For BMRB entry 18350: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.273 0.134 RESID 2 (K): H 8.521 8.521 8.475 0.046 RESID 3 (C): HA 4.554 4.554 4.786 -0.232 RESID 3 (C): H 8.777 8.777 8.237 0.540 RESID 4 (N): HA 4.753 4.753 4.605 0.148 RESID 4 (N): H 8.510 8.510 8.088 0.422 RESID 5 (F): HA 4.587 4.587 4.521 0.066 RESID 5 (F): H 8.325 8.325 7.706 0.619 RESID 6 (L): HA 4.174 4.174 4.021 0.153 RESID 6 (L): H 8.392 8.392 8.930 -0.538 RESID 7 (C): HA 4.187 4.187 4.458 -0.271 RESID 7 (C): H 8.312 8.312 8.393 -0.081 RESID 8 (K): HA 4.222 4.222 5.086 -0.864 RESID 8 (K): H 8.825 8.825 7.851 0.974 RESID 9 (L): HA 4.168 4.168 4.623 -0.455 RESID 9 (L): H 8.446 8.446 8.354 0.092 RESID 10 (K): HA 4.605 4.605 4.386 0.219 RESID 10 (K): H 7.128 7.128 8.445 -1.317 RESID 11 (E): HA 4.021 4.021 4.218 -0.197 RESID 11 (E): H 8.326 8.326 8.108 0.218 RESID 12 (K): HA 4.163 4.163 4.532 -0.369 RESID 12 (K): H 7.321 7.321 8.048 -0.727 RESID 13 (L): HA 4.189 4.189 5.145 -0.956 RESID 13 (L): H 7.641 7.641 7.687 -0.046 RESID 14 (R): HA 4.246 4.246 4.490 -0.244 RESID 14 (R): H 7.713 7.713 8.366 -0.653 RESID 15 (T): HA 4.201 4.201 4.500 -0.299 RESID 15 (T): H 8.441 8.441 7.900 0.541 RESID 16 (V): HA 4.223 4.223 4.276 -0.053 RESID 16 (V): H 7.748 7.748 7.841 -0.093 RESID 17 (I): HA 4.112 4.112 4.016 0.096 RESID 17 (I): H 8.508 8.508 8.055 0.453 RESID 18 (T): HA 4.436 4.436 4.755 -0.319 RESID 18 (T): H 8.411 8.411 8.082 0.329 RESID 19 (S): HA 4.384 4.384 4.852 -0.468 RESID 19 (S): H 8.609 8.609 8.037 0.572 RESID 20 (H): HA 4.480 4.480 4.618 -0.138 RESID 20 (H): H 8.859 8.859 9.159 -0.300 RESID 21 (I): HA 4.139 4.139 4.251 -0.112 RESID 21 (I): H 8.259 8.259 7.640 0.619 RESID 22 (D): HA 4.462 4.462 4.458 0.004 RESID 22 (D): H 8.446 8.446 8.302 0.144 RESID 23 (K): HA 4.248 4.248 4.053 0.195 RESID 23 (K): H 7.412 7.412 8.672 -1.260 RESID 24 (V): HA 4.255 4.255 3.921 0.334 RESID 24 (V): H 7.641 7.641 8.378 -0.737 RESID 25 (L): HA 4.443 4.443 4.238 0.205 RESID 25 (L): H 8.421 8.421 7.921 0.500 RESID 26 (R): HA 4.759 4.759 4.721 0.038 RESID 26 (R): H 8.479 8.479 8.320 0.159 RESID 27 (P): HA 4.322 4.322 4.375 -0.053 RESID 28 (Q): HA 4.524 4.524 4.316 0.208 RESID 28 (Q): H 8.518 8.518 8.271 0.247 N HA C CA CB H RESID 3 (C): ----- -0.232 ----- ----- ----- 0.540 RESID 4 (N): ----- 0.148 ----- ----- ----- 0.422 RESID 5 (F): ----- 0.066 ----- ----- ----- 0.619 RESID 6 (L): ----- 0.153 ----- ----- ----- -0.538 RESID 7 (C): ----- -0.271 ----- ----- ----- -0.081 RESID 8 (K): ----- -0.864 ----- ----- ----- 0.974 RESID 9 (L): ----- -0.455 ----- ----- ----- 0.092 RESID 10 (K): ----- 0.219 ----- ----- ----- -1.317 RESID 11 (E): ----- -0.197 ----- ----- ----- 0.218 RESID 12 (K): ----- -0.369 ----- ----- ----- -0.727 RESID 13 (L): ----- -0.956 ----- ----- ----- -0.046 RESID 14 (R): ----- -0.244 ----- ----- ----- -0.653 RESID 15 (T): ----- -0.299 ----- ----- ----- 0.541 RESID 16 (V): ----- -0.053 ----- ----- ----- -0.093 RESID 17 (I): ----- 0.096 ----- ----- ----- 0.453 RESID 18 (T): ----- -0.319 ----- ----- ----- 0.329 RESID 19 (S): ----- -0.468 ----- ----- ----- 0.572 RESID 20 (H): ----- -0.138 ----- ----- ----- -0.300 RESID 21 (I): ----- -0.112 ----- ----- ----- 0.619 RESID 22 (D): ----- 0.004 ----- ----- ----- 0.144 RESID 23 (K): ----- 0.195 ----- ----- ----- -1.260 RESID 24 (V): ----- 0.334 ----- ----- ----- -0.737 RESID 25 (L): ----- 0.205 ----- ----- ----- 0.500 RESID 26 (R): ----- 0.038 ----- ----- ----- 0.159 RESID 27 (P): ----- -0.053 ----- ----- ----- ----- RESID 28 (Q): ----- 0.208 ----- ----- ----- 0.247 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: 27 Average Difference: 0.120 +/- 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: 0.580 ppm Count: 26 Average Difference: -0.028 +/- 0.591 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.872 -0.465 RESID 2 (K): H 8.521 8.521 7.587 0.934 RESID 3 (C): HA 4.554 4.554 4.542 0.012 RESID 3 (C): H 8.777 8.777 8.457 0.320 RESID 4 (N): HA 4.753 4.753 4.798 -0.045 RESID 4 (N): H 8.510 8.510 8.079 0.431 RESID 5 (F): HA 4.587 4.587 4.472 0.115 RESID 5 (F): H 8.325 8.325 7.606 0.719 RESID 6 (L): HA 4.174 4.174 4.149 0.025 RESID 6 (L): H 8.392 8.392 8.336 0.056 RESID 7 (C): HA 4.187 4.187 4.468 -0.281 RESID 7 (C): H 8.312 8.312 8.474 -0.162 RESID 8 (K): HA 4.222 4.222 4.955 -0.733 RESID 8 (K): H 8.825 8.825 8.473 0.352 RESID 9 (L): HA 4.168 4.168 4.618 -0.450 RESID 9 (L): H 8.446 8.446 8.080 0.366 RESID 10 (K): HA 4.605 4.605 3.911 0.694 RESID 10 (K): H 7.128 7.128 8.654 -1.526 RESID 11 (E): HA 4.021 4.021 4.115 -0.094 RESID 11 (E): H 8.326 8.326 8.431 -0.105 RESID 12 (K): HA 4.163 4.163 4.551 -0.388 RESID 12 (K): H 7.321 7.321 8.621 -1.300 RESID 13 (L): HA 4.189 4.189 4.010 0.179 RESID 13 (L): H 7.641 7.641 9.209 -1.568 RESID 14 (R): HA 4.246 4.246 4.584 -0.338 RESID 14 (R): H 7.713 7.713 9.392 -1.679 RESID 15 (T): HA 4.201 4.201 4.031 0.170 RESID 15 (T): H 8.441 8.441 7.915 0.526 RESID 16 (V): HA 4.223 4.223 4.149 0.074 RESID 16 (V): H 7.748 7.748 8.028 -0.280 RESID 17 (I): HA 4.112 4.112 4.025 0.087 RESID 17 (I): H 8.508 8.508 8.269 0.239 RESID 18 (T): HA 4.436 4.436 4.271 0.165 RESID 18 (T): H 8.411 8.411 8.031 0.380 RESID 19 (S): HA 4.384 4.384 4.488 -0.104 RESID 19 (S): H 8.609 8.609 7.977 0.632 RESID 20 (H): HA 4.480 4.480 4.544 -0.064 RESID 20 (H): H 8.859 8.859 7.552 1.307 RESID 21 (I): HA 4.139 4.139 3.894 0.245 RESID 21 (I): H 8.259 8.259 7.979 0.280 RESID 22 (D): HA 4.462 4.462 4.343 0.119 RESID 22 (D): H 8.446 8.446 7.662 0.784 RESID 23 (K): HA 4.248 4.248 4.376 -0.128 RESID 23 (K): H 7.412 7.412 8.313 -0.901 RESID 24 (V): HA 4.255 4.255 3.650 0.605 RESID 24 (V): H 7.641 7.641 7.966 -0.325 RESID 25 (L): HA 4.443 4.443 4.482 -0.039 RESID 25 (L): H 8.421 8.421 9.477 -1.056 RESID 26 (R): HA 4.759 4.759 4.667 0.092 RESID 26 (R): H 8.479 8.479 8.483 -0.004 RESID 27 (P): HA 4.322 4.322 4.457 -0.135 RESID 28 (Q): HA 4.524 4.524 4.569 -0.045 RESID 28 (Q): H 8.518 8.518 8.597 -0.079 N HA C CA CB H RESID 3 (C): ----- 0.012 ----- ----- ----- 0.320 RESID 4 (N): ----- -0.045 ----- ----- ----- 0.431 RESID 5 (F): ----- 0.115 ----- ----- ----- 0.719 RESID 6 (L): ----- 0.025 ----- ----- ----- 0.056 RESID 7 (C): ----- -0.281 ----- ----- ----- -0.162 RESID 8 (K): ----- -0.733 ----- ----- ----- 0.352 RESID 9 (L): ----- -0.450 ----- ----- ----- 0.366 RESID 10 (K): ----- 0.694 ----- ----- ----- -1.526 RESID 11 (E): ----- -0.094 ----- ----- ----- -0.105 RESID 12 (K): ----- -0.388 ----- ----- ----- -1.300 RESID 13 (L): ----- 0.179 ----- ----- ----- -1.568 RESID 14 (R): ----- -0.338 ----- ----- ----- -1.679 RESID 15 (T): ----- 0.170 ----- ----- ----- 0.526 RESID 16 (V): ----- 0.074 ----- ----- ----- -0.280 RESID 17 (I): ----- 0.087 ----- ----- ----- 0.239 RESID 18 (T): ----- 0.165 ----- ----- ----- 0.380 RESID 19 (S): ----- -0.104 ----- ----- ----- 0.632 RESID 20 (H): ----- -0.064 ----- ----- ----- 1.307 RESID 21 (I): ----- 0.245 ----- ----- ----- 0.280 RESID 22 (D): ----- 0.119 ----- ----- ----- 0.784 RESID 23 (K): ----- -0.128 ----- ----- ----- -0.901 RESID 