For BMRB entry 19355: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 119.877 -1.414 RESID 2 (L): HA 4.528 4.528 4.973 -0.446 RESID 2 (L): CA 53.328 53.328 54.163 -0.835 RESID 2 (L): CB 43.051 43.051 43.856 -0.805 RESID 2 (L): H 8.393 8.393 8.063 0.330 RESID 3 (R): N 116.545 116.545 120.647 -4.102 RESID 3 (R): HA 4.476 4.476 4.358 0.118 RESID 3 (R): C 173.577 173.577 178.590 -5.013 RESID 3 (R): CA 54.496 54.496 58.360 -3.864 RESID 3 (R): CB 28.515 28.515 30.806 -2.291 RESID 3 (R): H 7.860 7.860 8.396 -0.536 RESID 4 (R): N 114.271 114.271 119.701 -5.430 RESID 4 (R): HA 4.395 4.395 4.269 0.126 RESID 4 (R): CA 57.965 57.965 57.761 0.204 RESID 4 (R): CB 34.422 34.422 29.776 4.646 RESID 4 (R): H 7.140 7.140 8.359 -1.219 RESID 5 (L): HA 4.407 4.407 4.079 0.328 RESID 5 (L): CA 53.759 53.759 57.394 -3.635 RESID 5 (L): CB 46.890 46.890 42.639 4.252 RESID 6 (F): N 114.237 114.237 114.948 -0.711 RESID 6 (F): HA 3.979 3.979 4.517 -0.538 RESID 6 (F): C 174.252 174.252 173.575 0.677 RESID 6 (F): CA 60.052 60.052 57.639 2.413 RESID 6 (F): CB 36.777 36.777 40.877 -4.100 RESID 6 (F): H 8.414 8.414 7.602 0.812 RESID 7 (A): N 123.916 123.916 128.111 -4.195 RESID 7 (A): HA 4.245 4.245 4.826 -0.581 RESID 7 (A): C 178.138 178.138 177.248 0.890 RESID 7 (A): CA 53.922 53.922 51.617 2.305 RESID 7 (A): CB 20.536 20.536 19.734 0.802 RESID 7 (A): H 8.647 8.647 8.332 0.315 RESID 8 (N): N 118.947 118.947 122.192 -3.245 RESID 8 (N): HA 4.645 4.645 4.846 -0.201 RESID 8 (N): C 174.376 174.376 176.173 -1.797 RESID 8 (N): CA 52.054 52.054 52.913 -0.859 RESID 8 (N): CB 39.512 39.512 39.496 0.016 RESID 8 (N): H 6.983 6.983 8.596 -1.613 RESID 9 (Q): N 114.393 114.393 123.057 -8.664 RESID 9 (Q): HA 3.589 3.589 4.133 -0.544 RESID 9 (Q): C 174.086 174.086 177.724 -3.638 RESID 9 (Q): CA 59.380 59.380 58.038 1.342 RESID 9 (Q): CB 29.569 29.569 28.874 0.695 RESID 9 (Q): H 8.315 8.315 8.619 -0.304 RESID 10 (L): N 110.452 110.452 119.132 -8.680 RESID 10 (L): HA 4.401 4.401 4.193 0.208 RESID 10 (L): C 174.539 174.539 178.038 -3.499 RESID 10 (L): CA 56.216 56.216 56.346 -0.130 RESID 10 (L): CB 45.095 45.095 42.099 2.996 RESID 10 (L): H 7.719 7.719 7.896 -0.177 RESID 11 (V): N 111.103 111.103 116.739 -5.636 RESID 11 (V): HA 4.393 4.393 4.279 0.114 RESID 11 (V): C 174.454 174.454 174.308 0.146 RESID 11 (V): CA 60.138 60.138 61.633 -1.495 RESID 11 (V): CB 35.007 35.007 33.314 1.693 RESID 11 (V): H 7.717 7.717 7.612 0.105 RESID 12 (G): N 115.582 115.582 111.304 4.278 RESID 12 (G): C 174.551 174.551 173.607 0.944 RESID 12 (G): CA 44.173 44.173 45.718 -1.545 RESID 12 (G): H 8.980 8.980 8.268 0.712 RESID 13 (R): N 119.199 119.199 120.170 -0.971 RESID 13 (R): HA 5.167 5.167 4.113 1.054 RESID 13 (R): CA 54.347 54.347 57.135 -2.788 RESID 13 (R): CB 33.195 33.195 27.415 5.780 RESID 13 (R): H 7.082 7.082 8.137 -1.055 RESID 14 (R): C 175.104 175.104 175.944 -0.840 RESID 14 (R): CB 33.751 33.751 31.517 2.234 N HA C CA CB H RESID 3 (R): -4.102 0.118 -5.013 -3.864 -2.291 -0.536 RESID 4 (R): -5.430 0.126 ----- 0.204 4.646 -1.219 RESID 5 (L): ----- 0.328 ----- -3.635 4.252 ----- RESID 6 (F): -0.711 -0.538 0.677 2.413 -4.100 0.812 RESID 7 (A): -4.195 -0.581 0.890 2.305 0.802 0.315 RESID 8 (N): -3.245 -0.201 -1.797 -0.859 0.016 -1.613 RESID 9 (Q): -8.664 -0.544 -3.638 1.342 0.695 -0.304 RESID 10 (L): -8.680 0.208 -3.499 -0.130 2.996 -0.177 RESID 11 (V): -5.636 0.114 0.146 -1.495 1.693 0.105 RESID 12 (G): 4.278 ----- 0.944 -1.545 ----- 0.712 RESID 13 (R): -0.971 1.054 ----- -2.788 5.780 -1.055 RESID 14 (R): ----- ----- -0.840 ----- 2.234 ----- DATA CS_STAT_INFO N RMS: 5.030 ppm Count: 11 Average Difference: 3.525 +/- 3.764 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 13 Average Difference: -0.024 +/- 0.602 ppm DATA CS_STAT_INFO C RMS: 2.510 ppm Count: 9 Average Difference: 1.348 +/- 2.246 ppm DATA CS_STAT_INFO CA RMS: 2.140 ppm Count: 12 Average Difference: 0.741 +/- 2.097 ppm DATA CS_STAT_INFO CB RMS: 3.079 ppm Count: 12 Average Difference: -1.327 +/- 2.902 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 11 Average Difference: 0.239 +/- 0.798 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.183 0.280 RESID 2 (L): HA 4.528 4.528 4.942 -0.414 RESID 2 (L): CA 53.328 53.328 54.033 -0.705 RESID 2 (L): CB 43.051 43.051 46.368 -3.317 RESID 2 (L): H 8.393 8.393 8.210 0.183 RESID 3 (R): N 116.545 116.545 122.301 -5.756 RESID 3 (R): HA 4.476 4.476 4.476 -0.000 RESID 3 (R): C 173.577 173.577 176.876 -3.299 RESID 3 (R): CA 54.496 54.496 57.585 -3.089 RESID 3 (R): CB 28.515 28.515 31.337 -2.822 RESID 3 (R): H 7.860 7.860 8.751 -0.891 RESID 4 (R): N 114.271 114.271 118.404 -4.133 RESID 4 (R): HA 4.395 4.395 4.228 0.167 RESID 4 (R): CA 57.965 57.965 57.940 0.025 RESID 4 (R): CB 34.422 34.422 30.351 4.071 RESID 4 (R): H 7.140 7.140 8.207 -1.067 RESID 5 (L): HA 4.407 4.407 4.084 0.323 RESID 5 (L): CA 53.759 53.759 57.329 -3.570 RESID 5 (L): CB 46.890 46.890 42.592 4.298 RESID 6 (F): N 114.237 114.237 114.091 0.146 RESID 6 (F): HA 3.979 3.979 4.500 -0.521 RESID 6 (F): C 174.252 174.252 173.492 0.760 RESID 6 (F): CA 60.052 60.052 57.274 2.778 RESID 6 (F): CB 36.777 36.777 41.303 -4.526 RESID 6 (F): H 8.414 8.414 7.580 0.834 RESID 7 (A): N 123.916 123.916 123.473 0.443 RESID 7 (A): HA 4.245 4.245 4.577 -0.332 RESID 7 (A): C 178.138 178.138 175.660 2.478 RESID 7 (A): CA 53.922 53.922 50.352 3.571 RESID 7 (A): CB 20.536 20.536 21.529 -0.993 RESID 7 (A): H 8.647 8.647 7.182 1.465 RESID 8 (N): N 118.947 118.947 120.844 -1.897 RESID 8 (N): HA 4.645 4.645 4.904 -0.259 RESID 8 (N): C 174.376 174.376 175.814 -1.438 RESID 8 (N): CA 52.054 52.054 52.416 -0.362 RESID 8 (N): CB 39.512 39.512 39.559 -0.047 RESID 8 (N): H 6.983 6.983 8.678 -1.695 RESID 9 (Q): N 114.393 114.393 123.059 -8.666 RESID 9 (Q): HA 3.589 3.589 4.085 -0.496 RESID 9 (Q): C 174.086 174.086 177.745 -3.659 RESID 9 (Q): CA 59.380 59.380 57.810 1.570 RESID 9 (Q): CB 29.569 29.569 28.840 0.729 RESID 9 (Q): H 8.315 8.315 8.575 -0.260 RESID 10 (L): N 110.452 110.452 119.288 -8.836 RESID 10 (L): HA 4.401 4.401 4.160 0.241 RESID 10 (L): C 174.539 174.539 178.045 -3.506 RESID 10 (L): CA 56.216 56.216 56.453 -0.237 RESID 10 (L): CB 45.095 45.095 42.037 3.058 RESID 10 (L): H 7.719 7.719 7.939 -0.220 RESID 11 (V): N 111.103 111.103 117.603 -6.500 RESID 11 (V): HA 4.393 4.393 4.264 0.129 RESID 11 (V): C 174.454 174.454 174.116 0.338 RESID 11 (V): CA 60.138 60.138 61.686 -1.548 RESID 11 (V): CB 35.007 35.007 33.495 1.512 RESID 11 (V): H 7.717 7.717 7.563 0.154 RESID 12 (G): N 115.582 115.582 112.160 3.422 RESID 12 (G): C 174.551 174.551 173.180 1.371 RESID 12 (G): CA 44.173 44.173 45.437 -1.264 RESID 12 (G): H 8.980 8.980 8.070 0.910 RESID 13 (R): N 119.199 119.199 118.681 0.518 RESID 13 (R): HA 5.167 5.167 4.070 1.097 RESID 13 (R): CA 54.347 54.347 56.653 -2.305 RESID 13 (R): CB 33.195 33.195 27.982 5.213 RESID 13 (R): H 7.082 7.082 8.483 -1.401 RESID 14 (R): C 175.104 175.104 175.483 -0.379 RESID 14 (R): CB 33.751 33.751 31.803 1.948 N HA C CA CB H RESID 3 (R): -5.756 -0.000 -3.299 -3.089 -2.822 -0.891 RESID 4 (R): -4.133 0.167 ----- 0.025 4.071 -1.067 RESID 5 (L): ----- 0.323 ----- -3.570 4.298 ----- RESID 6 (F): 0.146 -0.521 0.760 2.778 -4.526 0.834 RESID 7 (A): 0.443 -0.332 2.478 3.571 -0.993 1.465 RESID 8 (N): -1.897 -0.259 -1.438 -0.362 -0.047 -1.695 RESID 9 (Q): -8.666 -0.496 -3.659 1.570 0.729 -0.260 RESID 10 (L): -8.836 0.241 -3.506 -0.237 3.058 -0.220 RESID 11 (V): -6.500 0.129 0.338 -1.548 1.512 0.154 RESID 12 (G): 3.422 ----- 1.371 -1.264 ----- 0.910 RESID 13 (R): 0.518 1.097 ----- -2.305 5.213 -1.401 RESID 14 (R): ----- ----- -0.379 ----- 1.948 ----- DATA CS_STAT_INFO N RMS: 4.876 ppm Count: 11 Average Difference: 2.816 +/- 4.175 ppm DATA CS_STAT_INFO HA RMS: 0.557 ppm Count: 13 Average Difference: -0.027 +/- 0.579 ppm DATA CS_STAT_INFO C RMS: 2.297 ppm Count: 9 Average Difference: 0.815 +/- 2.278 ppm DATA CS_STAT_INFO CA RMS: 2.145 ppm Count: 12 Average Difference: 0.428 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 3.144 ppm Count: 12 Average Difference: -0.760 +/- 3.186 ppm DATA CS_STAT_INFO HN RMS: 0.982 ppm Count: 11 Average Difference: 0.181 +/- 1.012 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.552 -0.089 RESID 2 (L): HA 4.528 4.528 4.718 -0.190 RESID 2 (L): CA 53.328 53.328 53.965 -0.637 RESID 2 (L): CB 43.051 43.051 45.553 -2.502 RESID 2 (L): H 8.393 8.393 7.998 0.395 RESID 3 (R): N 116.545 116.545 121.785 -5.240 RESID 3 (R): HA 4.476 4.476 4.377 0.099 RESID 3 (R): C 173.577 173.577 177.289 -3.712 RESID 3 (R): CA 54.496 54.496 58.502 -4.006 RESID 3 (R): CB 28.515 28.515 31.031 -2.516 RESID 3 (R): H 7.860 7.860 8.326 -0.466 RESID 4 (R): N 114.271 114.271 117.764 -3.493 RESID 4 (R): HA 4.395 4.395 4.313 0.082 RESID 4 (R): CA 57.965 57.965 57.283 0.682 RESID 4 (R): CB 34.422 34.422 30.225 4.197 RESID 4 (R): H 7.140 7.140 8.039 -0.899 RESID 5 (L): HA 4.407 4.407 4.095 0.312 RESID 5 (L): CA 53.759 53.759 57.347 -3.588 RESID 5 (L): CB 46.890 46.890 42.567 4.323 RESID 6 (F): N 114.237 114.237 114.335 -0.098 RESID 6 (F): HA 3.979 3.979 4.496 -0.517 RESID 6 (F): C 174.252 174.252 173.492 0.760 RESID 6 (F): CA 60.052 60.052 57.333 2.720 RESID 6 (F): CB 36.777 36.777 41.428 -4.651 RESID 6 (F): H 8.414 8.414 7.516 0.898 RESID 7 (A): N 123.916 123.916 123.737 0.179 RESID 7 (A): HA 4.245 4.245 4.584 -0.339 RESID 7 (A): C 178.138 178.138 175.540 2.598 RESID 7 (A): CA 53.922 53.922 50.349 3.573 RESID 7 (A): CB 20.536 20.536 21.613 -1.077 RESID 7 (A): H 8.647 8.647 7.199 1.448 RESID 8 (N): N 118.947 118.947 120.752 -1.805 RESID 8 (N): HA 4.645 4.645 4.911 -0.266 RESID 8 (N): C 174.376 174.376 175.909 -1.533 RESID 8 (N): CA 52.054 52.054 52.409 -0.355 RESID 8 (N): CB 39.512 39.512 39.761 -0.249 RESID 8 (N): H 6.983 6.983 8.673 -1.690 RESID 9 (Q): N 114.393 114.393 123.214 -8.821 RESID 9 (Q): HA 3.589 3.589 4.080 -0.491 RESID 9 (Q): C 174.086 174.086 177.761 -3.675 RESID 9 (Q): CA 59.380 59.380 57.828 1.552 RESID 9 (Q): CB 29.569 29.569 28.836 0.733 RESID 9 (Q): H 8.315 8.315 8.565 -0.250 RESID 10 (L): N 110.452 110.452 119.260 -8.808 RESID 10 (L): HA 4.401 4.401 4.156 0.245 RESID 10 (L): C 174.539 174.539 178.058 -3.519 RESID 