For BMRB entry 25205: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.457 -0.070 RESID 2 (T): H 8.287 8.287 8.157 0.130 RESID 3 (A): HA 4.548 4.548 4.758 -0.210 RESID 3 (A): H 8.466 8.466 8.484 -0.018 RESID 4 (C): HA 4.541 4.541 4.949 -0.408 RESID 4 (C): H 7.772 7.772 8.799 -1.027 RESID 5 (S): HA 4.936 4.936 5.169 -0.233 RESID 5 (S): H 7.268 7.268 8.273 -1.005 RESID 6 (C): HA 4.892 4.892 4.684 0.208 RESID 6 (C): H 8.318 8.318 8.392 -0.074 RESID 7 (G): H 9.043 9.043 8.576 0.467 RESID 8 (N): HA 4.742 4.742 5.013 -0.271 RESID 8 (N): H 8.919 8.919 8.619 0.300 RESID 9 (S): HA 4.597 4.597 4.788 -0.191 RESID 9 (S): H 7.987 7.987 7.815 0.172 RESID 10 (K): HA 4.348 4.348 5.192 -0.844 RESID 10 (K): H 8.620 8.620 8.308 0.312 RESID 11 (G): H 8.420 8.420 8.804 -0.384 RESID 12 (I): HA 4.726 4.726 4.428 0.298 RESID 12 (I): H 8.740 8.740 8.583 0.157 RESID 13 (Y): HA 4.754 4.754 4.630 0.124 RESID 13 (Y): H 8.682 8.682 8.335 0.347 RESID 14 (W): HA 4.278 4.278 4.552 -0.274 RESID 14 (W): H 9.276 9.276 9.240 0.036 RESID 15 (F): HA 3.836 3.836 4.086 -0.250 RESID 15 (F): H 7.794 7.794 8.741 -0.947 RESID 16 (Y): HA 4.244 4.244 4.276 -0.032 RESID 16 (Y): H 8.599 8.599 8.412 0.187 RESID 17 (R): HA 5.002 5.002 4.744 0.258 RESID 17 (R): H 7.355 7.355 8.238 -0.883 RESID 18 (P): HA 4.424 4.424 4.458 -0.034 RESID 19 (S): HA 4.489 4.489 4.532 -0.043 RESID 19 (S): H 7.154 7.154 7.750 -0.596 RESID 20 (C): HA 4.088 4.088 4.182 -0.094 RESID 20 (C): H 8.697 8.697 8.681 0.016 RESID 21 (P): HA 4.349 4.349 4.476 -0.127 RESID 22 (T): HA 4.215 4.215 4.243 -0.028 RESID 22 (T): H 8.515 8.515 8.194 0.321 RESID 23 (D): HA 4.649 4.649 4.586 0.063 RESID 23 (D): H 8.576 8.576 8.541 0.035 RESID 24 (R): HA 4.379 4.379 4.431 -0.052 RESID 24 (R): H 8.134 8.134 7.687 0.447 RESID 25 (G): H 8.262 8.262 8.130 0.132 RESID 26 (Y): HA 4.835 4.835 4.589 0.246 RESID 26 (Y): H 7.786 7.786 7.463 0.323 RESID 27 (T): HA 4.573 4.573 4.532 0.041 RESID 27 (T): H 9.713 9.713 8.768 0.945 RESID 28 (G): H 8.365 8.365 7.708 0.657 RESID 29 (S): HA 5.548 5.548 5.500 0.048 RESID 29 (S): H 8.085 8.085 8.319 -0.234 RESID 30 (C): HA 4.944 4.944 4.782 0.162 RESID 30 (C): H 8.745 8.745 9.059 -0.314 RESID 31 (R): HA 4.448 4.448 4.135 0.313 RESID 31 (R): H 8.694 8.694 8.803 -0.109 RESID 32 (Y): HA 4.486 4.486 4.628 -0.142 RESID 32 (Y): H 8.230 8.230 8.289 -0.059 RESID 33 (F): HA 4.038 4.038 4.104 -0.066 RESID 33 (F): H 8.581 8.581 8.053 0.528 RESID 34 (L): HA 4.523 4.523 4.330 0.193 RESID 34 (L): H 7.972 7.972 8.337 -0.365 RESID 35 (G): H 8.290 8.290 7.800 0.490 RESID 36 (T): HA 4.792 4.792 4.945 -0.153 RESID 36 (T): H 8.408 8.408 8.571 -0.163 RESID 37 (C): HA 5.070 5.070 5.481 -0.411 RESID 37 (C): H 9.382 9.382 8.705 0.677 RESID 38 (C): HA 4.626 4.626 4.706 -0.080 RESID 38 (C): H 8.664 8.664 9.229 -0.565 RESID 39 (T): HA 4.707 4.707 4.998 -0.291 RESID 39 (T): H 8.337 8.337 9.158 -0.821 RESID 40 (P): HA 4.947 4.947 4.542 0.405 RESID 41 (A): HA 4.209 4.209 4.293 -0.084 RESID 41 (A): H 7.610 7.610 8.024 -0.414 N HA C CA CB H RESID 3 (A): ----- -0.210 ----- ----- ----- -0.018 RESID 4 (C): ----- -0.408 ----- ----- ----- -1.027 RESID 5 (S): ----- -0.233 ----- ----- ----- -1.005 RESID 6 (C): ----- 0.208 ----- ----- ----- -0.074 RESID 7 (G): ----- ----- ----- ----- ----- 0.467 RESID 8 (N): ----- -0.271 ----- ----- ----- 0.300 RESID 9 (S): ----- -0.191 ----- ----- ----- 0.172 RESID 10 (K): ----- -0.844 ----- ----- ----- 0.312 RESID 11 (G): ----- ----- ----- ----- ----- -0.384 RESID 12 (I): ----- 0.298 ----- ----- ----- 0.157 RESID 13 (Y): ----- 0.124 ----- ----- ----- 0.347 RESID 14 (W): ----- -0.274 ----- ----- ----- 0.036 RESID 15 (F): ----- -0.250 ----- ----- ----- -0.947 RESID 16 (Y): ----- -0.032 ----- ----- ----- 0.187 RESID 17 (R): ----- 0.258 ----- ----- ----- -0.883 RESID 18 (P): ----- -0.034 ----- ----- ----- ----- RESID 19 (S): ----- -0.043 ----- ----- ----- -0.596 RESID 20 (C): ----- -0.094 ----- ----- ----- 0.016 RESID 21 (P): ----- -0.127 ----- ----- ----- ----- RESID 22 (T): ----- -0.028 ----- ----- ----- 0.321 RESID 23 (D): ----- 0.063 ----- ----- ----- 0.035 RESID 24 (R): ----- -0.052 ----- ----- ----- 0.447 RESID 25 (G): ----- ----- ----- ----- ----- 0.132 RESID 26 (Y): ----- 0.246 ----- ----- ----- 0.323 RESID 27 (T): ----- 0.041 ----- ----- ----- 0.945 RESID 28 (G): ----- ----- ----- ----- ----- 0.657 RESID 29 (S): ----- 0.048 ----- ----- ----- -0.234 RESID 30 (C): ----- 0.162 ----- ----- ----- -0.314 RESID 31 (R): ----- 0.313 ----- ----- ----- -0.109 RESID 32 (Y): ----- -0.142 ----- ----- ----- -0.059 RESID 33 (F): ----- -0.066 ----- ----- ----- 0.528 RESID 34 (L): ----- 0.193 ----- ----- ----- -0.365 RESID 35 (G): ----- ----- ----- ----- ----- 0.490 RESID 36 (T): ----- -0.153 ----- ----- ----- -0.163 RESID 37 (C): ----- -0.411 ----- ----- ----- 0.677 RESID 38 (C): ----- -0.080 ----- ----- ----- -0.565 RESID 39 (T): ----- -0.291 ----- ----- ----- -0.821 RESID 40 (P): ----- 0.405 ----- ----- ----- ----- RESID 41 (A): ----- -0.084 ----- ----- ----- -0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 45 Average Difference: 0.114 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 37 Average Difference: 0.035 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.563 -0.177 RESID 2 (T): H 8.287 8.287 8.048 0.239 RESID 3 (A): HA 4.548 4.548 4.813 -0.265 RESID 3 (A): H 8.466 8.466 8.494 -0.028 RESID 4 (C): HA 4.541 4.541 4.915 -0.374 RESID 4 (C): H 7.772 7.772 8.547 -0.775 RESID 5 (S): HA 4.936 4.936 5.238 -0.302 RESID 5 (S): H 7.268 7.268 8.312 -1.044 RESID 6 (C): HA 4.892 4.892 4.681 0.211 RESID 6 (C): H 8.318 8.318 8.382 -0.064 RESID 7 (G): H 9.043 9.043 8.608 0.435 RESID 8 (N): HA 4.742 4.742 5.039 -0.297 RESID 8 (N): H 8.919 8.919 8.582 0.337 RESID 9 (S): HA 4.597 4.597 4.738 -0.141 RESID 9 (S): H 7.987 7.987 7.860 0.127 RESID 10 (K): HA 4.348 4.348 5.250 -0.902 RESID 10 (K): H 8.620 8.620 8.311 0.309 RESID 11 (G): H 8.420 8.420 8.682 -0.262 RESID 12 (I): HA 4.726 4.726 4.464 0.262 RESID 12 (I): H 8.740 8.740 8.521 0.219 RESID 13 (Y): HA 4.754 4.754 4.583 0.171 RESID 13 (Y): H 8.682 8.682 8.422 0.260 RESID 14 (W): HA 4.278 4.278 4.626 -0.348 RESID 14 (W): H 9.276 9.276 9.246 0.030 RESID 15 (F): HA 3.836 3.836 4.204 -0.368 RESID 15 (F): H 7.794 7.794 8.746 -0.952 RESID 16 (Y): HA 4.244 4.244 4.146 0.098 RESID 16 (Y): H 8.599 8.599 8.825 -0.226 RESID 17 (R): HA 5.002 5.002 4.748 0.254 RESID 17 (R): H 7.355 7.355 8.217 -0.862 RESID 18 (P): HA 4.424 4.424 4.479 -0.055 RESID 19 (S): HA 4.489 4.489 4.543 -0.054 RESID 19 (S): H 7.154 7.154 7.741 -0.587 RESID 20 (C): HA 4.088 4.088 4.165 -0.077 RESID 20 (C): H 8.697 8.697 8.653 0.044 RESID 21 (P): HA 4.349 4.349 4.464 -0.115 RESID 22 (T): HA 4.215 4.215 4.246 -0.031 RESID 22 (T): H 8.515 8.515 8.178 0.337 RESID 23 (D): HA 4.649 4.649 4.617 0.032 RESID 23 (D): H 8.576 8.576 8.359 0.217 RESID 24 (R): HA 4.379 4.379 4.355 0.024 RESID 24 (R): H 8.134 8.134 7.593 0.541 RESID 25 (G): H 8.262 8.262 8.252 0.010 RESID 26 (Y): HA 4.835 4.835 4.619 0.216 RESID 26 (Y): H 7.786 7.786 7.413 0.373 RESID 27 (T): HA 4.573 4.573 4.515 0.058 RESID 27 (T): H 9.713 9.713 8.469 1.244 RESID 28 (G): H 8.365 8.365 7.834 0.531 RESID 29 (S): HA 5.548 5.548 5.516 0.032 RESID 29 (S): H 8.085 8.085 8.160 -0.075 RESID 30 (C): HA 4.944 4.944 4.738 0.206 RESID 30 (C): H 8.745 8.745 9.100 -0.355 RESID 31 (R): HA 4.448 4.448 4.144 0.304 RESID 31 (R): H 8.694 8.694 8.786 -0.092 RESID 32 (Y): HA 4.486 4.486 4.591 -0.105 RESID 32 (Y): H 8.230 8.230 8.287 -0.057 RESID 33 (F): HA 4.038 4.038 4.116 -0.078 RESID 33 (F): H 8.581 8.581 7.891 0.690 RESID 34 (L): HA 4.523 4.523 4.376 0.147 RESID 34 (L): H 7.972 7.972 8.264 -0.292 RESID 35 (G): H 8.290 8.290 7.792 0.498 RESID 36 (T): HA 4.792 4.792 4.892 -0.100 RESID 36 (T): H 8.408 8.408 8.604 -0.196 RESID 37 (C): HA 5.070 5.070 5.403 -0.333 RESID 37 (C): H 9.382 9.382 8.890 0.492 RESID 38 (C): HA 4.626 4.626 4.964 -0.338 RESID 38 (C): H 8.664 8.664 9.238 -0.574 RESID 39 (T): HA 4.707 4.707 4.911 -0.204 RESID 39 (T): H 8.337 8.337 9.121 -0.784 RESID 40 (P): HA 4.947 4.947 4.503 0.444 RESID 41 (A): HA 4.209 4.209 4.261 -0.052 RESID 41 (A): H 7.610 7.610 8.054 -0.444 N HA C CA CB H RESID 3 (A): ----- -0.265 ----- ----- ----- -0.028 RESID 4 (C): ----- -0.374 ----- ----- ----- -0.775 RESID 5 (S): ----- -0.302 ----- ----- ----- -1.044 RESID 6 (C): ----- 0.211 ----- ----- ----- -0.064 RESID 7 (G): ----- ----- ----- ----- ----- 0.435 RESID 8 (N): ----- -0.297 ----- ----- ----- 0.337 RESID 9 (S): ----- -0.141 ----- ----- ----- 0.127 RESID 10 (K): ----- -0.902 ----- ----- ----- 0.309 RESID 11 (G): ----- ----- ----- ----- ----- -0.262 RESID 12 (I): ----- 0.262 ----- ----- ----- 0.219 RESID 13 (Y): ----- 0.171 ----- ----- ----- 0.260 RESID 14 (W): ----- -0.348 ----- ----- ----- 0.030 RESID 15 (F): ----- -0.368 ----- ----- ----- -0.952 RESID 16 (Y): ----- 0.098 ----- ----- ----- -0.226 RESID 17 (R): ----- 0.254 ----- ----- ----- -0.862 RESID 18 (P): ----- -0.055 ----- ----- ----- ----- RESID 19 (S): ----- -0.054 ----- ----- ----- -0.587 RESID 20 (C): ----- -0.077 ----- ----- ----- 0.044 RESID 21 (P): ----- -0.115 ----- ----- ----- ----- RESID 22 (T): ----- -0.031 ----- ----- ----- 0.337 RESID 23 (D): ----- 0.032 ----- ----- ----- 0.217 RESID 24 (R): ----- 0.024 ----- ----- ----- 0.541 RESID 25 (G): ----- ----- ----- ----- ----- 0.010 RESID 26 (Y): ----- 0.216 ----- ----- ----- 0.373 RESID 27 (T): ----- 0.058 ----- ----- ----- 1.244 RESID 28 (G): ----- ----- ----- ----- ----- 0.531 RESID 29 (S): ----- 0.032 ----- ----- ----- -0.075 RESID 30 (C): ----- 0.206 ----- ----- ----- -0.355 RESID 31 (R): ----- 0.304 ----- ----- ----- -0.092 RESID 32 (Y): ----- -0.105 ----- ----- ----- -0.057 RESID 33 (F): ----- -0.078 ----- ----- ----- 0.690 RESID 34 (L): ----- 0.147 ----- ----- ----- -0.292 RESID 35 (G): ----- ----- ----- ----- ----- 0.498 RESID 36 (T): ----- -0.100 ----- ----- ----- -0.196 RESID 37 (C): ----- -0.333 ----- ----- ----- 0.492 RESID 38 (C): ----- -0.338 ----- ----- ----- -0.574 RESID 39 (T): ----- -0.204 ----- ----- ----- -0.784 RESID 40 (P): ----- 0.444 ----- ----- ----- ----- RESID 41 (A): ----- -0.052 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 45 Average Difference: 0.117 +/- 0.319 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: 0.499 ppm Count: 37 Average Difference: 0.020 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.549 -0.163 RESID 2 (T): H 8.287 8.287 8.069 0.218 RESID 3 (A): HA 4.548 4.548 4.800 -0.252 RESID 3 (A): H 8.466 8.466 8.331 0.135 RESID 4 (C): HA 4.541 4.541 4.937 -0.396 RESID 4 (C): H 7.772 7.772 8.474 -0.702 RESID 5 (S): HA 4.936 4.936 5.187 -0.251 RESID 5 (S): H 7.268 7.268 8.306 -1.038 RESID 6 (C): HA 4.892 4.892 4.681 0.211 RESID 6 (C): H 8.318 8.318 8.373 -0.055 RESID 7 (G): H 9.043 9.043 8.631 0.412 RESID 8 (N): HA 4.742 4.742 5.073 -0.331 RESID 8 (N): H 8.919 8.919 8.533 0.386 RESID 9 (S): HA 4.597 4.597 4.767 -0.170 RESID 9 (S): H 7.987 7.987 7.812 0.175 RESID 10 (K): HA 4.348 4.348 5.154 -0.806 RESID 10 (K): H 8.620 8.620 8.315 0.305 RESID 11 (G): H 8.420 8.420 8.829 -0.409 RESID 12 (I): HA 4.726 4.726 4.427 0.299 RESID 12 (I): H 8.740 8.740 8.708 0.032 RESID 13 (Y): HA 4.754 4.754 4.595 0.159 RESID 13 (Y): H 8.682 8.682 8.455 0.227 RESID 14 (W): HA 4.278 4.278 4.577 -0.299 RESID 14 (W): H 9.276 9.276 9.199 0.077 RESID 15 (F): HA 3.836 3.836 3.977 -0.141 RESID 15 (F): H 7.794 7.794 8.599 -0.805 RESID 16 (Y): HA 4.244 4.244 4.270 -0.026 RESID 16 (Y): H 8.599 8.599 8.225 0.374 RESID 17 (R): HA 5.002 5.002 4.742 0.260 RESID 17 (R): H 7.355 7.355 8.216 -0.861 RESID 18 (P): HA 4.424 4.424 4.493 -0.069 RESID 19 (S): HA 4.489 4.489 4.599 -0.110 RESID 19 (S): H 7.154 7.154 7.885 -0.731 RESID 20 (C): HA 4.088 4.088 4.198 -0.110 RESID 20 (C): H 8.697 8.697 8.753 -0.056 RESID 21 (P): HA 4.349 4.349 4.457 -0.108 RESID 22 (T): HA 4.215 4.215 4.246 -0.031 RESID 22 (T): H 8.515 8.515 8.186 0.329 RESID 23 (D): HA 4.649 4.649 4.588 0.061 RESID 23 (D): H 8.576 8.576 8.490 0.086 RESID 24 (R): HA 4.379 4.379 4.348 0.031 RESID 24 (R): H 8.134 8.134 7.639 0.495 RESID 25 (G): H 8.262 8.262 8.209 0.053 RESID 26 (Y): HA 4.835 4.835 4.672 0.163 RESID 26 (Y): H 7.786 7.786 7.277 0.509 RESID 27 (T): HA 4.573 4.573 4.552 0.021 RESID 27 (T): H 9.713 9.713 8.613 1.100 RESID 28 (G): H 8.365 8.365 7.789 0.576 RESID 29 (S): HA 5.548 5.548 5.582 -0.034 RESID 29 (S): H 8.085 8.085 8.245 -0.160 RESID 30 (C): HA 4.944 4.944 4.788 0.156 RESID 30 (C): H 8.745 8.745 9.096 -0.351 RESID 31 (R): HA 4.448 4.448 4.150 0.298 RESID 31 (R): H 8.694 8.694 8.794 -0.100 RESID 32 (Y): HA 4.486 4.486 4.601 -0.115 RESID 32 (Y): H 8.230 8.230 8.292 -0.062 RESID 33 (F): HA 4.038 4.038 4.106 -0.068 RESID 33 (F): H 8.581 8.581 7.817 0.764 RESID 34 (L): HA 4.523 4.523 4.457 0.066 RESID 34 (L): H 7.972 7.972 7.976 -0.004 RESID 35 (G): H 8.290 8.290 7.872 0.418 RESID 36 (T): HA 4.792 4.792 5.015 -0.223 RESID 36 (T): H 8.408 8.408 8.521 -0.113 RESID 37 (C): HA 5.070 5.070 5.393 -0.323 RESID 37 (C): H 9.382 9.382 8.895 0.487 RESID 38 (C): HA 4.626 4.626 4.934 -0.308 RESID 38 (C): H 8.664 8.664 9.250 -0.586 RESID 39 (T): HA 4.707 4.707 4.905 -0.199 RESID 39 (T): H 8.337 8.337 9.214 -0.877 RESID 40 (P): HA 4.947 4.947 4.508 0.439 RESID 41 (A): HA 4.209 4.209 4.344 -0.135 RESID 41 (A): H 7.610 7.610 7.856 -0.246 N HA C CA CB H RESID 3 (A): ----- -0.252 ----- ----- ----- 0.135 RESID 4 (C): ----- -0.396 ----- ----- ----- -0.702 RESID 5 (S): ----- -0.251 ----- ----- ----- -1.038 RESID 6 (C): ----- 0.211 ----- ----- ----- -0.055 RESID 7 (G): ----- ----- ----- ----- ----- 0.412 RESID 8 (N): ----- -0.331 ----- ----- ----- 0.386 RESID 9 (S): ----- -0.170 ----- ----- ----- 0.175 RESID 10 (K): ----- -0.806 ----- ----- ----- 0.305 RESID 11 (G): ----- ----- ----- ----- ----- -0.409 RESID 12 (I): ----- 0.299 ----- ----- ----- 0.032 RESID 13 (Y): ----- 0.159 ----- ----- ----- 0.227 RESID 14 (W): ----- -0.299 ----- ----- ----- 0.077 RESID 15 (F): ----- -0.141 ----- ----- ----- -0.805 RESID 16 (Y): ----- -0.026 ----- ----- ----- 0.374 RESID 17 (R): ----- 0.260 ----- ----- ----- -0.861 RESID 18 (P): ----- -0.069 ----- ----- ----- ----- RESID 19 (S): ----- -0.110 ----- ----- ----- -0.731 RESID 20 (C): ----- -0.110 ----- ----- ----- -0.056 RESID 21 (P): ----- -0.108 ----- ----- ----- ----- RESID 22 (T): ----- -0.031 ----- ----- ----- 0.329 RESID 23 (D): ----- 0.061 ----- ----- ----- 0.086 RESID 24 (R): ----- 0.031 ----- ----- ----- 0.495 RESID 25 (G): ----- ----- ----- ----- ----- 0.053 RESID 26 (Y): ----- 0.163 ----- ----- ----- 0.509 RESID 27 (T): ----- 0.021 ----- ----- ----- 1.100 RESID 28 (G): ----- ----- ----- ----- ----- 0.576 RESID 29 (S): ----- -0.034 ----- ----- ----- -0.160 RESID 30 (C): ----- 0.156 ----- ----- ----- -0.351 RESID 31 (R): ----- 0.298 ----- ----- ----- -0.100 RESID 32 (Y): ----- -0.115 ----- ----- ----- -0.062 RESID 33 (F): ----- -0.068 ----- ----- ----- 0.764 RESID 34 (L): ----- 0.066 ----- ----- ----- -0.004 RESID 35 (G): ----- ----- ----- ----- ----- 0.418 RESID 36 (T): ----- -0.223 ----- ----- ----- -0.113 RESID 37 (C): ----- -0.323 ----- ----- ----- 0.487 RESID 38 (C): ----- -0.308 ----- ----- ----- -0.586 RESID 39 (T): ----- -0.199 ----- ----- ----- -0.877 RESID 40 (P): ----- 0.439 ----- ----- ----- ----- RESID 41 (A): ----- -0.135 ----- ----- ----- -0.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 45 Average Difference: 0.118 +/- 0.307 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: 0.490 ppm Count: 37 Average Difference: -0.000 +/- 0.497 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.558 -0.172 RESID 2 (T): H 8.287 8.287 8.034 0.253 RESID 3 (A): HA 4.548 4.548 4.798 -0.250 RESID 3 (A): H 8.466 8.466 8.488 -0.022 RESID 4 (C): HA 4.541 4.541 4.939 -0.399 RESID 4 (C): H 7.772 7.772 8.565 -0.793 RESID 5 (S): HA 4.936 4.936 5.210 -0.274 RESID 5 (S): H 7.268 7.268 8.231 -0.963 RESID 6 (C): HA 4.892 4.892 4.666 0.226 RESID 6 (C): H 8.318 8.318 8.377 -0.059 RESID 7 (G): H 9.043 9.043 8.611 0.432 RESID 8 (N): HA 4.742 4.742 4.936 -0.194 RESID 8 (N): H 8.919 8.919 8.742 0.177 RESID 9 (S): HA 4.597 4.597 4.746 -0.149 RESID 9 (S): H 7.987 7.987 7.815 0.172 RESID 10 (K): HA 4.348 4.348 5.249 -0.901 RESID 10 (K): H 8.620 8.620 8.352 0.268 RESID 11 (G): H 8.420 8.420 8.704 -0.284 RESID 12 (I): HA 4.726 4.726 4.477 0.249 RESID 12 (I): H 8.740 8.740 8.607 0.133 RESID 13 (Y): HA 4.754 4.754 4.547 0.207 RESID 13 (Y): H 8.682 8.682 8.499 0.183 RESID 14 (W): HA 4.278 4.278 4.600 -0.322 RESID 14 (W): H 9.276 9.276 9.183 0.093 RESID 15 (F): HA 3.836 3.836 4.006 -0.170 RESID 15 (F): H 7.794 7.794 8.674 -0.880 RESID 16 (Y): HA 4.244 4.244 4.151 0.093 RESID 16 (Y): H 8.599 8.599 8.662 -0.063 RESID 17 (R): HA 5.002 5.002 4.742 0.260 RESID 17 (R): H 7.355 7.355 8.238 -0.883 RESID 18 (P): HA 4.424 4.424 4.470 -0.046 RESID 19 (S): HA 4.489 4.489 4.583 -0.094 RESID 19 (S): H 7.154 7.154 7.862 -0.708 RESID 20 (C): HA 4.088 4.088 4.146 -0.058 RESID 20 (C): H 8.697 8.697 8.836 -0.139 RESID 21 (P): HA 4.349 4.349 4.456 -0.107 RESID 22 (T): HA 4.215 4.215 4.243 -0.028 RESID 22 (T): H 8.515 8.515 8.305 0.210 RESID 23 (D): HA 4.649 4.649 4.500 0.149 RESID 23 (D): H 8.576 8.576 8.283 0.293 RESID 24 (R): HA 4.379 4.379 4.366 0.013 RESID 24 (R): H 8.134 8.134 7.588 0.546 RESID 25 (G): H 8.262 8.262 8.086 0.176 RESID 26 (Y): HA 4.835 4.835 4.566 0.269 RESID 26 (Y): H 7.786 7.786 7.346 0.440 RESID 27 (T): HA 4.573 4.573 4.490 0.083 RESID 27 (T): H 9.713 9.713 8.461 1.252 RESID 28 (G): H 8.365 8.365 7.867 0.498 RESID 29 (S): HA 5.548 5.548 5.466 0.082 RESID 29 (S): H 8.085 8.085 8.180 -0.095 RESID 30 (C): HA 4.944 4.944 4.867 0.077 RESID 30 (C): H 8.745 8.745 9.200 -0.455 RESID 31 (R): HA 4.448 4.448 4.072 0.376 RESID 31 (R): H 8.694 8.694 8.761 -0.067 RESID 32 (Y): HA 4.486 4.486 4.614 -0.128 RESID 32 (Y): H 8.230 8.230 8.329 -0.099 RESID 33 (F): HA 4.038 4.038 4.140 -0.102 RESID 33 (F): H 8.581 8.581 7.730 0.851 RESID 34 (L): HA 4.523 4.523 4.463 0.060 RESID 34 (L): H 7.972 7.972 8.023 -0.051 RESID 35 (G): H 8.290 8.290 7.840 0.450 RESID 36 (T): HA 4.792 4.792 4.888 -0.096 RESID 36 (T): H 8.408 8.408 8.576 -0.168 RESID 37 (C): HA 5.070 5.070 5.418 -0.348 RESID 37 (C): H 9.382 9.382 8.919 0.463 RESID 38 (C): HA 4.626 4.626 4.886 -0.260 RESID 38 (C): H 8.664 8.664 9.212 -0.548 RESID 39 (T): HA 4.707 4.707 4.985 -0.278 RESID 39 (T): H 8.337 8.337 9.222 -0.885 RESID 40 (P): HA 4.947 4.947 4.517 0.430 RESID 41 (A): HA 4.209 4.209 4.254 -0.045 RESID 41 (A): H 7.610 7.610 7.990 -0.380 N HA C CA CB H RESID 3 (A): ----- -0.250 ----- ----- ----- -0.022 RESID 4 (C): ----- -0.399 ----- ----- ----- -0.793 RESID 5 (S): ----- -0.274 ----- ----- ----- -0.963 RESID 6 (C): ----- 0.226 ----- ----- ----- -0.059 RESID 7 (G): ----- ----- ----- ----- ----- 0.432 RESID 8 (N): ----- -0.194 ----- ----- ----- 0.177 RESID 9 (S): ----- -0.149 ----- ----- ----- 0.172 RESID 10 (K): ----- -0.901 ----- ----- ----- 0.268 RESID 11 (G): ----- ----- ----- ----- ----- -0.284 RESID 12 (I): ----- 0.249 ----- ----- ----- 0.133 RESID 13 (Y): ----- 0.207 ----- ----- ----- 0.183 RESID 14 (W): ----- -0.322 ----- ----- ----- 0.093 RESID 15 (F): ----- -0.170 ----- ----- ----- -0.880 RESID 16 (Y): ----- 0.093 ----- ----- ----- -0.063 RESID 17 (R): ----- 0.260 ----- ----- ----- -0.883 RESID 18 (P): ----- -0.046 ----- ----- ----- ----- RESID 19 (S): ----- -0.094 ----- ----- ----- -0.708 RESID 20 (C): ----- -0.058 ----- ----- ----- -0.139 RESID 21 (P): ----- -0.107 ----- ----- ----- ----- RESID 22 (T): ----- -0.028 ----- ----- ----- 0.210 RESID 23 (D): ----- 0.149 ----- ----- ----- 0.293 RESID 24 (R): ----- 0.013 ----- ----- ----- 0.546 RESID 25 (G): ----- ----- ----- ----- ----- 0.176 RESID 26 (Y): ----- 0.269 ----- ----- ----- 0.440 RESID 27 (T): ----- 0.083 ----- ----- ----- 1.252 RESID 28 (G): ----- ----- ----- ----- ----- 0.498 RESID 29 (S): ----- 0.082 ----- ----- ----- -0.095 RESID 30 (C): ----- 0.077 ----- ----- ----- -0.455 RESID 31 (R): ----- 0.376 ----- ----- ----- -0.067 RESID 32 (Y): ----- -0.128 ----- ----- ----- -0.099 RESID 33 (F): ----- -0.102 ----- ----- ----- 0.851 RESID 34 (L): ----- 0.060 ----- ----- ----- -0.051 RESID 35 (G): ----- ----- ----- ----- ----- 0.450 RESID 36 (T): ----- -0.096 ----- ----- ----- -0.168 RESID 37 (C): ----- -0.348 ----- ----- ----- 0.463 RESID 38 (C): ----- -0.260 ----- ----- ----- -0.548 RESID 39 (T): ----- -0.278 ----- ----- ----- -0.885 RESID 40 (P): ----- 0.430 ----- ----- ----- ----- RESID 41 (A): ----- -0.045 ----- ----- ----- -0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: 0.109 +/- 0.321 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: 0.500 ppm Count: 37 Average Difference: 0.018 +/- 0.507 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.497 -0.111 RESID 2 (T): H 8.287 8.287 8.148 0.139 RESID 3 (A): HA 4.548 4.548 4.909 -0.361 RESID 3 (A): H 8.466 8.466 8.350 0.116 RESID 4 (C): HA 4.541 4.541 4.953 -0.412 RESID 4 (C): H 7.772 7.772 8.701 -0.929 RESID 5 (S): HA 4.936 4.936 5.166 -0.230 RESID 5 (S): H 7.268 7.268 8.215 -0.947 RESID 6 (C): HA 4.892 4.892 4.685 0.207 RESID 6 (C): H 8.318 8.318 8.316 0.002 RESID 7 (G): H 9.043 9.043 8.621 0.422 RESID 8 (N): HA 4.742 4.742 5.013 -0.271 RESID 8 (N): H 8.919 8.919 8.579 0.340 RESID 9 (S): HA 4.597 4.597 4.748 -0.151 RESID 9 (S): H 7.987 7.987 7.805 0.182 RESID 10 (K): HA 4.348 4.348 5.274 -0.926 RESID 10 (K): H 8.620 8.620 8.286 0.334 RESID 11 (G): H 8.420 8.420 8.685 -0.265 RESID 12 (I): HA 4.726 4.726 4.465 0.261 RESID 12 (I): H 8.740 8.740 8.550 0.190 RESID 13 (Y): HA 4.754 4.754 4.607 0.147 RESID 13 (Y): H 8.682 8.682 8.479 0.203 RESID 14 (W): HA 4.278 4.278 4.662 -0.384 RESID 14 (W): H 9.276 9.276 9.282 -0.006 RESID 15 (F): HA 3.836 3.836 4.534 -0.698 RESID 15 (F): H 7.794 7.794 8.794 -1.000 RESID 16 (Y): HA 4.244 4.244 4.197 0.047 RESID 16 (Y): H 8.599 8.599 8.512 0.087 RESID 17 (R): HA 5.002 5.002 4.773 0.229 RESID 17 (R): H 7.355 7.355 8.201 -0.846 RESID 18 (P): HA 4.424 4.424 4.451 -0.027 RESID 19 (S): HA 4.489 4.489 4.590 -0.101 RESID 19 (S): H 7.154 7.154 7.696 -0.542 RESID 20 (C): HA 4.088 4.088 4.176 -0.088 RESID 20 (C): H 8.697 8.697 8.751 -0.054 RESID 21 (P): HA 4.349 4.349 4.359 -0.010 RESID 22 (T): HA 4.215 4.215 4.326 -0.111 RESID 22 (T): H 8.515 8.515 8.347 0.168 RESID 23 (D): HA 4.649 4.649 4.625 0.024 RESID 23 (D): H 8.576 8.576 8.339 0.237 RESID 24 (R): HA 4.379 4.379 4.305 0.074 RESID 24 (R): H 8.134 8.134 7.646 0.488 RESID 25 (G): H 8.262 8.262 8.229 0.033 RESID 26 (Y): HA 4.835 4.835 4.606 0.229 RESID 26 (Y): H 7.786 7.786 7.408 0.378 RESID 27 (T): HA 4.573 4.573 4.489 0.084 RESID 27 (T): H 9.713 9.713 8.475 1.238 RESID 28 (G): H 8.365 8.365 7.826 0.539 RESID 29 (S): HA 5.548 5.548 5.368 0.180 RESID 29 (S): H 8.085 8.085 8.143 -0.057 RESID 30 (C): HA 4.944 4.944 4.866 0.078 RESID 30 (C): H 8.745 8.745 9.079 -0.334 RESID 31 (R): HA 4.448 4.448 4.062 0.386 RESID 31 (R): H 8.694 8.694 8.755 -0.061 RESID 32 (Y): HA 4.486 4.486 4.623 -0.137 RESID 32 (Y): H 8.230 8.230 8.424 -0.194 RESID 33 (F): HA 4.038 4.038 4.215 -0.177 RESID 33 (F): H 8.581 8.581 7.811 0.770 RESID 34 (L): HA 4.523 4.523 4.506 0.017 RESID 34 (L): H 7.972 7.972 8.121 -0.149 RESID 35 (G): H 8.290 8.290 7.483 0.807 RESID 36 (T): HA 4.792 4.792 4.930 -0.138 RESID 36 (T): H 8.408 8.408 8.688 -0.280 RESID 37 (C): HA 5.070 5.070 5.450 -0.380 RESID 37 (C): H 9.382 9.382 8.856 0.526 RESID 38 (C): HA 4.626 4.626 4.808 -0.182 RESID 38 (C): H 8.664 8.664 9.379 -0.715 RESID 39 (T): HA 4.707 4.707 4.829 -0.122 RESID 39 (T): H 8.337 8.337 9.049 -0.712 RESID 40 (P): HA 4.947 4.947 4.486 0.461 RESID 41 (A): HA 4.209 4.209 4.217 -0.008 RESID 41 (A): H 7.610 7.610 7.926 -0.316 N HA C CA CB H RESID 3 (A): ----- -0.361 ----- ----- ----- 0.116 RESID 4 (C): ----- -0.412 ----- ----- ----- -0.929 RESID 5 (S): ----- -0.230 ----- ----- ----- -0.947 RESID 6 (C): ----- 0.207 ----- ----- ----- 0.002 RESID 7 (G): ----- ----- ----- ----- ----- 0.422 RESID 8 (N): ----- -0.271 ----- ----- ----- 0.340 RESID 9 (S): ----- -0.151 ----- ----- ----- 0.182 RESID 10 (K): ----- -0.926 ----- ----- ----- 0.334 RESID 11 (G): ----- ----- ----- ----- ----- -0.265 RESID 12 (I): ----- 0.261 ----- ----- ----- 0.190 RESID 13 (Y): ----- 0.147 ----- ----- ----- 0.203 RESID 14 (W): ----- -0.384 ----- ----- ----- -0.006 RESID 15 (F): ----- -0.698 ----- ----- ----- -1.000 RESID 16 (Y): ----- 0.047 ----- ----- ----- 0.087 RESID 17 (R): ----- 0.229 ----- ----- ----- -0.846 RESID 18 (P): ----- -0.027 ----- ----- ----- ----- RESID 19 (S): ----- -0.101 ----- ----- ----- -0.542 RESID 20 (C): ----- -0.088 ----- ----- ----- -0.054 RESID 21 (P): ----- -0.010 ----- ----- ----- ----- RESID 22 (T): ----- -0.111 ----- ----- ----- 0.168 RESID 23 (D): ----- 0.024 ----- ----- ----- 0.237 RESID 24 (R): ----- 0.074 ----- ----- ----- 0.488 RESID 25 (G): ----- ----- ----- ----- ----- 0.033 RESID 26 (Y): ----- 0.229 ----- ----- ----- 0.378 RESID 27 (T): ----- 0.084 ----- ----- ----- 1.238 RESID 28 (G): ----- ----- ----- ----- ----- 0.539 RESID 29 (S): ----- 0.180 ----- ----- ----- -0.057 RESID 30 (C): ----- 0.078 ----- ----- ----- -0.334 RESID 31 (R): ----- 0.386 ----- ----- ----- -0.061 RESID 32 (Y): ----- -0.137 ----- ----- ----- -0.194 RESID 33 (F): ----- -0.177 ----- ----- ----- 0.770 RESID 34 (L): ----- 0.017 ----- ----- ----- -0.149 RESID 35 (G): ----- ----- ----- ----- ----- 0.807 RESID 36 (T): ----- -0.138 ----- ----- ----- -0.280 RESID 37 (C): ----- -0.380 ----- ----- ----- 0.526 RESID 38 (C): ----- -0.182 ----- ----- ----- -0.715 RESID 39 (T): ----- -0.122 ----- ----- ----- -0.712 RESID 40 (P): ----- 0.461 ----- ----- ----- ----- RESID 41 (A): ----- -0.008 ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 45 Average Difference: 0.103 +/- 0.325 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: 0.509 ppm Count: 37 Average Difference: 0.006 +/- 0.516 