24 (V): ----- 0.605 ----- ----- ----- -0.325 RESID 25 (L): ----- -0.039 ----- ----- ----- -1.056 RESID 26 (R): ----- 0.092 ----- ----- ----- -0.004 RESID 27 (P): ----- -0.135 ----- ----- ----- ----- RESID 28 (Q): ----- -0.045 ----- ----- ----- -0.079 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 27 Average Difference: 0.027 +/- 0.303 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: 0.801 ppm Count: 26 Average Difference: 0.064 +/- 0.814 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.426 -0.019 RESID 2 (K): H 8.521 8.521 8.349 0.172 RESID 3 (C): HA 4.554 4.554 4.485 0.069 RESID 3 (C): H 8.777 8.777 8.494 0.283 RESID 4 (N): HA 4.753 4.753 4.269 0.484 RESID 4 (N): H 8.510 8.510 8.170 0.340 RESID 5 (F): HA 4.587 4.587 4.772 -0.185 RESID 5 (F): H 8.325 8.325 7.066 1.259 RESID 6 (L): HA 4.174 4.174 4.242 -0.068 RESID 6 (L): H 8.392 8.392 8.853 -0.461 RESID 7 (C): HA 4.187 4.187 4.534 -0.347 RESID 7 (C): H 8.312 8.312 8.442 -0.130 RESID 8 (K): HA 4.222 4.222 4.570 -0.348 RESID 8 (K): H 8.825 8.825 8.089 0.736 RESID 9 (L): HA 4.168 4.168 4.132 0.036 RESID 9 (L): H 8.446 8.446 8.213 0.233 RESID 10 (K): HA 4.605 4.605 4.878 -0.273 RESID 10 (K): H 7.128 7.128 7.652 -0.524 RESID 11 (E): HA 4.021 4.021 4.585 -0.564 RESID 11 (E): H 8.326 8.326 8.520 -0.194 RESID 12 (K): HA 4.163 4.163 4.386 -0.223 RESID 12 (K): H 7.321 7.321 8.472 -1.151 RESID 13 (L): HA 4.189 4.189 4.041 0.148 RESID 13 (L): H 7.641 7.641 8.574 -0.933 RESID 14 (R): HA 4.246 4.246 4.650 -0.404 RESID 14 (R): H 7.713 7.713 9.115 -1.402 RESID 15 (T): HA 4.201 4.201 4.476 -0.275 RESID 15 (T): H 8.441 8.441 7.755 0.686 RESID 16 (V): HA 4.223 4.223 3.817 0.406 RESID 16 (V): H 7.748 7.748 8.407 -0.659 RESID 17 (I): HA 4.112 4.112 3.810 0.302 RESID 17 (I): H 8.508 8.508 8.084 0.424 RESID 18 (T): HA 4.436 4.436 4.510 -0.074 RESID 18 (T): H 8.411 8.411 7.976 0.435 RESID 19 (S): HA 4.384 4.384 4.379 0.005 RESID 19 (S): H 8.609 8.609 8.473 0.136 RESID 20 (H): HA 4.480 4.480 4.420 0.060 RESID 20 (H): H 8.859 8.859 7.572 1.287 RESID 21 (I): HA 4.139 4.139 4.058 0.081 RESID 21 (I): H 8.259 8.259 7.414 0.845 RESID 22 (D): HA 4.462 4.462 4.447 0.015 RESID 22 (D): H 8.446 8.446 7.822 0.624 RESID 23 (K): HA 4.248 4.248 4.148 0.100 RESID 23 (K): H 7.412 7.412 8.536 -1.124 RESID 24 (V): HA 4.255 4.255 4.294 -0.039 RESID 24 (V): H 7.641 7.641 7.966 -0.325 RESID 25 (L): HA 4.443 4.443 4.009 0.434 RESID 25 (L): H 8.421 8.421 7.871 0.550 RESID 26 (R): HA 4.759 4.759 4.406 0.353 RESID 26 (R): H 8.479 8.479 9.258 -0.779 RESID 27 (P): HA 4.322 4.322 4.315 0.007 RESID 28 (Q): HA 4.524 4.524 4.523 0.001 RESID 28 (Q): H 8.518 8.518 8.205 0.313 N HA C CA CB H RESID 3 (C): ----- 0.069 ----- ----- ----- 0.283 RESID 4 (N): ----- 0.484 ----- ----- ----- 0.340 RESID 5 (F): ----- -0.185 ----- ----- ----- 1.259 RESID 6 (L): ----- -0.068 ----- ----- ----- -0.461 RESID 7 (C): ----- -0.347 ----- ----- ----- -0.130 RESID 8 (K): ----- -0.348 ----- ----- ----- 0.736 RESID 9 (L): ----- 0.036 ----- ----- ----- 0.233 RESID 10 (K): ----- -0.273 ----- ----- ----- -0.524 RESID 11 (E): ----- -0.564 ----- ----- ----- -0.194 RESID 12 (K): ----- -0.223 ----- ----- ----- -1.151 RESID 13 (L): ----- 0.148 ----- ----- ----- -0.933 RESID 14 (R): ----- -0.404 ----- ----- ----- -1.402 RESID 15 (T): ----- -0.275 ----- ----- ----- 0.686 RESID 16 (V): ----- 0.406 ----- ----- ----- -0.659 RESID 17 (I): ----- 0.302 ----- ----- ----- 0.424 RESID 18 (T): ----- -0.074 ----- ----- ----- 0.435 RESID 19 (S): ----- 0.005 ----- ----- ----- 0.136 RESID 20 (H): ----- 0.060 ----- ----- ----- 1.287 RESID 21 (I): ----- 0.081 ----- ----- ----- 0.845 RESID 22 (D): ----- 0.015 ----- ----- ----- 0.624 RESID 23 (K): ----- 0.100 ----- ----- ----- -1.124 RESID 24 (V): ----- -0.039 ----- ----- ----- -0.325 RESID 25 (L): ----- 0.434 ----- ----- ----- 0.550 RESID 26 (R): ----- 0.353 ----- ----- ----- -0.779 RESID 27 (P): ----- 0.007 ----- ----- ----- ----- RESID 28 (Q): ----- 0.001 ----- ----- ----- 0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 27 Average Difference: 0.012 +/- 0.264 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: 0.722 ppm Count: 26 Average Difference: -0.025 +/- 0.735 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.496 -0.089 RESID 2 (K): H 8.521 8.521 8.481 0.040 RESID 3 (C): HA 4.554 4.554 4.331 0.223 RESID 3 (C): H 8.777 8.777 8.105 0.671 RESID 4 (N): HA 4.753 4.753 4.637 0.116 RESID 4 (N): H 8.510 8.510 8.278 0.232 RESID 5 (F): HA 4.587 4.587 4.689 -0.102 RESID 5 (F): H 8.325 8.325 7.519 0.806 RESID 6 (L): HA 4.174 4.174 4.345 -0.171 RESID 6 (L): H 8.392 8.392 8.780 -0.388 RESID 7 (C): HA 4.187 4.187 4.364 -0.177 RESID 7 (C): H 8.312 8.312 8.207 0.105 RESID 8 (K): HA 4.222 4.222 4.879 -0.657 RESID 8 (K): H 8.825 8.825 7.801 1.024 RESID 9 (L): HA 4.168 4.168 4.357 -0.189 RESID 9 (L): H 8.446 8.446 8.148 0.298 RESID 10 (K): HA 4.605 4.605 4.301 0.304 RESID 10 (K): H 7.128 7.128 8.224 -1.096 RESID 11 (E): HA 4.021 4.021 4.220 -0.199 RESID 11 (E): H 8.326 8.326 7.894 0.432 RESID 12 (K): HA 4.163 4.163 4.375 -0.212 RESID 12 (K): H 7.321 7.321 8.594 -1.273 RESID 13 (L): HA 4.189 4.189 4.094 0.095 RESID 13 (L): H 7.641 7.641 8.499 -0.858 RESID 14 (R): HA 4.246 4.246 4.290 -0.044 RESID 14 (R): H 7.713 7.713 8.439 -0.726 RESID 15 (T): HA 4.201 4.201 4.434 -0.233 RESID 15 (T): H 8.441 8.441 8.018 0.423 RESID 16 (V): HA 4.223 4.223 4.461 -0.238 RESID 16 (V): H 7.748 7.748 8.042 -0.294 RESID 17 (I): HA 4.112 4.112 4.505 -0.393 RESID 17 (I): H 8.508 8.508 8.054 0.454 RESID 18 (T): HA 4.436 4.436 4.546 -0.110 RESID 18 (T): H 8.411 8.411 7.939 0.472 RESID 19 (S): HA 4.384 4.384 5.058 -0.674 RESID 19 (S): H 8.609 8.609 7.755 0.854 RESID 20 (H): HA 4.480 4.480 5.135 -0.654 RESID 20 (H): H 8.859 8.859 8.298 0.561 RESID 21 (I): HA 4.139 4.139 4.140 -0.001 RESID 21 (I): H 8.259 8.259 7.717 0.542 RESID 22 (D): HA 4.462 4.462 4.610 -0.148 RESID 22 (D): H 8.446 8.446 7.787 0.659 RESID 23 (K): HA 4.248 4.248 4.251 -0.003 RESID 23 (K): H 7.412 7.412 8.580 -1.168 RESID 24 (V): HA 4.255 4.255 3.782 0.473 RESID 24 (V): H 7.641 7.641 7.931 -0.290 RESID 25 (L): HA 4.443 4.443 4.432 0.011 RESID 25 (L): H 8.421 8.421 8.969 -0.548 RESID 26 (R): HA 4.759 4.759 4.592 0.167 RESID 26 (R): H 8.479 8.479 8.155 0.324 RESID 27 (P): HA 4.322 4.322 4.393 -0.071 RESID 28 (Q): HA 4.524 4.524 4.605 -0.081 RESID 28 (Q): H 8.518 8.518 8.742 -0.224 N HA C CA CB H RESID 3 (C): ----- 0.223 ----- ----- ----- 0.671 RESID 4 (N): ----- 0.116 ----- ----- ----- 0.232 RESID 5 (F): ----- -0.102 ----- ----- ----- 0.806 RESID 6 (L): ----- -0.171 ----- ----- ----- -0.388 RESID 7 (C): ----- -0.177 ----- ----- ----- 0.105 RESID 8 (K): ----- -0.657 ----- ----- ----- 1.024 RESID 9 (L): ----- -0.189 ----- ----- ----- 0.298 RESID 10 (K): ----- 0.304 ----- ----- ----- -1.096 RESID 11 (E): ----- -0.199 ----- ----- ----- 0.432 RESID 12 (K): ----- -0.212 ----- ----- ----- -1.273 RESID 13 (L): ----- 0.095 ----- ----- ----- -0.858 RESID 14 (R): ----- -0.044 ----- ----- ----- -0.726 RESID 15 (T): ----- -0.233 ----- ----- ----- 0.423 RESID 16 (V): ----- -0.238 ----- ----- ----- -0.294 RESID 17 (I): ----- -0.393 ----- ----- ----- 0.454 RESID 18 (T): ----- -0.110 ----- ----- ----- 0.472 RESID 19 (S): ----- -0.674 ----- ----- ----- 0.854 RESID 20 (H): ----- -0.654 ----- ----- ----- 0.561 RESID 21 (I): ----- -0.001 ----- ----- ----- 0.542 RESID 22 (D): ----- -0.148 ----- ----- ----- 0.659 RESID 23 (K): ----- -0.003 ----- ----- ----- -1.168 RESID 24 (V): ----- 0.473 ----- ----- ----- -0.290 RESID 25 (L): ----- 0.011 ----- ----- ----- -0.548 RESID 26 (R): ----- 0.167 ----- ----- ----- 0.324 RESID 27 (P): ----- -0.071 ----- ----- ----- ----- RESID 28 (Q): ----- -0.081 ----- ----- ----- -0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 27 Average Difference: 0.113 +/- 0.270 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: 0.653 ppm Count: 26 Average Difference: -0.040 +/- 0.665 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 3.923 0.484 RESID 2 (K): H 8.521 8.521 8.461 0.060 RESID 3 (C): HA 4.554 4.554 4.494 0.060 RESID 3 (C): H 8.777 8.777 8.349 0.428 RESID 4 (N): HA 4.753 4.753 4.293 0.460 RESID 4 (N): H 8.510 8.510 8.010 0.500 RESID 5 (F): HA 4.587 4.587 4.827 -0.240 RESID 5 (F): H 8.325 8.325 7.259 1.066 RESID 6 (L): HA 4.174 4.174 4.028 0.146 RESID 6 (L): H 8.392 8.392 8.673 -0.281 RESID 7 (C): HA 4.187 4.187 4.470 -0.283 RESID 7 (C): H 8.312 8.312 8.251 0.061 RESID 8 (K): HA 4.222 4.222 5.152 -0.930 RESID 8 (K): H 8.825 8.825 8.075 0.750 RESID 9 (L): HA 4.168 4.168 4.134 0.034 RESID 9 (L): H 8.446 8.446 8.151 0.295 RESID 10 (K): HA 4.605 4.605 4.549 0.056 RESID 10 (K): H 7.128 7.128 8.117 -0.989 RESID 11 (E): HA 4.021 4.021 4.415 -0.394 RESID 11 (E): H 8.326 8.326 8.572 -0.246 RESID 12 (K): HA 4.163 4.163 4.456 -0.293 RESID 12 (K): H 7.321 7.321 8.578 -1.257 RESID 13 (L): HA 4.189 4.189 3.913 0.276 RESID 13 (L): H 7.641 7.641 9.170 -1.529 RESID 14 (R): HA 4.246 4.246 4.618 -0.372 RESID 14 (R): H 7.713 7.713 8.963 -1.250 RESID 15 (T): HA 4.201 4.201 4.325 -0.124 RESID 15 (T): H 8.441 8.441 8.456 -0.015 RESID 16 (V): HA 4.223 4.223 4.310 -0.087 RESID 16 (V): H 7.748 7.748 7.968 -0.220 RESID 17 (I): HA 4.112 4.112 4.270 -0.158 RESID 17 (I): H 8.508 8.508 8.106 0.402 RESID 18 (T): HA 4.436 4.436 4.377 0.059 RESID 18 (T): H 8.411 8.411 8.055 0.356 RESID 19 (S): HA 4.384 4.384 4.477 -0.093 RESID 19 (S): H 8.609 8.609 8.464 0.145 RESID 20 (H): HA 4.480 4.480 4.633 -0.153 RESID 20 (H): H 8.859 8.859 7.904 0.955 RESID 21 (I): HA 4.139 4.139 4.104 0.035 RESID 21 (I): H 8.259 8.259 8.151 0.108 RESID 22 (D): HA 4.462 4.462 4.356 0.106 RESID 22 (D): H 8.446 8.446 8.067 0.379 RESID 23 (K): HA 4.248 4.248 4.250 -0.002 RESID 23 (K): H 7.412 7.412 8.353 -0.941 RESID 24 (V): HA 4.255 4.255 4.327 -0.072 RESID 24 (V): H 7.641 7.641 8.853 -1.212 RESID 25 (L): HA 4.443 4.443 4.024 0.419 RESID 25 (L): H 8.421 8.421 8.123 0.298 RESID 26 (R): HA 4.759 4.759 4.781 -0.022 RESID 26 (R): H 8.479 8.479 9.041 -0.562 RESID 27 (P): HA 4.322 4.322 4.404 -0.082 RESID 28 (Q): HA 4.524 4.524 3.982 0.542 RESID 28 (Q): H 8.518 8.518 8.946 -0.428 N HA C CA CB H RESID 3 (C): ----- 0.060 ----- ----- ----- 0.428 RESID 4 (N): ----- 0.460 ----- ----- ----- 0.500 RESID 5 (F): ----- -0.240 ----- ----- ----- 1.066 RESID 6 (L): ----- 0.146 ----- ----- ----- -0.281 RESID 7 (C): ----- -0.283 ----- ----- ----- 0.061 RESID 8 (K): ----- -0.930 ----- ----- ----- 0.750 RESID 9 (L): ----- 0.034 ----- ----- ----- 0.295 RESID 10 (K): ----- 0.056 ----- ----- ----- -0.989 RESID 11 (E): ----- -0.394 ----- ----- ----- -0.246 RESID 12 (K): ----- -0.293 ----- ----- ----- -1.257 RESID 13 (L): ----- 0.276 ----- ----- ----- -1.529 RESID 14 (R): ----- -0.372 ----- ----- ----- -1.250 RESID 15 (T): ----- -0.124 ----- ----- ----- -0.015 RESID 16 (V): ----- -0.087 ----- ----- ----- -0.220 RESID 17 (I): ----- -0.158 ----- ----- ----- 0.402 RESID 18 (T): ----- 0.059 ----- ----- ----- 0.356 RESID 19 (S): ----- -0.093 ----- ----- ----- 0.145 RESID 20 (H): ----- -0.153 ----- ----- ----- 0.955 RESID 21 (I): ----- 0.035 ----- ----- ----- 0.108 RESID 22 (D): ----- 0.106 ----- ----- ----- 0.379 RESID 23 (K): ----- -0.002 ----- ----- ----- -0.941 RESID 24 (V): ----- -0.072 ----- ----- ----- -1.212 RESID 25 (L): ----- 0.419 ----- ----- ----- 0.298 RESID 26 (R): ----- -0.022 ----- ----- ----- -0.562 RESID 27 (P): ----- -0.082 ----- ----- ----- ----- RESID 28 (Q): ----- 0.542 ----- ----- ----- -0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 27 Average Difference: 0.023 +/- 0.310 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: 0.712 ppm Count: 26 Average Difference: 0.120 +/- 0.716 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.580 -0.173 RESID 2 (K): H 8.521 8.521 7.849 0.672 RESID 3 (C): HA 4.554 4.554 4.276 0.278 RESID 3 (C): H 8.777 8.777 8.832 -0.055 RESID 4 (N): HA 4.753 4.753 4.603 0.150 RESID 4 (N): H 8.510 8.510 7.830 0.680 RESID 5 (F): HA 4.587 4.587 4.906 -0.319 RESID 5 (F): H 8.325 8.325 7.462 0.863 RESID 6 (L): HA 4.174 4.174 4.045 0.129 RESID 6 (L): H 8.392 8.392 8.832 -0.440 RESID 7 (C): HA 4.187 4.187 4.535 -0.348 RESID 7 (C): H 8.312 8.312 8.462 -0.150 RESID 8 (K): HA 4.222 4.222 4.735 -0.513 RESID 8 (K): H 8.825 8.825 7.933 0.892 RESID 9 (L): HA 4.168 4.168 4.302 -0.134 RESID 9 (L): H 8.446 8.446 8.234 0.212 RESID 10 (K): HA 4.605 4.605 4.481 0.124 RESID 10 (K): H 7.128 7.128 7.481 -0.352 RESID 11 (E): HA 4.021 4.021 4.527 -0.506 RESID 11 (E): H 8.326 8.326 8.606 -0.280 RESID 12 (K): HA 4.163 4.163 4.414 -0.251 RESID 12 (K): H 7.321 7.321 8.590 -1.269 RESID 13 (L): HA 4.189 4.189 4.113 0.076 RESID 13 (L): H 7.641 7.641 9.124 -1.483 RESID 14 (R): HA 4.246 4.246 4.566 -0.320 RESID 14 (R): H 7.713 7.713 8.684 -0.971 RESID 15 (T): HA 4.201 4.201 4.468 -0.267 RESID 15 (T): H 8.441 8.441 8.696 -0.255 RESID 16 (V): HA 4.223 4.223 4.226 -0.003 RESID 16 (V): H 7.748 7.748 7.821 -0.073 RESID 17 (I): HA 4.112 4.112 4.138 -0.026 RESID 17 (I): H 8.508 8.508 7.921 0.587 RESID 18 (T): HA 4.436 4.436 4.326 0.110 RESID 18 (T): H 8.411 8.411 8.079 0.332 RESID 19 (S): HA 4.384 4.384 4.515 -0.131 RESID 19 (S): H 8.609 8.609 8.289 0.320 RESID 20 (H): HA 4.480 4.480 4.504 -0.024 RESID 20 (H): H 8.859 8.859 7.203 1.656 RESID 21 (I): HA 4.139 4.139 4.332 -0.193 RESID 21 (I): H 8.259 8.259 7.646 0.613 RESID 22 (D): HA 4.462 4.462 4.769 -0.307 RESID 22 (D): H 8.446 8.446 8.220 0.226 RESID 23 (K): HA 4.248 4.248 4.282 -0.034 RESID 23 (K): H 7.412 7.412 8.611 -1.199 RESID 24 (V): HA 4.255 4.255 3.830 0.425 RESID 24 (V): H 7.641 7.641 7.997 -0.356 RESID 25 (L): HA 4.443 4.443 4.766 -0.323 RESID 25 (L): H 8.421 8.421 9.171 -0.750 RESID 26 (R): HA 4.759 4.759 4.619 0.140 RESID 26 (R): H 8.479 8.479 8.813 -0.334 RESID 27 (P): HA 4.322 4.322 5.281 -0.959 RESID 28 (Q): HA 4.524 4.524 4.446 0.078 RESID 28 (Q): H 8.518 8.518 9.079 -0.561 N HA C CA CB H RESID 3 (C): ----- 0.278 ----- ----- ----- -0.055 RESID 4 (N): ----- 0.150 ----- ----- ----- 0.680 RESID 5 (F): ----- -0.319 ----- ----- ----- 0.863 RESID 6 (L): ----- 0.129 ----- ----- ----- -0.440 RESID 7 (C): ----- -0.348 ----- ----- ----- -0.150 RESID 8 (K): ----- -0.513 ----- ----- ----- 0.892 RESID 9 (L): ----- -0.134 ----- ----- ----- 0.212 RESID 10 (K): ----- 0.124 ----- ----- ----- -0.352 RESID 11 (E): ----- -0.506 ----- ----- ----- -0.280 RESID 12 (K): ----- -0.251 ----- ----- ----- -1.269 RESID 13 (L): ----- 0.076 ----- ----- ----- -1.483 RESID 14 (R): ----- -0.320 ----- ----- ----- -0.971 RESID 15 (T): ----- -0.267 ----- ----- ----- -0.255 RESID 16 (V): ----- -0.003 ----- ----- ----- -0.073 RESID 17 (I): ----- -0.026 ----- ----- ----- 0.587 RESID 18 (T): ----- 0.110 ----- ----- ----- 0.332 RESID 19 (S): ----- -0.131 ----- ----- ----- 0.320 RESID 20 (H): ----- -0.024 ----- ----- ----- 1.656 RESID 21 (I): ----- -0.193 ----- ----- ----- 0.613 RESID 22 (D): ----- -0.307 ----- ----- ----- 0.226 RESID 23 (K): ----- -0.034 ----- ----- ----- -1.199 RESID 24 (V): ----- 0.425 ----- ----- ----- -0.356 RESID 25 (L): ----- -0.323 ----- ----- ----- -0.750 RESID 26 (R): ----- 0.140 ----- ----- ----- -0.334 RESID 27 (P): ----- -0.959 ----- ----- ----- ----- RESID 28 (Q): ----- 0.078 ----- ----- ----- -0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 27 Average Difference: 0.123 +/- 0.287 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: 0.734 ppm Count: 26 Average Difference: 0.057 +/- 0.747 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.539 -0.132 RESID 2 (K): H 8.521 8.521 8.470 0.051 RESID 3 (C): HA 4.554 4.554 4.402 0.152 RESID 3 (C): H 8.777 8.777 8.589 0.188 RESID 4 (N): HA 4.753 4.753 4.323 0.430 RESID 4 (N): H 8.510 8.510 8.165 0.345 RESID 5 (F): HA 4.587 4.587 4.817 -0.230 RESID 5 (F): H 8.325 8.325 7.207 1.118 RESID 6 (L): HA 4.174 4.174 3.959 0.215 RESID 6 (L): H 8.392 8.392 8.825 -0.433 RESID 7 (C): HA 4.187 4.187 4.500 -0.313 RESID 7 (C): H 8.312 8.312 8.718 -0.406 RESID 8 (K): HA 4.222 4.222 4.802 -0.580 RESID 8 (K): H 8.825 8.825 8.031 0.794 RESID 9 (L): HA 4.168 4.168 4.154 0.014 RESID 9 (L): H 8.446 8.446 8.200 0.246 RESID 10 (K): HA 4.605 4.605 4.401 0.204 RESID 10 (K): H 7.128 7.128 7.781 -0.653 RESID 11 (E): HA 4.021 4.021 4.702 -0.681 RESID 11 (E): H 8.326 8.326 9.682 -1.356 RESID 12 (K): HA 4.163 4.163 4.467 -0.304 RESID 12 (K): H 7.321 7.321 8.459 -1.138 RESID 13 (L): HA 4.189 4.189 4.025 0.164 RESID 13 (L): H 7.641 7.641 8.420 -0.779 RESID 14 (R): HA 4.246 4.246 4.585 -0.339 RESID 14 (R): H 7.713 7.713 8.849 -1.136 RESID 15 (T): HA 4.201 4.201 4.056 0.145 RESID 15 (T): H 8.441 8.441 8.313 0.128 RESID 16 (V): HA 4.223 4.223 4.110 0.113 RESID 16 (V): H 7.748 7.748 7.548 0.200 RESID 17 (I): HA 4.112 4.112 3.937 0.175 RESID 17 (I): H 8.508 8.508 8.447 0.061 RESID 18 (T): HA 4.436 4.436 4.430 0.006 RESID 18 (T): H 8.411 8.411 8.058 0.353 RESID 19 (S): HA 4.384 4.384 4.907 -0.523 RESID 19 (S): H 8.609 8.609 8.464 0.145 RESID 20 (H): HA 4.480 4.480 4.720 -0.240 RESID 20 (H): H 8.859 8.859 8.614 0.245 RESID 21 (I): HA 4.139 4.139 4.273 -0.134 RESID 21 (I): H 8.259 8.259 7.598 0.661 RESID 22 (D): HA 4.462 4.462 4.998 -0.536 RESID 22 (D): H 8.446 8.446 8.241 0.205 RESID 23 (K): HA 4.248 4.248 4.180 0.068 RESID 23 (K): H 7.412 7.412 8.505 -1.093 RESID 24 (V): HA 4.255 4.255 4.395 -0.140 RESID 24 (V): H 7.641 7.641 7.988 -0.347 RESID 25 (L): HA 4.443 4.443 4.754 -0.311 RESID 25 (L): H 8.421 8.421 8.418 0.003 RESID 26 (R): HA 4.759 4.759 4.463 0.296 RESID 26 (R): H 8.479 8.479 7.843 0.636 RESID 27 (P): HA 4.322 4.322 4.513 -0.191 RESID 28 (Q): HA 4.524 4.524 4.026 0.498 RESID 28 (Q): H 8.518 8.518 8.811 -0.293 N HA C CA CB H RESID 3 (C): ----- 0.152 ----- ----- ----- 0.188 RESID 4 (N): ----- 0.430 ----- ----- ----- 0.345 RESID 5 (F): ----- -0.230 ----- ----- ----- 1.118 RESID 6 (L): ----- 0.215 ----- ----- ----- -0.433 RESID 7 (C): ----- -0.313 ----- ----- ----- -0.406 RESID 8 (K): ----- -0.580 ----- ----- ----- 0.794 RESID 9 (L): ----- 0.014 ----- ----- ----- 0.246 RESID 10 (K): ----- 0.204 ----- ----- ----- -0.653 RESID 11 (E): ----- -0.681 ----- ----- ----- -1.356 RESID 12 (K): ----- -0.304 ----- ----- ----- -1.138 RESID 13 (L): ----- 0.164 ----- ----- ----- -0.779 RESID 14 (R): ----- -0.339 ----- ----- ----- -1.136 RESID 15 (T): ----- 0.145 ----- ----- ----- 0.128 RESID 16 (V): ----- 0.113 ----- ----- ----- 0.200 RESID 17 (I): ----- 0.175 ----- ----- ----- 0.061 RESID 18 (T): ----- 0.006 ----- ----- ----- 0.353 RESID 19 (S): ----- -0.523 ----- ----- ----- 0.145 RESID 20 (H): ----- -0.240 ----- ----- ----- 0.245 RESID 21 (I): ----- -0.134 ----- ----- ----- 0.661 RESID 22 (D): ----- -0.536 ----- ----- ----- 0.205 RESID 23 (K): ----- 0.068 ----- ----- ----- -1.093 RESID 24 (V): ----- -0.140 ----- ----- ----- -0.347 RESID 25 (L): ----- -0.311 ----- ----- ----- 0.003 RESID 26 (R): ----- 0.296 ----- ----- ----- 0.636 RESID 27 (P): ----- -0.191 ----- ----- ----- ----- RESID 28 (Q): ----- 0.498 ----- ----- ----- -0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 27 Average Difference: 0.081 +/- 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: 0.634 ppm Count: 26 Average Difference: 0.087 +/- 0.641 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.299 0.108 RESID 2 (K): H 8.521 8.521 8.621 -0.100 RESID 3 (C): HA 4.554 4.554 4.731 -0.176 RESID 3 (C): H 8.777 8.777 7.906 0.871 RESID 4 (N): HA 4.753 4.753 4.952 -0.199 RESID 4 (N): H 8.510 8.510 8.278 0.232 RESID 5 (F): HA 4.587 4.587 4.659 -0.072 RESID 5 (F): H 8.325 8.325 7.640 0.685 RESID 6 (L): HA 4.174 4.174 4.040 0.134 RESID 6 (L): H 8.392 8.392 8.933 -0.541 RESID 7 (C): HA 4.187 4.187 4.496 -0.309 RESID 7 (C): H 8.312 8.312 8.456 -0.144 RESID 8 (K): HA 4.222 4.222 4.625 -0.403 RESID 8 (K): H 8.825 8.825 7.773 1.052 RESID 9 (L): HA 4.168 4.168 4.473 -0.305 RESID 9 (L): H 8.446 8.446 7.994 0.452 RESID 10 (K): HA 4.605 4.605 4.235 0.370 RESID 10 (K): H 7.128 7.128 8.316 -1.188 RESID 11 (E): HA 4.021 4.021 4.203 -0.182 RESID 11 (E): H 8.326 8.326 8.329 -0.003 RESID 12 (K): HA 4.163 4.163 4.411 -0.248 RESID 12 (K): H 7.321 7.321 8.534 -1.213 RESID 13 (L): HA 4.189 4.189 4.657 -0.468 RESID 13 (L): H 7.641 7.641 7.758 -0.117 RESID 14 (R): HA 4.246 4.246 4.618 -0.372 RESID 14 (R): H 7.713 7.713 8.783 -1.070 RESID 15 (T): HA 4.201 4.201 4.409 -0.208 RESID 15 (T): H 8.441 8.441 7.775 0.666 RESID 16 (V): HA 4.223 4.223 4.206 0.017 RESID 16 (V): H 7.748 7.748 7.793 -0.045 RESID 17 (I): HA 4.112 4.112 3.904 0.208 RESID 17 (I): H 8.508 8.508 8.308 0.200 RESID 18 (T): HA 4.436 4.436 4.357 0.079 RESID 18 (T): H 8.411 8.411 8.538 -0.127 RESID 19 (S): HA 4.384 4.384 5.240 -0.856 RESID 19 (S): H 8.609 8.609 7.853 0.756 RESID 20 (H): HA 4.480 4.480 4.646 -0.166 RESID 20 (H): H 8.859 8.859 7.681 1.178 RESID 21 (I): HA 4.139 4.139 4.143 -0.004 RESID 21 (I): H 8.259 8.259 8.395 -0.136 RESID 22 (D): HA 4.462 4.462 4.664 -0.202 RESID 22 (D): H 8.446 8.446 8.126 0.320 RESID 23 (K): HA 4.248 4.248 4.128 0.120 RESID 23 (K): H 7.412 7.412 8.663 -1.251 RESID 24 (V): HA 4.255 4.255 4.046 0.209 RESID 24 (V): H 7.641 7.641 7.904 -0.263 RESID 25 (L): HA 4.443 4.443 4.160 0.283 RESID 25 (L): H 