For BMRB entry 17797: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.463 0.207 RESID 2 (F): H 8.751 8.751 8.786 -0.035 RESID 3 (C): HA 4.366 4.366 4.086 0.280 RESID 3 (C): H 8.885 8.885 8.942 -0.057 RESID 4 (K): HA 4.040 4.040 3.831 0.209 RESID 4 (K): H 8.278 8.278 8.173 0.105 RESID 5 (G): H 9.033 9.033 8.496 0.537 RESID 6 (G): H 7.745 7.745 8.023 -0.278 RESID 7 (S): HA 4.793 4.793 4.365 0.428 RESID 7 (S): H 8.748 8.748 8.165 0.583 RESID 8 (C): HA 5.654 5.654 4.272 1.382 RESID 8 (C): H 8.799 8.799 8.893 -0.094 RESID 9 (H): HA 4.758 4.758 4.560 0.198 RESID 9 (H): H 9.427 9.427 8.293 1.134 RESID 10 (F): HA 4.550 4.550 4.223 0.327 RESID 10 (F): H 9.255 9.255 8.659 0.596 RESID 11 (G): H 8.642 8.642 8.161 0.481 RESID 12 (G): H 7.976 7.976 7.445 0.531 RESID 13 (C): HA 4.769 4.769 5.009 -0.240 RESID 13 (C): H 8.487 8.487 8.422 0.065 RESID 14 (P): HA 4.380 4.380 4.271 0.109 RESID 15 (S): HA 3.934 3.934 4.386 -0.452 RESID 15 (S): H 8.294 8.294 7.751 0.543 RESID 16 (H): HA 4.309 4.309 4.025 0.284 RESID 16 (H): H 8.331 8.331 7.861 0.470 RESID 17 (L): HA 4.429 4.429 3.980 0.449 RESID 17 (L): H 7.606 7.606 7.958 -0.352 RESID 18 (I): HA 4.347 4.347 4.095 0.252 RESID 18 (I): H 8.946 8.946 7.932 1.014 RESID 19 (K): HA 4.798 4.798 4.153 0.645 RESID 19 (K): H 8.568 8.568 8.702 -0.134 RESID 20 (V): HA 4.428 4.428 4.099 0.329 RESID 20 (V): H 8.803 8.803 8.394 0.409 RESID 21 (G): H 7.805 7.805 7.975 -0.170 RESID 22 (S): HA 5.031 5.031 4.858 0.173 RESID 22 (S): H 8.728 8.728 8.121 0.607 RESID 23 (C): HA 4.749 4.749 4.687 0.062 RESID 23 (C): H 8.094 8.094 8.819 -0.725 RESID 24 (F): HA 4.161 4.161 4.738 -0.577 RESID 24 (F): H 7.759 7.759 7.574 0.185 RESID 25 (G): H 8.254 8.254 7.729 0.525 RESID 26 (F): HA 4.373 4.373 4.689 -0.316 RESID 26 (F): H 8.271 8.271 7.913 0.358 RESID 27 (R): HA 4.574 4.574 4.834 -0.260 RESID 27 (R): H 7.063 7.063 8.388 -1.325 RESID 28 (S): HA 4.596 4.596 4.333 0.263 RESID 28 (S): H 9.136 9.136 8.415 0.721 RESID 29 (C): HA 4.846 4.846 4.463 0.383 RESID 29 (C): H 8.592 8.592 8.654 -0.062 RESID 30 (C): HA 5.514 5.514 5.349 0.165 RESID 30 (C): H 8.991 8.991 9.262 -0.271 RESID 31 (K): HA 4.746 4.746 4.710 0.036 RESID 31 (K): H 9.313 9.313 8.734 0.579 RESID 32 (W): HA 4.559 4.559 4.141 0.418 RESID 32 (W): H 8.387 8.387 8.557 -0.170 RESID 33 (P): HA 4.154 4.154 4.025 0.129 RESID 34 (W): HA 4.763 4.763 4.414 0.349 RESID 34 (W): H 6.993 6.993 7.169 -0.176 RESID 35 (N): HA 4.853 4.853 4.642 0.211 RESID 35 (N): H 7.914 7.914 7.990 -0.076 N HA C CA CB H RESID 3 (C): ----- 0.280 ----- ----- ----- -0.057 RESID 4 (K): ----- 0.209 ----- ----- ----- 0.105 RESID 5 (G): ----- ----- ----- ----- ----- 0.537 RESID 6 (G): ----- ----- ----- ----- ----- -0.278 RESID 7 (S): ----- 0.428 ----- ----- ----- 0.583 RESID 8 (C): ----- 1.382 ----- ----- ----- -0.094 RESID 9 (H): ----- 0.198 ----- ----- ----- 1.134 RESID 10 (F): ----- 0.327 ----- ----- ----- 0.596 RESID 11 (G): ----- ----- ----- ----- ----- 0.481 RESID 12 (G): ----- ----- ----- ----- ----- 0.531 RESID 13 (C): ----- -0.240 ----- ----- ----- 0.065 RESID 14 (P): ----- 0.109 ----- ----- ----- ----- RESID 15 (S): ----- -0.452 ----- ----- ----- 0.543 RESID 16 (H): ----- 0.284 ----- ----- ----- 0.470 RESID 17 (L): ----- 0.449 ----- ----- ----- -0.352 RESID 18 (I): ----- 0.252 ----- ----- ----- 1.014 RESID 19 (K): ----- 0.645 ----- ----- ----- -0.134 RESID 20 (V): ----- 0.329 ----- ----- ----- 0.409 RESID 21 (G): ----- ----- ----- ----- ----- -0.170 RESID 22 (S): ----- 0.173 ----- ----- ----- 0.607 RESID 23 (C): ----- 0.062 ----- ----- ----- -0.725 RESID 24 (F): ----- -0.577 ----- ----- ----- 0.185 RESID 25 (G): ----- ----- ----- ----- ----- 0.525 RESID 26 (F): ----- -0.316 ----- ----- ----- 0.358 RESID 27 (R): ----- -0.260 ----- ----- ----- -1.325 RESID 28 (S): ----- 0.263 ----- ----- ----- 0.721 RESID 29 (C): ----- 0.383 ----- ----- ----- -0.062 RESID 30 (C): ----- 0.165 ----- ----- ----- -0.271 RESID 31 (K): ----- 0.036 ----- ----- ----- 0.579 RESID 32 (W): ----- 0.418 ----- ----- ----- -0.170 RESID 33 (P): ----- 0.129 ----- ----- ----- ----- RESID 34 (W): ----- 0.349 ----- ----- ----- -0.176 RESID 35 (N): ----- 0.211 ----- ----- ----- -0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 40 Average Difference: -0.132 +/- 0.363 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 32 Average Difference: -0.172 +/- 0.505 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.732 -0.062 RESID 2 (F): H 8.751 8.751 9.250 -0.499 RESID 3 (C): HA 4.366 4.366 4.000 0.366 RESID 3 (C): H 8.885 8.885 9.026 -0.141 RESID 4 (K): HA 4.040 4.040 4.124 -0.084 RESID 4 (K): H 8.278 8.278 7.887 0.391 RESID 5 (G): H 9.033 9.033 8.749 0.284 RESID 6 (G): H 7.745 7.745 7.669 0.076 RESID 7 (S): HA 4.793 4.793 4.855 -0.062 RESID 7 (S): H 8.748 8.748 7.922 0.826 RESID 8 (C): HA 5.654 5.654 4.553 1.101 RESID 8 (C): H 8.799 8.799 8.893 -0.094 RESID 9 (H): HA 4.758 4.758 4.818 -0.060 RESID 9 (H): H 9.427 9.427 9.065 0.362 RESID 10 (F): HA 4.550 4.550 4.284 0.266 RESID 10 (F): H 9.255 9.255 8.950 0.305 RESID 11 (G): H 8.642 8.642 8.833 -0.191 RESID 12 (G): H 7.976 7.976 8.060 -0.084 RESID 13 (C): HA 4.769 4.769 4.513 0.256 RESID 13 (C): H 8.487 8.487 8.162 0.325 RESID 14 (P): HA 4.380 4.380 4.145 0.235 RESID 15 (S): HA 3.934 3.934 4.335 -0.401 RESID 15 (S): H 8.294 8.294 7.532 0.762 RESID 16 (H): HA 4.309 4.309 4.072 0.237 RESID 16 (H): H 8.331 8.331 7.749 0.582 RESID 17 (L): HA 4.429 4.429 