For BMRB entry 17798: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.721 0.108 RESID 2 (F): H 8.888 8.888 8.564 0.324 RESID 3 (C): HA 4.608 4.608 4.834 -0.226 RESID 3 (C): H 8.428 8.428 7.759 0.669 RESID 4 (K): HA 4.079 4.079 4.182 -0.103 RESID 4 (K): H 8.527 8.527 9.097 -0.570 RESID 5 (G): H 8.773 8.773 9.099 -0.326 RESID 6 (G): H 7.623 7.623 8.299 -0.676 RESID 7 (S): HA 4.961 4.961 4.807 0.154 RESID 7 (S): H 8.559 8.559 7.861 0.698 RESID 8 (C): HA 5.506 5.506 4.955 0.551 RESID 8 (C): H 8.704 8.704 8.521 0.183 RESID 9 (H): HA 4.793 4.793 4.849 -0.056 RESID 9 (H): H 9.649 9.649 9.246 0.403 RESID 10 (F): HA 4.534 4.534 4.120 0.414 RESID 10 (F): H 9.201 9.201 9.003 0.198 RESID 11 (G): H 8.589 8.589 8.979 -0.390 RESID 12 (G): H 7.998 7.998 7.544 0.454 RESID 13 (C): HA 4.832 4.832 4.878 -0.046 RESID 13 (C): H 8.547 8.547 8.108 0.439 RESID 14 (P): HA 4.433 4.433 4.102 0.331 RESID 15 (S): HA 3.967 3.967 3.877 0.090 RESID 15 (S): H 8.345 8.345 8.366 -0.021 RESID 16 (H): HA 4.305 4.305 4.320 -0.015 RESID 16 (H): H 8.346 8.346 6.824 1.522 RESID 17 (L): HA 4.536 4.536 3.823 0.713 RESID 17 (L): H 7.712 7.712 7.294 0.418 RESID 18 (I): HA 4.386 4.386 4.422 -0.036 RESID 18 (I): H 8.938 8.938 8.888 0.050 RESID 19 (K): HA 4.804 4.804 4.385 0.419 RESID 19 (K): H 8.725 8.725 8.551 0.174 RESID 20 (V): HA 4.580 4.580 4.124 0.456 RESID 20 (V): H 8.753 8.753 8.429 0.324 RESID 21 (G): H 7.544 7.544 7.577 -0.033 RESID 22 (S): HA 5.060 5.060 4.658 0.402 RESID 22 (S): H 8.936 8.936 8.517 0.419 RESID 23 (C): HA 4.868 4.868 4.648 0.220 RESID 23 (C): H 8.014 8.014 8.777 -0.763 RESID 24 (F): HA 4.273 4.273 4.317 -0.044 RESID 24 (F): H 8.236 8.236 8.767 -0.531 RESID 25 (G): H 8.311 8.311 7.801 0.510 RESID 26 (F): HA 4.463 4.463 4.292 0.171 RESID 26 (F): H 8.317 8.317 7.872 0.445 RESID 27 (R): HA 4.731 4.731 4.337 0.394 RESID 27 (R): H 7.172 7.172 7.485 -0.313 RESID 28 (S): HA 4.716 4.716 4.814 -0.098 RESID 28 (S): H 9.075 9.075 8.181 0.894 RESID 29 (C): HA 4.819 4.819 4.772 0.047 RESID 29 (C): H 8.671 8.671 9.005 -0.334 RESID 30 (C): HA 5.522 5.522 5.493 0.029 RESID 30 (C): H 9.014 9.014 8.437 0.577 RESID 31 (A): HA 4.824 4.824 4.904 -0.080 RESID 31 (A): H 9.668 9.668 9.043 0.625 RESID 32 (W): HA 4.675 4.675 4.660 0.015 RESID 32 (W): H 8.444 8.444 8.187 0.257 RESID 33 (P): HA 4.255 4.255 3.886 0.369 RESID 34 (W): HA 4.732 4.732 4.386 0.346 RESID 34 (W): H 7.301 7.301 7.702 -0.401 RESID 35 (N): HA 4.789 4.789 5.119 -0.330 RESID 35 (N): H 8.049 8.049 8.307 -0.258 N HA C CA CB H RESID 3 (C): ----- -0.226 ----- ----- ----- 0.669 RESID 4 (K): ----- -0.103 ----- ----- ----- -0.570 RESID 5 (G): ----- ----- ----- ----- ----- -0.326 RESID 6 (G): ----- ----- ----- ----- ----- -0.676 RESID 7 (S): ----- 0.154 ----- ----- ----- 0.698 RESID 8 (C): ----- 0.551 ----- ----- ----- 0.183 RESID 9 (H): ----- -0.056 ----- ----- ----- 0.403 RESID 10 (F): ----- 0.414 ----- ----- ----- 0.198 RESID 11 (G): ----- ----- ----- ----- ----- -0.390 RESID 12 (G): ----- ----- ----- ----- ----- 0.454 RESID 13 (C): ----- -0.046 ----- ----- ----- 0.439 RESID 14 (P): ----- 0.331 ----- ----- ----- ----- RESID 15 (S): ----- 0.090 ----- ----- ----- -0.021 RESID 16 (H): ----- -0.015 ----- ----- ----- 1.522 RESID 17 (L): ----- 0.713 ----- ----- ----- 0.418 RESID 18 (I): ----- -0.036 ----- ----- ----- 0.050 RESID 19 (K): ----- 0.419 ----- ----- ----- 0.174 RESID 20 (V): ----- 0.456 ----- ----- ----- 0.324 RESID 21 (G): ----- ----- ----- ----- ----- -0.033 RESID 22 (S): ----- 0.402 ----- ----- ----- 0.419 RESID 23 (C): ----- 0.220 ----- ----- ----- -0.763 RESID 24 (F): ----- -0.044 ----- ----- ----- -0.531 RESID 25 (G): ----- ----- ----- ----- ----- 0.510 RESID 26 (F): ----- 0.171 ----- ----- ----- 0.445 RESID 27 (R): ----- 0.394 ----- ----- ----- -0.313 RESID 28 (S): ----- -0.098 ----- ----- ----- 0.894 RESID 29 (C): ----- 0.047 ----- ----- ----- -0.334 RESID 30 (C): ----- 0.029 ----- ----- ----- 0.577 RESID 31 (A): ----- -0.080 ----- ----- ----- 0.625 RESID 32 (W): ----- 0.015 ----- ----- ----- 0.257 RESID 33 (P): ----- 0.369 ----- ----- ----- ----- RESID 34 (W): ----- 0.346 ----- ----- ----- -0.401 RESID 35 (N): ----- -0.330 ----- ----- ----- -0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 40 Average Difference: -0.117 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: -0.155 +/- 0.511 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.784 0.045 RESID 2 (F): H 8.888 8.888 8.427 0.461 RESID 3 (C): HA 4.608 4.608 4.890 -0.282 RESID 3 (C): H 8.428 8.428 7.672 0.756 RESID 4 (K): HA 4.079 4.079 4.203 -0.124 RESID 4 (K): H 8.527 8.527 9.113 -0.586 RESID 5 (G): H 8.773 8.773 9.106 -0.333 RESID 6 (G): H 7.623 7.623 8.287 -0.664 RESID 7 (S): HA 4.961 4.961 4.779 0.182 RESID 7 (S): H 8.559 8.559 7.912 0.646 RESID 8 (C): HA 5.506 5.506 5.150 0.356 RESID 8 (C): H 8.704 8.704 8.644 0.060 RESID 9 (H): HA 4.793 4.793 4.876 -0.083 RESID 9 (H): H 9.649 9.649 9.149 0.500 RESID 10 (F): HA 4.534 4.534 4.318 0.216 RESID 10 (F): H 9.201 9.201 8.969 0.232 RESID 11 (G): H 8.589 8.589 8.943 -0.354 RESID 12 (G): H 7.998 7.998 7.509 0.489 RESID 13 (C): HA 4.832 4.832 4.921 -0.089 RESID 13 (C): H 8.547 8.547 8.110 0.437 RESID 14 (P): HA 4.433 4.433 4.132 0.301 RESID 15 (S): HA 3.967 3.967 3.951 0.016 RESID 15 (S): H 8.345 8.345 8.452 -0.107 RESID 16 (H): HA 4.305 4.305 4.316 -0.011 RESID 16 (H): H 8.346 8.346 7.097 1.249 RESID 17 (L): HA 4.536 4.536 3.752 0.784 RESID 17 (L): H 7.712 7.712 7.306 