For BMRB entry 18784: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.654 0.347 RESID 3 (C): CA 52.412 52.412 56.967 -4.555 RESID 3 (C): CB 42.621 42.621 27.357 15.264 RESID 3 (C): H 7.856 7.856 8.356 -0.500 RESID 4 (P): HA 4.509 4.509 4.476 0.033 RESID 4 (P): CA 63.067 63.067 62.858 0.209 RESID 4 (P): CB 32.809 32.809 32.838 -0.029 RESID 5 (G): CA 42.323 42.323 43.527 -1.204 RESID 5 (G): H 7.965 7.965 7.919 0.046 RESID 6 (E): HA 3.696 3.696 4.068 -0.372 RESID 6 (E): CA 57.573 57.573 57.014 0.559 RESID 6 (E): CB 28.487 28.487 29.689 -1.202 RESID 6 (E): H 8.365 8.365 8.259 0.106 RESID 7 (G): CA 45.656 45.656 44.883 0.773 RESID 7 (G): H 9.294 9.294 8.636 0.658 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.921 0.938 RESID 8 (E): CB 30.739 30.739 32.734 -1.995 RESID 8 (E): H 7.948 7.948 7.923 0.025 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 55.954 0.939 RESID 9 (Q): CB 34.791 34.791 29.522 5.269 RESID 9 (Q): H 8.483 8.483 8.482 0.001 RESID 10 (C): HA 5.148 5.148 5.415 -0.267 RESID 10 (C): CA 53.615 53.615 55.408 -1.793 RESID 10 (C): CB 51.227 51.227 28.921 22.306 RESID 10 (C): H 8.509 8.509 9.072 -0.563 RESID 11 (D): HA 5.233 5.233 4.742 0.491 RESID 11 (D): CA 52.552 52.552 52.358 0.193 RESID 11 (D): CB 41.485 41.485 42.769 -1.284 RESID 11 (D): H 7.738 7.738 8.531 -0.793 RESID 12 (V): HA 3.674 3.674 4.106 -0.432 RESID 12 (V): CA 65.617 65.617 63.354 2.263 RESID 12 (V): CB 32.012 32.012 31.010 1.002 RESID 12 (V): H 8.595 8.595 8.001 0.594 RESID 13 (E): HA 4.262 4.262 4.330 -0.068 RESID 13 (E): CA 59.667 59.667 58.447 1.220 RESID 13 (E): CB 28.487 28.487 30.972 -2.485 RESID 13 (E): H 7.937 7.937 7.838 0.099 RESID 14 (F): HA 4.769 4.769 4.663 0.106 RESID 14 (F): CA 59.139 59.139 58.345 0.794 RESID 14 (F): CB 42.714 42.714 41.600 1.114 RESID 15 (N): HA 5.216 5.216 5.184 0.032 RESID 15 (N): CA 51.599 51.599 50.464 1.135 RESID 15 (N): CB 39.111 39.111 40.125 -1.014 RESID 15 (N): H 8.602 8.602 8.721 -0.119 RESID 16 (P): HA 4.156 4.156 4.814 -0.658 RESID 16 (P): CA 63.043 63.043 61.618 1.425 RESID 16 (P): CB 28.481 28.481 33.405 -4.924 RESID 17 (C): HA 4.410 4.410 4.536 -0.126 RESID 17 (C): CA 56.207 56.207 59.174 -2.967 RESID 17 (C): CB 43.242 43.242 25.495 17.747 RESID 17 (C): H 7.125 7.125 8.213 -1.088 RESID 18 (C): HA 4.761 4.761 4.550 0.211 RESID 18 (C): CA 52.558 52.558 59.421 -6.863 RESID 18 (C): CB 38.522 38.522 25.265 13.258 RESID 18 (C): H 8.830 8.830 8.869 -0.039 RESID 19 (P): HA 4.908 4.908 4.644 0.264 RESID 19 (P): CA 61.689 61.689 61.639 0.050 RESID 19 (P): CB 30.949 30.949 30.754 0.195 RESID 20 (P): HA 4.782 4.782 4.384 0.398 RESID 20 (P): CA 63.893 63.893 63.524 0.369 RESID 20 (P): CB 31.562 31.562 29.685 1.877 RESID 21 (L): HA 4.374 4.374 5.042 -0.668 RESID 21 (L): CA 56.680 56.680 52.928 3.752 RESID 21 (L): CB 41.891 41.891 45.534 -3.643 RESID 21 (L): H 8.825 8.825 8.363 0.462 RESID 22 (T): HA 4.507 4.507 4.658 -0.151 RESID 22 (T): CA 61.221 61.221 59.920 1.301 RESID 22 (T): CB 71.220 71.220 70.956 0.264 RESID 22 (T): H 8.833 8.833 9.080 -0.247 RESID 23 (C): HA 4.691 4.691 5.348 -0.657 RESID 23 (C): CA 55.375 55.375 57.587 -2.212 RESID 23 (C): CB 40.173 40.173 26.482 13.691 RESID 23 (C): H 7.992 7.992 8.842 -0.850 RESID 24 (I): HA 4.650 4.650 4.665 -0.015 RESID 24 (I): CA 57.579 57.579 58.720 -1.141 RESID 24 (I): CB 41.096 41.096 40.963 0.133 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.367 0.224 RESID 25 (P): CA 64.645 64.645 63.999 0.646 RESID 25 (P): CB 34.342 34.342 32.457 1.885 RESID 26 (G): CA 47.367 47.367 45.098 2.269 RESID 26 (G): H 7.882 7.882 8.158 -0.276 RESID 27 (D): HA 5.087 5.087 4.861 0.226 RESID 27 (D): CA 51.059 51.059 52.659 -1.600 RESID 27 (D): CB 38.844 38.844 41.476 -2.632 RESID 27 (D): H 7.730 7.730 7.844 -0.114 RESID 28 (P): HA 4.293 4.293 4.457 -0.164 RESID 28 (P): CA 63.747 63.747 63.421 0.326 RESID 28 (P): CB 34.603 34.603 32.153 2.450 RESID 29 (Y): HA 5.436 5.436 4.645 0.791 RESID 29 (Y): CA 57.706 57.706 58.508 -0.802 RESID 29 (Y): CB 40.794 40.794 40.243 0.551 RESID 29 (Y): H 7.422 7.422 7.891 -0.469 RESID 30 (G): CA 47.246 47.246 44.675 2.571 RESID 30 (G): H 8.457 8.457 8.996 -0.539 RESID 31 (I): HA 4.790 4.790 5.133 -0.343 RESID 31 (I): CA 59.121 59.121 57.336 1.785 RESID 31 (I): CB 41.503 41.503 42.040 -0.537 RESID 31 (I): H 8.636 8.636 8.295 0.341 RESID 32 (C): HA 5.183 5.183 5.312 -0.129 RESID 32 (C): CA 55.648 55.648 58.589 -2.941 RESID 32 (C): CB 41.925 41.925 25.432 16.493 RESID 32 (C): H 8.187 8.187 8.595 -0.408 RESID 33 (Y): HA 4.954 4.954 4.728 0.226 RESID 33 (Y): CA 57.646 57.646 57.015 0.631 RESID 33 (Y): CB 43.476 43.476 42.088 1.388 RESID 33 (Y): H 9.324 9.324 9.311 0.013 RESID 34 (I): HA 4.393 4.393 4.363 0.030 RESID 34 (I): CA 61.003 61.003 60.779 0.224 RESID 34 (I): CB 39.718 39.718 39.195 0.523 RESID 34 (I): H 8.078 8.078 8.621 -0.543 N HA C CA CB H RESID 4 (P): ----- 0.033 ----- 0.209 -0.029 ----- RESID 5 (G): ----- ----- ----- -1.204 ----- 0.046 RESID 6 (E): ----- -0.372 ----- 0.559 -1.202 0.106 RESID 7 (G): ----- ----- ----- 0.773 ----- 0.658 RESID 8 (E): ----- 0.060 ----- 0.938 -1.995 0.025 RESID 9 (Q): ----- 0.074 ----- 0.939 5.269 0.001 RESID 10 (C): ----- -0.267 ----- -1.793 22.306 -0.563 RESID 11 (D): ----- 0.491 ----- 0.193 -1.284 -0.793 RESID 12 (V): ----- -0.432 ----- 2.263 1.002 0.594 RESID 13 (E): ----- -0.068 ----- 1.220 -2.485 0.099 RESID 14 (F): ----- 0.106 ----- 0.794 1.114 ----- RESID 15 (N): ----- 0.032 ----- 1.135 -1.014 -0.119 RESID 16 (P): ----- -0.658 ----- 1.425 -4.924 ----- RESID 17 (C): ----- -0.126 ----- -2.967 17.747 -1.088 RESID 18 (C): ----- 0.211 ----- -6.863 13.258 -0.039 RESID 19 (P): ----- 0.264 ----- 0.050 0.195 ----- RESID 20 (P): ----- 0.398 ----- 0.369 1.877 ----- RESID 21 (L): ----- -0.668 ----- 3.752 -3.643 0.462 RESID 22 (T): ----- -0.151 ----- 1.301 0.264 -0.247 RESID 23 (C): ----- -0.657 ----- -2.212 13.691 -0.850 RESID 24 (I): ----- -0.015 ----- -1.141 0.133 -0.492 RESID 25 (P): ----- 0.224 ----- 0.646 1.885 ----- RESID 26 (G): ----- ----- ----- 2.269 ----- -0.276 RESID 27 (D): ----- 0.226 ----- -1.600 -2.632 -0.114 RESID 28 (P): ----- -0.164 ----- 0.326 2.450 ----- RESID 29 (Y): ----- 0.791 ----- -0.802 0.551 -0.469 RESID 30 (G): ----- ----- ----- 2.571 ----- -0.539 RESID 31 (I): ----- -0.343 ----- 1.785 -0.537 0.341 RESID 32 (C): ----- -0.129 ----- -2.941 16.493 -0.408 RESID 33 (Y): ----- 0.226 ----- 0.631 1.388 0.013 RESID 34 (I): ----- 0.030 ----- 0.224 0.523 -0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 36 Average Difference: 0.062 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 32 Average Difference: 0.053 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 7.985 ppm Count: 28 Average Difference: -3.417 +/- 7.350 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 25 Average Difference: 0.188 +/- 0.444 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.654 0.347 RESID 3 (C): CA 52.412 52.412 56.964 -4.552 RESID 3 (C): CB 42.621 42.621 27.355 15.266 RESID 3 (C): H 7.856 7.856 8.356 -0.500 RESID 4 (P): HA 4.509 4.509 4.476 0.033 RESID 4 (P): CA 63.067 63.067 62.859 0.208 RESID 4 (P): CB 32.809 32.809 32.838 -0.029 RESID 5 (G): CA 42.323 42.323 43.528 -1.204 RESID 5 (G): H 7.965 7.965 7.920 0.045 RESID 6 (E): HA 3.696 3.696 4.069 -0.373 RESID 6 (E): CA 57.573 57.573 57.011 0.562 RESID 6 (E): CB 28.487 28.487 29.688 -1.201 RESID 6 (E): H 8.365 8.365 8.259 0.106 RESID 7 (G): CA 45.656 45.656 44.882 0.774 RESID 7 (G): H 9.294 9.294 8.636 0.658 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.921 0.938 RESID 8 (E): CB 30.739 30.739 32.735 -1.996 RESID 8 (E): H 7.948 7.948 7.923 0.025 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 55.956 0.937 RESID 9 (Q): CB 34.791 34.791 29.518 5.272 RESID 9 (Q): H 8.483 8.483 8.482 0.001 RESID 10 (C): HA 5.148 5.148 5.414 -0.266 RESID 10 (C): CA 53.615 53.615 55.407 -1.792 RESID 10 (C): CB 51.227 51.227 28.920 22.307 RESID 10 (C): H 8.509 8.509 9.071 -0.562 RESID 11 (D): HA 5.233 5.233 4.774 0.459 RESID 11 (D): CA 52.552 52.552 52.207 0.345 RESID 11 (D): CB 41.485 41.485 42.606 -1.121 RESID 11 (D): H 7.738 7.738 8.516 -0.778 RESID 12 (V): HA 3.674 3.674 4.126 -0.452 RESID 12 (V): CA 65.617 65.617 63.553 2.064 RESID 12 (V): CB 32.012 32.012 31.100 0.912 RESID 12 (V): H 8.595 8.595 8.017 0.578 RESID 13 (E): HA 4.262 4.262 4.316 -0.054 RESID 13 (E): CA 59.667 59.667 58.384 1.283 RESID 13 (E): CB 28.487 28.487 31.074 -2.587 RESID 13 (E): H 7.937 7.937 7.861 0.076 RESID 14 (F): HA 4.769 4.769 4.662 0.107 RESID 14 (F): CA 59.139 59.139 58.347 0.792 RESID 14 (F): CB 42.714 42.714 41.603 1.111 RESID 15 (N): HA 5.216 5.216 5.184 0.032 RESID 15 (N): CA 51.599 51.599 50.462 1.137 RESID 15 (N): CB 39.111 39.111 40.123 -1.012 RESID 15 (N): H 8.602 8.602 8.718 -0.116 RESID 16 (P): HA 4.156 4.156 4.814 -0.658 RESID 16 (P): CA 63.043 63.043 61.619 1.424 RESID 16 (P): CB 28.481 28.481 33.405 -4.924 RESID 17 (C): HA 4.410 4.410 4.535 -0.125 RESID 17 (C): CA 56.207 56.207 59.179 -2.972 RESID 17 (C): CB 43.242 43.242 25.491 17.751 RESID 17 (C): H 7.125 7.125 8.213 -1.088 RESID 18 (C): HA 4.761 4.761 4.550 0.211 RESID 18 (C): CA 52.558 52.558 59.418 -6.860 RESID 18 (C): CB 38.522 38.522 25.265 13.257 RESID 18 (C): H 8.830 8.830 8.869 -0.039 RESID 19 (P): HA 4.908 4.908 4.644 0.264 RESID 19 (P): CA 61.689 61.689 61.639 0.050 RESID 19 (P): CB 30.949 30.949 30.753 0.196 RESID 20 (P): HA 4.782 4.782 4.383 0.399 RESID 20 (P): CA 63.893 63.893 63.525 0.368 RESID 20 (P): CB 31.562 31.562 29.685 1.877 RESID 21 (L): HA 4.374 4.374 5.067 -0.693 RESID 21 (L): CA 56.680 56.680 52.977 3.703 RESID 21 (L): CB 41.891 41.891 45.348 -3.457 RESID 21 (L): H 8.825 8.825 8.367 0.458 RESID 22 (T): HA 4.507 4.507 4.649 -0.142 RESID 22 (T): CA 61.221 61.221 59.959 1.262 RESID 22 (T): CB 71.220 71.220 71.451 -0.231 RESID 22 (T): H 8.833 8.833 9.119 -0.286 RESID 23 (C): HA 4.691 4.691 5.324 -0.633 RESID 23 (C): CA 55.375 55.375 57.707 -2.332 RESID 23 (C): CB 40.173 40.173 26.650 13.523 RESID 23 (C): H 7.992 7.992 8.817 -0.825 RESID 24 (I): HA 4.650 4.650 4.665 -0.015 RESID 24 (I): CA 57.579 57.579 58.718 -1.139 RESID 24 (I): CB 41.096 41.096 40.956 0.140 RESID 24 (I): H 8.831 8.831 9.324 -0.493 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.996 0.649 RESID 25 (P): CB 34.342 34.342 32.457 1.885 RESID 26 (G): CA 47.367 47.367 45.170 2.197 RESID 26 (G): H 7.882 7.882 8.221 -0.339 RESID 27 (D): HA 5.087 5.087 4.883 0.204 RESID 27 (D): CA 51.059 51.059 52.690 -1.631 RESID 27 (D): CB 38.844 38.844 41.240 -2.396 RESID 27 (D): H 7.730 7.730 7.801 -0.071 RESID 28 (P): HA 4.293 4.293 4.419 -0.126 RESID 28 (P): CA 63.747 63.747 63.100 0.647 RESID 28 (P): CB 34.603 34.603 32.207 2.396 RESID 29 (Y): HA 5.436 5.436 4.643 0.793 RESID 29 (Y): CA 57.706 57.706 58.515 -0.809 RESID 29 (Y): CB 40.794 40.794 40.231 0.563 RESID 29 (Y): H 7.422 7.422 7.891 -0.469 RESID 30 (G): CA 47.246 47.246 44.675 2.571 RESID 30 (G): H 8.457 8.457 8.996 -0.539 RESID 31 (I): HA 4.790 4.790 5.132 -0.342 RESID 31 (I): CA 59.121 59.121 57.333 1.788 RESID 31 (I): CB 41.503 41.503 42.034 -0.531 RESID 31 (I): H 8.636 8.636 8.293 0.343 RESID 32 (C): HA 5.183 5.183 5.314 -0.131 RESID 32 (C): CA 55.648 55.648 58.587 -2.939 RESID 32 (C): CB 41.925 41.925 25.432 16.493 RESID 32 (C): H 8.187 8.187 8.595 -0.408 RESID 33 (Y): HA 4.954 4.954 4.728 0.226 RESID 33 (Y): CA 57.646 57.646 57.017 0.629 RESID 33 (Y): CB 43.476 43.476 42.091 1.385 RESID 33 (Y): H 9.324 9.324 9.310 0.014 RESID 34 (I): HA 4.393 4.393 4.363 0.030 RESID 34 (I): CA 61.003 61.003 60.777 0.226 RESID 34 (I): CB 39.718 39.718 39.195 0.523 RESID 34 (I): H 8.078 8.078 8.621 -0.543 N HA C CA CB H RESID 4 (P): ----- 0.033 ----- 0.208 -0.029 ----- RESID 5 (G): ----- ----- ----- -1.204 ----- 0.045 RESID 6 (E): ----- -0.373 ----- 0.562 -1.201 0.106 RESID 7 (G): ----- ----- ----- 0.774 ----- 0.658 RESID 8 (E): ----- 0.060 ----- 0.938 -1.996 0.025 RESID 9 (Q): ----- 0.074 ----- 0.937 5.272 0.001 RESID 10 (C): ----- -0.266 ----- -1.792 22.307 -0.562 RESID 11 (D): ----- 0.459 ----- 0.345 -1.121 -0.778 RESID 12 (V): ----- -0.452 ----- 2.064 0.912 0.578 RESID 13 (E): ----- -0.054 ----- 1.283 -2.587 0.076 RESID 14 (F): ----- 0.107 ----- 0.792 1.111 ----- RESID 15 (N): ----- 0.032 ----- 1.137 -1.012 -0.116 RESID 16 (P): ----- -0.658 ----- 1.424 -4.924 ----- RESID 17 (C): ----- -0.125 ----- -2.972 17.751 -1.088 RESID 18 (C): ----- 0.211 ----- -6.860 13.257 -0.039 RESID 19 (P): ----- 0.264 ----- 0.050 0.196 ----- RESID 20 (P): ----- 0.399 ----- 0.368 1.877 ----- RESID 21 (L): ----- -0.693 ----- 3.703 -3.457 0.458 RESID 22 (T): ----- -0.142 ----- 1.262 -0.231 -0.286 RESID 23 (C): ----- -0.633 ----- -2.332 13.523 -0.825 RESID 24 (I): ----- -0.015 ----- -1.139 0.140 -0.493 RESID 25 (P): ----- 0.223 ----- 0.649 1.885 ----- RESID 26 (G): ----- ----- ----- 2.197 ----- -0.339 RESID 27 (D): ----- 0.204 ----- -1.631 -2.396 -0.071 RESID 28 (P): ----- -0.126 ----- 0.647 2.396 ----- RESID 29 (Y): ----- 0.793 ----- -0.809 0.563 -0.469 RESID 30 (G): ----- ----- ----- 2.571 ----- -0.539 RESID 31 (I): ----- -0.342 ----- 1.788 -0.531 0.343 RESID 32 (C): ----- -0.131 ----- -2.939 16.493 -0.408 RESID 33 (Y): ----- 0.226 ----- 0.629 1.385 0.014 RESID 34 (I): ----- 0.030 ----- 0.226 0.523 -0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 36 Average Difference: 0.061 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.121 ppm Count: 32 Average Difference: 0.052 +/- 2.155 ppm DATA CS_STAT_INFO CB RMS: 7.969 ppm Count: 28 Average Difference: -3.406 +/- 7.337 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 25 Average Difference: 0.190 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.635 0.366 RESID 3 (C): CA 52.412 52.412 57.019 -4.607 RESID 3 (C): CB 42.621 42.621 27.270 15.351 RESID 3 (C): H 7.856 7.856 8.341 -0.485 RESID 4 (P): HA 4.509 4.509 4.478 0.031 RESID 4 (P): CA 63.067 63.067 62.891 0.176 RESID 4 (P): CB 32.809 32.809 32.925 -0.116 RESID 5 (G): CA 42.323 42.323 43.662 -1.339 RESID 5 (G): H 7.965 7.965 8.140 -0.175 RESID 6 (E): HA 3.696 3.696 4.039 -0.343 RESID 6 (E): CA 57.573 57.573 57.287 0.286 RESID 6 (E): CB 28.487 28.487 29.552 -1.065 RESID 6 (E): H 8.365 8.365 8.309 0.056 RESID 7 (G): CA 45.656 45.656 44.666 0.990 RESID 7 (G): H 9.294 9.294 8.669 0.625 RESID 8 (E): HA 4.543 4.543 4.450 0.093 RESID 8 (E): CA 54.859 54.859 54.517 0.342 RESID 8 (E): CB 30.739 30.739 31.564 -0.825 RESID 8 (E): H 7.948 7.948 7.569 0.379 RESID 9 (Q): HA 4.800 4.800 4.648 0.152 RESID 9 (Q): CA 56.893 56.893 56.031 0.862 RESID 9 (Q): CB 34.791 34.791 29.819 4.973 RESID 9 (Q): H 8.483 8.483 8.472 0.011 RESID 10 (C): HA 5.148 5.148 5.408 -0.260 RESID 10 (C): CA 53.615 53.615 55.507 -1.892 RESID 10 (C): CB 51.227 51.227 29.132 22.095 RESID 10 (C): H 8.509 8.509 9.081 -0.572 RESID 11 (D): HA 5.233 5.233 4.744 0.489 RESID 11 (D): CA 52.552 52.552 52.108 0.444 RESID 11 (D): CB 41.485 41.485 42.739 -1.254 RESID 11 (D): H 7.738 7.738 8.577 -0.839 RESID 12 (V): HA 3.674 3.674 4.147 -0.473 RESID 12 (V): CA 65.617 65.617 63.158 2.459 RESID 12 (V): CB 32.012 32.012 30.375 1.637 RESID 12 (V): H 8.595 8.595 8.064 0.531 RESID 13 (E): HA 4.262 4.262 4.310 -0.048 RESID 13 (E): CA 59.667 59.667 58.343 1.325 RESID 13 (E): CB 28.487 28.487 31.115 -2.628 RESID 13 (E): H 7.937 7.937 7.818 0.119 RESID 14 (F): HA 4.769 4.769 4.660 0.109 RESID 14 (F): CA 59.139 59.139 58.357 0.782 RESID 14 (F): CB 42.714 42.714 41.601 1.113 RESID 15 (N): HA 5.216 5.216 5.188 0.028 RESID 15 (N): CA 51.599 51.599 50.450 1.149 RESID 15 (N): CB 39.111 39.111 40.136 -1.025 RESID 15 (N): H 8.602 8.602 8.702 -0.100 RESID 16 (P): HA 4.156 4.156 4.815 -0.659 RESID 16 (P): CA 63.043 63.043 61.637 1.406 RESID 16 (P): CB 28.481 28.481 33.378 -4.897 RESID 17 (C): HA 4.410 4.410 4.524 -0.114 RESID 17 (C): CA 56.207 56.207 59.216 -3.009 RESID 17 (C): CB 43.242 43.242 25.461 17.781 RESID 17 (C): H 7.125 7.125 8.218 -1.093 RESID 18 (C): HA 4.761 4.761 4.554 0.207 RESID 18 (C): CA 52.558 52.558 59.415 -6.857 RESID 18 (C): CB 38.522 38.522 25.281 13.241 RESID 18 (C): H 8.830 8.830 8.865 -0.035 RESID 19 (P): HA 4.908 4.908 4.648 0.260 RESID 19 (P): CA 61.689 61.689 61.630 0.058 RESID 19 (P): CB 30.949 30.949 30.749 0.200 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.526 0.367 RESID 20 (P): CB 31.562 31.562 29.681 1.881 RESID 21 (L): HA 4.374 4.374 5.037 -0.663 RESID 21 (L): CA 56.680 56.680 52.940 3.740 RESID 21 (L): CB 41.891 41.891 45.545 -3.654 RESID 21 (L): H 8.825 8.825 8.364 0.461 RESID 22 (T): HA 4.507 4.507 4.657 -0.150 RESID 22 (T): CA 61.221 61.221 59.915 1.306 RESID 22 (T): CB 71.220 71.220 70.963 0.257 RESID 22 (T): H 8.833 8.833 9.086 -0.253 RESID 23 (C): HA 4.691 4.691 5.328 -0.637 RESID 23 (C): CA 55.375 55.375 57.617 -2.242 RESID 23 (C): CB 40.173 40.173 26.471 13.702 RESID 23 (C): H 7.992 7.992 8.841 -0.849 RESID 24 (I): HA 4.650 4.650 4.663 -0.013 RESID 24 (I): CA 57.579 57.579 58.736 -1.157 RESID 24 (I): CB 41.096 41.096 40.967 0.129 RESID 24 (I): H 8.831 8.831 9.327 -0.496 RESID 25 (P): HA 4.591 4.591 4.369 0.222 RESID 25 (P): CA 64.645 64.645 63.995 0.650 RESID 25 (P): CB 34.342 34.342 32.466 1.876 RESID 26 (G): CA 47.367 47.367 45.088 2.279 RESID 26 (G): H 7.882 7.882 8.156 -0.274 RESID 27 (D): HA 5.087 5.087 4.862 0.225 RESID 27 (D): CA 51.059 51.059 52.659 -1.600 RESID 27 (D): CB 38.844 38.844 41.472 -2.628 RESID 27 (D): H 7.730 7.730 7.846 -0.116 RESID 28 (P): HA 4.293 4.293 4.457 -0.164 RESID 28 (P): CA 63.747 63.747 63.422 0.325 RESID 28 (P): CB 34.603 34.603 32.151 2.452 RESID 29 (Y): HA 5.436 5.436 4.543 0.893 RESID 29 (Y): CA 57.706 57.706 58.543 -0.837 RESID 29 (Y): CB 40.794 40.794 40.214 0.580 RESID 29 (Y): H 7.422 7.422 7.890 -0.468 RESID 30 (G): CA 47.246 47.246 44.673 2.573 RESID 30 (G): H 8.457 8.457 9.028 -0.571 RESID 31 (I): HA 4.790 4.790 4.979 -0.189 RESID 31 (I): CA 59.121 59.121 57.398 1.723 RESID 31 (I): CB 41.503 41.503 41.983 -0.479 RESID 31 (I): H 8.636 8.636 8.304 0.332 RESID 32 (C): HA 5.183 5.183 5.308 -0.125 RESID 32 (C): CA 55.648 55.648 58.603 -2.955 RESID 32 (C): CB 41.925 41.925 25.433 16.491 RESID 32 (C): H 8.187 8.187 8.619 -0.432 RESID 33 (Y): HA 4.954 4.954 4.726 0.228 RESID 33 (Y): CA 57.646 57.646 57.029 0.617 RESID 33 (Y): CB 43.476 43.476 42.056 1.420 RESID 33 (Y): H 9.324 9.324 9.311 0.013 RESID 34 (I): HA 4.393 4.393 4.360 0.033 RESID 34 (I): CA 61.003 61.003 60.811 0.192 RESID 34 (I): CB 39.718 39.718 39.177 0.541 RESID 34 (I): H 8.078 8.078 8.624 -0.546 N HA C CA CB H RESID 4 (P): ----- 0.031 ----- 0.176 -0.116 ----- RESID 5 (G): ----- ----- ----- -1.339 ----- -0.175 RESID 6 (E): ----- -0.343 ----- 0.286 -1.065 0.056 RESID 7 (G): ----- ----- ----- 0.990 ----- 0.625 RESID 8 (E): ----- 0.093 ----- 0.342 -0.825 0.379 RESID 9 (Q): ----- 0.152 ----- 0.862 4.973 0.011 RESID 10 (C): ----- -0.260 ----- -1.892 22.095 -0.572 RESID 11 (D): ----- 0.489 ----- 0.444 -1.254 -0.839 RESID 12 (V): ----- -0.473 ----- 2.459 1.637 0.531 RESID 13 (E): ----- -0.048 ----- 1.325 -2.628 0.119 RESID 14 (F): ----- 0.109 ----- 0.782 1.113 ----- RESID 15 (N): ----- 0.028 ----- 1.149 -1.025 -0.100 RESID 16 (P): ----- -0.659 ----- 1.406 -4.897 ----- RESID 17 (C): ----- -0.114 ----- -3.009 17.781 -1.093 RESID 18 (C): ----- 0.207 ----- -6.857 13.241 -0.035 RESID 19 (P): ----- 0.260 ----- 0.058 0.200 ----- RESID 20 (P): ----- 0.397 ----- 0.367 1.881 ----- RESID 21 (L): ----- -0.663 ----- 3.740 -3.654 0.461 RESID 22 (T): ----- -0.150 ----- 1.306 0.257 -0.253 RESID 23 (C): ----- -0.637 ----- -2.242 13.702 -0.849 RESID 24 (I): ----- -0.013 ----- -1.157 0.129 -0.496 RESID 25 (P): ----- 0.222 ----- 0.650 1.876 ----- RESID 26 (G): ----- ----- ----- 2.279 ----- -0.274 RESID 27 (D): ----- 0.225 ----- -1.600 -2.628 -0.116 RESID 28 (P): ----- -0.164 ----- 0.325 2.452 ----- RESID 29 (Y): ----- 0.893 ----- -0.837 0.580 -0.468 RESID 30 (G): ----- ----- ----- 2.573 ----- -0.571 RESID 31 (I): ----- -0.189 ----- 1.723 -0.479 0.332 RESID 32 (C): ----- -0.125 ----- -2.955 16.491 -0.432 RESID 33 (Y): ----- 0.228 ----- 0.617 1.420 0.013 RESID 34 (I): ----- 0.033 ----- 0.192 0.541 -0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 36 Average Difference: 0.051 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 32 Average Difference: 0.076 +/- 2.172 ppm DATA CS_STAT_INFO CB RMS: 7.963 ppm Count: 28 Average Difference: -3.470 +/- 7.299 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 25 Average Difference: 0.191 +/- 0.452 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.644 0.357 RESID 3 (C): CA 52.412 52.412 56.938 -4.526 RESID 3 (C): CB 42.621 42.621 27.323 15.298 RESID 3 (C): H 7.856 7.856 8.366 -0.510 RESID 4 (P): HA 4.509 4.509 4.497 0.012 RESID 4 (P): CA 63.067 63.067 62.882 0.185 RESID 4 (P): CB 32.809 32.809 32.936 -0.127 RESID 5 (G): CA 42.323 42.323 43.614 -1.291 RESID 5 (G): H 7.965 7.965 8.134 -0.169 RESID 6 (E): HA 3.696 3.696 4.026 -0.330 RESID 6 (E): CA 57.573 57.573 57.377 0.196 RESID 6 (E): CB 28.487 28.487 29.485 -0.998 RESID 6 (E): H 8.365 8.365 8.322 0.043 RESID 7 (G): CA 45.656 45.656 44.645 1.011 RESID 7 (G): H 9.294 9.294 8.666 0.628 RESID 8 (E): HA 4.543 4.543 4.447 0.096 RESID 8 (E): CA 54.859 54.859 54.555 0.304 RESID 8 (E): CB 30.739 30.739 31.532 -0.792 RESID 8 (E): H 7.948 7.948 7.565 0.383 RESID 9 (Q): HA 4.800 4.800 4.648 0.152 RESID 9 (Q): CA 56.893 56.893 56.045 0.848 RESID 9 (Q): CB 34.791 34.791 29.823 4.968 RESID 9 (Q): H 8.483 8.483 8.470 0.013 RESID 10 (C): HA 5.148 5.148 5.391 -0.243 RESID 10 (C): CA 53.615 53.615 55.508 -1.893 RESID 10 (C): CB 51.227 51.227 29.154 22.073 RESID 10 (C): H 8.509 8.509 9.082 -0.573 RESID 11 (D): HA 5.233 5.233 4.740 0.493 RESID 11 (D): CA 52.552 52.552 52.127 0.425 RESID 11 (D): CB 41.485 41.485 42.728 -1.243 RESID 11 (D): H 7.738 7.738 8.582 -0.844 RESID 12 (V): HA 3.674 3.674 4.149 -0.475 RESID 12 (V): CA 65.617 65.617 63.153 2.464 RESID 12 (V): CB 32.012 32.012 30.400 1.612 RESID 12 (V): H 8.595 8.595 8.073 0.522 RESID 13 (E): HA 4.262 4.262 4.304 -0.042 RESID 13 (E): CA 59.667 59.667 58.371 1.296 RESID 13 (E): CB 28.487 28.487 31.080 -2.593 RESID 13 (E): H 7.937 7.937 7.810 0.127 RESID 14 (F): HA 4.769 4.769 4.660 0.109 RESID 14 (F): CA 59.139 59.139 58.364 0.775 RESID 14 (F): CB 42.714 42.714 41.609 1.105 RESID 15 (N): HA 5.216 5.216 5.192 0.024 RESID 15 (N): CA 51.599 51.599 50.444 1.155 RESID 15 (N): CB 39.111 39.111 40.138 -1.027 RESID 15 (N): H 8.602 8.602 8.701 -0.099 RESID 16 (P): HA 4.156 4.156 4.817 -0.661 RESID 16 (P): CA 63.043 63.043 61.645 1.399 RESID 16 (P): CB 28.481 28.481 33.366 -4.885 RESID 17 (C): HA 4.410 4.410 4.513 -0.103 RESID 17 (C): CA 56.207 56.207 59.263 -3.056 RESID 17 (C): CB 43.242 43.242 25.402 17.840 RESID 17 (C): H 7.125 7.125 8.223 -1.098 RESID 18 (C): HA 4.761 4.761 4.550 0.211 RESID 18 (C): CA 52.558 52.558 59.428 -6.870 RESID 18 (C): CB 38.522 38.522 25.287 13.236 RESID 18 (C): H 8.830 8.830 8.855 -0.025 RESID 19 (P): HA 4.908 4.908 4.652 0.256 RESID 19 (P): CA 61.689 61.689 61.612 0.077 RESID 19 (P): CB 30.949 30.949 30.747 0.202 RESID 20 (P): HA 4.782 4.782 4.387 0.395 RESID 20 (P): CA 63.893 63.893 63.520 0.373 RESID 20 (P): CB 31.562 31.562 29.678 1.884 RESID 21 (L): HA 4.374 4.374 5.055 -0.681 RESID 21 (L): CA 56.680 56.680 52.994 3.686 RESID 21 (L): CB 41.891 41.891 45.361 -3.470 RESID 21 (L): H 8.825 8.825 8.369 0.456 RESID 22 (T): HA 4.507 4.507 4.649 -0.142 RESID 22 (T): CA 61.221 61.221 59.961 1.260 RESID 22 (T): CB 71.220 71.220 71.458 -0.238 RESID 22 (T): H 8.833 8.833 9.125 -0.292 RESID 23 (C): HA 4.691 4.691 5.298 -0.607 RESID 23 (C): CA 55.375 55.375 57.746 -2.371 RESID 23 (C): CB 40.173 40.173 26.640 13.533 RESID 23 (C): H 7.992 7.992 8.817 -0.825 RESID 24 (I): HA 4.650 4.650 4.664 -0.014 RESID 24 (I): CA 57.579 57.579 58.734 -1.155 RESID 24 (I): CB 41.096 41.096 40.971 0.125 RESID 24 (I): H 8.831 8.831 9.327 -0.496 RESID 25 (P): HA 4.591 4.591 4.369 0.222 RESID 25 (P): CA 64.645 64.645 63.996 0.649 RESID 25 (P): CB 34.342 34.342 32.465 1.877 RESID 26 (G): CA 47.367 47.367 45.086 2.281 RESID 26 (G): H 7.882 7.882 8.154 -0.272 RESID 27 (D): HA 5.087 5.087 4.862 0.225 RESID 27 (D): CA 51.059 51.059 52.651 -1.592 RESID 27 (D): CB 38.844 38.844 41.465 -2.621 RESID 27 (D): H 7.730 7.730 7.847 -0.117 RESID 28 (P): HA 4.293 4.293 4.457 -0.164 RESID 28 (P): CA 63.747 63.747 63.422 0.325 RESID 28 (P): CB 34.603 34.603 32.149 2.454 RESID 29 (Y): HA 5.436 5.436 4.541 0.895 RESID 29 (Y): CA 57.706 57.706 58.558 -0.852 RESID 29 (Y): CB 40.794 40.794 40.195 0.599 RESID 29 (Y): H 7.422 7.422 7.889 -0.467 RESID 30 (G): CA 47.246 47.246 44.670 2.576 RESID 30 (G): H 8.457 8.457 9.039 -0.582 RESID 31 (I): HA 4.790 4.790 4.974 -0.184 RESID 31 (I): CA 59.121 59.121 57.398 1.722 RESID 31 (I): CB 41.503 41.503 41.961 -0.458 RESID 31 (I): H 8.636 8.636 8.303 0.333 RESID 32 (C): HA 5.183 5.183 5.307 -0.124 RESID 32 (C): CA 55.648 55.648 58.625 -2.977 RESID 32 (C): CB 41.925 41.925 25.439 16.486 RESID 32 (C): H 8.187 8.187 8.612 -0.425 RESID 33 (Y): HA 4.954 4.954 4.726 0.228 RESID 33 (Y): CA 57.646 57.646 57.027 0.619 RESID 33 (Y): CB 43.476 43.476 42.056 1.420 RESID 33 (Y): H 9.324 9.324 9.315 0.009 RESID 34 (I): HA 4.393 4.393 4.360 0.033 RESID 34 (I): CA 61.003 61.003 60.818 0.185 RESID 34 (I): CB 39.718 39.718 39.171 0.547 RESID 34 (I): H 8.078 8.078 8.625 -0.547 N HA C CA CB H RESID 4 (P): ----- 0.012 ----- 0.185 -0.127 ----- RESID 5 (G): ----- ----- ----- -1.291 ----- -0.169 RESID 6 (E): ----- -0.330 ----- 0.196 -0.998 0.043 RESID 7 (G): ----- ----- ----- 1.011 ----- 0.628 RESID 8 (E): ----- 0.096 ----- 0.304 -0.792 0.383 RESID 9 (Q): ----- 0.152 ----- 0.848 4.968 0.013 RESID 10 (C): ----- -0.243 ----- -1.893 22.073 -0.573 RESID 11 (D): ----- 0.493 ----- 0.425 -1.243 -0.844 RESID 12 (V): ----- -0.475 ----- 2.464 1.612 0.522 RESID 13 (E): ----- -0.042 ----- 1.296 -2.593 0.127 RESID 14 (F): ----- 0.109 ----- 0.775 1.105 ----- RESID 15 (N): ----- 0.024 ----- 1.155 -1.027 -0.099 RESID 16 (P): ----- -0.661 ----- 1.399 -4.885 ----- RESID 17 (C): ----- -0.103 ----- -3.056 17.840 -1.098 RESID 18 (C): ----- 0.211 ----- -6.870 13.236 -0.025 RESID 19 (P): ----- 0.256 ----- 0.077 0.202 ----- RESID 20 (P): ----- 0.395 ----- 0.373 1.884 ----- RESID 21 (L): ----- -0.681 ----- 3.686 -3.470 0.456 RESID 22 (T): ----- -0.142 ----- 1.260 -0.238 -0.292 RESID 23 (C): ----- -0.607 ----- -2.371 13.533 -0.825 RESID 24 (I): ----- -0.014 ----- -1.155 0.125 -0.496 RESID 25 (P): ----- 0.222 ----- 0.649 1.877 ----- RESID 26 (G): ----- ----- ----- 2.281 ----- -0.272 RESID 27 (D): ----- 0.225 ----- -1.592 -2.621 -0.117 RESID 28 (P): ----- -0.164 ----- 0.325 2.454 ----- RESID 29 (Y): ----- 0.895 ----- -0.852 0.599 -0.467 RESID 30 (G): ----- ----- ----- 2.576 ----- -0.582 RESID 31 (I): ----- -0.184 ----- 1.722 -0.458 0.333 RESID 32 (C): ----- -0.124 ----- -2.977 16.486 -0.425 RESID 33 (Y): ----- 0.228 ----- 0.619 1.420 0.009 RESID 34 (I): ----- 0.033 ----- 0.185 0.547 -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 36 Average Difference: 0.050 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.137 ppm Count: 32 Average Difference: 0.087 +/- 2.169 ppm DATA CS_STAT_INFO CB RMS: 7.946 ppm Count: 28 Average Difference: -3.457 +/- 7.286 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 25 Average Difference: 0.193 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.678 0.323 RESID 3 (C): CA 52.412 52.412 56.864 -4.452 RESID 3 (C): CB 42.621 42.621 26.969 15.652 RESID 3 (C): H 7.856 7.856 8.369 -0.513 RESID 4 (P): HA 4.509 4.509 4.479 0.030 RESID 4 (P): CA 63.067 63.067 62.886 0.181 RESID 4 (P): CB 32.809 32.809 32.830 -0.021 RESID 5 (G): CA 42.323 42.323 43.509 -1.186 RESID 5 (G): H 7.965 7.965 7.921 0.044 RESID 6 (E): HA 3.696 3.696 4.065 -0.369 RESID 6 (E): CA 57.573 57.573 57.028 0.545 RESID 6 (E): CB 28.487 28.487 29.679 -1.192 RESID 6 (E): H 8.365 8.365 8.261 0.104 RESID 7 (G): CA 45.656 45.656 44.880 0.776 RESID 7 (G): H 9.294 9.294 8.636 0.658 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.921 0.938 RESID 8 (E): CB 30.739 30.739 32.733 -1.994 RESID 8 (E): H 7.948 7.948 7.914 0.034 RESID 9 (Q): HA 4.800 4.800 4.729 0.071 RESID 9 (Q): CA 56.893 56.893 55.953 0.940 RESID 9 (Q): CB 34.791 34.791 29.524 5.267 RESID 9 (Q): H 8.483 8.483 8.481 0.002 RESID 10 (C): HA 5.148 5.148 5.407 -0.259 RESID 10 (C): CA 53.615 53.615 55.407 -1.792 RESID 10 (C): CB 51.227 51.227 28.927 22.299 RESID 10 (C): H 8.509 8.509 9.072 -0.563 RESID 11 (D): HA 5.233 5.233 4.727 0.506 RESID 11 (D): CA 52.552 52.552 52.119 0.433 RESID 11 (D): CB 41.485 41.485 42.692 -1.207 RESID 11 (D): H 7.738 7.738 8.565 -0.827 RESID 12 (V): HA 3.674 3.674 4.147 -0.473 RESID 12 (V): CA 65.617 65.617 63.153 2.465 RESID 12 (V): CB 32.012 32.012 30.369 1.643 RESID 12 (V): H 8.595 8.595 8.059 0.536 RESID 13 (E): HA 4.262 4.262 4.313 -0.051 RESID 13 (E): CA 59.667 59.667 58.334 1.333 RESID 13 (E): CB 28.487 28.487 31.124 -2.637 RESID 13 (E): H 7.937 7.937 7.822 0.115 RESID 14 (F): HA 4.769 4.769 4.662 0.107 RESID 14 (F): CA 59.139 59.139 58.346 0.793 RESID 14 (F): CB 42.714 42.714 41.604 1.110 RESID 15 (N): HA 5.216 5.216 5.186 0.030 RESID 15 (N): CA 51.599 51.599 50.459 1.140 RESID 15 (N): CB 39.111 39.111 40.126 -1.015 RESID 15 (N): H 8.602 8.602 8.722 -0.120 RESID 16 (P): HA 4.156 4.156 4.815 -0.659 RESID 16 (P): CA 63.043 63.043 61.620 1.423 RESID 16 (P): CB 28.481 28.481 33.401 -4.920 RESID 17 (C): HA 4.410 4.410 4.531 -0.121 RESID 17 (C): CA 56.207 56.207 59.196 -2.989 RESID 17 (C): CB 43.242 43.242 25.470 17.772 RESID 17 (C): H 7.125 7.125 8.215 -1.090 RESID 18 (C): HA 4.761 4.761 4.548 0.213 RESID 18 (C): CA 52.558 52.558 59.424 -6.866 RESID 18 (C): CB 38.522 38.522 25.264 13.258 RESID 18 (C): H 8.830 8.830 8.864 -0.034 RESID 19 (P): HA 4.908 4.908 4.644 0.264 RESID 19 (P): CA 61.689 61.689 61.639 0.050 RESID 19 (P): CB 30.949 30.949 30.753 0.196 RESID 20 (P): HA 4.782 4.782 4.384 0.398 RESID 20 (P): CA 63.893 63.893 63.523 0.371 RESID 20 (P): CB 31.562 31.562 29.686 1.877 RESID 21 (L): HA 4.374 4.374 5.037 -0.663 RESID 21 (L): CA 56.680 56.680 52.931 3.749 RESID 21 (L): CB 41.891 41.891 45.532 -3.641 RESID 21 (L): H 8.825 8.825 8.361 0.464 RESID 22 (T): HA 4.507 4.507 4.657 -0.150 RESID 22 (T): CA 61.221 61.221 59.921 1.300 RESID 22 (T): CB 71.220 71.220 70.955 0.265 RESID 22 (T): H 8.833 8.833 9.080 -0.247 RESID 23 (C): HA 4.691 4.691 5.346 -0.655 RESID 23 (C): CA 55.375 55.375 57.590 -2.215 RESID 23 (C): CB 40.173 40.173 26.479 13.694 RESID 23 (C): H 7.992 7.992 8.843 -0.851 RESID 24 (I): HA 4.650 4.650 4.665 -0.015 RESID 24 (I): CA 57.579 57.579 58.719 -1.140 RESID 24 (I): CB 41.096 41.096 40.960 0.136 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.997 0.648 RESID 25 (P): CB 34.342 34.342 32.457 1.885 RESID 26 (G): CA 47.367 47.367 45.171 2.196 RESID 26 (G): H 7.882 7.882 8.221 -0.339 RESID 27 (D): HA 5.087 5.087 4.884 0.203 RESID 27 (D): CA 51.059 51.059 52.683 -1.624 RESID 27 (D): CB 38.844 38.844 41.238 -2.394 RESID 27 (D): H 7.730 7.730 7.800 -0.070 RESID 28 (P): HA 4.293 4.293 4.420 -0.127 RESID 28 (P): CA 63.747 63.747 63.098 0.649 RESID 28 (P): CB 34.603 34.603 32.209 2.393 RESID 29 (Y): HA 5.436 5.436 4.646 0.790 RESID 29 (Y): CA 57.706 57.706 58.506 -0.800 RESID 29 (Y): CB 40.794 40.794 40.234 0.560 RESID 29 (Y): H 7.422 7.422 7.891 -0.469 RESID 30 (G): CA 47.246 47.246 44.677 2.569 RESID 30 (G): H 8.457 8.457 9.000 -0.543 RESID 31 (I): HA 4.790 4.790 5.130 -0.340 RESID 31 (I): CA 59.121 59.121 57.336 1.785 RESID 31 (I): CB 41.503 41.503 42.035 -0.532 RESID 31 (I): H 8.636 8.636 8.294 0.342 RESID 32 (C): HA 5.183 5.183 5.313 -0.130 RESID 32 (C): CA 55.648 55.648 58.585 -2.937 RESID 32 (C): CB 41.925 41.925 25.432 16.493 RESID 32 (C): H 8.187 8.187 8.598 -0.411 RESID 33 (Y): HA 4.954 4.954 4.729 0.225 RESID 33 (Y): CA 57.646 57.646 57.014 0.632 RESID 33 (Y): CB 43.476 43.476 42.088 1.388 RESID 33 (Y): H 9.324 9.324 9.310 0.014 RESID 34 (I): HA 4.393 4.393 4.362 0.031 RESID 34 (I): CA 61.003 61.003 60.787 0.216 RESID 34 (I): CB 39.718 39.718 39.194 0.524 RESID 34 (I): H 8.078 8.078 8.622 -0.544 N HA C CA CB H RESID 4 (P): ----- 0.030 ----- 0.181 -0.021 ----- RESID 5 (G): ----- ----- ----- -1.186 ----- 0.044 RESID 6 (E): ----- -0.369 ----- 0.545 -1.192 0.104 RESID 7 (G): ----- ----- ----- 0.776 ----- 0.658 RESID 8 (E): ----- 0.060 ----- 0.938 -1.994 0.034 RESID 9 (Q): ----- 0.071 ----- 0.940 5.267 0.002 RESID 10 (C): ----- -0.259 ----- -1.792 22.299 -0.563 RESID 11 (D): ----- 0.506 ----- 0.433 -1.207 -0.827 RESID 12 (V): ----- -0.473 ----- 2.465 1.643 0.536 RESID 13 (E): ----- -0.051 ----- 1.333 -2.637 0.115 RESID 14 (F): ----- 0.107 ----- 0.793 1.110 ----- RESID 15 (N): ----- 0.030 ----- 1.140 -1.015 -0.120 RESID 16 (P): ----- -0.659 ----- 1.423 -4.920 ----- RESID 17 (C): ----- -0.121 ----- -2.989 17.772 -1.090 RESID 18 (C): ----- 0.213 ----- -6.866 13.258 -0.034 RESID 19 (P): ----- 0.264 ----- 0.050 0.196 ----- RESID 20 (P): ----- 0.398 ----- 0.371 1.877 ----- RESID 21 (L): ----- -0.663 ----- 3.749 -3.641 0.464 RESID 22 (T): ----- -0.150 ----- 1.300 0.265 -0.247 RESID 23 (C): ----- -0.655 ----- -2.215 13.694 -0.851 RESID 24 (I): ----- -0.015 ----- -1.140 0.136 -0.492 RESID 25 (P): ----- 0.223 ----- 0.648 1.885 ----- RESID 26 (G): ----- ----- ----- 2.196 ----- -0.339 RESID 27 (D): ----- 0.203 ----- -1.624 -2.394 -0.070 RESID 28 (P): ----- -0.127 ----- 0.649 2.393 ----- RESID 29 (Y): ----- 0.790 ----- -0.800 0.560 -0.469 RESID 30 (G): ----- ----- ----- 2.569 ----- -0.543 RESID 31 (I): ----- -0.340 ----- 1.785 -0.532 0.342 RESID 32 (C): ----- -0.130 ----- -2.937 16.493 -0.411 RESID 33 (Y): ----- 0.225 ----- 0.632 1.388 0.014 RESID 34 (I): ----- 0.031 ----- 0.216 0.524 -0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 36 Average Difference: 0.061 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.129 ppm Count: 32 Average Difference: 0.027 +/- 2.163 ppm DATA CS_STAT_INFO CB RMS: 8.015 ppm Count: 28 Average Difference: -3.459 +/- 7.363 