For BMRB entry 18347: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.384 -0.434 RESID 2 (F): H 8.596 8.596 8.316 0.280 RESID 3 (G): H 8.018 8.018 8.414 -0.396 RESID 4 (C): HA 4.343 4.343 4.764 -0.421 RESID 4 (C): H 7.645 7.645 8.456 -0.811 RESID 5 (P): HA 4.704 4.704 4.496 0.208 RESID 6 (F): HA 4.656 4.656 4.322 0.334 RESID 6 (F): H 7.378 7.378 7.566 -0.188 RESID 7 (N): HA 5.074 5.074 4.942 0.132 RESID 7 (N): H 8.689 8.689 8.226 0.463 RESID 8 (E): HA 3.937 3.937 4.127 -0.190 RESID 8 (E): H 8.572 8.572 8.941 -0.369 RESID 9 (N): HA 4.490 4.490 4.445 0.045 RESID 9 (N): H 8.767 8.767 8.697 0.070 RESID 10 (E): HA 4.171 4.171 4.183 -0.012 RESID 10 (E): H 7.719 7.719 8.093 -0.374 RESID 11 (C): HA 4.876 4.876 4.287 0.589 RESID 11 (C): H 7.274 7.274 8.127 -0.853 RESID 12 (H): HA 3.991 3.991 4.317 -0.326 RESID 12 (H): H 8.666 8.666 9.014 -0.348 RESID 13 (A): HA 3.995 3.995 4.065 -0.070 RESID 13 (A): H 8.460 8.460 8.480 -0.020 RESID 14 (H): HA 4.306 4.306 4.276 0.030 RESID 14 (H): H 8.278 8.278 8.759 -0.481 RESID 15 (C): HA 3.936 3.936 4.012 -0.076 RESID 15 (C): H 8.314 8.314 8.361 -0.047 RESID 16 (L): HA 4.179 4.179 4.379 -0.200 RESID 16 (L): H 8.030 8.030 8.382 -0.352 RESID 17 (S): HA 4.251 4.251 4.305 -0.054 RESID 17 (S): H 7.951 7.951 7.552 0.399 RESID 18 (I): HA 4.608 4.608 4.523 0.085 RESID 18 (I): H 7.008 7.008 7.347 -0.339 RESID 19 (G): H 7.695 7.695 7.681 0.014 RESID 20 (R): HA 4.638 4.638 4.227 0.411 RESID 20 (R): H 8.020 8.020 7.745 0.275 RESID 21 (K): HA 4.024 4.024 4.194 -0.170 RESID 21 (K): H 8.317 8.317 8.447 -0.130 RESID 22 (F): HA 4.619 4.619 4.608 0.011 RESID 22 (F): H 7.901 7.901 7.562 0.339 RESID 23 (G): H 7.972 7.972 8.238 -0.266 RESID 24 (F): HA 5.012 5.012 5.668 -0.656 RESID 24 (F): H 8.715 8.715 8.291 0.424 RESID 25 (C): HA 5.196 5.196 4.736 0.460 RESID 25 (C): H 8.773 8.773 8.514 0.259 RESID 26 (A): HA 4.706 4.706 4.733 -0.027 RESID 26 (A): H 9.227 9.227 8.290 0.937 RESID 27 (G): H 8.273 8.273 8.356 -0.083 RESID 28 (P): HA 4.340 4.340 4.415 -0.075 RESID 29 (L): HA 3.904 3.904 4.398 -0.494 RESID 29 (L): H 9.231 9.231 7.592 1.639 RESID 31 (A): HA 3.690 3.690 4.620 -0.930 RESID 32 (T): HA 4.306 4.306 4.504 -0.198 RESID 33 (C): HA 4.951 4.951 4.686 0.265 RESID 33 (C): H 9.122 9.122 8.329 0.793 RESID 34 (T): HA 4.317 4.317 4.376 -0.059 RESID 34 (T): H 9.245 9.245 8.482 0.763 RESID 35 (C): HA 5.383 5.383 4.415 0.968 RESID 35 (C): H 8.797 8.797 8.921 -0.124 RESID 36 (G): H 8.169 8.169 9.104 -0.935 RESID 37 (K): HA 4.276 4.276 4.593 -0.317 RESID 37 (K): H 8.396 8.396 8.005 0.391 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.396 RESID 4 (C): ----- -0.421 ----- ----- ----- -0.811 RESID 5 (P): ----- 0.208 ----- ----- ----- ----- RESID 6 (F): ----- 0.334 ----- ----- ----- -0.188 RESID 7 (N): ----- 0.132 ----- ----- ----- 0.463 RESID 8 (E): ----- -0.190 ----- ----- ----- -0.369 RESID 9 (N): ----- 0.045 ----- ----- ----- 0.070 RESID 10 (E): ----- -0.012 ----- ----- ----- -0.374 RESID 11 (C): ----- 0.589 ----- ----- ----- -0.853 RESID 12 (H): ----- -0.326 ----- ----- ----- -0.348 RESID 13 (A): ----- -0.070 ----- ----- ----- -0.020 RESID 14 (H): ----- 0.030 ----- ----- ----- -0.481 RESID 15 (C): ----- -0.076 ----- ----- ----- -0.047 RESID 16 (L): ----- -0.200 ----- ----- ----- -0.352 RESID 17 (S): ----- -0.054 ----- ----- ----- 0.399 RESID 18 (I): ----- 0.085 ----- ----- ----- -0.339 RESID 19 (G): ----- ----- ----- ----- ----- 0.014 RESID 20 (R): ----- 0.411 ----- ----- ----- 0.275 RESID 21 (K): ----- -0.170 ----- ----- ----- -0.130 RESID 22 (F): ----- 0.011 ----- ----- ----- 0.339 RESID 23 (G): ----- ----- ----- ----- ----- -0.266 RESID 24 (F): ----- -0.656 ----- ----- ----- 0.424 RESID 25 (C): ----- 0.460 ----- ----- ----- 0.259 RESID 26 (A): ----- -0.027 ----- ----- ----- 0.937 RESID 27 (G): ----- ----- ----- ----- ----- -0.083 RESID 28 (P): ----- -0.075 ----- ----- ----- ----- RESID 29 (L): ----- -0.494 ----- ----- ----- 1.639 RESID 31 (A): ----- -0.930 ----- ----- ----- ----- RESID 32 (T): ----- -0.198 ----- ----- ----- ----- RESID 33 (C): ----- 0.265 ----- ----- ----- 0.793 RESID 34 (T): ----- -0.059 ----- ----- ----- 0.763 RESID 35 (C): ----- 0.968 ----- ----- ----- -0.124 RESID 36 (G): ----- ----- ----- ----- ----- -0.935 RESID 37 (K): ----- -0.317 ----- ----- ----- 0.391 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 40 Average Difference: -0.030 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.546 ppm Count: 31 Average Difference: -0.030 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.506 -0.556 RESID 2 (F): H 8.596 8.596 8.551 0.045 RESID 3 (G): H 8.018 8.018 8.002 0.016 RESID 4 (C): HA 4.343 4.343 4.503 -0.160 RESID 4 (C): H 7.645 7.645 8.574 -0.929 RESID 5 (P): HA 4.704 4.704 4.519 0.185 RESID 6 (F): HA 4.656 4.656 4.433 0.223 RESID 6 (F): H 7.378 7.378 7.477 -0.099 RESID 7 (N): HA 5.074 5.074 4.848 0.226 RESID 7 (N): H 8.689 8.689 8.291 0.398 RESID 8 (E): HA 3.937 3.937 4.151 -0.214 RESID 8 (E): H 8.572 8.572 7.777 0.795 RESID 9 (N): HA 4.490 4.490 4.448 0.042 RESID 9 (N): H 8.767 8.767 8.748 0.019 RESID 10 (E): HA 4.171 4.171 4.271 -0.100 RESID 10 (E): H 7.719 7.719 8.101 -0.382 RESID 11 (C): HA 4.876 4.876 4.309 0.567 RESID 11 (C): H 7.274 7.274 8.203 -0.929 RESID 12 (H): HA 3.991 3.991 4.372 -0.381 RESID 12 (H): H 8.666 8.666 8.969 -0.303 RESID 13 (A): HA 3.995 3.995 4.077 -0.082 RESID 13 (A): H 8.460 8.460 8.085 0.375 RESID 14 (H): HA 4.306 4.306 4.318 -0.012 RESID 14 (H): H 8.278 8.278 8.796 -0.518 RESID 15 (C): HA 3.936 3.936 4.014 -0.078 RESID 15 (C): H 8.314 8.314 8.266 0.048 RESID 16 (L): HA 4.179 4.179 4.421 -0.242 RESID 16 (L): H 8.030 8.030 8.325 -0.295 RESID 17 (S): HA 4.251 4.251 4.320 -0.069 RESID 17 (S): H 7.951 7.951 7.629 0.322 RESID 18 (I): HA 4.608 4.608 4.549 0.059 RESID 18 (I): H 7.008 7.008 7.327 -0.319 RESID 19 (G): H 7.695 7.695 7.563 0.132 RESID 20 (R): HA 4.638 4.638 4.185 0.453 RESID 20 (R): H 8.020 8.020 7.574 0.446 RESID 21 (K): HA 4.024 4.024 4.131 -0.107 RESID 21 (K): H 8.317 8.317 8.570 -0.253 RESID 22 (F): HA 4.619 4.619 4.667 -0.048 RESID 22 (F): H 7.901 7.901 7.306 0.595 RESID 23 (G): H 7.972 7.972 8.265 -0.293 RESID 24 (F): HA 5.012 5.012 5.191 -0.179 RESID 24 (F): H 8.715 8.715 8.353 0.362 RESID 25 (C): HA 5.196 5.196 5.058 0.138 RESID 25 (C): H 8.773 8.773 8.722 0.051 RESID 26 (A): HA 4.706 4.706 5.093 -0.387 RESID 26 (A): H 9.227 9.227 8.691 0.536 RESID 27 (G): H 8.273 8.273 8.052 0.221 RESID 28 (P): HA 4.340 4.340 4.458 -0.118 RESID 29 (L): HA 3.904 3.904 4.520 -0.616 RESID 29 (L): H 9.231 9.231 7.726 1.505 RESID 31 (A): HA 3.690 3.690 4.600 -0.910 RESID 32 (T): HA 4.306 4.306 4.340 -0.034 RESID 33 (C): HA 4.951 4.951 4.606 0.345 RESID 33 (C): H 9.122 9.122 8.681 0.441 RESID 34 (T): HA 4.317 4.317 4.557 -0.240 RESID 34 (T): H 9.245 9.245 8.955 0.290 RESID 35 (C): HA 5.383 5.383 4.744 0.639 RESID 35 (C): H 8.797 8.797 8.985 -0.188 RESID 36 (G): H 8.169 8.169 8.647 -0.478 RESID 37 (K): HA 4.276 4.276 4.600 -0.324 RESID 37 (K): H 8.396 8.396 7.829 0.567 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.016 RESID 4 (C): ----- -0.160 ----- ----- ----- -0.929 RESID 5 (P): ----- 0.185 ----- ----- ----- ----- RESID 6 (F): ----- 0.223 ----- ----- ----- -0.099 RESID 7 (N): ----- 0.226 ----- ----- ----- 0.398 RESID 8 (E): ----- -0.214 ----- ----- ----- 0.795 RESID 9 (N): ----- 0.042 ----- ----- ----- 0.019 RESID 10 (E): ----- -0.100 ----- ----- ----- -0.382 RESID 11 (C): ----- 0.567 ----- ----- ----- -0.929 RESID 12 (H): ----- -0.381 ----- ----- ----- -0.303 RESID 13 (A): ----- -0.082 ----- ----- ----- 0.375 RESID 14 (H): ----- -0.012 ----- ----- ----- -0.518 RESID 15 (C): ----- -0.078 ----- ----- ----- 0.048 RESID 16 (L): ----- -0.242 ----- ----- ----- -0.295 RESID 17 (S): ----- -0.069 ----- ----- ----- 0.322 RESID 18 (I): ----- 0.059 ----- ----- ----- -0.319 RESID 19 (G): ----- ----- ----- ----- ----- 0.132 RESID 20 (R): ----- 0.453 ----- ----- ----- 0.446 RESID 21 (K): ----- -0.107 ----- ----- ----- -0.253 RESID 22 (F): ----- -0.048 ----- ----- ----- 0.595 RESID 23 (G): ----- ----- ----- ----- ----- -0.293 RESID 24 (F): ----- -0.179 ----- ----- ----- 0.362 RESID 25 (C): ----- 0.138 ----- ----- ----- 0.051 RESID 26 (A): ----- -0.387 ----- ----- ----- 0.536 RESID 27 (G): ----- ----- ----- ----- ----- 0.221 RESID 28 (P): ----- -0.118 ----- ----- ----- ----- RESID 29 (L): ----- -0.616 ----- ----- ----- 1.505 RESID 31 (A): ----- -0.910 ----- ----- ----- ----- RESID 32 (T): ----- -0.034 ----- ----- ----- ----- RESID 33 (C): ----- 0.345 ----- ----- ----- 0.441 RESID 34 (T): ----- -0.240 ----- ----- ----- 0.290 RESID 35 (C): ----- 0.639 ----- ----- ----- -0.188 RESID 36 (G): ----- ----- ----- ----- ----- -0.478 RESID 37 (K): ----- -0.324 ----- ----- ----- 0.567 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: 0.006 +/- 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: 31 Average Difference: -0.070 +/- 0.504 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.576 -0.626 RESID 2 (F): H 8.596 8.596 8.688 -0.092 RESID 3 (G): H 8.018 8.018 8.216 -0.198 RESID 4 (C): HA 4.343 4.343 4.532 -0.189 RESID 4 (C): H 7.645 7.645 7.759 -0.114 RESID 5 (P): HA 4.704 4.704 4.571 0.133 RESID 6 (F): HA 4.656 4.656 4.592 0.064 RESID 6 (F): H 7.378 7.378 7.476 -0.098 RESID 7 (N): HA 5.074 5.074 5.296 -0.222 RESID 7 (N): H 8.689 8.689 8.248 0.441 RESID 8 (E): HA 3.937 3.937 4.184 -0.247 RESID 8 (E): H 8.572 8.572 8.665 -0.093 RESID 9 (N): HA 4.490 4.490 4.502 -0.012 RESID 9 (N): H 8.767 8.767 8.737 0.030 RESID 10 (E): HA 4.171 4.171 4.240 -0.069 RESID 10 (E): H 7.719 7.719 8.269 -0.550 RESID 11 (C): HA 4.876 4.876 4.306 0.570 RESID 11 (C): H 7.274 7.274 8.265 -0.991 RESID 12 (H): HA 3.991 3.991 4.358 -0.367 RESID 12 (H): H 8.666 8.666 8.599 0.067 RESID 13 (A): HA 3.995 3.995 3.988 0.007 RESID 13 (A): H 8.460 8.460 8.578 -0.118 RESID 14 (H): HA 4.306 4.306 4.367 -0.061 RESID 14 (H): H 8.278 8.278 8.357 -0.079 RESID 15 (C): HA 3.936 3.936 3.991 -0.055 RESID 15 (C): H 8.314 8.314 8.231 0.083 RESID 16 (L): HA 4.179 4.179 4.469 -0.290 RESID 16 (L): H 8.030 8.030 8.290 -0.260 RESID 17 (S): HA 4.251 4.251 4.289 -0.038 RESID 17 (S): H 7.951 7.951 7.684 0.267 RESID 18 (I): HA 4.608 4.608 4.482 0.126 RESID 18 (I): H 7.008 7.008 7.342 -0.334 RESID 19 (G): H 7.695 7.695 7.729 -0.034 RESID 20 (R): HA 4.638 4.638 4.292 0.346 RESID 20 (R): H 8.020 8.020 7.775 0.245 RESID 21 (K): HA 4.024 4.024 4.212 -0.188 RESID 21 (K): H 8.317 8.317 8.438 -0.121 RESID 22 (F): HA 4.619 4.619 4.679 -0.060 RESID 22 (F): H 7.901 7.901 7.437 0.464 RESID 23 (G): H 7.972 7.972 7.901 0.071 RESID 24 (F): HA 5.012 5.012 5.164 -0.152 RESID 24 (F): H 8.715 8.715 8.515 0.200 RESID 25 (C): HA 5.196 5.196 4.525 0.671 RESID 25 (C): H 8.773 8.773 9.290 -0.517 RESID 26 (A): HA 4.706 4.706 4.577 0.129 RESID 26 (A): H 9.227 9.227 8.643 0.584 RESID 27 (G): H 8.273 8.273 8.205 0.068 RESID 28 (P): HA 4.340 4.340 4.528 -0.188 RESID 29 (L): HA 3.904 3.904 3.824 0.080 RESID 29 (L): H 9.231 9.231 8.566 0.665 RESID 31 (A): HA 3.690 3.690 4.583 -0.893 RESID 32 (T): HA 4.306 4.306 4.787 -0.481 RESID 33 (C): HA 4.951 4.951 4.485 0.466 RESID 33 (C): H 9.122 9.122 8.964 0.158 RESID 