8.421 8.421 8.045 0.376 RESID 26 (R): HA 4.759 4.759 4.541 0.218 RESID 26 (R): H 8.479 8.479 7.594 0.885 RESID 27 (P): HA 4.322 4.322 4.915 -0.593 RESID 28 (Q): HA 4.524 4.524 4.355 0.169 RESID 28 (Q): H 8.518 8.518 8.360 0.158 N HA C CA CB H RESID 3 (C): ----- -0.176 ----- ----- ----- 0.871 RESID 4 (N): ----- -0.199 ----- ----- ----- 0.232 RESID 5 (F): ----- -0.072 ----- ----- ----- 0.685 RESID 6 (L): ----- 0.134 ----- ----- ----- -0.541 RESID 7 (C): ----- -0.309 ----- ----- ----- -0.144 RESID 8 (K): ----- -0.403 ----- ----- ----- 1.052 RESID 9 (L): ----- -0.305 ----- ----- ----- 0.452 RESID 10 (K): ----- 0.370 ----- ----- ----- -1.188 RESID 11 (E): ----- -0.182 ----- ----- ----- -0.003 RESID 12 (K): ----- -0.248 ----- ----- ----- -1.213 RESID 13 (L): ----- -0.468 ----- ----- ----- -0.117 RESID 14 (R): ----- -0.372 ----- ----- ----- -1.070 RESID 15 (T): ----- -0.208 ----- ----- ----- 0.666 RESID 16 (V): ----- 0.017 ----- ----- ----- -0.045 RESID 17 (I): ----- 0.208 ----- ----- ----- 0.200 RESID 18 (T): ----- 0.079 ----- ----- ----- -0.127 RESID 19 (S): ----- -0.856 ----- ----- ----- 0.756 RESID 20 (H): ----- -0.166 ----- ----- ----- 1.178 RESID 21 (I): ----- -0.004 ----- ----- ----- -0.136 RESID 22 (D): ----- -0.202 ----- ----- ----- 0.320 RESID 23 (K): ----- 0.120 ----- ----- ----- -1.251 RESID 24 (V): ----- 0.209 ----- ----- ----- -0.263 RESID 25 (L): ----- 0.283 ----- ----- ----- 0.376 RESID 26 (R): ----- 0.218 ----- ----- ----- 0.885 RESID 27 (P): ----- -0.593 ----- ----- ----- ----- RESID 28 (Q): ----- 0.169 ----- ----- ----- 0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 27 Average Difference: 0.106 +/- 0.291 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: 0.683 ppm Count: 26 Average Difference: -0.063 +/- 0.693 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 3.854 0.553 RESID 2 (K): H 8.521 8.521 8.323 0.198 RESID 3 (C): HA 4.554 4.554 4.074 0.480 RESID 3 (C): H 8.777 8.777 8.363 0.414 RESID 4 (N): HA 4.753 4.753 4.995 -0.242 RESID 4 (N): H 8.510 8.510 8.168 0.342 RESID 5 (F): HA 4.587 4.587 4.412 0.175 RESID 5 (F): H 8.325 8.325 7.969 0.356 RESID 6 (L): HA 4.174 4.174 4.112 0.062 RESID 6 (L): H 8.392 8.392 9.045 -0.653 RESID 7 (C): HA 4.187 4.187 4.487 -0.300 RESID 7 (C): H 8.312 8.312 9.898 -1.586 RESID 8 (K): HA 4.222 4.222 4.703 -0.481 RESID 8 (K): H 8.825 8.825 8.202 0.623 RESID 9 (L): HA 4.168 4.168 4.195 -0.027 RESID 9 (L): H 8.446 8.446 7.837 0.609 RESID 10 (K): HA 4.605 4.605 4.033 0.572 RESID 10 (K): H 7.128 7.128 8.648 -1.520 RESID 11 (E): HA 4.021 4.021 4.007 0.014 RESID 11 (E): H 8.326 8.326 8.581 -0.255 RESID 12 (K): HA 4.163 4.163 4.352 -0.189 RESID 12 (K): H 7.321 7.321 8.384 -1.063 RESID 13 (L): HA 4.189 4.189 4.341 -0.152 RESID 13 (L): H 7.641 7.641 8.090 -0.449 RESID 14 (R): HA 4.246 4.246 4.488 -0.242 RESID 14 (R): H 7.713 7.713 8.358 -0.645 RESID 15 (T): HA 4.201 4.201 4.532 -0.331 RESID 15 (T): H 8.441 8.441 7.883 0.558 RESID 16 (V): HA 4.223 4.223 4.271 -0.048 RESID 16 (V): H 7.748 7.748 7.629 0.119 RESID 17 (I): HA 4.112 4.112 3.984 0.128 RESID 17 (I): H 8.508 8.508 8.183 0.325 RESID 18 (T): HA 4.436 4.436 4.639 -0.203 RESID 18 (T): H 8.411 8.411 7.962 0.449 RESID 19 (S): HA 4.384 4.384 4.730 -0.346 RESID 19 (S): H 8.609 8.609 7.529 1.080 RESID 20 (H): HA 4.480 4.480 4.624 -0.144 RESID 20 (H): H 8.859 8.859 8.416 0.443 RESID 21 (I): HA 4.139 4.139 3.802 0.337 RESID 21 (I): H 8.259 8.259 7.790 0.469 RESID 22 (D): HA 4.462 4.462 4.335 0.127 RESID 22 (D): H 8.446 8.446 8.121 0.325 RESID 23 (K): HA 4.248 4.248 4.044 0.204 RESID 23 (K): H 7.412 7.412 8.227 -0.815 RESID 24 (V): HA 4.255 4.255 4.114 0.141 RESID 24 (V): H 7.641 7.641 8.390 -0.749 RESID 25 (L): HA 4.443 4.443 3.875 0.568 RESID 25 (L): H 8.421 8.421 8.033 0.388 RESID 26 (R): HA 4.759 4.759 4.313 0.446 RESID 26 (R): H 8.479 8.479 8.990 -0.511 RESID 27 (P): HA 4.322 4.322 4.342 -0.020 RESID 28 (Q): HA 4.524 4.524 4.602 -0.078 RESID 28 (Q): H 8.518 8.518 8.281 0.237 N HA C CA CB H RESID 3 (C): ----- 0.480 ----- ----- ----- 0.414 RESID 4 (N): ----- -0.242 ----- ----- ----- 0.342 RESID 5 (F): ----- 0.175 ----- ----- ----- 0.356 RESID 6 (L): ----- 0.062 ----- ----- ----- -0.653 RESID 7 (C): ----- -0.300 ----- ----- ----- -1.586 RESID 8 (K): ----- -0.481 ----- ----- ----- 0.623 RESID 9 (L): ----- -0.027 ----- ----- ----- 0.609 RESID 10 (K): ----- 0.572 ----- ----- ----- -1.520 RESID 11 (E): ----- 0.014 ----- ----- ----- -0.255 RESID 12 (K): ----- -0.189 ----- ----- ----- -1.063 RESID 13 (L): ----- -0.152 ----- ----- ----- -0.449 RESID 14 (R): ----- -0.242 ----- ----- ----- -0.645 RESID 15 (T): ----- -0.331 ----- ----- ----- 0.558 RESID 16 (V): ----- -0.048 ----- ----- ----- 0.119 RESID 17 (I): ----- 0.128 ----- ----- ----- 0.325 RESID 18 (T): ----- -0.203 ----- ----- ----- 0.449 RESID 19 (S): ----- -0.346 ----- ----- ----- 1.080 RESID 20 (H): ----- -0.144 ----- ----- ----- 0.443 RESID 21 (I): ----- 0.337 ----- ----- ----- 0.469 RESID 22 (D): ----- 0.127 ----- ----- ----- 0.325 RESID 23 (K): ----- 0.204 ----- ----- ----- -0.815 RESID 24 (V): ----- 0.141 ----- ----- ----- -0.749 RESID 25 (L): ----- 0.568 ----- ----- ----- 0.388 RESID 26 (R): ----- 0.446 ----- ----- ----- -0.511 RESID 27 (P): ----- -0.020 ----- ----- ----- ----- RESID 28 (Q): ----- -0.078 ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 27 Average Difference: -0.037 +/- 0.303 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: 0.688 ppm Count: 26 Average Difference: 0.050 +/- 0.699 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 3.973 0.434 RESID 2 (K): H 8.521 8.521 8.484 0.037 RESID 3 (C): HA 4.554 4.554 4.714 -0.160 RESID 3 (C): H 8.777 8.777 8.302 0.475 RESID 4 (N): HA 4.753 4.753 4.307 0.446 RESID 4 (N): H 8.510 8.510 8.440 0.070 RESID 5 (F): HA 4.587 4.587 4.515 0.072 RESID 5 (F): H 8.325 8.325 7.980 0.345 RESID 6 (L): HA 4.174 4.174 3.974 0.200 RESID 6 (L): H 8.392 8.392 8.966 -0.574 RESID 7 (C): HA 4.187 4.187 4.481 -0.294 RESID 7 (C): H 8.312 8.312 8.239 0.073 RESID 8 (K): HA 4.222 4.222 5.224 -1.002 RESID 8 (K): H 8.825 8.825 8.461 0.364 RESID 9 (L): HA 4.168 4.168 5.249 -1.081 RESID 9 (L): H 8.446 8.446 8.129 0.318 RESID 10 (K): HA 4.605 4.605 3.877 0.728 RESID 10 (K): H 7.128 7.128 8.919 -1.791 RESID 11 (E): HA 4.021 4.021 4.027 -0.006 RESID 11 (E): H 8.326 8.326 8.737 -0.411 RESID 12 (K): HA 4.163 4.163 4.532 -0.369 RESID 12 (K): H 7.321 7.321 8.543 -1.222 RESID 13 (L): HA 4.189 4.189 4.103 0.086 RESID 13 (L): H 7.641 7.641 9.128 -1.487 RESID 14 (R): HA 4.246 4.246 4.511 -0.265 RESID 14 (R): H 7.713 7.713 9.560 -1.847 RESID 15 (T): HA 4.201 4.201 4.328 -0.127 RESID 15 (T): H 8.441 8.441 8.277 0.164 RESID 16 (V): HA 4.223 4.223 4.266 -0.043 RESID 16 (V): H 7.748 7.748 7.844 -0.096 RESID 17 (I): HA 4.112 4.112 4.113 -0.001 RESID 17 (I): H 8.508 8.508 8.210 0.298 RESID 18 (T): HA 4.436 4.436 4.647 -0.211 RESID 18 (T): H 8.411 8.411 7.906 0.505 RESID 19 (S): HA 4.384 4.384 4.542 -0.158 RESID 19 (S): H 8.609 8.609 8.285 0.324 RESID 20 (H): HA 4.480 4.480 4.602 -0.122 RESID 