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 25 Average Difference: 0.192 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.889 0.112 RESID 3 (C): CA 52.412 52.412 55.712 -3.300 RESID 3 (C): CB 42.621 42.621 27.184 15.437 RESID 3 (C): H 7.856 7.856 8.173 -0.317 RESID 4 (P): HA 4.509 4.509 4.515 -0.006 RESID 4 (P): CA 63.067 63.067 62.939 0.128 RESID 4 (P): CB 32.809 32.809 32.903 -0.094 RESID 5 (G): CA 42.323 42.323 43.569 -1.246 RESID 5 (G): H 7.965 7.965 7.915 0.050 RESID 6 (E): HA 3.696 3.696 4.053 -0.357 RESID 6 (E): CA 57.573 57.573 56.999 0.574 RESID 6 (E): CB 28.487 28.487 29.656 -1.169 RESID 6 (E): H 8.365 8.365 8.260 0.105 RESID 7 (G): CA 45.656 45.656 44.903 0.753 RESID 7 (G): H 9.294 9.294 8.640 0.654 RESID 8 (E): HA 4.543 4.543 4.479 0.064 RESID 8 (E): CA 54.859 54.859 53.943 0.916 RESID 8 (E): CB 30.739 30.739 32.741 -2.002 RESID 8 (E): H 7.948 7.948 7.900 0.048 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 56.000 0.893 RESID 9 (Q): CB 34.791 34.791 29.536 5.255 RESID 9 (Q): H 8.483 8.483 8.475 0.008 RESID 10 (C): HA 5.148 5.148 5.389 -0.241 RESID 10 (C): CA 53.615 53.615 55.434 -1.819 RESID 10 (C): CB 51.227 51.227 28.948 22.279 RESID 10 (C): H 8.509 8.509 9.071 -0.562 RESID 11 (D): HA 5.233 5.233 4.736 0.497 RESID 11 (D): CA 52.552 52.552 52.390 0.162 RESID 11 (D): CB 41.485 41.485 42.842 -1.357 RESID 11 (D): H 7.738 7.738 8.549 -0.811 RESID 12 (V): HA 3.674 3.674 4.113 -0.439 RESID 12 (V): CA 65.617 65.617 63.115 2.502 RESID 12 (V): CB 32.012 32.012 31.123 0.889 RESID 12 (V): H 8.595 8.595 7.946 0.649 RESID 13 (E): HA 4.262 4.262 4.321 -0.058 RESID 13 (E): CA 59.667 59.667 58.481 1.186 RESID 13 (E): CB 28.487 28.487 30.913 -2.426 RESID 13 (E): H 7.937 7.937 7.825 0.112 RESID 14 (F): HA 4.769 4.769 4.657 0.112 RESID 14 (F): CA 59.139 59.139 58.366 0.773 RESID 14 (F): CB 42.714 42.714 41.663 1.051 RESID 15 (N): HA 5.216 5.216 5.212 0.004 RESID 15 (N): CA 51.599 51.599 50.356 1.243 RESID 15 (N): CB 39.111 39.111 40.180 -1.069 RESID 15 (N): H 8.602 8.602 8.749 -0.147 RESID 16 (P): HA 4.156 4.156 4.807 -0.651 RESID 16 (P): CA 63.043 63.043 61.666 1.377 RESID 16 (P): CB 28.481 28.481 33.518 -5.037 RESID 17 (C): HA 4.410 4.410 4.479 -0.069 RESID 17 (C): CA 56.207 56.207 58.933 -2.726 RESID 17 (C): CB 43.242 43.242 26.160 17.082 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.743 0.018 RESID 18 (C): CA 52.558 52.558 58.423 -5.865 RESID 18 (C): CB 38.522 38.522 24.891 13.631 RESID 18 (C): H 8.830 8.830 8.801 0.029 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.958 0.731 RESID 19 (P): CB 30.949 30.949 30.408 0.541 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.550 0.343 RESID 20 (P): CB 31.562 31.562 29.629 1.933 RESID 21 (L): HA 4.374 4.374 5.060 -0.686 RESID 21 (L): CA 56.680 56.680 53.005 3.675 RESID 21 (L): CB 41.891 41.891 45.437 -3.546 RESID 21 (L): H 8.825 8.825 8.442 0.383 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.991 1.230 RESID 22 (T): CB 71.220 71.220 71.504 -0.284 RESID 22 (T): H 8.833 8.833 9.121 -0.288 RESID 23 (C): HA 4.691 4.691 5.319 -0.628 RESID 23 (C): CA 55.375 55.375 57.713 -2.338 RESID 23 (C): CB 40.173 40.173 26.641 13.532 RESID 23 (C): H 7.992 7.992 8.822 -0.830 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.715 -1.137 RESID 24 (I): CB 41.096 41.096 40.955 0.141 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.371 0.220 RESID 25 (P): CA 64.645 64.645 63.997 0.648 RESID 25 (P): CB 34.342 34.342 32.455 1.887 RESID 26 (G): CA 47.367 47.367 45.107 2.260 RESID 26 (G): H 7.882 7.882 8.161 -0.279 RESID 27 (D): HA 5.087 5.087 4.862 0.225 RESID 27 (D): CA 51.059 51.059 52.651 -1.592 RESID 27 (D): CB 38.844 38.844 41.457 -2.613 RESID 27 (D): H 7.730 7.730 7.845 -0.115 RESID 28 (P): HA 4.293 4.293 4.460 -0.167 RESID 28 (P): CA 63.747 63.747 63.418 0.329 RESID 28 (P): CB 34.603 34.603 32.151 2.452 RESID 29 (Y): HA 5.436 5.436 4.534 0.902 RESID 29 (Y): CA 57.706 57.706 58.572 -0.866 RESID 29 (Y): CB 40.794 40.794 40.171 0.623 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.677 2.569 RESID 30 (G): H 8.457 8.457 8.970 -0.513 RESID 31 (I): HA 4.790 4.790 5.106 -0.316 RESID 31 (I): CA 59.121 59.121 57.335 1.786 RESID 31 (I): CB 41.503 41.503 42.003 -0.500 RESID 31 (I): H 8.636 8.636 8.288 0.348 RESID 32 (C): HA 5.183 5.183 5.308 -0.125 RESID 32 (C): CA 55.648 55.648 58.500 -2.852 RESID 32 (C): CB 41.925 41.925 25.419 16.506 RESID 32 (C): H 8.187 8.187 8.614 -0.427 RESID 33 (Y): HA 4.954 4.954 4.738 0.216 RESID 33 (Y): CA 57.646 57.646 56.984 0.662 RESID 33 (Y): CB 43.476 43.476 42.128 1.348 RESID 33 (Y): H 9.324 9.324 9.321 0.003 RESID 34 (I): HA 4.393 4.393 4.363 0.030 RESID 34 (I): CA 61.003 61.003 60.788 0.215 RESID 34 (I): CB 39.718 39.718 39.183 0.535 RESID 34 (I): H 8.078 8.078 8.629 -0.551 N HA C CA CB H RESID 4 (P): ----- -0.006 ----- 0.128 -0.094 ----- RESID 5 (G): ----- ----- ----- -1.246 ----- 0.050 RESID 6 (E): ----- -0.357 ----- 0.574 -1.169 0.105 RESID 7 (G): ----- ----- ----- 0.753 ----- 0.654 RESID 8 (E): ----- 0.064 ----- 0.916 -2.002 0.048 RESID 9 (Q): ----- 0.074 ----- 0.893 5.255 0.008 RESID 10 (C): ----- -0.241 ----- -1.819 22.279 -0.562 RESID 11 (D): ----- 0.497 ----- 0.162 -1.357 -0.811 RESID 12 (V): ----- -0.439 ----- 2.502 0.889 0.649 RESID 13 (E): ----- -0.058 ----- 1.186 -2.426 0.112 RESID 14 (F): ----- 0.112 ----- 0.773 1.051 ----- RESID 15 (N): ----- 0.004 ----- 1.243 -1.069 -0.147 RESID 16 (P): ----- -0.651 ----- 1.377 -5.037 ----- RESID 17 (C): ----- -0.069 ----- -2.726 17.082 -1.056 RESID 18 (C): ----- 0.018 ----- -5.865 13.631 0.029 RESID 19 (P): ----- 0.165 ----- 0.731 0.541 ----- RESID 20 (P): ----- 0.397 ----- 0.343 1.933 ----- RESID 21 (L): ----- -0.686 ----- 3.675 -3.546 0.383 RESID 22 (T): ----- -0.143 ----- 1.230 -0.284 -0.288 RESID 23 (C): ----- -0.628 ----- -2.338 13.532 -0.830 RESID 24 (I): ----- -0.019 ----- -1.137 0.141 -0.492 RESID 25 (P): ----- 0.220 ----- 0.648 1.887 ----- RESID 26 (G): ----- ----- ----- 2.260 ----- -0.279 RESID 27 (D): ----- 0.225 ----- -1.592 -2.613 -0.115 RESID 28 (P): ----- -0.167 ----- 0.329 2.452 ----- RESID 29 (Y): ----- 0.902 ----- -0.866 0.623 -0.482 RESID 30 (G): ----- ----- ----- 2.569 ----- -0.513 RESID 31 (I): ----- -0.316 ----- 1.786 -0.500 0.348 RESID 32 (C): ----- -0.125 ----- -2.852 16.506 -0.427 RESID 33 (Y): ----- 0.216 ----- 0.662 1.348 0.003 RESID 34 (I): ----- 0.030 ----- 0.215 0.535 -0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 36 Average Difference: 0.071 +/- 0.387 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: 1.949 ppm Count: 32 Average Difference: -0.038 +/- 1.980 ppm DATA CS_STAT_INFO CB RMS: 7.957 ppm Count: 28 Average Difference: -3.394 +/- 7.329 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 25 Average Difference: 0.179 +/- 0.440 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.862 0.139 RESID 3 (C): CA 52.412 52.412 55.689 -3.277 RESID 3 (C): CB 42.621 42.621 27.342 15.279 RESID 3 (C): H 7.856 7.856 8.183 -0.327 RESID 4 (P): HA 4.509 4.509 4.515 -0.006 RESID 4 (P): CA 63.067 63.067 62.938 0.129 RESID 4 (P): CB 32.809 32.809 32.904 -0.096 RESID 5 (G): CA 42.323 42.323 43.569 -1.246 RESID 5 (G): H 7.965 7.965 7.915 0.050 RESID 6 (E): HA 3.696 3.696 4.053 -0.357 RESID 6 (E): CA 57.573 57.573 57.002 0.571 RESID 6 (E): CB 28.487 28.487 29.658 -1.171 RESID 6 (E): H 8.365 8.365 8.260 0.105 RESID 7 (G): CA 45.656 45.656 44.902 0.754 RESID 7 (G): H 9.294 9.294 8.637 0.657 RESID 8 (E): HA 4.543 4.543 4.480 0.063 RESID 8 (E): CA 54.859 54.859 53.944 0.915 RESID 8 (E): CB 30.739 30.739 32.739 -2.000 RESID 8 (E): H 7.948 7.948 7.899 0.049 RESID 9 (Q): HA 4.800 4.800 4.724 0.076 RESID 9 (Q): CA 56.893 56.893 56.002 0.891 RESID 9 (Q): CB 34.791 34.791 29.535 5.255 RESID 9 (Q): H 8.483 8.483 8.475 0.008 RESID 10 (C): HA 5.148 5.148 5.392 -0.244 RESID 10 (C): CA 53.615 53.615 55.434 -1.819 RESID 10 (C): CB 51.227 51.227 28.939 22.288 RESID 10 (C): H 8.509 8.509 9.071 -0.562 RESID 11 (D): HA 5.233 5.233 4.730 0.503 RESID 11 (D): CA 52.552 52.552 52.115 0.436 RESID 11 (D): CB 41.485 41.485 42.710 -1.225 RESID 11 (D): H 7.738 7.738 8.576 -0.838 RESID 12 (V): HA 3.674 3.674 4.152 -0.478 RESID 12 (V): CA 65.617 65.617 63.126 2.491 RESID 12 (V): CB 32.012 32.012 30.415 1.597 RESID 12 (V): H 8.595 8.595 8.054 0.541 RESID 13 (E): HA 4.262 4.262 4.311 -0.049 RESID 13 (E): CA 59.667 59.667 58.331 1.335 RESID 13 (E): CB 28.487 28.487 31.109 -2.622 RESID 13 (E): H 7.937 7.937 7.819 0.118 RESID 14 (F): HA 4.769 4.769 4.657 0.112 RESID 14 (F): CA 59.139 59.139 58.367 0.771 RESID 14 (F): CB 42.714 42.714 41.658 1.056 RESID 15 (N): HA 5.216 5.216 5.212 0.004 RESID 15 (N): CA 51.599 51.599 50.358 1.241 RESID 15 (N): CB 39.111 39.111 40.182 -1.071 RESID 15 (N): H 8.602 8.602 8.751 -0.149 RESID 16 (P): HA 4.156 4.156 4.807 -0.651 RESID 16 (P): CA 63.043 63.043 61.668 1.375 RESID 16 (P): CB 28.481 28.481 33.513 -5.032 RESID 17 (C): HA 4.410 4.410 4.478 -0.068 RESID 17 (C): CA 56.207 56.207 58.935 -2.728 RESID 17 (C): CB 43.242 43.242 26.162 17.080 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.744 0.017 RESID 18 (C): CA 52.558 52.558 58.417 -5.859 RESID 18 (C): CB 38.522 38.522 24.893 13.629 RESID 18 (C): H 8.830 8.830 8.801 0.029 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.958 0.731 RESID 19 (P): CB 30.949 30.949 30.408 0.541 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.551 0.342 RESID 20 (P): CB 31.562 31.562 29.628 1.934 RESID 21 (L): HA 4.374 4.374 5.036 -0.662 RESID 21 (L): CA 56.680 56.680 52.968 3.712 RESID 21 (L): CB 41.891 41.891 45.619 -3.728 RESID 21 (L): H 8.825 8.825 8.426 0.399 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.964 1.257 RESID 22 (T): CB 71.220 71.220 70.977 0.243 RESID 22 (T): H 8.833 8.833 9.077 -0.244 RESID 23 (C): HA 4.691 4.691 5.340 -0.649 RESID 23 (C): CA 55.375 55.375 57.593 -2.218 RESID 23 (C): CB 40.173 40.173 26.467 13.706 RESID 23 (C): H 7.992 7.992 8.848 -0.856 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.715 -1.137 RESID 24 (I): CB 41.096 41.096 40.953 0.143 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.371 0.220 RESID 25 (P): CA 64.645 64.645 63.997 0.648 RESID 25 (P): CB 34.342 34.342 32.454 1.888 RESID 26 (G): CA 47.367 47.367 45.111 2.256 RESID 26 (G): H 7.882 7.882 8.161 -0.279 RESID 27 (D): HA 5.087 5.087 4.862 0.225 RESID 27 (D): CA 51.059 51.059 52.651 -1.592 RESID 27 (D): CB 38.844 38.844 41.455 -2.611 RESID 27 (D): H 7.730 7.730 7.844 -0.114 RESID 28 (P): HA 4.293 4.293 4.460 -0.167 RESID 28 (P): CA 63.747 63.747 63.416 0.331 RESID 28 (P): CB 34.603 34.603 32.152 2.451 RESID 29 (Y): HA 5.436 5.436 4.533 0.903 RESID 29 (Y): CA 57.706 57.706 58.574 -0.868 RESID 29 (Y): CB 40.794 40.794 40.169 0.625 RESID 29 (Y): H 7.422 7.422 7.905 -0.483 RESID 30 (G): CA 47.246 47.246 44.678 2.568 RESID 30 (G): H 8.457 8.457 8.965 -0.508 RESID 31 (I): HA 4.790 4.790 5.105 -0.315 RESID 31 (I): CA 59.121 59.121 57.335 1.786 RESID 31 (I): CB 41.503 41.503 41.999 -0.496 RESID 31 (I): H 8.636 8.636 8.288 0.348 RESID 32 (C): HA 5.183 5.183 5.305 -0.122 RESID 32 (C): CA 55.648 55.648 58.503 -2.855 RESID 32 (C): CB 41.925 41.925 25.415 16.510 RESID 32 (C): H 8.187 8.187 8.615 -0.428 RESID 33 (Y): HA 4.954 4.954 4.738 0.216 RESID 33 (Y): CA 57.646 57.646 56.984 0.662 RESID 33 (Y): CB 43.476 43.476 42.128 1.348 RESID 33 (Y): H 9.324 9.324 9.320 0.004 RESID 34 (I): HA 4.393 4.393 4.362 0.031 RESID 34 (I): CA 61.003 61.003 60.794 0.209 RESID 34 (I): CB 39.718 39.718 39.179 0.539 RESID 34 (I): H 8.078 8.078 8.630 -0.552 N HA C CA CB H RESID 4 (P): ----- -0.006 ----- 0.129 -0.096 ----- RESID 5 (G): ----- ----- ----- -1.246 ----- 0.050 RESID 6 (E): ----- -0.357 ----- 0.571 -1.171 0.105 RESID 7 (G): ----- ----- ----- 0.754 ----- 0.657 RESID 8 (E): ----- 0.063 ----- 0.915 -2.000 0.049 RESID 9 (Q): ----- 0.076 ----- 0.891 5.255 0.008 RESID 10 (C): ----- -0.244 ----- -1.819 22.288 -0.562 RESID 11 (D): ----- 0.503 ----- 0.436 -1.225 -0.838 RESID 12 (V): ----- -0.478 ----- 2.491 1.597 0.541 RESID 13 (E): ----- -0.049 ----- 1.335 -2.622 0.118 RESID 14 (F): ----- 0.112 ----- 0.771 1.056 ----- RESID 15 (N): ----- 0.004 ----- 1.241 -1.071 -0.149 RESID 16 (P): ----- -0.651 ----- 1.375 -5.032 ----- RESID 17 (C): ----- -0.068 ----- -2.728 17.080 -1.056 RESID 18 (C): ----- 0.017 ----- -5.859 13.629 0.029 RESID 19 (P): ----- 0.165 ----- 0.731 0.541 ----- RESID 20 (P): ----- 0.397 ----- 0.342 1.934 ----- RESID 21 (L): ----- -0.662 ----- 3.712 -3.728 0.399 RESID 22 (T): ----- -0.143 ----- 1.257 0.243 -0.244 RESID 23 (C): ----- -0.649 ----- -2.218 13.706 -0.856 RESID 24 (I): ----- -0.019 ----- -1.137 0.143 -0.492 RESID 25 (P): ----- 0.220 ----- 0.648 1.888 ----- RESID 26 (G): ----- ----- ----- 2.256 ----- -0.279 RESID 27 (D): ----- 0.225 ----- -1.592 -2.611 -0.114 RESID 28 (P): ----- -0.167 ----- 0.331 2.451 ----- RESID 29 (Y): ----- 0.903 ----- -0.868 0.625 -0.483 RESID 30 (G): ----- ----- ----- 2.568 ----- -0.508 RESID 31 (I): ----- -0.315 ----- 1.786 -0.496 0.348 RESID 32 (C): ----- -0.122 ----- -2.855 16.510 -0.428 RESID 33 (Y): ----- 0.216 ----- 0.662 1.348 0.004 RESID 34 (I): ----- 0.031 ----- 0.209 0.539 -0.552 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 36 Average Difference: 0.071 +/- 0.389 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: 1.950 ppm Count: 32 Average Difference: -0.057 +/- 1.980 ppm DATA CS_STAT_INFO CB RMS: 7.966 ppm Count: 28 Average Difference: -3.431 +/- 7.321 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 25 Average Difference: 0.183 +/- 0.436 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.647 0.354 RESID 3 (C): CA 52.412 52.412 56.954 -4.542 RESID 3 (C): CB 42.621 42.621 27.341 15.280 RESID 3 (C): H 7.856 7.856 8.363 -0.507 RESID 4 (P): HA 4.509 4.509 4.486 0.023 RESID 4 (P): CA 63.067 63.067 62.887 0.180 RESID 4 (P): CB 32.809 32.809 32.930 -0.121 RESID 5 (G): CA 42.323 42.323 43.643 -1.320 RESID 5 (G): H 7.965 7.965 8.137 -0.172 RESID 6 (E): HA 3.696 3.696 4.034 -0.338 RESID 6 (E): CA 57.573 57.573 57.323 0.250 RESID 6 (E): CB 28.487 28.487 29.526 -1.039 RESID 6 (E): H 8.365 8.365 8.314 0.051 RESID 7 (G): CA 45.656 45.656 44.660 0.996 RESID 7 (G): H 9.294 9.294 8.667 0.627 RESID 8 (E): HA 4.543 4.543 4.452 0.091 RESID 8 (E): CA 54.859 54.859 54.510 0.349 RESID 8 (E): CB 30.739 30.739 31.573 -0.834 RESID 8 (E): H 7.948 7.948 7.566 0.382 RESID 9 (Q): HA 4.800 4.800 4.648 0.152 RESID 9 (Q): CA 56.893 56.893 56.043 0.850 RESID 9 (Q): CB 34.791 34.791 29.816 4.975 RESID 9 (Q): H 8.483 8.483 8.472 0.011 RESID 10 (C): HA 5.148 5.148 5.401 -0.253 RESID 10 (C): CA 53.615 53.615 55.509 -1.894 RESID 10 (C): CB 51.227 51.227 29.142 22.085 RESID 10 (C): H 8.509 8.509 9.083 -0.574 RESID 11 (D): HA 5.233 5.233 4.743 0.490 RESID 11 (D): CA 52.552 52.552 52.119 0.433 RESID 11 (D): CB 41.485 41.485 42.732 -1.247 RESID 11 (D): H 7.738 7.738 8.578 -0.840 RESID 12 (V): HA 3.674 3.674 4.165 -0.491 RESID 12 (V): CA 65.617 65.617 63.275 2.342 RESID 12 (V): CB 32.012 32.012 30.483 1.529 RESID 12 (V): H 8.595 8.595 8.084 0.511 RESID 13 (E): HA 4.262 4.262 4.358 -0.096 RESID 13 (E): CA 59.667 59.667 58.277 1.390 RESID 13 (E): CB 28.487 28.487 31.181 -2.694 RESID 13 (E): H 7.937 7.937 7.814 0.123 RESID 14 (F): HA 4.769 4.769 4.628 0.141 RESID 14 (F): CA 59.139 59.139 58.475 0.664 RESID 14 (F): CB 42.714 42.714 41.451 1.263 RESID 15 (N): HA 5.216 5.216 5.190 0.026 RESID 15 (N): CA 51.599 51.599 50.449 1.150 RESID 15 (N): CB 39.111 39.111 40.137 -1.026 RESID 15 (N): H 8.602 8.602 8.703 -0.101 RESID 16 (P): HA 4.156 4.156 4.816 -0.660 RESID 16 (P): CA 63.043 63.043 61.639 1.404 RESID 16 (P): CB 28.481 28.481 33.374 -4.893 RESID 17 (C): HA 4.410 4.410 4.520 -0.110 RESID 17 (C): CA 56.207 56.207 59.230 -3.023 RESID 17 (C): CB 43.242 43.242 25.430 17.811 RESID 17 (C): H 7.125 7.125 8.221 -1.096 RESID 18 (C): HA 4.761 4.761 4.552 0.209 RESID 18 (C): CA 52.558 52.558 59.425 -6.867 RESID 18 (C): CB 38.522 38.522 25.282 13.240 RESID 18 (C): H 8.830 8.830 8.860 -0.030 RESID 19 (P): HA 4.908 4.908 4.650 0.258 RESID 19 (P): CA 61.689 61.689 61.620 0.069 RESID 19 (P): CB 30.949 30.949 30.747 0.202 RESID 20 (P): HA 4.782 4.782 4.386 0.396 RESID 20 (P): CA 63.893 63.893 63.522 0.371 RESID 20 (P): CB 31.562 31.562 29.679 1.883 RESID 21 (L): HA 4.374 4.374 5.059 -0.685 RESID 21 (L): CA 56.680 56.680 52.989 3.691 RESID 21 (L): CB 41.891 41.891 45.355 -3.463 RESID 21 (L): H 8.825 8.825 8.367 0.458 RESID 22 (T): HA 4.507 4.507 4.649 -0.142 RESID 22 (T): CA 61.221 61.221 59.961 1.260 RESID 22 (T): CB 71.220 71.220 71.457 -0.237 RESID 22 (T): H 8.833 8.833 9.126 -0.293 RESID 23 (C): HA 4.691 4.691 5.301 -0.610 RESID 23 (C): CA 55.375 55.375 57.742 -2.367 RESID 23 (C): CB 40.173 40.173 26.638 13.535 RESID 23 (C): H 7.992 7.992 8.816 -0.824 RESID 24 (I): HA 4.650 4.650 4.664 -0.014 RESID 24 (I): CA 57.579 57.579 58.734 -1.155 RESID 24 (I): CB 41.096 41.096 40.971 0.125 RESID 24 (I): H 8.831 8.831 9.326 -0.495 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.999 0.646 