34 (T): HA 4.317 4.317 4.539 -0.222 RESID 34 (T): H 9.245 9.245 8.794 0.451 RESID 35 (C): HA 5.383 5.383 4.573 0.810 RESID 35 (C): H 8.797 8.797 9.040 -0.243 RESID 36 (G): H 8.169 8.169 8.776 -0.607 RESID 37 (K): HA 4.276 4.276 4.507 -0.231 RESID 37 (K): H 8.396 8.396 8.074 0.322 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.198 RESID 4 (C): ----- -0.189 ----- ----- ----- -0.114 RESID 5 (P): ----- 0.133 ----- ----- ----- ----- RESID 6 (F): ----- 0.064 ----- ----- ----- -0.098 RESID 7 (N): ----- -0.222 ----- ----- ----- 0.441 RESID 8 (E): ----- -0.247 ----- ----- ----- -0.093 RESID 9 (N): ----- -0.012 ----- ----- ----- 0.030 RESID 10 (E): ----- -0.069 ----- ----- ----- -0.550 RESID 11 (C): ----- 0.570 ----- ----- ----- -0.991 RESID 12 (H): ----- -0.367 ----- ----- ----- 0.067 RESID 13 (A): ----- 0.007 ----- ----- ----- -0.118 RESID 14 (H): ----- -0.061 ----- ----- ----- -0.079 RESID 15 (C): ----- -0.055 ----- ----- ----- 0.083 RESID 16 (L): ----- -0.290 ----- ----- ----- -0.260 RESID 17 (S): ----- -0.038 ----- ----- ----- 0.267 RESID 18 (I): ----- 0.126 ----- ----- ----- -0.334 RESID 19 (G): ----- ----- ----- ----- ----- -0.034 RESID 20 (R): ----- 0.346 ----- ----- ----- 0.245 RESID 21 (K): ----- -0.188 ----- ----- ----- -0.121 RESID 22 (F): ----- -0.060 ----- ----- ----- 0.464 RESID 23 (G): ----- ----- ----- ----- ----- 0.071 RESID 24 (F): ----- -0.152 ----- ----- ----- 0.200 RESID 25 (C): ----- 0.671 ----- ----- ----- -0.517 RESID 26 (A): ----- 0.129 ----- ----- ----- 0.584 RESID 27 (G): ----- ----- ----- ----- ----- 0.068 RESID 28 (P): ----- -0.188 ----- ----- ----- ----- RESID 29 (L): ----- 0.080 ----- ----- ----- 0.665 RESID 31 (A): ----- -0.893 ----- ----- ----- ----- RESID 32 (T): ----- -0.481 ----- ----- ----- ----- RESID 33 (C): ----- 0.466 ----- ----- ----- 0.158 RESID 34 (T): ----- -0.222 ----- ----- ----- 0.451 RESID 35 (C): ----- 0.810 ----- ----- ----- -0.243 RESID 36 (G): ----- ----- ----- ----- ----- -0.607 RESID 37 (K): ----- -0.231 ----- ----- ----- 0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 40 Average Difference: -0.023 +/- 0.381 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: 0.359 ppm Count: 31 Average Difference: 0.011 +/- 0.364 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.532 -0.582 RESID 2 (F): H 8.596 8.596 8.383 0.213 RESID 3 (G): H 8.018 8.018 7.881 0.137 RESID 4 (C): HA 4.343 4.343 4.626 -0.283 RESID 4 (C): H 7.645 7.645 8.125 -0.480 RESID 5 (P): HA 4.704 4.704 5.014 -0.310 RESID 6 (F): HA 4.656 4.656 4.590 0.066 RESID 6 (F): H 7.378 7.378 7.589 -0.211 RESID 7 (N): HA 5.074 5.074 5.291 -0.217 RESID 7 (N): H 8.689 8.689 8.415 0.274 RESID 8 (E): HA 3.937 3.937 4.205 -0.268 RESID 8 (E): H 8.572 8.572 8.123 0.449 RESID 9 (N): HA 4.490 4.490 4.529 -0.039 RESID 9 (N): H 8.767 8.767 8.772 -0.005 RESID 10 (E): HA 4.171 4.171 4.225 -0.054 RESID 10 (E): H 7.719 7.719 8.358 -0.639 RESID 11 (C): HA 4.876 4.876 4.351 0.525 RESID 11 (C): H 7.274 7.274 8.231 -0.957 RESID 12 (H): HA 3.991 3.991 4.532 -0.541 RESID 12 (H): H 8.666 8.666 8.356 0.310 RESID 13 (A): HA 3.995 3.995 3.999 -0.004 RESID 13 (A): H 8.460 8.460 8.659 -0.199 RESID 14 (H): HA 4.306 4.306 4.373 -0.067 RESID 14 (H): H 8.278 8.278 8.396 -0.118 RESID 15 (C): HA 3.936 3.936 3.966 -0.030 RESID 15 (C): H 8.314 8.314 8.125 0.189 RESID 16 (L): HA 4.179 4.179 4.482 -0.303 RESID 16 (L): H 8.030 8.030 8.316 -0.286 RESID 17 (S): HA 4.251 4.251 4.294 -0.043 RESID 17 (S): H 7.951 7.951 7.876 0.075 RESID 18 (I): HA 4.608 4.608 4.529 0.079 RESID 18 (I): H 7.008 7.008 7.348 -0.340 RESID 19 (G): H 7.695 7.695 8.045 -0.350 RESID 20 (R): HA 4.638 4.638 4.409 0.229 RESID 20 (R): H 8.020 8.020 7.312 0.708 RESID 21 (K): HA 4.024 4.024 4.195 -0.171 RESID 21 (K): H 8.317 8.317 8.530 -0.213 RESID 22 (F): HA 4.619 4.619 4.596 0.023 RESID 22 (F): H 7.901 7.901 7.494 0.407 RESID 23 (G): H 7.972 7.972 7.902 0.070 RESID 24 (F): HA 5.012 5.012 5.038 -0.026 RESID 24 (F): H 8.715 8.715 8.421 0.294 RESID 25 (C): HA 5.196 5.196 4.931 0.265 RESID 25 (C): H 8.773 8.773 8.630 0.143 RESID 26 (A): HA 4.706 4.706 4.931 -0.225 RESID 26 (A): H 9.227 9.227 8.612 0.615 RESID 27 (G): H 8.273 8.273 8.078 0.195 RESID 28 (P): HA 4.340 4.340 4.426 -0.085 RESID 29 (L): HA 3.904 3.904 4.611 -0.707 RESID 29 (L): H 9.231 9.231 7.778 1.453 RESID 31 (A): HA 3.690 3.690 4.745 -1.055 RESID 32 (T): HA 4.306 4.306 4.631 -0.325 RESID 33 (C): HA 4.951 4.951 4.479 0.472 RESID 33 (C): H 9.122 9.122 9.113 0.009 RESID 34 (T): HA 4.317 4.317 4.905 -0.589 RESID 34 (T): H 9.245 9.245 8.808 0.437 RESID 35 (C): HA 5.383 5.383 4.597 0.786 RESID 35 (C): H 8.797 8.797 8.714 0.083 RESID 36 (G): H 8.169 8.169 8.789 -0.620 RESID 37 (K): HA 4.276 4.276 4.552 -0.276 RESID 37 (K): H 8.396 8.396 8.265 0.131 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.137 RESID 4 (C): ----- -0.283 ----- ----- ----- -0.480 RESID 5 (P): ----- -0.310 ----- ----- ----- ----- RESID 6 (F): ----- 0.066 ----- ----- ----- -0.211 RESID 7 (N): ----- -0.217 ----- ----- ----- 0.274 RESID 8 (E): ----- -0.268 ----- ----- ----- 0.449 RESID 9 (N): ----- -0.039 ----- ----- ----- -0.005 RESID 10 (E): ----- -0.054 ----- ----- ----- -0.639 RESID 11 (C): ----- 0.525 ----- ----- ----- -0.957 RESID 12 (H): ----- -0.541 ----- ----- ----- 0.310 RESID 13 (A): ----- -0.004 ----- ----- ----- -0.199 RESID 14 (H): ----- -0.067 ----- ----- ----- -0.118 RESID 15 (C): ----- -0.030 ----- ----- ----- 0.189 RESID 16 (L): ----- -0.303 ----- ----- ----- -0.286 RESID 17 (S): ----- -0.043 ----- ----- ----- 0.075 RESID 18 (I): ----- 0.079 ----- ----- ----- -0.340 RESID 19 (G): ----- ----- ----- ----- ----- -0.350 RESID 20 (R): ----- 0.229 ----- ----- ----- 0.708 RESID 21 (K): ----- -0.171 ----- ----- ----- -0.213 RESID 22 (F): ----- 0.023 ----- ----- ----- 0.407 RESID 23 (G): ----- ----- ----- ----- ----- 0.070 RESID 24 (F): ----- -0.026 ----- ----- ----- 0.294 RESID 25 (C): ----- 0.265 ----- ----- ----- 0.143 RESID 26 (A): ----- -0.225 ----- ----- ----- 0.615 RESID 27 (G): ----- ----- ----- ----- ----- 0.195 RESID 28 (P): ----- -0.085 ----- ----- ----- ----- RESID 29 (L): ----- -0.707 ----- ----- ----- 1.453 RESID 31 (A): ----- -1.055 ----- ----- ----- ----- RESID 32 (T): ----- -0.325 ----- ----- ----- ----- RESID 33 (C): ----- 0.472 ----- ----- ----- 0.009 RESID 34 (T): ----- -0.589 ----- ----- ----- 0.437 RESID 35 (C): ----- 0.786 ----- ----- ----- 0.083 RESID 36 (G): ----- ----- ----- ----- ----- -0.620 RESID 37 (K): ----- -0.276 ----- ----- ----- 0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 40 Average Difference: 0.042 +/- 0.403 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: 0.454 ppm Count: 31 Average Difference: -0.057 +/- 0.458 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.703 -0.753 RESID 2 (F): H 8.596 8.596 8.608 -0.012 RESID 3 (G): H 8.018 8.018 7.882 0.136 RESID 4 (C): HA 4.343 4.343 4.654 -0.311 RESID 4 (C): H 7.645 7.645 7.696 -0.051 RESID 5 (P): HA 4.704 4.704 4.836 -0.132 RESID 6 (F): HA 4.656 4.656 4.508 0.148 RESID 6 (F): H 7.378 7.378 7.473 -0.095 RESID 7 (N): HA 5.074 5.074 4.888 0.186 RESID 7 (N): H 8.689 8.689 8.666 0.023 RESID 8 (E): HA 3.937 3.937 4.038 -0.101 RESID 8 (E): H 8.572 8.572 7.760 0.812 RESID 9 (N): HA 4.490 4.490 4.729 -0.239 RESID 9 (N): H 8.767 8.767 8.497 0.270 RESID 10 (E): HA 4.171 4.171 4.238 -0.067 RESID 10 (E): H 7.719 7.719 8.290 -0.571 RESID 11 (C): HA 4.876 4.876 4.290 0.586 RESID 11 (C): H 7.274 7.274 8.357 -1.083 RESID 12 (H): HA 3.991 3.991 4.304 -0.313 RESID 12 (H): H 8.666 8.666 8.272 0.394 RESID 13 (A): HA 3.995 3.995 3.805 0.190 RESID 13 (A): H 8.460 8.460 8.612 -0.152 RESID 14 (H): HA 4.306 4.306 4.338 -0.032 RESID 14 (H): H 8.278 8.278 8.116 0.162 RESID 15 (C): HA 3.936 3.936 4.019 -0.083 RESID 15 (C): H 8.314 8.314 8.257 0.057 RESID 16 (L): HA 4.179 4.179 4.246 -0.067 RESID 16 (L): H 8.030 8.030 8.189 -0.159 RESID 17 (S): HA 4.251 4.251 4.317 -0.066 RESID 17 (S): H 7.951 7.951 7.916 0.035 RESID 18 (I): HA 4.608 4.608 4.625 -0.017 RESID 18 (I): H 7.008 7.008 7.442 -0.434 RESID 19 (G): H 7.695 7.695 7.810 -0.115 RESID 20 (R): HA 4.638 4.638 4.417 0.221 RESID 20 (R): H 8.020 8.020 8.168 -0.148 RESID 21 (K): HA 4.024 4.024 3.856 0.168 RESID 21 (K): H 8.317 8.317 8.131 0.186 RESID 22 (F): HA 4.619 4.619 4.924 -0.305 RESID 22 (F): H 7.901 7.901 7.511 0.390 RESID 23 (G): H 7.972 7.972 8.202 -0.230 RESID 24 (F): HA 5.012 5.012 4.879 0.133 RESID 24 (F): H 8.715 8.715 8.221 0.494 RESID 25 (C): HA 5.196 5.196 4.643 0.553 RESID 25 (C): H 8.773 8.773 8.767 0.006 RESID 26 (A): HA 4.706 4.706 4.397 0.309 RESID 26 (A): H 9.227 9.227 8.703 0.524 RESID 27 (G): H 8.273 8.273 8.172 0.101 RESID 28 (P): HA 4.340 4.340 4.351 -0.011 RESID 29 (L): HA 3.904 3.904 4.417 -0.513 RESID 29 (L): H 9.231 9.231 7.493 1.738 RESID 31 (A): HA 3.690 3.690 4.300 -0.610 RESID 32 (T): HA 4.306 4.306 4.346 -0.040 RESID 33 (C): HA 4.951 4.951 4.574 0.377 RESID 33 (C): H 9.122 9.122 8.892 0.230 RESID 34 (T): HA 4.317 4.317 4.558 -0.241 RESID 34 (T): H 9.245 9.245 8.959 0.286 RESID 35 (C): HA 5.383 5.383 5.153 0.230 RESID 35 (C): H 8.797 8.797 8.180 0.617 RESID 36 (G): H 8.169 8.169 8.699 -0.530 RESID 37 (K): HA 4.276 4.276 4.562 -0.286 RESID 37 (K): H 8.396 8.396 7.924 0.472 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.136 RESID 4 (C): ----- -0.311 ----- ----- ----- -0.051 RESID 5 (P): ----- -0.132 ----- ----- ----- ----- RESID 6 (F): ----- 0.148 ----- ----- ----- -0.095 RESID 7 (N): ----- 0.186 ----- ----- ----- 0.023 RESID 8 (E): ----- -0.101 ----- ----- ----- 0.812 RESID 9 (N): ----- -0.239 ----- ----- ----- 0.270 RESID 10 (E): ----- -0.067 ----- ----- ----- -0.571 RESID 11 (C): ----- 0.586 ----- ----- ----- -1.083 RESID 12 (H): ----- -0.313 ----- ----- ----- 0.394 RESID 13 (A): ----- 0.190 ----- ----- ----- -0.152 RESID 14 (H): ----- -0.032 ----- ----- ----- 0.162 RESID 15 (C): ----- -0.083 ----- ----- ----- 0.057 RESID 16 (L): ----- -0.067 ----- ----- ----- -0.159 RESID 17 (S): ----- -0.066 ----- ----- ----- 0.035 RESID 18 (I): ----- -0.017 ----- ----- ----- -0.434 RESID 19 (G): ----- ----- ----- ----- ----- -0.115 RESID 20 (R): ----- 0.221 ----- ----- ----- -0.148 RESID 21 (K): ----- 0.168 ----- ----- ----- 0.186 RESID 22 (F): ----- -0.305 ----- ----- ----- 0.390 RESID 23 (G): ----- ----- ----- ----- ----- -0.230 RESID 24 (F): ----- 0.133 ----- ----- ----- 0.494 RESID 25 (C): ----- 0.553 ----- ----- ----- 0.006 RESID 26 (A): ----- 0.309 ----- ----- ----- 0.524 RESID 27 (G): ----- ----- ----- ----- ----- 0.101 RESID 28 (P): ----- -0.011 ----- ----- ----- ----- RESID 29 (L): ----- -0.513 ----- ----- ----- 1.738 RESID 31 (A): ----- -0.610 ----- ----- ----- ----- RESID 32 (T): ----- -0.040 ----- ----- ----- ----- RESID 33 (C): ----- 0.377 ----- ----- ----- 0.230 RESID 34 (T): ----- -0.241 ----- ----- ----- 0.286 RESID 35 (C): ----- 0.230 ----- ----- ----- 0.617 RESID 36 (G): ----- ----- ----- ----- ----- -0.530 RESID 37 (K): ----- -0.286 ----- ----- ----- 0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 40 Average Difference: -0.057 +/- 0.360 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: 0.493 ppm Count: 31 Average Difference: -0.108 +/- 0.489 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.472 -0.522 RESID 2 (F): H 8.596 8.596 8.644 -0.048 RESID 3 (G): H 8.018 8.018 8.211 -0.193 RESID 4 (C): HA 4.343 4.343 4.641 -0.298 RESID 4 (C): H 7.645 7.645 7.899 -0.254 RESID 5 (P): HA 4.704 4.704 4.462 0.242 RESID 6 (F): HA 4.656 4.656 4.250 0.406 RESID 6 (F): H 7.378 7.378 7.425 -0.047 RESID 7 (N): HA 5.074 5.074 4.829 0.245 RESID 7 (N): H 8.689 8.689 8.385 0.304 RESID 8 (E): HA 3.937 3.937 4.072 -0.135 RESID 8 (E): H 8.572 8.572 7.937 0.635 RESID 9 (N): HA 4.490 4.490 4.475 0.015 RESID 9 (N): H 8.767 8.767 8.822 -0.055 RESID 10 (E): HA 4.171 4.171 4.126 0.045 RESID 10 (E): H 7.719 7.719 8.440 -0.721 RESID 11 (C): HA 4.876 4.876 4.289 0.587 RESID 11 (C): H 7.274 7.274 8.673 -1.399 RESID 12 (H): HA 3.991 3.991 4.665 -0.674 RESID 12 (H): H 8.666 8.666 8.512 0.154 RESID 13 (A): HA 3.995 3.995 4.017 -0.022 RESID 13 (A): H 8.460 8.460 8.454 0.006 RESID 14 (H): HA 4.306 4.306 4.372 -0.066 RESID 14 (H): H 8.278 8.278 8.706 -0.428 RESID 15 (C): HA 3.936 3.936 4.053 -0.117 RESID 15 (C): H 8.314 8.314 8.268 0.046 RESID 16 (L): HA 4.179 4.179 4.421 -0.242 RESID 16 (L): H 8.030 8.030 8.175 -0.145 RESID 17 (S): HA 4.251 4.251 4.301 -0.050 RESID 17 (S): H 7.951 7.951 7.769 0.182 RESID 18 (I): HA 4.608 4.608 4.564 0.044 RESID 18 (I): H 7.008 7.008 7.359 -0.350 RESID 19 (G): H 7.695 7.695 7.852 -0.157 RESID 20 (R): HA 4.638 4.638 4.229 0.409 RESID 20 (R): H 8.020 8.020 7.478 0.542 RESID 21 (K): HA 4.024 4.024 4.145 -0.121 RESID 21 (K): H 8.317 8.317 8.615 -0.298 RESID 22 (F): HA 4.619 4.619 4.593 0.026 RESID 22 (F): H 7.901 7.901 7.197 0.704 RESID 23 (G): H 7.972 7.972 8.352 -0.380 RESID 24 (F): HA 5.012 5.012 5.252 -0.240 RESID 24 (F): H 8.715 8.715 8.473 0.242 RESID 25 (C): HA 5.196 5.196 4.918 0.278 RESID 25 (C): H 8.773 8.773 8.596 0.177 RESID 26 (A): HA 4.706 4.706 4.832 -0.126 RESID 26 (A): H 9.227 9.227 8.587 0.640 RESID 27 (G): H 8.273 8.273 8.237 0.036 RESID 28 (P): HA 4.340 4.340 4.573 -0.233 RESID 29 (L): HA 3.904 3.904 3.961 -0.057 RESID 29 (L): H 9.231 9.231 8.083 1.148 RESID 31 (A): HA 3.690 3.690 4.724 -1.034 RESID 32 (T): HA 4.306 4.306 4.472 -0.166 RESID 33 (C): HA 4.951 4.951 4.552 0.399 RESID 33 (C): H 9.122 9.122 8.946 0.176 RESID 34 (T): HA 4.317 4.317 4.566 -0.249 RESID 34 (T): H 9.245 9.245 9.003 0.242 RESID 35 (C): HA 5.383 5.383 4.501 0.882 RESID 35 (C): H 8.797 8.797 9.053 -0.256 RESID 36 (G): H 8.169 8.169 8.937 -0.768 RESID 37 (K): HA 4.276 4.276 4.525 -0.249 RESID 37 (K): H 8.396 8.396 8.061 0.335 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.193 RESID 4 (C): ----- -0.298 ----- ----- ----- -0.254 RESID 5 (P): ----- 0.242 ----- ----- ----- ----- RESID 6 (F): ----- 0.406 ----- ----- ----- -0.047 RESID 7 (N): ----- 0.245 ----- ----- ----- 0.304 RESID 8 (E): ----- -0.135 ----- ----- ----- 0.635 RESID 9 (N): ----- 0.015 ----- ----- ----- -0.055 RESID 10 (E): ----- 0.045 ----- ----- ----- -0.721 RESID 11 (C): ----- 0.587 ----- ----- ----- -1.399 RESID 12 (H): ----- -0.674 ----- ----- ----- 0.154 RESID 13 (A): ----- -0.022 ----- ----- ----- 0.006 RESID 14 (H): ----- -0.066 ----- ----- ----- -0.428 RESID 15 (C): ----- -0.117 ----- ----- ----- 0.046 RESID 16 (L): ----- -0.242 ----- ----- ----- -0.145 RESID 17 (S): ----- -0.050 ----- ----- ----- 0.182 RESID 18 (I): ----- 0.044 ----- ----- ----- -0.350 RESID 19 (G): ----- ----- ----- ----- ----- -0.157 RESID 20 (R): ----- 0.409 ----- ----- ----- 0.542 RESID 21 (K): ----- -0.121 ----- ----- ----- -0.298 RESID 22 (F): ----- 0.026 ----- ----- ----- 0.704 RESID 23 (G): ----- ----- ----- ----- ----- -0.380 RESID 24 (F): ----- -0.240 ----- ----- ----- 0.242 RESID 25 (C): ----- 0.278 ----- ----- ----- 0.177 RESID 26 (A): ----- -0.126 ----- ----- ----- 0.640 RESID 27 (G): ----- ----- ----- ----- ----- 0.036 RESID 28 (P): ----- -0.233 ----- ----- ----- ----- RESID 29 (L): ----- -0.057 ----- ----- ----- 1.148 RESID 31 (A): ----- -1.034 ----- ----- ----- ----- RESID 32 (T): ----- -0.166 ----- ----- ----- ----- RESID 33 (C): ----- 0.399 ----- ----- ----- 0.176 RESID 34 (T): ----- -0.249 ----- ----- ----- 0.242 RESID 35 (C): ----- 0.882 ----- ----- ----- -0.256 RESID 36 (G): ----- ----- ----- ----- ----- -0.768 RESID 37 (K): ----- -0.249 ----- ----- ----- 0.335 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 40 Average Difference: -0.018 +/- 0.383 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: 0.482 ppm Count: 31 Average Difference: -0.002 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.451 -0.501 RESID 2 (F): H 8.596 8.596 8.842 -0.246 RESID 3 (G): H 8.018 8.018 8.423 -0.405 RESID 4 (C): HA 4.343 4.343 4.766 -0.423 RESID 4 (C): H 7.645 7.645 8.012 -0.367 RESID 5 (P): HA 4.704 4.704 4.386 0.318 RESID 6 (F): HA 4.656 4.656 4.255 0.401 RESID 6 (F): H 7.378 7.378 7.187 0.191 RESID 7 (N): HA 5.074 5.074 5.007 0.067 RESID 7 (N): H 8.689 8.689 8.179 0.510 RESID 8 (E): HA 3.937 3.937 4.125 -0.188 RESID 8 (E): H 8.572 8.572 9.067 -0.495 RESID 9 (N): HA 4.490 4.490 4.589 -0.099 RESID 9 (N): H 8.767 8.767 8.284 0.483 RESID 10 (E): HA 4.171 4.171 4.284 -0.113 RESID 10 (E): H 7.719 7.719 7.768 -0.049 RESID 11 (C): HA 4.876 4.876 4.528 0.348 RESID 11 (C): H 7.274 7.274 7.982 -0.708 RESID 12 (H): HA 3.991 3.991 4.252 -0.261 RESID 12 (H): H 8.666 8.666 9.022 -0.356 RESID 13 (A): HA 3.995 3.995 3.957 0.038 RESID 13 (A): H 8.460 8.460 8.885 -0.425 RESID 14 (H): HA 4.306 4.306 4.335 -0.029 RESID 14 (H): H 8.278 8.278 8.220 0.058 RESID 15 (C): HA 3.936 3.936 3.976 -0.040 RESID 15 (C): H 8.314 8.314 8.361 -0.047 RESID 16 (L): HA 4.179 4.179 4.472 -0.293 RESID 16 (L): H 8.030 8.030 8.431 -0.401 RESID 17 (S): HA 4.251 4.251 4.273 -0.022 RESID 17 (S): H 7.951 7.951 7.710 0.241 RESID 18 (I): HA 4.608 4.608 4.552 0.056 RESID 18 (I): H 7.008 7.008 7.339 -0.331 RESID 19 (G): H 7.695 7.695 7.609 0.086 RESID 20 (R): HA 4.638 4.638 4.334 0.304 RESID 20 (R): H 8.020 8.020 7.597 0.423 RESID 21 (K): HA 4.024 4.024 4.230 -0.206 RESID 21 (K): H 8.317 8.317 8.572 -0.255 RESID 22 (F): HA 4.619 4.619 4.976 -0.357 RESID 22 (F): H 7.901 7.901 7.581 0.320 RESID 23 (G): H 7.972 7.972 8.142 -0.170 RESID 24 (F): HA 5.012 5.012 5.082 -0.070 RESID 24 (F): H 8.715 8.715 8.129 0.586 RESID 25 (C): HA 5.196 5.196 4.803 0.393 RESID 25 (C): H 8.773 8.773 8.711 0.062 RESID 26 (A): HA 4.706 4.706 4.601 0.105 RESID 26 (A): H 9.227 9.227 8.981 0.246 RESID 27 (G): H 8.273 8.273 8.150 0.123 RESID 28 (P): HA 4.340 4.340 4.377 -0.037 RESID 29 (L): HA 3.904 3.904 4.273 -0.369 RESID 29 (L): H 9.231 9.231 8.288 0.943 RESID 31 (A): HA 3.690 3.690 4.524 -0.834 RESID 32 (T): HA 4.306 4.306 4.558 -0.252 RESID 33 (C): HA 4.951 4.951 4.441 0.510 RESID 33 (C): H 9.122 9.122 9.039 0.083 RESID 34 (T): HA 4.317 4.317 4.543 -0.226 RESID 34 (T): H 9.245 9.245 8.860 0.385 RESID 35 (C): HA 5.383 5.383 5.122 0.261 RESID 35 (C): H 8.797 8.797 8.427 0.370 RESID 36 (G): H 8.169 8.169 8.751 -0.582 RESID 37 (K): HA 4.276 4.276 4.481 -0.205 RESID 37 (K): H 8.396 8.396 8.071 0.325 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.405 RESID 4 (C): ----- -0.423 ----- ----- ----- -0.367 RESID 5 (P): ----- 0.318 ----- ----- ----- ----- RESID 6 (F): ----- 0.401 ----- ----- ----- 0.191 RESID 7 (N): ----- 0.067 ----- ----- ----- 0.510 RESID 8 (E): ----- -0.188 ----- ----- ----- -0.495 RESID 9 (N): ----- -0.099 ----- ----- ----- 0.483 RESID 10 (E): ----- -0.113 ----- ----- ----- -0.049 RESID 11 (C): ----- 0.348 ----- ----- ----- -0.708 RESID 12 (H): ----- -0.261 ----- ----- ----- -0.356 RESID 13 (A): ----- 0.038 ----- ----- ----- -0.425 RESID 14 (H): ----- -0.029 ----- ----- ----- 0.058 RESID 15 (C): ----- -0.040 ----- ----- ----- -0.047 RESID 16 (L): ----- -0.293 ----- ----- ----- -0.401 RESID 17 (S): ----- -0.022 ----- ----- ----- 0.241 RESID 18 (I): ----- 0.056 ----- ----- ----- -0.331 RESID 19 (G): ----- ----- ----- ----- ----- 0.086 RESID 20 (R): ----- 0.304 ----- ----- ----- 0.423 RESID 21 (K): ----- -0.206 ----- ----- ----- -0.255 RESID 22 (F): ----- -0.357 ----- ----- ----- 0.320 RESID 23 (G): ----- ----- ----- ----- ----- -0.170 RESID 24 (F): ----- -0.070 ----- ----- ----- 0.586 RESID 25 (C): ----- 0.393 ----- ----- ----- 0.062 RESID 26 (A): ----- 0.105 ----- ----- ----- 0.246 RESID 27 (G): ----- ----- ----- ----- ----- 0.123 RESID 28 (P): ----- -0.037 ----- ----- ----- ----- RESID 29 (L): ----- -0.369 ----- ----- ----- 0.943 RESID 31 (A): ----- -0.834 ----- ----- ----- ----- RESID 32 (T): ----- -0.252 ----- ----- ----- ----- RESID 33 (C): ----- 0.510 ----- ----- ----- 0.083 RESID 34 (T): ----- -0.226 ----- ----- ----- 0.385 RESID 35 (C): ----- 0.261 ----- ----- ----- 0.370 RESID 36 (G): ----- ----- ----- ----- ----- -0.582 RESID 37 (K): ----- -0.205 ----- ----- ----- 0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 40 Average Difference: -0.013 +/- 0.362 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: 0.390 ppm Count: 31 Average Difference: -0.019 +/- 0.396 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.471 -0.521 RESID 2 (F): H 8.596 8.596 8.184 0.412 RESID 3 (G): H 8.018 8.018 7.935 0.083 RESID 4 (C): HA 4.343 4.343 4.739 -0.396 RESID 4 (C): H 7.645 7.645 8.022 -0.377 RESID 5 (P): HA 4.704 4.704 4.647 0.057 RESID 6 (F): HA 4.656 4.656 4.260 0.396 RESID 6 (F): H 7.378 7.378 7.783 -0.405 RESID 7 (N): HA 5.074 5.074 4.791 0.283 RESID 7 (N): H 8.689 8.689 8.277 0.412 RESID 8 (E): HA 3.937 3.937 4.071 -0.134 RESID 8 (E): H 8.572 8.572 8.937 -0.365 RESID 9 (N): HA 4.490 4.490 4.461 0.029 RESID 9 (N): H 8.767 8.767 8.201 0.566 RESID 10 (E): HA 4.171 4.171 4.200 -0.029 RESID 10 (E): H 7.719 7.719 7.880 -0.161 RESID 11 (C): HA 4.876 4.876 4.259 0.617 RESID 11 (C): H 7.274 7.274 8.081 -0.807 RESID 12 (H): HA 3.991 3.991 4.327 -0.336 RESID 12 (H): H 8.666 8.666 9.038 -0.372 RESID 13 (A): HA 3.995 3.995 3.935 0.060 RESID 13 (A): H 8.460 8.460 8.700 -0.240 RESID 14 (H): HA 4.306 4.306 4.238 0.068 RESID 14 (H): H 8.278 8.278 8.361 -0.083 RESID 15 (C): HA 3.936 3.936 4.001 -0.065 RESID 15 (C): H 8.314 8.314 8.203 0.111 RESID 16 (L): HA 4.179 4.179 4.583 -0.404 RESID 16 (L): H 8.030 8.030 8.476 -0.446 RESID 17 (S): HA 4.251 4.251 4.312 -0.061 RESID 17 (S): H 7.951 7.951 7.955 -0.004 RESID 18 (I): HA 4.608 4.608 4.586 0.022 RESID 18 (I): H 7.008 7.008 7.342 -0.334 RESID 19 (G): H 7.695 7.695 7.713 -0.018 RESID 20 (R): HA 4.638 4.638 4.160 0.478 RESID 20 (R): H 8.020 8.020 7.612 0.408 RESID 21 (K): HA 4.024 4.024 4.103 -0.079 RESID 21 (K): H 8.317 8.317 8.509 -0.192 RESID 22 (F): HA 4.619 4.619 4.625 -0.006 RESID 22 (F): H 7.901 7.901 7.289 0.612 RESID 23 (G): H 7.972 7.972 8.258 -0.286 RESID 24 (F): HA 5.012 5.012 5.292 -0.280 RESID 24 (F): H 8.715 8.715 8.332 0.383 RESID 25 (C): HA 5.196 5.196 4.690 0.506 RESID 25 (C): H 8.773 8.773 8.711 0.062 RESID 26 (A): HA 4.706 4.706 4.941 -0.235 RESID 26 (A): H 9.227 9.227 9.050 0.177 RESID 27 (G): H 8.273 8.273 8.400 -0.127 RESID 28 (P): HA 4.340 4.340 4.302 0.038 RESID 29 (L): HA 3.904 3.904 4.384 -0.480 RESID 29 (L): H 9.231 9.231 7.759 1.472 RESID 31 (A): HA 3.690 3.690 4.040 -0.350 RESID 32 (T): HA 4.306 4.306 4.732 -0.426 RESID 33 (C): HA 4.951 4.951 4.502 0.449 RESID 