3.986 0.443 RESID 17 (L): H 7.606 7.606 8.559 -0.953 RESID 18 (I): HA 4.347 4.347 4.471 -0.124 RESID 18 (I): H 8.946 8.946 8.136 0.810 RESID 19 (K): HA 4.798 4.798 4.520 0.278 RESID 19 (K): H 8.568 8.568 8.768 -0.200 RESID 20 (V): HA 4.428 4.428 4.153 0.275 RESID 20 (V): H 8.803 8.803 8.700 0.103 RESID 21 (G): H 7.805 7.805 8.156 -0.351 RESID 22 (S): HA 5.031 5.031 5.056 -0.025 RESID 22 (S): H 8.728 8.728 8.196 0.532 RESID 23 (C): HA 4.749 4.749 4.665 0.084 RESID 23 (C): H 8.094 8.094 8.841 -0.747 RESID 24 (F): HA 4.161 4.161 4.404 -0.243 RESID 24 (F): H 7.759 7.759 8.655 -0.896 RESID 25 (G): H 8.254 8.254 8.240 0.014 RESID 26 (F): HA 4.373 4.373 4.419 -0.046 RESID 26 (F): H 8.271 8.271 8.523 -0.252 RESID 27 (R): HA 4.574 4.574 4.014 0.560 RESID 27 (R): H 7.063 7.063 7.432 -0.369 RESID 28 (S): HA 4.596 4.596 4.333 0.263 RESID 28 (S): H 9.136 9.136 8.278 0.858 RESID 29 (C): HA 4.846 4.846 4.415 0.431 RESID 29 (C): H 8.592 8.592 8.557 0.035 RESID 30 (C): HA 5.514 5.514 5.579 -0.065 RESID 30 (C): H 8.991 8.991 8.986 0.005 RESID 31 (K): HA 4.746 4.746 4.615 0.131 RESID 31 (K): H 9.313 9.313 8.085 1.228 RESID 32 (W): HA 4.559 4.559 4.584 -0.025 RESID 32 (W): H 8.387 8.387 8.579 -0.192 RESID 33 (P): HA 4.154 4.154 4.483 -0.329 RESID 34 (W): HA 4.763 4.763 4.624 0.139 RESID 34 (W): H 6.993 6.993 7.970 -0.977 RESID 35 (N): HA 4.853 4.853 4.718 0.135 RESID 35 (N): H 7.914 7.914 8.015 -0.101 N HA C CA CB H RESID 3 (C): ----- 0.366 ----- ----- ----- -0.141 RESID 4 (K): ----- -0.084 ----- ----- ----- 0.391 RESID 5 (G): ----- ----- ----- ----- ----- 0.284 RESID 6 (G): ----- ----- ----- ----- ----- 0.076 RESID 7 (S): ----- -0.062 ----- ----- ----- 0.826 RESID 8 (C): ----- 1.101 ----- ----- ----- -0.094 RESID 9 (H): ----- -0.060 ----- ----- ----- 0.362 RESID 10 (F): ----- 0.266 ----- ----- ----- 0.305 RESID 11 (G): ----- ----- ----- ----- ----- -0.191 RESID 12 (G): ----- ----- ----- ----- ----- -0.084 RESID 13 (C): ----- 0.256 ----- ----- ----- 0.325 RESID 14 (P): ----- 0.235 ----- ----- ----- ----- RESID 15 (S): ----- -0.401 ----- ----- ----- 0.762 RESID 16 (H): ----- 0.237 ----- ----- ----- 0.582 RESID 17 (L): ----- 0.443 ----- ----- ----- -0.953 RESID 18 (I): ----- -0.124 ----- ----- ----- 0.810 RESID 19 (K): ----- 0.278 ----- ----- ----- -0.200 RESID 20 (V): ----- 0.275 ----- ----- ----- 0.103 RESID 21 (G): ----- ----- ----- ----- ----- -0.351 RESID 22 (S): ----- -0.025 ----- ----- ----- 0.532 RESID 23 (C): ----- 0.084 ----- ----- ----- -0.747 RESID 24 (F): ----- -0.243 ----- ----- ----- -0.896 RESID 25 (G): ----- ----- ----- ----- ----- 0.014 RESID 26 (F): ----- -0.046 ----- ----- ----- -0.252 RESID 27 (R): ----- 0.560 ----- ----- ----- -0.369 RESID 28 (S): ----- 0.263 ----- ----- ----- 0.858 RESID 29 (C): ----- 0.431 ----- ----- ----- 0.035 RESID 30 (C): ----- -0.065 ----- ----- ----- 0.005 RESID 31 (K): ----- 0.131 ----- ----- ----- 1.228 RESID 32 (W): ----- -0.025 ----- ----- ----- -0.192 RESID 33 (P): ----- -0.329 ----- ----- ----- ----- RESID 34 (W): ----- 0.139 ----- ----- ----- -0.977 RESID 35 (N): ----- 0.135 ----- ----- ----- -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 40 Average Difference: -0.123 +/- 0.311 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 32 Average Difference: -0.045 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.403 0.267 RESID 2 (F): H 8.751 8.751 8.858 -0.107 RESID 3 (C): HA 4.366 4.366 4.268 0.098 RESID 3 (C): H 8.885 8.885 8.660 0.225 RESID 4 (K): HA 4.040 4.040 3.835 0.205 RESID 4 (K): H 8.278 8.278 8.983 -0.705 RESID 5 (G): H 9.033 9.033 8.278 0.755 RESID 6 (G): H 7.745 7.745 7.744 0.001 RESID 7 (S): HA 4.793 4.793 4.491 0.302 RESID 7 (S): H 8.748 8.748 8.600 0.148 RESID 8 (C): HA 5.654 5.654 4.393 1.261 RESID 8 (C): H 8.799 8.799 8.859 -0.060 RESID 9 (H): HA 4.758 4.758 4.371 0.387 RESID 9 (H): H 9.427 9.427 8.394 1.033 RESID 10 (F): HA 4.550 4.550 4.359 0.191 RESID 10 (F): H 9.255 9.255 8.321 0.934 RESID 11 (G): H 8.642 8.642 8.353 0.289 RESID 12 (G): H 7.976 7.976 7.570 0.406 RESID 13 (C): HA 4.769 4.769 4.745 0.024 RESID 13 (C): H 8.487 8.487 8.198 0.289 RESID 14 (P): HA 4.380 4.380 4.182 0.198 RESID 15 (S): HA 3.934 3.934 4.244 -0.310 RESID 15 (S): H 8.294 8.294 7.237 1.057 RESID 16 (H): HA 4.309 4.309 4.120 0.189 RESID 16 (H): H 8.331 8.331 7.701 0.630 RESID 17 (L): HA 4.429 4.429 4.063 0.366 RESID 17 (L): H 7.606 7.606 7.885 -0.279 RESID 18 (I): HA 4.347 4.347 3.915 0.432 RESID 18 (I): H 8.946 8.946 7.764 1.182 RESID 19 (K): HA 4.798 4.798 4.257 0.541 RESID 19 (K): H 8.568 8.568 8.422 0.146 RESID 20 (V): HA 4.428 4.428 4.591 -0.163 RESID 20 (V): H 8.803 8.803 8.734 0.069 RESID 21 (G): H 7.805 7.805 7.597 0.208 RESID 22 (S): HA 5.031 5.031 4.759 0.272 RESID 22 (S): H 8.728 8.728 8.020 0.708 RESID 23 (C): HA 4.749 4.749 4.889 -0.140 RESID 23 (C): H 8.094 8.094 8.636 -0.542 RESID 24 (F): HA 4.161 4.161 4.264 -0.103 RESID 24 (F): H 7.759 7.759 8.674 -0.915 RESID 25 (G): H 8.254 8.254 8.335 -0.081 RESID 26 (F): HA 4.373 4.373 3.996 0.377 RESID 26 (F): H 8.271 8.271 8.116 0.155 RESID 27 (R): HA 4.574 4.574 4.533 0.041 RESID 27 (R): H 7.063 7.063 8.158 -1.095 RESID 28 (S): HA 4.596 4.596 4.154 0.442 RESID 28 (S): H 9.136 9.136 7.941 1.195 RESID 29 (C): HA 4.846 4.846 4.530 0.316 RESID 29 (C): H 8.592 8.592 8.432 0.160 RESID 30 (C): HA 5.514 5.514 5.474 0.040 RESID 30 (C): H 8.991 8.991 9.154 -0.163 RESID 31 (K): HA 4.746 4.746 4.856 -0.110 RESID 31 (K): H 9.313 9.313 8.824 0.489 RESID 32 (W): HA 4.559 4.559 4.702 -0.143 RESID 32 (W): H 8.387 8.387 8.861 -0.474 RESID 33 (P): HA 4.154 4.154 4.113 0.041 RESID 34 (W): HA 4.763 4.763 4.636 0.127 RESID 34 (W): H 6.993 6.993 8.119 -1.126 RESID 35 (N): HA 4.853 4.853 4.573 0.280 RESID 35 (N): H 7.914 7.914 8.342 -0.428 N HA C CA CB H RESID 3 (C): ----- 0.098 ----- ----- ----- 0.225 RESID 4 (K): ----- 0.205 ----- ----- ----- -0.705 RESID 5 (G): ----- ----- ----- ----- ----- 0.755 RESID 6 (G): ----- ----- ----- ----- ----- 0.001 RESID 7 (S): ----- 0.302 ----- ----- ----- 0.148 RESID 8 (C): ----- 1.261 ----- ----- ----- -0.060 RESID 9 (H): ----- 0.387 ----- ----- ----- 1.033 RESID 10 (F): ----- 0.191 ----- ----- ----- 0.934 RESID 11 (G): ----- ----- ----- ----- ----- 0.289 RESID 12 (G): ----- ----- ----- ----- ----- 0.406 RESID 13 (C): ----- 0.024 ----- ----- ----- 0.289 RESID 14 (P): ----- 0.198 ----- ----- ----- ----- RESID 15 (S): ----- -0.310 ----- ----- ----- 1.057 RESID 16 (H): ----- 0.189 ----- ----- ----- 0.630 RESID 17 (L): ----- 0.366 ----- ----- ----- -0.279 RESID 18 (I): ----- 0.432 ----- ----- ----- 1.182 RESID 19 (K): ----- 0.541 ----- ----- ----- 0.146 RESID 20 (V): ----- -0.163 ----- ----- ----- 0.069 RESID 21 (G): ----- ----- ----- ----- ----- 0.208 RESID 22 (S): ----- 0.272 ----- ----- ----- 0.708 RESID 23 (C): ----- -0.140 ----- ----- ----- -0.542 RESID 24 (F): ----- -0.103 ----- ----- ----- -0.915 RESID 25 (G): ----- ----- ----- ----- ----- -0.081 RESID 26 (F): ----- 0.377 ----- ----- ----- 0.155 RESID 27 (R): ----- 0.041 ----- ----- ----- -1.095 RESID 28 (S): ----- 0.442 ----- ----- ----- 1.195 RESID 29 (C): ----- 0.316 ----- ----- ----- 0.160 RESID 30 (C): ----- 0.040 ----- ----- ----- -0.163 RESID 31 (K): ----- -0.110 ----- ----- ----- 0.489 RESID 32 (W): ----- -0.143 ----- ----- ----- -0.474 RESID 33 (P): ----- 0.041 ----- ----- ----- ----- RESID 34 (W): ----- 0.127 ----- ----- ----- -1.126 RESID 35 (N): ----- 0.280 ----- ----- ----- -0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 40 Average Difference: -0.180 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 32 Average Difference: -0.128 +/- 0.628 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.896 -0.226 RESID 2 (F): H 8.751 8.751 8.420 0.331 RESID 3 (C): HA 4.366 4.366 4.042 0.324 RESID 3 (C): H 8.885 8.885 8.362 0.523 RESID 4 (K): HA 4.040 4.040 4.092 -0.052 RESID 4 (K): H 8.278 8.278 8.714 -0.436 RESID 5 (G): H 9.033 9.033 8.394 0.639 RESID 6 (G): H 7.745 7.745 7.506 0.239 RESID 7 (S): HA 4.793 4.793 5.145 -0.352 RESID 7 (S): H 8.748 8.748 8.412 0.336 RESID 8 (C): HA 5.654 5.654 4.273 1.381 RESID 8 (C): H 8.799 8.799 9.226 -0.427 RESID 9 (H): HA 4.758 4.758 4.557 0.201 RESID 9 (H): H 9.427 9.427 8.316 1.111 RESID 10 (F): HA 4.550 4.550 4.399 0.151 RESID 10 (F): H 9.255 9.255 8.564 0.691 RESID 11 (G): H 8.642 8.642 8.427 0.215 RESID 12 (G): H 7.976 7.976 7.611 0.365 RESID 13 (C): HA 4.769 4.769 4.813 -0.044 RESID 13 (C): H 8.487 8.487 8.234 0.253 RESID 14 (P): HA 4.380 4.380 4.244 0.136 RESID 15 (S): HA 3.934 3.934 4.401 -0.467 RESID 15 (S): H 8.294 8.294 7.360 0.934 RESID 16 (H): HA 4.309 4.309 4.525 -0.216 RESID 16 (H): H 8.331 8.331 8.551 -0.220 RESID 17 (L): HA 4.429 4.429 3.841 0.588 RESID 17 (L): H 7.606 7.606 7.497 0.109 RESID 18 (I): HA 4.347 4.347 4.075 0.272 RESID 18 (I): H 8.946 8.946 8.208 0.738 RESID 19 (K): HA 4.798 4.798 4.379 0.419 RESID 19 (K): H 8.568 8.568 8.357 0.211 RESID 20 (V): HA 4.428 4.428 4.472 -0.044 RESID 20 (V): H 8.803 8.803 8.878 -0.075 RESID 21 (G): H 7.805 7.805 7.353 0.452 RESID 22 (S): HA 5.031 5.031 4.738 0.293 RESID 22 (S): H 8.728 8.728 8.306 0.422 RESID 23 (C): HA 4.749 4.749 4.748 0.001 RESID 23 (C): H 8.094 8.094 8.233 -0.139 RESID 24 (F): HA 4.161 4.161 4.409 -0.248 RESID 24 (F): H 7.759 7.759 8.461 -0.702 RESID 25 (G): H 8.254 8.254 8.240 0.014 RESID 26 (F): HA 4.373 4.373 4.709 -0.336 RESID 26 (F): H 8.271 8.271 8.355 -0.084 RESID 27 (R): HA 4.574 4.574 4.538 0.036 RESID 27 (R): H 7.063 7.063 8.020 -0.957 RESID 28 (S): HA 4.596 4.596 4.143 0.453 RESID 28 (S): H 9.136 9.136 8.358 0.778 RESID 29 (C): HA 4.846 4.846 4.326 0.520 RESID 29 (C): H 8.592 8.592 8.377 0.215 RESID 30 (C): HA 5.514 5.514 5.044 0.470 RESID 30 (C): H 8.991 8.991 9.073 -0.082 RESID 31 (K): HA 4.746 4.746 4.653 0.093 RESID 31 (K): H 9.313 9.313 8.607 0.706 RESID 32 (W): HA 4.559 4.559 4.456 0.103 RESID 32 (W): H 8.387 8.387 8.844 -0.457 RESID 33 (P): HA 4.154 4.154 4.142 0.012 RESID 34 (W): HA 4.763 4.763 4.875 -0.112 RESID 34 (W): H 6.993 6.993 7.917 -0.924 RESID 35 (N): HA 4.853 4.853 4.893 -0.040 RESID 35 (N): H 7.914 7.914 8.071 -0.157 N HA C CA CB H RESID 3 (C): ----- 0.324 ----- ----- ----- 0.523 RESID 4 (K): ----- -0.052 ----- ----- ----- -0.436 RESID 5 (G): ----- ----- ----- ----- ----- 0.639 RESID 6 (G): ----- ----- ----- ----- ----- 0.239 RESID 7 (S): ----- -0.352 ----- ----- ----- 0.336 RESID 8 (C): ----- 1.381 ----- ----- ----- -0.427 RESID 9 (H): ----- 0.201 ----- ----- ----- 1.111 RESID 10 (F): ----- 0.151 ----- ----- ----- 0.691 RESID 11 (G): ----- ----- ----- ----- ----- 0.215 RESID 12 (G): ----- ----- ----- ----- ----- 0.365 RESID 13 (C): ----- -0.044 ----- ----- ----- 0.253 RESID 14 (P): ----- 0.136 ----- ----- ----- ----- RESID 15 (S): ----- -0.467 ----- ----- ----- 0.934 RESID 16 (H): ----- -0.216 ----- ----- ----- -0.220 RESID 17 (L): ----- 0.588 ----- ----- ----- 0.109 