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.474 -0.088 RESID 2 (T): H 8.287 8.287 7.571 0.716 RESID 3 (A): HA 4.548 4.548 4.846 -0.298 RESID 3 (A): H 8.466 8.466 8.286 0.180 RESID 4 (C): HA 4.541 4.541 4.955 -0.414 RESID 4 (C): H 7.772 7.772 8.382 -0.610 RESID 5 (S): HA 4.936 4.936 5.140 -0.204 RESID 5 (S): H 7.268 7.268 8.328 -1.060 RESID 6 (C): HA 4.892 4.892 4.659 0.233 RESID 6 (C): H 8.318 8.318 8.381 -0.063 RESID 7 (G): H 9.043 9.043 8.582 0.461 RESID 8 (N): HA 4.742 4.742 4.935 -0.193 RESID 8 (N): H 8.919 8.919 8.660 0.259 RESID 9 (S): HA 4.597 4.597 4.680 -0.083 RESID 9 (S): H 7.987 7.987 7.697 0.290 RESID 10 (K): HA 4.348 4.348 5.271 -0.922 RESID 10 (K): H 8.620 8.620 8.301 0.319 RESID 11 (G): H 8.420 8.420 8.678 -0.258 RESID 12 (I): HA 4.726 4.726 4.470 0.256 RESID 12 (I): H 8.740 8.740 8.536 0.204 RESID 13 (Y): HA 4.754 4.754 4.559 0.195 RESID 13 (Y): H 8.682 8.682 8.418 0.264 RESID 14 (W): HA 4.278 4.278 4.612 -0.334 RESID 14 (W): H 9.276 9.276 9.233 0.043 RESID 15 (F): HA 3.836 3.836 4.104 -0.268 RESID 15 (F): H 7.794 7.794 8.607 -0.813 RESID 16 (Y): HA 4.244 4.244 4.270 -0.026 RESID 16 (Y): H 8.599 8.599 8.382 0.217 RESID 17 (R): HA 5.002 5.002 4.741 0.261 RESID 17 (R): H 7.355 7.355 8.211 -0.856 RESID 18 (P): HA 4.424 4.424 4.449 -0.025 RESID 19 (S): HA 4.489 4.489 4.554 -0.065 RESID 19 (S): H 7.154 7.154 7.786 -0.632 RESID 20 (C): HA 4.088 4.088 4.150 -0.062 RESID 20 (C): H 8.697 8.697 8.727 -0.030 RESID 21 (P): HA 4.349 4.349 4.468 -0.119 RESID 22 (T): HA 4.215 4.215 4.192 0.023 RESID 22 (T): H 8.515 8.515 8.236 0.279 RESID 23 (D): HA 4.649 4.649 4.591 0.058 RESID 23 (D): H 8.576 8.576 8.138 0.438 RESID 24 (R): HA 4.379 4.379 4.286 0.093 RESID 24 (R): H 8.134 8.134 7.717 0.417 RESID 25 (G): H 8.262 8.262 8.210 0.052 RESID 26 (Y): HA 4.835 4.835 4.607 0.228 RESID 26 (Y): H 7.786 7.786 7.534 0.252 RESID 27 (T): HA 4.573 4.573 4.484 0.089 RESID 27 (T): H 9.713 9.713 8.594 1.119 RESID 28 (G): H 8.365 8.365 7.659 0.706 RESID 29 (S): HA 5.548 5.548 5.456 0.092 RESID 29 (S): H 8.085 8.085 8.344 -0.259 RESID 30 (C): HA 4.944 4.944 4.781 0.163 RESID 30 (C): H 8.745 8.745 9.017 -0.272 RESID 31 (R): HA 4.448 4.448 4.117 0.331 RESID 31 (R): H 8.694 8.694 8.780 -0.086 RESID 32 (Y): HA 4.486 4.486 4.608 -0.122 RESID 32 (Y): H 8.230 8.230 8.268 -0.038 RESID 33 (F): HA 4.038 4.038 4.079 -0.041 RESID 33 (F): H 8.581 8.581 8.071 0.510 RESID 34 (L): HA 4.523 4.523 4.387 0.136 RESID 34 (L): H 7.972 7.972 8.334 -0.362 RESID 35 (G): H 8.290 8.290 7.785 0.505 RESID 36 (T): HA 4.792 4.792 4.993 -0.201 RESID 36 (T): H 8.408 8.408 8.533 -0.125 RESID 37 (C): HA 5.070 5.070 5.390 -0.320 RESID 37 (C): H 9.382 9.382 8.749 0.633 RESID 38 (C): HA 4.626 4.626 4.741 -0.115 RESID 38 (C): H 8.664 8.664 9.206 -0.542 RESID 39 (T): HA 4.707 4.707 4.959 -0.252 RESID 39 (T): H 8.337 8.337 9.175 -0.838 RESID 40 (P): HA 4.947 4.947 4.524 0.423 RESID 41 (A): HA 4.209 4.209 4.291 -0.082 RESID 41 (A): H 7.610 7.610 8.050 -0.440 N HA C CA CB H RESID 3 (A): ----- -0.298 ----- ----- ----- 0.180 RESID 4 (C): ----- -0.414 ----- ----- ----- -0.610 RESID 5 (S): ----- -0.204 ----- ----- ----- -1.060 RESID 6 (C): ----- 0.233 ----- ----- ----- -0.063 RESID 7 (G): ----- ----- ----- ----- ----- 0.461 RESID 8 (N): ----- -0.193 ----- ----- ----- 0.259 RESID 9 (S): ----- -0.083 ----- ----- ----- 0.290 RESID 10 (K): ----- -0.922 ----- ----- ----- 0.319 RESID 11 (G): ----- ----- ----- ----- ----- -0.258 RESID 12 (I): ----- 0.256 ----- ----- ----- 0.204 RESID 13 (Y): ----- 0.195 ----- ----- ----- 0.264 RESID 14 (W): ----- -0.334 ----- ----- ----- 0.043 RESID 15 (F): ----- -0.268 ----- ----- ----- -0.813 RESID 16 (Y): ----- -0.026 ----- ----- ----- 0.217 RESID 17 (R): ----- 0.261 ----- ----- ----- -0.856 RESID 18 (P): ----- -0.025 ----- ----- ----- ----- RESID 19 (S): ----- -0.065 ----- ----- ----- -0.632 RESID 20 (C): ----- -0.062 ----- ----- ----- -0.030 RESID 21 (P): ----- -0.119 ----- ----- ----- ----- RESID 22 (T): ----- 0.023 ----- ----- ----- 0.279 RESID 23 (D): ----- 0.058 ----- ----- ----- 0.438 RESID 24 (R): ----- 0.093 ----- ----- ----- 0.417 RESID 25 (G): ----- ----- ----- ----- ----- 0.052 RESID 26 (Y): ----- 0.228 ----- ----- ----- 0.252 RESID 27 (T): ----- 0.089 ----- ----- ----- 1.119 RESID 28 (G): ----- ----- ----- ----- ----- 0.706 RESID 29 (S): ----- 0.092 ----- ----- ----- -0.259 RESID 30 (C): ----- 0.163 ----- ----- ----- -0.272 RESID 31 (R): ----- 0.331 ----- ----- ----- -0.086 RESID 32 (Y): ----- -0.122 ----- ----- ----- -0.038 RESID 33 (F): ----- -0.041 ----- ----- ----- 0.510 RESID 34 (L): ----- 0.136 ----- ----- ----- -0.362 RESID 35 (G): ----- ----- ----- ----- ----- 0.505 RESID 36 (T): ----- -0.201 ----- ----- ----- -0.125 RESID 37 (C): ----- -0.320 ----- ----- ----- 0.633 RESID 38 (C): ----- -0.115 ----- ----- ----- -0.542 RESID 39 (T): ----- -0.252 ----- ----- ----- -0.838 RESID 40 (P): ----- 0.423 ----- ----- ----- ----- RESID 41 (A): ----- -0.082 ----- ----- ----- -0.440 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 45 Average Difference: 0.100 +/- 0.316 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: 0.499 ppm Count: 37 Average Difference: -0.016 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.610 -0.224 RESID 2 (T): H 8.287 8.287 7.710 0.577 RESID 3 (A): HA 4.548 4.548 4.813 -0.265 RESID 3 (A): H 8.466 8.466 8.514 -0.048 RESID 4 (C): HA 4.541 4.541 4.941 -0.400 RESID 4 (C): H 7.772 7.772 8.713 -0.941 RESID 5 (S): HA 4.936 4.936 5.321 -0.385 RESID 5 (S): H 7.268 7.268 8.241 -0.973 RESID 6 (C): HA 4.892 4.892 4.708 0.184 RESID 6 (C): H 8.318 8.318 8.344 -0.026 RESID 7 (G): H 9.043 9.043 8.622 0.421 RESID 8 (N): HA 4.742 4.742 4.877 -0.135 RESID 8 (N): H 8.919 8.919 8.708 0.211 RESID 9 (S): HA 4.597 4.597 4.660 -0.063 RESID 9 (S): H 7.987 7.987 7.842 0.145 RESID 10 (K): HA 4.348 4.348 5.209 -0.861 RESID 10 (K): H 8.620 8.620 8.338 0.282 RESID 11 (G): H 8.420 8.420 8.806 -0.386 RESID 12 (I): HA 4.726 4.726 4.455 0.271 RESID 12 (I): H 8.740 8.740 8.593 0.147 RESID 13 (Y): HA 4.754 4.754 4.604 0.150 RESID 13 (Y): H 8.682 8.682 8.353 0.329 RESID 14 (W): HA 4.278 4.278 4.619 -0.341 RESID 14 (W): H 9.276 9.276 9.224 0.052 RESID 15 (F): HA 3.836 3.836 4.220 -0.384 RESID 15 (F): H 7.794 7.794 8.744 -0.950 RESID 16 (Y): HA 4.244 4.244 4.144 0.100 RESID 16 (Y): H 8.599 8.599 8.832 -0.233 RESID 17 (R): HA 5.002 5.002 4.760 0.242 RESID 17 (R): H 7.355 7.355 8.234 -0.879 RESID 18 (P): HA 4.424 4.424 4.442 -0.018 RESID 19 (S): HA 4.489 4.489 4.568 -0.079 RESID 19 (S): H 7.154 7.154 7.755 -0.601 RESID 20 (C): HA 4.088 4.088 4.080 0.008 RESID 20 (C): H 8.697 8.697 8.574 0.123 RESID 21 (P): HA 4.349 4.349 4.444 -0.095 RESID 22 (T): HA 4.215 4.215 4.184 0.031 RESID 22 (T): H 8.515 8.515 8.190 0.325 RESID 23 (D): HA 4.649 4.649 4.607 0.042 RESID 23 (D): H 8.576 8.576 8.512 0.064 RESID 24 (R): HA 4.379 4.379 4.261 0.118 RESID 24 (R): H 8.134 8.134 7.632 0.502 RESID 25 (G): H 8.262 8.262 8.183 0.079 RESID 26 (Y): HA 4.835 4.835 4.602 0.233 RESID 26 (Y): H 7.786 7.786 7.383 0.403 RESID 27 (T): HA 4.573 4.573 4.521 0.052 RESID 27 (T): H 9.713 9.713 8.445 1.268 RESID 28 (G): H 8.365 8.365 7.751 0.614 RESID 29 (S): HA 5.548 5.548 5.503 0.045 RESID 29 (S): H 8.085 8.085 8.193 -0.108 RESID 30 (C): HA 4.944 4.944 4.775 0.169 RESID 30 (C): H 8.745 8.745 9.026 -0.281 RESID 31 (R): HA 4.448 4.448 4.126 0.322 RESID 31 (R): H 8.694 8.694 8.792 -0.098 RESID 32 (Y): HA 4.486 4.486 4.618 -0.132 RESID 32 (Y): H 8.230 8.230 8.290 -0.060 RESID 33 (F): HA 4.038 4.038 4.082 -0.044 RESID 33 (F): H 8.581 8.581 8.036 0.545 RESID 34 (L): HA 4.523 4.523 4.278 0.245 RESID 34 (L): H 7.972 7.972 8.311 -0.339 RESID 35 (G): H 8.290 8.290 7.757 0.533 RESID 36 (T): HA 4.792 4.792 4.940 -0.148 RESID 36 (T): H 8.408 8.408 8.555 -0.147 RESID 37 (C): HA 5.070 5.070 5.445 -0.375 RESID 37 (C): H 9.382 9.382 8.759 0.623 RESID 38 (C): HA 4.626 4.626 4.680 -0.054 RESID 38 (C): H 8.664 8.664 9.221 -0.557 RESID 39 (T): HA 4.707 4.707 4.971 -0.264 RESID 39 (T): H 8.337 8.337 9.148 -0.811 RESID 40 (P): HA 4.947 4.947 4.525 0.422 RESID 41 (A): HA 4.209 4.209 4.282 -0.073 RESID 41 (A): H 7.610 7.610 7.977 -0.367 N HA C CA CB H RESID 3 (A): ----- -0.265 ----- ----- ----- -0.048 RESID 4 (C): ----- -0.400 ----- ----- ----- -0.941 RESID 5 (S): ----- -0.385 ----- ----- ----- -0.973 RESID 6 (C): ----- 0.184 ----- ----- ----- -0.026 RESID 7 (G): ----- ----- ----- ----- ----- 0.421 RESID 8 (N): ----- -0.135 ----- ----- ----- 0.211 RESID 9 (S): ----- -0.063 ----- ----- ----- 0.145 RESID 10 (K): ----- -0.861 ----- ----- ----- 0.282 RESID 11 (G): ----- ----- ----- ----- ----- -0.386 RESID 12 (I): ----- 0.271 ----- ----- ----- 0.147 RESID 13 (Y): ----- 0.150 ----- ----- ----- 0.329 RESID 14 (W): ----- -0.341 ----- ----- ----- 0.052 RESID 15 (F): ----- -0.384 ----- ----- ----- -0.950 RESID 16 (Y): ----- 0.100 ----- ----- ----- -0.233 RESID 17 (R): ----- 0.242 ----- ----- ----- -0.879 RESID 18 (P): ----- -0.018 ----- ----- ----- ----- RESID 19 (S): ----- -0.079 ----- ----- ----- -0.601 RESID 20 (C): ----- 0.008 ----- ----- ----- 0.123 RESID 21 (P): ----- -0.095 ----- ----- ----- ----- RESID 22 (T): ----- 0.031 ----- ----- ----- 0.325 RESID 23 (D): ----- 0.042 ----- ----- ----- 0.064 RESID 24 (R): ----- 0.118 ----- ----- ----- 0.502 RESID 25 (G): ----- ----- ----- ----- ----- 0.079 RESID 26 (Y): ----- 0.233 ----- ----- ----- 0.403 RESID 27 (T): ----- 0.052 ----- ----- ----- 1.268 RESID 28 (G): ----- ----- ----- ----- ----- 0.614 RESID 29 (S): ----- 0.045 ----- ----- ----- -0.108 RESID 30 (C): ----- 0.169 ----- ----- ----- -0.281 RESID 31 (R): ----- 0.322 ----- ----- ----- -0.098 RESID 32 (Y): ----- -0.132 ----- ----- ----- -0.060 RESID 33 (F): ----- -0.044 ----- ----- ----- 0.545 RESID 34 (L): ----- 0.245 ----- ----- ----- -0.339 RESID 35 (G): ----- ----- ----- ----- ----- 0.533 RESID 36 (T): ----- -0.148 ----- ----- ----- -0.147 RESID 37 (C): ----- -0.375 ----- ----- ----- 0.623 RESID 38 (C): ----- -0.054 ----- ----- ----- -0.557 RESID 39 (T): ----- -0.264 ----- ----- ----- -0.811 RESID 40 (P): ----- 0.422 ----- ----- ----- ----- RESID 41 (A): ----- -0.073 ----- ----- ----- -0.367 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 45 Average Difference: 0.107 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 37 Average Difference: 0.015 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.482 -0.096 RESID 2 (T): H 8.287 8.287 8.276 0.011 RESID 3 (A): HA 4.548 4.548 4.810 -0.262 RESID 3 (A): H 8.466 8.466 8.341 0.125 RESID 4 (C): HA 4.541 4.541 5.000 -0.459 RESID 4 (C): H 7.772 7.772 8.790 -1.018 RESID 5 (S): HA 4.936 4.936 5.162 -0.226 RESID 5 (S): H 7.268 7.268 8.280 -1.012 RESID 6 (C): HA 4.892 4.892 4.614 0.278 RESID 6 (C): H 8.318 8.318 8.577 -0.259 RESID 7 (G): H 9.043 9.043 8.174 0.869 RESID 8 (N): HA 4.742 4.742 5.008 -0.266 RESID 8 (N): H 8.919 8.919 8.176 0.743 RESID 9 (S): HA 4.597 4.597 4.769 -0.172 RESID 9 (S): H 7.987 7.987 7.796 0.191 RESID 10 (K): HA 4.348 4.348 5.102 -0.754 RESID 10 (K): H 8.620 8.620 8.304 0.316 RESID 11 (G): H 8.420 8.420 8.817 -0.397 RESID 12 (I): HA 4.726 4.726 4.397 0.329 RESID 12 (I): H 8.740 8.740 8.719 0.021 RESID 13 (Y): HA 4.754 4.754 4.671 0.083 RESID 13 (Y): H 8.682 8.682 8.304 0.378 RESID 14 (W): HA 4.278 4.278 4.596 -0.318 RESID 14 (W): H 9.276 9.276 9.182 0.094 RESID 15 (F): HA 3.836 3.836 4.178 -0.342 RESID 15 (F): H 7.794 7.794 8.702 -0.908 RESID 16 (Y): HA 4.244 4.244 4.158 0.086 RESID 16 (Y): H 8.599 8.599 8.829 -0.230 RESID 17 (R): HA 5.002 5.002 4.745 0.257 RESID 17 (R): H 7.355 7.355 8.155 -0.800 RESID 18 (P): HA 4.424 4.424 4.447 -0.023 RESID 19 (S): HA 4.489 4.489 4.645 -0.156 RESID 19 (S): H 7.154 7.154 7.669 -0.515 RESID 20 (C): HA 4.088 4.088 4.116 -0.028 RESID 20 (C): H 8.697 8.697 8.660 0.037 RESID 21 (P): HA 4.349 4.349 4.328 0.021 RESID 22 (T): HA 4.215 4.215 4.355 -0.140 RESID 22 (T): H 8.515 8.515 8.050 0.465 RESID 23 (D): HA 4.649 4.649 4.635 0.014 RESID 23 (D): H 8.576 8.576 8.463 0.113 RESID 24 (R): HA 4.379 4.379 4.295 0.084 RESID 24 (R): H 8.134 8.134 7.653 0.481 RESID 25 (G): H 8.262 8.262 8.249 0.013 RESID 26 (Y): HA 4.835 4.835 4.704 0.132 RESID 26 (Y): H 7.786 7.786 7.440 0.346 RESID 27 (T): HA 4.573 4.573 4.598 -0.025 RESID 27 (T): H 9.713 9.713 8.969 0.744 RESID 28 (G): H 8.365 8.365 7.788 0.577 RESID 29 (S): HA 5.548 5.548 5.554 -0.006 RESID 29 (S): H 8.085 8.085 8.299 -0.214 RESID 30 (C): HA 4.944 4.944 4.759 0.185 RESID 30 (C): H 8.745 8.745 9.092 -0.347 RESID 31 (R): HA 4.448 4.448 4.136 0.312 RESID 31 (R): H 8.694 8.694 8.776 -0.082 RESID 32 (Y): HA 4.486 4.486 4.611 -0.125 RESID 32 (Y): H 8.230 8.230 8.355 -0.125 RESID 33 (F): HA 4.038 4.038 4.011 0.027 RESID 33 (F): H 8.581 8.581 7.793 0.788 RESID 34 (L): HA 4.523 4.523 4.353 0.170 RESID 34 (L): H 7.972 7.972 7.987 -0.015 RESID 35 (G): H 8.290 8.290 7.917 0.373 RESID 36 (T): HA 4.792 4.792 5.030 -0.238 RESID 36 (T): H 8.408 8.408 8.518 -0.110 RESID 