For BMRB entry 19593: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.439 -0.034 RESID 2 (T): CA 61.495 61.495 62.127 -0.632 RESID 2 (T): CB 70.521 70.521 71.010 -0.489 RESID 2 (T): H 8.575 8.575 8.149 0.426 RESID 3 (N): HA 5.262 5.262 5.060 0.202 RESID 3 (N): CA 50.550 50.550 52.760 -2.210 RESID 3 (N): CB 37.177 37.177 39.017 -1.840 RESID 3 (N): H 9.143 9.143 8.555 0.588 RESID 4 (E): HA 3.683 3.683 4.142 -0.459 RESID 4 (E): CA 60.432 60.432 58.509 1.923 RESID 4 (E): CB 27.878 27.878 29.313 -1.435 RESID 4 (E): H 9.480 9.480 8.641 0.839 RESID 5 (C): HA 4.106 4.106 4.134 -0.028 RESID 5 (C): CA 53.331 53.331 62.065 -8.733 RESID 5 (C): CB 36.002 36.002 25.676 10.326 RESID 5 (C): H 7.960 7.960 8.110 -0.150 RESID 6 (L): HA 4.118 4.118 4.029 0.089 RESID 6 (L): CA 55.703 55.703 56.853 -1.150 RESID 6 (L): CB 41.047 41.047 41.962 -0.915 RESID 6 (L): H 7.048 7.048 7.666 -0.618 RESID 7 (D): HA 4.808 4.808 4.706 0.102 RESID 7 (D): CA 52.216 52.216 53.194 -0.978 RESID 7 (D): CB 40.633 40.633 41.440 -0.807 RESID 7 (D): H 7.126 7.126 7.683 -0.557 RESID 8 (N): HA 4.355 4.355 4.197 0.158 RESID 8 (N): CA 53.784 53.784 54.184 -0.400 RESID 8 (N): H 9.264 9.264 9.072 0.192 RESID 9 (N): HA 4.782 4.782 4.481 0.301 RESID 9 (N): CA 54.201 54.201 54.127 0.074 RESID 9 (N): CB 40.118 40.118 37.756 2.362 RESID 9 (N): H 8.813 8.813 8.474 0.339 RESID 10 (G): CA 45.633 45.633 45.575 0.058 RESID 10 (G): H 7.911 7.911 8.219 -0.308 RESID 11 (G): CA 44.781 44.781 44.969 -0.189 RESID 11 (G): H 8.404 8.404 7.833 0.571 RESID 12 (C): HA 4.842 4.842 4.610 0.232 RESID 12 (C): CA 56.269 56.269 58.723 -2.454 RESID 12 (C): CB 33.663 33.663 27.849 5.814 RESID 12 (C): H 8.208 8.208 7.778 0.430 RESID 13 (S): HA 4.176 4.176 4.393 -0.217 RESID 13 (S): CA 60.590 60.590 60.184 0.406 RESID 13 (S): CB 62.505 62.505 63.591 -1.086 RESID 13 (S): H 9.300 9.300 8.707 0.593 RESID 14 (H): HA 4.914 4.914 4.708 0.206 RESID 14 (H): CA 52.075 52.075 54.620 -2.545 RESID 14 (H): CB 29.945 29.945 31.643 -1.698 RESID 14 (H): H 8.991 8.991 7.519 1.472 RESID 15 (V): HA 4.239 4.239 3.888 0.351 RESID 15 (V): CA 62.506 62.506 63.583 -1.077 RESID 15 (V): CB 33.468 33.468 31.515 1.952 RESID 15 (V): H 7.841 7.841 8.412 -0.571 RESID 16 (C): HA 5.382 5.382 4.932 0.450 RESID 16 (C): CA 55.676 55.676 58.101 -2.425 RESID 16 (C): CB 38.073 38.073 28.475 9.598 RESID 16 (C): H 9.134 9.134 8.466 0.668 RESID 17 (N): HA 5.213 5.213 4.956 0.257 RESID 17 (N): CA 51.736 51.736 52.568 -0.832 RESID 17 (N): CB 40.682 40.682 41.859 -1.177 RESID 17 (N): H 9.784 9.784 9.315 0.469 RESID 18 (D): HA 4.675 4.675 4.747 -0.072 RESID 18 (D): CA 55.439 55.439 54.321 1.118 RESID 18 (D): CB 40.946 40.946 41.309 -0.363 RESID 18 (D): H 8.954 8.954 8.485 0.469 RESID 19 (L): HA 4.792 4.792 4.576 0.216 RESID 19 (L): CB 44.670 44.670 44.188 0.482 RESID 19 (L): H 7.818 7.818 7.979 -0.161 RESID 20 (K): HA 3.978 3.978 4.118 -0.140 RESID 20 (K): CA 60.201 60.201 57.493 2.708 RESID 20 (K): CB 31.527 31.527 32.535 -1.008 RESID 20 (K): H 8.846 8.846 8.321 0.525 RESID 21 (I): HA 4.278 4.278 4.179 0.099 RESID 21 (I): CA 60.170 60.170 60.361 -0.191 RESID 21 (I): CB 37.157 37.157 38.205 -1.048 RESID 21 (I): H 8.010 8.010 7.605 0.405 RESID 22 (G): CA 44.887 44.887 45.068 -0.181 RESID 22 (G): H 8.695 8.695 8.502 0.193 RESID 23 (Y): HA 4.954 4.954 5.072 -0.118 RESID 23 (Y): CB 35.781 35.781 40.813 -5.032 RESID 23 (Y): H 8.502 8.502 8.002 0.500 RESID 24 (E): HA 4.706 4.706 4.608 0.098 RESID 24 (E): CA 53.835 53.835 54.418 -0.583 RESID 24 (E): CB 32.723 32.723 33.978 -1.255 RESID 24 (E): H 9.253 9.253 9.037 0.216 RESID 25 (C): HA 5.767 5.767 5.063 0.704 RESID 25 (C): CA 51.053 51.053 57.934 -6.881 RESID 25 (C): CB 38.286 38.286 27.574 10.712 RESID 25 (C): H 8.838 8.838 8.812 0.026 N HA C CA CB H RESID 3 (N): ----- 0.202 ----- -2.210 -1.840 0.588 RESID 4 (E): ----- -0.459 ----- 1.923 -1.435 0.839 RESID 5 (C): ----- -0.028 ----- -8.733 10.326 -0.150 RESID 6 (L): ----- 0.089 ----- -1.150 -0.915 -0.618 RESID 7 (D): ----- 0.102 ----- -0.978 -0.807 -0.557 RESID 8 (N): ----- 0.158 ----- -0.400 ----- 0.192 RESID 9 (N): ----- 0.301 ----- 0.074 2.362 0.339 RESID 10 (G): ----- ----- ----- 0.058 ----- -0.308 RESID 11 (G): ----- ----- ----- -0.189 ----- 0.571 RESID 12 (C): ----- 0.232 ----- -2.454 5.814 0.430 RESID 13 (S): ----- -0.217 ----- 0.406 -1.086 0.593 RESID 14 (H): ----- 0.206 ----- -2.545 -1.698 1.472 RESID 15 (V): ----- 0.351 ----- -1.077 1.952 -0.571 RESID 16 (C): ----- 0.450 ----- -2.425 9.598 0.668 RESID 17 (N): ----- 0.257 ----- -0.832 -1.177 0.469 RESID 18 (D): ----- -0.072 ----- 1.118 -0.363 0.469 RESID 19 (L): ----- 0.216 ----- ----- 0.482 -0.161 RESID 20 (K): ----- -0.140 ----- 2.708 -1.008 0.525 RESID 21 (I): ----- 0.099 ----- -0.191 -1.048 0.405 RESID 22 (G): ----- ----- ----- -0.181 ----- 0.193 RESID 23 (Y): ----- -0.118 ----- ----- -5.032 0.500 RESID 24 (E): ----- 0.098 ----- -0.583 -1.255 0.216 RESID 25 (C): ----- 0.704 ----- -6.881 10.712 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 27 Average Difference: -0.181 +/- 0.280 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: 2.734 ppm Count: 22 Average Difference: 1.144 +/- 2.542 ppm DATA CS_STAT_INFO CB RMS: 4.465 ppm Count: 20 Average Difference: -1.155 +/- 4.425 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 24 Average Difference: -0.273 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.429 -0.024 RESID 2 (T): CA 61.495 61.495 61.541 -0.046 RESID 2 (T): CB 70.521 70.521 69.007 1.514 RESID 2 (T): H 8.575 8.575 8.396 0.179 RESID 3 (N): HA 5.262 5.262 5.102 0.160 RESID 3 (N): CA 50.550 50.550 52.438 -1.888 RESID 3 (N): CB 37.177 37.177 39.173 -1.996 RESID 3 (N): H 9.143 9.143 8.703 0.440 RESID 4 (E): HA 3.683 3.683 4.128 -0.445 RESID 4 (E): CA 60.432 60.432 58.399 2.033 RESID 4 (E): CB 27.878 27.878 29.258 -1.380 RESID 4 (E): H 9.480 9.480 8.548 0.932 RESID 5 (C): HA 4.106 4.106 4.193 -0.087 RESID 5 (C): CA 53.331 53.331 61.309 -7.978 RESID 5 (C): CB 36.002 36.002 25.907 10.095 RESID 5 (C): H 7.960 7.960 8.059 -0.099 RESID 6 (L): HA 4.118 4.118 4.068 0.050 RESID 6 (L): CA 55.703 55.703 56.701 -0.998 RESID 6 (L): CB 41.047 41.047 42.147 -1.100 RESID 6 (L): H 7.048 7.048 7.486 -0.438 RESID 7 (D): HA 4.808 4.808 4.663 0.145 RESID 7 (D): CA 52.216 52.216 53.328 -1.112 RESID 7 (D): CB 40.633 40.633 40.671 -0.038 RESID 7 (D): H 7.126 7.126 7.518 -0.392 RESID 8 (N): HA 4.355 4.355 4.275 0.080 RESID 8 (N): CA 53.784 53.784 54.027 -0.243 RESID 8 (N): H 9.264 9.264 8.831 0.433 RESID 9 (N): HA 4.782 4.782 4.436 0.346 RESID 9 (N): CA 54.201 54.201 54.053 0.148 RESID 9 (N): CB 40.118 40.118 37.747 2.371 RESID 9 (N): H 8.813 8.813 8.322 0.491 RESID 10 (G): CA 45.633 45.633 45.623 0.010 RESID 10 (G): H 7.911 7.911 8.335 -0.424 RESID 11 (G): CA 44.781 44.781 45.167 -0.386 RESID 11 (G): H 8.404 8.404 7.910 0.494 RESID 12 (C): HA 4.842 4.842 4.630 0.212 RESID 12 (C): CA 56.269 56.269 58.352 -2.083 RESID 12 (C): CB 33.663 33.663 28.257 5.406 RESID 12 (C): H 8.208 8.208 7.839 0.369 RESID 13 (S): HA 4.176 4.176 4.309 -0.133 RESID 13 (S): CA 60.590 60.590 59.845 0.745 RESID 13 (S): CB 62.505 62.505 63.423 -0.918 RESID 13 (S): H 9.300 9.300 8.784 0.516 RESID 14 (H): HA 4.914 4.914 4.725 0.189 RESID 14 (H): CA 52.075 52.075 54.750 -2.675 RESID 14 (H): CB 29.945 29.945 31.497 -1.552 RESID 14 (H): H 8.991 8.991 7.605 1.386 RESID 15 (V): HA 4.239 4.239 3.923 0.316 RESID 15 (V): CA 62.506 62.506 63.408 -0.902 RESID 15 (V): CB 33.468 33.468 31.762 1.706 RESID 15 (V): H 7.841 7.841 8.396 -0.555 RESID 16 (C): HA 5.382 5.382 4.783 0.599 RESID 16 (C): CA 55.676 55.676 58.136 -2.460 RESID 16 (C): CB 38.073 38.073 28.706 9.367 RESID 16 (C): H 9.134 9.134 8.873 0.261 RESID 17 (N): HA 5.213 5.213 4.951 0.262 RESID 17 (N): CA 51.736 51.736 52.377 -0.641 RESID 17 (N): CB 40.682 40.682 41.621 -0.939 RESID 17 (N): H 9.784 9.784 9.335 0.449 RESID 18 (D): HA 4.675 4.675 4.709 -0.034 RESID 18 (D): CA 55.439 55.439 54.651 0.788 RESID 18 (D): CB 40.946 40.946 40.837 0.109 RESID 18 (D): H 8.954 8.954 8.544 0.410 RESID 19 (L): HA 4.792 4.792 4.445 0.347 RESID 19 (L): CB 44.670 44.670 43.148 1.522 RESID 19 (L): H 7.818 7.818 7.994 -0.176 RESID 20 (K): HA 3.978 3.978 4.096 -0.118 RESID 20 (K): CA 60.201 60.201 58.242 1.959 RESID 20 (K): CB 31.527 31.527 32.315 -0.788 RESID 20 (K): H 8.846 8.846 8.411 0.435 RESID 21 (I): HA 4.278 4.278 4.351 -0.073 RESID 21 (I): CA 60.170 60.170 60.666 -0.496 RESID 21 (I): CB 37.157 37.157 39.236 -2.079 RESID 21 (I): H 8.010 8.010 7.481 0.529 RESID 22 (G): CA 44.887 44.887 45.504 -0.617 RESID 22 (G): H 8.695 8.695 8.446 0.249 RESID 23 (Y): HA 4.954 4.954 5.094 -0.140 RESID 23 (Y): CB 35.781 35.781 40.830 -5.049 RESID 23 (Y): H 8.502 8.502 8.138 0.364 RESID 24 (E): HA 4.706 4.706 4.571 0.135 RESID 24 (E): CA 53.835 53.835 54.343 -0.508 RESID 24 (E): CB 32.723 32.723 33.972 -1.249 RESID 24 (E): H 9.253 9.253 8.941 0.312 RESID 25 (C): HA 5.767 5.767 5.160 0.607 RESID 25 (C): CA 51.053 51.053 58.128 -7.075 RESID 25 (C): CB 38.286 38.286 27.647 10.639 RESID 25 (C): H 8.838 8.838 8.777 0.061 N HA C CA CB H RESID 3 (N): ----- 0.160 ----- -1.888 -1.996 0.440 RESID 4 (E): ----- -0.445 ----- 2.033 -1.380 0.932 RESID 5 (C): ----- -0.087 ----- -7.978 10.095 -0.099 RESID 6 (L): ----- 0.050 ----- -0.998 -1.100 -0.438 RESID 7 (D): ----- 0.145 ----- -1.112 -0.038 -0.392 RESID 8 (N): ----- 0.080 ----- -0.243 ----- 0.433 RESID 9 (N): ----- 0.346 ----- 0.148 2.371 0.491 RESID 10 (G): ----- ----- ----- 0.010 ----- -0.424 RESID 11 (G): ----- ----- ----- -0.386 ----- 0.494 RESID 12 (C): ----- 0.212 ----- -2.083 5.406 0.369 RESID 13 (S): ----- -0.133 ----- 0.745 -0.918 0.516 RESID 14 (H): ----- 0.189 ----- -2.675 -1.552 1.386 RESID 15 (V): ----- 0.316 ----- -0.902 1.706 -0.555 RESID 16 (C): ----- 0.599 ----- -2.460 9.367 0.261 RESID 17 (N): ----- 0.262 ----- -0.641 -0.939 0.449 RESID 18 (D): ----- -0.034 ----- 0.788 0.109 0.410 RESID 19 (L): ----- 0.347 ----- ----- 1.522 -0.176 RESID 20 (K): ----- -0.118 ----- 1.959 -0.788 0.435 RESID 21 (I): ----- -0.073 ----- -0.496 -2.079 0.529 RESID 22 (G): ----- ----- ----- -0.617 ----- 0.249 RESID 23 (Y): ----- -0.140 ----- ----- -5.049 0.364 RESID 24 (E): ----- 0.135 ----- -0.508 -1.249 0.312 RESID 25 (C): ----- 0.607 ----- -7.075 10.639 0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 27 Average Difference: -0.180 +/- 0.280 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: 2.598 ppm Count: 22 Average Difference: 1.110 +/- 2.405 ppm DATA CS_STAT_INFO CB RMS: 4.407 ppm Count: 20 Average Difference: -1.282 +/- 4.326 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 24 Average Difference: -0.260 +/- 0.445 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.379 0.026 RESID 2 (T): CA 61.495 61.495 61.185 0.310 RESID 2 (T): CB 70.521 70.521 70.130 0.391 RESID 2 (T): H 8.575 8.575 8.364 0.211 RESID 3 (N): HA 5.262 5.262 5.041 0.221 RESID 3 (N): CA 50.550 50.550 51.820 -1.270 RESID 3 (N): CB 37.177 37.177 38.698 -1.521 RESID 3 (N): H 9.143 9.143 8.686 0.457 RESID 4 (E): HA 3.683 3.683 3.990 -0.307 RESID 4 (E): CA 60.432 60.432 58.967 1.465 RESID 4 (E): CB 27.878 27.878 29.044 -1.166 RESID 4 (E): H 9.480 9.480 8.342 1.138 RESID 5 (C): HA 4.106 4.106 4.156 -0.050 RESID 5 (C): CA 53.331 53.331 61.386 -8.056 RESID 5 (C): CB 36.002 36.002 25.722 10.280 RESID 5 (C): H 7.960 7.960 7.817 0.143 RESID 6 (L): HA 4.118 4.118 4.058 0.060 RESID 6 (L): CA 55.703 55.703 56.805 -1.102 RESID 6 (L): CB 41.047 41.047 41.936 -0.889 RESID 6 (L): H 7.048 7.048 7.752 -0.704 RESID 7 (D): HA 4.808 4.808 4.657 0.151 RESID 7 (D): CA 52.216 52.216 53.542 -1.326 RESID 7 (D): CB 40.633 40.633 40.919 -0.286 RESID 7 (D): H 7.126 7.126 7.590 -0.464 RESID 8 (N): HA 4.355 4.355 4.326 0.029 RESID 8 (N): CA 53.784 53.784 54.136 -0.352 RESID 8 (N): H 9.264 9.264 8.902 0.362 RESID 9 (N): HA 4.782 4.782 4.521 0.261 RESID 9 (N): CA 54.201 54.201 53.979 0.222 RESID 9 (N): CB 40.118 40.118 37.681 2.437 RESID 9 (N): H 8.813 8.813 8.415 0.398 RESID 10 (G): CA 45.633 45.633 45.388 0.245 RESID 10 (G): H 7.911 7.911 8.428 -0.517 RESID 11 (G): CA 44.781 44.781 45.131 -0.350 RESID 11 (G): H 8.404 8.404 7.841 0.563 RESID 12 (C): HA 4.842 4.842 4.717 0.125 RESID 12 (C): CA 56.269 56.269 57.687 -1.418 RESID 12 (C): CB 33.663 33.663 29.204 4.459 RESID 12 (C): H 8.208 8.208 7.771 0.437 RESID 13 (S): HA 4.176 4.176 4.343 -0.167 RESID 13 (S): CA 60.590 60.590 59.957 0.633 RESID 13 (S): CB 62.505 62.505 63.543 -1.038 RESID 13 (S): H 9.300 9.300 8.687 0.613 RESID 14 (H): HA 4.914 4.914 4.799 0.115 RESID 14 (H): CA 52.075 52.075 54.439 -2.364 RESID 14 (H): CB 29.945 29.945 31.945 -2.000 RESID 14 (H): H 8.991 8.991 7.393 1.598 RESID 15 (V): HA 4.239 4.239 3.966 0.273 RESID 15 (V): CA 62.506 62.506 63.459 -0.953 RESID 15 (V): CB 33.468 33.468 31.938 1.530 RESID 15 (V): H 7.841 7.841 8.261 -0.420 RESID 16 (C): HA 5.382 5.382 5.026 0.356 RESID 16 (C): CA 55.676 55.676 57.872 -2.196 RESID 16 (C): CB 38.073 38.073 28.439 9.634 RESID 16 (C): H 9.134 9.134 8.734 0.400 RESID 17 (N): HA 5.213 5.213 4.927 0.286 RESID 17 (N): CA 51.736 51.736 52.257 -0.520 RESID 17 (N): CB 40.682 40.682 41.624 -0.942 RESID 17 (N): H 9.784 9.784 9.312 0.472 RESID 18 (D): HA 4.675 4.675 4.752 -0.077 RESID 18 (D): CA 55.439 55.439 54.481 0.958 RESID 18 (D): CB 40.946 