33 (C): H 9.122 9.122 8.961 0.161 RESID 34 (T): HA 4.317 4.317 4.538 -0.221 RESID 34 (T): H 9.245 9.245 9.003 0.242 RESID 35 (C): HA 5.383 5.383 4.444 0.939 RESID 35 (C): H 8.797 8.797 9.073 -0.276 RESID 36 (G): H 8.169 8.169 8.850 -0.681 RESID 37 (K): HA 4.276 4.276 4.578 -0.302 RESID 37 (K): H 8.396 8.396 8.146 0.250 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.083 RESID 4 (C): ----- -0.396 ----- ----- ----- -0.377 RESID 5 (P): ----- 0.057 ----- ----- ----- ----- RESID 6 (F): ----- 0.396 ----- ----- ----- -0.405 RESID 7 (N): ----- 0.283 ----- ----- ----- 0.412 RESID 8 (E): ----- -0.134 ----- ----- ----- -0.365 RESID 9 (N): ----- 0.029 ----- ----- ----- 0.566 RESID 10 (E): ----- -0.029 ----- ----- ----- -0.161 RESID 11 (C): ----- 0.617 ----- ----- ----- -0.807 RESID 12 (H): ----- -0.336 ----- ----- ----- -0.372 RESID 13 (A): ----- 0.060 ----- ----- ----- -0.240 RESID 14 (H): ----- 0.068 ----- ----- ----- -0.083 RESID 15 (C): ----- -0.065 ----- ----- ----- 0.111 RESID 16 (L): ----- -0.404 ----- ----- ----- -0.446 RESID 17 (S): ----- -0.061 ----- ----- ----- -0.004 RESID 18 (I): ----- 0.022 ----- ----- ----- -0.334 RESID 19 (G): ----- ----- ----- ----- ----- -0.018 RESID 20 (R): ----- 0.478 ----- ----- ----- 0.408 RESID 21 (K): ----- -0.079 ----- ----- ----- -0.192 RESID 22 (F): ----- -0.006 ----- ----- ----- 0.612 RESID 23 (G): ----- ----- ----- ----- ----- -0.286 RESID 24 (F): ----- -0.280 ----- ----- ----- 0.383 RESID 25 (C): ----- 0.506 ----- ----- ----- 0.062 RESID 26 (A): ----- -0.235 ----- ----- ----- 0.177 RESID 27 (G): ----- ----- ----- ----- ----- -0.127 RESID 28 (P): ----- 0.038 ----- ----- ----- ----- RESID 29 (L): ----- -0.480 ----- ----- ----- 1.472 RESID 31 (A): ----- -0.350 ----- ----- ----- ----- RESID 32 (T): ----- -0.426 ----- ----- ----- ----- RESID 33 (C): ----- 0.449 ----- ----- ----- 0.161 RESID 34 (T): ----- -0.221 ----- ----- ----- 0.242 RESID 35 (C): ----- 0.939 ----- ----- ----- -0.276 RESID 36 (G): ----- ----- ----- ----- ----- -0.681 RESID 37 (K): ----- -0.302 ----- ----- ----- 0.250 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: -0.028 +/- 0.385 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: 0.441 ppm Count: 31 Average Difference: -0.006 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.475 -0.525 RESID 2 (F): H 8.596 8.596 8.798 -0.202 RESID 3 (G): H 8.018 8.018 8.562 -0.544 RESID 4 (C): HA 4.343 4.343 4.637 -0.294 RESID 4 (C): H 7.645 7.645 8.568 -0.923 RESID 5 (P): HA 4.704 4.704 5.157 -0.453 RESID 6 (F): HA 4.656 4.656 4.308 0.348 RESID 6 (F): H 7.378 7.378 7.341 0.037 RESID 7 (N): HA 5.074 5.074 4.909 0.165 RESID 7 (N): H 8.689 8.689 8.502 0.187 RESID 8 (E): HA 3.937 3.937 4.087 -0.150 RESID 8 (E): H 8.572 8.572 8.632 -0.060 RESID 9 (N): HA 4.490 4.490 4.515 -0.025 RESID 9 (N): H 8.767 8.767 8.612 0.155 RESID 10 (E): HA 4.171 4.171 4.264 -0.093 RESID 10 (E): H 7.719 7.719 7.653 0.066 RESID 11 (C): HA 4.876 4.876 4.340 0.536 RESID 11 (C): H 7.274 7.274 8.280 -1.006 RESID 12 (H): HA 3.991 3.991 4.312 -0.321 RESID 12 (H): H 8.666 8.666 8.650 0.016 RESID 13 (A): HA 3.995 3.995 3.946 0.049 RESID 13 (A): H 8.460 8.460 8.449 0.011 RESID 14 (H): HA 4.306 4.306 4.304 0.002 RESID 14 (H): H 8.278 8.278 8.309 -0.031 RESID 15 (C): HA 3.936 3.936 3.986 -0.050 RESID 15 (C): H 8.314 8.314 8.145 0.169 RESID 16 (L): HA 4.179 4.179 4.303 -0.124 RESID 16 (L): H 8.030 8.030 8.486 -0.456 RESID 17 (S): HA 4.251 4.251 4.282 -0.031 RESID 17 (S): H 7.951 7.951 7.934 0.017 RESID 18 (I): HA 4.608 4.608 4.576 0.032 RESID 18 (I): H 7.008 7.008 7.374 -0.366 RESID 19 (G): H 7.695 7.695 7.956 -0.261 RESID 20 (R): HA 4.638 4.638 4.522 0.116 RESID 20 (R): H 8.020 8.020 8.015 0.005 RESID 21 (K): HA 4.024 4.024 3.952 0.072 RESID 21 (K): H 8.317 8.317 8.688 -0.371 RESID 22 (F): HA 4.619 4.619 4.772 -0.153 RESID 22 (F): H 7.901 7.901 7.529 0.372 RESID 23 (G): H 7.972 7.972 8.295 -0.323 RESID 24 (F): HA 5.012 5.012 5.072 -0.060 RESID 24 (F): H 8.715 8.715 8.038 0.677 RESID 25 (C): HA 5.196 5.196 5.071 0.125 RESID 25 (C): H 8.773 8.773 8.583 0.190 RESID 26 (A): HA 4.706 4.706 4.780 -0.074 RESID 26 (A): H 9.227 9.227 8.748 0.479 RESID 27 (G): H 8.273 8.273 8.274 -0.001 RESID 28 (P): HA 4.340 4.340 4.331 0.009 RESID 29 (L): HA 3.904 3.904 4.559 -0.655 RESID 29 (L): H 9.231 9.231 7.750 1.481 RESID 31 (A): HA 3.690 3.690 4.360 -0.670 RESID 32 (T): HA 4.306 4.306 4.160 0.146 RESID 33 (C): HA 4.951 4.951 4.584 0.367 RESID 33 (C): H 9.122 9.122 8.874 0.248 RESID 34 (T): HA 4.317 4.317 4.445 -0.128 RESID 34 (T): H 9.245 9.245 8.878 0.367 RESID 35 (C): HA 5.383 5.383 4.509 0.874 RESID 35 (C): H 8.797 8.797 8.938 -0.141 RESID 36 (G): H 8.169 8.169 8.947 -0.778 RESID 37 (K): HA 4.276 4.276 4.577 -0.301 RESID 37 (K): H 8.396 8.396 7.994 0.402 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.544 RESID 4 (C): ----- -0.294 ----- ----- ----- -0.923 RESID 5 (P): ----- -0.453 ----- ----- ----- ----- RESID 6 (F): ----- 0.348 ----- ----- ----- 0.037 RESID 7 (N): ----- 0.165 ----- ----- ----- 0.187 RESID 8 (E): ----- -0.150 ----- ----- ----- -0.060 RESID 9 (N): ----- -0.025 ----- ----- ----- 0.155 RESID 10 (E): ----- -0.093 ----- ----- ----- 0.066 RESID 11 (C): ----- 0.536 ----- ----- ----- -1.006 RESID 12 (H): ----- -0.321 ----- ----- ----- 0.016 RESID 13 (A): ----- 0.049 ----- ----- ----- 0.011 RESID 14 (H): ----- 0.002 ----- ----- ----- -0.031 RESID 15 (C): ----- -0.050 ----- ----- ----- 0.169 RESID 16 (L): ----- -0.124 ----- ----- ----- -0.456 RESID 17 (S): ----- -0.031 ----- ----- ----- 0.017 RESID 18 (I): ----- 0.032 ----- ----- ----- -0.366 RESID 19 (G): ----- ----- ----- ----- ----- -0.261 RESID 20 (R): ----- 0.116 ----- ----- ----- 0.005 RESID 21 (K): ----- 0.072 ----- ----- ----- -0.371 RESID 22 (F): ----- -0.153 ----- ----- ----- 0.372 RESID 23 (G): ----- ----- ----- ----- ----- -0.323 RESID 24 (F): ----- -0.060 ----- ----- ----- 0.677 RESID 25 (C): ----- 0.125 ----- ----- ----- 0.190 RESID 26 (A): ----- -0.074 ----- ----- ----- 0.479 RESID 27 (G): ----- ----- ----- ----- ----- -0.001 RESID 28 (P): ----- 0.009 ----- ----- ----- ----- RESID 29 (L): ----- -0.655 ----- ----- ----- 1.481 RESID 31 (A): ----- -0.670 ----- ----- ----- ----- RESID 32 (T): ----- 0.146 ----- ----- ----- ----- RESID 33 (C): ----- 0.367 ----- ----- ----- 0.248 RESID 34 (T): ----- -0.128 ----- ----- ----- 0.367 RESID 35 (C): ----- 0.874 ----- ----- ----- -0.141 RESID 36 (G): ----- ----- ----- ----- ----- -0.778 RESID 37 (K): ----- -0.301 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 40 Average Difference: -0.001 +/- 0.348 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: 0.475 ppm Count: 31 Average Difference: 0.019 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.395 -0.445 RESID 2 (F): H 8.596 8.596 8.586 0.010 RESID 3 (G): H 8.018 8.018 8.005 0.013 RESID 4 (C): HA 4.343 4.343 4.434 -0.091 RESID 4 (C): H 7.645 7.645 7.866 -0.221 RESID 5 (P): HA 4.704 4.704 4.972 -0.268 RESID 6 (F): HA 4.656 4.656 4.202 0.454 RESID 6 (F): H 7.378 7.378 7.456 -0.078 RESID 7 (N): HA 5.074 5.074 4.948 0.126 RESID 7 (N): H 8.689 8.689 8.371 0.318 RESID 8 (E): HA 3.937 3.937 4.118 -0.181 RESID 8 (E): H 8.572 8.572 7.805 0.767 RESID 9 (N): HA 4.490 4.490 4.466 0.024 RESID 9 (N): H 8.767 8.767 8.727 0.040 RESID 10 (E): HA 4.171 4.171 4.160 0.011 RESID 10 (E): H 7.719 7.719 8.114 -0.395 RESID 11 (C): HA 4.876 4.876 4.284 0.592 RESID 11 (C): H 7.274 7.274 8.680 -1.406 RESID 12 (H): HA 3.991 3.991 4.658 -0.667 RESID 12 (H): H 8.666 8.666 8.710 -0.044 RESID 13 (A): HA 3.995 3.995 3.989 0.006 RESID 13 (A): H 8.460 8.460 8.458 0.002 RESID 14 (H): HA 4.306 4.306 4.304 0.002 RESID 14 (H): H 8.278 8.278 8.620 -0.342 RESID 15 (C): HA 3.936 3.936 3.969 -0.033 RESID 15 (C): H 8.314 8.314 8.205 0.109 RESID 16 (L): HA 4.179 4.179 4.670 -0.491 RESID 16 (L): H 8.030 8.030 8.103 -0.073 RESID 17 (S): HA 4.251 4.251 4.324 -0.073 RESID 17 (S): H 7.951 7.951 7.826 0.125 RESID 18 (I): HA 4.608 4.608 4.483 0.125 RESID 18 (I): H 7.008 7.008 7.309 -0.301 RESID 19 (G): H 7.695 7.695 7.804 -0.109 RESID 20 (R): HA 4.638 4.638 4.545 0.093 RESID 20 (R): H 8.020 8.020 7.486 0.534 RESID 21 (K): HA 4.024 4.024 3.920 0.104 RESID 21 (K): H 8.317 8.317 8.696 -0.379 RESID 22 (F): HA 4.619 4.619 4.558 0.061 RESID 22 (F): H 7.901 7.901 7.383 0.518 RESID 23 (G): H 7.972 7.972 8.286 -0.314 RESID 24 (F): HA 5.012 5.012 5.216 -0.204 RESID 24 (F): H 8.715 8.715 8.454 0.261 RESID 25 (C): HA 5.196 5.196 4.783 0.413 RESID 25 (C): H 8.773 8.773 8.869 -0.096 RESID 26 (A): HA 4.706 4.706 5.101 -0.395 RESID 26 (A): H 9.227 9.227 8.858 0.369 RESID 27 (G): H 8.273 8.273 7.965 0.308 RESID 28 (P): HA 4.340 4.340 4.430 -0.090 RESID 29 (L): HA 3.904 3.904 4.563 -0.659 RESID 29 (L): H 9.231 9.231 7.760 1.471 RESID 31 (A): HA 3.690 3.690 4.490 -0.800 RESID 32 (T): HA 4.306 4.306 4.259 0.047 RESID 33 (C): HA 4.951 4.951 4.463 0.488 RESID 33 (C): H 9.122 9.122 8.544 0.578 RESID 34 (T): HA 4.317 4.317 4.553 -0.236 RESID 34 (T): H 9.245 9.245 8.860 0.385 RESID 35 (C): HA 5.383 5.383 4.557 0.826 RESID 35 (C): H 8.797 8.797 8.975 -0.178 RESID 36 (G): H 8.169 8.169 8.856 -0.687 RESID 37 (K): HA 4.276 4.276 4.523 -0.247 RESID 37 (K): H 8.396 8.396 8.130 0.266 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.013 RESID 4 (C): ----- -0.091 ----- ----- ----- -0.221 RESID 5 (P): ----- -0.268 ----- ----- ----- ----- RESID 6 (F): ----- 0.454 ----- ----- ----- -0.078 RESID 7 (N): ----- 0.126 ----- ----- ----- 0.318 RESID 8 (E): ----- -0.181 ----- ----- ----- 0.767 RESID 9 (N): ----- 0.024 ----- ----- ----- 0.040 RESID 10 (E): ----- 0.011 ----- ----- ----- -0.395 RESID 11 (C): ----- 0.592 ----- ----- ----- -1.406 RESID 12 (H): ----- -0.667 ----- ----- ----- -0.044 RESID 13 (A): ----- 0.006 ----- ----- ----- 0.002 RESID 14 (H): ----- 0.002 ----- ----- ----- -0.342 RESID 15 (C): ----- -0.033 ----- ----- ----- 0.109 RESID 16 (L): ----- -0.491 ----- ----- ----- -0.073 RESID 17 (S): ----- -0.073 ----- ----- ----- 0.125 RESID 18 (I): ----- 0.125 ----- ----- ----- -0.301 RESID 19 (G): ----- ----- ----- ----- ----- -0.109 RESID 20 (R): ----- 0.093 ----- ----- ----- 0.534 RESID 21 (K): ----- 0.104 ----- ----- ----- -0.379 RESID 22 (F): ----- 0.061 ----- ----- ----- 0.518 RESID 23 (G): ----- ----- ----- ----- ----- -0.314 RESID 24 (F): ----- -0.204 ----- ----- ----- 0.261 RESID 25 (C): ----- 0.413 ----- ----- ----- -0.096 RESID 26 (A): ----- -0.395 ----- ----- ----- 0.369 RESID 27 (G): ----- ----- ----- ----- ----- 0.308 RESID 28 (P): ----- -0.090 ----- ----- ----- ----- RESID 29 (L): ----- -0.659 ----- ----- ----- 1.471 RESID 31 (A): ----- -0.800 ----- ----- ----- ----- RESID 32 (T): ----- 0.047 ----- ----- ----- ----- RESID 33 (C): ----- 0.488 ----- ----- ----- 0.578 RESID 34 (T): ----- -0.236 ----- ----- ----- 0.385 RESID 35 (C): ----- 0.826 ----- ----- ----- -0.178 RESID 36 (G): ----- ----- ----- ----- ----- -0.687 RESID 37 (K): ----- -0.247 ----- ----- ----- 0.