RESID 18 (I): ----- 0.272 ----- ----- ----- 0.738 RESID 19 (K): ----- 0.419 ----- ----- ----- 0.211 RESID 20 (V): ----- -0.044 ----- ----- ----- -0.075 RESID 21 (G): ----- ----- ----- ----- ----- 0.452 RESID 22 (S): ----- 0.293 ----- ----- ----- 0.422 RESID 23 (C): ----- 0.001 ----- ----- ----- -0.139 RESID 24 (F): ----- -0.248 ----- ----- ----- -0.702 RESID 25 (G): ----- ----- ----- ----- ----- 0.014 RESID 26 (F): ----- -0.336 ----- ----- ----- -0.084 RESID 27 (R): ----- 0.036 ----- ----- ----- -0.957 RESID 28 (S): ----- 0.453 ----- ----- ----- 0.778 RESID 29 (C): ----- 0.520 ----- ----- ----- 0.215 RESID 30 (C): ----- 0.470 ----- ----- ----- -0.082 RESID 31 (K): ----- 0.093 ----- ----- ----- 0.706 RESID 32 (W): ----- 0.103 ----- ----- ----- -0.457 RESID 33 (P): ----- 0.012 ----- ----- ----- ----- RESID 34 (W): ----- -0.112 ----- ----- ----- -0.924 RESID 35 (N): ----- -0.040 ----- ----- ----- -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 40 Average Difference: -0.111 +/- 0.339 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 32 Average Difference: -0.144 +/- 0.515 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.726 -0.056 RESID 2 (F): H 8.751 8.751 9.020 -0.269 RESID 3 (C): HA 4.366 4.366 4.215 0.151 RESID 3 (C): H 8.885 8.885 8.492 0.393 RESID 4 (K): HA 4.040 4.040 4.083 -0.043 RESID 4 (K): H 8.278 8.278 8.236 0.042 RESID 5 (G): H 9.033 9.033 8.462 0.571 RESID 6 (G): H 7.745 7.745 7.251 0.494 RESID 7 (S): HA 4.793 4.793 5.033 -0.240 RESID 7 (S): H 8.748 8.748 8.533 0.215 RESID 8 (C): HA 5.654 5.654 4.261 1.393 RESID 8 (C): H 8.799 8.799 9.099 -0.300 RESID 9 (H): HA 4.758 4.758 4.532 0.226 RESID 9 (H): H 9.427 9.427 8.658 0.769 RESID 10 (F): HA 4.550 4.550 4.644 -0.094 RESID 10 (F): H 9.255 9.255 7.678 1.577 RESID 11 (G): H 8.642 8.642 8.164 0.478 RESID 12 (G): H 7.976 7.976 7.798 0.178 RESID 13 (C): HA 4.769 4.769 4.456 0.313 RESID 13 (C): H 8.487 8.487 8.357 0.130 RESID 14 (P): HA 4.380 4.380 4.256 0.124 RESID 15 (S): HA 3.934 3.934 4.080 -0.146 RESID 15 (S): H 8.294 8.294 8.515 -0.221 RESID 16 (H): HA 4.309 4.309 4.564 -0.255 RESID 16 (H): H 8.331 8.331 8.135 0.196 RESID 17 (L): HA 4.429 4.429 3.865 0.564 RESID 17 (L): H 7.606 7.606 7.459 0.147 RESID 18 (I): HA 4.347 4.347 4.007 0.340 RESID 18 (I): H 8.946 8.946 8.647 0.299 RESID 19 (K): HA 4.798 4.798 4.100 0.698 RESID 19 (K): H 8.568 8.568 8.590 -0.022 RESID 20 (V): HA 4.428 4.428 3.929 0.499 RESID 20 (V): H 8.803 8.803 9.083 -0.280 RESID 21 (G): H 7.805 7.805 7.442 0.363 RESID 22 (S): HA 5.031 5.031 4.827 0.204 RESID 22 (S): H 8.728 8.728 8.324 0.404 RESID 23 (C): HA 4.749 4.749 4.467 0.282 RESID 23 (C): H 8.094 8.094 8.215 -0.121 RESID 24 (F): HA 4.161 4.161 4.587 -0.426 RESID 24 (F): H 7.759 7.759 7.758 0.001 RESID 25 (G): H 8.254 8.254 8.358 -0.104 RESID 26 (F): HA 4.373 4.373 3.947 0.426 RESID 26 (F): H 8.271 8.271 8.126 0.145 RESID 27 (R): HA 4.574 4.574 4.526 0.048 RESID 27 (R): H 7.063 7.063 7.326 -0.263 RESID 28 (S): HA 4.596 4.596 4.672 -0.076 RESID 28 (S): H 9.136 9.136 8.571 0.565 RESID 29 (C): HA 4.846 4.846 4.577 0.269 RESID 29 (C): H 8.592 8.592 8.380 0.212 RESID 30 (C): HA 5.514 5.514 4.904 0.610 RESID 30 (C): H 8.991 8.991 9.177 -0.186 RESID 31 (K): HA 4.746 4.746 4.587 0.159 RESID 31 (K): H 9.313 9.313 8.557 0.756 RESID 32 (W): HA 4.559 4.559 4.468 0.091 RESID 32 (W): H 8.387 8.387 8.902 -0.515 RESID 33 (P): HA 4.154 4.154 4.051 0.103 RESID 34 (W): HA 4.763 4.763 4.839 -0.076 RESID 34 (W): H 6.993 6.993 7.902 -0.909 RESID 35 (N): HA 4.853 4.853 4.684 0.169 RESID 35 (N): H 7.914 7.914 8.002 -0.088 N HA C CA CB H RESID 3 (C): ----- 0.151 ----- ----- ----- 0.393 RESID 4 (K): ----- -0.043 ----- ----- ----- 0.042 RESID 5 (G): ----- ----- ----- ----- ----- 0.571 RESID 6 (G): ----- ----- ----- ----- ----- 0.494 RESID 7 (S): ----- -0.240 ----- ----- ----- 0.215 RESID 8 (C): ----- 1.393 ----- ----- ----- -0.300 RESID 9 (H): ----- 0.226 ----- ----- ----- 0.769 RESID 10 (F): ----- -0.094 ----- ----- ----- 1.577 RESID 11 (G): ----- ----- ----- ----- ----- 0.478 RESID 12 (G): ----- ----- ----- ----- ----- 0.178 RESID 13 (C): ----- 0.313 ----- ----- ----- 0.130 RESID 14 (P): ----- 0.124 ----- ----- ----- ----- RESID 15 (S): ----- -0.146 ----- ----- ----- -0.221 RESID 16 (H): ----- -0.255 ----- ----- ----- 0.196 RESID 17 (L): ----- 0.564 ----- ----- ----- 0.147 RESID 18 (I): ----- 0.340 ----- ----- ----- 0.299 RESID 19 (K): ----- 0.698 ----- ----- ----- -0.022 RESID 20 (V): ----- 0.499 ----- ----- ----- -0.280 RESID 21 (G): ----- ----- ----- ----- ----- 0.363 RESID 22 (S): ----- 0.204 ----- ----- ----- 0.404 RESID 23 (C): ----- 0.282 ----- ----- ----- -0.121 RESID 24 (F): ----- -0.426 ----- ----- ----- 0.001 RESID 25 (G): ----- ----- ----- ----- ----- -0.104 RESID 26 (F): ----- 0.426 ----- ----- ----- 0.145 RESID 27 (R): ----- 0.048 ----- ----- ----- -0.263 RESID 28 (S): ----- -0.076 ----- ----- ----- 0.565 RESID 29 (C): ----- 0.269 ----- ----- ----- 0.212 RESID 30 (C): ----- 0.610 ----- ----- ----- -0.186 RESID 31 (K): ----- 0.159 ----- ----- ----- 0.756 RESID 32 (W): ----- 0.091 ----- ----- ----- -0.515 RESID 33 (P): ----- 0.103 ----- ----- ----- ----- RESID 34 (W): ----- -0.076 ----- ----- ----- -0.909 RESID 35 (N): ----- 0.169 ----- ----- ----- -0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 40 Average Difference: -0.155 +/- 0.342 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 32 Average Difference: -0.146 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.409 0.261 RESID 2 (F): H 8.751 8.751 8.802 -0.051 RESID 3 (C): HA 4.366 4.366 4.210 0.156 RESID 3 (C): H 8.885 8.885 9.116 -0.231 RESID 4 (K): HA 4.040 4.040 3.943 0.097 RESID 4 (K): H 8.278 8.278 8.519 -0.241 RESID 5 (G): H 9.033 9.033 7.828 1.205 RESID 6 (G): H 7.745 7.745 7.333 0.412 RESID 7 (S): HA 4.793 4.793 4.304 0.489 RESID 7 (S): H 8.748 8.748 8.476 0.272 RESID 8 (C): HA 5.654 5.654 4.353 1.301 RESID 8 (C): H 8.799 8.799 8.451 0.348 RESID 9 (H): HA 4.758 4.758 4.306 0.452 RESID 9 (H): H 9.427 9.427 8.783 0.644 RESID 10 (F): HA 4.550 4.550 4.340 0.210 RESID 10 (F): H 9.255 9.255 8.534 0.721 RESID 11 (G): H 8.642 8.642 8.041 0.601 RESID 12 (G): H 7.976 7.976 8.143 -0.167 RESID 13 (C): HA 4.769 4.769 4.420 0.349 RESID 13 (C): H 8.487 8.487 7.971 0.516 RESID 14 (P): HA 4.380 4.380 4.280 0.100 RESID 15 (S): HA 3.934 3.934 4.077 -0.143 RESID 15 (S): H 8.294 8.294 8.643 -0.350 RESID 16 (H): HA 4.309 4.309 4.791 -0.482 RESID 16 (H): H 8.331 8.331 7.661 0.670 RESID 17 (L): HA 4.429 4.429 3.806 0.623 RESID 17 (L): H 7.606 7.606 7.099 0.507 RESID 18 (I): HA 4.347 4.347 4.047 0.300 RESID 18 (I): H 8.946 8.946 7.884 1.062 RESID 19 (K): HA 4.798 4.798 4.315 0.483 RESID 19 (K): H 8.568 8.568 8.731 -0.163 RESID 20 (V): HA 4.428 4.428 4.072 0.356 RESID 20 (V): H 8.803 8.803 8.321 0.482 RESID 21 (G): H 7.805 7.805 8.129 -0.324 RESID 22 (S): HA 5.031 5.031 4.918 0.113 RESID 22 (S): H 8.728 8.728 8.172 0.556 RESID 23 (C): HA 4.749 4.749 4.320 0.429 RESID 23 (C): H 8.094 8.094 9.003 -0.909 RESID 24 (F): HA 4.161 4.161 4.585 -0.424 RESID 24 (F): H 7.759 7.759 7.880 -0.121 RESID 25 (G): H 8.254 8.254 7.386 0.868 RESID 26 (F): HA 4.373 4.373 4.053 0.320 RESID 26 (F): H 8.271 8.271 8.458 -0.187 RESID 27 (R): HA 4.574 4.574 4.145 0.429 RESID 27 (R): H 7.063 7.063 8.384 -1.321 RESID 28 (S): HA 4.596 4.596 4.497 0.099 RESID 28 (S): H 9.136 9.136 8.262 0.874 RESID 29 (C): HA 4.846 4.846 4.428 0.418 RESID 29 (C): H 8.592 8.592 8.532 0.060 RESID 30 (C): HA 5.514 5.514 4.638 0.876 RESID 30 (C): H 8.991 8.991 8.912 0.079 RESID 31 (K): HA 4.746 4.746 4.568 0.178 RESID 31 (K): H 9.313 9.313 7.724 1.589 RESID 32 (W): HA 4.559 4.559 4.510 0.049 RESID 32 (W): H 8.387 8.387 8.805 -0.418 RESID 33 (P): HA 4.154 4.154 4.023 0.131 RESID 34 (W): HA 4.763 4.763 4.916 -0.153 RESID 34 (W): H 6.993 6.993 7.182 -0.189 RESID 35 (N): HA 4.853 4.853 4.698 0.155 RESID 35 (N): H 7.914 7.914 8.105 -0.192 N HA C CA CB H RESID 3 (C): ----- 0.156 ----- ----- ----- -0.231 RESID 4 (K): ----- 0.097 ----- ----- ----- -0.241 RESID 5 (G): ----- ----- ----- ----- ----- 1.205 RESID 6 (G): ----- ----- ----- ----- ----- 0.412 RESID 7 (S): ----- 0.489 ----- ----- ----- 0.272 RESID 8 (C): ----- 1.301 ----- ----- ----- 0.348 RESID 9 (H): ----- 0.452 ----- ----- ----- 0.644 RESID 10 (F): ----- 0.210 ----- ----- ----- 0.721 RESID 11 (G): ----- ----- ----- ----- ----- 0.601 RESID 12 (G): ----- ----- ----- ----- ----- -0.167 RESID 13 (C): ----- 0.349 ----- ----- ----- 0.516 RESID 14 (P): ----- 0.100 ----- ----- ----- ----- RESID 15 (S): ----- -0.143 ----- ----- ----- -0.350 RESID 16 (H): ----- -0.482 ----- ----- ----- 0.670 RESID 17 (L): ----- 0.623 ----- ----- ----- 0.507 RESID 18 (I): ----- 0.300 ----- ----- ----- 1.062 RESID 19 (K): ----- 0.483 ----- ----- ----- -0.163 RESID 20 (V): ----- 0.356 ----- ----- ----- 0.482 RESID 21 (G): ----- ----- ----- ----- ----- -0.324 RESID 22 (S): ----- 0.113 ----- ----- ----- 0.556 RESID 23 (C): ----- 0.429 ----- ----- ----- -0.909 RESID 24 (F): ----- -0.424 ----- ----- ----- -0.121 RESID 25 (G): ----- ----- ----- ----- ----- 0.868 RESID 26 (F): ----- 0.320 ----- ----- ----- -0.187 RESID 27 (R): ----- 0.429 ----- ----- ----- -1.321 RESID 28 (S): ----- 0.099 ----- ----- ----- 0.874 RESID 29 (C): ----- 0.418 ----- ----- ----- 0.060 RESID 30 (C): ----- 0.876 ----- ----- ----- 0.079 RESID 31 (K): ----- 0.178 ----- ----- ----- 1.589 RESID 32 (W): ----- 0.049 ----- ----- ----- -0.418 RESID 33 (P): ----- 0.131 ----- ----- ----- ----- RESID 34 (W): ----- -0.153 ----- ----- ----- -0.189 RESID 35 (N): ----- 0.155 ----- ----- ----- -0.192 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 40 Average Difference: -0.184 +/- 0.350 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 32 Average Difference: -0.206 +/- 0.615 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.758 -0.088 RESID 2 (F): H 8.751 8.751 7.968 0.783 RESID 3 (C): HA 4.366 4.366 4.179 0.187 RESID 3 (C): H 8.885 8.885 7.788 1.097 RESID 4 (K): HA 4.040 4.040 3.902 0.138 RESID 4 (K): H 8.278 8.278 8.450 -0.172 RESID 5 (G): H 9.033 9.033 8.248 0.785 RESID 6 (G): H 7.745 7.745 7.829 -0.084 RESID 7 (S): HA 4.793 4.793 4.573 0.220 RESID 7 (S): H 8.748 8.748 8.489 0.259 RESID 8 (C): HA 5.654 5.654 4.568 1.086 RESID 8 (C): H 8.799 8.799 8.815 -0.016 RESID 9 (H): HA 4.758 4.758 4.341 0.417 RESID 9 (H): H 9.427 9.427 8.785 0.642 RESID 10 (F): HA 4.550 4.550 4.652 -0.102 RESID 10 (F): H 9.255 9.255 8.697 0.558 RESID 11 (G): H 8.642 8.642 8.328 0.314 RESID 12 (G): H 7.976 7.976 8.079 -0.103 RESID 13 (C): HA 4.769 4.769 4.552 0.217 RESID 13 (C): H 8.487 8.487 7.983 0.504 RESID 14 (P): HA 4.380 4.380 4.075 0.305 RESID 15 (S): HA 3.934 3.934 4.328 -0.394 RESID 15 (S): H 8.294 8.294 7.218 1.076 RESID 16 (H): HA 4.309 4.309 4.478 -0.169 RESID 16 (H): H 8.331 8.331 8.153 0.178 RESID 17 (L): HA 4.429 4.429 3.845 0.584 