40.946 41.065 -0.119 RESID 18 (D): H 8.954 8.954 8.577 0.377 RESID 19 (L): HA 4.792 4.792 4.589 0.203 RESID 19 (L): CB 44.670 44.670 44.280 0.390 RESID 19 (L): H 7.818 7.818 7.960 -0.142 RESID 20 (K): HA 3.978 3.978 4.132 -0.154 RESID 20 (K): CA 60.201 60.201 57.805 2.396 RESID 20 (K): CB 31.527 31.527 32.454 -0.927 RESID 20 (K): H 8.846 8.846 8.331 0.515 RESID 21 (I): HA 4.278 4.278 4.190 0.088 RESID 21 (I): CA 60.170 60.170 60.358 -0.188 RESID 21 (I): CB 37.157 37.157 36.315 0.842 RESID 21 (I): H 8.010 8.010 7.782 0.228 RESID 22 (G): CA 44.887 44.887 45.307 -0.420 RESID 22 (G): H 8.695 8.695 8.525 0.169 RESID 23 (Y): HA 4.954 4.954 5.064 -0.110 RESID 23 (Y): CB 35.781 35.781 40.819 -5.038 RESID 23 (Y): H 8.502 8.502 7.948 0.554 RESID 24 (E): HA 4.706 4.706 4.668 0.038 RESID 24 (E): CA 53.835 53.835 54.695 -0.860 RESID 24 (E): CB 32.723 32.723 33.972 -1.249 RESID 24 (E): H 9.253 9.253 9.114 0.139 RESID 25 (C): HA 5.767 5.767 5.569 0.198 RESID 25 (C): CA 51.053 51.053 57.999 -6.946 RESID 25 (C): CB 38.286 38.286 27.811 10.475 RESID 25 (C): H 8.838 8.838 8.822 0.016 N HA C CA CB H RESID 3 (N): ----- 0.221 ----- -1.270 -1.521 0.457 RESID 4 (E): ----- -0.307 ----- 1.465 -1.166 1.138 RESID 5 (C): ----- -0.050 ----- -8.056 10.280 0.143 RESID 6 (L): ----- 0.060 ----- -1.102 -0.889 -0.704 RESID 7 (D): ----- 0.151 ----- -1.326 -0.286 -0.464 RESID 8 (N): ----- 0.029 ----- -0.352 ----- 0.362 RESID 9 (N): ----- 0.261 ----- 0.222 2.437 0.398 RESID 10 (G): ----- ----- ----- 0.245 ----- -0.517 RESID 11 (G): ----- ----- ----- -0.350 ----- 0.563 RESID 12 (C): ----- 0.125 ----- -1.418 4.459 0.437 RESID 13 (S): ----- -0.167 ----- 0.633 -1.038 0.613 RESID 14 (H): ----- 0.115 ----- -2.364 -2.000 1.598 RESID 15 (V): ----- 0.273 ----- -0.953 1.530 -0.420 RESID 16 (C): ----- 0.356 ----- -2.196 9.634 0.400 RESID 17 (N): ----- 0.286 ----- -0.520 -0.942 0.472 RESID 18 (D): ----- -0.077 ----- 0.958 -0.119 0.377 RESID 19 (L): ----- 0.203 ----- ----- 0.390 -0.142 RESID 20 (K): ----- -0.154 ----- 2.396 -0.927 0.515 RESID 21 (I): ----- 0.088 ----- -0.188 0.842 0.228 RESID 22 (G): ----- ----- ----- -0.420 ----- 0.169 RESID 23 (Y): ----- -0.110 ----- ----- -5.038 0.554 RESID 24 (E): ----- 0.038 ----- -0.860 -1.249 0.139 RESID 25 (C): ----- 0.198 ----- -6.946 10.475 0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 27 Average Difference: -0.141 +/- 0.231 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: 2.540 ppm Count: 22 Average Difference: 1.004 +/- 2.388 ppm DATA CS_STAT_INFO CB RMS: 4.334 ppm Count: 20 Average Difference: -1.263 +/- 4.254 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 24 Average Difference: -0.273 +/- 0.506 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.215 0.190 RESID 2 (T): CA 61.495 61.495 62.244 -0.749 RESID 2 (T): CB 70.521 70.521 69.582 0.939 RESID 2 (T): H 8.575 8.575 8.019 0.556 RESID 3 (N): HA 5.262 5.262 5.013 0.249 RESID 3 (N): CA 50.550 50.550 51.844 -1.294 RESID 3 (N): CB 37.177 37.177 38.934 -1.757 RESID 3 (N): H 9.143 9.143 8.505 0.638 RESID 4 (E): HA 3.683 3.683 4.070 -0.387 RESID 4 (E): CA 60.432 60.432 58.889 1.542 RESID 4 (E): CB 27.878 27.878 29.161 -1.283 RESID 4 (E): H 9.480 9.480 8.746 0.734 RESID 5 (C): HA 4.106 4.106 4.232 -0.126 RESID 5 (C): CA 53.331 53.331 61.521 -8.190 RESID 5 (C): CB 36.002 36.002 25.766 10.236 RESID 5 (C): H 7.960 7.960 7.930 0.030 RESID 6 (L): HA 4.118 4.118 4.091 0.027 RESID 6 (L): CA 55.703 55.703 56.788 -1.085 RESID 6 (L): CB 41.047 41.047 41.914 -0.868 RESID 6 (L): H 7.048 7.048 7.708 -0.660 RESID 7 (D): HA 4.808 4.808 4.696 0.112 RESID 7 (D): CA 52.216 52.216 53.266 -1.050 RESID 7 (D): CB 40.633 40.633 41.119 -0.486 RESID 7 (D): H 7.126 7.126 7.536 -0.410 RESID 8 (N): HA 4.355 4.355 4.215 0.140 RESID 8 (N): CA 53.784 53.784 54.071 -0.287 RESID 8 (N): H 9.264 9.264 9.105 0.159 RESID 9 (N): HA 4.782 4.782 4.441 0.341 RESID 9 (N): CA 54.201 54.201 54.116 0.085 RESID 9 (N): CB 40.118 40.118 37.686 2.432 RESID 9 (N): H 8.813 8.813 8.462 0.351 RESID 10 (G): CA 45.633 45.633 45.540 0.093 RESID 10 (G): H 7.911 7.911 8.103 -0.192 RESID 11 (G): CA 44.781 44.781 45.177 -0.396 RESID 11 (G): H 8.404 8.404 7.784 0.620 RESID 12 (C): HA 4.842 4.842 4.666 0.176 RESID 12 (C): CA 56.269 56.269 58.449 -2.180 RESID 12 (C): CB 33.663 33.663 28.220 5.444 RESID 12 (C): H 8.208 8.208 7.811 0.397 RESID 13 (S): HA 4.176 4.176 4.383 -0.207 RESID 13 (S): CA 60.590 60.590 59.971 0.619 RESID 13 (S): CB 62.505 62.505 63.578 -1.073 RESID 13 (S): H 9.300 9.300 8.699 0.601 RESID 14 (H): HA 4.914 4.914 4.656 0.258 RESID 14 (H): CA 52.075 52.075 55.099 -3.024 RESID 14 (H): CB 29.945 29.945 31.087 -1.142 RESID 14 (H): H 8.991 8.991 7.774 1.217 RESID 15 (V): HA 4.239 4.239 3.935 0.304 RESID 15 (V): CA 62.506 62.506 63.273 -0.767 RESID 15 (V): CB 33.468 33.468 31.593 1.875 RESID 15 (V): H 7.841 7.841 8.375 -0.534 RESID 16 (C): HA 5.382 5.382 4.831 0.551 RESID 16 (C): CA 55.676 55.676 58.255 -2.579 RESID 16 (C): CB 38.073 38.073 28.562 9.511 RESID 16 (C): H 9.134 9.134 8.535 0.599 RESID 17 (N): HA 5.213 5.213 4.950 0.263 RESID 17 (N): CA 51.736 51.736 52.426 -0.690 RESID 17 (N): CB 40.682 40.682 41.948 -1.266 RESID 17 (N): H 9.784 9.784 9.268 0.516 RESID 18 (D): HA 4.675 4.675 4.727 -0.052 RESID 18 (D): CA 55.439 55.439 54.645 0.794 RESID 18 (D): CB 40.946 40.946 41.364 -0.418 RESID 18 (D): H 8.954 8.954 8.522 0.432 RESID 19 (L): HA 4.792 4.792 4.611 0.181 RESID 19 (L): CB 44.670 44.670 44.399 0.271 RESID 19 (L): H 7.818 7.818 7.707 0.111 RESID 20 (K): HA 3.978 3.978 4.091 -0.113 RESID 20 (K): CA 60.201 60.201 58.384 1.817 RESID 20 (K): CB 31.527 31.527 32.548 -1.021 RESID 20 (K): H 8.846 8.846 8.366 0.480 RESID 21 (I): HA 4.278 4.278 4.211 0.067 RESID 21 (I): CA 60.170 60.170 59.976 0.194 RESID 21 (I): CB 37.157 37.157 37.429 -0.272 RESID 21 (I): H 8.010 8.010 7.696 0.314 RESID 22 (G): CA 44.887 44.887 44.826 0.061 RESID 22 (G): H 8.695 8.695 7.893 0.802 RESID 23 (Y): HA 4.954 4.954 5.246 -0.292 RESID 23 (Y): CB 35.781 35.781 40.639 -4.858 RESID 23 (Y): H 8.502 8.502 7.980 0.522 RESID 24 (E): HA 4.706 4.706 4.657 0.049 RESID 24 (E): CA 53.835 53.835 54.966 -1.131 RESID 24 (E): CB 32.723 32.723 33.704 -0.981 RESID 24 (E): H 9.253 9.253 8.906 0.347 RESID 25 (C): HA 5.767 5.767 5.295 0.472 RESID 25 (C): CA 51.053 51.053 58.247 -7.194 RESID 25 (C): CB 38.286 38.286 27.640 10.646 RESID 25 (C): H 8.838 8.838 8.847 -0.009 N HA C CA CB H RESID 3 (N): ----- 0.249 ----- -1.294 -1.757 0.638 RESID 4 (E): ----- -0.387 ----- 1.542 -1.283 0.734 RESID 5 (C): ----- -0.126 ----- -8.190 10.236 0.030 RESID 6 (L): ----- 0.027 ----- -1.085 -0.868 -0.660 RESID 7 (D): ----- 0.112 ----- -1.050 -0.486 -0.410 RESID 8 (N): ----- 0.140 ----- -0.287 ----- 0.159 RESID 9 (N): ----- 0.341 ----- 0.085 2.432 0.351 RESID 10 (G): ----- ----- ----- 0.093 ----- -0.192 RESID 11 (G): ----- ----- ----- -0.396 ----- 0.620 RESID 12 (C): ----- 0.176 ----- -2.180 5.444 0.397 RESID 13 (S): ----- -0.207 ----- 0.619 -1.073 0.601 RESID 14 (H): ----- 0.258 ----- -3.024 -1.142 1.217 RESID 15 (V): ----- 0.304 ----- -0.767 1.875 -0.534 RESID 16 (C): ----- 0.551 ----- -2.579 9.511 0.599 RESID 17 (N): ----- 0.263 ----- -0.690 -1.266 0.516 RESID 18 (D): ----- -0.052 ----- 0.794 -0.418 0.432 RESID 19 (L): ----- 0.181 ----- ----- 0.271 0.111 RESID 20 (K): ----- -0.113 ----- 1.817 -1.021 0.480 RESID 21 (I): ----- 0.067 ----- 0.194 -0.272 0.314 RESID 22 (G): ----- ----- ----- 0.061 ----- 0.802 RESID 23 (Y): ----- -0.292 ----- ----- -4.858 0.522 RESID 24 (E): ----- 0.049 ----- -1.131 -0.981 0.347 RESID 25 (C): ----- 0.472 ----- -7.194 10.646 -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 27 Average Difference: -0.147 +/- 0.259 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: 2.639 ppm Count: 22 Average Difference: 1.155 +/- 2.429 ppm DATA CS_STAT_INFO CB RMS: 4.383 ppm Count: 20 Average Difference: -1.296 +/- 4.296 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 24 Average Difference: -0.318 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.378 0.027 RESID 2 (T): CA 61.495 61.495 62.053 -0.558 RESID 2 (T): CB 70.521 70.521 69.450 1.071 RESID 2 (T): H 8.575 8.575 8.405 0.170 RESID 3 (N): HA 5.262 5.262 5.080 0.182 RESID 3 (N): CA 50.550 50.550 52.058 -1.508 RESID 3 (N): CB 37.177 37.177 39.021 -1.844 RESID 3 (N): H 9.143 9.143 8.790 0.353 RESID 4 (E): HA 3.683 3.683 4.086 -0.403 RESID 4 (E): CA 60.432 60.432 58.785 1.647 RESID 4 (E): CB 27.878 27.878 29.156 -1.278 RESID 4 (E): H 9.480 9.480 8.636 0.844 RESID 5 (C): HA 4.106 4.106 4.191 -0.085 RESID 5 (C): CA 53.331 53.331 60.974 -7.643 RESID 5 (C): CB 36.002 36.002 25.516 10.486 RESID 5 (C): H 7.960 7.960 7.854 0.106 RESID 6 (L): HA 4.118 4.118 4.041 0.077 RESID 6 (L): CA 55.703 55.703 56.912 -1.209 RESID 6 (L): CB 41.047 41.047 42.001 -0.954 RESID 6 (L): H 7.048 7.048 7.550 -0.502 RESID 7 (D): HA 4.808 4.808 4.705 0.103 RESID 7 (D): CA 52.216 52.216 52.965 -0.749 RESID 7 (D): CB 40.633 40.633 41.847 -1.214 RESID 7 (D): H 7.126 7.126 7.517 -0.391 RESID 8 (N): HA 4.355 4.355 4.211 0.144 RESID 8 (N): CA 53.784 53.784 53.819 -0.035 RESID 8 (N): H 9.264 9.264 9.109 0.155 RESID 9 (N): HA 4.782 4.782 4.555 0.227 RESID 9 (N): CA 54.201 54.201 54.028 0.173 RESID 9 (N): CB 40.118 40.118 37.594 2.524 RESID 9 (N): H 8.813 8.813 8.438 0.375 RESID 10 (G): CA 45.633 45.633 45.524 0.109 RESID 10 (G): H 7.911 7.911 8.281 -0.370 RESID 11 (G): CA 44.781 44.781 44.954 -0.173 RESID 11 (G): H 8.404 8.404 7.886 0.518 RESID 12 (C): HA 4.842 4.842 4.746 0.096 RESID 12 (C): CA 56.269 56.269 58.039 -1.770 RESID 12 (C): CB 33.663 33.663 29.093 4.570 RESID 12 (C): H 8.208 8.208 7.811 0.397 RESID 13 (S): HA 4.176 4.176 4.394 -0.218 RESID 13 (S): CA 60.590 60.590 59.593 0.997 RESID 13 (S): CB 62.505 62.505 63.671 -1.166 RESID 13 (S): H 9.300 9.300 8.488 0.812 RESID 14 (H): HA 4.914 4.914 4.680 0.234 RESID 14 (H): CA 52.075 52.075 55.496 -3.421 RESID 14 (H): CB 29.945 29.945 30.879 -0.934 RESID 14 (H): H 8.991 8.991 7.678 1.313 RESID 15 (V): HA 4.239 4.239 3.999 0.240 RESID 15 (V): CA 62.506 62.506 63.490 -0.985 RESID 15 (V): CB 33.468 33.468 31.614 1.854 RESID 15 (V): H 7.841 7.841 8.556 -0.715 RESID 16 (C): HA 5.382 5.382 5.332 0.050 RESID 16 (C): CA 55.676 55.676 57.334 -1.659 RESID 16 (C): CB 38.073 38.073 29.891 8.182 RESID 16 (C): H 9.134 9.134 8.836 0.298 RESID 17 (N): HA 5.213 5.213 4.991 0.222 RESID 17 (N): CA 51.736 51.736 52.770 -1.034 RESID 17 (N): CB 40.682 40.682 42.770 -2.087 RESID 17 (N): H 9.784 9.784 9.327 0.457 RESID 18 (D): HA 4.675 4.675 4.671 0.004 RESID 18 (D): CA 55.439 55.439 54.661 0.777 RESID 18 (D): CB 40.946 40.946 41.459 -0.513 RESID 18 (D): H 8.954 8.954 8.659 0.295 RESID 19 (L): HA 4.792 4.792 4.529 0.263 RESID 19 (L): CB 44.670 44.670 44.603 0.067 RESID 19 (L): H 7.818 7.818 7.778 0.040 RESID 20 (K): HA 3.978 3.978 4.126 -0.148 RESID 20 (K): CA 60.201 60.201 57.803 2.397 RESID 20 (K): CB 31.527 31.527 32.427 -0.900 RESID 20 (K): H 8.846 8.846 8.336 0.510 RESID 21 (I): HA 4.278 4.278 4.209 0.069 RESID 21 (I): CA 60.170 60.170 60.250 -0.080 RESID 21 (I): CB 37.157 37.157 37.069 0.088 RESID 21 (I): H 8.010 8.010 7.685 0.325 RESID 22 (G): CA 44.887 44.887 45.474 -0.587 RESID 22 (G): H 8.695 8.695 8.611 0.084 RESID 23 (Y): HA 4.954 4.954 5.116 -0.162 RESID 23 (Y): CB 35.781 35.781 41.295 -5.514 RESID 23 (Y): H 8.502 8.502 7.777 0.725 RESID 24 (E): HA 4.706 4.706 4.684 0.022 RESID 24 (E): CA 53.835 53.835 54.239 -0.404 RESID 24 (E): CB 32.723 32.723 33.733 -1.010 RESID 24 (E): H 9.253 9.253 9.216 0.037 RESID 25 (C): HA 5.767 5.767 5.457 0.310 RESID 25 (C): CA 51.053 51.053 58.069 -7.016 RESID 25 (C): CB 38.286 38.286 27.586 10.700 RESID 25 (C): H 8.838 8.838 8.847 -0.009 N HA C CA CB H RESID 3 (N): ----- 0.182 ----- -1.508 -1.844 0.353 RESID 4 (E): ----- -0.403 ----- 1.647 -1.278 0.844 RESID 5 (C): ----- -0.085 ----- -7.643 10.486 0.106 RESID 6 (L): ----- 0.077 ----- -1.209 -0.954 -0.502 RESID 7 (D): ----- 0.103 ----- -0.749 -1.214 -0.391 RESID 8 (N): ----- 0.144 ----- -0.035 ----- 0.155 RESID 9 (N): ----- 0.227 ----- 0.173 2.524 0.375 RESID 10 (G): ----- ----- ----- 0.109 ----- -0.370 RESID 11 (G): ----- ----- ----- -0.173 ----- 0.518 RESID 12 (C): ----- 0.096 ----- -1.770 4.570 0.397 RESID 13 (S): ----- -0.218 ----- 0.997 -1.166 0.812 RESID 14 (H): ----- 0.234 ----- -3.421 -0.934 1.313 RESID 15 (V): ----- 0.240 ----- -0.985 1.854 -0.715 RESID 16 (C): ----- 0.050 ----- -1.659 8.182 0.298 RESID 17 (N): ----- 0.222 ----- -1.034 -2.087 0.457 RESID 18 (D): ----- 0.004 ----- 0.777 -0.513 0.295 RESID 19 (L): ----- 0.263 ----- ----- 0.067 0.040 RESID 20 (K): ----- -0.148 ----- 2.397 -0.900 0.510 RESID 21 (I): ----- 0.069 ----- -0.080 0.088 0.325 RESID 22 (G): ----- ----- ----- -0.587 ----- 0.084 RESID 23 (Y): ----- -0.162 ----- ----- -5.514 0.725 RESID 24 (E): ----- 0.022 ----- -0.404 -1.010 0.037 RESID 25 (C): ----- 0.310 ----- -7.016 10.700 -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 27 Average Difference: -0.121 +/- 0.234 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: 2.545 ppm Count: 22 Average Difference: 1.033 +/- 2.381 ppm DATA CS_STAT_INFO CB RMS: 4.300 ppm Count: 20 Average Difference: -1.106 +/- 4.263 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 24 Average Difference: -0.243 +/- 