10 (L): CA 56.216 56.216 56.483 -0.267 RESID 10 (L): CB 45.095 45.095 42.055 3.040 RESID 10 (L): H 7.719 7.719 7.971 -0.252 RESID 11 (V): N 111.103 111.103 116.712 -5.609 RESID 11 (V): HA 4.393 4.393 4.238 0.155 RESID 11 (V): C 174.454 174.454 174.105 0.349 RESID 11 (V): CA 60.138 60.138 61.457 -1.319 RESID 11 (V): CB 35.007 35.007 33.604 1.403 RESID 11 (V): H 7.717 7.717 7.541 0.176 RESID 12 (G): N 115.582 115.582 110.353 5.229 RESID 12 (G): C 174.551 174.551 173.603 0.948 RESID 12 (G): CA 44.173 44.173 45.154 -0.981 RESID 12 (G): H 8.980 8.980 8.102 0.878 RESID 13 (R): N 119.199 119.199 120.095 -0.896 RESID 13 (R): HA 5.167 5.167 4.064 1.103 RESID 13 (R): CA 54.347 54.347 56.727 -2.380 RESID 13 (R): CB 33.195 33.195 27.549 5.646 RESID 13 (R): H 7.082 7.082 8.253 -1.171 RESID 14 (R): C 175.104 175.104 176.009 -0.905 RESID 14 (R): CB 33.751 33.751 31.695 2.056 N HA C CA CB H RESID 3 (R): -5.240 0.099 -3.712 -4.006 -2.516 -0.466 RESID 4 (R): -3.493 0.082 ----- 0.682 4.197 -0.899 RESID 5 (L): ----- 0.312 ----- -3.588 4.323 ----- RESID 6 (F): -0.098 -0.517 0.760 2.720 -4.651 0.898 RESID 7 (A): 0.179 -0.339 2.598 3.573 -1.077 1.448 RESID 8 (N): -1.805 -0.266 -1.533 -0.355 -0.249 -1.690 RESID 9 (Q): -8.821 -0.491 -3.675 1.552 0.733 -0.250 RESID 10 (L): -8.808 0.245 -3.519 -0.267 3.040 -0.252 RESID 11 (V): -5.609 0.155 0.349 -1.319 1.403 0.176 RESID 12 (G): 5.229 ----- 0.948 -0.981 ----- 0.878 RESID 13 (R): -0.896 1.103 ----- -2.380 5.646 -1.171 RESID 14 (R): ----- ----- -0.905 ----- 2.056 ----- DATA CS_STAT_INFO N RMS: 4.843 ppm Count: 11 Average Difference: 2.677 +/- 4.232 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 13 Average Difference: -0.069 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 2.385 ppm Count: 9 Average Difference: 0.965 +/- 2.313 ppm DATA CS_STAT_INFO CA RMS: 2.253 ppm Count: 12 Average Difference: 0.417 +/- 2.313 ppm DATA CS_STAT_INFO CB RMS: 3.157 ppm Count: 12 Average Difference: -0.867 +/- 3.171 ppm DATA CS_STAT_INFO HN RMS: 0.917 ppm Count: 11 Average Difference: 0.085 +/- 0.957 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 120.028 -1.565 RESID 2 (L): HA 4.528 4.528 4.901 -0.373 RESID 2 (L): CA 53.328 53.328 54.123 -0.795 RESID 2 (L): CB 43.051 43.051 43.944 -0.893 RESID 2 (L): H 8.393 8.393 8.250 0.143 RESID 3 (R): N 116.545 116.545 120.217 -3.672 RESID 3 (R): HA 4.476 4.476 4.354 0.122 RESID 3 (R): C 173.577 173.577 177.436 -3.859 RESID 3 (R): CA 54.496 54.496 57.346 -2.850 RESID 3 (R): CB 28.515 28.515 31.218 -2.703 RESID 3 (R): H 7.860 7.860 7.893 -0.033 RESID 4 (R): N 114.271 114.271 118.792 -4.521 RESID 4 (R): HA 4.395 4.395 4.172 0.223 RESID 4 (R): CA 57.965 57.965 58.251 -0.286 RESID 4 (R): CB 34.422 34.422 30.191 4.231 RESID 4 (R): H 7.140 7.140 8.179 -1.039 RESID 5 (L): HA 4.407 4.407 4.096 0.311 RESID 5 (L): CA 53.759 53.759 57.309 -3.550 RESID 5 (L): CB 46.890 46.890 42.762 4.128 RESID 6 (F): N 114.237 114.237 114.969 -0.732 RESID 6 (F): HA 3.979 3.979 4.527 -0.548 RESID 6 (F): C 174.252 174.252 173.108 1.144 RESID 6 (F): CA 60.052 60.052 57.020 3.032 RESID 6 (F): CB 36.777 36.777 40.780 -4.003 RESID 6 (F): H 8.414 8.414 7.518 0.896 RESID 7 (A): N 123.916 123.916 128.256 -4.340 RESID 7 (A): HA 4.245 4.245 4.610 -0.365 RESID 7 (A): C 178.138 178.138 176.084 2.054 RESID 7 (A): CA 53.922 53.922 50.889 3.033 RESID 7 (A): CB 20.536 20.536 20.048 0.488 RESID 7 (A): H 8.647 8.647 8.081 0.566 RESID 8 (N): N 118.947 118.947 119.888 -0.941 RESID 8 (N): HA 4.645 4.645 4.574 0.071 RESID 8 (N): C 174.376 174.376 175.489 -1.113 RESID 8 (N): CA 52.054 52.054 52.083 -0.029 RESID 8 (N): CB 39.512 39.512 39.832 -0.320 RESID 8 (N): H 6.983 6.983 8.404 -1.421 RESID 9 (Q): N 114.393 114.393 123.144 -8.751 RESID 9 (Q): HA 3.589 3.589 4.054 -0.465 RESID 9 (Q): C 174.086 174.086 177.759 -3.673 RESID 9 (Q): CA 59.380 59.380 57.826 1.554 RESID 9 (Q): CB 29.569 29.569 28.783 0.786 RESID 9 (Q): H 8.315 8.315 8.500 -0.185 RESID 10 (L): N 110.452 110.452 119.213 -8.761 RESID 10 (L): HA 4.401 4.401 4.142 0.259 RESID 10 (L): C 174.539 174.539 178.034 -3.495 RESID 10 (L): CA 56.216 56.216 56.494 -0.278 RESID 10 (L): CB 45.095 45.095 42.015 3.080 RESID 10 (L): H 7.719 7.719 7.922 -0.203 RESID 11 (V): N 111.103 111.103 117.047 -5.944 RESID 11 (V): HA 4.393 4.393 4.232 0.161 RESID 11 (V): C 174.454 174.454 174.035 0.419 RESID 11 (V): CA 60.138 60.138 61.446 -1.308 RESID 11 (V): CB 35.007 35.007 33.444 1.563 RESID 11 (V): H 7.717 7.717 7.531 0.186 RESID 12 (G): N 115.582 115.582 110.764 4.818 RESID 12 (G): C 174.551 174.551 173.489 1.062 RESID 12 (G): CA 44.173 44.173 45.392 -1.219 RESID 12 (G): H 8.980 8.980 8.090 0.890 RESID 13 (R): N 119.199 119.199 120.055 -0.856 RESID 13 (R): HA 5.167 5.167 4.057 1.110 RESID 13 (R): CA 54.347 54.347 56.721 -2.374 RESID 13 (R): CB 33.195 33.195 27.129 6.066 RESID 13 (R): H 7.082 7.082 8.207 -1.125 RESID 14 (R): C 175.104 175.104 175.549 -0.445 RESID 14 (R): CB 33.751 33.751 31.601 2.150 N HA C CA CB H RESID 3 (R): -3.672 0.122 -3.859 -2.850 -2.703 -0.033 RESID 4 (R): -4.521 0.223 ----- -0.286 4.231 -1.039 RESID 5 (L): ----- 0.311 ----- -3.550 4.128 ----- RESID 6 (F): -0.732 -0.548 1.144 3.032 -4.003 0.896 RESID 7 (A): -4.340 -0.365 2.054 3.033 0.488 0.566 RESID 8 (N): -0.941 0.071 -1.113 -0.029 -0.320 -1.421 RESID 9 (Q): -8.751 -0.465 -3.673 1.554 0.786 -0.185 RESID 10 (L): -8.761 0.259 -3.495 -0.278 3.080 -0.203 RESID 11 (V): -5.944 0.161 0.419 -1.308 1.563 0.186 RESID 12 (G): 4.818 ----- 1.062 -1.219 ----- 0.890 RESID 13 (R): -0.856 1.110 ----- -2.374 6.066 -1.125 RESID 14 (R): ----- ----- -0.445 ----- 2.150 ----- DATA CS_STAT_INFO N RMS: 4.947 ppm Count: 11 Average Difference: 3.206 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.569 ppm Count: 13 Average Difference: -0.094 +/- 0.584 ppm DATA CS_STAT_INFO C RMS: 2.330 ppm Count: 9 Average Difference: 0.878 +/- 2.289 ppm DATA CS_STAT_INFO CA RMS: 2.065 ppm Count: 12 Average Difference: 0.423 +/- 2.111 ppm DATA CS_STAT_INFO CB RMS: 3.074 ppm Count: 12 Average Difference: -1.214 +/- 2.949 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 11 Average Difference: 0.120 +/- 0.791 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 120.279 -1.816 RESID 2 (L): HA 4.528 4.528 4.760 -0.232 RESID 2 (L): CA 53.328 53.328 55.458 -2.130 RESID 2 (L): CB 43.051 43.051 43.205 -0.154 RESID 2 (L): H 8.393 8.393 8.004 0.389 RESID 3 (R): N 116.545 116.545 119.875 -3.330 RESID 3 (R): HA 4.476 4.476 4.402 0.073 RESID 3 (R): C 173.577 173.577 177.721 -4.144 RESID 3 (R): CA 54.496 54.496 57.851 -3.355 RESID 3 (R): CB 28.515 28.515 31.246 -2.731 RESID 3 (R): H 7.860 7.860 8.560 -0.700 RESID 4 (R): N 114.271 114.271 117.999 -3.728 RESID 4 (R): HA 4.395 4.395 4.251 0.144 RESID 4 (R): CA 57.965 57.965 57.667 0.298 RESID 4 (R): CB 34.422 34.422 30.347 4.075 RESID 4 (R): H 7.140 7.140 8.087 -0.947 RESID 5 (L): HA 4.407 4.407 4.082 0.325 RESID 5 (L): CA 53.759 53.759 57.538 -3.779 RESID 5 (L): CB 46.890 46.890 42.706 4.184 RESID 6 (F): N 114.237 114.237 114.808 -0.571 RESID 6 (F): HA 3.979 3.979 4.513 -0.534 RESID 6 (F): C 174.252 174.252 173.688 0.564 RESID 6 (F): CA 60.052 60.052 57.650 2.402 RESID 6 (F): CB 36.777 36.777 40.776 -3.999 RESID 6 (F): H 8.414 8.414 7.646 0.768 RESID 7 (A): N 123.916 123.916 127.490 -3.574 RESID 7 (A): HA 4.245 4.245 4.609 -0.364 RESID 7 (A): C 178.138 178.138 177.278 0.860 RESID 7 (A): CA 53.922 53.922 51.879 2.043 RESID 7 (A): CB 20.536 20.536 19.664 0.872 RESID 7 (A): H 8.647 8.647 8.289 0.358 RESID 8 (N): N 118.947 118.947 121.876 -2.929 RESID 8 (N): HA 4.645 4.645 4.806 -0.161 RESID 8 (N): C 174.376 174.376 176.145 -1.769 RESID 8 (N): CA 52.054 52.054 53.054 -1.000 RESID 8 (N): CB 39.512 39.512 39.442 0.070 RESID 8 (N): H 6.983 6.983 8.665 -1.682 RESID 9 (Q): N 114.393 114.393 123.017 -8.624 RESID 9 (Q): HA 3.589 3.589 4.136 -0.547 RESID 9 (Q): C 174.086 174.086 177.677 -3.591 RESID 9 (Q): CA 59.380 59.380 58.066 1.314 RESID 9 (Q): CB 29.569 29.569 28.882 0.687 RESID 9 (Q): H 8.315 8.315 8.617 -0.302 RESID 10 (L): N 110.452 110.452 119.093 -8.641 RESID 10 (L): HA 4.401 4.401 4.203 0.198 RESID 10 (L): C 174.539 174.539 178.009 -3.470 RESID 10 (L): CA 56.216 56.216 56.272 -0.056 RESID 10 (L): CB 45.095 45.095 42.136 2.959 RESID 10 (L): H 7.719 7.719 7.861 -0.142 RESID 11 (V): N 111.103 111.103 117.179 -6.076 RESID 11 (V): HA 4.393 4.393 4.280 0.113 RESID 11 (V): C 174.454 174.454 174.277 0.177 RESID 11 (V): CA 60.138 60.138 61.677 -1.539 RESID 11 (V): CB 35.007 35.007 33.281 1.726 RESID 11 (V): H 7.717 7.717 7.613 0.104 RESID 12 (G): N 115.582 115.582 112.019 3.563 RESID 12 (G): C 174.551 174.551 173.480 1.071 RESID 12 (G): CA 44.173 44.173 45.652 -1.479 RESID 12 (G): H 8.980 8.980 8.221 0.759 RESID 13 (R): N 119.199 119.199 120.759 -1.560 RESID 13 (R): HA 5.167 5.167 4.064 1.103 RESID 13 (R): CA 54.347 54.347 56.663 -2.316 RESID 13 (R): CB 33.195 33.195 27.070 6.125 RESID 13 (R): H 7.082 7.082 8.271 -1.189 RESID 14 (R): C 175.104 175.104 175.606 -0.502 RESID 14 (R): CB 33.751 33.751 32.109 1.642 N HA C CA CB H RESID 3 (R): -3.330 0.073 -4.144 -3.355 -2.731 -0.700 RESID 4 (R): -3.728 0.144 ----- 0.298 4.075 -0.947 RESID 5 (L): ----- 0.325 ----- -3.779 4.184 ----- RESID 6 (F): -0.571 -0.534 0.564 2.402 -3.999 0.768 RESID 7 (A): -3.574 -0.364 0.860 2.043 0.872 0.358 RESID 8 (N): -2.929 -0.161 -1.769 -1.000 0.070 -1.682 RESID 9 (Q): -8.624 -0.547 -3.591 1.314 0.687 -0.302 RESID 10 (L): -8.641 0.198 -3.470 -0.056 2.959 -0.142 RESID 11 (V): -6.076 0.113 0.177 -1.539 1.726 0.104 RESID 12 (G): 3.563 ----- 1.071 -1.479 ----- 0.759 RESID 13 (R): -1.560 1.103 ----- -2.316 6.125 -1.189 RESID 14 (R): ----- ----- -0.502 ----- 1.642 ----- DATA CS_STAT_INFO N RMS: 4.777 ppm Count: 11 Average Difference: 3.390 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.557 ppm Count: 13 Average Difference: -0.056 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 2.303 ppm Count: 9 Average Difference: 1.200 +/- 2.084 ppm DATA CS_STAT_INFO CA RMS: 2.097 ppm Count: 12 Average Difference: 0.800 +/- 2.024 ppm DATA CS_STAT_INFO CB RMS: 3.038 ppm Count: 12 Average Difference: -1.288 +/- 2.874 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 