RESID 17 (L): H 7.606 7.606 7.433 0.173 RESID 18 (I): HA 4.347 4.347 4.066 0.281 RESID 18 (I): H 8.946 8.946 8.335 0.611 RESID 19 (K): HA 4.798 4.798 4.490 0.308 RESID 19 (K): H 8.568 8.568 8.386 0.182 RESID 20 (V): HA 4.428 4.428 3.780 0.648 RESID 20 (V): H 8.803 8.803 8.663 0.140 RESID 21 (G): H 7.805 7.805 7.358 0.447 RESID 22 (S): HA 5.031 5.031 4.847 0.184 RESID 22 (S): H 8.728 8.728 7.832 0.896 RESID 23 (C): HA 4.749 4.749 4.741 0.008 RESID 23 (C): H 8.094 8.094 8.749 -0.655 RESID 24 (F): HA 4.161 4.161 4.361 -0.200 RESID 24 (F): H 7.759 7.759 8.913 -1.154 RESID 25 (G): H 8.254 8.254 8.588 -0.334 RESID 26 (F): HA 4.373 4.373 3.938 0.435 RESID 26 (F): H 8.271 8.271 8.245 0.026 RESID 27 (R): HA 4.574 4.574 4.352 0.222 RESID 27 (R): H 7.063 7.063 7.668 -0.605 RESID 28 (S): HA 4.596 4.596 4.034 0.562 RESID 28 (S): H 9.136 9.136 7.910 1.226 RESID 29 (C): HA 4.846 4.846 4.204 0.642 RESID 29 (C): H 8.592 8.592 8.483 0.109 RESID 30 (C): HA 5.514 5.514 5.037 0.477 RESID 30 (C): H 8.991 8.991 8.840 0.151 RESID 31 (K): HA 4.746 4.746 4.653 0.093 RESID 31 (K): H 9.313 9.313 8.051 1.262 RESID 32 (W): HA 4.559 4.559 4.437 0.122 RESID 32 (W): H 8.387 8.387 8.624 -0.237 RESID 33 (P): HA 4.154 4.154 4.302 -0.148 RESID 34 (W): HA 4.763 4.763 4.844 -0.081 RESID 34 (W): H 6.993 6.993 7.941 -0.948 RESID 35 (N): HA 4.853 4.853 4.848 0.005 RESID 35 (N): H 7.914 7.914 8.436 -0.522 N HA C CA CB H RESID 3 (C): ----- 0.187 ----- ----- ----- 1.097 RESID 4 (K): ----- 0.138 ----- ----- ----- -0.172 RESID 5 (G): ----- ----- ----- ----- ----- 0.785 RESID 6 (G): ----- ----- ----- ----- ----- -0.084 RESID 7 (S): ----- 0.220 ----- ----- ----- 0.259 RESID 8 (C): ----- 1.086 ----- ----- ----- -0.016 RESID 9 (H): ----- 0.417 ----- ----- ----- 0.642 RESID 10 (F): ----- -0.102 ----- ----- ----- 0.558 RESID 11 (G): ----- ----- ----- ----- ----- 0.314 RESID 12 (G): ----- ----- ----- ----- ----- -0.103 RESID 13 (C): ----- 0.217 ----- ----- ----- 0.504 RESID 14 (P): ----- 0.305 ----- ----- ----- ----- RESID 15 (S): ----- -0.394 ----- ----- ----- 1.076 RESID 16 (H): ----- -0.169 ----- ----- ----- 0.178 RESID 17 (L): ----- 0.584 ----- ----- ----- 0.173 RESID 18 (I): ----- 0.281 ----- ----- ----- 0.611 RESID 19 (K): ----- 0.308 ----- ----- ----- 0.182 RESID 20 (V): ----- 0.648 ----- ----- ----- 0.140 RESID 21 (G): ----- ----- ----- ----- ----- 0.447 RESID 22 (S): ----- 0.184 ----- ----- ----- 0.896 RESID 23 (C): ----- 0.008 ----- ----- ----- -0.655 RESID 24 (F): ----- -0.200 ----- ----- ----- -1.154 RESID 25 (G): ----- ----- ----- ----- ----- -0.334 RESID 26 (F): ----- 0.435 ----- ----- ----- 0.026 RESID 27 (R): ----- 0.222 ----- ----- ----- -0.605 RESID 28 (S): ----- 0.562 ----- ----- ----- 1.226 RESID 29 (C): ----- 0.642 ----- ----- ----- 0.109 RESID 30 (C): ----- 0.477 ----- ----- ----- 0.151 RESID 31 (K): ----- 0.093 ----- ----- ----- 1.262 RESID 32 (W): ----- 0.122 ----- ----- ----- -0.237 RESID 33 (P): ----- -0.148 ----- ----- ----- ----- RESID 34 (W): ----- -0.081 ----- ----- ----- -0.948 RESID 35 (N): ----- 0.005 ----- ----- ----- -0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 40 Average Difference: -0.156 +/- 0.314 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 32 Average Difference: -0.206 +/- 0.609 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.292 0.378 RESID 2 (F): H 8.751 8.751 8.638 0.113 RESID 3 (C): HA 4.366 4.366 4.595 -0.229 RESID 3 (C): H 8.885 8.885 8.036 0.849 RESID 4 (K): HA 4.040 4.040 4.043 -0.003 RESID 4 (K): H 8.278 8.278 8.864 -0.586 RESID 5 (G): H 9.033 9.033 8.579 0.454 RESID 6 (G): H 7.745 7.745 7.466 0.279 RESID 7 (S): HA 4.793 4.793 4.357 0.436 RESID 7 (S): H 8.748 8.748 8.218 0.530 RESID 8 (C): HA 5.654 5.654 4.255 1.399 RESID 8 (C): H 8.799 8.799 8.957 -0.158 RESID 9 (H): HA 4.758 4.758 4.335 0.423 RESID 9 (H): H 9.427 9.427 8.682 0.745 RESID 10 (F): HA 4.550 4.550 4.278 0.272 RESID 10 (F): H 9.255 9.255 8.608 0.647 RESID 11 (G): H 8.642 8.642 9.291 -0.649 RESID 12 (G): H 7.976 7.976 7.960 0.016 RESID 13 (C): HA 4.769 4.769 4.265 0.504 RESID 13 (C): H 8.487 8.487 8.287 0.200 RESID 14 (P): HA 4.380 4.380 4.172 0.208 RESID 15 (S): HA 3.934 3.934 4.269 -0.335 RESID 15 (S): H 8.294 8.294 7.252 1.042 RESID 16 (H): HA 4.309 4.309 3.845 0.464 RESID 16 (H): H 8.331 8.331 7.795 0.536 RESID 17 (L): HA 4.429 4.429 3.856 0.573 RESID 17 (L): H 7.606 7.606 7.908 -0.302 RESID 18 (I): HA 4.347 4.347 3.876 0.471 RESID 18 (I): H 8.946 8.946 8.004 0.942 RESID 19 (K): HA 4.798 4.798 4.627 0.171 RESID 19 (K): H 8.568 8.568 8.618 -0.050 RESID 20 (V): HA 4.428 4.428 4.510 -0.082 RESID 20 (V): H 8.803 8.803 8.935 -0.132 RESID 21 (G): H 7.805 7.805 7.940 -0.135 RESID 22 (S): HA 5.031 5.031 4.544 0.487 RESID 22 (S): H 8.728 8.728 8.194 0.534 RESID 23 (C): HA 4.749 4.749 4.480 0.269 RESID 23 (C): H 8.094 8.094 8.478 -0.384 RESID 24 (F): HA 4.161 4.161 4.525 -0.364 RESID 24 (F): H 7.759 7.759 7.303 0.456 RESID 25 (G): H 8.254 8.254 8.494 -0.240 RESID 26 (F): HA 4.373 4.373 4.594 -0.221 RESID 26 (F): H 8.271 8.271 7.873 0.398 RESID 27 (R): HA 4.574 4.574 4.690 -0.116 RESID 27 (R): H 7.063 7.063 7.533 -0.470 RESID 28 (S): HA 4.596 4.596 4.180 0.416 RESID 28 (S): H 9.136 9.136 8.099 1.037 RESID 29 (C): HA 4.846 4.846 4.409 0.437 RESID 29 (C): H 8.592 8.592 8.320 0.272 RESID 30 (C): HA 5.514 5.514 5.701 -0.187 RESID 30 (C): H 8.991 8.991 9.036 -0.045 RESID 31 (K): HA 4.746 4.746 4.684 0.062 RESID 31 (K): H 9.313 