37 (C): HA 5.070 5.070 5.464 -0.394 RESID 37 (C): H 9.382 9.382 8.752 0.630 RESID 38 (C): HA 4.626 4.626 5.097 -0.471 RESID 38 (C): H 8.664 8.664 9.252 -0.588 RESID 39 (T): HA 4.707 4.707 4.902 -0.195 RESID 39 (T): H 8.337 8.337 9.201 -0.864 RESID 40 (P): HA 4.947 4.947 4.534 0.413 RESID 41 (A): HA 4.209 4.209 4.347 -0.138 RESID 41 (A): H 7.610 7.610 7.995 -0.385 N HA C CA CB H RESID 3 (A): ----- -0.262 ----- ----- ----- 0.125 RESID 4 (C): ----- -0.459 ----- ----- ----- -1.018 RESID 5 (S): ----- -0.226 ----- ----- ----- -1.012 RESID 6 (C): ----- 0.278 ----- ----- ----- -0.259 RESID 7 (G): ----- ----- ----- ----- ----- 0.869 RESID 8 (N): ----- -0.266 ----- ----- ----- 0.743 RESID 9 (S): ----- -0.172 ----- ----- ----- 0.191 RESID 10 (K): ----- -0.754 ----- ----- ----- 0.316 RESID 11 (G): ----- ----- ----- ----- ----- -0.397 RESID 12 (I): ----- 0.329 ----- ----- ----- 0.021 RESID 13 (Y): ----- 0.083 ----- ----- ----- 0.378 RESID 14 (W): ----- -0.318 ----- ----- ----- 0.094 RESID 15 (F): ----- -0.342 ----- ----- ----- -0.908 RESID 16 (Y): ----- 0.086 ----- ----- ----- -0.230 RESID 17 (R): ----- 0.257 ----- ----- ----- -0.800 RESID 18 (P): ----- -0.023 ----- ----- ----- ----- RESID 19 (S): ----- -0.156 ----- ----- ----- -0.515 RESID 20 (C): ----- -0.028 ----- ----- ----- 0.037 RESID 21 (P): ----- 0.021 ----- ----- ----- ----- RESID 22 (T): ----- -0.140 ----- ----- ----- 0.465 RESID 23 (D): ----- 0.014 ----- ----- ----- 0.113 RESID 24 (R): ----- 0.084 ----- ----- ----- 0.481 RESID 25 (G): ----- ----- ----- ----- ----- 0.013 RESID 26 (Y): ----- 0.132 ----- ----- ----- 0.346 RESID 27 (T): ----- -0.025 ----- ----- ----- 0.744 RESID 28 (G): ----- ----- ----- ----- ----- 0.577 RESID 29 (S): ----- -0.006 ----- ----- ----- -0.214 RESID 30 (C): ----- 0.185 ----- ----- ----- -0.347 RESID 31 (R): ----- 0.312 ----- ----- ----- -0.082 RESID 32 (Y): ----- -0.125 ----- ----- ----- -0.125 RESID 33 (F): ----- 0.027 ----- ----- ----- 0.788 RESID 34 (L): ----- 0.170 ----- ----- ----- -0.015 RESID 35 (G): ----- ----- ----- ----- ----- 0.373 RESID 36 (T): ----- -0.238 ----- ----- ----- -0.110 RESID 37 (C): ----- -0.394 ----- ----- ----- 0.630 RESID 38 (C): ----- -0.471 ----- ----- ----- -0.588 RESID 39 (T): ----- -0.195 ----- ----- ----- -0.864 RESID 40 (P): ----- 0.413 ----- ----- ----- ----- RESID 41 (A): ----- -0.138 ----- ----- ----- -0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 45 Average Difference: 0.122 +/- 0.317 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: 0.513 ppm Count: 37 Average Difference: 0.015 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.553 -0.167 RESID 2 (T): H 8.287 8.287 8.053 0.234 RESID 3 (A): HA 4.548 4.548 4.791 -0.243 RESID 3 (A): H 8.466 8.466 8.484 -0.018 RESID 4 (C): HA 4.541 4.541 4.925 -0.384 RESID 4 (C): H 7.772 7.772 8.656 -0.884 RESID 5 (S): HA 4.936 4.936 5.303 -0.366 RESID 5 (S): H 7.268 7.268 8.217 -0.949 RESID 6 (C): HA 4.892 4.892 4.691 0.201 RESID 6 (C): H 8.318 8.318 8.382 -0.064 RESID 7 (G): H 9.043 9.043 8.584 0.459 RESID 8 (N): HA 4.742 4.742 4.987 -0.245 RESID 8 (N): H 8.919 8.919 8.499 0.420 RESID 9 (S): HA 4.597 4.597 4.756 -0.159 RESID 9 (S): H 7.987 7.987 7.839 0.148 RESID 10 (K): HA 4.348 4.348 5.202 -0.854 RESID 10 (K): H 8.620 8.620 8.363 0.257 RESID 11 (G): H 8.420 8.420 8.692 -0.272 RESID 12 (I): HA 4.726 4.726 4.464 0.262 RESID 12 (I): H 8.740 8.740 8.612 0.128 RESID 13 (Y): HA 4.754 4.754 4.591 0.163 RESID 13 (Y): H 8.682 8.682 8.418 0.264 RESID 14 (W): HA 4.278 4.278 4.652 -0.374 RESID 14 (W): H 9.276 9.276 9.204 0.072 RESID 15 (F): HA 3.836 3.836 4.512 -0.676 RESID 15 (F): H 7.794 7.794 8.767 -0.973 RESID 16 (Y): HA 4.244 4.244 4.190 0.054 RESID 16 (Y): H 8.599 8.599 8.469 0.130 RESID 17 (R): HA 5.002 5.002 4.743 0.259 RESID 17 (R): H 7.355 7.355 8.227 -0.872 RESID 18 (P): HA 4.424 4.424 4.455 -0.031 RESID 19 (S): HA 4.489 4.489 4.530 -0.041 RESID 19 (S): H 7.154 7.154 7.735 -0.581 RESID 20 (C): HA 4.088 4.088 4.165 -0.077 RESID 20 (C): H 8.697 8.697 8.656 0.041 RESID 21 (P): HA 4.349 4.349 4.418 -0.069 RESID 22 (T): HA 4.215 4.215 4.230 -0.015 RESID 22 (T): H 8.515 8.515 8.310 0.205 RESID 23 (D): HA 4.649 4.649 4.579 0.070 RESID 23 (D): H 8.576 8.576 8.454 0.122 RESID 24 (R): HA 4.379 4.379 4.263 0.116 RESID 24 (R): H 8.134 8.134 7.698 0.436 RESID 25 (G): H 8.262 8.262 8.208 0.054 RESID 26 (Y): HA 4.835 4.835 4.595 0.240 RESID 26 (Y): H 7.786 7.786 7.423 0.363 RESID 27 (T): HA 4.573 4.573 4.470 0.103 RESID 27 (T): H 9.713 9.713 8.342 1.371 RESID 28 (G): H 8.365 8.365 7.772 0.593 RESID 29 (S): HA 5.548 5.548 5.422 0.126 RESID 29 (S): H 8.085 8.085 8.160 -0.075 RESID 30 (C): HA 4.944 4.944 4.856 0.088 RESID 30 (C): H 8.745 8.745 9.110 -0.365 RESID 31 (R): HA 4.448 4.448 4.059 0.389 RESID 31 (R): H 8.694 8.694 8.743 -0.049 RESID 32 (Y): HA 4.486 4.486 4.630 -0.144 RESID 32 (Y): H 8.230 8.230 8.409 -0.179 RESID 33 (F): HA 4.038 4.038 4.202 -0.164 RESID 33 (F): H 8.581 8.581 7.847 0.734 RESID 34 (L): HA 4.523 4.523 4.492 0.031 RESID 34 (L): H 7.972 7.972 8.161 -0.189 RESID 35 (G): H 8.290 8.290 7.526 0.764 RESID 36 (T): HA 4.792 4.792 5.001 -0.209 RESID 36 (T): H 8.408 8.408 8.675 -0.267 RESID 37 (C): HA 5.070 5.070 5.377 -0.307 RESID 37 (C): H 9.382 9.382 8.903 0.479 RESID 38 (C): HA 4.626 4.626 4.804 -0.178 RESID 38 (C): H 8.664 8.664 9.226 -0.562 RESID 39 (T): HA 4.707 4.707 4.979 -0.272 RESID 39 (T): H 8.337 8.337 9.169 -0.832 RESID 40 (P): HA 4.947 4.947 4.517 0.430 RESID 41 (A): HA 4.209 4.209 4.275 -0.066 RESID 41 (A): H 7.610 7.610 7.901 -0.291 N HA C CA CB H RESID 3 (A): ----- -0.243 ----- ----- ----- -0.018 RESID 4 (C): ----- -0.384 ----- ----- ----- -0.884 RESID 5 (S): ----- -0.366 ----- ----- ----- -0.949 RESID 6 (C): ----- 0.201 ----- ----- ----- -0.064 RESID 7 (G): ----- ----- ----- ----- ----- 0.459 RESID 8 (N): ----- -0.245 ----- ----- ----- 0.420 RESID 9 (S): ----- -0.159 ----- ----- ----- 0.148 RESID 10 (K): ----- -0.854 ----- ----- ----- 0.257 RESID 11 (G): ----- ----- ----- ----- ----- -0.272 RESID 12 (I): ----- 0.262 ----- ----- ----- 0.128 RESID 13 (Y): ----- 0.163 ----- ----- ----- 0.264 RESID 14 (W): ----- -0.374 ----- ----- ----- 0.072 RESID 15 (F): ----- -0.676 ----- ----- ----- -0.973 RESID 16 (Y): ----- 0.054 ----- ----- ----- 0.130 RESID 17 (R): ----- 0.259 ----- ----- ----- -0.872 RESID 18 (P): ----- -0.031 ----- ----- ----- ----- RESID 19 (S): ----- -0.041 ----- ----- ----- -0.581 RESID 20 (C): ----- -0.077 ----- ----- ----- 0.041 RESID 21 (P): ----- -0.069 ----- ----- ----- ----- RESID 22 (T): ----- -0.015 ----- ----- ----- 0.205 RESID 23 (D): ----- 0.070 ----- ----- ----- 0.122 RESID 24 (R): ----- 0.116 ----- ----- ----- 0.436 RESID 25 (G): ----- ----- ----- ----- ----- 0.054 RESID 26 (Y): ----- 0.240 ----- ----- ----- 0.363 RESID 27 (T): ----- 0.103 ----- ----- ----- 1.371 RESID 28 (G): ----- ----- ----- ----- ----- 0.593 RESID 29 (S): ----- 0.126 ----- ----- ----- -0.075 RESID 30 (C): ----- 0.088 ----- ----- ----- -0.365 RESID 31 (R): ----- 0.389 ----- ----- ----- -0.049 RESID 32 (Y): ----- -0.144 ----- ----- ----- -0.179 RESID 33 (F): ----- -0.164 ----- ----- ----- 0.734 RESID 34 (L): ----- 0.031 ----- ----- ----- -0.189 RESID 35 (G): ----- ----- ----- ----- ----- 0.764 RESID 36 (T): ----- -0.209 ----- ----- ----- -0.267 RESID 37 (C): ----- -0.307 ----- ----- ----- 0.479 RESID 38 (C): ----- -0.178 ----- ----- ----- -0.562 RESID 39 (T): ----- -0.272 ----- ----- ----- -0.832 RESID 40 (P): ----- 0.430 ----- ----- ----- ----- RESID 41 (A): ----- -0.066 ----- ----- ----- -0.291 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 45 Average Difference: 0.111 +/- 0.333 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: 0.514 ppm Count: 37 Average Difference: 0.004 +/- 0.521 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.470 -0.084 RESID 2 (T): H 8.287 8.287 7.990 0.297 RESID 3 (A): HA 4.548 4.548 4.819 -0.271 RESID 3 (A): H 8.466 8.466 8.459 0.007 RESID 4 (C): HA 4.541 4.541 4.937 -0.396 RESID 4 (C): H 7.772 7.772 8.562 -0.790 RESID 5 (S): HA 4.936 4.936 5.291 -0.355 RESID 5 (S): H 7.268 7.268 8.210 -0.942 RESID 6 (C): HA 4.892 4.892 4.727 0.165 RESID 6 (C): H 8.318 8.318 8.340 -0.022 RESID 7 (G): H 9.043 9.043 8.552 0.491 RESID 8 (N): HA 4.742 4.742 4.983 -0.241 RESID 8 (N): H 8.919 8.919 8.616 0.303 RESID 9 (S): HA 4.597 4.597 4.773 -0.176 RESID 9 (S): H 7.987 7.987 7.828 0.159 RESID 10 (K): HA 4.348 4.348 5.231 -0.883 RESID 10 (K): H 8.620 8.620 8.300 0.320 RESID 11 (G): H 8.420 8.420 8.730 -0.310 RESID 12 (I): HA 4.726 4.726 4.439 0.287 RESID 12 (I): H 8.740 8.740 8.502 0.238 RESID 13 (Y): HA 4.754 4.754 4.545 0.209 RESID 13 (Y): H 8.682 8.682 8.518 0.164 RESID 14 (W): HA 4.278 4.278 4.598 -0.320 RESID 14 (W): H 9.276 9.276 9.182 0.094 RESID 15 (F): HA 3.836 3.836 3.999 -0.163 RESID 15 (F): H 7.794 7.794 8.778 -0.984 RESID 16 (Y): HA 4.244 4.244 4.254 -0.010 RESID 16 (Y): H 8.599 8.599 8.486 0.113 RESID 17 (R): HA 5.002 5.002 4.745 0.257 RESID 17 (R): H 7.355 7.355 8.206 -0.851 RESID 18 (P): HA 4.424 4.424 4.480 -0.056 RESID 19 (S): HA 4.489 4.489 4.543 -0.054 RESID 19 (S): H 7.154 7.154 7.740 -0.586 RESID 20 (C): HA 4.088 4.088 4.200 -0.112 RESID 20 (C): H 8.697 8.697 8.680 0.017 RESID 21 (P): HA 4.349 4.349 4.431 -0.082 RESID 22 (T): HA 4.215 4.215 4.285 -0.070 RESID 22 (T): H 8.515 8.515 8.059 0.457 RESID 23 (D): HA 4.649 4.649 4.590 0.059 RESID 23 (D): H 8.576 8.576 8.559 0.017 RESID 24 (R): HA 4.379 4.379 4.291 0.088 RESID 24 (R): H 8.134 8.134 7.569 0.565 RESID 25 (G): H 8.262 8.262 8.233 0.029 RESID 26 (Y): HA 4.835 4.835 4.658 0.177 RESID 26 (Y): H 7.786 7.786 7.364 0.422 RESID 27 (T): HA 4.573 4.573 4.485 0.088 RESID 27 (T): H 9.713 9.713 8.525 1.188 RESID 28 (G): H 8.365 8.365 7.771 0.594 RESID 29 (S): HA 5.548 5.548 5.604 -0.056 RESID 29 (S): H 8.085 8.085 8.239 -0.154 RESID 30 (C): HA 4.944 4.944 4.768 0.176 RESID 30 (C): H 8.745 8.745 9.126 -0.381 RESID 31 (R): HA 4.448 4.448 4.132 0.316 RESID 31 (R): H 8.694 8.694 8.815 -0.121 RESID 32 (Y): HA 4.486 4.486 4.617 -0.131 RESID 32 (Y): H 8.230 8.230 8.333 -0.103 RESID 33 (F): HA 4.038 4.038 4.104 -0.066 RESID 33 (F): H 8.581 8.581 8.103 0.478 RESID 34 (L): HA 4.523 4.523 4.430 0.093 RESID 34 (L): H 7.972 7.972 8.327 -0.355 RESID 35 (G): H 8.290 8.290 7.750 0.540 RESID 36 (T): HA 4.792 4.792 4.938 -0.146 RESID 36 (T): H 8.408 8.408 8.518 -0.110 RESID 37 (C): HA 5.070 5.070 5.440 -0.370 RESID 37 (C): H 9.382 9.382 8.778 0.604 RESID 38 (C): HA 4.626 4.626 4.814 -0.188 RESID 38 (C): H 8.664 8.664 9.209 -0.545 RESID 39 (T): HA 4.707 4.707 4.953 -0.246 RESID 39 (T): H 8.337 8.337 9.212 -0.875 RESID 40 (P): HA 4.947 4.947 4.516 0.431 RESID 41 (A): HA 4.209 4.209 4.274 -0.065 RESID 41 (A): H 7.610 7.610 8.003 -0.393 N HA C CA CB H RESID 3 (A): ----- -0.271 ----- ----- ----- 0.007 RESID 4 (C): ----- -0.396 ----- ----- ----- -0.790 RESID 5 (S): ----- -0.355 ----- ----- ----- -0.942 RESID 6 (C): ----- 0.165 ----- ----- ----- -0.022 RESID 7 (G): ----- ----- ----- ----- ----- 0.491 RESID 8 (N): ----- -0.241 ----- ----- ----- 0.303 RESID 9 (S): ----- -0.176 ----- ----- ----- 0.159 RESID 10 (K): ----- -0.883 ----- ----- ----- 0.320 RESID 11 (G): ----- ----- ----- ----- ----- -0.310 RESID 12 (I): ----- 0.287 ----- ----- ----- 0.238 RESID 13 (Y): ----- 0.209 ----- ----- ----- 0.164 RESID 14 (W): ----- -0.320 ----- ----- ----- 0.094 RESID 15 (F): ----- -0.163 ----- ----- ----- -0.984 RESID 16 (Y): ----- -0.010 ----- ----- ----- 0.113 RESID 17 (R): ----- 0.257 ----- ----- ----- -0.851 RESID 18 (P): ----- -0.056 ----- ----- ----- ----- RESID 19 (S): ----- -0.054 ----- ----- ----- -0.586 RESID 20 (C): ----- -0.112 ----- ----- ----- 0.017 RESID 21 (P): ----- -0.082 ----- ----- ----- ----- RESID 22 (T): ----- -0.070 ----- ----- ----- 0.457 RESID 23 (D): ----- 0.059 ----- ----- ----- 0.017 RESID 24 (R): ----- 0.088 ----- ----- ----- 0.565 RESID 25 (G): ----- ----- ----- ----- ----- 0.029 RESID 26 (Y): ----- 0.177 ----- ----- ----- 0.422 RESID 27 (T): ----- 0.088 ----- ----- ----- 1.188 RESID 28 (G): ----- ----- ----- ----- ----- 0.594 RESID 29 (S): ----- -0.056 ----- ----- ----- -0.154 RESID 30 (C): ----- 0.176 ----- ----- ----- -0.381 RESID 31 (R): ----- 0.316 ----- ----- ----- -0.121 RESID 32 (Y): ----- -0.131 ----- ----- ----- -0.103 RESID 33 (F): ----- -0.066 ----- ----- ----- 0.478 RESID 34 (L): ----- 0.093 ----- ----- ----- -0.355 RESID 35 (G): ----- ----- ----- ----- ----- 0.540 RESID 36 (T): ----- -0.146 ----- ----- ----- -0.110 RESID 37 (C): ----- -0.370 ----- ----- ----- 0.604 RESID 38 (C): ----- -0.188 ----- ----- ----- -0.545 RESID 39 (T): ----- -0.246 ----- ----- ----- -0.875 RESID 40 (P): ----- 0.431 ----- ----- ----- ----- RESID 41 (A): ----- -0.065 ----- ----- ----- -0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 45 Average Difference: 0.120 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 37 Average Difference: 0.011 +/- 0.506 