.573 -0.003 -1.243 0.032 0.846 0.174 RESID 31 (H): -3.601 -0.520 -0.068 -0.162 0.750 -0.839 RESID 32 (I): 1.836 0.036 0.975 -0.470 -1.052 0.535 RESID 33 (T): -4.202 -0.194 1.765 0.236 0.552 0.044 RESID 34 (N): 1.534 -0.196 -0.454 0.990 0.064 0.166 RESID 35 (A): 0.621 -0.033 0.213 0.864 0.105 -0.157 RESID 36 (S): 0.416 0.915 0.781 -0.490 0.813 0.020 RESID 37 (Q): -1.487 0.224 0.197 -0.988 -1.251 0.469 RESID 38 (W): 0.677 0.265 0.286 1.263 0.040 -0.477 RESID 39 (E): -3.112 0.012 -0.863 -0.560 0.009 0.102 RESID 40 (R): 1.043 -1.379 0.026 -0.901 0.540 -0.045 RESID 41 (P): ----- -0.085 -0.313 0.001 0.121 ----- RESID 42 (S): 1.482 -0.163 -0.269 0.081 0.849 0.050 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 36 Average Difference: -0.096 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 43 Average Difference: -0.024 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 38 Average Difference: 0.042 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 41 Average Difference: -0.235 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 39 Average Difference: -0.347 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 36 Average Difference: -0.065 +/- 0.379 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.492 -0.129 RESID 2 (L): C 177.746 177.746 177.807 -0.061 RESID 2 (L): CA 55.603 55.603 55.920 -0.317 RESID 2 (L): CB 42.291 42.291 42.368 -0.077 RESID 3 (E): N 121.500 121.500 117.967 3.533 RESID 3 (E): HA 4.246 4.246 4.255 -0.009 RESID 3 (E): C 176.318 176.318 176.195 0.123 RESID 3 (E): CA 57.142 57.142 57.606 -0.464 RESID 3 (E): CB 29.710 29.710 29.963 -0.253 RESID 3 (E): H 8.898 8.898 8.371 0.527 RESID 4 (H): N 120.262 120.262 112.465 7.797 RESID 4 (H): HA 4.632 4.632 4.733 -0.101 RESID 4 (H): C 175.449 175.449 174.106 1.343 RESID 4 (H): CA 56.614 56.614 54.596 2.018 RESID 4 (H): CB 30.860 30.860 32.478 -1.618 RESID 4 (H): H 8.307 8.307 7.140 1.167 RESID 5 (M): N 122.219 122.219 115.155 7.064 RESID 5 (M): HA 4.473 4.473 4.047 0.426 RESID 5 (M): C 175.854 175.854 175.009 0.845 RESID 5 (M): CA 55.366 55.366 56.440 -1.074 RESID 5 (M): CB 32.921 32.921 31.297 1.624 RESID 5 (M): H 8.241 8.241 8.952 -0.711 RESID 6 (A): N 125.321 125.321 122.295 3.026 RESID 6 (A): HA 4.318 4.318 4.146 0.172 RESID 6 (A): C 177.612 177.612 176.940 0.672 RESID 6 (A): CA 52.695 52.695 52.501 0.194 RESID 6 (A): CB 19.305 19.305 19.139 0.166 RESID 6 (A): H 8.388 8.388 7.666 0.722 RESID 7 (D): N 119.856 119.856 123.053 -3.197 RESID 7 (D): HA 4.598 4.598 4.447 0.151 RESID 7 (D): C 176.539 176.539 177.668 -1.129 RESID 7 (D): CA 54.582 54.582 55.139 -0.557 RESID 7 (D): CB 41.228 41.228 41.588 -0.360 RESID 7 (D): H 8.389 8.389 8.705 -0.316 RESID 8 (E): N 121.214 121.214 120.259 0.955 RESID 8 (E): HA 4.283 4.283 3.944 0.339 RESID 8 (E): C 176.568 176.568 177.245 -0.677 RESID 8 (E): CA 56.778 56.778 58.490 -1.712 RESID 8 (E): CB 30.375 30.375 28.539 1.836 RESID 8 (E): H 8.418 8.418 8.679 -0.261 RESID 9 (E): N 122.013 122.013 119.440 2.573 RESID 9 (E): HA 4.263 4.263 4.193 0.070 RESID 9 (E): C 176.229 176.229 176.527 -0.298 RESID 9 (E): CA 56.476 56.476 57.449 -0.973 RESID 9 (E): CB 30.398 30.398 29.882 0.516 RESID 9 (E): H 8.432 8.432 8.366 0.066 RESID 10 (K): N 123.906 123.906 116.764 7.142 RESID 10 (K): HA 4.322 4.322 4.459 -0.137 RESID 10 (K): C 176.291 176.291 174.964 1.327 RESID 10 (K): CA 56.395 56.395 55.263 1.132 RESID 10 (K): CB 32.633 32.633 34.715 -2.082 RESID 10 (K): H 8.355 8.355 7.579 0.776 RESID 11 (L): N 125.459 125.459 123.248 2.211 RESID 11 (L): HA 4.702 4.702 4.235 0.467 RESID 11 (L): C 174.150 174.150 176.237 -2.087 RESID 11 (L): CA 52.658 52.658 54.035 -1.377 RESID 11 (L): CB 42.450 42.450 40.685 1.764 RESID 11 (L): H 8.640 8.640 8.529 0.111 RESID 12 (P): HA 4.884 4.884 4.686 0.198 RESID 12 (P): CA 61.546 61.546 61.223 0.323 RESID 12 (P): CB 29.864 29.864 30.979 -1.115 RESID 13 (P): HA 4.388 4.388 4.306 0.082 RESID 13 (P): C 177.111 177.111 177.272 -0.161 RESID 13 (P): CA 64.395 64.395 64.080 0.315 RESID 13 (P): CB 32.017 32.017 30.998 1.019 RESID 14 (G): N 111.924 111.924 111.016 0.908 RESID 14 (G): C 172.870 172.870 173.507 -0.637 RESID 14 (G): CA 45.003 45.003 44.612 0.391 RESID 14 (G): H 8.807 8.807 8.254 0.553 RESID 15 (W): N 117.136 117.136 120.858 -3.722 RESID 15 (W): HA 5.326 5.326 5.167 0.159 RESID 15 (W): C 176.588 176.588 175.941 0.647 RESID 15 (W): CA 57.191 57.191 57.187 0.005 RESID 15 (W): CB 32.599 32.599 30.889 1.710 RESID 15 (W): H 7.409 7.409 7.901 -0.492 RESID 16 (E): N 120.872 120.872 119.969 0.903 RESID 16 (E): HA 4.875 4.875 4.737 0.138 RESID 16 (E): C 174.090 174.090 174.849 -0.759 RESID 16 (E): CA 54.801 54.801 54.743 0.058 RESID 16 (E): CB 34.718 34.718 34.236 0.482 RESID 16 (E): H 9.858 9.858 8.865 0.993 RESID 17 (K): N 125.521 125.521 126.337 -0.816 RESID 17 (K): HA 4.453 4.453 4.759 -0.306 RESID 17 (K): C 175.474 175.474 176.076 -0.602 RESID 17 (K): CA 56.241 56.241 56.308 -0.067 RESID 17 (K): CB 33.977 33.977 33.411 0.566 RESID 17 (K): H 8.980 8.980 8.759 0.221 RESID 18 (R): N 127.083 127.083 125.404 1.679 RESID 18 (R): HA 4.453 4.453 4.610 -0.157 RESID 18 (R): C 173.135 173.135 173.832 -0.697 RESID 18 (R): CA 54.612 54.612 53.548 1.063 RESID 18 (R): CB 34.628 34.628 33.420 1.208 RESID 18 (R): H 8.829 8.829 8.530 0.299 RESID 19 (M): N 117.317 117.317 119.564 -2.247 RESID 19 (M): HA 5.027 5.027 5.139 -0.112 RESID 19 (M): C 176.132 176.132 174.839 1.293 RESID 19 (M): CA 54.195 54.195 54.673 -0.478 RESID 19 (M): CB 35.215 35.215 36.623 -1.407 RESID 19 (M): H 8.131 8.131 8.369 -0.238 RESID 20 (E): N 129.506 129.506 125.420 4.086 RESID 20 (E): HA 4.589 4.589 4.310 0.279 RESID 20 (E): C 176.857 176.857 176.746 0.111 RESID 20 (E): CA 56.589 56.589 57.078 -0.489 RESID 20 (E): CB 30.159 30.159 30.430 -0.271 RESID 20 (E): H 9.531 9.531 9.198 0.333 RESID 21 (R): N 129.016 129.016 126.028 2.988 RESID 21 (R): HA 3.993 3.993 4.102 -0.109 RESID 21 (R): CA 59.608 59.608 58.313 1.294 RESID 21 (R): CB 30.092 30.092 29.715 0.377 RESID 21 (R): H 8.991 8.991 8.657 0.334 RESID 22 (S): HA 4.244 4.244 4.324 -0.080 RESID 22 (S): CA 61.081 61.081 60.553 0.528 RESID 22 (S): CB 62.480 62.480 63.134 -0.654 RESID 23 (S): N 114.105 114.105 113.218 0.887 RESID 23 (S): HA 4.628 4.628 4.569 0.059 RESID 23 (S): C 176.288 176.288 174.406 1.882 RESID 23 (S): CA 58.442 58.442 58.631 -0.189 RESID 23 (S): CB 65.782 65.782 65.838 -0.056 RESID 23 (S): H 7.884 7.884 7.745 0.139 RESID 24 (G): N 113.237 113.237 111.751 1.486 RESID 24 (G): C 173.669 173.669 173.054 0.615 RESID 24 (G): CA 46.148 46.148 45.066 1.082 RESID 24 (G): H 8.434 8.434 8.456 -0.022 RESID 25 (R): N 120.269 120.269 120.526 -0.257 RESID 25 (R): HA 4.405 4.405 4.811 -0.406 RESID 25 (R): C 175.948 175.948 175.576 0.372 RESID 25 (R): CA 56.885 56.885 53.949 2.936 RESID 25 (R): CB 32.720 32.720 32.632 0.088 RESID 25 (R): H 8.058 8.058 7.685 0.373 RESID 26 (V): N 124.651 124.651 127.301 -2.650 RESID 26 (V): HA 4.742 4.742 4.548 0.194 RESID 26 (V): C 175.406 175.406 175.950 -0.544 RESID 26 (V): CA 62.166 62.166 63.633 -1.467 RESID 26 (V): CB 33.116 33.116 32.210 0.906 RESID 26 (V): H 8.508 8.508 8.778 -0.270 RESID 27 (Y): N 121.966 121.966 121.785 0.181 RESID 27 (Y): HA 4.882 4.882 4.476 0.406 RESID 27 (Y): C 170.726 170.726 172.809 -2.083 RESID 27 (Y): CA 55.455 55.455 55.848 -0.393 RESID 27 (Y): CB 39.688 39.688 39.128 0.560 RESID 27 (Y): H 8.664 8.664 8.562 0.102 RESID 28 (Y): N 116.945 116.945 116.467 0.478 RESID 28 (Y): HA 5.271 5.271 5.440 -0.169 RESID 28 (Y): C 174.230 174.230 174.575 -0.345 RESID 28 (Y): CA 57.206 57.206 55.771 1.435 RESID 28 (Y): CB 41.348 41.348 41.741 -0.393 RESID 28 (Y): H 9.005 9.005 8.940 0.065 RESID 29 (F): N 124.745 124.745 122.440 2.305 RESID 29 (F): HA 5.609 5.609 5.179 0.430 RESID 29 (F): C 172.658 172.658 173.470 -0.812 RESID 29 (F): CA 56.012 56.012 56.629 -0.617 RESID 29 (F): CB 44.437 44.437 43.594 0.843 RESID 29 (F): H 9.452 9.452 9.642 -0.190 RESID 30 (N): N 128.963 128.963 126.111 2.852 RESID 30 (N): HA 4.446 4.446 4.601 -0.155 RESID 30 (N): C 174.664 174.664 175.734 -1.070 RESID 30 (N): CA 50.619 50.619 50.825 -0.206 RESID 30 (N): CB 38.173 38.173 37.873 0.300 RESID 30 (N): H 8.122 8.122 7.979 0.143 RESID 31 (H): N 121.463 121.463 125.235 -3.772 RESID 31 (H): HA 4.118 4.118 4.732 -0.614 RESID 31 (H): C 176.235 176.235 176.423 -0.188 RESID 31 (H): CA 57.859 57.859 57.975 -0.116 RESID 31 (H): CB 30.471 30.471 29.871 0.600 RESID 31 (H): H 8.207 8.207 8.813 -0.606 RESID 32 (I): N 121.544 121.544 120.127 1.417 RESID 32 (I): HA 3.861 3.861 3.736 0.125 RESID 32 (I): C 178.224 178.224 177.264 0.960 RESID 32 (I): CA 63.411 63.411 63.831 -0.421 RESID 32 (I): CB 37.198 37.198 38.096 -0.898 RESID 32 (I): H 8.264 8.264 8.145 0.119 RESID 33 (T): N 107.975 107.975 111.883 -3.908 RESID 33 (T): HA 4.119 4.119 4.262 -0.143 RESID 33 (T): C 176.113 176.113 174.435 1.678 RESID 33 (T): CA 61.307 61.307 60.874 0.433 RESID 33 (T): CB 70.083 70.083 69.460 0.623 RESID 33 (T): H 7.434 7.434 7.445 -0.011 RESID 34 (N): N 118.294 118.294 117.962 0.332 RESID 34 (N): HA 4.122 4.122 4.232 -0.110 RESID 34 (N): C 173.358 173.358 173.425 -0.067 RESID 34 (N): CA 55.048 55.048 54.449 0.599 RESID 34 (N): CB 37.600 37.600 37.319 0.281 RESID 34 (N): H 8.094 8.094 7.829 0.265 RESID 35 (A): N 121.778 121.778 119.925 1.853 RESID 35 (A): HA 4.453 4.453 4.495 -0.042 RESID 35 (A): C 175.421 175.421 175.312 0.109 RESID 35 (A): CA 52.057 52.057 50.982 1.075 RESID 35 (A): CB 20.874 20.874 21.278 -0.404 RESID 35 (A): H 7.132 7.132 7.348 -0.216 RESID 36 (S): N 112.243 112.243 112.119 0.124 RESID 36 (S): HA 6.027 6.027 5.073 0.954 RESID 36 (S): C 174.068 174.068 173.495 0.573 RESID 36 (S): CA 56.932 56.932 57.906 -0.974 RESID 36 (S): CB 66.691 66.691 66.263 0.428 RESID 36 (S): H 8.293 8.293 8.194 0.099 RESID 37 (Q): N 116.909 116.909 119.412 -2.503 RESID 37 (Q): HA 4.862 4.862 4.773 0.089 RESID 37 (Q): C 174.646 174.646 174.243 0.403 RESID 37 (Q): CA 54.778 54.778 55.695 -0.917 RESID 37 (Q): CB 32.052 32.052 32.568 -0.516 RESID 37 (Q): H 9.371 9.371 9.117 0.255 RESID 38 (W): N 120.433 120.433 120.489 -0.056 RESID 38 (W): HA 4.985 4.985 4.821 0.164 RESID 38 (W): C 177.071 177.071 176.086 0.985 RESID 38 (W): CA 58.818 58.818 57.487 1.331 RESID 38 (W): CB 30.624 30.624 30.532 0.092 RESID 38 (W): H 8.547 8.547 9.052 -0.505 RESID 39 (E): N 117.074 117.074 119.190 -2.116 RESID 39 (E): HA 4.451 4.451 4.554 -0.103 RESID 39 (E): C 175.702 175.702 176.379 -0.677 RESID 39 (E): CA 55.792 55.792 55.399 0.393 RESID 39 (E): CB 30.331 30.331 30.504 -0.173 RESID 39 (E): H 8.065 8.065 8.005 0.060 RESID 40 (R): N 125.177 125.177 122.174 3.003 RESID 40 (R): HA 2.664 2.664 3.734 -1.070 RESID 40 (R): C 174.604 174.604 174.755 -0.151 RESID 40 (R): CA 54.215 54.215 55.684 -1.469 RESID 40 (R): CB 30.063 30.063 28.936 1.127 RESID 40 (R): H 8.549 8.549 8.665 -0.116 RESID 41 (P): HA 3.931 3.931 4.102 -0.171 RESID 41 (P): C 175.431 175.431 175.584 -0.153 RESID 41 (P): CA 61.969 61.969 61.775 0.194 RESID 41 (P): CB 31.362 31.362 31.340 0.022 RESID 42 (S): N 115.527 115.527 114.078 1.449 RESID 42 (S): HA 4.321 4.321 4.433 -0.112 RESID 42 (S): C 173.826 173.826 173.934 -0.108 RESID 42 (S): CA 57.886 57.886 58.036 -0.150 RESID 42 (S): CB 64.524 64.524 63.004 1.520 RESID 42 (S): H 8.201 8.201 8.185 0.016 N HA C CA CB H RESID 3 (E): 3.533 -0.009 0.123 -0.464 -0.253 0.527 RESID 4 (H): 7.797 -0.101 1.343 2.018 -1.618 1.167 RESID 5 (M): 7.064 0.426 0.845 -1.074 1.624 -0.711 RESID 6 (A): 3.026 0.172 0.672 0.194 0.166 0.722 RESID 7 (D): -3.197 0.151 -1.129 -0.557 -0.360 -0.316 RESID 8 (E): 0.955 0.339 -0.677 -1.712 1.836 -0.261 RESID 9 (E): 2.573 0.070 -0.298 -0.973 0.516 0.066 RESID 10 (K): 7.142 -0.137 1.327 1.132 -2.082 0.776 RESID 11 (L): 2.211 0.467 -2.087 -1.377 1.764 0.111 RESID 12 (P): ----- 0.198 ----- 0.323 -1.115 ----- RESID 13 (P): ----- 0.082 -0.161 0.315 1.019 ----- RESID 14 (G): 0.908 ----- -0.637 0.391 ----- 0.553 RESID 15 (W): -3.722 0.159 0.647 0.005 1.710 -0.492 RESID 16 (E): 0.903 0.138 -0.759 0.058 0.482 0.993 RESID 17 (K): -0.816 -0.306 -0.602 -0.067 0.566 0.221 RESID 18 (R): 1.679 -0.157 -0.697 1.063 1.208 0.299 RESID 19 (M): -2.247 -0.112 1.293 -0.478 -1.407 -0.238 RESID 20 (E): 4.086 0.279 0.111 -0.489 -0.271 0.333 RESID 21 (R): 2.988 -0.109 ----- 1.294 0.377 0.334 RESID 22 (S): ----- -0.080 ----- 0.528 -0.654 ----- RESID 23 (S): 0.887 0.059 1.882 -0.189 -0.056 0.139 RESID 24 (G): 1.486 ----- 0.615 1.082 ----- -0.022 RESID 25 (R): -0.257 -0.406 0.372 2.936 0.088 0.373 RESID 26 (V): -2.650 0.194 -0.544 -1.467 0.906 -0.270 RESID 27 (Y): 0.181 0.406 -2.083 -0.393 0.560 0.102 RESID 28 (Y): 0.478 -0.169 -0.345 1.435 -0.393 0.065 RESID 29 (F): 2.305 0.430 -0.812 -0.617 0.843 -0.190 RESID 30 (N): 2.852 -0.155 -1.070 -0.206 0.300 0.143 RESID 31 (H): -3.772 -0.614 -0.188 -0.116 0.600 -0.606 RESID 32 (I): 1.417 0.125 0.960 -0.421 -0.898 0.119 RESID 33 (T): -3.908 -0.143 1.678 0.433 0.623 -0.011 RESID 34 (N): 0.332 -0.110 -0.067 0.599 0.281 0.265 RESID 35 (A): 1.853 -0.042 0.109 1.075 -0.404 -0.216 RESID 36 (S): 0.124 0.954 0.573 -0.974 0.428 0.099 RESID 37 (Q): -2.503 0.089 0.403 -0.917 -0.516 0.255 RESID 38 (W): -0.056 0.164 0.985 1.331 0.092 -0.505 RESID 39 (E): -2.116 -0.103 -0.677 0.393 -0.173 0.060 RESID 40 (R): 3.003 -1.070 -0.151 -1.469 1.127 -0.116 RESID 41 (P): ----- -0.171 -0.153 0.194 0.022 ----- RESID 42 (S): 1.449 -0.112 -0.108 -0.150 1.520 0.016 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 36 Average Difference: -1.000 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 43 Average Difference: -0.043 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 38 Average Difference: -0.017 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 41 Average Difference: -0.058 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 39 Average Difference: -0.215 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 36 Average Difference: -0.105 +/- 0.419 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.818 -0.455 RESID 2 (L): C 177.746 177.746 175.462 2.284 RESID 2 (L): CA 55.603 55.603 54.657 0.945 RESID 2 (L): CB 42.291 42.291 43.735 -1.444 RESID 3 (E): N 121.500 121.500 120.094 1.406 RESID 3 (E): HA 4.246 4.246 4.538 -0.292 RESID 3 (E): C 176.318 176.318 175.579 0.739 RESID 3 (E): CA 57.142 57.142 55.904 1.238 RESID 3 (E): CB 29.710 29.710 31.624 -1.914 RESID 3 (E): H 8.898 8.898 8.687 0.211 RESID 4 (H): N 120.262 120.262 120.420 -0.158 RESID 4 (H): HA 4.632 4.632 4.650 -0.018 RESID 4 (H): C 175.449 175.449 175.616 -0.167 RESID 4 (H): CA 56.614 56.614 57.517 -0.904 RESID 4 (H): CB 30.860 30.860 30.503 0.357 RESID 4 (H): H 8.307 8.307 8.663 -0.356 RESID 5 (M): N 122.219 122.219 119.600 2.619 RESID 5 (M): HA 4.473 4.473 4.593 -0.120 RESID 5 (M): C 175.854 175.854 175.094 0.760 RESID 5 (M): CA 55.366 55.366 55.024 0.342 RESID 5 (M): CB 32.921 32.921 31.944 0.977 RESID 5 (M): H 8.241 8.241 8.153 0.088 RESID 6 (A): N 125.321 125.321 127.227 -1.906 RESID 6 (A): HA 4.318 4.318 4.649 -0.331 RESID 6 (A): C 177.612 177.612 175.556 2.056 RESID 6 (A): CA 52.695 52.695 51.748 0.947 RESID 6 (A): CB 19.305 19.305 20.773 -1.468 RESID 6 (A): H 8.388 8.388 8.471 -0.083 RESID 7 (D): N 119.856 119.856 118.627 1.229 RESID 7 (D): HA 4.598 4.598 4.581 0.017 RESID 7 (D): C 176.539 176.539 176.882 -0.343 RESID 7 (D): CA 54.582 54.582 54.556 0.026 RESID 7 (D): CB 41.228 41.228 41.706 -0.478 RESID 7 (D): H 8.389 8.389 8.758 -0.369 RESID 8 (E): N 121.214 121.214 121.039 0.175 RESID 8 (E): HA 4.283 4.283 3.983 0.300 RESID 8 (E): C 176.568 176.568 177.688 -1.120 RESID 8 (E): CA 56.778 56.778 58.573 -1.795 RESID 8 (E): CB 30.375 30.375 28.716 1.659 RESID 8 (E): H 8.418 8.418 8.744 -0.326 RESID 9 (E): N 122.013 122.013 118.754 3.259 RESID 9 (E): HA 4.263 4.263 4.229 0.034 RESID 9 (E): C 176.229 176.229 177.090 -0.861 RESID 9 (E): CA 56.476 56.476 57.465 -0.989 RESID 9 (E): CB 30.398 30.398 29.498 0.900 RESID 9 (E): H 8.432 8.432 8.502 -0.070 RESID 10 (K): N 123.906 123.906 121.171 2.735 RESID 10 (K): HA 4.322 4.322 4.274 0.048 RESID 10 (K): C 176.291 176.291 176.507 -0.216 RESID 10 (K): CA 56.395 56.395 54.894 1.501 RESID 10 (K): CB 32.633 32.633 30.623 2.010 RESID 10 (K): H 8.355 8.355 7.709 0.646 RESID 11 (L): N 125.459 125.459 124.731 0.728 RESID 11 (L): HA 4.702 4.702 4.099 0.603 RESID 11 (L): C 174.150 174.150 175.900 -1.750 RESID 11 (L): CA 52.658 52.658 53.301 -0.643 RESID 11 (L): CB 42.450 42.450 40.352 2.098 RESID 11 (L): H 8.640 8.640 7.688 0.952 RESID 12 (P): HA 4.884 4.884 4.685 0.199 RESID 12 (P): CA 61.546 61.546 61.338 0.208 RESID 12 (P): CB 29.864 29.864 30.816 -0.952 RESID 13 (P): HA 4.388 4.388 4.317 0.071 RESID 13 (P): C 177.111 177.111 177.876 -0.765 RESID 13 (P): CA 64.395 64.395 63.719 0.676 RESID 13 (P): CB 32.017 32.017 32.083 -0.066 RESID 14 (G): N 111.924 111.924 108.425 3.499 RESID 14 (G): C 172.870 172.870 173.633 -0.763 RESID 14 (G): CA 45.003 45.003 44.955 0.048 RESID 14 (G): H 8.807 8.807 8.646 0.161 RESID 15 (W): N 117.136 117.136 120.788 -3.652 RESID 15 (W): HA 5.326 5.326 5.209 0.117 RESID 15 (W): C 176.588 176.588 176.503 0.085 RESID 15 (W): CA 57.191 57.191 56.842 0.349 RESID 15 (W): CB 32.599 32.599 30.722 1.877 RESID 15 (W): H 7.409 7.409 7.565 -0.156 RESID 16 (E): N 120.872 120.872 120.651 0.221 RESID 16 (E): HA 4.875 4.875 4.834 0.041 RESID 16 (E): C 174.090 174.090 175.192 -1.102 RESID 16 (E): CA 54.801 54.801 55.172 -0.371 RESID 16 (E): CB 34.718 34.718 34.561 0.157 RESID 16 (E): H 9.858 9.858 9.269 0.589 RESID 17 (K): N 125.521 125.521 127.155 -1.634 RESID 17 (K): HA 4.453 4.453 4.867 -0.414 RESID 17 (K): C 175.474 175.474 176.116 -0.642 RESID 17 (K): CA 56.241 56.241 56.686 -0.445 RESID 17 (K): CB 33.977 33.977 33.117 0.860 RESID 17 (K): H 8.980 8.980 8.783 0.197 RESID 18 (R): N 127.083 127.083 125.407 1.676 RESID 18 (R): HA 4.453 4.453 4.684 -0.231 RESID 18 (R): C 173.135 173.135 173.734 -0.599 RESID 18 (R): CA 54.612 54.612 53.633 0.979 RESID 18 (R): CB 34.628 34.628 33.977 0.651 RESID 18 (R): H 8.829 8.829 8.728 0.101 RESID 19 (M): N 117.317 117.317 119.457 -2.140 RESID 19 (M): HA 5.027 5.027 5.236 -0.209 RESID 19 (M): C 176.132 176.132 174.897 1.235 RESID 19 (M): CA 54.195 54.195 54.465 -0.270 RESID 19 (M): CB 35.215 35.215 36.772 -1.556 RESID 19 (M): H 8.131 8.131 8.380 -0.249 RESID 20 (E): N 129.506 129.506 124.933 4.573 RESID 20 (E): HA 4.589 4.589 4.450 0.139 RESID 20 (E): C 176.857 176.857 177.229 -0.372 RESID 20 (E): CA 56.589 56.589 56.566 0.023 RESID 20 (E): CB 30.159 30.159 30.455 -0.296 RESID 20 (E): H 9.531 9.531 8.928 0.603 RESID 21 (R): N 129.016 129.016 124.713 4.303 RESID 21 (R): HA 3.993 3.993 4.152 -0.159 RESID 21 (R): CA 59.608 59.608 58.363 1.245 RESID 21 (R): CB 30.092 30.092 29.317 0.775 RESID 21 (R): H 8.991 8.991 8.754 0.237 RESID 22 (S): HA 4.244 4.244 4.334 -0.090 RESID 22 (S): CA 61.081 61.081 60.290 0.791 RESID 22 (S): CB 62.480 62.480 63.060 -0.580 RESID 23 (S): N 114.105 114.105 114.274 -0.169 RESID 23 (S): HA 4.628 4.628 4.603 0.025 RESID 23 (S): C 176.288 176.288 174.167 2.121 RESID 23 (S): CA 58.442 58.442 58.414 0.028 RESID 23 (S): CB 65.782 65.782 66.240 -0.459 RESID 23 (S): H 7.884 7.884 7.628 0.256 RESID 24 (G): N 113.237 113.237 111.818 1.419 RESID 24 (G): C 173.669 173.669 173.434 0.235 RESID 24 (G): CA 46.148 46.148 45.461 0.687 RESID 24 (G): H 8.434 8.434 8.367 0.067 RESID 25 (R): N 120.269 120.269 120.950 -0.681 RESID 25 (R): HA 4.405 4.405 