0.456 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.314 0.091 RESID 2 (T): CA 61.495 61.495 62.328 -0.833 RESID 2 (T): CB 70.521 70.521 69.034 1.486 RESID 2 (T): H 8.575 8.575 8.117 0.458 RESID 3 (N): HA 5.262 5.262 5.230 0.032 RESID 3 (N): CA 50.550 50.550 51.967 -1.417 RESID 3 (N): CB 37.177 37.177 39.280 -2.103 RESID 3 (N): H 9.143 9.143 8.110 1.033 RESID 4 (E): HA 3.683 3.683 4.138 -0.455 RESID 4 (E): CA 60.432 60.432 59.054 1.378 RESID 4 (E): CB 27.878 27.878 29.493 -1.615 RESID 4 (E): H 9.480 9.480 8.610 0.870 RESID 5 (C): HA 4.106 4.106 4.260 -0.154 RESID 5 (C): CA 53.331 53.331 61.566 -8.235 RESID 5 (C): CB 36.002 36.002 25.794 10.208 RESID 5 (C): H 7.960 7.960 7.898 0.062 RESID 6 (L): HA 4.118 4.118 4.091 0.027 RESID 6 (L): CA 55.703 55.703 56.387 -0.684 RESID 6 (L): CB 41.047 41.047 41.991 -0.944 RESID 6 (L): H 7.048 7.048 7.939 -0.891 RESID 7 (D): HA 4.808 4.808 4.598 0.210 RESID 7 (D): CA 52.216 52.216 53.861 -1.645 RESID 7 (D): CB 40.633 40.633 40.968 -0.335 RESID 7 (D): H 7.126 7.126 7.437 -0.311 RESID 8 (N): HA 4.355 4.355 4.279 0.076 RESID 8 (N): CA 53.784 53.784 54.209 -0.424 RESID 8 (N): H 9.264 9.264 8.945 0.319 RESID 9 (N): HA 4.782 4.782 4.510 0.272 RESID 9 (N): CA 54.201 54.201 54.032 0.169 RESID 9 (N): CB 40.118 40.118 37.619 2.499 RESID 9 (N): H 8.813 8.813 8.405 0.408 RESID 10 (G): CA 45.633 45.633 45.138 0.495 RESID 10 (G): H 7.911 7.911 8.217 -0.306 RESID 11 (G): CA 44.781 44.781 44.990 -0.209 RESID 11 (G): H 8.404 8.404 7.791 0.613 RESID 12 (C): HA 4.842 4.842 4.724 0.118 RESID 12 (C): CA 56.269 56.269 58.546 -2.277 RESID 12 (C): CB 33.663 33.663 29.153 4.510 RESID 12 (C): H 8.208 8.208 7.611 0.597 RESID 13 (S): HA 4.176 4.176 4.290 -0.114 RESID 13 (S): CA 60.590 60.590 59.123 1.468 RESID 13 (S): CB 62.505 62.505 63.373 -0.868 RESID 13 (S): H 9.300 9.300 8.592 0.708 RESID 14 (H): HA 4.914 4.914 4.730 0.184 RESID 14 (H): CA 52.075 52.075 54.764 -2.689 RESID 14 (H): CB 29.945 29.945 31.325 -1.380 RESID 14 (H): H 8.991 8.991 7.436 1.555 RESID 15 (V): HA 4.239 4.239 4.009 0.230 RESID 15 (V): CA 62.506 62.506 63.267 -0.761 RESID 15 (V): CB 33.468 33.468 31.341 2.127 RESID 15 (V): H 7.841 7.841 8.261 -0.420 RESID 16 (C): HA 5.382 5.382 5.112 0.270 RESID 16 (C): CA 55.676 55.676 57.719 -2.043 RESID 16 (C): CB 38.073 38.073 28.490 9.583 RESID 16 (C): H 9.134 9.134 8.739 0.395 RESID 17 (N): HA 5.213 5.213 4.891 0.322 RESID 17 (N): CA 51.736 51.736 51.960 -0.224 RESID 17 (N): CB 40.682 40.682 40.751 -0.069 RESID 17 (N): H 9.784 9.784 9.421 0.363 RESID 18 (D): HA 4.675 4.675 4.637 0.038 RESID 18 (D): CA 55.439 55.439 54.678 0.761 RESID 18 (D): CB 40.946 40.946 40.903 0.043 RESID 18 (D): H 8.954 8.954 8.444 0.510 RESID 19 (L): HA 4.792 4.792 4.440 0.352 RESID 19 (L): CB 44.670 44.670 42.925 1.745 RESID 19 (L): H 7.818 7.818 8.038 -0.220 RESID 20 (K): HA 3.978 3.978 4.040 -0.062 RESID 20 (K): CA 60.201 60.201 58.703 1.498 RESID 20 (K): CB 31.527 31.527 32.780 -1.253 RESID 20 (K): H 8.846 8.846 8.300 0.546 RESID 21 (I): HA 4.278 4.278 4.130 0.148 RESID 21 (I): CA 60.170 60.170 60.420 -0.250 RESID 21 (I): CB 37.157 37.157 38.510 -1.353 RESID 21 (I): H 8.010 8.010 7.612 0.398 RESID 22 (G): CA 44.887 44.887 45.058 -0.171 RESID 22 (G): H 8.695 8.695 8.982 -0.287 RESID 23 (Y): HA 4.954 4.954 5.121 -0.167 RESID 23 (Y): CB 35.781 35.781 40.742 -4.961 RESID 23 (Y): H 8.502 8.502 7.716 0.786 RESID 24 (E): HA 4.706 4.706 4.699 0.007 RESID 24 (E): CA 53.835 53.835 53.974 -0.139 RESID 24 (E): CB 32.723 32.723 33.397 -0.674 RESID 24 (E): H 9.253 9.253 8.927 0.326 RESID 25 (C): HA 5.767 5.767 5.749 0.018 RESID 25 (C): CA 51.053 51.053 57.380 -6.327 RESID 25 (C): CB 38.286 38.286 29.141 9.145 RESID 25 (C): H 8.838 8.838 8.812 0.026 N HA C CA CB H RESID 3 (N): ----- 0.032 ----- -1.417 -2.103 1.033 RESID 4 (E): ----- -0.455 ----- 1.378 -1.615 0.870 RESID 5 (C): ----- -0.154 ----- -8.235 10.208 0.062 RESID 6 (L): ----- 0.027 ----- -0.684 -0.944 -0.891 RESID 7 (D): ----- 0.210 ----- -1.645 -0.335 -0.311 RESID 8 (N): ----- 0.076 ----- -0.424 ----- 0.319 RESID 9 (N): ----- 0.272 ----- 0.169 2.499 0.408 RESID 10 (G): ----- ----- ----- 0.495 ----- -0.306 RESID 11 (G): ----- ----- ----- -0.209 ----- 0.613 RESID 12 (C): ----- 0.118 ----- -2.277 4.510 0.597 RESID 13 (S): ----- -0.114 ----- 1.468 -0.868 0.708 RESID 14 (H): ----- 0.184 ----- -2.689 -1.380 1.555 RESID 15 (V): ----- 0.230 ----- -0.761 2.127 -0.420 RESID 16 (C): ----- 0.270 ----- -2.043 9.583 0.395 RESID 17 (N): ----- 0.322 ----- -0.224 -0.069 0.363 RESID 18 (D): ----- 0.038 ----- 0.761 0.043 0.510 RESID 19 (L): ----- 0.352 ----- ----- 1.745 -0.220 RESID 20 (K): ----- -0.062 ----- 1.498 -1.253 0.546 RESID 21 (I): ----- 0.148 ----- -0.250 -1.353 0.398 RESID 22 (G): ----- ----- ----- -0.171 ----- -0.287 RESID 23 (Y): ----- -0.167 ----- ----- -4.961 0.786 RESID 24 (E): ----- 0.007 ----- -0.139 -0.674 0.326 RESID 25 (C): ----- 0.018 ----- -6.327 9.145 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 27 Average Difference: -0.134 +/- 0.243 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: 2.508 ppm Count: 22 Average Difference: 1.025 +/- 2.343 ppm DATA CS_STAT_INFO CB RMS: 4.214 ppm Count: 20 Average Difference: -1.290 +/- 4.116 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 24 Average Difference: -0.314 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.327 0.078 RESID 2 (T): CA 61.495 61.495 61.672 -0.177 RESID 2 (T): CB 70.521 70.521 69.018 1.503 RESID 2 (T): H 8.575 8.575 8.381 0.194 RESID 3 (N): HA 5.262 5.262 5.169 0.093 RESID 3 (N): CA 50.550 50.550 52.272 -1.722 RESID 3 (N): CB 37.177 37.177 39.273 -2.096 RESID 3 (N): H 9.143 9.143 8.598 0.545 RESID 4 (E): HA 3.683 3.683 4.146 -0.463 RESID 4 (E): CA 60.432 60.432 58.675 1.758 RESID 4 (E): CB 27.878 27.878 29.446 -1.568 RESID 4 (E): H 9.480 9.480 8.477 1.003 RESID 5 (C): HA 4.106 4.106 4.188 -0.082 RESID 5 (C): CA 53.331 53.331 61.322 -7.991 RESID 5 (C): CB 36.002 36.002 25.635 10.367 RESID 5 (C): H 7.960 7.960 7.880 0.080 RESID 6 (L): HA 4.118 4.118 4.016 0.102 RESID 6 (L): CA 55.703 55.703 56.845 -1.142 RESID 6 (L): CB 41.047 41.047 41.990 -0.944 RESID 6 (L): H 7.048 7.048 7.768 -0.720 RESID 7 (D): HA 4.808 4.808 4.715 0.093 RESID 7 (D): CA 52.216 52.216 53.156 -0.940 RESID 7 (D): CB 40.633 40.633 41.861 -1.228 RESID 7 (D): H 7.126 7.126 7.536 -0.410 RESID 8 (N): HA 4.355 4.355 4.205 0.150 RESID 8 (N): CA 53.784 53.784 54.240 -0.456 RESID 8 (N): H 9.264 9.264 9.185 0.079 RESID 9 (N): HA 4.782 4.782 4.438 0.344 RESID 9 (N): CA 54.201 54.201 54.105 0.097 RESID 9 (N): CB 40.118 40.118 37.654 2.464 RESID 9 (N): H 8.813 8.813 8.532 0.281 RESID 10 (G): CA 45.633 45.633 45.246 0.387 RESID 10 (G): H 7.911 7.911 8.154 -0.243 RESID 11 (G): CA 44.781 44.781 44.930 -0.149 RESID 11 (G): H 8.404 8.404 7.863 0.541 RESID 12 (C): HA 4.842 4.842 4.545 0.297 RESID 12 (C): CA 56.269 56.269 58.986 -2.717 RESID 12 (C): CB 33.663 33.663 27.613 6.050 RESID 12 (C): H 8.208 8.208 7.773 0.435 RESID 13 (S): HA 4.176 4.176 4.382 -0.206 RESID 13 (S): CA 60.590 60.590 59.356 1.234 RESID 13 (S): CB 62.505 62.505 63.509 -1.004 RESID 13 (S): H 9.300 9.300 8.565 0.735 RESID 14 (H): HA 4.914 4.914 4.659 0.255 RESID 14 (H): CA 52.075 52.075 55.255 -3.180 RESID 14 (H): CB 29.945 29.945 30.870 -0.925 RESID 14 (H): H 8.991 8.991 7.634 1.357 RESID 15 (V): HA 4.239 4.239 3.988 0.251 RESID 15 (V): CA 62.506 62.506 62.986 -0.479 RESID 15 (V): CB 33.468 33.468 32.226 1.242 RESID 15 (V): H 7.841 7.841 8.228 -0.387 RESID 16 (C): HA 5.382 5.382 4.881 0.501 RESID 16 (C): CA 55.676 55.676 57.770 -2.095 RESID 16 (C): CB 38.073 38.073 28.968 9.105 RESID 16 (C): H 9.134 9.134 8.843 0.291 RESID 17 (N): HA 5.213 5.213 4.924 0.289 RESID 17 (N): CA 51.736 51.736 52.315 -0.579 RESID 17 (N): CB 40.682 40.682 41.466 -0.784 RESID 17 (N): H 9.784 9.784 9.296 0.488 RESID 18 (D): HA 4.675 4.675 4.743 -0.068 RESID 18 (D): CA 55.439 55.439 54.115 1.324 RESID 18 (D): CB 40.946 40.946 40.753 0.193 RESID 18 (D): H 8.954 8.954 8.526 0.428 RESID 19 (L): HA 4.792 4.792 4.437 0.355 RESID 19 (L): CB 44.670 44.670 42.873 1.797 RESID 19 (L): H 7.818 7.818 8.062 -0.244 RESID 20 (K): HA 3.978 3.978 4.069 -0.091 RESID 20 (K): CA 60.201 60.201 58.535 1.666 RESID 20 (K): CB 31.527 31.527 32.678 -1.151 RESID 20 (K): H 8.846 8.846 8.380 0.466 RESID 21 (I): HA 4.278 4.278 4.341 -0.063 RESID 21 (I): CA 60.170 60.170 60.099 0.071 RESID 21 (I): CB 37.157 37.157 38.791 -1.634 RESID 21 (I): H 8.010 8.010 7.514 0.496 RESID 22 (G): CA 44.887 44.887 45.398 -0.511 RESID 22 (G): H 8.695 8.695 8.212 0.483 RESID 23 (Y): HA 4.954 4.954 5.096 -0.142 RESID 23 (Y): CB 35.781 35.781 40.621 -4.840 RESID 23 (Y): H 8.502 8.502 7.964 0.538 RESID 24 (E): HA 4.706 4.706 4.638 0.068 RESID 24 (E): CA 53.835 53.835 54.417 -0.582 RESID 24 (E): CB 32.723 32.723 33.695 -0.972 RESID 24 (E): H 9.253 9.253 8.874 0.379 RESID 25 (C): HA 5.767 5.767 5.321 0.446 RESID 25 (C): CA 51.053 51.053 58.274 -7.221 RESID 25 (C): CB 38.286 38.286 27.002 11.284 RESID 25 (C): H 8.838 8.838 8.892 -0.054 N HA C CA CB H RESID 3 (N): ----- 0.093 ----- -1.722 -2.096 0.545 RESID 4 (E): ----- -0.463 ----- 1.758 -1.568 1.003 RESID 5 (C): ----- -0.082 ----- -7.991 10.367 0.080 RESID 6 (L): ----- 0.102 ----- -1.142 -0.944 -0.720 RESID 7 (D): ----- 0.093 ----- -0.940 -1.228 -0.410 RESID 8 (N): ----- 0.150 ----- -0.456 ----- 0.079 RESID 9 (N): ----- 0.344 ----- 0.097 2.464 0.281 RESID 10 (G): ----- ----- ----- 0.387 ----- -0.243 RESID 11 (G): ----- ----- ----- -0.149 ----- 0.541 RESID 12 (C): ----- 0.297 ----- -2.717 6.050 0.435 RESID 13 (S): ----- -0.206 ----- 1.234 -1.004 0.735 RESID 14 (H): ----- 0.255 ----- -3.180 -0.925 1.357 RESID 15 (V): ----- 0.251 ----- -0.479 1.242 -0.387 RESID 16 (C): ----- 0.501 ----- -2.095 9.105 0.291 RESID 17 (N): ----- 0.289 ----- -0.579 -0.784 0.488 RESID 18 (D): ----- -0.068 ----- 1.324 0.193 0.428 RESID 19 (L): ----- 0.355 ----- ----- 1.797 -0.244 RESID 20 (K): ----- -0.091 ----- 1.666 -1.151 0.466 RESID 21 (I): ----- -0.063 ----- 0.071 -1.634 0.496 RESID 22 (G): ----- ----- ----- -0.511 ----- 0.483 RESID 23 (Y): ----- -0.142 ----- ----- -4.840 0.538 RESID 24 (E): ----- 0.068 ----- -0.582 -0.972 0.379 RESID 25 (C): ----- 0.446 ----- -7.221 11.284 -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 27 Average Difference: -0.164 +/- 0.265 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: 2.644 ppm Count: 22 Average Difference: 1.064 +/- 2.477 ppm DATA CS_STAT_INFO CB RMS: 4.514 ppm Count: 20 Average Difference: -1.343 +/- 4.422 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 24 Average Difference: -0.282 +/- 0.466 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.152 0.253 RESID 2 (T): CA 61.495 61.495 62.453 -0.958 RESID 2 (T): CB 70.521 70.521 69.424 1.097 RESID 2 (T): H 8.575 8.575 8.210 0.365 RESID 3 (N): HA 5.262 5.262 5.133 0.129 RESID 3 (N): CA 50.550 50.550 52.200 -1.650 RESID 3 (N): CB 37.177 37.177 39.506 -2.329 RESID 3 (N): H 9.143 9.143 8.543 0.600 RESID 4 (E): HA 3.683 3.683 3.862 -0.179 RESID 4 (E): CA 60.432 60.432 59.216 1.216 RESID 4 (E): CB 27.878 27.878 28.840 -0.962 RESID 4 (E): H 9.480 9.480 8.641 0.839 RESID 5 (C): HA 4.106 4.106 4.176 -0.070 RESID 5 (C): CA 53.331 53.331 60.929 -7.598 RESID 5 (C): CB 36.002 36.002 25.815 10.187 RESID 5 (C): H 7.960 7.960 8.244 -0.284 RESID 6 (L): HA 4.118 4.118 4.097 0.021 RESID 6 (L): CA 55.703 55.703 56.723 -1.020 RESID 6 (L): CB 41.047 41.047 41.911 -0.864 RESID 6 (L): H 7.048 7.048 7.715 -0.667 RESID 7 (D): HA 4.808 4.808 4.679 0.129 RESID 7 (D): CA 52.216 52.216 53.075 -0.860 RESID 7 (D): CB 40.633 40.633 40.486 0.147 RESID 7 (D): H 7.126 7.126 7.588 -0.462 RESID 8 (N): HA 4.355 4.355 4.271 0.084 RESID 8 (N): CA 53.784 53.784 53.940 -0.156 RESID 8 (N): H 9.264 9.264 8.891 0.373 RESID 9 (N): HA 4.782 4.782 4.433 0.349 RESID 9 (N): CA 54.201 54.201 54.255 -0.054 RESID 9 (N): CB 40.118 40.118 37.732 2.386 RESID 9 (N): H 8.813 8.813 8.381 0.432 RESID 10 (G): CA 45.633 45.633 45.396 0.237 RESID 10 (G): H 7.911 7.911 8.426 -0.515 RESID 11 (G): CA 44.781 44.781 45.223 -0.442 RESID 11 (G): H 8.404 8.404 7.758 0.646 RESID 12 (C): HA 4.842 4.842 4.665 0.177 RESID 12 (C): CA 56.269 56.269 58.340 -2.071 RESID 12 (C): CB 33.663 33.663 28.269 5.394 RESID 12 (C): H 8.208 8.208 7.763 0.445 RESID 13 (S): HA 4.176 4.176 4.429 -0.253 RESID 13 (S): CA 60.590 60.590 59.991 0.599 RESID 13 (S): CB 62.505 62.505 63.541 -1.036 RESID 13 (S): H 9.300 9.300 8.655 0.645 RESID 14 (H): HA 4.914 4.914 4.757 0.157 RESID 14 (H): CA 52.075 52.075 55.068 -2.993 RESID 14 (H): CB 29.945 29.945 31.651 -1.706 RESID 14 (H): H 8.991 8.991 7.630 1.361 RESID 15 (V): HA 4.239 4.239 3.843 0.396 RESID 15 (V): CA 62.506 62.506 63.893 -1.387 RESID 15 (V): CB 33.468 33.468 32.147 1.321 RESID 15 (V): H 7.841 7.841 8.624 -0.783 RESID 16 (C): HA 5.382 5.382 5.108 0.274 RESID 16 (C): CA 55.676 55.676 57.835 -2.159 RESID 16 (C): CB 38.073 38.073 28.375 9.698 RESID 16 (C): H 9.134 9.134 8.471 0.663 RESID 17 (N): HA 5.213 5.213 4.966 0.247 RESID 17 (N): CA 51.736 51.736 52.473 -0.737 RESID 17 (N): CB 40.682 40.682 42.417 -1.735 RESID 17 (N): H 9.784 9.784 9.287 0.497 RESID 18 (D): HA 4.675 4.675 4.753 -0.078 RESID 18 (D): CA 55.439 55.439 54.217 1.222 RESID 18 (D): CB 40.946 40.946 41.445 -0.499 RESID 