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 40 Average Difference: -0.008 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.491 ppm Count: 31 Average Difference: -0.047 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.461 -0.511 RESID 2 (F): H 8.596 8.596 8.732 -0.136 RESID 3 (G): H 8.018 8.018 8.091 -0.073 RESID 4 (C): HA 4.343 4.343 4.802 -0.459 RESID 4 (C): H 7.645 7.645 8.068 -0.423 RESID 5 (P): HA 4.704 4.704 4.504 0.200 RESID 6 (F): HA 4.656 4.656 4.300 0.356 RESID 6 (F): H 7.378 7.378 7.239 0.139 RESID 7 (N): HA 5.074 5.074 4.989 0.085 RESID 7 (N): H 8.689 8.689 8.185 0.504 RESID 8 (E): HA 3.937 3.937 4.124 -0.187 RESID 8 (E): H 8.572 8.572 8.979 -0.407 RESID 9 (N): HA 4.490 4.490 4.614 -0.124 RESID 9 (N): H 8.767 8.767 8.219 0.548 RESID 10 (E): HA 4.171 4.171 4.191 -0.020 RESID 10 (E): H 7.719 7.719 8.111 -0.392 RESID 11 (C): HA 4.876 4.876 4.406 0.470 RESID 11 (C): H 7.274 7.274 8.180 -0.906 RESID 12 (H): HA 3.991 3.991 4.333 -0.342 RESID 12 (H): H 8.666 8.666 8.577 0.089 RESID 13 (A): HA 3.995 3.995 3.995 0.000 RESID 13 (A): H 8.460 8.460 8.776 -0.316 RESID 14 (H): HA 4.306 4.306 4.300 0.006 RESID 14 (H): H 8.278 8.278 8.459 -0.181 RESID 15 (C): HA 3.936 3.936 3.930 0.006 RESID 15 (C): H 8.314 8.314 8.064 0.250 RESID 16 (L): HA 4.179 4.179 4.387 -0.208 RESID 16 (L): H 8.030 8.030 8.286 -0.256 RESID 17 (S): HA 4.251 4.251 4.268 -0.017 RESID 17 (S): H 7.951 7.951 7.989 -0.038 RESID 18 (I): HA 4.608 4.608 4.522 0.086 RESID 18 (I): H 7.008 7.008 7.314 -0.306 RESID 19 (G): H 7.695 7.695 7.993 -0.298 RESID 20 (R): HA 4.638 4.638 4.341 0.297 RESID 20 (R): H 8.020 8.020 7.499 0.521 RESID 21 (K): HA 4.024 4.024 4.225 -0.201 RESID 21 (K): H 8.317 8.317 8.572 -0.255 RESID 22 (F): HA 4.619 4.619 4.418 0.201 RESID 22 (F): H 7.901 7.901 7.577 0.324 RESID 23 (G): H 7.972 7.972 8.154 -0.182 RESID 24 (F): HA 5.012 5.012 5.257 -0.245 RESID 24 (F): H 8.715 8.715 8.368 0.347 RESID 25 (C): HA 5.196 5.196 5.272 -0.076 RESID 25 (C): H 8.773 8.773 8.881 -0.108 RESID 26 (A): HA 4.706 4.706 4.895 -0.189 RESID 26 (A): H 9.227 9.227 9.155 0.072 RESID 27 (G): H 8.273 8.273 8.327 -0.054 RESID 28 (P): HA 4.340 4.340 4.372 -0.032 RESID 29 (L): HA 3.904 3.904 4.365 -0.461 RESID 29 (L): H 9.231 9.231 7.801 1.430 RESID 31 (A): HA 3.690 3.690 4.032 -0.342 RESID 32 (T): HA 4.306 4.306 4.442 -0.136 RESID 33 (C): HA 4.951 4.951 4.789 0.162 RESID 33 (C): H 9.122 9.122 8.673 0.449 RESID 34 (T): HA 4.317 4.317 4.526 -0.209 RESID 34 (T): H 9.245 9.245 9.151 0.094 RESID 35 (C): HA 5.383 5.383 4.470 0.913 RESID 35 (C): H 8.797 8.797 8.864 -0.067 RESID 36 (G): H 8.169 8.169 8.838 -0.669 RESID 37 (K): HA 4.276 4.276 4.561 -0.285 RESID 37 (K): H 8.396 8.396 7.849 0.547 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.073 RESID 4 (C): ----- -0.459 ----- ----- ----- -0.423 RESID 5 (P): ----- 0.200 ----- ----- ----- ----- RESID 6 (F): ----- 0.356 ----- ----- ----- 0.139 RESID 7 (N): ----- 0.085 ----- ----- ----- 0.504 RESID 8 (E): ----- -0.187 ----- ----- ----- -0.407 RESID 9 (N): ----- -0.124 ----- ----- ----- 0.548 RESID 10 (E): ----- -0.020 ----- ----- ----- -0.392 RESID 11 (C): ----- 0.470 ----- ----- ----- -0.906 RESID 12 (H): ----- -0.342 ----- ----- ----- 0.089 RESID 13 (A): ----- 0.000 ----- ----- ----- -0.316 RESID 14 (H): ----- 0.006 ----- ----- ----- -0.181 RESID 15 (C): ----- 0.006 ----- ----- ----- 0.250 RESID 16 (L): ----- -0.208 ----- ----- ----- -0.256 RESID 17 (S): ----- -0.017 ----- ----- ----- -0.038 RESID 18 (I): ----- 0.086 ----- ----- ----- -0.306 RESID 19 (G): ----- ----- ----- ----- ----- -0.298 RESID 20 (R): ----- 0.297 ----- ----- ----- 0.521 RESID 21 (K): ----- -0.201 ----- ----- ----- -0.255 RESID 22 (F): ----- 0.201 ----- ----- ----- 0.324 RESID 23 (G): ----- ----- ----- ----- ----- -0.182 RESID 24 (F): ----- -0.245 ----- ----- ----- 0.347 RESID 25 (C): ----- -0.076 ----- ----- ----- -0.108 RESID 26 (A): ----- -0.189 ----- ----- ----- 0.072 RESID 27 (G): ----- ----- ----- ----- ----- -0.054 RESID 28 (P): ----- -0.032 ----- ----- ----- ----- RESID 29 (L): ----- -0.461 ----- ----- ----- 1.430 RESID 31 (A): ----- -0.342 ----- ----- ----- ----- RESID 32 (T): ----- -0.136 ----- ----- ----- ----- RESID 33 (C): ----- 0.162 ----- ----- ----- 0.449 RESID 34 (T): ----- -0.209 ----- ----- ----- 0.094 RESID 35 (C): ----- 0.913 ----- ----- ----- -0.067 RESID 36 (G): ----- ----- ----- ----- ----- -0.669 RESID 37 (K): ----- -0.285 ----- ----- ----- 0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 40 Average Difference: -0.012 +/- 0.346 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: 0.440 ppm Count: 31 Average Difference: -0.008 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.508 -0.558 RESID 2 (F): H 8.596 8.596 8.456 0.140 RESID 3 (G): H 8.018 8.018 7.983 0.035 RESID 4 (C): HA 4.343 4.343 4.690 -0.347 RESID 4 (C): H 7.645 7.645 7.911 -0.266 RESID 5 (P): HA 4.704 4.704 4.529 0.175 RESID 6 (F): HA 4.656 4.656 4.537 0.119 RESID 6 (F): H 7.378 7.378 7.393 -0.015 RESID 7 (N): HA 5.074 5.074 5.116 -0.042 RESID 7 (N): H 8.689 8.689 8.381 0.308 RESID 8 (E): HA 3.937 3.937 4.183 -0.246 RESID 8 (E): H 8.572 8.572 7.662 0.910 RESID 9 (N): HA 4.490 4.490 4.451 0.039 RESID 9 (N): H 8.767 8.767 8.844 -0.077 RESID 10 (E): HA 4.171 4.171 4.205 -0.035 RESID 10 (E): H 7.719 7.719 8.314 -0.595 RESID 11 (C): HA 4.876 4.876 4.249 0.627 RESID 11 (C): H 7.274 7.274 8.137 -0.863 RESID 12 (H): HA 3.991 3.991 4.261 -0.270 RESID 12 (H): H 8.666 8.666 9.009 -0.343 RESID 13 (A): HA 3.995 3.995 4.038 -0.043 RESID 13 (A): H 8.460 8.460 8.614 -0.154 RESID 14 (H): HA 4.306 4.306 4.283 0.023 RESID 14 (H): H 8.278 8.278 8.224 0.054 RESID 15 (C): HA 3.936 3.936 3.983 -0.047 RESID 15 (C): H 8.314 8.314 8.093 0.221 RESID 16 (L): HA 4.179 4.179 4.391 -0.212 RESID 16 (L): H 8.030 8.030 8.250 -0.220 RESID 17 (S): HA 4.251 4.251 4.321 -0.070 RESID 17 (S): H 7.951 7.951 7.772 0.179 RESID 18 (I): HA 4.608 4.608 4.530 0.078 RESID 18 (I): H 7.008 7.008 7.341 -0.333 RESID 19 (G): H 7.695 7.695 7.788 -0.093 RESID 20 (R): HA 4.638 4.638 4.296 0.342 RESID 20 (R): H 8.020 8.020 7.329 0.691 RESID 21 (K): HA 4.024 4.024 4.118 -0.094 RESID 21 (K): H 8.317 8.317 8.574 -0.257 RESID 22 (F): HA 4.619 4.619 4.985 -0.366 RESID 22 (F): H 7.901 7.901 7.312 0.589 RESID 23 (G): H 7.972 7.972 8.316 -0.344 RESID 24 (F): HA 5.012 5.012 5.018 -0.006 RESID 24 (F): H 8.715 8.715 8.246 0.469 RESID 25 (C): HA 5.196 5.196 4.917 0.279 RESID 25 (C): H 8.773 8.773 8.978 -0.205 RESID 26 (A): HA 4.706 4.706 4.482 0.224 RESID 26 (A): H 9.227 9.227 8.658 0.569 RESID 27 (G): H 8.273 8.273 8.542 -0.269 RESID 28 (P): HA 4.340 4.340 4.642 -0.302 RESID 29 (L): HA 3.904 3.904 4.375 -0.471 RESID 29 (L): H 9.231 9.231 8.326 0.905 RESID 31 (A): HA 3.690 3.690 4.393 -0.703 RESID 32 (T): HA 4.306 4.306 4.767 -0.461 RESID 33 (C): HA 4.951 4.951 4.544 0.407 RESID 33 (C): H 9.122 9.122 9.025 0.097 RESID 34 (T): HA 4.317 4.317 4.569 -0.252 RESID 34 (T): H 9.245 9.245 8.822 0.423 RESID 35 (C): HA 5.383 5.383 5.124 0.259 RESID 35 (C): H 8.797 8.797 9.156 -0.359 RESID 36 (G): H 8.169 8.169 8.768 -0.599 RESID 37 (K): HA 4.276 4.276 4.551 -0.275 RESID 37 (K): H 8.396 8.396 7.863 0.533 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.035 RESID 4 (C): ----- -0.347 ----- ----- ----- -0.266 RESID 5 (P): ----- 0.175 ----- ----- ----- ----- RESID 6 (F): ----- 0.119 ----- ----- ----- -0.015 RESID 7 (N): ----- -0.042 ----- ----- ----- 0.308 RESID 8 (E): ----- -0.246 ----- ----- ----- 0.910 RESID 9 (N): ----- 0.039 ----- ----- ----- -0.077 RESID 10 (E): ----- -0.035 ----- ----- ----- -0.595 RESID 11 (C): ----- 0.627 ----- ----- ----- -0.863 RESID 12 (H): ----- -0.270 ----- ----- ----- -0.343 RESID 13 (A): ----- -0.043 ----- ----- ----- -0.154 RESID 14 (H): ----- 0.023 ----- ----- ----- 0.054 RESID 15 (C): ----- -0.047 ----- ----- ----- 0.221 RESID 16 (L): ----- -0.212 ----- ----- ----- -0.220 RESID 17 (S): ----- -0.070 ----- ----- ----- 0.179 RESID 18 (I): ----- 0.078 ----- ----- ----- -0.333 RESID 19 (G): ----- ----- ----- ----- ----- -0.093 RESID 20 (R): ----- 0.342 ----- ----- ----- 0.691 RESID 21 (K): ----- -0.094 ----- ----- ----- -0.257 RESID 22 (F): ----- -0.366 ----- ----- ----- 0.589 RESID 23 (G): ----- ----- ----- ----- ----- -0.344 RESID 24 (F): ----- -0.006 ----- ----- ----- 0.469 RESID 25 (C): ----- 0.279 ----- ----- ----- -0.205 RESID 26 (A): ----- 0.224 ----- ----- ----- 0.569 RESID 27 (G): ----- ----- ----- ----- ----- -0.269 RESID 28 (P): ----- -0.302 ----- ----- ----- ----- RESID 29 (L): ----- -0.471 ----- ----- ----- 0.905 RESID 31 (A): ----- -0.703 ----- ----- ----- ----- RESID 32 (T): ----- -0.461 ----- ----- ----- ----- RESID 33 (C): ----- 0.407 ----- ----- ----- 0.097 RESID 34 (T): ----- -0.252 ----- ----- ----- 0.423 RESID 35 (C): ----- 0.259 ----- ----- ----- -0.359 RESID 36 (G): ----- ----- ----- ----- ----- -0.599 RESID 37 (K): ----- -0.275 ----- ----- ----- 0.533 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: 0.002 +/- 0.351 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: 0.438 ppm Count: 31 Average Difference: -0.037 +/- 0.444 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.255 -0.305 RESID 2 (F): H 8.596 8.596 8.817 -0.221 RESID 3 (G): H 8.018 8.018 8.028 -0.010 RESID 4 (C): HA 4.343 4.343 4.662 -0.319 RESID 4 (C): H 7.645 7.645 7.956 -0.311 RESID 5 (P): HA 4.704 4.704 4.947 -0.242 RESID 6 (F): HA 4.656 4.656 4.276 0.380 RESID 6 (F): H 7.378 7.378 8.020 -0.642 RESID 7 (N): HA 5.074 5.074 4.783 0.291 RESID 7 (N): H 8.689 8.689 8.380 0.309 RESID 8 (E): HA 3.937 3.937 4.046 -0.109 RESID 8 (E): H 8.572 8.572 7.657 0.915 RESID 9 (N): HA 4.490 4.490 4.442 0.048 RESID 9 (N): H 8.767 8.767 8.873 -0.106 RESID 10 (E): HA 4.171 4.171 4.021 0.150 RESID 10 (E): H 7.719 7.719 7.739 -0.020 RESID 11 (C): HA 4.876 4.876 4.328 0.548 RESID 11 (C): H 7.274 7.274 8.324 -1.050 RESID 12 (H): HA 3.991 3.991 4.513 -0.522 RESID 12 (H): H 8.666 8.666 8.968 -0.302 RESID 13 (A): HA 3.995 3.995 4.043 -0.048 RESID 13 (A): H 8.460 8.460 8.402 0.058 RESID 14 (H): HA 4.306 4.306 4.274 0.032 RESID 14 (H): H 8.278 8.278 8.494 -0.216 RESID 15 (C): HA 3.936 3.936 3.936 -0.000 RESID 15 (C): H 8.314 8.314 8.135 0.179 RESID 16 (L): HA 4.179 4.179 4.454 -0.275 RESID 16 (L): H 8.030 8.030 8.167 -0.137 RESID 17 (S): HA 4.251 4.251 4.299 -0.048 RESID 17 (S): H 7.951 7.951 7.703 0.248 RESID 18 (I): HA 4.608 4.608 4.380 0.228 RESID 18 (I): H 7.008 7.008 7.312 -0.304 RESID 19 (G): H 7.695 7.695 7.768 -0.073 RESID 20 (R): HA 4.638 4.638 4.266 0.372 RESID 20 (R): H 8.020 8.020 7.401 0.619 RESID 21 (K): HA 4.024 4.024 4.141 -0.117 RESID 21 (K): H 8.317 8.317 8.358 -0.041 RESID 22 (F): HA 4.619 4.619 4.604 0.015 RESID 22 (F): H 7.901 7.901 7.438 0.463 RESID 23 (G): H 7.972 7.972 8.228 -0.256 RESID 24 (F): HA 5.012 5.012 5.224 -0.212 RESID 24 (F): H 8.715 8.715 8.411 0.304 RESID 25 (C): HA 5.196 5.196 4.842 0.354 RESID 25 (C): H 8.773 8.773 8.604 0.169 RESID 26 (A): HA 4.706 4.706 4.680 0.026 RESID 26 (A): H 9.227 9.227 8.764 0.463 RESID 27 (G): H 8.273 8.273 8.210 0.063 RESID 28 (P): HA 4.340 4.340 4.272 0.068 RESID 29 (L): HA 3.904 3.904 4.464 -0.560 RESID 29 (L): H 9.231 9.231 8.162 1.069 RESID 31 (A): HA 3.690 3.690 4.053 -0.363 RESID 32 (T): HA 4.306 4.306 4.439 -0.133 RESID 33 (C): HA 4.951 4.951 4.644 0.307 RESID 33 (C): H 9.122 9.122 8.516 0.606 RESID 34 (T): HA 4.317 