For BMRB entry 19085: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 124.615 2.336 RESID 2 (A): HA 4.301 4.301 5.220 -0.919 RESID 2 (A): CA 52.406 52.406 52.288 0.118 RESID 2 (A): CB 19.210 19.210 19.443 -0.233 RESID 2 (A): H 8.685 8.685 8.705 -0.020 RESID 3 (A): N 124.358 124.358 121.950 2.408 RESID 3 (A): HA 4.269 4.269 4.329 -0.060 RESID 3 (A): CA 52.178 52.178 51.924 0.254 RESID 3 (A): CB 19.345 19.345 19.480 -0.135 RESID 3 (A): H 8.328 8.328 8.013 0.315 RESID 4 (V): N 119.842 119.842 113.943 5.899 RESID 4 (V): HA 3.949 3.949 4.241 -0.292 RESID 4 (V): CA 62.170 62.170 62.992 -0.822 RESID 4 (V): CB 32.626 32.626 31.935 0.691 RESID 4 (V): H 8.107 8.107 8.086 0.021 RESID 5 (C): N 121.502 121.502 120.351 1.151 RESID 5 (C): HA 4.633 4.633 4.414 0.219 RESID 5 (C): CB 35.325 35.325 28.729 6.596 RESID 5 (C): H 7.666 7.666 7.732 -0.066 RESID 6 (T): N 109.529 109.529 114.478 -4.949 RESID 6 (T): HA 4.674 4.674 4.437 0.237 RESID 6 (T): H 8.411 8.411 7.990 0.421 RESID 7 (T): N 112.520 112.520 108.887 3.633 RESID 7 (T): HA 4.729 4.729 4.545 0.184 RESID 7 (T): H 8.362 8.362 8.135 0.227 RESID 8 (E): N 123.121 123.121 122.526 0.595 RESID 8 (E): HA 4.138 4.138 4.350 -0.212 RESID 8 (E): CA 57.299 57.299 56.213 1.086 RESID 8 (E): CB 29.033 29.033 30.327 -1.294 RESID 8 (E): H 7.885 7.885 7.507 0.378 RESID 9 (W): N 126.973 126.973 129.121 -2.148 RESID 9 (W): HA 4.938 4.938 4.710 0.228 RESID 9 (W): CB 29.305 29.305 29.164 0.141 RESID 9 (W): H 8.799 8.799 8.645 0.154 RESID 10 (D): N 126.641 126.641 128.887 -2.246 RESID 10 (D): HA 4.656 4.656 4.740 -0.084 RESID 10 (D): CA 50.047 50.047 51.141 -1.093 RESID 10 (D): CB 38.489 38.489 42.729 -4.240 RESID 10 (D): H 8.790 8.790 8.219 0.571 RESID 11 (P): HA 4.054 4.054 4.793 -0.739 RESID 11 (P): CA 62.749 62.749 62.412 0.337 RESID 11 (P): CB 33.189 33.189 31.983 1.206 RESID 12 (V): N 110.024 110.024 115.391 -5.367 RESID 12 (V): HA 4.447 4.447 4.623 -0.176 RESID 12 (V): H 8.078 8.078 8.553 -0.475 RESID 13 (C): N 120.371 120.371 119.781 0.590 RESID 13 (C): HA 5.222 5.222 5.609 -0.387 RESID 13 (C): CA 53.837 53.837 56.958 -3.121 RESID 13 (C): CB 38.384 38.384 30.527 7.856 RESID 13 (C): H 8.431 8.431 8.877 -0.446 RESID 14 (G): N 116.333 116.333 112.822 3.511 RESID 14 (G): CA 45.741 45.741 44.347 1.394 RESID 14 (G): H 9.577 9.577 9.272 0.305 RESID 15 (K): N 122.042 122.042 119.650 2.392 RESID 15 (K): HA 4.004 4.004 4.133 -0.129 RESID 15 (K): CA 59.084 59.084 58.555 0.529 RESID 15 (K): CB 32.259 32.259 32.478 -0.219 RESID 15 (K): H 8.838 8.838 8.382 0.456 RESID 16 (D): N 116.512 116.512 115.688 0.824 RESID 16 (D): HA 4.405 4.405 4.663 -0.258 RESID 16 (D): CB 39.824 39.824 39.648 0.176 RESID 16 (D): H 8.354 8.354 7.910 0.444 RESID 17 (G): N 108.685 108.685 108.632 0.053 RESID 17 (G): CA 45.730 45.730 45.714 0.016 RESID 17 (G): H 8.215 8.215 7.866 0.349 RESID 18 (K): N 121.419 121.419 122.006 -0.587 RESID 18 (K): HA 4.396 4.396 4.338 0.058 RESID 18 (K): CA 54.813 54.813 55.890 -1.077 RESID 18 (K): CB 33.625 33.625 33.066 0.559 RESID 18 (K): H 7.827 7.827 8.242 -0.415 RESID 19 (T): N 121.800 121.800 119.312 2.488 RESID 19 (T): HA 4.843 4.843 4.810 0.033 RESID 19 (T): CB 69.515 69.515 69.173 0.342 RESID 19 (T): H 8.344 8.344 8.356 -0.012 RESID 20 (Y): N 127.910 127.910 126.866 1.044 RESID 20 (Y): HA 4.508 4.508 4.743 -0.235 RESID 20 (Y): CB 41.681 41.681 40.868 0.813 RESID 20 (Y): H 9.355 9.355 9.198 0.157 RESID 21 (S): N 116.849 116.849 119.071 -2.222 RESID 21 (S): HA 3.804 3.804 4.031 -0.227 RESID 21 (S): CA 61.968 61.968 61.900 0.068 RESID 21 (S): CB 63.517 63.517 63.650 -0.133 RESID 21 (S): H 9.035 9.035 9.123 -0.088 RESID 22 (N): N 105.634 105.634 115.917 -10.283 RESID 22 (N): HA 4.813 4.813 5.069 -0.256 RESID 22 (N): CB 40.080 40.080 40.232 -0.152 RESID 22 (N): H 7.344 7.344 7.836 -0.492 RESID 23 (L): N 118.802 118.802 120.535 -1.733 RESID 23 (L): HA 3.857 3.857 4.097 -0.240 RESID 23 (L): CA 57.560 57.560 57.645 -0.085 RESID 23 (L): CB 42.864 42.864 41.975 0.888 RESID 23 (L): H 8.832 8.832 8.465 0.367 RESID 24 (C): N 119.567 119.567 119.287 0.280 RESID 24 (C): HA 4.139 4.139 3.955 0.184 RESID 24 (C): CA 60.622 60.622 62.511 -1.889 RESID 24 (C): CB 35.293 35.293 25.308 9.985 RESID 24 (C): H 8.180 8.180 8.262 -0.082 RESID 25 (W): N 120.561 120.561 120.433 0.128 RESID 25 (W): HA 4.340 4.340 4.361 -0.021 RESID 25 (W): CB 30.325 30.325 29.157 1.168 RESID 25 (W): H 7.587 7.587 8.474 -0.887 RESID 26 (L): N 122.581 122.581 120.653 1.928 RESID 26 (L): HA 2.935 2.935 2.771 0.164 RESID 26 (L): CA 58.635 58.635 57.075 1.560 RESID 26 (L): CB 41.365 41.365 41.076 0.289 RESID 26 (L): H 7.312 7.312 7.427 -0.115 RESID 27 (N): N 117.645 117.645 117.602 0.043 RESID 27 (N): HA 4.411 4.411 4.274 0.137 RESID 27 (N): CB 37.644 37.644 38.830 -1.186 RESID 27 (N): H 8.444 8.444 8.019 0.425 RESID 28 (E): N 121.101 121.101 119.131 1.970 RESID 28 (E): HA 4.017 4.017 4.116 -0.099 RESID 28 (E): CA 58.804 58.804 58.496 0.308 RESID 28 (E): CB 28.166 28.166 29.255 -1.089 RESID 28 (E): H 8.365 8.365 8.376 -0.011 RESID 29 (A): N 120.397 120.397 119.278 1.119 RESID 29 (A): HA 4.335 4.335 4.361 -0.026 RESID 29 (A): CA 52.561 52.561 52.287 0.274 RESID 29 (A): CB 18.678 18.678 19.152 -0.474 RESID 29 (A): H 7.530 7.530 7.668 -0.138 RESID 30 (G): N 106.021 106.021 106.370 -0.349 RESID 30 (G): CA 46.111 46.111 45.342 0.769 RESID 30 (G): H 7.793 7.793 7.723 0.070 RESID 31 (V): N 116.550 116.550 120.383 -3.833 RESID 31 (V): HA 4.066 4.066 4.148 -0.082 RESID 31 (V): CA 60.934 60.934 62.324 -1.390 RESID 31 (V): H 6.611 6.611 7.176 -0.565 RESID 32 (G): N 110.423 110.423 112.921 -2.498 RESID 32 (G): CA 44.572 44.572 44.246 0.326 RESID 32 (G): H 8.551 8.551 8.293 0.258 RESID 33 (L): N 124.291 124.291 121.738 2.553 RESID 33 (L): HA 3.949 3.949 4.204 -0.255 RESID 33 (L): CA 55.823 55.823 55.779 0.045 RESID 33 (L): CB 43.070 43.070 43.688 -0.618 RESID 33 (L): H 8.613 8.613 8.110 0.503 RESID 34 (D): N 126.710 126.710 125.072 1.638 RESID 34 (D): HA 4.789 4.789 4.731 0.058 RESID 34 (D): CB 42.065 42.065 43.697 -1.633 RESID 34 (D): H 9.091 9.091 8.655 0.436 RESID 35 (H): N 106.163 106.163 118.419 -12.256 RESID 35 (H): HA 4.822 4.822 4.923 -0.101 RESID 35 (H): CB 30.351 30.351 32.328 -1.977 RESID 35 (H): H 7.302 7.302 8.188 -0.886 RESID 36 (E): N 120.636 120.636 119.968 0.668 RESID 36 (E): HA 4.209 4.209 4.308 -0.099 RESID 36 (E): CA 57.734 57.734 55.830 1.904 RESID 36 (E): CB 29.241 29.241 31.259 -2.018 RESID 36 (E): H 9.309 9.309 8.712 0.597 RESID 37 (G): N 115.205 115.205 111.885 3.320 RESID 37 (G): CA 44.550 44.550 44.457 0.093 RESID 37 (G): H 8.153 8.153 8.364 -0.211 RESID 38 (E): N 112.146 112.146 119.803 -7.657 RESID 38 (E): HA 3.899 3.899 4.164 -0.265 RESID 38 (E): CA 56.221 56.221 56.708 -0.487 RESID 38 (E): CB 29.513 29.513 30.708 -1.195 RESID 38 (E): H 8.099 8.099 8.374 -0.275 RESID 39 (C): N 119.239 119.239 118.911 0.328 RESID 39 (C): HA 4.556 4.556 4.731 -0.175 RESID 39 (C): CB 37.325 37.325 29.915 7.410 RESID 39 (C): H 8.370 8.370 8.628 -0.258 N HA C CA CB H RESID 3 (A): 2.408 -0.060 ----- 0.254 -0.135 0.315 RESID 4 (V): 5.899 -0.292 ----- -0.822 0.691 0.021 RESID 5 (C): 1.151 0.219 ----- ----- 6.596 -0.066 RESID 6 (T): -4.949 0.237 ----- ----- ----- 0.421 RESID 7 (T): 3.633 0.184 ----- ----- ----- 0.227 RESID 8 (E): 0.595 -0.212 ----- 1.086 -1.294 0.378 RESID 9 (W): -2.148 0.228 ----- ----- 0.141 0.154 RESID 10 (D): -2.246 -0.084 ----- -1.093 -4.240 0.571 RESID 11 (P): ----- -0.739 ----- 0.337 1.206 ----- RESID 12 (V): -5.367 -0.176 ----- ----- ----- -0.475 RESID 13 (C): 0.590 -0.387 ----- -3.121 7.856 -0.446 RESID 14 (G): 3.511 ----- ----- 1.394 ----- 0.305 RESID 15 (K): 2.392 -0.129 ----- 0.529 -0.219 0.456 RESID 16 (D): 0.824 -0.258 ----- ----- 0.176 0.444 RESID 17 (G): 0.053 ----- ----- 0.016 ----- 0.349 RESID 18 (K): -0.587 0.058 ----- -1.077 0.559 -0.415 RESID 19 (T): 2.488 0.033 ----- ----- 0.342 -0.012 RESID 20 (Y): 1.044 -0.235 ----- ----- 0.813 0.157 RESID 21 (S): -2.222 -0.227 ----- 0.068 -0.133 -0.088 RESID 22 (N): -10.283 -0.256 ----- ----- -0.152 -0.492 RESID 23 (L): -1.733 -0.240 ----- -0.085 0.888 0.367 RESID 24 (C): 0.280 0.184 ----- -1.889 9.985 -0.082 RESID 25 (W): 0.128 -0.021 ----- ----- 1.168 -0.887 RESID 26 (L): 1.928 0.164 ----- 1.560 0.289 -0.115 RESID 27 (N): 0.043 0.137 ----- ----- -1.186 0.425 RESID 28 (E): 1.970 -0.099 ----- 0.308 -1.089 -0.011 RESID 29 (A): 1.119 -0.026 ----- 0.274 -0.474 -0.138 RESID 30 (G): -0.349 ----- ----- 0.769 ----- 0.070 RESID 31 (V): -3.833 -0.082 ----- -1.390 ----- -0.565 RESID 32 (G): -2.498 ----- ----- 0.326 ----- 0.258 RESID 33 (L): 2.553 -0.255 ----- 0.045 -0.618 0.503 RESID 34 (D): 1.638 0.058 ----- ----- -1.633 0.436 RESID 35 (H): -12.256 -0.101 ----- ----- -1.977 -0.886 RESID 36 (E): 0.668 -0.099 ----- 1.904 -2.018 0.597 RESID 37 (G): 3.320 ----- ----- 0.093 ----- -0.211 RESID 38 (E): -7.657 -0.265 ----- -0.487 -1.195 -0.275 RESID 39 (C): 0.328 -0.175 ----- ----- 7.410 -0.258 DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 37 Average Difference: 0.412 +/- 3.792 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 43 Average Difference: 0.056 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 24 Average Difference: 0.037 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 3.218 ppm Count: 29 Average Difference: -0.742 +/- 3.186 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 37 Average Difference: -0.027 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 121.753 5.198 RESID 2 (A): HA 4.301 4.301 4.782 -0.481 RESID 2 (A): CA 52.406 52.406 51.751 0.655 RESID 2 (A): CB 19.210 19.210 19.537 -0.327 RESID 2 (A): H 8.685 8.685 8.207 0.478 RESID 3 (A): N 124.358 124.358 121.276 3.082 RESID 3 (A): HA 4.269 4.269 4.128 0.141 RESID 3 (A): CA 52.178 52.178 54.427 -2.249 RESID 3 (A): CB 19.345 19.345 19.065 0.280 RESID 3 (A): H 8.328 8.328 8.587 -0.259 RESID 4 (V): N 119.842 119.842 109.915 9.927 RESID 4 (V): HA 3.949 3.949 4.295 -0.346 RESID 4 (V): CA 62.170 62.170 62.539 -0.370 RESID 4 (V): CB 32.626 32.626 31.782 0.844 RESID 4 (V): H 8.107 8.107 7.813 0.294 RESID 5 (C): N 121.502 121.502 120.862 0.640 RESID 5 (C): HA 4.633 4.633 4.531 0.102 RESID 5 (C): CB 35.325 35.325 28.644 6.681 RESID 5 (C): H 7.666 7.666 7.636 0.030 RESID 6 (T): N 109.529 109.529 114.199 -4.670 RESID 6 (T): HA 4.674 4.674 4.527 0.147 RESID 6 (T): H 8.411 8.411 7.974 0.437 RESID 7 (T): N 112.520 112.520 109.474 3.046 RESID 7 (T): HA 4.729 4.729 4.360 0.369 RESID 7 (T): H 8.362 8.362 8.301 0.061 RESID 8 (E): N 123.121 123.121 121.876 1.245 RESID 8 (E): HA 4.138 4.138 4.369 -0.231 RESID 8 (E): CA 57.299 57.299 55.967 1.333 RESID 8 (E): CB 29.033 29.033 30.127 -1.094 RESID 8 (E): H 7.885 7.885 7.900 -0.015 RESID 9 (W): N 126.973 126.973 128.119 -1.146 RESID 9 (W): HA 4.938 4.938 4.660 0.278 RESID 9 (W): CB 29.305 29.305 29.475 -0.170 RESID 9 (W): H 8.799 8.799 8.604 0.195 RESID 10 (D): N 126.641 126.641 128.701 -2.060 RESID 10 (D): HA 4.656 4.656 4.682 -0.026 RESID 10 (D): CA 50.047 50.047 50.504 -0.457 RESID 10 (D): CB 38.489 38.489 41.613 -3.124 RESID 10 (D): H 8.790 8.790 7.715 1.075 RESID 11 (P): HA 4.054 4.054 4.684 -0.630 RESID 11 (P): CA 62.749 62.749 62.406 0.343 RESID 11 (P): CB 33.189 33.189 32.186 1.003 RESID 12 (V): N 110.024 110.024 114.589 -4.565 RESID 12 (V): HA 4.447 4.447 4.795 -0.348 RESID 12 (V): H 8.078 8.078 8.471 -0.393 RESID 13 (C): N 120.371 120.371 120.699 -0.328 RESID 13 (C): HA 5.222 5.222 5.574 -0.352 RESID 13 (C): CA 53.837 53.837 57.114 -3.277 RESID 13 (C): CB 38.384 38.384 29.901 8.483 RESID 13 (C): H 8.431 8.431 8.905 -0.474 RESID 14 (G): N 116.333 116.333 113.821 2.512 RESID 14 (G): CA 45.741 45.741 44.303 1.438 RESID 14 (G): H 9.577 9.577 9.201 0.376 RESID 15 (K): N 122.042 122.042 119.220 2.822 RESID 15 (K): HA 4.004 4.004 4.055 -0.051 RESID 15 (K): CA 59.084 59.084 58.630 0.454 RESID 15 (K): CB 32.259 32.259 32.443 -0.184 RESID 15 (K): H 8.838 8.838 8.436 0.402 RESID 16 (D): N 116.512 116.512 117.187 -0.675 RESID 16 (D): HA 4.405 4.405 4.666 -0.261 RESID 16 (D): CB 39.824 39.824 40.564 -0.740 RESID 16 (D): H 8.354 8.354 8.004 0.350 RESID 17 (G): N 108.685 108.685 107.438 1.247 RESID 17 (G): CA 45.730 45.730 45.920 -0.190 RESID 17 (G): H 8.215 8.215 7.847 0.368 RESID 18 (K): N 121.419 121.419 121.413 0.006 RESID 18 (K): HA 4.396 4.396 4.329 0.067 RESID 18 (K): CA 54.813 54.813 55.208 -0.395 RESID 18 (K): CB 33.625 33.625 32.533 1.092 RESID 18 (K): H 7.827 7.827 7.999 -0.172 RESID 19 (T): N 121.800 121.800 119.468 2.332 RESID 19 (T): HA 4.843 4.843 4.888 -0.045 RESID 19 (T): CB 69.515 69.515 69.253 0.262 RESID 19 (T): H 8.344 8.344 8.411 -0.067 RESID 20 (Y): N 127.910 127.910 126.189 1.721 RESID 20 (Y): HA 4.508 4.508 4.859 -0.351 RESID 20 (Y): CB 41.681 41.681 40.895 0.786 RESID 20 (Y): H 9.355 9.355 9.214 0.141 RESID 21 (S): N 116.849 116.849 118.483 -1.634 RESID 21 (S): HA 3.804 3.804 4.028 -0.224 RESID 21 (S): CA 61.968 61.968 60.868 1.099 RESID 21 (S): CB 63.517 63.517 63.784 -0.267 RESID 21 (S): H 9.035 9.035 8.984 0.051 RESID 22 (N): N 105.634 105.634 118.019 -12.385 RESID 22 (N): HA 4.813 4.813 4.961 -0.148 RESID 22 (N): CB 40.080 40.080 40.000 0.080 RESID 22 (N): H 7.344 7.344 7.997 -0.653 RESID 23 (L): N 118.802 118.802 122.050 -3.248 RESID 23 (L): HA 3.857 3.857 4.219 -0.362 RESID 23 (L): CA 57.560 57.560 57.005 0.555 RESID 23 (L): CB 42.864 42.864 41.907 0.957 RESID 23 (L): H 8.832 8.832 8.632 0.200 RESID 24 (C): N 119.567 119.567 119.743 -0.176 RESID 24 (C): HA 4.139 4.139 3.879 0.260 RESID 24 (C): CA 60.622 60.622 63.201 -2.579 RESID 24 (C): CB 35.293 35.293 25.281 10.012 RESID 24 (C): H 8.180 8.180 7.709 0.471 RESID 25 (W): N 120.561 120.561 120.388 0.173 RESID 25 (W): HA 4.340 4.340 4.403 -0.063 RESID 25 (W): CB 30.325 30.325 29.390 0.935 RESID 25 (W): H 7.587 7.587 7.093 0.494 RESID 26 (L): N 122.581 122.581 120.930 1.651 RESID 26 (L): HA 2.935 2.935 2.982 -0.047 RESID 26 (L): CA 58.635 58.635 57.370 1.265 RESID 26 (L): CB 41.365 41.365 41.246 0.119 RESID 26 (L): H 7.312 7.312 7.487 -0.175 RESID 27 (N): N 117.645 117.645 117.386 0.259 RESID 27 (N): HA 4.411 4.411 4.259 0.152 RESID 27 (N): CB 37.644 37.644 38.782 -1.139 RESID 27 (N): H 8.444 8.444 8.311 0.133 RESID 28 (E): N 121.101 121.101 118.515 2.586 RESID 28 (E): HA 4.017 4.017 4.174 -0.157 RESID 28 (E): CA 58.804 58.804 58.109 0.695 RESID 28 (E): CB 28.166 28.166 29.118 -0.952 RESID 28 (E): H 8.365 8.365 8.055 0.310 RESID 29 (A): N 120.397 120.397 119.626 0.771 RESID 29 (A): HA 4.335 4.335 4.356 -0.021 RESID 29 (A): CA 52.561 52.561 52.215 0.346 RESID 29 (A): CB 18.678 18.678 18.860 -0.182 RESID 29 (A): H 7.530 7.530 7.580 -0.050 RESID 30 (G): N 106.021 106.021 107.764 -1.743 RESID 30 (G): CA 46.111 46.111 45.418 0.693 RESID 30 (G): H 7.793 7.793 7.538 0.255 RESID 31 (V): N 116.550 116.550 121.054 -4.504 RESID 31 (V): HA 4.066 4.066 4.051 0.015 RESID 31 (V): CA 60.934 60.934 62.910 -1.976 RESID 31 (V): H 6.611 6.611 7.177 -0.566 RESID 32 (G): N 110.423 110.423 113.793 -3.370 RESID 32 (G): CA 44.572 44.572 44.351 0.221 RESID 32 (G): H 8.551 8.551 8.321 0.230 RESID 33 (L): N 124.291 124.291 122.370 1.921 RESID 33 (L): HA 3.949 3.949 4.162 -0.213 RESID 33 (L): CA 55.823 55.823 56.082 -0.259 RESID 33 (L): CB 43.070 43.070 43.315 -0.245 RESID 33 (L): H 8.613 8.613 8.275 0.338 RESID 34 (D): N 126.710 126.710 124.858 1.852 RESID 34 (D): HA 4.789 4.789 4.690 0.099 RESID 34 (D): CB 42.065 42.065 42.996 -0.931 RESID 34 (D): H 9.091 9.091 8.553 0.538 RESID 35 (H): N 106.163 106.163 118.680 -12.517 RESID 35 (H): HA 4.822 4.822 4.928 -0.106 RESID 35 (H): CB 30.351 30.351 32.141 -1.790 RESID 35 (H): H 7.302 7.302 8.333 -1.031 RESID 36 (E): N 120.636 120.636 120.674 -0.038 RESID 36 (E): HA 4.209 4.209 4.233 -0.024 RESID 36 (E): CA 57.734 57.734 55.939 1.795 RESID 36 (E): CB 29.241 29.241 31.425 -2.184 RESID 36 (E): H 9.309 9.309 8.747 0.562 RESID 37 (G): N 115.205 115.205 111.681 3.524 RESID 37 (G): CA 44.550 44.550 44.372 0.178 RESID 37 (G): H 8.153 8.153 8.206 -0.053 RESID 38 (E): N 112.146 112.146 119.772 -7.626 RESID 38 (E): HA 3.899 3.899 4.208 -0.309 RESID 38 (E): CA 56.221 56.221 56.851 -0.630 RESID 38 (E): CB 29.513 29.513 30.413 -0.900 RESID 38 (E): H 8.099 8.099 8.377 -0.278 RESID 39 (C): N 119.239 119.239 120.952 -1.713 RESID 39 (C): HA 4.556 4.556 4.873 -0.317 RESID 39 (C): CB 37.325 37.325 29.476 7.849 RESID 39 (C): H 8.370 8.370 8.567 -0.197 N HA C CA CB H RESID 3 (A): 3.082 0.141 ----- -2.249 0.280 -0.259 RESID 4 (V): 9.927 -0.346 ----- -0.370 0.844 0.294 RESID 5 (C): 0.640 0.102 ----- ----- 6.681 0.030 RESID 6 (T): -4.670 0.147 ----- ----- ----- 0.437 RESID 7 (T): 3.046 0.369 ----- ----- ----- 0.061 RESID 8 (E): 1.245 -0.231 ----- 1.333 -1.094 -0.015 RESID 9 (W): -1.146 0.278 ----- ----- -0.170 0.195 RESID 10 (D): -2.060 -0.026 ----- -0.457 -3.124 1.075 RESID 11 (P): ----- -0.630 ----- 0.343 1.003 ----- RESID 12 (V): -4.565 -0.348 ----- ----- ----- -0.393 RESID 13 (C): -0.328 -0.352 ----- -3.277 8.483 -0.474 RESID 14 (G): 2.512 ----- ----- 1.438 ----- 0.376 RESID 15 (K): 2.822 -0.051 ----- 0.454 -0.184 0.402 RESID 16 (D): -0.675 -0.261 ----- ----- -0.740 0.350 RESID 17 (G): 1.247 ----- ----- -0.190 ----- 0.368 RESID 18 (K): 0.006 0.067 ----- -0.395 1.092 -0.172 RESID 19 (T): 2.332 -0.045 ----- ----- 0.262 -0.067 RESID 20 (Y): 1.721 -0.351 ----- ----- 0.786 0.141 RESID 21 (S): -1.634 -0.224 ----- 1.099 -0.267 0.051 RESID 22 (N): -12.385 -0.148 ----- ----- 0.080 -0.653 RESID 23 (L): -3.248 -0.362 ----- 0.555 0.957 0.200 RESID 24 (C): -0.176 0.260 ----- -2.579 10.012 0.471 RESID 25 (W): 0.173 -0.063 ----- ----- 0.935 0.494 RESID 26 (L): 1.651 -0.047 ----- 1.265 0.119 -0.175 RESID 27 (N): 0.259 0.152 ----- ----- -1.139 0.133 RESID 28 (E): 2.586 -0.157 ----- 0.695 -0.952 0.310 RESID 29 (A): 0.771 -0.021 ----- 0.346 -0.182 -0.050 RESID 30 (G): -1.743 ----- ----- 0.693 ----- 0.255 RESID 31 (V): -4.504 0.015 ----- -1.976 ----- -0.566 RESID 32 (G): -3.370 ----- ----- 0.221 ----- 0.230 RESID 33 (L): 1.921 -0.213 ----- -0.259 -0.245 0.338 RESID 34 (D): 1.852 0.099 ----- ----- -0.931 0.538 RESID 35 (H): -12.517 -0.106 ----- ----- -1.790 -1.031 RESID 36 (E): -0.038 -0.024 ----- 1.795 -2.184 0.562 RESID 37 (G): 3.524 ----- ----- 0.178 ----- -0.053 RESID 38 (E): -7.626 -0.309 ----- -0.630 -0.900 -0.278 RESID 39 (C): -1.713 -0.317 ----- ----- 7.849 -0.197 DATA CS_STAT_INFO N RMS: 4.249 ppm Count: 37 Average Difference: 0.429 +/- 4.286 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 43 Average Difference: 0.045 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 24 Average Difference: 0.055 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 3.257 ppm Count: 29 Average Difference: -0.867 +/- 3.195 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 37 Average Difference: -0.092 +/- 0.404 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 125.379 1.572 RESID 2 (A): HA 4.301 4.301 4.428 -0.127 RESID 2 (A): CA 52.406 52.406 51.786 0.620 RESID 2 (A): CB 19.210 19.210 19.579 -0.369 RESID 2 (A): H 8.685 8.685 8.308 0.377 RESID 3 (A): N 124.358 124.358 122.066 2.292 RESID 3 (A): HA 4.269 4.269 4.294 -0.025 RESID 3 (A): CA 52.178 52.178 52.071 0.107 RESID 3 (A): CB 19.345 19.345 19.244 0.101 RESID 3 (A): H 8.328 8.328 8.218 0.110 RESID 4 (V): N 119.842 119.842 117.474 2.368 RESID 4 (V): HA 3.949 3.949 4.285 -0.337 RESID 4 (V): CA 62.170 62.170 61.801 0.369 RESID 4 (V): CB 32.626 32.626 32.256 0.370 RESID 4 (V): H 8.107 8.107 8.100 0.008 RESID 5 (C): N 121.502 121.502 122.349 -0.847 RESID 5 (C): HA 4.633 4.633 4.555 0.078 RESID 5 (C): CB 35.325 35.325 27.641 7.684 RESID 5 (C): H 7.666 7.666 7.937 -0.271 RESID 6 (T): N 109.529 109.529 118.114 -8.585 RESID 6 (T): HA 4.674 4.674 4.598 0.076 RESID 6 (T): H 8.411 8.411 8.132 0.279 RESID 7 (T): N 112.520 112.520 109.514 3.006 RESID 7 (T): HA 4.729 4.729 4.370 0.359 RESID 7 (T): H 8.362 8.362 8.232 0.130 RESID 8 (E): N 123.121 123.121 121.247 1.874 RESID 8 (E): HA 4.138 4.138 