18 (D): H 8.954 8.954 8.492 0.462 RESID 19 (L): HA 4.792 4.792 4.725 0.067 RESID 19 (L): CB 44.670 44.670 44.503 0.167 RESID 19 (L): H 7.818 7.818 7.858 -0.040 RESID 20 (K): HA 3.978 3.978 4.201 -0.223 RESID 20 (K): CA 60.201 60.201 58.191 2.010 RESID 20 (K): CB 31.527 31.527 32.840 -1.313 RESID 20 (K): H 8.846 8.846 8.632 0.214 RESID 21 (I): HA 4.278 4.278 4.475 -0.197 RESID 21 (I): CA 60.170 60.170 59.623 0.547 RESID 21 (I): CB 37.157 37.157 36.516 0.641 RESID 21 (I): H 8.010 8.010 7.588 0.422 RESID 22 (G): CA 44.887 44.887 44.913 -0.026 RESID 22 (G): H 8.695 8.695 7.527 1.168 RESID 23 (Y): HA 4.954 4.954 5.307 -0.353 RESID 23 (Y): CB 35.781 35.781 40.725 -4.944 RESID 23 (Y): H 8.502 8.502 8.126 0.376 RESID 24 (E): HA 4.706 4.706 4.555 0.151 RESID 24 (E): CA 53.835 53.835 54.166 -0.331 RESID 24 (E): CB 32.723 32.723 33.692 -0.969 RESID 24 (E): H 9.253 9.253 8.890 0.363 RESID 25 (C): HA 5.767 5.767 5.122 0.645 RESID 25 (C): CA 51.053 51.053 57.653 -6.600 RESID 25 (C): CB 38.286 38.286 27.179 11.107 RESID 25 (C): H 8.838 8.838 8.800 0.038 N HA C CA CB H RESID 3 (N): ----- 0.129 ----- -1.650 -2.329 0.600 RESID 4 (E): ----- -0.179 ----- 1.216 -0.962 0.839 RESID 5 (C): ----- -0.070 ----- -7.598 10.187 -0.284 RESID 6 (L): ----- 0.021 ----- -1.020 -0.864 -0.667 RESID 7 (D): ----- 0.129 ----- -0.860 0.147 -0.462 RESID 8 (N): ----- 0.084 ----- -0.156 ----- 0.373 RESID 9 (N): ----- 0.349 ----- -0.054 2.386 0.432 RESID 10 (G): ----- ----- ----- 0.237 ----- -0.515 RESID 11 (G): ----- ----- ----- -0.442 ----- 0.646 RESID 12 (C): ----- 0.177 ----- -2.071 5.394 0.445 RESID 13 (S): ----- -0.253 ----- 0.599 -1.036 0.645 RESID 14 (H): ----- 0.157 ----- -2.993 -1.706 1.361 RESID 15 (V): ----- 0.396 ----- -1.387 1.321 -0.783 RESID 16 (C): ----- 0.274 ----- -2.159 9.698 0.663 RESID 17 (N): ----- 0.247 ----- -0.737 -1.735 0.497 RESID 18 (D): ----- -0.078 ----- 1.222 -0.499 0.462 RESID 19 (L): ----- 0.067 ----- ----- 0.167 -0.040 RESID 20 (K): ----- -0.223 ----- 2.010 -1.313 0.214 RESID 21 (I): ----- -0.197 ----- 0.547 0.641 0.422 RESID 22 (G): ----- ----- ----- -0.026 ----- 1.168 RESID 23 (Y): ----- -0.353 ----- ----- -4.944 0.376 RESID 24 (E): ----- 0.151 ----- -0.331 -0.969 0.363 RESID 25 (C): ----- 0.645 ----- -6.600 11.107 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 27 Average Difference: -0.144 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.478 ppm Count: 22 Average Difference: 1.055 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 4.477 ppm Count: 20 Average Difference: -1.289 +/- 4.398 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 24 Average Difference: -0.298 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.300 0.105 RESID 2 (T): CA 61.495 61.495 61.718 -0.223 RESID 2 (T): CB 70.521 70.521 69.045 1.476 RESID 2 (T): H 8.575 8.575 8.437 0.138 RESID 3 (N): HA 5.262 5.262 5.219 0.043 RESID 3 (N): CA 50.550 50.550 52.262 -1.712 RESID 3 (N): CB 37.177 37.177 39.126 -1.949 RESID 3 (N): H 9.143 9.143 8.696 0.447 RESID 4 (E): HA 3.683 3.683 4.097 -0.414 RESID 4 (E): CA 60.432 60.432 58.603 1.829 RESID 4 (E): CB 27.878 27.878 29.250 -1.372 RESID 4 (E): H 9.480 9.480 8.453 1.027 RESID 5 (C): HA 4.106 4.106 4.167 -0.061 RESID 5 (C): CA 53.331 53.331 61.470 -8.139 RESID 5 (C): CB 36.002 36.002 25.733 10.269 RESID 5 (C): H 7.960 7.960 7.941 0.019 RESID 6 (L): HA 4.118 4.118 4.085 0.033 RESID 6 (L): CA 55.703 55.703 56.468 -0.765 RESID 6 (L): CB 41.047 41.047 41.967 -0.920 RESID 6 (L): H 7.048 7.048 7.823 -0.775 RESID 7 (D): HA 4.808 4.808 4.684 0.124 RESID 7 (D): CA 52.216 52.216 53.118 -0.902 RESID 7 (D): CB 40.633 40.633 41.755 -1.122 RESID 7 (D): H 7.126 7.126 7.514 -0.388 RESID 8 (N): HA 4.355 4.355 4.193 0.162 RESID 8 (N): CA 53.784 53.784 54.001 -0.217 RESID 8 (N): H 9.264 9.264 9.138 0.126 RESID 9 (N): HA 4.782 4.782 4.532 0.250 RESID 9 (N): CA 54.201 54.201 54.194 0.007 RESID 9 (N): CB 40.118 40.118 37.941 2.177 RESID 9 (N): H 8.813 8.813 8.490 0.323 RESID 10 (G): CA 45.633 45.633 45.458 0.175 RESID 10 (G): H 7.911 7.911 8.426 -0.515 RESID 11 (G): CA 44.781 44.781 44.957 -0.176 RESID 11 (G): H 8.404 8.404 7.856 0.548 RESID 12 (C): HA 4.842 4.842 4.654 0.188 RESID 12 (C): CA 56.269 56.269 58.507 -2.238 RESID 12 (C): CB 33.663 33.663 27.663 6.000 RESID 12 (C): H 8.208 8.208 7.786 0.422 RESID 13 (S): HA 4.176 4.176 4.254 -0.078 RESID 13 (S): CA 60.590 60.590 59.932 0.658 RESID 13 (S): CB 62.505 62.505 63.443 -0.938 RESID 13 (S): H 9.300 9.300 8.837 0.463 RESID 14 (H): HA 4.914 4.914 4.785 0.129 RESID 14 (H): CA 52.075 52.075 54.733 -2.658 RESID 14 (H): CB 29.945 29.945 31.336 -1.391 RESID 14 (H): H 8.991 8.991 7.631 1.360 RESID 15 (V): HA 4.239 4.239 3.995 0.244 RESID 15 (V): CA 62.506 62.506 63.074 -0.568 RESID 15 (V): CB 33.468 33.468 32.143 1.325 RESID 15 (V): H 7.841 7.841 8.596 -0.755 RESID 16 (C): HA 5.382 5.382 5.046 0.336 RESID 16 (C): CA 55.676 55.676 57.730 -2.054 RESID 16 (C): CB 38.073 38.073 29.342 8.731 RESID 16 (C): H 9.134 9.134 8.562 0.572 RESID 17 (N): HA 5.213 5.213 4.930 0.283 RESID 17 (N): CA 51.736 51.736 52.162 -0.426 RESID 17 (N): CB 40.682 40.682 40.908 -0.226 RESID 17 (N): H 9.784 9.784 9.403 0.381 RESID 18 (D): HA 4.675 4.675 4.738 -0.063 RESID 18 (D): CA 55.439 55.439 54.682 0.757 RESID 18 (D): CB 40.946 40.946 40.877 0.069 RESID 18 (D): H 8.954 8.954 8.554 0.400 RESID 19 (L): HA 4.792 4.792 4.656 0.136 RESID 19 (L): CB 44.670 44.670 44.523 0.147 RESID 19 (L): H 7.818 7.818 7.770 0.048 RESID 20 (K): HA 3.978 3.978 4.074 -0.096 RESID 20 (K): CA 60.201 60.201 58.270 1.931 RESID 20 (K): CB 31.527 31.527 32.417 -0.890 RESID 20 (K): H 8.846 8.846 8.358 0.488 RESID 21 (I): HA 4.278 4.278 4.357 -0.079 RESID 21 (I): CA 60.170 60.170 60.642 -0.472 RESID 21 (I): CB 37.157 37.157 39.181 -2.024 RESID 21 (I): H 8.010 8.010 7.444 0.566 RESID 22 (G): CA 44.887 44.887 45.390 -0.503 RESID 22 (G): H 8.695 8.695 8.401 0.294 RESID 23 (Y): HA 4.954 4.954 5.125 -0.171 RESID 23 (Y): CB 35.781 35.781 40.923 -5.142 RESID 23 (Y): H 8.502 8.502 7.887 0.615 RESID 24 (E): HA 4.706 4.706 4.683 0.023 RESID 24 (E): CA 53.835 53.835 54.176 -0.341 RESID 24 (E): CB 32.723 32.723 33.979 -1.256 RESID 24 (E): H 9.253 9.253 8.881 0.372 RESID 25 (C): HA 5.767 5.767 5.216 0.551 RESID 25 (C): CA 51.053 51.053 58.425 -7.372 RESID 25 (C): CB 38.286 38.286 26.775 11.511 RESID 25 (C): H 8.838 8.838 8.837 0.001 N HA C CA CB H RESID 3 (N): ----- 0.043 ----- -1.712 -1.949 0.447 RESID 4 (E): ----- -0.414 ----- 1.829 -1.372 1.027 RESID 5 (C): ----- -0.061 ----- -8.139 10.269 0.019 RESID 6 (L): ----- 0.033 ----- -0.765 -0.920 -0.775 RESID 7 (D): ----- 0.124 ----- -0.902 -1.122 -0.388 RESID 8 (N): ----- 0.162 ----- -0.217 ----- 0.126 RESID 9 (N): ----- 0.250 ----- 0.007 2.177 0.323 RESID 10 (G): ----- ----- ----- 0.175 ----- -0.515 RESID 11 (G): ----- ----- ----- -0.176 ----- 0.548 RESID 12 (C): ----- 0.188 ----- -2.238 6.000 0.422 RESID 13 (S): ----- -0.078 ----- 0.658 -0.938 0.463 RESID 14 (H): ----- 0.129 ----- -2.658 -1.391 1.360 RESID 15 (V): ----- 0.244 ----- -0.568 1.325 -0.755 RESID 16 (C): ----- 0.336 ----- -2.054 8.731 0.572 RESID 17 (N): ----- 0.283 ----- -0.426 -0.226 0.381 RESID 18 (D): ----- -0.063 ----- 0.757 0.069 0.400 RESID 19 (L): ----- 0.136 ----- ----- 0.147 0.048 RESID 20 (K): ----- -0.096 ----- 1.931 -0.890 0.488 RESID 21 (I): ----- -0.079 ----- -0.472 -2.024 0.566 RESID 22 (G): ----- ----- ----- -0.503 ----- 0.294 RESID 23 (Y): ----- -0.171 ----- ----- -5.142 0.615 RESID 24 (E): ----- 0.023 ----- -0.341 -1.256 0.372 RESID 25 (C): ----- 0.551 ----- -7.372 11.511 0.001 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 27 Average Difference: -0.145 +/- 0.254 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: 2.616 ppm Count: 22 Average Difference: 1.064 +/- 2.446 ppm DATA CS_STAT_INFO CB RMS: 4.486 ppm Count: 20 Average Difference: -1.224 +/- 4.428 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 24 Average Difference: -0.257 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.211 0.194 RESID 2 (T): CA 61.495 61.495 62.394 -0.899 RESID 2 (T): CB 70.521 70.521 68.837 1.684 RESID 2 (T): H 8.575 8.575 8.482 0.093 RESID 3 (N): HA 5.262 5.262 5.064 0.198 RESID 3 (N): CA 50.550 50.550 52.061 -1.511 RESID 3 (N): CB 37.177 37.177 39.395 -2.218 RESID 3 (N): H 9.143 9.143 8.158 0.985 RESID 4 (E): HA 3.683 3.683 4.160 -0.477 RESID 4 (E): CA 60.432 60.432 58.695 1.737 RESID 4 (E): CB 27.878 27.878 29.312 -1.434 RESID 4 (E): H 9.480 9.480 8.553 0.927 RESID 5 (C): HA 4.106 4.106 4.239 -0.133 RESID 5 (C): CA 53.331 53.331 61.585 -8.254 RESID 5 (C): CB 36.002 36.002 25.954 10.048 RESID 5 (C): H 7.960 7.960 8.326 -0.366 RESID 6 (L): HA 4.118 4.118 4.155 -0.037 RESID 6 (L): CA 55.703 55.703 57.247 -1.544 RESID 6 (L): CB 41.047 41.047 41.468 -0.421 RESID 6 (L): H 7.048 7.048 7.353 -0.305 RESID 7 (D): HA 4.808 4.808 4.562 0.246 RESID 7 (D): CA 52.216 52.216 53.391 -1.175 RESID 7 (D): CB 40.633 40.633 40.156 0.477 RESID 7 (D): H 7.126 7.126 7.687 -0.561 RESID 8 (N): HA 4.355 4.355 4.281 0.074 RESID 8 (N): CA 53.784 53.784 54.254 -0.470 RESID 8 (N): H 9.264 9.264 8.727 0.537 RESID 9 (N): HA 4.782 4.782 4.463 0.319 RESID 9 (N): CA 54.201 54.201 54.164 0.037 RESID 9 (N): CB 40.118 40.118 37.986 2.132 RESID 9 (N): H 8.813 8.813 8.368 0.445 RESID 10 (G): CA 45.633 45.633 45.390 0.243 RESID 10 (G): H 7.911 7.911 8.400 -0.489 RESID 11 (G): CA 44.781 44.781 45.266 -0.485 RESID 11 (G): H 8.404 8.404 7.835 0.569 RESID 12 (C): HA 4.842 4.842 4.581 0.261 RESID 12 (C): CA 56.269 56.269 58.522 -2.252 RESID 12 (C): CB 33.663 33.663 27.627 6.036 RESID 12 (C): H 8.208 8.208 7.865 0.343 RESID 13 (S): HA 4.176 4.176 4.276 -0.100 RESID 13 (S): CA 60.590 60.590 59.729 0.861 RESID 13 (S): CB 62.505 62.505 63.488 -0.983 RESID 13 (S): H 9.300 9.300 8.847 0.453 RESID 14 (H): HA 4.914 4.914 4.856 0.058 RESID 14 (H): CA 52.075 52.075 54.835 -2.760 RESID 14 (H): CB 29.945 29.945 31.305 -1.360 RESID 14 (H): H 8.991 8.991 7.532 1.459 RESID 15 (V): HA 4.239 4.239 3.904 0.335 RESID 15 (V): CA 62.506 62.506 63.595 -1.089 RESID 15 (V): CB 33.468 33.468 32.449 1.019 RESID 15 (V): H 7.841 7.841 8.492 -0.651 RESID 16 (C): HA 5.382 5.382 4.914 0.468 RESID 16 (C): CA 55.676 55.676 57.801 -2.126 RESID 16 (C): CB 38.073 38.073 29.189 8.884 RESID 16 (C): H 9.134 9.134 8.920 0.214 RESID 17 (N): HA 5.213 5.213 4.972 0.241 RESID 17 (N): CA 51.736 51.736 52.669 -0.932 RESID 17 (N): CB 40.682 40.682 41.719 -1.037 RESID 17 (N): H 9.784 9.784 9.294 0.490 RESID 18 (D): HA 4.675 4.675 4.639 0.036 RESID 18 (D): CA 55.439 55.439 55.354 0.085 RESID 18 (D): CB 40.946 40.946 41.300 -0.354 RESID 18 (D): H 8.954 8.954 8.554 0.400 RESID 19 (L): HA 4.792 4.792 4.659 0.133 RESID 19 (L): CB 44.670 44.670 44.939 -0.269 RESID 19 (L): H 7.818 7.818 7.950 -0.132 RESID 20 (K): HA 3.978 3.978 4.120 -0.142 RESID 20 (K): CA 60.201 60.201 58.239 1.962 RESID 20 (K): CB 31.527 31.527 32.458 -0.931 RESID 20 (K): H 8.846 8.846 8.371 0.475 RESID 21 (I): HA 4.278 4.278 4.314 -0.036 RESID 21 (I): CA 60.170 60.170 60.749 -0.579 RESID 21 (I): CB 37.157 37.157 38.936 -1.779 RESID 21 (I): H 8.010 8.010 7.495 0.515 RESID 22 (G): CA 44.887 44.887 45.699 -0.812 RESID 22 (G): H 8.695 8.695 8.555 0.140 RESID 23 (Y): HA 4.954 4.954 5.086 -0.132 RESID 23 (Y): CB 35.781 35.781 40.827 -5.046 RESID 23 (Y): H 8.502 8.502 8.098 0.404 RESID 24 (E): HA 4.706 4.706 4.583 0.123 RESID 24 (E): CA 53.835 53.835 54.542 -0.707 RESID 24 (E): CB 32.723 32.723 33.630 -0.907 RESID 24 (E): H 9.253 9.253 8.824 0.429 RESID 25 (C): HA 5.767 5.767 5.137 0.630 RESID 25 (C): CA 51.053 51.053 58.496 -7.444 RESID 25 (C): CB 38.286 38.286 27.302 10.984 RESID 25 (C): H 8.838 8.838 8.866 -0.028 N HA C CA CB H RESID 3 (N): ----- 0.198 ----- -1.511 -2.218 0.985 RESID 4 (E): ----- -0.477 ----- 1.737 -1.434 0.927 RESID 5 (C): ----- -0.133 ----- -8.254 10.048 -0.366 RESID 6 (L): ----- -0.037 ----- -1.544 -0.421 -0.305 RESID 7 (D): ----- 0.246 ----- -1.175 0.477 -0.561 RESID 8 (N): ----- 0.074 ----- -0.470 ----- 0.537 RESID 9 (N): ----- 0.319 ----- 0.037 2.132 0.445 RESID 10 (G): ----- ----- ----- 0.243 ----- -0.489 RESID 11 (G): ----- ----- ----- -0.485 ----- 0.569 RESID 12 (C): ----- 0.261 ----- -2.252 6.036 0.343 RESID 13 (S): ----- -0.100 ----- 0.861 -0.983 0.453 RESID 14 (H): ----- 0.058 ----- -2.760 -1.360 1.459 RESID 15 (V): ----- 0.335 ----- -1.089 1.019 -0.651 RESID 16 (C): ----- 0.468 ----- -2.126 8.884 0.214 RESID 17 (N): ----- 0.241 ----- -0.932 -1.037 0.490 RESID 18 (D): ----- 0.036 ----- 0.085 -0.354 0.400 RESID 19 (L): ----- 0.133 ----- ----- -0.269 -0.132 RESID 20 (K): ----- -0.142 ----- 1.962 -0.931 0.475 RESID 21 (I): ----- -0.036 ----- -0.579 -1.779 0.515 RESID 22 (G): ----- ----- ----- -0.812 ----- 0.140 RESID 23 (Y): ----- -0.132 ----- ----- -5.046 0.404 RESID 24 (E): ----- 0.123 ----- -0.707 -0.907 0.429 RESID 25 (C): ----- 0.630 ----- -7.444 10.984 -0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 27 Average Difference: -0.173 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.691 ppm Count: 22 Average Difference: 1.278 +/- 2.424 ppm DATA CS_STAT_INFO CB RMS: 4.400 ppm Count: 20 Average Difference: -1.226 +/- 4.335 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 24 Average Difference: -0.264 +/- 0.509 