4.317 4.487 -0.170 RESID 34 (T): H 9.245 9.245 8.986 0.259 RESID 35 (C): HA 5.383 5.383 4.544 0.839 RESID 35 (C): H 8.797 8.797 8.763 0.034 RESID 36 (G): H 8.169 8.169 8.930 -0.761 RESID 37 (K): HA 4.276 4.276 4.560 -0.284 RESID 37 (K): H 8.396 8.396 7.964 0.432 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.010 RESID 4 (C): ----- -0.319 ----- ----- ----- -0.311 RESID 5 (P): ----- -0.242 ----- ----- ----- ----- RESID 6 (F): ----- 0.380 ----- ----- ----- -0.642 RESID 7 (N): ----- 0.291 ----- ----- ----- 0.309 RESID 8 (E): ----- -0.109 ----- ----- ----- 0.915 RESID 9 (N): ----- 0.048 ----- ----- ----- -0.106 RESID 10 (E): ----- 0.150 ----- ----- ----- -0.020 RESID 11 (C): ----- 0.548 ----- ----- ----- -1.050 RESID 12 (H): ----- -0.522 ----- ----- ----- -0.302 RESID 13 (A): ----- -0.048 ----- ----- ----- 0.058 RESID 14 (H): ----- 0.032 ----- ----- ----- -0.216 RESID 15 (C): ----- -0.000 ----- ----- ----- 0.179 RESID 16 (L): ----- -0.275 ----- ----- ----- -0.137 RESID 17 (S): ----- -0.048 ----- ----- ----- 0.248 RESID 18 (I): ----- 0.228 ----- ----- ----- -0.304 RESID 19 (G): ----- ----- ----- ----- ----- -0.073 RESID 20 (R): ----- 0.372 ----- ----- ----- 0.619 RESID 21 (K): ----- -0.117 ----- ----- ----- -0.041 RESID 22 (F): ----- 0.015 ----- ----- ----- 0.463 RESID 23 (G): ----- ----- ----- ----- ----- -0.256 RESID 24 (F): ----- -0.212 ----- ----- ----- 0.304 RESID 25 (C): ----- 0.354 ----- ----- ----- 0.169 RESID 26 (A): ----- 0.026 ----- ----- ----- 0.463 RESID 27 (G): ----- ----- ----- ----- ----- 0.063 RESID 28 (P): ----- 0.068 ----- ----- ----- ----- RESID 29 (L): ----- -0.560 ----- ----- ----- 1.069 RESID 31 (A): ----- -0.363 ----- ----- ----- ----- RESID 32 (T): ----- -0.133 ----- ----- ----- ----- RESID 33 (C): ----- 0.307 ----- ----- ----- 0.606 RESID 34 (T): ----- -0.170 ----- ----- ----- 0.259 RESID 35 (C): ----- 0.839 ----- ----- ----- 0.034 RESID 36 (G): ----- ----- ----- ----- ----- -0.761 RESID 37 (K): ----- -0.284 ----- ----- ----- 0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 40 Average Difference: -0.038 +/- 0.346 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: 0.451 ppm Count: 31 Average Difference: -0.056 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.790 -0.840 RESID 2 (F): H 8.596 8.596 8.360 0.236 RESID 3 (G): H 8.018 8.018 8.332 -0.314 RESID 4 (C): HA 4.343 4.343 4.937 -0.594 RESID 4 (C): H 7.645 7.645 8.597 -0.952 RESID 5 (P): HA 4.704 4.704 4.384 0.320 RESID 6 (F): HA 4.656 4.656 4.257 0.399 RESID 6 (F): H 7.378 7.378 7.239 0.139 RESID 7 (N): HA 5.074 5.074 4.943 0.131 RESID 7 (N): H 8.689 8.689 8.149 0.540 RESID 8 (E): HA 3.937 3.937 4.074 -0.137 RESID 8 (E): H 8.572 8.572 8.990 -0.418 RESID 9 (N): HA 4.490 4.490 4.521 -0.031 RESID 9 (N): H 8.767 8.767 8.225 0.542 RESID 10 (E): HA 4.171 4.171 4.277 -0.106 RESID 10 (E): H 7.719 7.719 7.802 -0.083 RESID 11 (C): HA 4.876 4.876 4.502 0.374 RESID 11 (C): H 7.274 7.274 8.071 -0.797 RESID 12 (H): HA 3.991 3.991 4.381 -0.391 RESID 12 (H): H 8.666 8.666 9.065 -0.399 RESID 13 (A): HA 3.995 3.995 4.043 -0.048 RESID 13 (A): H 8.460 8.460 8.826 -0.366 RESID 14 (H): HA 4.306 4.306 4.319 -0.013 RESID 14 (H): H 8.278 8.278 8.280 -0.002 RESID 15 (C): HA 3.936 3.936 3.980 -0.044 RESID 15 (C): H 8.314 8.314 8.219 0.095 RESID 16 (L): HA 4.179 4.179 4.472 -0.293 RESID 16 (L): H 8.030 8.030 8.394 -0.364 RESID 17 (S): HA 4.251 4.251 4.300 -0.049 RESID 17 (S): H 7.951 7.951 8.071 -0.120 RESID 18 (I): HA 4.608 4.608 4.527 0.081 RESID 18 (I): H 7.008 7.008 7.284 -0.276 RESID 19 (G): H 7.695 7.695 7.879 -0.184 RESID 20 (R): HA 4.638 4.638 4.169 0.469 RESID 20 (R): H 8.020 8.020 7.370 0.650 RESID 21 (K): HA 4.024 4.024 4.173 -0.149 RESID 21 (K): H 8.317 8.317 8.682 -0.365 RESID 22 (F): HA 4.619 4.619 4.642 -0.023 RESID 22 (F): H 7.901 7.901 7.314 0.587 RESID 23 (G): H 7.972 7.972 8.239 -0.267 RESID 24 (F): HA 5.012 5.012 5.340 -0.328 RESID 24 (F): H 8.715 8.715 8.380 0.335 RESID 25 (C): HA 5.196 5.196 4.781 0.415 RESID 25 (C): H 8.773 8.773 8.629 0.144 RESID 26 (A): HA 4.706 4.706 5.034 -0.328 RESID 26 (A): H 9.227 9.227 8.932 0.295 RESID 27 (G): H 8.273 8.273 8.428 -0.155 RESID 28 (P): HA 4.340 4.340 4.521 -0.181 RESID 29 (L): HA 3.904 3.904 4.422 -0.518 RESID 29 (L): H 9.231 9.231 8.428 0.803 RESID 31 (A): HA 3.690 3.690 4.043 -0.353 RESID 32 (T): HA 4.306 4.306 4.393 -0.087 RESID 33 (C): HA 4.951 4.951 4.350 0.601 RESID 33 (C): H 9.122 9.122 8.860 0.262 RESID 34 (T): HA 4.317 4.317 4.574 -0.257 RESID 34 (T): H 9.245 9.245 8.938 0.307 RESID 35 (C): HA 5.383 5.383 4.530 0.853 RESID 35 (C): H 8.797 8.797 9.009 -0.212 RESID 36 (G): H 8.169 8.169 8.665 -0.496 RESID 37 (K): HA 4.276 4.276 4.507 -0.231 RESID 37 (K): H 8.396 8.396 8.225 0.171 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.314 RESID 4 (C): ----- -0.594 ----- ----- ----- -0.952 RESID 5 (P): ----- 0.320 ----- ----- ----- ----- RESID 6 (F): ----- 0.399 ----- ----- ----- 0.139 RESID 7 (N): ----- 0.131 ----- ----- ----- 0.540 RESID 8 (E): ----- -0.137 ----- ----- ----- -0.418 RESID 9 (N): ----- -0.031 ----- ----- ----- 0.542 RESID 10 (E): ----- -0.106 ----- ----- ----- -0.083 RESID 11 (C): ----- 0.374 ----- ----- ----- -0.797 RESID 12 (H): ----- -0.391 ----- ----- ----- -0.399 RESID 13 (A): ----- -0.048 ----- ----- ----- -0.366 RESID 14 (H): ----- -0.013 ----- ----- ----- -0.002 RESID 15 (C): ----- -0.044 ----- ----- ----- 0.095 RESID 16 (L): ----- -0.293 ----- ----- ----- -0.364 RESID 17 (S): ----- -0.049 ----- ----- ----- -0.120 RESID 18 (I): ----- 0.081 ----- ----- ----- -0.276 RESID 19 (G): ----- ----- ----- ----- ----- -0.184 RESID 20 (R): ----- 0.469 ----- ----- ----- 0.650 RESID 21 (K): ----- -0.149 ----- ----- ----- -0.365 RESID 22 (F): ----- -0.023 ----- ----- ----- 0.587 RESID 23 (G): ----- ----- ----- ----- ----- -0.267 RESID 24 (F): ----- -0.328 ----- ----- ----- 0.335 RESID 25 (C): ----- 0.415 ----- ----- ----- 0.144 RESID 26 (A): ----- -0.328 ----- ----- ----- 0.295 RESID 27 (G): ----- ----- ----- ----- ----- -0.155 RESID 28 (P): ----- -0.181 ----- ----- ----- ----- RESID 29 (L): ----- -0.518 ----- ----- ----- 0.803 RESID 31 (A): ----- -0.353 ----- ----- ----- ----- RESID 32 (T): ----- -0.087 ----- ----- ----- ----- RESID 33 (C): ----- 0.601 ----- ----- ----- 0.262 RESID 34 (T): ----- -0.257 ----- ----- ----- 0.307 RESID 35 (C): ----- 0.853 ----- ----- ----- -0.212 RESID 36 (G): ----- ----- ----- ----- ----- -0.496 RESID 37 (K): ----- -0.231 ----- ----- ----- 0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 40 Average Difference: -0.009 +/- 0.401 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: 0.417 ppm Count: 31 Average Difference: 0.021 +/- 0.423 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.250 -0.300 RESID 2 (F): H 8.596 8.596 8.578 0.018 RESID 3 (G): H 8.018 8.018 7.890 0.128 RESID 4 (C): HA 4.343 4.343 4.499 -0.156 RESID 4 (C): H 7.645 7.645 8.113 -0.468 RESID 5 (P): HA 4.704 4.704 5.131 -0.427 RESID 6 (F): HA 4.656 4.656 4.226 0.430 RESID 6 (F): H 7.378 7.378 7.505 -0.127 RESID 7 (N): HA 5.074 5.074 4.996 0.078 RESID 7 (N): H 8.689 8.689 8.397 0.292 RESID 8 (E): HA 3.937 3.937 4.105 -0.168 RESID 8 (E): H 8.572 8.572 7.800 0.772 RESID 9 (N): HA 4.490 4.490 4.505 -0.015 RESID 9 (N): H 8.767 8.767 8.900 -0.133 RESID 10 (E): HA 4.171 4.171 4.107 0.064 RESID 10 (E): H 7.719 7.719 8.559 -0.840 RESID 11 (C): HA 4.876 4.876 4.357 0.519 RESID 11 (C): H 7.274 7.274 8.479 -1.205 RESID 12 (H): HA 3.991 3.991 4.492 -0.501 RESID 12 (H): H 8.666 8.666 8.717 -0.051 RESID 13 (A): HA 3.995 3.995 4.000 -0.005 RESID 13 (A): H 8.460 8.460 8.590 -0.130 RESID 14 (H): HA 4.306 4.306 4.262 0.044 RESID 14 (H): H 8.278 8.278 8.437 -0.159 RESID 15 (C): HA 3.936 3.936 3.909 0.027 RESID 15 (C): H 8.314 8.314 7.997 0.317 RESID 16 (L): HA 4.179 4.179 4.449 -0.270 RESID 16 (L): H 8.030 8.030 8.242 -0.212 RESID 17 (S): HA 4.251 4.251 4.264 -0.013 RESID 17 (S): H 7.951 7.951 8.139 -0.188 RESID 18 (I): HA 4.608 4.608 4.452 0.156 RESID 18 (I): H 7.008 7.008 7.308 -0.300 RESID 19 (G): H 7.695 7.695 7.825 -0.130 RESID 20 (R): HA 4.638 4.638 4.295 0.343 RESID 20 (R): H 8.020 8.020 7.626 0.394 RESID 21 (K): HA 4.024 4.024 4.166 -0.142 RESID 21 (K): H 8.317 8.317 8.822 -0.505 RESID 22 (F): HA 4.619 4.619 4.407 0.212 RESID 22 (F): H 7.901 7.901 7.188 0.713 RESID 23 (G): H 7.972 7.972 8.003 -0.031 RESID 24 (F): HA 5.012 5.012 5.041 -0.029 RESID 24 (F): H 8.715 8.715 8.601 0.114 RESID 25 (C): HA 5.196 5.196 5.250 -0.054 RESID 25 (C): H 8.773 8.773 8.536 0.237 RESID 26 (A): HA 4.706 4.706 4.845 -0.139 RESID 26 (A): H 9.227 9.227 9.075 0.152 RESID 27 (G): H 8.273 8.273 8.003 0.270 RESID 28 (P): HA 4.340 4.340 4.663 -0.323 RESID 29 (L): HA 3.904 3.904 3.854 0.050 RESID 29 (L): H 9.231 9.231 8.694 0.537 RESID 31 (A): HA 3.690 3.690 4.362 -0.672 RESID 32 (T): HA 4.306 4.306 4.405 -0.099 RESID 33 (C): HA 4.951 4.951 4.721 0.230 RESID 33 (C): H 9.122 9.122 8.317 0.805 RESID 34 (T): HA 4.317 4.317 4.508 -0.191 RESID 34 (T): H 9.245 9.245 9.125 0.120 RESID 35 (C): HA 5.383 5.383 4.454 0.929 RESID 35 (C): H 8.797 8.797 8.722 0.075 RESID 36 (G): H 8.169 8.169 7.894 0.275 RESID 37 (K): HA 4.276 4.276 4.637 -0.361 RESID 37 (K): H 8.396 8.396 8.352 0.044 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.128 RESID 4 (C): ----- -0.156 ----- ----- ----- -0.468 RESID 5 (P): ----- -0.427 ----- ----- ----- ----- RESID 6 (F): ----- 0.430 ----- ----- ----- -0.127 RESID 7 (N): ----- 0.078 ----- ----- ----- 0.292 RESID 8 (E): ----- -0.168 ----- ----- ----- 0.772 RESID 9 (N): ----- -0.015 ----- ----- ----- -0.133 RESID 10 (E): ----- 0.064 ----- ----- ----- -0.840 RESID 11 (C): ----- 0.519 ----- ----- ----- -1.205 RESID 12 (H): ----- -0.501 ----- ----- ----- -0.051 RESID 13 (A): ----- -0.005 ----- ----- ----- -0.130 RESID 14 (H): ----- 0.044 ----- ----- ----- -0.159 RESID 15 (C): ----- 0.027 ----- ----- ----- 0.317 RESID 16 (L): ----- -0.270 ----- ----- ----- -0.212 RESID 17 (S): ----- -0.013 ----- ----- ----- -0.188 RESID 18 (I): ----- 0.156 ----- ----- ----- -0.300 RESID 19 (G): ----- ----- ----- ----- ----- -0.130 RESID 20 (R): ----- 0.343 ----- ----- ----- 0.394 RESID 21 (K): ----- -0.142 ----- ----- ----- -0.505 RESID 22 (F): ----- 0.212 ----- ----- ----- 0.713 RESID 23 (G): ----- ----- ----- ----- ----- -0.031 RESID 24 (F): ----- -0.029 ----- ----- ----- 0.114 RESID 25 (C): ----- -0.054 ----- ----- ----- 0.237 RESID 26 (A): ----- -0.139 ----- ----- ----- 0.152 RESID 27 (G): ----- ----- ----- ----- ----- 0.270 RESID 28 (P): ----- -0.323 ----- ----- ----- ----- RESID 29 (L): ----- 0.050 ----- ----- ----- 0.537 RESID 31 (A): ----- -0.672 ----- ----- ----- ----- RESID 32 (T): ----- -0.099 ----- ----- ----- ----- RESID 33 (C): ----- 0.230 ----- ----- ----- 0.805 RESID 34 (T): ----- -0.191 ----- ----- ----- 0.120 RESID 35 (C): ----- 0.929 ----- ----- ----- 0.075 RESID 36 (G): ----- ----- ----- ----- ----- 0.275 RESID 37 (K): ----- -0.361 ----- ----- ----- 0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 40 Average Difference: -0.014 +/- 0.348 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: 0.423 ppm Count: 31 Average Difference: -0.025 +/- 0.430 