11 Average Difference: 0.235 +/- 0.812 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.889 -0.426 RESID 2 (L): HA 4.528 4.528 4.763 -0.235 RESID 2 (L): CA 53.328 53.328 53.611 -0.283 RESID 2 (L): CB 43.051 43.051 46.536 -3.485 RESID 2 (L): H 8.393 8.393 8.516 -0.123 RESID 3 (R): N 116.545 116.545 120.524 -3.979 RESID 3 (R): HA 4.476 4.476 4.492 -0.016 RESID 3 (R): C 173.577 173.577 178.326 -4.749 RESID 3 (R): CA 54.496 54.496 57.877 -3.381 RESID 3 (R): CB 28.515 28.515 31.838 -3.323 RESID 3 (R): H 7.860 7.860 8.875 -1.015 RESID 4 (R): N 114.271 114.271 120.329 -6.058 RESID 4 (R): HA 4.395 4.395 4.231 0.164 RESID 4 (R): CA 57.965 57.965 58.363 -0.398 RESID 4 (R): CB 34.422 34.422 30.228 4.194 RESID 4 (R): H 7.140 7.140 8.121 -0.981 RESID 5 (L): HA 4.407 4.407 4.092 0.315 RESID 5 (L): CA 53.759 53.759 57.328 -3.569 RESID 5 (L): CB 46.890 46.890 42.621 4.269 RESID 6 (F): N 114.237 114.237 113.903 0.334 RESID 6 (F): HA 3.979 3.979 4.468 -0.489 RESID 6 (F): C 174.252 174.252 173.532 0.720 RESID 6 (F): CA 60.052 60.052 57.281 2.772 RESID 6 (F): CB 36.777 36.777 41.442 -4.665 RESID 6 (F): H 8.414 8.414 7.592 0.822 RESID 7 (A): N 123.916 123.916 122.720 1.196 RESID 7 (A): HA 4.245 4.245 4.474 -0.229 RESID 7 (A): C 178.138 178.138 176.093 2.045 RESID 7 (A): CA 53.922 53.922 50.656 3.266 RESID 7 (A): CB 20.536 20.536 21.107 -0.571 RESID 7 (A): H 8.647 8.647 7.621 1.026 RESID 8 (N): N 118.947 118.947 120.024 -1.077 RESID 8 (N): HA 4.645 4.645 4.933 -0.288 RESID 8 (N): C 174.376 174.376 176.230 -1.854 RESID 8 (N): CA 52.054 52.054 52.334 -0.280 RESID 8 (N): CB 39.512 39.512 39.628 -0.116 RESID 8 (N): H 6.983 6.983 8.683 -1.700 RESID 9 (Q): N 114.393 114.393 122.973 -8.580 RESID 9 (Q): HA 3.589 3.589 4.082 -0.493 RESID 9 (Q): C 174.086 174.086 177.465 -3.379 RESID 9 (Q): CA 59.380 59.380 58.012 1.368 RESID 9 (Q): CB 29.569 29.569 28.851 0.718 RESID 9 (Q): H 8.315 8.315 8.631 -0.316 RESID 10 (L): N 110.452 110.452 119.040 -8.588 RESID 10 (L): HA 4.401 4.401 4.197 0.204 RESID 10 (L): C 174.539 174.539 177.975 -3.436 RESID 10 (L): CA 56.216 56.216 56.214 0.002 RESID 10 (L): CB 45.095 45.095 42.149 2.946 RESID 10 (L): H 7.719 7.719 7.891 -0.172 RESID 11 (V): N 111.103 111.103 116.627 -5.524 RESID 11 (V): HA 4.393 4.393 4.212 0.181 RESID 11 (V): C 174.454 174.454 174.092 0.362 RESID 11 (V): CA 60.138 60.138 61.787 -1.649 RESID 11 (V): CB 35.007 35.007 33.311 1.696 RESID 11 (V): H 7.717 7.717 7.538 0.179 RESID 12 (G): N 115.582 115.582 111.634 3.948 RESID 12 (G): C 174.551 174.551 173.886 0.665 RESID 12 (G): CA 44.173 44.173 45.493 -1.320 RESID 12 (G): H 8.980 8.980 8.113 0.867 RESID 13 (R): N 119.199 119.199 118.809 0.390 RESID 13 (R): HA 5.167 5.167 4.080 1.087 RESID 13 (R): CA 54.347 54.347 56.652 -2.305 RESID 13 (R): CB 33.195 33.195 28.945 4.250 RESID 13 (R): H 7.082 7.082 8.079 -0.997 RESID 14 (R): C 175.104 175.104 174.699 0.405 RESID 14 (R): CB 33.751 33.751 30.673 3.078 N HA C CA CB H RESID 3 (R): -3.979 -0.016 -4.749 -3.381 -3.323 -1.015 RESID 4 (R): -6.058 0.164 ----- -0.398 4.194 -0.981 RESID 5 (L): ----- 0.315 ----- -3.569 4.269 ----- RESID 6 (F): 0.334 -0.489 0.720 2.772 -4.665 0.822 RESID 7 (A): 1.196 -0.229 2.045 3.266 -0.571 1.026 RESID 8 (N): -1.077 -0.288 -1.854 -0.280 -0.116 -1.700 RESID 9 (Q): -8.580 -0.493 -3.379 1.368 0.718 -0.316 RESID 10 (L): -8.588 0.204 -3.436 0.002 2.946 -0.172 RESID 11 (V): -5.524 0.181 0.362 -1.649 1.696 0.179 RESID 12 (G): 3.948 ----- 0.665 -1.320 ----- 0.867 RESID 13 (R): 0.390 1.087 ----- -2.305 4.250 -0.997 RESID 14 (R): ----- ----- 0.405 ----- 3.078 ----- DATA CS_STAT_INFO N RMS: 4.758 ppm Count: 11 Average Difference: 2.579 +/- 4.194 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 13 Average Difference: -0.071 +/- 0.571 ppm DATA CS_STAT_INFO C RMS: 2.464 ppm Count: 9 Average Difference: 1.025 +/- 2.377 ppm DATA CS_STAT_INFO CA RMS: 2.131 ppm Count: 12 Average Difference: 0.481 +/- 2.168 ppm DATA CS_STAT_INFO CB RMS: 3.172 ppm Count: 12 Average Difference: -0.749 +/- 3.219 ppm DATA CS_STAT_INFO HN RMS: 0.881 ppm Count: 11 Average Difference: 0.219 +/- 0.895 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.438 0.025 RESID 2 (L): HA 4.528 4.528 4.867 -0.339 RESID 2 (L): CA 53.328 53.328 53.704 -0.376 RESID 2 (L): CB 43.051 43.051 45.237 -2.186 RESID 2 (L): H 8.393 8.393 8.285 0.108 RESID 3 (R): N 116.545 116.545 120.124 -3.579 RESID 3 (R): HA 4.476 4.476 4.471 0.005 RESID 3 (R): C 173.577 173.577 177.603 -4.026 RESID 3 (R): CA 54.496 54.496 57.581 -3.085 RESID 3 (R): CB 28.515 28.515 31.700 -3.185 RESID 3 (R): H 7.860 7.860 8.333 -0.473 RESID 4 (R): N 114.271 114.271 119.173 -4.902 RESID 4 (R): HA 4.395 4.395 4.213 0.182 RESID 4 (R): CA 57.965 57.965 57.510 0.455 RESID 4 (R): CB 34.422 34.422 30.033 4.389 RESID 4 (R): H 7.140 7.140 8.294 -1.154 RESID 5 (L): HA 4.407 4.407 4.115 0.292 RESID 5 (L): CA 53.759 53.759 57.343 -3.584 RESID 5 (L): CB 46.890 46.890 42.687 4.203 RESID 6 (F): N 114.237 114.237 114.648 -0.411 RESID 6 (F): HA 3.979 3.979 4.493 -0.514 RESID 6 (F): C 174.252 174.252 173.755 0.497 RESID 6 (F): CA 60.052 60.052 57.700 2.352 RESID 6 (F): CB 36.777 36.777 40.755 -3.978 RESID 6 (F): H 8.414 8.414 7.623 0.791 RESID 7 (A): N 123.916 123.916 127.717 -3.801 RESID 7 (A): HA 4.245 4.245 4.296 -0.051 RESID 7 (A): C 178.138 178.138 177.124 1.014 RESID 7 (A): CA 53.922 53.922 52.602 1.320 RESID 7 (A): CB 20.536 20.536 19.214 1.322 RESID 7 (A): H 8.647 8.647 8.295 0.352 RESID 8 (N): N 118.947 118.947 123.421 -4.474 RESID 8 (N): HA 4.645 4.645 4.652 -0.007 RESID 8 (N): C 174.376 174.376 176.768 -2.392 RESID 8 (N): CA 52.054 52.054 53.104 -1.050 RESID 8 (N): CB 39.512 39.512 39.381 0.131 RESID 8 (N): H 6.983 6.983 8.541 -1.558 RESID 9 (Q): N 114.393 114.393 122.272 -7.879 RESID 9 (Q): HA 3.589 3.589 4.118 -0.529 RESID 9 (Q): C 174.086 174.086 177.814 -3.728 RESID 9 (Q): CA 59.380 59.380 58.368 1.012 RESID 9 (Q): CB 29.569 29.569 28.789 0.780 RESID 9 (Q): H 8.315 8.315 8.688 -0.373 RESID 10 (L): N 110.452 110.452 119.202 -8.750 RESID 10 (L): HA 4.401 4.401 4.172 0.229 RESID 10 (L): C 174.539 174.539 178.047 -3.508 RESID 10 (L): CA 56.216 56.216 56.559 -0.343 RESID 10 (L): CB 45.095 45.095 42.031 3.064 RESID 10 (L): H 7.719 7.719 7.961 -0.242 RESID 11 (V): N 111.103 111.103 116.698 -5.595 RESID 11 (V): HA 4.393 4.393 4.204 0.189 RESID 11 (V): C 174.454 174.454 174.261 0.193 RESID 11 (V): CA 60.138 60.138 62.008 -1.870 RESID 11 (V): CB 35.007 35.007 33.413 1.595 RESID 11 (V): H 7.717 7.717 7.585 0.132 RESID 12 (G): N 115.582 115.582 111.890 3.692 RESID 12 (G): C 174.551 174.551 173.649 0.902 RESID 12 (G): CA 44.173 44.173 45.614 -1.441 RESID 12 (G): H 8.980 8.980 8.203 0.777 RESID 13 (R): N 119.199 119.199 119.605 -0.406 RESID 13 (R): HA 5.167 5.167 4.023 1.144 RESID 13 (R): CA 54.347 54.347 56.510 -2.163 RESID 13 (R): CB 33.195 33.195 27.396 5.799 RESID 13 (R): H 7.082 7.082 8.302 -1.220 RESID 14 (R): C 175.104 175.104 174.890 0.214 RESID 14 (R): CB 33.751 33.751 31.561 2.190 N HA C CA CB H RESID 3 (R): -3.579 0.005 -4.026 -3.085 -3.185 -0.473 RESID 4 (R): -4.902 0.182 ----- 0.455 4.389 -1.154 RESID 5 (L): ----- 0.292 ----- -3.584 4.203 ----- RESID 6 (F): -0.411 -0.514 0.497 2.352 -3.978 0.791 RESID 7 (A): -3.801 -0.051 1.014 1.320 1.322 0.352 RESID 8 (N): -4.474 -0.007 -2.392 -1.050 0.131 -1.558 RESID 9 (Q): -7.879 -0.529 -3.728 1.012 0.780 -0.373 RESID 10 (L): -8.750 0.229 -3.508 -0.343 3.064 -0.242 RESID 11 (V): -5.595 0.189 0.193 -1.870 1.595 0.132 RESID 12 (G): 3.692 ----- 0.902 -1.441 ----- 0.777 RESID 13 (R): -0.406 1.144 ----- -2.163 5.799 -1.220 RESID 14 (R): ----- ----- 0.214 ----- 2.190 ----- DATA CS_STAT_INFO N RMS: 4.817 ppm Count: 11 Average Difference: 3.280 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 13 Average Difference: -0.104 +/- 0.576 ppm DATA CS_STAT_INFO C RMS: 2.364 ppm Count: 9 Average Difference: 1.204 +/- 2.158 ppm DATA CS_STAT_INFO CA RMS: 1.881 ppm Count: 12 Average Difference: 0.731 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 3.168 ppm Count: 12 Average Difference: -1.177 +/- 3.072 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 11 Average Difference: 0.260 +/- 0.794 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 117.597 0.866 RESID 2 (L): HA 4.528 4.528 4.915 -0.387 RESID 2 (L): CA 53.328 53.328 54.055 -0.727 RESID 2 (L): CB 43.051 43.051 45.944 -2.893 RESID 2 (L): H 8.393 8.393 8.315 0.078 RESID 3 (R): N 116.545 116.545 121.826 -5.281 RESID 3 (R): HA 4.476 4.476 4.481 -0.005 RESID 3 (R): C 173.577 173.577 178.221 -4.644 RESID 3 (R): CA 54.496 54.496 57.608 -3.112 RESID 3 (R): CB 28.515 28.515 31.299 -2.784 RESID 3 (R): H 7.860 7.860 8.489 -0.629 RESID 4 (R): N 114.271 114.271 118.655 -4.384 RESID 4 (R): HA 4.395 4.395 4.318 0.077 RESID 4 (R): CA 57.965 57.965 57.763 0.202 RESID 4 (R): CB 34.422 34.422 30.542 3.880 RESID 4 (R): H 7.140 7.140 8.286 -1.146 RESID 5 (L): HA 4.407 4.407 4.295 0.112 RESID 5 (L): CA 53.759 53.759 54.228 -0.469 RESID 5 (L): CB 46.890 46.890 41.030 5.860 RESID 6 (F): N 114.237 114.237 119.488 -5.251 RESID 6 (F): HA 3.979 3.979 4.166 -0.187 RESID 6 (F): C 174.252 174.252 174.984 -0.732 RESID 6 (F): CA 60.052 60.052 57.867 2.185 RESID 6 (F): CB 36.777 36.777 39.630 -2.853 RESID 6 (F): H 8.414 8.414 7.651 0.763 RESID 7 (A): N 123.916 123.916 127.503 -3.587 RESID 7 (A): HA 4.245 4.245 4.452 -0.207 RESID 7 (A): C 178.138 178.138 176.652 1.486 RESID 7 (A): CA 53.922 53.922 52.255 1.667 RESID 7 (A): CB 20.536 20.536 19.844 0.692 RESID 7 (A): H 8.647 8.647 8.067 0.580 RESID 8 (N): N 118.947 118.947 116.954 1.993 RESID 8 (N): HA 4.645 4.645 4.922 -0.277 RESID 8 (N): C 174.376 174.376 176.448 -2.072 RESID 8 (N): CA 52.054 52.054 52.421 -0.367 RESID 8 (N): CB 39.512 39.512 40.523 -1.011 RESID 8 (N): H 6.983 6.983 8.584 -1.601 RESID 9 (Q): N 114.393 114.393 122.377 -7.984 RESID 9 (Q): HA 3.589 3.589 4.103 -0.514 RESID 9 (Q): C 174.086 174.086 177.486 -3.400 RESID 9 (Q): CA 59.380 59.380 58.116 1.264 RESID 9 (Q): CB 29.569 29.569 28.828 0.742 RESID 9 (Q): H 8.315 8.315 8.619 -0.304 RESID 10 (L): N 110.452 110.452 119.033 -8.581 RESID 10 (L): HA 4.401 4.401 4.211 0.190 RESID 10 (L): C 174.539 174.539 