4.825 -0.420 RESID 25 (R): C 175.948 175.948 175.310 0.638 RESID 25 (R): CA 56.885 56.885 54.241 2.644 RESID 25 (R): CB 32.720 32.720 33.457 -0.737 RESID 25 (R): H 8.058 8.058 7.654 0.404 RESID 26 (V): N 124.651 124.651 127.589 -2.938 RESID 26 (V): HA 4.742 4.742 4.702 0.040 RESID 26 (V): C 175.406 175.406 175.657 -0.251 RESID 26 (V): CA 62.166 62.166 63.181 -1.015 RESID 26 (V): CB 33.116 33.116 32.400 0.716 RESID 26 (V): H 8.508 8.508 8.770 -0.262 RESID 27 (Y): N 121.966 121.966 120.617 1.349 RESID 27 (Y): HA 4.882 4.882 4.469 0.413 RESID 27 (Y): C 170.726 170.726 172.077 -1.351 RESID 27 (Y): CA 55.455 55.455 55.889 -0.434 RESID 27 (Y): CB 39.688 39.688 38.718 0.970 RESID 27 (Y): H 8.664 8.664 8.651 0.013 RESID 28 (Y): N 116.945 116.945 116.839 0.106 RESID 28 (Y): HA 5.271 5.271 5.372 -0.101 RESID 28 (Y): C 174.230 174.230 174.618 -0.388 RESID 28 (Y): CA 57.206 57.206 55.746 1.460 RESID 28 (Y): CB 41.348 41.348 41.126 0.222 RESID 28 (Y): H 9.005 9.005 8.865 0.140 RESID 29 (F): N 124.745 124.745 122.937 1.808 RESID 29 (F): HA 5.609 5.609 5.197 0.412 RESID 29 (F): C 172.658 172.658 173.355 -0.697 RESID 29 (F): CA 56.012 56.012 56.333 -0.321 RESID 29 (F): CB 44.437 44.437 43.464 0.973 RESID 29 (F): H 9.452 9.452 9.512 -0.060 RESID 30 (N): N 128.963 128.963 126.057 2.906 RESID 30 (N): HA 4.446 4.446 4.430 0.016 RESID 30 (N): C 174.664 174.664 175.595 -0.931 RESID 30 (N): CA 50.619 50.619 50.691 -0.072 RESID 30 (N): CB 38.173 38.173 37.815 0.358 RESID 30 (N): H 8.122 8.122 7.982 0.140 RESID 31 (H): N 121.463 121.463 124.556 -3.093 RESID 31 (H): HA 4.118 4.118 4.461 -0.343 RESID 31 (H): C 176.235 176.235 176.413 -0.178 RESID 31 (H): CA 57.859 57.859 57.733 0.126 RESID 31 (H): CB 30.471 30.471 29.695 0.776 RESID 31 (H): H 8.207 8.207 8.747 -0.540 RESID 32 (I): N 121.544 121.544 119.230 2.314 RESID 32 (I): HA 3.861 3.861 3.722 0.139 RESID 32 (I): C 178.224 178.224 177.367 0.857 RESID 32 (I): CA 63.411 63.411 63.895 -0.484 RESID 32 (I): CB 37.198 37.198 38.128 -0.930 RESID 32 (I): H 8.264 8.264 8.169 0.095 RESID 33 (T): N 107.975 107.975 112.156 -4.181 RESID 33 (T): HA 4.119 4.119 4.301 -0.182 RESID 33 (T): C 176.113 176.113 174.524 1.589 RESID 33 (T): CA 61.307 61.307 61.553 -0.246 RESID 33 (T): CB 70.083 70.083 69.388 0.695 RESID 33 (T): H 7.434 7.434 7.414 0.020 RESID 34 (N): N 118.294 118.294 117.151 1.143 RESID 34 (N): HA 4.122 4.122 3.955 0.167 RESID 34 (N): C 173.358 173.358 173.905 -0.547 RESID 34 (N): CA 55.048 55.048 53.588 1.460 RESID 34 (N): CB 37.600 37.600 37.818 -0.218 RESID 34 (N): H 8.094 8.094 8.119 -0.025 RESID 35 (A): N 121.778 121.778 120.339 1.439 RESID 35 (A): HA 4.453 4.453 4.371 0.082 RESID 35 (A): C 175.421 175.421 175.661 -0.240 RESID 35 (A): CA 52.057 52.057 51.948 0.109 RESID 35 (A): CB 20.874 20.874 20.229 0.645 RESID 35 (A): H 7.132 7.132 7.120 0.012 RESID 36 (S): N 112.243 112.243 111.499 0.744 RESID 36 (S): HA 6.027 6.027 5.166 0.861 RESID 36 (S): C 174.068 174.068 173.559 0.509 RESID 36 (S): CA 56.932 56.932 58.028 -1.095 RESID 36 (S): CB 66.691 66.691 66.074 0.617 RESID 36 (S): H 8.293 8.293 8.245 0.048 RESID 37 (Q): N 116.909 116.909 119.733 -2.824 RESID 37 (Q): HA 4.862 4.862 4.656 0.206 RESID 37 (Q): C 174.646 174.646 174.323 0.323 RESID 37 (Q): CA 54.778 54.778 55.200 -0.422 RESID 37 (Q): CB 32.052 32.052 32.330 -0.278 RESID 37 (Q): H 9.371 9.371 9.282 0.089 RESID 38 (W): N 120.433 120.433 120.060 0.373 RESID 38 (W): HA 4.985 4.985 4.655 0.330 RESID 38 (W): C 177.071 177.071 176.566 0.505 RESID 38 (W): CA 58.818 58.818 57.500 1.318 RESID 38 (W): CB 30.624 30.624 30.702 -0.078 RESID 38 (W): H 8.547 8.547 8.830 -0.283 RESID 39 (E): N 117.074 117.074 119.941 -2.867 RESID 39 (E): HA 4.451 4.451 4.466 -0.015 RESID 39 (E): C 175.702 175.702 176.524 -0.822 RESID 39 (E): CA 55.792 55.792 55.655 0.137 RESID 39 (E): CB 30.331 30.331 30.544 -0.213 RESID 39 (E): H 8.065 8.065 7.917 0.148 RESID 40 (R): N 125.177 125.177 122.939 2.238 RESID 40 (R): HA 2.664 2.664 4.007 -1.343 RESID 40 (R): C 174.604 174.604 174.877 -0.273 RESID 40 (R): CA 54.215 54.215 55.201 -0.986 RESID 40 (R): CB 30.063 30.063 29.456 0.607 RESID 40 (R): H 8.549 8.549 8.556 -0.007 RESID 41 (P): HA 3.931 3.931 4.127 -0.196 RESID 41 (P): C 175.431 175.431 175.853 -0.422 RESID 41 (P): CA 61.969 61.969 61.812 0.157 RESID 41 (P): CB 31.362 31.362 31.395 -0.033 RESID 42 (S): N 115.527 115.527 113.082 2.445 RESID 42 (S): HA 4.321 4.321 4.386 -0.065 RESID 42 (S): C 173.826 173.826 174.098 -0.272 RESID 42 (S): CA 57.886 57.886 57.642 0.244 RESID 42 (S): CB 64.524 64.524 63.729 0.795 RESID 42 (S): H 8.201 8.201 8.145 0.056 N HA C CA CB H RESID 3 (E): 1.406 -0.292 0.739 1.238 -1.914 0.211 RESID 4 (H): -0.158 -0.018 -0.167 -0.904 0.357 -0.356 RESID 5 (M): 2.619 -0.120 0.760 0.342 0.977 0.088 RESID 6 (A): -1.906 -0.331 2.056 0.947 -1.468 -0.083 RESID 7 (D): 1.229 0.017 -0.343 0.026 -0.478 -0.369 RESID 8 (E): 0.175 0.300 -1.120 -1.795 1.659 -0.326 RESID 9 (E): 3.259 0.034 -0.861 -0.989 0.900 -0.070 RESID 10 (K): 2.735 0.048 -0.216 1.501 2.010 0.646 RESID 11 (L): 0.728 0.603 -1.750 -0.643 2.098 0.952 RESID 12 (P): ----- 0.199 ----- 0.208 -0.952 ----- RESID 13 (P): ----- 0.071 -0.765 0.676 -0.066 ----- RESID 14 (G): 3.499 ----- -0.763 0.048 ----- 0.161 RESID 15 (W): -3.652 0.117 0.085 0.349 1.877 -0.156 RESID 16 (E): 0.221 0.041 -1.102 -0.371 0.157 0.589 RESID 17 (K): -1.634 -0.414 -0.642 -0.445 0.860 0.197 RESID 18 (R): 1.676 -0.231 -0.599 0.979 0.651 0.101 RESID 19 (M): -2.140 -0.209 1.235 -0.270 -1.556 -0.249 RESID 20 (E): 4.573 0.139 -0.372 0.023 -0.296 0.603 RESID 21 (R): 4.303 -0.159 ----- 1.245 0.775 0.237 RESID 22 (S): ----- -0.090 ----- 0.791 -0.580 ----- RESID 23 (S): -0.169 0.025 2.121 0.028 -0.459 0.256 RESID 24 (G): 1.419 ----- 0.235 0.687 ----- 0.067 RESID 25 (R): -0.681 -0.420 0.638 2.644 -0.737 0.404 RESID 26 (V): -2.938 0.040 -0.251 -1.015 0.716 -0.262 RESID 27 (Y): 1.349 0.413 -1.351 -0.434 0.970 0.013 RESID 28 (Y): 0.106 -0.101 -0.388 1.460 0.222 0.140 RESID 29 (F): 1.808 0.412 -0.697 -0.321 0.973 -0.060 RESID 30 (N): 2.906 0.016 -0.931 -0.072 0.358 0.140 RESID 31 (H): -3.093 -0.343 -0.178 0.126 0.776 -0.540 RESID 32 (I): 2.314 0.139 0.857 -0.484 -0.930 0.095 RESID 33 (T): -4.181 -0.182 1.589 -0.246 0.695 0.020 RESID 34 (N): 1.143 0.167 -0.547 1.460 -0.218 -0.025 RESID 35 (A): 1.439 0.082 -0.240 0.109 0.645 0.012 RESID 36 (S): 0.744 0.861 0.509 -1.095 0.617 0.048 RESID 37 (Q): -2.824 0.206 0.323 -0.422 -0.278 0.089 RESID 38 (W): 0.373 0.330 0.505 1.318 -0.078 -0.283 RESID 39 (E): -2.867 -0.015 -0.822 0.137 -0.213 0.148 RESID 40 (R): 2.238 -1.343 -0.273 -0.986 0.607 -0.007 RESID 41 (P): ----- -0.196 -0.422 0.157 -0.033 ----- RESID 42 (S): 2.445 -0.065 -0.272 0.244 0.795 0.056 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 36 Average Difference: -0.513 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 43 Average Difference: -0.030 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 38 Average Difference: 0.030 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 0.895 ppm Count: 41 Average Difference: -0.176 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 39 Average Difference: -0.205 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 36 Average Difference: -0.069 +/- 0.306 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.878 -0.515 RESID 2 (L): C 177.746 177.746 175.578 2.168 RESID 2 (L): CA 55.603 55.603 53.606 1.997 RESID 2 (L): CB 42.291 42.291 44.375 -2.084 RESID 3 (E): N 121.500 121.500 120.366 1.134 RESID 3 (E): HA 4.246 4.246 4.590 -0.344 RESID 3 (E): C 176.318 176.318 175.204 1.114 RESID 3 (E): CA 57.142 57.142 55.983 1.159 RESID 3 (E): CB 29.710 29.710 30.520 -0.810 RESID 3 (E): H 8.898 8.898 8.467 0.431 RESID 4 (H): N 120.262 120.262 118.227 2.035 RESID 4 (H): HA 4.632 4.632 4.824 -0.192 RESID 4 (H): C 175.449 175.449 174.568 0.881 RESID 4 (H): CA 56.614 56.614 55.194 1.420 RESID 4 (H): CB 30.860 30.860 29.854 1.006 RESID 4 (H): H 8.307 8.307 7.988 0.319 RESID 5 (M): N 122.219 122.219 120.509 1.710 RESID 5 (M): HA 4.473 4.473 4.526 -0.053 RESID 5 (M): C 175.854 175.854 175.682 0.172 RESID 5 (M): CA 55.366 55.366 55.397 -0.031 RESID 5 (M): CB 32.921 32.921 32.918 0.003 RESID 5 (M): H 8.241 8.241 8.684 -0.443 RESID 6 (A): N 125.321 125.321 122.622 2.699 RESID 6 (A): HA 4.318 4.318 4.751 -0.433 RESID 6 (A): C 177.612 177.612 175.769 1.843 RESID 6 (A): CA 52.695 52.695 51.622 1.073 RESID 6 (A): CB 19.305 19.305 21.232 -1.927 RESID 6 (A): H 8.388 8.388 8.610 -0.222 RESID 7 (D): N 119.856 119.856 116.688 3.168 RESID 7 (D): HA 4.598 4.598 4.640 -0.042 RESID 7 (D): C 176.539 176.539 177.169 -0.630 RESID 7 (D): CA 54.582 54.582 54.835 -0.253 RESID 7 (D): CB 41.228 41.228 41.297 -0.069 RESID 7 (D): H 8.389 8.389 8.551 -0.162 RESID 8 (E): N 121.214 121.214 120.239 0.975 RESID 8 (E): HA 4.283 4.283 3.960 0.323 RESID 8 (E): C 176.568 176.568 178.278 -1.710 RESID 8 (E): CA 56.778 56.778 58.681 -1.903 RESID 8 (E): CB 30.375 30.375 28.763 1.612 RESID 8 (E): H 8.418 8.418 8.916 -0.498 RESID 9 (E): N 122.013 122.013 119.538 2.475 RESID 9 (E): HA 4.263 4.263 4.178 0.085 RESID 9 (E): C 176.229 176.229 177.036 -0.807 RESID 9 (E): CA 56.476 56.476 58.110 -1.634 RESID 9 (E): CB 30.398 30.398 29.384 1.014 RESID 9 (E): H 8.432 8.432 8.626 -0.194 RESID 10 (K): N 123.906 123.906 120.950 2.956 RESID 10 (K): HA 4.322 4.322 4.250 0.072 RESID 10 (K): C 176.291 176.291 176.358 -0.067 RESID 10 (K): CA 56.395 56.395 56.011 0.384 RESID 10 (K): CB 32.633 32.633 31.551 1.082 RESID 10 (K): H 8.355 8.355 7.660 0.695 RESID 11 (L): N 125.459 125.459 126.982 -1.523 RESID 11 (L): HA 4.702 4.702 4.017 0.685 RESID 11 (L): C 174.150 174.150 176.056 -1.906 RESID 11 (L): CA 52.658 52.658 