9.313 8.255 1.058 RESID 32 (W): HA 4.559 4.559 4.425 0.134 RESID 32 (W): H 8.387 8.387 8.740 -0.353 RESID 33 (P): HA 4.154 4.154 4.041 0.113 RESID 34 (W): HA 4.763 4.763 4.638 0.125 RESID 34 (W): H 6.993 6.993 7.245 -0.252 RESID 35 (N): HA 4.853 4.853 4.542 0.311 RESID 35 (N): H 7.914 7.914 7.861 0.053 N HA C CA CB H RESID 3 (C): ----- -0.229 ----- ----- ----- 0.849 RESID 4 (K): ----- -0.003 ----- ----- ----- -0.586 RESID 5 (G): ----- ----- ----- ----- ----- 0.454 RESID 6 (G): ----- ----- ----- ----- ----- 0.279 RESID 7 (S): ----- 0.436 ----- ----- ----- 0.530 RESID 8 (C): ----- 1.399 ----- ----- ----- -0.158 RESID 9 (H): ----- 0.423 ----- ----- ----- 0.745 RESID 10 (F): ----- 0.272 ----- ----- ----- 0.647 RESID 11 (G): ----- ----- ----- ----- ----- -0.649 RESID 12 (G): ----- ----- ----- ----- ----- 0.016 RESID 13 (C): ----- 0.504 ----- ----- ----- 0.200 RESID 14 (P): ----- 0.208 ----- ----- ----- ----- RESID 15 (S): ----- -0.335 ----- ----- ----- 1.042 RESID 16 (H): ----- 0.464 ----- ----- ----- 0.536 RESID 17 (L): ----- 0.573 ----- ----- ----- -0.302 RESID 18 (I): ----- 0.471 ----- ----- ----- 0.942 RESID 19 (K): ----- 0.171 ----- ----- ----- -0.050 RESID 20 (V): ----- -0.082 ----- ----- ----- -0.132 RESID 21 (G): ----- ----- ----- ----- ----- -0.135 RESID 22 (S): ----- 0.487 ----- ----- ----- 0.534 RESID 23 (C): ----- 0.269 ----- ----- ----- -0.384 RESID 24 (F): ----- -0.364 ----- ----- ----- 0.456 RESID 25 (G): ----- ----- ----- ----- ----- -0.240 RESID 26 (F): ----- -0.221 ----- ----- ----- 0.398 RESID 27 (R): ----- -0.116 ----- ----- ----- -0.470 RESID 28 (S): ----- 0.416 ----- ----- ----- 1.037 RESID 29 (C): ----- 0.437 ----- ----- ----- 0.272 RESID 30 (C): ----- -0.187 ----- ----- ----- -0.045 RESID 31 (K): ----- 0.062 ----- ----- ----- 1.058 RESID 32 (W): ----- 0.134 ----- ----- ----- -0.353 RESID 33 (P): ----- 0.113 ----- ----- ----- ----- RESID 34 (W): ----- 0.125 ----- ----- ----- -0.252 RESID 35 (N): ----- 0.311 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 40 Average Difference: -0.162 +/- 0.349 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 32 Average Difference: -0.200 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.309 0.361 RESID 2 (F): H 8.751 8.751 9.134 -0.383 RESID 3 (C): HA 4.366 4.366 4.328 0.038 RESID 3 (C): H 8.885 8.885 8.525 0.360 RESID 4 (K): HA 4.040 4.040 4.329 -0.289 RESID 4 (K): H 8.278 8.278 7.985 0.293 RESID 5 (G): H 9.033 9.033 8.056 0.977 RESID 6 (G): H 7.745 7.745 7.791 -0.046 RESID 7 (S): HA 4.793 4.793 4.763 0.030 RESID 7 (S): H 8.748 8.748 8.329 0.419 RESID 8 (C): HA 5.654 5.654 4.912 0.742 RESID 8 (C): H 8.799 8.799 8.589 0.210 RESID 9 (H): HA 4.758 4.758 4.502 0.256 RESID 9 (H): H 9.427 9.427 9.031 0.396 RESID 10 (F): HA 4.550 4.550 4.376 0.174 RESID 10 (F): H 9.255 9.255 8.799 0.456 RESID 11 (G): H 8.642 8.642 7.901 0.741 RESID 12 (G): H 7.976 7.976 7.998 -0.022 RESID 13 (C): HA 4.769 4.769 4.263 0.506 RESID 13 (C): H 8.487 8.487 8.206 0.282 RESID 14 (P): HA 4.380 4.380 4.107 0.273 RESID 15 (S): HA 3.934 3.934 4.344 -0.410 RESID 15 (S): H 8.294 8.294 6.980 1.314 RESID 16 (H): HA 4.309 4.309 4.566 -0.257 RESID 16 (H): H 8.331 8.331 8.435 -0.104 RESID 17 (L): HA 4.429 4.429 4.178 0.251 RESID 17 (L): H 7.606 7.606 7.783 -0.177 RESID 18 (I): HA 4.347 4.347 4.285 0.062 RESID 18 (I): H 8.946 8.946 7.926 1.020 RESID 19 (K): HA 4.798 4.798 4.401 0.397 RESID 19 (K): H 8.568 8.568 8.543 0.025 RESID 20 (V): HA 4.428 4.428 3.898 0.530 RESID 20 (V): H 8.803 8.803 8.358 0.445 RESID 21 (G): H 7.805 7.805 7.712 0.093 RESID 22 (S): HA 5.031 5.031 4.862 0.169 RESID 22 (S): H 8.728 8.728 8.256 0.472 RESID 23 (C): HA 4.749 4.749 4.665 0.084 RESID 23 (C): H 8.094 8.094 9.080 -0.986 RESID 24 (F): HA 4.161 4.161 4.618 -0.457 RESID 24 (F): H 7.759 7.759 7.789 -0.030 RESID 25 (G): H 8.254 8.254 7.925 0.329 RESID 26 (F): HA 4.373 4.373 4.063 0.310 RESID 26 (F): H 8.271 8.271 8.295 -0.024 RESID 27 (R): HA 4.574 4.574 3.995 0.579 RESID 27 (R): H 7.063 7.063 7.596 -0.533 RESID 28 (S): HA 4.596 4.596 4.445 0.151 RESID 28 (S): H 9.136 9.136 8.084 1.052 RESID 29 (C): HA 4.846 4.846 4.667 0.179 RESID 29 (C): H 8.592 8.592 8.328 0.264 RESID 30 (C): HA 5.514 5.514 5.667 -0.153 RESID 30 (C): H 8.991 8.991 9.021 -0.030 RESID 31 (K): HA 4.746 4.746 4.672 0.074 RESID 31 (K): H 9.313 9.313 8.106 1.207 RESID 32 (W): HA 4.559 4.559 4.688 -0.129 RESID 32 (W): H 8.387 8.387 8.806 -0.419 RESID 33 (P): HA 4.154 4.154 4.025 0.129 RESID 34 (W): HA 4.763 4.763 4.774 -0.011 RESID 34 (W): H 6.993 6.993 8.582 -1.589 RESID 35 (N): HA 4.853 4.853 4.551 0.302 RESID 35 (N): H 7.914 7.914 7.939 -0.025 N HA C CA CB H RESID 3 (C): ----- 0.038 ----- ----- ----- 0.360 RESID 4 (K): ----- -0.289 ----- ----- ----- 0.293 RESID 5 (G): ----- ----- ----- ----- ----- 0.977 RESID 6 (G): ----- ----- ----- ----- ----- -0.046 RESID 7 (S): ----- 0.030 ----- ----- ----- 0.419 RESID 8 (C): ----- 0.742 ----- ----- ----- 0.210 RESID 9 (H): ----- 0.256 ----- ----- ----- 0.396 RESID 10 (F): ----- 0.174 ----- ----- ----- 0.456 RESID 11 (G): ----- ----- ----- ----- ----- 0.741 RESID 12 (G): ----- ----- ----- ----- ----- -0.022 RESID 13 (C): ----- 0.506 ----- ----- ----- 0.282 RESID 14 (P): ----- 0.273 ----- ----- ----- ----- RESID 15 (S): ----- -0.410 ----- ----- ----- 1.314 RESID 16 (H): ----- -0.257 ----- ----- ----- -0.104 RESID 17 (L): ----- 0.251 ----- ----- ----- -0.177 RESID 18 (I): ----- 0.062 ----- ----- ----- 1.020 RESID 19 (K): ----- 0.397 ----- ----- ----- 0.025 RESID 20 (V): ----- 0.530 ----- ----- ----- 0.445 RESID 21 (G): ----- ----- ----- ----- ----- 0.093 RESID 22 (S): ----- 0.169 ----- ----- ----- 0.472 RESID 23 (C): ----- 0.084 ----- ----- ----- -0.986 RESID 24 (F): ----- -0.457 ----- ----- ----- -0.030 RESID 25 (G): ----- ----- ----- ----- ----- 0.329 RESID 26 (F): ----- 0.310 ----- ----- ----- -0.024 RESID 27 (R): ----- 0.579 ----- ----- ----- -0.533 RESID 28 (S): ----- 0.151 ----- ----- ----- 1.052 RESID 29 (C): ----- 0.179 ----- ----- ----- 0.264 RESID 30 (C): ----- -0.153 ----- ----- ----- -0.030 RESID 31 (K): ----- 0.074 ----- ----- ----- 1.207 RESID 32 (W): ----- -0.129 ----- ----- ----- -0.419 RESID 33 (P): ----- 0.129 ----- ----- ----- ----- RESID 34 (W): ----- -0.011 ----- ----- ----- -1.589 RESID 35 (N): ----- 0.302 ----- ----- ----- -0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 40 Average Difference: -0.127 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 32 Average Difference: -0.187 +/- 0.605 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.670 4.670 4.377 0.293 RESID 2 (F): H 8.751 8.751 8.431 0.320 RESID 3 (C): HA 4.366 4.366 4.366 -0.000 RESID 3 (C): H 8.885 8.885 8.188 0.697 RESID 4 (K): HA 4.040 4.040 4.080 -0.040 RESID 4 (K): H 8.278 8.278 8.862 -0.584 RESID 5 (G): H 9.033 9.033 8.577 0.456 RESID 6 (G): H 7.745 7.745 8.412 -0.667 RESID 7 (S): HA 4.793 4.793 4.744 0.049 RESID 7 (S): H 8.748 8.748 8.026 0.722 RESID 8 (C): HA 5.654 5.654 4.713 0.941 RESID 8 (C): H 8.799 8.799 9.193 -0.394 RESID 9 (H): HA 4.758 4.758 4.181 0.577 RESID 9 (H): H 9.427 9.427 8.432 0.995 RESID 10 (F): HA 4.550 4.550 4.552 -0.002 RESID 10 (F): H 9.255 9.255 7.864 1.391 RESID 11 (G): H 8.642 8.642 7.351 1.291 RESID 12 (G): H 7.976 7.976 8.494 -0.518 RESID 13 (C): HA 4.769 4.769 4.123 0.646 RESID 13 (C): H 8.487 8.487 8.009 0.478 RESID 14 (P): HA 4.380 4.380 4.150 0.230 RESID 15 (S): HA 3.934 3.934 4.270 -0.336 RESID 15 (S): H 8.294 8.294 7.320 0.974 RESID 16 (H): HA 4.309 4.309 4.130 0.179 RESID 16 (H): H 8.331 8.331 8.180 0.151 RESID 17 (L): HA 4.429 4.429 4.091 0.338 RESID 17 (L): H 7.606 7.606 8.063 -0.457 RESID 18 (I): HA 4.347 4.347 4.016 0.331 RESID 18 (I): H 8.946 8.946 8.011 0.935 RESID 19 (K): HA 4.798 4.798 4.122 0.676 RESID 19 (K): H 8.568 8.568 8.434 0.134 RESID 20 (V): HA 4.428 4.428 3.896 0.532 RESID 20 (V): H 8.803 8.803 8.839 -0.036 RESID 21 (G): H 7.805 7.805 7.664 0.141 RESID 22 (S): HA 5.031 5.031 5.195 -0.164 RESID 22 (S): H 8.728 8.728 8.366 0.362 RESID 23 (C): HA 4.749 4.749 4.567 0.182 RESID 23 (C): H 8.094 8.094 8.793 -0.699 RESID 24 (F): HA 4.161 4.161 4.446 -0.285 RESID 24 (F): H 7.759 7.759 8.704 -0.945 RESID 25 (G): H 8.254 8.254 8.674 -0.420 RESID 26 (F): HA 4.373 4.373 4.680 -0.307 RESID 26 (F): H 8.271 8.271 7.630 0.641 RESID 27 (R): HA 4.574 4.574 4.759 -0.185 RESID 27 (R): H 7.063 7.063 8.199 -1.136 RESID 28 (S): HA 4.596 4.596 4.622 -0.026 RESID 28 (S): H 9.136 9.136 8.681 0.455 RESID 29 (C): HA 4.846 4.846 4.611 0.235 RESID 29 (C): H 8.592 8.592 8.288 0.304 RESID 30 (C): HA 5.514 5.514 5.360 0.154 RESID 30 (C): H 8.991 8.991 9.152 -0.161 RESID 31 (K): HA 4.746 4.746 4.763 -0.017 RESID 31 (K): H 9.313 9.313 8.946 0.367 RESID 32 (W): HA 4.559 4.559 4.840 -0.281 RESID 32 (W): H 8.387 8.387 9.023 -0.636 RESID 33 (P): HA 4.154 4.154 4.118 0.036 RESID 34 (W): HA 4.763 4.763 4.485 0.278 RESID 34 (W): H 6.993 6.993 8.677 -1.684 RESID 35 (N): HA 4.853 4.853 4.938 -0.085 RESID 35 (N): H 7.914 7.914 8.148 -0.234 N HA C CA CB H RESID 3 (C): ----- -0.000 ----- ----- ----- 0.697 RESID 4 (K): ----- -0.040 ----- ----- ----- -0.584 RESID 5 (G): ----- ----- ----- ----- ----- 0.456 RESID 6 (G): ----- ----- ----- ----- ----- -0.667 RESID 7 (S): ----- 0.049 ----- ----- ----- 0.722 RESID 8 (C): ----- 0.941 ----- ----- ----- -0.394 RESID 9 (H): ----- 0.577 ----- ----- ----- 0.995 RESID 10 (F): ----- -0.002 ----- ----- ----- 1.391 RESID 11 (G): ----- ----- ----- ----- ----- 1.291 RESID 12 (G): ----- ----- ----- ----- ----- -0.518 RESID 13 (C): ----- 0.646 ----- ----- ----- 0.478 RESID 14 (P): ----- 0.230 ----- ----- ----- ----- RESID 15 (S): ----- -0.336 ----- ----- ----- 0.974 RESID 16 (H): ----- 0.179 ----- ----- ----- 0.151 RESID 17 (L): ----- 0.338 ----- ----- ----- -0.457 RESID 18 (I): ----- 0.331 ----- ----- ----- 0.935 RESID 19 (K): ----- 0.676 ----- ----- ----- 0.134 RESID 20 (V): ----- 0.532 ----- ----- ----- -0.036 RESID 21 (G): ----- ----- ----- ----- ----- 0.141 RESID 22 (S): ----- -0.164 ----- ----- ----- 0.362 RESID 23 (C): ----- 0.182 ----- ----- ----- -0.699 RESID 24 (F): ----- -0.285 ----- ----- ----- -0.945 RESID 25 (G): ----- ----- ----- ----- ----- -0.420 RESID 26 (F): ----- -0.307 ----- ----- ----- 0.641 RESID 27 (R): ----- -0.185 ----- ----- ----- -1.136 RESID 28 (S): ----- -0.026 ----- ----- ----- 0.455 RESID 29 (C): ----- 0.235 ----- ----- ----- 0.304 RESID 30 (C): ----- 0.154 ----- ----- ----- -0.161 RESID 31 (K): ----- -0.017 ----- ----- ----- 0.367 RESID 32 (W): ----- -0.281 ----- ----- ----- -0.636 RESID 33 (P): ----- 0.036 ----- ----- ----- ----- RESID 34 (W): ----- 0.278 ----- ----- ----- -1.684 RESID 35 (N): ----- -0.085 ----- ----- ----- -0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 40 Average Difference: -0.095 +/- 0.320 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 32 Average Difference: -0.070 +/- 0.728 ppm