0.406 RESID 18 (I): HA 4.386 4.386 4.364 0.022 RESID 18 (I): H 8.938 8.938 8.725 0.213 RESID 19 (K): HA 4.804 4.804 4.418 0.386 RESID 19 (K): H 8.725 8.725 8.471 0.254 RESID 20 (V): HA 4.580 4.580 4.143 0.437 RESID 20 (V): H 8.753 8.753 8.478 0.275 RESID 21 (G): H 7.544 7.544 7.566 -0.022 RESID 22 (S): HA 5.060 5.060 4.660 0.400 RESID 22 (S): H 8.936 8.936 8.482 0.454 RESID 23 (C): HA 4.868 4.868 4.591 0.277 RESID 23 (C): H 8.014 8.014 8.707 -0.693 RESID 24 (F): HA 4.273 4.273 4.544 -0.271 RESID 24 (F): H 8.236 8.236 8.786 -0.550 RESID 25 (G): H 8.311 8.311 8.310 0.001 RESID 26 (F): HA 4.463 4.463 4.538 -0.075 RESID 26 (F): H 8.317 8.317 7.776 0.541 RESID 27 (R): HA 4.731 4.731 4.295 0.436 RESID 27 (R): H 7.172 7.172 7.635 -0.463 RESID 28 (S): HA 4.716 4.716 4.695 0.021 RESID 28 (S): H 9.075 9.075 8.304 0.771 RESID 29 (C): HA 4.819 4.819 4.706 0.113 RESID 29 (C): H 8.671 8.671 8.970 -0.299 RESID 30 (C): HA 5.522 5.522 5.506 0.016 RESID 30 (C): H 9.014 9.014 8.467 0.547 RESID 31 (A): HA 4.824 4.824 4.898 -0.074 RESID 31 (A): H 9.668 9.668 8.998 0.670 RESID 32 (W): HA 4.675 4.675 4.654 0.021 RESID 32 (W): H 8.444 8.444 8.324 0.120 RESID 33 (P): HA 4.255 4.255 3.916 0.339 RESID 34 (W): HA 4.732 4.732 4.381 0.351 RESID 34 (W): H 7.301 7.301 7.677 -0.376 RESID 35 (N): HA 4.789 4.789 5.123 -0.334 RESID 35 (N): H 8.049 8.049 8.378 -0.329 N HA C CA CB H RESID 3 (C): ----- -0.282 ----- ----- ----- 0.756 RESID 4 (K): ----- -0.124 ----- ----- ----- -0.586 RESID 5 (G): ----- ----- ----- ----- ----- -0.333 RESID 6 (G): ----- ----- ----- ----- ----- -0.664 RESID 7 (S): ----- 0.182 ----- ----- ----- 0.646 RESID 8 (C): ----- 0.356 ----- ----- ----- 0.060 RESID 9 (H): ----- -0.083 ----- ----- ----- 0.500 RESID 10 (F): ----- 0.216 ----- ----- ----- 0.232 RESID 11 (G): ----- ----- ----- ----- ----- -0.354 RESID 12 (G): ----- ----- ----- ----- ----- 0.489 RESID 13 (C): ----- -0.089 ----- ----- ----- 0.437 RESID 14 (P): ----- 0.301 ----- ----- ----- ----- RESID 15 (S): ----- 0.016 ----- ----- ----- -0.107 RESID 16 (H): ----- -0.011 ----- ----- ----- 1.249 RESID 17 (L): ----- 0.784 ----- ----- ----- 0.406 RESID 18 (I): ----- 0.022 ----- ----- ----- 0.213 RESID 19 (K): ----- 0.386 ----- ----- ----- 0.254 RESID 20 (V): ----- 0.437 ----- ----- ----- 0.275 RESID 21 (G): ----- ----- ----- ----- ----- -0.022 RESID 22 (S): ----- 0.400 ----- ----- ----- 0.454 RESID 23 (C): ----- 0.277 ----- ----- ----- -0.693 RESID 24 (F): ----- -0.271 ----- ----- ----- -0.550 RESID 25 (G): ----- ----- ----- ----- ----- 0.001 RESID 26 (F): ----- -0.075 ----- ----- ----- 0.541 RESID 27 (R): ----- 0.436 ----- ----- ----- -0.463 RESID 28 (S): ----- 0.021 ----- ----- ----- 0.771 RESID 29 (C): ----- 0.113 ----- ----- ----- -0.299 RESID 30 (C): ----- 0.016 ----- ----- ----- 0.547 RESID 31 (A): ----- -0.074 ----- ----- ----- 0.670 RESID 32 (W): ----- 0.021 ----- ----- ----- 0.120 RESID 33 (P): ----- 0.339 ----- ----- ----- ----- RESID 34 (W): ----- 0.351 ----- ----- ----- -0.376 RESID 35 (N): ----- -0.334 ----- ----- ----- -0.329 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 40 Average Difference: -0.121 +/- 0.358 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: 0.502 ppm Count: 32 Average Difference: -0.135 +/- 0.492 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.950 -0.121 RESID 2 (F): H 8.888 8.888 8.601 0.287 RESID 3 (C): HA 4.608 4.608 4.839 -0.231 RESID 3 (C): H 8.428 8.428 7.934 0.494 RESID 4 (K): HA 4.079 4.079 4.107 -0.028 RESID 4 (K): H 8.527 8.527 9.122 -0.595 RESID 5 (G): H 8.773 8.773 8.897 -0.124 RESID 6 (G): H 7.623 7.623 8.065 -0.442 RESID 7 (S): HA 4.961 4.961 5.093 -0.132 RESID 7 (S): H 8.559 8.559 8.171 0.388 RESID 8 (C): HA 5.506 5.506 4.989 0.517 RESID 8 (C): H 8.704 8.704 8.495 0.209 RESID 9 (H): HA 4.793 4.793 4.854 -0.061 RESID 9 (H): H 9.649 9.649 9.172 0.477 RESID 10 (F): HA 4.534 4.534 4.146 0.388 RESID 10 (F): H 9.201 9.201 8.956 0.245 RESID 11 (G): H 8.589 8.589 9.195 -0.606 RESID 12 (G): H 7.998 7.998 7.507 0.491 RESID 13 (C): HA 4.832 4.832 4.783 0.049 RESID 13 (C): H 8.547 8.547 8.091 0.456 RESID 14 (P): HA 4.433 4.433 4.073 0.360 RESID 15 (S): HA 3.967 3.967 3.891 0.076 RESID 15 (S): H 8.345 8.345 8.392 -0.047 RESID 16 (H): HA 4.305 4.305 4.352 -0.047 RESID 16 (H): H 8.346 8.346 6.855 1.491 RESID 17 (L): HA 4.536 4.536 3.790 0.746 RESID 17 (L): H 7.712 7.712 7.250 0.462 RESID 18 (I): HA 4.386 4.386 4.312 0.074 RESID 18 (I): H 8.938 8.938 8.837 0.101 RESID 19 (K): HA 4.804 4.804 4.343 0.461 RESID 19 (K): H 8.725 8.725 8.514 0.211 RESID 20 (V): HA 4.580 4.580 4.083 0.497 RESID 20 (V): H 8.753 8.753 8.479 0.274 RESID 21 (G): H 7.544 7.544 7.570 -0.026 RESID 22 (S): HA 5.060 5.060 4.816 0.244 RESID 22 (S): H 8.936 8.936 8.479 0.457 RESID 23 (C): HA 4.868 4.868 4.732 0.136 RESID 23 (C): H 8.014 8.014 8.573 -0.559 RESID 24 (F): HA 4.273 4.273 4.335 -0.062 RESID 24 (F): H 8.236 8.236 8.800 -0.564 RESID 25 (G): H 8.311 8.311 7.715 0.596 RESID 26 (F): HA 4.463 4.463 4.309 0.154 RESID 26 (F): H 8.317 8.317 7.762 0.555 RESID 27 (R): HA 4.731 4.731 4.337 0.394 RESID 27 (R): H 7.172 7.172 7.596 -0.424 RESID 28 (S): HA 4.716 4.716 4.769 -0.053 RESID 28 (S): H 9.075 9.075 8.241 0.834 RESID 29 (C): HA 4.819 4.819 4.763 0.056 RESID 29 (C): H 8.671 8.671 8.914 -0.243 RESID 30 (C): HA 5.522 5.522 5.516 0.006 RESID 30 (C): H 9.014 9.014 8.863 0.151 RESID 31 (A): HA 4.824 4.824 4.876 -0.052 RESID 31 (A): H 9.668 9.668 8.785 0.883 RESID 