53.522 -0.864 RESID 11 (L): CB 42.450 42.450 40.516 1.934 RESID 11 (L): H 8.640 8.640 8.152 0.488 RESID 12 (P): HA 4.884 4.884 4.636 0.248 RESID 12 (P): CA 61.546 61.546 61.337 0.210 RESID 12 (P): CB 29.864 29.864 30.957 -1.093 RESID 13 (P): HA 4.388 4.388 4.320 0.068 RESID 13 (P): C 177.111 177.111 177.441 -0.330 RESID 13 (P): CA 64.395 64.395 64.027 0.368 RESID 13 (P): CB 32.017 32.017 31.364 0.653 RESID 14 (G): N 111.924 111.924 110.692 1.232 RESID 14 (G): C 172.870 172.870 173.481 -0.611 RESID 14 (G): CA 45.003 45.003 44.517 0.486 RESID 14 (G): H 8.807 8.807 8.471 0.336 RESID 15 (W): N 117.136 117.136 121.057 -3.921 RESID 15 (W): HA 5.326 5.326 5.274 0.052 RESID 15 (W): C 176.588 176.588 175.856 0.732 RESID 15 (W): CA 57.191 57.191 57.025 0.166 RESID 15 (W): CB 32.599 32.599 30.981 1.618 RESID 15 (W): H 7.409 7.409 7.874 -0.465 RESID 16 (E): N 120.872 120.872 120.147 0.725 RESID 16 (E): HA 4.875 4.875 4.709 0.166 RESID 16 (E): C 174.090 174.090 174.938 -0.848 RESID 16 (E): CA 54.801 54.801 54.896 -0.095 RESID 16 (E): CB 34.718 34.718 34.160 0.558 RESID 16 (E): H 9.858 9.858 9.058 0.800 RESID 17 (K): N 125.521 125.521 126.554 -1.033 RESID 17 (K): HA 4.453 4.453 4.825 -0.372 RESID 17 (K): C 175.474 175.474 176.256 -0.782 RESID 17 (K): CA 56.241 56.241 56.822 -0.581 RESID 17 (K): CB 33.977 33.977 33.535 0.442 RESID 17 (K): H 8.980 8.980 8.745 0.235 RESID 18 (R): N 127.083 127.083 125.329 1.754 RESID 18 (R): HA 4.453 4.453 4.662 -0.209 RESID 18 (R): C 173.135 173.135 173.815 -0.680 RESID 18 (R): CA 54.612 54.612 53.543 1.069 RESID 18 (R): CB 34.628 34.628 33.992 0.636 RESID 18 (R): H 8.829 8.829 8.853 -0.024 RESID 19 (M): N 117.317 117.317 120.015 -2.698 RESID 19 (M): HA 5.027 5.027 5.155 -0.128 RESID 19 (M): C 176.132 176.132 174.712 1.420 RESID 19 (M): CA 54.195 54.195 54.708 -0.513 RESID 19 (M): CB 35.215 35.215 36.109 -0.894 RESID 19 (M): H 8.131 8.131 8.474 -0.343 RESID 20 (E): N 129.506 129.506 125.102 4.404 RESID 20 (E): HA 4.589 4.589 4.536 0.053 RESID 20 (E): C 176.857 176.857 177.290 -0.433 RESID 20 (E): CA 56.589 56.589 56.058 0.531 RESID 20 (E): CB 30.159 30.159 30.990 -0.831 RESID 20 (E): H 9.531 9.531 8.839 0.692 RESID 21 (R): N 129.016 129.016 124.085 4.931 RESID 21 (R): HA 3.993 3.993 4.196 -0.203 RESID 21 (R): CA 59.608 59.608 57.456 2.151 RESID 21 (R): CB 30.092 30.092 29.556 0.535 RESID 21 (R): H 8.991 8.991 8.708 0.283 RESID 22 (S): HA 4.244 4.244 4.277 -0.033 RESID 22 (S): CA 61.081 61.081 60.396 0.685 RESID 22 (S): CB 62.480 62.480 63.278 -0.798 RESID 23 (S): N 114.105 114.105 113.178 0.927 RESID 23 (S): HA 4.628 4.628 4.584 0.044 RESID 23 (S): C 176.288 176.288 173.612 2.676 RESID 23 (S): CA 58.442 58.442 58.390 0.052 RESID 23 (S): CB 65.782 65.782 65.000 0.782 RESID 23 (S): H 7.884 7.884 7.913 -0.029 RESID 24 (G): N 113.237 113.237 111.146 2.091 RESID 24 (G): C 173.669 173.669 173.274 0.395 RESID 24 (G): CA 46.148 46.148 45.277 0.871 RESID 24 (G): H 8.434 8.434 7.982 0.452 RESID 25 (R): N 120.269 120.269 120.863 -0.594 RESID 25 (R): HA 4.405 4.405 4.811 -0.406 RESID 25 (R): C 175.948 175.948 175.334 0.614 RESID 25 (R): CA 56.885 56.885 54.431 2.454 RESID 25 (R): CB 32.720 32.720 33.119 -0.399 RESID 25 (R): H 8.058 8.058 7.671 0.387 RESID 26 (V): N 124.651 124.651 127.746 -3.095 RESID 26 (V): HA 4.742 4.742 4.689 0.053 RESID 26 (V): C 175.406 175.406 175.937 -0.531 RESID 26 (V): CA 62.166 62.166 62.386 -0.220 RESID 26 (V): CB 33.116 33.116 31.814 1.302 RESID 26 (V): H 8.508 8.508 8.784 -0.276 RESID 27 (Y): N 121.966 121.966 122.939 -0.973 RESID 27 (Y): HA 4.882 4.882 4.450 0.432 RESID 27 (Y): C 170.726 170.726 172.413 -1.687 RESID 27 (Y): CA 55.455 55.455 55.928 -0.473 RESID 27 (Y): CB 39.688 39.688 39.104 0.584 RESID 27 (Y): H 8.664 8.664 8.854 -0.190 RESID 28 (Y): N 116.945 116.945 116.855 0.090 RESID 28 (Y): HA 5.271 5.271 5.299 -0.028 RESID 28 (Y): C 174.230 174.230 174.532 -0.302 RESID 28 (Y): CA 57.206 57.206 55.577 1.629 RESID 28 (Y): CB 41.348 41.348 41.162 0.186 RESID 28 (Y): H 9.005 9.005 9.024 -0.019 RESID 29 (F): N 124.745 124.745 122.966 1.779 RESID 29 (F): HA 5.609 5.609 5.173 0.436 RESID 29 (F): C 172.658 172.658 173.424 -0.766 RESID 29 (F): CA 56.012 56.012 56.300 -0.288 RESID 29 (F): CB 44.437 44.437 43.484 0.953 RESID 29 (F): H 9.452 9.452 9.518 -0.066 RESID 30 (N): N 128.963 128.963 125.800 3.163 RESID 30 (N): HA 4.446 4.446 4.487 -0.041 RESID 30 (N): C 174.664 174.664 175.349 -0.685 RESID 30 (N): CA 50.619 50.619 50.695 -0.076 RESID 30 (N): CB 38.173 38.173 37.948 0.225 RESID 30 (N): H 8.122 8.122 7.936 0.186 RESID 31 (H): N 121.463 121.463 124.854 -3.391 RESID 31 (H): HA 4.118 4.118 4.735 -0.617 RESID 31 (H): C 176.235 176.235 176.318 -0.083 RESID 31 (H): CA 57.859 57.859 57.759 0.100 RESID 31 (H): CB 30.471 30.471 29.948 0.523 RESID 31 (H): H 8.207 8.207 9.011 -0.804 RESID 32 (I): N 121.544 121.544 120.753 0.791 RESID 32 (I): HA 3.861 3.861 3.754 0.107 RESID 32 (I): C 178.224 178.224 177.376 0.848 RESID 32 (I): CA 63.411 63.411 63.779 -0.368 RESID 32 (I): CB 37.198 37.198 38.117 -0.919 RESID 32 (I): H 8.264 8.264 8.109 0.155 RESID 33 (T): N 107.975 107.975 111.615 -3.640 RESID 33 (T): HA 4.119 4.119 4.255 -0.136 RESID 33 (T): C 176.113 176.113 174.391 1.722 RESID 33 (T): CA 61.307 61.307 61.238 0.069 RESID 33 (T): CB 70.083 70.083 69.126 0.957 RESID 33 (T): H 7.434 7.434 7.369 0.065 RESID 34 (N): N 118.294 118.294 116.750 1.544 RESID 34 (N): HA 4.122 4.122 4.132 -0.010 RESID 34 (N): C 173.358 173.358 173.889 -0.531 RESID 34 (N): CA 55.048 55.048 53.659 1.389 RESID 34 (N): CB 37.600 37.600 37.893 -0.293 RESID 34 (N): H 8.094 8.094 7.974 0.120 RESID 35 (A): N 121.778 121.778 120.243 1.535 RESID 35 (A): HA 4.453 4.453 4.443 0.010 RESID 35 (A): C 175.421 175.421 175.444 -0.023 RESID 35 (A): CA 52.057 52.057 51.585 0.472 RESID 35 (A): CB 20.874 20.874 20.587 0.287 RESID 35 (A): H 7.132 7.132 7.124 0.008 RESID 36 (S): N 112.243 112.243 111.739 0.504 RESID 36 (S): HA 6.027 6.027 5.158 0.869 RESID 36 (S): C 174.068 174.068 173.323 0.745 RESID 36 (S): CA 56.932 56.932 57.580 -0.648 RESID 36 (S): CB 66.691 66.691 65.940 0.751 RESID 36 (S): H 8.293 8.293 8.327 -0.034 RESID 37 (Q): N 116.909 116.909 118.263 -1.354 RESID 37 (Q): HA 4.862 4.862 4.598 0.264 RESID 37 (Q): C 174.646 174.646 174.411 0.235 RESID 37 (Q): CA 54.778 54.778 55.694 -0.916 RESID 37 (Q): CB 32.052 32.052 33.235 -1.183 RESID 37 (Q): H 9.371 9.371 8.967 0.404 RESID 38 (W): N 120.433 120.433 119.547 0.886 RESID 38 (W): HA 4.985 4.985 4.585 0.400 RESID 38 (W): C 177.071 177.071 175.878 1.193 RESID 38 (W): CA 58.818 58.818 58.181 0.637 RESID 38 (W): CB 30.624 30.624 30.212 0.412 RESID 38 (W): H 8.547 8.547 8.976 -0.429 RESID 39 (E): N 117.074 117.074 119.697 -2.623 RESID 39 (E): HA 4.451 4.451 4.466 -0.015 RESID 39 (E): C 175.702 175.702 176.760 -1.058 RESID 39 (E): CA 55.792 55.792 56.344 -0.552 RESID 39 (E): CB 30.331 30.331 30.105 0.226 RESID 39 (E): H 8.065 8.065 8.098 -0.033 RESID 40 (R): N 125.177 125.177 123.785 1.392 RESID 40 (R): HA 2.664 2.664 4.166 -1.502 RESID 40 (R): C 174.604 174.604 174.804 -0.200 RESID 40 (R): CA 54.215 54.215 55.409 -1.194 RESID 40 (R): CB 30.063 30.063 29.664 0.399 RESID 40 (R): H 8.549 8.549 8.580 -0.031 RESID 41 (P): HA 3.931 3.931 4.136 -0.205 RESID 41 (P): C 175.431 175.431 175.393 0.038 RESID 41 (P): CA 61.969 61.969 61.980 -0.011 RESID 41 (P): CB 31.362 31.362 31.311 0.051 RESID 42 (S): N 115.527 115.527 112.237 3.290 RESID 42 (S): HA 4.321 4.321 4.445 -0.124 RESID 42 (S): C 173.826 173.826 174.011 -0.185 RESID 42 (S): CA 57.886 57.886 57.534 0.352 RESID 42 (S): CB 64.524 64.524 65.151 -0.627 RESID 42 (S): H 8.201 8.201 7.917 0.284 N HA C CA CB H RESID 3 (E): 1.134 -0.344 1.114 1.159 -0.810 0.431 RESID 4 (H): 2.035 -0.192 0.881 1.420 1.006 0.319 RESID 5 (M): 1.710 -0.053 0.172 -0.031 0.003 -0.443 RESID 6 (A): 2.699 -0.433 1.843 1.073 -1.927 -0.222 RESID 7 (D): 3.168 -0.042 -0.630 -0.253 -0.069 -0.162 RESID 8 (E): 0.975 0.323 -1.710 -1.903 1.612 -0.498 RESID 9 (E): 2.475 0.085 -0.807 -1.634 1.014 -0.194 RESID 10 (K): 2.956 0.072 -0.067 0.384 1.082 0.695 RESID 11 (L): -1.523 0.685 -1.906 -0.864 1.934 0.488 RESID 12 (P): ----- 0.248 ----- 0.210 -1.093 ----- RESID 13 (P): ----- 0.068 -0.330 0.368 0.653 ----- RESID 14 (G): 1.232 ----- -0.611 0.486 ----- 0.336 RESID 15 (W): -3.921 0.052 0.732 0.166 1.618 -0.465 RESID 16 (E): 0.725 0.166 -0.848 -0.095 0.558 0.800 RESID 17 (K): -1.033 -0.372 -0.782 -0.581 0.442 0.235 RESID 18 (R): 1.754 -0.209 -0.680 1.069 0.636 -0.024 RESID 19 (M): -2.698 -0.128 1.420 -0.513 -0.894 -0.343 RESID 20 (E): 4.404 0.053 -0.433 0.531 -0.831 0.692 RESID 21 (R): 4.931 -0.203 ----- 2.151 0.535 0.283 RESID 22 (S): ----- -0.033 ----- 0.685 -0.798 ----- RESID 23 (S): 0.927 0.044 2.676 0.052 0.782 -0.029 RESID 24 (G): 2.091 ----- 0.395 0.871 ----- 0.452 RESID 25 (R): -0.594 -0.406 0.614 2.454 -0.399 0.387 RESID 26 (V): -3.095 0.053 -0.531 -0.220 1.302 -0.276 RESID 27 (Y): -0.973 0.432 -1.687 -0.473 0.584 -0.190 RESID 28 (Y): 0.090 -0.028 -0.302 1.629 0.186 -0.019 RESID 29 (F): 1.779 0.436 -0.766 -0.288 0.953 -0.066 RESID 30 (N): 3.163 -0.041 -0.685 -0.076 0.225 0.186 RESID 31 (H): -3.391 -0.617 -0.083 0.100 0.523 -0.804 RESID 32 (I): 0.791 0.107 0.848 -0.368 -0.919 0.155 RESID 33 (T): -3.640 -0.136 1.722 0.069 0.957 0.065 RESID 34 (N): 1.544 -0.010 -0.531 1.389 -0.293 0.120 RESID 35 (A): 1.535 0.010 -0.023 0.472 0.287 0.008 RESID 36 (S): 0.504 0.869 0.745 -0.648 0.751 -0.034 RESID 37 (Q): -1.354 0.264 0.235 -0.916 -1.183 0.404 RESID 38 (W): 0.886 0.400 1.193 0.637 0.412 -0.429 RESID 39 (E): -2.623 -0.015 -1.058 -0.552 0.226 -0.033 RESID 40 (R): 1.392 -1.502 -0.200 -1.194 0.399 -0.031 RESID 41 (P): ----- -0.205 