RESID 25 (P): CB 34.342 34.342 32.464 1.878 RESID 26 (G): CA 47.367 47.367 45.162 2.205 RESID 26 (G): H 7.882 7.882 8.220 -0.338 RESID 27 (D): HA 5.087 5.087 4.884 0.203 RESID 27 (D): CA 51.059 51.059 52.693 -1.634 RESID 27 (D): CB 38.844 38.844 41.235 -2.391 RESID 27 (D): H 7.730 7.730 7.803 -0.073 RESID 28 (P): HA 4.293 4.293 4.419 -0.126 RESID 28 (P): CA 63.747 63.747 63.101 0.646 RESID 28 (P): CB 34.603 34.603 32.206 2.397 RESID 29 (Y): HA 5.436 5.436 4.542 0.894 RESID 29 (Y): CA 57.706 57.706 58.548 -0.842 RESID 29 (Y): CB 40.794 40.794 40.211 0.584 RESID 29 (Y): H 7.422 7.422 7.890 -0.468 RESID 30 (G): CA 47.246 47.246 44.669 2.577 RESID 30 (G): H 8.457 8.457 9.032 -0.575 RESID 31 (I): HA 4.790 4.790 4.977 -0.187 RESID 31 (I): CA 59.121 59.121 57.398 1.722 RESID 31 (I): CB 41.503 41.503 41.971 -0.469 RESID 31 (I): H 8.636 8.636 8.303 0.333 RESID 32 (C): HA 5.183 5.183 5.308 -0.125 RESID 32 (C): CA 55.648 55.648 58.609 -2.961 RESID 32 (C): CB 41.925 41.925 25.436 16.489 RESID 32 (C): H 8.187 8.187 8.621 -0.434 RESID 33 (Y): HA 4.954 4.954 4.725 0.229 RESID 33 (Y): CA 57.646 57.646 57.028 0.618 RESID 33 (Y): CB 43.476 43.476 42.050 1.426 RESID 33 (Y): H 9.324 9.324 9.312 0.012 RESID 34 (I): HA 4.393 4.393 4.359 0.034 RESID 34 (I): CA 61.003 61.003 60.821 0.182 RESID 34 (I): CB 39.718 39.718 39.170 0.548 RESID 34 (I): H 8.078 8.078 8.625 -0.547 N HA C CA CB H RESID 4 (P): ----- 0.023 ----- 0.180 -0.121 ----- RESID 5 (G): ----- ----- ----- -1.320 ----- -0.172 RESID 6 (E): ----- -0.338 ----- 0.250 -1.039 0.051 RESID 7 (G): ----- ----- ----- 0.996 ----- 0.627 RESID 8 (E): ----- 0.091 ----- 0.349 -0.834 0.382 RESID 9 (Q): ----- 0.152 ----- 0.850 4.975 0.011 RESID 10 (C): ----- -0.253 ----- -1.894 22.085 -0.574 RESID 11 (D): ----- 0.490 ----- 0.433 -1.247 -0.840 RESID 12 (V): ----- -0.491 ----- 2.342 1.529 0.511 RESID 13 (E): ----- -0.096 ----- 1.390 -2.694 0.123 RESID 14 (F): ----- 0.141 ----- 0.664 1.263 ----- RESID 15 (N): ----- 0.026 ----- 1.150 -1.026 -0.101 RESID 16 (P): ----- -0.660 ----- 1.404 -4.893 ----- RESID 17 (C): ----- -0.110 ----- -3.023 17.811 -1.096 RESID 18 (C): ----- 0.209 ----- -6.867 13.240 -0.030 RESID 19 (P): ----- 0.258 ----- 0.069 0.202 ----- RESID 20 (P): ----- 0.396 ----- 0.371 1.883 ----- RESID 21 (L): ----- -0.685 ----- 3.691 -3.463 0.458 RESID 22 (T): ----- -0.142 ----- 1.260 -0.237 -0.293 RESID 23 (C): ----- -0.610 ----- -2.367 13.535 -0.824 RESID 24 (I): ----- -0.014 ----- -1.155 0.125 -0.495 RESID 25 (P): ----- 0.223 ----- 0.646 1.878 ----- RESID 26 (G): ----- ----- ----- 2.205 ----- -0.338 RESID 27 (D): ----- 0.203 ----- -1.634 -2.391 -0.073 RESID 28 (P): ----- -0.126 ----- 0.646 2.397 ----- RESID 29 (Y): ----- 0.894 ----- -0.842 0.584 -0.468 RESID 30 (G): ----- ----- ----- 2.577 ----- -0.575 RESID 31 (I): ----- -0.187 ----- 1.722 -0.469 0.333 RESID 32 (C): ----- -0.125 ----- -2.961 16.489 -0.434 RESID 33 (Y): ----- 0.229 ----- 0.618 1.426 0.012 RESID 34 (I): ----- 0.034 ----- 0.182 0.548 -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 36 Average Difference: 0.050 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.134 ppm Count: 32 Average Difference: 0.082 +/- 2.166 ppm DATA CS_STAT_INFO CB RMS: 7.943 ppm Count: 28 Average Difference: -3.458 +/- 7.282 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 25 Average Difference: 0.194 +/- 0.452 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.874 0.127 RESID 3 (C): CA 52.412 52.412 55.773 -3.361 RESID 3 (C): CB 42.621 42.621 27.133 15.488 RESID 3 (C): H 7.856 7.856 8.172 -0.316 RESID 4 (P): HA 4.509 4.509 4.519 -0.010 RESID 4 (P): CA 63.067 63.067 62.944 0.124 RESID 4 (P): CB 32.809 32.809 32.900 -0.091 RESID 5 (G): CA 42.323 42.323 43.569 -1.246 RESID 5 (G): H 7.965 7.965 7.917 0.048 RESID 6 (E): HA 3.696 3.696 4.054 -0.358 RESID 6 (E): CA 57.573 57.573 56.996 0.577 RESID 6 (E): CB 28.487 28.487 29.654 -1.167 RESID 6 (E): H 8.365 8.365 8.260 0.105 RESID 7 (G): CA 45.656 45.656 44.901 0.755 RESID 7 (G): H 9.294 9.294 8.640 0.654 RESID 8 (E): HA 4.543 4.543 4.480 0.063 RESID 8 (E): CA 54.859 54.859 53.943 0.916 RESID 8 (E): CB 30.739 30.739 32.739 -2.000 RESID 8 (E): H 7.948 7.948 7.898 0.050 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 56.002 0.891 RESID 9 (Q): CB 34.791 34.791 29.538 5.253 RESID 9 (Q): H 8.483 8.483 8.475 0.008 RESID 10 (C): HA 5.148 5.148 5.387 -0.239 RESID 10 (C): CA 53.615 53.615 55.436 -1.821 RESID 10 (C): CB 51.227 51.227 28.961 22.266 RESID 10 (C): H 8.509 8.509 9.074 -0.565 RESID 11 (D): HA 5.233 5.233 4.769 0.464 RESID 11 (D): CA 52.552 52.552 52.245 0.306 RESID 11 (D): CB 41.485 41.485 42.686 -1.201 RESID 11 (D): H 7.738 7.738 8.528 -0.790 RESID 12 (V): HA 3.674 3.674 4.137 -0.463 RESID 12 (V): CA 65.617 65.617 63.342 2.275 RESID 12 (V): CB 32.012 32.012 31.249 0.763 RESID 12 (V): H 8.595 8.595 7.971 0.624 RESID 13 (E): HA 4.262 4.262 4.306 -0.044 RESID 13 (E): CA 59.667 59.667 58.411 1.256 RESID 13 (E): CB 28.487 28.487 31.010 -2.523 RESID 13 (E): H 7.937 7.937 7.847 0.090 RESID 14 (F): HA 4.769 4.769 4.657 0.112 RESID 14 (F): CA 59.139 59.139 58.366 0.773 RESID 14 (F): CB 42.714 42.714 41.656 1.058 RESID 15 (N): HA 5.216 5.216 5.211 0.005 RESID 15 (N): CA 51.599 51.599 50.364 1.235 RESID 15 (N): CB 39.111 39.111 40.185 -1.074 RESID 15 (N): H 8.602 8.602 8.753 -0.151 RESID 16 (P): HA 4.156 4.156 4.808 -0.652 RESID 16 (P): CA 63.043 63.043 61.664 1.379 RESID 16 (P): CB 28.481 28.481 33.520 -5.039 RESID 17 (C): HA 4.410 4.410 4.478 -0.068 RESID 17 (C): CA 56.207 56.207 58.939 -2.732 RESID 17 (C): CB 43.242 43.242 26.157 17.085 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.742 0.019 RESID 18 (C): CA 52.558 52.558 58.423 -5.865 RESID 18 (C): CB 38.522 38.522 24.889 13.633 RESID 18 (C): H 8.830 8.830 8.798 0.032 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.957 0.732 RESID 19 (P): CB 30.949 30.949 30.410 0.539 RESID 20 (P): HA 4.782 4.782 4.386 0.396 RESID 20 (P): CA 63.893 63.893 63.550 0.343 RESID 20 (P): CB 31.562 31.562 29.630 1.932 RESID 21 (L): HA 4.374 4.374 5.053 -0.679 RESID 21 (L): CA 56.680 56.680 53.020 3.660 RESID 21 (L): CB 41.891 41.891 45.376 -3.485 RESID 21 (L): H 8.825 8.825 8.412 0.413 RESID 22 (T): HA 4.507 4.507 4.620 -0.113 RESID 22 (T): CA 61.221 61.221 60.288 0.932 RESID 22 (T): CB 71.220 71.220 71.594 -0.374 RESID 22 (T): H 8.833 8.833 9.076 -0.243 RESID 23 (C): HA 4.691 4.691 5.373 -0.682 RESID 23 (C): CA 55.375 55.375 57.521 -2.146 RESID 23 (C): CB 40.173 40.173 26.498 13.675 RESID 23 (C): H 7.992 7.992 8.793 -0.801 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.717 -1.138 RESID 24 (I): CB 41.096 41.096 40.959 0.137 RESID 24 (I): H 8.831 8.831 9.322 -0.491 RESID 25 (P): HA 4.591 4.591 4.372 0.219 RESID 25 (P): CA 64.645 64.645 63.994 0.651 RESID 25 (P): CB 34.342 34.342 32.456 1.886 RESID 26 (G): CA 47.367 47.367 45.108 2.259 RESID 26 (G): H 7.882 7.882 8.160 -0.278 RESID 27 (D): HA 5.087 5.087 4.863 0.224 RESID 27 (D): CA 51.059 51.059 52.646 -1.587 RESID 27 (D): CB 38.844 38.844 41.450 -2.606 RESID 27 (D): H 7.730 7.730 7.845 -0.115 RESID 28 (P): HA 4.293 4.293 4.461 -0.168 RESID 28 (P): CA 63.747 63.747 63.416 0.331 RESID 28 (P): CB 34.603 34.603 32.153 2.450 RESID 29 (Y): HA 5.436 5.436 4.534 0.902 RESID 29 (Y): CA 57.706 57.706 58.575 -0.869 RESID 29 (Y): CB 40.794 40.794 40.171 0.623 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.680 2.566 RESID 30 (G): H 8.457 8.457 8.974 -0.517 RESID 31 (I): HA 4.790 4.790 5.105 -0.315 RESID 31 (I): CA 59.121 59.121 57.335 1.786 RESID 31 (I): CB 41.503 41.503 42.003 -0.500 RESID 31 (I): H 8.636 8.636 8.287 0.349 RESID 32 (C): HA 5.183 5.183 5.307 -0.124 RESID 32 (C): CA 55.648 55.648 58.497 -2.849 RESID 32 (C): CB 41.925 41.925 25.418 16.507 RESID 32 (C): H 8.187 8.187 8.616 -0.429 RESID 33 (Y): HA 4.954 4.954 4.738 0.216 RESID 33 (Y): CA 57.646 57.646 56.983 0.663 RESID 33 (Y): CB 43.476 43.476 42.132 1.344 RESID 33 (Y): H 9.324 9.324 9.318 0.006 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.801 0.202 RESID 34 (I): CB 39.718 39.718 39.177 0.541 RESID 34 (I): H 8.078 8.078 8.630 -0.552 N HA C CA CB H RESID 4 (P): ----- -0.010 ----- 0.124 -0.091 ----- RESID 5 (G): ----- ----- ----- -1.246 ----- 0.048 RESID 6 (E): ----- -0.358 ----- 0.577 -1.167 0.105 RESID 7 (G): ----- ----- ----- 0.755 ----- 0.654 RESID 8 (E): ----- 0.063 ----- 0.916 -2.000 0.050 RESID 9 (Q): ----- 0.074 ----- 0.891 5.253 0.008 RESID 10 (C): ----- -0.239 ----- -1.821 22.266 -0.565 RESID 11 (D): ----- 0.464 ----- 0.306 -1.201 -0.790 RESID 12 (V): ----- -0.463 ----- 2.275 0.763 0.624 RESID 13 (E): ----- -0.044 ----- 1.256 -2.523 0.090 RESID 14 (F): ----- 0.112 ----- 0.773 1.058 ----- RESID 15 (N): ----- 0.005 ----- 1.235 -1.074 -0.151 RESID 16 (P): ----- -0.652 ----- 1.379 -5.039 ----- RESID 17 (C): ----- -0.068 ----- -2.732 17.085 -1.056 RESID 18 (C): ----- 0.019 ----- -5.865 13.633 0.032 RESID 19 (P): ----- 0.165 ----- 0.732 0.539 ----- RESID 20 (P): ----- 0.396 ----- 0.343 1.932 ----- RESID 21 (L): ----- -0.679 ----- 3.660 -3.485 0.413 RESID 22 (T): ----- -0.113 ----- 0.932 -0.374 -0.243 RESID 23 (C): ----- -0.682 ----- -2.146 13.675 -0.801 RESID 24 (I): ----- -0.019 ----- -1.138 0.137 -0.491 RESID 25 (P): ----- 0.219 ----- 0.651 1.886 ----- RESID 26 (G): ----- ----- ----- 2.259 ----- -0.278 RESID 27 (D): ----- 0.224 ----- -1.587 -2.606 -0.115 RESID 28 (P): ----- -0.168 ----- 0.331 2.450 ----- RESID 29 (Y): ----- 0.902 ----- -0.869 0.623 -0.482 RESID 30 (G): ----- ----- ----- 2.566 ----- -0.517 RESID 31 (I): ----- -0.315 ----- 1.786 -0.500 0.349 RESID 32 (C): ----- -0.124 ----- -2.849 16.507 -0.429 RESID 33 (Y): ----- 0.216 ----- 0.663 1.344 0.006 RESID 34 (I): ----- 0.032 ----- 0.202 0.541 -0.552 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 36 Average Difference: 0.072 +/- 0.388 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: 1.933 ppm Count: 32 Average Difference: -0.031 +/- 1.963 ppm DATA CS_STAT_INFO CB RMS: 7.967 ppm Count: 28 Average Difference: -3.397 +/- 7.339 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 25 Average Difference: 0.176 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.864 0.137 RESID 3 (C): CA 52.412 52.412 55.814 -3.402 RESID 3 (C): CB 42.621 42.621 27.102 15.519 RESID 3 (C): H 7.856 7.856 8.172 -0.316 RESID 4 (P): HA 4.509 4.509 4.527 -0.018 RESID 4 (P): CA 63.067 63.067 62.957 0.110 RESID 4 (P): CB 32.809 32.809 32.876 -0.067 RESID 5 (G): CA 42.323 42.323 43.582 -1.259 RESID 5 (G): H 7.965 7.965 7.921 0.044 RESID 6 (E): HA 3.696 3.696 4.049 -0.353 RESID 6 (E): CA 57.573 57.573 57.023 0.550 RESID 6 (E): CB 28.487 28.487 29.641 -1.154 RESID 6 (E): H 8.365 8.365 8.263 0.102 RESID 7 (G): CA 45.656 45.656 44.891 0.765 RESID 7 (G): H 9.294 9.294 8.641 0.653 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.940 0.919 RESID 8 (E): CB 30.739 30.739 32.723 -1.984 RESID 8 (E): H 7.948 7.948 7.873 0.075 RESID 9 (Q): HA 4.800 4.800 4.712 0.088 RESID 9 (Q): CA 56.893 56.893 56.052 0.841 RESID 9 (Q): CB 34.791 34.791 29.594 5.197 RESID 9 (Q): H 8.483 8.483 8.474 0.009 RESID 10 (C): HA 5.148 5.148 5.384 -0.236 RESID 10 (C): CA 53.615 53.615 55.462 -1.847 RESID 10 (C): CB 51.227 51.227 29.027 22.200 RESID 10 (C): H 8.509 8.509 9.080 -0.571 RESID 11 (D): HA 5.233 5.233 4.769 0.464 RESID 11 (D): CA 52.552 52.552 52.248 0.304 RESID 11 (D): CB 41.485 41.485 42.680 -1.195 RESID 11 (D): H 7.738 7.738 8.531 -0.793 RESID 12 (V): HA 3.674 3.674 4.135 -0.461 RESID 12 (V): CA 65.617 65.617 63.345 2.272 RESID 12 (V): CB 32.012 32.012 31.244 0.768 RESID 12 (V): H 8.595 8.595 7.976 0.619 RESID 13 (E): HA 4.262 4.262 4.306 -0.044 RESID 13 (E): CA 59.667 59.667 58.412 1.255 RESID 13 (E): CB 28.487 28.487 31.006 -2.519 RESID 13 (E): H 7.937 7.937 7.846 0.091 RESID 14 (F): HA 4.769 4.769 4.657 0.112 RESID 14 (F): CA 59.139 59.139 58.367 0.772 RESID 14 (F): CB 42.714 42.714 41.661 1.053 RESID 15 (N): HA 5.216 5.216 5.211 0.005 RESID 15 (N): CA 51.599 51.599 50.370 1.229 RESID 15 (N): CB 39.111 39.111 40.189 -1.078 RESID 15 (N): H 8.602 8.602 8.752 -0.150 RESID 16 (P): HA 4.156 4.156 4.808 -0.652 RESID 16 (P): CA 63.043 63.043 61.667 1.376 RESID 16 (P): CB 28.481 28.481 33.514 -5.033 RESID 17 (C): HA 4.410 4.410 4.475 -0.065 RESID 17 (C): CA 56.207 56.207 58.945 -2.738 RESID 17 (C): CB 43.242 43.242 26.152 17.090 RESID 17 (C): H 7.125 7.125 8.182 -1.057 RESID 18 (C): HA 4.761 4.761 4.741 0.020 RESID 18 (C): CA 52.558 52.558 58.424 -5.866 RESID 18 (C): CB 38.522 38.522 24.889 13.633 RESID 18 (C): H 8.830 8.830 8.796 0.034 RESID 19 (P): HA 4.908 4.908 4.744 0.164 RESID 19 (P): CA 61.689 61.689 60.952 0.737 RESID 19 (P): CB 30.949 30.949 30.413 0.536 RESID 20 (P): HA 4.782 4.782 4.384 0.398 RESID 20 (P): CA 63.893 63.893 63.552 0.341 RESID 20 (P): CB 31.562 31.562 29.631 1.931 RESID 21 (L): HA 4.374 4.374 5.031 -0.657 RESID 21 (L): CA 56.680 56.680 52.969 3.711 RESID 21 (L): CB 41.891 41.891 45.620 -3.729 RESID 21 (L): H 8.825 8.825 8.428 0.397 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.964 1.257 RESID 22 (T): CB 71.220 71.220 70.974 0.246 RESID 22 (T): H 8.833 8.833 9.074 -0.241 RESID 23 (C): HA 4.691 4.691 5.341 -0.650 RESID 23 (C): CA 55.375 55.375 57.593 -2.218 RESID 23 (C): CB 40.173 40.173 26.469 13.704 RESID 23 (C): H 7.992 7.992 8.848 -0.856 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.714 -1.135 RESID 24 (I): CB 41.096 41.096 40.954 0.142 RESID 24 (I): H 8.831 8.831 9.321 -0.490 RESID 25 (P): HA 4.591 4.591 4.372 0.219 RESID 25 (P): CA 64.645 64.645 63.994 0.651 RESID 25 (P): CB 34.342 34.342 32.455 1.887 RESID 26 (G): CA 47.367 47.367 45.110 2.257 RESID 26 (G): H 7.882 7.882 8.161 -0.279 RESID 27 (D): HA 5.087 5.087 4.863 0.224 RESID 27 (D): CA 51.059 51.059 52.649 -1.590 RESID 27 (D): CB 38.844 38.844 41.456 -2.612 RESID 27 (D): H 7.730 7.730 7.845 -0.115 RESID 28 (P): HA 4.293 4.293 4.460 -0.167 RESID 28 (P): CA 63.747 63.747 63.418 0.329 RESID 28 (P): CB 34.603 34.603 32.153 2.450 RESID 29 (Y): HA 5.436 5.436 4.533 0.903 RESID 29 (Y): CA 57.706 57.706 58.575 -0.869 RESID 29 (Y): CB 40.794 40.794 40.169 0.625 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.673 2.573 RESID 30 (G): H 8.457 8.457 8.980 -0.523 RESID 31 (I): HA 4.790 4.790 5.078 -0.288 RESID 31 (I): CA 59.121 59.121 57.347 1.774 RESID 31 (I): CB 41.503 41.503 41.999 -0.496 RESID 31 (I): H 8.636 8.636 8.291 0.345 RESID 32 (C): HA 5.183 5.183 5.310 -0.127 RESID 32 (C): CA 55.648 55.648 58.489 -2.841 RESID 32 (C): CB 41.925 41.925 25.420 16.505 RESID 32 (C): H 8.187 8.187 8.645 -0.458 RESID 33 (Y): HA 4.954 4.954 4.741 0.213 RESID 33 (Y): CA 57.646 57.646 56.969 0.677 RESID 33 (Y): CB 43.476 43.476 42.148 1.327 RESID 33 (Y): H 9.324 9.324 9.317 0.007 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.802 0.201 RESID 34 (I): CB 39.718 39.718 39.174 0.544 RESID 34 (I): H 8.078 8.078 8.631 -0.553 N HA C CA CB H RESID 4 (P): ----- -0.018 ----- 0.110 -0.067 ----- RESID 5 (G): ----- ----- ----- -1.259 ----- 0.044 RESID 6 (E): ----- -0.353 ----- 0.550 -1.154 0.102 RESID 7 (G): ----- ----- ----- 0.765 ----- 0.653 RESID 8 (E): ----- 0.060 ----- 0.919 -1.984 0.075 RESID 9 (Q): ----- 0.088 ----- 0.841 5.197 0.009 RESID 10 (C): ----- -0.236 ----- -1.847 22.200 -0.571 RESID 11 (D): ----- 0.464 ----- 0.304 -1.195 -0.793 RESID 12 (V): ----- -0.461 ----- 2.272 0.768 0.619 RESID 13 (E): ----- -0.044 ----- 1.255 -2.519 0.091 RESID 14 (F): ----- 0.112 ----- 0.772 1.053 ----- RESID 15 (N): ----- 0.005 ----- 1.229 -1.078 -0.150 RESID 16 (P): ----- -0.652 ----- 1.376 -5.033 ----- RESID 17 (C): ----- -0.065 ----- -2.738 17.090 -1.057 RESID 18 (C): ----- 0.020 ----- -5.866 13.633 0.034 RESID 19 (P): ----- 0.164 ----- 0.737 0.536 ----- RESID 20 (P): ----- 0.398 ----- 0.341 1.931 ----- RESID 21 (L): ----- -0.657 ----- 3.711 -3.729 0.397 RESID 22 (T): ----- -0.143 ----- 1.257 0.246 -0.241 RESID 23 (C): ----- -0.650 ----- -2.218 13.704 -0.856 RESID 24 (I): ----- -0.019 ----- -1.135 0.142 -0.490 RESID 25 (P): ----- 0.219 ----- 0.651 1.887 ----- RESID 26 (G): ----- ----- ----- 2.257 ----- -0.279 RESID 27 (D): ----- 0.224 ----- -1.590 -2.612 -0.115 RESID 28 (P): ----- -0.167 ----- 0.329 2.450 ----- RESID 29 (Y): ----- 0.903 ----- -0.869 0.625 -0.482 RESID 30 (G): ----- ----- ----- 2.573 ----- -0.523 RESID 31 (I): ----- -0.288 ----- 1.774 -0.496 0.345 RESID 32 (C): ----- -0.127 ----- -2.841 16.505 -0.458 RESID 33 (Y): ----- 0.213 ----- 0.677 1.327 0.007 RESID 34 (I): ----- 0.032 ----- 0.201 0.544 -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 36 Average Difference: 0.070 +/- 0.386 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: 1.946 ppm Count: 32 Average Difference: -0.035 +/- 1.977 ppm DATA CS_STAT_INFO CB RMS: 7.967 ppm Count: 28 Average Difference: -3.410 +/- 7.332 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 25 Average Difference: 0.180 +/- 0.440 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.809 0.192 RESID 3 (C): CA 52.412 52.412 55.593 -3.181 RESID 3 (C): CB 