32 (W): HA 4.675 4.675 4.625 0.050 RESID 32 (W): H 8.444 8.444 8.634 -0.190 RESID 33 (P): HA 4.255 4.255 4.155 0.100 RESID 34 (W): HA 4.732 4.732 4.377 0.355 RESID 34 (W): H 7.301 7.301 7.786 -0.485 RESID 35 (N): HA 4.789 4.789 5.001 -0.212 RESID 35 (N): H 8.049 8.049 8.405 -0.356 N HA C CA CB H RESID 3 (C): ----- -0.231 ----- ----- ----- 0.494 RESID 4 (K): ----- -0.028 ----- ----- ----- -0.595 RESID 5 (G): ----- ----- ----- ----- ----- -0.124 RESID 6 (G): ----- ----- ----- ----- ----- -0.442 RESID 7 (S): ----- -0.132 ----- ----- ----- 0.388 RESID 8 (C): ----- 0.517 ----- ----- ----- 0.209 RESID 9 (H): ----- -0.061 ----- ----- ----- 0.477 RESID 10 (F): ----- 0.388 ----- ----- ----- 0.245 RESID 11 (G): ----- ----- ----- ----- ----- -0.606 RESID 12 (G): ----- ----- ----- ----- ----- 0.491 RESID 13 (C): ----- 0.049 ----- ----- ----- 0.456 RESID 14 (P): ----- 0.360 ----- ----- ----- ----- RESID 15 (S): ----- 0.076 ----- ----- ----- -0.047 RESID 16 (H): ----- -0.047 ----- ----- ----- 1.491 RESID 17 (L): ----- 0.746 ----- ----- ----- 0.462 RESID 18 (I): ----- 0.074 ----- ----- ----- 0.101 RESID 19 (K): ----- 0.461 ----- ----- ----- 0.211 RESID 20 (V): ----- 0.497 ----- ----- ----- 0.274 RESID 21 (G): ----- ----- ----- ----- ----- -0.026 RESID 22 (S): ----- 0.244 ----- ----- ----- 0.457 RESID 23 (C): ----- 0.136 ----- ----- ----- -0.559 RESID 24 (F): ----- -0.062 ----- ----- ----- -0.564 RESID 25 (G): ----- ----- ----- ----- ----- 0.596 RESID 26 (F): ----- 0.154 ----- ----- ----- 0.555 RESID 27 (R): ----- 0.394 ----- ----- ----- -0.424 RESID 28 (S): ----- -0.053 ----- ----- ----- 0.834 RESID 29 (C): ----- 0.056 ----- ----- ----- -0.243 RESID 30 (C): ----- 0.006 ----- ----- ----- 0.151 RESID 31 (A): ----- -0.052 ----- ----- ----- 0.883 RESID 32 (W): ----- 0.050 ----- ----- ----- -0.190 RESID 33 (P): ----- 0.100 ----- ----- ----- ----- RESID 34 (W): ----- 0.355 ----- ----- ----- -0.485 RESID 35 (N): ----- -0.212 ----- ----- ----- -0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 40 Average Difference: -0.108 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.512 ppm Count: 32 Average Difference: -0.137 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.910 -0.081 RESID 2 (F): H 8.888 8.888 8.405 0.483 RESID 3 (C): HA 4.608 4.608 4.790 -0.182 RESID 3 (C): H 8.428 8.428 7.831 0.597 RESID 4 (K): HA 4.079 4.079 4.251 -0.172 RESID 4 (K): H 8.527 8.527 9.185 -0.658 RESID 5 (G): H 8.773 8.773 9.138 -0.365 RESID 6 (G): H 7.623 7.623 8.268 -0.645 RESID 7 (S): HA 4.961 4.961 4.818 0.143 RESID 7 (S): H 8.559 8.559 8.354 0.205 RESID 8 (C): HA 5.506 5.506 5.124 0.382 RESID 8 (C): H 8.704 8.704 8.584 0.120 RESID 9 (H): HA 4.793 4.793 4.721 0.072 RESID 9 (H): H 9.649 9.649 9.370 0.279 RESID 10 (F): HA 4.534 4.534 4.267 0.267 RESID 10 (F): H 9.201 9.201 8.795 0.406 RESID 11 (G): H 8.589 8.589 9.131 -0.542 RESID 12 (G): H 7.998 7.998 7.521 0.477 RESID 13 (C): HA 4.832 4.832 4.789 0.043 RESID 13 (C): H 8.547 8.547 8.105 0.442 RESID 14 (P): HA 4.433 4.433 4.154 0.279 RESID 15 (S): HA 3.967 3.967 3.837 0.130 RESID 15 (S): H 8.345 8.345 8.259 0.086 RESID 16 (H): HA 4.305 4.305 4.333 -0.028 RESID 16 (H): H 8.346 8.346 6.968 1.378 RESID 17 (L): HA 4.536 4.536 3.754 0.782 RESID 17 (L): H 7.712 7.712 7.309 0.403 RESID 18 (I): HA 4.386 4.386 4.429 -0.043 RESID 18 (I): H 8.938 8.938 8.591 0.347 RESID 19 (K): HA 4.804 4.804 4.474 0.330 RESID 19 (K): H 8.725 8.725 8.554 0.171 RESID 20 (V): HA 4.580 4.580 4.001 0.579 RESID 20 (V): H 8.753 8.753 8.335 0.418 RESID 21 (G): H 7.544 7.544 7.607 -0.063 RESID 22 (S): HA 5.060 5.060 5.092 -0.032 RESID 22 (S): H 8.936 8.936 8.429 0.507 RESID 23 (C): HA 4.868 4.868 4.647 0.221 RESID 23 (C): H 8.014 8.014 8.826 -0.812 RESID 24 (F): HA 4.273 4.273 4.230 0.043 RESID 24 (F): H 8.236 8.236 8.810 -0.574 RESID 25 (G): H 8.311 8.311 7.676 0.635 RESID 26 (F): HA 4.463 4.463 4.305 0.158 RESID 26 (F): H 8.317 8.317 7.302 1.015 RESID 27 (R): HA 4.731 4.731 4.444 0.287 RESID 27 (R): H 7.172 7.172 7.530 -0.358 RESID 28 (S): HA 4.716 4.716 4.737 -0.021 RESID 28 (S): H 9.075 9.075 8.308 0.767 RESID 29 (C): HA 4.819 4.819 5.121 -0.302 RESID 29 (C): H 8.671 8.671 8.852 -0.181 RESID 30 (C): HA 5.522 5.522 5.540 -0.018 RESID 30 (C): H 9.014 9.014 8.911 0.103 RESID 31 (A): HA 4.824 4.824 4.862 -0.038 RESID 31 (A): H 9.668 9.668 9.073 0.595 RESID 32 (W): HA 4.675 4.675 4.688 -0.013 RESID 32 (W): H 8.444 8.444 8.081 0.363 RESID 33 (P): HA 4.255 4.255 3.868 0.387 RESID 34 (W): HA 4.732 4.732 4.368 0.364 RESID 34 (W): H 7.301 7.301 7.894 -0.593 RESID 35 (N): HA 4.789 4.789 5.102 -0.313 RESID 35 (N): H 8.049 8.049 8.493 -0.444 N HA C CA CB H RESID 3 (C): ----- -0.182 ----- ----- ----- 0.597 RESID 4 (K): ----- -0.172 ----- ----- ----- -0.658 RESID 5 (G): ----- ----- ----- ----- ----- -0.365 RESID 6 (G): ----- ----- ----- ----- ----- -0.645 RESID 7 (S): ----- 0.143 ----- ----- ----- 0.205 RESID 8 (C): ----- 0.382 ----- ----- ----- 0.120 RESID 9 (H): ----- 0.072 ----- ----- ----- 0.279 RESID 10 (F): ----- 0.267 ----- ----- ----- 0.406 RESID 11 (G): ----- ----- ----- ----- ----- -0.542 RESID 12 (G): ----- ----- ----- ----- ----- 0.477 RESID 13 (C): ----- 0.043 ----- ----- ----- 0.442 RESID 14 (P): ----- 0.279 ----- ----- ----- ----- RESID 15 (S): ----- 0.130 ----- ----- ----- 0.086 RESID 16 (H): ----- -0.028 ----- ----- ----- 1.378 RESID 17 (L): ----- 0.782 ----- ----- ----- 0.403 RESID 18 (I): ----- -0.043 ----- ----- ----- 0.347 