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.452 -0.047 RESID 2 (T): CA 61.495 61.495 61.921 -0.426 RESID 2 (T): CB 70.521 70.521 69.410 1.111 RESID 2 (T): H 8.575 8.575 8.120 0.455 RESID 3 (N): HA 5.262 5.262 5.176 0.086 RESID 3 (N): CA 50.550 50.550 52.291 -1.741 RESID 3 (N): CB 37.177 37.177 38.671 -1.494 RESID 3 (N): H 9.143 9.143 7.886 1.257 RESID 4 (E): HA 3.683 3.683 4.070 -0.387 RESID 4 (E): CA 60.432 60.432 58.797 1.635 RESID 4 (E): CB 27.878 27.878 29.169 -1.291 RESID 4 (E): H 9.480 9.480 8.581 0.899 RESID 5 (C): HA 4.106 4.106 4.261 -0.155 RESID 5 (C): CA 53.331 53.331 61.446 -8.114 RESID 5 (C): CB 36.002 36.002 25.987 10.015 RESID 5 (C): H 7.960 7.960 7.820 0.140 RESID 6 (L): HA 4.118 4.118 4.043 0.075 RESID 6 (L): CA 55.703 55.703 56.975 -1.272 RESID 6 (L): CB 41.047 41.047 41.936 -0.889 RESID 6 (L): H 7.048 7.048 7.850 -0.802 RESID 7 (D): HA 4.808 4.808 4.555 0.253 RESID 7 (D): CA 52.216 52.216 53.774 -1.558 RESID 7 (D): CB 40.633 40.633 40.970 -0.337 RESID 7 (D): H 7.126 7.126 7.474 -0.348 RESID 8 (N): HA 4.355 4.355 4.314 0.041 RESID 8 (N): CA 53.784 53.784 54.047 -0.263 RESID 8 (N): H 9.264 9.264 8.775 0.489 RESID 9 (N): HA 4.782 4.782 4.556 0.226 RESID 9 (N): CA 54.201 54.201 53.877 0.324 RESID 9 (N): CB 40.118 40.118 37.527 2.591 RESID 9 (N): H 8.813 8.813 8.296 0.517 RESID 10 (G): CA 45.633 45.633 45.383 0.250 RESID 10 (G): H 7.911 7.911 8.479 -0.568 RESID 11 (G): CA 44.781 44.781 45.101 -0.320 RESID 11 (G): H 8.404 8.404 7.784 0.620 RESID 12 (C): HA 4.842 4.842 4.732 0.110 RESID 12 (C): CA 56.269 56.269 58.062 -1.794 RESID 12 (C): CB 33.663 33.663 29.501 4.162 RESID 12 (C): H 8.208 8.208 7.870 0.338 RESID 13 (S): HA 4.176 4.176 4.407 -0.231 RESID 13 (S): CA 60.590 60.590 59.763 0.827 RESID 13 (S): CB 62.505 62.505 63.557 -1.052 RESID 13 (S): H 9.300 9.300 8.532 0.768 RESID 14 (H): HA 4.914 4.914 4.657 0.257 RESID 14 (H): CA 52.075 52.075 55.477 -3.402 RESID 14 (H): CB 29.945 29.945 30.556 -0.611 RESID 14 (H): H 8.991 8.991 7.659 1.332 RESID 15 (V): HA 4.239 4.239 3.977 0.262 RESID 15 (V): CA 62.506 62.506 63.380 -0.874 RESID 15 (V): CB 33.468 33.468 31.985 1.482 RESID 15 (V): H 7.841 7.841 8.436 -0.595 RESID 16 (C): HA 5.382 5.382 4.978 0.404 RESID 16 (C): CA 55.676 55.676 57.735 -2.059 RESID 16 (C): CB 38.073 38.073 28.124 9.949 RESID 16 (C): H 9.134 9.134 8.756 0.378 RESID 17 (N): HA 5.213 5.213 4.832 0.381 RESID 17 (N): CA 51.736 51.736 52.345 -0.609 RESID 17 (N): CB 40.682 40.682 41.002 -0.320 RESID 17 (N): H 9.784 9.784 9.259 0.525 RESID 18 (D): HA 4.675 4.675 4.721 -0.046 RESID 18 (D): CA 55.439 55.439 53.865 1.574 RESID 18 (D): CB 40.946 40.946 40.814 0.132 RESID 18 (D): H 8.954 8.954 8.524 0.430 RESID 19 (L): HA 4.792 4.792 4.312 0.480 RESID 19 (L): CB 44.670 44.670 42.707 1.963 RESID 19 (L): H 7.818 7.818 7.958 -0.140 RESID 20 (K): HA 3.978 3.978 4.067 -0.089 RESID 20 (K): CA 60.201 60.201 58.410 1.791 RESID 20 (K): CB 31.527 31.527 32.640 -1.113 RESID 20 (K): H 8.846 8.846 8.406 0.440 RESID 21 (I): HA 4.278 4.278 4.272 0.006 RESID 21 (I): CA 60.170 60.170 60.698 -0.528 RESID 21 (I): CB 37.157 37.157 38.887 -1.730 RESID 21 (I): H 8.010 8.010 7.448 0.562 RESID 22 (G): CA 44.887 44.887 45.353 -0.466 RESID 22 (G): H 8.695 8.695 8.498 0.197 RESID 23 (Y): HA 4.954 4.954 5.009 -0.055 RESID 23 (Y): CB 35.781 35.781 41.073 -5.292 RESID 23 (Y): H 8.502 8.502 7.904 0.598 RESID 24 (E): HA 4.706 4.706 4.628 0.078 RESID 24 (E): CA 53.835 53.835 54.726 -0.891 RESID 24 (E): CB 32.723 32.723 33.166 -0.443 RESID 24 (E): H 9.253 9.253 9.081 0.172 RESID 25 (C): HA 5.767 5.767 5.290 0.477 RESID 25 (C): CA 51.053 51.053 59.052 -7.999 RESID 25 (C): CB 38.286 38.286 27.184 11.102 RESID 25 (C): H 8.838 8.838 8.885 -0.047 N HA C CA CB H RESID 3 (N): ----- 0.086 ----- -1.741 -1.494 1.257 RESID 4 (E): ----- -0.387 ----- 1.635 -1.291 0.899 RESID 5 (C): ----- -0.155 ----- -8.114 10.015 0.140 RESID 6 (L): ----- 0.075 ----- -1.272 -0.889 -0.802 RESID 7 (D): ----- 0.253 ----- -1.558 -0.337 -0.348 RESID 8 (N): ----- 0.041 ----- -0.263 ----- 0.489 RESID 9 (N): ----- 0.226 ----- 0.324 2.591 0.517 RESID 10 (G): ----- ----- ----- 0.250 ----- -0.568 RESID 11 (G): ----- ----- ----- -0.320 ----- 0.620 RESID 12 (C): ----- 0.110 ----- -1.794 4.162 0.338 RESID 13 (S): ----- -0.231 ----- 0.827 -1.052 0.768 RESID 14 (H): ----- 0.257 ----- -3.402 -0.611 1.332 RESID 15 (V): ----- 0.262 ----- -0.874 1.482 -0.595 RESID 16 (C): ----- 0.404 ----- -2.059 9.949 0.378 RESID 17 (N): ----- 0.381 ----- -0.609 -0.320 0.525 RESID 18 (D): ----- -0.046 ----- 1.574 0.132 0.430 RESID 19 (L): ----- 0.480 ----- ----- 1.963 -0.140 RESID 20 (K): ----- -0.089 ----- 1.791 -1.113 0.440 RESID 21 (I): ----- 0.006 ----- -0.528 -1.730 0.562 RESID 22 (G): ----- ----- ----- -0.466 ----- 0.197 RESID 23 (Y): ----- -0.055 ----- ----- -5.292 0.598 RESID 24 (E): ----- 0.078 ----- -0.891 -0.443 0.172 RESID 25 (C): ----- 0.477 ----- -7.999 11.102 -0.047 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 27 Average Difference: -0.178 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.763 ppm Count: 22 Average Difference: 1.178 +/- 2.558 ppm DATA CS_STAT_INFO CB RMS: 4.431 ppm Count: 20 Average Difference: -1.397 +/- 4.315 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 24 Average Difference: -0.317 +/- 0.534 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.300 0.105 RESID 2 (T): CA 61.495 61.495 62.355 -0.861 RESID 2 (T): CB 70.521 70.521 69.073 1.448 RESID 2 (T): H 8.575 8.575 8.468 0.107 RESID 3 (N): HA 5.262 5.262 5.104 0.158 RESID 3 (N): CA 50.550 50.550 52.170 -1.620 RESID 3 (N): CB 37.177 37.177 38.894 -1.717 RESID 3 (N): H 9.143 9.143 8.885 0.258 RESID 4 (E): HA 3.683 3.683 3.898 -0.215 RESID 4 (E): CA 60.432 60.432 59.618 0.814 RESID 4 (E): CB 27.878 27.878 28.727 -0.849 RESID 4 (E): H 9.480 9.480 8.317 1.163 RESID 5 (C): HA 4.106 4.106 4.208 -0.102 RESID 5 (C): CA 53.331 53.331 61.002 -7.671 RESID 5 (C): CB 36.002 36.002 25.785 10.217 RESID 5 (C): H 7.960 7.960 8.301 -0.341 RESID 6 (L): HA 4.118 4.118 4.065 0.053 RESID 6 (L): CA 55.703 55.703 56.691 -0.988 RESID 6 (L): CB 41.047 41.047 41.981 -0.934 RESID 6 (L): H 7.048 7.048 7.691 -0.643 RESID 7 (D): HA 4.808 4.808 4.640 0.168 RESID 7 (D): CA 52.216 52.216 53.536 -1.320 RESID 7 (D): CB 40.633 40.633 41.003 -0.370 RESID 7 (D): H 7.126 7.126 7.747 -0.621 RESID 8 (N): HA 4.355 4.355 4.295 0.060 RESID 8 (N): CA 53.784 53.784 54.181 -0.397 RESID 8 (N): H 9.264 9.264 8.831 0.433 RESID 9 (N): HA 4.782 4.782 4.494 0.288 RESID 9 (N): CA 54.201 54.201 54.233 -0.032 RESID 9 (N): CB 40.118 40.118 37.852 2.266 RESID 9 (N): H 8.813 8.813 8.560 0.253 RESID 10 (G): CA 45.633 45.633 45.663 -0.030 RESID 10 (G): H 7.911 7.911 8.308 -0.397 RESID 11 (G): CA 44.781 44.781 44.867 -0.086 RESID 11 (G): H 8.404 8.404 7.962 0.442 RESID 12 (C): HA 4.842 4.842 4.707 0.135 RESID 12 (C): CA 56.269 56.269 58.563 -2.294 RESID 12 (C): CB 33.663 33.663 28.540 5.123 RESID 12 (C): H 8.208 8.208 7.764 0.444 RESID 13 (S): HA 4.176 4.176 4.452 -0.276 RESID 13 (S): CA 60.590 60.590 59.665 0.925 RESID 13 (S): CB 62.505 62.505 63.618 -1.113 RESID 13 (S): H 9.300 9.300 8.627 0.673 RESID 14 (H): HA 4.914 4.914 4.752 0.163 RESID 14 (H): CA 52.075 52.075 55.395 -3.320 RESID 14 (H): CB 29.945 29.945 31.015 -1.070 RESID 14 (H): H 8.991 8.991 7.592 1.399 RESID 15 (V): HA 4.239 4.239 3.956 0.283 RESID 15 (V): CA 62.506 62.506 63.190 -0.684 RESID 15 (V): CB 33.468 33.468 31.925 1.543 RESID 15 (V): H 7.841 7.841 8.425 -0.584 RESID 16 (C): HA 5.382 5.382 4.605 0.777 RESID 16 (C): CA 55.676 55.676 58.276 -2.600 RESID 16 (C): CB 38.073 38.073 28.429 9.644 RESID 16 (C): H 9.134 9.134 8.985 0.149 RESID 17 (N): HA 5.213 5.213 4.945 0.268 RESID 17 (N): CA 51.736 51.736 52.470 -0.734 RESID 17 (N): CB 40.682 40.682 41.447 -0.765 RESID 17 (N): H 9.784 9.784 9.207 0.577 RESID 18 (D): HA 4.675 4.675 4.809 -0.134 RESID 18 (D): CA 55.439 55.439 53.757 1.682 RESID 18 (D): CB 40.946 40.946 41.518 -0.572 RESID 18 (D): H 8.954 8.954 8.592 0.362 RESID 19 (L): HA 4.792 4.792 4.609 0.183 RESID 19 (L): CB 44.670 44.670 44.314 0.356 RESID 19 (L): H 7.818 7.818 7.745 0.073 RESID 20 (K): HA 3.978 3.978 4.125 -0.147 RESID 20 (K): CA 60.201 60.201 58.267 1.934 RESID 20 (K): CB 31.527 31.527 32.569 -1.042 RESID 20 (K): H 8.846 8.846 8.378 0.468 RESID 21 (I): HA 4.278 4.278 4.405 -0.127 RESID 21 (I): CA 60.170 60.170 60.442 -0.272 RESID 21 (I): CB 37.157 37.157 38.523 -1.366 RESID 21 (I): H 8.010 8.010 7.460 0.550 RESID 22 (G): CA 44.887 44.887 45.842 -0.954 RESID 22 (G): H 8.695 8.695 8.525 0.170 RESID 23 (Y): HA 4.954 4.954 5.019 -0.065 RESID 23 (Y): CB 35.781 35.781 40.594 -4.813 RESID 23 (Y): H 8.502 8.502 8.171 0.331 RESID 24 (E): HA 4.706 4.706 4.413 0.293 RESID 24 (E): CA 53.835 53.835 54.638 -0.803 RESID 24 (E): CB 32.723 32.723 33.735 -1.012 RESID 24 (E): H 9.253 9.253 8.844 0.409 RESID 25 (C): HA 5.767 5.767 5.236 0.531 RESID 25 (C): CA 51.053 51.053 58.102 -7.049 RESID 25 (C): CB 38.286 38.286 27.383 10.903 RESID 25 (C): H 8.838 8.838 8.727 0.111 N HA C CA CB H RESID 3 (N): ----- 0.158 ----- -1.620 -1.717 0.258 RESID 4 (E): ----- -0.215 ----- 0.814 -0.849 1.163 RESID 5 (C): ----- -0.102 ----- -7.671 10.217 -0.341 RESID 6 (L): ----- 0.053 ----- -0.988 -0.934 -0.643 RESID 7 (D): ----- 0.168 ----- -1.320 -0.370 -0.621 RESID 8 (N): ----- 0.060 ----- -0.397 ----- 0.433 RESID 9 (N): ----- 0.288 ----- -0.032 2.266 0.253 RESID 10 (G): ----- ----- ----- -0.030 ----- -0.397 RESID 11 (G): ----- ----- ----- -0.086 ----- 0.442 RESID 12 (C): ----- 0.135 ----- -2.294 5.123 0.444 RESID 13 (S): ----- -0.276 ----- 0.925 -1.113 0.673 RESID 14 (H): ----- 0.163 ----- -3.320 -1.070 1.399 RESID 15 (V): ----- 0.283 ----- -0.684 1.543 -0.584 RESID 16 (C): ----- 0.777 ----- -2.600 9.644 0.149 RESID 17 (N): ----- 0.268 ----- -0.734 -0.765 0.577 RESID 18 (D): ----- -0.134 ----- 1.682 -0.572 0.362 RESID 19 (L): ----- 0.183 ----- ----- 0.356 0.073 RESID 20 (K): ----- -0.147 ----- 1.934 -1.042 0.468 RESID 21 (I): ----- -0.127 ----- -0.272 -1.366 0.550 RESID 22 (G): ----- ----- ----- -0.954 ----- 0.170 RESID 23 (Y): ----- -0.065 ----- ----- -4.813 0.331 RESID 24 (E): ----- 0.293 ----- -0.803 -1.012 0.409 RESID 25 (C): ----- 0.531 ----- -7.049 10.903 0.111 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 27 Average Difference: -0.172 +/- 0.271 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: 2.599 ppm Count: 22 Average Difference: 1.198 +/- 2.360 ppm DATA CS_STAT_INFO CB RMS: 4.401 ppm Count: 20 Average Difference: -1.294 +/- 4.316 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 24 Average Difference: -0.241 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.245 0.160 RESID 2 (T): CA 61.495 61.495 62.360 -0.865 RESID 2 (T): CB 70.521 70.521 69.504 1.017 RESID 2 (T): H 8.575 8.575 8.381 0.194 RESID 3 (N): HA 5.262 5.262 5.029 0.233 RESID 3 (N): CA 50.550 50.550 52.288 -1.738 RESID 3 (N): CB 37.177 37.177 38.900 -1.722 RESID 3 (N): H 9.143 9.143 8.734 0.409 RESID 4 (E): HA 3.683 3.683 4.226 -0.543 RESID 4 (E): CA 60.432 60.432 58.356 2.075 RESID 4 (E): CB 27.878 27.878 29.270 -1.392 RESID 4 (E): H 9.480 9.480 8.593 0.887 RESID 5 (C): HA 4.106 4.106 4.376 -0.270 RESID 5 (C): CA 53.331 53.331 61.424 -8.093 RESID 5 (C): CB 36.002 36.002 25.995 10.007 RESID 5 (C): H 7.960 7.960 7.982 -0.022 RESID 6 (L): HA 4.118 4.118 4.226 -0.108 RESID 6 (L): CA 55.703 55.703 56.617 -0.915 RESID 6 (L): CB 41.047 41.047 41.463 -0.416 RESID 6 (L): H 7.048 7.048 8.108 -1.060 RESID 7 (D): HA 4.808 4.808 4.536 0.272 RESID 7 (D): CA 52.216 52.216 53.676 -1.460 RESID 7 (D): CB 40.633 40.633 40.948 -0.315 RESID 7 (D): H 7.126 7.126 7.684 -0.558 RESID 8 (N): HA 4.355 4.355 4.306 0.049 RESID 8 (N): CA 53.784 53.784 53.906 -0.122 RESID 8 (N): H 9.264 9.264 8.779 0.485 RESID 9 (N): HA 4.782 4.782 4.478 0.304 RESID 9 (N): CA 54.201 54.201 54.133 0.068 RESID 9 (N): CB 40.118 40.118 38.011 2.107 RESID 9 (N): H 8.813 8.813 8.189 0.624 RESID 10 (G): CA 45.633 45.633 45.498 0.135 RESID 10 (G): H 7.911 7.911 8.401 -0.490 RESID 11 (G): CA 44.781 44.781 45.258 -0.477 RESID 11 (G): H 8.404 8.404 7.944 0.460 RESID 12 (C): HA 4.842 4.842 4.752 0.090 RESID 12 (C): CA 56.269 56.269 58.262 -1.993 RESID 12 (C): CB 33.663 33.663 29.184 4.479 RESID 12 (C): H 8.208 8.208 7.632 0.576 RESID 13 (S): HA 4.176 4.176 4.187 -0.011 RESID 13 (S): CA 60.590 60.590 60.116 0.474 RESID 13 (S): CB 62.505 62.505 63.455 -0.950 RESID 13 (S): H 9.300 9.300 8.726 0.574 RESID 14 (H): HA 4.914 4.914 4.769 0.145 RESID 14 (H): CA 52.075 52.075 54.839 -2.764 RESID 14 (H): CB 29.945 29.945 31.899 -1.954 RESID 14 (H): H 8.991 8.991 7.350 1.641 RESID 15 (V): HA 4.239 4.239 3.913 0.326 RESID 15 (V): CA 62.506 62.506 63.666 -1.160 RESID 15 (V): CB 33.468 33.468 32.204 1.264 RESID 15 (V): H 7.841 7.841 8.313 -0.472 RESID 16 (C): HA 5.382 5.382 5.288 0.094 RESID 16 (C): CA 55.676 55.676 57.631 -1.955 RESID 16 (C): CB 38.073 38.073 29.159 8.914 RESID 16 (C): H 9.134 9.134 8.877 0.257 RESID 17 (N): HA 5.213 5.213 4.966 0.247 RESID 17 (N): CA 51.736 51.736 52.642 -0.906 RESID 17 (N): CB 40.682 40.682 42.179 -1.497 RESID 17 (N): H 9.784 9.784 9.339 0.445 RESID 18 (D): HA 4.675 4.675 4.613 0.062 RESID 18 (D): CA 55.439 55.439 54.920 0.519 RESID 18 (D): CB 40.946 40.946 41.270 -0.325 RESID 18 (D): H 8.954 