4.324 -0.186 RESID 8 (E): CA 57.299 57.299 56.017 1.282 RESID 8 (E): CB 29.033 29.033 30.239 -1.206 RESID 8 (E): H 7.885 7.885 7.903 -0.018 RESID 9 (W): N 126.973 126.973 127.618 -0.645 RESID 9 (W): HA 4.938 4.938 4.450 0.488 RESID 9 (W): CB 29.305 29.305 29.387 -0.082 RESID 9 (W): H 8.799 8.799 8.578 0.221 RESID 10 (D): N 126.641 126.641 128.799 -2.158 RESID 10 (D): HA 4.656 4.656 4.722 -0.066 RESID 10 (D): CA 50.047 50.047 50.657 -0.611 RESID 10 (D): CB 38.489 38.489 41.930 -3.441 RESID 10 (D): H 8.790 8.790 7.951 0.839 RESID 11 (P): HA 4.054 4.054 4.820 -0.766 RESID 11 (P): CA 62.749 62.749 62.133 0.616 RESID 11 (P): CB 33.189 33.189 31.765 1.424 RESID 12 (V): N 110.024 110.024 116.772 -6.748 RESID 12 (V): HA 4.447 4.447 4.713 -0.266 RESID 12 (V): H 8.078 8.078 8.275 -0.197 RESID 13 (C): N 120.371 120.371 121.544 -1.173 RESID 13 (C): HA 5.222 5.222 5.512 -0.290 RESID 13 (C): CA 53.837 53.837 56.640 -2.803 RESID 13 (C): CB 38.384 38.384 29.253 9.131 RESID 13 (C): H 8.431 8.431 8.862 -0.431 RESID 14 (G): N 116.333 116.333 114.169 2.164 RESID 14 (G): CA 45.741 45.741 44.315 1.426 RESID 14 (G): H 9.577 9.577 9.447 0.130 RESID 15 (K): N 122.042 122.042 120.177 1.865 RESID 15 (K): HA 4.004 4.004 4.099 -0.095 RESID 15 (K): CA 59.084 59.084 58.697 0.387 RESID 15 (K): CB 32.259 32.259 32.398 -0.139 RESID 15 (K): H 8.838 8.838 8.486 0.352 RESID 16 (D): N 116.512 116.512 117.800 -1.288 RESID 16 (D): HA 4.405 4.405 4.649 -0.244 RESID 16 (D): CB 39.824 39.824 40.722 -0.898 RESID 16 (D): H 8.354 8.354 8.009 0.345 RESID 17 (G): N 108.685 108.685 107.163 1.522 RESID 17 (G): CA 45.730 45.730 45.756 -0.026 RESID 17 (G): H 8.215 8.215 7.945 0.270 RESID 18 (K): N 121.419 121.419 120.054 1.365 RESID 18 (K): HA 4.396 4.396 4.546 -0.150 RESID 18 (K): CA 54.813 54.813 53.998 0.815 RESID 18 (K): CB 33.625 33.625 33.618 0.007 RESID 18 (K): H 7.827 7.827 7.669 0.158 RESID 19 (T): N 121.800 121.800 119.352 2.448 RESID 19 (T): HA 4.843 4.843 4.887 -0.044 RESID 19 (T): CB 69.515 69.515 69.219 0.296 RESID 19 (T): H 8.344 8.344 8.500 -0.156 RESID 20 (Y): N 127.910 127.910 127.205 0.705 RESID 20 (Y): HA 4.508 4.508 4.810 -0.302 RESID 20 (Y): CB 41.681 41.681 40.805 0.876 RESID 20 (Y): H 9.355 9.355 9.207 0.148 RESID 21 (S): N 116.849 116.849 117.834 -0.985 RESID 21 (S): HA 3.804 3.804 4.073 -0.269 RESID 21 (S): CA 61.968 61.968 61.668 0.300 RESID 21 (S): CB 63.517 63.517 63.571 -0.054 RESID 21 (S): H 9.035 9.035 8.948 0.087 RESID 22 (N): N 105.634 105.634 115.620 -9.986 RESID 22 (N): HA 4.813 4.813 4.876 -0.063 RESID 22 (N): CB 40.080 40.080 39.214 0.866 RESID 22 (N): H 7.344 7.344 8.078 -0.734 RESID 23 (L): N 118.802 118.802 120.284 -1.482 RESID 23 (L): HA 3.857 3.857 4.149 -0.292 RESID 23 (L): CA 57.560 57.560 57.485 0.075 RESID 23 (L): CB 42.864 42.864 41.970 0.894 RESID 23 (L): H 8.832 8.832 8.393 0.439 RESID 24 (C): N 119.567 119.567 117.703 1.864 RESID 24 (C): HA 4.139 4.139 4.031 0.108 RESID 24 (C): CA 60.622 60.622 62.740 -2.118 RESID 24 (C): CB 35.293 35.293 25.345 9.948 RESID 24 (C): H 8.180 8.180 8.199 -0.019 RESID 25 (W): N 120.561 120.561 120.537 0.024 RESID 25 (W): HA 4.340 4.340 4.374 -0.034 RESID 25 (W): CB 30.325 30.325 29.422 0.902 RESID 25 (W): H 7.587 7.587 8.656 -1.069 RESID 26 (L): N 122.581 122.581 121.075 1.506 RESID 26 (L): HA 2.935 2.935 2.786 0.149 RESID 26 (L): CA 58.635 58.635 57.190 1.445 RESID 26 (L): CB 41.365 41.365 41.052 0.313 RESID 26 (L): H 7.312 7.312 7.454 -0.142 RESID 27 (N): N 117.645 117.645 117.347 0.298 RESID 27 (N): HA 4.411 4.411 4.323 0.088 RESID 27 (N): CB 37.644 37.644 38.720 -1.076 RESID 27 (N): H 8.444 8.444 8.194 0.250 RESID 28 (E): N 121.101 121.101 120.550 0.551 RESID 28 (E): HA 4.017 4.017 4.106 -0.089 RESID 28 (E): CA 58.804 58.804 58.711 0.093 RESID 28 (E): CB 28.166 28.166 29.250 -1.084 RESID 28 (E): H 8.365 8.365 8.382 -0.017 RESID 29 (A): N 120.397 120.397 119.136 1.261 RESID 29 (A): HA 4.335 4.335 4.391 -0.056 RESID 29 (A): CA 52.561 52.561 52.241 0.320 RESID 29 (A): CB 18.678 18.678 19.205 -0.527 RESID 29 (A): H 7.530 7.530 7.763 -0.233 RESID 30 (G): N 106.021 106.021 106.620 -0.599 RESID 30 (G): CA 46.111 46.111 45.438 0.673 RESID 30 (G): H 7.793 7.793 7.720 0.073 RESID 31 (V): N 116.550 116.550 120.121 -3.571 RESID 31 (V): HA 4.066 4.066 4.169 -0.103 RESID 31 (V): CA 60.934 60.934 62.102 -1.168 RESID 31 (V): H 6.611 6.611 7.167 -0.556 RESID 32 (G): N 110.423 110.423 112.389 -1.966 RESID 32 (G): CA 44.572 44.572 44.096 0.475 RESID 32 (G): H 8.551 8.551 8.254 0.297 RESID 33 (L): N 124.291 124.291 121.966 2.325 RESID 33 (L): HA 3.949 3.949 4.214 -0.265 RESID 33 (L): CA 55.823 55.823 55.479 0.344 RESID 33 (L): CB 43.070 43.070 43.738 -0.668 RESID 33 (L): H 8.613 8.613 8.171 0.442 RESID 34 (D): N 126.710 126.710 123.877 2.833 RESID 34 (D): HA 4.789 4.789 4.612 0.177 RESID 34 (D): CB 42.065 42.065 43.129 -1.063 RESID 34 (D): H 9.091 9.091 8.813 0.278 RESID 35 (H): N 106.163 106.163 118.207 -12.044 RESID 35 (H): HA 4.822 4.822 4.912 -0.090 RESID 35 (H): CB 30.351 30.351 32.149 -1.798 RESID 35 (H): H 7.302 7.302 7.934 -0.632 RESID 36 (E): N 120.636 120.636 120.591 0.045 RESID 36 (E): HA 4.209 4.209 4.213 -0.004 RESID 36 (E): CA 57.734 57.734 56.099 1.635 RESID 36 (E): CB 29.241 29.241 31.220 -1.979 RESID 36 (E): H 9.309 9.309 8.752 0.557 RESID 37 (G): N 115.205 115.205 111.451 3.754 RESID 37 (G): CA 44.550 44.550 44.349 0.201 RESID 37 (G): H 8.153 8.153 8.154 -0.001 RESID 38 (E): N 112.146 112.146 119.469 -7.323 RESID 38 (E): HA 3.899 3.899 4.278 -0.379 RESID 38 (E): CA 56.221 56.221 55.603 0.618 RESID 38 (E): CB 29.513 29.513 30.638 -1.125 RESID 38 (E): H 8.099 8.099 8.385 -0.286 RESID 39 (C): N 119.239 119.239 117.554 1.685 RESID 39 (C): HA 4.556 4.556 5.060 -0.504 RESID 39 (C): CB 37.325 37.325 30.215 7.110 RESID 39 (C): H 8.370 8.370 9.006 -0.636 N HA C CA CB H RESID 3 (A): 2.292 -0.025 ----- 0.107 0.101 0.110 RESID 4 (V): 2.368 -0.337 ----- 0.369 0.370 0.008 RESID 5 (C): -0.847 0.078 ----- ----- 7.684 -0.271 RESID 6 (T): -8.585 0.076 ----- ----- ----- 0.279 RESID 7 (T): 3.006 0.359 ----- ----- ----- 0.130 RESID 8 (E): 1.874 -0.186 ----- 1.282 -1.206 -0.018 RESID 9 (W): -0.645 0.488 ----- ----- -0.082 0.221 RESID 10 (D): -2.158 -0.066 ----- -0.611 -3.441 0.839 RESID 11 (P): ----- -0.766 ----- 0.616 1.424 ----- RESID 12 (V): -6.748 -0.266 ----- ----- ----- -0.197 RESID 13 (C): -1.173 -0.290 ----- -2.803 9.131 -0.431 RESID 14 (G): 2.164 ----- ----- 1.426 ----- 0.130 RESID 15 (K): 1.865 -0.095 ----- 0.387 -0.139 0.352 RESID 16 (D): -1.288 -0.244 ----- ----- -0.898 0.345 RESID 17 (G): 1.522 ----- ----- -0.026 ----- 0.270 RESID 18 (K): 1.365 -0.150 ----- 0.815 0.007 0.158 RESID 19 (T): 2.448 -0.044 ----- ----- 0.296 -0.156 RESID 20 (Y): 0.705 -0.302 ----- ----- 0.876 0.148 RESID 21 (S): -0.985 -0.269 ----- 0.300 -0.054 0.087 RESID 22 (N): -9.986 -0.063 ----- ----- 0.866 -0.734 RESID 23 (L): -1.482 -0.292 ----- 0.075 0.894 0.439 RESID 24 (C): 1.864 0.108 ----- -2.118 9.948 -0.019 RESID 25 (W): 0.024 -0.034 ----- ----- 0.902 -1.069 RESID 26 (L): 1.506 0.149 ----- 1.445 0.313 -0.142 RESID 27 (N): 0.298 0.088 ----- ----- -1.076 0.250 RESID 28 (E): 0.551 -0.089 ----- 0.093 -1.084 -0.017 RESID 29 (A): 1.261 -0.056 ----- 0.320 -0.527 -0.233 RESID 30 (G): -0.599 ----- ----- 0.673 ----- 0.073 RESID 31 (V): -3.571 -0.103 ----- -1.168 ----- -0.556 RESID 32 (G): -1.966 ----- ----- 0.475 ----- 0.297 RESID 33 (L): 2.325 -0.265 ----- 0.344 -0.668 0.442 RESID 34 (D): 2.833 0.177 ----- ----- -1.063 0.278 RESID 35 (H): -12.044 -0.090 ----- ----- -1.798 -0.632 RESID 36 (E): 0.045 -0.004 ----- 1.635 -1.979 0.557 RESID 37 (G): 3.754 ----- ----- 0.201 ----- -0.001 RESID 38 (E): -7.323 -0.379 ----- 0.618 -1.125 -0.286 RESID 39 (C): 1.685 -0.504 ----- ----- 7.110 -0.636 DATA CS_STAT_INFO N RMS: 3.783 ppm Count: 37 Average Difference: 0.597 +/- 3.787 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 43 Average Difference: 0.046 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 24 Average Difference: -0.211 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 3.344 ppm Count: 29 Average Difference: -0.842 +/- 3.294 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 37 Average Difference: -0.011 +/- 0.394 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 123.436 3.515 RESID 2 (A): HA 4.301 4.301 4.166 0.135 RESID 2 (A): CA 52.406 52.406 53.526 -1.120 RESID 2 (A): CB 19.210 19.210 18.930 0.279 RESID 2 (A): H 8.685 8.685 8.349 0.336 RESID 3 (A): N 124.358 124.358 120.195 4.163 RESID 3 (A): HA 4.269 4.269 4.283 -0.014 RESID 3 (A): CA 52.178 52.178 51.772 0.407 RESID 3 (A): CB 19.345 19.345 19.044 0.301 RESID 3 (A): H 8.328 8.328 7.642 0.686 RESID 4 (V): N 119.842 119.842 116.734 3.108 RESID 4 (V): HA 3.949 3.949 4.273 -0.324 RESID 4 (V): CA 62.170 62.170 62.224 -0.054 RESID 4 (V): CB 32.626 32.626 32.978 -0.352 RESID 4 (V): H 8.107 8.107 8.568 -0.461 RESID 5 (C): N 121.502 121.502 120.132 1.370 RESID 5 (C): HA 4.633 4.633 4.722 -0.089 RESID 5 (C): CB 35.325 35.325 28.327 6.998 RESID 5 (C): H 7.666 7.666 7.776 -0.110 RESID 6 (T): N 109.529 109.529 116.920 -7.391 RESID 6 (T): HA 4.674 4.674 4.551 0.123 RESID 6 (T): H 8.411 8.411 8.231 0.180 RESID 7 (T): N 112.520 112.520 109.516 3.004 RESID 7 (T): HA 4.729 4.729 4.294 0.435 RESID 7 (T): H 8.362 8.362 8.303 0.059 RESID 8 (E): N 123.121 123.121 121.674 1.447 RESID 8 (E): HA 4.138 4.138 4.363 -0.225 RESID 8 (E): CA 57.299 57.299 55.997 1.302 RESID 8 (E): CB 29.033 29.033 29.995 -0.962 RESID 8 (E): H 7.885 7.885 7.732 0.153 RESID 9 (W): N 126.973 126.973 129.179 -2.206 RESID 9 (W): HA 4.938 4.938 4.794 0.144 RESID 9 (W): CB 29.305 29.305 29.223 0.082 RESID 9 (W): H 8.799 8.799 8.678 0.121 RESID 10 (D): N 126.641 126.641 127.918 -1.277 RESID 10 (D): HA 4.656 4.656 4.789 -0.133 RESID 10 (D): CA 50.047 50.047 50.123 -0.076 RESID 10 (D): CB 38.489 38.489 42.654 -4.165 RESID 10 (D): H 8.790 8.790 7.893 0.897 RESID 11 (P): HA 4.054 4.054 4.644 -0.590 RESID 11 (P): CA 62.749 62.749 62.500 0.249 RESID 11 (P): CB 33.189 33.189 32.145 1.044 RESID 12 (V): N 110.024 110.024 116.019 -5.995 RESID 12 (V): HA 4.447 4.447 4.738 -0.291 RESID 12 (V): H 8.078 8.078 8.443 -0.365 RESID 13 (C): N 120.371 120.371 120.600 -0.229 RESID 13 (C): HA 5.222 5.222 5.365 -0.143 RESID 13 (C): CA 53.837 53.837 56.829 -2.992 RESID 13 (C): CB 38.384 38.384 29.477 8.908 RESID 13 (C): H 8.431 8.431 8.849 -0.418 RESID 14 (G): N 116.333 116.333 114.270 2.063 RESID 14 (G): CA 45.741 45.741 44.224 1.517 RESID 14 (G): H 9.577 9.577 9.387 0.190 RESID 15 (K): N 122.042 122.042 121.417 0.625 RESID 15 (K): HA 4.004 4.004 4.040 -0.036 RESID 15 (K): CA 59.084 59.084 58.834 0.250 RESID 15 (K): CB 32.259 32.259 32.445 -0.186 RESID 15 (K): H 8.838 8.838 8.703 0.135 RESID 16 (D): N 116.512 116.512 117.259 -0.747 RESID 16 (D): HA 4.405 4.405 4.708 -0.303 RESID 16 (D): CB 39.824 39.824 40.186 -0.362 RESID 16 (D): H 8.354 8.354 8.067 0.287 RESID 17 (G): N 108.685 108.685 107.417 1.268 RESID 17 (G): CA 45.730 45.730 45.532 0.198 RESID 17 (G): H 8.215 8.215 8.103 0.112 RESID 18 (K): N 121.419 121.419 120.525 0.894 RESID 18 (K): HA 4.396 4.396 4.637 -0.241 RESID 18 (K): CA 54.813 54.813 53.856 0.957 RESID 18 (K): CB 33.625 33.625 34.421 -0.796 RESID 18 (K): H 7.827 7.827 7.541 0.286 RESID 19 (T): N 121.800 121.800 119.450 2.350 RESID 19 (T): HA 4.843 4.843 4.839 0.004 RESID 19 (T): CB 69.515 69.515 69.175 0.340 RESID 19 (T): H 8.344 8.344 8.484 -0.140 RESID 20 (Y): N 127.910 127.910 126.240 1.670 RESID 20 (Y): HA 4.508 4.508 4.831 -0.323 RESID 20 (Y): CB 41.681 41.681 40.927 0.754 RESID 20 (Y): H 9.355 9.355 9.181 0.174 RESID 21 (S): N 116.849 116.849 118.021 -1.172 RESID 21 (S): HA 3.804 3.804 4.037 -0.233 RESID 21 (S): CA 61.968 61.968 60.855 1.113 RESID 21 (S): CB 63.517 63.517 63.536 -0.020 RESID 21 (S): H 9.035 9.035 8.892 0.143 RESID 22 (N): N 105.634 105.634 118.247 -12.613 RESID 22 (N): HA 4.813 4.813 4.988 -0.175 RESID 22 (N): CB 40.080 40.080 40.069 0.011 RESID 22 (N): H 7.344 7.344 8.137 -0.793 RESID 23 (L): N 118.802 118.802 122.160 -3.358 RESID 23 (L): HA 3.857 3.857 4.240 -0.383 RESID 23 (L): CA 57.560 57.560 56.922 0.638 RESID 23 (L): CB 42.864 42.864 41.842 1.022 RESID 23 (L): H 8.832 8.832 8.319 0.513 RESID 24 (C): N 119.567 119.567 119.518 0.049 RESID 24 (C): HA 4.139 4.139 4.161 -0.022 RESID 24 (C): CA 60.622 60.622 63.055 -2.433 RESID 24 (C): CB 35.293 35.293 25.289 10.004 RESID 24 (C): H 8.180 8.180 7.729 0.451 RESID 25 (W): N 120.561 120.561 119.892 0.669 RESID 25 (W): HA 4.340 4.340 4.417 -0.077 RESID 25 (W): CB 30.325 30.325 29.416 0.909 RESID 25 (W): H 7.587 7.587 7.221 0.366 RESID 26 (L): N 122.581 122.581 121.256 1.325 RESID 26 (L): HA 2.935 2.935 2.929 0.006 RESID 26 (L): CA 58.635 58.635 57.359 1.276 RESID 26 (L): CB 41.365 41.365 41.119 0.246 RESID 26 (L): H 7.312 7.312 7.362 -0.050 RESID 27 (N): N 117.645 117.645 117.441 0.204 RESID 27 (N): HA 4.411 4.411 4.417 -0.006 RESID 27 (N): CB 37.644 37.644 37.982 -0.338 RESID 27 (N): H 8.444 8.444 8.257 0.187 RESID 28 (E): N 121.101 121.101 120.275 0.826 RESID 28 (E): HA 4.017 4.017 4.166 -0.149 RESID 28 (E): CA 58.804 58.804 58.569 0.235 RESID 28 (E): CB 28.166 28.166 28.973 -0.807 RESID 28 (E): H 8.365 8.365 8.389 -0.024 RESID 29 (A): N 120.397 120.397 119.471 0.926 RESID 29 (A): HA 4.335 4.335 4.376 -0.041 RESID 29 (A): CA 52.561 52.561 52.112 0.449 RESID 29 (A): CB 18.678 18.678 19.081 -0.403 RESID 29 (A): H 7.530 7.530 7.576 -0.046 RESID 30 (G): N 106.021 106.021 107.027 -1.006 RESID 30 (G): CA 46.111 46.111 45.289 0.822 RESID 30 (G): H 7.793 7.793 7.628 0.165 RESID 31 (V): N 116.550 116.550 119.534 -2.984 RESID 31 (V): HA 4.066 4.066 4.188 -0.122 RESID 31 (V): CA 60.934 60.934 61.417 -0.483 RESID 31 (V): H 6.611 6.611 7.198 -0.587 RESID 32 (G): N 110.423 110.423 112.423 -2.000 RESID 32 (G): CA 44.572 44.572 44.162 0.410 RESID 32 (G): H 8.551 8.551 8.327 0.224 RESID 33 (L): N 124.291 124.291 122.501 1.790 RESID 33 (L): HA 3.949 3.949 4.200 -0.251 RESID 33 (L): CA 55.823 55.823 55.524 0.299 RESID 33 (L): CB 43.070 43.070 43.773 -0.703 RESID 33 (L): H 8.613 8.613 8.185 0.428 RESID 34 (D): N 126.710 126.710 123.578 3.132 RESID 34 (D): HA 4.789 4.789 4.729 0.060 RESID 34 (D): CB 42.065 42.065 43.501 -1.436 RESID 34 (D): H 9.091 9.091 8.832 0.259 RESID 35 (H): N 106.163 106.163 118.245 -12.082 RESID 35 (H): HA 4.822 4.822 4.866 -0.044 RESID 35 (H): CB 30.351 30.351 32.604 -2.253 RESID 35 (H): H 7.302 7.302 7.911 -0.609 RESID 36 (E): N 120.636 120.636 120.972 -0.336 RESID 36 (E): HA 4.209 4.209 4.156 0.053 RESID 36 (E): CA 57.734 57.734 56.199 1.535 RESID 36 (E): CB 29.241 29.241 31.064 -1.823 RESID 36 (E): H 9.309 9.309 8.734 0.575 RESID 37 (G): N 115.205 115.205 111.690 3.515 RESID 37 (G): CA 44.550 44.550 44.357 0.193 RESID 37 (G): H 8.153 8.153 8.302 -0.149 RESID 38 (E): N 112.146 112.146 119.522 -7.376 RESID 38 (E): HA 3.899 3.899 4.196 -0.297 RESID 38 (E): CA 56.221 56.221 57.156 -0.935 RESID 38 (E): CB 29.513 29.513 30.591 -1.079 RESID 38 (E): H 8.099 8.099 8.471 -0.372 RESID 39 (C): N 119.239 119.239 119.705 -0.466 RESID 39 (C): HA 4.556 4.556 4.948 -0.392 RESID 39 (C): CB 37.325 37.325 29.853 7.472 RESID 39 (C): H 8.370 8.370 8.654 -0.284 N HA C CA CB H RESID 3 (A): 4.163 -0.014 ----- 0.407 0.301 0.686 RESID 4 (V): 3.108 -0.324 ----- -0.054 -0.352 -0.461 RESID 5 (C): 1.370 -0.089 ----- ----- 6.998 -0.110 RESID 6 (T): -7.391 0.123 ----- ----- ----- 0.180 RESID 7 (T): 3.004 0.435 ----- ----- ----- 0.059 RESID 8 (E): 1.447 -0.225 ----- 1.302 -0.962 0.153 RESID 9 (W): -2.206 0.144 ----- ----- 0.082 0.121 RESID 10 (D): -1.277 -0.133 ----- -0.076 -4.165 0.897 RESID 11 (P): ----- -0.590 ----- 0.249 1.044 ----- RESID 12 (V): -5.995 -0.291 ----- ----- ----- -0.365 RESID 13 (C): -0.229 -0.143 ----- -2.992 8.908 -0.418 RESID 14 (G): 2.063 ----- ----- 1.517 ----- 0.190 RESID 15 (K): 0.625 -0.036 ----- 0.250 -0.186 0.135 RESID 16 (D): -0.747 -0.303 ----- ----- -0.362 0.287 RESID 17 (G): 1.268 ----- ----- 0.198 ----- 0.112 RESID 18 (K): 0.894 -0.241 ----- 0.957 -0.796 0.286 RESID 19 (T): 2.350 0.004 ----- ----- 0.340 -0.140 RESID 20 (Y): 1.670 -0.323 ----- ----- 0.754 0.174 RESID 21 (S): -1.172 -0.233 ----- 1.113 -0.020 0.143 RESID 22 (N): -12.613 -0.175 ----- ----- 0.011 -0.793 RESID 23 (L): -3.358 -0.383 ----- 0.638 1.022 0.513 RESID 24 (C): 0.049 -0.022 ----- -2.433 10.004 0.451 RESID 25 (W): 0.669 -0.077 ----- ----- 0.909 0.366 RESID 26 (L): 1.325 0.006 ----- 1.276 0.246 -0.050 RESID 27 (N): 0.204 -0.006 ----- ----- -0.338 0.187 RESID 28 (E): 0.826 -0.149 ----- 0.235 -0.807 -0.024 RESID 29 (A): 0.926 -0.041 ----- 0.449 -0.403 -0.046 RESID 30 (G): -1.006 ----- ----- 0.822 ----- 0.165 RESID 31 (V): -2.984 -0.122 ----- -0.483 ----- -0.587 RESID 32 (G): -2.000 ----- ----- 0.410 ----- 0.224 RESID 33 (L): 1.790 -0.251 ----- 0.299 -0.703 0.428 RESID 34 (D): 3.132 0.060 ----- ----- -1.436 0.259 RESID 35 (H): -12.082 -0.044 ----- ----- -2.253 -0.609 RESID 36 (E): -0.336 0.053 ----- 1.535 -1.823 0.575 RESID 37 (G): 3.515 ----- ----- 0.193 ----- -0.149 RESID 38 (E): -7.376 -0.297 ----- -0.935 -1.079 -0.372 RESID 39 (C): -0.466 -0.392 ----- ----- 7.472 -0.284 DATA CS_STAT_INFO N RMS: 3.962 ppm Count: 37 Average Difference: 0.630 +/- 3.966 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 43 Average Difference: 0.048 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 24 Average Difference: -0.157 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 3.324 ppm Count: 29 Average Difference: -0.782 +/- 3.287 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 37 Average Difference: -0.068 +/- 0.373 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 127.067 -0.116 RESID 2 (A): HA 4.301 4.301 3.970 0.331 RESID 2 (A): CA 52.406 52.406 53.209 -0.803 RESID 2 (A): CB 19.210 19.210 17.988 1.222 RESID 2 (A): H 8.685 8.685 8.210 0.475 RESID 3 (A): N 124.358 124.358 121.957 2.401 RESID 3 (A): HA 4.269 4.269 4.226 0.043 RESID 3 (A): CA 52.178 52.178 53.727 -1.549 RESID 3 (A): CB 19.345 19.345 19.346 -0.001 RESID 3 (A): H 8.328 8.328 8.613 -0.285 RESID 4 (V): N 119.842 119.842 109.646 10.196 RESID 4 (V): HA 3.949 3.949 4.480 -0.531 RESID 4 (V): CA 62.170 62.170 62.482 -0.312 RESID 4 (V): CB 32.626 32.626 32.841 -0.215 RESID 4 (V): H 8.107 8.107 7.834 0.273 RESID 5 (C): N 121.502 121.502 122.501 -0.999 RESID 5 (C): HA 4.633 4.633 4.647 -0.014 RESID 5 (C): CB 35.325 35.325 28.329 6.996 RESID 5 (C): H 7.666 7.666 7.824 -0.158 RESID 6 (T): N 109.529 109.529 115.892 -6.363 RESID 6 (T): HA 4.674 4.674 4.590 0.084 RESID 6 (T): H 8.411 8.411 8.278 0.133 RESID 7 (T): N 112.520 112.520 112.017 0.503 RESID 7 (T): HA 4.729 4.729 4.407 0.322 RESID 7 (T): H 8.362 8.362 8.367 -0.005 RESID 8 (E): N 123.121 123.121 122.516 0.605 RESID 8 (E): HA 4.138 4.138 4.389 -0.251 RESID 8 (E): CA 57.299 57.299 55.725 1.574 RESID 8 (E): CB 29.033 29.033 30.366 -1.333 RESID 8 (E): H 7.885 7.885 7.846 0.039 RESID 9 (W): N 126.973 126.973 128.161 -1.188 RESID 9 (W): HA 4.938 4.938 4.487 0.452 RESID 9 (W): CB 29.305 29.305 29.409 -0.104 RESID 9 (W): H 8.799 8.799 8.521 0.278 RESID 10 (D): N 126.641 126.641 128.762 -2.121 RESID 10 (D): HA 4.656 4.656 4.838 -0.182 RESID 10 (D): CA 50.047 50.047 50.220 -0.173 RESID 10 (D): CB 38.489 38.489 42.940 -4.451 RESID 10 (D): H 8.790 8.790 7.935 0.855 RESID 11 (P): HA 4.054 4.054 4.605 -0.551 RESID 11 (P): CA 62.749 62.749 62.325 0.424 RESID 11 (P): CB 33.189 33.189 31.717 1.472 RESID 12 (V): N 110.024 110.024 115.303 -5.279 RESID 12 (V): HA 4.447 4.447 4.758 -0.311 RESID 12 (V): H 8.078 8.078 8.538 -0.460 RESID 13 (C): N 120.371 120.371 120.834 -0.463 RESID 13 (C): HA 5.222 5.222 5.384 -0.162 RESID 13 (C): CA 53.837 53.837 57.102 -3.265 RESID 13 (C): CB 38.384 38.384 29.450 8.934 RESID 13 (C): H 8.431 8.431 8.783 -0.352 RESID 14 (G): N 116.333 116.333 113.933 2.400 RESID 14 (G): CA 45.741 45.741 44.161 1.580 RESID 14 (G): H 9.577 9.577 9.235 0.342 RESID 15 (K): N 122.042 122.042 