RESID 19 (K): ----- 0.330 ----- ----- ----- 0.171 RESID 20 (V): ----- 0.579 ----- ----- ----- 0.418 RESID 21 (G): ----- ----- ----- ----- ----- -0.063 RESID 22 (S): ----- -0.032 ----- ----- ----- 0.507 RESID 23 (C): ----- 0.221 ----- ----- ----- -0.812 RESID 24 (F): ----- 0.043 ----- ----- ----- -0.574 RESID 25 (G): ----- ----- ----- ----- ----- 0.635 RESID 26 (F): ----- 0.158 ----- ----- ----- 1.015 RESID 27 (R): ----- 0.287 ----- ----- ----- -0.358 RESID 28 (S): ----- -0.021 ----- ----- ----- 0.767 RESID 29 (C): ----- -0.302 ----- ----- ----- -0.181 RESID 30 (C): ----- -0.018 ----- ----- ----- 0.103 RESID 31 (A): ----- -0.038 ----- ----- ----- 0.595 RESID 32 (W): ----- -0.013 ----- ----- ----- 0.363 RESID 33 (P): ----- 0.387 ----- ----- ----- ----- RESID 34 (W): ----- 0.364 ----- ----- ----- -0.593 RESID 35 (N): ----- -0.313 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 40 Average Difference: -0.099 +/- 0.296 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: 0.544 ppm Count: 32 Average Difference: -0.143 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.883 -0.054 RESID 2 (F): H 8.888 8.888 8.640 0.248 RESID 3 (C): HA 4.608 4.608 4.900 -0.292 RESID 3 (C): H 8.428 8.428 8.035 0.393 RESID 4 (K): HA 4.079 4.079 4.184 -0.105 RESID 4 (K): H 8.527 8.527 9.095 -0.568 RESID 5 (G): H 8.773 8.773 9.072 -0.299 RESID 6 (G): H 7.623 7.623 8.262 -0.639 RESID 7 (S): HA 4.961 4.961 4.962 -0.001 RESID 7 (S): H 8.559 8.559 7.835 0.724 RESID 8 (C): HA 5.506 5.506 5.169 0.337 RESID 8 (C): H 8.704 8.704 8.623 0.081 RESID 9 (H): HA 4.793 4.793 4.889 -0.096 RESID 9 (H): H 9.649 9.649 9.191 0.458 RESID 10 (F): HA 4.534 4.534 4.290 0.244 RESID 10 (F): H 9.201 9.201 8.980 0.221 RESID 11 (G): H 8.589 8.589 8.993 -0.404 RESID 12 (G): H 7.998 7.998 7.488 0.510 RESID 13 (C): HA 4.832 4.832 4.805 0.027 RESID 13 (C): H 8.547 8.547 8.095 0.452 RESID 14 (P): HA 4.433 4.433 4.087 0.346 RESID 15 (S): HA 3.967 3.967 3.902 0.065 RESID 15 (S): H 8.345 8.345 8.377 -0.032 RESID 16 (H): HA 4.305 4.305 4.372 -0.067 RESID 16 (H): H 8.346 8.346 6.770 1.576 RESID 17 (L): HA 4.536 4.536 3.805 0.731 RESID 17 (L): H 7.712 7.712 7.234 0.478 RESID 18 (I): HA 4.386 4.386 4.329 0.057 RESID 18 (I): H 8.938 8.938 8.853 0.085 RESID 19 (K): HA 4.804 4.804 4.385 0.419 RESID 19 (K): H 8.725 8.725 8.555 0.170 RESID 20 (V): HA 4.580 4.580 4.209 0.371 RESID 20 (V): H 8.753 8.753 8.465 0.288 RESID 21 (G): H 7.544 7.544 7.520 0.024 RESID 22 (S): HA 5.060 5.060 4.718 0.342 RESID 22 (S): H 8.936 8.936 8.456 0.480 RESID 23 (C): HA 4.868 4.868 4.638 0.230 RESID 23 (C): H 8.014 8.014 8.715 -0.701 RESID 24 (F): HA 4.273 4.273 4.463 -0.190 RESID 24 (F): H 8.236 8.236 8.881 -0.645 RESID 25 (G): H 8.311 8.311 8.420 -0.109 RESID 26 (F): HA 4.463 4.463 4.620 -0.157 RESID 26 (F): H 8.317 8.317 7.865 0.452 RESID 27 (R): HA 4.731 4.731 4.287 0.444 RESID 27 (R): H 7.172 7.172 7.709 -0.537 RESID 28 (S): HA 4.716 4.716 4.688 0.028 RESID 28 (S): H 9.075 9.075 8.150 0.925 RESID 29 (C): HA 4.819 4.819 4.651 0.168 RESID 29 (C): H 8.671 8.671 8.948 -0.277 RESID 30 (C): HA 5.522 5.522 5.523 -0.001 RESID 30 (C): H 9.014 9.014 8.534 0.480 RESID 31 (A): HA 4.824 4.824 4.859 -0.035 RESID 31 (A): H 9.668 9.668 9.021 0.647 RESID 32 (W): HA 4.675 4.675 4.654 0.021 RESID 32 (W): H 8.444 8.444 8.356 0.088 RESID 33 (P): HA 4.255 4.255 3.962 0.293 RESID 34 (W): HA 4.732 4.732 4.377 0.355 RESID 34 (W): H 7.301 7.301 7.802 -0.501 RESID 35 (N): HA 4.789 4.789 4.982 -0.193 RESID 35 (N): H 8.049 8.049 8.439 -0.390 N HA C CA CB H RESID 3 (C): ----- -0.292 ----- ----- ----- 0.393 RESID 4 (K): ----- -0.105 ----- ----- ----- -0.568 RESID 5 (G): ----- ----- ----- ----- ----- -0.299 RESID 6 (G): ----- ----- ----- ----- ----- -0.639 RESID 7 (S): ----- -0.001 ----- ----- ----- 0.724 RESID 8 (C): ----- 0.337 ----- ----- ----- 0.081 RESID 9 (H): ----- -0.096 ----- ----- ----- 0.458 RESID 10 (F): ----- 0.244 ----- ----- ----- 0.221 RESID 11 (G): ----- ----- ----- ----- ----- -0.404 RESID 12 (G): ----- ----- ----- ----- ----- 0.510 RESID 13 (C): ----- 0.027 ----- ----- ----- 0.452 RESID 14 (P): ----- 0.346 ----- ----- ----- ----- RESID 15 (S): ----- 0.065 ----- ----- ----- -0.032 RESID 16 (H): ----- -0.067 ----- ----- ----- 1.576 RESID 17 (L): ----- 0.731 ----- ----- ----- 0.478 RESID 18 (I): ----- 0.057 ----- ----- ----- 0.085 RESID 19 (K): ----- 0.419 ----- ----- ----- 0.170 RESID 20 (V): ----- 0.371 ----- ----- ----- 0.288 RESID 21 (G): ----- ----- ----- ----- ----- 0.024 RESID 22 (S): ----- 0.342 ----- ----- ----- 0.480 RESID 23 (C): ----- 0.230 ----- ----- ----- -0.701 RESID 24 (F): ----- -0.190 ----- ----- ----- -0.645 RESID 25 (G): ----- ----- ----- ----- ----- -0.109 RESID 26 (F): ----- -0.157 ----- ----- ----- 0.452 RESID 27 (R): ----- 0.444 ----- ----- ----- -0.537 RESID 28 (S): ----- 0.028 ----- ----- ----- 0.925 RESID 29 (C): ----- 0.168 ----- ----- ----- -0.277 RESID 30 (C): ----- -0.001 ----- ----- ----- 0.480 RESID 31 (A): ----- -0.035 ----- ----- ----- 0.647 RESID 32 (W): ----- 0.021 ----- ----- ----- 0.088 RESID 33 (P): ----- 0.293 ----- ----- ----- ----- RESID 34 (W): ----- 0.355 ----- ----- ----- -0.501 RESID 35 (N): ----- -0.193 ----- ----- ----- -0.