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.499 -0.549 RESID 2 (F): H 8.596 8.596 8.933 -0.337 RESID 3 (G): H 8.018 8.018 8.250 -0.232 RESID 4 (C): HA 4.343 4.343 4.629 -0.286 RESID 4 (C): H 7.645 7.645 8.593 -0.948 RESID 5 (P): HA 4.704 4.704 4.544 0.160 RESID 6 (F): HA 4.656 4.656 4.389 0.267 RESID 6 (F): H 7.378 7.378 7.254 0.124 RESID 7 (N): HA 5.074 5.074 5.010 0.064 RESID 7 (N): H 8.689 8.689 8.388 0.301 RESID 8 (E): HA 3.937 3.937 4.177 -0.240 RESID 8 (E): H 8.572 8.572 8.697 -0.125 RESID 9 (N): HA 4.490 4.490 4.449 0.041 RESID 9 (N): H 8.767 8.767 8.522 0.245 RESID 10 (E): HA 4.171 4.171 4.235 -0.064 RESID 10 (E): H 7.719 7.719 8.249 -0.530 RESID 11 (C): HA 4.876 4.876 4.292 0.584 RESID 11 (C): H 7.274 7.274 8.459 -1.185 RESID 12 (H): HA 3.991 3.991 4.349 -0.358 RESID 12 (H): H 8.666 8.666 8.477 0.189 RESID 13 (A): HA 3.995 3.995 4.075 -0.080 RESID 13 (A): H 8.460 8.460 8.620 -0.160 RESID 14 (H): HA 4.306 4.306 4.361 -0.055 RESID 14 (H): H 8.278 8.278 8.805 -0.527 RESID 15 (C): HA 3.936 3.936 4.031 -0.095 RESID 15 (C): H 8.314 8.314 8.204 0.110 RESID 16 (L): HA 4.179 4.179 4.516 -0.337 RESID 16 (L): H 8.030 8.030 8.242 -0.212 RESID 17 (S): HA 4.251 4.251 4.314 -0.063 RESID 17 (S): H 7.951 7.951 7.665 0.286 RESID 18 (I): HA 4.608 4.608 4.556 0.052 RESID 18 (I): H 7.008 7.008 7.347 -0.339 RESID 19 (G): H 7.695 7.695 7.582 0.113 RESID 20 (R): HA 4.638 4.638 4.268 0.370 RESID 20 (R): H 8.020 8.020 7.681 0.339 RESID 21 (K): HA 4.024 4.024 4.168 -0.144 RESID 21 (K): H 8.317 8.317 8.513 -0.196 RESID 22 (F): HA 4.619 4.619 4.709 -0.090 RESID 22 (F): H 7.901 7.901 7.338 0.563 RESID 23 (G): H 7.972 7.972 8.198 -0.226 RESID 24 (F): HA 5.012 5.012 5.085 -0.073 RESID 24 (F): H 8.715 8.715 8.330 0.385 RESID 25 (C): HA 5.196 5.196 5.110 0.086 RESID 25 (C): H 8.773 8.773 8.492 0.281 RESID 26 (A): HA 4.706 4.706 4.866 -0.160 RESID 26 (A): H 9.227 9.227 8.937 0.290 RESID 27 (G): H 8.273 8.273 8.109 0.164 RESID 28 (P): HA 4.340 4.340 4.410 -0.070 RESID 29 (L): HA 3.904 3.904 4.324 -0.420 RESID 29 (L): H 9.231 9.231 8.035 1.196 RESID 31 (A): HA 3.690 3.690 4.600 -0.910 RESID 32 (T): HA 4.306 4.306 4.645 -0.339 RESID 33 (C): HA 4.951 4.951 4.606 0.345 RESID 33 (C): H 9.122 9.122 8.912 0.210 RESID 34 (T): HA 4.317 4.317 4.550 -0.233 RESID 34 (T): H 9.245 9.245 9.008 0.237 RESID 35 (C): HA 5.383 5.383 4.675 0.708 RESID 35 (C): H 8.797 8.797 8.872 -0.075 RESID 36 (G): H 8.169 8.169 8.675 -0.506 RESID 37 (K): HA 4.276 4.276 4.533 -0.257 RESID 37 (K): H 8.396 8.396 7.713 0.683 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.232 RESID 4 (C): ----- -0.286 ----- ----- ----- -0.948 RESID 5 (P): ----- 0.160 ----- ----- ----- ----- RESID 6 (F): ----- 0.267 ----- ----- ----- 0.124 RESID 7 (N): ----- 0.064 ----- ----- ----- 0.301 RESID 8 (E): ----- -0.240 ----- ----- ----- -0.125 RESID 9 (N): ----- 0.041 ----- ----- ----- 0.245 RESID 10 (E): ----- -0.064 ----- ----- ----- -0.530 RESID 11 (C): ----- 0.584 ----- ----- ----- -1.185 RESID 12 (H): ----- -0.358 ----- ----- ----- 0.189 RESID 13 (A): ----- -0.080 ----- ----- ----- -0.160 RESID 14 (H): ----- -0.055 ----- ----- ----- -0.527 RESID 15 (C): ----- -0.095 ----- ----- ----- 0.110 RESID 16 (L): ----- -0.337 ----- ----- ----- -0.212 RESID 17 (S): ----- -0.063 ----- ----- ----- 0.286 RESID 18 (I): ----- 0.052 ----- ----- ----- -0.339 RESID 19 (G): ----- ----- ----- ----- ----- 0.113 RESID 20 (R): ----- 0.370 ----- ----- ----- 0.339 RESID 21 (K): ----- -0.144 ----- ----- ----- -0.196 RESID 22 (F): ----- -0.090 ----- ----- ----- 0.563 RESID 23 (G): ----- ----- ----- ----- ----- -0.226 RESID 24 (F): ----- -0.073 ----- ----- ----- 0.385 RESID 25 (C): ----- 0.086 ----- ----- ----- 0.281 RESID 26 (A): ----- -0.160 ----- ----- ----- 0.290 RESID 27 (G): ----- ----- ----- ----- ----- 0.164 RESID 28 (P): ----- -0.070 ----- ----- ----- ----- RESID 29 (L): ----- -0.420 ----- ----- ----- 1.196 RESID 31 (A): ----- -0.910 ----- ----- ----- ----- RESID 32 (T): ----- -0.339 ----- ----- ----- ----- RESID 33 (C): ----- 0.345 ----- ----- ----- 0.210 RESID 34 (T): ----- -0.233 ----- ----- ----- 0.237 RESID 35 (C): ----- 0.708 ----- ----- ----- -0.075 RESID 36 (G): ----- ----- ----- ----- ----- -0.506 RESID 37 (K): ----- -0.257 ----- ----- ----- 0.683 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: 0.022 +/- 0.360 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: 0.463 ppm Count: 31 Average Difference: -0.004 +/- 0.471 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.906 -0.956 RESID 2 (F): H 8.596 8.596 8.450 0.146 RESID 3 (G): H 8.018 8.018 8.225 -0.207 RESID 4 (C): HA 4.343 4.343 4.663 -0.320 RESID 4 (C): H 7.645 7.645 8.076 -0.431 RESID 5 (P): HA 4.704 4.704 4.481 0.223 RESID 6 (F): HA 4.656 4.656 4.487 0.169 RESID 6 (F): H 7.378 7.378 7.740 -0.362 RESID 7 (N): HA 5.074 5.074 4.745 0.329 RESID 7 (N): H 8.689 8.689 8.191 0.498 RESID 8 (E): HA 3.937 3.937 4.161 -0.224 RESID 8 (E): H 8.572 8.572 7.746 0.826 RESID 9 (N): HA 4.490 4.490 4.453 0.037 RESID 9 (N): H 8.767 8.767 8.571 0.196 RESID 10 (E): HA 4.171 4.171 4.207 -0.036 RESID 10 (E): H 7.719 7.719 8.226 -0.507 RESID 11 (C): HA 4.876 4.876 4.667 0.209 RESID 11 (C): H 7.274 7.274 8.276 -1.002 RESID 12 (H): HA 3.991 3.991 4.532 -0.541 RESID 12 (H): H 8.666 8.666 8.551 0.115 RESID 13 (A): HA 3.995 3.995 3.983 0.012 RESID 13 (A): H 8.460 8.460 8.610 -0.150 RESID 14 (H): HA 4.306 4.306 4.208 0.098 RESID 14 (H): H 8.278 8.278 8.484 -0.206 RESID 15 (C): HA 3.936 3.936 3.904 0.032 RESID 15 (C): H 8.314 8.314 8.174 0.140 RESID 16 (L): HA 4.179 4.179 4.475 -0.296 RESID 16 (L): H 8.030 8.030 8.322 -0.292 RESID 17 (S): HA 4.251 4.251 4.381 -0.130 RESID 17 (S): H 7.951 7.951 7.930 0.021 RESID 18 (I): HA 4.608 4.608 4.633 -0.025 RESID 18 (I): H 7.008 7.008 7.377 -0.369 RESID 19 (G): H 7.695 7.695 7.712 -0.017 RESID 20 (R): HA 4.638 4.638 4.213 0.425 RESID 20 (R): H 8.020 8.020 7.511 0.509 RESID 21 (K): HA 4.024 4.024 4.122 -0.098 RESID 21 (K): H 8.317 8.317 8.383 -0.066 RESID 22 (F): HA 4.619 4.619 4.530 0.089 RESID 22 (F): H 7.901 7.901 7.436 0.465 RESID 23 (G): H 7.972 7.972 7.838 0.134 RESID 24 (F): HA 5.012 5.012 5.185 -0.173 RESID 24 (F): H 8.715 8.715 8.422 0.293 RESID 25 (C): HA 5.196 5.196 4.845 0.351 RESID 25 (C): H 8.773 8.773 8.777 -0.004 RESID 26 (A): HA 4.706 4.706 4.207 0.499 RESID 26 (A): H 9.227 9.227 8.477 0.750 RESID 27 (G): H 8.273 8.273 7.746 0.527 RESID 28 (P): HA 4.340 4.340 4.310 0.030 RESID 29 (L): HA 3.904 3.904 4.535 -0.631 RESID 29 (L): H 9.231 9.231 7.876 1.355 RESID 31 (A): HA 3.690 3.690 4.146 -0.456 RESID 32 (T): HA 4.306 4.306 4.567 -0.261 RESID 33 (C): HA 4.951 4.951 4.447 0.504 RESID 33 (C): H 9.122 9.122 9.087 0.035 RESID 34 (T): HA 4.317 4.317 4.425 -0.108 RESID 34 (T): H 9.245 9.245 8.841 0.404 RESID 35 (C): HA 5.383 5.383 4.473 0.910 RESID 35 (C): H 8.797 8.797 8.582 0.215 RESID 36 (G): H 8.169 8.169 8.871 -0.702 RESID 37 (K): HA 4.276 4.276 4.494 -0.218 RESID 37 (K): H 8.396 8.396 8.050 0.346 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.207 RESID 4 (C): ----- -0.320 ----- ----- ----- -0.431 RESID 5 (P): ----- 0.223 ----- ----- ----- ----- RESID 6 (F): ----- 0.169 ----- ----- ----- -0.362 RESID 7 (N): ----- 0.329 ----- ----- ----- 0.498 RESID 8 (E): ----- -0.224 ----- ----- ----- 0.826 RESID 9 (N): ----- 0.037 ----- ----- ----- 0.196 RESID 10 (E): ----- -0.036 ----- ----- ----- -0.507 RESID 11 (C): ----- 0.209 ----- ----- ----- -1.002 RESID 12 (H): ----- -0.541 ----- ----- ----- 0.115 RESID 13 (A): ----- 0.012 ----- ----- ----- -0.150 RESID 14 (H): ----- 0.098 ----- ----- ----- -0.206 RESID 15 (C): ----- 0.032 ----- ----- ----- 0.140 RESID 16 (L): ----- -0.296 ----- ----- ----- -0.292 RESID 17 (S): ----- -0.130 ----- ----- ----- 0.021 RESID 18 (I): ----- -0.025 ----- ----- ----- -0.369 RESID 19 (G): ----- ----- ----- ----- ----- -0.017 RESID 20 (R): ----- 0.425 ----- ----- ----- 0.509 RESID 21 (K): ----- -0.098 ----- ----- ----- -0.066 RESID 22 (F): ----- 0.089 ----- ----- ----- 0.465 RESID 23 (G): ----- ----- ----- ----- ----- 0.134 RESID 24 (F): ----- -0.173 ----- ----- ----- 0.293 RESID 25 (C): ----- 0.351 ----- ----- ----- -0.004 RESID 26 (A): ----- 0.499 ----- ----- ----- 0.750 RESID 27 (G): ----- ----- ----- ----- ----- 0.527 RESID 28 (P): ----- 0.030 ----- ----- ----- ----- RESID 29 (L): ----- -0.631 ----- ----- ----- 1.355 RESID 31 (A): ----- -0.456 ----- ----- ----- ----- RESID 32 (T): ----- -0.261 ----- ----- ----- ----- RESID 33 (C): ----- 0.504 ----- ----- ----- 0.035 RESID 34 (T): ----- -0.108 ----- ----- ----- 0.404 RESID 35 (C): ----- 0.910 ----- ----- ----- 0.215 RESID 36 (G): ----- ----- ----- ----- ----- -0.702 RESID 37 (K): ----- -0.218 ----- ----- ----- 0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 40 Average Difference: -0.019 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.476 ppm Count: 31 Average Difference: -0.086 +/- 0.476 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.395 -0.445 RESID 2 (F): H 8.596 8.596 8.418 0.178 RESID 3 (G): H 8.018 8.018 7.911 0.107 RESID 4 (C): HA 4.343 4.343 4.686 -0.343 RESID 4 (C): H 7.645 7.645 8.086 -0.441 RESID 5 (P): HA 4.704 4.704 5.303 -0.599 RESID 6 (F): HA 4.656 4.656 4.559 0.097 RESID 6 (F): H 7.378 7.378 7.877 -0.499 RESID 7 (N): HA 5.074 5.074 5.349 -0.275 RESID 7 (N): H 8.689 8.689 8.243 0.446 RESID 8 (E): HA 3.937 3.937 4.140 -0.203 RESID 8 (E): H 8.572 8.572 8.619 -0.047 RESID 9 (N): HA 4.490 4.490 4.492 -0.002 RESID 9 (N): H 8.767 8.767 8.756 0.011 RESID 10 (E): HA 4.171 4.171 4.185 -0.014 RESID 10 (E): H 7.719 7.719 8.328 -0.609 RESID 11 (C): HA 4.876 4.876 4.312 0.564 RESID 11 (C): H 7.274 7.274 8.270 -0.996 RESID 12 (H): HA 3.991 3.991 4.326 -0.335 RESID 12 (H): H 8.666 8.666 8.532 0.134 RESID 13 (A): HA 3.995 3.995 3.982 0.013 RESID 13 (A): H 8.460 8.460 8.702 -0.242 RESID 14 (H): HA 4.306 4.306 4.358 -0.052 RESID 14 (H): H 8.278 8.278 8.409 -0.131 RESID 15 (C): HA 3.936 3.936 3.973 -0.037 RESID 15 (C): H 8.314 8.314 8.184 0.130 RESID 16 (L): HA 4.179 4.179 4.631 -0.452 RESID 16 (L): H 8.030 8.030 8.106 -0.076 RESID 17 (S): HA 4.251 4.251 4.329 -0.078 RESID 17 (S): H 7.951 7.951 7.859 0.092 RESID 18 (I): HA 4.608 4.608 4.597 0.011 RESID 18 (I): H 7.008 7.008 7.357 -0.349 RESID 19 (G): H 7.695 7.695 7.753 -0.058 RESID 20 (R): HA 4.638 4.638 4.248 0.390 RESID 20 (R): H 8.020 8.020 7.511 0.509 RESID 21 (K): HA 4.024 4.024 4.164 -0.140 RESID 21 (K): H 8.317 8.317 8.502 -0.185 RESID 22 (F): HA 4.619 4.619 4.687 -0.068 RESID 22 (F): H 7.901 7.901 7.535 0.366 RESID 23 (G): H 7.972 7.972 8.219 -0.247 RESID 24 (F): HA 5.012 5.012 5.108 -0.096 RESID 24 (F): H 8.715 8.715 8.556 0.159 RESID 25 (C): HA 5.196 5.196 4.882 0.314 RESID 25 (C): H 8.773 8.773 8.613 0.160 RESID 26 (A): HA 4.706 4.706 4.582 0.124 RESID 26 (A): H 9.227 9.227 8.655 0.572 RESID 27 (G): H 8.273 8.273 7.808 0.466 RESID 28 (P): HA 4.340 4.340 4.393 -0.053 RESID 29 (L): HA 3.904 3.904 4.266 -0.362 RESID 29 (L): H 9.231 9.231 7.761 1.470 RESID 31 (A): HA 3.690 3.690 4.466 -0.776 RESID 32 (T): HA 4.306 4.306 4.756 -0.450 RESID 33 (C): HA 4.951 4.951 4.521 0.430 RESID 33 (C): H 9.122 9.122 8.802 0.320 RESID 34 (T): HA 