177.920 -3.381 RESID 10 (L): CA 56.216 56.216 56.136 0.080 RESID 10 (L): CB 45.095 45.095 42.184 2.911 RESID 10 (L): H 7.719 7.719 7.869 -0.150 RESID 11 (V): N 111.103 111.103 117.142 -6.039 RESID 11 (V): HA 4.393 4.393 4.215 0.178 RESID 11 (V): C 174.454 174.454 174.158 0.296 RESID 11 (V): CA 60.138 60.138 62.003 -1.865 RESID 11 (V): CB 35.007 35.007 33.297 1.710 RESID 11 (V): H 7.717 7.717 7.540 0.177 RESID 12 (G): N 115.582 115.582 111.592 3.990 RESID 12 (G): C 174.551 174.551 174.032 0.519 RESID 12 (G): CA 44.173 44.173 45.659 -1.486 RESID 12 (G): H 8.980 8.980 8.323 0.657 RESID 13 (R): N 119.199 119.199 120.536 -1.337 RESID 13 (R): HA 5.167 5.167 4.121 1.046 RESID 13 (R): CA 54.347 54.347 56.833 -2.486 RESID 13 (R): CB 33.195 33.195 28.215 4.980 RESID 13 (R): H 7.082 7.082 8.292 -1.210 RESID 14 (R): C 175.104 175.104 174.548 0.556 RESID 14 (R): CB 33.751 33.751 31.465 2.285 N HA C CA CB H RESID 3 (R): -5.281 -0.005 -4.644 -3.112 -2.784 -0.629 RESID 4 (R): -4.384 0.077 ----- 0.202 3.880 -1.146 RESID 5 (L): ----- 0.112 ----- -0.469 5.860 ----- RESID 6 (F): -5.251 -0.187 -0.732 2.185 -2.853 0.763 RESID 7 (A): -3.587 -0.207 1.486 1.667 0.692 0.580 RESID 8 (N): 1.993 -0.277 -2.072 -0.367 -1.011 -1.601 RESID 9 (Q): -7.984 -0.514 -3.400 1.264 0.742 -0.304 RESID 10 (L): -8.581 0.190 -3.381 0.080 2.911 -0.150 RESID 11 (V): -6.039 0.178 0.296 -1.865 1.710 0.177 RESID 12 (G): 3.990 ----- 0.519 -1.486 ----- 0.657 RESID 13 (R): -1.337 1.046 ----- -2.486 4.980 -1.210 RESID 14 (R): ----- ----- 0.556 ----- 2.285 ----- DATA CS_STAT_INFO N RMS: 5.080 ppm Count: 11 Average Difference: 3.236 +/- 4.107 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 13 Average Difference: -0.047 +/- 0.545 ppm DATA CS_STAT_INFO C RMS: 2.410 ppm Count: 9 Average Difference: 1.264 +/- 2.176 ppm DATA CS_STAT_INFO CA RMS: 1.623 ppm Count: 12 Average Difference: 0.426 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 12 Average Difference: -1.127 +/- 3.043 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 11 Average Difference: 0.253 +/- 0.808 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 119.544 -1.081 RESID 2 (L): HA 4.528 4.528 4.836 -0.308 RESID 2 (L): CA 53.328 53.328 54.154 -0.826 RESID 2 (L): CB 43.051 43.051 44.191 -1.140 RESID 2 (L): H 8.393 8.393 8.496 -0.103 RESID 3 (R): N 116.545 116.545 120.546 -4.001 RESID 3 (R): HA 4.476 4.476 4.321 0.155 RESID 3 (R): C 173.577 173.577 177.560 -3.983 RESID 3 (R): CA 54.496 54.496 58.419 -3.923 RESID 3 (R): CB 28.515 28.515 30.940 -2.425 RESID 3 (R): H 7.860 7.860 8.240 -0.380 RESID 4 (R): N 114.271 114.271 117.481 -3.210 RESID 4 (R): HA 4.395 4.395 4.272 0.123 RESID 4 (R): CA 57.965 57.965 57.737 0.228 RESID 4 (R): CB 34.422 34.422 30.746 3.676 RESID 4 (R): H 7.140 7.140 7.797 -0.657 RESID 5 (L): HA 4.407 4.407 4.114 0.293 RESID 5 (L): CA 53.759 53.759 57.666 -3.907 RESID 5 (L): CB 46.890 46.890 42.721 4.169 RESID 6 (F): N 114.237 114.237 114.687 -0.450 RESID 6 (F): HA 3.979 3.979 4.535 -0.556 RESID 6 (F): C 174.252 174.252 173.667 0.585 RESID 6 (F): CA 60.052 60.052 57.360 2.692 RESID 6 (F): CB 36.777 36.777 40.630 -3.853 RESID 6 (F): H 8.414 8.414 7.644 0.770 RESID 7 (A): N 123.916 123.916 127.464 -3.548 RESID 7 (A): HA 4.245 4.245 4.906 -0.661 RESID 7 (A): C 178.138 178.138 176.727 1.411 RESID 7 (A): CA 53.922 53.922 51.550 2.372 RESID 7 (A): CB 20.536 20.536 20.031 0.505 RESID 7 (A): H 8.647 8.647 8.218 0.429 RESID 8 (N): N 118.947 118.947 118.818 0.129 RESID 8 (N): HA 4.645 4.645 4.877 -0.232 RESID 8 (N): C 174.376 174.376 175.491 -1.115 RESID 8 (N): CA 52.054 52.054 52.241 -0.187 RESID 8 (N): CB 39.512 39.512 40.505 -0.994 RESID 8 (N): H 6.983 6.983 8.610 -1.627 RESID 9 (Q): N 114.393 114.393 122.947 -8.554 RESID 9 (Q): HA 3.589 3.589 4.076 -0.487 RESID 9 (Q): C 174.086 174.086 177.734 -3.648 RESID 9 (Q): CA 59.380 59.380 57.794 1.586 RESID 9 (Q): CB 29.569 29.569 28.819 0.750 RESID 9 (Q): H 8.315 8.315 8.561 -0.246 RESID 10 (L): N 110.452 110.452 119.193 -8.741 RESID 10 (L): HA 4.401 4.401 4.161 0.240 RESID 10 (L): C 174.539 174.539 178.021 -3.482 RESID 10 (L): CA 56.216 56.216 56.391 -0.174 RESID 10 (L): CB 45.095 45.095 42.061 3.034 RESID 10 (L): H 7.719 7.719 7.891 -0.172 RESID 11 (V): N 111.103 111.103 117.175 -6.072 RESID 11 (V): HA 4.393 4.393 4.263 0.130 RESID 11 (V): C 174.454 174.454 174.086 0.368 RESID 11 (V): CA 60.138 60.138 61.479 -1.341 RESID 11 (V): CB 35.007 35.007 33.474 1.533 RESID 11 (V): H 7.717 7.717 7.544 0.173 RESID 12 (G): N 115.582 115.582 110.994 4.588 RESID 12 (G): C 174.551 174.551 173.384 1.167 RESID 12 (G): CA 44.173 44.173 45.395 -1.222 RESID 12 (G): H 8.980 8.980 8.174 0.806 RESID 13 (R): N 119.199 119.199 118.631 0.568 RESID 13 (R): HA 5.167 5.167 4.187 0.980 RESID 13 (R): CA 54.347 54.347 56.422 -2.075 RESID 13 (R): CB 33.195 33.195 27.977 5.218 RESID 13 (R): H 7.082 7.082 8.203 -1.121 RESID 14 (R): C 175.104 175.104 175.336 -0.232 RESID 14 (R): CB 33.751 33.751 31.969 1.782 N HA C CA CB H RESID 3 (R): -4.001 0.155 -3.983 -3.923 -2.425 -0.380 RESID 4 (R): -3.210 0.123 ----- 0.228 3.676 -0.657 RESID 5 (L): ----- 0.293 ----- -3.907 4.169 ----- RESID 6 (F): -0.450 -0.556 0.585 2.692 -3.853 0.770 RESID 7 (A): -3.548 -0.661 1.411 2.372 0.505 0.429 RESID 8 (N): 0.129 -0.232 -1.115 -0.187 -0.994 -1.627 RESID 9 (Q): -8.554 -0.487 -3.648 1.586 0.750 -0.246 RESID 10 (L): -8.741 0.240 -3.482 -0.174 3.034 -0.172 RESID 11 (V): -6.072 0.130 0.368 -1.341 1.533 0.173 RESID 12 (G): 4.588 ----- 1.167 -1.222 ----- 0.806 RESID 13 (R): 0.568 0.980 ----- -2.075 5.218 -1.121 RESID 14 (R): ----- ----- -0.232 ----- 1.782 ----- DATA CS_STAT_INFO N RMS: 4.749 ppm Count: 11 Average Difference: 2.761 +/- 4.053 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 13 Average Difference: -0.024 +/- 0.588 ppm DATA CS_STAT_INFO C RMS: 2.271 ppm Count: 9 Average Difference: 0.992 +/- 2.167 ppm DATA CS_STAT_INFO CA RMS: 2.130 ppm Count: 12 Average Difference: 0.565 +/- 2.145 ppm DATA CS_STAT_INFO CB RMS: 2.839 ppm Count: 12 Average Difference: -1.021 +/- 2.766 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 11 Average Difference: 0.194 +/- 0.750 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 117.572 0.891 RESID 2 (L): HA 4.528 4.528 5.020 -0.492 RESID 2 (L): CA 53.328 53.328 54.184 -0.856 RESID 2 (L): CB 43.051 43.051 46.152 -3.101 RESID 2 (L): H 8.393 8.393 8.268 0.125 RESID 3 (R): N 116.545 116.545 120.358 -3.813 RESID 3 (R): HA 4.476 4.476 4.451 0.025 RESID 3 (R): C 173.577 173.577 177.211 -3.634 RESID 3 (R): CA 54.496 54.496 56.965 -2.469 RESID 3 (R): CB 28.515 28.515 31.708 -3.193 RESID 3 (R): H 7.860 7.860 8.104 -0.244 RESID 4 (R): N 114.271 114.271 119.577 -5.306 RESID 4 (R): HA 4.395 4.395 4.157 0.238 RESID 4 (R): CA 57.965 57.965 58.296 -0.331 RESID 4 (R): CB 34.422 34.422 30.004 4.418 RESID 4 (R): H 7.140 7.140 7.891 -0.751 RESID 5 (L): HA 4.407 4.407 4.101 0.306 RESID 5 (L): CA 53.759 53.759 57.544 -3.785 RESID 5 (L): CB 46.890 46.890 42.388 4.502 RESID 6 (F): N 114.237 114.237 113.911 0.326 RESID 6 (F): HA 3.979 3.979 4.505 -0.526 RESID 6 (F): C 174.252 174.252 173.748 0.504 RESID 6 (F): CA 60.052 60.052 57.285 2.767 RESID 6 (F): CB 36.777 36.777 41.234 -4.457 RESID 6 (F): H 8.414 8.414 7.612 0.802 RESID 7 (A): N 123.916 123.916 124.287 -0.371 RESID 7 (A): HA 4.245 4.245 4.558 -0.313 RESID 7 (A): C 178.138 178.138 176.139 1.999 RESID 7 (A): CA 53.922 53.922 50.234 3.688 RESID 7 (A): CB 20.536 20.536 20.070 0.466 RESID 7 (A): H 8.647 8.647 7.326 1.321 RESID 8 (N): N 118.947 118.947 123.161 -4.214 RESID 8 (N): HA 4.645 4.645 4.575 0.070 RESID 8 (N): C 174.376 174.376 176.416 -2.040 RESID 8 (N): CA 52.054 52.054 53.362 -1.308 RESID 8 (N): CB 39.512 39.512 39.194 0.318 RESID 8 (N): H 6.983 6.983 8.653 -1.670 RESID 9 (Q): N 114.393 114.393 121.876 -7.483 RESID 9 (Q): HA 3.589 3.589 4.100 -0.511 RESID 9 (Q): C 174.086 174.086 177.489 -3.403 RESID 9 (Q): CA 59.380 59.380 58.109 1.271 RESID 9 (Q): CB 29.569 29.569 28.946 0.623 RESID 9 (Q): H 8.315 8.315 8.665 -0.350 RESID 10 (L): N 110.452 110.452 119.174 -8.722 RESID 10 (L): HA 4.401 4.401 4.183 0.218 RESID 10 (L): C 174.539 174.539 178.030 -3.491 RESID 10 (L): CA 56.216 56.216 56.418 -0.202 RESID 10 (L): CB 45.095 45.095 42.083 3.012 RESID 10 (L): H 7.719 7.719 7.943 -0.224 RESID 11 (V): N 111.103 111.103 116.695 -5.592 RESID 11 (V): HA 4.393 4.393 4.239 0.154 RESID 11 (V): C 174.454 174.454 174.142 0.312 RESID 11 (V): CA 60.138 60.138 61.735 -1.597 RESID 11 (V): CB 35.007 35.007 33.343 1.664 RESID 11 (V): H 7.717 7.717 7.557 0.160 RESID 12 (G): N 115.582 115.582 110.939 4.643 RESID 12 (G): C 174.551 174.551 174.039 0.512 RESID 12 (G): CA 44.173 44.173 45.691 -1.518 RESID 12 (G): H 8.980 8.980 8.244 0.736 RESID 13 (R): N 119.199 119.199 119.573 -0.374 RESID 13 (R): HA 5.167 5.167 4.134 1.033 RESID 13 (R): CA 54.347 54.347 56.819 -2.472 RESID 13 (R): CB 33.195 33.195 28.219 4.976 RESID 13 (R): H 7.082 7.082 8.276 -1.194 RESID 14 (R): C 175.104 175.104 174.253 0.851 RESID 14 (R): CB 33.751 33.751 30.480 3.271 N HA C CA CB H RESID 3 (R): -3.813 0.025 -3.634 -2.469 -3.193 -0.244 RESID 4 (R): -5.306 0.238 ----- -0.331 4.418 -0.751 RESID 5 (L): ----- 0.306 ----- -3.785 4.502 ----- RESID 6 (F): 0.326 -0.526 0.504 2.767 -4.457 0.802 RESID 7 (A): -0.371 -0.313 1.999 3.688 0.466 1.321 RESID 8 (N): -4.214 0.070 -2.040 -1.308 0.318 -1.670 RESID 9 (Q): -7.483 -0.511 -3.403 1.271 0.623 -0.350 RESID 10 (L): -8.722 0.218 -3.491 -0.202 3.012 -0.224 RESID 11 (V): -5.592 0.154 0.312 -1.597 1.664 0.160 RESID 12 (G): 4.643 ----- 0.512 -1.518 ----- 0.736 RESID 13 (R): -0.374 1.033 ----- -2.472 4.976 -1.194 RESID 14 (R): ----- ----- 0.851 ----- 3.271 ----- DATA CS_STAT_INFO N RMS: 4.734 ppm Count: 11 Average Difference: 2.729 +/- 4.057 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 13 Average Difference: -0.069 +/- 0.579 ppm DATA CS_STAT_INFO C RMS: 2.272 ppm Count: 9 Average Difference: 0.932 +/- 2.198 ppm DATA CS_STAT_INFO CA RMS: 2.177 ppm Count: 12 Average Difference: 0.568 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 3.259 ppm Count: 12 Average Difference: -1.042 +/- 3.226 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 