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 40 Average Difference: -0.127 +/- 0.330 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: 0.528 ppm Count: 32 Average Difference: -0.115 +/- 0.524 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.780 0.049 RESID 2 (F): H 8.888 8.888 8.395 0.493 RESID 3 (C): HA 4.608 4.608 4.865 -0.257 RESID 3 (C): H 8.428 8.428 7.870 0.558 RESID 4 (K): HA 4.079 4.079 4.200 -0.121 RESID 4 (K): H 8.527 8.527 9.098 -0.571 RESID 5 (G): H 8.773 8.773 9.029 -0.256 RESID 6 (G): H 7.623 7.623 8.302 -0.679 RESID 7 (S): HA 4.961 4.961 4.646 0.315 RESID 7 (S): H 8.559 8.559 7.558 1.001 RESID 8 (C): HA 5.506 5.506 5.108 0.398 RESID 8 (C): H 8.704 8.704 8.645 0.060 RESID 9 (H): HA 4.793 4.793 4.921 -0.128 RESID 9 (H): H 9.649 9.649 9.200 0.449 RESID 10 (F): HA 4.534 4.534 4.364 0.170 RESID 10 (F): H 9.201 9.201 8.920 0.281 RESID 11 (G): H 8.589 8.589 8.845 -0.256 RESID 12 (G): H 7.998 7.998 7.466 0.532 RESID 13 (C): HA 4.832 4.832 4.758 0.074 RESID 13 (C): H 8.547 8.547 8.084 0.463 RESID 14 (P): HA 4.433 4.433 4.154 0.279 RESID 15 (S): HA 3.967 3.967 3.931 0.036 RESID 15 (S): H 8.345 8.345 8.441 -0.096 RESID 16 (H): HA 4.305 4.305 4.344 -0.039 RESID 16 (H): H 8.346 8.346 6.982 1.364 RESID 17 (L): HA 4.536 4.536 3.775 0.761 RESID 17 (L): H 7.712 7.712 7.298 0.414 RESID 18 (I): HA 4.386 4.386 4.344 0.042 RESID 18 (I): H 8.938 8.938 8.853 0.085 RESID 19 (K): HA 4.804 4.804 4.402 0.402 RESID 19 (K): H 8.725 8.725 8.537 0.188 RESID 20 (V): HA 4.580 4.580 4.043 0.537 RESID 20 (V): H 8.753 8.753 8.379 0.374 RESID 21 (G): H 7.544 7.544 7.594 -0.050 RESID 22 (S): HA 5.060 5.060 4.916 0.144 RESID 22 (S): H 8.936 8.936 8.532 0.404 RESID 23 (C): HA 4.868 4.868 4.725 0.143 RESID 23 (C): H 8.014 8.014 8.511 -0.497 RESID 24 (F): HA 4.273 4.273 4.533 -0.260 RESID 24 (F): H 8.236 8.236 8.835 -0.599 RESID 25 (G): H 8.311 8.311 8.698 -0.387 RESID 26 (F): HA 4.463 4.463 4.612 -0.149 RESID 26 (F): H 8.317 8.317 7.909 0.408 RESID 27 (R): HA 4.731 4.731 4.401 0.330 RESID 27 (R): H 7.172 7.172 7.820 -0.648 RESID 28 (S): HA 4.716 4.716 4.718 -0.002 RESID 28 (S): H 9.075 9.075 8.432 0.643 RESID 29 (C): HA 4.819 4.819 4.773 0.046 RESID 29 (C): H 8.671 8.671 8.886 -0.215 RESID 30 (C): HA 5.522 5.522 5.514 0.008 RESID 30 (C): H 9.014 9.014 8.611 0.403 RESID 31 (A): HA 4.824 4.824 4.891 -0.067 RESID 31 (A): H 9.668 9.668 8.825 0.843 RESID 32 (W): HA 4.675 4.675 4.633 0.042 RESID 32 (W): H 8.444 8.444 8.725 -0.281 RESID 33 (P): HA 4.255 4.255 3.850 0.405 RESID 34 (W): HA 4.732 4.732 4.365 0.367 RESID 34 (W): H 7.301 7.301 7.865 -0.564 RESID 35 (N): HA 4.789 4.789 5.111 -0.322 RESID 35 (N): H 8.049 8.049 8.351 -0.302 N HA C CA CB H RESID 3 (C): ----- -0.257 ----- ----- ----- 0.558 RESID 4 (K): ----- -0.121 ----- ----- ----- -0.571 RESID 5 (G): ----- ----- ----- ----- ----- -0.256 RESID 6 (G): ----- ----- ----- ----- ----- -0.679 RESID 7 (S): ----- 0.315 ----- ----- ----- 1.001 RESID 8 (C): ----- 0.398 ----- ----- ----- 0.060 RESID 9 (H): ----- -0.128 ----- ----- ----- 0.449 RESID 10 (F): ----- 0.170 ----- ----- ----- 0.281 RESID 11 (G): ----- ----- ----- ----- ----- -0.256 RESID 12 (G): ----- ----- ----- ----- ----- 0.532 RESID 13 (C): ----- 0.074 ----- ----- ----- 0.463 RESID 14 (P): ----- 0.279 ----- ----- ----- ----- RESID 15 (S): ----- 0.036 ----- ----- ----- -0.096 RESID 16 (H): ----- -0.039 ----- ----- ----- 1.364 RESID 17 (L): ----- 0.761 ----- ----- ----- 0.414 RESID 18 (I): ----- 0.042 ----- ----- ----- 0.085 RESID 19 (K): ----- 0.402 ----- ----- ----- 0.188 RESID 20 (V): ----- 0.537 ----- ----- ----- 0.374 RESID 21 (G): ----- ----- ----- ----- ----- -0.050 RESID 22 (S): ----- 0.144 ----- ----- ----- 0.404 RESID 23 (C): ----- 0.143 ----- ----- ----- -0.497 RESID 24 (F): ----- -0.260 ----- ----- ----- -0.599 RESID 25 (G): ----- ----- ----- ----- ----- -0.387 RESID 26 (F): ----- -0.149 ----- ----- ----- 0.408 RESID 27 (R): ----- 0.330 ----- ----- ----- -0.648 RESID 28 (S): ----- -0.002 ----- ----- ----- 0.643 RESID 29 (C): ----- 0.046 ----- ----- ----- -0.215 RESID 30 (C): ----- 0.008 ----- ----- ----- 0.403 RESID 31 (A): ----- -0.067 ----- ----- ----- 0.843 RESID 32 (W): ----- 0.042 ----- ----- ----- -0.281 RESID 33 (P): ----- 0.405 ----- ----- ----- ----- RESID 34 (W): ----- 0.367 ----- ----- ----- -0.564 RESID 35 (N): ----- -0.322 ----- ----- ----- -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 40 Average Difference: -0.129 +/- 0.336 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: 0.525 ppm Count: 32 Average Difference: -0.111 +/- 0.521 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 5.051 -0.222 RESID 2 (F): H 8.888 8.888 8.387 0.501 RESID 3 (C): HA 4.608 4.608 4.842 -0.234 RESID 3 (C): H 8.428 8.428 7.802 0.626 RESID 4 (K): HA 4.079 4.079 4.135 -0.056 RESID 4 (K): H 8.527 8.527 9.158 -0.631 RESID 5 (G): H 8.773 8.773 8.916 -0.143 RESID 6 (G): H 7.623 7.623 8.087 -0.464 RESID 7 (S): HA 4.961 4.961 5.164 -0.203 RESID 7 (S): H 8.559 8.559 8.198 0.361 RESID 8 (C): HA 5.506 5.506 4.998 0.508 RESID 8 (C): H 8.704 8.704 8.518 0.186 RESID 9 (H): HA 4.793 4.793 4.792 0.001 RESID 9 (H): H 9.649 9.649 9.225 0.424 RESID 10 (F): HA 4.534 4.534 4.338 0.196 RESID 10 (F): H 9.201 9.201 8.968 0.233 RESID 11 (G): H 8.589 8.589 9.189 -0.600 RESID 12 (G): H 7.998 7.998 7.538 0.460 RESID 13 (C): HA 4.832 4.832 4.784 0.048 RESID 13 (C): H 8.547 8.547 8.141 0.406 RESID 14 (P): HA 4.433 4.433 4.124 0.309 RESID 15 (S): HA 3.967 3.967 3.916 0.051 RESID 15 (S): H 8.345 8.345 8.382 -0.037 RESID 16 (H): HA 4.305 4.305 4.277 0.028 RESID 16 (H): H 8.346 8.346 7.035 1.311 RESID 17 (L): HA 4.536 4.536 3.876 0.660 RESID 17 (L): H 7.712 7.712 7.378 0.334 