0.038 -0.011 0.051 ----- RESID 42 (S): 3.290 -0.124 -0.185 0.352 -0.627 0.284 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 36 Average Difference: -0.648 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 43 Average Difference: -0.000 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 38 Average Difference: -0.051 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 41 Average Difference: -0.222 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 39 Average Difference: -0.174 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 36 Average Difference: -0.058 +/- 0.369 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.638 -0.275 RESID 2 (L): C 177.746 177.746 176.697 1.049 RESID 2 (L): CA 55.603 55.603 55.289 0.313 RESID 2 (L): CB 42.291 42.291 42.614 -0.323 RESID 3 (E): N 121.500 121.500 119.006 2.494 RESID 3 (E): HA 4.246 4.246 4.303 -0.057 RESID 3 (E): C 176.318 176.318 176.292 0.026 RESID 3 (E): CA 57.142 57.142 56.535 0.606 RESID 3 (E): CB 29.710 29.710 30.053 -0.344 RESID 3 (E): H 8.898 8.898 8.461 0.437 RESID 4 (H): N 120.262 120.262 119.101 1.161 RESID 4 (H): HA 4.632 4.632 4.752 -0.120 RESID 4 (H): C 175.449 175.449 175.038 0.411 RESID 4 (H): CA 56.614 56.614 54.660 1.954 RESID 4 (H): CB 30.860 30.860 30.764 0.096 RESID 4 (H): H 8.307 8.307 7.919 0.388 RESID 5 (M): N 122.219 122.219 124.167 -1.948 RESID 5 (M): HA 4.473 4.473 4.651 -0.178 RESID 5 (M): C 175.854 175.854 174.642 1.212 RESID 5 (M): CA 55.366 55.366 56.124 -0.758 RESID 5 (M): CB 32.921 32.921 33.201 -0.280 RESID 5 (M): H 8.241 8.241 8.451 -0.210 RESID 6 (A): N 125.321 125.321 122.779 2.542 RESID 6 (A): HA 4.318 4.318 4.564 -0.246 RESID 6 (A): C 177.612 177.612 175.862 1.750 RESID 6 (A): CA 52.695 52.695 51.629 1.066 RESID 6 (A): CB 19.305 19.305 21.724 -2.419 RESID 6 (A): H 8.388 8.388 8.151 0.237 RESID 7 (D): N 119.856 119.856 118.511 1.345 RESID 7 (D): HA 4.598 4.598 4.732 -0.134 RESID 7 (D): C 176.539 176.539 177.693 -1.154 RESID 7 (D): CA 54.582 54.582 55.335 -0.753 RESID 7 (D): CB 41.228 41.228 42.030 -0.802 RESID 7 (D): H 8.389 8.389 8.600 -0.211 RESID 8 (E): N 121.214 121.214 120.999 0.215 RESID 8 (E): HA 4.283 4.283 4.007 0.276 RESID 8 (E): C 176.568 176.568 177.666 -1.098 RESID 8 (E): CA 56.778 56.778 58.436 -1.658 RESID 8 (E): CB 30.375 30.375 28.979 1.396 RESID 8 (E): H 8.418 8.418 8.631 -0.213 RESID 9 (E): N 122.013 122.013 118.108 3.905 RESID 9 (E): HA 4.263 4.263 4.294 -0.031 RESID 9 (E): C 176.229 176.229 176.945 -0.716 RESID 9 (E): CA 56.476 56.476 56.752 -0.276 RESID 9 (E): CB 30.398 30.398 29.672 0.726 RESID 9 (E): H 8.432 8.432 8.400 0.032 RESID 10 (K): N 123.906 123.906 120.741 3.165 RESID 10 (K): HA 4.322 4.322 4.456 -0.134 RESID 10 (K): C 176.291 176.291 175.652 0.639 RESID 10 (K): CA 56.395 56.395 55.075 1.320 RESID 10 (K): CB 32.633 32.633 32.117 0.516 RESID 10 (K): H 8.355 8.355 7.718 0.637 RESID 11 (L): N 125.459 125.459 124.400 1.059 RESID 11 (L): HA 4.702 4.702 4.177 0.525 RESID 11 (L): C 174.150 174.150 175.962 -1.812 RESID 11 (L): CA 52.658 52.658 52.616 0.042 RESID 11 (L): CB 42.450 42.450 40.423 2.026 RESID 11 (L): H 8.640 8.640 8.140 0.500 RESID 12 (P): HA 4.884 4.884 4.675 0.209 RESID 12 (P): CA 61.546 61.546 61.285 0.261 RESID 12 (P): CB 29.864 29.864 30.810 -0.946 RESID 13 (P): HA 4.388 4.388 4.338 0.050 RESID 13 (P): C 177.111 177.111 177.827 -0.716 RESID 13 (P): CA 64.395 64.395 64.003 0.392 RESID 13 (P): CB 32.017 32.017 31.690 0.327 RESID 14 (G): N 111.924 111.924 110.413 1.511 RESID 14 (G): C 172.870 172.870 173.891 -1.021 RESID 14 (G): CA 45.003 45.003 44.792 0.211 RESID 14 (G): H 8.807 8.807 8.777 0.030 RESID 15 (W): N 117.136 117.136 120.762 -3.626 RESID 15 (W): HA 5.326 5.326 5.112 0.214 RESID 15 (W): C 176.588 176.588 176.051 0.537 RESID 15 (W): CA 57.191 57.191 57.175 0.016 RESID 15 (W): CB 32.599 32.599 30.822 1.777 RESID 15 (W): H 7.409 7.409 7.678 -0.269 RESID 16 (E): N 120.872 120.872 119.462 1.410 RESID 16 (E): HA 4.875 4.875 4.800 0.075 RESID 16 (E): C 174.090 174.090 174.849 -0.759 RESID 16 (E): CA 54.801 54.801 55.099 -0.298 RESID 16 (E): CB 34.718 34.718 34.325 0.393 RESID 16 (E): H 9.858 9.858 8.924 0.934 RESID 17 (K): N 125.521 125.521 126.478 -0.957 RESID 17 (K): HA 4.453 4.453 4.939 -0.486 RESID 17 (K): C 175.474 175.474 176.051 -0.577 RESID 17 (K): CA 56.241 56.241 56.285 -0.043 RESID 17 (K): CB 33.977 33.977 33.043 0.934 RESID 17 (K): H 8.980 8.980 8.774 0.206 RESID 18 (R): N 127.083 127.083 125.229 1.854 RESID 18 (R): HA 4.453 4.453 4.687 -0.234 RESID 18 (R): C 173.135 173.135 173.661 -0.526 RESID 18 (R): CA 54.612 54.612 53.708 0.904 RESID 18 (R): CB 34.628 34.628 34.418 0.210 RESID 18 (R): H 8.829 8.829 8.752 0.077 RESID 19 (M): N 117.317 117.317 119.842 -2.525 RESID 19 (M): HA 5.027 5.027 5.367 -0.340 RESID 19 (M): C 176.132 176.132 174.859 1.273 RESID 19 (M): CA 54.195 54.195 54.273 -0.078 RESID 19 (M): CB 35.215 35.215 36.858 -1.643 RESID 19 (M): H 8.131 8.131 8.431 -0.300 RESID 20 (E): N 129.506 129.506 124.800 4.706 RESID 20 (E): HA 4.589 4.589 4.389 0.200 RESID 20 (E): C 176.857 176.857 176.648 0.209 RESID 20 (E): CA 56.589 56.589 56.640 -0.051 RESID 20 (E): CB 30.159 30.159 30.252 -0.093 RESID 20 (E): H 9.531 9.531 9.075 0.456 RESID 21 (R): N 129.016 129.016 126.781 2.235 RESID 21 (R): HA 3.993 3.993 4.140 -0.147 RESID 21 (R): CA 59.608 59.608 58.552 1.056 RESID 21 (R): CB 30.092 30.092 30.095 -0.003 RESID 21 (R): H 8.991 8.991 8.860 0.131 RESID 22 (S): HA 4.244 4.244 4.310 -0.066 RESID 22 (S): CA 61.081 61.081 60.320 0.761 RESID 22 (S): CB 62.480 62.480 63.263 -0.783 RESID 23 (S): N 114.105 114.105 113.791 0.314 RESID 23 (S): HA 4.628 4.628 4.591 0.037 RESID 23 (S): C 176.288 176.288 174.060 2.228 RESID 23 (S): CA 58.442 58.442 58.708 -0.266 RESID 23 (S): CB 65.782 65.782 65.584 0.198 RESID 23 (S): H 7.884 7.884 8.049 -0.165 RESID 24 (G): N 113.237 113.237 112.070 1.167 RESID 24 (G): C 173.669 173.669 173.059 0.610 RESID 24 (G): CA 46.148 46.148 45.298 0.850 RESID 24 (G): H 8.434 8.434 8.325 0.109 RESID 25 (R): N 120.269 120.269 120.653 -0.384 RESID 25 (R): HA 4.405 4.405 4.825 -0.420 RESID 25 (R): C 175.948 175.948 175.346 0.602 RESID 25 (R): CA 56.885 56.885 54.067 2.818 RESID 25 (R): CB 32.720 32.720 32.766 -0.046 RESID 25 (R): H 8.058 8.058 7.666 0.392 RESID 26 (V): N 124.651 124.651 127.175 -2.524 RESID 26 (V): HA 4.742 4.742 4.810 -0.068 RESID 26 (V): C 175.406 175.406 175.908 -0.502 RESID 26 (V): CA 62.166 62.166 62.001 0.165 RESID 26 (V): CB 33.116 33.116 32.076 1.040 RESID 26 (V): H 8.508 8.508 8.786 -0.278 RESID 27 (Y): N 121.966 121.966 121.764 0.202 RESID 27 (Y): HA 4.882 4.882 4.445 0.437 RESID 27 (Y): C 170.726 170.726 172.270 -1.544 RESID 27 (Y): CA 55.455 55.455 55.982 -0.527 RESID 27 (Y): CB 39.688 39.688 38.910 0.777 RESID 27 (Y): H 8.664 8.664 8.915 -0.251 RESID 28 (Y): N 116.945 116.945 116.580 0.365 RESID 28 (Y): HA 5.271 5.271 5.404 -0.133 RESID 28 (Y): C 174.230 174.230 174.593 -0.363 RESID 28 (Y): CA 57.206 57.206 55.869 1.337 RESID 28 (Y): CB 41.348 41.348 41.402 -0.054 RESID 28 (Y): H 9.005 9.005 8.907 0.098 RESID 29 (F): N 124.745 124.745 122.659 2.086 RESID 29 (F): HA 5.609 5.609 5.170 0.439 RESID 29 (F): C 172.658 172.658 173.432 -0.774 RESID 29 (F): CA 56.012 56.012 56.478 -0.466 RESID 29 (F): CB 44.437 44.437 43.537 0.900 RESID 29 (F): H 9.452 9.452 9.574 -0.122 RESID 30 (N): N 128.963 128.963 125.986 2.977 RESID 30 (N): HA 4.446 4.446 4.549 -0.103 RESID 30 (N): C 174.664 174.664 175.771 -1.107 RESID 30 (N): CA 50.619 50.619 50.592 0.027 RESID 30 (N): CB 38.173 38.173 37.736 0.437 RESID 30 (N): H 8.122 8.122 7.976 0.146 RESID 31 (H): N 121.463 121.463 125.189 -3.726 RESID 31 (H): HA 4.118 4.118 4.668 -0.550 RESID 31 (H): C 176.235 176.235 176.340 -0.105 RESID 31 (H): CA 57.859 57.859 57.840 0.019 RESID 31 (H): CB 30.471 30.471 29.670 0.801 RESID 31 (H): H 8.207 8.207 8.502 -0.295 RESID 32 (I): N 121.544 121.544 120.457 1.087 RESID 32 (I): HA 3.861 3.861 3.739 0.122 RESID 32 (I): C 178.224 178.224 177.445 0.779 RESID 32 (I): CA 63.411 63.411 63.930 -0.519 RESID 32 (I): CB 37.198 37.198 38.213 -1.015 RESID 32 (I): H 8.264 8.264 7.952 0.312 RESID 33 (T): N 107.975 107.975 111.924 -3.949 RESID 33 (T): HA 4.119 4.119 4.246 -0.127 RESID 33 (T): C 176.113 176.113 174.596 1.517 RESID 33 (T): CA 61.307 61.307 60.925 0.382 RESID 33 (T): CB 70.083 70.083 69.637 0.446 RESID 33 (T): H 7.434 7.434 7.282 0.152 RESID 34 (N): N 118.294 118.294 118.166 0.128 RESID 34 (N): HA 4.122 4.122 4.219 -0.097 RESID 34 (N): C 173.358 173.358 173.653 -0.295 RESID 34 (N): CA 55.048 55.048 53.993 1.055 RESID 34 (N): CB 37.600 37.600 37.754 -0.154 RESID 34 (N): H 8.094 8.094 7.950 0.144 RESID 35 (A): N 121.778 121.778 121.104 0.674 RESID 35 (A): HA 4.453 4.453 4.509 -0.056 RESID 35 (A): C 175.421 175.421 175.207 0.214 RESID 35 (A): CA 52.057 52.057 51.197 0.860 RESID 35 (A): CB 20.874 20.874 20.739 0.135 RESID 35 (A): H 7.132 7.132 7.393 -0.261 RESID 36 (S): N 112.243 112.243 111.918 0.325 RESID 36 (S): HA 6.027 6.027 5.140 0.887 RESID 36 (S): C 174.068 174.068 173.464 0.604 RESID 36 (S): CA 56.932 56.932 57.904 -0.972 RESID 36 (S): CB 66.691 66.691 66.497 0.194 RESID 36 (S): H 8.293 8.293 8.172 0.121 RESID 37 (Q): N 116.909 116.909 120.291 -3.382 RESID 37 (Q): HA 4.862 4.862 4.613 0.249 RESID 37 (Q): C 174.646 174.646 174.584 0.062 RESID 37 (Q): CA 54.778 54.778 55.153 -0.375 RESID 37 (Q): CB 32.052 32.052 32.670 -0.618 RESID 37 (Q): H 9.371 9.371 9.161 0.210 RESID 38 (W): N 120.433 120.433 119.549 0.884 RESID 38 (W): HA 4.985 4.985 4.733 0.252 RESID 38 (W): C 177.071 177.071 177.020 0.051 RESID 38 (W): CA 58.818 58.818 57.373 1.445 RESID 38 (W): CB 30.624 30.624 30.579 0.045 RESID 38 (W): H 8.547 8.547 