11 Average Difference: 0.117 +/- 0.885 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 120.149 -1.686 RESID 2 (L): HA 4.528 4.528 4.777 -0.249 RESID 2 (L): CA 53.328 53.328 55.202 -1.874 RESID 2 (L): CB 43.051 43.051 43.142 -0.091 RESID 2 (L): H 8.393 8.393 8.246 0.147 RESID 3 (R): N 116.545 116.545 119.795 -3.250 RESID 3 (R): HA 4.476 4.476 4.468 0.008 RESID 3 (R): C 173.577 173.577 177.487 -3.910 RESID 3 (R): CA 54.496 54.496 56.960 -2.464 RESID 3 (R): CB 28.515 28.515 31.403 -2.888 RESID 3 (R): H 7.860 7.860 8.146 -0.286 RESID 4 (R): N 114.271 114.271 119.583 -5.312 RESID 4 (R): HA 4.395 4.395 4.202 0.193 RESID 4 (R): CA 57.965 57.965 57.926 0.039 RESID 4 (R): CB 34.422 34.422 30.006 4.416 RESID 4 (R): H 7.140 7.140 7.852 -0.712 RESID 5 (L): HA 4.407 4.407 4.096 0.311 RESID 5 (L): CA 53.759 53.759 57.050 -3.291 RESID 5 (L): CB 46.890 46.890 42.407 4.483 RESID 6 (F): N 114.237 114.237 113.694 0.543 RESID 6 (F): HA 3.979 3.979 4.460 -0.481 RESID 6 (F): C 174.252 174.252 172.963 1.289 RESID 6 (F): CA 60.052 60.052 57.206 2.846 RESID 6 (F): CB 36.777 36.777 41.636 -4.859 RESID 6 (F): H 8.414 8.414 7.542 0.872 RESID 7 (A): N 123.916 123.916 121.905 2.011 RESID 7 (A): HA 4.245 4.245 4.787 -0.542 RESID 7 (A): C 178.138 178.138 175.876 2.262 RESID 7 (A): CA 53.922 53.922 50.490 3.432 RESID 7 (A): CB 20.536 20.536 21.387 -0.852 RESID 7 (A): H 8.647 8.647 7.378 1.269 RESID 8 (N): N 118.947 118.947 119.343 -0.396 RESID 8 (N): HA 4.645 4.645 4.969 -0.324 RESID 8 (N): C 174.376 174.376 175.995 -1.619 RESID 8 (N): CA 52.054 52.054 52.387 -0.333 RESID 8 (N): CB 39.512 39.512 39.870 -0.358 RESID 8 (N): H 6.983 6.983 8.690 -1.707 RESID 9 (Q): N 114.393 114.393 123.228 -8.835 RESID 9 (Q): HA 3.589 3.589 4.100 -0.511 RESID 9 (Q): C 174.086 174.086 177.638 -3.552 RESID 9 (Q): CA 59.380 59.380 57.912 1.468 RESID 9 (Q): CB 29.569 29.569 28.842 0.727 RESID 9 (Q): H 8.315 8.315 8.616 -0.301 RESID 10 (L): N 110.452 110.452 119.193 -8.741 RESID 10 (L): HA 4.401 4.401 4.186 0.215 RESID 10 (L): C 174.539 174.539 178.056 -3.517 RESID 10 (L): CA 56.216 56.216 56.327 -0.111 RESID 10 (L): CB 45.095 45.095 42.092 3.003 RESID 10 (L): H 7.719 7.719 7.926 -0.207 RESID 11 (V): N 111.103 111.103 117.047 -5.944 RESID 11 (V): HA 4.393 4.393 4.261 0.132 RESID 11 (V): C 174.454 174.454 174.117 0.337 RESID 11 (V): CA 60.138 60.138 61.612 -1.474 RESID 11 (V): CB 35.007 35.007 33.473 1.534 RESID 11 (V): H 7.717 7.717 7.562 0.155 RESID 12 (G): N 115.582 115.582 110.825 4.757 RESID 12 (G): C 174.551 174.551 173.422 1.129 RESID 12 (G): CA 44.173 44.173 45.462 -1.289 RESID 12 (G): H 8.980 8.980 8.143 0.837 RESID 13 (R): N 119.199 119.199 119.851 -0.652 RESID 13 (R): HA 5.167 5.167 4.042 1.125 RESID 13 (R): CA 54.347 54.347 56.753 -2.406 RESID 13 (R): CB 33.195 33.195 27.004 6.191 RESID 13 (R): H 7.082 7.082 8.192 -1.110 RESID 14 (R): C 175.104 175.104 175.563 -0.459 RESID 14 (R): CB 33.751 33.751 31.779 1.972 N HA C CA CB H RESID 3 (R): -3.250 0.008 -3.910 -2.464 -2.888 -0.286 RESID 4 (R): -5.312 0.193 ----- 0.039 4.416 -0.712 RESID 5 (L): ----- 0.311 ----- -3.291 4.483 ----- RESID 6 (F): 0.543 -0.481 1.289 2.846 -4.859 0.872 RESID 7 (A): 2.011 -0.542 2.262 3.432 -0.852 1.269 RESID 8 (N): -0.396 -0.324 -1.619 -0.333 -0.358 -1.707 RESID 9 (Q): -8.835 -0.511 -3.552 1.468 0.727 -0.301 RESID 10 (L): -8.741 0.215 -3.517 -0.111 3.003 -0.207 RESID 11 (V): -5.944 0.132 0.337 -1.474 1.534 0.155 RESID 12 (G): 4.757 ----- 1.129 -1.289 ----- 0.837 RESID 13 (R): -0.652 1.125 ----- -2.406 6.191 -1.110 RESID 14 (R): ----- ----- -0.459 ----- 1.972 ----- DATA CS_STAT_INFO N RMS: 4.852 ppm Count: 11 Average Difference: 2.500 +/- 4.361 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 13 Average Difference: -0.037 +/- 0.595 ppm DATA CS_STAT_INFO C RMS: 2.387 ppm Count: 9 Average Difference: 0.893 +/- 2.348 ppm DATA CS_STAT_INFO CA RMS: 2.085 ppm Count: 12 Average Difference: 0.455 +/- 2.126 ppm DATA CS_STAT_INFO CB RMS: 3.247 ppm Count: 12 Average Difference: -1.106 +/- 3.189 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 11 Average Difference: 0.095 +/- 0.888 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.108 0.355 RESID 2 (L): HA 4.528 4.528 5.119 -0.591 RESID 2 (L): CA 53.328 53.328 53.234 0.094 RESID 2 (L): CB 43.051 43.051 46.048 -2.997 RESID 2 (L): H 8.393 8.393 7.879 0.514 RESID 3 (R): N 116.545 116.545 119.848 -3.303 RESID 3 (R): HA 4.476 4.476 4.448 0.028 RESID 3 (R): C 173.577 173.577 178.065 -4.488 RESID 3 (R): CA 54.496 54.496 57.200 -2.704 RESID 3 (R): CB 28.515 28.515 32.027 -3.512 RESID 3 (R): H 7.860 7.860 8.166 -0.306 RESID 4 (R): N 114.271 114.271 120.414 -6.143 RESID 4 (R): HA 4.395 4.395 4.118 0.277 RESID 4 (R): CA 57.965 57.965 58.741 -0.776 RESID 4 (R): CB 34.422 34.422 30.068 4.354 RESID 4 (R): H 7.140 7.140 8.067 -0.927 RESID 5 (L): HA 4.407 4.407 4.083 0.324 RESID 5 (L): CA 53.759 53.759 57.094 -3.335 RESID 5 (L): CB 46.890 46.890 42.502 4.388 RESID 6 (F): N 114.237 114.237 113.803 0.434 RESID 6 (F): HA 3.979 3.979 4.511 -0.531 RESID 6 (F): C 174.252 174.252 173.608 0.644 RESID 6 (F): CA 60.052 60.052 57.425 2.627 RESID 6 (F): CB 36.777 36.777 41.206 -4.429 RESID 6 (F): H 8.414 8.414 7.586 0.828 RESID 7 (A): N 123.916 123.916 123.716 0.200 RESID 7 (A): HA 4.245 4.245 4.643 -0.398 RESID 7 (A): C 178.138 178.138 175.886 2.252 RESID 7 (A): CA 53.922 53.922 50.353 3.569 RESID 7 (A): CB 20.536 20.536 21.189 -0.653 RESID 7 (A): H 8.647 8.647 7.454 1.193 RESID 8 (N): N 118.947 118.947 121.344 -2.397 RESID 8 (N): HA 4.645 4.645 4.871 -0.226 RESID 8 (N): C 174.376 174.376 176.113 -1.737 RESID 8 (N): CA 52.054 52.054 52.755 -0.701 RESID 8 (N): CB 39.512 39.512 39.374 0.138 RESID 8 (N): H 6.983 6.983 8.694 -1.711 RESID 9 (Q): N 114.393 114.393 123.213 -8.820 RESID 9 (Q): HA 3.589 3.589 4.112 -0.523 RESID 9 (Q): C 174.086 174.086 177.706 -3.620 RESID 9 (Q): CA 59.380 59.380 57.854 1.526 RESID 9 (Q): CB 29.569 29.569 28.818 0.751 RESID 9 (Q): H 8.315 8.315 8.588 -0.273 RESID 10 (L): N 110.452 110.452 119.254 -8.802 RESID 10 (L): HA 4.401 4.401 4.172 0.229 RESID 10 (L): C 174.539 174.539 178.104 -3.565 RESID 10 (L): CA 56.216 56.216 56.424 -0.208 RESID 10 (L): CB 45.095 45.095 42.048 3.047 RESID 10 (L): H 7.719 7.719 7.959 -0.240 RESID 11 (V): N 111.103 111.103 117.180 -6.077 RESID 11 (V): HA 4.393 4.393 4.271 0.122 RESID 11 (V): C 174.454 174.454 174.117 0.337 RESID 11 (V): CA 60.138 60.138 61.394 -1.256 RESID 11 (V): CB 35.007 35.007 33.647 1.360 RESID 11 (V): H 7.717 7.717 7.593 0.124 RESID 12 (G): N 115.582 115.582 110.495 5.087 RESID 12 (G): C 174.551 174.551 173.677 0.874 RESID 12 (G): CA 44.173 44.173 45.190 -1.016 RESID 12 (G): H 8.980 8.980 8.077 0.903 RESID 13 (R): N 119.199 119.199 118.077 1.122 RESID 13 (R): HA 5.167 5.167 4.051 1.116 RESID 13 (R): CA 54.347 54.347 56.507 -2.160 RESID 13 (R): CB 33.195 33.195 27.479 5.716 RESID 13 (R): H 7.082 7.082 8.173 -1.091 RESID 14 (R): C 175.104 175.104 174.853 0.251 RESID 14 (R): CB 33.751 33.751 31.083 2.668 N HA C CA CB H RESID 3 (R): -3.303 0.028 -4.488 -2.704 -3.512 -0.306 RESID 4 (R): -6.143 0.277 ----- -0.776 4.354 -0.927 RESID 5 (L): ----- 0.324 ----- -3.335 4.388 ----- RESID 6 (F): 0.434 -0.531 0.644 2.627 -4.429 0.828 RESID 7 (A): 0.200 -0.398 2.252 3.569 -0.653 1.193 RESID 8 (N): -2.397 -0.226 -1.737 -0.701 0.138 -1.711 RESID 9 (Q): -8.820 -0.523 -3.620 1.526 0.751 -0.273 RESID 10 (L): -8.802 0.229 -3.565 -0.208 3.047 -0.240 RESID 11 (V): -6.077 0.122 0.337 -1.256 1.360 0.124 RESID 12 (G): 5.087 ----- 0.874 -1.016 ----- 0.903 RESID 13 (R): 1.122 1.116 ----- -2.160 5.716 -1.091 RESID 14 (R): ----- ----- 0.251 ----- 2.668 ----- DATA CS_STAT_INFO N RMS: 4.992 ppm Count: 11 Average Difference: 2.577 +/- 4.484 ppm DATA CS_STAT_INFO HA RMS: 0.588 ppm Count: 13 Average Difference: -0.037 +/- 0.611 ppm DATA CS_STAT_INFO C RMS: 2.481 ppm Count: 9 Average Difference: 1.006 +/- 2.406 ppm DATA CS_STAT_INFO CA RMS: 2.017 ppm Count: 12 Average Difference: 0.362 +/- 2.072 ppm DATA CS_STAT_INFO CB RMS: 3.305 ppm Count: 12 Average Difference: -0.902 +/- 3.321 ppm DATA CS_STAT_INFO HN RMS: 0.874 ppm Count: 11 Average Difference: 0.090 +/- 0.912 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 117.499 0.964 RESID 2 (L): HA 4.528 4.528 5.247 -0.719 RESID 2 (L): CA 53.328 53.328 54.047 -0.719 RESID 2 (L): CB 43.051 43.051 46.044 -2.993 RESID 2 (L): H 8.393 8.393 8.258 0.135 RESID 3 (R): N 116.545 116.545 120.072 -3.527 RESID 3 (R): HA 4.476 4.476 4.547 -0.071 RESID 3 (R): C 173.577 173.577 177.039 -3.462 RESID 3 (R): CA 54.496 54.496 56.922 -2.426 RESID 3 (R): CB 28.515 28.515 32.047 -3.532 RESID 3 (R): H 7.860 7.860 8.168 -0.308 RESID 4 (R): N 114.271 114.271 120.215 -5.944 RESID 4 (R): HA 4.395 4.395 4.135 0.260 RESID 4 (R): CA 57.965 57.965 58.067 -0.102 RESID 4 (R): CB 34.422 34.422 29.834 4.588 RESID 4 (R): H 7.140 7.140 7.846 -0.706 RESID 5 (L): HA 4.407 4.407 3.951 0.456 RESID 5 (L): CA 53.759 53.759 57.075 -3.316 RESID 5 (L): CB 46.890 46.890 42.297 4.593 RESID 6 (F): N 114.237 114.237 113.467 0.770 RESID 6 (F): HA 3.979 3.979 4.491 -0.512 RESID 6 (F): C 174.252 174.252 173.720 0.532 RESID 6 (F): CA 60.052 60.052 57.106 2.946 RESID 6 (F): CB 36.777 36.777 41.840 -5.063 RESID 6 (F): H 8.414 8.414 7.492 0.922 RESID 7 (A): N 123.916 123.916 122.710 1.206 RESID 7 (A): HA 4.245 4.245 4.787 -0.542 RESID 7 (A): C 178.138 178.138 176.219 1.919 RESID 7 (A): CA 53.922 53.922 50.670 3.252 RESID 7 (A): CB 20.536 20.536 21.578 -1.042 RESID 7 (A): H 8.647 8.647 8.529 0.118 RESID 8 (N): N 118.947 118.947 120.445 -1.498 RESID 8 (N): HA 4.645 4.645 4.891 -0.246 RESID 8 (N): C 174.376 174.376 176.274 -1.898 RESID 8 (N): CA 52.054 52.054 52.493 -0.439 RESID 8 (N): CB 39.512 39.512 39.562 -0.050 RESID 8 (N): H 6.983 6.983 8.695 -1.712 RESID 9 (Q): N 114.393 114.393 123.219 -8.826 RESID 9 (Q): HA 3.589 3.589 4.104 -0.515 RESID 9 (Q): C 174.086 174.086 177.614 -3.528 RESID 9 (Q): CA 59.380 59.380 57.897 1.483 RESID 9 (Q): CB 29.569 29.569 28.811 0.758 RESID 9 (Q): H 8.315 8.315 8.564 -0.249 RESID 10 (L): N 110.452 110.452 119.219 -8.767 RESID 10 (L): HA 4.401 4.401 4.173 0.228 RESID 10 (L): C 174.539 174.539 178.039 -3.500 RESID 