RESID 18 (I): HA 4.386 4.386 4.396 -0.010 RESID 18 (I): H 8.938 8.938 8.919 0.019 RESID 19 (K): HA 4.804 4.804 4.425 0.379 RESID 19 (K): H 8.725 8.725 8.554 0.171 RESID 20 (V): HA 4.580 4.580 4.013 0.567 RESID 20 (V): H 8.753 8.753 8.078 0.675 RESID 21 (G): H 7.544 7.544 7.392 0.152 RESID 22 (S): HA 5.060 5.060 4.778 0.282 RESID 22 (S): H 8.936 8.936 8.549 0.387 RESID 23 (C): HA 4.868 4.868 4.792 0.076 RESID 23 (C): H 8.014 8.014 8.633 -0.619 RESID 24 (F): HA 4.273 4.273 4.517 -0.244 RESID 24 (F): H 8.236 8.236 8.799 -0.563 RESID 25 (G): H 8.311 8.311 8.420 -0.109 RESID 26 (F): HA 4.463 4.463 4.639 -0.176 RESID 26 (F): H 8.317 8.317 7.887 0.430 RESID 27 (R): HA 4.731 4.731 4.314 0.417 RESID 27 (R): H 7.172 7.172 7.689 -0.517 RESID 28 (S): HA 4.716 4.716 4.781 -0.065 RESID 28 (S): H 9.075 9.075 8.286 0.789 RESID 29 (C): HA 4.819 4.819 4.642 0.177 RESID 29 (C): H 8.671 8.671 8.749 -0.078 RESID 30 (C): HA 5.522 5.522 5.364 0.158 RESID 30 (C): H 9.014 9.014 8.274 0.740 RESID 31 (A): HA 4.824 4.824 4.856 -0.032 RESID 31 (A): H 9.668 9.668 8.795 0.873 RESID 32 (W): HA 4.675 4.675 4.667 0.008 RESID 32 (W): H 8.444 8.444 8.779 -0.335 RESID 33 (P): HA 4.255 4.255 3.867 0.388 RESID 34 (W): HA 4.732 4.732 4.370 0.362 RESID 34 (W): H 7.301 7.301 7.799 -0.498 RESID 35 (N): HA 4.789 4.789 5.119 -0.330 RESID 35 (N): H 8.049 8.049 8.377 -0.328 N HA C CA CB H RESID 3 (C): ----- -0.234 ----- ----- ----- 0.626 RESID 4 (K): ----- -0.056 ----- ----- ----- -0.631 RESID 5 (G): ----- ----- ----- ----- ----- -0.143 RESID 6 (G): ----- ----- ----- ----- ----- -0.464 RESID 7 (S): ----- -0.203 ----- ----- ----- 0.361 RESID 8 (C): ----- 0.508 ----- ----- ----- 0.186 RESID 9 (H): ----- 0.001 ----- ----- ----- 0.424 RESID 10 (F): ----- 0.196 ----- ----- ----- 0.233 RESID 11 (G): ----- ----- ----- ----- ----- -0.600 RESID 12 (G): ----- ----- ----- ----- ----- 0.460 RESID 13 (C): ----- 0.048 ----- ----- ----- 0.406 RESID 14 (P): ----- 0.309 ----- ----- ----- ----- RESID 15 (S): ----- 0.051 ----- ----- ----- -0.037 RESID 16 (H): ----- 0.028 ----- ----- ----- 1.311 RESID 17 (L): ----- 0.660 ----- ----- ----- 0.334 RESID 18 (I): ----- -0.010 ----- ----- ----- 0.019 RESID 19 (K): ----- 0.379 ----- ----- ----- 0.171 RESID 20 (V): ----- 0.567 ----- ----- ----- 0.675 RESID 21 (G): ----- ----- ----- ----- ----- 0.152 RESID 22 (S): ----- 0.282 ----- ----- ----- 0.387 RESID 23 (C): ----- 0.076 ----- ----- ----- -0.619 RESID 24 (F): ----- -0.244 ----- ----- ----- -0.563 RESID 25 (G): ----- ----- ----- ----- ----- -0.109 RESID 26 (F): ----- -0.176 ----- ----- ----- 0.430 RESID 27 (R): ----- 0.417 ----- ----- ----- -0.517 RESID 28 (S): ----- -0.065 ----- ----- ----- 0.789 RESID 29 (C): ----- 0.177 ----- ----- ----- -0.078 RESID 30 (C): ----- 0.158 ----- ----- ----- 0.740 RESID 31 (A): ----- -0.032 ----- ----- ----- 0.873 RESID 32 (W): ----- 0.008 ----- ----- ----- -0.335 RESID 33 (P): ----- 0.388 ----- ----- ----- ----- RESID 34 (W): ----- 0.362 ----- ----- ----- -0.498 RESID 35 (N): ----- -0.330 ----- ----- ----- -0.328 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 40 Average Difference: -0.116 +/- 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: 0.515 ppm Count: 32 Average Difference: -0.130 +/- 0.506 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.891 -0.062 RESID 2 (F): H 8.888 8.888 8.411 0.477 RESID 3 (C): HA 4.608 4.608 4.887 -0.279 RESID 3 (C): H 8.428 8.428 7.874 0.554 RESID 4 (K): HA 4.079 4.079 4.195 -0.116 RESID 4 (K): H 8.527 8.527 9.137 -0.610 RESID 5 (G): H 8.773 8.773 9.135 -0.362 RESID 6 (G): H 7.623 7.623 8.322 -0.699 RESID 7 (S): HA 4.961 4.961 4.738 0.223 RESID 7 (S): H 8.559 8.559 8.197 0.362 RESID 8 (C): HA 5.506 5.506 5.097 0.409 RESID 8 (C): H 8.704 8.704 8.433 0.271 RESID 9 (H): HA 4.793 4.793 4.764 0.029 RESID 9 (H): H 9.649 9.649 9.258 0.391 RESID 10 (F): HA 4.534 4.534 4.136 0.398 RESID 10 (F): H 9.201 9.201 8.937 0.264 RESID 11 (G): H 8.589 8.589 8.943 -0.354 RESID 12 (G): H 7.998 7.998 7.443 0.555 RESID 13 (C): HA 4.832 4.832 4.745 0.087 RESID 13 (C): H 8.547 8.547 8.122 0.425 RESID 14 (P): HA 4.433 4.433 4.131 0.302 RESID 15 (S): HA 3.967 3.967 3.888 0.079 RESID 15 (S): H 8.345 8.345 8.414 -0.069 RESID 16 (H): HA 4.305 4.305 4.435 -0.130 RESID 16 (H): H 8.346 8.346 6.759 1.587 RESID 17 (L): HA 4.536 4.536 3.844 0.692 RESID 17 (L): H 7.712 7.712 7.327 0.385 RESID 18 (I): HA 4.386 4.386 4.313 0.073 RESID 18 (I): H 8.938 8.938 8.850 0.088 RESID 19 (K): HA 4.804 4.804 4.504 0.300 RESID 19 (K): H 8.725 8.725 8.496 0.229 RESID 20 (V): HA 4.580 4.580 4.062 0.518 RESID 20 (V): H 8.753 8.753 8.247 0.506 RESID 21 (G): H 7.544 7.544 7.457 0.087 RESID 22 (S): HA 5.060 5.060 4.987 0.073 RESID 22 (S): H 8.936 8.936 8.459 0.477 RESID 23 (C): HA 4.868 4.868 4.646 0.222 RESID 23 (C): H 8.014 8.014 8.845 -0.831 RESID 24 (F): HA 4.273 4.273 4.303 -0.031 RESID 24 (F): H 8.236 8.236 8.783 -0.547 RESID 25 (G): H 8.311 8.311 7.851 0.460 RESID 26 (F): HA 4.463 4.463 4.392 0.071 RESID 26 (F): H 8.317 8.317 7.616 0.701 RESID 27 (R): HA 4.731 4.731 4.450 0.281 RESID 27 (R): H 7.172 7.172 7.608 -0.436 RESID 28 (S): HA 4.716 4.716 4.769 -0.053 RESID 28 (S): H 9.075 9.075 8.287 0.788 RESID 29 (C): HA 4.819 4.819 5.041 -0.222 RESID 29 (C): H 8.671 8.671 8.881 -0.210 RESID 30 (C): HA 5.522 5.522 5.424 0.098 RESID 30 (C): H 9.014 9.014 8.896 0.118 RESID 31 (A): HA 4.824 4.824 4.956 -0.132 RESID 31 (A): H 9.668 9.668 9.079 0.590 RESID 32 (W): HA 