8.930 -0.383 RESID 39 (E): N 117.074 117.074 120.777 -3.703 RESID 39 (E): HA 4.451 4.451 4.571 -0.120 RESID 39 (E): C 175.702 175.702 176.112 -0.410 RESID 39 (E): CA 55.792 55.792 55.513 0.279 RESID 39 (E): CB 30.331 30.331 30.499 -0.168 RESID 39 (E): H 8.065 8.065 7.923 0.142 RESID 40 (R): N 125.177 125.177 122.347 2.830 RESID 40 (R): HA 2.664 2.664 3.916 -1.252 RESID 40 (R): C 174.604 174.604 174.731 -0.127 RESID 40 (R): CA 54.215 54.215 54.998 -0.783 RESID 40 (R): CB 30.063 30.063 29.594 0.469 RESID 40 (R): H 8.549 8.549 8.666 -0.117 RESID 41 (P): HA 3.931 3.931 4.129 -0.198 RESID 41 (P): C 175.431 175.431 175.416 0.015 RESID 41 (P): CA 61.969 61.969 61.654 0.315 RESID 41 (P): CB 31.362 31.362 31.539 -0.177 RESID 42 (S): N 115.527 115.527 113.134 2.393 RESID 42 (S): HA 4.321 4.321 4.536 -0.215 RESID 42 (S): C 173.826 173.826 173.772 0.054 RESID 42 (S): CA 57.886 57.886 57.437 0.449 RESID 42 (S): CB 64.524 64.524 65.557 -1.033 RESID 42 (S): H 8.201 8.201 7.848 0.353 N HA C CA CB H RESID 3 (E): 2.494 -0.057 0.026 0.606 -0.344 0.437 RESID 4 (H): 1.161 -0.120 0.411 1.954 0.096 0.388 RESID 5 (M): -1.948 -0.178 1.212 -0.758 -0.280 -0.210 RESID 6 (A): 2.542 -0.246 1.750 1.066 -2.419 0.237 RESID 7 (D): 1.345 -0.134 -1.154 -0.753 -0.802 -0.211 RESID 8 (E): 0.215 0.276 -1.098 -1.658 1.396 -0.213 RESID 9 (E): 3.905 -0.031 -0.716 -0.276 0.726 0.032 RESID 10 (K): 3.165 -0.134 0.639 1.320 0.516 0.637 RESID 11 (L): 1.059 0.525 -1.812 0.042 2.026 0.500 RESID 12 (P): ----- 0.209 ----- 0.261 -0.946 ----- RESID 13 (P): ----- 0.050 -0.716 0.392 0.327 ----- RESID 14 (G): 1.511 ----- -1.021 0.211 ----- 0.030 RESID 15 (W): -3.626 0.214 0.537 0.016 1.777 -0.269 RESID 16 (E): 1.410 0.075 -0.759 -0.298 0.393 0.934 RESID 17 (K): -0.957 -0.486 -0.577 -0.043 0.934 0.206 RESID 18 (R): 1.854 -0.234 -0.526 0.904 0.210 0.077 RESID 19 (M): -2.525 -0.340 1.273 -0.078 -1.643 -0.300 RESID 20 (E): 4.706 0.200 0.209 -0.051 -0.093 0.456 RESID 21 (R): 2.235 -0.147 ----- 1.056 -0.003 0.131 RESID 22 (S): ----- -0.066 ----- 0.761 -0.783 ----- RESID 23 (S): 0.314 0.037 2.228 -0.266 0.198 -0.165 RESID 24 (G): 1.167 ----- 0.610 0.850 ----- 0.109 RESID 25 (R): -0.384 -0.420 0.602 2.818 -0.046 0.392 RESID 26 (V): -2.524 -0.068 -0.502 0.165 1.040 -0.278 RESID 27 (Y): 0.202 0.437 -1.544 -0.527 0.777 -0.251 RESID 28 (Y): 0.365 -0.133 -0.363 1.337 -0.054 0.098 RESID 29 (F): 2.086 0.439 -0.774 -0.466 0.900 -0.122 RESID 30 (N): 2.977 -0.103 -1.107 0.027 0.437 0.146 RESID 31 (H): -3.726 -0.550 -0.105 0.019 0.801 -0.295 RESID 32 (I): 1.087 0.122 0.779 -0.519 -1.015 0.312 RESID 33 (T): -3.949 -0.127 1.517 0.382 0.446 0.152 RESID 34 (N): 0.128 -0.097 -0.295 1.055 -0.154 0.144 RESID 35 (A): 0.674 -0.056 0.214 0.860 0.135 -0.261 RESID 36 (S): 0.325 0.887 0.604 -0.972 0.194 0.121 RESID 37 (Q): -3.382 0.249 0.062 -0.375 -0.618 0.210 RESID 38 (W): 0.884 0.252 0.051 1.445 0.045 -0.383 RESID 39 (E): -3.703 -0.120 -0.410 0.279 -0.168 0.142 RESID 40 (R): 2.830 -1.252 -0.127 -0.783 0.469 -0.117 RESID 41 (P): ----- -0.198 0.015 0.315 -0.177 ----- RESID 42 (S): 2.393 -0.215 0.054 0.449 -1.033 0.353 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 36 Average Difference: -0.453 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 43 Average Difference: 0.007 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 38 Average Difference: -0.006 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 41 Average Difference: -0.270 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 39 Average Difference: -0.076 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 36 Average Difference: -0.088 +/- 0.305 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 4.359 0.004 RESID 2 (L): C 177.746 177.746 176.359 1.387 RESID 2 (L): CA 55.603 55.603 55.601 0.002 RESID 2 (L): CB 42.291 42.291 41.620 0.671 RESID 3 (E): N 121.500 121.500 122.838 -1.338 RESID 3 (E): HA 4.246 4.246 4.460 -0.214 RESID 3 (E): C 176.318 176.318 175.484 0.834 RESID 3 (E): CA 57.142 57.142 55.607 1.535 RESID 3 (E): CB 29.710 29.710 32.472 -2.763 RESID 3 (E): H 8.898 8.898 8.441 0.457 RESID 4 (H): N 120.262 120.262 119.064 1.198 RESID 4 (H): HA 4.632 4.632 4.782 -0.150 RESID 4 (H): C 175.449 175.449 175.229 0.220 RESID 4 (H): CA 56.614 56.614 56.511 0.103 RESID 4 (H): CB 30.860 30.860 30.343 0.517 RESID 4 (H): H 8.307 8.307 8.351 -0.044 RESID 5 (M): N 122.219 122.219 120.510 1.709 RESID 5 (M): HA 4.473 4.473 4.411 0.062 RESID 5 (M): C 175.854 175.854 175.614 0.240 RESID 5 (M): CA 55.366 55.366 55.915 -0.549 RESID 5 (M): CB 32.921 32.921 32.338 0.583 RESID 5 (M): H 8.241 8.241 8.212 0.029 RESID 6 (A): N 125.321 125.321 126.532 -1.211 RESID 6 (A): HA 4.318 4.318 4.587 -0.269 RESID 6 (A): C 177.612 177.612 175.511 2.101 RESID 6 (A): CA 52.695 52.695 51.694 1.000 RESID 6 (A): CB 19.305 19.305 21.980 -2.675 RESID 6 (A): H 8.388 8.388 8.211 0.177 RESID 7 (D): N 119.856 119.856 119.750 0.106 RESID 7 (D): HA 4.598 4.598 4.548 0.050 RESID 7 (D): C 176.539 176.539 177.628 -1.089 RESID 7 (D): CA 54.582 54.582 55.931 -1.349 RESID 7 (D): CB 41.228 41.228 41.344 -0.116 RESID 7 (D): H 8.389 8.389 8.679 -0.290 RESID 8 (E): N 121.214 121.214 119.497 1.717 RESID 8 (E): HA 4.283 4.283 4.014 0.269 RESID 8 (E): C 176.568 176.568 177.357 -0.789 RESID 8 (E): CA 56.778 56.778 58.373 -1.595 RESID 8 (E): CB 30.375 30.375 28.755 1.620 RESID 8 (E): H 8.418 8.418 8.504 -0.086 RESID 9 (E): N 122.013 122.013 117.793 4.220 RESID 9 (E): HA 4.263 4.263 4.234 0.029 RESID 9 (E): C 176.229 176.229 176.572 -0.343 RESID 9 (E): CA 56.476 56.476 56.787 -0.311 RESID 9 (E): CB 30.398 30.398 29.761 0.637 RESID 9 (E): H 8.432 8.432 8.380 0.052 RESID 10 (K): N 123.906 123.906 121.119 2.787 RESID 10 (K): HA 4.322 4.322 4.362 -0.040 RESID 10 (K): C 176.291 176.291 176.245 0.046 RESID 10 (K): CA 56.395 56.395 55.293 1.102 RESID 10 (K): CB 32.633 32.633 32.018 0.615 RESID 10 (K): H 8.355 8.355 7.745 0.610 RESID 11 (L): N 125.459 125.459 126.785 -1.326 RESID 11 (L): HA 4.702 4.702 4.166 0.536 RESID 11 (L): C 174.150 174.150 175.962 -1.812 RESID 11 (L): CA 52.658 52.658 53.070 -0.412 RESID 11 (L): CB 42.450 42.450 40.658 1.792 RESID 11 (L): H 8.640 8.640 8.458 0.182 RESID 12 (P): HA 4.884 4.884 4.680 0.204 RESID 12 (P): CA 61.546 61.546 61.228 0.318 RESID 12 (P): CB 29.864 29.864 30.920 -1.056 RESID 13 (P): HA 4.388 4.388 4.301 0.087 RESID 13 (P): C 177.111 177.111 177.466 -0.355 RESID 13 (P): CA 64.395 64.395 64.130 0.265 RESID 13 (P): CB 32.017 32.017 31.298 0.719 RESID 14 (G): N 111.924 111.924 110.991 0.933 RESID 14 (G): C 172.870 172.870 173.667 -0.797 RESID 14 (G): CA 45.003 45.003 44.581 0.422 RESID 14 (G): H 8.807 8.807 8.773 0.034 RESID 15 (W): N 117.136 117.136 121.410 -4.274 RESID 15 (W): HA 5.326 5.326 5.238 0.088 RESID 15 (W): C 176.588 176.588 176.448 0.140 RESID 15 (W): CA 57.191 57.191 57.043 0.148 RESID 15 (W): CB 32.599 32.599 30.657 1.942 RESID 15 (W): H 7.409 7.409 7.947 -0.538 RESID 16 (E): N 120.872 120.872 121.506 -0.634 RESID 16 (E): HA 4.875 4.875 4.827 0.048 RESID 16 (E): C 174.090 174.090 175.080 -0.990 RESID 16 (E): CA 54.801 54.801 54.959 -0.158 RESID 16 (E): CB 34.718 34.718 34.277 0.441 RESID 16 (E): H 9.858 9.858 9.299 0.559 RESID 17 (K): N 125.521 125.521 126.639 -1.118 RESID 17 (K): HA 4.453 4.453 4.601 -0.148 RESID 17 (K): C 175.474 175.474 176.120 -0.646 RESID 17 (K): CA 56.241 56.241 56.959 -0.718 RESID 17 (K): CB 33.977 33.977 33.064 0.913 RESID 17 (K): H 8.980 8.980 8.788 0.192 RESID 18 (R): N 127.083 127.083 125.416 1.667 RESID 18 (R): HA 4.453 4.453 4.690 -0.237 RESID 18 (R): C 173.135 173.135 173.807 -0.672 RESID 18 (R): CA 54.612 54.612 53.066 1.546 RESID 18 (R): CB 34.628 34.628 33.650 0.978 RESID 18 (R): H 8.829 8.829 8.671 0.158 RESID 19 (M): N 117.317 117.317 119.213 -1.896 RESID 19 (M): HA 5.027 5.027 5.039 -0.012 RESID 19 (M): C 176.132 176.132 174.631 1.501 RESID 19 (M): CA 54.195 54.195 54.767 -0.572 RESID 19 (M): CB 35.215 35.215 36.241 -1.026 RESID 19 (M): H 8.131 8.131 8.608 -0.477 RESID 20 (E): N 129.506 129.506 124.856 4.650 RESID 20 (E): HA 4.589 4.589 4.536 0.053 RESID 20 (E): C 176.857 176.857 176.687 0.170 RESID 20 (E): CA 56.589 56.589 56.386 0.203 RESID 20 (E): CB 30.159 30.159 30.733 -0.574 RESID 20 (E): H 9.531 9.531 9.104 0.427 RESID 21 (R): N 129.016 129.016 127.684 1.332 RESID 21 (R): HA 3.993 3.993 4.167 -0.174 RESID 21 (R): CA 59.608 59.608 57.724 1.884 RESID 21 (R): CB 30.092 30.092 29.857 0.235 RESID 21 (R): H 8.991 8.991 8.850 0.141 RESID 22 (S): HA 4.244 4.244 4.240 0.004 RESID 22 (S): CA 61.081 61.081 60.727 0.354 RESID 22 (S): CB 62.480 62.480 63.007 -0.527 RESID 23 (S): N 114.105 114.105 113.923 0.182 RESID 23 (S): HA 4.628 4.628 4.585 0.043 RESID 23 (S): C 176.288 176.288 174.349 1.939 RESID 23 (S): CA 58.442 58.442 58.514 -0.072 RESID 23 (S): CB 65.782 65.782 65.223 0.559 RESID 23 (S): H 7.884 7.884 7.974 -0.090 RESID 24 (G): N 113.237 113.237 111.223 2.014 RESID 24 (G): C 173.669 173.669 172.977 0.692 RESID 24 (G): CA 46.148 46.148 45.066 1.082 RESID 24 (G): H 8.434 8.434 8.093 0.341 RESID 25 (R): N 120.269 120.269 121.085 -0.816 RESID 25 (R): HA 4.405 4.405 4.782 -0.377 RESID 25 (R): C 175.948 175.948 175.031 0.917 RESID 25 (R): CA 56.885 56.885 54.055 2.830 RESID 25 (R): CB 32.720 32.720 33.577 -0.857 RESID 25 (R): H 8.058 8.058 7.909 0.149 RESID 26 (V): N 124.651 124.651 124.942 -0.291 RESID 26 (V): HA 4.742 4.742 4.671 0.071 RESID 26 (V): C 175.406 175.406 175.523 -0.117 RESID 26 (V): CA 62.166 62.166 62.763 -0.597 RESID 26 (V): CB 33.116 33.116 32.656 0.460 RESID 26 (V): H 8.508 8.508 8.489 0.019 RESID 27 (Y): N 121.966 121.966 119.887 2.079 RESID 27 (Y): HA 4.882 4.882 4.485 0.397 RESID 27 (Y): C 170.726 170.726 172.175 -1.449 RESID 