42.621 42.621 27.869 14.752 RESID 3 (C): H 7.856 7.856 8.290 -0.434 RESID 4 (P): HA 4.509 4.509 4.519 -0.010 RESID 4 (P): CA 63.067 63.067 62.953 0.114 RESID 4 (P): CB 32.809 32.809 32.892 -0.083 RESID 5 (G): CA 42.323 42.323 43.565 -1.242 RESID 5 (G): H 7.965 7.965 7.914 0.051 RESID 6 (E): HA 3.696 3.696 4.051 -0.355 RESID 6 (E): CA 57.573 57.573 57.010 0.563 RESID 6 (E): CB 28.487 28.487 29.648 -1.161 RESID 6 (E): H 8.365 8.365 8.261 0.104 RESID 7 (G): CA 45.656 45.656 44.900 0.756 RESID 7 (G): H 9.294 9.294 8.638 0.656 RESID 8 (E): HA 4.543 4.543 4.480 0.063 RESID 8 (E): CA 54.859 54.859 53.945 0.914 RESID 8 (E): CB 30.739 30.739 32.740 -2.001 RESID 8 (E): H 7.948 7.948 7.894 0.054 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 56.002 0.891 RESID 9 (Q): CB 34.791 34.791 29.543 5.248 RESID 9 (Q): H 8.483 8.483 8.474 0.009 RESID 10 (C): HA 5.148 5.148 5.382 -0.234 RESID 10 (C): CA 53.615 53.615 55.438 -1.823 RESID 10 (C): CB 51.227 51.227 28.961 22.266 RESID 10 (C): H 8.509 8.509 9.076 -0.567 RESID 11 (D): HA 5.233 5.233 4.768 0.465 RESID 11 (D): CA 52.552 52.552 52.249 0.302 RESID 11 (D): CB 41.485 41.485 42.682 -1.197 RESID 11 (D): H 7.738 7.738 8.529 -0.791 RESID 12 (V): HA 3.674 3.674 4.137 -0.463 RESID 12 (V): CA 65.617 65.617 63.344 2.273 RESID 12 (V): CB 32.012 32.012 31.252 0.760 RESID 12 (V): H 8.595 8.595 7.974 0.621 RESID 13 (E): HA 4.262 4.262 4.304 -0.042 RESID 13 (E): CA 59.667 59.667 58.422 1.245 RESID 13 (E): CB 28.487 28.487 31.003 -2.516 RESID 13 (E): H 7.937 7.937 7.846 0.091 RESID 14 (F): HA 4.769 4.769 4.656 0.113 RESID 14 (F): CA 59.139 59.139 58.372 0.767 RESID 14 (F): CB 42.714 42.714 41.654 1.060 RESID 15 (N): HA 5.216 5.216 5.214 0.002 RESID 15 (N): CA 51.599 51.599 50.473 1.126 RESID 15 (N): CB 39.111 39.111 40.218 -1.107 RESID 15 (N): H 8.602 8.602 8.737 -0.135 RESID 16 (P): HA 4.156 4.156 4.808 -0.652 RESID 16 (P): CA 63.043 63.043 61.666 1.377 RESID 16 (P): CB 28.481 28.481 33.513 -5.032 RESID 17 (C): HA 4.410 4.410 4.477 -0.067 RESID 17 (C): CA 56.207 56.207 58.943 -2.736 RESID 17 (C): CB 43.242 43.242 26.152 17.090 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.741 0.020 RESID 18 (C): CA 52.558 52.558 58.423 -5.865 RESID 18 (C): CB 38.522 38.522 24.887 13.635 RESID 18 (C): H 8.830 8.830 8.798 0.032 RESID 19 (P): HA 4.908 4.908 4.744 0.164 RESID 19 (P): CA 61.689 61.689 60.951 0.738 RESID 19 (P): CB 30.949 30.949 30.413 0.536 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.550 0.343 RESID 20 (P): CB 31.562 31.562 29.631 1.931 RESID 21 (L): HA 4.374 4.374 5.052 -0.678 RESID 21 (L): CA 56.680 56.680 53.019 3.661 RESID 21 (L): CB 41.891 41.891 45.377 -3.486 RESID 21 (L): H 8.825 8.825 8.413 0.412 RESID 22 (T): HA 4.507 4.507 4.620 -0.113 RESID 22 (T): CA 61.221 61.221 60.290 0.931 RESID 22 (T): CB 71.220 71.220 71.594 -0.374 RESID 22 (T): H 8.833 8.833 9.076 -0.243 RESID 23 (C): HA 4.691 4.691 5.373 -0.682 RESID 23 (C): CA 55.375 55.375 57.516 -2.141 RESID 23 (C): CB 40.173 40.173 26.504 13.669 RESID 23 (C): H 7.992 7.992 8.792 -0.800 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.713 -1.134 RESID 24 (I): CB 41.096 41.096 40.950 0.145 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.371 0.220 RESID 25 (P): CA 64.645 64.645 63.999 0.646 RESID 25 (P): CB 34.342 34.342 32.453 1.889 RESID 26 (G): CA 47.367 47.367 45.181 2.186 RESID 26 (G): H 7.882 7.882 8.222 -0.340 RESID 27 (D): HA 5.087 5.087 4.885 0.202 RESID 27 (D): CA 51.059 51.059 52.684 -1.625 RESID 27 (D): CB 38.844 38.844 41.223 -2.379 RESID 27 (D): H 7.730 7.730 7.803 -0.073 RESID 28 (P): HA 4.293 4.293 4.423 -0.130 RESID 28 (P): CA 63.747 63.747 63.095 0.652 RESID 28 (P): CB 34.603 34.603 32.209 2.394 RESID 29 (Y): HA 5.436 5.436 4.535 0.901 RESID 29 (Y): CA 57.706 57.706 58.570 -0.864 RESID 29 (Y): CB 40.794 40.794 40.171 0.623 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.680 2.566 RESID 30 (G): H 8.457 8.457 8.974 -0.517 RESID 31 (I): HA 4.790 4.790 5.102 -0.312 RESID 31 (I): CA 59.121 59.121 57.335 1.786 RESID 31 (I): CB 41.503 41.503 42.000 -0.497 RESID 31 (I): H 8.636 8.636 8.288 0.348 RESID 32 (C): HA 5.183 5.183 5.306 -0.123 RESID 32 (C): CA 55.648 55.648 58.501 -2.853 RESID 32 (C): CB 41.925 41.925 25.416 16.509 RESID 32 (C): H 8.187 8.187 8.617 -0.430 RESID 33 (Y): HA 4.954 4.954 4.740 0.214 RESID 33 (Y): CA 57.646 57.646 56.976 0.670 RESID 33 (Y): CB 43.476 43.476 42.144 1.332 RESID 33 (Y): H 9.324 9.324 9.320 0.004 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.797 0.206 RESID 34 (I): CB 39.718 39.718 39.180 0.538 RESID 34 (I): H 8.078 8.078 8.629 -0.551 N HA C CA CB H RESID 4 (P): ----- -0.010 ----- 0.114 -0.083 ----- RESID 5 (G): ----- ----- ----- -1.242 ----- 0.051 RESID 6 (E): ----- -0.355 ----- 0.563 -1.161 0.104 RESID 7 (G): ----- ----- ----- 0.756 ----- 0.656 RESID 8 (E): ----- 0.063 ----- 0.914 -2.001 0.054 RESID 9 (Q): ----- 0.074 ----- 0.891 5.248 0.009 RESID 10 (C): ----- -0.234 ----- -1.823 22.266 -0.567 RESID 11 (D): ----- 0.465 ----- 0.302 -1.197 -0.791 RESID 12 (V): ----- -0.463 ----- 2.273 0.760 0.621 RESID 13 (E): ----- -0.042 ----- 1.245 -2.516 0.091 RESID 14 (F): ----- 0.113 ----- 0.767 1.060 ----- RESID 15 (N): ----- 0.002 ----- 1.126 -1.107 -0.135 RESID 16 (P): ----- -0.652 ----- 1.377 -5.032 ----- RESID 17 (C): ----- -0.067 ----- -2.736 17.090 -1.056 RESID 18 (C): ----- 0.020 ----- -5.865 13.635 0.032 RESID 19 (P): ----- 0.164 ----- 0.738 0.536 ----- RESID 20 (P): ----- 0.397 ----- 0.343 1.931 ----- RESID 21 (L): ----- -0.678 ----- 3.661 -3.486 0.412 RESID 22 (T): ----- -0.113 ----- 0.931 -0.374 -0.243 RESID 23 (C): ----- -0.682 ----- -2.141 13.669 -0.800 RESID 24 (I): ----- -0.019 ----- -1.134 0.145 -0.492 RESID 25 (P): ----- 0.220 ----- 0.646 1.889 ----- RESID 26 (G): ----- ----- ----- 2.186 ----- -0.340 RESID 27 (D): ----- 0.202 ----- -1.625 -2.379 -0.073 RESID 28 (P): ----- -0.130 ----- 0.652 2.394 ----- RESID 29 (Y): ----- 0.901 ----- -0.864 0.623 -0.482 RESID 30 (G): ----- ----- ----- 2.566 ----- -0.517 RESID 31 (I): ----- -0.312 ----- 1.786 -0.497 0.348 RESID 32 (C): ----- -0.123 ----- -2.853 16.509 -0.430 RESID 33 (Y): ----- 0.214 ----- 0.670 1.332 0.004 RESID 34 (I): ----- 0.032 ----- 0.206 0.538 -0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 36 Average Difference: 0.069 +/- 0.388 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: 1.922 ppm Count: 32 Average Difference: -0.039 +/- 1.952 ppm DATA CS_STAT_INFO CB RMS: 7.914 ppm Count: 28 Average Difference: -3.377 +/- 7.289 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 25 Average Difference: 0.181 +/- 0.439 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.794 0.207 RESID 3 (C): CA 52.412 52.412 56.282 -3.870 RESID 3 (C): CB 42.621 42.621 27.630 14.991 RESID 3 (C): H 7.856 7.856 8.362 -0.506 RESID 4 (P): HA 4.509 4.509 4.527 -0.018 RESID 4 (P): CA 63.067 63.067 62.962 0.106 RESID 4 (P): CB 32.809 32.809 32.874 -0.065 RESID 5 (G): CA 42.323 42.323 43.583 -1.260 RESID 5 (G): H 7.965 7.965 7.924 0.041 RESID 6 (E): HA 3.696 3.696 4.050 -0.354 RESID 6 (E): CA 57.573 57.573 57.015 0.558 RESID 6 (E): CB 28.487 28.487 29.642 -1.155 RESID 6 (E): H 8.365 8.365 8.263 0.102 RESID 7 (G): CA 45.656 45.656 44.890 0.766 RESID 7 (G): H 9.294 9.294 8.644 0.650 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.944 0.915 RESID 8 (E): CB 30.739 30.739 32.721 -1.982 RESID 8 (E): H 7.948 7.948 7.874 0.074 RESID 9 (Q): HA 4.800 4.800 4.714 0.086 RESID 9 (Q): CA 56.893 56.893 56.050 0.843 RESID 9 (Q): CB 34.791 34.791 29.595 5.196 RESID 9 (Q): H 8.483 8.483 8.473 0.010 RESID 10 (C): HA 5.148 5.148 5.380 -0.232 RESID 10 (C): CA 53.615 53.615 55.466 -1.851 RESID 10 (C): CB 51.227 51.227 29.035 22.192 RESID 10 (C): H 8.509 8.509 9.085 -0.576 RESID 11 (D): HA 5.233 5.233 4.728 0.505 RESID 11 (D): CA 52.552 52.552 52.131 0.421 RESID 11 (D): CB 41.485 41.485 42.763 -1.278 RESID 11 (D): H 7.738 7.738 8.589 -0.851 RESID 12 (V): HA 3.674 3.674 4.154 -0.480 RESID 12 (V): CA 65.617 65.617 62.913 2.704 RESID 12 (V): CB 32.012 32.012 30.574 1.438 RESID 12 (V): H 8.595 8.595 8.009 0.586 RESID 13 (E): HA 4.262 4.262 4.309 -0.047 RESID 13 (E): CA 59.667 59.667 58.341 1.326 RESID 13 (E): CB 28.487 28.487 31.091 -2.604 RESID 13 (E): H 7.937 7.937 7.815 0.122 RESID 14 (F): HA 4.769 4.769 4.656 0.113 RESID 14 (F): CA 59.139 59.139 58.368 0.771 RESID 14 (F): CB 42.714 42.714 41.653 1.061 RESID 15 (N): HA 5.216 5.216 5.215 0.001 RESID 15 (N): CA 51.599 51.599 50.473 1.126 RESID 15 (N): CB 39.111 39.111 40.221 -1.110 RESID 15 (N): H 8.602 8.602 8.735 -0.133 RESID 16 (P): HA 4.156 4.156 4.809 -0.653 RESID 16 (P): CA 63.043 63.043 61.666 1.377 RESID 16 (P): CB 28.481 28.481 33.513 -5.032 RESID 17 (C): HA 4.410 4.410 4.476 -0.066 RESID 17 (C): CA 56.207 56.207 58.941 -2.734 RESID 17 (C): CB 43.242 43.242 26.149 17.093 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.739 0.022 RESID 18 (C): CA 52.558 52.558 58.430 -5.872 RESID 18 (C): CB 38.522 38.522 24.884 13.638 RESID 18 (C): H 8.830 8.830 8.796 0.034 RESID 19 (P): HA 4.908 4.908 4.744 0.164 RESID 19 (P): CA 61.689 61.689 60.952 0.737 RESID 19 (P): CB 30.949 30.949 30.415 0.534 RESID 20 (P): HA 4.782 4.782 4.384 0.398 RESID 20 (P): CA 63.893 63.893 63.553 0.340 RESID 20 (P): CB 31.562 31.562 29.633 1.929 RESID 21 (L): HA 4.374 4.374 5.049 -0.675 RESID 21 (L): CA 56.680 56.680 53.016 3.664 RESID 21 (L): CB 41.891 41.891 45.373 -3.482 RESID 21 (L): H 8.825 8.825 8.410 0.415 RESID 22 (T): HA 4.507 4.507 4.620 -0.113 RESID 22 (T): CA 61.221 61.221 60.289 0.931 RESID 22 (T): CB 71.220 71.220 71.593 -0.373 RESID 22 (T): H 8.833 8.833 9.074 -0.241 RESID 23 (C): HA 4.691 4.691 5.374 -0.683 RESID 23 (C): CA 55.375 55.375 57.517 -2.142 RESID 23 (C): CB 40.173 40.173 26.501 13.672 RESID 23 (C): H 7.992 7.992 8.793 -0.801 RESID 24 (I): HA 4.650 4.650 4.670 -0.020 RESID 24 (I): CA 57.579 57.579 58.712 -1.133 RESID 24 (I): CB 41.096 41.096 40.951 0.145 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.371 0.220 RESID 25 (P): CA 64.645 64.645 63.998 0.647 RESID 25 (P): CB 34.342 34.342 32.453 1.889 RESID 26 (G): CA 47.367 47.367 45.108 2.259 RESID 26 (G): H 7.882 7.882 8.161 -0.279 RESID 27 (D): HA 5.087 5.087 4.863 0.224 RESID 27 (D): CA 51.059 51.059 52.649 -1.590 RESID 27 (D): CB 38.844 38.844 41.452 -2.608 RESID 27 (D): H 7.730 7.730 7.844 -0.114 RESID 28 (P): HA 4.293 4.293 4.460 -0.167 RESID 28 (P): CA 63.747 63.747 63.420 0.327 RESID 28 (P): CB 34.603 34.603 32.153 2.450 RESID 29 (Y): HA 5.436 5.436 4.533 0.903 RESID 29 (Y): CA 57.706 57.706 58.576 -0.870 RESID 29 (Y): CB 40.794 40.794 40.172 0.622 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.672 2.574 RESID 30 (G): H 8.457 8.457 8.982 -0.525 RESID 31 (I): HA 4.790 4.790 5.077 -0.287 RESID 31 (I): CA 59.121 59.121 57.348 1.773 RESID 31 (I): CB 41.503 41.503 42.005 -0.502 RESID 31 (I): H 8.636 8.636 8.291 0.345 RESID 32 (C): HA 5.183 5.183 5.310 -0.127 RESID 32 (C): CA 55.648 55.648 58.487 -2.839 RESID 32 (C): CB 41.925 41.925 25.423 16.502 RESID 32 (C): H 8.187 8.187 8.645 -0.458 RESID 33 (Y): HA 4.954 4.954 4.741 0.213 RESID 33 (Y): CA 57.646 57.646 56.969 0.677 RESID 33 (Y): CB 43.476 43.476 42.150 1.326 RESID 33 (Y): H 9.324 9.324 9.318 0.006 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.805 0.198 RESID 34 (I): CB 39.718 39.718 39.173 0.545 RESID 34 (I): H 8.078 8.078 8.631 -0.553 N HA C CA CB H RESID 4 (P): ----- -0.018 ----- 0.106 -0.065 ----- RESID 5 (G): ----- ----- ----- -1.260 ----- 0.041 RESID 6 (E): ----- -0.354 ----- 0.558 -1.155 0.102 RESID 7 (G): ----- ----- ----- 0.766 ----- 0.650 RESID 8 (E): ----- 0.060 ----- 0.915 -1.982 0.074 RESID 9 (Q): ----- 0.086 ----- 0.843 5.196 0.010 RESID 10 (C): ----- -0.232 ----- -1.851 22.192 -0.576 RESID 11 (D): ----- 0.505 ----- 0.421 -1.278 -0.851 RESID 12 (V): ----- -0.480 ----- 2.704 1.438 0.586 RESID 13 (E): ----- -0.047 ----- 1.326 -2.604 0.122 RESID 14 (F): ----- 0.113 ----- 0.771 1.061 ----- RESID 15 (N): ----- 0.001 ----- 1.126 -1.110 -0.133 RESID 16 (P): ----- -0.653 ----- 1.377 -5.032 ----- RESID 17 (C): ----- -0.066 ----- -2.734 17.093 -1.056 RESID 18 (C): ----- 0.022 ----- -5.872 13.638 0.034 RESID 19 (P): ----- 0.164 ----- 0.737 0.534 ----- RESID 20 (P): ----- 0.398 ----- 0.340 1.929 ----- RESID 21 (L): ----- -0.675 ----- 3.664 -3.482 0.415 RESID 22 (T): ----- -0.113 ----- 0.931 -0.373 -0.241 RESID 23 (C): ----- -0.683 ----- -2.142 13.672 -0.801 RESID 24 (I): ----- -0.020 ----- -1.133 0.145 -0.492 RESID 25 (P): ----- 0.220 ----- 0.647 1.889 ----- RESID 26 (G): ----- ----- ----- 2.259 ----- -0.279 RESID 27 (D): ----- 0.224 ----- -1.590 -2.608 -0.114 RESID 28 (P): ----- -0.167 ----- 0.327 2.450 ----- RESID 29 (Y): ----- 0.903 ----- -0.870 0.622 -0.482 RESID 30 (G): ----- ----- ----- 2.574 ----- -0.525 RESID 31 (I): ----- -0.287 ----- 1.773 -0.502 0.345 RESID 32 (C): ----- -0.127 ----- -2.839 16.502 -0.458 RESID 33 (Y): ----- 0.213 ----- 0.677 1.326 0.006 RESID 34 (I): ----- 0.032 ----- 0.198 0.545 -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 36 Average Difference: 0.068 +/- 0.391 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: 1.980 ppm Count: 32 Average Difference: -0.027 +/- 2.012 ppm DATA CS_STAT_INFO CB RMS: 7.929 ppm Count: 28 Average Difference: -3.394 +/- 7.298 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 25 Average Difference: 0.187 +/- 0.443 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.632 0.369 RESID 3 (C): CA 52.412 52.412 57.049 -4.637 RESID 3 (C): CB 42.621 42.621 27.211 15.410 RESID 3 (C): H 7.856 7.856 8.338 -0.482 RESID 4 (P): HA 4.509 4.509 4.466 0.043 RESID 4 (P): CA 63.067 63.067 62.723 0.344 RESID 4 (P): CB 32.809 32.809 32.817 -0.008 RESID 5 (G): CA 42.323 42.323 43.650 -1.327 RESID 5 (G): H 7.965 7.965 8.194 -0.229 RESID 6 (E): HA 3.696 3.696 4.059 -0.363 RESID 6 (E): CA 57.573 57.573 57.064 0.509 RESID 6 (E): CB 28.487 28.487 29.662 -1.175 RESID 6 (E): H 8.365 8.365 8.264 0.101 RESID 7 (G): CA 45.656 45.656 44.956 0.700 RESID 7 (G): H 9.294 9.294 8.616 0.678 RESID 8 (E): HA 4.543 4.543 4.534 0.009 RESID 8 (E): CA 54.859 54.859 54.075 0.784 RESID 8 (E): CB 30.739 30.739 32.536 -1.797 RESID 8 (E): H 7.948 7.948 7.887 0.061 RESID 9 (Q): HA 4.800 4.800 4.720 0.080 RESID 9 (Q): CA 56.893 56.893 55.781 1.112 RESID 9 (Q): CB 34.791 34.791 29.638 5.153 RESID 9 (Q): H 8.483 8.483 8.501 -0.018 RESID 10 (C): HA 5.148 5.148 5.403 -0.255 RESID 10 (C): CA 53.615 53.615 55.433 -1.818 RESID 10 (C): CB 51.227 51.227 28.975 22.252 RESID 10 (C): H 8.509 8.509 9.078 -0.569 RESID 11 (D): HA 5.233 5.233 4.724 0.509 RESID 11 (D): CA 52.552 52.552 52.126 0.426 RESID 11 (D): CB 41.485 41.485 42.681 -1.196 RESID 11 (D): H 7.738 7.738 8.568 -0.830 RESID 12 (V): HA 3.674 3.674 4.151 -0.477 RESID 12 (V): CA 65.617 65.617 63.116 2.501 RESID 12 (V): CB 32.012 32.012 30.330 1.682 RESID 12 (V): H 8.595 8.595 8.072 0.523 RESID 13 (E): HA 4.262 4.262 4.320 -0.058 RESID 13 (E): CA 59.667 59.667 58.301 1.366 RESID 13 (E): CB 28.487 28.487 31.162 -2.675 RESID 13 (E): H 7.937 7.937 7.824 0.113 RESID 14 (F): HA 4.769 4.769 4.662 0.107 RESID 14 (F): CA 59.139 59.139 58.356 0.783 RESID 14 (F): CB 42.714 42.714 41.618 1.096 RESID 15 (N): HA 5.216 5.216 5.188 0.028 RESID 15 (N): CA 51.599 51.599 50.459 1.140 RESID 15 (N): CB 39.111 39.111 40.132 -1.021 RESID 15 (N): H 8.602 8.602 8.725 -0.123 RESID 16 (P): HA 4.156 4.156 4.816 -0.660 RESID 16 (P): CA 63.043 63.043 61.620 1.423 RESID 16 (P): CB 28.481 28.481 33.402 -4.921 RESID 17 (C): HA 4.410 4.410 4.529 -0.119 RESID 17 (C): CA 56.207 56.207 59.199 -2.992 RESID 17 (C): CB 43.242 43.242 25.448 17.794 RESID 17 (C): H 7.125 7.125 8.216 -1.091 RESID 18 (C): HA 4.761 4.761 4.549 0.212 RESID 18 (C): CA 52.558 52.558 59.419 -6.861 RESID 18 (C): CB 38.522 38.522 25.288 13.234 RESID 18 (C): H 8.830 8.830 8.867 -0.037 RESID 19 (P): HA 4.908 4.908 4.656 0.252 RESID 19 (P): CA 61.689 61.689 61.411 0.278 RESID 19 (P): CB 30.949 30.949 30.692 0.258 RESID 20 (P): HA 4.782 4.782 4.340 0.442 RESID 20 (P): CA 63.893 63.893 63.389 0.504 RESID 20 (P): CB 31.562 31.562 29.577 1.985 RESID 21 (L): HA 4.374 4.374 5.026 -0.652 RESID 21 (L): CA 56.680 56.680 52.991 3.689 RESID 21 (L): CB 41.891 41.891 44.984 -3.093 RESID 21 (L): H 8.825 8.825 8.374 0.451 RESID 22 (T): HA 4.507 4.507 4.622 -0.115 RESID 22 (T): CA 61.221 61.221 60.227 0.994 RESID 22 (T): CB 71.220 71.220 71.558 -0.338 RESID 22 (T): H 8.833 8.833 9.073 -0.240 RESID 23 (C): HA 4.691 4.691 5.380 -0.689 RESID 23 (C): CA 55.375 55.375 57.513 -2.138 RESID 23 (C): CB 40.173 40.173 26.514 13.659 RESID 23 (C): H 7.992 7.992 8.788 -0.796 RESID 24 (I): HA 4.650 4.650 4.665 -0.015 RESID 24 (I): CA 57.579 57.579 58.717 -1.138 RESID 24 (I): CB 41.096 41.096 40.955 0.141 RESID 24 (I): H 8.831 8.831 9.325 -0.494 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.998 0.647 RESID 25 (P): CB 34.342 34.342 32.458 1.884 RESID 26 (G): CA 47.367 47.367 45.167 2.200 RESID 26 (G): H 7.882 7.882 8.220 -0.338 RESID 