8.954 8.664 0.290 RESID 19 (L): HA 4.792 4.792 4.606 0.186 RESID 19 (L): CB 44.670 44.670 44.655 0.015 RESID 19 (L): H 7.818 7.818 7.785 0.033 RESID 20 (K): HA 3.978 3.978 4.073 -0.095 RESID 20 (K): CA 60.201 60.201 58.581 1.620 RESID 20 (K): CB 31.527 31.527 32.496 -0.969 RESID 20 (K): H 8.846 8.846 8.359 0.487 RESID 21 (I): HA 4.278 4.278 4.263 0.015 RESID 21 (I): CA 60.170 60.170 60.497 -0.327 RESID 21 (I): CB 37.157 37.157 38.031 -0.874 RESID 21 (I): H 8.010 8.010 7.565 0.445 RESID 22 (G): CA 44.887 44.887 45.289 -0.402 RESID 22 (G): H 8.695 8.695 8.399 0.296 RESID 23 (Y): HA 4.954 4.954 5.031 -0.077 RESID 23 (Y): CB 35.781 35.781 40.837 -5.056 RESID 23 (Y): H 8.502 8.502 8.039 0.463 RESID 24 (E): HA 4.706 4.706 4.736 -0.030 RESID 24 (E): CA 53.835 53.835 54.373 -0.538 RESID 24 (E): CB 32.723 32.723 33.215 -0.492 RESID 24 (E): H 9.253 9.253 9.199 0.054 RESID 25 (C): HA 5.767 5.767 5.680 0.087 RESID 25 (C): CA 51.053 51.053 57.931 -6.878 RESID 25 (C): CB 38.286 38.286 28.291 9.995 RESID 25 (C): H 8.838 8.838 8.906 -0.068 N HA C CA CB H RESID 3 (N): ----- 0.233 ----- -1.738 -1.722 0.409 RESID 4 (E): ----- -0.543 ----- 2.075 -1.392 0.887 RESID 5 (C): ----- -0.270 ----- -8.093 10.007 -0.022 RESID 6 (L): ----- -0.108 ----- -0.915 -0.416 -1.060 RESID 7 (D): ----- 0.272 ----- -1.460 -0.315 -0.558 RESID 8 (N): ----- 0.049 ----- -0.122 ----- 0.485 RESID 9 (N): ----- 0.304 ----- 0.068 2.107 0.624 RESID 10 (G): ----- ----- ----- 0.135 ----- -0.490 RESID 11 (G): ----- ----- ----- -0.477 ----- 0.460 RESID 12 (C): ----- 0.090 ----- -1.993 4.479 0.576 RESID 13 (S): ----- -0.011 ----- 0.474 -0.950 0.574 RESID 14 (H): ----- 0.145 ----- -2.764 -1.954 1.641 RESID 15 (V): ----- 0.326 ----- -1.160 1.264 -0.472 RESID 16 (C): ----- 0.094 ----- -1.955 8.914 0.257 RESID 17 (N): ----- 0.247 ----- -0.906 -1.497 0.445 RESID 18 (D): ----- 0.062 ----- 0.519 -0.325 0.290 RESID 19 (L): ----- 0.186 ----- ----- 0.015 0.033 RESID 20 (K): ----- -0.095 ----- 1.620 -0.969 0.487 RESID 21 (I): ----- 0.015 ----- -0.327 -0.874 0.445 RESID 22 (G): ----- ----- ----- -0.402 ----- 0.296 RESID 23 (Y): ----- -0.077 ----- ----- -5.056 0.463 RESID 24 (E): ----- -0.030 ----- -0.538 -0.492 0.054 RESID 25 (C): ----- 0.087 ----- -6.878 9.995 -0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 27 Average Difference: -0.130 +/- 0.260 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: 2.571 ppm Count: 22 Average Difference: 1.168 +/- 2.344 ppm DATA CS_STAT_INFO CB RMS: 4.162 ppm Count: 20 Average Difference: -1.092 +/- 4.120 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 24 Average Difference: -0.248 +/- 0.540 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.228 0.177 RESID 2 (T): CA 61.495 61.495 62.623 -1.128 RESID 2 (T): CB 70.521 70.521 68.724 1.797 RESID 2 (T): H 8.575 8.575 8.281 0.294 RESID 3 (N): HA 5.262 5.262 5.155 0.107 RESID 3 (N): CA 50.550 50.550 52.416 -1.866 RESID 3 (N): CB 37.177 37.177 39.347 -2.170 RESID 3 (N): H 9.143 9.143 8.175 0.968 RESID 4 (E): HA 3.683 3.683 4.157 -0.474 RESID 4 (E): CA 60.432 60.432 58.842 1.590 RESID 4 (E): CB 27.878 27.878 29.444 -1.566 RESID 4 (E): H 9.480 9.480 8.410 1.070 RESID 5 (C): HA 4.106 4.106 4.274 -0.168 RESID 5 (C): CA 53.331 53.331 61.266 -7.935 RESID 5 (C): CB 36.002 36.002 25.734 10.268 RESID 5 (C): H 7.960 7.960 8.114 -0.154 RESID 6 (L): HA 4.118 4.118 4.247 -0.130 RESID 6 (L): CA 55.703 55.703 56.504 -0.801 RESID 6 (L): CB 41.047 41.047 41.559 -0.512 RESID 6 (L): H 7.048 7.048 8.154 -1.106 RESID 7 (D): HA 4.808 4.808 4.657 0.151 RESID 7 (D): CA 52.216 52.216 53.370 -1.153 RESID 7 (D): CB 40.633 40.633 40.389 0.244 RESID 7 (D): H 7.126 7.126 7.580 -0.454 RESID 8 (N): HA 4.355 4.355 4.300 0.055 RESID 8 (N): CA 53.784 53.784 54.063 -0.279 RESID 8 (N): H 9.264 9.264 8.659 0.605 RESID 9 (N): HA 4.782 4.782 4.425 0.357 RESID 9 (N): CA 54.201 54.201 54.299 -0.098 RESID 9 (N): CB 40.118 40.118 38.135 1.983 RESID 9 (N): H 8.813 8.813 8.421 0.392 RESID 10 (G): CA 45.633 45.633 45.516 0.117 RESID 10 (G): H 7.911 7.911 8.059 -0.148 RESID 11 (G): CA 44.781 44.781 45.207 -0.426 RESID 11 (G): H 8.404 8.404 7.719 0.685 RESID 12 (C): HA 4.842 4.842 4.595 0.247 RESID 12 (C): CA 56.269 56.269 58.348 -2.079 RESID 12 (C): CB 33.663 33.663 27.660 6.003 RESID 12 (C): H 8.208 8.208 7.884 0.324 RESID 13 (S): HA 4.176 4.176 4.303 -0.127 RESID 13 (S): CA 60.590 60.590 60.254 0.336 RESID 13 (S): CB 62.505 62.505 63.561 -1.056 RESID 13 (S): H 9.300 9.300 8.784 0.516 RESID 14 (H): HA 4.914 4.914 4.756 0.158 RESID 14 (H): CA 52.075 52.075 54.840 -2.765 RESID 14 (H): CB 29.945 29.945 31.552 -1.607 RESID 14 (H): H 8.991 8.991 7.678 1.313 RESID 15 (V): HA 4.239 4.239 3.913 0.327 RESID 15 (V): CA 62.506 62.506 63.383 -0.877 RESID 15 (V): CB 33.468 33.468 31.674 1.794 RESID 15 (V): H 7.841 7.841 8.614 -0.773 RESID 16 (C): HA 5.382 5.382 4.855 0.527 RESID 16 (C): CA 55.676 55.676 57.786 -2.110 RESID 16 (C): CB 38.073 38.073 29.702 8.371 RESID 16 (C): H 9.134 9.134 8.948 0.186 RESID 17 (N): HA 5.213 5.213 4.939 0.274 RESID 17 (N): CA 51.736 51.736 52.581 -0.845 RESID 17 (N): CB 40.682 40.682 41.509 -0.827 RESID 17 (N): H 9.784 9.784 9.309 0.475 RESID 18 (D): HA 4.675 4.675 4.771 -0.096 RESID 18 (D): CA 55.439 55.439 53.919 1.520 RESID 18 (D): CB 40.946 40.946 41.461 -0.515 RESID 18 (D): H 8.954 8.954 8.637 0.317 RESID 19 (L): HA 4.792 4.792 4.524 0.268 RESID 19 (L): CB 44.670 44.670 44.181 0.489 RESID 19 (L): H 7.818 7.818 7.796 0.022 RESID 20 (K): HA 3.978 3.978 4.218 -0.240 RESID 20 (K): CA 60.201 60.201 57.552 2.649 RESID 20 (K): CB 31.527 31.527 32.655 -1.128 RESID 20 (K): H 8.846 8.846 8.366 0.480 RESID 21 (I): HA 4.278 4.278 4.178 0.100 RESID 21 (I): CA 60.170 60.170 59.855 0.315 RESID 21 (I): CB 37.157 37.157 37.081 0.076 RESID 21 (I): H 8.010 8.010 7.668 0.342 RESID 22 (G): CA 44.887 44.887 45.252 -0.365 RESID 22 (G): H 8.695 8.695 7.967 0.728 RESID 23 (Y): HA 4.954 4.954 5.108 -0.154 RESID 23 (Y): CB 35.781 35.781 40.910 -5.129 RESID 23 (Y): H 8.502 8.502 8.071 0.431 RESID 24 (E): HA 4.706 4.706 4.523 0.183 RESID 24 (E): CA 53.835 53.835 54.949 -1.114 RESID 24 (E): CB 32.723 32.723 33.574 -0.851 RESID 24 (E): H 9.253 9.253 8.854 0.399 RESID 25 (C): HA 5.767 5.767 4.992 0.775 RESID 25 (C): CA 51.053 51.053 58.091 -7.038 RESID 25 (C): CB 38.286 38.286 27.220 11.066 RESID 25 (C): H 8.838 8.838 8.842 -0.004 N HA C CA CB H RESID 3 (N): ----- 0.107 ----- -1.866 -2.170 0.968 RESID 4 (E): ----- -0.474 ----- 1.590 -1.566 1.070 RESID 5 (C): ----- -0.168 ----- -7.935 10.268 -0.154 RESID 6 (L): ----- -0.130 ----- -0.801 -0.512 -1.106 RESID 7 (D): ----- 0.151 ----- -1.153 0.244 -0.454 RESID 8 (N): ----- 0.055 ----- -0.279 ----- 0.605 RESID 9 (N): ----- 0.357 ----- -0.098 1.983 0.392 RESID 10 (G): ----- ----- ----- 0.117 ----- -0.148 RESID 11 (G): ----- ----- ----- -0.426 ----- 0.685 RESID 12 (C): ----- 0.247 ----- -2.079 6.003 0.324 RESID 13 (S): ----- -0.127 ----- 0.336 -1.056 0.516 RESID 14 (H): ----- 0.158 ----- -2.765 -1.607 1.313 RESID 15 (V): ----- 0.327 ----- -0.877 1.794 -0.773 RESID 16 (C): ----- 0.527 ----- -2.110 8.371 0.186 RESID 17 (N): ----- 0.274 ----- -0.845 -0.827 0.475 RESID 18 (D): ----- -0.096 ----- 1.520 -0.515 0.317 RESID 19 (L): ----- 0.268 ----- ----- 0.489 0.022 RESID 20 (K): ----- -0.240 ----- 2.649 -1.128 0.480 RESID 21 (I): ----- 0.100 ----- 0.315 0.076 0.342 RESID 22 (G): ----- ----- ----- -0.365 ----- 0.728 RESID 23 (Y): ----- -0.154 ----- ----- -5.129 0.431 RESID 24 (E): ----- 0.183 ----- -1.114 -0.851 0.399 RESID 25 (C): ----- 0.775 ----- -7.038 11.066 -0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 27 Average Difference: -0.169 +/- 0.297 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: 2.619 ppm Count: 22 Average Difference: 1.107 +/- 2.429 ppm DATA CS_STAT_INFO CB RMS: 4.388 ppm Count: 20 Average Difference: -1.336 +/- 4.288 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 24 Average Difference: -0.288 +/- 0.548 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.286 0.119 RESID 2 (T): CA 61.495 61.495 61.773 -0.278 RESID 2 (T): CB 70.521 70.521 68.588 1.933 RESID 2 (T): H 8.575 8.575 8.319 0.256 RESID 3 (N): HA 5.262 5.262 5.167 0.095 RESID 3 (N): CA 50.550 50.550 52.666 -2.116 RESID 3 (N): CB 37.177 37.177 39.252 -2.075 RESID 3 (N): H 9.143 9.143 8.212 0.931 RESID 4 (E): HA 3.683 3.683 4.297 -0.614 RESID 4 (E): CA 60.432 60.432 58.199 2.233 RESID 4 (E): CB 27.878 27.878 29.829 -1.951 RESID 4 (E): H 9.480 9.480 8.817 0.663 RESID 5 (C): HA 4.106 4.106 4.240 -0.134 RESID 5 (C): CA 53.331 53.331 60.886 -7.555 RESID 5 (C): CB 36.002 36.002 25.749 10.253 RESID 5 (C): H 7.960 7.960 8.159 -0.199 RESID 6 (L): HA 4.118 4.118 4.077 0.041 RESID 6 (L): CA 55.703 55.703 57.427 -1.724 RESID 6 (L): CB 41.047 41.047 42.259 -1.212 RESID 6 (L): H 7.048 7.048 8.065 -1.017 RESID 7 (D): HA 4.808 4.808 4.630 0.178 RESID 7 (D): CA 52.216 52.216 53.590 -1.374 RESID 7 (D): CB 40.633 40.633 40.812 -0.179 RESID 7 (D): H 7.126 7.126 7.513 -0.387 RESID 8 (N): HA 4.355 4.355 4.268 0.087 RESID 8 (N): CA 53.784 53.784 54.035 -0.251 RESID 8 (N): H 9.264 9.264 8.888 0.376 RESID 9 (N): HA 4.782 4.782 4.451 0.331 RESID 9 (N): CA 54.201 54.201 53.893 0.308 RESID 9 (N): CB 40.118 40.118 37.626 2.492 RESID 9 (N): H 8.813 8.813 8.338 0.475 RESID 10 (G): CA 45.633 45.633 45.421 0.212 RESID 10 (G): H 7.911 7.911 8.307 -0.396 RESID 11 (G): CA 44.781 44.781 44.884 -0.103 RESID 11 (G): H 8.404 8.404 7.806 0.598 RESID 12 (C): HA 4.842 4.842 4.652 0.190 RESID 12 (C): CA 56.269 56.269 57.974 -1.705 RESID 12 (C): CB 33.663 33.663 28.361 5.302 RESID 12 (C): H 8.208 8.208 7.860 0.348 RESID 13 (S): HA 4.176 4.176 4.378 -0.202 RESID 13 (S): CA 60.590 60.590 60.052 0.538 RESID 13 (S): CB 62.505 62.505 63.667 -1.162 RESID 13 (S): H 9.300 9.300 8.807 0.493 RESID 14 (H): HA 4.914 4.914 4.807 0.107 RESID 14 (H): CA 52.075 52.075 54.874 -2.799 RESID 14 (H): CB 29.945 29.945 31.279 -1.334 RESID 14 (H): H 8.991 8.991 7.536 1.455 RESID 15 (V): HA 4.239 4.239 3.970 0.269 RESID 15 (V): CA 62.506 62.506 63.774 -1.268 RESID 15 (V): CB 33.468 33.468 32.156 1.312 RESID 15 (V): H 7.841 7.841 8.512 -0.671 RESID 16 (C): HA 5.382 5.382 5.236 0.146 RESID 16 (C): CA 55.676 55.676 57.161 -1.485 RESID 16 (C): CB 38.073 38.073 29.613 8.460 RESID 16 (C): H 9.134 9.134 8.827 0.307 RESID 17 (N): HA 5.213 5.213 4.907 0.306 RESID 17 (N): CA 51.736 51.736 52.407 -0.671 RESID 17 (N): CB 40.682 40.682 41.465 -0.783 RESID 17 (N): H 9.784 9.784 9.325 0.459 RESID 18 (D): HA 4.675 4.675 4.697 -0.022 RESID 18 (D): CA 55.439 55.439 53.873 1.566 RESID 18 (D): CB 40.946 40.946 40.242 0.704 RESID 18 (D): H 8.954 8.954 8.567 0.387 RESID 19 (L): HA 4.792 4.792 4.349 0.443 RESID 19 (L): CB 44.670 44.670 42.580 2.090 RESID 19 (L): H 7.818 7.818 7.772 0.046 RESID 20 (K): HA 3.978 3.978 4.054 -0.076 RESID 20 (K): CA 60.201 60.201 58.753 1.448 RESID 20 (K): CB 31.527 31.527 32.683 -1.156 RESID 20 (K): H 8.846 8.846 8.277 0.569 RESID 21 (I): HA 4.278 4.278 4.149 0.129 RESID 21 (I): CA 60.170 60.170 60.975 -0.805 RESID 21 (I): CB 37.157 37.157 37.702 -0.544 RESID 21 (I): H 8.010 8.010 7.682 0.328 RESID 22 (G): CA 44.887 44.887 45.490 -0.603 RESID 22 (G): H 8.695 8.695 8.390 0.305 RESID 23 (Y): HA 4.954 4.954 5.269 -0.315 RESID 23 (Y): CB 35.781 35.781 40.663 -4.882 RESID 23 (Y): H 8.502 8.502 7.764 0.738 RESID 24 (E): HA 4.706 4.706 4.622 0.084 RESID 24 (E): CA 53.835 53.835 54.686 -0.851 RESID 24 (E): CB 32.723 32.723 33.472 -0.749 RESID 24 (E): H 9.253 9.253 8.726 0.527 RESID 25 (C): HA 5.767 5.767 4.821 0.946 RESID 25 (C): CA 51.053 51.053 58.739 -7.686 RESID 25 (C): CB 38.286 38.286 26.352 11.934 RESID 25 (C): H 8.838 8.838 8.993 -0.155 N HA C CA CB H RESID 3 (N): ----- 0.095 ----- -2.116 -2.075 0.931 RESID 4 (E): ----- -0.614 ----- 2.233 -1.951 0.663 RESID 5 (C): ----- -0.134 ----- -7.555 10.253 -0.199 RESID 6 (L): ----- 0.041 ----- -1.724 -1.212 -1.017 RESID 7 (D): ----- 0.178 ----- -1.374 -0.179 -0.387 RESID 8 (N): ----- 0.087 ----- -0.251 ----- 0.376 RESID 9 (N): ----- 0.331 ----- 0.308 2.492 0.475 RESID 10 (G): ----- ----- ----- 0.212 ----- -0.396 RESID 11 (G): ----- ----- ----- -0.103 ----- 0.598 RESID 12 (C): ----- 0.190 ----- -1.705 5.302 0.348 RESID 13 (S): ----- -0.202 ----- 0.538 -1.162 0.493 RESID 14 (H): ----- 0.107 ----- -2.799 -1.334 1.455 RESID 15 (V): ----- 0.269 ----- -1.268 1.312 -0.671 RESID 16 (C): ----- 0.146 ----- -1.485 8.460 0.307 RESID 17 (N): ----- 0.306 ----- -0.671 -0.783 0.459 RESID 18 (D): ----- -0.022 ----- 1.566 0.704 0.387 RESID 19 (L): ----- 0.443 ----- ----- 2.090 0.046 RESID 20 (K): ----- -0.076 ----- 1.448 -1.156 0.569 RESID 21 (I): ----- 0.129 ----- -0.805 -0.544 0.328 RESID 22 (G): ----- ----- ----- -0.603 ----- 0.305 RESID 23 (Y): ----- -0.315 ----- ----- -4.882 0.738 RESID 24 (E): ----- 0.084 ----- -0.851 -0.749 0.527 RESID 25 (C): ----- 0.946 ----- -7.686 11.934 -0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 27 Average Difference: -0.184 +/- 0.335 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: 2.632 ppm Count: 22 Average Difference: 1.135 +/- 2.430 ppm DATA CS_STAT_INFO CB RMS: 4.490 ppm Count: 20 Average Difference: -1.423 +/- 4.369 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 24 Average Difference: -0.268 +/- 0.532 