119.405 2.637 RESID 15 (K): HA 4.004 4.004 4.226 -0.222 RESID 15 (K): CA 59.084 59.084 58.427 0.657 RESID 15 (K): CB 32.259 32.259 32.510 -0.251 RESID 15 (K): H 8.838 8.838 8.564 0.274 RESID 16 (D): N 116.512 116.512 116.053 0.459 RESID 16 (D): HA 4.405 4.405 4.753 -0.348 RESID 16 (D): CB 39.824 39.824 39.830 -0.006 RESID 16 (D): H 8.354 8.354 8.046 0.308 RESID 17 (G): N 108.685 108.685 108.249 0.436 RESID 17 (G): CA 45.730 45.730 45.718 0.012 RESID 17 (G): H 8.215 8.215 7.946 0.269 RESID 18 (K): N 121.419 121.419 121.391 0.028 RESID 18 (K): HA 4.396 4.396 4.232 0.164 RESID 18 (K): CA 54.813 54.813 55.033 -0.220 RESID 18 (K): CB 33.625 33.625 32.348 1.277 RESID 18 (K): H 7.827 7.827 7.971 -0.144 RESID 19 (T): N 121.800 121.800 119.993 1.807 RESID 19 (T): HA 4.843 4.843 4.838 0.005 RESID 19 (T): CB 69.515 69.515 69.375 0.140 RESID 19 (T): H 8.344 8.344 8.420 -0.076 RESID 20 (Y): N 127.910 127.910 127.460 0.450 RESID 20 (Y): HA 4.508 4.508 4.793 -0.285 RESID 20 (Y): CB 41.681 41.681 40.590 1.091 RESID 20 (Y): H 9.355 9.355 9.020 0.335 RESID 21 (S): N 116.849 116.849 119.687 -2.838 RESID 21 (S): HA 3.804 3.804 4.038 -0.234 RESID 21 (S): CA 61.968 61.968 61.477 0.491 RESID 21 (S): CB 63.517 63.517 63.811 -0.294 RESID 21 (S): H 9.035 9.035 9.045 -0.010 RESID 22 (N): N 105.634 105.634 114.648 -9.014 RESID 22 (N): HA 4.813 4.813 4.859 -0.046 RESID 22 (N): CB 40.080 40.080 40.148 -0.068 RESID 22 (N): H 7.344 7.344 7.883 -0.539 RESID 23 (L): N 118.802 118.802 120.052 -1.250 RESID 23 (L): HA 3.857 3.857 4.226 -0.369 RESID 23 (L): CA 57.560 57.560 57.052 0.508 RESID 23 (L): CB 42.864 42.864 41.918 0.946 RESID 23 (L): H 8.832 8.832 8.436 0.396 RESID 24 (C): N 119.567 119.567 120.786 -1.219 RESID 24 (C): HA 4.139 4.139 3.953 0.186 RESID 24 (C): CA 60.622 60.622 63.149 -2.527 RESID 24 (C): CB 35.293 35.293 25.402 9.891 RESID 24 (C): H 8.180 8.180 8.118 0.062 RESID 25 (W): N 120.561 120.561 120.580 -0.019 RESID 25 (W): HA 4.340 4.340 4.602 -0.262 RESID 25 (W): CB 30.325 30.325 29.244 1.081 RESID 25 (W): H 7.587 7.587 8.931 -1.344 RESID 26 (L): N 122.581 122.581 120.624 1.957 RESID 26 (L): HA 2.935 2.935 2.872 0.063 RESID 26 (L): CA 58.635 58.635 57.659 0.976 RESID 26 (L): CB 41.365 41.365 41.157 0.208 RESID 26 (L): H 7.312 7.312 7.495 -0.183 RESID 27 (N): N 117.645 117.645 117.325 0.320 RESID 27 (N): HA 4.411 4.411 4.276 0.135 RESID 27 (N): CB 37.644 37.644 38.873 -1.230 RESID 27 (N): H 8.444 8.444 8.201 0.243 RESID 28 (E): N 121.101 121.101 119.417 1.684 RESID 28 (E): HA 4.017 4.017 4.033 -0.016 RESID 28 (E): CA 58.804 58.804 58.473 0.331 RESID 28 (E): CB 28.166 28.166 29.665 -1.499 RESID 28 (E): H 8.365 8.365 8.238 0.127 RESID 29 (A): N 120.397 120.397 118.810 1.587 RESID 29 (A): HA 4.335 4.335 4.361 -0.026 RESID 29 (A): CA 52.561 52.561 51.951 0.610 RESID 29 (A): CB 18.678 18.678 18.855 -0.177 RESID 29 (A): H 7.530 7.530 7.610 -0.080 RESID 30 (G): N 106.021 106.021 107.856 -1.835 RESID 30 (G): CA 46.111 46.111 45.338 0.773 RESID 30 (G): H 7.793 7.793 7.564 0.229 RESID 31 (V): N 116.550 116.550 119.736 -3.186 RESID 31 (V): HA 4.066 4.066 4.235 -0.169 RESID 31 (V): CA 60.934 60.934 61.388 -0.454 RESID 31 (V): H 6.611 6.611 7.259 -0.648 RESID 32 (G): N 110.423 110.423 112.883 -2.460 RESID 32 (G): CA 44.572 44.572 44.375 0.197 RESID 32 (G): H 8.551 8.551 8.388 0.163 RESID 33 (L): N 124.291 124.291 122.618 1.673 RESID 33 (L): HA 3.949 3.949 4.153 -0.204 RESID 33 (L): CA 55.823 55.823 55.888 -0.065 RESID 33 (L): CB 43.070 43.070 43.631 -0.561 RESID 33 (L): H 8.613 8.613 8.317 0.296 RESID 34 (D): N 126.710 126.710 124.023 2.687 RESID 34 (D): HA 4.789 4.789 4.744 0.045 RESID 34 (D): CB 42.065 42.065 43.659 -1.594 RESID 34 (D): H 9.091 9.091 8.424 0.667 RESID 35 (H): N 106.163 106.163 118.239 -12.076 RESID 35 (H): HA 4.822 4.822 4.836 -0.014 RESID 35 (H): CB 30.351 30.351 31.681 -1.330 RESID 35 (H): H 7.302 7.302 7.882 -0.580 RESID 36 (E): N 120.636 120.636 121.583 -0.947 RESID 36 (E): HA 4.209 4.209 4.099 0.110 RESID 36 (E): CA 57.734 57.734 56.407 1.327 RESID 36 (E): CB 29.241 29.241 30.342 -1.101 RESID 36 (E): H 9.309 9.309 8.760 0.549 RESID 37 (G): N 115.205 115.205 111.531 3.674 RESID 37 (G): CA 44.550 44.550 44.450 0.100 RESID 37 (G): H 8.153 8.153 8.330 -0.177 RESID 38 (E): N 112.146 112.146 119.717 -7.571 RESID 38 (E): HA 3.899 3.899 4.271 -0.372 RESID 38 (E): CA 56.221 56.221 55.371 0.850 RESID 38 (E): CB 29.513 29.513 30.824 -1.311 RESID 38 (E): H 8.099 8.099 8.397 -0.298 RESID 39 (C): N 119.239 119.239 119.843 -0.604 RESID 39 (C): HA 4.556 4.556 4.888 -0.332 RESID 39 (C): CB 37.325 37.325 29.379 7.946 RESID 39 (C): H 8.370 8.370 8.635 -0.265 N HA C CA CB H RESID 3 (A): 2.401 0.043 ----- -1.549 -0.001 -0.285 RESID 4 (V): 10.196 -0.531 ----- -0.312 -0.215 0.273 RESID 5 (C): -0.999 -0.014 ----- ----- 6.996 -0.158 RESID 6 (T): -6.363 0.084 ----- ----- ----- 0.133 RESID 7 (T): 0.503 0.322 ----- ----- ----- -0.005 RESID 8 (E): 0.605 -0.251 ----- 1.574 -1.333 0.039 RESID 9 (W): -1.188 0.452 ----- ----- -0.104 0.278 RESID 10 (D): -2.121 -0.182 ----- -0.173 -4.451 0.855 RESID 11 (P): ----- -0.551 ----- 0.424 1.472 ----- RESID 12 (V): -5.279 -0.311 ----- ----- ----- -0.460 RESID 13 (C): -0.463 -0.162 ----- -3.265 8.934 -0.352 RESID 14 (G): 2.400 ----- ----- 1.580 ----- 0.342 RESID 15 (K): 2.637 -0.222 ----- 0.657 -0.251 0.274 RESID 16 (D): 0.459 -0.348 ----- ----- -0.006 0.308 RESID 17 (G): 0.436 ----- ----- 0.012 ----- 0.269 RESID 18 (K): 0.028 0.164 ----- -0.220 1.277 -0.144 RESID 19 (T): 1.807 0.005 ----- ----- 0.140 -0.076 RESID 20 (Y): 0.450 -0.285 ----- ----- 1.091 0.335 RESID 21 (S): -2.838 -0.234 ----- 0.491 -0.294 -0.010 RESID 22 (N): -9.014 -0.046 ----- ----- -0.068 -0.539 RESID 23 (L): -1.250 -0.369 ----- 0.508 0.946 0.396 RESID 24 (C): -1.219 0.186 ----- -2.527 9.891 0.062 RESID 25 (W): -0.019 -0.262 ----- ----- 1.081 -1.344 RESID 26 (L): 1.957 0.063 ----- 0.976 0.208 -0.183 RESID 27 (N): 0.320 0.135 ----- ----- -1.230 0.243 RESID 28 (E): 1.684 -0.016 ----- 0.331 -1.499 0.127 RESID 29 (A): 1.587 -0.026 ----- 0.610 -0.177 -0.080 RESID 30 (G): -1.835 ----- ----- 0.773 ----- 0.229 RESID 31 (V): -3.186 -0.169 ----- -0.454 ----- -0.648 RESID 32 (G): -2.460 ----- ----- 0.197 ----- 0.163 RESID 33 (L): 1.673 -0.204 ----- -0.065 -0.561 0.296 RESID 34 (D): 2.687 0.045 ----- ----- -1.594 0.667 RESID 35 (H): -12.076 -0.014 ----- ----- -1.330 -0.580 RESID 36 (E): -0.947 0.110 ----- 1.327 -1.101 0.549 RESID 37 (G): 3.674 ----- ----- 0.100 ----- -0.177 RESID 38 (E): -7.571 -0.372 ----- 0.850 -1.311 -0.298 RESID 39 (C): -0.604 -0.332 ----- ----- 7.946 -0.265 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 37 Average Difference: 0.650 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 43 Average Difference: 0.035 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 24 Average Difference: -0.043 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 3.381 ppm Count: 29 Average Difference: -0.885 +/- 3.321 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 37 Average Difference: -0.019 +/- 0.418 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 124.739 2.212 RESID 2 (A): HA 4.301 4.301 4.260 0.041 RESID 2 (A): CA 52.406 52.406 52.225 0.181 RESID 2 (A): CB 19.210 19.210 19.164 0.046 RESID 2 (A): H 8.685 8.685 8.112 0.573 RESID 3 (A): N 124.358 124.358 127.005 -2.647 RESID 3 (A): HA 4.269 4.269 4.335 -0.066 RESID 3 (A): CA 52.178 52.178 52.212 -0.035 RESID 3 (A): CB 19.345 19.345 17.561 1.784 RESID 3 (A): H 8.328 8.328 8.436 -0.108 RESID 4 (V): N 119.842 119.842 113.325 6.517 RESID 4 (V): HA 3.949 3.949 4.375 -0.426 RESID 4 (V): CA 62.170 62.170 61.472 0.698 RESID 4 (V): CB 32.626 32.626 31.811 0.815 RESID 4 (V): H 8.107 8.107 7.574 0.533 RESID 5 (C): N 121.502 121.502 120.991 0.511 RESID 5 (C): HA 4.633 4.633 4.498 0.135 RESID 5 (C): CB 35.325 35.325 26.701 8.624 RESID 5 (C): H 7.666 7.666 7.829 -0.163 RESID 6 (T): N 109.529 109.529 120.254 -10.725 RESID 6 (T): HA 4.674 4.674 4.397 0.277 RESID 6 (T): H 8.411 8.411 8.171 0.240 RESID 7 (T): N 112.520 112.520 110.688 1.832 RESID 7 (T): HA 4.729 4.729 4.447 0.282 RESID 7 (T): H 8.362 8.362 8.271 0.091 RESID 8 (E): N 123.121 123.121 121.715 1.406 RESID 8 (E): HA 4.138 4.138 4.313 -0.175 RESID 8 (E): CA 57.299 57.299 56.639 0.660 RESID 8 (E): CB 29.033 29.033 30.041 -1.008 RESID 8 (E): H 7.885 7.885 7.658 0.227 RESID 9 (W): N 126.973 126.973 127.587 -0.614 RESID 9 (W): HA 4.938 4.938 4.498 0.440 RESID 9 (W): CB 29.305 29.305 29.328 -0.023 RESID 9 (W): H 8.799 8.799 8.465 0.334 RESID 10 (D): N 126.641 126.641 128.563 -1.922 RESID 10 (D): HA 4.656 4.656 4.751 -0.095 RESID 10 (D): CA 50.047 50.047 50.711 -0.664 RESID 10 (D): CB 38.489 38.489 42.085 -3.596 RESID 10 (D): H 8.790 8.790 8.092 0.698 RESID 11 (P): HA 4.054 4.054 4.845 -0.791 RESID 11 (P): CA 62.749 62.749 61.996 0.753 RESID 11 (P): CB 33.189 33.189 32.020 1.169 RESID 12 (V): N 110.024 110.024 114.391 -4.367 RESID 12 (V): HA 4.447 4.447 4.819 -0.372 RESID 12 (V): H 8.078 8.078 8.275 -0.197 RESID 13 (C): N 120.371 120.371 120.625 -0.254 RESID 13 (C): HA 5.222 5.222 5.610 -0.388 RESID 13 (C): CA 53.837 53.837 57.035 -3.198 RESID 13 (C): CB 38.384 38.384 29.893 8.491 RESID 13 (C): H 8.431 8.431 8.886 -0.455 RESID 14 (G): N 116.333 116.333 113.605 2.728 RESID 14 (G): CA 45.741 45.741 44.301 1.440 RESID 14 (G): H 9.577 9.577 9.225 0.352 RESID 15 (K): N 122.042 122.042 119.575 2.467 RESID 15 (K): HA 4.004 4.004 4.050 -0.046 RESID 15 (K): CA 59.084 59.084 58.677 0.407 RESID 15 (K): CB 32.259 32.259 32.437 -0.178 RESID 15 (K): H 8.838 8.838 8.504 0.334 RESID 16 (D): N 116.512 116.512 117.524 -1.012 RESID 16 (D): HA 4.405 4.405 4.644 -0.239 RESID 16 (D): CB 39.824 39.824 40.701 -0.877 RESID 16 (D): H 8.354 8.354 8.033 0.321 RESID 17 (G): N 108.685 108.685 107.336 1.349 RESID 17 (G): CA 45.730 45.730 45.890 -0.160 RESID 17 (G): H 8.215 8.215 7.894 0.321 RESID 18 (K): N 121.419 121.419 119.626 1.793 RESID 18 (K): HA 4.396 4.396 4.570 -0.174 RESID 18 (K): CA 54.813 54.813 54.385 0.428 RESID 18 (K): CB 33.625 33.625 33.561 0.064 RESID 18 (K): H 7.827 7.827 8.088 -0.261 RESID 19 (T): N 121.800 121.800 119.447 2.353 RESID 19 (T): HA 4.843 4.843 4.938 -0.095 RESID 19 (T): CB 69.515 69.515 69.294 0.221 RESID 19 (T): H 8.344 8.344 8.505 -0.161 RESID 20 (Y): N 127.910 127.910 126.402 1.508 RESID 20 (Y): HA 4.508 4.508 4.854 -0.346 RESID 20 (Y): CB 41.681 41.681 40.937 0.744 RESID 20 (Y): H 9.355 9.355 9.202 0.153 RESID 21 (S): N 116.849 116.849 118.359 -1.510 RESID 21 (S): HA 3.804 3.804 4.140 -0.336 RESID 21 (S): CA 61.968 61.968 60.955 1.013 RESID 21 (S): CB 63.517 63.517 63.447 0.070 RESID 21 (S): H 9.035 9.035 8.945 0.090 RESID 22 (N): N 105.634 105.634 116.776 -11.142 RESID 22 (N): HA 4.813 4.813 5.104 -0.291 RESID 22 (N): CB 40.080 40.080 39.709 0.371 RESID 22 (N): H 7.344 7.344 8.123 -0.779 RESID 23 (L): N 118.802 118.802 120.054 -1.252 RESID 23 (L): HA 3.857 3.857 4.223 -0.366 RESID 23 (L): CA 57.560 57.560 57.520 0.040 RESID 23 (L): CB 42.864 42.864 41.954 0.910 RESID 23 (L): H 8.832 8.832 8.365 0.467 RESID 24 (C): N 119.567 119.567 118.859 0.708 RESID 24 (C): HA 4.139 4.139 3.988 0.151 RESID 24 (C): CA 60.622 60.622 63.323 -2.701 RESID 24 (C): CB 35.293 35.293 25.427 9.866 RESID 24 (C): H 8.180 8.180 8.291 -0.111 RESID 25 (W): N 120.561 120.561 120.199 0.362 RESID 25 (W): HA 4.340 4.340 4.378 -0.038 RESID 25 (W): CB 30.325 30.325 29.382 0.943 RESID 25 (W): H 7.587 7.587 8.857 -1.270 RESID 26 (L): N 122.581 122.581 121.202 1.379 RESID 26 (L): HA 2.935 2.935 2.883 0.052 RESID 26 (L): CA 58.635 58.635 57.341 1.294 RESID 26 (L): CB 41.365 41.365 41.132 0.233 RESID 26 (L): H 7.312 7.312 7.475 -0.163 RESID 27 (N): N 117.645 117.645 117.459 0.186 RESID 27 (N): HA 4.411 4.411 4.273 0.138 RESID 27 (N): CB 37.644 37.644 38.732 -1.088 RESID 27 (N): H 8.444 8.444 8.083 0.361 RESID 28 (E): N 121.101 121.101 119.306 1.795 RESID 28 (E): HA 4.017 4.017 4.130 -0.113 RESID 28 (E): CA 58.804 58.804 58.459 0.345 RESID 28 (E): CB 28.166 28.166 29.312 -1.147 RESID 28 (E): H 8.365 8.365 8.041 0.324 RESID 29 (A): N 120.397 120.397 119.122 1.275 RESID 29 (A): HA 4.335 4.335 4.379 -0.044 RESID 29 (A): CA 52.561 52.561 52.243 0.318 RESID 29 (A): CB 18.678 18.678 19.011 -0.333 RESID 29 (A): H 7.530 7.530 7.791 -0.261 RESID 30 (G): N 106.021 106.021 107.640 -1.619 RESID 30 (G): CA 46.111 46.111 45.454 0.657 RESID 30 (G): H 7.793 7.793 7.505 0.288 RESID 31 (V): N 116.550 116.550 120.927 -4.377 RESID 31 (V): HA 4.066 4.066 4.052 0.014 RESID 31 (V): CA 60.934 60.934 62.903 -1.969 RESID 31 (V): H 6.611 6.611 7.178 -0.567 RESID 32 (G): N 110.423 110.423 113.358 -2.935 RESID 32 (G): CA 44.572 44.572 44.332 0.240 RESID 32 (G): H 8.551 8.551 8.292 0.259 RESID 33 (L): N 124.291 124.291 122.184 2.107 RESID 33 (L): HA 3.949 3.949 4.169 -0.220 RESID 33 (L): CA 55.823 55.823 55.842 -0.019 RESID 33 (L): CB 43.070 43.070 43.424 -0.354 RESID 33 (L): H 8.613 8.613 8.182 0.431 RESID 34 (D): N 126.710 126.710 124.685 2.025 RESID 34 (D): HA 4.789 4.789 4.694 0.095 RESID 34 (D): CB 42.065 42.065 43.047 -0.982 RESID 34 (D): H 9.091 9.091 8.730 0.361 RESID 35 (H): N 106.163 106.163 118.643 -12.480 RESID 35 (H): HA 4.822 4.822 4.926 -0.104 RESID 35 (H): CB 30.351 30.351 32.127 -1.776 RESID 35 (H): H 7.302 7.302 8.186 -0.884 RESID 36 (E): N 120.636 120.636 120.774 -0.138 RESID 36 (E): HA 4.209 4.209 4.223 -0.014 RESID 36 (E): CA 57.734 57.734 56.124 1.610 RESID 36 (E): CB 29.241 29.241 31.173 -1.932 RESID 36 (E): H 9.309 9.309 8.763 0.546 RESID 37 (G): N 115.205 115.205 111.690 3.515 RESID 37 (G): CA 44.550 44.550 44.316 0.234 RESID 37 (G): H 8.153 8.153 8.057 0.096 RESID 38 (E): N 112.146 112.146 119.067 -6.921 RESID 38 (E): HA 3.899 3.899 4.221 -0.322 RESID 38 (E): CA 56.221 56.221 55.808 0.413 RESID 38 (E): CB 29.513 29.513 30.711 -1.198 RESID 38 (E): H 8.099 8.099 8.370 -0.271 RESID 39 (C): N 119.239 119.239 116.690 2.549 RESID 39 (C): HA 4.556 4.556 5.053 -0.497 RESID 39 (C): CB 37.325 37.325 30.441 6.884 RESID 39 (C): H 8.370 8.370 8.947 -0.577 N HA C CA CB H RESID 3 (A): -2.647 -0.066 ----- -0.035 1.784 -0.108 RESID 4 (V): 6.517 -0.426 ----- 0.698 0.815 0.533 RESID 5 (C): 0.511 0.135 ----- ----- 8.624 -0.163 RESID 6 (T): -10.725 0.277 ----- ----- ----- 0.240 RESID 7 (T): 1.832 0.282 ----- ----- ----- 0.091 RESID 8 (E): 1.406 -0.175 ----- 0.660 -1.008 0.227 RESID 9 (W): -0.614 0.440 ----- ----- -0.023 0.334 RESID 10 (D): -1.922 -0.095 ----- -0.664 -3.596 0.698 RESID 11 (P): ----- -0.791 ----- 0.753 1.169 ----- RESID 12 (V): -4.367 -0.372 ----- ----- ----- -0.197 RESID 13 (C): -0.254 -0.388 ----- -3.198 8.491 -0.455 RESID 14 (G): 2.728 ----- ----- 1.440 ----- 0.352 RESID 15 (K): 2.467 -0.046 ----- 0.407 -0.178 0.334 RESID 16 (D): -1.012 -0.239 ----- ----- -0.877 0.321 RESID 17 (G): 1.349 ----- ----- -0.160 ----- 0.321 RESID 18 (K): 1.793 -0.174 ----- 0.428 0.064 -0.261 RESID 19 (T): 2.353 -0.095 ----- ----- 0.221 -0.161 RESID 20 (Y): 1.508 -0.346 ----- ----- 0.744 0.153 RESID 21 (S): -1.510 -0.336 ----- 1.013 0.070 0.090 RESID 22 (N): -11.142 -0.291 ----- ----- 0.371 -0.779 RESID 23 (L): -1.252 -0.366 ----- 0.040 0.910 0.467 RESID 24 (C): 0.708 0.151 ----- -2.701 9.866 -0.111 RESID 25 (W): 0.362 -0.038 ----- ----- 0.943 -1.270 RESID 26 (L): 1.379 0.052 ----- 1.294 0.233 -0.163 RESID 27 (N): 0.186 0.138 ----- ----- -1.088 0.361 RESID 28 (E): 1.795 -0.113 ----- 0.345 -1.147 0.324 RESID 29 (A): 1.275 -0.044 ----- 0.318 -0.333 -0.261 RESID 30 (G): -1.619 ----- ----- 0.657 ----- 0.288 RESID 31 (V): -4.377 0.014 ----- -1.969 ----- -0.567 RESID 32 (G): -2.935 ----- ----- 0.240 ----- 0.259 RESID 33 (L): 2.107 -0.220 ----- -0.019 -0.354 0.431 RESID 34 (D): 2.025 0.095 ----- ----- -0.982 0.361 RESID 35 (H): -12.480 -0.104 ----- ----- -1.776 -0.884 RESID 36 (E): -0.138 -0.014 ----- 1.610 -1.932 0.546 RESID 37 (G): 3.515 ----- ----- 0.234 ----- 0.096 RESID 38 (E): -6.921 -0.322 ----- 0.413 -1.198 -0.271 RESID 39 (C): 2.549 -0.497 ----- ----- 6.884 -0.577 DATA CS_STAT_INFO N RMS: 4.102 ppm Count: 37 Average Difference: 0.631 +/- 4.109 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 43 Average Difference: 0.056 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 24 Average Difference: -0.083 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 3.351 ppm Count: 29 Average Difference: -0.922 +/- 3.279 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 37 Average Difference: -0.032 +/- 0.447 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 124.079 2.872 RESID 2 (A): HA 4.301 4.301 4.814 -0.513 RESID 2 (A): CA 52.406 52.406 54.102 -1.696 RESID 2 (A): CB 19.210 19.210 19.100 0.110 RESID 2 (A): H 8.685 8.685 8.958 -0.273 RESID 3 (A): N 124.358 124.358 119.972 4.386 RESID 3 (A): HA 4.269 4.269 4.403 -0.134 RESID 3 (A): CA 52.178 52.178 51.597 0.581 RESID 3 (A): CB 19.345 19.345 20.107 -0.762 RESID 3 (A): H 8.328 8.328 7.427 0.901 RESID 4 (V): N 119.842 119.842 115.302 4.540 RESID 4 (V): HA 3.949 3.949 4.367 -0.418 RESID 4 (V): CA 62.170 62.170 62.723 -0.553 RESID 4 (V): CB 32.626 32.626 32.406 0.220 RESID 4 (V): H 8.107 8.107 8.417 -0.310 RESID 5 (C): N 121.502 121.502 122.125 -0.623 RESID 5 (C): HA 4.633 4.633 4.636 -0.003 RESID 5 (C): CB 35.325 35.325 29.397 5.928 RESID 5 (C): H 7.666 7.666 8.037 -0.371 RESID 6 (T): N 109.529 109.529 115.043 -5.514 RESID 6 (T): HA 4.674 4.674 4.660 0.014 RESID 6 (T): H 8.411 8.411 8.651 -0.240 RESID 7 (T): N 112.520 112.520 109.848 2.672 RESID 7 (T): HA 4.729 4.729 4.489 0.240 RESID 7 (T): H 8.362 8.362 8.100 0.262 RESID 8 (E): N 123.121 123.121 122.232 0.889 RESID 8 (E): HA 4.138 4.138 4.263 -0.125 RESID 8 (E): CA 57.299 57.299 56.311 0.988 RESID 8 (E): CB 29.033 29.033 30.184 -1.151 RESID 8 (E): H 7.885 7.885 7.677 0.208 RESID 9 (W): N 126.973 126.973 127.438 -0.465 RESID 9 (W): HA 4.938 4.938 4.476 0.462 RESID 9 (W): CB 29.305 29.305 29.329 -0.024 RESID 9 (W): H 8.799 8.799 8.535 0.264 RESID 10 (D): N 126.641 126.641 128.611 -1.970 RESID 10 (D): HA 4.656 4.656 4.710 -0.054 RESID 10 (D): CA 50.047 50.047 50.663 -0.616 RESID 10 (D): CB 38.489 38.489 42.032 -3.543 RESID 10 (D): H 8.790 8.790 7.854 0.936 RESID 11 (P): HA 4.054 4.054 4.786 -0.732 RESID 11 (P): CA 62.749 62.749 62.204 0.545 RESID 11 (P): CB 33.189 33.189 31.742 1.446 RESID 12 (V): N 110.024 110.024 116.927 -6.903 RESID 12 (V): HA 4.447 4.447 4.692 -0.245 RESID 12 (V): H 8.078 8.078 8.495 -0.417 RESID 13 (C): N 120.371 120.371 121.189 -0.818 RESID 13 (C): HA 5.222 5.222 5.513 -0.291 RESID 13 (C): CA 53.837 53.837 56.798 -2.961 RESID 13 (C): CB 38.384 38.384 29.701 8.683 RESID 13 (C): H 8.431 8.431 8.864 -0.433 RESID 14 (G): N 116.333 116.333 113.889 2.444 RESID 14 (G): CA 45.741 45.741 44.221 1.520 RESID 14 (G): H 9.577 9.577 9.285 0.292 RESID 15 (K): N 122.042 122.042 119.602 2.440 RESID 15 (K): HA 4.004 4.004 4.117 -0.113 RESID 15 (K): CA 59.084 59.084 58.758 0.326 RESID 15 (K): CB 32.259 32.259 32.457 -0.198 RESID 15 (K): H 8.838 8.838 8.593 0.245 RESID 16 (D): N 116.512 116.512 117.019 -0.507 RESID 16 (D): HA 4.405 4.405 4.696 -0.291 RESID 16 (D): CB 39.824 39.824 40.481 -0.657 RESID 16 (D): H 8.354 8.354 7.969 0.385 RESID 17 (G): N 108.685 108.685 107.650 1.035 RESID 17 (G): CA 45.730 45.730 45.803 -0.073 RESID 17 (G): H 8.215 8.215 7.956 0.259 RESID 18 (K): N 121.419 121.419 121.909 -0.490 RESID 18 (K): HA 4.396 4.396 4.214 0.182 RESID 18 (K): CA 54.813 54.813 56.251 -1.438 RESID 18 (K): CB 33.625 33.625 32.886 0.739 RESID 18 (K): H 7.827 7.827 8.002 -0.175 RESID 19 (T): N 121.800 121.800 118.426 3.374 RESID 19 (T): HA 4.843 4.843 4.802 0.041 RESID 19 (T): CB 69.515 69.515 69.295 0.220 RESID 19 (T): H 8.344 8.344 8.218 0.126 RESID 20 (Y): N 127.910 127.910 126.976 0.934 RESID 20 (Y): HA 4.508 4.508 4.849 -0.341 RESID 20 (Y): CB 41.681 41.681 40.726 0.955 RESID 20 (Y): H 9.355 9.355 9.284 0.071 RESID 21 (S): N 116.849 116.849 117.780 -0.931 RESID 21 (S): HA 3.804 3.804 4.060 -0.256 RESID 21 (S): CA 61.968 61.968 