20 (H): H 8.859 8.859 7.971 0.888 RESID 21 (I): HA 4.139 4.139 4.474 -0.335 RESID 21 (I): H 8.259 8.259 8.066 0.193 RESID 22 (D): HA 4.462 4.462 4.549 -0.087 RESID 22 (D): H 8.446 8.446 8.256 0.190 RESID 23 (K): HA 4.248 4.248 4.080 0.168 RESID 23 (K): H 7.412 7.412 8.688 -1.276 RESID 24 (V): HA 4.255 4.255 4.293 -0.038 RESID 24 (V): H 7.641 7.641 7.251 0.390 RESID 25 (L): HA 4.443 4.443 4.447 -0.004 RESID 25 (L): H 8.421 8.421 8.434 -0.013 RESID 26 (R): HA 4.759 4.759 4.657 0.102 RESID 26 (R): H 8.479 8.479 7.846 0.633 RESID 27 (P): HA 4.322 4.322 4.619 -0.297 RESID 28 (Q): HA 4.524 4.524 4.444 0.080 RESID 28 (Q): H 8.518 8.518 8.553 -0.035 N HA C CA CB H RESID 3 (C): ----- -0.160 ----- ----- ----- 0.475 RESID 4 (N): ----- 0.446 ----- ----- ----- 0.070 RESID 5 (F): ----- 0.072 ----- ----- ----- 0.345 RESID 6 (L): ----- 0.200 ----- ----- ----- -0.574 RESID 7 (C): ----- -0.294 ----- ----- ----- 0.073 RESID 8 (K): ----- -1.002 ----- ----- ----- 0.364 RESID 9 (L): ----- -1.081 ----- ----- ----- 0.318 RESID 10 (K): ----- 0.728 ----- ----- ----- -1.791 RESID 11 (E): ----- -0.006 ----- ----- ----- -0.411 RESID 12 (K): ----- -0.369 ----- ----- ----- -1.222 RESID 13 (L): ----- 0.086 ----- ----- ----- -1.487 RESID 14 (R): ----- -0.265 ----- ----- ----- -1.847 RESID 15 (T): ----- -0.127 ----- ----- ----- 0.164 RESID 16 (V): ----- -0.043 ----- ----- ----- -0.096 RESID 17 (I): ----- -0.001 ----- ----- ----- 0.298 RESID 18 (T): ----- -0.211 ----- ----- ----- 0.505 RESID 19 (S): ----- -0.158 ----- ----- ----- 0.324 RESID 20 (H): ----- -0.122 ----- ----- ----- 0.888 RESID 21 (I): ----- -0.335 ----- ----- ----- 0.193 RESID 22 (D): ----- -0.087 ----- ----- ----- 0.190 RESID 23 (K): ----- 0.168 ----- ----- ----- -1.276 RESID 24 (V): ----- -0.038 ----- ----- ----- 0.390 RESID 25 (L): ----- -0.004 ----- ----- ----- -0.013 RESID 26 (R): ----- 0.102 ----- ----- ----- 0.633 RESID 27 (P): ----- -0.297 ----- ----- ----- ----- RESID 28 (Q): ----- 0.080 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 27 Average Difference: 0.085 +/- 0.373 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: 0.758 ppm Count: 26 Average Difference: 0.134 +/- 0.761 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.319 0.088 RESID 2 (K): H 8.521 8.521 8.412 0.109 RESID 3 (C): HA 4.554 4.554 4.686 -0.132 RESID 3 (C): H 8.777 8.777 8.053 0.724 RESID 4 (N): HA 4.753 4.753 4.818 -0.065 RESID 4 (N): H 8.510 8.510 8.134 0.376 RESID 5 (F): HA 4.587 4.587 4.518 0.069 RESID 5 (F): H 8.325 8.325 7.492 0.833 RESID 6 (L): HA 4.174 4.174 3.929 0.245 RESID 6 (L): H 8.392 8.392 8.866 -0.474 RESID 7 (C): HA 4.187 4.187 4.547 -0.360 RESID 7 (C): H 8.312 8.312 8.568 -0.256 RESID 8 (K): HA 4.222 4.222 5.110 -0.888 RESID 8 (K): H 8.825 8.825 8.251 0.574 RESID 9 (L): HA 4.168 4.168 4.590 -0.422 RESID 9 (L): H 8.446 8.446 8.138 0.308 RESID 10 (K): HA 4.605 4.605 3.959 0.646 RESID 10 (K): H 7.128 7.128 8.668 -1.540 RESID 11 (E): HA 4.021 4.021 4.525 -0.504 RESID 11 (E): H 8.326 8.326 8.365 -0.039 RESID 12 (K): HA 4.163 4.163 4.506 -0.343 RESID 12 (K): H 7.321 7.321 8.395 -1.074 RESID 13 (L): HA 4.189 4.189 4.584 -0.395 RESID 13 (L): H 7.641 7.641 8.727 -1.086 RESID 14 (R): HA 4.246 4.246 4.517 -0.271 RESID 14 (R): H 7.713 7.713 8.567 -0.854 RESID 15 (T): HA 4.201 4.201 3.895 0.306 RESID 15 (T): H 8.441 8.441 8.197 0.244 RESID 16 (V): HA 4.223 4.223 4.181 0.042 RESID 16 (V): H 7.748 7.748 8.280 -0.532 RESID 17 (I): HA 4.112 4.112 3.812 0.300 RESID 17 (I): H 8.508 8.508 8.180 0.328 RESID 18 (T): HA 4.436 4.436 4.203 0.233 RESID 18 (T): H 8.411 8.411 8.069 0.342 RESID 19 (S): HA 4.384 4.384 4.687 -0.303 RESID 19 (S): H 8.609 8.609 8.318 0.291 RESID 20 (H): HA 4.480 4.480 4.633 -0.153 RESID 20 (H): H 8.859 8.859 8.217 0.642 RESID 21 (I): HA 4.139 4.139 4.054 0.085 RESID 21 (I): H 8.259 8.259 7.646 0.613 RESID 22 (D): HA 4.462 4.462 4.551 -0.089 RESID 22 (D): H 8.446 8.446 7.665 0.781 RESID 23 (K): HA 4.248 4.248 4.517 -0.269 RESID 23 (K): H 7.412 7.412 9.113 -1.701 RESID 24 (V): HA 4.255 4.255 4.194 0.061 RESID 24 (V): H 7.641 7.641 7.810 -0.169 RESID 25 (L): HA 4.443 4.443 4.639 -0.196 RESID 25 (L): H 8.421 8.421 8.591 -0.170 RESID 26 (R): HA 4.759 4.759 4.564 0.195 RESID 26 (R): H 8.479 8.479 8.479 -0.000 RESID 27 (P): HA 4.322 4.322 4.305 0.017 RESID 28 (Q): HA 4.524 4.524 4.544 -0.020 RESID 28 (Q): H 8.518 8.518 8.201 0.317 N HA C CA CB H RESID 3 (C): ----- -0.132 ----- ----- ----- 0.724 RESID 4 (N): ----- -0.065 ----- ----- ----- 0.376 RESID 5 (F): ----- 0.069 ----- ----- ----- 0.833 RESID 6 (L): ----- 0.245 ----- ----- ----- -0.474 RESID 7 (C): ----- -0.360 ----- ----- ----- -0.256 RESID 8 (K): ----- -0.888 ----- ----- ----- 0.574 RESID 9 (L): ----- -0.422 ----- ----- ----- 0.308 RESID 10 (K): ----- 0.646 ----- ----- ----- -1.540 RESID 11 (E): ----- -0.504 ----- ----- ----- -0.039 RESID 12 (K): ----- -0.343 ----- ----- ----- -1.074 RESID 13 (L): ----- -0.395 ----- ----- ----- -1.086 RESID 14 (R): ----- -0.271 ----- ----- ----- -0.854 RESID 15 (T): ----- 0.306 ----- ----- ----- 0.244 RESID 16 (V): ----- 0.042 ----- ----- ----- -0.532 RESID 17 (I): ----- 0.300 ----- ----- ----- 0.328 RESID 18 (T): ----- 0.233 ----- ----- ----- 0.342 RESID 19 (S): ----- -0.303 ----- ----- ----- 0.291 RESID 20 (H): ----- -0.153 ----- ----- ----- 0.642 RESID 21 (I): ----- 0.085 ----- ----- ----- 0.613 RESID 22 (D): ----- -0.089 ----- ----- ----- 0.781 RESID 23 (K): ----- -0.269 ----- ----- ----- -1.701 RESID 24 (V): ----- 0.061 ----- ----- ----- -0.169 RESID 25 (L): ----- -0.196 ----- ----- ----- -0.170 RESID 26 (R): ----- 0.195 ----- ----- ----- -0.000 RESID 27 (P): ----- 0.017 ----- ----- ----- ----- RESID 28 (Q): ----- -0.020 ----- ----- ----- 0.317 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 27 Average Difference: 0.079 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 26 Average Difference: 0.054 +/- 0.708 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.060 0.347 RESID 2 (K): H 8.521 8.521 8.049 0.472 RESID 3 (C): HA 4.554 4.554 4.238 0.316 RESID 3 (C): H 8.777 8.777 8.511 0.266 RESID 4 (N): HA 4.753 4.753 4.324 0.429 RESID 4 (N): H 8.510 8.510 8.236 0.274 RESID 5 (F): HA 4.587 4.587 4.583 0.004 RESID 5 (F): H 8.325 8.325 7.851 0.474 RESID 6 (L): HA 4.174 4.174 4.235 -0.061 RESID 6 (L): H 8.392 8.392 8.831 -0.439 RESID 7 (C): HA 4.187 4.187 4.405 -0.218 RESID 7 (C): H 8.312 8.312 8.403 -0.091 RESID 8 (K): HA 4.222 4.222 4.871 -0.649 RESID 8 (K): H 8.825 8.825 8.291 0.534 RESID 9 (L): HA 4.168 4.168 4.314 -0.146 RESID 9 (L): H 8.446 8.446 8.578 -0.132 RESID 10 (K): HA 4.605 4.605 4.176 0.429 RESID 10 (K): H 7.128 7.128 8.241 -1.113 RESID 11 (E): HA 4.021 4.021 4.351 -0.330 RESID 11 (E): H 8.326 8.326 7.986 0.340 RESID 12 (K): HA 4.163 4.163 4.490 -0.327 RESID 12 (K): H 7.321 7.321 8.426 -1.105 RESID 13 (L): HA 4.189 4.189 4.753 -0.564 RESID 13 (L): H 7.641 7.641 8.640 -0.999 RESID 14 (R): HA 4.246 4.246 4.423 -0.177 RESID 14 (R): H 7.713 7.713 8.809 -1.096 RESID 15 (T): HA 4.201 4.201 3.897 0.304 RESID 15 (T): H 8.441 