27 (D): HA 5.087 5.087 4.883 0.204 RESID 27 (D): CA 51.059 51.059 52.688 -1.629 RESID 27 (D): CB 38.844 38.844 41.243 -2.399 RESID 27 (D): H 7.730 7.730 7.801 -0.071 RESID 28 (P): HA 4.293 4.293 4.419 -0.126 RESID 28 (P): CA 63.747 63.747 63.103 0.644 RESID 28 (P): CB 34.603 34.603 32.207 2.396 RESID 29 (Y): HA 5.436 5.436 4.548 0.888 RESID 29 (Y): CA 57.706 57.706 58.503 -0.797 RESID 29 (Y): CB 40.794 40.794 40.238 0.556 RESID 29 (Y): H 7.422 7.422 7.889 -0.467 RESID 30 (G): CA 47.246 47.246 44.673 2.573 RESID 30 (G): H 8.457 8.457 9.002 -0.545 RESID 31 (I): HA 4.790 4.790 5.101 -0.311 RESID 31 (I): CA 59.121 59.121 57.352 1.769 RESID 31 (I): CB 41.503 41.503 42.028 -0.525 RESID 31 (I): H 8.636 8.636 8.293 0.343 RESID 32 (C): HA 5.183 5.183 5.311 -0.128 RESID 32 (C): CA 55.648 55.648 58.560 -2.912 RESID 32 (C): CB 41.925 41.925 25.458 16.467 RESID 32 (C): H 8.187 8.187 8.634 -0.447 RESID 33 (Y): HA 4.954 4.954 4.738 0.216 RESID 33 (Y): CA 57.646 57.646 57.052 0.594 RESID 33 (Y): CB 43.476 43.476 42.065 1.411 RESID 33 (Y): H 9.324 9.324 9.317 0.007 RESID 34 (I): HA 4.393 4.393 4.410 -0.017 RESID 34 (I): CA 61.003 61.003 60.403 0.600 RESID 34 (I): CB 39.718 39.718 39.357 0.361 RESID 34 (I): H 8.078 8.078 8.602 -0.524 N HA C CA CB H RESID 4 (P): ----- 0.043 ----- 0.344 -0.008 ----- RESID 5 (G): ----- ----- ----- -1.327 ----- -0.229 RESID 6 (E): ----- -0.363 ----- 0.509 -1.175 0.101 RESID 7 (G): ----- ----- ----- 0.700 ----- 0.678 RESID 8 (E): ----- 0.009 ----- 0.784 -1.797 0.061 RESID 9 (Q): ----- 0.080 ----- 1.112 5.153 -0.018 RESID 10 (C): ----- -0.255 ----- -1.818 22.252 -0.569 RESID 11 (D): ----- 0.509 ----- 0.426 -1.196 -0.830 RESID 12 (V): ----- -0.477 ----- 2.501 1.682 0.523 RESID 13 (E): ----- -0.058 ----- 1.366 -2.675 0.113 RESID 14 (F): ----- 0.107 ----- 0.783 1.096 ----- RESID 15 (N): ----- 0.028 ----- 1.140 -1.021 -0.123 RESID 16 (P): ----- -0.660 ----- 1.423 -4.921 ----- RESID 17 (C): ----- -0.119 ----- -2.992 17.794 -1.091 RESID 18 (C): ----- 0.212 ----- -6.861 13.234 -0.037 RESID 19 (P): ----- 0.252 ----- 0.278 0.258 ----- RESID 20 (P): ----- 0.442 ----- 0.504 1.985 ----- RESID 21 (L): ----- -0.652 ----- 3.689 -3.093 0.451 RESID 22 (T): ----- -0.115 ----- 0.994 -0.338 -0.240 RESID 23 (C): ----- -0.689 ----- -2.138 13.659 -0.796 RESID 24 (I): ----- -0.015 ----- -1.138 0.141 -0.494 RESID 25 (P): ----- 0.223 ----- 0.647 1.884 ----- RESID 26 (G): ----- ----- ----- 2.200 ----- -0.338 RESID 27 (D): ----- 0.204 ----- -1.629 -2.399 -0.071 RESID 28 (P): ----- -0.126 ----- 0.644 2.396 ----- RESID 29 (Y): ----- 0.888 ----- -0.797 0.556 -0.467 RESID 30 (G): ----- ----- ----- 2.573 ----- -0.545 RESID 31 (I): ----- -0.311 ----- 1.769 -0.525 0.343 RESID 32 (C): ----- -0.128 ----- -2.912 16.467 -0.447 RESID 33 (Y): ----- 0.216 ----- 0.594 1.411 0.007 RESID 34 (I): ----- -0.017 ----- 0.600 0.361 -0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 36 Average Difference: 0.057 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.138 ppm Count: 32 Average Difference: 0.021 +/- 2.172 ppm DATA CS_STAT_INFO CB RMS: 7.979 ppm Count: 28 Average Difference: -3.450 +/- 7.327 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 25 Average Difference: 0.201 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.656 0.345 RESID 3 (C): CA 52.412 52.412 56.981 -4.569 RESID 3 (C): CB 42.621 42.621 27.340 15.281 RESID 3 (C): H 7.856 7.856 8.350 -0.494 RESID 4 (P): HA 4.509 4.509 4.475 0.034 RESID 4 (P): CA 63.067 63.067 62.834 0.233 RESID 4 (P): CB 32.809 32.809 32.781 0.028 RESID 5 (G): CA 42.323 42.323 43.727 -1.404 RESID 5 (G): H 7.965 7.965 8.150 -0.185 RESID 6 (E): HA 3.696 3.696 4.081 -0.385 RESID 6 (E): CA 57.573 57.573 56.918 0.655 RESID 6 (E): CB 28.487 28.487 29.744 -1.257 RESID 6 (E): H 8.365 8.365 8.246 0.119 RESID 7 (G): CA 45.656 45.656 44.958 0.698 RESID 7 (G): H 9.294 9.294 8.690 0.604 RESID 8 (E): HA 4.543 4.543 4.505 0.038 RESID 8 (E): CA 54.859 54.859 54.434 0.425 RESID 8 (E): CB 30.739 30.739 32.956 -2.217 RESID 8 (E): H 7.948 7.948 7.990 -0.042 RESID 9 (Q): HA 4.800 4.800 4.690 0.110 RESID 9 (Q): CA 56.893 56.893 56.009 0.884 RESID 9 (Q): CB 34.791 34.791 29.396 5.394 RESID 9 (Q): H 8.483 8.483 8.510 -0.027 RESID 10 (C): HA 5.148 5.148 5.412 -0.264 RESID 10 (C): CA 53.615 53.615 55.395 -1.780 RESID 10 (C): CB 51.227 51.227 28.968 22.259 RESID 10 (C): H 8.509 8.509 9.071 -0.562 RESID 11 (D): HA 5.233 5.233 4.726 0.507 RESID 11 (D): CA 52.552 52.552 52.096 0.456 RESID 11 (D): CB 41.485 41.485 42.698 -1.213 RESID 11 (D): H 7.738 7.738 8.490 -0.752 RESID 12 (V): HA 3.674 3.674 4.153 -0.479 RESID 12 (V): CA 65.617 65.617 63.078 2.539 RESID 12 (V): CB 32.012 32.012 30.244 1.768 RESID 12 (V): H 8.595 8.595 8.071 0.524 RESID 13 (E): HA 4.262 4.262 4.336 -0.074 RESID 13 (E): CA 59.667 59.667 58.227 1.440 RESID 13 (E): CB 28.487 28.487 31.258 -2.771 RESID 13 (E): H 7.937 7.937 7.846 0.091 RESID 14 (F): HA 4.769 4.769 4.663 0.106 RESID 14 (F): CA 59.139 59.139 58.358 0.781 RESID 14 (F): CB 42.714 42.714 41.615 1.099 RESID 15 (N): HA 5.216 5.216 5.182 0.034 RESID 15 (N): CA 51.599 51.599 50.472 1.127 RESID 15 (N): CB 39.111 39.111 40.124 -1.013 RESID 15 (N): H 8.602 8.602 8.722 -0.120 RESID 16 (P): HA 4.156 4.156 4.814 -0.658 RESID 16 (P): CA 63.043 63.043 61.611 1.433 RESID 16 (P): CB 28.481 28.481 33.419 -4.939 RESID 17 (C): HA 4.410 4.410 4.541 -0.131 RESID 17 (C): CA 56.207 56.207 59.149 -2.942 RESID 17 (C): CB 43.242 43.242 25.523 17.719 RESID 17 (C): H 7.125 7.125 8.209 -1.084 RESID 18 (C): HA 4.761 4.761 4.551 0.210 RESID 18 (C): CA 52.558 52.558 59.409 -6.851 RESID 18 (C): CB 38.522 38.522 25.261 13.261 RESID 18 (C): H 8.830 8.830 8.873 -0.043 RESID 19 (P): HA 4.908 4.908 4.641 0.267 RESID 19 (P): CA 61.689 61.689 61.649 0.040 RESID 19 (P): CB 30.949 30.949 30.758 0.191 RESID 20 (P): HA 4.782 4.782 4.383 0.399 RESID 20 (P): CA 63.893 63.893 63.525 0.368 RESID 20 (P): CB 31.562 31.562 29.687 1.875 RESID 21 (L): HA 4.374 4.374 5.046 -0.672 RESID 21 (L): CA 56.680 56.680 52.926 3.754 RESID 21 (L): CB 41.891 41.891 45.539 -3.648 RESID 21 (L): H 8.825 8.825 8.363 0.462 RESID 22 (T): HA 4.507 4.507 4.658 -0.151 RESID 22 (T): CA 61.221 61.221 59.918 1.303 RESID 22 (T): CB 71.220 71.220 70.954 0.266 RESID 22 (T): H 8.833 8.833 9.077 -0.244 RESID 23 (C): HA 4.691 4.691 5.358 -0.667 RESID 23 (C): CA 55.375 55.375 57.575 -2.200 RESID 23 (C): CB 40.173 40.173 26.490 13.683 RESID 23 (C): H 7.992 7.992 8.841 -0.849 RESID 24 (I): HA 4.650 4.650 4.664 -0.014 RESID 24 (I): CA 57.579 57.579 58.717 -1.138 RESID 24 (I): CB 41.096 41.096 40.963 0.133 RESID 24 (I): H 8.831 8.831 9.322 -0.491 RESID 25 (P): HA 4.591 4.591 4.366 0.225 RESID 25 (P): CA 64.645 64.645 63.999 0.646 RESID 25 (P): CB 34.342 34.342 32.455 1.887 RESID 26 (G): CA 47.367 47.367 45.172 2.195 RESID 26 (G): H 7.882 7.882 8.222 -0.340 RESID 27 (D): HA 5.087 5.087 4.882 0.205 RESID 27 (D): CA 51.059 51.059 52.698 -1.639 RESID 27 (D): CB 38.844 38.844 41.250 -2.406 RESID 27 (D): H 7.730 7.730 7.800 -0.070 RESID 28 (P): HA 4.293 4.293 4.418 -0.125 RESID 28 (P): CA 63.747 63.747 63.105 0.642 RESID 28 (P): CB 34.603 34.603 32.206 2.397 RESID 29 (Y): HA 5.436 5.436 4.655 0.781 RESID 29 (Y): CA 57.706 57.706 58.475 -0.769 RESID 29 (Y): CB 40.794 40.794 40.255 0.539 RESID 29 (Y): H 7.422 7.422 7.886 -0.464 RESID 30 (G): CA 47.246 47.246 44.678 2.568 RESID 30 (G): H 8.457 8.457 9.021 -0.564 RESID 31 (I): HA 4.790 4.790 5.108 -0.318 RESID 31 (I): CA 59.121 59.121 57.356 1.765 RESID 31 (I): CB 41.503 41.503 42.046 -0.543 RESID 31 (I): H 8.636 8.636 8.295 0.341 RESID 32 (C): HA 5.183 5.183 5.314 -0.131 RESID 32 (C): CA 55.648 55.648 58.576 -2.928 RESID 32 (C): CB 41.925 41.925 25.424 16.501 RESID 32 (C): H 8.187 8.187 8.626 -0.439 RESID 33 (Y): HA 4.954 4.954 4.729 0.225 RESID 33 (Y): CA 57.646 57.646 57.008 0.638 RESID 33 (Y): CB 43.476 43.476 42.101 1.375 RESID 33 (Y): H 9.324 9.324 9.308 0.016 RESID 34 (I): HA 4.393 4.393 4.363 0.030 RESID 34 (I): CA 61.003 61.003 60.771 0.232 RESID 34 (I): CB 39.718 39.718 39.201 0.517 RESID 34 (I): H 8.078 8.078 8.620 -0.542 N HA C CA CB H RESID 4 (P): ----- 0.034 ----- 0.233 0.028 ----- RESID 5 (G): ----- ----- ----- -1.404 ----- -0.185 RESID 6 (E): ----- -0.385 ----- 0.655 -1.257 0.119 RESID 7 (G): ----- ----- ----- 0.698 ----- 0.604 RESID 8 (E): ----- 0.038 ----- 0.425 -2.217 -0.042 RESID 9 (Q): ----- 0.110 ----- 0.884 5.394 -0.027 RESID 10 (C): ----- -0.264 ----- -1.780 22.259 -0.562 RESID 11 (D): ----- 0.507 ----- 0.456 -1.213 -0.752 RESID 12 (V): ----- -0.479 ----- 2.539 1.768 0.524 RESID 13 (E): ----- -0.074 ----- 1.440 -2.771 0.091 RESID 14 (F): ----- 0.106 ----- 0.781 1.099 ----- RESID 15 (N): ----- 0.034 ----- 1.127 -1.013 -0.120 RESID 16 (P): ----- -0.658 ----- 1.433 -4.939 ----- RESID 17 (C): ----- -0.131 ----- -2.942 17.719 -1.084 RESID 18 (C): ----- 0.210 ----- -6.851 13.261 -0.043 RESID 19 (P): ----- 0.267 ----- 0.040 0.191 ----- RESID 20 (P): ----- 0.399 ----- 0.368 1.875 ----- RESID 21 (L): ----- -0.672 ----- 3.754 -3.648 0.462 RESID 22 (T): ----- -0.151 ----- 1.303 0.266 -0.244 RESID 23 (C): ----- -0.667 ----- -2.200 13.683 -0.849 RESID 24 (I): ----- -0.014 ----- -1.138 0.133 -0.491 RESID 25 (P): ----- 0.225 ----- 0.646 1.887 ----- RESID 26 (G): ----- ----- ----- 2.195 ----- -0.340 RESID 27 (D): ----- 0.205 ----- -1.639 -2.406 -0.070 RESID 28 (P): ----- -0.125 ----- 0.642 2.397 ----- RESID 29 (Y): ----- 0.781 ----- -0.769 0.539 -0.464 RESID 30 (G): ----- ----- ----- 2.568 ----- -0.564 RESID 31 (I): ----- -0.318 ----- 1.765 -0.543 0.341 RESID 32 (C): ----- -0.131 ----- -2.928 16.501 -0.439 RESID 33 (Y): ----- 0.225 ----- 0.638 1.375 0.016 RESID 34 (I): ----- 0.030 ----- 0.232 0.517 -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 36 Average Difference: 0.063 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.135 ppm Count: 32 Average Difference: 0.044 +/- 2.169 ppm DATA CS_STAT_INFO CB RMS: 7.990 ppm Count: 28 Average Difference: -3.434 +/- 7.347 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 25 Average Difference: 0.206 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.884 0.117 RESID 3 (C): CA 52.412 52.412 55.571 -3.159 RESID 3 (C): CB 42.621 42.621 27.382 15.239 RESID 3 (C): H 7.856 7.856 8.188 -0.332 RESID 4 (P): HA 4.509 4.509 4.522 -0.013 RESID 4 (P): CA 63.067 63.067 62.972 0.095 RESID 4 (P): CB 32.809 32.809 32.885 -0.076 RESID 5 (G): CA 42.323 42.323 43.565 -1.242 RESID 5 (G): H 7.965 7.965 7.911 0.054 RESID 6 (E): HA 3.696 3.696 4.051 -0.355 RESID 6 (E): CA 57.573 57.573 57.008 0.566 RESID 6 (E): CB 28.487 28.487 29.652 -1.165 RESID 6 (E): H 8.365 8.365 8.262 0.102 RESID 7 (G): CA 45.656 45.656 44.893 0.763 RESID 7 (G): H 9.294 9.294 8.645 0.649 RESID 8 (E): HA 4.543 4.543 4.484 0.059 RESID 8 (E): CA 54.859 54.859 53.941 0.918 RESID 8 (E): CB 30.739 30.739 32.713 -1.974 RESID 8 (E): H 7.948 7.948 7.870 0.078 RESID 9 (Q): HA 4.800 4.800 4.714 0.086 RESID 9 (Q): CA 56.893 56.893 56.042 0.851 RESID 9 (Q): CB 34.791 34.791 29.598 5.193 RESID 9 (Q): H 8.483 8.483 8.474 0.009 RESID 10 (C): HA 5.148 5.148 5.383 -0.235 RESID 10 (C): CA 53.615 53.615 55.462 -1.847 RESID 10 (C): CB 51.227 51.227 29.006 22.221 RESID 10 (C): H 8.509 8.509 9.078 -0.569 RESID 11 (D): HA 5.233 5.233 4.736 0.497 RESID 11 (D): CA 52.552 52.552 52.395 0.157 RESID 11 (D): CB 41.485 41.485 42.836 -1.351 RESID 11 (D): H 7.738 7.738 8.552 -0.814 RESID 12 (V): HA 3.674 3.674 4.114 -0.440 RESID 12 (V): CA 65.617 65.617 63.108 2.509 RESID 12 (V): CB 32.012 32.012 31.124 0.888 RESID 12 (V): H 8.595 8.595 7.947 0.648 RESID 13 (E): HA 4.262 4.262 4.317 -0.055 RESID 13 (E): CA 59.667 59.667 58.495 1.171 RESID 13 (E): CB 28.487 28.487 30.898 -2.411 RESID 13 (E): H 7.937 7.937 7.822 0.115 RESID 14 (F): HA 4.769 4.769 4.655 0.114 RESID 14 (F): CA 59.139 59.139 58.376 0.763 RESID 14 (F): CB 42.714 42.714 41.661 1.053 RESID 15 (N): HA 5.216 5.216 5.213 0.003 RESID 15 (N): CA 51.599 51.599 50.365 1.234 RESID 15 (N): CB 39.111 39.111 40.191 -1.080 RESID 15 (N): H 8.602 8.602 8.749 -0.147 RESID 16 (P): HA 4.156 4.156 4.809 -0.653 RESID 16 (P): CA 63.043 63.043 61.666 1.377 RESID 16 (P): CB 28.481 28.481 33.517 -5.035 RESID 17 (C): HA 4.410 4.410 4.475 -0.065 RESID 17 (C): CA 56.207 56.207 58.946 -2.739 RESID 17 (C): CB 43.242 43.242 26.137 17.105 RESID 17 (C): H 7.125 7.125 8.183 -1.058 RESID 18 (C): HA 4.761 4.761 4.742 0.019 RESID 18 (C): CA 52.558 52.558 58.419 -5.861 RESID 18 (C): CB 38.522 38.522 24.890 13.632 RESID 18 (C): H 8.830 8.830 8.798 0.032 RESID 19 (P): HA 4.908 4.908 4.744 0.164 RESID 19 (P): CA 61.689 61.689 60.954 0.735 RESID 19 (P): CB 30.949 30.949 30.412 0.537 RESID 20 (P): HA 4.782 4.782 4.386 0.396 RESID 20 (P): CA 63.893 63.893 63.550 0.343 RESID 20 (P): CB 31.562 31.562 29.631 1.931 RESID 21 (L): HA 4.374 4.374 5.054 -0.680 RESID 21 (L): CA 56.680 56.680 53.011 3.669 RESID 21 (L): CB 41.891 41.891 45.443 -3.552 RESID 21 (L): H 8.825 8.825 8.443 0.382 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.991 1.230 RESID 22 (T): CB 71.220 71.220 71.501 -0.281 RESID 22 (T): H 8.833 8.833 9.120 -0.287 RESID 23 (C): HA 4.691 4.691 5.318 -0.627 RESID 23 (C): CA 55.375 55.375 57.709 -2.334 RESID 23 (C): CB 40.173 40.173 26.641 13.532 RESID 23 (C): H 7.992 7.992 8.822 -0.830 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.717 -1.138 RESID 24 (I): CB 41.096 41.096 40.951 0.145 RESID 24 (I): H 8.831 8.831 9.323 -0.492 RESID 25 (P): HA 4.591 4.591 4.372 0.219 RESID 25 (P): CA 64.645 64.645 63.994 0.651 RESID 25 (P): CB 34.342 34.342 32.456 1.886 RESID 26 (G): CA 47.367 47.367 45.110 2.257 RESID 26 (G): H 7.882 7.882 8.161 -0.279 RESID 27 (D): HA 5.087 5.087 4.863 0.224 RESID 27 (D): CA 51.059 51.059 52.656 -1.597 RESID 27 (D): CB 38.844 38.844 41.459 -2.615 RESID 27 (D): H 7.730 7.730 7.844 -0.114 RESID 28 (P): HA 4.293 4.293 4.460 -0.167 RESID 28 (P): CA 63.747 63.747 63.419 0.328 RESID 28 (P): CB 34.603 34.603 32.154 2.449 RESID 29 (Y): HA 5.436 5.436 4.535 0.901 RESID 29 (Y): CA 57.706 57.706 58.565 -0.859 RESID 29 (Y): CB 40.794 40.794 40.178 0.616 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.678 2.568 RESID 30 (G): H 8.457 8.457 8.973 -0.516 RESID 31 (I): HA 4.790 4.790 5.076 -0.286 RESID 31 (I): CA 59.121 59.121 57.347 1.774 RESID 31 (I): CB 41.503 41.503 41.996 -0.493 RESID 31 (I): H 8.636 8.636 8.291 0.345 RESID 32 (C): HA 5.183 5.183 5.308 -0.125 RESID 32 (C): CA 55.648 55.648 58.491 -2.843 RESID 32 (C): CB 41.925 41.925 25.416 16.509 RESID 32 (C): H 8.187 8.187 8.649 -0.462 RESID 33 (Y): HA 4.954 4.954 4.740 0.214 RESID 33 (Y): CA 57.646 57.646 56.971 0.675 RESID 33 (Y): CB 43.476 43.476 42.139 1.337 RESID 33 (Y): H 9.324 9.324 9.317 0.007 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.804 0.199 RESID 34 (I): CB 39.718 39.718 39.173 0.545 RESID 34 (I): H 8.078 8.078 8.631 -0.553 N HA C CA CB H RESID 4 (P): ----- -0.013 ----- 0.095 -0.076 ----- RESID 5 (G): ----- ----- ----- -1.242 ----- 0.054 RESID 6 (E): ----- -0.355 ----- 0.566 -1.165 0.102 RESID 7 (G): ----- ----- ----- 0.763 ----- 0.649 RESID 8 (E): ----- 0.059 ----- 0.918 -1.974 0.078 RESID 9 (Q): ----- 0.086 ----- 0.851 5.193 0.009 RESID 10 (C): ----- -0.235 ----- -1.847 22.221 -0.569 RESID 11 (D): ----- 0.497 ----- 0.157 -1.351 -0.814 RESID 12 (V): ----- -0.440 ----- 2.509 0.888 0.648 RESID 13 (E): ----- -0.055 ----- 1.171 -2.411 0.115 RESID 14 (F): ----- 0.114 ----- 0.763 1.053 ----- RESID 15 (N): ----- 0.003 ----- 1.234 -1.080 -0.147 RESID 16 (P): ----- -0.653 ----- 1.377 -5.035 ----- RESID 17 (C): ----- -0.065 ----- -2.739 17.105 -1.058 RESID 18 (C): ----- 0.019 ----- -5.861 13.632 0.032 RESID 19 (P): ----- 0.164 ----- 0.735 0.537 ----- RESID 20 (P): ----- 0.396 ----- 0.343 1.931 ----- RESID 21 (L): ----- -0.680 ----- 3.669 -3.552 0.382 RESID 22 (T): ----- -0.143 ----- 1.230 -0.281 -0.287 RESID 23 (C): ----- -0.627 ----- -2.334 13.532 -0.830 RESID 24 (I): ----- -0.019 ----- -1.138 0.145 -0.492 RESID 25 (P): ----- 0.219 ----- 0.651 1.886 ----- RESID 26 (G): ----- ----- ----- 2.257 ----- -0.279 RESID 27 (D): ----- 0.224 ----- -1.597 -2.615 -0.114 RESID 28 (P): ----- -0.167 ----- 0.328 2.449 ----- RESID 29 (Y): ----- 0.901 ----- -0.859 0.616 -0.482 RESID 30 (G): ----- ----- ----- 2.568 ----- -0.516 RESID 31 (I): ----- -0.286 ----- 1.774 -0.493 0.345 RESID 32 (C): ----- -0.125 ----- -2.843 16.509 -0.462 RESID 33 (Y): ----- 0.214 ----- 0.675 1.337 0.007 RESID 34 (I): ----- 0.032 ----- 0.199 0.545 -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 36 Average Difference: 0.070 +/- 0.386 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: 1.941 ppm Count: 32 Average Difference: -0.038 +/- 1.972 ppm DATA CS_STAT_INFO CB RMS: 7.938 ppm Count: 28 Average Difference: -3.385 +/- 7.311 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 25 Average Difference: 0.181 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.891 0.110 RESID 3 (C): CA 52.412 52.412 55.692 -3.280 RESID 3 (C): CB 42.621 42.621 27.192 15.429 