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.541 -0.155 RESID 2 (T): H 8.287 8.287 8.123 0.164 RESID 3 (A): HA 4.548 4.548 4.782 -0.234 RESID 3 (A): H 8.466 8.466 8.507 -0.041 RESID 4 (C): HA 4.541 4.541 4.940 -0.399 RESID 4 (C): H 7.772 7.772 8.524 -0.752 RESID 5 (S): HA 4.936 4.936 5.192 -0.256 RESID 5 (S): H 7.268 7.268 8.231 -0.963 RESID 6 (C): HA 4.892 4.892 4.675 0.217 RESID 6 (C): H 8.318 8.318 8.592 -0.274 RESID 7 (G): H 9.043 9.043 8.103 0.940 RESID 8 (N): HA 4.742 4.742 4.906 -0.164 RESID 8 (N): H 8.919 8.919 8.245 0.674 RESID 9 (S): HA 4.597 4.597 4.787 -0.190 RESID 9 (S): H 7.987 7.987 7.763 0.224 RESID 10 (K): HA 4.348 4.348 5.228 -0.880 RESID 10 (K): H 8.620 8.620 8.296 0.324 RESID 11 (G): H 8.420 8.420 8.687 -0.267 RESID 12 (I): HA 4.726 4.726 4.480 0.246 RESID 12 (I): H 8.740 8.740 8.553 0.187 RESID 13 (Y): HA 4.754 4.754 4.581 0.173 RESID 13 (Y): H 8.682 8.682 8.403 0.279 RESID 14 (W): HA 4.278 4.278 4.616 -0.338 RESID 14 (W): H 9.276 9.276 9.246 0.030 RESID 15 (F): HA 3.836 3.836 4.204 -0.368 RESID 15 (F): H 7.794 7.794 8.818 -1.024 RESID 16 (Y): HA 4.244 4.244 4.261 -0.017 RESID 16 (Y): H 8.599 8.599 8.662 -0.063 RESID 17 (R): HA 5.002 5.002 4.742 0.260 RESID 17 (R): H 7.355 7.355 8.217 -0.862 RESID 18 (P): HA 4.424 4.424 4.437 -0.013 RESID 19 (S): HA 4.489 4.489 4.567 -0.078 RESID 19 (S): H 7.154 7.154 7.769 -0.615 RESID 20 (C): HA 4.088 4.088 4.166 -0.078 RESID 20 (C): H 8.697 8.697 8.670 0.027 RESID 21 (P): HA 4.349 4.349 4.444 -0.095 RESID 22 (T): HA 4.215 4.215 4.252 -0.037 RESID 22 (T): H 8.515 8.515 8.135 0.380 RESID 23 (D): HA 4.649 4.649 4.570 0.079 RESID 23 (D): H 8.576 8.576 8.390 0.186 RESID 24 (R): HA 4.379 4.379 4.285 0.094 RESID 24 (R): H 8.134 8.134 7.661 0.473 RESID 25 (G): H 8.262 8.262 8.242 0.020 RESID 26 (Y): HA 4.835 4.835 4.580 0.255 RESID 26 (Y): H 7.786 7.786 7.530 0.256 RESID 27 (T): HA 4.573 4.573 4.475 0.098 RESID 27 (T): H 9.713 9.713 8.477 1.236 RESID 28 (G): H 8.365 8.365 7.819 0.546 RESID 29 (S): HA 5.548 5.548 5.427 0.121 RESID 29 (S): H 8.085 8.085 8.162 -0.077 RESID 30 (C): HA 4.944 4.944 4.737 0.207 RESID 30 (C): H 8.745 8.745 8.867 -0.122 RESID 31 (R): HA 4.448 4.448 4.143 0.305 RESID 31 (R): H 8.694 8.694 8.779 -0.085 RESID 32 (Y): HA 4.486 4.486 4.605 -0.119 RESID 32 (Y): H 8.230 8.230 8.314 -0.084 RESID 33 (F): HA 4.038 4.038 4.107 -0.069 RESID 33 (F): H 8.581 8.581 7.942 0.639 RESID 34 (L): HA 4.523 4.523 4.302 0.221 RESID 34 (L): H 7.972 7.972 8.302 -0.330 RESID 35 (G): H 8.290 8.290 7.766 0.524 RESID 36 (T): HA 4.792 4.792 4.923 -0.131 RESID 36 (T): H 8.408 8.408 8.544 -0.136 RESID 37 (C): HA 5.070 5.070 5.456 -0.386 RESID 37 (C): H 9.382 9.382 8.744 0.638 RESID 38 (C): HA 4.626 4.626 4.714 -0.088 RESID 38 (C): H 8.664 8.664 9.269 -0.605 RESID 39 (T): HA 4.707 4.707 4.957 -0.250 RESID 39 (T): H 8.337 8.337 9.167 -0.830 RESID 40 (P): HA 4.947 4.947 4.524 0.423 RESID 41 (A): HA 4.209 4.209 4.349 -0.140 RESID 41 (A): H 7.610 7.610 7.964 -0.354 N HA C CA CB H RESID 3 (A): ----- -0.234 ----- ----- ----- -0.041 RESID 4 (C): ----- -0.399 ----- ----- ----- -0.752 RESID 5 (S): ----- -0.256 ----- ----- ----- -0.963 RESID 6 (C): ----- 0.217 ----- ----- ----- -0.274 RESID 7 (G): ----- ----- ----- ----- ----- 0.940 RESID 8 (N): ----- -0.164 ----- ----- ----- 0.674 RESID 9 (S): ----- -0.190 ----- ----- ----- 0.224 RESID 10 (K): ----- -0.880 ----- ----- ----- 0.324 RESID 11 (G): ----- ----- ----- ----- ----- -0.267 RESID 12 (I): ----- 0.246 ----- ----- ----- 0.187 RESID 13 (Y): ----- 0.173 ----- ----- ----- 0.279 RESID 14 (W): ----- -0.338 ----- ----- ----- 0.030 RESID 15 (F): ----- -0.368 ----- ----- ----- -1.024 RESID 16 (Y): ----- -0.017 ----- ----- ----- -0.063 RESID 17 (R): ----- 0.260 ----- ----- ----- -0.862 RESID 18 (P): ----- -0.013 ----- ----- ----- ----- RESID 19 (S): ----- -0.078 ----- ----- ----- -0.615 RESID 20 (C): ----- -0.078 ----- ----- ----- 0.027 RESID 21 (P): ----- -0.095 ----- ----- ----- ----- RESID 22 (T): ----- -0.037 ----- ----- ----- 0.380 RESID 23 (D): ----- 0.079 ----- ----- ----- 0.186 RESID 24 (R): ----- 0.094 ----- ----- ----- 0.473 RESID 25 (G): ----- ----- ----- ----- ----- 0.020 RESID 26 (Y): ----- 0.255 ----- ----- ----- 0.256 RESID 27 (T): ----- 0.098 ----- ----- ----- 1.236 RESID 28 (G): ----- ----- ----- ----- ----- 0.546 RESID 29 (S): ----- 0.121 ----- ----- ----- -0.077 RESID 30 (C): ----- 0.207 ----- ----- ----- -0.122 RESID 31 (R): ----- 0.305 ----- ----- ----- -0.085 RESID 32 (Y): ----- -0.119 ----- ----- ----- -0.084 RESID 33 (F): ----- -0.069 ----- ----- ----- 0.639 RESID 34 (L): ----- 0.221 ----- ----- ----- -0.330 RESID 35 (G): ----- ----- ----- ----- ----- 0.524 RESID 36 (T): ----- -0.131 ----- ----- ----- -0.136 RESID 37 (C): ----- -0.386 ----- ----- ----- 0.638 RESID 38 (C): ----- -0.088 ----- ----- ----- -0.605 RESID 39 (T): ----- -0.250 ----- ----- ----- -0.830 RESID 40 (P): ----- 0.423 ----- ----- ----- ----- RESID 41 (A): ----- -0.140 ----- ----- ----- -0.354 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 45 Average Difference: 0.111 +/- 0.321 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: 0.524 ppm Count: 37 Average Difference: -0.007 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.501 -0.115 RESID 2 (T): H 8.287 8.287 8.105 0.182 RESID 3 (A): HA 4.548 4.548 4.831 -0.283 RESID 3 (A): H 8.466 8.466 8.489 -0.023 RESID 4 (C): HA 4.541 4.541 4.916 -0.375 RESID 4 (C): H 7.772 7.772 8.749 -0.977 RESID 5 (S): HA 4.936 4.936 5.142 -0.206 RESID 5 (S): H 7.268 7.268 8.240 -0.972 RESID 6 (C): HA 4.892 4.892 4.569 0.323 RESID 6 (C): H 8.318 8.318 8.643 -0.325 RESID 7 (G): H 9.043 9.043 8.225 0.818 RESID 8 (N): HA 4.742 4.742 5.014 -0.272 RESID 8 (N): H 8.919 8.919 8.135 0.784 RESID 9 (S): HA 4.597 4.597 4.776 -0.179 RESID 9 (S): H 7.987 7.987 7.819 0.168 RESID 10 (K): HA 4.348 4.348 5.117 -0.769 RESID 10 (K): H 8.620 8.620 8.304 0.316 RESID 11 (G): H 8.420 8.420 8.754 -0.334 RESID 12 (I): HA 4.726 4.726 4.447 0.279 RESID 12 (I): H 8.740 8.740 8.692 0.048 RESID 13 (Y): HA 4.754 4.754 4.636 0.118 RESID 13 (Y): H 8.682 8.682 8.452 0.230 RESID 14 (W): HA 4.278 4.278 4.602 -0.324 RESID 14 (W): H 9.276 9.276 9.154 0.122 RESID 15 (F): HA 3.836 3.836 4.210 -0.374 RESID 15 (F): H 7.794 7.794 8.806 -1.012 RESID 16 (Y): HA 4.244 4.244 4.243 0.001 RESID 16 (Y): H 8.599 8.599 8.674 -0.075 RESID 17 (R): HA 5.002 5.002 4.720 0.282 RESID 17 (R): H 7.355 7.355 8.158 -0.803 RESID 18 (P): HA 4.424 4.424 4.416 0.008 RESID 19 (S): HA 4.489 4.489 4.545 -0.056 RESID 19 (S): H 7.154 7.154 7.789 -0.635 RESID 20 (C): HA 4.088 4.088 4.117 -0.029 RESID 20 (C): H 8.697 8.697 8.641 0.056 RESID 21 (P): HA 4.349 4.349 4.429 -0.080 RESID 22 (T): HA 4.215 4.215 4.357 -0.142 RESID 22 (T): H 8.515 8.515 8.130 0.385 RESID 23 (D): HA 4.649 4.649 4.664 -0.015 RESID 23 (D): H 8.576 8.576 8.395 0.181 RESID 24 (R): HA 4.379 4.379 4.359 0.020 RESID 24 (R): H 8.134 8.134 7.658 0.476 RESID 25 (G): H 8.262 8.262 8.194 0.068 RESID 26 (Y): HA 4.835 4.835 4.603 0.232 RESID 26 (Y): H 7.786 7.786 7.636 0.150 RESID 27 (T): HA 4.573 4.573 4.588 -0.015 RESID 27 (T): H 9.713 9.713 8.877 0.836 RESID 28 (G): H 8.365 8.365 7.836 0.529 RESID 29 (S): HA 5.548 5.548 5.596 -0.048 RESID 29 (S): H 8.085 8.085 8.288 -0.203 RESID 30 (C): HA 4.944 4.944 4.775 0.169 RESID 30 (C): H 8.745 8.745 9.084 -0.339 RESID 31 (R): HA 4.448 4.448 4.120 0.328 RESID 31 (R): H 8.694 8.694 8.834 -0.140 RESID 32 (Y): HA 4.486 4.486 4.639 -0.153 RESID 32 (Y): H 8.230 8.230 8.287 -0.057 RESID 33 (F): HA 4.038 4.038 4.093 -0.055 RESID 33 (F): H 8.581 8.581 8.056 0.525 RESID 34 (L): HA 4.523 4.523 4.308 0.215 RESID 34 (L): H 7.972 7.972 8.328 -0.356 RESID 35 (G): H 8.290 8.290 7.832 0.458 RESID 36 (T): HA 4.792 4.792 5.002 -0.210 RESID 36 (T): H 8.408 8.408 8.532 -0.124 RESID 37 (C): HA 5.070 5.070 5.329 -0.259 RESID 37 (C): H 9.382 9.382 8.883 0.499 RESID 38 (C): HA 4.626 4.626 4.775 -0.149 RESID 38 (C): H 8.664 8.664 9.321 -0.657 RESID 39 (T): HA 4.707 4.707 5.098 -0.391 RESID 39 (T): H 8.337 8.337 9.342 -1.005 RESID 40 (P): HA 4.947 4.947 4.579 0.368 RESID 41 (A): HA 4.209 4.209 4.351 -0.142 RESID 41 (A): H 7.610 7.610 7.967 -0.357 N HA C CA CB H RESID 3 (A): ----- -0.283 ----- ----- ----- -0.023 RESID 4 (C): ----- -0.375 ----- ----- ----- -0.977 RESID 5 (S): ----- -0.206 ----- ----- ----- -0.972 RESID 6 (C): ----- 0.323 ----- ----- ----- -0.325 RESID 7 (G): ----- ----- ----- ----- ----- 0.818 RESID 8 (N): ----- -0.272 ----- ----- ----- 0.784 RESID 9 (S): ----- -0.179 ----- ----- ----- 0.168 RESID 10 (K): ----- -0.769 ----- ----- ----- 0.316 RESID 11 (G): ----- ----- ----- ----- ----- -0.334 RESID 12 (I): ----- 0.279 ----- ----- ----- 0.048 RESID 13 (Y): ----- 0.118 ----- ----- ----- 0.230 RESID 14 (W): ----- -0.324 ----- ----- ----- 0.122 RESID 15 (F): ----- -0.374 ----- ----- ----- -1.012 RESID 16 (Y): ----- 0.001 ----- ----- ----- -0.075 RESID 17 (R): ----- 0.282 ----- ----- ----- -0.803 RESID 18 (P): ----- 0.008 ----- ----- ----- ----- RESID 19 (S): ----- -0.056 ----- ----- ----- -0.635 RESID 20 (C): ----- -0.029 ----- ----- ----- 0.056 RESID 21 (P): ----- -0.080 ----- ----- ----- ----- RESID 22 (T): ----- -0.142 ----- ----- ----- 0.385 RESID 23 (D): ----- -0.015 ----- ----- ----- 0.181 RESID 24 (R): ----- 0.020 ----- ----- ----- 0.476 RESID 25 (G): ----- ----- ----- ----- ----- 0.068 RESID 26 (Y): ----- 0.232 ----- ----- ----- 0.150 RESID 27 (T): ----- -0.015 ----- ----- ----- 0.836 RESID 28 (G): ----- ----- ----- ----- ----- 0.529 RESID 29 (S): ----- -0.048 ----- ----- ----- -0.203 RESID 30 (C): ----- 0.169 ----- ----- ----- -0.339 RESID 31 (R): ----- 0.328 ----- ----- ----- -0.140 RESID 32 (Y): ----- -0.153 ----- ----- ----- -0.057 RESID 33 (F): ----- -0.055 ----- ----- ----- 0.525 RESID 34 (L): ----- 0.215 ----- ----- ----- -0.356 RESID 35 (G): ----- ----- ----- ----- ----- 0.458 RESID 36 (T): ----- -0.210 ----- ----- ----- -0.124 RESID 37 (C): ----- -0.259 ----- ----- ----- 0.499 RESID 38 (C): ----- -0.149 ----- ----- ----- -0.657 RESID 39 (T): ----- -0.391 ----- ----- ----- -1.005 RESID 40 (P): ----- 0.368 ----- ----- ----- ----- RESID 41 (A): ----- -0.142 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 45 Average Difference: 0.126 +/- 0.316 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: 0.513 ppm Count: 37 Average Difference: 0.042 +/- 0.519 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.574 -0.188 RESID 2 (T): H 8.287 8.287 8.104 0.183 RESID 3 (A): HA 4.548 4.548 4.855 -0.307 RESID 3 (A): H 8.466 8.466 8.346 0.120 RESID 4 (C): HA 4.541 4.541 4.980 -0.439 RESID 4 (C): H 7.772 7.772 8.390 -0.618 RESID 5 (S): HA 4.936 4.936 5.280 -0.344 RESID 5 (S): H 7.268 7.268 8.244 -0.976 RESID 6 (C): HA 4.892 4.892 4.684 0.208 RESID 6 (C): H 8.318 8.318 8.375 -0.057 RESID 7 (G): H 9.043 9.043 8.655 0.388 RESID 8 (N): HA 4.742 4.742 4.898 -0.156 RESID 8 (N): H 8.919 8.919 8.575 0.344 RESID 9 (S): HA 4.597 4.597 4.749 -0.152 RESID 9 (S): H 7.987 7.987 7.892 0.095 RESID 10 (K): HA 4.348 4.348 5.260 -0.912 RESID 10 (K): H 8.620 8.620 8.346 0.274 RESID 11 (G): H 8.420 8.420 8.652 -0.232 RESID 12 (I): HA 4.726 4.726 4.471 0.255 RESID 12 (I): H 8.740 8.740 8.535 0.205 RESID 13 (Y): HA 4.754 4.754 4.612 0.142 RESID 13 (Y): H 8.682 8.682 8.561 0.121 RESID 14 (W): HA 4.278 4.278 4.621 -0.343 RESID 14 (W): H 9.276 9.276 9.234 0.042 RESID 15 (F): HA 3.836 3.836 4.252 -0.416 RESID 15 (F): H 7.794 7.794 8.752 -0.958 RESID 16 (Y): HA 4.244 4.244 4.140 0.104 RESID 16 (Y): H 8.599 8.599 8.856 -0.257 RESID 17 (R): HA 5.002 5.002 4.771 0.231 RESID 17 (R): H 7.355 7.355 8.243 -0.888 RESID 18 (P): HA 4.424 4.424 4.446 -0.022 RESID 19 (S): HA 4.489 4.489 4.577 -0.088 RESID 19 (S): H 7.154 7.154 7.651 -0.497 RESID 20 (C): HA 4.088 4.088 4.179 -0.091 RESID 20 (C): H 8.697 8.697 8.704 -0.007 RESID 21 (P): HA 4.349 4.349 4.504 -0.155 RESID 22 (T): HA 4.215 4.215 4.240 -0.025 RESID 22 (T): H 8.515 8.515 8.144 0.371 RESID 23 (D): HA 4.649 4.649 4.609 0.040 RESID 23 (D): H 8.576 8.576 8.533 0.043 RESID 24 (R): HA 4.379 4.379 4.307 0.072 RESID 24 (R): H 8.134 8.134 7.691 0.443 RESID 25 (G): H 8.262 8.262 8.236 0.026 RESID 26 (Y): HA 4.835 4.835 4.607 0.228 RESID 26 (Y): H 7.786 7.786 7.427 0.359 RESID 27 (T): HA 4.573 4.573 4.511 0.062 RESID 27 (T): H 9.713 9.713 8.582 1.131 RESID 28 (G): H 8.365 8.365 7.819 0.546 RESID 29 (S): HA 5.548 5.548 5.576 -0.028 RESID 29 (S): H 8.085 8.085 8.217 -0.132 RESID 30 (C): HA 4.944 4.944 4.744 0.200 RESID 30 (C): H 8.745 8.745 9.026 -0.281 RESID 31 (R): HA 4.448 4.448 4.143 0.305 RESID 31 (R): H 8.694 8.694 8.790 -0.096 RESID 32 (Y): HA 4.486 4.486 4.603 -0.117 RESID 32 (Y): H 8.230 8.230 8.288 -0.058 RESID 33 (F): HA 4.038 4.038 4.091 -0.053 RESID 33 (F): H 8.581 8.581 8.095 0.486 RESID 34 (L): HA 4.523 4.523 4.292 0.231 RESID 34 (L): H 7.972 7.972 8.311 -0.339 RESID 35 (G): H 8.290 8.290 7.831 0.459 RESID 36 (T): HA 4.792 4.792 4.904 -0.112 RESID 36 (T): H 8.408 8.408 