61.700 0.268 RESID 21 (S): CB 63.517 63.517 63.700 -0.183 RESID 21 (S): H 9.035 9.035 9.047 -0.012 RESID 22 (N): N 105.634 105.634 115.447 -9.813 RESID 22 (N): HA 4.813 4.813 4.842 -0.029 RESID 22 (N): CB 40.080 40.080 39.119 0.961 RESID 22 (N): H 7.344 7.344 7.977 -0.633 RESID 23 (L): N 118.802 118.802 120.186 -1.384 RESID 23 (L): HA 3.857 3.857 4.119 -0.262 RESID 23 (L): CA 57.560 57.560 57.502 0.058 RESID 23 (L): CB 42.864 42.864 41.973 0.891 RESID 23 (L): H 8.832 8.832 8.358 0.474 RESID 24 (C): N 119.567 119.567 116.929 2.638 RESID 24 (C): HA 4.139 4.139 4.003 0.136 RESID 24 (C): CA 60.622 60.622 62.430 -1.808 RESID 24 (C): CB 35.293 35.293 25.243 10.050 RESID 24 (C): H 8.180 8.180 8.098 0.082 RESID 25 (W): N 120.561 120.561 120.070 0.491 RESID 25 (W): HA 4.340 4.340 4.372 -0.032 RESID 25 (W): CB 30.325 30.325 29.356 0.969 RESID 25 (W): H 7.587 7.587 8.623 -1.036 RESID 26 (L): N 122.581 122.581 121.262 1.319 RESID 26 (L): HA 2.935 2.935 2.816 0.119 RESID 26 (L): CA 58.635 58.635 57.114 1.521 RESID 26 (L): CB 41.365 41.365 41.037 0.328 RESID 26 (L): H 7.312 7.312 7.414 -0.102 RESID 27 (N): N 117.645 117.645 117.627 0.018 RESID 27 (N): HA 4.411 4.411 4.344 0.067 RESID 27 (N): CB 37.644 37.644 38.642 -0.998 RESID 27 (N): H 8.444 8.444 8.288 0.156 RESID 28 (E): N 121.101 121.101 120.648 0.453 RESID 28 (E): HA 4.017 4.017 4.144 -0.127 RESID 28 (E): CA 58.804 58.804 58.912 -0.108 RESID 28 (E): CB 28.166 28.166 29.573 -1.407 RESID 28 (E): H 8.365 8.365 8.321 0.044 RESID 29 (A): N 120.397 120.397 119.280 1.117 RESID 29 (A): HA 4.335 4.335 4.363 -0.028 RESID 29 (A): CA 52.561 52.561 52.173 0.388 RESID 29 (A): CB 18.678 18.678 19.148 -0.470 RESID 29 (A): H 7.530 7.530 7.766 -0.236 RESID 30 (G): N 106.021 106.021 106.836 -0.815 RESID 30 (G): CA 46.111 46.111 45.362 0.749 RESID 30 (G): H 7.793 7.793 7.709 0.084 RESID 31 (V): N 116.550 116.550 119.579 -3.029 RESID 31 (V): HA 4.066 4.066 4.256 -0.190 RESID 31 (V): CA 60.934 60.934 61.466 -0.532 RESID 31 (V): H 6.611 6.611 7.244 -0.633 RESID 32 (G): N 110.423 110.423 112.754 -2.331 RESID 32 (G): CA 44.572 44.572 44.217 0.355 RESID 32 (G): H 8.551 8.551 8.340 0.211 RESID 33 (L): N 124.291 124.291 122.161 2.130 RESID 33 (L): HA 3.949 3.949 4.101 -0.152 RESID 33 (L): CA 55.823 55.823 56.009 -0.186 RESID 33 (L): CB 43.070 43.070 43.451 -0.381 RESID 33 (L): H 8.613 8.613 8.363 0.250 RESID 34 (D): N 126.710 126.710 122.801 3.909 RESID 34 (D): HA 4.789 4.789 4.659 0.130 RESID 34 (D): CB 42.065 42.065 43.554 -1.489 RESID 34 (D): H 9.091 9.091 8.715 0.376 RESID 35 (H): N 106.163 106.163 118.535 -12.372 RESID 35 (H): HA 4.822 4.822 4.941 -0.119 RESID 35 (H): CB 30.351 30.351 32.440 -2.089 RESID 35 (H): H 7.302 7.302 8.238 -0.936 RESID 36 (E): N 120.636 120.636 119.773 0.863 RESID 36 (E): HA 4.209 4.209 4.295 -0.086 RESID 36 (E): CA 57.734 57.734 55.755 1.979 RESID 36 (E): CB 29.241 29.241 30.870 -1.629 RESID 36 (E): H 9.309 9.309 8.577 0.732 RESID 37 (G): N 115.205 115.205 111.798 3.407 RESID 37 (G): CA 44.550 44.550 44.459 0.091 RESID 37 (G): H 8.153 8.153 8.379 -0.226 RESID 38 (E): N 112.146 112.146 119.666 -7.520 RESID 38 (E): HA 3.899 3.899 4.132 -0.233 RESID 38 (E): CA 56.221 56.221 56.756 -0.535 RESID 38 (E): CB 29.513 29.513 30.715 -1.202 RESID 38 (E): H 8.099 8.099 8.426 -0.327 RESID 39 (C): N 119.239 119.239 119.963 -0.724 RESID 39 (C): HA 4.556 4.556 4.652 -0.096 RESID 39 (C): CB 37.325 37.325 29.372 7.953 RESID 39 (C): H 8.370 8.370 8.697 -0.327 N HA C CA CB H RESID 3 (A): 4.386 -0.134 ----- 0.581 -0.762 0.901 RESID 4 (V): 4.540 -0.418 ----- -0.553 0.220 -0.310 RESID 5 (C): -0.623 -0.003 ----- ----- 5.928 -0.371 RESID 6 (T): -5.514 0.014 ----- ----- ----- -0.240 RESID 7 (T): 2.672 0.240 ----- ----- ----- 0.262 RESID 8 (E): 0.889 -0.125 ----- 0.988 -1.151 0.208 RESID 9 (W): -0.465 0.462 ----- ----- -0.024 0.264 RESID 10 (D): -1.970 -0.054 ----- -0.616 -3.543 0.936 RESID 11 (P): ----- -0.732 ----- 0.545 1.446 ----- RESID 12 (V): -6.903 -0.245 ----- ----- ----- -0.417 RESID 13 (C): -0.818 -0.291 ----- -2.961 8.683 -0.433 RESID 14 (G): 2.444 ----- ----- 1.520 ----- 0.292 RESID 15 (K): 2.440 -0.113 ----- 0.326 -0.198 0.245 RESID 16 (D): -0.507 -0.291 ----- ----- -0.657 0.385 RESID 17 (G): 1.035 ----- ----- -0.073 ----- 0.259 RESID 18 (K): -0.490 0.182 ----- -1.438 0.739 -0.175 RESID 19 (T): 3.374 0.041 ----- ----- 0.220 0.126 RESID 20 (Y): 0.934 -0.341 ----- ----- 0.955 0.071 RESID 21 (S): -0.931 -0.256 ----- 0.268 -0.183 -0.012 RESID 22 (N): -9.813 -0.029 ----- ----- 0.961 -0.633 RESID 23 (L): -1.384 -0.262 ----- 0.058 0.891 0.474 RESID 24 (C): 2.638 0.136 ----- -1.808 10.050 0.082 RESID 25 (W): 0.491 -0.032 ----- ----- 0.969 -1.036 RESID 26 (L): 1.319 0.119 ----- 1.521 0.328 -0.102 RESID 27 (N): 0.018 0.067 ----- ----- -0.998 0.156 RESID 28 (E): 0.453 -0.127 ----- -0.108 -1.407 0.044 RESID 29 (A): 1.117 -0.028 ----- 0.388 -0.470 -0.236 RESID 30 (G): -0.815 ----- ----- 0.749 ----- 0.084 RESID 31 (V): -3.029 -0.190 ----- -0.532 ----- -0.633 RESID 32 (G): -2.331 ----- ----- 0.355 ----- 0.211 RESID 33 (L): 2.130 -0.152 ----- -0.186 -0.381 0.250 RESID 34 (D): 3.909 0.130 ----- ----- -1.489 0.376 RESID 35 (H): -12.372 -0.119 ----- ----- -2.089 -0.936 RESID 36 (E): 0.863 -0.086 ----- 1.979 -1.629 0.732 RESID 37 (G): 3.407 ----- ----- 0.091 ----- -0.226 RESID 38 (E): -7.520 -0.233 ----- -0.535 -1.202 -0.327 RESID 39 (C): -0.724 -0.096 ----- ----- 7.953 -0.327 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 37 Average Difference: 0.386 +/- 3.824 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 43 Average Difference: 0.052 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 24 Average Difference: 0.047 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 3.271 ppm Count: 29 Average Difference: -0.802 +/- 3.227 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 37 Average Difference: 0.009 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 123.712 3.239 RESID 2 (A): HA 4.301 4.301 4.957 -0.656 RESID 2 (A): CA 52.406 52.406 53.257 -0.851 RESID 2 (A): CB 19.210 19.210 19.044 0.166 RESID 2 (A): H 8.685 8.685 8.713 -0.028 RESID 3 (A): N 124.358 124.358 123.207 1.151 RESID 3 (A): HA 4.269 4.269 4.412 -0.143 RESID 3 (A): CA 52.178 52.178 51.917 0.261 RESID 3 (A): CB 19.345 19.345 19.657 -0.312 RESID 3 (A): H 8.328 8.328 8.112 0.216 RESID 4 (V): N 119.842 119.842 116.473 3.369 RESID 4 (V): HA 3.949 3.949 4.173 -0.224 RESID 4 (V): CA 62.170 62.170 62.792 -0.622 RESID 4 (V): CB 32.626 32.626 32.405 0.221 RESID 4 (V): H 8.107 8.107 8.013 0.094 RESID 5 (C): N 121.502 121.502 120.431 1.071 RESID 5 (C): HA 4.633 4.633 4.539 0.094 RESID 5 (C): CB 35.325 35.325 28.821 6.504 RESID 5 (C): H 7.666 7.666 7.804 -0.138 RESID 6 (T): N 109.529 109.529 116.885 -7.356 RESID 6 (T): HA 4.674 4.674 4.479 0.195 RESID 6 (T): H 8.411 8.411 8.140 0.271 RESID 7 (T): N 112.520 112.520 111.399 1.121 RESID 7 (T): HA 4.729 4.729 4.296 0.433 RESID 7 (T): H 8.362 8.362 8.244 0.118 RESID 8 (E): N 123.121 123.121 122.416 0.705 RESID 8 (E): HA 4.138 4.138 4.349 -0.211 RESID 8 (E): CA 57.299 57.299 55.272 2.027 RESID 8 (E): CB 29.033 29.033 30.296 -1.263 RESID 8 (E): H 7.885 7.885 7.758 0.127 RESID 9 (W): N 126.973 126.973 128.387 -1.414 RESID 9 (W): HA 4.938 4.938 4.448 0.490 RESID 9 (W): CB 29.305 29.305 29.567 -0.262 RESID 9 (W): H 8.799 8.799 8.570 0.229 RESID 10 (D): N 126.641 126.641 128.942 -2.301 RESID 10 (D): HA 4.656 4.656 4.671 -0.015 RESID 10 (D): CA 50.047 50.047 50.630 -0.583 RESID 10 (D): CB 38.489 38.489 41.731 -3.242 RESID 10 (D): H 8.790 8.790 7.845 0.945 RESID 11 (P): HA 4.054 4.054 4.717 -0.663 RESID 11 (P): CA 62.749 62.749 62.257 0.492 RESID 11 (P): CB 33.189 33.189 31.823 1.366 RESID 12 (V): N 110.024 110.024 116.587 -6.563 RESID 12 (V): HA 4.447 4.447 4.669 -0.222 RESID 12 (V): H 8.078 8.078 8.437 -0.359 RESID 13 (C): N 120.371 120.371 120.337 0.034 RESID 13 (C): HA 5.222 5.222 5.628 -0.406 RESID 13 (C): CA 53.837 53.837 57.052 -3.215 RESID 13 (C): CB 38.384 38.384 30.363 8.021 RESID 13 (C): H 8.431 8.431 8.789 -0.358 RESID 14 (G): N 116.333 116.333 113.344 2.989 RESID 14 (G): CA 45.741 45.741 44.281 1.460 RESID 14 (G): H 9.577 9.577 9.147 0.430 RESID 15 (K): N 122.042 122.042 118.990 3.052 RESID 15 (K): HA 4.004 4.004 4.271 -0.267 RESID 15 (K): CA 59.084 59.084 58.230 0.854 RESID 15 (K): CB 32.259 32.259 32.586 -0.327 RESID 15 (K): H 8.838 8.838 8.335 0.503 RESID 16 (D): N 116.512 116.512 115.672 0.840 RESID 16 (D): HA 4.405 4.405 4.629 -0.224 RESID 16 (D): CB 39.824 39.824 39.343 0.481 RESID 16 (D): H 8.354 8.354 7.957 0.397 RESID 17 (G): N 108.685 108.685 109.015 -0.330 RESID 17 (G): CA 45.730 45.730 45.582 0.148 RESID 17 (G): H 8.215 8.215 7.919 0.296 RESID 18 (K): N 121.419 121.419 121.707 -0.288 RESID 18 (K): HA 4.396 4.396 4.371 0.025 RESID 18 (K): CA 54.813 54.813 55.540 -0.727 RESID 18 (K): CB 33.625 33.625 33.287 0.338 RESID 18 (K): H 7.827 7.827 8.180 -0.353 RESID 19 (T): N 121.800 121.800 118.957 2.843 RESID 19 (T): HA 4.843 4.843 4.789 0.054 RESID 19 (T): CB 69.515 69.515 69.390 0.125 RESID 19 (T): H 8.344 8.344 8.408 -0.064 RESID 20 (Y): N 127.910 127.910 126.629 1.281 RESID 20 (Y): HA 4.508 4.508 4.880 -0.372 RESID 20 (Y): CB 41.681 41.681 40.781 0.901 RESID 20 (Y): H 9.355 9.355 9.262 0.093 RESID 21 (S): N 116.849 116.849 118.220 -1.371 RESID 21 (S): HA 3.804 3.804 4.076 -0.272 RESID 21 (S): CA 61.968 61.968 60.688 1.280 RESID 21 (S): CB 63.517 63.517 63.566 -0.049 RESID 21 (S): H 9.035 9.035 9.030 0.005 RESID 22 (N): N 105.634 105.634 116.954 -11.320 RESID 22 (N): HA 4.813 4.813 4.880 -0.067 RESID 22 (N): CB 40.080 40.080 39.448 0.632 RESID 22 (N): H 7.344 7.344 7.846 -0.502 RESID 23 (L): N 118.802 118.802 120.247 -1.445 RESID 23 (L): HA 3.857 3.857 4.146 -0.289 RESID 23 (L): CA 57.560 57.560 57.226 0.334 RESID 23 (L): CB 42.864 42.864 41.745 1.119 RESID 23 (L): H 8.832 8.832 8.479 0.353 RESID 24 (C): N 119.567 119.567 120.429 -0.862 RESID 24 (C): HA 4.139 4.139 3.926 0.213 RESID 24 (C): CA 60.622 60.622 62.531 -1.909 RESID 24 (C): CB 35.293 35.293 25.217 10.076 RESID 24 (C): H 8.180 8.180 7.731 0.449 RESID 25 (W): N 120.561 120.561 120.364 0.197 RESID 25 (W): HA 4.340 4.340 4.365 -0.025 RESID 25 (W): CB 30.325 30.325 29.338 0.987 RESID 25 (W): H 7.587 7.587 8.497 -0.910 RESID 26 (L): N 122.581 122.581 121.249 1.332 RESID 26 (L): HA 2.935 2.935 2.790 0.145 RESID 26 (L): CA 58.635 58.635 57.553 1.082 RESID 26 (L): CB 41.365 41.365 41.147 0.218 RESID 26 (L): H 7.312 7.312 7.464 -0.152 RESID 27 (N): N 117.645 117.645 117.167 0.478 RESID 27 (N): HA 4.411 4.411 4.284 0.127 RESID 27 (N): CB 37.644 37.644 38.808 -1.164 RESID 27 (N): H 8.444 8.444 8.143 0.301 RESID 28 (E): N 121.101 121.101 118.835 2.266 RESID 28 (E): HA 4.017 4.017 4.138 -0.121 RESID 28 (E): CA 58.804 58.804 58.520 0.284 RESID 28 (E): CB 28.166 28.166 29.418 -1.252 RESID 28 (E): H 8.365 8.365 8.262 0.103 RESID 29 (A): N 120.397 120.397 118.808 1.589 RESID 29 (A): HA 4.335 4.335 4.320 0.015 RESID 29 (A): CA 52.561 52.561 52.348 0.213 RESID 29 (A): CB 18.678 18.678 18.945 -0.267 RESID 29 (A): H 7.530 7.530 7.677 -0.147 RESID 30 (G): N 106.021 106.021 108.099 -2.078 RESID 30 (G): CA 46.111 46.111 45.466 0.645 RESID 30 (G): H 7.793 7.793 7.678 0.115 RESID 31 (V): N 116.550 116.550 120.112 -3.562 RESID 31 (V): HA 4.066 4.066 4.165 -0.099 RESID 31 (V): CA 60.934 60.934 62.068 -1.134 RESID 31 (V): H 6.611 6.611 7.162 -0.551 RESID 32 (G): N 110.423 110.423 112.752 -2.329 RESID 32 (G): CA 44.572 44.572 44.180 0.392 RESID 32 (G): H 8.551 8.551 8.287 0.264 RESID 33 (L): N 124.291 124.291 123.350 0.941 RESID 33 (L): HA 3.949 3.949 4.059 -0.110 RESID 33 (L): CA 55.823 55.823 55.876 -0.053 RESID 33 (L): CB 43.070 43.070 43.264 -0.194 RESID 33 (L): H 8.613 8.613 8.335 0.278 RESID 34 (D): N 126.710 126.710 126.698 0.012 RESID 34 (D): HA 4.789 4.789 4.695 0.094 RESID 34 (D): CB 42.065 42.065 42.984 -0.919 RESID 34 (D): H 9.091 9.091 8.901 0.190 RESID 35 (H): N 106.163 106.163 118.653 -12.490 RESID 35 (H): HA 4.822 4.822 4.942 -0.120 RESID 35 (H): CB 30.351 30.351 32.166 -1.815 RESID 35 (H): H 7.302 7.302 8.216 -0.914 RESID 36 (E): N 120.636 120.636 120.034 0.602 RESID 36 (E): HA 4.209 4.209 4.342 -0.133 RESID 36 (E): CA 57.734 57.734 55.556 2.178 RESID 36 (E): CB 29.241 29.241 30.742 -1.501 RESID 36 (E): H 9.309 9.309 8.544 0.765 RESID 37 (G): N 115.205 115.205 112.727 2.478 RESID 37 (G): CA 44.550 44.550 44.503 0.047 RESID 37 (G): H 8.153 8.153 8.155 -0.002 RESID 38 (E): N 112.146 112.146 119.693 -7.547 RESID 38 (E): HA 3.899 3.899 4.118 -0.219 RESID 38 (E): CA 56.221 56.221 56.838 -0.617 RESID 38 (E): CB 29.513 29.513 30.680 -1.167 RESID 38 (E): H 8.099 8.099 8.407 -0.308 RESID 39 (C): N 119.239 119.239 120.834 -1.595 RESID 39 (C): HA 4.556 4.556 4.625 -0.069 RESID 39 (C): CB 37.325 37.325 28.923 8.402 RESID 39 (C): H 8.370 8.370 8.708 -0.338 N HA C CA CB H RESID 3 (A): 1.151 -0.143 ----- 0.261 -0.312 0.216 RESID 4 (V): 3.369 -0.224 ----- -0.622 0.221 0.094 RESID 5 (C): 1.071 0.094 ----- ----- 6.504 -0.138 RESID 6 (T): -7.356 0.195 ----- ----- ----- 0.271 RESID 7 (T): 1.121 0.433 ----- ----- ----- 0.118 RESID 8 (E): 0.705 -0.211 ----- 2.027 -1.263 0.127 RESID 9 (W): -1.414 0.490 ----- ----- -0.262 0.229 RESID 10 (D): -2.301 -0.015 ----- -0.583 -3.242 0.945 RESID 11 (P): ----- -0.663 ----- 0.492 1.366 ----- RESID 12 (V): -6.563 -0.222 ----- ----- ----- -0.359 RESID 13 (C): 0.034 -0.406 ----- -3.215 8.021 -0.358 RESID 14 (G): 2.989 ----- ----- 1.460 ----- 0.430 RESID 15 (K): 3.052 -0.267 ----- 0.854 -0.327 0.503 RESID 16 (D): 0.840 -0.224 ----- ----- 0.481 0.397 RESID 17 (G): -0.330 ----- ----- 0.148 ----- 0.296 RESID 18 (K): -0.288 0.025 ----- -0.727 0.338 -0.353 RESID 19 (T): 2.843 0.054 ----- ----- 0.125 -0.064 RESID 20 (Y): 1.281 -0.372 ----- ----- 0.901 0.093 RESID 21 (S): -1.371 -0.272 ----- 1.280 -0.049 0.005 RESID 22 (N): -11.320 -0.067 ----- ----- 0.632 -0.502 RESID 23 (L): -1.445 -0.289 ----- 0.334 1.119 0.353 RESID 24 (C): -0.862 0.213 ----- -1.909 10.076 0.449 RESID 25 (W): 0.197 -0.025 ----- ----- 0.987 -0.910 RESID 26 (L): 1.332 0.145 ----- 1.082 0.218 -0.152 RESID 27 (N): 0.478 0.127 ----- ----- -1.164 0.301 RESID 28 (E): 2.266 -0.121 ----- 0.284 -1.252 0.103 RESID 29 (A): 1.589 0.015 ----- 0.213 -0.267 -0.147 RESID 30 (G): -2.078 ----- ----- 0.645 ----- 0.115 RESID 31 (V): -3.562 -0.099 ----- -1.134 ----- -0.551 RESID 32 (G): -2.329 ----- ----- 0.392 ----- 0.264 RESID 33 (L): 0.941 -0.110 ----- -0.053 -0.194 0.278 RESID 34 (D): 0.012 0.094 ----- ----- -0.919 0.190 RESID 35 (H): -12.490 -0.120 ----- ----- -1.815 -0.914 RESID 36 (E): 0.602 -0.133 ----- 2.178 -1.501 0.765 RESID 37 (G): 2.478 ----- ----- 0.047 ----- -0.002 RESID 38 (E): -7.547 -0.219 ----- -0.617 -1.167 -0.308 RESID 39 (C): -1.595 -0.069 ----- ----- 8.402 -0.338 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 37 Average Difference: 0.845 +/- 3.804 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 43 Average Difference: 0.050 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 24 Average Difference: -0.083 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 3.257 ppm Count: 29 Average Difference: -0.890 +/- 3.189 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 37 Average Difference: -0.038 +/- 0.402 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 126.216 0.735 RESID 2 (A): HA 4.301 4.301 4.357 -0.056 RESID 2 (A): CA 52.406 52.406 52.959 -0.553 RESID 2 (A): CB 19.210 19.210 19.404 -0.194 RESID 2 (A): H 8.685 8.685 8.451 0.234 RESID 3 (A): N 124.358 124.358 118.531 5.827 RESID 3 (A): HA 4.269 4.269 4.320 -0.051 RESID 3 (A): CA 52.178 52.178 52.127 0.051 RESID 3 (A): CB 19.345 19.345 20.130 -0.785 RESID 3 (A): H 8.328 8.328 7.314 1.014 RESID 4 (V): N 119.842 119.842 114.546 5.296 RESID 4 (V): HA 3.949 3.949 4.315 -0.366 RESID 4 (V): CA 62.170 62.170 62.709 -0.539 RESID 4 (V): CB 32.626 32.626 32.353 0.273 RESID 4 (V): H 8.107 8.107 8.241 -0.134 RESID 5 (C): N 121.502 121.502 119.976 1.526 RESID 5 (C): HA 4.633 4.633 4.723 -0.090 RESID 5 (C): CB 35.325 35.325 29.855 5.470 RESID 5 (C): H 7.666 7.666 7.564 0.102 RESID 6 (T): N 109.529 109.529 111.401 -1.872 RESID 6 (T): HA 4.674 4.674 4.582 0.092 RESID 6 (T): H 8.411 8.411 8.137 0.274 RESID 7 (T): N 112.520 112.520 111.536 0.984 RESID 7 (T): HA 4.729 4.729 4.370 0.359 RESID 7 (T): H 8.362 8.362 8.476 -0.114 RESID 8 (E): N 123.121 123.121 121.147 1.974 RESID 8 (E): HA 4.138 4.138 4.370 -0.232 RESID 8 (E): CA 57.299 57.299 56.090 1.208 RESID 8 (E): CB 29.033 29.033 30.032 -0.999 RESID 8 (E): H 7.885 7.885 7.778 0.107 RESID 9 (W): N 126.973 126.973 127.406 -0.433 RESID 9 (W): HA 4.938 4.938 4.648 0.290 RESID 9 (W): CB 29.305 29.305 29.387 -0.082 RESID 9 (W): H 8.799 8.799 8.525 0.274 RESID 10 (D): N 126.641 126.641 129.449 -2.808 RESID 10 (D): HA 4.656 4.656 4.774 -0.118 RESID 10 (D): CA 50.047 50.047 50.913 -0.866 RESID 10 (D): CB 38.489 38.489 41.962 -3.473 RESID 10 (D): H 8.790 8.790 7.806 0.984 RESID 11 (P): HA 4.054 4.054 4.648 -0.594 RESID 11 (P): CA 62.749 62.749 62.363 0.386 RESID 11 (P): CB 33.189 33.189 31.953 1.236 RESID 12 (V): N 110.024 110.024 116.393 -6.369 RESID 12 (V): HA 4.447 4.447 4.710 -0.263 RESID 12 (V): H 8.078 8.078 8.477 -0.399 RESID 13 (C): N 120.371 120.371 120.121 0.250 RESID 13 (C): HA 5.222 5.222 5.649 -0.427 RESID 13 (C): CA 53.837 53.837 57.004 -3.167 RESID 13 (C): CB 38.384 38.384 30.456 7.928 RESID 13 (C): H 8.431 8.431 8.916 -0.485 RESID 14 (G): N 116.333 116.333 113.454 2.879 RESID 14 (G): CA 45.741 45.741 44.463 1.278 RESID 14 (G): H 9.577 9.577 9.185 0.392 RESID 15 (K): N 122.042 122.042 119.487 2.555 RESID 15 (K): HA 4.004 4.004 4.224 -0.220 RESID 15 (K): CA 59.084 59.084 58.595 0.489 RESID 15 (K): CB 32.259 32.259 32.577 -0.318 RESID 15 (K): H 8.838 8.838 8.325 0.513 RESID 16 (D): N 116.512 116.512 115.246 1.266 RESID 16 (D): HA 4.405 4.405 4.645 -0.240 RESID 16 (D): CB 39.824 39.824 39.353 0.471 RESID 16 (D): H 8.354 8.354 7.867 0.487 RESID 17 (G): N 108.685 108.685 108.484 0.201 RESID 17 (G): CA 45.730 45.730 45.477 0.253 RESID 17 (G): H 8.215 8.215 7.864 0.351 RESID 18 (K): N 121.419 121.419 121.812 -0.393 RESID 18 (K): HA 4.396 4.396 4.385 0.011 RESID 18 (K): CA 54.813 54.813 54.965 -0.152 RESID 18 (K): CB 33.625 33.625 32.689 0.936 RESID 18 (K): H 7.827 7.827 7.982 -0.155 RESID 19 (T): N 121.800 121.800 118.837 2.963 RESID 19 (T): HA 4.843 4.843 4.729 0.114 RESID 19 (T): CB 69.515 69.515 69.066 0.449 RESID 19 (T): H 8.344 8.344 8.341 0.003 RESID 20 (Y): N 127.910 127.910 125.960 1.950 RESID 20 (Y): HA 4.508 4.508 4.807 -0.299 RESID 20 (Y): CB 41.681 41.681 40.660 1.021 RESID 20 (Y): H 9.355 9.355 9.175 0.180 RESID 21 (S): N 116.849 116.849 117.939 -1.090 RESID 21 (S): HA 3.804 3.804 4.070 -0.266 RESID 21 (S): CA 61.968 61.968 60.586 1.382 RESID 21 (S): CB 63.517 63.517 63.513 0.004 RESID 21 (S): H 9.035 9.035 8.878 0.157 RESID 22 (N): N 105.634 105.634 118.650 -13.016 RESID 22 (N): HA 4.813 4.813 4.992 -0.179 RESID 22 (N): CB 40.080 40.080 40.400 -0.320 RESID 22 (N): H 7.344 7.344 8.211 -0.867 RESID 23 (L): N 118.802 118.802 122.318 -3.516 RESID 23 (L): HA 3.857 3.857 4.229 -0.372 RESID 23 (L): CA 57.560 57.560 57.264 0.296 RESID 23 (L): CB 42.864 42.864 41.946 0.918 RESID 23 (L): H 8.832 8.832 8.460 0.372 RESID 24 (C): N 119.567 119.567 117.551 2.016 RESID 24 (C): HA 4.139 4.139 4.028 0.111 RESID 24 (C): CA 60.622 60.622 63.409 -2.787 RESID 24 (C): CB 35.293 35.293 25.390 9.903 RESID 24 (C): H 8.180 8.180 7.944 0.236 RESID 25 (W): N 120.561 120.561 120.300 0.261 RESID 25 (W): HA 4.340 4.340 4.637 -0.297 RESID 25 (W): CB 30.325 30.325 29.411 0.914 RESID 25 (W): H 7.587 7.587 7.484 0.103 RESID 26 (L): N 122.581 122.581 120.898 1.683 RESID 26 (L): HA 2.935 2.935 2.771 0.164 RESID 26 (L): CA 58.635 58.635 57.350 1.284 RESID 26 (L): CB 41.365 41.365 41.209 0.156 RESID 26 (L): H 7.312 7.312 7.508 -0.196 RESID 27 (N): N 117.645 117.645 117.169 0.476 RESID 27 (N): HA 