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.414 -0.009 RESID 2 (T): CA 61.495 61.495 61.806 -0.311 RESID 2 (T): CB 70.521 70.521 69.569 0.952 RESID 2 (T): H 8.575 8.575 8.313 0.262 RESID 3 (N): HA 5.262 5.262 5.074 0.188 RESID 3 (N): CA 50.550 50.550 52.472 -1.922 RESID 3 (N): CB 37.177 37.177 39.081 -1.904 RESID 3 (N): H 9.143 9.143 8.718 0.425 RESID 4 (E): HA 3.683 3.683 4.164 -0.481 RESID 4 (E): CA 60.432 60.432 58.293 2.139 RESID 4 (E): CB 27.878 27.878 29.231 -1.353 RESID 4 (E): H 9.480 9.480 8.236 1.244 RESID 5 (C): HA 4.106 4.106 4.306 -0.200 RESID 5 (C): CA 53.331 53.331 61.158 -7.827 RESID 5 (C): CB 36.002 36.002 25.901 10.101 RESID 5 (C): H 7.960 7.960 7.856 0.104 RESID 6 (L): HA 4.118 4.118 4.377 -0.259 RESID 6 (L): CA 55.703 55.703 56.159 -0.456 RESID 6 (L): CB 41.047 41.047 41.585 -0.538 RESID 6 (L): H 7.048 7.048 8.196 -1.148 RESID 7 (D): HA 4.808 4.808 4.645 0.163 RESID 7 (D): CA 52.216 52.216 53.435 -1.219 RESID 7 (D): CB 40.633 40.633 40.412 0.221 RESID 7 (D): H 7.126 7.126 7.267 -0.141 RESID 8 (N): HA 4.355 4.355 4.314 0.041 RESID 8 (N): CA 53.784 53.784 54.105 -0.321 RESID 8 (N): H 9.264 9.264 8.616 0.648 RESID 9 (N): HA 4.782 4.782 4.548 0.234 RESID 9 (N): CA 54.201 54.201 54.001 0.200 RESID 9 (N): CB 40.118 40.118 37.846 2.272 RESID 9 (N): H 8.813 8.813 8.431 0.382 RESID 10 (G): CA 45.633 45.633 45.564 0.069 RESID 10 (G): H 7.911 7.911 8.351 -0.440 RESID 11 (G): CA 44.781 44.781 45.255 -0.474 RESID 11 (G): H 8.404 8.404 7.932 0.472 RESID 12 (C): HA 4.842 4.842 4.801 0.041 RESID 12 (C): CA 56.269 56.269 57.637 -1.368 RESID 12 (C): CB 33.663 33.663 29.761 3.902 RESID 12 (C): H 8.208 8.208 7.786 0.422 RESID 13 (S): HA 4.176 4.176 4.296 -0.120 RESID 13 (S): CA 60.590 60.590 59.492 1.098 RESID 13 (S): CB 62.505 62.505 63.828 -1.323 RESID 13 (S): H 9.300 9.300 8.566 0.734 RESID 14 (H): HA 4.914 4.914 4.698 0.216 RESID 14 (H): CA 52.075 52.075 55.358 -3.283 RESID 14 (H): CB 29.945 29.945 31.317 -1.372 RESID 14 (H): H 8.991 8.991 7.730 1.261 RESID 15 (V): HA 4.239 4.239 3.963 0.276 RESID 15 (V): CA 62.506 62.506 63.194 -0.688 RESID 15 (V): CB 33.468 33.468 31.750 1.718 RESID 15 (V): H 7.841 7.841 8.367 -0.526 RESID 16 (C): HA 5.382 5.382 4.983 0.399 RESID 16 (C): CA 55.676 55.676 57.747 -2.071 RESID 16 (C): CB 38.073 38.073 28.920 9.153 RESID 16 (C): H 9.134 9.134 8.798 0.336 RESID 17 (N): HA 5.213 5.213 4.941 0.272 RESID 17 (N): CA 51.736 51.736 52.399 -0.663 RESID 17 (N): CB 40.682 40.682 41.414 -0.732 RESID 17 (N): H 9.784 9.784 9.297 0.487 RESID 18 (D): HA 4.675 4.675 4.737 -0.062 RESID 18 (D): CA 55.439 55.439 54.429 1.010 RESID 18 (D): CB 40.946 40.946 40.947 -0.001 RESID 18 (D): H 8.954 8.954 8.567 0.387 RESID 19 (L): HA 4.792 4.792 4.583 0.209 RESID 19 (L): CB 44.670 44.670 43.715 0.955 RESID 19 (L): H 7.818 7.818 7.944 -0.126 RESID 20 (K): HA 3.978 3.978 4.112 -0.134 RESID 20 (K): CA 60.201 60.201 58.476 1.725 RESID 20 (K): CB 31.527 31.527 32.751 -1.224 RESID 20 (K): H 8.846 8.846 8.365 0.481 RESID 21 (I): HA 4.278 4.278 4.231 0.047 RESID 21 (I): CA 60.170 60.170 60.103 0.067 RESID 21 (I): CB 37.157 37.157 37.577 -0.420 RESID 21 (I): H 8.010 8.010 7.726 0.284 RESID 22 (G): CA 44.887 44.887 44.762 0.125 RESID 22 (G): H 8.695 8.695 8.141 0.554 RESID 23 (Y): HA 4.954 4.954 5.025 -0.071 RESID 23 (Y): CB 35.781 35.781 40.175 -4.394 RESID 23 (Y): H 8.502 8.502 8.074 0.428 RESID 24 (E): HA 4.706 4.706 4.461 0.245 RESID 24 (E): CA 53.835 53.835 54.453 -0.619 RESID 24 (E): CB 32.723 32.723 33.186 -0.463 RESID 24 (E): H 9.253 9.253 8.977 0.276 RESID 25 (C): HA 5.767 5.767 5.351 0.416 RESID 25 (C): CA 51.053 51.053 58.009 -6.956 RESID 25 (C): CB 38.286 38.286 28.119 10.167 RESID 25 (C): H 8.838 8.838 8.740 0.098 N HA C CA CB H RESID 3 (N): ----- 0.188 ----- -1.922 -1.904 0.425 RESID 4 (E): ----- -0.481 ----- 2.139 -1.353 1.244 RESID 5 (C): ----- -0.200 ----- -7.827 10.101 0.104 RESID 6 (L): ----- -0.259 ----- -0.456 -0.538 -1.148 RESID 7 (D): ----- 0.163 ----- -1.219 0.221 -0.141 RESID 8 (N): ----- 0.041 ----- -0.321 ----- 0.648 RESID 9 (N): ----- 0.234 ----- 0.200 2.272 0.382 RESID 10 (G): ----- ----- ----- 0.069 ----- -0.440 RESID 11 (G): ----- ----- ----- -0.474 ----- 0.472 RESID 12 (C): ----- 0.041 ----- -1.368 3.902 0.422 RESID 13 (S): ----- -0.120 ----- 1.098 -1.323 0.734 RESID 14 (H): ----- 0.216 ----- -3.283 -1.372 1.261 RESID 15 (V): ----- 0.276 ----- -0.688 1.718 -0.526 RESID 16 (C): ----- 0.399 ----- -2.071 9.153 0.336 RESID 17 (N): ----- 0.272 ----- -0.663 -0.732 0.487 RESID 18 (D): ----- -0.062 ----- 1.010 -0.001 0.387 RESID 19 (L): ----- 0.209 ----- ----- 0.955 -0.126 RESID 20 (K): ----- -0.134 ----- 1.725 -1.224 0.481 RESID 21 (I): ----- 0.047 ----- 0.067 -0.420 0.284 RESID 22 (G): ----- ----- ----- 0.125 ----- 0.554 RESID 23 (Y): ----- -0.071 ----- ----- -4.394 0.428 RESID 24 (E): ----- 0.245 ----- -0.619 -0.463 0.276 RESID 25 (C): ----- 0.416 ----- -6.956 10.167 0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 27 Average Difference: -0.116 +/- 0.246 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: 2.554 ppm Count: 22 Average Difference: 0.988 +/- 2.411 ppm DATA CS_STAT_INFO CB RMS: 4.156 ppm Count: 20 Average Difference: -1.286 +/- 4.055 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 24 Average Difference: -0.288 +/- 0.516 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.386 0.019 RESID 2 (T): CA 61.495 61.495 62.084 -0.589 RESID 2 (T): CB 70.521 70.521 69.496 1.025 RESID 2 (T): H 8.575 8.575 8.265 0.310 RESID 3 (N): HA 5.262 5.262 5.125 0.137 RESID 3 (N): CA 50.550 50.550 52.342 -1.792 RESID 3 (N): CB 37.177 37.177 38.636 -1.459 RESID 3 (N): H 9.143 9.143 8.459 0.684 RESID 4 (E): HA 3.683 3.683 4.054 -0.371 RESID 4 (E): CA 60.432 60.432 58.933 1.499 RESID 4 (E): CB 27.878 27.878 29.436 -1.558 RESID 4 (E): H 9.480 9.480 8.482 0.998 RESID 5 (C): HA 4.106 4.106 4.397 -0.291 RESID 5 (C): CA 53.331 53.331 60.807 -7.476 RESID 5 (C): CB 36.002 36.002 25.879 10.123 RESID 5 (C): H 7.960 7.960 7.883 0.077 RESID 6 (L): HA 4.118 4.118 4.202 -0.084 RESID 6 (L): CA 55.703 55.703 56.552 -0.849 RESID 6 (L): CB 41.047 41.047 42.163 -1.116 RESID 6 (L): H 7.048 7.048 7.528 -0.480 RESID 7 (D): HA 4.808 4.808 4.703 0.105 RESID 7 (D): CA 52.216 52.216 53.070 -0.854 RESID 7 (D): CB 40.633 40.633 41.181 -0.548 RESID 7 (D): H 7.126 7.126 7.355 -0.229 RESID 8 (N): HA 4.355 4.355 4.189 0.166 RESID 8 (N): CA 53.784 53.784 54.208 -0.424 RESID 8 (N): H 9.264 9.264 9.172 0.092 RESID 9 (N): HA 4.782 4.782 4.479 0.303 RESID 9 (N): CA 54.201 54.201 54.184 0.017 RESID 9 (N): CB 40.118 40.118 37.726 2.392 RESID 9 (N): H 8.813 8.813 8.485 0.328 RESID 10 (G): CA 45.633 45.633 45.432 0.201 RESID 10 (G): H 7.911 7.911 8.265 -0.354 RESID 11 (G): CA 44.781 44.781 45.100 -0.319 RESID 11 (G): H 8.404 8.404 8.012 0.392 RESID 12 (C): HA 4.842 4.842 4.751 0.091 RESID 12 (C): CA 56.269 56.269 57.755 -1.486 RESID 12 (C): CB 33.663 33.663 28.997 4.665 RESID 12 (C): H 8.208 8.208 7.781 0.427 RESID 13 (S): HA 4.176 4.176 4.364 -0.188 RESID 13 (S): CA 60.590 60.590 59.833 0.757 RESID 13 (S): CB 62.505 62.505 63.926 -1.421 RESID 13 (S): H 9.300 9.300 8.643 0.657 RESID 14 (H): HA 4.914 4.914 4.733 0.181 RESID 14 (H): CA 52.075 52.075 55.345 -3.270 RESID 14 (H): CB 29.945 29.945 31.452 -1.507 RESID 14 (H): H 8.991 8.991 7.736 1.255 RESID 15 (V): HA 4.239 4.239 3.967 0.272 RESID 15 (V): CA 62.506 62.506 63.536 -1.030 RESID 15 (V): CB 33.468 33.468 31.177 2.291 RESID 15 (V): H 7.841 7.841 8.556 -0.715 RESID 16 (C): HA 5.382 5.382 5.006 0.376 RESID 16 (C): CA 55.676 55.676 57.788 -2.112 RESID 16 (C): CB 38.073 38.073 28.279 9.794 RESID 16 (C): H 9.134 9.134 8.762 0.372 RESID 17 (N): HA 5.213 5.213 4.929 0.284 RESID 17 (N): CA 51.736 51.736 52.593 -0.857 RESID 17 (N): CB 40.682 40.682 41.914 -1.232 RESID 17 (N): H 9.784 9.784 9.390 0.394 RESID 18 (D): HA 4.675 4.675 4.649 0.026 RESID 18 (D): CA 55.439 55.439 54.345 1.094 RESID 18 (D): CB 40.946 40.946 40.886 0.060 RESID 18 (D): H 8.954 8.954 8.685 0.269 RESID 19 (L): HA 4.792 4.792 4.379 0.413 RESID 19 (L): CB 44.670 44.670 43.179 1.491 RESID 19 (L): H 7.818 7.818 7.699 0.119 RESID 20 (K): HA 3.978 3.978 4.097 -0.119 RESID 20 (K): CA 60.201 60.201 58.387 1.814 RESID 20 (K): CB 31.527 31.527 32.434 -0.908 RESID 20 (K): H 8.846 8.846 8.346 0.500 RESID 21 (I): HA 4.278 4.278 4.137 0.141 RESID 21 (I): CA 60.170 60.170 59.892 0.279 RESID 21 (I): CB 37.157 37.157 38.787 -1.630 RESID 21 (I): H 8.010 8.010 7.564 0.446 RESID 22 (G): CA 44.887 44.887 44.959 -0.072 RESID 22 (G): H 8.695 8.695 8.833 -0.138 RESID 23 (Y): HA 4.954 4.954 5.360 -0.406 RESID 23 (Y): CB 35.781 35.781 41.057 -5.276 RESID 23 (Y): H 8.502 8.502 7.964 0.538 RESID 24 (E): HA 4.706 4.706 4.617 0.089 RESID 24 (E): CA 53.835 53.835 54.279 -0.444 RESID 24 (E): CB 32.723 32.723 33.487 -0.764 RESID 24 (E): H 9.253 9.253 9.150 0.103 RESID 25 (C): HA 5.767 5.767 5.431 0.336 RESID 25 (C): CA 51.053 51.053 57.868 -6.815 RESID 25 (C): CB 38.286 38.286 28.329 9.957 RESID 25 (C): H 8.838 8.838 8.847 -0.009 N HA C CA CB H RESID 3 (N): ----- 0.137 ----- -1.792 -1.459 0.684 RESID 4 (E): ----- -0.371 ----- 1.499 -1.558 0.998 RESID 5 (C): ----- -0.291 ----- -7.476 10.123 0.077 RESID 6 (L): ----- -0.084 ----- -0.849 -1.116 -0.480 RESID 7 (D): ----- 0.105 ----- -0.854 -0.548 -0.229 RESID 8 (N): ----- 0.166 ----- -0.424 ----- 0.092 RESID 9 (N): ----- 0.303 ----- 0.017 2.392 0.328 RESID 10 (G): ----- ----- ----- 0.201 ----- -0.354 RESID 11 (G): ----- ----- ----- -0.319 ----- 0.392 RESID 12 (C): ----- 0.091 ----- -1.486 4.665 0.427 RESID 13 (S): ----- -0.188 ----- 0.757 -1.421 0.657 RESID 14 (H): ----- 0.181 ----- -3.270 -1.507 1.255 RESID 15 (V): ----- 0.272 ----- -1.030 2.291 -0.715 RESID 16 (C): ----- 0.376 ----- -2.112 9.794 0.372 RESID 17 (N): ----- 0.284 ----- -0.857 -1.232 0.394 RESID 18 (D): ----- 0.026 ----- 1.094 0.060 0.269 RESID 19 (L): ----- 0.413 ----- ----- 1.491 0.119 RESID 20 (K): ----- -0.119 ----- 1.814 -0.908 0.500 RESID 21 (I): ----- 0.141 ----- 0.279 -1.630 0.446 RESID 22 (G): ----- ----- ----- -0.072 ----- -0.138 RESID 23 (Y): ----- -0.406 ----- ----- -5.276 0.538 RESID 24 (E): ----- 0.089 ----- -0.444 -0.764 0.103 RESID 25 (C): ----- 0.336 ----- -6.815 9.957 -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 27 Average Difference: -0.141 +/- 0.279 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: 2.472 ppm Count: 22 Average Difference: 1.033 +/- 2.298 ppm DATA CS_STAT_INFO CB RMS: 4.344 ppm Count: 20 Average Difference: -1.219 +/- 4.277 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 24 Average Difference: -0.251 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.346 0.059 RESID 2 (T): CA 61.495 61.495 62.087 -0.592 RESID 2 (T): CB 70.521 70.521 68.859 1.662 RESID 2 (T): H 8.575 8.575 8.381 0.194 RESID 3 (N): HA 5.262 5.262 5.075 0.187 RESID 3 (N): CA 50.550 50.550 52.410 -1.860 RESID 3 (N): CB 37.177 37.177 38.908 -1.731 RESID 3 (N): H 9.143 9.143 8.544 0.599 RESID 4 (E): HA 3.683 3.683 3.923 -0.240 RESID 4 (E): CA 60.432 60.432 59.628 0.804 RESID 4 (E): CB 27.878 27.878 28.776 -0.898 RESID 4 (E): H 9.480 9.480 8.430 1.050 RESID 5 (C): HA 4.106 4.106 4.235 -0.129 RESID 5 (C): CA 53.331 53.331 60.678 -7.346 RESID 5 (C): CB 36.002 36.002 25.759 10.243 RESID 5 (C): H 7.960 7.960 8.271 -0.311 RESID 6 (L): HA 4.118 4.118 4.072 0.046 RESID 6 (L): CA 55.703 55.703 56.697 -0.994 RESID 6 (L): CB 41.047 41.047 41.916 -0.869 RESID 6 (L): H 7.048 7.048 7.645 -0.597 RESID 7 (D): HA 4.808 4.808 4.657 0.151 RESID 7 (D): CA 52.216 52.216 53.443 -1.226 RESID 7 (D): CB 40.633 40.633 40.690 -0.056 RESID 7 (D): H 7.126 7.126 7.663 -0.537 RESID 8 (N): HA 4.355 4.355 4.328 0.027 RESID 8 (N): CA 53.784 53.784 54.099 -0.315 RESID 8 (N): H 9.264 9.264 8.793 0.471 RESID 9 (N): HA 4.782 4.782 4.453 0.329 RESID 9 (N): CA 54.201 54.201 53.994 0.207 RESID 9 (N): CB 40.118 40.118 37.707 2.411 RESID 9 (N): H 8.813 8.813 8.390 0.423 RESID 10 (G): CA 45.633 45.633 45.404 0.229 RESID 10 (G): H 7.911 7.911 8.172 -0.261 RESID 11 (G): CA 44.781 44.781 45.184 -0.403 RESID 11 (G): H 8.404 8.404 7.933 0.471 RESID 12 (C): HA 4.842 4.842 4.764 0.078 RESID 12 (C): CA 56.269 56.269 58.256 -1.987 RESID 12 (C): CB 33.663 33.663 29.393 4.270 RESID 12 (C): H 8.208 8.208 7.744 0.464 RESID 13 (S): HA 4.176 4.176 4.402 -0.226 RESID 13 (S): CA 60.590 60.590 59.814 0.776 RESID 13 (S): CB 62.505 62.505 63.609 -1.104 RESID 13 (S): H 9.300 9.300 8.827 0.473 RESID 14 (H): HA 4.914 4.914 4.795 0.119 RESID 14 (H): CA 52.075 52.075 54.856 -2.781 RESID 14 (H): CB 29.945 29.945 31.331 -1.385 RESID 14 (H): H 8.991 8.991 7.411 1.580 RESID 15 (V): HA 4.239 4.239 3.990 0.249 RESID 15 (V): CA 62.506 62.506 63.506 -1.000 RESID 15 (V): CB 33.468 33.468 31.645 1.823 RESID 15 (V): H 7.841 7.841 8.265 -0.424 RESID 16 (C): HA 5.382 5.382 4.586 0.796 RESID 16 (C): CA 55.676 55.676 58.479 -2.803 RESID 16 (C): CB 38.073 38.073 28.096 9.977 RESID 16 (C): H 9.134 9.134 8.810 0.324 RESID 17 (N): HA 5.213 5.213 4.938 0.275 RESID 17 (N): CA 51.736 51.736 52.170 -0.434 RESID 17 (N): CB 40.682 40.682 40.699 -0.017 RESID 17 (N): H 9.784 9.784 9.166 0.618 RESID 18 (D): HA 4.675 4.675 4.734 -0.059 RESID 18 (D): CA 55.439 55.439 54.442 0.997 RESID 18 (D): CB 40.946 40.946 41.238 -0.292 RESID 18 (D): H 8.954 8.954 