27 (Y): CA 55.455 55.455 55.992 -0.537 RESID 27 (Y): CB 39.688 39.688 38.721 0.967 RESID 27 (Y): H 8.664 8.664 8.166 0.498 RESID 28 (Y): N 116.945 116.945 116.858 0.087 RESID 28 (Y): HA 5.271 5.271 5.226 0.045 RESID 28 (Y): C 174.230 174.230 174.746 -0.516 RESID 28 (Y): CA 57.206 57.206 56.072 1.134 RESID 28 (Y): CB 41.348 41.348 41.063 0.285 RESID 28 (Y): H 9.005 9.005 8.745 0.260 RESID 29 (F): N 124.745 124.745 122.723 2.022 RESID 29 (F): HA 5.609 5.609 5.197 0.412 RESID 29 (F): C 172.658 172.658 173.555 -0.897 RESID 29 (F): CA 56.012 56.012 56.479 -0.467 RESID 29 (F): CB 44.437 44.437 43.496 0.941 RESID 29 (F): H 9.452 9.452 9.626 -0.174 RESID 30 (N): N 128.963 128.963 126.234 2.729 RESID 30 (N): HA 4.446 4.446 4.516 -0.070 RESID 30 (N): C 174.664 174.664 175.690 -1.026 RESID 30 (N): CA 50.619 50.619 50.787 -0.168 RESID 30 (N): CB 38.173 38.173 37.791 0.382 RESID 30 (N): H 8.122 8.122 7.882 0.240 RESID 31 (H): N 121.463 121.463 124.984 -3.521 RESID 31 (H): HA 4.118 4.118 4.738 -0.620 RESID 31 (H): C 176.235 176.235 176.287 -0.052 RESID 31 (H): CA 57.859 57.859 57.740 0.119 RESID 31 (H): CB 30.471 30.471 29.858 0.613 RESID 31 (H): H 8.207 8.207 9.112 -0.905 RESID 32 (I): N 121.544 121.544 120.898 0.646 RESID 32 (I): HA 3.861 3.861 3.774 0.087 RESID 32 (I): C 178.224 178.224 177.475 0.749 RESID 32 (I): CA 63.411 63.411 63.890 -0.479 RESID 32 (I): CB 37.198 37.198 38.188 -0.990 RESID 32 (I): H 8.264 8.264 8.002 0.262 RESID 33 (T): N 107.975 107.975 112.003 -4.028 RESID 33 (T): HA 4.119 4.119 4.249 -0.130 RESID 33 (T): C 176.113 176.113 174.458 1.655 RESID 33 (T): CA 61.307 61.307 61.056 0.251 RESID 33 (T): CB 70.083 70.083 69.223 0.860 RESID 33 (T): H 7.434 7.434 7.355 0.079 RESID 34 (N): N 118.294 118.294 117.228 1.066 RESID 34 (N): HA 4.122 4.122 4.334 -0.212 RESID 34 (N): C 173.358 173.358 173.789 -0.431 RESID 34 (N): CA 55.048 55.048 54.063 0.985 RESID 34 (N): CB 37.600 37.600 37.610 -0.010 RESID 34 (N): H 8.094 8.094 8.045 0.049 RESID 35 (A): N 121.778 121.778 121.507 0.271 RESID 35 (A): HA 4.453 4.453 4.312 0.141 RESID 35 (A): C 175.421 175.421 175.204 0.217 RESID 35 (A): CA 52.057 52.057 51.341 0.716 RESID 35 (A): CB 20.874 20.874 20.647 0.227 RESID 35 (A): H 7.132 7.132 7.180 -0.048 RESID 36 (S): N 112.243 112.243 113.043 -0.800 RESID 36 (S): HA 6.027 6.027 5.081 0.946 RESID 36 (S): C 174.068 174.068 173.470 0.598 RESID 36 (S): CA 56.932 56.932 57.929 -0.997 RESID 36 (S): CB 66.691 66.691 65.036 1.655 RESID 36 (S): H 8.293 8.293 8.205 0.088 RESID 37 (Q): N 116.909 116.909 122.581 -5.672 RESID 37 (Q): HA 4.862 4.862 4.646 0.216 RESID 37 (Q): C 174.646 174.646 174.836 -0.190 RESID 37 (Q): CA 54.778 54.778 55.174 -0.396 RESID 37 (Q): CB 32.052 32.052 32.452 -0.400 RESID 37 (Q): H 9.371 9.371 9.186 0.185 RESID 38 (W): N 120.433 120.433 120.611 -0.178 RESID 38 (W): HA 4.985 4.985 4.590 0.395 RESID 38 (W): C 177.071 177.071 176.525 0.546 RESID 38 (W): CA 58.818 58.818 58.025 0.793 RESID 38 (W): CB 30.624 30.624 29.910 0.714 RESID 38 (W): H 8.547 8.547 8.957 -0.410 RESID 39 (E): N 117.074 117.074 119.817 -2.743 RESID 39 (E): HA 4.451 4.451 4.426 0.025 RESID 39 (E): C 175.702 175.702 176.675 -0.973 RESID 39 (E): CA 55.792 55.792 56.322 -0.530 RESID 39 (E): CB 30.331 30.331 29.804 0.527 RESID 39 (E): H 8.065 8.065 8.276 -0.211 RESID 40 (R): N 125.177 125.177 125.812 -0.635 RESID 40 (R): HA 2.664 2.664 3.942 -1.278 RESID 40 (R): C 174.604 174.604 174.874 -0.270 RESID 40 (R): CA 54.215 54.215 55.687 -1.472 RESID 40 (R): CB 30.063 30.063 29.576 0.487 RESID 40 (R): H 8.549 8.549 8.614 -0.065 RESID 41 (P): HA 3.931 3.931 4.122 -0.191 RESID 41 (P): C 175.431 175.431 176.022 -0.591 RESID 41 (P): CA 61.969 61.969 61.830 0.139 RESID 41 (P): CB 31.362 31.362 31.269 0.093 RESID 42 (S): N 115.527 115.527 112.943 2.584 RESID 42 (S): HA 4.321 4.321 4.517 -0.196 RESID 42 (S): C 173.826 173.826 174.634 -0.808 RESID 42 (S): CA 57.886 57.886 57.761 0.125 RESID 42 (S): CB 64.524 64.524 65.228 -0.704 RESID 42 (S): H 8.201 8.201 8.052 0.149 N HA C CA CB H RESID 3 (E): -1.338 -0.214 0.834 1.535 -2.763 0.457 RESID 4 (H): 1.198 -0.150 0.220 0.103 0.517 -0.044 RESID 5 (M): 1.709 0.062 0.240 -0.549 0.583 0.029 RESID 6 (A): -1.211 -0.269 2.101 1.000 -2.675 0.177 RESID 7 (D): 0.106 0.050 -1.089 -1.349 -0.116 -0.290 RESID 8 (E): 1.717 0.269 -0.789 -1.595 1.620 -0.086 RESID 9 (E): 4.220 0.029 -0.343 -0.311 0.637 0.052 RESID 10 (K): 2.787 -0.040 0.046 1.102 0.615 0.610 RESID 11 (L): -1.326 0.536 -1.812 -0.412 1.792 0.182 RESID 12 (P): ----- 0.204 ----- 0.318 -1.056 ----- RESID 13 (P): ----- 0.087 -0.355 0.265 0.719 ----- RESID 14 (G): 0.933 ----- -0.797 0.422 ----- 0.034 RESID 15 (W): -4.274 0.088 0.140 0.148 1.942 -0.538 RESID 16 (E): -0.634 0.048 -0.990 -0.158 0.441 0.559 RESID 17 (K): -1.118 -0.148 -0.646 -0.718 0.913 0.192 RESID 18 (R): 1.667 -0.237 -0.672 1.546 0.978 0.158 RESID 19 (M): -1.896 -0.012 1.501 -0.572 -1.026 -0.477 RESID 20 (E): 4.650 0.053 0.170 0.203 -0.574 0.427 RESID 21 (R): 1.332 -0.174 ----- 1.884 0.235 0.141 RESID 22 (S): ----- 0.004 ----- 0.354 -0.527 ----- RESID 23 (S): 0.182 0.043 1.939 -0.072 0.559 -0.090 RESID 24 (G): 2.014 ----- 0.692 1.082 ----- 0.341 RESID 25 (R): -0.816 -0.377 0.917 2.830 -0.857 0.149 RESID 26 (V): -0.291 0.071 -0.117 -0.597 0.460 0.019 RESID 27 (Y): 2.079 0.397 -1.449 -0.537 0.967 0.498 RESID 28 (Y): 0.087 0.045 -0.516 1.134 0.285 0.260 RESID 29 (F): 2.022 0.412 -0.897 -0.467 0.941 -0.174 RESID 30 (N): 2.729 -0.070 -1.026 -0.168 0.382 0.240 RESID 31 (H): -3.521 -0.620 -0.052 0.119 0.613 -0.905 RESID 32 (I): 0.646 0.087 0.749 -0.479 -0.990 0.262 RESID 33 (T): -4.028 -0.130 1.655 0.251 0.860 0.079 RESID 34 (N): 1.066 -0.212 -0.431 0.985 -0.010 0.049 RESID 35 (A): 0.271 0.141 0.217 0.716 0.227 -0.048 RESID 36 (S): -0.800 0.946 0.598 -0.997 1.655 0.088 RESID 37 (Q): -5.672 0.216 -0.190 -0.396 -0.400 0.185 RESID 38 (W): -0.178 0.395 0.546 0.793 0.714 -0.410 RESID 39 (E): -2.743 0.025 -0.973 -0.530 0.527 -0.211 RESID 40 (R): -0.635 -1.278 -0.270 -1.472 0.487 -0.065 RESID 41 (P): ----- -0.191 -0.591 0.139 0.093 ----- RESID 42 (S): 2.584 -0.196 -0.808 0.125 -0.704 0.149 DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 36 Average Difference: -0.098 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 43 Average Difference: -0.031 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 38 Average Difference: 0.023 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 41 Average Difference: -0.139 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 39 Average Difference: -0.224 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 36 Average Difference: -0.055 +/- 0.314 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.363 4.363 5.047 -0.684 RESID 2 (L): C 177.746 177.746 177.316 0.430 RESID 2 (L): CA 55.603 55.603 54.253 1.350 RESID 2 (L): CB 42.291 42.291 43.424 -1.133 RESID 3 (E): N 121.500 121.500 119.080 2.420 RESID 3 (E): HA 4.246 4.246 4.418 -0.172 RESID 3 (E): C 176.318 176.318 175.173 1.145 RESID 3 (E): CA 57.142 57.142 55.576 1.566 RESID 3 (E): CB 29.710 29.710 31.402 -1.692 RESID 3 (E): H 8.898 8.898 8.416 0.482 RESID 4 (H): N 120.262 120.262 120.107 0.155 RESID 4 (H): HA 4.632 4.632 4.848 -0.216 RESID 4 (H): C 175.449 175.449 174.266 1.183 RESID 4 (H): CA 56.614 56.614 56.098 0.516 RESID 4 (H): CB 30.860 30.860 29.543 1.317 RESID 4 (H): H 8.307 8.307 8.522 -0.215 RESID 5 (M): N 122.219 122.219 127.630 -5.411 RESID 5 (M): HA 4.473 4.473 4.589 -0.116 RESID 5 (M): C 175.854 175.854 174.261 1.593 RESID 5 (M): CA 55.366 55.366 55.384 -0.018 RESID 5 (M): CB 32.921 32.921 33.031 -0.110 RESID 5 (M): H 8.241 8.241 8.169 0.072 RESID 6 (A): N 125.321 125.321 127.605 -2.284 RESID 6 (A): HA 4.318 4.318 4.524 -0.206 RESID 6 (A): C 177.612 177.612 176.009 1.603 RESID 6 (A): CA 52.695 52.695 52.168 0.527 RESID 6 (A): CB 19.305 19.305 20.078 -0.773 RESID 6 (A): H 8.388 8.388 7.872 0.516 RESID 7 (D): N 119.856 119.856 123.333 -3.477 RESID 7 (D): HA 4.598 4.598 4.535 0.063 RESID 7 (D): C 176.539 176.539 177.218 -0.679 RESID 7 (D): CA 54.582 54.582 54.561 0.021 RESID 7 (D): CB 41.228 41.228 41.299 -0.071 RESID 7 (D): H 8.389 8.389 8.604 -0.215 RESID 8 (E): N 121.214 121.214 119.525 1.689 RESID 8 (E): HA 4.283 4.283 4.004 0.279 RESID 8 (E): C 176.568 176.568 177.955 -1.387 RESID 8 (E): CA 56.778 56.778 58.364 -1.586 RESID 8 (E): CB 30.375 30.375 28.903 1.472 RESID 8 (E): H 8.418 8.418 8.625 -0.207 RESID 9 (E): N 122.013 122.013 120.582 1.431 RESID 9 (E): HA 4.263 4.263 4.189 0.074 RESID 9 (E): C 176.229 176.229 176.431 -0.202 RESID 9 (E): CA 56.476 56.476 57.081 -0.605 RESID 9 (E): CB 30.398 30.398 29.138 1.260 RESID 9 (E): H 8.432 8.432 8.590 -0.158 RESID 10 (K): N 123.906 123.906 120.950 2.956 RESID 10 (K): HA 4.322 4.322 4.420 -0.098 RESID 10 (K): C 176.291 176.291 176.066 0.225 RESID 10 (K): CA 56.395 56.395 54.760 1.635 RESID 10 (K): CB 32.633 32.633 30.793 1.840 RESID 10 (K): H 8.355 8.355 7.671 0.684 RESID 11 (L): N 125.459 125.459 126.567 -1.108 RESID 11 (L): HA 4.702 4.702 4.085 0.617 RESID 11 (L): C 174.150 174.150 175.968 -1.818 RESID 11 (L): CA 52.658 52.658 53.472 -0.814 RESID 11 (L): CB 42.450 42.450 40.383 2.067 RESID 11 (L): H 8.640 8.640 8.023 0.617 RESID 12 (P): HA 4.884 4.884 4.667 0.217 RESID 12 (P): CA 61.546 61.546 61.323 0.223 RESID 12 (P): CB 29.864 29.864 30.863 -0.999 RESID 13 (P): HA 4.388 4.388 4.350 0.038 RESID 13 (P): C 177.111 177.111 177.697 -0.586 RESID 13 (P): CA 64.395 64.395 63.894 0.501 RESID 13 (P): CB 32.017 32.017 31.658 0.359 RESID 14 (G): N 111.924 111.924 110.598 1.326 RESID 14 (G): C 172.870 172.870 173.626 -0.756 RESID 14 (G): CA 45.003 45.003 44.700 0.303 RESID 14 (G): H 8.807 8.807 8.777 0.030 RESID 15 (W): N 