4.411 4.411 4.256 0.155 RESID 27 (N): CB 37.644 37.644 38.794 -1.150 RESID 27 (N): H 8.444 8.444 8.296 0.148 RESID 28 (E): N 121.101 121.101 119.078 2.023 RESID 28 (E): HA 4.017 4.017 4.048 -0.031 RESID 28 (E): CA 58.804 58.804 58.501 0.303 RESID 28 (E): CB 28.166 28.166 29.711 -1.545 RESID 28 (E): H 8.365 8.365 8.041 0.324 RESID 29 (A): N 120.397 120.397 119.471 0.926 RESID 29 (A): HA 4.335 4.335 4.318 0.017 RESID 29 (A): CA 52.561 52.561 52.656 -0.095 RESID 29 (A): CB 18.678 18.678 18.879 -0.201 RESID 29 (A): H 7.530 7.530 7.477 0.053 RESID 30 (G): N 106.021 106.021 107.364 -1.343 RESID 30 (G): CA 46.111 46.111 45.400 0.711 RESID 30 (G): H 7.793 7.793 7.436 0.357 RESID 31 (V): N 116.550 116.550 120.632 -4.082 RESID 31 (V): HA 4.066 4.066 4.098 -0.032 RESID 31 (V): CA 60.934 60.934 62.688 -1.754 RESID 31 (V): H 6.611 6.611 7.159 -0.548 RESID 32 (G): N 110.423 110.423 112.953 -2.530 RESID 32 (G): CA 44.572 44.572 44.281 0.291 RESID 32 (G): H 8.551 8.551 8.306 0.245 RESID 33 (L): N 124.291 124.291 122.177 2.114 RESID 33 (L): HA 3.949 3.949 4.129 -0.180 RESID 33 (L): CA 55.823 55.823 56.127 -0.304 RESID 33 (L): CB 43.070 43.070 42.980 0.090 RESID 33 (L): H 8.613 8.613 8.308 0.305 RESID 34 (D): N 126.710 126.710 123.773 2.937 RESID 34 (D): HA 4.789 4.789 4.630 0.159 RESID 34 (D): CB 42.065 42.065 43.311 -1.246 RESID 34 (D): H 9.091 9.091 8.536 0.555 RESID 35 (H): N 106.163 106.163 118.739 -12.576 RESID 35 (H): HA 4.822 4.822 4.941 -0.119 RESID 35 (H): CB 30.351 30.351 32.235 -1.884 RESID 35 (H): H 7.302 7.302 8.165 -0.863 RESID 36 (E): N 120.636 120.636 120.613 0.023 RESID 36 (E): HA 4.209 4.209 4.339 -0.130 RESID 36 (E): CA 57.734 57.734 55.725 2.009 RESID 36 (E): CB 29.241 29.241 31.386 -2.145 RESID 36 (E): H 9.309 9.309 8.726 0.583 RESID 37 (G): N 115.205 115.205 111.990 3.215 RESID 37 (G): CA 44.550 44.550 44.440 0.110 RESID 37 (G): H 8.153 8.153 8.416 -0.263 RESID 38 (E): N 112.146 112.146 119.608 -7.462 RESID 38 (E): HA 3.899 3.899 4.093 -0.194 RESID 38 (E): CA 56.221 56.221 56.804 -0.583 RESID 38 (E): CB 29.513 29.513 30.669 -1.156 RESID 38 (E): H 8.099 8.099 8.429 -0.330 RESID 39 (C): N 119.239 119.239 119.838 -0.599 RESID 39 (C): HA 4.556 4.556 4.600 -0.044 RESID 39 (C): CB 37.325 37.325 29.312 8.012 RESID 39 (C): H 8.370 8.370 8.602 -0.232 N HA C CA CB H RESID 3 (A): 5.827 -0.051 ----- 0.051 -0.785 1.014 RESID 4 (V): 5.296 -0.366 ----- -0.539 0.273 -0.134 RESID 5 (C): 1.526 -0.090 ----- ----- 5.470 0.102 RESID 6 (T): -1.872 0.092 ----- ----- ----- 0.274 RESID 7 (T): 0.984 0.359 ----- ----- ----- -0.114 RESID 8 (E): 1.974 -0.232 ----- 1.208 -0.999 0.107 RESID 9 (W): -0.433 0.290 ----- ----- -0.082 0.274 RESID 10 (D): -2.808 -0.118 ----- -0.866 -3.473 0.984 RESID 11 (P): ----- -0.594 ----- 0.386 1.236 ----- RESID 12 (V): -6.369 -0.263 ----- ----- ----- -0.399 RESID 13 (C): 0.250 -0.427 ----- -3.167 7.928 -0.485 RESID 14 (G): 2.879 ----- ----- 1.278 ----- 0.392 RESID 15 (K): 2.555 -0.220 ----- 0.489 -0.318 0.513 RESID 16 (D): 1.266 -0.240 ----- ----- 0.471 0.487 RESID 17 (G): 0.201 ----- ----- 0.253 ----- 0.351 RESID 18 (K): -0.393 0.011 ----- -0.152 0.936 -0.155 RESID 19 (T): 2.963 0.114 ----- ----- 0.449 0.003 RESID 20 (Y): 1.950 -0.299 ----- ----- 1.021 0.180 RESID 21 (S): -1.090 -0.266 ----- 1.382 0.004 0.157 RESID 22 (N): -13.016 -0.179 ----- ----- -0.320 -0.867 RESID 23 (L): -3.516 -0.372 ----- 0.296 0.918 0.372 RESID 24 (C): 2.016 0.111 ----- -2.787 9.903 0.236 RESID 25 (W): 0.261 -0.297 ----- ----- 0.914 0.103 RESID 26 (L): 1.683 0.164 ----- 1.284 0.156 -0.196 RESID 27 (N): 0.476 0.155 ----- ----- -1.150 0.148 RESID 28 (E): 2.023 -0.031 ----- 0.303 -1.545 0.324 RESID 29 (A): 0.926 0.017 ----- -0.095 -0.201 0.053 RESID 30 (G): -1.343 ----- ----- 0.711 ----- 0.357 RESID 31 (V): -4.082 -0.032 ----- -1.754 ----- -0.548 RESID 32 (G): -2.530 ----- ----- 0.291 ----- 0.245 RESID 33 (L): 2.114 -0.180 ----- -0.304 0.090 0.305 RESID 34 (D): 2.937 0.159 ----- ----- -1.246 0.555 RESID 35 (H): -12.576 -0.119 ----- ----- -1.884 -0.863 RESID 36 (E): 0.023 -0.130 ----- 2.009 -2.145 0.583 RESID 37 (G): 3.215 ----- ----- 0.110 ----- -0.263 RESID 38 (E): -7.462 -0.194 ----- -0.583 -1.156 -0.330 RESID 39 (C): -0.599 -0.044 ----- ----- 8.012 -0.232 DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 37 Average Difference: 0.379 +/- 4.094 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 43 Average Difference: 0.048 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 24 Average Difference: 0.031 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 3.159 ppm Count: 29 Average Difference: -0.768 +/- 3.118 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 37 Average Difference: -0.102 +/- 0.423 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 122.786 4.165 RESID 2 (A): HA 4.301 4.301 4.646 -0.345 RESID 2 (A): CA 52.406 52.406 51.452 0.954 RESID 2 (A): CB 19.210 19.210 20.940 -1.730 RESID 2 (A): H 8.685 8.685 8.408 0.277 RESID 3 (A): N 124.358 124.358 124.289 0.069 RESID 3 (A): HA 4.269 4.269 4.375 -0.106 RESID 3 (A): CA 52.178 52.178 52.001 0.177 RESID 3 (A): CB 19.345 19.345 18.797 0.548 RESID 3 (A): H 8.328 8.328 8.156 0.172 RESID 4 (V): N 119.842 119.842 119.948 -0.106 RESID 4 (V): HA 3.949 3.949 4.363 -0.414 RESID 4 (V): CA 62.170 62.170 61.613 0.557 RESID 4 (V): CB 32.626 32.626 31.320 1.306 RESID 4 (V): H 8.107 8.107 8.136 -0.029 RESID 5 (C): N 121.502 121.502 119.783 1.719 RESID 5 (C): HA 4.633 4.633 4.675 -0.042 RESID 5 (C): CB 35.325 35.325 28.127 7.198 RESID 5 (C): H 7.666 7.666 7.964 -0.298 RESID 6 (T): N 109.529 109.529 112.608 -3.079 RESID 6 (T): HA 4.674 4.674 4.347 0.327 RESID 6 (T): H 8.411 8.411 7.736 0.675 RESID 7 (T): N 112.520 112.520 110.366 2.154 RESID 7 (T): HA 4.729 4.729 4.213 0.516 RESID 7 (T): H 8.362 8.362 8.232 0.130 RESID 8 (E): N 123.121 123.121 122.654 0.467 RESID 8 (E): HA 4.138 4.138 4.279 -0.141 RESID 8 (E): CA 57.299 57.299 56.147 1.152 RESID 8 (E): CB 29.033 29.033 30.301 -1.268 RESID 8 (E): H 7.885 7.885 7.351 0.534 RESID 9 (W): N 126.973 126.973 127.914 -0.941 RESID 9 (W): HA 4.938 4.938 4.457 0.481 RESID 9 (W): CB 29.305 29.305 29.250 0.056 RESID 9 (W): H 8.799 8.799 8.497 0.302 RESID 10 (D): N 126.641 126.641 128.303 -1.662 RESID 10 (D): HA 4.656 4.656 4.841 -0.185 RESID 10 (D): CA 50.047 50.047 50.147 -0.100 RESID 10 (D): CB 38.489 38.489 42.672 -4.183 RESID 10 (D): H 8.790 8.790 8.009 0.781 RESID 11 (P): HA 4.054 4.054 4.620 -0.566 RESID 11 (P): CA 62.749 62.749 62.338 0.411 RESID 11 (P): CB 33.189 33.189 31.839 1.350 RESID 12 (V): N 110.024 110.024 115.092 -5.068 RESID 12 (V): HA 4.447 4.447 4.886 -0.440 RESID 12 (V): H 8.078 8.078 8.359 -0.281 RESID 13 (C): N 120.371 120.371 120.521 -0.150 RESID 13 (C): HA 5.222 5.222 5.490 -0.268 RESID 13 (C): CA 53.837 53.837 57.163 -3.326 RESID 13 (C): CB 38.384 38.384 29.709 8.675 RESID 13 (C): H 8.431 8.431 8.848 -0.417 RESID 14 (G): N 116.333 116.333 113.754 2.579 RESID 14 (G): CA 45.741 45.741 44.272 1.469 RESID 14 (G): H 9.577 9.577 9.195 0.382 RESID 15 (K): N 122.042 122.042 119.650 2.392 RESID 15 (K): HA 4.004 4.004 4.171 -0.167 RESID 15 (K): CA 59.084 59.084 58.667 0.417 RESID 15 (K): CB 32.259 32.259 32.481 -0.222 RESID 15 (K): H 8.838 8.838 8.451 0.387 RESID 16 (D): N 116.512 116.512 116.516 -0.004 RESID 16 (D): HA 4.405 4.405 4.630 -0.225 RESID 16 (D): CB 39.824 39.824 40.011 -0.187 RESID 16 (D): H 8.354 8.354 7.973 0.381 RESID 17 (G): N 108.685 108.685 106.542 2.143 RESID 17 (G): CA 45.730 45.730 45.782 -0.052 RESID 17 (G): H 8.215 8.215 7.884 0.331 RESID 18 (K): N 121.419 121.419 119.777 1.642 RESID 18 (K): HA 4.396 4.396 4.585 -0.189 RESID 18 (K): CA 54.813 54.813 54.217 0.596 RESID 18 (K): CB 33.625 33.625 33.482 0.143 RESID 18 (K): H 7.827 7.827 8.040 -0.213 RESID 19 (T): N 121.800 121.800 118.996 2.804 RESID 19 (T): HA 4.843 4.843 4.999 -0.156 RESID 19 (T): CB 69.515 69.515 69.297 0.218 RESID 19 (T): H 8.344 8.344 8.473 -0.129 RESID 20 (Y): N 127.910 127.910 127.205 0.705 RESID 20 (Y): HA 4.508 4.508 4.789 -0.281 RESID 20 (Y): CB 41.681 41.681 40.729 0.952 RESID 20 (Y): H 9.355 9.355 9.113 0.242 RESID 21 (S): N 116.849 116.849 117.834 -0.985 RESID 21 (S): HA 3.804 3.804 4.137 -0.333 RESID 21 (S): CA 61.968 61.968 61.874 0.094 RESID 21 (S): CB 63.517 63.517 63.726 -0.209 RESID 21 (S): H 9.035 9.035 9.050 -0.015 RESID 22 (N): N 105.634 105.634 117.048 -11.414 RESID 22 (N): HA 4.813 4.813 4.851 -0.038 RESID 22 (N): CB 40.080 40.080 39.705 0.376 RESID 22 (N): H 7.344 7.344 8.309 -0.965 RESID 23 (L): N 118.802 118.802 122.052 -3.250 RESID 23 (L): HA 3.857 3.857 4.112 -0.255 RESID 23 (L): CA 57.560 57.560 57.431 0.129 RESID 23 (L): CB 42.864 42.864 41.839 1.026 RESID 23 (L): H 8.832 8.832 8.565 0.267 RESID 24 (C): N 119.567 119.567 117.868 1.699 RESID 24 (C): HA 4.139 4.139 4.021 0.118 RESID 24 (C): CA 60.622 60.622 62.750 -2.128 RESID 24 (C): CB 35.293 35.293 25.023 10.270 RESID 24 (C): H 8.180 8.180 8.363 -0.183 RESID 25 (W): N 120.561 120.561 119.724 0.837 RESID 25 (W): HA 4.340 4.340 4.428 -0.088 RESID 25 (W): CB 30.325 30.325 29.450 0.875 RESID 25 (W): H 7.587 7.587 7.496 0.091 RESID 26 (L): N 122.581 122.581 121.131 1.450 RESID 26 (L): HA 2.935 2.935 2.881 0.054 RESID 26 (L): CA 58.635 58.635 57.361 1.274 RESID 26 (L): CB 41.365 41.365 41.132 0.233 RESID 26 (L): H 7.312 7.312 7.488 -0.176 RESID 27 (N): N 117.645 117.645 117.508 0.137 RESID 27 (N): HA 4.411 4.411 4.293 0.118 RESID 27 (N): CB 37.644 37.644 38.850 -1.206 RESID 27 (N): H 8.444 8.444 8.358 0.086 RESID 28 (E): N 121.101 121.101 119.641 1.460 RESID 28 (E): HA 4.017 4.017 4.150 -0.133 RESID 28 (E): CA 58.804 58.804 58.387 0.417 RESID 28 (E): CB 28.166 28.166 29.750 -1.584 RESID 28 (E): H 8.365 8.365 7.938 0.427 RESID 29 (A): N 120.397 120.397 120.018 0.379 RESID 29 (A): HA 4.335 4.335 4.348 -0.013 RESID 29 (A): CA 52.561 52.561 52.670 -0.109 RESID 29 (A): CB 18.678 18.678 19.016 -0.338 RESID 29 (A): H 7.530 7.530 7.928 -0.398 RESID 30 (G): N 106.021 106.021 105.726 0.295 RESID 30 (G): CA 46.111 46.111 45.382 0.729 RESID 30 (G): H 7.793 7.793 7.571 0.222 RESID 31 (V): N 116.550 116.550 120.919 -4.369 RESID 31 (V): HA 4.066 4.066 4.025 0.041 RESID 31 (V): CA 60.934 60.934 62.917 -1.983 RESID 31 (V): H 6.611 6.611 7.213 -0.602 RESID 32 (G): N 110.423 110.423 113.771 -3.348 RESID 32 (G): CA 44.572 44.572 44.368 0.204 RESID 32 (G): H 8.551 8.551 8.266 0.285 RESID 33 (L): N 124.291 124.291 122.836 1.455 RESID 33 (L): HA 3.949 3.949 4.161 -0.212 RESID 33 (L): CA 55.823 55.823 56.001 -0.178 RESID 33 (L): CB 43.070 43.070 43.297 -0.227 RESID 33 (L): H 8.613 8.613 8.262 0.351 RESID 34 (D): N 126.710 126.710 124.003 2.707 RESID 34 (D): HA 4.789 4.789 4.778 0.011 RESID 34 (D): CB 42.065 42.065 43.335 -1.270 RESID 34 (D): H 9.091 9.091 8.564 0.527 RESID 35 (H): N 106.163 106.163 118.696 -12.533 RESID 35 (H): HA 4.822 4.822 4.875 -0.053 RESID 35 (H): CB 30.351 30.351 32.367 -2.017 RESID 35 (H): H 7.302 7.302 8.236 -0.934 RESID 36 (E): N 120.636 120.636 121.501 -0.865 RESID 36 (E): HA 4.209 4.209 4.154 0.055 RESID 36 (E): CA 57.734 57.734 56.236 1.498 RESID 36 (E): CB 29.241 29.241 30.999 -1.758 RESID 36 (E): H 9.309 9.309 8.764 0.545 RESID 37 (G): N 115.205 115.205 111.261 3.944 RESID 37 (G): CA 44.550 44.550 44.409 0.141 RESID 37 (G): H 8.153 8.153 8.212 -0.059 RESID 38 (E): N 112.146 112.146 119.122 -6.976 RESID 38 (E): HA 3.899 3.899 4.367 -0.468 RESID 38 (E): CA 56.221 56.221 55.076 1.145 RESID 38 (E): CB 29.513 29.513 31.060 -1.547 RESID 38 (E): H 8.099 8.099 8.362 -0.263 RESID 39 (C): N 119.239 119.239 119.911 -0.672 RESID 39 (C): HA 4.556 4.556 4.907 -0.351 RESID 39 (C): CB 37.325 37.325 29.555 7.770 RESID 39 (C): H 8.370 8.370 8.915 -0.545 N HA C CA CB H RESID 3 (A): 0.069 -0.106 ----- 0.177 0.548 0.172 RESID 4 (V): -0.106 -0.414 ----- 0.557 1.306 -0.029 RESID 5 (C): 1.719 -0.042 ----- ----- 7.198 -0.298 RESID 6 (T): -3.079 0.327 ----- ----- ----- 0.675 RESID 7 (T): 2.154 0.516 ----- ----- ----- 0.130 RESID 8 (E): 0.467 -0.141 ----- 1.152 -1.268 0.534 RESID 9 (W): -0.941 0.481 ----- ----- 0.056 0.302 RESID 10 (D): -1.662 -0.185 ----- -0.100 -4.183 0.781 RESID 11 (P): ----- -0.566 ----- 0.411 1.350 ----- RESID 12 (V): -5.068 -0.440 ----- ----- ----- -0.281 RESID 13 (C): -0.150 -0.268 ----- -3.326 8.675 -0.417 RESID 14 (G): 2.579 ----- ----- 1.469 ----- 0.382 RESID 15 (K): 2.392 -0.167 ----- 0.417 -0.222 0.387 RESID 16 (D): -0.004 -0.225 ----- ----- -0.187 0.381 RESID 17 (G): 2.143 ----- ----- -0.052 ----- 0.331 RESID 18 (K): 1.642 -0.189 ----- 0.596 0.143 -0.213 RESID 19 (T): 2.804 -0.156 ----- ----- 0.218 -0.129 RESID 20 (Y): 0.705 -0.281 ----- ----- 0.952 0.242 RESID 21 (S): -0.985 -0.333 ----- 0.094 -0.209 -0.015 RESID 22 (N): -11.414 -0.038 ----- ----- 0.376 -0.965 RESID 23 (L): -3.250 -0.255 ----- 0.129 1.026 0.267 RESID 24 (C): 1.699 0.118 ----- -2.128 10.270 -0.183 RESID 25 (W): 0.837 -0.088 ----- ----- 0.875 0.091 RESID 26 (L): 1.450 0.054 ----- 1.274 0.233 -0.176 RESID 27 (N): 0.137 0.118 ----- ----- -1.206 0.086 RESID 28 (E): 1.460 -0.133 ----- 0.417 -1.584 0.427 RESID 29 (A): 0.379 -0.013 ----- -0.109 -0.338 -0.398 RESID 30 (G): 0.295 ----- ----- 0.729 ----- 0.222 RESID 31 (V): -4.369 0.041 ----- -1.983 ----- -0.602 RESID 32 (G): -3.348 ----- ----- 0.204 ----- 0.285 RESID 33 (L): 1.455 -0.212 ----- -0.178 -0.227 0.351 RESID 34 (D): 2.707 0.011 ----- ----- -1.270 0.527 RESID 35 (H): -12.533 -0.053 ----- ----- -2.017 -0.934 RESID 36 (E): -0.865 0.055 ----- 1.498 -1.758 0.545 RESID 37 (G): 3.944 ----- ----- 0.141 ----- -0.059 RESID 38 (E): -6.976 -0.468 ----- 1.145 -1.547 -0.263 RESID 39 (C): -0.672 -0.351 ----- ----- 7.770 -0.545 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 37 Average Difference: 0.546 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 43 Average Difference: 0.040 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 24 Average Difference: -0.145 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 3.410 ppm Count: 29 Average Difference: -0.802 +/- 3.373 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 37 Average Difference: -0.051 +/- 0.420 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 123.154 3.797 RESID 2 (A): HA 4.301 4.301 4.554 -0.253 RESID 2 (A): CA 52.406 52.406 51.573 0.833 RESID 2 (A): CB 19.210 19.210 20.201 -0.991 RESID 2 (A): H 8.685 8.685 8.248 0.437 RESID 3 (A): N 124.358 124.358 122.605 1.753 RESID 3 (A): HA 4.269 4.269 4.211 0.058 RESID 3 (A): CA 52.178 52.178 52.253 -0.075 RESID 3 (A): CB 19.345 19.345 19.345 0.000 RESID 3 (A): H 8.328 8.328 8.282 0.046 RESID 4 (V): N 119.842 119.842 114.852 4.990 RESID 4 (V): HA 3.949 3.949 4.250 -0.301 RESID 4 (V): CA 62.170 62.170 62.047 0.122 RESID 4 (V): CB 32.626 32.626 31.884 0.742 RESID 4 (V): H 8.107 8.107 8.329 -0.222 RESID 5 (C): N 121.502 121.502 122.459 -0.957 RESID 5 (C): HA 4.633 4.633 4.531 0.102 RESID 5 (C): CB 35.325 35.325 27.189 8.136 RESID 5 (C): H 7.666 7.666 7.866 -0.200 RESID 6 (T): N 109.529 109.529 116.390 -6.861 RESID 6 (T): HA 4.674 4.674 4.378 0.296 RESID 6 (T): H 8.411 8.411 8.051 0.360 RESID 7 (T): N 112.520 112.520 108.627 3.893 RESID 7 (T): HA 4.729 4.729 4.482 0.247 RESID 7 (T): H 8.362 8.362 8.233 0.129 RESID 8 (E): N 123.121 123.121 122.176 0.945 RESID 8 (E): HA 4.138 4.138 4.223 -0.085 RESID 8 (E): CA 57.299 57.299 55.845 1.454 RESID 8 (E): CB 29.033 29.033 30.433 -1.400 RESID 8 (E): H 7.885 7.885 8.034 -0.149 RESID 9 (W): N 126.973 126.973 129.344 -2.371 RESID 9 (W): HA 4.938 4.938 4.565 0.373 RESID 9 (W): CB 29.305 29.305 29.235 0.070 RESID 9 (W): H 8.799 8.799 8.734 0.065 RESID 10 (D): N 126.641 126.641 128.392 -1.751 RESID 10 (D): HA 4.656 4.656 4.755 -0.099 RESID 10 (D): CA 50.047 50.047 50.623 -0.576 RESID 10 (D): CB 38.489 38.489 42.076 -3.587 RESID 10 (D): H 8.790 8.790 8.096 0.694 RESID 11 (P): HA 4.054 4.054 4.860 -0.806 RESID 11 (P): CA 62.749 62.749 62.014 0.735 RESID 11 (P): CB 33.189 33.189 32.059 1.130 RESID 12 (V): N 110.024 110.024 115.370 -5.346 RESID 12 (V): HA 4.447 4.447 4.732 -0.285 RESID 12 (V): H 8.078 8.078 8.380 -0.302 RESID 13 (C): N 120.371 120.371 120.484 -0.113 RESID 13 (C): HA 5.222 5.222 5.490 -0.268 RESID 13 (C): CA 53.837 53.837 56.943 -3.106 RESID 13 (C): CB 38.384 38.384 29.735 8.649 RESID 13 (C): H 8.431 8.431 8.828 -0.397 RESID 14 (G): N 116.333 116.333 113.761 2.572 RESID 14 (G): CA 45.741 45.741 44.022 1.719 RESID 14 (G): H 9.577 9.577 9.249 0.328 RESID 15 (K): N 122.042 122.042 119.733 2.309 RESID 15 (K): HA 4.004 4.004 4.080 -0.076 RESID 15 (K): CA 59.084 59.084 58.709 0.375 RESID 15 (K): CB 32.259 32.259 32.434 -0.175 RESID 15 (K): H 8.838 8.838 8.522 0.316 RESID 16 (D): N 116.512 116.512 117.348 -0.836 RESID 16 (D): HA 4.405 4.405 4.622 -0.217 RESID 16 (D): CB 39.824 39.824 40.595 -0.771 RESID 16 (D): H 8.354 8.354 7.888 0.466 RESID 17 (G): N 108.685 108.685 107.325 1.360 RESID 17 (G): CA 45.730 45.730 45.640 0.090 RESID 17 (G): H 8.215 8.215 7.981 0.234 RESID 18 (K): N 121.419 121.419 119.629 1.790 RESID 18 (K): HA 4.396 4.396 4.606 -0.210 RESID 18 (K): CA 54.813 54.813 54.431 0.382 RESID 18 (K): CB 33.625 33.625 35.190 -1.565 RESID 18 (K): H 7.827 7.827 7.519 0.308 RESID 19 (T): N 121.800 121.800 118.689 3.111 RESID 19 (T): HA 4.843 4.843 4.968 -0.125 RESID 19 (T): CB 69.515 69.515 69.221 0.294 RESID 19 (T): H 8.344 8.344 8.516 -0.172 RESID 20 (Y): N 127.910 127.910 125.497 2.413 RESID 20 (Y): HA 4.508 4.508 4.827 -0.320 RESID 20 (Y): CB 41.681 41.681 40.831 0.850 RESID 20 (Y): H 9.355 9.355 9.187 0.168 RESID 21 (S): N 116.849 116.849 118.999 -2.150 RESID 21 (S): HA 3.804 3.804 4.119 -0.315 RESID 21 (S): CA 61.968 61.968 61.213 0.755 RESID 21 (S): CB 63.517 63.517 63.542 -0.025 RESID 21 (S): H 9.035 9.035 9.046 -0.011 RESID 22 (N): N 105.634 105.634 116.638 -11.004 RESID 22 (N): HA 4.813 4.813 5.029 -0.216 RESID 22 (N): CB 40.080 40.080 39.772 0.308 RESID 22 (N): H 7.344 7.344 8.123 -0.779 RESID 23 (L): N 118.802 118.802 121.081 -2.279 RESID 23 (L): HA 3.857 3.857 4.060 -0.203 RESID 23 (L): CA 57.560 57.560 57.204 0.356 RESID 23 (L): CB 42.864 42.864 41.951 0.913 RESID 23 (L): H 8.832 8.832 8.226 0.606 RESID 24 (C): N 119.567 119.567 118.713 0.854 RESID 24 (C): HA 4.139 4.139 3.988 0.151 RESID 24 (C): CA 60.622 60.622 62.067 -1.445 RESID 24 (C): CB 35.293 35.293 25.235 10.058 RESID 24 (C): H 8.180 8.180 8.027 0.153 RESID 25 (W): N 120.561 120.561 120.212 0.349 RESID 25 (W): HA 4.340 4.340 4.287 0.053 RESID 25 (W): CB 30.325 30.325 29.224 1.101 RESID 25 (W): H 7.587 7.587 8.959 -1.372 RESID 26 (L): N 122.581 122.581 121.157 1.424 RESID 26 (L): HA 2.935 2.935 2.880 0.055 RESID 26 (L): CA 58.635 58.635 57.399 1.236 RESID 26 (L): CB 41.365 41.365 41.091 0.274 RESID 26 (L): H 7.312 7.312 7.473 -0.161 RESID 27 (N): N 117.645 117.645 117.822 -0.177 RESID 27 (N): HA 4.411 4.411 4.294 0.117 RESID 27 (N): CB 37.644 37.644 38.653 -1.009 RESID 27 (N): H 8.444 8.444 7.956 0.488 RESID 28 (E): N 121.101 121.101 119.360 1.741 RESID 28 (E): HA 4.017 4.017 4.144 -0.127 RESID 28 (E): CA 58.804 58.804 58.538 0.266 RESID 28 (E): CB 28.166 28.166 29.443 -1.277 RESID 28 (E): H 8.365 8.365 8.226 0.139 RESID 29 (A): N 120.397 120.397 119.370 1.027 RESID 29 (A): HA 4.335 4.335 4.381 -0.046 RESID 29 (A): CA 52.561 52.561 52.300 0.261 RESID 29 (A): CB 18.678 18.678 19.204 -0.526 RESID 29 (A): H 7.530 7.530 7.840 -0.310 RESID 30 (G): N 106.021 106.021 106.820 -0.799 RESID 30 (G): CA 46.111 46.111 45.262 0.849 RESID 30 (G): H 7.793 7.793 7.680 0.113 RESID 31 (V): N 116.550 116.550 119.644 -3.094 RESID 31 (V): HA 4.066 4.066 4.159 -0.093 RESID 31 (V): CA 60.934 60.934 61.822 -0.888 RESID 31 (V): H 6.611 6.611 7.156 -0.545 RESID 32 (G): N 110.423 110.423 112.159 -1.736 RESID 32 (G): CA 44.572 44.572 44.191 0.381 RESID 32 (G): H 8.551 8.551 8.303 0.248 RESID 33 (L): N 124.291 124.291 122.781 1.510 RESID 33 (L): HA 3.949 3.949 4.147 -0.198 RESID 33 (L): CA 55.823 55.823 55.841 -0.018 RESID 33 (L): CB 43.070 43.070 43.474 -0.404 RESID 