10 (L): CA 56.216 56.216 56.375 -0.159 RESID 10 (L): CB 45.095 45.095 42.071 3.024 RESID 10 (L): H 7.719 7.719 7.936 -0.217 RESID 11 (V): N 111.103 111.103 116.446 -5.343 RESID 11 (V): HA 4.393 4.393 4.222 0.171 RESID 11 (V): C 174.454 174.454 174.155 0.299 RESID 11 (V): CA 60.138 60.138 61.779 -1.641 RESID 11 (V): CB 35.007 35.007 33.282 1.724 RESID 11 (V): H 7.717 7.717 7.539 0.178 RESID 12 (G): N 115.582 115.582 110.812 4.770 RESID 12 (G): C 174.551 174.551 173.712 0.839 RESID 12 (G): CA 44.173 44.173 45.474 -1.300 RESID 12 (G): H 8.980 8.980 8.235 0.745 RESID 13 (R): N 119.199 119.199 119.101 0.098 RESID 13 (R): HA 5.167 5.167 4.143 1.024 RESID 13 (R): CA 54.347 54.347 56.665 -2.318 RESID 13 (R): CB 33.195 33.195 27.311 5.884 RESID 13 (R): H 7.082 7.082 8.136 -1.054 RESID 14 (R): C 175.104 175.104 175.709 -0.605 RESID 14 (R): CB 33.751 33.751 31.662 2.089 N HA C CA CB H RESID 3 (R): -3.527 -0.071 -3.462 -2.426 -3.532 -0.308 RESID 4 (R): -5.944 0.260 ----- -0.102 4.588 -0.706 RESID 5 (L): ----- 0.456 ----- -3.316 4.593 ----- RESID 6 (F): 0.770 -0.512 0.532 2.946 -5.063 0.922 RESID 7 (A): 1.206 -0.542 1.919 3.252 -1.042 0.118 RESID 8 (N): -1.498 -0.246 -1.898 -0.439 -0.050 -1.712 RESID 9 (Q): -8.826 -0.515 -3.528 1.483 0.758 -0.249 RESID 10 (L): -8.767 0.228 -3.500 -0.159 3.024 -0.217 RESID 11 (V): -5.343 0.171 0.299 -1.641 1.724 0.178 RESID 12 (G): 4.770 ----- 0.839 -1.300 ----- 0.745 RESID 13 (R): 0.098 1.024 ----- -2.318 5.884 -1.054 RESID 14 (R): ----- ----- -0.605 ----- 2.089 ----- DATA CS_STAT_INFO N RMS: 4.853 ppm Count: 11 Average Difference: 2.372 +/- 4.440 ppm DATA CS_STAT_INFO HA RMS: 0.602 ppm Count: 13 Average Difference: -0.018 +/- 0.626 ppm DATA CS_STAT_INFO C RMS: 2.246 ppm Count: 9 Average Difference: 1.045 +/- 2.109 ppm DATA CS_STAT_INFO CA RMS: 2.017 ppm Count: 12 Average Difference: 0.395 +/- 2.066 ppm DATA CS_STAT_INFO CB RMS: 3.440 ppm Count: 12 Average Difference: -0.832 +/- 3.486 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 11 Average Difference: 0.195 +/- 0.761 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 119.359 -0.896 RESID 2 (L): HA 4.528 4.528 4.666 -0.138 RESID 2 (L): CA 53.328 53.328 54.538 -1.210 RESID 2 (L): CB 43.051 43.051 43.794 -0.743 RESID 2 (L): H 8.393 8.393 8.062 0.331 RESID 3 (R): N 116.545 116.545 120.101 -3.556 RESID 3 (R): HA 4.476 4.476 4.454 0.022 RESID 3 (R): C 173.577 173.577 177.401 -3.824 RESID 3 (R): CA 54.496 54.496 57.720 -3.224 RESID 3 (R): CB 28.515 28.515 31.177 -2.662 RESID 3 (R): H 7.860 7.860 7.935 -0.075 RESID 4 (R): N 114.271 114.271 118.530 -4.259 RESID 4 (R): HA 4.395 4.395 4.194 0.201 RESID 4 (R): CA 57.965 57.965 57.969 -0.004 RESID 4 (R): CB 34.422 34.422 29.959 4.463 RESID 4 (R): H 7.140 7.140 7.903 -0.763 RESID 5 (L): HA 4.407 4.407 4.115 0.292 RESID 5 (L): CA 53.759 53.759 57.397 -3.638 RESID 5 (L): CB 46.890 46.890 42.617 4.273 RESID 6 (F): N 114.237 114.237 114.887 -0.650 RESID 6 (F): HA 3.979 3.979 4.499 -0.520 RESID 6 (F): C 174.252 174.252 173.593 0.659 RESID 6 (F): CA 60.052 60.052 57.565 2.487 RESID 6 (F): CB 36.777 36.777 41.114 -4.337 RESID 6 (F): H 8.414 8.414 7.586 0.828 RESID 7 (A): N 123.916 123.916 127.801 -3.885 RESID 7 (A): HA 4.245 4.245 4.741 -0.496 RESID 7 (A): C 178.138 178.138 177.067 1.071 RESID 7 (A): CA 53.922 53.922 51.662 2.260 RESID 7 (A): CB 20.536 20.536 19.747 0.789 RESID 7 (A): H 8.647 8.647 8.177 0.470 RESID 8 (N): N 118.947 118.947 121.365 -2.418 RESID 8 (N): HA 4.645 4.645 4.920 -0.275 RESID 8 (N): C 174.376 174.376 176.276 -1.900 RESID 8 (N): CA 52.054 52.054 52.645 -0.591 RESID 8 (N): CB 39.512 39.512 39.661 -0.149 RESID 8 (N): H 6.983 6.983 8.461 -1.478 RESID 9 (Q): N 114.393 114.393 123.924 -9.531 RESID 9 (Q): HA 3.589 3.589 4.134 -0.545 RESID 9 (Q): C 174.086 174.086 177.747 -3.661 RESID 9 (Q): CA 59.380 59.380 58.107 1.273 RESID 9 (Q): CB 29.569 29.569 28.840 0.729 RESID 9 (Q): H 8.315 8.315 8.695 -0.380 RESID 10 (L): N 110.452 110.452 119.198 -8.746 RESID 10 (L): HA 4.401 4.401 4.171 0.230 RESID 10 (L): C 174.539 174.539 178.071 -3.532 RESID 10 (L): CA 56.216 56.216 56.483 -0.267 RESID 10 (L): CB 45.095 45.095 42.055 3.040 RESID 10 (L): H 7.719 7.719 7.950 -0.231 RESID 11 (V): N 111.103 111.103 116.869 -5.766 RESID 11 (V): HA 4.393 4.393 4.252 0.141 RESID 11 (V): C 174.454 174.454 174.126 0.328 RESID 11 (V): CA 60.138 60.138 61.388 -1.250 RESID 11 (V): CB 35.007 35.007 33.602 1.405 RESID 11 (V): H 7.717 7.717 7.589 0.128 RESID 12 (G): N 115.582 115.582 110.394 5.188 RESID 12 (G): C 174.551 174.551 173.767 0.784 RESID 12 (G): CA 44.173 44.173 45.254 -1.081 RESID 12 (G): H 8.980 8.980 8.099 0.881 RESID 13 (R): N 119.199 119.199 120.152 -0.953 RESID 13 (R): HA 5.167 5.167 4.054 1.113 RESID 13 (R): CA 54.347 54.347 56.419 -2.072 RESID 13 (R): CB 33.195 33.195 26.838 6.357 RESID 13 (R): H 7.082 7.082 8.244 -1.162 RESID 14 (R): C 175.104 175.104 176.328 -1.224 RESID 14 (R): CB 33.751 33.751 30.787 2.964 N HA C CA CB H RESID 3 (R): -3.556 0.022 -3.824 -3.224 -2.662 -0.075 RESID 4 (R): -4.259 0.201 ----- -0.004 4.463 -0.763 RESID 5 (L): ----- 0.292 ----- -3.638 4.273 ----- RESID 6 (F): -0.650 -0.520 0.659 2.487 -4.337 0.828 RESID 7 (A): -3.885 -0.496 1.071 2.260 0.789 0.470 RESID 8 (N): -2.418 -0.275 -1.900 -0.591 -0.149 -1.478 RESID 9 (Q): -9.531 -0.545 -3.661 1.273 0.729 -0.380 RESID 10 (L): -8.746 0.230 -3.532 -0.267 3.040 -0.231 RESID 11 (V): -5.766 0.141 0.328 -1.250 1.405 0.128 RESID 12 (G): 5.188 ----- 0.784 -1.081 ----- 0.881 RESID 13 (R): -0.953 1.113 ----- -2.072 6.357 -1.162 RESID 14 (R): ----- ----- -1.224 ----- 2.964 ----- DATA CS_STAT_INFO N RMS: 5.057 ppm Count: 11 Average Difference: 3.225 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 13 Average Difference: -0.065 +/- 0.597 ppm DATA CS_STAT_INFO C RMS: 2.307 ppm Count: 9 Average Difference: 1.255 +/- 2.053 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 12 Average Difference: 0.610 +/- 1.930 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 12 Average Difference: -1.344 +/- 3.083 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 11 Average Difference: 0.132 +/- 0.771 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.156 0.307 RESID 2 (L): HA 4.528 4.528 5.152 -0.624 RESID 2 (L): CA 53.328 53.328 53.791 -0.463 RESID 2 (L): CB 43.051 43.051 45.940 -2.889 RESID 2 (L): H 8.393 8.393 8.239 0.154 RESID 3 (R): N 116.545 116.545 119.769 -3.224 RESID 3 (R): HA 4.476 4.476 4.523 -0.047 RESID 3 (R): C 173.577 173.577 178.319 -4.742 RESID 3 (R): CA 54.496 54.496 57.036 -2.540 RESID 3 (R): CB 28.515 28.515 31.540 -3.025 RESID 3 (R): H 7.860 7.860 8.117 -0.257 RESID 4 (R): N 114.271 114.271 120.678 -6.407 RESID 4 (R): HA 4.395 4.395 4.136 0.259 RESID 4 (R): CA 57.965 57.965 58.313 -0.348 RESID 4 (R): CB 34.422 34.422 30.022 4.400 RESID 4 (R): H 7.140 7.140 7.858 -0.718 RESID 5 (L): HA 4.407 4.407 3.919 0.488 RESID 5 (L): CA 53.759 53.759 57.207 -3.448 RESID 5 (L): CB 46.890 46.890 42.363 4.527 RESID 6 (F): N 114.237 114.237 113.322 0.915 RESID 6 (F): HA 3.979 3.979 4.509 -0.530 RESID 6 (F): C 174.252 174.252 173.757 0.495 RESID 6 (F): CA 60.052 60.052 57.088 2.964 RESID 6 (F): CB 36.777 36.777 41.980 -5.202 RESID 6 (F): H 8.414 8.414 7.506 0.908 RESID 7 (A): N 123.916 123.916 122.840 1.076 RESID 7 (A): HA 4.245 4.245 4.783 -0.538 RESID 7 (A): C 178.138 178.138 176.242 1.896 RESID 7 (A): CA 53.922 53.922 50.716 3.206 RESID 7 (A): CB 20.536 20.536 21.609 -1.073 RESID 7 (A): H 8.647 8.647 8.512 0.135 RESID 8 (N): N 118.947 118.947 121.163 -2.216 RESID 8 (N): HA 4.645 4.645 4.835 -0.190 RESID 8 (N): C 174.376 174.376 176.399 -2.023 RESID 8 (N): CA 52.054 52.054 52.773 -0.719 RESID 8 (N): CB 39.512 39.512 39.502 0.010 RESID 8 (N): H 6.983 6.983 8.726 -1.743 RESID 9 (Q): N 114.393 114.393 122.985 -8.592 RESID 9 (Q): HA 3.589 3.589 4.105 -0.516 RESID 9 (Q): C 174.086 174.086 177.668 -3.582 RESID 9 (Q): CA 59.380 59.380 57.965 1.415 RESID 9 (Q): CB 29.569 29.569 28.856 0.713 RESID 9 (Q): H 8.315 8.315 8.564 -0.249 RESID 10 (L): N 110.452 110.452 119.143 -8.691 RESID 10 (L): HA 4.401 4.401 4.183 0.218 RESID 10 (L): C 174.539 174.539 178.016 -3.477 RESID 10 (L): CA 56.216 56.216 56.325 -0.109 RESID 10 (L): CB 45.095 45.095 42.094 3.001 RESID 10 (L): H 7.719 7.719 7.891 -0.172 RESID 11 (V): N 111.103 111.103 116.752 -5.649 RESID 11 (V): HA 4.393 4.393 4.242 0.151 RESID 11 (V): C 174.454 174.454 174.116 0.338 RESID 11 (V): CA 60.138 60.138 61.705 -1.567 RESID 11 (V): CB 35.007 35.007 33.406 1.601 RESID 11 (V): H 7.717 7.717 7.556 0.161 RESID 12 (G): N 115.582 115.582 110.609 4.973 RESID 12 (G): C 174.551 174.551 174.059 0.492 RESID 12 (G): CA 44.173 44.173 45.603 -1.430 RESID 12 (G): H 8.980 8.980 8.225 0.755 RESID 13 (R): N 119.199 119.199 119.522 -0.323 RESID 13 (R): HA 5.167 5.167 4.166 1.001 RESID 13 (R): CA 54.347 54.347 56.697 -2.350 RESID 13 (R): CB 33.195 33.195 27.542 5.653 RESID 13 (R): H 7.082 7.082 8.070 -0.988 RESID 14 (R): C 175.104 175.104 174.687 0.417 RESID 14 (R): CB 33.751 33.751 30.674 3.078 N HA C CA CB H RESID 3 (R): -3.224 -0.047 -4.742 -2.540 -3.025 -0.257 RESID 4 (R): -6.407 0.259 ----- -0.348 4.400 -0.718 RESID 5 (L): ----- 0.488 ----- -3.448 4.527 ----- RESID 6 (F): 0.915 -0.530 0.495 2.964 -5.202 0.908 RESID 7 (A): 1.076 -0.538 1.896 3.206 -1.073 0.135 RESID 8 (N): -2.216 -0.190 -2.023 -0.719 0.010 -1.743 RESID 9 (Q): -8.592 -0.516 -3.582 1.415 0.713 -0.249 RESID 10 (L): -8.691 0.218 -3.477 -0.109 3.001 -0.172 RESID 11 (V): -5.649 0.151 0.338 -1.567 1.601 0.161 RESID 12 (G): 4.973 ----- 0.492 -1.430 ----- 0.755 RESID 13 (R): -0.323 1.001 ----- -2.350 5.653 -0.988 RESID 14 (R): ----- ----- 0.417 ----- 3.078 ----- DATA CS_STAT_INFO N RMS: 4.904 ppm Count: 11 Average Difference: 2.530 +/- 4.406 ppm DATA CS_STAT_INFO HA RMS: 0.593 ppm Count: 13 Average Difference: -0.031 +/- 0.616 ppm DATA CS_STAT_INFO C RMS: 2.492 ppm Count: 9 Average Difference: 1.132 +/- 2.354 ppm DATA CS_STAT_INFO CA RMS: 2.047 ppm Count: 12 Average Difference: 0.449 +/- 2.086 ppm DATA CS_STAT_INFO CB RMS: 3.404 ppm Count: 12 Average Difference: -0.900 +/- 3.429 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 11 Average Difference: 0.183 +/- 