8.621 -0.213 RESID 37 (C): HA 5.070 5.070 5.425 -0.355 RESID 37 (C): H 9.382 9.382 8.803 0.579 RESID 38 (C): HA 4.626 4.626 4.896 -0.270 RESID 38 (C): H 8.664 8.664 9.253 -0.589 RESID 39 (T): HA 4.707 4.707 4.963 -0.256 RESID 39 (T): H 8.337 8.337 9.241 -0.904 RESID 40 (P): HA 4.947 4.947 4.537 0.410 RESID 41 (A): HA 4.209 4.209 4.309 -0.100 RESID 41 (A): H 7.610 7.610 7.953 -0.343 N HA C CA CB H RESID 3 (A): ----- -0.307 ----- ----- ----- 0.120 RESID 4 (C): ----- -0.439 ----- ----- ----- -0.618 RESID 5 (S): ----- -0.344 ----- ----- ----- -0.976 RESID 6 (C): ----- 0.208 ----- ----- ----- -0.057 RESID 7 (G): ----- ----- ----- ----- ----- 0.388 RESID 8 (N): ----- -0.156 ----- ----- ----- 0.344 RESID 9 (S): ----- -0.152 ----- ----- ----- 0.095 RESID 10 (K): ----- -0.912 ----- ----- ----- 0.274 RESID 11 (G): ----- ----- ----- ----- ----- -0.232 RESID 12 (I): ----- 0.255 ----- ----- ----- 0.205 RESID 13 (Y): ----- 0.142 ----- ----- ----- 0.121 RESID 14 (W): ----- -0.343 ----- ----- ----- 0.042 RESID 15 (F): ----- -0.416 ----- ----- ----- -0.958 RESID 16 (Y): ----- 0.104 ----- ----- ----- -0.257 RESID 17 (R): ----- 0.231 ----- ----- ----- -0.888 RESID 18 (P): ----- -0.022 ----- ----- ----- ----- RESID 19 (S): ----- -0.088 ----- ----- ----- -0.497 RESID 20 (C): ----- -0.091 ----- ----- ----- -0.007 RESID 21 (P): ----- -0.155 ----- ----- ----- ----- RESID 22 (T): ----- -0.025 ----- ----- ----- 0.371 RESID 23 (D): ----- 0.040 ----- ----- ----- 0.043 RESID 24 (R): ----- 0.072 ----- ----- ----- 0.443 RESID 25 (G): ----- ----- ----- ----- ----- 0.026 RESID 26 (Y): ----- 0.228 ----- ----- ----- 0.359 RESID 27 (T): ----- 0.062 ----- ----- ----- 1.131 RESID 28 (G): ----- ----- ----- ----- ----- 0.546 RESID 29 (S): ----- -0.028 ----- ----- ----- -0.132 RESID 30 (C): ----- 0.200 ----- ----- ----- -0.281 RESID 31 (R): ----- 0.305 ----- ----- ----- -0.096 RESID 32 (Y): ----- -0.117 ----- ----- ----- -0.058 RESID 33 (F): ----- -0.053 ----- ----- ----- 0.486 RESID 34 (L): ----- 0.231 ----- ----- ----- -0.339 RESID 35 (G): ----- ----- ----- ----- ----- 0.459 RESID 36 (T): ----- -0.112 ----- ----- ----- -0.213 RESID 37 (C): ----- -0.355 ----- ----- ----- 0.579 RESID 38 (C): ----- -0.270 ----- ----- ----- -0.589 RESID 39 (T): ----- -0.256 ----- ----- ----- -0.904 RESID 40 (P): ----- 0.410 ----- ----- ----- ----- RESID 41 (A): ----- -0.100 ----- ----- ----- -0.343 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 45 Average Difference: 0.118 +/- 0.321 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: 0.472 ppm Count: 37 Average Difference: 0.033 +/- 0.477 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.506 -0.120 RESID 2 (T): H 8.287 8.287 8.190 0.097 RESID 3 (A): HA 4.548 4.548 4.747 -0.199 RESID 3 (A): H 8.466 8.466 8.493 -0.027 RESID 4 (C): HA 4.541 4.541 4.928 -0.387 RESID 4 (C): H 7.772 7.772 8.428 -0.656 RESID 5 (S): HA 4.936 4.936 5.185 -0.249 RESID 5 (S): H 7.268 7.268 8.201 -0.933 RESID 6 (C): HA 4.892 4.892 4.599 0.293 RESID 6 (C): H 8.318 8.318 8.702 -0.384 RESID 7 (G): H 9.043 9.043 8.332 0.711 RESID 8 (N): HA 4.742 4.742 4.933 -0.191 RESID 8 (N): H 8.919 8.919 8.335 0.584 RESID 9 (S): HA 4.597 4.597 4.745 -0.148 RESID 9 (S): H 7.987 7.987 7.814 0.173 RESID 10 (K): HA 4.348 4.348 5.247 -0.899 RESID 10 (K): H 8.620 8.620 8.281 0.339 RESID 11 (G): H 8.420 8.420 8.674 -0.254 RESID 12 (I): HA 4.726 4.726 4.461 0.265 RESID 12 (I): H 8.740 8.740 8.533 0.207 RESID 13 (Y): HA 4.754 4.754 4.570 0.184 RESID 13 (Y): H 8.682 8.682 8.418 0.264 RESID 14 (W): HA 4.278 4.278 4.638 -0.360 RESID 14 (W): H 9.276 9.276 9.201 0.075 RESID 15 (F): HA 3.836 3.836 4.230 -0.394 RESID 15 (F): H 7.794 7.794 8.744 -0.950 RESID 16 (Y): HA 4.244 4.244 4.148 0.096 RESID 16 (Y): H 8.599 8.599 8.849 -0.250 RESID 17 (R): HA 5.002 5.002 4.758 0.244 RESID 17 (R): H 7.355 7.355 8.209 -0.854 RESID 18 (P): HA 4.424 4.424 4.444 -0.020 RESID 19 (S): HA 4.489 4.489 4.574 -0.085 RESID 19 (S): H 7.154 7.154 7.667 -0.513 RESID 20 (C): HA 4.088 4.088 4.222 -0.134 RESID 20 (C): H 8.697 8.697 8.720 -0.023 RESID 21 (P): HA 4.349 4.349 4.458 -0.109 RESID 22 (T): HA 4.215 4.215 4.190 0.025 RESID 22 (T): H 8.515 8.515 8.219 0.296 RESID 23 (D): HA 4.649 4.649 4.567 0.082 RESID 23 (D): H 8.576 8.576 8.495 0.081 RESID 24 (R): HA 4.379 4.379 4.266 0.113 RESID 24 (R): H 8.134 8.134 7.667 0.467 RESID 25 (G): H 8.262 8.262 8.238 0.024 RESID 26 (Y): HA 4.835 4.835 4.590 0.245 RESID 26 (Y): H 7.786 7.786 7.380 0.406 RESID 27 (T): HA 4.573 4.573 4.501 0.072 RESID 27 (T): H 9.713 9.713 8.519 1.194 RESID 28 (G): H 8.365 8.365 7.838 0.527 RESID 29 (S): HA 5.548 5.548 5.431 0.117 RESID 29 (S): H 8.085 8.085 8.267 -0.182 RESID 30 (C): HA 4.944 4.944 4.743 0.201 RESID 30 (C): H 8.745 8.745 8.922 -0.177 RESID 31 (R): HA 4.448 4.448 4.141 0.307 RESID 31 (R): H 8.694 8.694 8.783 -0.089 RESID 32 (Y): HA 4.486 4.486 4.598 -0.112 RESID 32 (Y): H 8.230 8.230 8.274 -0.044 RESID 33 (F): HA 4.038 4.038 4.120 -0.082 RESID 33 (F): H 8.581 8.581 7.876 0.705 RESID 34 (L): HA 4.523 4.523 4.327 0.196 RESID 34 (L): H 7.972 7.972 8.255 -0.283 RESID 35 (G): H 8.290 8.290 7.789 0.501 RESID 36 (T): HA 4.792 4.792 4.921 -0.129 RESID 36 (T): H 8.408 8.408 8.546 -0.138 RESID 37 (C): HA 5.070 5.070 5.422 -0.352 RESID 37 (C): H 9.382 9.382 8.692 0.690 RESID 38 (C): HA 4.626 4.626 4.687 -0.061 RESID 38 (C): H 8.664 8.664 9.235 -0.571 RESID 39 (T): HA 4.707 4.707 4.909 -0.202 RESID 39 (T): H 8.337 8.337 9.151 -0.814 RESID 40 (P): HA 4.947 4.947 4.522 0.425 RESID 41 (A): HA 4.209 4.209 4.411 -0.202 RESID 41 (A): H 7.610 7.610 7.862 -0.252 N HA C CA CB H RESID 3 (A): ----- -0.199 ----- ----- ----- -0.027 RESID 4 (C): ----- -0.387 ----- ----- ----- -0.656 RESID 5 (S): ----- -0.249 ----- ----- ----- -0.933 RESID 6 (C): ----- 0.293 ----- ----- ----- -0.384 RESID 7 (G): ----- ----- ----- ----- ----- 0.711 RESID 8 (N): ----- -0.191 ----- ----- ----- 0.584 RESID 9 (S): ----- -0.148 ----- ----- ----- 0.173 RESID 10 (K): ----- -0.899 ----- ----- ----- 0.339 RESID 11 (G): ----- ----- ----- ----- ----- -0.254 RESID 12 (I): ----- 0.265 ----- ----- ----- 0.207 RESID 13 (Y): ----- 0.184 ----- ----- ----- 0.264 RESID 14 (W): ----- -0.360 ----- ----- ----- 0.075 RESID 15 (F): ----- -0.394 ----- ----- ----- -0.950 RESID 16 (Y): ----- 0.096 ----- ----- ----- -0.250 RESID 17 (R): ----- 0.244 ----- ----- ----- -0.854 RESID 18 (P): ----- -0.020 ----- ----- ----- ----- RESID 19 (S): ----- -0.085 ----- ----- ----- -0.513 RESID 20 (C): ----- -0.134 ----- ----- ----- -0.023 RESID 21 (P): ----- -0.109 ----- ----- ----- ----- RESID 22 (T): ----- 0.025 ----- ----- ----- 0.296 RESID 23 (D): ----- 0.082 ----- ----- ----- 0.081 RESID 24 (R): ----- 0.113 ----- ----- ----- 0.467 RESID 25 (G): ----- ----- ----- ----- ----- 0.024 RESID 26 (Y): ----- 0.245 ----- ----- ----- 0.406 RESID 27 (T): ----- 0.072 ----- ----- ----- 1.194 RESID 28 (G): ----- ----- ----- ----- ----- 0.527 RESID 29 (S): ----- 0.117 ----- ----- ----- -0.182 RESID 30 (C): ----- 0.201 ----- ----- ----- -0.177 RESID 31 (R): ----- 0.307 ----- ----- ----- -0.089 RESID 32 (Y): ----- -0.112 ----- ----- ----- -0.044 RESID 33 (F): ----- -0.082 ----- ----- ----- 0.705 RESID 34 (L): ----- 0.196 ----- ----- ----- -0.283 RESID 35 (G): ----- ----- ----- ----- ----- 0.501 RESID 36 (T): ----- -0.129 ----- ----- ----- -0.138 RESID 37 (C): ----- -0.352 ----- ----- ----- 0.690 RESID 38 (C): ----- -0.061 ----- ----- ----- -0.571 RESID 39 (T): ----- -0.202 ----- ----- ----- -0.814 RESID 40 (P): ----- 0.425 ----- ----- ----- ----- RESID 41 (A): ----- -0.202 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: 0.109 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 37 Average Difference: 0.001 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.601 -0.215 RESID 2 (T): H 8.287 8.287 7.906 0.381 RESID 3 (A): HA 4.548 4.548 4.755 -0.207 RESID 3 (A): H 8.466 8.466 8.520 -0.054 RESID 4 (C): HA 4.541 4.541 4.907 -0.366 RESID 4 (C): H 7.772 7.772 8.561 -0.789 RESID 5 (S): HA 4.936 4.936 5.032 -0.096 RESID 5 (S): H 7.268 7.268 8.237 -0.969 RESID 6 (C): HA 4.892 4.892 4.601 0.291 RESID 6 (C): H 8.318 8.318 8.677 -0.359 RESID 7 (G): H 9.043 9.043 8.158 0.885 RESID 8 (N): HA 4.742 4.742 4.970 -0.228 RESID 8 (N): H 8.919 8.919 8.363 0.556 RESID 9 (S): HA 4.597 4.597 4.622 -0.025 RESID 9 (S): H 7.987 7.987 7.651 0.336 RESID 10 (K): HA 4.348 4.348 5.108 -0.760 RESID 10 (K): H 8.620 8.620 8.319 0.301 RESID 11 (G): H 8.420 8.420 8.741 -0.321 RESID 12 (I): HA 4.726 4.726 4.453 0.273 RESID 12 (I): H 8.740 8.740 8.572 0.168 RESID 13 (Y): HA 4.754 4.754 4.516 0.238 RESID 13 (Y): H 8.682 8.682 8.437 0.245 RESID 14 (W): HA 4.278 4.278 4.631 -0.353 RESID 14 (W): H 9.276 9.276 9.264 0.012 RESID 15 (F): HA 3.836 3.836 4.207 -0.371 RESID 15 (F): H 7.794 7.794 8.864 -1.070 RESID 16 (Y): HA 4.244 4.244 4.262 -0.018 RESID 16 (Y): H 8.599 8.599 8.622 -0.023 RESID 17 (R): HA 5.002 5.002 4.747 0.255 RESID 17 (R): H 7.355 7.355 8.210 -0.855 RESID 18 (P): HA 4.424 4.424 4.450 -0.026 RESID 19 (S): HA 4.489 4.489 4.555 -0.066 RESID 19 (S): H 7.154 7.154 7.759 -0.605 RESID 20 (C): HA 4.088 4.088 4.185 -0.097 RESID 20 (C): H 8.697 8.697 8.712 -0.015 RESID 21 (P): HA 4.349 4.349 4.403 -0.054 RESID 22 (T): HA 4.215 4.215 4.284 -0.069 RESID 22 (T): H 8.515 8.515 8.028 0.487 RESID 23 (D): HA 4.649 4.649 4.617 0.032 RESID 23 (D): H 8.576 8.576 8.558 0.018 RESID 24 (R): HA 4.379 4.379 4.269 0.110 RESID 24 (R): H 8.134 8.134 7.659 0.475 RESID 25 (G): H 8.262 8.262 8.035 0.227 RESID 26 (Y): HA 4.835 4.835 4.571 0.264 RESID 26 (Y): H 7.786 7.786 7.761 0.025 RESID 27 (T): HA 4.573 4.573 4.507 0.066 RESID 27 (T): H 9.713 9.713 8.416 1.297 RESID 28 (G): H 8.365 8.365 7.784 0.581 RESID 29 (S): HA 5.548 5.548 5.488 0.060 RESID 29 (S): H 8.085 8.085 8.214 -0.129 RESID 30 (C): HA 4.944 4.944 4.865 0.079 RESID 30 (C): H 8.745 8.745 9.119 -0.374 RESID 31 (R): HA 4.448 4.448 4.062 0.386 RESID 31 (R): H 8.694 8.694 8.770 -0.076 RESID 32 (Y): HA 4.486 4.486 4.616 -0.130 RESID 32 (Y): H 8.230 8.230 8.345 -0.115 RESID 33 (F): HA 4.038 4.038 4.128 -0.090 RESID 33 (F): H 8.581 8.581 7.971 0.610 RESID 34 (L): HA 4.523 4.523 4.278 0.245 RESID 34 (L): H 7.972 7.972 8.190 -0.218 RESID 35 (G): H 8.290 8.290 7.776 0.514 RESID 36 (T): HA 4.792 4.792 4.885 -0.093 RESID 36 (T): H 8.408 8.408 8.580 -0.172 RESID 37 (C): HA 5.070 5.070 5.277 -0.207 RESID 37 (C): H 9.382 9.382 8.963 0.419 RESID 38 (C): HA 4.626 4.626 4.821 -0.195 RESID 38 (C): H 8.664 8.664 9.221 -0.557 RESID 39 (T): HA 4.707 4.707 4.854 -0.147 RESID 39 (T): H 8.337 8.337 9.149 -0.812 RESID 40 (P): HA 4.947 4.947 4.482 0.465 RESID 41 (A): HA 4.209 4.209 4.312 -0.103 RESID 41 (A): H 7.610 7.610 7.844 -0.234 N HA C CA CB H RESID 3 (A): ----- -0.207 ----- ----- ----- -0.054 RESID 4 (C): ----- -0.366 ----- ----- ----- -0.789 RESID 5 (S): ----- -0.096 ----- ----- ----- -0.969 RESID 6 (C): ----- 0.291 ----- ----- ----- -0.359 RESID 7 (G): ----- ----- ----- ----- ----- 0.885 RESID 8 (N): ----- -0.228 ----- ----- ----- 0.556 RESID 9 (S): ----- -0.025 ----- ----- ----- 0.336 RESID 10 (K): ----- -0.760 ----- ----- ----- 0.301 RESID 11 (G): ----- ----- ----- ----- ----- -0.321 RESID 12 (I): ----- 0.273 ----- ----- ----- 0.168 RESID 13 (Y): ----- 0.238 ----- ----- ----- 0.245 RESID 14 (W): ----- -0.353 ----- ----- ----- 0.012 RESID 15 (F): ----- -0.371 ----- ----- ----- -1.070 RESID 16 (Y): ----- -0.018 ----- ----- ----- -0.023 RESID 17 (R): ----- 0.255 ----- ----- ----- -0.855 RESID 18 (P): ----- -0.026 ----- ----- ----- ----- RESID 19 (S): ----- -0.066 ----- ----- ----- -0.605 RESID 20 (C): ----- -0.097 ----- ----- ----- -0.015 RESID 21 (P): ----- -0.054 ----- ----- ----- ----- RESID 22 (T): ----- -0.069 ----- ----- ----- 0.487 RESID 23 (D): ----- 0.032 ----- ----- ----- 0.018 RESID 24 (R): ----- 0.110 ----- ----- ----- 0.475 RESID 25 (G): ----- ----- ----- ----- ----- 0.227 RESID 26 (Y): ----- 0.264 ----- ----- ----- 0.025 RESID 27 (T): ----- 0.066 ----- ----- ----- 1.297 RESID 28 (G): ----- ----- ----- ----- ----- 0.581 RESID 29 (S): ----- 0.060 ----- ----- ----- -0.129 RESID 30 (C): ----- 0.079 ----- ----- ----- -0.374 RESID 31 (R): ----- 0.386 ----- ----- ----- -0.076 RESID 32 (Y): ----- -0.130 ----- ----- ----- -0.115 RESID 33 (F): ----- -0.090 ----- ----- ----- 0.610 RESID 34 (L): ----- 0.245 ----- ----- ----- -0.218 RESID 35 (G): ----- ----- ----- ----- ----- 0.514 RESID 36 (T): ----- -0.093 ----- ----- ----- -0.172 RESID 37 (C): ----- -0.207 ----- ----- ----- 0.419 RESID 38 (C): ----- -0.195 ----- ----- ----- -0.557 RESID 39 (T): ----- -0.147 ----- ----- ----- -0.812 RESID 40 (P): ----- 0.465 ----- ----- ----- ----- RESID 41 (A): ----- -0.103 ----- ----- ----- -0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 45 Average Difference: 0.095 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 37 Average Difference: 0.006 +/- 0.532 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.548 -0.162 RESID 2 (T): H 8.287 8.287 8.139 0.148 RESID 3 (A): HA 4.548 4.548 4.862 -0.314 RESID 3 (A): H 8.466 8.466 8.289 0.177 RESID 4 (C): HA 4.541 4.541 4.919 -0.378 RESID 4 (C): H 7.772 7.772 8.276 -0.504 RESID 5 (S): HA 4.936 4.936 5.148 -0.212 RESID 5 (S): H 7.268 7.268 8.287 -1.019 RESID 6 (C): HA 4.892 4.892 4.663 0.229 RESID 6 (C): H 8.318 8.318 8.585 -0.267 RESID 7 (G): H 9.043 9.043 8.137 0.906 RESID 8 (N): HA 4.742 4.742 5.008 -0.266 RESID 8 (N): H 8.919 8.919 8.185 0.734 RESID 9 (S): HA 4.597 4.597 4.748 -0.151 RESID 9 (S): H 7.987 7.987 7.828 0.159 RESID 10 (K): HA 4.348 4.348 5.283 -0.935 RESID 10 (K): H 8.620 8.620 8.272 0.348 RESID 11 (G): H 8.420 8.420 8.720 -0.300 RESID 12 (I): HA 4.726 4.726 4.485 0.241 RESID 12 (I): H 8.740 8.740 8.563 0.177 RESID 13 (Y): HA 4.754 4.754 4.551 0.203 RESID 13 (Y): H 8.682 8.682 8.430 0.252 RESID 14 (W): HA 4.278 4.278 4.620 -0.342 RESID 14 (W): H 9.276 9.276 9.240 0.036 RESID 15 (F): HA 3.836 3.836 4.215 -0.379 RESID 15 (F): H 7.794 7.794 8.752 -0.958 RESID 16 (Y): HA 4.244 4.244 4.144 0.100 RESID 16 (Y): H 8.599 8.599 8.863 -0.264 RESID 17 (R): HA 5.002 5.002 4.736 0.266 RESID 17 (R): H 7.355 7.355 8.132 -0.777 RESID 18 (P): HA 4.424 4.424 4.466 -0.042 RESID 19 (S): HA 4.489 4.489 4.509 -0.020 RESID 19 (S): H 7.154 7.154 7.723 -0.569 RESID 20 (C): HA 4.088 4.088 4.281 -0.193 RESID 20 (C): H 8.697 8.697 8.581 0.116 RESID 21 (P): HA 4.349 4.349 4.519 -0.170 RESID 22 (T): HA 4.215 4.215 4.205 0.010 RESID 22 (T): H 8.515 8.515 8.167 0.348 RESID 23 (D): HA 4.649 4.649 4.624 0.025 RESID 23 (D): H 8.576 8.576 8.533 0.043 RESID 24 (R): HA 4.379 4.379 4.284 0.095 RESID 24 (R): H 8.134 8.134 7.586 0.548 RESID 25 (G): H 8.262 8.262 7.898 0.364 RESID 26 (Y): HA 4.835 4.835 4.569 0.266 RESID 26 (Y): H 7.786 7.786 8.003 -0.217 RESID 27 (T): HA 4.573 4.573 4.484 0.089 RESID 27 (T): H 9.713 9.713 8.575 1.138 RESID 28 (G): H 8.365 8.365 7.788 0.577 RESID 29 (S): HA 5.548 5.548 5.497 0.051 RESID 29 (S): H 8.085 8.085 8.258 -0.173 RESID 30 (C): HA 4.944 4.944 4.863 0.081 RESID 30 (C): H 8.745 8.745 9.265 -0.520 RESID 31 (R): HA 4.448 4.448 4.056 0.392 RESID 31 (R): H 8.694 8.694 8.781 -0.087 RESID 32 (Y): HA 4.486 4.486 4.619 -0.133 RESID 32 (Y): H 8.230 8.230 8.336 -0.106 RESID 33 (F): HA 4.038 4.038 4.112 -0.074 RESID 33 (F): H 8.581 8.581 7.946 0.635 RESID 34 (L): HA 4.523 4.523 4.313 0.210 RESID 34 (L): H 7.972 7.972 8.203 -0.231 RESID 35 (G): H 8.290 8.290 7.834 0.456 RESID 36 (T): HA 4.792 4.792 4.963 -0.171 RESID 36 (T): H 8.408 8.408 8.490 -0.082 RESID 37 (C): HA 5.070 5.070 5.395 -0.325 RESID 37 (C): H 9.382 9.382 9.037 0.345 RESID 38 (C): HA 4.626 4.626 4.749 -0.123 RESID 38 (C): H 8.664 8.664 9.294 -0.630 RESID 39 (T): HA 4.707 4.707 4.993 -0.286 RESID 39 (T): H 8.337 8.337 9.221 -0.884 RESID 40 (P): HA 4.947 4.947 4.544 0.403 RESID 41 (A): HA 4.209 4.209 4.328 -0.119 RESID 41 (A): H 7.610 7.610 7.965 -0.355 N HA C CA CB H RESID 3 (A): ----- -0.314 ----- ----- ----- 0.177 RESID 4 (C): ----- -0.378 ----- ----- ----- -0.504 RESID 5 (S): ----- -0.212 ----- ----- ----- -1.019 RESID 6 (C): ----- 0.229 ----- ----- ----- -0.267 RESID 7 (G): ----- ----- ----- ----- ----- 0.906 RESID 8 (N): ----- -0.266 ----- ----- ----- 0.734 RESID 9 (S): ----- -0.151 ----- ----- ----- 0.159 RESID 10 (K): ----- -0.935 ----- ----- ----- 0.348 RESID 11 (G): ----- ----- ----- ----- ----- -0.300 RESID 12 (I): ----- 0.241 ----- ----- ----- 0.177 RESID 13 (Y): ----- 0.203 ----- ----- ----- 0.252 RESID 14 (W): ----- -0.342 ----- ----- ----- 0.036 RESID 15 (F): ----- -0.379 ----- ----- ----- -0.958 RESID 16 (Y): ----- 0.100 ----- ----- ----- -0.264 RESID 17 (R): ----- 0.266 ----- ----- ----- -0.777 RESID 18 (P): ----- -0.042 ----- ----- ----- ----- RESID 19 (S): ----- -0.020 ----- ----- ----- -0.569 RESID 20 (C): ----- -0.193 ----- ----- ----- 0.116 RESID 21 (P): ----- -0.170 ----- ----- ----- ----- RESID 22 (T): ----- 0.010 ----- ----- ----- 0.348 RESID 23 (D): ----- 0.025 ----- ----- ----- 0.043 RESID 24 (R): ----- 0.095 ----- ----- ----- 0.548 RESID 25 (G): ----- ----- ----- ----- ----- 0.364 RESID 26 (Y): ----- 0.266 ----- ----- ----- -0.217 RESID 27 (T): ----- 0.089 ----- ----- ----- 1.138 RESID 28 (G): ----- ----- ----- ----- ----- 0.577 RESID 29 (S): ----- 0.051 ----- ----- ----- -0.173 RESID 30 (C): ----- 0.081 ----- ----- ----- -0.520 RESID 31 (R): ----- 0.392 ----- ----- ----- -0.087 RESID 32 (Y): ----- -0.133 ----- ----- ----- -0.106 RESID 33 (F): ----- -0.074 ----- ----- ----- 0.635 RESID 34 (L): ----- 0.210 ----- ----- ----- -0.231 RESID 35 (G): ----- ----- ----- ----- ----- 0.456 RESID 36 (T): ----- -0.171 ----- ----- ----- -0.082 RESID 37 (C): ----- -0.325 ----- ----- ----- 0.345 RESID 38 (C): ----- -0.123 ----- ----- ----- -0.630 RESID 39 (T): ----- -0.286 ----- ----- ----- -0.884 RESID 40 (P): ----- 0.403 ----- ----- ----- ----- RESID 41 (A): ----- -0.119 ----- ----- ----- -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: 0.342 ppm Count: 45 Average Difference: 0.116 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 37 Average Difference: 0.012 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.500 -0.114 RESID 2 (T): H 8.287 8.287 7.973 0.314 RESID 3 (A): HA 4.548 4.548 4.790 -0.242 RESID 3 (A): H 8.466 8.466 8.240 0.226 RESID 4 (C): HA 4.541 4.541 4.980 -0.439 RESID 4 (C): H 7.772 7.772 8.673 -0.901 RESID 5 (S): HA 4.936 4.936 5.246 -0.310 RESID 5 (S): H 7.268 7.268 8.273 -1.005 RESID 6 (C): HA 4.892 4.892 4.706 0.186 RESID 6 (C): H 8.318 8.318 8.360 -0.042 RESID 7 (G): H 9.043 9.043 8.627 0.416 RESID 8 (N): HA 4.742 4.742 4.942 -0.200 RESID 8 (N): H 8.919 8.919 8.710 0.209 RESID 9 (S): HA 4.597 4.597 4.754 -0.157 RESID 9 (S): H 7.987 7.987 7.837 0.150 RESID 10 (K): HA 4.348 4.348 5.186 -0.838 RESID 10 (K): H 8.620 8.620 8.286 0.334 RESID 11 (G): H 8.420 8.420 8.847 -0.427 RESID 12 (I): HA 4.726 4.726 4.357 0.369 RESID 12 (I): H 8.740 8.740 8.602 0.138 RESID 13 (Y): HA 4.754 4.754 4.593 0.161 RESID 13 (Y): H 8.682 8.682 8.548 0.134 RESID 14 (W): HA 4.278 4.278 4.599 -0.321 RESID 14 (W): H 9.276 9.276 9.153 0.123 RESID 15 (F): HA 3.836 3.836 4.185 -0.349 RESID 15 (F): H 7.794 7.794 8.741 -0.947 RESID 16 (Y): HA 4.244 4.244 4.286 -0.042 RESID 16 (Y): H 8.599 8.599 8.605 -0.007 RESID 17 (R): HA 5.002 5.002 4.733 0.269 RESID 17 (R): H 7.355 7.355 8.170 -0.815 RESID 18 (P): HA 4.424 4.424 4.431 -0.007 RESID 19 (S): HA 4.489 4.489 4.597 -0.108 RESID 19 (S): H 7.154 7.154 7.774 -0.620 RESID 20 (C): HA 4.088 4.088 4.176 -0.088 RESID 20 (C): H 8.697 8.697 8.715 -0.018 RESID 21 (P): HA 4.349 4.349 4.372 -0.023 RESID 22 (T): HA 4.215 4.215 4.334 -0.119 RESID 22 (T): H 8.515 8.515 8.019 0.496 RESID 23 (D): HA 4.649 4.649 4.653 -0.004 RESID 23 (D): H 8.576 8.576 8.470 0.106 RESID 24 (R): HA 4.379 4.379 4.349 0.030 RESID 24 (R): H 8.134 8.134 7.702 0.432 RESID 25 (G): H 8.262 8.262 8.206 0.056 RESID 26 (Y): HA 4.835 4.835 4.660 0.175 RESID 26 (Y): H 7.786 7.786 7.494 0.292 RESID 27 (T): HA 4.573 4.573 4.590 -0.017 RESID 27 (T): H 9.713 9.713 9.034 0.679 RESID 28 (G): H 8.365 8.365 7.791 0.574 RESID 29 (S): HA 5.548 5.548 5.603 -0.055 RESID 29 (S): H 8.085 8.085 8.278 -0.193 RESID 30 (C): HA 4.944 4.944 4.749 0.195 RESID 30 (C): H 8.745 8.745 9.123 -0.378 RESID 31 (R): HA 4.448 4.448 4.161 0.287 RESID 31 (R): H 8.694 8.694 8.853 -0.159 RESID 32 (Y): HA 4.486 4.486 4.566 -0.080 RESID 32 (Y): H 8.230 8.230 8.298 -0.068 RESID 33 (F): HA 4.038 4.038 4.088 -0.050 RESID 33 (F): H 8.581 8.581 8.068 0.513 RESID 34 (L): HA 4.523 4.523 4.353 0.170 RESID 34 (L): H 7.972 7.972 8.370 -0.398 RESID 35 (G): H 8.290 8.290 7.862 0.428 RESID 36 (T): HA 4.792 4.792 5.044 -0.252 RESID 36 (T): H 8.408 8.408 8.636 -0.228 RESID 37 (C): HA 5.070 5.070 5.242 -0.172 RESID 37 (C): H 9.382 9.382 8.885 0.497 RESID 38 (C): HA 4.626 4.626 5.016 -0.390 RESID 38 (C): H 8.664 8.664 9.199 -0.535 RESID 39 (T): HA 4.707 4.707 4.959 -0.252 RESID 39 (T): H 8.337 8.337 9.278 -0.941 RESID 40 (P): HA 4.947 4.947 4.562 0.385 RESID 41 (A): HA 4.209 4.209 4.345 -0.136 RESID 41 (A): H 7.610 7.610 7.981 -0.371 N HA C CA CB H RESID 3 (A): ----- -0.242 ----- ----- ----- 0.226 RESID 4 (C): ----- -0.439 ----- ----- ----- -0.901 RESID 5 (S): ----- -0.310 ----- ----- ----- -1.005 RESID 6 (C): ----- 0.186 ----- ----- ----- -0.042 RESID 7 (G): ----- ----- ----- ----- ----- 0.416 RESID 8 (N): ----- -0.200 ----- ----- ----- 0.209 RESID 9 (S): ----- -0.157 ----- ----- ----- 0.150 RESID 10 (K): ----- -0.838 ----- ----- ----- 0.334 RESID 11 (G): ----- ----- ----- ----- ----- -0.427 RESID 12 (I): ----- 0.369 ----- ----- ----- 0.138 RESID 13 (Y): ----- 0.161 ----- ----- ----- 0.134 RESID 14 (W): ----- -0.321 ----- ----- ----- 0.123 RESID 15 (F): ----- -0.349 ----- ----- ----- -0.947 RESID 16 (Y): ----- -0.042 ----- ----- ----- -0.007 RESID 17 (R): ----- 0.269 ----- ----- ----- -0.815 RESID 18 (P): ----- -0.007 ----- ----- ----- ----- RESID 19 (S): ----- -0.108 ----- ----- ----- -0.620 RESID 20 (C): ----- -0.088 ----- ----- ----- -0.018 RESID 21 (P): ----- -0.023 ----- ----- ----- ----- RESID 22 (T): ----- -0.119 ----- ----- ----- 0.496 RESID 23 (D): ----- -0.004 ----- ----- ----- 0.106 RESID 24 (R): ----- 0.030 ----- ----- ----- 0.432 RESID 25 (G): ----- ----- ----- ----- ----- 0.056 RESID 26 (Y): ----- 0.175 ----- ----- ----- 0.292 RESID 27 (T): ----- -0.017 ----- ----- ----- 0.679 RESID 28 (G): ----- ----- ----- ----- ----- 0.574 RESID 29 (S): ----- -0.055 ----- ----- ----- -0.193 RESID 30 (C): ----- 0.195 ----- ----- ----- -0.378 RESID 31 (R): ----- 0.287 ----- ----- ----- -0.159 RESID 32 (Y): ----- -0.080 ----- ----- ----- -0.068 RESID 33 (F): ----- -0.050 ----- ----- ----- 0.513 RESID 34 (L): ----- 0.170 ----- ----- ----- -0.398 RESID 35 (G): ----- ----- ----- ----- ----- 0.428 RESID 36 (T): ----- -0.252 ----- ----- ----- -0.228 RESID 37 (C): ----- -0.172 ----- ----- ----- 0.497 RESID 38 (C): ----- -0.390 ----- ----- ----- -0.535 RESID 39 (T): ----- -0.252 ----- ----- ----- -0.941 RESID 40 (P): ----- 0.385 ----- ----- ----- ----- RESID 41 (A): ----- -0.136 ----- ----- ----- -0.371 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: 0.129 +/- 0.312 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: 0.472 ppm Count: 37 Average Difference: 0.052 +/- 0.476 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.547 -0.161 RESID 2 (T): H 8.287 8.287 8.255 0.032 RESID 3 (A): HA 4.548 4.548 4.804 -0.256 RESID 3 (A): H 8.466 8.466 8.494 -0.028 RESID 4 (C): HA 4.541 4.541 4.965 -0.424 RESID 4 (C): H 7.772 7.772 8.578 -0.806 RESID 5 (S): HA 4.936 4.936 5.248 -0.312 RESID 5 (S): H 7.268 7.268 8.258 -0.990 RESID 6 (C): HA 4.892 4.892 4.692 0.200 RESID 6 (C): H 8.318 8.318 8.362 -0.044 RESID 7 (G): H 9.043 9.043 8.639 0.404 RESID 8 (N): HA 4.742 4.742 4.876 -0.134 RESID 8 (N): H 8.919 8.919 8.712 0.207 RESID 9 (S): HA 4.597 4.597 4.738 -0.141 RESID 9 (S): H 7.987 7.987 7.823 0.164 RESID 10 (K): HA 4.348 4.348 5.213 -0.865 RESID 10 (K): H 8.620 8.620 8.324 0.296 RESID 11 (G): H 8.420 8.420 8.769 -0.349 RESID 12 (I): HA 4.726 4.726 4.480 0.246 RESID 12 (I): H 8.740 8.740 8.558 0.182 RESID 13 (Y): HA 4.754 4.754 4.511 0.243 RESID 13 (Y): H 8.682 8.682 8.371 0.311 RESID 14 (W): HA 4.278 4.278 4.609 -0.331 RESID 14 (W): H 9.276 9.276 9.148 0.128 RESID 15 (F): HA 3.836 3.836 4.241 -0.405 RESID 15 (F): H 7.794 7.794 8.729 -0.935 RESID 16 (Y): HA 4.244 4.244 4.148 0.096 RESID 16 (Y): H 8.599 8.599 8.865 -0.266 RESID 17 (R): HA 5.002 5.002 4.720 0.282 RESID 17 (R): H 7.355 7.355 8.122 -0.767 RESID 18 (P): HA 4.424 4.424 4.469 -0.045 RESID 19 (S): HA 4.489 4.489 4.494 -0.005 RESID 19 (S): H 7.154 7.154 7.636 -0.482 RESID 20 (C): HA 4.088 4.088 4.362 -0.274 RESID 20 (C): H 8.697 8.697 8.610 0.087 RESID 21 (P): HA 4.349 4.349 4.456 -0.107 RESID 22 (T): HA 4.215 4.215 4.224 -0.009 RESID 22 (T): H 8.515 8.515 8.170 0.345 RESID 23 (D): HA 4.649 4.649 4.600 0.049 RESID 23 (D): H 8.576 8.576 8.547 0.029 RESID 24 (R): HA 4.379 4.379 4.385 -0.006 RESID 24 (R): H 8.134 8.134 7.676 0.458 RESID 25 (G): H 8.262 8.262 8.168 0.094 RESID 26 (Y): HA 4.835 4.835 4.617 0.218 RESID 26 (Y): H 7.786 7.786 7.575 0.211 RESID 27 (T): HA 4.573 4.573 4.493 0.080 RESID 27 (T): H 9.713 9.713 8.525 1.188 RESID 28 (G): H 8.365 8.365 7.781 0.584 RESID 29 (S): HA 5.548 5.548 5.420 0.128 RESID 29 (S): H 8.085 8.085 8.199 -0.114 RESID 30 (C): HA 4.944 4.944 4.864 0.080 RESID 30 (C): H 8.745 8.745 9.134 -0.389 RESID 31 (R): HA 4.448 4.448 4.061 0.387 RESID 31 (R): H 8.694 8.694 8.761 -0.067 RESID 32 (Y): HA 4.486 4.486 4.611 -0.125 RESID 32 (Y): H 8.230 8.230 8.360 -0.130 RESID 33 (F): HA 4.038 4.038 4.166 -0.128 RESID 33 (F): H 8.581 8.581 7.789 0.792 RESID 34 (L): HA 4.523 4.523 4.282 0.241 RESID 34 (L): H 7.972 7.972 7.992 -0.020 RESID 35 (G): H 8.290 8.290 7.772 0.518 RESID 36 (T): HA 4.792 4.792 4.910 -0.118 RESID 36 (T): H 8.408 8.408 8.511 -0.103 RESID 37 (C): HA 5.070 5.070 5.406 -0.336 