33 (L): H 8.613 8.613 8.205 0.408 RESID 34 (D): N 126.710 126.710 125.857 0.853 RESID 34 (D): HA 4.789 4.789 4.717 0.072 RESID 34 (D): CB 42.065 42.065 43.493 -1.428 RESID 34 (D): H 9.091 9.091 8.591 0.500 RESID 35 (H): N 106.163 106.163 118.383 -12.220 RESID 35 (H): HA 4.822 4.822 4.917 -0.095 RESID 35 (H): CB 30.351 30.351 32.026 -1.675 RESID 35 (H): H 7.302 7.302 8.107 -0.805 RESID 36 (E): N 120.636 120.636 120.821 -0.185 RESID 36 (E): HA 4.209 4.209 4.207 0.002 RESID 36 (E): CA 57.734 57.734 56.215 1.519 RESID 36 (E): CB 29.241 29.241 31.034 -1.793 RESID 36 (E): H 9.309 9.309 8.777 0.532 RESID 37 (G): N 115.205 115.205 111.435 3.770 RESID 37 (G): CA 44.550 44.550 44.307 0.243 RESID 37 (G): H 8.153 8.153 7.981 0.172 RESID 38 (E): N 112.146 112.146 119.366 -7.220 RESID 38 (E): HA 3.899 3.899 4.274 -0.375 RESID 38 (E): CA 56.221 56.221 55.619 0.602 RESID 38 (E): CB 29.513 29.513 30.690 -1.177 RESID 38 (E): H 8.099 8.099 8.386 -0.287 RESID 39 (C): N 119.239 119.239 117.133 2.106 RESID 39 (C): HA 4.556 4.556 5.083 -0.527 RESID 39 (C): CB 37.325 37.325 30.460 6.865 RESID 39 (C): H 8.370 8.370 9.024 -0.654 N HA C CA CB H RESID 3 (A): 1.753 0.058 ----- -0.075 0.000 0.046 RESID 4 (V): 4.990 -0.301 ----- 0.122 0.742 -0.222 RESID 5 (C): -0.957 0.102 ----- ----- 8.136 -0.200 RESID 6 (T): -6.861 0.296 ----- ----- ----- 0.360 RESID 7 (T): 3.893 0.247 ----- ----- ----- 0.129 RESID 8 (E): 0.945 -0.085 ----- 1.454 -1.400 -0.149 RESID 9 (W): -2.371 0.373 ----- ----- 0.070 0.065 RESID 10 (D): -1.751 -0.099 ----- -0.576 -3.587 0.694 RESID 11 (P): ----- -0.806 ----- 0.735 1.130 ----- RESID 12 (V): -5.346 -0.285 ----- ----- ----- -0.302 RESID 13 (C): -0.113 -0.268 ----- -3.106 8.649 -0.397 RESID 14 (G): 2.572 ----- ----- 1.719 ----- 0.328 RESID 15 (K): 2.309 -0.076 ----- 0.375 -0.175 0.316 RESID 16 (D): -0.836 -0.217 ----- ----- -0.771 0.466 RESID 17 (G): 1.360 ----- ----- 0.090 ----- 0.234 RESID 18 (K): 1.790 -0.210 ----- 0.382 -1.565 0.308 RESID 19 (T): 3.111 -0.125 ----- ----- 0.294 -0.172 RESID 20 (Y): 2.413 -0.320 ----- ----- 0.850 0.168 RESID 21 (S): -2.150 -0.315 ----- 0.755 -0.025 -0.011 RESID 22 (N): -11.004 -0.216 ----- ----- 0.308 -0.779 RESID 23 (L): -2.279 -0.203 ----- 0.356 0.913 0.606 RESID 24 (C): 0.854 0.151 ----- -1.445 10.058 0.153 RESID 25 (W): 0.349 0.053 ----- ----- 1.101 -1.372 RESID 26 (L): 1.424 0.055 ----- 1.236 0.274 -0.161 RESID 27 (N): -0.177 0.117 ----- ----- -1.009 0.488 RESID 28 (E): 1.741 -0.127 ----- 0.266 -1.277 0.139 RESID 29 (A): 1.027 -0.046 ----- 0.261 -0.526 -0.310 RESID 30 (G): -0.799 ----- ----- 0.849 ----- 0.113 RESID 31 (V): -3.094 -0.093 ----- -0.888 ----- -0.545 RESID 32 (G): -1.736 ----- ----- 0.381 ----- 0.248 RESID 33 (L): 1.510 -0.198 ----- -0.018 -0.404 0.408 RESID 34 (D): 0.853 0.072 ----- ----- -1.428 0.500 RESID 35 (H): -12.220 -0.095 ----- ----- -1.675 -0.805 RESID 36 (E): -0.185 0.002 ----- 1.519 -1.793 0.532 RESID 37 (G): 3.770 ----- ----- 0.243 ----- 0.172 RESID 38 (E): -7.220 -0.375 ----- 0.602 -1.177 -0.287 RESID 39 (C): 2.106 -0.527 ----- ----- 6.865 -0.654 DATA CS_STAT_INFO N RMS: 3.860 ppm Count: 37 Average Difference: 0.447 +/- 3.887 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 43 Average Difference: 0.054 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 24 Average Difference: -0.253 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 3.351 ppm Count: 29 Average Difference: -0.744 +/- 3.325 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 37 Average Difference: -0.015 +/- 0.451 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 124.246 2.705 RESID 2 (A): HA 4.301 4.301 4.377 -0.076 RESID 2 (A): CA 52.406 52.406 53.115 -0.709 RESID 2 (A): CB 19.210 19.210 19.352 -0.142 RESID 2 (A): H 8.685 8.685 8.295 0.390 RESID 3 (A): N 124.358 124.358 119.984 4.374 RESID 3 (A): HA 4.269 4.269 4.371 -0.102 RESID 3 (A): CA 52.178 52.178 51.625 0.553 RESID 3 (A): CB 19.345 19.345 20.066 -0.721 RESID 3 (A): H 8.328 8.328 7.570 0.758 RESID 4 (V): N 119.842 119.842 115.696 4.146 RESID 4 (V): HA 3.949 3.949 4.302 -0.353 RESID 4 (V): CA 62.170 62.170 62.961 -0.791 RESID 4 (V): CB 32.626 32.626 32.558 0.068 RESID 4 (V): H 8.107 8.107 8.533 -0.426 RESID 5 (C): N 121.502 121.502 121.610 -0.108 RESID 5 (C): HA 4.633 4.633 4.713 -0.080 RESID 5 (C): CB 35.325 35.325 29.361 5.964 RESID 5 (C): H 7.666 7.666 7.847 -0.181 RESID 6 (T): N 109.529 109.529 115.159 -5.630 RESID 6 (T): HA 4.674 4.674 4.394 0.280 RESID 6 (T): H 8.411 8.411 8.205 0.206 RESID 7 (T): N 112.520 112.520 110.044 2.476 RESID 7 (T): HA 4.729 4.729 4.437 0.292 RESID 7 (T): H 8.362 8.362 8.107 0.255 RESID 8 (E): N 123.121 123.121 121.557 1.564 RESID 8 (E): HA 4.138 4.138 4.414 -0.276 RESID 8 (E): CA 57.299 57.299 55.765 1.534 RESID 8 (E): CB 29.033 29.033 30.174 -1.141 RESID 8 (E): H 7.885 7.885 7.896 -0.011 RESID 9 (W): N 126.973 126.973 127.198 -0.225 RESID 9 (W): HA 4.938 4.938 4.437 0.501 RESID 9 (W): CB 29.305 29.305 29.631 -0.326 RESID 9 (W): H 8.799 8.799 8.483 0.316 RESID 10 (D): N 126.641 126.641 128.811 -2.170 RESID 10 (D): HA 4.656 4.656 4.726 -0.070 RESID 10 (D): CA 50.047 50.047 50.693 -0.646 RESID 10 (D): CB 38.489 38.489 41.949 -3.460 RESID 10 (D): H 8.790 8.790 7.985 0.805 RESID 11 (P): HA 4.054 4.054 4.730 -0.676 RESID 11 (P): CA 62.749 62.749 62.128 0.621 RESID 11 (P): CB 33.189 33.189 31.773 1.416 RESID 12 (V): N 110.024 110.024 115.167 -5.143 RESID 12 (V): HA 4.447 4.447 4.857 -0.410 RESID 12 (V): H 8.078 8.078 8.390 -0.312 RESID 13 (C): N 120.371 120.371 120.953 -0.582 RESID 13 (C): HA 5.222 5.222 5.624 -0.402 RESID 13 (C): CA 53.837 53.837 57.067 -3.230 RESID 13 (C): CB 38.384 38.384 29.852 8.532 RESID 13 (C): H 8.431 8.431 8.973 -0.542 RESID 14 (G): N 116.333 116.333 113.937 2.396 RESID 14 (G): CA 45.741 45.741 44.181 1.560 RESID 14 (G): H 9.577 9.577 9.175 0.402 RESID 15 (K): N 122.042 122.042 119.854 2.188 RESID 15 (K): HA 4.004 4.004 4.095 -0.091 RESID 15 (K): CA 59.084 59.084 58.691 0.393 RESID 15 (K): CB 32.259 32.259 32.513 -0.254 RESID 15 (K): H 8.838 8.838 8.576 0.262 RESID 16 (D): N 116.512 116.512 115.892 0.620 RESID 16 (D): HA 4.405 4.405 4.604 -0.200 RESID 16 (D): CB 39.824 39.824 39.573 0.251 RESID 16 (D): H 8.354 8.354 7.845 0.509 RESID 17 (G): N 108.685 108.685 108.847 -0.162 RESID 17 (G): CA 45.730 45.730 45.523 0.207 RESID 17 (G): H 8.215 8.215 8.064 0.151 RESID 18 (K): N 121.419 121.419 120.656 0.763 RESID 18 (K): HA 4.396 4.396 4.658 -0.262 RESID 18 (K): CA 54.813 54.813 53.725 1.088 RESID 18 (K): CB 33.625 33.625 34.316 -0.691 RESID 18 (K): H 7.827 7.827 8.168 -0.341 RESID 19 (T): N 121.800 121.800 118.513 3.287 RESID 19 (T): HA 4.843 4.843 4.945 -0.102 RESID 19 (T): CB 69.515 69.515 69.499 0.016 RESID 19 (T): H 8.344 8.344 8.441 -0.097 RESID 20 (Y): N 127.910 127.910 126.397 1.513 RESID 20 (Y): HA 4.508 4.508 4.848 -0.340 RESID 20 (Y): CB 41.681 41.681 40.864 0.817 RESID 20 (Y): H 9.355 9.355 9.245 0.110 RESID 21 (S): N 116.849 116.849 118.248 -1.399 RESID 21 (S): HA 3.804 3.804 4.129 -0.325 RESID 21 (S): CA 61.968 61.968 60.878 1.090 RESID 21 (S): CB 63.517 63.517 63.502 0.015 RESID 21 (S): H 9.035 9.035 8.951 0.084 RESID 22 (N): N 105.634 105.634 116.896 -11.262 RESID 22 (N): HA 4.813 4.813 5.031 -0.218 RESID 22 (N): CB 40.080 40.080 39.650 0.430 RESID 22 (N): H 7.344 7.344 8.111 -0.767 RESID 23 (L): N 118.802 118.802 120.238 -1.436 RESID 23 (L): HA 3.857 3.857 4.144 -0.287 RESID 23 (L): CA 57.560 57.560 57.260 0.300 RESID 23 (L): CB 42.864 42.864 41.842 1.022 RESID 23 (L): H 8.832 8.832 8.401 0.431 RESID 24 (C): N 119.567 119.567 118.892 0.675 RESID 24 (C): HA 4.139 4.139 3.969 0.170 RESID 24 (C): CA 60.622 60.622 62.358 -1.736 RESID 24 (C): CB 35.293 35.293 25.141 10.152 RESID 24 (C): H 8.180 8.180 8.230 -0.050 RESID 25 (W): N 120.561 120.561 120.435 0.126 RESID 25 (W): HA 4.340 4.340 4.357 -0.017 RESID 25 (W): CB 30.325 30.325 29.419 0.906 RESID 25 (W): H 7.587 7.587 8.522 -0.935 RESID 26 (L): N 122.581 122.581 121.179 1.402 RESID 26 (L): HA 2.935 2.935 2.785 0.150 RESID 26 (L): CA 58.635 58.635 57.379 1.256 RESID 26 (L): CB 41.365 41.365 41.072 0.293 RESID 26 (L): H 7.312 7.312 7.433 -0.121 RESID 27 (N): N 117.645 117.645 117.565 0.080 RESID 27 (N): HA 4.411 4.411 4.336 0.075 RESID 27 (N): CB 37.644 37.644 38.675 -1.031 RESID 27 (N): H 8.444 8.444 8.200 0.244 RESID 28 (E): N 121.101 121.101 120.137 0.964 RESID 28 (E): HA 4.017 4.017 4.117 -0.100 RESID 28 (E): CA 58.804 58.804 58.547 0.258 RESID 28 (E): CB 28.166 28.166 29.263 -1.097 RESID 28 (E): H 8.365 8.365 8.496 -0.131 RESID 29 (A): N 120.397 120.397 118.820 1.577 RESID 29 (A): HA 4.335 4.335 4.340 -0.005 RESID 29 (A): CA 52.561 52.561 52.306 0.255 RESID 29 (A): CB 18.678 18.678 18.949 -0.271 RESID 29 (A): H 7.530 7.530 7.578 -0.048 RESID 30 (G): N 106.021 106.021 108.205 -2.184 RESID 30 (G): CA 46.111 46.111 45.449 0.662 RESID 30 (G): H 7.793 7.793 7.699 0.094 RESID 31 (V): N 116.550 116.550 120.155 -3.605 RESID 31 (V): HA 4.066 4.066 4.157 -0.091 RESID 31 (V): CA 60.934 60.934 62.232 -1.298 RESID 31 (V): H 6.611 6.611 7.189 -0.578 RESID 32 (G): N 110.423 110.423 113.611 -3.188 RESID 32 (G): CA 44.572 44.572 44.397 0.175 RESID 32 (G): H 8.551 8.551 8.349 0.202 RESID 33 (L): N 124.291 124.291 122.649 1.642 RESID 33 (L): HA 3.949 3.949 4.104 -0.155 RESID 33 (L): CA 55.823 55.823 56.045 -0.223 RESID 33 (L): CB 43.070 43.070 43.339 -0.269 RESID 33 (L): H 8.613 8.613 8.313 0.300 RESID 34 (D): N 126.710 126.710 122.834 3.876 RESID 34 (D): HA 4.789 4.789 4.640 0.149 RESID 34 (D): CB 42.065 42.065 43.448 -1.383 RESID 34 (D): H 9.091 9.091 8.498 0.593 RESID 35 (H): N 106.163 106.163 119.033 -12.870 RESID 35 (H): HA 4.822 4.822 4.926 -0.104 RESID 35 (H): CB 30.351 30.351 31.718 -1.367 RESID 35 (H): H 7.302 7.302 8.283 -0.981 RESID 36 (E): N 120.636 120.636 121.475 -0.839 RESID 36 (E): HA 4.209 4.209 4.222 -0.013 RESID 36 (E): CA 57.734 57.734 56.577 1.157 RESID 36 (E): CB 29.241 29.241 30.226 -0.985 RESID 36 (E): H 9.309 9.309 8.795 0.514 RESID 37 (G): N 115.205 115.205 111.289 3.916 RESID 37 (G): CA 44.550 44.550 44.360 0.190 RESID 37 (G): H 8.153 8.153 8.088 0.065 RESID 38 (E): N 112.146 112.146 119.065 -6.919 RESID 38 (E): HA 3.899 3.899 4.327 -0.428 RESID 38 (E): CA 56.221 56.221 55.139 1.082 RESID 38 (E): CB 29.513 29.513 31.016 -1.503 RESID 38 (E): H 8.099 8.099 8.338 -0.239 RESID 39 (C): N 119.239 119.239 120.042 -0.803 RESID 39 (C): HA 4.556 4.556 4.823 -0.267 RESID 39 (C): CB 37.325 37.325 29.302 8.023 RESID 39 (C): H 8.370 8.370 8.941 -0.571 N HA C CA CB H RESID 3 (A): 4.374 -0.102 ----- 0.553 -0.721 0.758 RESID 4 (V): 4.146 -0.353 ----- -0.791 0.068 -0.426 RESID 5 (C): -0.108 -0.080 ----- ----- 5.964 -0.181 RESID 6 (T): -5.630 0.280 ----- ----- ----- 0.206 RESID 7 (T): 2.476 0.292 ----- ----- ----- 0.255 RESID 8 (E): 1.564 -0.276 ----- 1.534 -1.141 -0.011 RESID 9 (W): -0.225 0.501 ----- ----- -0.326 0.316 RESID 10 (D): -2.170 -0.070 ----- -0.646 -3.460 0.805 RESID 11 (P): ----- -0.676 ----- 0.621 1.416 ----- RESID 12 (V): -5.143 -0.410 ----- ----- ----- -0.312 RESID 13 (C): -0.582 -0.402 ----- -3.230 8.532 -0.542 RESID 14 (G): 2.396 ----- ----- 1.560 ----- 0.402 RESID 15 (K): 2.188 -0.091 ----- 0.393 -0.254 0.262 RESID 16 (D): 0.620 -0.200 ----- ----- 0.251 0.509 RESID 17 (G): -0.162 ----- ----- 0.207 ----- 0.151 RESID 18 (K): 0.763 -0.262 ----- 1.088 -0.691 -0.341 RESID 19 (T): 3.287 -0.102 ----- ----- 0.016 -0.097 RESID 20 (Y): 1.513 -0.340 ----- ----- 0.817 0.110 RESID 21 (S): -1.399 -0.325 ----- 1.090 0.015 0.084 RESID 22 (N): -11.262 -0.218 ----- ----- 0.430 -0.767 RESID 23 (L): -1.436 -0.287 ----- 0.300 1.022 0.431 RESID 24 (C): 0.675 0.170 ----- -1.736 10.152 -0.050 RESID 25 (W): 0.126 -0.017 ----- ----- 0.906 -0.935 RESID 26 (L): 1.402 0.150 ----- 1.256 0.293 -0.121 RESID 27 (N): 0.080 0.075 ----- ----- -1.031 0.244 RESID 28 (E): 0.964 -0.100 ----- 0.258 -1.097 -0.131 RESID 29 (A): 1.577 -0.005 ----- 0.255 -0.271 -0.048 RESID 30 (G): -2.184 ----- ----- 0.662 ----- 0.094 RESID 31 (V): -3.605 -0.091 ----- -1.298 ----- -0.578 RESID 32 (G): -3.188 ----- ----- 0.175 ----- 0.202 RESID 33 (L): 1.642 -0.155 ----- -0.223 -0.269 0.300 RESID 34 (D): 3.876 0.149 ----- ----- -1.383 0.593 RESID 35 (H): -12.870 -0.104 ----- ----- -1.367 -0.981 RESID 36 (E): -0.839 -0.013 ----- 1.157 -0.985 0.514 RESID 37 (G): 3.916 ----- ----- 0.190 ----- 0.065 RESID 38 (E): -6.919 -0.428 ----- 1.082 -1.503 -0.239 RESID 39 (C): -0.803 -0.267 ----- ----- 8.023 -0.571 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 37 Average Difference: 0.493 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 43 Average Difference: 0.056 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 24 Average Difference: -0.156 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 29 Average Difference: -0.802 +/- 3.195 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 37 Average Difference: -0.010 +/- 0.442 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 125.275 1.676 RESID 2 (A): HA 4.301 4.301 4.597 -0.296 RESID 2 (A): CA 52.406 52.406 51.710 0.696 RESID 2 (A): CB 19.210 19.210 19.484 -0.274 RESID 2 (A): H 8.685 8.685 8.089 0.596 RESID 3 (A): N 124.358 124.358 121.862 2.496 RESID 3 (A): HA 4.269 4.269 4.297 -0.028 RESID 3 (A): CA 52.178 52.178 54.078 -1.900 RESID 3 (A): CB 19.345 19.345 19.046 0.299 RESID 3 (A): H 8.328 8.328 8.322 0.006 RESID 4 (V): N 119.842 119.842 110.099 9.743 RESID 4 (V): HA 3.949 3.949 4.301 -0.352 RESID 4 (V): CA 62.170 62.170 61.853 0.317 RESID 4 (V): CB 32.626 32.626 33.320 -0.694 RESID 4 (V): H 8.107 8.107 7.605 0.502 RESID 5 (C): N 121.502 121.502 119.128 2.374 RESID 5 (C): HA 4.633 4.633 4.472 0.161 RESID 5 (C): CB 35.325 35.325 29.082 6.243 RESID 5 (C): H 7.666 7.666 7.705 -0.039 RESID 6 (T): N 109.529 109.529 115.923 -6.394 RESID 6 (T): HA 4.674 4.674 4.580 0.094 RESID 6 (T): H 8.411 8.411 7.945 0.466 RESID 7 (T): N 112.520 112.520 109.760 2.760 RESID 7 (T): HA 4.729 4.729 4.372 0.357 RESID 7 (T): H 8.362 8.362 8.250 0.112 RESID 8 (E): N 123.121 123.121 121.896 1.225 RESID 8 (E): HA 4.138 4.138 4.408 -0.270 RESID 8 (E): CA 57.299 57.299 56.006 1.293 RESID 8 (E): CB 29.033 29.033 29.784 -0.751 RESID 8 (E): H 7.885 7.885 7.908 -0.023 RESID 9 (W): N 126.973 126.973 128.214 -1.241 RESID 9 (W): HA 4.938 4.938 4.477 0.461 RESID 9 (W): CB 29.305 29.305 29.443 -0.138 RESID 9 (W): H 8.799 8.799 8.605 0.194 RESID 10 (D): N 126.641 126.641 128.710 -2.069 RESID 10 (D): HA 4.656 4.656 4.689 -0.033 RESID 10 (D): CA 50.047 50.047 50.626 -0.579 RESID 10 (D): CB 38.489 38.489 41.778 -3.289 RESID 10 (D): H 8.790 8.790 7.738 1.052 RESID 11 (P): HA 4.054 4.054 4.619 -0.565 RESID 11 (P): CA 62.749 62.749 62.406 0.343 RESID 11 (P): CB 33.189 33.189 32.140 1.049 RESID 12 (V): N 110.024 110.024 115.778 -5.754 RESID 12 (V): HA 4.447 4.447 4.767 -0.320 RESID 12 (V): H 8.078 8.078 8.636 -0.558 RESID 13 (C): N 120.371 120.371 120.584 -0.213 RESID 13 (C): HA 5.222 5.222 5.322 -0.100 RESID 13 (C): CA 53.837 53.837 57.005 -3.168 RESID 13 (C): CB 38.384 38.384 29.541 8.843 RESID 13 (C): H 8.431 8.431 8.880 -0.449 RESID 14 (G): N 116.333 116.333 113.738 2.595 RESID 14 (G): CA 45.741 45.741 44.152 1.589 RESID 14 (G): H 9.577 9.577 9.327 0.250 RESID 15 (K): N 122.042 122.042 119.833 2.209 RESID 15 (K): HA 4.004 4.004 4.198 -0.194 RESID 15 (K): CA 59.084 59.084 58.290 0.794 RESID 15 (K): CB 32.259 32.259 32.402 -0.143 RESID 15 (K): H 8.838 8.838 8.551 0.287 RESID 16 (D): N 116.512 116.512 117.738 -1.226 RESID 16 (D): HA 4.405 4.405 4.629 -0.224 RESID 16 (D): CB 39.824 39.824 40.692 -0.868 RESID 16 (D): H 8.354 8.354 7.978 0.376 RESID 17 (G): N 108.685 108.685 107.242 1.443 RESID 17 (G): CA 45.730 45.730 45.730 0.000 RESID 17 (G): H 8.215 8.215 7.811 0.404 RESID 18 (K): N 121.419 121.419 120.214 1.205 RESID 18 (K): HA 4.396 4.396 4.497 -0.101 RESID 18 (K): CA 54.813 54.813 54.049 0.764 RESID 18 (K): CB 33.625 33.625 33.442 0.183 RESID 18 (K): H 7.827 7.827 7.617 0.210 RESID 19 (T): N 121.800 121.800 119.634 2.166 RESID 19 (T): HA 4.843 4.843 4.782 0.061 RESID 19 (T): CB 69.515 69.515 69.041 0.474 RESID 19 (T): H 8.344 8.344 8.459 -0.115 RESID 20 (Y): N 127.910 127.910 125.824 2.086 RESID 20 (Y): HA 4.508 4.508 4.787 -0.279 RESID 20 (Y): CB 41.681 41.681 40.806 0.875 RESID 20 (Y): H 9.355 9.355 9.119 0.236 RESID 21 (S): N 116.849 116.849 117.901 -1.052 RESID 21 (S): HA 3.804 3.804 4.147 -0.343 RESID 21 (S): CA 61.968 61.968 60.740 1.228 RESID 21 (S): CB 63.517 63.517 64.099 -0.582 RESID 21 (S): H 9.035 9.035 8.970 0.065 RESID 22 (N): N 105.634 105.634 117.576 -11.942 RESID 22 (N): HA 4.813 4.813 4.963 -0.150 RESID 22 (N): CB 40.080 40.080 40.765 -0.685 RESID 22 (N): H 7.344 7.344 7.885 -0.541 RESID 23 (L): N 118.802 118.802 122.510 -3.708 RESID 23 (L): HA 3.857 3.857 4.226 -0.369 RESID 23 (L): CA 57.560 57.560 57.175 0.385 RESID 23 (L): CB 42.864 42.864 41.971 0.893 RESID 23 (L): H 8.832 8.832 8.692 0.140 RESID 24 (C): N 119.567 119.567 119.675 -0.108 RESID 24 (C): HA 4.139 4.139 3.934 0.205 RESID 24 (C): CA 60.622 60.622 62.406 -1.784 RESID 24 (C): CB 35.293 35.293 25.086 10.207 RESID 24 (C): H 8.180 8.180 7.905 0.275 RESID 25 (W): N 120.561 120.561 119.613 0.948 RESID 25 (W): HA 4.340 4.340 4.291 0.049 RESID 25 (W): CB 30.325 30.325 29.209 1.116 RESID 25 (W): H 7.587 7.587 7.058 0.529 RESID 26 (L): N 122.581 122.581 121.104 1.477 RESID 26 (L): HA 2.935 2.935 2.953 -0.018 RESID 26 (L): CA 58.635 58.635 57.250 1.385 RESID 26 (L): CB 41.365 41.365 41.177 0.188 RESID 26 (L): H 7.312 7.312 7.464 -0.152 RESID 27 (N): N 117.645 117.645 116.925 0.720 RESID 27 (N): HA 4.411 4.411 4.336 0.075 RESID 27 (N): CB 37.644 37.644 38.592 -0.948 RESID 27 (N): H 8.444 8.444 8.307 0.137 RESID 28 (E): N 121.101 121.101 119.356 1.745 RESID 28 (E): HA 4.017 4.017 4.191 -0.174 RESID 28 (E): CA 58.804 58.804 58.193 0.612 RESID 28 (E): CB 28.166 28.166 29.435 -1.269 RESID 28 (E): H 8.365 8.365 8.338 0.027 RESID 29 (A): N 120.397 120.397 119.905 0.492 RESID 29 (A): HA 4.335 4.335 4.302 0.033 RESID 29 (A): CA 52.561 52.561 52.716 -0.155 RESID 29 (A): CB 18.678 18.678 19.011 -0.333 RESID 29 (A): H 7.530 7.530 7.795 -0.265 RESID 30 (G): N 106.021 106.021 107.822 -1.801 RESID 30 (G): CA 46.111 46.111 45.167 0.944 RESID 30 (G): H 7.793 7.793 7.606 0.187 RESID 31 (V): N 116.550 116.550 121.041 -4.491 RESID 31 (V): HA 4.066 4.066 4.141 -0.075 RESID 31 (V): CA 60.934 60.934 61.961 -1.027 RESID 31 (V): H 6.611 6.611 7.151 -0.540 RESID 32 (G): N 110.423 110.423 112.122 -1.699 RESID 32 (G): CA 44.572 44.572 44.263 0.309 RESID 32 (G): H 8.551 8.551 8.346 0.205 RESID 33 (L): N 124.291 124.291 122.364 1.927 RESID 33 (L): HA 3.949 3.949 4.308 -0.359 RESID 33 (L): CA 55.823 55.823 55.490 0.333 RESID 33 (L): CB 43.070 43.070 43.932 -0.862 RESID 33 (L): H 8.613 8.613 8.313 0.300 RESID 34 (D): N 126.710 126.710 124.551 2.159 RESID 34 (D): HA 4.789 4.789 4.745 0.044 RESID 34 (D): CB 42.065 42.065 43.781 -1.716 RESID 34 (D): H 9.091 9.091 8.783 0.308 RESID 35 (H): N 106.163 106.163 118.650 -12.487 RESID 35 (H): HA 4.822 4.822 4.872 -0.050 RESID 35 (H): CB 30.351 30.351 32.260 -1.909 RESID 35 (H): H 7.302 7.302 7.849 -0.547 RESID 36 (E): N 120.636 120.636 122.184 -1.548 RESID 36 (E): HA 4.209 4.209 4.147 0.062 RESID 36 (E): CA 57.734 57.734 56.480 1.254 RESID 36 (E): CB 29.241 29.241 30.646 -1.405 RESID 36 (E): H 9.309 9.309 8.811 0.498 RESID 37 (G): N 115.205 115.205 112.134 3.071 RESID 37 (G): CA 44.550 44.550 44.278 0.272 RESID 37 (G): H 8.153 8.153 8.009 0.144 RESID 38 (E): N 112.146 112.146 118.119 -5.973 RESID 38 (E): HA 3.899 3.899 4.359 -0.460 RESID 38 (E): CA 56.221 56.221 55.972 0.249 RESID 38 (E): CB 29.513 29.513 30.410 -0.897 RESID 38 (E): H 8.099 8.099 8.466 -0.367 RESID 39 (C): N 119.239 119.239 115.816 3.423 RESID 39 (C): HA 4.556 4.556 5.151 -0.595 RESID 39 (C): CB 37.325 37.325 30.205 7.120 RESID 39 (C): H 8.370 8.370 8.650 -0.280 N HA C CA CB H RESID 3 (A): 2.496 -0.028 ----- -1.900 0.299 