0.760 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 119.539 -1.076 RESID 2 (L): HA 4.528 4.528 5.209 -0.681 RESID 2 (L): CA 53.328 53.328 53.298 0.030 RESID 2 (L): CB 43.051 43.051 44.817 -1.766 RESID 2 (L): H 8.393 8.393 8.276 0.117 RESID 3 (R): N 116.545 116.545 120.392 -3.847 RESID 3 (R): HA 4.476 4.476 4.500 -0.024 RESID 3 (R): C 173.577 173.577 177.248 -3.671 RESID 3 (R): CA 54.496 54.496 57.230 -2.734 RESID 3 (R): CB 28.515 28.515 31.350 -2.835 RESID 3 (R): H 7.860 7.860 7.938 -0.078 RESID 4 (R): N 114.271 114.271 119.298 -5.027 RESID 4 (R): HA 4.395 4.395 4.145 0.250 RESID 4 (R): CA 57.965 57.965 58.392 -0.428 RESID 4 (R): CB 34.422 34.422 29.907 4.516 RESID 4 (R): H 7.140 7.140 8.106 -0.966 RESID 5 (L): HA 4.407 4.407 4.110 0.297 RESID 5 (L): CA 53.759 53.759 57.295 -3.536 RESID 5 (L): CB 46.890 46.890 42.578 4.312 RESID 6 (F): N 114.237 114.237 114.867 -0.630 RESID 6 (F): HA 3.979 3.979 4.515 -0.536 RESID 6 (F): C 174.252 174.252 173.642 0.610 RESID 6 (F): CA 60.052 60.052 57.183 2.869 RESID 6 (F): CB 36.777 36.777 40.864 -4.087 RESID 6 (F): H 8.414 8.414 7.600 0.814 RESID 7 (A): N 123.916 123.916 127.800 -3.884 RESID 7 (A): HA 4.245 4.245 4.591 -0.346 RESID 7 (A): C 178.138 178.138 176.864 1.274 RESID 7 (A): CA 53.922 53.922 51.829 2.093 RESID 7 (A): CB 20.536 20.536 19.695 0.841 RESID 7 (A): H 8.647 8.647 8.104 0.543 RESID 8 (N): N 118.947 118.947 120.487 -1.540 RESID 8 (N): HA 4.645 4.645 4.852 -0.207 RESID 8 (N): C 174.376 174.376 175.696 -1.320 RESID 8 (N): CA 52.054 52.054 52.342 -0.288 RESID 8 (N): CB 39.512 39.512 39.788 -0.275 RESID 8 (N): H 6.983 6.983 8.408 -1.425 RESID 9 (Q): N 114.393 114.393 123.337 -8.944 RESID 9 (Q): HA 3.589 3.589 4.072 -0.483 RESID 9 (Q): C 174.086 174.086 177.671 -3.585 RESID 9 (Q): CA 59.380 59.380 57.818 1.562 RESID 9 (Q): CB 29.569 29.569 28.777 0.792 RESID 9 (Q): H 8.315 8.315 8.538 -0.223 RESID 10 (L): N 110.452 110.452 119.264 -8.812 RESID 10 (L): HA 4.401 4.401 4.153 0.248 RESID 10 (L): C 174.539 174.539 178.091 -3.552 RESID 10 (L): CA 56.216 56.216 56.485 -0.269 RESID 10 (L): CB 45.095 45.095 42.026 3.070 RESID 10 (L): H 7.719 7.719 7.960 -0.241 RESID 11 (V): N 111.103 111.103 116.850 -5.747 RESID 11 (V): HA 4.393 4.393 4.247 0.146 RESID 11 (V): C 174.454 174.454 174.119 0.335 RESID 11 (V): CA 60.138 60.138 61.356 -1.218 RESID 11 (V): CB 35.007 35.007 33.588 1.419 RESID 11 (V): H 7.717 7.717 7.567 0.150 RESID 12 (G): N 115.582 115.582 110.184 5.398 RESID 12 (G): C 174.551 174.551 173.749 0.802 RESID 12 (G): CA 44.173 44.173 45.259 -1.086 RESID 12 (G): H 8.980 8.980 8.094 0.886 RESID 13 (R): N 119.199 119.199 119.482 -0.283 RESID 13 (R): HA 5.167 5.167 4.029 1.138 RESID 13 (R): CA 54.347 54.347 56.352 -2.005 RESID 13 (R): CB 33.195 33.195 26.953 6.242 RESID 13 (R): H 7.082 7.082 8.032 -0.950 RESID 14 (R): C 175.104 175.104 176.086 -0.982 RESID 14 (R): CB 33.751 33.751 31.158 2.593 N HA C CA CB H RESID 3 (R): -3.847 -0.024 -3.671 -2.734 -2.835 -0.078 RESID 4 (R): -5.027 0.250 ----- -0.428 4.516 -0.966 RESID 5 (L): ----- 0.297 ----- -3.536 4.312 ----- RESID 6 (F): -0.630 -0.536 0.610 2.869 -4.087 0.814 RESID 7 (A): -3.884 -0.346 1.274 2.093 0.841 0.543 RESID 8 (N): -1.540 -0.207 -1.320 -0.288 -0.275 -1.425 RESID 9 (Q): -8.944 -0.483 -3.585 1.562 0.792 -0.223 RESID 10 (L): -8.812 0.248 -3.552 -0.269 3.070 -0.241 RESID 11 (V): -5.747 0.146 0.335 -1.218 1.419 0.150 RESID 12 (G): 5.398 ----- 0.802 -1.086 ----- 0.886 RESID 13 (R): -0.283 1.138 ----- -2.005 6.242 -0.950 RESID 14 (R): ----- ----- -0.982 ----- 2.593 ----- DATA CS_STAT_INFO N RMS: 5.036 ppm Count: 11 Average Difference: 3.127 +/- 4.141 ppm DATA CS_STAT_INFO HA RMS: 0.599 ppm Count: 13 Average Difference: -0.046 +/- 0.621 ppm DATA CS_STAT_INFO C RMS: 2.221 ppm Count: 9 Average Difference: 1.121 +/- 2.034 ppm DATA CS_STAT_INFO CA RMS: 1.872 ppm Count: 12 Average Difference: 0.418 +/- 1.906 ppm DATA CS_STAT_INFO CB RMS: 3.232 ppm Count: 12 Average Difference: -1.235 +/- 3.120 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 11 Average Difference: 0.125 +/- 0.748 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 119.032 -0.569 RESID 2 (L): HA 4.528 4.528 5.303 -0.775 RESID 2 (L): CA 53.328 53.328 53.333 -0.005 RESID 2 (L): CB 43.051 43.051 45.361 -2.310 RESID 2 (L): H 8.393 8.393 7.855 0.538 RESID 3 (R): N 116.545 116.545 120.035 -3.490 RESID 3 (R): HA 4.476 4.476 4.510 -0.034 RESID 3 (R): C 173.577 173.577 177.890 -4.313 RESID 3 (R): CA 54.496 54.496 57.009 -2.513 RESID 3 (R): CB 28.515 28.515 31.794 -3.279 RESID 3 (R): H 7.860 7.860 8.330 -0.470 RESID 4 (R): N 114.271 114.271 119.979 -5.708 RESID 4 (R): HA 4.395 4.395 4.153 0.242 RESID 4 (R): CA 57.965 57.965 58.483 -0.519 RESID 4 (R): CB 34.422 34.422 30.211 4.211 RESID 4 (R): H 7.140 7.140 7.970 -0.830 RESID 5 (L): HA 4.407 4.407 4.084 0.323 RESID 5 (L): CA 53.759 53.759 57.200 -3.441 RESID 5 (L): CB 46.890 46.890 42.539 4.351 RESID 6 (F): N 114.237 114.237 115.334 -1.097 RESID 6 (F): HA 3.979 3.979 4.550 -0.571 RESID 6 (F): C 174.252 174.252 173.267 0.985 RESID 6 (F): CA 60.052 60.052 56.752 3.300 RESID 6 (F): CB 36.777 36.777 40.677 -3.900 RESID 6 (F): H 8.414 8.414 7.563 0.851 RESID 7 (A): N 123.916 123.916 128.725 -4.809 RESID 7 (A): HA 4.245 4.245 4.396 -0.151 RESID 7 (A): C 178.138 178.138 176.313 1.825 RESID 7 (A): CA 53.922 53.922 51.347 2.575 RESID 7 (A): CB 20.536 20.536 19.554 0.982 RESID 7 (A): H 8.647 8.647 8.241 0.406 RESID 8 (N): N 118.947 118.947 121.146 -2.199 RESID 8 (N): HA 4.645 4.645 4.411 0.234 RESID 8 (N): C 174.376 174.376 175.915 -1.539 RESID 8 (N): CA 52.054 52.054 52.730 -0.676 RESID 8 (N): CB 39.512 39.512 39.230 0.282 RESID 8 (N): H 6.983 6.983 8.325 -1.341 RESID 9 (Q): N 114.393 114.393 122.990 -8.597 RESID 9 (Q): HA 3.589 3.589 4.049 -0.460 RESID 9 (Q): C 174.086 174.086 177.719 -3.633 RESID 9 (Q): CA 59.380 59.380 58.055 1.325 RESID 9 (Q): CB 29.569 29.569 28.811 0.758 RESID 9 (Q): H 8.315 8.315 8.457 -0.142 RESID 10 (L): N 110.452 110.452 119.133 -8.681 RESID 10 (L): HA 4.401 4.401 4.162 0.239 RESID 10 (L): C 174.539 174.539 178.022 -3.483 RESID 10 (L): CA 56.216 56.216 56.410 -0.194 RESID 10 (L): CB 45.095 45.095 42.035 3.060 RESID 10 (L): H 7.719 7.719 7.888 -0.169 RESID 11 (V): N 111.103 111.103 117.188 -6.085 RESID 11 (V): HA 4.393 4.393 4.192 0.201 RESID 11 (V): C 174.454 174.454 174.150 0.304 RESID 11 (V): CA 60.138 60.138 61.755 -1.617 RESID 11 (V): CB 35.007 35.007 33.660 1.347 RESID 11 (V): H 7.717 7.717 7.558 0.159 RESID 12 (G): N 115.582 115.582 111.907 3.675 RESID 12 (G): C 174.551 174.551 173.874 0.677 RESID 12 (G): CA 44.173 44.173 45.766 -1.593 RESID 12 (G): H 8.980 8.980 8.021 0.959 RESID 13 (R): N 119.199 119.199 118.880 0.319 RESID 13 (R): HA 5.167 5.167 4.018 1.149 RESID 13 (R): CA 54.347 54.347 56.609 -2.262 RESID 13 (R): CB 33.195 33.195 27.017 6.178 RESID 13 (R): H 7.082 7.082 8.083 -1.001 RESID 14 (R): C 175.104 175.104 174.992 0.112 RESID 14 (R): CB 33.751 33.751 31.258 2.493 N HA C CA CB H RESID 3 (R): -3.490 -0.034 -4.313 -2.513 -3.279 -0.470 RESID 4 (R): -5.708 0.242 ----- -0.519 4.211 -0.830 RESID 5 (L): ----- 0.323 ----- -3.441 4.351 ----- RESID 6 (F): -1.097 -0.571 0.985 3.300 -3.900 0.851 RESID 7 (A): -4.809 -0.151 1.825 2.575 0.982 0.406 RESID 8 (N): -2.199 0.234 -1.539 -0.676 0.282 -1.341 RESID 9 (Q): -8.597 -0.460 -3.633 1.325 0.758 -0.142 RESID 10 (L): -8.681 0.239 -3.483 -0.194 3.060 -0.169 RESID 11 (V): -6.085 0.201 0.304 -1.617 1.347 0.159 RESID 12 (G): 3.675 ----- 0.677 -1.593 ----- 0.959 RESID 13 (R): 0.319 1.149 ----- -2.262 6.178 -1.001 RESID 14 (R): ----- ----- 0.112 ----- 2.493 ----- DATA CS_STAT_INFO N RMS: 4.992 ppm Count: 11 Average Difference: 3.386 +/- 3.848 ppm DATA CS_STAT_INFO HA RMS: 0.609 ppm Count: 13 Average Difference: -0.095 +/- 0.626 ppm DATA CS_STAT_INFO C RMS: 2.384 ppm Count: 9 Average Difference: 1.007 +/- 2.292 ppm DATA CS_STAT_INFO CA RMS: 2.010 ppm Count: 12 Average Difference: 0.468 +/- 2.041 ppm DATA CS_STAT_INFO CB RMS: 3.229 ppm Count: 12 Average Difference: -1.181 +/- 3.139 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 11 Average Difference: 0.095 +/- 0.761 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 117.640 0.823 RESID 2 (L): HA 4.528 4.528 5.122 -0.594 RESID 2 (L): CA 53.328 53.328 53.374 -0.046 RESID 2 (L): CB 43.051 43.051 46.010 -2.958 RESID 2 (L): H 8.393 8.393 8.288 0.105 RESID 3 (R): N 116.545 116.545 120.979 -4.434 RESID 3 (R): HA 4.476 4.476 4.598 -0.122 RESID 3 (R): C 173.577 173.577 177.290 -3.713 RESID 3 (R): CA 54.496 54.496 56.944 -2.448 RESID 3 (R): CB 28.515 28.515 31.642 -3.127 RESID 3 (R): H 7.860 7.860 8.278 -0.418 RESID 4 (R): N 114.271 114.271 119.224 -4.953 RESID 4 (R): HA 4.395 4.395 4.178 0.217 RESID 4 (R): CA 57.965 57.965 58.297 -0.332 RESID 4 (R): CB 34.422 34.422 30.393 4.029 RESID 4 (R): H 7.140 7.140 7.904 -0.764 RESID 5 (L): HA 4.407 4.407 4.087 0.320 RESID 5 (L): CA 53.759 53.759 57.187 -3.428 RESID 5 (L): CB 46.890 46.890 42.564 4.326 RESID 6 (F): N 114.237 114.237 114.039 0.198 RESID 6 (F): HA 3.979 3.979 4.504 -0.525 RESID 6 (F): C 174.252 174.252 173.548 0.704 RESID 6 (F): CA 60.052 60.052 57.395 2.657 RESID 6 (F): CB 36.777 36.777 41.391 -4.614 RESID 6 (F): H 8.414 8.414 7.535 0.879 RESID 7 (A): N 123.916 123.916 124.120 -0.204 RESID 7 (A): HA 4.245 4.245 4.402 -0.157 RESID 7 (A): C 178.138 178.138 176.113 2.025 RESID 7 (A): CA 53.922 53.922 50.345 3.577 RESID 7 (A): CB 20.536 20.536 20.524 0.012 RESID 7 (A): H 8.647 8.647 7.291 1.356 RESID 8 (N): N 118.947 118.947 122.924 -3.977 RESID 8 (N): HA 4.645 4.645 4.775 -0.130 RESID 8 (N): C 174.376 174.376 176.709 -2.333 RESID 8 (N): CA 52.054 52.054 53.185 -1.131 RESID 8 (N): CB 39.512 39.512 39.196 0.316 RESID 8 (N): H 6.983 6.983 8.681 -1.698 RESID 9 (Q): N 114.393 114.393 122.826 -8.433 RESID 9 (Q): HA 3.589 3.589 4.080 -0.491 RESID 9 (Q): C 174.086 174.086 177.572 -3.486 RESID 9 (Q): CA 59.380 59.380 57.950 1.430 RESID 9 (Q): CB 29.569 29.569 28.836 0.733 RESID 9 (Q): H 8.315 8.315 8.577 -0.262 RESID 10 (L): N 110.452 110.452 119.137 -8.685 RESID 10 (L): HA 4.401 4.401 4.175 0.226 RESID 10 (L): C 174.539 174.539 177.991 -3.452 RESID 10 (L): CA 56.216 56.216 