4.675 4.675 4.709 -0.034 RESID 32 (W): H 8.444 8.444 8.129 0.315 RESID 33 (P): HA 4.255 4.255 4.041 0.214 RESID 34 (W): HA 4.732 4.732 4.368 0.364 RESID 34 (W): H 7.301 7.301 7.781 -0.480 RESID 35 (N): HA 4.789 4.789 5.114 -0.325 RESID 35 (N): H 8.049 8.049 8.313 -0.264 N HA C CA CB H RESID 3 (C): ----- -0.279 ----- ----- ----- 0.554 RESID 4 (K): ----- -0.116 ----- ----- ----- -0.610 RESID 5 (G): ----- ----- ----- ----- ----- -0.362 RESID 6 (G): ----- ----- ----- ----- ----- -0.699 RESID 7 (S): ----- 0.223 ----- ----- ----- 0.362 RESID 8 (C): ----- 0.409 ----- ----- ----- 0.271 RESID 9 (H): ----- 0.029 ----- ----- ----- 0.391 RESID 10 (F): ----- 0.398 ----- ----- ----- 0.264 RESID 11 (G): ----- ----- ----- ----- ----- -0.354 RESID 12 (G): ----- ----- ----- ----- ----- 0.555 RESID 13 (C): ----- 0.087 ----- ----- ----- 0.425 RESID 14 (P): ----- 0.302 ----- ----- ----- ----- RESID 15 (S): ----- 0.079 ----- ----- ----- -0.069 RESID 16 (H): ----- -0.130 ----- ----- ----- 1.587 RESID 17 (L): ----- 0.692 ----- ----- ----- 0.385 RESID 18 (I): ----- 0.073 ----- ----- ----- 0.088 RESID 19 (K): ----- 0.300 ----- ----- ----- 0.229 RESID 20 (V): ----- 0.518 ----- ----- ----- 0.506 RESID 21 (G): ----- ----- ----- ----- ----- 0.087 RESID 22 (S): ----- 0.073 ----- ----- ----- 0.477 RESID 23 (C): ----- 0.222 ----- ----- ----- -0.831 RESID 24 (F): ----- -0.031 ----- ----- ----- -0.547 RESID 25 (G): ----- ----- ----- ----- ----- 0.460 RESID 26 (F): ----- 0.071 ----- ----- ----- 0.701 RESID 27 (R): ----- 0.281 ----- ----- ----- -0.436 RESID 28 (S): ----- -0.053 ----- ----- ----- 0.788 RESID 29 (C): ----- -0.222 ----- ----- ----- -0.210 RESID 30 (C): ----- 0.098 ----- ----- ----- 0.118 RESID 31 (A): ----- -0.132 ----- ----- ----- 0.590 RESID 32 (W): ----- -0.034 ----- ----- ----- 0.315 RESID 33 (P): ----- 0.214 ----- ----- ----- ----- RESID 34 (W): ----- 0.364 ----- ----- ----- -0.480 RESID 35 (N): ----- -0.325 ----- ----- ----- -0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 40 Average Difference: -0.092 +/- 0.293 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: 0.533 ppm Count: 32 Average Difference: -0.149 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.903 -0.074 RESID 2 (F): H 8.888 8.888 8.426 0.462 RESID 3 (C): HA 4.608 4.608 4.900 -0.292 RESID 3 (C): H 8.428 8.428 7.774 0.654 RESID 4 (K): HA 4.079 4.079 4.194 -0.115 RESID 4 (K): H 8.527 8.527 9.108 -0.581 RESID 5 (G): H 8.773 8.773 9.068 -0.295 RESID 6 (G): H 7.623 7.623 8.284 -0.661 RESID 7 (S): HA 4.961 4.961 4.708 0.253 RESID 7 (S): H 8.559 8.559 7.889 0.670 RESID 8 (C): HA 5.506 5.506 5.155 0.351 RESID 8 (C): H 8.704 8.704 8.445 0.259 RESID 9 (H): HA 4.793 4.793 4.907 -0.114 RESID 9 (H): H 9.649 9.649 9.334 0.315 RESID 10 (F): HA 4.534 4.534 4.334 0.200 RESID 10 (F): H 9.201 9.201 8.833 0.368 RESID 11 (G): H 8.589 8.589 9.033 -0.444 RESID 12 (G): H 7.998 7.998 7.297 0.701 RESID 13 (C): HA 4.832 4.832 4.676 0.156 RESID 13 (C): H 8.547 8.547 8.208 0.339 RESID 14 (P): HA 4.433 4.433 4.090 0.343 RESID 15 (S): HA 3.967 3.967 3.937 0.030 RESID 15 (S): H 8.345 8.345 8.437 -0.092 RESID 16 (H): HA 4.305 4.305 4.297 0.008 RESID 16 (H): H 8.346 8.346 6.979 1.367 RESID 17 (L): HA 4.536 4.536 3.854 0.682 RESID 17 (L): H 7.712 7.712 7.365 0.347 RESID 18 (I): HA 4.386 4.386 4.362 0.024 RESID 18 (I): H 8.938 8.938 8.905 0.033 RESID 19 (K): HA 4.804 4.804 4.473 0.331 RESID 19 (K): H 8.725 8.725 8.519 0.206 RESID 20 (V): HA 4.580 4.580 4.066 0.514 RESID 20 (V): H 8.753 8.753 8.200 0.553 RESID 21 (G): H 7.544 7.544 7.501 0.043 RESID 22 (S): HA 5.060 5.060 4.814 0.246 RESID 22 (S): H 8.936 8.936 8.533 0.403 RESID 23 (C): HA 4.868 4.868 4.731 0.137 RESID 23 (C): H 8.014 8.014 8.384 -0.370 RESID 24 (F): HA 4.273 4.273 4.453 -0.180 RESID 24 (F): H 8.236 8.236 8.722 -0.486 RESID 25 (G): H 8.311 8.311 8.430 -0.119 RESID 26 (F): HA 4.463 4.463 4.617 -0.154 RESID 26 (F): H 8.317 8.317 7.913 0.404 RESID 27 (R): HA 4.731 4.731 4.469 0.262 RESID 27 (R): H 7.172 7.172 7.783 -0.611 RESID 28 (S): HA 4.716 4.716 4.784 -0.068 RESID 28 (S): H 9.075 9.075 8.449 0.626 RESID 29 (C): HA 4.819 4.819 4.774 0.045 RESID 29 (C): H 8.671 8.671 8.955 -0.284 RESID 30 (C): HA 5.522 5.522 5.417 0.105 RESID 30 (C): H 9.014 9.014 8.882 0.132 RESID 31 (A): HA 4.824 4.824 4.883 -0.059 RESID 31 (A): H 9.668 9.668 8.943 0.725 RESID 32 (W): HA 4.675 4.675 4.677 -0.002 RESID 32 (W): H 8.444 8.444 8.438 0.006 RESID 33 (P): HA 4.255 4.255 3.874 0.381 RESID 34 (W): HA 4.732 4.732 4.374 0.358 RESID 34 (W): H 7.301 7.301 7.698 -0.397 RESID 35 (N): HA 4.789 4.789 5.115 -0.326 RESID 35 (N): H 8.049 8.049 8.320 -0.271 N HA C CA CB H RESID 3 (C): ----- -0.292 ----- ----- ----- 0.654 RESID 4 (K): ----- -0.115 ----- ----- ----- -0.581 RESID 5 (G): ----- ----- ----- ----- ----- -0.295 RESID 6 (G): ----- ----- ----- ----- ----- -0.661 RESID 7 (S): ----- 0.253 ----- ----- ----- 0.670 RESID 8 (C): ----- 0.351 ----- ----- ----- 0.259 RESID 9 (H): ----- -0.114 ----- ----- ----- 0.315 RESID 10 (F): ----- 0.200 ----- ----- ----- 0.368 RESID 11 (G): ----- ----- ----- ----- ----- -0.444 RESID 12 (G): ----- ----- ----- ----- ----- 0.701 RESID 13 (C): ----- 0.156 ----- ----- ----- 0.339 RESID 14 (P): ----- 0.343 ----- ----- ----- ----- RESID 15 (S): ----- 0.030 ----- ----- ----- -0.092 RESID 16 (H): ----- 0.008 ----- ----- ----- 1.367 RESID 17 (L): ----- 0.682 ----- ----- ----- 0.347 RESID 18 (I): ----- 0.024 ----- ----- ----- 0.033 