0.006 RESID 4 (V): 9.743 -0.352 ----- 0.317 -0.694 0.502 RESID 5 (C): 2.374 0.161 ----- ----- 6.243 -0.039 RESID 6 (T): -6.394 0.094 ----- ----- ----- 0.466 RESID 7 (T): 2.760 0.357 ----- ----- ----- 0.112 RESID 8 (E): 1.225 -0.270 ----- 1.293 -0.751 -0.023 RESID 9 (W): -1.241 0.461 ----- ----- -0.138 0.194 RESID 10 (D): -2.069 -0.033 ----- -0.579 -3.289 1.052 RESID 11 (P): ----- -0.565 ----- 0.343 1.049 ----- RESID 12 (V): -5.754 -0.320 ----- ----- ----- -0.558 RESID 13 (C): -0.213 -0.100 ----- -3.168 8.843 -0.449 RESID 14 (G): 2.595 ----- ----- 1.589 ----- 0.250 RESID 15 (K): 2.209 -0.194 ----- 0.794 -0.143 0.287 RESID 16 (D): -1.226 -0.224 ----- ----- -0.868 0.376 RESID 17 (G): 1.443 ----- ----- 0.000 ----- 0.404 RESID 18 (K): 1.205 -0.101 ----- 0.764 0.183 0.210 RESID 19 (T): 2.166 0.061 ----- ----- 0.474 -0.115 RESID 20 (Y): 2.086 -0.279 ----- ----- 0.875 0.236 RESID 21 (S): -1.052 -0.343 ----- 1.228 -0.582 0.065 RESID 22 (N): -11.942 -0.150 ----- ----- -0.685 -0.541 RESID 23 (L): -3.708 -0.369 ----- 0.385 0.893 0.140 RESID 24 (C): -0.108 0.205 ----- -1.784 10.207 0.275 RESID 25 (W): 0.948 0.049 ----- ----- 1.116 0.529 RESID 26 (L): 1.477 -0.018 ----- 1.385 0.188 -0.152 RESID 27 (N): 0.720 0.075 ----- ----- -0.948 0.137 RESID 28 (E): 1.745 -0.174 ----- 0.612 -1.269 0.027 RESID 29 (A): 0.492 0.033 ----- -0.155 -0.333 -0.265 RESID 30 (G): -1.801 ----- ----- 0.944 ----- 0.187 RESID 31 (V): -4.491 -0.075 ----- -1.027 ----- -0.540 RESID 32 (G): -1.699 ----- ----- 0.309 ----- 0.205 RESID 33 (L): 1.927 -0.359 ----- 0.333 -0.862 0.300 RESID 34 (D): 2.159 0.044 ----- ----- -1.716 0.308 RESID 35 (H): -12.487 -0.050 ----- ----- -1.909 -0.547 RESID 36 (E): -1.548 0.062 ----- 1.254 -1.405 0.498 RESID 37 (G): 3.071 ----- ----- 0.272 ----- 0.144 RESID 38 (E): -5.973 -0.460 ----- 0.249 -0.897 -0.367 RESID 39 (C): 3.423 -0.595 ----- ----- 7.120 -0.280 DATA CS_STAT_INFO N RMS: 4.154 ppm Count: 37 Average Difference: 0.372 +/- 4.194 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 43 Average Difference: 0.052 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 24 Average Difference: -0.173 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.230 ppm Count: 29 Average Difference: -0.715 +/- 3.206 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 37 Average Difference: -0.098 +/- 0.366 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 125.063 1.888 RESID 2 (A): HA 4.301 4.301 4.241 0.060 RESID 2 (A): CA 52.406 52.406 53.289 -0.884 RESID 2 (A): CB 19.210 19.210 18.986 0.224 RESID 2 (A): H 8.685 8.685 8.022 0.663 RESID 3 (A): N 124.358 124.358 118.589 5.769 RESID 3 (A): HA 4.269 4.269 4.388 -0.119 RESID 3 (A): CA 52.178 52.178 51.971 0.207 RESID 3 (A): CB 19.345 19.345 20.199 -0.854 RESID 3 (A): H 8.328 8.328 7.438 0.890 RESID 4 (V): N 119.842 119.842 116.177 3.665 RESID 4 (V): HA 3.949 3.949 4.280 -0.331 RESID 4 (V): CA 62.170 62.170 62.903 -0.733 RESID 4 (V): CB 32.626 32.626 32.255 0.370 RESID 4 (V): H 8.107 8.107 8.453 -0.346 RESID 5 (C): N 121.502 121.502 119.372 2.130 RESID 5 (C): HA 4.633 4.633 5.032 -0.399 RESID 5 (C): CB 35.325 35.325 29.703 5.622 RESID 5 (C): H 7.666 7.666 8.004 -0.338 RESID 6 (T): N 109.529 109.529 113.237 -3.708 RESID 6 (T): HA 4.674 4.674 4.430 0.244 RESID 6 (T): H 8.411 8.411 8.096 0.315 RESID 7 (T): N 112.520 112.520 110.329 2.191 RESID 7 (T): HA 4.729 4.729 4.344 0.385 RESID 7 (T): H 8.362 8.362 8.187 0.175 RESID 8 (E): N 123.121 123.121 120.925 2.196 RESID 8 (E): HA 4.138 4.138 4.282 -0.144 RESID 8 (E): CA 57.299 57.299 55.668 1.631 RESID 8 (E): CB 29.033 29.033 30.034 -1.001 RESID 8 (E): H 7.885 7.885 7.859 0.026 RESID 9 (W): N 126.973 126.973 126.590 0.383 RESID 9 (W): HA 4.938 4.938 4.491 0.447 RESID 9 (W): CB 29.305 29.305 29.405 -0.100 RESID 9 (W): H 8.799 8.799 8.504 0.295 RESID 10 (D): N 126.641 126.641 128.817 -2.176 RESID 10 (D): HA 4.656 4.656 4.831 -0.175 RESID 10 (D): CA 50.047 50.047 50.172 -0.124 RESID 10 (D): CB 38.489 38.489 42.924 -4.435 RESID 10 (D): H 8.790 8.790 7.988 0.802 RESID 11 (P): HA 4.054 4.054 4.832 -0.778 RESID 11 (P): CA 62.749 62.749 62.114 0.635 RESID 11 (P): CB 33.189 33.189 31.911 1.278 RESID 12 (V): N 110.024 110.024 116.221 -6.197 RESID 12 (V): HA 4.447 4.447 4.728 -0.281 RESID 12 (V): H 8.078 8.078 8.406 -0.328 RESID 13 (C): N 120.371 120.371 120.031 0.340 RESID 13 (C): HA 5.222 5.222 5.448 -0.226 RESID 13 (C): CA 53.837 53.837 56.926 -3.089 RESID 13 (C): CB 38.384 38.384 29.982 8.402 RESID 13 (C): H 8.431 8.431 8.913 -0.482 RESID 14 (G): N 116.333 116.333 113.610 2.723 RESID 14 (G): CA 45.741 45.741 44.046 1.695 RESID 14 (G): H 9.577 9.577 9.209 0.368 RESID 15 (K): N 122.042 122.042 119.404 2.638 RESID 15 (K): HA 4.004 4.004 4.278 -0.274 RESID 15 (K): CA 59.084 59.084 58.278 0.806 RESID 15 (K): CB 32.259 32.259 32.440 -0.181 RESID 15 (K): H 8.838 8.838 8.577 0.261 RESID 16 (D): N 116.512 116.512 116.257 0.255 RESID 16 (D): HA 4.405 4.405 4.721 -0.316 RESID 16 (D): CB 39.824 39.824 40.178 -0.354 RESID 16 (D): H 8.354 8.354 8.102 0.252 RESID 17 (G): N 108.685 108.685 108.412 0.273 RESID 17 (G): CA 45.730 45.730 45.897 -0.167 RESID 17 (G): H 8.215 8.215 8.038 0.177 RESID 18 (K): N 121.419 121.419 120.405 1.014 RESID 18 (K): HA 4.396 4.396 4.496 -0.100 RESID 18 (K): CA 54.813 54.813 54.223 0.590 RESID 18 (K): CB 33.625 33.625 32.997 0.628 RESID 18 (K): H 7.827 7.827 7.983 -0.156 RESID 19 (T): N 121.800 121.800 119.135 2.665 RESID 19 (T): HA 4.843 4.843 4.881 -0.038 RESID 19 (T): CB 69.515 69.515 69.409 0.106 RESID 19 (T): H 8.344 8.344 8.456 -0.112 RESID 20 (Y): N 127.910 127.910 127.213 0.697 RESID 20 (Y): HA 4.508 4.508 4.816 -0.308 RESID 20 (Y): CB 41.681 41.681 40.697 0.984 RESID 20 (Y): H 9.355 9.355 9.156 0.199 RESID 21 (S): N 116.849 116.849 117.887 -1.038 RESID 21 (S): HA 3.804 3.804 4.059 -0.255 RESID 21 (S): CA 61.968 61.968 61.727 0.241 RESID 21 (S): CB 63.517 63.517 63.608 -0.092 RESID 21 (S): H 9.035 9.035 8.996 0.039 RESID 22 (N): N 105.634 105.634 115.461 -9.827 RESID 22 (N): HA 4.813 4.813 4.872 -0.059 RESID 22 (N): CB 40.080 40.080 39.225 0.855 RESID 22 (N): H 7.344 7.344 8.063 -0.719 RESID 23 (L): N 118.802 118.802 120.458 -1.656 RESID 23 (L): HA 3.857 3.857 4.168 -0.311 RESID 23 (L): CA 57.560 57.560 57.405 0.155 RESID 23 (L): CB 42.864 42.864 41.769 1.095 RESID 23 (L): H 8.832 8.832 8.431 0.401 RESID 24 (C): N 119.567 119.567 118.712 0.855 RESID 24 (C): HA 4.139 4.139 3.957 0.182 RESID 24 (C): CA 60.622 60.622 63.257 -2.635 RESID 24 (C): CB 35.293 35.293 25.420 9.873 RESID 24 (C): H 8.180 8.180 8.226 -0.046 RESID 25 (W): N 120.561 120.561 119.770 0.791 RESID 25 (W): HA 4.340 4.340 4.596 -0.256 RESID 25 (W): CB 30.325 30.325 29.376 0.949 RESID 25 (W): H 7.587 7.587 8.360 -0.773 RESID 26 (L): N 122.581 122.581 121.314 1.267 RESID 26 (L): HA 2.935 2.935 2.748 0.187 RESID 26 (L): CA 58.635 58.635 57.401 1.234 RESID 26 (L): CB 41.365 41.365 41.092 0.273 RESID 26 (L): H 7.312 7.312 7.418 -0.106 RESID 27 (N): N 117.645 117.645 117.624 0.021 RESID 27 (N): HA 4.411 4.411 4.272 0.139 RESID 27 (N): CB 37.644 37.644 38.842 -1.198 RESID 27 (N): H 8.444 8.444 8.283 0.161 RESID 28 (E): N 121.101 121.101 120.053 1.048 RESID 28 (E): HA 4.017 4.017 4.089 -0.072 RESID 28 (E): CA 58.804 58.804 58.364 0.440 RESID 28 (E): CB 28.166 28.166 29.617 -1.451 RESID 28 (E): H 8.365 8.365 8.108 0.257 RESID 29 (A): N 120.397 120.397 119.021 1.376 RESID 29 (A): HA 4.335 4.335 4.372 -0.037 RESID 29 (A): CA 52.561 52.561 52.014 0.547 RESID 29 (A): CB 18.678 18.678 18.902 -0.224 RESID 29 (A): H 7.530 7.530 7.567 -0.037 RESID 30 (G): N 106.021 106.021 107.994 -1.973 RESID 30 (G): CA 46.111 46.111 45.261 0.850 RESID 30 (G): H 7.793 7.793 7.598 0.195 RESID 31 (V): N 116.550 116.550 120.911 -4.361 RESID 31 (V): HA 4.066 4.066 4.194 -0.128 RESID 31 (V): CA 60.934 60.934 61.598 -0.664 RESID 31 (V): H 6.611 6.611 7.101 -0.490 RESID 32 (G): N 110.423 110.423 112.577 -2.154 RESID 32 (G): CA 44.572 44.572 44.328 0.244 RESID 32 (G): H 8.551 8.551 8.382 0.169 RESID 33 (L): N 124.291 124.291 122.946 1.345 RESID 33 (L): HA 3.949 3.949 4.170 -0.221 RESID 33 (L): CA 55.823 55.823 55.852 -0.029 RESID 33 (L): CB 43.070 43.070 43.500 -0.430 RESID 33 (L): H 8.613 8.613 8.293 0.320 RESID 34 (D): N 126.710 126.710 123.969 2.741 RESID 34 (D): HA 4.789 4.789 4.748 0.041 RESID 34 (D): CB 42.065 42.065 43.842 -1.776 RESID 34 (D): H 9.091 9.091 8.515 0.576 RESID 35 (H): N 106.163 106.163 118.390 -12.227 RESID 35 (H): HA 4.822 4.822 4.812 0.010 RESID 35 (H): CB 30.351 30.351 32.199 -1.848 RESID 35 (H): H 7.302 7.302 8.172 -0.870 RESID 36 (E): N 120.636 120.636 121.272 -0.636 RESID 36 (E): HA 4.209 4.209 4.185 0.024 RESID 36 (E): CA 57.734 57.734 56.053 1.681 RESID 36 (E): CB 29.241 29.241 30.266 -1.025 RESID 36 (E): H 9.309 9.309 8.725 0.584 RESID 37 (G): N 115.205 115.205 113.194 2.011 RESID 37 (G): CA 44.550 44.550 44.451 0.099 RESID 37 (G): H 8.153 8.153 8.258 -0.105 RESID 38 (E): N 112.146 112.146 119.796 -7.650 RESID 38 (E): HA 3.899 3.899 4.159 -0.260 RESID 38 (E): CA 56.221 56.221 56.709 -0.488 RESID 38 (E): CB 29.513 29.513 30.775 -1.262 RESID 38 (E): H 8.099 8.099 8.444 -0.345 RESID 39 (C): N 119.239 119.239 119.422 -0.183 RESID 39 (C): HA 4.556 4.556 4.845 -0.289 RESID 39 (C): CB 37.325 37.325 30.162 7.163 RESID 39 (C): H 8.370 8.370 8.908 -0.538 N HA C CA CB H RESID 3 (A): 5.769 -0.119 ----- 0.207 -0.854 0.890 RESID 4 (V): 3.665 -0.331 ----- -0.733 0.370 -0.346 RESID 5 (C): 2.130 -0.399 ----- ----- 5.622 -0.338 RESID 6 (T): -3.708 0.244 ----- ----- ----- 0.315 RESID 7 (T): 2.191 0.385 ----- ----- ----- 0.175 RESID 8 (E): 2.196 -0.144 ----- 1.631 -1.001 0.026 RESID 9 (W): 0.383 0.447 ----- ----- -0.100 0.295 RESID 10 (D): -2.176 -0.175 ----- -0.124 -4.435 0.802 RESID 11 (P): ----- -0.778 ----- 0.635 1.278 ----- RESID 12 (V): -6.197 -0.281 ----- ----- ----- -0.328 RESID 13 (C): 0.340 -0.226 ----- -3.089 8.402 -0.482 RESID 14 (G): 2.723 ----- ----- 1.695 ----- 0.368 RESID 15 (K): 2.638 -0.274 ----- 0.806 -0.181 0.261 RESID 16 (D): 0.255 -0.316 ----- ----- -0.354 0.252 RESID 17 (G): 0.273 ----- ----- -0.167 ----- 0.177 RESID 18 (K): 1.014 -0.100 ----- 0.590 0.628 -0.156 RESID 19 (T): 2.665 -0.038 ----- ----- 0.106 -0.112 RESID 20 (Y): 0.697 -0.308 ----- ----- 0.984 0.199 RESID 21 (S): -1.038 -0.255 ----- 0.241 -0.092 0.039 RESID 22 (N): -9.827 -0.059 ----- ----- 0.855 -0.719 RESID 23 (L): -1.656 -0.311 ----- 0.155 1.095 0.401 RESID 24 (C): 0.855 0.182 ----- -2.635 9.873 -0.046 RESID 25 (W): 0.791 -0.256 ----- ----- 0.949 -0.773 RESID 26 (L): 1.267 0.187 ----- 1.234 0.273 -0.106 RESID 27 (N): 0.021 0.139 ----- ----- -1.198 0.161 RESID 28 (E): 1.048 -0.072 ----- 0.440 -1.451 0.257 RESID 29 (A): 1.376 -0.037 ----- 0.547 -0.224 -0.037 RESID 30 (G): -1.973 ----- ----- 0.850 ----- 0.195 RESID 31 (V): -4.361 -0.128 ----- -0.664 ----- -0.490 RESID 32 (G): -2.154 ----- ----- 0.244 ----- 0.169 RESID 33 (L): 1.345 -0.221 ----- -0.029 -0.430 0.320 RESID 34 (D): 2.741 0.041 ----- ----- -1.776 0.576 RESID 35 (H): -12.227 0.010 ----- ----- -1.848 -0.870 RESID 36 (E): -0.636 0.024 ----- 1.681 -1.025 0.584 RESID 37 (G): 2.011 ----- ----- 0.099 ----- -0.105 RESID 38 (E): -7.650 -0.260 ----- -0.488 -1.262 -0.345 RESID 39 (C): -0.183 -0.289 ----- ----- 7.163 -0.538 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 37 Average Difference: 0.365 +/- 3.710 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 43 Average Difference: 0.053 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 24 Average Difference: -0.093 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 3.171 ppm Count: 29 Average Difference: -0.745 +/- 3.137 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 37 Average Difference: -0.036 +/- 0.429 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 123.660 3.291 RESID 2 (A): HA 4.301 4.301 4.591 -0.290 RESID 2 (A): CA 52.406 52.406 51.487 0.918 RESID 2 (A): CB 19.210 19.210 20.456 -1.246 RESID 2 (A): H 8.685 8.685 8.008 0.677 RESID 3 (A): N 124.358 124.358 121.792 2.566 RESID 3 (A): HA 4.269 4.269 4.277 -0.008 RESID 3 (A): CA 52.178 52.178 52.314 -0.136 RESID 3 (A): CB 19.345 19.345 19.157 0.188 RESID 3 (A): H 8.328 8.328 8.169 0.159 RESID 4 (V): N 119.842 119.842 118.147 1.695 RESID 4 (V): HA 3.949 3.949 4.249 -0.300 RESID 4 (V): CA 62.170 62.170 61.824 0.346 RESID 4 (V): CB 32.626 32.626 32.220 0.406 RESID 4 (V): H 8.107 8.107 7.950 0.157 RESID 5 (C): N 121.502 121.502 122.886 -1.384 RESID 5 (C): HA 4.633 4.633 4.594 0.039 RESID 5 (C): CB 35.325 35.325 27.302 8.023 RESID 5 (C): H 7.666 7.666 8.053 -0.387 RESID 6 (T): N 109.529 109.529 115.207 -5.678 RESID 6 (T): HA 4.674 4.674 4.458 0.216 RESID 6 (T): H 8.411 8.411 8.056 0.355 RESID 7 (T): N 112.520 112.520 109.851 2.669 RESID 7 (T): HA 4.729 4.729 4.432 0.297 RESID 7 (T): H 8.362 8.362 8.195 0.167 RESID 8 (E): N 123.121 123.121 121.697 1.424 RESID 8 (E): HA 4.138 4.138 4.260 -0.122 RESID 8 (E): CA 57.299 57.299 55.886 1.413 RESID 8 (E): CB 29.033 29.033 30.136 -1.103 RESID 8 (E): H 7.885 7.885 7.550 0.335 RESID 9 (W): N 126.973 126.973 127.439 -0.466 RESID 9 (W): HA 4.938 4.938 4.524 0.414 RESID 9 (W): CB 29.305 29.305 29.341 -0.036 RESID 9 (W): H 8.799 8.799 8.621 0.178 RESID 10 (D): N 126.641 126.641 128.651 -2.010 RESID 10 (D): HA 4.656 4.656 4.745 -0.089 RESID 10 (D): CA 50.047 50.047 50.671 -0.624 RESID 10 (D): CB 38.489 38.489 42.022 -3.533 RESID 10 (D): H 8.790 8.790 8.089 0.701 RESID 11 (P): HA 4.054 4.054 4.865 -0.811 RESID 11 (P): CA 62.749 62.749 62.006 0.743 RESID 11 (P): CB 33.189 33.189 31.903 1.286 RESID 12 (V): N 110.024 110.024 116.289 -6.265 RESID 12 (V): HA 4.447 4.447 4.697 -0.250 RESID 12 (V): H 8.078 8.078 8.189 -0.111 RESID 13 (C): N 120.371 120.371 121.730 -1.359 RESID 13 (C): HA 5.222 5.222 5.414 -0.192 RESID 13 (C): CA 53.837 53.837 56.591 -2.754 RESID 13 (C): CB 38.384 38.384 28.747 9.636 RESID 13 (C): H 8.431 8.431 8.813 -0.382 RESID 14 (G): N 116.333 116.333 114.346 1.987 RESID 14 (G): CA 45.741 45.741 44.296 1.445 RESID 14 (G): H 9.577 9.577 9.334 0.243 RESID 15 (K): N 122.042 122.042 120.687 1.355 RESID 15 (K): HA 4.004 4.004 4.070 -0.066 RESID 15 (K): CA 59.084 59.084 58.658 0.426 RESID 15 (K): CB 32.259 32.259 32.404 -0.145 RESID 15 (K): H 8.838 8.838 8.668 0.170 RESID 16 (D): N 116.512 116.512 117.012 -0.500 RESID 16 (D): HA 4.405 4.405 4.662 -0.257 RESID 16 (D): CB 39.824 39.824 40.030 -0.206 RESID 16 (D): H 8.354 8.354 7.894 0.460 RESID 17 (G): N 108.685 108.685 107.186 1.499 RESID 17 (G): CA 45.730 45.730 45.483 0.247 RESID 17 (G): H 8.215 8.215 8.051 0.164 RESID 18 (K): N 121.419 121.419 119.211 2.208 RESID 18 (K): HA 4.396 4.396 4.678 -0.282 RESID 18 (K): CA 54.813 54.813 53.596 1.217 RESID 18 (K): CB 33.625 33.625 34.638 -1.013 RESID 18 (K): H 7.827 7.827 7.490 0.337 RESID 19 (T): N 121.800 121.800 118.572 3.228 RESID 19 (T): HA 4.843 4.843 5.020 -0.177 RESID 19 (T): CB 69.515 69.515 69.138 0.377 RESID 19 (T): H 8.344 8.344 8.509 -0.165 RESID 20 (Y): N 127.910 127.910 126.222 1.688 RESID 20 (Y): HA 4.508 4.508 4.838 -0.330 RESID 20 (Y): CB 41.681 41.681 40.907 0.774 RESID 20 (Y): H 9.355 9.355 9.115 0.240 RESID 21 (S): N 116.849 116.849 118.468 -1.619 RESID 21 (S): HA 3.804 3.804 4.130 -0.326 RESID 21 (S): CA 61.968 61.968 60.948 1.020 RESID 21 (S): CB 63.517 63.517 63.414 0.103 RESID 21 (S): H 9.035 9.035 8.923 0.112 RESID 22 (N): N 105.634 105.634 116.774 -11.140 RESID 22 (N): HA 4.813 4.813 5.086 -0.273 RESID 22 (N): CB 40.080 40.080 39.704 0.376 RESID 22 (N): H 7.344 7.344 8.122 -0.778 RESID 23 (L): N 118.802 118.802 120.802 -2.000 RESID 23 (L): HA 3.857 3.857 4.148 -0.291 RESID 23 (L): CA 57.560 57.560 57.540 0.020 RESID 23 (L): CB 42.864 42.864 41.715 1.149 RESID 23 (L): H 8.832 8.832 8.415 0.417 RESID 24 (C): N 119.567 119.567 118.695 0.872 RESID 24 (C): HA 4.139 4.139 3.983 0.156 RESID 24 (C): CA 60.622 60.622 62.303 -1.681 RESID 24 (C): CB 35.293 35.293 25.153 10.140 RESID 24 (C): H 8.180 8.180 8.124 0.056 RESID 25 (W): N 120.561 120.561 120.608 -0.047 RESID 25 (W): HA 4.340 4.340 4.357 -0.017 RESID 25 (W): CB 30.325 30.325 29.454 0.871 RESID 25 (W): H 7.587 7.587 8.865 -1.278 RESID 26 (L): N 122.581 122.581 120.861 1.720 RESID 26 (L): HA 2.935 2.935 2.936 -0.001 RESID 26 (L): CA 58.635 58.635 57.339 1.296 RESID 26 (L): CB 41.365 41.365 41.149 0.216 RESID 26 (L): H 7.312 7.312 7.494 -0.182 RESID 27 (N): N 117.645 117.645 117.565 0.080 RESID 27 (N): HA 4.411 4.411 4.302 0.109 RESID 27 (N): CB 37.644 37.644 38.638 -0.994 RESID 27 (N): H 8.444 8.444 8.033 0.411 RESID 28 (E): N 121.101 121.101 118.890 2.211 RESID 28 (E): HA 4.017 4.017 4.140 -0.123 RESID 28 (E): CA 58.804 58.804 58.347 0.457 RESID 28 (E): CB 28.166 28.166 29.083 -0.917 RESID 28 (E): H 8.365 8.365 8.238 0.127 RESID 29 (A): N 120.397 120.397 119.544 0.853 RESID 29 (A): HA 4.335 4.335 4.405 -0.070 RESID 29 (A): CA 52.561 52.561 52.224 0.337 RESID 29 (A): CB 18.678 18.678 19.146 -0.468 RESID 29 (A): H 7.530 7.530 7.775 -0.245 RESID 30 (G): N 106.021 106.021 106.749 -0.728 RESID 30 (G): CA 46.111 46.111 45.327 0.784 RESID 30 (G): H 7.793 7.793 7.701 0.092 RESID 31 (V): N 116.550 116.550 120.564 -4.014 RESID 31 (V): HA 4.066 4.066 4.256 -0.190 RESID 31 (V): CA 60.934 60.934 61.383 -0.449 RESID 31 (V): H 6.611 6.611 7.090 -0.479 RESID 32 (G): N 110.423 110.423 112.076 -1.653 RESID 32 (G): CA 44.572 44.572 44.079 0.493 RESID 32 (G): H 8.551 8.551 8.328 0.223 RESID 33 (L): N 124.291 124.291 121.393 2.898 RESID 33 (L): HA 3.949 3.949 4.221 -0.272 RESID 33 (L): CA 55.823 55.823 55.548 0.275 RESID 33 (L): CB 43.070 43.070 43.943 -0.873 RESID 33 (L): H 8.613 8.613 8.233 0.380 RESID 34 (D): N 126.710 126.710 124.079 2.631 RESID 34 (D): HA 4.789 4.789 4.754 0.035 RESID 34 (D): CB 42.065 42.065 43.631 -1.566 RESID 34 (D): H 9.091 9.091 8.902 0.189 RESID 35 (H): N 106.163 106.163 118.195 -12.032 RESID 35 (H): HA 4.822 4.822 4.863 -0.041 RESID 35 (H): CB 30.351 30.351 32.524 -2.173 RESID 35 (H): H 7.302 7.302 7.891 -0.589 RESID 36 (E): N 120.636 120.636 121.029 -0.393 RESID 36 (E): HA 4.209 4.209 4.135 0.074 RESID 36 (E): CA 57.734 57.734 56.293 1.441 RESID 36 (E): CB 29.241 29.241 30.900 -1.659 RESID 36 (E): H 9.309 9.309 8.746 0.563 RESID 37 (G): N 115.205 115.205 111.108 4.097 RESID 37 (G): CA 44.550 44.550 44.355 0.195 RESID 37 (G): H 8.153 8.153 8.155 -0.002 RESID 38 (E): N 112.146 112.146 118.641 -6.495 RESID 38 (E): HA 3.899 3.899 4.384 -0.485 RESID 38 (E): CA 56.221 56.221 55.941 0.280 RESID 38 (E): CB 29.513 29.513 30.664 -1.151 RESID 38 (E): H 8.099 8.099 8.507 -0.408 RESID 39 (C): N 119.239 119.239 116.943 2.296 RESID 39 (C): HA 4.556 4.556 5.041 -0.485 RESID 39 (C): CB 37.325 37.325 30.592 6.733 RESID 39 (C): H 8.370 8.370 9.066 -0.696 N HA C CA CB H RESID 3 (A): 2.566 -0.008 ----- -0.136 0.188 0.159 RESID 4 (V): 1.695 -0.300 ----- 0.346 0.406 0.157 RESID 5 (C): -1.384 0.039 ----- ----- 8.023 -0.387 RESID 6 (T): -5.678 0.216 ----- ----- ----- 0.355 RESID 7 (T): 2.669 0.297 ----- ----- ----- 0.167 RESID 8 (E): 1.424 -0.122 ----- 1.413 -1.103 0.335 RESID 9 (W): -0.466 0.414 ----- ----- -0.036 0.178 RESID 10 (D): -2.010 -0.089 ----- -0.624 -3.533 0.701 RESID 11 (P): ----- -0.811 ----- 0.743 1.286 ----- RESID 12 (V): -6.265 -0.250 ----- ----- ----- -0.111 RESID 13 (C): -1.359 -0.192 ----- -2.754 9.636 -0.382 RESID 14 (G): 1.987 ----- ----- 1.445 ----- 0.243 RESID 15 (K): 1.355 -0.066 ----- 0.426 -0.145 0.170 RESID 16 (D): -0.500 -0.257 ----- ----- -0.206 0.460 RESID 17 (G): 1.499 ----- ----- 0.247 ----- 0.164 RESID 18 (K): 2.208 -0.282 ----- 1.217 -1.013 0.337 RESID 19 (T): 3.228 -0.177 ----- ----- 0.377 -0.165 RESID 20 (Y): 1.688 -0.330 ----- ----- 0.774 0.240 RESID 21 (S): -1.619 -0.326 ----- 1.020 0.103 0.112 RESID 22 (N): -11.140 -0.273 ----- ----- 0.376 -0.778 RESID 23 (L): -2.000 -0.291 ----- 0.020 1.149 0.417 RESID 24 (C): 0.872 0.156 ----- -1.681 10.140 0.056 RESID 25 (W): -0.047 -0.017 ----- ----- 0.871 -1.278 RESID 26 (L): 1.720 -0.001 ----- 