56.431 -0.215 RESID 10 (L): CB 45.095 45.095 42.099 2.996 RESID 10 (L): H 7.719 7.719 7.960 -0.241 RESID 11 (V): N 111.103 111.103 116.750 -5.647 RESID 11 (V): HA 4.393 4.393 4.225 0.168 RESID 11 (V): C 174.454 174.454 174.144 0.310 RESID 11 (V): CA 60.138 60.138 61.874 -1.736 RESID 11 (V): CB 35.007 35.007 33.307 1.700 RESID 11 (V): H 7.717 7.717 7.515 0.202 RESID 12 (G): N 115.582 115.582 111.879 3.703 RESID 12 (G): C 174.551 174.551 173.901 0.650 RESID 12 (G): CA 44.173 44.173 45.366 -1.193 RESID 12 (G): H 8.980 8.980 8.342 0.638 RESID 13 (R): N 119.199 119.199 119.155 0.044 RESID 13 (R): HA 5.167 5.167 4.125 1.042 RESID 13 (R): CA 54.347 54.347 56.753 -2.406 RESID 13 (R): CB 33.195 33.195 28.123 5.072 RESID 13 (R): H 7.082 7.082 8.346 -1.264 RESID 14 (R): C 175.104 175.104 174.595 0.509 RESID 14 (R): CB 33.751 33.751 31.133 2.618 N HA C CA CB H RESID 3 (R): -4.434 -0.122 -3.713 -2.448 -3.127 -0.418 RESID 4 (R): -4.953 0.217 ----- -0.332 4.029 -0.764 RESID 5 (L): ----- 0.320 ----- -3.428 4.326 ----- RESID 6 (F): 0.198 -0.525 0.704 2.657 -4.614 0.879 RESID 7 (A): -0.204 -0.157 2.025 3.577 0.012 1.356 RESID 8 (N): -3.977 -0.130 -2.333 -1.131 0.316 -1.698 RESID 9 (Q): -8.433 -0.491 -3.486 1.430 0.733 -0.262 RESID 10 (L): -8.685 0.226 -3.452 -0.215 2.996 -0.241 RESID 11 (V): -5.647 0.168 0.310 -1.736 1.700 0.202 RESID 12 (G): 3.703 ----- 0.650 -1.193 ----- 0.638 RESID 13 (R): 0.044 1.042 ----- -2.406 5.072 -1.264 RESID 14 (R): ----- ----- 0.509 ----- 2.618 ----- DATA CS_STAT_INFO N RMS: 4.795 ppm Count: 11 Average Difference: 2.870 +/- 4.029 ppm DATA CS_STAT_INFO HA RMS: 0.556 ppm Count: 13 Average Difference: -0.033 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 2.326 ppm Count: 9 Average Difference: 0.976 +/- 2.239 ppm DATA CS_STAT_INFO CA RMS: 2.068 ppm Count: 12 Average Difference: 0.439 +/- 2.110 ppm DATA CS_STAT_INFO CB RMS: 3.160 ppm Count: 12 Average Difference: -0.925 +/- 3.156 ppm DATA CS_STAT_INFO HN RMS: 0.876 ppm Count: 11 Average Difference: 0.133 +/- 0.908 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 118.364 0.099 RESID 2 (L): HA 4.528 4.528 5.112 -0.584 RESID 2 (L): CA 53.328 53.328 53.115 0.213 RESID 2 (L): CB 43.051 43.051 45.938 -2.887 RESID 2 (L): H 8.393 8.393 7.968 0.425 RESID 3 (R): N 116.545 116.545 119.908 -3.363 RESID 3 (R): HA 4.476 4.476 4.465 0.011 RESID 3 (R): C 173.577 173.577 177.322 -3.745 RESID 3 (R): CA 54.496 54.496 57.081 -2.585 RESID 3 (R): CB 28.515 28.515 31.872 -3.357 RESID 3 (R): H 7.860 7.860 8.254 -0.394 RESID 4 (R): N 114.271 114.271 119.998 -5.727 RESID 4 (R): HA 4.395 4.395 4.157 0.238 RESID 4 (R): CA 57.965 57.965 58.269 -0.304 RESID 4 (R): CB 34.422 34.422 30.287 4.136 RESID 4 (R): H 7.140 7.140 7.995 -0.855 RESID 5 (L): HA 4.407 4.407 4.104 0.303 RESID 5 (L): CA 53.759 53.759 57.055 -3.296 RESID 5 (L): CB 46.890 46.890 42.490 4.400 RESID 6 (F): N 114.237 114.237 113.823 0.414 RESID 6 (F): HA 3.979 3.979 4.472 -0.493 RESID 6 (F): C 174.252 174.252 173.530 0.722 RESID 6 (F): CA 60.052 60.052 57.228 2.824 RESID 6 (F): CB 36.777 36.777 41.514 -4.737 RESID 6 (F): H 8.414 8.414 7.534 0.880 RESID 7 (A): N 123.916 123.916 123.092 0.824 RESID 7 (A): HA 4.245 4.245 4.620 -0.375 RESID 7 (A): C 178.138 178.138 176.149 1.989 RESID 7 (A): CA 53.922 53.922 50.502 3.420 RESID 7 (A): CB 20.536 20.536 20.929 -0.393 RESID 7 (A): H 8.647 8.647 7.579 1.068 RESID 8 (N): N 118.947 118.947 122.135 -3.188 RESID 8 (N): HA 4.645 4.645 4.817 -0.172 RESID 8 (N): C 174.376 174.376 176.281 -1.905 RESID 8 (N): CA 52.054 52.054 53.020 -0.966 RESID 8 (N): CB 39.512 39.512 39.234 0.278 RESID 8 (N): H 6.983 6.983 8.702 -1.719 RESID 9 (Q): N 114.393 114.393 123.293 -8.900 RESID 9 (Q): HA 3.589 3.589 4.100 -0.511 RESID 9 (Q): C 174.086 174.086 177.540 -3.454 RESID 9 (Q): CA 59.380 59.380 57.826 1.554 RESID 9 (Q): CB 29.569 29.569 28.908 0.661 RESID 9 (Q): H 8.315 8.315 8.560 -0.245 RESID 10 (L): N 110.452 110.452 119.226 -8.774 RESID 10 (L): HA 4.401 4.401 4.181 0.220 RESID 10 (L): C 174.539 174.539 178.072 -3.533 RESID 10 (L): CA 56.216 56.216 56.399 -0.183 RESID 10 (L): CB 45.095 45.095 42.071 3.024 RESID 10 (L): H 7.719 7.719 7.949 -0.230 RESID 11 (V): N 111.103 111.103 117.281 -6.178 RESID 11 (V): HA 4.393 4.393 4.269 0.124 RESID 11 (V): C 174.454 174.454 174.113 0.341 RESID 11 (V): CA 60.138 60.138 61.455 -1.317 RESID 11 (V): CB 35.007 35.007 33.628 1.379 RESID 11 (V): H 7.717 7.717 7.595 0.122 RESID 12 (G): N 115.582 115.582 110.717 4.865 RESID 12 (G): C 174.551 174.551 173.861 0.690 RESID 12 (G): CA 44.173 44.173 45.121 -0.948 RESID 12 (G): H 8.980 8.980 8.151 0.829 RESID 13 (R): N 119.199 119.199 118.504 0.695 RESID 13 (R): HA 5.167 5.167 4.045 1.122 RESID 13 (R): CA 54.347 54.347 56.576 -2.229 RESID 13 (R): CB 33.195 33.195 27.395 5.800 RESID 13 (R): H 7.082 7.082 8.317 -1.235 RESID 14 (R): C 175.104 175.104 174.989 0.115 RESID 14 (R): CB 33.751 33.751 30.929 2.822 N HA C CA CB H RESID 3 (R): -3.363 0.011 -3.745 -2.585 -3.357 -0.394 RESID 4 (R): -5.727 0.238 ----- -0.304 4.136 -0.855 RESID 5 (L): ----- 0.303 ----- -3.296 4.400 ----- RESID 6 (F): 0.414 -0.493 0.722 2.824 -4.737 0.880 RESID 7 (A): 0.824 -0.375 1.989 3.420 -0.393 1.068 RESID 8 (N): -3.188 -0.172 -1.905 -0.966 0.278 -1.719 RESID 9 (Q): -8.900 -0.511 -3.454 1.554 0.661 -0.245 RESID 10 (L): -8.774 0.220 -3.533 -0.183 3.024 -0.230 RESID 11 (V): -6.178 0.124 0.341 -1.317 1.379 0.122 RESID 12 (G): 4.865 ----- 0.690 -0.948 ----- 0.829 RESID 13 (R): 0.695 1.122 ----- -2.229 5.800 -1.235 RESID 14 (R): ----- ----- 0.115 ----- 2.822 ----- DATA CS_STAT_INFO N RMS: 4.988 ppm Count: 11 Average Difference: 2.658 +/- 4.427 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 13 Average Difference: -0.041 +/- 0.601 ppm DATA CS_STAT_INFO C RMS: 2.289 ppm Count: 9 Average Difference: 0.976 +/- 2.196 ppm DATA CS_STAT_INFO CA RMS: 2.007 ppm Count: 12 Average Difference: 0.318 +/- 2.070 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 12 Average Difference: -0.927 +/- 3.324 ppm DATA CS_STAT_INFO HN RMS: 0.867 ppm Count: 11 Average Difference: 0.123 +/- 0.901 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 118.463 118.463 117.458 1.005 RESID 2 (L): HA 4.528 4.528 5.146 -0.618 RESID 2 (L): CA 53.328 53.328 53.706 -0.379 RESID 2 (L): CB 43.051 43.051 46.150 -3.099 RESID 2 (L): H 8.393 8.393 8.296 0.097 RESID 3 (R): N 116.545 116.545 120.466 -3.921 RESID 3 (R): HA 4.476 4.476 4.561 -0.085 RESID 3 (R): C 173.577 173.577 177.032 -3.455 RESID 3 (R): CA 54.496 54.496 56.918 -2.422 RESID 3 (R): CB 28.515 28.515 31.437 -2.922 RESID 3 (R): H 7.860 7.860 8.151 -0.291 RESID 4 (R): N 114.271 114.271 119.661 -5.390 RESID 4 (R): HA 4.395 4.395 4.190 0.205 RESID 4 (R): CA 57.965 57.965 57.989 -0.024 RESID 4 (R): CB 34.422 34.422 30.070 4.352 RESID 4 (R): H 7.140 7.140 8.001 -0.861 RESID 5 (L): HA 4.407 4.407 4.095 0.312 RESID 5 (L): CA 53.759 53.759 57.153 -3.394 RESID 5 (L): CB 46.890 46.890 42.383 4.507 RESID 6 (F): N 114.237 114.237 114.182 0.055 RESID 6 (F): HA 3.979 3.979 4.499 -0.520 RESID 6 (F): C 174.252 174.252 173.574 0.678 RESID 6 (F): CA 60.052 60.052 57.361 2.691 RESID 6 (F): CB 36.777 36.777 41.370 -4.593 RESID 6 (F): H 8.414 8.414 7.552 0.862 RESID 7 (A): N 123.916 123.916 123.719 0.197 RESID 7 (A): HA 4.245 4.245 4.393 -0.148 RESID 7 (A): C 178.138 178.138 175.849 2.289 RESID 7 (A): CA 53.922 53.922 50.373 3.550 RESID 7 (A): CB 20.536 20.536 21.165 -0.629 RESID 7 (A): H 8.647 8.647 7.272 1.375 RESID 8 (N): N 118.947 118.947 121.808 -2.861 RESID 8 (N): HA 4.645 4.645 4.863 -0.218 RESID 8 (N): C 174.376 174.376 176.376 -2.000 RESID 8 (N): CA 52.054 52.054 52.878 -0.824 RESID 8 (N): CB 39.512 39.512 39.344 0.168 RESID 8 (N): H 6.983 6.983 8.694 -1.711 RESID 9 (Q): N 114.393 114.393 123.186 -8.793 RESID 9 (Q): HA 3.589 3.589 4.117 -0.528 RESID 9 (Q): C 174.086 174.086 177.667 -3.581 RESID 9 (Q): CA 59.380 59.380 57.991 1.389 RESID 9 (Q): CB 29.569 29.569 28.847 0.722 RESID 9 (Q): H 8.315 8.315 8.614 -0.299 RESID 10 (L): N 110.452 110.452 119.134 -8.682 RESID 10 (L): HA 4.401 4.401 4.180 0.221 RESID 10 (L): C 174.539 174.539 178.028 -3.489 RESID 10 (L): CA 56.216 56.216 56.366 -0.150 RESID 10 (L): CB 45.095 45.095 42.109 2.986 RESID 10 (L): H 7.719 7.719 7.939 -0.220 RESID 11 (V): N 111.103 111.103 116.538 -5.435 RESID 11 (V): HA 4.393 4.393 4.231 0.162 RESID 11 (V): C 174.454 174.454 174.145 0.309 RESID 11 (V): CA 60.138 60.138 61.723 -1.585 RESID 11 (V): CB 35.007 35.007 33.317 1.690 RESID 11 (V): H 7.717 7.717 7.540 0.177 RESID 12 (G): N 115.582 115.582 110.810 4.772 RESID 12 (G): C 174.551 174.551 173.586 0.965 RESID 12 (G): CA 44.173 44.173 45.457 -1.284 RESID 12 (G): H 8.980 8.980 8.188 0.792 RESID 13 (R): N 119.199 119.199 118.474 0.725 RESID 13 (R): HA 5.167 5.167 4.058 1.109 RESID 13 (R): CA 54.347 54.347 56.664 -2.317 RESID 13 (R): CB 33.195 33.195 27.861 5.334 RESID 13 (R): H 7.082 7.082 8.220 -1.138 RESID 14 (R): C 175.104 175.104 174.564 0.540 RESID 14 (R): CB 33.751 33.751 31.239 2.511 N HA C CA CB H RESID 3 (R): -3.921 -0.085 -3.455 -2.422 -2.922 -0.291 RESID 4 (R): -5.390 0.205 ----- -0.024 4.352 -0.861 RESID 5 (L): ----- 0.312 ----- -3.394 4.507 ----- RESID 6 (F): 0.055 -0.520 0.678 2.691 -4.593 0.862 RESID 7 (A): 0.197 -0.148 2.289 3.550 -0.629 1.375 RESID 8 (N): -2.861 -0.218 -2.000 -0.824 0.168 -1.711 RESID 9 (Q): -8.793 -0.528 -3.581 1.389 0.722 -0.299 RESID 10 (L): -8.682 0.221 -3.489 -0.150 2.986 -0.220 RESID 11 (V): -5.435 0.162 0.309 -1.585 1.690 0.177 RESID 12 (G): 4.772 ----- 0.965 -1.284 ----- 0.792 RESID 13 (R): 0.725 1.109 ----- -2.317 5.334 -1.138 RESID 14 (R): ----- ----- 0.540 ----- 2.511 ----- DATA CS_STAT_INFO N RMS: 4.854 ppm Count: 11 Average Difference: 2.575 +/- 4.316 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 13 Average Difference: -0.038 +/- 0.597 ppm DATA CS_STAT_INFO C RMS: 2.308 ppm Count: 9 Average Difference: 0.860 +/- 2.272 ppm DATA CS_STAT_INFO CA RMS: 2.032 ppm Count: 12 Average Difference: 0.396 +/- 2.081 ppm DATA CS_STAT_INFO CB RMS: 3.240 ppm Count: 12 Average Difference: -0.919 +/- 3.245 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 11 Average Difference: 0.111 +/- 0.914 ppm