4.317 4.317 4.551 -0.234 RESID 34 (T): H 9.245 9.245 9.020 0.225 RESID 35 (C): HA 5.383 5.383 4.739 0.644 RESID 35 (C): H 8.797 8.797 8.532 0.265 RESID 36 (G): H 8.169 8.169 8.777 -0.608 RESID 37 (K): HA 4.276 4.276 4.477 -0.201 RESID 37 (K): H 8.396 8.396 8.090 0.306 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.107 RESID 4 (C): ----- -0.343 ----- ----- ----- -0.441 RESID 5 (P): ----- -0.599 ----- ----- ----- ----- RESID 6 (F): ----- 0.097 ----- ----- ----- -0.499 RESID 7 (N): ----- -0.275 ----- ----- ----- 0.446 RESID 8 (E): ----- -0.203 ----- ----- ----- -0.047 RESID 9 (N): ----- -0.002 ----- ----- ----- 0.011 RESID 10 (E): ----- -0.014 ----- ----- ----- -0.609 RESID 11 (C): ----- 0.564 ----- ----- ----- -0.996 RESID 12 (H): ----- -0.335 ----- ----- ----- 0.134 RESID 13 (A): ----- 0.013 ----- ----- ----- -0.242 RESID 14 (H): ----- -0.052 ----- ----- ----- -0.131 RESID 15 (C): ----- -0.037 ----- ----- ----- 0.130 RESID 16 (L): ----- -0.452 ----- ----- ----- -0.076 RESID 17 (S): ----- -0.078 ----- ----- ----- 0.092 RESID 18 (I): ----- 0.011 ----- ----- ----- -0.349 RESID 19 (G): ----- ----- ----- ----- ----- -0.058 RESID 20 (R): ----- 0.390 ----- ----- ----- 0.509 RESID 21 (K): ----- -0.140 ----- ----- ----- -0.185 RESID 22 (F): ----- -0.068 ----- ----- ----- 0.366 RESID 23 (G): ----- ----- ----- ----- ----- -0.247 RESID 24 (F): ----- -0.096 ----- ----- ----- 0.159 RESID 25 (C): ----- 0.314 ----- ----- ----- 0.160 RESID 26 (A): ----- 0.124 ----- ----- ----- 0.572 RESID 27 (G): ----- ----- ----- ----- ----- 0.466 RESID 28 (P): ----- -0.053 ----- ----- ----- ----- RESID 29 (L): ----- -0.362 ----- ----- ----- 1.470 RESID 31 (A): ----- -0.776 ----- ----- ----- ----- RESID 32 (T): ----- -0.450 ----- ----- ----- ----- RESID 33 (C): ----- 0.430 ----- ----- ----- 0.320 RESID 34 (T): ----- -0.234 ----- ----- ----- 0.225 RESID 35 (C): ----- 0.644 ----- ----- ----- 0.265 RESID 36 (G): ----- ----- ----- ----- ----- -0.608 RESID 37 (K): ----- -0.201 ----- ----- ----- 0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 40 Average Difference: 0.047 +/- 0.369 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: 0.448 ppm Count: 31 Average Difference: -0.046 +/- 0.453 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.354 -0.404 RESID 2 (F): H 8.596 8.596 8.491 0.105 RESID 3 (G): H 8.018 8.018 8.609 -0.591 RESID 4 (C): HA 4.343 4.343 4.592 -0.249 RESID 4 (C): H 7.645 7.645 8.558 -0.913 RESID 5 (P): HA 4.704 4.704 5.093 -0.389 RESID 6 (F): HA 4.656 4.656 4.263 0.393 RESID 6 (F): H 7.378 7.378 7.437 -0.059 RESID 7 (N): HA 5.074 5.074 5.140 -0.066 RESID 7 (N): H 8.689 8.689 8.530 0.159 RESID 8 (E): HA 3.937 3.937 4.017 -0.080 RESID 8 (E): H 8.572 8.572 7.961 0.611 RESID 9 (N): HA 4.490 4.490 4.508 -0.018 RESID 9 (N): H 8.767 8.767 8.940 -0.173 RESID 10 (E): HA 4.171 4.171 4.187 -0.016 RESID 10 (E): H 7.719 7.719 8.642 -0.923 RESID 11 (C): HA 4.876 4.876 4.333 0.543 RESID 11 (C): H 7.274 7.274 8.294 -1.020 RESID 12 (H): HA 3.991 3.991 4.503 -0.512 RESID 12 (H): H 8.666 8.666 8.704 -0.038 RESID 13 (A): HA 3.995 3.995 3.990 0.005 RESID 13 (A): H 8.460 8.460 8.636 -0.176 RESID 14 (H): HA 4.306 4.306 4.279 0.027 RESID 14 (H): H 8.278 8.278 8.331 -0.053 RESID 15 (C): HA 3.936 3.936 3.989 -0.053 RESID 15 (C): H 8.314 8.314 8.098 0.216 RESID 16 (L): HA 4.179 4.179 4.599 -0.420 RESID 16 (L): H 8.030 8.030 8.186 -0.156 RESID 17 (S): HA 4.251 4.251 4.289 -0.038 RESID 17 (S): H 7.951 7.951 7.792 0.159 RESID 18 (I): HA 4.608 4.608 4.531 0.077 RESID 18 (I): H 7.008 7.008 7.289 -0.281 RESID 19 (G): H 7.695 7.695 7.853 -0.158 RESID 20 (R): HA 4.638 4.638 4.262 0.376 RESID 20 (R): H 8.020 8.020 7.419 0.601 RESID 21 (K): HA 4.024 4.024 4.146 -0.122 RESID 21 (K): H 8.317 8.317 8.481 -0.164 RESID 22 (F): HA 4.619 4.619 4.536 0.083 RESID 22 (F): H 7.901 7.901 7.359 0.542 RESID 23 (G): H 7.972 7.972 8.247 -0.275 RESID 24 (F): HA 5.012 5.012 5.256 -0.244 RESID 24 (F): H 8.715 8.715 8.452 0.263 RESID 25 (C): HA 5.196 5.196 5.004 0.192 RESID 25 (C): H 8.773 8.773 8.824 -0.051 RESID 26 (A): HA 4.706 4.706 5.094 -0.388 RESID 26 (A): H 9.227 9.227 8.971 0.256 RESID 27 (G): H 8.273 8.273 7.994 0.279 RESID 28 (P): HA 4.340 4.340 4.366 -0.026 RESID 29 (L): HA 3.904 3.904 4.558 -0.654 RESID 29 (L): H 9.231 9.231 7.616 1.615 RESID 31 (A): HA 3.690 3.690 4.553 -0.863 RESID 32 (T): HA 4.306 4.306 4.586 -0.280 RESID 33 (C): HA 4.951 4.951 4.307 0.644 RESID 33 (C): H 9.122 9.122 8.483 0.639 RESID 34 (T): HA 4.317 4.317 4.480 -0.163 RESID 34 (T): H 9.245 9.245 8.954 0.291 RESID 35 (C): HA 5.383 5.383 4.633 0.750 RESID 35 (C): H 8.797 8.797 8.800 -0.003 RESID 36 (G): H 8.169 8.169 8.789 -0.620 RESID 37 (K): HA 4.276 4.276 4.571 -0.295 RESID 37 (K): H 8.396 8.396 8.251 0.145 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.591 RESID 4 (C): ----- -0.249 ----- ----- ----- -0.913 RESID 5 (P): ----- -0.389 ----- ----- ----- ----- RESID 6 (F): ----- 0.393 ----- ----- ----- -0.059 RESID 7 (N): ----- -0.066 ----- ----- ----- 0.159 RESID 8 (E): ----- -0.080 ----- ----- ----- 0.611 RESID 9 (N): ----- -0.018 ----- ----- ----- -0.173 RESID 10 (E): ----- -0.016 ----- ----- ----- -0.923 RESID 11 (C): ----- 0.543 ----- ----- ----- -1.020 RESID 12 (H): ----- -0.512 ----- ----- ----- -0.038 RESID 13 (A): ----- 0.005 ----- ----- ----- -0.176 RESID 14 (H): ----- 0.027 ----- ----- ----- -0.053 RESID 15 (C): ----- -0.053 ----- ----- ----- 0.216 RESID 16 (L): ----- -0.420 ----- ----- ----- -0.156 RESID 17 (S): ----- -0.038 ----- ----- ----- 0.159 RESID 18 (I): ----- 0.077 ----- ----- ----- -0.281 RESID 19 (G): ----- ----- ----- ----- ----- -0.158 RESID 20 (R): ----- 0.376 ----- ----- ----- 0.601 RESID 21 (K): ----- -0.122 ----- ----- ----- -0.164 RESID 22 (F): ----- 0.083 ----- ----- ----- 0.542 RESID 23 (G): ----- ----- ----- ----- ----- -0.275 RESID 24 (F): ----- -0.244 ----- ----- ----- 0.263 RESID 25 (C): ----- 0.192 ----- ----- ----- -0.051 RESID 26 (A): ----- -0.388 ----- ----- ----- 0.256 RESID 27 (G): ----- ----- ----- ----- ----- 0.279 RESID 28 (P): ----- -0.026 ----- ----- ----- ----- RESID 29 (L): ----- -0.654 ----- ----- ----- 1.615 RESID 31 (A): ----- -0.863 ----- ----- ----- ----- RESID 32 (T): ----- -0.280 ----- ----- ----- ----- RESID 33 (C): ----- 0.644 ----- ----- ----- 0.639 RESID 34 (T): ----- -0.163 ----- ----- ----- 0.291 RESID 35 (C): ----- 0.750 ----- ----- ----- -0.003 RESID 36 (G): ----- ----- ----- ----- ----- -0.620 RESID 37 (K): ----- -0.295 ----- ----- ----- 0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 40 Average Difference: 0.017 +/- 0.385 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: 31 Average Difference: -0.007 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 3.950 3.950 4.439 -0.489 RESID 2 (F): H 8.596 8.596 8.570 0.026 RESID 3 (G): H 8.018 8.018 7.893 0.125 RESID 4 (C): HA 4.343 4.343 4.601 -0.258 RESID 4 (C): H 7.645 7.645 8.144 -0.499 RESID 5 (P): HA 4.704 4.704 4.647 0.057 RESID 6 (F): HA 4.656 4.656 4.358 0.298 RESID 6 (F): H 7.378 7.378 7.646 -0.268 RESID 7 (N): HA 5.074 5.074 5.034 0.040 RESID 7 (N): H 8.689 8.689 8.419 0.270 RESID 8 (E): HA 3.937 3.937 4.201 -0.264 RESID 8 (E): H 8.572 8.572 8.486 0.086 RESID 9 (N): HA 4.490 4.490 4.501 -0.011 RESID 9 (N): H 8.767 8.767 8.594 0.173 RESID 10 (E): HA 4.171 4.171 4.220 -0.049 RESID 10 (E): H 7.719 7.719 8.349 -0.630 RESID 11 (C): HA 4.876 4.876 4.346 0.530 RESID 11 (C): H 7.274 7.274 8.456 -1.182 RESID 12 (H): HA 3.991 3.991 4.363 -0.372 RESID 12 (H): H 8.666 8.666 8.507 0.159 RESID 13 (A): HA 3.995 3.995 4.040 -0.045 RESID 13 (A): H 8.460 8.460 8.705 -0.245 RESID 14 (H): HA 4.306 4.306 4.344 -0.038 RESID 14 (H): H 8.278 8.278 8.353 -0.075 RESID 15 (C): HA 3.936 3.936 3.910 0.026 RESID 15 (C): H 8.314 8.314 8.229 0.085 RESID 16 (L): HA 4.179 4.179 4.610 -0.431 RESID 16 (L): H 8.030 8.030 8.133 -0.103 RESID 17 (S): HA 4.251 4.251 4.306 -0.055 RESID 17 (S): H 7.951 7.951 7.706 0.245 RESID 18 (I): HA 4.608 4.608 4.438 0.170 RESID 18 (I): H 7.008 7.008 7.354 -0.346 RESID 19 (G): H 7.695 7.695 7.910 -0.215 RESID 20 (R): HA 4.638 4.638 4.569 0.069 RESID 20 (R): H 8.020 8.020 7.337 0.683 RESID 21 (K): HA 4.024 4.024 4.231 -0.207 RESID 21 (K): H 8.317 8.317 8.468 -0.151 RESID 22 (F): HA 4.619 4.619 4.694 -0.075 RESID 22 (F): H 7.901 7.901 7.389 0.512 RESID 23 (G): H 7.972 7.972 8.234 -0.262 RESID 24 (F): HA 5.012 5.012 5.053 -0.041 RESID 24 (F): H 8.715 8.715 8.493 0.222 RESID 25 (C): HA 5.196 5.196 4.737 0.459 RESID 25 (C): H 8.773 8.773 8.612 0.161 RESID 26 (A): HA 4.706 4.706 4.594 0.112 RESID 26 (A): H 9.227 9.227 8.544 0.683 RESID 27 (G): H 8.273 8.273 7.807 0.466 RESID 28 (P): HA 4.340 4.340 4.442 -0.102 RESID 29 (L): HA 3.904 3.904 4.362 -0.458 RESID 29 (L): H 9.231 9.231 7.659 1.572 RESID 31 (A): HA 3.690 3.690 4.594 -0.904 RESID 32 (T): HA 4.306 4.306 4.587 -0.281 RESID 33 (C): HA 4.951 4.951 4.541 0.410 RESID 33 (C): H 9.122 9.122 8.713 0.409 RESID 34 (T): HA 4.317 4.317 4.532 -0.215 RESID 34 (T): H 9.245 9.245 8.874 0.371 RESID 35 (C): HA 5.383 5.383 4.732 0.651 RESID 35 (C): H 8.797 8.797 8.403 0.394 RESID 36 (G): H 8.169 8.169 8.784 -0.615 RESID 37 (K): HA 4.276 4.276 4.446 -0.170 RESID 37 (K): H 8.396 8.396 8.041 0.355 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.125 RESID 4 (C): ----- -0.258 ----- ----- ----- -0.499 RESID 5 (P): ----- 0.057 ----- ----- ----- ----- RESID 6 (F): ----- 0.298 ----- ----- ----- -0.268 RESID 7 (N): ----- 0.040 ----- ----- ----- 0.270 RESID 8 (E): ----- -0.264 ----- ----- ----- 0.086 RESID 9 (N): ----- -0.011 ----- ----- ----- 0.173 RESID 10 (E): ----- -0.049 ----- ----- ----- -0.630 RESID 11 (C): ----- 0.530 ----- ----- ----- -1.182 RESID 12 (H): ----- -0.372 ----- ----- ----- 0.159 RESID 13 (A): ----- -0.045 ----- ----- ----- -0.245 RESID 14 (H): ----- -0.038 ----- ----- ----- -0.075 RESID 15 (C): ----- 0.026 ----- ----- ----- 0.085 RESID 16 (L): ----- -0.431 ----- ----- ----- -0.103 RESID 17 (S): ----- -0.055 ----- ----- ----- 0.245 RESID 18 (I): ----- 0.170 ----- ----- ----- -0.346 RESID 19 (G): ----- ----- ----- ----- ----- -0.215 RESID 20 (R): ----- 0.069 ----- ----- ----- 0.683 RESID 21 (K): ----- -0.207 ----- ----- ----- -0.151 RESID 22 (F): ----- -0.075 ----- ----- ----- 0.512 RESID 23 (G): ----- ----- ----- ----- ----- -0.262 RESID 24 (F): ----- -0.041 ----- ----- ----- 0.222 RESID 25 (C): ----- 0.459 ----- ----- ----- 0.161 RESID 26 (A): ----- 0.112 ----- ----- ----- 0.683 RESID 27 (G): ----- ----- ----- ----- ----- 0.466 RESID 28 (P): ----- -0.102 ----- ----- ----- ----- RESID 29 (L): ----- -0.458 ----- ----- ----- 1.572 RESID 31 (A): ----- -0.904 ----- ----- ----- ----- RESID 32 (T): ----- -0.281 ----- ----- ----- ----- RESID 33 (C): ----- 0.410 ----- ----- ----- 0.409 RESID 34 (T): ----- -0.215 ----- ----- ----- 0.371 RESID 35 (C): ----- 0.651 ----- ----- ----- 0.394 RESID 36 (G): ----- ----- ----- ----- ----- -0.615 RESID 37 (K): ----- -0.170 ----- ----- ----- 0.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 40 Average Difference: 0.023 +/- 0.365 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: 0.495 ppm Count: 31 Average Difference: -0.078 +/- 0.497 ppm