RESID 19 (K): ----- 0.331 ----- ----- ----- 0.206 RESID 20 (V): ----- 0.514 ----- ----- ----- 0.553 RESID 21 (G): ----- ----- ----- ----- ----- 0.043 RESID 22 (S): ----- 0.246 ----- ----- ----- 0.403 RESID 23 (C): ----- 0.137 ----- ----- ----- -0.370 RESID 24 (F): ----- -0.180 ----- ----- ----- -0.486 RESID 25 (G): ----- ----- ----- ----- ----- -0.119 RESID 26 (F): ----- -0.154 ----- ----- ----- 0.404 RESID 27 (R): ----- 0.262 ----- ----- ----- -0.611 RESID 28 (S): ----- -0.068 ----- ----- ----- 0.626 RESID 29 (C): ----- 0.045 ----- ----- ----- -0.284 RESID 30 (C): ----- 0.105 ----- ----- ----- 0.132 RESID 31 (A): ----- -0.059 ----- ----- ----- 0.725 RESID 32 (W): ----- -0.002 ----- ----- ----- 0.006 RESID 33 (P): ----- 0.381 ----- ----- ----- ----- RESID 34 (W): ----- 0.358 ----- ----- ----- -0.397 RESID 35 (N): ----- -0.326 ----- ----- ----- -0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 40 Average Difference: -0.120 +/- 0.343 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: 0.492 ppm Count: 32 Average Difference: -0.125 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.829 4.829 4.687 0.142 RESID 2 (F): H 8.888 8.888 8.617 0.271 RESID 3 (C): HA 4.608 4.608 4.886 -0.278 RESID 3 (C): H 8.428 8.428 8.032 0.396 RESID 4 (K): HA 4.079 4.079 4.120 -0.041 RESID 4 (K): H 8.527 8.527 9.168 -0.641 RESID 5 (G): H 8.773 8.773 9.061 -0.288 RESID 6 (G): H 7.623 7.623 8.128 -0.505 RESID 7 (S): HA 4.961 4.961 4.814 0.147 RESID 7 (S): H 8.559 8.559 8.098 0.461 RESID 8 (C): HA 5.506 5.506 5.043 0.463 RESID 8 (C): H 8.704 8.704 8.482 0.222 RESID 9 (H): HA 4.793 4.793 4.903 -0.110 RESID 9 (H): H 9.649 9.649 9.206 0.443 RESID 10 (F): HA 4.534 4.534 4.322 0.212 RESID 10 (F): H 9.201 9.201 9.019 0.182 RESID 11 (G): H 8.589 8.589 9.116 -0.527 RESID 12 (G): H 7.998 7.998 7.603 0.395 RESID 13 (C): HA 4.832 4.832 4.864 -0.032 RESID 13 (C): H 8.547 8.547 8.107 0.440 RESID 14 (P): HA 4.433 4.433 4.054 0.379 RESID 15 (S): HA 3.967 3.967 3.943 0.024 RESID 15 (S): H 8.345 8.345 8.421 -0.076 RESID 16 (H): HA 4.305 4.305 4.396 -0.091 RESID 16 (H): H 8.346 8.346 6.834 1.512 RESID 17 (L): HA 4.536 4.536 3.812 0.724 RESID 17 (L): H 7.712 7.712 7.307 0.405 RESID 18 (I): HA 4.386 4.386 4.312 0.074 RESID 18 (I): H 8.938 8.938 8.846 0.092 RESID 19 (K): HA 4.804 4.804 4.356 0.448 RESID 19 (K): H 8.725 8.725 8.527 0.198 RESID 20 (V): HA 4.580 4.580 4.108 0.472 RESID 20 (V): H 8.753 8.753 8.468 0.285 RESID 21 (G): H 7.544 7.544 7.616 -0.072 RESID 22 (S): HA 5.060 5.060 4.765 0.295 RESID 22 (S): H 8.936 8.936 8.487 0.449 RESID 23 (C): HA 4.868 4.868 4.749 0.119 RESID 23 (C): H 8.014 8.014 8.615 -0.601 RESID 24 (F): HA 4.273 4.273 4.543 -0.270 RESID 24 (F): H 8.236 8.236 8.825 -0.589 RESID 25 (G): H 8.311 8.311 8.281 0.030 RESID 26 (F): HA 4.463 4.463 4.557 -0.094 RESID 26 (F): H 8.317 8.317 7.765 0.552 RESID 27 (R): HA 4.731 4.731 4.515 0.216 RESID 27 (R): H 7.172 7.172 7.708 -0.536 RESID 28 (S): HA 4.716 4.716 4.775 -0.059 RESID 28 (S): H 9.075 9.075 8.487 0.588 RESID 29 (C): HA 4.819 4.819 4.731 0.088 RESID 29 (C): H 8.671 8.671 8.888 -0.217 RESID 30 (C): HA 5.522 5.522 5.525 -0.003 RESID 30 (C): H 9.014 9.014 8.284 0.730 RESID 31 (A): HA 4.824 4.824 4.851 -0.027 RESID 31 (A): H 9.668 9.668 8.984 0.684 RESID 32 (W): HA 4.675 4.675 4.674 0.001 RESID 32 (W): H 8.444 8.444 8.099 0.345 RESID 33 (P): HA 4.255 4.255 4.107 0.148 RESID 34 (W): HA 4.732 4.732 4.379 0.353 RESID 34 (W): H 7.301 7.301 7.724 -0.423 RESID 35 (N): HA 4.789 4.789 4.993 -0.204 RESID 35 (N): H 8.049 8.049 8.420 -0.371 N HA C CA CB H RESID 3 (C): ----- -0.278 ----- ----- ----- 0.396 RESID 4 (K): ----- -0.041 ----- ----- ----- -0.641 RESID 5 (G): ----- ----- ----- ----- ----- -0.288 RESID 6 (G): ----- ----- ----- ----- ----- -0.505 RESID 7 (S): ----- 0.147 ----- ----- ----- 0.461 RESID 8 (C): ----- 0.463 ----- ----- ----- 0.222 RESID 9 (H): ----- -0.110 ----- ----- ----- 0.443 RESID 10 (F): ----- 0.212 ----- ----- ----- 0.182 RESID 11 (G): ----- ----- ----- ----- ----- -0.527 RESID 12 (G): ----- ----- ----- ----- ----- 0.395 RESID 13 (C): ----- -0.032 ----- ----- ----- 0.440 RESID 14 (P): ----- 0.379 ----- ----- ----- ----- RESID 15 (S): ----- 0.024 ----- ----- ----- -0.076 RESID 16 (H): ----- -0.091 ----- ----- ----- 1.512 RESID 17 (L): ----- 0.724 ----- ----- ----- 0.405 RESID 18 (I): ----- 0.074 ----- ----- ----- 0.092 RESID 19 (K): ----- 0.448 ----- ----- ----- 0.198 RESID 20 (V): ----- 0.472 ----- ----- ----- 0.285 RESID 21 (G): ----- ----- ----- ----- ----- -0.072 RESID 22 (S): ----- 0.295 ----- ----- ----- 0.449 RESID 23 (C): ----- 0.119 ----- ----- ----- -0.601 RESID 24 (F): ----- -0.270 ----- ----- ----- -0.589 RESID 25 (G): ----- ----- ----- ----- ----- 0.030 RESID 26 (F): ----- -0.094 ----- ----- ----- 0.552 RESID 27 (R): ----- 0.216 ----- ----- ----- -0.536 RESID 28 (S): ----- -0.059 ----- ----- ----- 0.588 RESID 29 (C): ----- 0.088 ----- ----- ----- -0.217 RESID 30 (C): ----- -0.003 ----- ----- ----- 0.730 RESID 31 (A): ----- -0.027 ----- ----- ----- 0.684 RESID 32 (W): ----- 0.001 ----- ----- ----- 0.345 RESID 33 (P): ----- 0.148 ----- ----- ----- ----- RESID 34 (W): ----- 0.353 ----- ----- ----- -0.423 RESID 35 (N): ----- -0.204 ----- ----- ----- -0.371 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 40 Average Difference: -0.142 +/- 0.368 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: 0.501 ppm Count: 32 Average Difference: -0.120 +/- 0.494 ppm