1.296 0.216 -0.182 RESID 27 (N): 0.080 0.109 ----- ----- -0.994 0.411 RESID 28 (E): 2.211 -0.123 ----- 0.457 -0.917 0.127 RESID 29 (A): 0.853 -0.070 ----- 0.337 -0.468 -0.245 RESID 30 (G): -0.728 ----- ----- 0.784 ----- 0.092 RESID 31 (V): -4.014 -0.190 ----- -0.449 ----- -0.479 RESID 32 (G): -1.653 ----- ----- 0.493 ----- 0.223 RESID 33 (L): 2.898 -0.272 ----- 0.275 -0.873 0.380 RESID 34 (D): 2.631 0.035 ----- ----- -1.566 0.189 RESID 35 (H): -12.032 -0.041 ----- ----- -2.173 -0.589 RESID 36 (E): -0.393 0.074 ----- 1.441 -1.659 0.563 RESID 37 (G): 4.097 ----- ----- 0.195 ----- -0.002 RESID 38 (E): -6.495 -0.485 ----- 0.280 -1.151 -0.408 RESID 39 (C): 2.296 -0.485 ----- ----- 6.733 -0.696 DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 37 Average Difference: 0.446 +/- 3.771 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 43 Average Difference: 0.057 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 24 Average Difference: -0.321 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 3.427 ppm Count: 29 Average Difference: -0.800 +/- 3.392 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 37 Average Difference: -0.033 +/- 0.428 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 122.839 4.112 RESID 2 (A): HA 4.301 4.301 4.405 -0.104 RESID 2 (A): CA 52.406 52.406 52.617 -0.211 RESID 2 (A): CB 19.210 19.210 19.519 -0.309 RESID 2 (A): H 8.685 8.685 8.624 0.061 RESID 3 (A): N 124.358 124.358 121.865 2.493 RESID 3 (A): HA 4.269 4.269 4.117 0.152 RESID 3 (A): CA 52.178 52.178 52.321 -0.143 RESID 3 (A): CB 19.345 19.345 17.971 1.374 RESID 3 (A): H 8.328 8.328 7.978 0.350 RESID 4 (V): N 119.842 119.842 119.920 -0.078 RESID 4 (V): HA 3.949 3.949 4.251 -0.302 RESID 4 (V): CA 62.170 62.170 61.679 0.491 RESID 4 (V): CB 32.626 32.626 31.131 1.494 RESID 4 (V): H 8.107 8.107 8.114 -0.007 RESID 5 (C): N 121.502 121.502 120.115 1.387 RESID 5 (C): HA 4.633 4.633 4.727 -0.094 RESID 5 (C): CB 35.325 35.325 29.171 6.154 RESID 5 (C): H 7.666 7.666 8.031 -0.365 RESID 6 (T): N 109.529 109.529 113.565 -4.036 RESID 6 (T): HA 4.674 4.674 4.383 0.291 RESID 6 (T): H 8.411 8.411 8.199 0.212 RESID 7 (T): N 112.520 112.520 110.106 2.414 RESID 7 (T): HA 4.729 4.729 4.257 0.472 RESID 7 (T): H 8.362 8.362 8.286 0.076 RESID 8 (E): N 123.121 123.121 120.814 2.307 RESID 8 (E): HA 4.138 4.138 4.330 -0.192 RESID 8 (E): CA 57.299 57.299 56.180 1.119 RESID 8 (E): CB 29.033 29.033 29.984 -0.951 RESID 8 (E): H 7.885 7.885 7.866 0.019 RESID 9 (W): N 126.973 126.973 126.979 -0.006 RESID 9 (W): HA 4.938 4.938 4.428 0.510 RESID 9 (W): CB 29.305 29.305 29.449 -0.144 RESID 9 (W): H 8.799 8.799 8.332 0.467 RESID 10 (D): N 126.641 126.641 128.910 -2.269 RESID 10 (D): HA 4.656 4.656 4.713 -0.057 RESID 10 (D): CA 50.047 50.047 50.587 -0.541 RESID 10 (D): CB 38.489 38.489 41.801 -3.312 RESID 10 (D): H 8.790 8.790 7.886 0.904 RESID 11 (P): HA 4.054 4.054 4.663 -0.609 RESID 11 (P): CA 62.749 62.749 62.244 0.505 RESID 11 (P): CB 33.189 33.189 31.813 1.376 RESID 12 (V): N 110.024 110.024 114.846 -4.822 RESID 12 (V): HA 4.447 4.447 4.829 -0.382 RESID 12 (V): H 8.078 8.078 8.284 -0.206 RESID 13 (C): N 120.371 120.371 121.413 -1.042 RESID 13 (C): HA 5.222 5.222 5.466 -0.244 RESID 13 (C): CA 53.837 53.837 57.070 -3.233 RESID 13 (C): CB 38.384 38.384 29.409 8.975 RESID 13 (C): H 8.431 8.431 8.818 -0.387 RESID 14 (G): N 116.333 116.333 114.221 2.112 RESID 14 (G): CA 45.741 45.741 44.362 1.379 RESID 14 (G): H 9.577 9.577 9.371 0.206 RESID 15 (K): N 122.042 122.042 119.690 2.352 RESID 15 (K): HA 4.004 4.004 4.271 -0.267 RESID 15 (K): CA 59.084 59.084 58.551 0.533 RESID 15 (K): CB 32.259 32.259 32.499 -0.240 RESID 15 (K): H 8.838 8.838 8.572 0.266 RESID 16 (D): N 116.512 116.512 116.498 0.014 RESID 16 (D): HA 4.405 4.405 4.650 -0.245 RESID 16 (D): CB 39.824 39.824 40.227 -0.403 RESID 16 (D): H 8.354 8.354 8.006 0.348 RESID 17 (G): N 108.685 108.685 106.590 2.095 RESID 17 (G): CA 45.730 45.730 45.477 0.253 RESID 17 (G): H 8.215 8.215 7.934 0.281 RESID 18 (K): N 121.419 121.419 122.103 -0.684 RESID 18 (K): HA 4.396 4.396 4.173 0.223 RESID 18 (K): CA 54.813 54.813 56.254 -1.441 RESID 18 (K): CB 33.625 33.625 32.706 0.919 RESID 18 (K): H 7.827 7.827 7.960 -0.133 RESID 19 (T): N 121.800 121.800 120.222 1.578 RESID 19 (T): HA 4.843 4.843 4.840 0.003 RESID 19 (T): CB 69.515 69.515 69.338 0.177 RESID 19 (T): H 8.344 8.344 8.336 0.008 RESID 20 (Y): N 127.910 127.910 126.570 1.340 RESID 20 (Y): HA 4.508 4.508 4.827 -0.319 RESID 20 (Y): CB 41.681 41.681 41.040 0.641 RESID 20 (Y): H 9.355 9.355 9.171 0.184 RESID 21 (S): N 116.849 116.849 118.002 -1.153 RESID 21 (S): HA 3.804 3.804 4.121 -0.317 RESID 21 (S): CA 61.968 61.968 60.732 1.236 RESID 21 (S): CB 63.517 63.517 63.562 -0.046 RESID 21 (S): H 9.035 9.035 8.914 0.121 RESID 22 (N): N 105.634 105.634 116.376 -10.742 RESID 22 (N): HA 4.813 4.813 4.966 -0.153 RESID 22 (N): CB 40.080 40.080 39.671 0.409 RESID 22 (N): H 7.344 7.344 8.098 -0.754 RESID 23 (L): N 118.802 118.802 120.144 -1.342 RESID 23 (L): HA 3.857 3.857 4.178 -0.321 RESID 23 (L): CA 57.560 57.560 57.433 0.127 RESID 23 (L): CB 42.864 42.864 41.981 0.883 RESID 23 (L): H 8.832 8.832 8.423 0.409 RESID 24 (C): N 119.567 119.567 118.051 1.516 RESID 24 (C): HA 4.139 4.139 4.109 0.030 RESID 24 (C): CA 60.622 60.622 62.655 -2.033 RESID 24 (C): CB 35.293 35.293 25.451 9.841 RESID 24 (C): H 8.180 8.180 8.257 -0.077 RESID 25 (W): N 120.561 120.561 120.478 0.083 RESID 25 (W): HA 4.340 4.340 4.313 0.027 RESID 25 (W): CB 30.325 30.325 29.342 0.983 RESID 25 (W): H 7.587 7.587 8.603 -1.016 RESID 26 (L): N 122.581 122.581 120.781 1.800 RESID 26 (L): HA 2.935 2.935 2.852 0.083 RESID 26 (L): CA 58.635 58.635 57.354 1.281 RESID 26 (L): CB 41.365 41.365 41.128 0.237 RESID 26 (L): H 7.312 7.312 7.425 -0.113 RESID 27 (N): N 117.645 117.645 117.524 0.121 RESID 27 (N): HA 4.411 4.411 4.275 0.136 RESID 27 (N): CB 37.644 37.644 38.800 -1.156 RESID 27 (N): H 8.444 8.444 8.241 0.203 RESID 28 (E): N 121.101 121.101 118.988 2.113 RESID 28 (E): HA 4.017 4.017 4.122 -0.105 RESID 28 (E): CA 58.804 58.804 58.284 0.520 RESID 28 (E): CB 28.166 28.166 29.249 -1.083 RESID 28 (E): H 8.365 8.365 8.230 0.135 RESID 29 (A): N 120.397 120.397 118.992 1.405 RESID 29 (A): HA 4.335 4.335 4.366 -0.031 RESID 29 (A): CA 52.561 52.561 52.137 0.424 RESID 29 (A): CB 18.678 18.678 18.992 -0.315 RESID 29 (A): H 7.530 7.530 7.566 -0.036 RESID 30 (G): N 106.021 106.021 107.802 -1.781 RESID 30 (G): CA 46.111 46.111 45.441 0.670 RESID 30 (G): H 7.793 7.793 7.620 0.173 RESID 31 (V): N 116.550 116.550 120.767 -4.217 RESID 31 (V): HA 4.066 4.066 4.117 -0.051 RESID 31 (V): CA 60.934 60.934 62.569 -1.635 RESID 31 (V): H 6.611 6.611 7.158 -0.547 RESID 32 (G): N 110.423 110.423 113.594 -3.171 RESID 32 (G): CA 44.572 44.572 44.291 0.281 RESID 32 (G): H 8.551 8.551 8.333 0.218 RESID 33 (L): N 124.291 124.291 121.947 2.344 RESID 33 (L): HA 3.949 3.949 4.179 -0.230 RESID 33 (L): CA 55.823 55.823 55.858 -0.035 RESID 33 (L): CB 43.070 43.070 43.734 -0.664 RESID 33 (L): H 8.613 8.613 8.293 0.320 RESID 34 (D): N 126.710 126.710 125.300 1.410 RESID 34 (D): HA 4.789 4.789 4.703 0.086 RESID 34 (D): CB 42.065 42.065 43.292 -1.227 RESID 34 (D): H 9.091 9.091 8.579 0.512 RESID 35 (H): N 106.163 106.163 118.827 -12.664 RESID 35 (H): HA 4.822 4.822 4.918 -0.096 RESID 35 (H): CB 30.351 30.351 31.612 -1.261 RESID 35 (H): H 7.302 7.302 8.181 -0.879 RESID 36 (E): N 120.636 120.636 121.686 -1.050 RESID 36 (E): HA 4.209 4.209 4.239 -0.030 RESID 36 (E): CA 57.734 57.734 56.683 1.051 RESID 36 (E): CB 29.241 29.241 30.062 -0.821 RESID 36 (E): H 9.309 9.309 8.814 0.495 RESID 37 (G): N 115.205 115.205 111.846 3.359 RESID 37 (G): CA 44.550 44.550 44.280 0.270 RESID 37 (G): H 8.153 8.153 7.905 0.248 RESID 38 (E): N 112.146 112.146 118.878 -6.732 RESID 38 (E): HA 3.899 3.899 4.267 -0.368 RESID 38 (E): CA 56.221 56.221 55.279 0.943 RESID 38 (E): CB 29.513 29.513 30.877 -1.363 RESID 38 (E): H 8.099 8.099 8.334 -0.235 RESID 39 (C): N 119.239 119.239 120.069 -0.830 RESID 39 (C): HA 4.556 4.556 4.925 -0.369 RESID 39 (C): CB 37.325 37.325 28.941 8.384 RESID 39 (C): H 8.370 8.370 8.637 -0.267 N HA C CA CB H RESID 3 (A): 2.493 0.152 ----- -0.143 1.374 0.350 RESID 4 (V): -0.078 -0.302 ----- 0.491 1.494 -0.007 RESID 5 (C): 1.387 -0.094 ----- ----- 6.154 -0.365 RESID 6 (T): -4.036 0.291 ----- ----- ----- 0.212 RESID 7 (T): 2.414 0.472 ----- ----- ----- 0.076 RESID 8 (E): 2.307 -0.192 ----- 1.119 -0.951 0.019 RESID 9 (W): -0.006 0.510 ----- ----- -0.144 0.467 RESID 10 (D): -2.269 -0.057 ----- -0.541 -3.312 0.904 RESID 11 (P): ----- -0.609 ----- 0.505 1.376 ----- RESID 12 (V): -4.822 -0.382 ----- ----- ----- -0.206 RESID 13 (C): -1.042 -0.244 ----- -3.233 8.975 -0.387 RESID 14 (G): 2.112 ----- ----- 1.379 ----- 0.206 RESID 15 (K): 2.352 -0.267 ----- 0.533 -0.240 0.266 RESID 16 (D): 0.014 -0.245 ----- ----- -0.403 0.348 RESID 17 (G): 2.095 ----- ----- 0.253 ----- 0.281 RESID 18 (K): -0.684 0.223 ----- -1.441 0.919 -0.133 RESID 19 (T): 1.578 0.003 ----- ----- 0.177 0.008 RESID 20 (Y): 1.340 -0.319 ----- ----- 0.641 0.184 RESID 21 (S): -1.153 -0.317 ----- 1.236 -0.046 0.121 RESID 22 (N): -10.742 -0.153 ----- ----- 0.409 -0.754 RESID 23 (L): -1.342 -0.321 ----- 0.127 0.883 0.409 RESID 24 (C): 1.516 0.030 ----- -2.033 9.841 -0.077 RESID 25 (W): 0.083 0.027 ----- ----- 0.983 -1.016 RESID 26 (L): 1.800 0.083 ----- 1.281 0.237 -0.113 RESID 27 (N): 0.121 0.136 ----- ----- -1.156 0.203 RESID 28 (E): 2.113 -0.105 ----- 0.520 -1.083 0.135 RESID 29 (A): 1.405 -0.031 ----- 0.424 -0.315 -0.036 RESID 30 (G): -1.781 ----- ----- 0.670 ----- 0.173 RESID 31 (V): -4.217 -0.051 ----- -1.635 ----- -0.547 RESID 32 (G): -3.171 ----- ----- 0.281 ----- 0.218 RESID 33 (L): 2.344 -0.230 ----- -0.035 -0.664 0.320 RESID 34 (D): 1.410 0.086 ----- ----- -1.227 0.512 RESID 35 (H): -12.664 -0.096 ----- ----- -1.261 -0.879 RESID 36 (E): -1.050 -0.030 ----- 1.051 -0.821 0.495 RESID 37 (G): 3.359 ----- ----- 0.270 ----- 0.248 RESID 38 (E): -6.732 -0.368 ----- 0.943 -1.363 -0.235 RESID 39 (C): -0.830 -0.369 ----- ----- 8.384 -0.267 DATA CS_STAT_INFO N RMS: 3.635 ppm Count: 37 Average Difference: 0.548 +/- 3.643 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 43 Average Difference: 0.031 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 24 Average Difference: -0.075 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 3.300 ppm Count: 29 Average Difference: -0.985 +/- 3.205 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 37 Average Difference: -0.032 +/- 0.397 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.951 126.951 122.929 4.022 RESID 2 (A): HA 4.301 4.301 5.009 -0.708 RESID 2 (A): CA 52.406 52.406 52.353 0.053 RESID 2 (A): CB 19.210 19.210 19.536 -0.326 RESID 2 (A): H 8.685 8.685 8.841 -0.156 RESID 3 (A): N 124.358 124.358 123.019 1.339 RESID 3 (A): HA 4.269 4.269 4.930 -0.661 RESID 3 (A): CA 52.178 52.178 51.647 0.531 RESID 3 (A): CB 19.345 19.345 20.812 -1.467 RESID 3 (A): H 8.328 8.328 8.171 0.157 RESID 4 (V): N 119.842 119.842 118.716 1.126 RESID 4 (V): HA 3.949 3.949 4.332 -0.383 RESID 4 (V): CA 62.170 62.170 62.569 -0.399 RESID 4 (V): CB 32.626 32.626 32.368 0.258 RESID 4 (V): H 8.107 8.107 8.282 -0.175 RESID 5 (C): N 121.502 121.502 123.006 -1.504 RESID 5 (C): HA 4.633 4.633 4.655 -0.022 RESID 5 (C): CB 35.325 35.325 28.411 6.914 RESID 5 (C): H 7.666 7.666 7.814 -0.148 RESID 6 (T): N 109.529 109.529 119.219 -9.690 RESID 6 (T): HA 4.674 4.674 4.576 0.098 RESID 6 (T): H 8.411 8.411 8.786 -0.375 RESID 7 (T): N 112.520 112.520 110.343 2.177 RESID 7 (T): HA 4.729 4.729 4.396 0.333 RESID 7 (T): H 8.362 8.362 8.202 0.160 RESID 8 (E): N 123.121 123.121 121.420 1.701 RESID 8 (E): HA 4.138 4.138 4.357 -0.219 RESID 8 (E): CA 57.299 57.299 55.841 1.458 RESID 8 (E): CB 29.033 29.033 30.259 -1.226 RESID 8 (E): H 7.885 7.885 7.827 0.058 RESID 9 (W): N 126.973 126.973 127.537 -0.564 RESID 9 (W): HA 4.938 4.938 4.465 0.473 RESID 9 (W): CB 29.305 29.305 29.428 -0.123 RESID 9 (W): H 8.799 8.799 8.624 0.175 RESID 10 (D): N 126.641 126.641 128.817 -2.176 RESID 10 (D): HA 4.656 4.656 4.731 -0.075 RESID 10 (D): CA 50.047 50.047 50.641 -0.594 RESID 10 (D): CB 38.489 38.489 41.966 -3.477 RESID 10 (D): H 8.790 8.790 7.921 0.869 RESID 11 (P): HA 4.054 4.054 4.852 -0.798 RESID 11 (P): CA 62.749 62.749 62.058 0.691 RESID 11 (P): CB 33.189 33.189 32.008 1.181 RESID 12 (V): N 110.024 110.024 114.425 -4.401 RESID 12 (V): HA 4.447 4.447 4.784 -0.337 RESID 12 (V): H 8.078 8.078 8.381 -0.303 RESID 13 (C): N 120.371 120.371 120.232 0.139 RESID 13 (C): HA 5.222 5.222 5.618 -0.396 RESID 13 (C): CA 53.837 53.837 57.805 -3.968 RESID 13 (C): CB 38.384 38.384 30.264 8.120 RESID 13 (C): H 8.431 8.431 8.886 -0.455 RESID 14 (G): N 116.333 116.333 112.504 3.829 RESID 14 (G): CA 45.741 45.741 44.381 1.360 RESID 14 (G): H 9.577 9.577 9.245 0.332 RESID 15 (K): N 122.042 122.042 119.899 2.143 RESID 15 (K): HA 4.004 4.004 4.107 -0.103 RESID 15 (K): CA 59.084 59.084 58.563 0.520 RESID 15 (K): CB 32.259 32.259 32.384 -0.125 RESID 15 (K): H 8.838 8.838 8.347 0.491 RESID 16 (D): N 116.512 116.512 115.887 0.625 RESID 16 (D): HA 4.405 4.405 4.603 -0.198 RESID 16 (D): CB 39.824 39.824 39.783 0.041 RESID 16 (D): H 8.354 8.354 7.957 0.397 RESID 17 (G): N 108.685 108.685 109.011 -0.326 RESID 17 (G): CA 45.730 45.730 45.733 -0.003 RESID 17 (G): H 8.215 8.215 7.991 0.224 RESID 18 (K): N 121.419 121.419 120.418 1.001 RESID 18 (K): HA 4.396 4.396 4.729 -0.333 RESID 18 (K): CA 54.813 54.813 53.719 1.094 RESID 18 (K): CB 33.625 33.625 33.998 -0.373 RESID 18 (K): H 7.827 7.827 8.233 -0.406 RESID 19 (T): N 121.800 121.800 118.940 2.860 RESID 19 (T): HA 4.843 4.843 4.830 0.013 RESID 19 (T): CB 69.515 69.515 69.208 0.307 RESID 19 (T): H 8.344 8.344 8.466 -0.122 RESID 20 (Y): N 127.910 127.910 127.380 0.530 RESID 20 (Y): HA 4.508 4.508 4.860 -0.352 RESID 20 (Y): CB 41.681 41.681 40.857 0.824 RESID 20 (Y): H 9.355 9.355 9.287 0.068 RESID 21 (S): N 116.849 116.849 117.774 -0.925 RESID 21 (S): HA 3.804 3.804 4.124 -0.320 RESID 21 (S): CA 61.968 61.968 61.667 0.301 RESID 21 (S): CB 63.517 63.517 63.774 -0.257 RESID 21 (S): H 9.035 9.035 9.044 -0.009 RESID 22 (N): N 105.634 105.634 115.887 -10.253 RESID 22 (N): HA 4.813 4.813 4.989 -0.176 RESID 22 (N): CB 40.080 40.080 39.789 0.291 RESID 22 (N): H 7.344 7.344 8.222 -0.878 RESID 23 (L): N 118.802 118.802 120.946 -2.144 RESID 23 (L): HA 3.857 3.857 4.086 -0.229 RESID 23 (L): CA 57.560 57.560 57.479 0.081 RESID 23 (L): CB 42.864 42.864 41.895 0.969 RESID 23 (L): H 8.832 8.832 8.587 0.245 RESID 24 (C): N 119.567 119.567 117.528 2.039 RESID 24 (C): HA 4.139 4.139 3.943 0.196 RESID 24 (C): CA 60.622 60.622 62.746 -2.124 RESID 24 (C): CB 35.293 35.293 25.310 9.983 RESID 24 (C): H 8.180 8.180 8.264 -0.084 RESID 25 (W): N 120.561 120.561 119.959 0.602 RESID 25 (W): HA 4.340 4.340 4.592 -0.252 RESID 25 (W): CB 30.325 30.325 29.258 1.067 RESID 25 (W): H 7.587 7.587 7.483 0.104 RESID 26 (L): N 122.581 122.581 121.168 1.413 RESID 26 (L): HA 2.935 2.935 2.825 0.110 RESID 26 (L): CA 58.635 58.635 57.212 1.423 RESID 26 (L): CB 41.365 41.365 41.184 0.180 RESID 26 (L): H 7.312 7.312 7.426 -0.114 RESID 27 (N): N 117.645 117.645 117.278 0.367 RESID 27 (N): HA 4.411 4.411 4.317 0.094 RESID 27 (N): CB 37.644 37.644 38.653 -1.009 RESID 27 (N): H 8.444 8.444 8.337 0.107 RESID 28 (E): N 121.101 121.101 119.515 1.586 RESID 28 (E): HA 4.017 4.017 4.105 -0.088 RESID 28 (E): CA 58.804 58.804 58.471 0.333 RESID 28 (E): CB 28.166 28.166 29.699 -1.533 RESID 28 (E): H 8.365 8.365 7.963 0.402 RESID 29 (A): N 120.397 120.397 119.397 1.000 RESID 29 (A): HA 4.335 4.335 4.378 -0.043 RESID 29 (A): CA 52.561 52.561 52.325 0.236 RESID 29 (A): CB 18.678 18.678 19.091 -0.413 RESID 29 (A): H 7.530 7.530 7.885 -0.355 RESID 30 (G): N 106.021 106.021 106.536 -0.515 RESID 30 (G): CA 46.111 46.111 45.221 0.890 RESID 30 (G): H 7.793 7.793 7.619 0.174 RESID 31 (V): N 116.550 116.550 119.653 -3.103 RESID 31 (V): HA 4.066 4.066 4.237 -0.171 RESID 31 (V): CA 60.934 60.934 61.546 -0.612 RESID 31 (V): H 6.611 6.611 7.240 -0.629 RESID 32 (G): N 110.423 110.423 112.362 -1.939 RESID 32 (G): CA 44.572 44.572 44.100 0.472 RESID 32 (G): H 8.551 8.551 8.355 0.196 RESID 33 (L): N 124.291 124.291 122.086 2.205 RESID 33 (L): HA 3.949 3.949 4.161 -0.212 RESID 33 (L): CA 55.823 55.823 55.696 0.127 RESID 33 (L): CB 43.070 43.070 43.195 -0.125 RESID 33 (L): H 8.613 8.613 8.365 0.248 RESID 34 (D): N 126.710 126.710 125.127 1.583 RESID 34 (D): HA 4.789 4.789 4.631 0.158 RESID 34 (D): CB 42.065 42.065 43.210 -1.145 RESID 34 (D): H 9.091 9.091 8.764 0.327 RESID 35 (H): N 106.163 106.163 118.660 -12.497 RESID 35 (H): HA 4.822 4.822 4.935 -0.113 RESID 35 (H): CB 30.351 30.351 32.168 -1.817 RESID 35 (H): H 7.302 7.302 8.244 -0.942 RESID 36 (E): N 120.636 120.636 120.980 -0.344 RESID 36 (E): HA 4.209 4.209 4.205 0.004 RESID 36 (E): CA 57.734 57.734 56.233 1.501 RESID 36 (E): CB 29.241 29.241 31.021 -1.780 RESID 36 (E): H 9.309 9.309 8.791 0.518 RESID 37 (G): N 115.205 115.205 111.482 3.723 RESID 37 (G): CA 44.550 44.550 44.356 0.194 RESID 37 (G): H 8.153 8.153 8.014 0.139 RESID 38 (E): N 112.146 112.146 119.094 -6.948 RESID 38 (E): HA 3.899 3.899 4.267 -0.368 RESID 38 (E): CA 56.221 56.221 55.921 0.300 RESID 38 (E): CB 29.513 29.513 30.539 -1.026 RESID 38 (E): H 8.099 8.099 8.421 -0.322 RESID 39 (C): N 119.239 119.239 118.897 0.342 RESID 39 (C): HA 4.556 4.556 5.002 -0.446 RESID 39 (C): CB 37.325 37.325 30.183 7.142 RESID 39 (C): H 8.370 8.370 9.025 -0.655 N HA C CA CB H RESID 3 (A): 1.339 -0.661 ----- 0.531 -1.467 0.157 RESID 4 (V): 1.126 -0.383 ----- -0.399 0.258 -0.175 RESID 5 (C): -1.504 -0.022 ----- ----- 6.914 -0.148 RESID 6 (T): -9.690 0.098 ----- ----- ----- -0.375 RESID 7 (T): 2.177 0.333 ----- ----- ----- 0.160 RESID 8 (E): 1.701 -0.219 ----- 1.458 -1.226 0.058 RESID 9 (W): -0.564 0.473 ----- ----- -0.123 0.175 RESID 10 (D): -2.176 -0.075 ----- -0.594 -3.477 0.869 RESID 11 (P): ----- -0.798 ----- 0.691 1.181 ----- RESID 12 (V): -4.401 -0.337 ----- ----- ----- -0.303 RESID 13 (C): 0.139 -0.396 ----- -3.968 8.120 -0.455 RESID 14 (G): 3.829 ----- ----- 1.360 ----- 0.332 RESID 15 (K): 2.143 -0.103 ----- 0.520 -0.125 0.491 RESID 16 (D): 0.625 -0.198 ----- ----- 0.041 0.397 RESID 17 (G): -0.326 ----- ----- -0.003 ----- 0.224 RESID 18 (K): 1.001 -0.333 ----- 1.094 -0.373 -0.406 RESID 19 (T): 2.860 0.013 ----- ----- 0.307 -0.122 RESID 20 (Y): 0.530 -0.352 ----- ----- 0.824 0.068 RESID 21 (S): -0.925 -0.320 ----- 0.301 -0.257 -0.009 RESID 22 (N): -10.253 -0.176 ----- ----- 0.291 -0.878 RESID 23 (L): -2.144 -0.229 ----- 0.081 0.969 0.245 RESID 24 (C): 2.039 0.196 ----- -2.124 9.983 -0.084 RESID 25 (W): 0.602 -0.252 ----- ----- 1.067 0.104 RESID 26 (L): 1.413 0.110 ----- 1.423 0.180 -0.114 RESID 27 (N): 0.367 0.094 ----- ----- -1.009 0.107 RESID 28 (E): 1.586 -0.088 ----- 0.333 -1.533 0.402 RESID 29 (A): 1.000 -0.043 ----- 0.236 -0.413 -0.355 RESID 30 (G): -0.515 ----- ----- 0.890 ----- 0.174 RESID 31 (V): -3.103 -0.171 ----- -0.612 ----- -0.629 RESID 32 (G): -1.939 ----- ----- 0.472 ----- 0.196 RESID 33 (L): 2.205 -0.212 ----- 0.127 -0.125 0.248 RESID 34 (D): 1.583 0.158 ----- ----- -1.145 0.327 RESID 35 (H): -12.497 -0.113 ----- ----- -1.817 -0.942 RESID 36 (E): -0.344 0.004 ----- 1.501 -1.780 0.518 RESID 37 (G): 3.723 ----- ----- 0.194 ----- 0.139 RESID 38 (E): -6.948 -0.368 ----- 0.300 -1.026 -0.322 RESID 39 (C): 0.342 -0.446 ----- ----- 7.142 -0.655 DATA CS_STAT_INFO N RMS: 3.810 ppm Count: 37 Average Difference: 0.567 +/- 3.819 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 43 Average Difference: 0.095 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 24 Average Difference: -0.161 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 3.202 ppm Count: 29 Average Difference: -0.726 +/- 3.174 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 37 Average Difference: 0.020 +/- 0.394 ppm