RESID 37 (C): H 9.382 9.382 8.925 0.457 RESID 38 (C): HA 4.626 4.626 4.736 -0.110 RESID 38 (C): H 8.664 8.664 9.279 -0.615 RESID 39 (T): HA 4.707 4.707 4.931 -0.224 RESID 39 (T): H 8.337 8.337 9.155 -0.818 RESID 40 (P): HA 4.947 4.947 4.496 0.451 RESID 41 (A): HA 4.209 4.209 4.335 -0.126 RESID 41 (A): H 7.610 7.610 7.860 -0.250 N HA C CA CB H RESID 3 (A): ----- -0.256 ----- ----- ----- -0.028 RESID 4 (C): ----- -0.424 ----- ----- ----- -0.806 RESID 5 (S): ----- -0.312 ----- ----- ----- -0.990 RESID 6 (C): ----- 0.200 ----- ----- ----- -0.044 RESID 7 (G): ----- ----- ----- ----- ----- 0.404 RESID 8 (N): ----- -0.134 ----- ----- ----- 0.207 RESID 9 (S): ----- -0.141 ----- ----- ----- 0.164 RESID 10 (K): ----- -0.865 ----- ----- ----- 0.296 RESID 11 (G): ----- ----- ----- ----- ----- -0.349 RESID 12 (I): ----- 0.246 ----- ----- ----- 0.182 RESID 13 (Y): ----- 0.243 ----- ----- ----- 0.311 RESID 14 (W): ----- -0.331 ----- ----- ----- 0.128 RESID 15 (F): ----- -0.405 ----- ----- ----- -0.935 RESID 16 (Y): ----- 0.096 ----- ----- ----- -0.266 RESID 17 (R): ----- 0.282 ----- ----- ----- -0.767 RESID 18 (P): ----- -0.045 ----- ----- ----- ----- RESID 19 (S): ----- -0.005 ----- ----- ----- -0.482 RESID 20 (C): ----- -0.274 ----- ----- ----- 0.087 RESID 21 (P): ----- -0.107 ----- ----- ----- ----- RESID 22 (T): ----- -0.009 ----- ----- ----- 0.345 RESID 23 (D): ----- 0.049 ----- ----- ----- 0.029 RESID 24 (R): ----- -0.006 ----- ----- ----- 0.458 RESID 25 (G): ----- ----- ----- ----- ----- 0.094 RESID 26 (Y): ----- 0.218 ----- ----- ----- 0.211 RESID 27 (T): ----- 0.080 ----- ----- ----- 1.188 RESID 28 (G): ----- ----- ----- ----- ----- 0.584 RESID 29 (S): ----- 0.128 ----- ----- ----- -0.114 RESID 30 (C): ----- 0.080 ----- ----- ----- -0.389 RESID 31 (R): ----- 0.387 ----- ----- ----- -0.067 RESID 32 (Y): ----- -0.125 ----- ----- ----- -0.130 RESID 33 (F): ----- -0.128 ----- ----- ----- 0.792 RESID 34 (L): ----- 0.241 ----- ----- ----- -0.020 RESID 35 (G): ----- ----- ----- ----- ----- 0.518 RESID 36 (T): ----- -0.118 ----- ----- ----- -0.103 RESID 37 (C): ----- -0.336 ----- ----- ----- 0.457 RESID 38 (C): ----- -0.110 ----- ----- ----- -0.615 RESID 39 (T): ----- -0.224 ----- ----- ----- -0.818 RESID 40 (P): ----- 0.451 ----- ----- ----- ----- RESID 41 (A): ----- -0.126 ----- ----- ----- -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: 0.341 ppm Count: 45 Average Difference: 0.113 +/- 0.325 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: 0.480 ppm Count: 37 Average Difference: 0.019 +/- 0.487 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.507 -0.121 RESID 2 (T): H 8.287 8.287 8.263 0.024 RESID 3 (A): HA 4.548 4.548 4.869 -0.321 RESID 3 (A): H 8.466 8.466 8.318 0.148 RESID 4 (C): HA 4.541 4.541 4.977 -0.436 RESID 4 (C): H 7.772 7.772 8.568 -0.796 RESID 5 (S): HA 4.936 4.936 5.207 -0.271 RESID 5 (S): H 7.268 7.268 8.230 -0.962 RESID 6 (C): HA 4.892 4.892 4.645 0.247 RESID 6 (C): H 8.318 8.318 8.575 -0.257 RESID 7 (G): H 9.043 9.043 8.225 0.818 RESID 8 (N): HA 4.742 4.742 4.936 -0.194 RESID 8 (N): H 8.919 8.919 8.424 0.495 RESID 9 (S): HA 4.597 4.597 4.749 -0.152 RESID 9 (S): H 7.987 7.987 7.797 0.190 RESID 10 (K): HA 4.348 4.348 5.178 -0.830 RESID 10 (K): H 8.620 8.620 8.292 0.328 RESID 11 (G): H 8.420 8.420 8.750 -0.330 RESID 12 (I): HA 4.726 4.726 4.446 0.280 RESID 12 (I): H 8.740 8.740 8.560 0.180 RESID 13 (Y): HA 4.754 4.754 4.626 0.128 RESID 13 (Y): H 8.682 8.682 8.457 0.225 RESID 14 (W): HA 4.278 4.278 4.657 -0.379 RESID 14 (W): H 9.276 9.276 9.198 0.078 RESID 15 (F): HA 3.836 3.836 4.522 -0.686 RESID 15 (F): H 7.794 7.794 8.774 -0.980 RESID 16 (Y): HA 4.244 4.244 4.188 0.056 RESID 16 (Y): H 8.599 8.599 8.480 0.119 RESID 17 (R): HA 5.002 5.002 4.758 0.244 RESID 17 (R): H 7.355 7.355 8.226 -0.871 RESID 18 (P): HA 4.424 4.424 4.462 -0.038 RESID 19 (S): HA 4.489 4.489 4.588 -0.099 RESID 19 (S): H 7.154 7.154 7.709 -0.555 RESID 20 (C): HA 4.088 4.088 4.184 -0.096 RESID 20 (C): H 8.697 8.697 8.671 0.026 RESID 21 (P): HA 4.349 4.349 4.440 -0.091 RESID 22 (T): HA 4.215 4.215 4.261 -0.046 RESID 22 (T): H 8.515 8.515 8.272 0.243 RESID 23 (D): HA 4.649 4.649 4.602 0.047 RESID 23 (D): H 8.576 8.576 8.372 0.204 RESID 24 (R): HA 4.379 4.379 4.366 0.013 RESID 24 (R): H 8.134 8.134 7.696 0.438 RESID 25 (G): H 8.262 8.262 8.197 0.065 RESID 26 (Y): HA 4.835 4.835 4.596 0.239 RESID 26 (Y): H 7.786 7.786 7.496 0.290 RESID 27 (T): HA 4.573 4.573 4.530 0.043 RESID 27 (T): H 9.713 9.713 8.680 1.033 RESID 28 (G): H 8.365 8.365 7.795 0.570 RESID 29 (S): HA 5.548 5.548 5.604 -0.056 RESID 29 (S): H 8.085 8.085 8.235 -0.150 RESID 30 (C): HA 4.944 4.944 4.766 0.178 RESID 30 (C): H 8.745 8.745 9.102 -0.357 RESID 31 (R): HA 4.448 4.448 4.120 0.328 RESID 31 (R): H 8.694 8.694 8.792 -0.098 RESID 32 (Y): HA 4.486 4.486 4.650 -0.164 RESID 32 (Y): H 8.230 8.230 8.407 -0.177 RESID 33 (F): HA 4.038 4.038 4.239 -0.201 RESID 33 (F): H 8.581 8.581 7.921 0.660 RESID 34 (L): HA 4.523 4.523 4.629 -0.106 RESID 34 (L): H 7.972 7.972 8.150 -0.178 RESID 35 (G): H 8.290 8.290 7.500 0.790 RESID 36 (T): HA 4.792 4.792 5.023 -0.231 RESID 36 (T): H 8.408 8.408 8.659 -0.251 RESID 37 (C): HA 5.070 5.070 5.396 -0.326 RESID 37 (C): H 9.382 9.382 8.878 0.504 RESID 38 (C): HA 4.626 4.626 4.860 -0.234 RESID 38 (C): H 8.664 8.664 9.277 -0.613 RESID 39 (T): HA 4.707 4.707 4.968 -0.261 RESID 39 (T): H 8.337 8.337 9.243 -0.906 RESID 40 (P): HA 4.947 4.947 4.541 0.406 RESID 41 (A): HA 4.209 4.209 4.357 -0.148 RESID 41 (A): H 7.610 7.610 7.860 -0.250 N HA C CA CB H RESID 3 (A): ----- -0.321 ----- ----- ----- 0.148 RESID 4 (C): ----- -0.436 ----- ----- ----- -0.796 RESID 5 (S): ----- -0.271 ----- ----- ----- -0.962 RESID 6 (C): ----- 0.247 ----- ----- ----- -0.257 RESID 7 (G): ----- ----- ----- ----- ----- 0.818 RESID 8 (N): ----- -0.194 ----- ----- ----- 0.495 RESID 9 (S): ----- -0.152 ----- ----- ----- 0.190 RESID 10 (K): ----- -0.830 ----- ----- ----- 0.328 RESID 11 (G): ----- ----- ----- ----- ----- -0.330 RESID 12 (I): ----- 0.280 ----- ----- ----- 0.180 RESID 13 (Y): ----- 0.128 ----- ----- ----- 0.225 RESID 14 (W): ----- -0.379 ----- ----- ----- 0.078 RESID 15 (F): ----- -0.686 ----- ----- ----- -0.980 RESID 16 (Y): ----- 0.056 ----- ----- ----- 0.119 RESID 17 (R): ----- 0.244 ----- ----- ----- -0.871 RESID 18 (P): ----- -0.038 ----- ----- ----- ----- RESID 19 (S): ----- -0.099 ----- ----- ----- -0.555 RESID 20 (C): ----- -0.096 ----- ----- ----- 0.026 RESID 21 (P): ----- -0.091 ----- ----- ----- ----- RESID 22 (T): ----- -0.046 ----- ----- ----- 0.243 RESID 23 (D): ----- 0.047 ----- ----- ----- 0.204 RESID 24 (R): ----- 0.013 ----- ----- ----- 0.438 RESID 25 (G): ----- ----- ----- ----- ----- 0.065 RESID 26 (Y): ----- 0.239 ----- ----- ----- 0.290 RESID 27 (T): ----- 0.043 ----- ----- ----- 1.033 RESID 28 (G): ----- ----- ----- ----- ----- 0.570 RESID 29 (S): ----- -0.056 ----- ----- ----- -0.150 RESID 30 (C): ----- 0.178 ----- ----- ----- -0.357 RESID 31 (R): ----- 0.328 ----- ----- ----- -0.098 RESID 32 (Y): ----- -0.164 ----- ----- ----- -0.177 RESID 33 (F): ----- -0.201 ----- ----- ----- 0.660 RESID 34 (L): ----- -0.106 ----- ----- ----- -0.178 RESID 35 (G): ----- ----- ----- ----- ----- 0.790 RESID 36 (T): ----- -0.231 ----- ----- ----- -0.251 RESID 37 (C): ----- -0.326 ----- ----- ----- 0.504 RESID 38 (C): ----- -0.234 ----- ----- ----- -0.613 RESID 39 (T): ----- -0.261 ----- ----- ----- -0.906 RESID 40 (P): ----- 0.406 ----- ----- ----- ----- RESID 41 (A): ----- -0.148 ----- ----- ----- -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: 0.346 ppm Count: 45 Average Difference: 0.129 +/- 0.324 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: 0.509 ppm Count: 37 Average Difference: 0.008 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.386 4.386 4.572 -0.186 RESID 2 (T): H 8.287 8.287 8.104 0.183 RESID 3 (A): HA 4.548 4.548 4.918 -0.370 RESID 3 (A): H 8.466 8.466 8.401 0.065 RESID 4 (C): HA 4.541 4.541 4.995 -0.454 RESID 4 (C): H 7.772 7.772 8.765 -0.993 RESID 5 (S): HA 4.936 4.936 5.141 -0.205 RESID 5 (S): H 7.268 7.268 8.288 -1.020 RESID 6 (C): HA 4.892 4.892 4.647 0.245 RESID 6 (C): H 8.318 8.318 8.343 -0.025 RESID 7 (G): H 9.043 9.043 8.666 0.377 RESID 8 (N): HA 4.742 4.742 5.025 -0.283 RESID 8 (N): H 8.919 8.919 8.522 0.397 RESID 9 (S): HA 4.597 4.597 4.771 -0.174 RESID 9 (S): H 7.987 7.987 7.852 0.135 RESID 10 (K): HA 4.348 4.348 5.237 -0.889 RESID 10 (K): H 8.620 8.620 8.271 0.349 RESID 11 (G): H 8.420 8.420 8.732 -0.312 RESID 12 (I): HA 4.726 4.726 4.424 0.302 RESID 12 (I): H 8.740 8.740 8.554 0.186 RESID 13 (Y): HA 4.754 4.754 4.560 0.194 RESID 13 (Y): H 8.682 8.682 8.517 0.165 RESID 14 (W): HA 4.278 4.278 4.591 -0.313 RESID 14 (W): H 9.276 9.276 9.174 0.102 RESID 15 (F): HA 3.836 3.836 4.169 -0.333 RESID 15 (F): H 7.794 7.794 8.792 -0.998 RESID 16 (Y): HA 4.244 4.244 4.268 -0.024 RESID 16 (Y): H 8.599 8.599 8.643 -0.044 RESID 17 (R): HA 5.002 5.002 4.763 0.239 RESID 17 (R): H 7.355 7.355 8.245 -0.890 RESID 18 (P): HA 4.424 4.424 4.457 -0.033 RESID 19 (S): HA 4.489 4.489 4.567 -0.078 RESID 19 (S): H 7.154 7.154 7.770 -0.616 RESID 20 (C): HA 4.088 4.088 4.143 -0.055 RESID 20 (C): H 8.697 8.697 8.678 0.019 RESID 21 (P): HA 4.349 4.349 4.399 -0.050 RESID 22 (T): HA 4.215 4.215 4.303 -0.088 RESID 22 (T): H 8.515 8.515 8.017 0.498 RESID 23 (D): HA 4.649 4.649 4.626 0.023 RESID 23 (D): H 8.576 8.576 8.575 0.001 RESID 24 (R): HA 4.379 4.379 4.292 0.087 RESID 24 (R): H 8.134 8.134 7.574 0.560 RESID 25 (G): H 8.262 8.262 8.020 0.242 RESID 26 (Y): HA 4.835 4.835 4.616 0.219 RESID 26 (Y): H 7.786 7.786 7.507 0.279 RESID 27 (T): HA 4.573 4.573 4.537 0.036 RESID 27 (T): H 9.713 9.713 8.638 1.075 RESID 28 (G): H 8.365 8.365 7.811 0.554 RESID 29 (S): HA 5.548 5.548 5.529 0.019 RESID 29 (S): H 8.085 8.085 8.217 -0.132 RESID 30 (C): HA 4.944 4.944 4.853 0.091 RESID 30 (C): H 8.745 8.745 9.212 -0.467 RESID 31 (R): HA 4.448 4.448 4.070 0.378 RESID 31 (R): H 8.694 8.694 8.769 -0.075 RESID 32 (Y): HA 4.486 4.486 4.628 -0.142 RESID 32 (Y): H 8.230 8.230 8.315 -0.085 RESID 33 (F): HA 4.038 4.038 4.123 -0.085 RESID 33 (F): H 8.581 8.581 7.963 0.618 RESID 34 (L): HA 4.523 4.523 4.274 0.249 RESID 34 (L): H 7.972 7.972 8.183 -0.211 RESID 35 (G): H 8.290 8.290 7.741 0.549 RESID 36 (T): HA 4.792 4.792 4.924 -0.132 RESID 36 (T): H 8.408 8.408 8.519 -0.111 RESID 37 (C): HA 5.070 5.070 5.361 -0.291 RESID 37 (C): H 9.382 9.382 8.932 0.450 RESID 38 (C): HA 4.626 4.626 4.882 -0.256 RESID 38 (C): H 8.664 8.664 9.401 -0.737 RESID 39 (T): HA 4.707 4.707 4.902 -0.195 RESID 39 (T): H 8.337 8.337 9.168 -0.831 RESID 40 (P): HA 4.947 4.947 4.500 0.447 RESID 41 (A): HA 4.209 4.209 4.309 -0.100 RESID 41 (A): H 7.610 7.610 7.966 -0.356 N HA C CA CB H RESID 3 (A): ----- -0.370 ----- ----- ----- 0.065 RESID 4 (C): ----- -0.454 ----- ----- ----- -0.993 RESID 5 (S): ----- -0.205 ----- ----- ----- -1.020 RESID 6 (C): ----- 0.245 ----- ----- ----- -0.025 RESID 7 (G): ----- ----- ----- ----- ----- 0.377 RESID 8 (N): ----- -0.283 ----- ----- ----- 0.397 RESID 9 (S): ----- -0.174 ----- ----- ----- 0.135 RESID 10 (K): ----- -0.889 ----- ----- ----- 0.349 RESID 11 (G): ----- ----- ----- ----- ----- -0.312 RESID 12 (I): ----- 0.302 ----- ----- ----- 0.186 RESID 13 (Y): ----- 0.194 ----- ----- ----- 0.165 RESID 14 (W): ----- -0.313 ----- ----- ----- 0.102 RESID 15 (F): ----- -0.333 ----- ----- ----- -0.998 RESID 16 (Y): ----- -0.024 ----- ----- ----- -0.044 RESID 17 (R): ----- 0.239 ----- ----- ----- -0.890 RESID 18 (P): ----- -0.033 ----- ----- ----- ----- RESID 19 (S): ----- -0.078 ----- ----- ----- -0.616 RESID 20 (C): ----- -0.055 ----- ----- ----- 0.019 RESID 21 (P): ----- -0.050 ----- ----- ----- ----- RESID 22 (T): ----- -0.088 ----- ----- ----- 0.498 RESID 23 (D): ----- 0.023 ----- ----- ----- 0.001 RESID 24 (R): ----- 0.087 ----- ----- ----- 0.560 RESID 25 (G): ----- ----- ----- ----- ----- 0.242 RESID 26 (Y): ----- 0.219 ----- ----- ----- 0.279 RESID 27 (T): ----- 0.036 ----- ----- ----- 1.075 RESID 28 (G): ----- ----- ----- ----- ----- 0.554 RESID 29 (S): ----- 0.019 ----- ----- ----- -0.132 RESID 30 (C): ----- 0.091 ----- ----- ----- -0.467 RESID 31 (R): ----- 0.378 ----- ----- ----- -0.075 RESID 32 (Y): ----- -0.142 ----- ----- ----- -0.085 RESID 33 (F): ----- -0.085 ----- ----- ----- 0.618 RESID 34 (L): ----- 0.249 ----- ----- ----- -0.211 RESID 35 (G): ----- ----- ----- ----- ----- 0.549 RESID 36 (T): ----- -0.132 ----- ----- ----- -0.111 RESID 37 (C): ----- -0.291 ----- ----- ----- 0.450 RESID 38 (C): ----- -0.256 ----- ----- ----- -0.737 RESID 39 (T): ----- -0.195 ----- ----- ----- -0.831 RESID 40 (P): ----- 0.447 ----- ----- ----- ----- RESID 41 (A): ----- -0.100 ----- ----- ----- -0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: 0.113 +/- 0.319 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: 0.508 ppm Count: 37 Average Difference: 0.030 +/- 0.514 ppm