117.136 117.136 120.831 -3.695 RESID 15 (W): HA 5.326 5.326 5.273 0.053 RESID 15 (W): C 176.588 176.588 175.885 0.703 RESID 15 (W): CA 57.191 57.191 56.956 0.235 RESID 15 (W): CB 32.599 32.599 31.107 1.492 RESID 15 (W): H 7.409 7.409 7.809 -0.400 RESID 16 (E): N 120.872 120.872 118.981 1.891 RESID 16 (E): HA 4.875 4.875 4.768 0.107 RESID 16 (E): C 174.090 174.090 174.822 -0.732 RESID 16 (E): CA 54.801 54.801 55.352 -0.552 RESID 16 (E): CB 34.718 34.718 34.159 0.559 RESID 16 (E): H 9.858 9.858 9.072 0.786 RESID 17 (K): N 125.521 125.521 126.692 -1.171 RESID 17 (K): HA 4.453 4.453 4.893 -0.440 RESID 17 (K): C 175.474 175.474 175.907 -0.433 RESID 17 (K): CA 56.241 56.241 56.281 -0.040 RESID 17 (K): CB 33.977 33.977 32.960 1.017 RESID 17 (K): H 8.980 8.980 8.783 0.197 RESID 18 (R): N 127.083 127.083 124.985 2.098 RESID 18 (R): HA 4.453 4.453 4.674 -0.221 RESID 18 (R): C 173.135 173.135 173.806 -0.671 RESID 18 (R): CA 54.612 54.612 53.727 0.885 RESID 18 (R): CB 34.628 34.628 34.038 0.590 RESID 18 (R): H 8.829 8.829 8.366 0.463 RESID 19 (M): N 117.317 117.317 119.030 -1.713 RESID 19 (M): HA 5.027 5.027 5.215 -0.188 RESID 19 (M): C 176.132 176.132 174.927 1.205 RESID 19 (M): CA 54.195 54.195 54.234 -0.039 RESID 19 (M): CB 35.215 35.215 36.648 -1.433 RESID 19 (M): H 8.131 8.131 8.431 -0.300 RESID 20 (E): N 129.506 129.506 123.413 6.093 RESID 20 (E): HA 4.589 4.589 4.533 0.056 RESID 20 (E): C 176.857 176.857 176.914 -0.057 RESID 20 (E): CA 56.589 56.589 56.063 0.526 RESID 20 (E): CB 30.159 30.159 31.207 -1.048 RESID 20 (E): H 9.531 9.531 8.739 0.792 RESID 21 (R): N 129.016 129.016 127.307 1.709 RESID 21 (R): HA 3.993 3.993 4.211 -0.218 RESID 21 (R): CA 59.608 59.608 58.068 1.540 RESID 21 (R): CB 30.092 30.092 30.292 -0.200 RESID 21 (R): H 8.991 8.991 8.867 0.124 RESID 22 (S): HA 4.244 4.244 4.259 -0.015 RESID 22 (S): CA 61.081 61.081 60.919 0.162 RESID 22 (S): CB 62.480 62.480 63.462 -0.982 RESID 23 (S): N 114.105 114.105 112.876 1.229 RESID 23 (S): HA 4.628 4.628 4.568 0.060 RESID 23 (S): C 176.288 176.288 173.845 2.443 RESID 23 (S): CA 58.442 58.442 58.576 -0.134 RESID 23 (S): CB 65.782 65.782 65.091 0.691 RESID 23 (S): H 7.884 7.884 8.010 -0.126 RESID 24 (G): N 113.237 113.237 111.631 1.606 RESID 24 (G): C 173.669 173.669 172.973 0.696 RESID 24 (G): CA 46.148 46.148 45.292 0.856 RESID 24 (G): H 8.434 8.434 8.138 0.296 RESID 25 (R): N 120.269 120.269 120.618 -0.349 RESID 25 (R): HA 4.405 4.405 4.802 -0.397 RESID 25 (R): C 175.948 175.948 175.618 0.330 RESID 25 (R): CA 56.885 56.885 53.994 2.891 RESID 25 (R): CB 32.720 32.720 32.509 0.211 RESID 25 (R): H 8.058 8.058 7.683 0.375 RESID 26 (V): N 124.651 124.651 127.516 -2.865 RESID 26 (V): HA 4.742 4.742 4.644 0.098 RESID 26 (V): C 175.406 175.406 175.937 -0.531 RESID 26 (V): CA 62.166 62.166 62.583 -0.417 RESID 26 (V): CB 33.116 33.116 31.882 1.234 RESID 26 (V): H 8.508 8.508 8.780 -0.272 RESID 27 (Y): N 121.966 121.966 120.487 1.479 RESID 27 (Y): HA 4.882 4.882 4.452 0.430 RESID 27 (Y): C 170.726 170.726 172.264 -1.538 RESID 27 (Y): CA 55.455 55.455 55.931 -0.476 RESID 27 (Y): CB 39.688 39.688 38.763 0.925 RESID 27 (Y): H 8.664 8.664 8.814 -0.150 RESID 28 (Y): N 116.945 116.945 116.562 0.383 RESID 28 (Y): HA 5.271 5.271 5.172 0.099 RESID 28 (Y): C 174.230 174.230 174.409 -0.179 RESID 28 (Y): CA 57.206 57.206 55.946 1.260 RESID 28 (Y): CB 41.348 41.348 41.525 -0.177 RESID 28 (Y): H 9.005 9.005 8.861 0.144 RESID 29 (F): N 124.745 124.745 122.909 1.836 RESID 29 (F): HA 5.609 5.609 5.162 0.447 RESID 29 (F): C 172.658 172.658 173.463 -0.805 RESID 29 (F): CA 56.012 56.012 56.302 -0.290 RESID 29 (F): CB 44.437 44.437 43.403 1.034 RESID 29 (F): H 9.452 9.452 9.527 -0.075 RESID 30 (N): N 128.963 128.963 126.253 2.710 RESID 30 (N): HA 4.446 4.446 4.568 -0.122 RESID 30 (N): C 174.664 174.664 175.497 -0.833 RESID 30 (N): CA 50.619 50.619 51.296 -0.677 RESID 30 (N): CB 38.173 38.173 38.287 -0.114 RESID 30 (N): H 8.122 8.122 8.146 -0.024 RESID 31 (H): N 121.463 121.463 124.717 -3.254 RESID 31 (H): HA 4.118 4.118 4.796 -0.678 RESID 31 (H): C 176.235 176.235 176.338 -0.103 RESID 31 (H): CA 57.859 57.859 57.912 -0.053 RESID 31 (H): CB 30.471 30.471 29.965 0.506 RESID 31 (H): H 8.207 8.207 9.131 -0.924 RESID 32 (I): N 121.544 121.544 120.392 1.152 RESID 32 (I): HA 3.861 3.861 3.811 0.050 RESID 32 (I): C 178.224 178.224 177.338 0.886 RESID 32 (I): CA 63.411 63.411 63.688 -0.278 RESID 32 (I): CB 37.198 37.198 38.455 -1.257 RESID 32 (I): H 8.264 8.264 8.372 -0.108 RESID 33 (T): N 107.975 107.975 112.196 -4.221 RESID 33 (T): HA 4.119 4.119 4.258 -0.139 RESID 33 (T): C 176.113 176.113 174.646 1.467 RESID 33 (T): CA 61.307 61.307 61.073 0.234 RESID 33 (T): CB 70.083 70.083 69.563 0.520 RESID 33 (T): H 7.434 7.434 7.534 -0.100 RESID 34 (N): N 118.294 118.294 118.337 -0.043 RESID 34 (N): HA 4.122 4.122 4.025 0.097 RESID 34 (N): C 173.358 173.358 173.255 0.103 RESID 34 (N): CA 55.048 55.048 54.453 0.595 RESID 34 (N): CB 37.600 37.600 37.417 0.183 RESID 34 (N): H 8.094 8.094 7.979 0.115 RESID 35 (A): N 121.778 121.778 120.212 1.566 RESID 35 (A): HA 4.453 4.453 4.373 0.080 RESID 35 (A): C 175.421 175.421 175.516 -0.095 RESID 35 (A): CA 52.057 52.057 51.387 0.670 RESID 35 (A): CB 20.874 20.874 20.299 0.575 RESID 35 (A): H 7.132 7.132 7.100 0.032 RESID 36 (S): N 112.243 112.243 113.028 -0.785 RESID 36 (S): HA 6.027 6.027 5.083 0.944 RESID 36 (S): C 174.068 174.068 173.375 0.693 RESID 36 (S): CA 56.932 56.932 57.952 -1.020 RESID 36 (S): CB 66.691 66.691 66.306 0.385 RESID 36 (S): H 8.293 8.293 8.148 0.145 RESID 37 (Q): N 116.909 116.909 120.938 -4.029 RESID 37 (Q): HA 4.862 4.862 4.621 0.241 RESID 37 (Q): C 174.646 174.646 174.548 0.098 RESID 37 (Q): CA 54.778 54.778 55.493 -0.715 RESID 37 (Q): CB 32.052 32.052 32.982 -0.930 RESID 37 (Q): H 9.371 9.371 8.983 0.388 RESID 38 (W): N 120.433 120.433 119.490 0.943 RESID 38 (W): HA 4.985 4.985 4.697 0.288 RESID 38 (W): C 177.071 177.071 176.921 0.150 RESID 38 (W): CA 58.818 58.818 58.152 0.666 RESID 38 (W): CB 30.624 30.624 29.983 0.641 RESID 38 (W): H 8.547 8.547 8.946 -0.399 RESID 39 (E): N 117.074 117.074 119.377 -2.303 RESID 39 (E): HA 4.451 4.451 4.459 -0.008 RESID 39 (E): C 175.702 175.702 176.859 -1.157 RESID 39 (E): CA 55.792 55.792 56.185 -0.393 RESID 39 (E): CB 30.331 30.331 29.842 0.489 RESID 39 (E): H 8.065 8.065 8.242 -0.177 RESID 40 (R): N 125.177 125.177 123.790 1.387 RESID 40 (R): HA 2.664 2.664 3.822 -1.158 RESID 40 (R): C 174.604 174.604 174.776 -0.172 RESID 40 (R): CA 54.215 54.215 55.466 -1.251 RESID 40 (R): CB 30.063 30.063 29.200 0.863 RESID 40 (R): H 8.549 8.549 8.516 0.033 RESID 41 (P): HA 3.931 3.931 4.145 -0.214 RESID 41 (P): C 175.431 175.431 175.352 0.079 RESID 41 (P): CA 61.969 61.969 61.774 0.195 RESID 41 (P): CB 31.362 31.362 31.543 -0.181 RESID 42 (S): N 115.527 115.527 115.869 -0.342 RESID 42 (S): HA 4.321 4.321 4.424 -0.103 RESID 42 (S): C 173.826 173.826 174.119 -0.293 RESID 42 (S): CA 57.886 57.886 58.316 -0.430 RESID 42 (S): CB 64.524 64.524 63.951 0.573 RESID 42 (S): H 8.201 8.201 8.186 0.015 N HA C CA CB H RESID 3 (E): 2.420 -0.172 1.145 1.566 -1.692 0.482 RESID 4 (H): 0.155 -0.216 1.183 0.516 1.317 -0.215 RESID 5 (M): -5.411 -0.116 1.593 -0.018 -0.110 0.072 RESID 6 (A): -2.284 -0.206 1.603 0.527 -0.773 0.516 RESID 7 (D): -3.477 0.063 -0.679 0.021 -0.071 -0.215 RESID 8 (E): 1.689 0.279 -1.387 -1.586 1.472 -0.207 RESID 9 (E): 1.431 0.074 -0.202 -0.605 1.260 -0.158 RESID 10 (K): 2.956 -0.098 0.225 1.635 1.840 0.684 RESID 11 (L): -1.108 0.617 -1.818 -0.814 2.067 0.617 RESID 12 (P): ----- 0.217 ----- 0.223 -0.999 ----- RESID 13 (P): ----- 0.038 -0.586 0.501 0.359 ----- RESID 14 (G): 1.326 ----- -0.756 0.303 ----- 0.030 RESID 15 (W): -3.695 0.053 0.703 0.235 1.492 -0.400 RESID 16 (E): 1.891 0.107 -0.732 -0.552 0.559 0.786 RESID 17 (K): -1.171 -0.440 -0.433 -0.040 1.017 0.197 RESID 18 (R): 2.098 -0.221 -0.671 0.885 0.590 0.463 RESID 19 (M): -1.713 -0.188 1.205 -0.039 -1.433 -0.300 RESID 20 (E): 6.093 0.056 -0.057 0.526 -1.048 0.792 RESID 21 (R): 1.709 -0.218 ----- 1.540 -0.200 0.124 RESID 22 (S): ----- -0.015 ----- 0.162 -0.982 ----- RESID 23 (S): 1.229 0.060 2.443 -0.134 0.691 -0.126 RESID 24 (G): 1.606 ----- 0.696 0.856 ----- 0.296 RESID 25 (R): -0.349 -0.397 0.330 2.891 0.211 0.375 RESID 26 (V): -2.865 0.098 -0.531 -0.417 1.234 -0.272 RESID 27 (Y): 1.479 0.430 -1.538 -0.476 0.925 -0.150 RESID 28 (Y): 0.383 0.099 -0.179 1.260 -0.177 0.144 RESID 29 (F): 1.836 0.447 -0.805 -0.290 1.034 -0.075 RESID 30 (N): 2.710 -0.122 -0.833 -0.677 -0.114 -0.024 RESID 31 (H): -3.254 -0.678 -0.103 -0.053 0.506 -0.924 RESID 32 (I): 1.152 0.050 0.886 -0.278 -1.257 -0.108 RESID 33 (T): -4.221 -0.139 1.467 0.234 0.520 -0.100 RESID 34 (N): -0.043 0.097 0.103 0.595 0.183 0.115 RESID 35 (A): 1.566 0.080 -0.095 0.670 0.575 0.032 RESID 36 (S): -0.785 0.944 0.693 -1.020 0.385 0.145 RESID 37 (Q): -4.029 0.241 0.098 -0.715 -0.930 0.388 RESID 38 (W): 0.943 0.288 0.150 0.666 0.641 -0.399 RESID 39 (E): -2.303 -0.008 -1.157 -0.393 0.489 -0.177 RESID 40 (R): 1.387 -1.158 -0.172 -1.251 0.863 0.033 RESID 41 (P): ----- -0.214 0.079 0.195 -0.181 ----- RESID 42 (S): -0.342 -0.103 -0.293 -0.430 0.573 0.015 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 36 Average Difference: 0.028 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 43 Average Difference: -0.010 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 38 Average Difference: -0.053 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 41 Average Difference: -0.185 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 39 Average Difference: -0.249 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 36 Average Difference: -0.068 +/- 0.368 ppm