RESID 3 (C): H 7.856 7.856 8.174 -0.318 RESID 4 (P): HA 4.509 4.509 4.524 -0.015 RESID 4 (P): CA 63.067 63.067 62.949 0.118 RESID 4 (P): CB 32.809 32.809 32.884 -0.075 RESID 5 (G): CA 42.323 42.323 43.588 -1.265 RESID 5 (G): H 7.965 7.965 7.923 0.042 RESID 6 (E): HA 3.696 3.696 4.051 -0.355 RESID 6 (E): CA 57.573 57.573 57.012 0.561 RESID 6 (E): CB 28.487 28.487 29.652 -1.165 RESID 6 (E): H 8.365 8.365 8.262 0.103 RESID 7 (G): CA 45.656 45.656 44.893 0.763 RESID 7 (G): H 9.294 9.294 8.645 0.649 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.942 0.917 RESID 8 (E): CB 30.739 30.739 32.716 -1.977 RESID 8 (E): H 7.948 7.948 7.875 0.073 RESID 9 (Q): HA 4.800 4.800 4.711 0.089 RESID 9 (Q): CA 56.893 56.893 56.042 0.851 RESID 9 (Q): CB 34.791 34.791 29.599 5.192 RESID 9 (Q): H 8.483 8.483 8.475 0.008 RESID 10 (C): HA 5.148 5.148 5.382 -0.234 RESID 10 (C): CA 53.615 53.615 55.458 -1.843 RESID 10 (C): CB 51.227 51.227 28.984 22.243 RESID 10 (C): H 8.509 8.509 9.078 -0.569 RESID 11 (D): HA 5.233 5.233 4.740 0.493 RESID 11 (D): CA 52.552 52.552 52.341 0.211 RESID 11 (D): CB 41.485 41.485 42.791 -1.306 RESID 11 (D): H 7.738 7.738 8.543 -0.805 RESID 12 (V): HA 3.674 3.674 4.091 -0.417 RESID 12 (V): CA 65.617 65.617 63.420 2.197 RESID 12 (V): CB 32.012 32.012 31.007 1.005 RESID 12 (V): H 8.595 8.595 8.008 0.587 RESID 13 (E): HA 4.262 4.262 4.378 -0.116 RESID 13 (E): CA 59.667 59.667 58.705 0.962 RESID 13 (E): CB 28.487 28.487 30.615 -2.128 RESID 13 (E): H 7.937 7.937 7.857 0.080 RESID 14 (F): HA 4.769 4.769 4.682 0.087 RESID 14 (F): CA 59.139 59.139 58.438 0.701 RESID 14 (F): CB 42.714 42.714 41.675 1.039 RESID 15 (N): HA 5.216 5.216 5.214 0.002 RESID 15 (N): CA 51.599 51.599 50.351 1.248 RESID 15 (N): CB 39.111 39.111 40.185 -1.074 RESID 15 (N): H 8.602 8.602 8.739 -0.137 RESID 16 (P): HA 4.156 4.156 4.806 -0.650 RESID 16 (P): CA 63.043 63.043 61.663 1.381 RESID 16 (P): CB 28.481 28.481 33.523 -5.042 RESID 17 (C): HA 4.410 4.410 4.476 -0.066 RESID 17 (C): CA 56.207 56.207 58.945 -2.738 RESID 17 (C): CB 43.242 43.242 26.144 17.098 RESID 17 (C): H 7.125 7.125 8.183 -1.058 RESID 18 (C): HA 4.761 4.761 4.743 0.018 RESID 18 (C): CA 52.558 52.558 58.421 -5.863 RESID 18 (C): CB 38.522 38.522 24.892 13.630 RESID 18 (C): H 8.830 8.830 8.802 0.028 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.959 0.730 RESID 19 (P): CB 30.949 30.949 30.408 0.541 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.551 0.342 RESID 20 (P): CB 31.562 31.562 29.631 1.931 RESID 21 (L): HA 4.374 4.374 5.051 -0.677 RESID 21 (L): CA 56.680 56.680 53.012 3.668 RESID 21 (L): CB 41.891 41.891 45.365 -3.474 RESID 21 (L): H 8.825 8.825 8.413 0.412 RESID 22 (T): HA 4.507 4.507 4.620 -0.113 RESID 22 (T): CA 61.221 61.221 60.286 0.935 RESID 22 (T): CB 71.220 71.220 71.591 -0.371 RESID 22 (T): H 8.833 8.833 9.078 -0.245 RESID 23 (C): HA 4.691 4.691 5.375 -0.684 RESID 23 (C): CA 55.375 55.375 57.510 -2.135 RESID 23 (C): CB 40.173 40.173 26.500 13.673 RESID 23 (C): H 7.992 7.992 8.792 -0.800 RESID 24 (I): HA 4.650 4.650 4.670 -0.020 RESID 24 (I): CA 57.579 57.579 58.712 -1.133 RESID 24 (I): CB 41.096 41.096 40.947 0.150 RESID 24 (I): H 8.831 8.831 9.320 -0.489 RESID 25 (P): HA 4.591 4.591 4.372 0.220 RESID 25 (P): CA 64.645 64.645 63.995 0.650 RESID 25 (P): CB 34.342 34.342 32.454 1.888 RESID 26 (G): CA 47.367 47.367 45.186 2.181 RESID 26 (G): H 7.882 7.882 8.225 -0.343 RESID 27 (D): HA 5.087 5.087 4.885 0.202 RESID 27 (D): CA 51.059 51.059 52.680 -1.621 RESID 27 (D): CB 38.844 38.844 41.222 -2.378 RESID 27 (D): H 7.730 7.730 7.802 -0.072 RESID 28 (P): HA 4.293 4.293 4.424 -0.131 RESID 28 (P): CA 63.747 63.747 63.097 0.650 RESID 28 (P): CB 34.603 34.603 32.211 2.392 RESID 29 (Y): HA 5.436 5.436 4.531 0.905 RESID 29 (Y): CA 57.706 57.706 58.591 -0.885 RESID 29 (Y): CB 40.794 40.794 40.155 0.639 RESID 29 (Y): H 7.422 7.422 7.904 -0.482 RESID 30 (G): CA 47.246 47.246 44.679 2.567 RESID 30 (G): H 8.457 8.457 8.977 -0.520 RESID 31 (I): HA 4.790 4.790 5.074 -0.284 RESID 31 (I): CA 59.121 59.121 57.348 1.773 RESID 31 (I): CB 41.503 41.503 41.996 -0.493 RESID 31 (I): H 8.636 8.636 8.289 0.347 RESID 32 (C): HA 5.183 5.183 5.309 -0.126 RESID 32 (C): CA 55.648 55.648 58.488 -2.840 RESID 32 (C): CB 41.925 41.925 25.419 16.506 RESID 32 (C): H 8.187 8.187 8.650 -0.463 RESID 33 (Y): HA 4.954 4.954 4.740 0.214 RESID 33 (Y): CA 57.646 57.646 56.975 0.671 RESID 33 (Y): CB 43.476 43.476 42.140 1.336 RESID 33 (Y): H 9.324 9.324 9.314 0.010 RESID 34 (I): HA 4.393 4.393 4.361 0.032 RESID 34 (I): CA 61.003 61.003 60.798 0.205 RESID 34 (I): CB 39.718 39.718 39.177 0.541 RESID 34 (I): H 8.078 8.078 8.631 -0.553 N HA C CA CB H RESID 4 (P): ----- -0.015 ----- 0.118 -0.075 ----- RESID 5 (G): ----- ----- ----- -1.265 ----- 0.042 RESID 6 (E): ----- -0.355 ----- 0.561 -1.165 0.103 RESID 7 (G): ----- ----- ----- 0.763 ----- 0.649 RESID 8 (E): ----- 0.060 ----- 0.917 -1.977 0.073 RESID 9 (Q): ----- 0.089 ----- 0.851 5.192 0.008 RESID 10 (C): ----- -0.234 ----- -1.843 22.243 -0.569 RESID 11 (D): ----- 0.493 ----- 0.211 -1.306 -0.805 RESID 12 (V): ----- -0.417 ----- 2.197 1.005 0.587 RESID 13 (E): ----- -0.116 ----- 0.962 -2.128 0.080 RESID 14 (F): ----- 0.087 ----- 0.701 1.039 ----- RESID 15 (N): ----- 0.002 ----- 1.248 -1.074 -0.137 RESID 16 (P): ----- -0.650 ----- 1.381 -5.042 ----- RESID 17 (C): ----- -0.066 ----- -2.738 17.098 -1.058 RESID 18 (C): ----- 0.018 ----- -5.863 13.630 0.028 RESID 19 (P): ----- 0.165 ----- 0.730 0.541 ----- RESID 20 (P): ----- 0.397 ----- 0.342 1.931 ----- RESID 21 (L): ----- -0.677 ----- 3.668 -3.474 0.412 RESID 22 (T): ----- -0.113 ----- 0.935 -0.371 -0.245 RESID 23 (C): ----- -0.684 ----- -2.135 13.673 -0.800 RESID 24 (I): ----- -0.020 ----- -1.133 0.150 -0.489 RESID 25 (P): ----- 0.220 ----- 0.650 1.888 ----- RESID 26 (G): ----- ----- ----- 2.181 ----- -0.343 RESID 27 (D): ----- 0.202 ----- -1.621 -2.378 -0.072 RESID 28 (P): ----- -0.131 ----- 0.650 2.392 ----- RESID 29 (Y): ----- 0.905 ----- -0.885 0.639 -0.482 RESID 30 (G): ----- ----- ----- 2.567 ----- -0.520 RESID 31 (I): ----- -0.284 ----- 1.773 -0.493 0.347 RESID 32 (C): ----- -0.126 ----- -2.840 16.506 -0.463 RESID 33 (Y): ----- 0.214 ----- 0.671 1.336 0.010 RESID 34 (I): ----- 0.032 ----- 0.205 0.541 -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 36 Average Difference: 0.070 +/- 0.386 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: 1.920 ppm Count: 32 Average Difference: -0.021 +/- 1.951 ppm DATA CS_STAT_INFO CB RMS: 7.954 ppm Count: 28 Average Difference: -3.420 +/- 7.313 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 25 Average Difference: 0.181 +/- 0.436 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.619 0.382 RESID 3 (C): CA 52.412 52.412 57.334 -4.922 RESID 3 (C): CB 42.621 42.621 27.247 15.374 RESID 3 (C): H 7.856 7.856 8.342 -0.486 RESID 4 (P): HA 4.509 4.509 4.472 0.037 RESID 4 (P): CA 63.067 63.067 62.851 0.216 RESID 4 (P): CB 32.809 32.809 32.845 -0.036 RESID 5 (G): CA 42.323 42.323 43.521 -1.198 RESID 5 (G): H 7.965 7.965 7.908 0.057 RESID 6 (E): HA 3.696 3.696 4.069 -0.373 RESID 6 (E): CA 57.573 57.573 57.005 0.568 RESID 6 (E): CB 28.487 28.487 29.695 -1.208 RESID 6 (E): H 8.365 8.365 8.258 0.107 RESID 7 (G): CA 45.656 45.656 44.884 0.772 RESID 7 (G): H 9.294 9.294 8.638 0.656 RESID 8 (E): HA 4.543 4.543 4.483 0.060 RESID 8 (E): CA 54.859 54.859 53.922 0.937 RESID 8 (E): CB 30.739 30.739 32.735 -1.996 RESID 8 (E): H 7.948 7.948 7.927 0.021 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 55.952 0.941 RESID 9 (Q): CB 34.791 34.791 29.521 5.270 RESID 9 (Q): H 8.483 8.483 8.483 0.000 RESID 10 (C): HA 5.148 5.148 5.418 -0.270 RESID 10 (C): CA 53.615 53.615 55.407 -1.792 RESID 10 (C): CB 51.227 51.227 28.917 22.310 RESID 10 (C): H 8.509 8.509 9.070 -0.561 RESID 11 (D): HA 5.233 5.233 4.730 0.503 RESID 11 (D): CA 52.552 52.552 52.101 0.451 RESID 11 (D): CB 41.485 41.485 42.708 -1.223 RESID 11 (D): H 7.738 7.738 8.488 -0.750 RESID 12 (V): HA 3.674 3.674 4.150 -0.476 RESID 12 (V): CA 65.617 65.617 63.121 2.496 RESID 12 (V): CB 32.012 32.012 30.310 1.702 RESID 12 (V): H 8.595 8.595 8.061 0.534 RESID 13 (E): HA 4.262 4.262 4.325 -0.063 RESID 13 (E): CA 59.667 59.667 58.276 1.391 RESID 13 (E): CB 28.487 28.487 31.198 -2.711 RESID 13 (E): H 7.937 7.937 7.838 0.099 RESID 14 (F): HA 4.769 4.769 4.663 0.106 RESID 14 (F): CA 59.139 59.139 58.347 0.792 RESID 14 (F): CB 42.714 42.714 41.603 1.111 RESID 15 (N): HA 5.216 5.216 5.184 0.032 RESID 15 (N): CA 51.599 51.599 50.464 1.135 RESID 15 (N): CB 39.111 39.111 40.124 -1.013 RESID 15 (N): H 8.602 8.602 8.721 -0.119 RESID 16 (P): HA 4.156 4.156 4.813 -0.657 RESID 16 (P): CA 63.043 63.043 61.618 1.425 RESID 16 (P): CB 28.481 28.481 33.405 -4.924 RESID 17 (C): HA 4.410 4.410 4.537 -0.127 RESID 17 (C): CA 56.207 56.207 59.172 -2.965 RESID 17 (C): CB 43.242 43.242 25.507 17.735 RESID 17 (C): H 7.125 7.125 8.212 -1.087 RESID 18 (C): HA 4.761 4.761 4.550 0.211 RESID 18 (C): CA 52.558 52.558 59.417 -6.859 RESID 18 (C): CB 38.522 38.522 25.264 13.258 RESID 18 (C): H 8.830 8.830 8.870 -0.040 RESID 19 (P): HA 4.908 4.908 4.643 0.265 RESID 19 (P): CA 61.689 61.689 61.643 0.046 RESID 19 (P): CB 30.949 30.949 30.756 0.193 RESID 20 (P): HA 4.782 4.782 4.384 0.398 RESID 20 (P): CA 63.893 63.893 63.524 0.369 RESID 20 (P): CB 31.562 31.562 29.686 1.876 RESID 21 (L): HA 4.374 4.374 5.070 -0.696 RESID 21 (L): CA 56.680 56.680 52.975 3.705 RESID 21 (L): CB 41.891 41.891 45.346 -3.455 RESID 21 (L): H 8.825 8.825 8.368 0.457 RESID 22 (T): HA 4.507 4.507 4.649 -0.142 RESID 22 (T): CA 61.221 61.221 59.958 1.263 RESID 22 (T): CB 71.220 71.220 71.451 -0.231 RESID 22 (T): H 8.833 8.833 9.119 -0.286 RESID 23 (C): HA 4.691 4.691 5.325 -0.634 RESID 23 (C): CA 55.375 55.375 57.705 -2.330 RESID 23 (C): CB 40.173 40.173 26.656 13.517 RESID 23 (C): H 7.992 7.992 8.816 -0.824 RESID 24 (I): HA 4.650 4.650 4.664 -0.014 RESID 24 (I): CA 57.579 57.579 58.721 -1.142 RESID 24 (I): CB 41.096 41.096 40.960 0.136 RESID 24 (I): H 8.831 8.831 9.324 -0.493 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.994 0.651 RESID 25 (P): CB 34.342 34.342 32.458 1.884 RESID 26 (G): CA 47.367 47.367 45.098 2.269 RESID 26 (G): H 7.882 7.882 8.158 -0.276 RESID 27 (D): HA 5.087 5.087 4.861 0.226 RESID 27 (D): CA 51.059 51.059 52.659 -1.600 RESID 27 (D): CB 38.844 38.844 41.478 -2.634 RESID 27 (D): H 7.730 7.730 7.843 -0.113 RESID 28 (P): HA 4.293 4.293 4.456 -0.163 RESID 28 (P): CA 63.747 63.747 63.424 0.323 RESID 28 (P): CB 34.603 34.603 32.150 2.453 RESID 29 (Y): HA 5.436 5.436 4.645 0.791 RESID 29 (Y): CA 57.706 57.706 58.507 -0.801 RESID 29 (Y): CB 40.794 40.794 40.242 0.552 RESID 29 (Y): H 7.422 7.422 7.891 -0.469 RESID 30 (G): CA 47.246 47.246 44.673 2.573 RESID 30 (G): H 8.457 8.457 8.994 -0.537 RESID 31 (I): HA 4.790 4.790 5.133 -0.343 RESID 31 (I): CA 59.121 59.121 57.334 1.787 RESID 31 (I): CB 41.503 41.503 42.038 -0.535 RESID 31 (I): H 8.636 8.636 8.294 0.342 RESID 32 (C): HA 5.183 5.183 5.313 -0.130 RESID 32 (C): CA 55.648 55.648 58.584 -2.936 RESID 32 (C): CB 41.925 41.925 25.435 16.490 RESID 32 (C): H 8.187 8.187 8.596 -0.409 RESID 33 (Y): HA 4.954 4.954 4.729 0.225 RESID 33 (Y): CA 57.646 57.646 57.015 0.631 RESID 33 (Y): CB 43.476 43.476 42.092 1.385 RESID 33 (Y): H 9.324 9.324 9.310 0.014 RESID 34 (I): HA 4.393 4.393 4.363 0.030 RESID 34 (I): CA 61.003 61.003 60.777 0.226 RESID 34 (I): CB 39.718 39.718 39.197 0.521 RESID 34 (I): H 8.078 8.078 8.620 -0.542 N HA C CA CB H RESID 4 (P): ----- 0.037 ----- 0.216 -0.036 ----- RESID 5 (G): ----- ----- ----- -1.198 ----- 0.057 RESID 6 (E): ----- -0.373 ----- 0.568 -1.208 0.107 RESID 7 (G): ----- ----- ----- 0.772 ----- 0.656 RESID 8 (E): ----- 0.060 ----- 0.937 -1.996 0.021 RESID 9 (Q): ----- 0.074 ----- 0.941 5.270 0.000 RESID 10 (C): ----- -0.270 ----- -1.792 22.310 -0.561 RESID 11 (D): ----- 0.503 ----- 0.451 -1.223 -0.750 RESID 12 (V): ----- -0.476 ----- 2.496 1.702 0.534 RESID 13 (E): ----- -0.063 ----- 1.391 -2.711 0.099 RESID 14 (F): ----- 0.106 ----- 0.792 1.111 ----- RESID 15 (N): ----- 0.032 ----- 1.135 -1.013 -0.119 RESID 16 (P): ----- -0.657 ----- 1.425 -4.924 ----- RESID 17 (C): ----- -0.127 ----- -2.965 17.735 -1.087 RESID 18 (C): ----- 0.211 ----- -6.859 13.258 -0.040 RESID 19 (P): ----- 0.265 ----- 0.046 0.193 ----- RESID 20 (P): ----- 0.398 ----- 0.369 1.876 ----- RESID 21 (L): ----- -0.696 ----- 3.705 -3.455 0.457 RESID 22 (T): ----- -0.142 ----- 1.263 -0.231 -0.286 RESID 23 (C): ----- -0.634 ----- -2.330 13.517 -0.824 RESID 24 (I): ----- -0.014 ----- -1.142 0.136 -0.493 RESID 25 (P): ----- 0.223 ----- 0.651 1.884 ----- RESID 26 (G): ----- ----- ----- 2.269 ----- -0.276 RESID 27 (D): ----- 0.226 ----- -1.600 -2.634 -0.113 RESID 28 (P): ----- -0.163 ----- 0.323 2.453 ----- RESID 29 (Y): ----- 0.791 ----- -0.801 0.552 -0.469 RESID 30 (G): ----- ----- ----- 2.573 ----- -0.537 RESID 31 (I): ----- -0.343 ----- 1.787 -0.535 0.342 RESID 32 (C): ----- -0.130 ----- -2.936 16.490 -0.409 RESID 33 (Y): ----- 0.225 ----- 0.631 1.385 0.014 RESID 34 (I): ----- 0.030 ----- 0.226 0.521 -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 36 Average Difference: 0.062 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.163 ppm Count: 32 Average Difference: 0.049 +/- 2.197 ppm DATA CS_STAT_INFO CB RMS: 7.985 ppm Count: 28 Average Difference: -3.421 +/- 7.347 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 25 Average Difference: 0.188 +/- 0.436 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.632 0.369 RESID 3 (C): CA 52.412 52.412 57.033 -4.621 RESID 3 (C): CB 42.621 42.621 27.277 15.344 RESID 3 (C): H 7.856 7.856 8.343 -0.487 RESID 4 (P): HA 4.509 4.509 4.485 0.024 RESID 4 (P): CA 63.067 63.067 62.883 0.184 RESID 4 (P): CB 32.809 32.809 32.932 -0.123 RESID 5 (G): CA 42.323 42.323 43.633 -1.310 RESID 5 (G): H 7.965 7.965 8.139 -0.174 RESID 6 (E): HA 3.696 3.696 4.036 -0.340 RESID 6 (E): CA 57.573 57.573 57.329 0.244 RESID 6 (E): CB 28.487 28.487 29.521 -1.034 RESID 6 (E): H 8.365 8.365 8.316 0.049 RESID 7 (G): CA 45.656 45.656 44.653 1.003 RESID 7 (G): H 9.294 9.294 8.668 0.626 RESID 8 (E): HA 4.543 4.543 4.450 0.093 RESID 8 (E): CA 54.859 54.859 54.528 0.331 RESID 8 (E): CB 30.739 30.739 31.557 -0.818 RESID 8 (E): H 7.948 7.948 7.567 0.381 RESID 9 (Q): HA 4.800 4.800 4.647 0.153 RESID 9 (Q): CA 56.893 56.893 56.046 0.847 RESID 9 (Q): CB 34.791 34.791 29.820 4.971 RESID 9 (Q): H 8.483 8.483 8.472 0.011 RESID 10 (C): HA 5.148 5.148 5.414 -0.266 RESID 10 (C): CA 53.615 53.615 55.518 -1.903 RESID 10 (C): CB 51.227 51.227 29.111 22.116 RESID 10 (C): H 8.509 8.509 9.085 -0.576 RESID 11 (D): HA 5.233 5.233 4.742 0.491 RESID 11 (D): CA 52.552 52.552 52.095 0.457 RESID 11 (D): CB 41.485 41.485 42.733 -1.248 RESID 11 (D): H 7.738 7.738 8.497 -0.759 RESID 12 (V): HA 3.674 3.674 4.148 -0.474 RESID 12 (V): CA 65.617 65.617 63.141 2.476 RESID 12 (V): CB 32.012 32.012 30.344 1.668 RESID 12 (V): H 8.595 8.595 8.068 0.527 RESID 13 (E): HA 4.262 4.262 4.316 -0.054 RESID 13 (E): CA 59.667 59.667 58.315 1.352 RESID 13 (E): CB 28.487 28.487 31.152 -2.665 RESID 13 (E): H 7.937 7.937 7.823 0.114 RESID 14 (F): HA 4.769 4.769 4.661 0.108 RESID 14 (F): CA 59.139 59.139 58.359 0.780 RESID 14 (F): CB 42.714 42.714 41.606 1.108 RESID 15 (N): HA 5.216 5.216 5.187 0.029 RESID 15 (N): CA 51.599 51.599 50.449 1.151 RESID 15 (N): CB 39.111 39.111 40.133 -1.022 RESID 15 (N): H 8.602 8.602 8.703 -0.101 RESID 16 (P): HA 4.156 4.156 4.811 -0.655 RESID 16 (P): CA 63.043 63.043 61.639 1.404 RESID 16 (P): CB 28.481 28.481 33.372 -4.891 RESID 17 (C): HA 4.410 4.410 4.525 -0.115 RESID 17 (C): CA 56.207 56.207 59.213 -3.006 RESID 17 (C): CB 43.242 43.242 25.487 17.755 RESID 17 (C): H 7.125 7.125 8.215 -1.090 RESID 18 (C): HA 4.761 4.761 4.560 0.201 RESID 18 (C): CA 52.558 52.558 59.397 -6.839 RESID 18 (C): CB 38.522 38.522 25.312 13.210 RESID 18 (C): H 8.830 8.830 8.877 -0.047 RESID 19 (P): HA 4.908 4.908 4.658 0.250 RESID 19 (P): CA 61.689 61.689 61.413 0.276 RESID 19 (P): CB 30.949 30.949 30.690 0.259 RESID 20 (P): HA 4.782 4.782 4.343 0.439 RESID 20 (P): CA 63.893 63.893 63.387 0.506 RESID 20 (P): CB 31.562 31.562 29.571 1.991 RESID 21 (L): HA 4.374 4.374 5.053 -0.679 RESID 21 (L): CA 56.680 56.680 52.997 3.683 RESID 21 (L): CB 41.891 41.891 45.024 -3.133 RESID 21 (L): H 8.825 8.825 8.401 0.424 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.963 1.258 RESID 22 (T): CB 71.220 71.220 71.466 -0.246 RESID 22 (T): H 8.833 8.833 9.122 -0.289 RESID 23 (C): HA 4.691 4.691 5.303 -0.612 RESID 23 (C): CA 55.375 55.375 57.743 -2.368 RESID 23 (C): CB 40.173 40.173 26.637 13.536 RESID 23 (C): H 7.992 7.992 8.817 -0.825 RESID 24 (I): HA 4.650 4.650 4.658 -0.008 RESID 24 (I): CA 57.579 57.579 58.750 -1.171 RESID 24 (I): CB 41.096 41.096 40.967 0.129 RESID 24 (I): H 8.831 8.831 9.329 -0.498 RESID 25 (P): HA 4.591 4.591 4.368 0.223 RESID 25 (P): CA 64.645 64.645 63.997 0.648 RESID 25 (P): CB 34.342 34.342 32.465 1.877 