8.515 0.439 RESID 19 (L): HA 4.792 4.792 4.541 0.251 RESID 19 (L): CB 44.670 44.670 44.284 0.386 RESID 19 (L): H 7.818 7.818 7.845 -0.027 RESID 20 (K): HA 3.978 3.978 4.146 -0.168 RESID 20 (K): CA 60.201 60.201 57.706 2.495 RESID 20 (K): CB 31.527 31.527 32.451 -0.924 RESID 20 (K): H 8.846 8.846 8.310 0.536 RESID 21 (I): HA 4.278 4.278 4.180 0.098 RESID 21 (I): CA 60.170 60.170 60.426 -0.256 RESID 21 (I): CB 37.157 37.157 36.157 1.000 RESID 21 (I): H 8.010 8.010 7.787 0.223 RESID 22 (G): CA 44.887 44.887 45.556 -0.669 RESID 22 (G): H 8.695 8.695 8.412 0.283 RESID 23 (Y): HA 4.954 4.954 5.074 -0.120 RESID 23 (Y): CB 35.781 35.781 40.655 -4.874 RESID 23 (Y): H 8.502 8.502 8.263 0.239 RESID 24 (E): HA 4.706 4.706 4.305 0.401 RESID 24 (E): CA 53.835 53.835 54.676 -0.841 RESID 24 (E): CB 32.723 32.723 32.972 -0.249 RESID 24 (E): H 9.253 9.253 8.978 0.275 RESID 25 (C): HA 5.767 5.767 5.352 0.415 RESID 25 (C): CA 51.053 51.053 57.862 -6.809 RESID 25 (C): CB 38.286 38.286 29.842 8.444 RESID 25 (C): H 8.838 8.838 8.654 0.184 N HA C CA CB H RESID 3 (N): ----- 0.187 ----- -1.860 -1.731 0.599 RESID 4 (E): ----- -0.240 ----- 0.804 -0.898 1.050 RESID 5 (C): ----- -0.129 ----- -7.346 10.243 -0.311 RESID 6 (L): ----- 0.046 ----- -0.994 -0.869 -0.597 RESID 7 (D): ----- 0.151 ----- -1.226 -0.056 -0.537 RESID 8 (N): ----- 0.027 ----- -0.315 ----- 0.471 RESID 9 (N): ----- 0.329 ----- 0.207 2.411 0.423 RESID 10 (G): ----- ----- ----- 0.229 ----- -0.261 RESID 11 (G): ----- ----- ----- -0.403 ----- 0.471 RESID 12 (C): ----- 0.078 ----- -1.987 4.270 0.464 RESID 13 (S): ----- -0.226 ----- 0.776 -1.104 0.473 RESID 14 (H): ----- 0.119 ----- -2.781 -1.385 1.580 RESID 15 (V): ----- 0.249 ----- -1.000 1.823 -0.424 RESID 16 (C): ----- 0.796 ----- -2.803 9.977 0.324 RESID 17 (N): ----- 0.275 ----- -0.434 -0.017 0.618 RESID 18 (D): ----- -0.059 ----- 0.997 -0.292 0.439 RESID 19 (L): ----- 0.251 ----- ----- 0.386 -0.027 RESID 20 (K): ----- -0.168 ----- 2.495 -0.924 0.536 RESID 21 (I): ----- 0.098 ----- -0.256 1.000 0.223 RESID 22 (G): ----- ----- ----- -0.669 ----- 0.283 RESID 23 (Y): ----- -0.120 ----- ----- -4.874 0.239 RESID 24 (E): ----- 0.401 ----- -0.841 -0.249 0.275 RESID 25 (C): ----- 0.415 ----- -6.809 8.444 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 27 Average Difference: -0.175 +/- 0.266 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: 2.499 ppm Count: 22 Average Difference: 1.128 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 4.120 ppm Count: 20 Average Difference: -1.391 +/- 3.979 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 24 Average Difference: -0.279 +/- 0.487 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.187 0.218 RESID 2 (T): CA 61.495 61.495 62.810 -1.315 RESID 2 (T): CB 70.521 70.521 68.896 1.625 RESID 2 (T): H 8.575 8.575 8.555 0.020 RESID 3 (N): HA 5.262 5.262 5.142 0.120 RESID 3 (N): CA 50.550 50.550 51.814 -1.264 RESID 3 (N): CB 37.177 37.177 38.903 -1.726 RESID 3 (N): H 9.143 9.143 8.579 0.564 RESID 4 (E): HA 3.683 3.683 3.932 -0.249 RESID 4 (E): CA 60.432 60.432 59.852 0.580 RESID 4 (E): CB 27.878 27.878 29.073 -1.196 RESID 4 (E): H 9.480 9.480 8.176 1.304 RESID 5 (C): HA 4.106 4.106 4.246 -0.140 RESID 5 (C): CA 53.331 53.331 61.318 -7.987 RESID 5 (C): CB 36.002 36.002 25.800 10.201 RESID 5 (C): H 7.960 7.960 8.307 -0.347 RESID 6 (L): HA 4.118 4.118 4.295 -0.177 RESID 6 (L): CA 55.703 55.703 56.101 -0.398 RESID 6 (L): CB 41.047 41.047 41.585 -0.538 RESID 6 (L): H 7.048 7.048 7.757 -0.709 RESID 7 (D): HA 4.808 4.808 4.693 0.115 RESID 7 (D): CA 52.216 52.216 53.414 -1.198 RESID 7 (D): CB 40.633 40.633 41.454 -0.821 RESID 7 (D): H 7.126 7.126 7.728 -0.602 RESID 8 (N): HA 4.355 4.355 4.210 0.145 RESID 8 (N): CA 53.784 53.784 54.103 -0.319 RESID 8 (N): H 9.264 9.264 9.054 0.210 RESID 9 (N): HA 4.782 4.782 4.519 0.263 RESID 9 (N): CA 54.201 54.201 54.122 0.079 RESID 9 (N): CB 40.118 40.118 38.006 2.112 RESID 9 (N): H 8.813 8.813 8.569 0.244 RESID 10 (G): CA 45.633 45.633 45.136 0.497 RESID 10 (G): H 7.911 7.911 8.064 -0.153 RESID 11 (G): CA 44.781 44.781 44.928 -0.147 RESID 11 (G): H 8.404 8.404 7.856 0.548 RESID 12 (C): HA 4.842 4.842 4.573 0.269 RESID 12 (C): CA 56.269 56.269 57.711 -1.442 RESID 12 (C): CB 33.663 33.663 28.939 4.724 RESID 12 (C): H 8.208 8.208 7.613 0.595 RESID 13 (S): HA 4.176 4.176 4.310 -0.134 RESID 13 (S): CA 60.590 60.590 59.842 0.749 RESID 13 (S): CB 62.505 62.505 63.242 -0.737 RESID 13 (S): H 9.300 9.300 8.412 0.888 RESID 14 (H): HA 4.914 4.914 4.669 0.245 RESID 14 (H): CA 52.075 52.075 54.784 -2.709 RESID 14 (H): CB 29.945 29.945 29.610 0.335 RESID 14 (H): H 8.991 8.991 7.271 1.720 RESID 15 (V): HA 4.239 4.239 3.979 0.260 RESID 15 (V): CA 62.506 62.506 63.448 -0.942 RESID 15 (V): CB 33.468 33.468 32.059 1.409 RESID 15 (V): H 7.841 7.841 8.288 -0.447 RESID 16 (C): HA 5.382 5.382 5.035 0.347 RESID 16 (C): CA 55.676 55.676 57.629 -1.953 RESID 16 (C): CB 38.073 38.073 30.108 7.965 RESID 16 (C): H 9.134 9.134 8.787 0.347 RESID 17 (N): HA 5.213 5.213 4.957 0.256 RESID 17 (N): CA 51.736 51.736 52.565 -0.829 RESID 17 (N): CB 40.682 40.682 41.382 -0.700 RESID 17 (N): H 9.784 9.784 9.395 0.389 RESID 18 (D): HA 4.675 4.675 4.709 -0.034 RESID 18 (D): CA 55.439 55.439 54.741 0.698 RESID 18 (D): CB 40.946 40.946 40.977 -0.031 RESID 18 (D): H 8.954 8.954 8.526 0.428 RESID 19 (L): HA 4.792 4.792 4.604 0.188 RESID 19 (L): CB 44.670 44.670 44.095 0.575 RESID 19 (L): H 7.818 7.818 8.046 -0.228 RESID 20 (K): HA 3.978 3.978 4.128 -0.150 RESID 20 (K): CA 60.201 60.201 58.321 1.880 RESID 20 (K): CB 31.527 31.527 32.828 -1.301 RESID 20 (K): H 8.846 8.846 8.327 0.519 RESID 21 (I): HA 4.278 4.278 4.215 0.063 RESID 21 (I): CA 60.170 60.170 60.792 -0.622 RESID 21 (I): CB 37.157 37.157 35.771 1.386 RESID 21 (I): H 8.010 8.010 7.840 0.170 RESID 22 (G): CA 44.887 44.887 45.524 -0.637 RESID 22 (G): H 8.695 8.695 8.366 0.329 RESID 23 (Y): HA 4.954 4.954 5.109 -0.155 RESID 23 (Y): CB 35.781 35.781 40.826 -5.045 RESID 23 (Y): H 8.502 8.502 7.916 0.586 RESID 24 (E): HA 4.706 4.706 4.594 0.112 RESID 24 (E): CA 53.835 53.835 54.368 -0.533 RESID 24 (E): CB 32.723 32.723 33.274 -0.551 RESID 24 (E): H 9.253 9.253 9.111 0.142 RESID 25 (C): HA 5.767 5.767 5.177 0.590 RESID 25 (C): CA 51.053 51.053 58.130 -7.077 RESID 25 (C): CB 38.286 38.286 28.661 9.625 RESID 25 (C): H 8.838 8.838 8.822 0.017 N HA C CA CB H RESID 3 (N): ----- 0.120 ----- -1.264 -1.726 0.564 RESID 4 (E): ----- -0.249 ----- 0.580 -1.196 1.304 RESID 5 (C): ----- -0.140 ----- -7.987 10.201 -0.347 RESID 6 (L): ----- -0.177 ----- -0.398 -0.538 -0.709 RESID 7 (D): ----- 0.115 ----- -1.198 -0.821 -0.602 RESID 8 (N): ----- 0.145 ----- -0.319 ----- 0.210 RESID 9 (N): ----- 0.263 ----- 0.079 2.112 0.244 RESID 10 (G): ----- ----- ----- 0.497 ----- -0.153 RESID 11 (G): ----- ----- ----- -0.147 ----- 0.548 RESID 12 (C): ----- 0.269 ----- -1.442 4.724 0.595 RESID 13 (S): ----- -0.134 ----- 0.749 -0.737 0.888 RESID 14 (H): ----- 0.245 ----- -2.709 0.335 1.720 RESID 15 (V): ----- 0.260 ----- -0.942 1.409 -0.447 RESID 16 (C): ----- 0.347 ----- -1.953 7.965 0.347 RESID 17 (N): ----- 0.256 ----- -0.829 -0.700 0.389 RESID 18 (D): ----- -0.034 ----- 0.698 -0.031 0.428 RESID 19 (L): ----- 0.188 ----- ----- 0.575 -0.228 RESID 20 (K): ----- -0.150 ----- 1.880 -1.301 0.519 RESID 21 (I): ----- 0.063 ----- -0.622 1.386 0.170 RESID 22 (G): ----- ----- ----- -0.637 ----- 0.329 RESID 23 (Y): ----- -0.155 ----- ----- -5.045 0.586 RESID 24 (E): ----- 0.112 ----- -0.533 -0.551 0.142 RESID 25 (C): ----- 0.590 ----- -7.077 9.625 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 27 Average Difference: -0.160 +/- 0.248 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: 2.522 ppm Count: 22 Average Difference: 1.131 +/- 2.307 ppm DATA CS_STAT_INFO CB RMS: 4.048 ppm Count: 20 Average Difference: -1.366 +/- 3.910 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 24 Average Difference: -0.272 +/- 0.561 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.405 4.405 4.414 -0.009 RESID 2 (T): CA 61.495 61.495 61.520 -0.025 RESID 2 (T): CB 70.521 70.521 69.243 1.278 RESID 2 (T): H 8.575 8.575 8.415 0.161 RESID 3 (N): HA 5.262 5.262 5.108 0.154 RESID 3 (N): CA 50.550 50.550 52.699 -2.149 RESID 3 (N): CB 37.177 37.177 39.515 -2.338 RESID 3 (N): H 9.143 9.143 8.754 0.390 RESID 4 (E): HA 3.683 3.683 4.152 -0.469 RESID 4 (E): CA 60.432 60.432 58.206 2.226 RESID 4 (E): CB 27.878 27.878 29.384 -1.506 RESID 4 (E): H 9.480 9.480 8.854 0.626 RESID 5 (C): HA 4.106 4.106 4.097 0.009 RESID 5 (C): CA 53.331 53.331 62.338 -9.007 RESID 5 (C): CB 36.002 36.002 25.728 10.274 RESID 5 (C): H 7.960 7.960 8.664 -0.704 RESID 6 (L): HA 4.118 4.118 4.023 0.095 RESID 6 (L): CA 55.703 55.703 56.596 -0.894 RESID 6 (L): CB 41.047 41.047 42.025 -0.978 RESID 6 (L): H 7.048 7.048 8.027 -0.979 RESID 7 (D): HA 4.808 4.808 4.719 0.089 RESID 7 (D): CA 52.216 52.216 52.891 -0.675 RESID 7 (D): CB 40.633 40.633 42.349 -1.716 RESID 7 (D): H 7.126 7.126 7.539 -0.413 RESID 8 (N): HA 4.355 4.355 4.204 0.151 RESID 8 (N): CA 53.784 53.784 53.866 -0.082 RESID 8 (N): H 9.264 9.264 9.194 0.070 RESID 9 (N): HA 4.782 4.782 4.533 0.249 RESID 9 (N): CA 54.201 54.201 54.049 0.152 RESID 9 (N): CB 40.118 40.118 37.592 2.526 RESID 9 (N): H 8.813 8.813 8.490 0.323 RESID 10 (G): CA 45.633 45.633 45.559 0.074 RESID 10 (G): H 7.911 7.911 8.322 -0.411 RESID 11 (G): CA 44.781 44.781 45.094 -0.313 RESID 11 (G): H 8.404 8.404 8.041 0.363 RESID 12 (C): HA 4.842 4.842 4.548 0.294 RESID 12 (C): CA 56.269 56.269 58.798 -2.530 RESID 12 (C): CB 33.663 33.663 27.219 6.444 RESID 12 (C): H 8.208 8.208 7.893 0.315 RESID 13 (S): HA 4.176 4.176 4.374 -0.198 RESID 13 (S): CA 60.590 60.590 59.414 1.176 RESID 13 (S): CB 62.505 62.505 63.069 -0.563 RESID 13 (S): H 9.300 9.300 8.636 0.664 RESID 14 (H): HA 4.914 4.914 4.654 0.260 RESID 14 (H): CA 52.075 52.075 55.064 -2.989 RESID 14 (H): CB 29.945 29.945 30.465 -0.520 RESID 14 (H): H 8.991 8.991 7.554 1.437 RESID 15 (V): HA 4.239 4.239 3.943 0.296 RESID 15 (V): CA 62.506 62.506 63.487 -0.981 RESID 15 (V): CB 33.468 33.468 31.908 1.560 RESID 15 (V): H 7.841 7.841 8.437 -0.596 RESID 16 (C): HA 5.382 5.382 4.831 0.551 RESID 16 (C): CA 55.676 55.676 58.054 -2.378 RESID 16 (C): CB 38.073 38.073 28.473 9.601 RESID 16 (C): H 9.134 9.134 8.913 0.221 RESID 17 (N): HA 5.213 5.213 4.955 0.258 RESID 17 (N): CA 51.736 51.736 52.397 -0.661 RESID 17 (N): CB 40.682 40.682 41.191 -0.510 RESID 17 (N): H 9.784 9.784 9.214 0.570 RESID 18 (D): HA 4.675 4.675 4.863 -0.188 RESID 18 (D): CA 55.439 55.439 54.291 1.148 RESID 18 (D): CB 40.946 40.946 41.992 -1.046 RESID 18 (D): H 8.954 8.954 8.556 0.398 RESID 19 (L): HA 4.792 4.792 4.732 0.060 RESID 19 (L): CB 44.670 44.670 44.543 0.127 RESID 19 (L): H 7.818 7.818 7.893 -0.075 RESID 20 (K): HA 3.978 3.978 4.111 -0.133 RESID 20 (K): CA 60.201 60.201 58.309 1.892 RESID 20 (K): CB 31.527 31.527 32.724 -1.197 RESID 20 (K): H 8.846 8.846 8.372 0.474 RESID 21 (I): HA 4.278 4.278 4.348 -0.070 RESID 21 (I): CA 60.170 60.170 60.673 -0.503 RESID 21 (I): CB 37.157 37.157 38.685 -1.528 RESID 21 (I): H 8.010 8.010 7.501 0.509 RESID 22 (G): CA 44.887 44.887 45.771 -0.884 RESID 22 (G): H 8.695 8.695 8.499 0.196 RESID 23 (Y): HA 4.954 4.954 4.823 0.131 RESID 23 (Y): CB 35.781 35.781 40.764 -4.983 RESID 23 (Y): H 8.502 8.502 7.814 0.688 RESID 24 (E): HA 4.706 4.706 4.689 0.017 RESID 24 (E): CA 53.835 53.835 54.672 -0.837 RESID 24 (E): CB 32.723 32.723 33.714 -0.991 RESID 24 (E): H 9.253 9.253 9.145 0.108 RESID 25 (C): HA 5.767 5.767 5.120 0.647 RESID 25 (C): CA 51.053 51.053 58.879 -7.826 RESID 25 (C): CB 38.286 38.286 26.459 11.827 RESID 25 (C): H 8.838 8.838 8.876 -0.038 N HA C CA CB H RESID 3 (N): ----- 0.154 ----- -2.149 -2.338 0.390 RESID 4 (E): ----- -0.469 ----- 2.226 -1.506 0.626 RESID 5 (C): ----- 0.009 ----- -9.007 10.274 -0.704 RESID 6 (L): ----- 0.095 ----- -0.894 -0.978 -0.979 RESID 7 (D): ----- 0.089 ----- -0.675 -1.716 -0.413 RESID 8 (N): ----- 0.151 ----- -0.082 ----- 0.070 RESID 9 (N): ----- 0.249 ----- 0.152 2.526 0.323 RESID 10 (G): ----- ----- ----- 0.074 ----- -0.411 RESID 11 (G): ----- ----- ----- -0.313 ----- 0.363 RESID 12 (C): ----- 0.294 ----- -2.530 6.444 0.315 RESID 13 (S): ----- -0.198 ----- 1.176 -0.563 0.664 RESID 14 (H): ----- 0.260 ----- -2.989 -0.520 1.437 RESID 15 (V): ----- 0.296 ----- -0.981 1.560 -0.596 RESID 16 (C): ----- 0.551 ----- -2.378 9.601 0.221 RESID 17 (N): ----- 0.258 ----- -0.661 -0.510 0.570 RESID 18 (D): ----- -0.188 ----- 1.148 -1.046 0.398 RESID 19 (L): ----- 0.060 ----- ----- 0.127 -0.075 RESID 20 (K): ----- -0.133 ----- 1.892 -1.197 0.474 RESID 21 (I): ----- -0.070 ----- -0.503 -1.528 0.509 RESID 22 (G): ----- ----- ----- -0.884 ----- 0.196 RESID 23 (Y): ----- 0.131 ----- ----- -4.983 0.688 RESID 24 (E): ----- 0.017 ----- -0.837 -0.991 0.108 RESID 25 (C): ----- 0.647 ----- -7.826 11.827 -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 27 Average Difference: -0.163 +/- 0.274 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: 2.890 ppm Count: 22 Average Difference: 1.185 +/- 2.698 ppm DATA CS_STAT_INFO CB RMS: 4.652 ppm Count: 20 Average Difference: -1.288 +/- 4.586 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 24 Average Difference: -0.179 +/- 0.525 ppm