RESID 26 (G): CA 47.367 47.367 45.103 2.264 RESID 26 (G): H 7.882 7.882 8.167 -0.285 RESID 27 (D): HA 5.087 5.087 4.900 0.187 RESID 27 (D): CA 51.059 51.059 52.103 -1.044 RESID 27 (D): CB 38.844 38.844 40.809 -1.965 RESID 27 (D): H 7.730 7.730 7.857 -0.127 RESID 28 (P): HA 4.293 4.293 4.455 -0.162 RESID 28 (P): CA 63.747 63.747 63.286 0.461 RESID 28 (P): CB 34.603 34.603 32.398 2.205 RESID 29 (Y): HA 5.436 5.436 4.632 0.804 RESID 29 (Y): CA 57.706 57.706 58.620 -0.914 RESID 29 (Y): CB 40.794 40.794 40.144 0.650 RESID 29 (Y): H 7.422 7.422 7.614 -0.192 RESID 30 (G): CA 47.246 47.246 44.672 2.574 RESID 30 (G): H 8.457 8.457 9.012 -0.555 RESID 31 (I): HA 4.790 4.790 4.976 -0.186 RESID 31 (I): CA 59.121 59.121 57.403 1.718 RESID 31 (I): CB 41.503 41.503 41.975 -0.472 RESID 31 (I): H 8.636 8.636 8.305 0.331 RESID 32 (C): HA 5.183 5.183 5.303 -0.120 RESID 32 (C): CA 55.648 55.648 58.623 -2.975 RESID 32 (C): CB 41.925 41.925 25.439 16.486 RESID 32 (C): H 8.187 8.187 8.620 -0.433 RESID 33 (Y): HA 4.954 4.954 4.726 0.228 RESID 33 (Y): CA 57.646 57.646 57.028 0.618 RESID 33 (Y): CB 43.476 43.476 42.055 1.421 RESID 33 (Y): H 9.324 9.324 9.319 0.005 RESID 34 (I): HA 4.393 4.393 4.357 0.036 RESID 34 (I): CA 61.003 61.003 60.828 0.175 RESID 34 (I): CB 39.718 39.718 39.167 0.551 RESID 34 (I): H 8.078 8.078 8.625 -0.547 N HA C CA CB H RESID 4 (P): ----- 0.024 ----- 0.184 -0.123 ----- RESID 5 (G): ----- ----- ----- -1.310 ----- -0.174 RESID 6 (E): ----- -0.340 ----- 0.244 -1.034 0.049 RESID 7 (G): ----- ----- ----- 1.003 ----- 0.626 RESID 8 (E): ----- 0.093 ----- 0.331 -0.818 0.381 RESID 9 (Q): ----- 0.153 ----- 0.847 4.971 0.011 RESID 10 (C): ----- -0.266 ----- -1.903 22.116 -0.576 RESID 11 (D): ----- 0.491 ----- 0.457 -1.248 -0.759 RESID 12 (V): ----- -0.474 ----- 2.476 1.668 0.527 RESID 13 (E): ----- -0.054 ----- 1.352 -2.665 0.114 RESID 14 (F): ----- 0.108 ----- 0.780 1.108 ----- RESID 15 (N): ----- 0.029 ----- 1.151 -1.022 -0.101 RESID 16 (P): ----- -0.655 ----- 1.404 -4.891 ----- RESID 17 (C): ----- -0.115 ----- -3.006 17.755 -1.090 RESID 18 (C): ----- 0.201 ----- -6.839 13.210 -0.047 RESID 19 (P): ----- 0.250 ----- 0.276 0.259 ----- RESID 20 (P): ----- 0.439 ----- 0.506 1.991 ----- RESID 21 (L): ----- -0.679 ----- 3.683 -3.133 0.424 RESID 22 (T): ----- -0.143 ----- 1.258 -0.246 -0.289 RESID 23 (C): ----- -0.612 ----- -2.368 13.536 -0.825 RESID 24 (I): ----- -0.008 ----- -1.171 0.129 -0.498 RESID 25 (P): ----- 0.223 ----- 0.648 1.877 ----- RESID 26 (G): ----- ----- ----- 2.264 ----- -0.285 RESID 27 (D): ----- 0.187 ----- -1.044 -1.965 -0.127 RESID 28 (P): ----- -0.162 ----- 0.461 2.205 ----- RESID 29 (Y): ----- 0.804 ----- -0.914 0.650 -0.192 RESID 30 (G): ----- ----- ----- 2.574 ----- -0.555 RESID 31 (I): ----- -0.186 ----- 1.718 -0.472 0.331 RESID 32 (C): ----- -0.120 ----- -2.975 16.486 -0.433 RESID 33 (Y): ----- 0.228 ----- 0.618 1.421 0.005 RESID 34 (I): ----- 0.036 ----- 0.175 0.551 -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 36 Average Difference: 0.055 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.132 ppm Count: 32 Average Difference: 0.055 +/- 2.166 ppm DATA CS_STAT_INFO CB RMS: 7.934 ppm Count: 28 Average Difference: -3.488 +/- 7.257 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 25 Average Difference: 0.181 +/- 0.439 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.886 0.115 RESID 3 (C): CA 52.412 52.412 55.703 -3.291 RESID 3 (C): CB 42.621 42.621 27.044 15.576 RESID 3 (C): H 7.856 7.856 8.174 -0.318 RESID 4 (P): HA 4.509 4.509 4.468 0.041 RESID 4 (P): CA 63.067 63.067 62.804 0.263 RESID 4 (P): CB 32.809 32.809 33.066 -0.257 RESID 5 (G): CA 42.323 42.323 43.628 -1.305 RESID 5 (G): H 7.965 7.965 8.137 -0.172 RESID 6 (E): HA 3.696 3.696 4.054 -0.358 RESID 6 (E): CA 57.573 57.573 56.987 0.586 RESID 6 (E): CB 28.487 28.487 29.663 -1.176 RESID 6 (E): H 8.365 8.365 8.257 0.108 RESID 7 (G): CA 45.656 45.656 44.992 0.664 RESID 7 (G): H 9.294 9.294 8.612 0.682 RESID 8 (E): HA 4.543 4.543 4.524 0.019 RESID 8 (E): CA 54.859 54.859 54.121 0.738 RESID 8 (E): CB 30.739 30.739 32.554 -1.815 RESID 8 (E): H 7.948 7.948 7.909 0.039 RESID 9 (Q): HA 4.800 4.800 4.726 0.074 RESID 9 (Q): CA 56.893 56.893 55.789 1.104 RESID 9 (Q): CB 34.791 34.791 29.587 5.204 RESID 9 (Q): H 8.483 8.483 8.497 -0.014 RESID 10 (C): HA 5.148 5.148 5.385 -0.237 RESID 10 (C): CA 53.615 53.615 55.435 -1.820 RESID 10 (C): CB 51.227 51.227 28.947 22.280 RESID 10 (C): H 8.509 8.509 9.072 -0.563 RESID 11 (D): HA 5.233 5.233 4.727 0.506 RESID 11 (D): CA 52.552 52.552 52.129 0.423 RESID 11 (D): CB 41.485 41.485 42.773 -1.288 RESID 11 (D): H 7.738 7.738 8.582 -0.844 RESID 12 (V): HA 3.674 3.674 4.154 -0.480 RESID 12 (V): CA 65.617 65.617 62.914 2.703 RESID 12 (V): CB 32.012 32.012 30.577 1.435 RESID 12 (V): H 8.595 8.595 8.005 0.590 RESID 13 (E): HA 4.262 4.262 4.310 -0.048 RESID 13 (E): CA 59.667 59.667 58.334 1.333 RESID 13 (E): CB 28.487 28.487 31.106 -2.619 RESID 13 (E): H 7.937 7.937 7.818 0.119 RESID 14 (F): HA 4.769 4.769 4.656 0.113 RESID 14 (F): CA 59.139 59.139 58.371 0.768 RESID 14 (F): CB 42.714 42.714 41.661 1.053 RESID 15 (N): HA 5.216 5.216 5.211 0.005 RESID 15 (N): CA 51.599 51.599 50.371 1.228 RESID 15 (N): CB 39.111 39.111 40.191 -1.080 RESID 15 (N): H 8.602 8.602 8.758 -0.156 RESID 16 (P): HA 4.156 4.156 4.808 -0.652 RESID 16 (P): CA 63.043 63.043 61.666 1.377 RESID 16 (P): CB 28.481 28.481 33.515 -5.034 RESID 17 (C): HA 4.410 4.410 4.478 -0.068 RESID 17 (C): CA 56.207 56.207 58.936 -2.729 RESID 17 (C): CB 43.242 43.242 26.160 17.082 RESID 17 (C): H 7.125 7.125 8.181 -1.056 RESID 18 (C): HA 4.761 4.761 4.742 0.019 RESID 18 (C): CA 52.558 52.558 58.423 -5.865 RESID 18 (C): CB 38.522 38.522 24.890 13.632 RESID 18 (C): H 8.830 8.830 8.800 0.030 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.959 0.730 RESID 19 (P): CB 30.949 30.949 30.409 0.540 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.553 0.340 RESID 20 (P): CB 31.562 31.562 29.630 1.932 RESID 21 (L): HA 4.374 4.374 5.005 -0.631 RESID 21 (L): CA 56.680 56.680 52.973 3.707 RESID 21 (L): CB 41.891 41.891 45.596 -3.705 RESID 21 (L): H 8.825 8.825 8.431 0.394 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.963 1.258 RESID 22 (T): CB 71.220 71.220 70.975 0.245 RESID 22 (T): H 8.833 8.833 9.069 -0.236 RESID 23 (C): HA 4.691 4.691 5.341 -0.650 RESID 23 (C): CA 55.375 55.375 57.593 -2.218 RESID 23 (C): CB 40.173 40.173 26.465 13.708 RESID 23 (C): H 7.992 7.992 8.848 -0.856 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.715 -1.136 RESID 24 (I): CB 41.096 41.096 40.953 0.143 RESID 24 (I): H 8.831 8.831 9.322 -0.491 RESID 25 (P): HA 4.591 4.591 4.371 0.220 RESID 25 (P): CA 64.645 64.645 63.998 0.647 RESID 25 (P): CB 34.342 34.342 32.455 1.887 RESID 26 (G): CA 47.367 47.367 45.181 2.186 RESID 26 (G): H 7.882 7.882 8.223 -0.341 RESID 27 (D): HA 5.087 5.087 4.885 0.202 RESID 27 (D): CA 51.059 51.059 52.681 -1.622 RESID 27 (D): CB 38.844 38.844 41.224 -2.380 RESID 27 (D): H 7.730 7.730 7.802 -0.072 RESID 28 (P): HA 4.293 4.293 4.422 -0.129 RESID 28 (P): CA 63.747 63.747 63.097 0.650 RESID 28 (P): CB 34.603 34.603 32.208 2.395 RESID 29 (Y): HA 5.436 5.436 4.535 0.901 RESID 29 (Y): CA 57.706 57.706 58.570 -0.864 RESID 29 (Y): CB 40.794 40.794 40.173 0.621 RESID 29 (Y): H 7.422 7.422 7.903 -0.481 RESID 30 (G): CA 47.246 47.246 44.682 2.564 RESID 30 (G): H 8.457 8.457 8.974 -0.517 RESID 31 (I): HA 4.790 4.790 5.108 -0.318 RESID 31 (I): CA 59.121 59.121 57.333 1.788 RESID 31 (I): CB 41.503 41.503 41.999 -0.496 RESID 31 (I): H 8.636 8.636 8.287 0.349 RESID 32 (C): HA 5.183 5.183 5.302 -0.119 RESID 32 (C): CA 55.648 55.648 58.475 -2.827 RESID 32 (C): CB 41.925 41.925 25.424 16.502 RESID 32 (C): H 8.187 8.187 8.620 -0.433 RESID 33 (Y): HA 4.954 4.954 4.743 0.211 RESID 33 (Y): CA 57.646 57.646 57.035 0.611 RESID 33 (Y): CB 43.476 43.476 42.076 1.400 RESID 33 (Y): H 9.324 9.324 9.323 0.001 RESID 34 (I): HA 4.393 4.393 4.410 -0.017 RESID 34 (I): CA 61.003 61.003 60.421 0.582 RESID 34 (I): CB 39.718 39.718 39.342 0.376 RESID 34 (I): H 8.078 8.078 8.610 -0.532 N HA C CA CB H RESID 4 (P): ----- 0.041 ----- 0.263 -0.257 ----- RESID 5 (G): ----- ----- ----- -1.305 ----- -0.172 RESID 6 (E): ----- -0.358 ----- 0.586 -1.176 0.108 RESID 7 (G): ----- ----- ----- 0.664 ----- 0.682 RESID 8 (E): ----- 0.019 ----- 0.738 -1.815 0.039 RESID 9 (Q): ----- 0.074 ----- 1.104 5.204 -0.014 RESID 10 (C): ----- -0.237 ----- -1.820 22.280 -0.563 RESID 11 (D): ----- 0.506 ----- 0.423 -1.288 -0.844 RESID 12 (V): ----- -0.480 ----- 2.703 1.435 0.590 RESID 13 (E): ----- -0.048 ----- 1.333 -2.619 0.119 RESID 14 (F): ----- 0.113 ----- 0.768 1.053 ----- RESID 15 (N): ----- 0.005 ----- 1.228 -1.080 -0.156 RESID 16 (P): ----- -0.652 ----- 1.377 -5.034 ----- RESID 17 (C): ----- -0.068 ----- -2.729 17.082 -1.056 RESID 18 (C): ----- 0.019 ----- -5.865 13.632 0.030 RESID 19 (P): ----- 0.165 ----- 0.730 0.540 ----- RESID 20 (P): ----- 0.397 ----- 0.340 1.932 ----- RESID 21 (L): ----- -0.631 ----- 3.707 -3.705 0.394 RESID 22 (T): ----- -0.143 ----- 1.258 0.245 -0.236 RESID 23 (C): ----- -0.650 ----- -2.218 13.708 -0.856 RESID 24 (I): ----- -0.019 ----- -1.136 0.143 -0.491 RESID 25 (P): ----- 0.220 ----- 0.647 1.887 ----- RESID 26 (G): ----- ----- ----- 2.186 ----- -0.341 RESID 27 (D): ----- 0.202 ----- -1.622 -2.380 -0.072 RESID 28 (P): ----- -0.129 ----- 0.650 2.395 ----- RESID 29 (Y): ----- 0.901 ----- -0.864 0.621 -0.481 RESID 30 (G): ----- ----- ----- 2.564 ----- -0.517 RESID 31 (I): ----- -0.318 ----- 1.788 -0.496 0.349 RESID 32 (C): ----- -0.119 ----- -2.827 16.502 -0.433 RESID 33 (Y): ----- 0.211 ----- 0.611 1.400 0.001 RESID 34 (I): ----- -0.017 ----- 0.582 0.376 -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 36 Average Difference: 0.071 +/- 0.384 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: 1.962 ppm Count: 32 Average Difference: -0.080 +/- 1.992 ppm DATA CS_STAT_INFO CB RMS: 7.978 ppm Count: 28 Average Difference: -3.434 +/- 7.334 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 25 Average Difference: 0.191 +/- 0.439 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 5.001 5.001 4.870 0.131 RESID 3 (C): CA 52.412 52.412 55.812 -3.400 RESID 3 (C): CB 42.621 42.621 27.082 15.539 RESID 3 (C): H 7.856 7.856 8.173 -0.317 RESID 4 (P): HA 4.509 4.509 4.438 0.071 RESID 4 (P): CA 63.067 63.067 62.828 0.239 RESID 4 (P): CB 32.809 32.809 32.846 -0.037 RESID 5 (G): CA 42.323 42.323 43.577 -1.254 RESID 5 (G): H 7.965 7.965 8.193 -0.228 RESID 6 (E): HA 3.696 3.696 4.054 -0.358 RESID 6 (E): CA 57.573 57.573 56.999 0.574 RESID 6 (E): CB 28.487 28.487 29.657 -1.170 RESID 6 (E): H 8.365 8.365 8.261 0.104 RESID 7 (G): CA 45.656 45.656 44.955 0.701 RESID 7 (G): H 9.294 9.294 8.697 0.597 RESID 8 (E): HA 4.543 4.543 4.513 0.030 RESID 8 (E): CA 54.859 54.859 54.428 0.431 RESID 8 (E): CB 30.739 30.739 32.958 -2.219 RESID 8 (E): H 7.948 7.948 7.893 0.055 RESID 9 (Q): HA 4.800 4.800 4.690 0.110 RESID 9 (Q): CA 56.893 56.893 56.042 0.851 RESID 9 (Q): CB 34.791 34.791 29.472 5.319 RESID 9 (Q): H 8.483 8.483 8.502 -0.019 RESID 10 (C): HA 5.148 5.148 5.378 -0.230 RESID 10 (C): CA 53.615 53.615 55.442 -1.827 RESID 10 (C): CB 51.227 51.227 29.061 22.166 RESID 10 (C): H 8.509 8.509 9.077 -0.568 RESID 11 (D): HA 5.233 5.233 4.729 0.504 RESID 11 (D): CA 52.552 52.552 52.115 0.437 RESID 11 (D): CB 41.485 41.485 42.700 -1.215 RESID 11 (D): H 7.738 7.738 8.576 -0.838 RESID 12 (V): HA 3.674 3.674 4.155 -0.481 RESID 12 (V): CA 65.617 65.617 63.099 2.518 RESID 12 (V): CB 32.012 32.012 30.377 1.635 RESID 12 (V): H 8.595 8.595 8.070 0.525 RESID 13 (E): HA 4.262 4.262 4.317 -0.055 RESID 13 (E): CA 59.667 59.667 58.304 1.363 RESID 13 (E): CB 28.487 28.487 31.140 -2.652 RESID 13 (E): H 7.937 7.937 7.821 0.116 RESID 14 (F): HA 4.769 4.769 4.657 0.112 RESID 14 (F): CA 59.139 59.139 58.373 0.766 RESID 14 (F): CB 42.714 42.714 41.665 1.049 RESID 15 (N): HA 5.216 5.216 5.210 0.006 RESID 15 (N): CA 51.599 51.599 50.369 1.230 RESID 15 (N): CB 39.111 39.111 40.184 -1.073 RESID 15 (N): H 8.602 8.602 8.753 -0.151 RESID 16 (P): HA 4.156 4.156 4.807 -0.651 RESID 16 (P): CA 63.043 63.043 61.661 1.382 RESID 16 (P): CB 28.481 28.481 33.523 -5.042 RESID 17 (C): HA 4.410 4.410 4.481 -0.071 RESID 17 (C): CA 56.207 56.207 58.928 -2.721 RESID 17 (C): CB 43.242 43.242 26.177 17.065 RESID 17 (C): H 7.125 7.125 8.180 -1.055 RESID 18 (C): HA 4.761 4.761 4.744 0.017 RESID 18 (C): CA 52.558 52.558 58.419 -5.862 RESID 18 (C): CB 38.522 38.522 24.892 13.630 RESID 18 (C): H 8.830 8.830 8.804 0.026 RESID 19 (P): HA 4.908 4.908 4.743 0.165 RESID 19 (P): CA 61.689 61.689 60.957 0.732 RESID 19 (P): CB 30.949 30.949 30.409 0.540 RESID 20 (P): HA 4.782 4.782 4.385 0.397 RESID 20 (P): CA 63.893 63.893 63.551 0.342 RESID 20 (P): CB 31.562 31.562 29.631 1.931 RESID 21 (L): HA 4.374 4.374 5.038 -0.664 RESID 21 (L): CA 56.680 56.680 52.966 3.714 RESID 21 (L): CB 41.891 41.891 45.621 -3.730 RESID 21 (L): H 8.825 8.825 8.427 0.398 RESID 22 (T): HA 4.507 4.507 4.650 -0.143 RESID 22 (T): CA 61.221 61.221 59.963 1.258 RESID 22 (T): CB 71.220 71.220 70.975 0.245 RESID 22 (T): H 8.833 8.833 9.074 -0.241 RESID 23 (C): HA 4.691 4.691 5.347 -0.656 RESID 23 (C): CA 55.375 55.375 57.586 -2.211 RESID 23 (C): CB 40.173 40.173 26.474 13.699 RESID 23 (C): H 7.992 7.992 8.847 -0.855 RESID 24 (I): HA 4.650 4.650 4.669 -0.019 RESID 24 (I): CA 57.579 57.579 58.710 -1.131 RESID 24 (I): CB 41.096 41.096 40.955 0.141 RESID 24 (I): H 8.831 8.831 9.321 -0.490 RESID 25 (P): HA 4.591 4.591 4.370 0.221 RESID 25 (P): CA 64.645 64.645 63.998 0.647 RESID 25 (P): CB 34.342 34.342 32.452 1.890 RESID 26 (G): CA 47.367 47.367 45.181 2.186 RESID 26 (G): H 7.882 7.882 8.224 -0.342 RESID 27 (D): HA 5.087 5.087 4.885 0.202 RESID 27 (D): CA 51.059 51.059 52.689 -1.630 RESID 27 (D): CB 38.844 38.844 41.229 -2.385 RESID 27 (D): H 7.730 7.730 7.802 -0.072 RESID 28 (P): HA 4.293 4.293 4.422 -0.129 RESID 28 (P): CA 63.747 63.747 63.098 0.649 RESID 28 (P): CB 34.603 34.603 32.209 2.394 RESID 29 (Y): HA 5.436 5.436 4.541 0.895 RESID 29 (Y): CA 57.706 57.706 58.550 -0.843 RESID 29 (Y): CB 40.794 40.794 40.186 0.608 RESID 29 (Y): H 7.422 7.422 7.899 -0.477 RESID 30 (G): CA 47.246 47.246 44.679 2.567 RESID 30 (G): H 8.457 8.457 9.005 -0.548 RESID 31 (I): HA 4.790 4.790 5.064 -0.274 RESID 31 (I): CA 59.121 59.121 57.361 1.760 RESID 31 (I): CB 41.503 41.503 42.001 -0.498 RESID 31 (I): H 8.636 8.636 8.291 0.345 RESID 32 (C): HA 5.183 5.183 5.307 -0.124 RESID 32 (C): CA 55.648 55.648 58.496 -2.848 RESID 32 (C): CB 41.925 41.925 25.417 16.508 RESID 32 (C): H 8.187 8.187 8.656 -0.469 RESID 33 (Y): HA 4.954 4.954 4.739 0.215 RESID 33 (Y): CA 57.646 57.646 56.977 0.668 RESID 33 (Y): CB 43.476 43.476 42.136 1.340 RESID 33 (Y): H 9.324 9.324 9.318 0.006 RESID 34 (I): HA 4.393 4.393 4.362 0.031 RESID 34 (I): CA 61.003 61.003 60.792 0.211 RESID 34 (I): CB 39.718 39.718 39.182 0.536 RESID 34 (I): H 8.078 8.078 8.629 -0.551 N HA C CA CB H RESID 4 (P): ----- 0.071 ----- 0.239 -0.037 ----- RESID 5 (G): ----- ----- ----- -1.254 ----- -0.228 RESID 6 (E): ----- -0.358 ----- 0.574 -1.170 0.104 RESID 7 (G): ----- ----- ----- 0.701 ----- 0.597 RESID 8 (E): ----- 0.030 ----- 0.431 -2.219 0.055 RESID 9 (Q): ----- 0.110 ----- 0.851 5.319 -0.019 RESID 10 (C): ----- -0.230 ----- -1.827 22.166 -0.568 RESID 11 (D): ----- 0.504 ----- 0.437 -1.215 -0.838 RESID 12 (V): ----- -0.481 ----- 2.518 1.635 0.525 RESID 13 (E): ----- -0.055 ----- 1.363 -2.652 0.116 RESID 14 (F): ----- 0.112 ----- 0.766 1.049 ----- RESID 15 (N): ----- 0.006 ----- 1.230 -1.073 -0.151 RESID 16 (P): ----- -0.651 ----- 1.382 -5.042 ----- RESID 17 (C): ----- -0.071 ----- -2.721 17.065 -1.055 RESID 18 (C): ----- 0.017 ----- -5.862 13.630 0.026 RESID 19 (P): ----- 0.165 ----- 0.732 0.540 ----- RESID 20 (P): ----- 0.397 ----- 0.342 1.931 ----- RESID 21 (L): ----- -0.664 ----- 3.714 -3.730 0.398 RESID 22 (T): ----- -0.143 ----- 1.258 0.245 -0.241 RESID 23 (C): ----- -0.656 ----- -2.211 13.699 -0.855 RESID 24 (I): ----- -0.019 ----- -1.131 0.141 -0.490 RESID 25 (P): ----- 0.221 ----- 0.647 1.890 ----- RESID 26 (G): ----- ----- ----- 2.186 ----- -0.342 RESID 27 (D): ----- 0.202 ----- -1.630 -2.385 -0.072 RESID 28 (P): ----- -0.129 ----- 0.649 2.394 ----- RESID 29 (Y): ----- 0.895 ----- -0.843 0.608 -0.477 RESID 30 (G): ----- ----- ----- 2.567 ----- -0.548 RESID 31 (I): ----- -0.274 ----- 1.760 -0.498 0.345 RESID 32 (C): ----- -0.124 ----- -2.848 16.508 -0.469 RESID 33 (Y): ----- 0.215 ----- 0.668 1.340 0.006 RESID 34 (I): ----- 0.031 ----- 0.211 0.536 -0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 36 Average Difference: 0.070 +/- 0.388 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: 1.952 ppm Count: 32 Average Difference: -0.047 +/- 1.982 ppm DATA CS_STAT_INFO CB RMS: 7.971 ppm Count: 28 Average Difference: -3.436 +/- 7.325 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 25 Average Difference: 0.202 +/- 0.430 ppm