8.441 8.144 0.297 RESID 16 (V): HA 4.223 4.223 4.090 0.133 RESID 16 (V): H 7.748 7.748 8.439 -0.691 RESID 17 (I): HA 4.112 4.112 4.065 0.047 RESID 17 (I): H 8.508 8.508 8.249 0.259 RESID 18 (T): HA 4.436 4.436 4.486 -0.050 RESID 18 (T): H 8.411 8.411 8.145 0.266 RESID 19 (S): HA 4.384 4.384 4.446 -0.062 RESID 19 (S): H 8.609 8.609 8.322 0.287 RESID 20 (H): HA 4.480 4.480 4.421 0.059 RESID 20 (H): H 8.859 8.859 7.833 1.026 RESID 21 (I): HA 4.139 4.139 4.501 -0.362 RESID 21 (I): H 8.259 8.259 7.499 0.760 RESID 22 (D): HA 4.462 4.462 5.507 -1.045 RESID 22 (D): H 8.446 8.446 8.301 0.145 RESID 23 (K): HA 4.248 4.248 4.047 0.201 RESID 23 (K): H 7.412 7.412 8.597 -1.185 RESID 24 (V): HA 4.255 4.255 4.197 0.058 RESID 24 (V): H 7.641 7.641 7.942 -0.301 RESID 25 (L): HA 4.443 4.443 4.637 -0.194 RESID 25 (L): H 8.421 8.421 7.924 0.497 RESID 26 (R): HA 4.759 4.759 4.639 0.120 RESID 26 (R): H 8.479 8.479 8.511 -0.032 RESID 27 (P): HA 4.322 4.322 4.330 -0.008 RESID 28 (Q): HA 4.524 4.524 4.470 0.054 RESID 28 (Q): H 8.518 8.518 8.577 -0.059 N HA C CA CB H RESID 3 (C): ----- 0.316 ----- ----- ----- 0.266 RESID 4 (N): ----- 0.429 ----- ----- ----- 0.274 RESID 5 (F): ----- 0.004 ----- ----- ----- 0.474 RESID 6 (L): ----- -0.061 ----- ----- ----- -0.439 RESID 7 (C): ----- -0.218 ----- ----- ----- -0.091 RESID 8 (K): ----- -0.649 ----- ----- ----- 0.534 RESID 9 (L): ----- -0.146 ----- ----- ----- -0.132 RESID 10 (K): ----- 0.429 ----- ----- ----- -1.113 RESID 11 (E): ----- -0.330 ----- ----- ----- 0.340 RESID 12 (K): ----- -0.327 ----- ----- ----- -1.105 RESID 13 (L): ----- -0.564 ----- ----- ----- -0.999 RESID 14 (R): ----- -0.177 ----- ----- ----- -1.096 RESID 15 (T): ----- 0.304 ----- ----- ----- 0.297 RESID 16 (V): ----- 0.133 ----- ----- ----- -0.691 RESID 17 (I): ----- 0.047 ----- ----- ----- 0.259 RESID 18 (T): ----- -0.050 ----- ----- ----- 0.266 RESID 19 (S): ----- -0.062 ----- ----- ----- 0.287 RESID 20 (H): ----- 0.059 ----- ----- ----- 1.026 RESID 21 (I): ----- -0.362 ----- ----- ----- 0.760 RESID 22 (D): ----- -1.045 ----- ----- ----- 0.145 RESID 23 (K): ----- 0.201 ----- ----- ----- -1.185 RESID 24 (V): ----- 0.058 ----- ----- ----- -0.301 RESID 25 (L): ----- -0.194 ----- ----- ----- 0.497 RESID 26 (R): ----- 0.120 ----- ----- ----- -0.032 RESID 27 (P): ----- -0.008 ----- ----- ----- ----- RESID 28 (Q): ----- 0.054 ----- ----- ----- -0.059 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: 27 Average Difference: 0.063 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 26 Average Difference: 0.052 +/- 0.632 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.521 -0.114 RESID 2 (K): H 8.521 8.521 8.507 0.014 RESID 3 (C): HA 4.554 4.554 4.471 0.083 RESID 3 (C): H 8.777 8.777 8.482 0.295 RESID 4 (N): HA 4.753 4.753 4.279 0.474 RESID 4 (N): H 8.510 8.510 7.361 1.149 RESID 5 (F): HA 4.587 4.587 4.613 -0.026 RESID 5 (F): H 8.325 8.325 7.244 1.081 RESID 6 (L): HA 4.174 4.174 4.093 0.081 RESID 6 (L): H 8.392 8.392 8.539 -0.147 RESID 7 (C): HA 4.187 4.187 4.484 -0.297 RESID 7 (C): H 8.312 8.312 8.633 -0.321 RESID 8 (K): HA 4.222 4.222 4.638 -0.416 RESID 8 (K): H 8.825 8.825 8.195 0.630 RESID 9 (L): HA 4.168 4.168 4.365 -0.197 RESID 9 (L): H 8.446 8.446 8.086 0.360 RESID 10 (K): HA 4.605 4.605 4.451 0.154 RESID 10 (K): H 7.128 7.128 7.446 -0.318 RESID 11 (E): HA 4.021 4.021 4.534 -0.513 RESID 11 (E): H 8.326 8.326 8.496 -0.170 RESID 12 (K): HA 4.163 4.163 4.538 -0.375 RESID 12 (K): H 7.321 7.321 8.708 -1.387 RESID 13 (L): HA 4.189 4.189 4.512 -0.323 RESID 13 (L): H 7.641 7.641 8.122 -0.481 RESID 14 (R): HA 4.246 4.246 4.502 -0.256 RESID 14 (R): H 7.713 7.713 8.750 -1.037 RESID 15 (T): HA 4.201 4.201 4.113 0.088 RESID 15 (T): H 8.441 8.441 8.324 0.117 RESID 16 (V): HA 4.223 4.223 4.173 0.050 RESID 16 (V): H 7.748 7.748 7.426 0.322 RESID 17 (I): HA 4.112 4.112 3.228 0.884 RESID 17 (I): H 8.508 8.508 8.369 0.139 RESID 18 (T): HA 4.436 4.436 4.281 0.155 RESID 18 (T): H 8.411 8.411 7.994 0.417 RESID 19 (S): HA 4.384 4.384 4.533 -0.149 RESID 19 (S): H 8.609 8.609 8.667 -0.058 RESID 20 (H): HA 4.480 4.480 4.655 -0.175 RESID 20 (H): H 8.859 8.859 8.428 0.431 RESID 21 (I): HA 4.139 4.139 4.460 -0.321 RESID 21 (I): H 8.259 8.259 7.625 0.634 RESID 22 (D): HA 4.462 4.462 4.684 -0.222 RESID 22 (D): H 8.446 8.446 8.075 0.371 RESID 23 (K): HA 4.248 4.248 4.231 0.017 RESID 23 (K): H 7.412 7.412 8.510 -1.098 RESID 24 (V): HA 4.255 4.255 3.764 0.491 RESID 24 (V): H 7.641 7.641 8.022 -0.381 RESID 25 (L): HA 4.443 4.443 4.589 -0.146 RESID 25 (L): H 8.421 8.421 9.027 -0.606 RESID 26 (R): HA 4.759 4.759 4.721 0.038 RESID 26 (R): H 8.479 8.479 8.352 0.127 RESID 27 (P): HA 4.322 4.322 4.571 -0.249 RESID 28 (Q): HA 4.524 4.524 4.431 0.093 RESID 28 (Q): H 8.518 8.518 8.289 0.229 N HA C CA CB H RESID 3 (C): ----- 0.083 ----- ----- ----- 0.295 RESID 4 (N): ----- 0.474 ----- ----- ----- 1.149 RESID 5 (F): ----- -0.026 ----- ----- ----- 1.081 RESID 6 (L): ----- 0.081 ----- ----- ----- -0.147 RESID 7 (C): ----- -0.297 ----- ----- ----- -0.321 RESID 8 (K): ----- -0.416 ----- ----- ----- 0.630 RESID 9 (L): ----- -0.197 ----- ----- ----- 0.360 RESID 10 (K): ----- 0.154 ----- ----- ----- -0.318 RESID 11 (E): ----- -0.513 ----- ----- ----- -0.170 RESID 12 (K): ----- -0.375 ----- ----- ----- -1.387 RESID 13 (L): ----- -0.323 ----- ----- ----- -0.481 RESID 14 (R): ----- -0.256 ----- ----- ----- -1.037 RESID 15 (T): ----- 0.088 ----- ----- ----- 0.117 RESID 16 (V): ----- 0.050 ----- ----- ----- 0.322 RESID 17 (I): ----- 0.884 ----- ----- ----- 0.139 RESID 18 (T): ----- 0.155 ----- ----- ----- 0.417 RESID 19 (S): ----- -0.149 ----- ----- ----- -0.058 RESID 20 (H): ----- -0.175 ----- ----- ----- 0.431 RESID 21 (I): ----- -0.321 ----- ----- ----- 0.634 RESID 22 (D): ----- -0.222 ----- ----- ----- 0.371 RESID 23 (K): ----- 0.017 ----- ----- ----- -1.098 RESID 24 (V): ----- 0.491 ----- ----- ----- -0.381 RESID 25 (L): ----- -0.146 ----- ----- ----- -0.606 RESID 26 (R): ----- 0.038 ----- ----- ----- 0.127 RESID 27 (P): ----- -0.249 ----- ----- ----- ----- RESID 28 (Q): ----- 0.093 ----- ----- ----- 0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 27 Average Difference: 0.043 +/- 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: 0.602 ppm Count: 26 Average Difference: -0.012 +/- 0.614 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.494 -0.087 RESID 2 (K): H 8.521 8.521 8.349 0.172 RESID 3 (C): HA 4.554 4.554 4.711 -0.157 RESID 3 (C): H 8.777 8.777 8.200 0.577 RESID 4 (N): HA 4.753 4.753 4.566 0.188 RESID 4 (N): H 8.510 8.510 8.568 -0.058 RESID 5 (F): HA 4.587 4.587 4.315 0.272 RESID 5 (F): H 8.325 8.325 7.696 0.629 RESID 6 (L): HA 4.174 4.174 4.014 0.160 RESID 6 (L): H 8.392 8.392 8.722 -0.330 RESID 7 (C): HA 4.187 4.187 4.525 -0.338 RESID 7 (C): H 8.312 8.312 8.293 0.019 RESID 8 (K): HA 4.222 4.222 4.797 -0.575 RESID 8 (K): H 8.825 8.825 7.815 1.010 RESID 9 (L): HA 4.168 4.168 4.138 0.030 RESID 9 (L): H 8.446 8.446 8.211 0.235 RESID 10 (K): HA 4.605 4.605 4.292 0.313 RESID 10 (K): H 7.128 7.128 8.316 -1.188 RESID 11 (E): HA 4.021 4.021 4.555 -0.534 RESID 11 (E): H 8.326 8.326 8.643 -0.317 RESID 12 (K): HA 4.163 4.163 4.428 -0.265 RESID 12 (K): H 7.321 7.321 8.365 -1.044 RESID 13 (L): HA 4.189 4.189 3.938 0.251 RESID 13 (L): H 7.641 7.641 8.679 -1.038 RESID 14 (R): HA 4.246 4.246 4.438 -0.192 RESID 14 (R): H 7.713 7.713 8.410 -0.697 RESID 15 (T): HA 4.201 4.201 4.295 -0.094 RESID 15 (T): H 8.441 8.441 7.747 0.694 RESID 16 (V): HA 4.223 4.223 4.205 0.018 RESID 16 (V): H 7.748 7.748 7.714 0.034 RESID 17 (I): HA 4.112 4.112 3.889 0.223 RESID 17 (I): H 8.508 8.508 8.127 0.381 RESID 18 (T): HA 4.436 4.436 4.361 0.075 RESID 18 (T): H 8.411 8.411 8.242 0.169 RESID 19 (S): HA 4.384 4.384 4.621 -0.237 RESID 19 (S): H 8.609 8.609 8.269 0.340 RESID 20 (H): HA 4.480 4.480 4.586 -0.106 RESID 20 (H): H 8.859 8.859 7.834 1.025 RESID 21 (I): HA 4.139 4.139 3.983 0.156 RESID 21 (I): H 8.259 8.259 7.640 0.619 RESID 22 (D): HA 4.462 4.462 4.369 0.093 RESID 22 (D): H 8.446 8.446 7.706 0.740 RESID 23 (K): HA 4.248 4.248 4.318 -0.070 RESID 23 (K): H 7.412 7.412 8.320 -0.908 RESID 24 (V): HA 4.255 4.255 4.257 -0.002 RESID 24 (V): H 7.641 7.641 8.521 -0.880 RESID 25 (L): HA 4.443 4.443 4.023 0.420 RESID 25 (L): H 8.421 8.421 8.430 -0.009 RESID 26 (R): HA 4.759 4.759 4.422 0.337 RESID 26 (R): H 8.479 8.479 8.237 0.242 RESID 27 (P): HA 4.322 4.322 4.387 -0.065 RESID 28 (Q): HA 4.524 4.524 4.415 0.109 RESID 28 (Q): H 8.518 8.518 8.171 0.347 N HA C CA CB H RESID 3 (C): ----- -0.157 ----- ----- ----- 0.577 RESID 4 (N): ----- 0.188 ----- ----- ----- -0.058 RESID 5 (F): ----- 0.272 ----- ----- ----- 0.629 RESID 6 (L): ----- 0.160 ----- ----- ----- -0.330 RESID 7 (C): ----- -0.338 ----- ----- ----- 0.019 RESID 8 (K): ----- -0.575 ----- ----- ----- 1.010 RESID 9 (L): ----- 0.030 ----- ----- ----- 0.235 RESID 10 (K): ----- 0.313 ----- ----- ----- -1.188 RESID 11 (E): ----- -0.534 ----- ----- ----- -0.317 RESID 12 (K): ----- -0.265 ----- ----- ----- -1.044 RESID 13 (L): ----- 0.251 ----- ----- ----- -1.038 RESID 14 (R): ----- -0.192 ----- ----- ----- -0.697 RESID 15 (T): ----- -0.094 ----- ----- ----- 0.694 RESID 16 (V): ----- 0.018 ----- ----- ----- 0.034 RESID 17 (I): ----- 0.223 ----- ----- ----- 0.381 RESID 18 (T): ----- 0.075 ----- ----- ----- 0.169 RESID 19 (S): ----- -0.237 ----- ----- ----- 0.340 RESID 20 (H): ----- -0.106 ----- ----- ----- 1.025 RESID 21 (I): ----- 0.156 ----- ----- ----- 0.619 RESID 22 (D): ----- 0.093 ----- ----- ----- 0.740 RESID 23 (K): ----- -0.070 ----- ----- ----- -0.908 RESID 24 (V): ----- -0.002 ----- ----- ----- -0.880 RESID 25 (L): ----- 0.420 ----- ----- ----- -0.009 RESID 26 (R): ----- 0.337 ----- ----- ----- 0.242 RESID 27 (P): ----- -0.065 ----- ----- ----- ----- RESID 28 (Q): ----- 0.109 ----- ----- ----- 0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 27 Average Difference: 0.003 +/- 0.251 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: 0.640 ppm Count: 26 Average Difference: -0.029 +/- 0.652 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.591 -0.184 RESID 2 (K): H 8.521 8.521 8.496 0.025 RESID 3 (C): HA 4.554 4.554 4.583 -0.029 RESID 3 (C): H 8.777 8.777 8.609 0.168 RESID 4 (N): HA 4.753 4.753 4.812 -0.059 RESID 4 (N): H 8.510 8.510 7.776 0.734 RESID 5 (F): HA 4.587 4.587 4.857 -0.270 RESID 5 (F): H 8.325 8.325 8.100 0.225 RESID 6 (L): HA 4.174 4.174 4.243 -0.069 RESID 6 (L): H 8.392 8.392 8.619 -0.227 RESID 7 (C): HA 4.187 4.187 4.574 -0.387 RESID 7 (C): H 8.312 8.312 8.899 -0.587 RESID 8 (K): HA 4.222 4.222 4.585 -0.363 RESID 8 (K): H 8.825 8.825 7.766 1.059 RESID 9 (L): HA 4.168 4.168 4.310 -0.142 RESID 9 (L): H 8.446 8.446 8.070 0.376 RESID 10 (K): HA 4.605 4.605 4.438 0.167 RESID 10 (K): H 7.128 7.128 7.785 -0.657 RESID 11 (E): HA 4.021 4.021 4.584 -0.563 RESID 11 (E): H 8.326 8.326 8.425 -0.099 RESID 12 (K): HA 4.163 4.163 4.373 -0.210 RESID 12 (K): H 7.321 7.321 8.089 -0.768 RESID 13 (L): HA 4.189 4.189 4.635 -0.446 RESID 13 (L): H 7.641 7.641 8.699 -1.058 RESID 14 (R): HA 4.246 4.246 4.533 -0.287 RESID 14 (R): H 7.713 7.713 8.495 -0.782 RESID 15 (T): HA 4.201 4.201 3.973 0.228 RESID 15 (T): H 8.441 8.441 8.396 0.045 RESID 16 (V): HA 4.223 4.223 4.130 0.093 RESID 16 (V): H 7.748 7.748 7.616 0.132 RESID 17 (I): HA 4.112 4.112 3.884 0.228 RESID 17 (I): H 8.508 8.508 8.322 0.186 RESID 18 (T): HA 4.436 4.436 4.313 0.123 RESID 18 (T): H 8.411 8.411 7.971 0.440 RESID 19 (S): HA 4.384 4.384 4.395 -0.011 RESID 19 (S): H 8.609 8.609 7.660 0.949 RESID 20 (H): HA 4.480 4.480 4.458 0.022 RESID 20 (H): H 8.859 8.859 7.458 1.401 RESID 21 (I): HA 4.139 4.139 4.221 -0.082 RESID 21 (I): H 8.259 8.259 7.792 0.467 RESID 22 (D): HA 4.462 4.462 4.895 -0.433 RESID 22 (D): H 8.446 8.446 8.122 0.324 RESID 23 (K): HA 4.248 4.248 4.269 -0.021 RESID 23 (K): H 7.412 7.412 8.659 -1.247 RESID 24 (V): HA 4.255 4.255 3.851 0.404 RESID 24 (V): H 7.641 7.641 8.087 -0.446 RESID 25 (L): HA 4.443 4.443 4.724 -0.281 RESID 25 (L): H 8.421 8.421 9.255 -0.834 RESID 26 (R): HA 4.759 4.759 4.848 -0.089 RESID 26 (R): H 8.479 8.479 7.856 0.623 RESID 27 (P): HA 4.322 4.322 4.357 -0.035 RESID 28 (Q): HA 4.524 4.524 4.259 0.265 RESID 28 (Q): H 8.518 8.518 8.367 0.151 N HA C CA CB H RESID 3 (C): ----- -0.029 ----- ----- ----- 0.168 RESID 4 (N): ----- -0.059 ----- ----- ----- 0.734 RESID 5 (F): ----- -0.270 ----- ----- ----- 0.225 RESID 6 (L): ----- -0.069 ----- ----- ----- -0.227 RESID 7 (C): ----- -0.387 ----- ----- ----- -0.587 RESID 8 (K): ----- -0.363 ----- ----- ----- 1.059 RESID 9 (L): ----- -0.142 ----- ----- ----- 0.376 RESID 10 (K): ----- 0.167 ----- ----- ----- -0.657 RESID 11 (E): ----- -0.563 ----- ----- ----- -0.099 RESID 12 (K): ----- -0.210 ----- ----- ----- -0.768 RESID 13 (L): ----- -0.446 ----- ----- ----- -1.058 RESID 14 (R): ----- -0.287 ----- ----- ----- -0.782 RESID 15 (T): ----- 0.228 ----- ----- ----- 0.045 RESID 16 (V): ----- 0.093 ----- ----- ----- 0.132 RESID 17 (I): ----- 0.228 ----- ----- ----- 0.186 RESID 18 (T): ----- 0.123 ----- ----- ----- 0.440 RESID 19 (S): ----- -0.011 ----- ----- ----- 0.949 RESID 20 (H): ----- 0.022 ----- ----- ----- 1.401 RESID 21 (I): ----- -0.082 ----- ----- ----- 0.467 RESID 22 (D): ----- -0.433 ----- ----- ----- 0.324 RESID 23 (K): ----- -0.021 ----- ----- ----- -1.247 RESID 24 (V): ----- 0.404 ----- ----- ----- -0.446 RESID 25 (L): ----- -0.281 ----- ----- ----- -0.834 RESID 26 (R): ----- -0.089 ----- ----- ----- 0.623 RESID 27 (P): ----- -0.035 ----- ----- ----- ----- RESID 28 (Q): ----- 0.265 ----- ----- ----- 0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 27 Average Difference: 0.090 +/- 0.241 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: 0.660 ppm Count: 26 Average Difference: -0.023 +/- 0.673 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.492 -0.085 RESID 2 (K): H 8.521 8.521 8.466 0.055 RESID 3 (C): HA 4.554 4.554 4.670 -0.116 RESID 3 (C): H 8.777 8.777 8.467 0.310 RESID 4 (N): HA 4.753 4.753 4.286 0.467 RESID 4 (N): H 8.510 8.510 8.451 0.059 RESID 5 (F): HA 4.587 4.587 4.639 -0.052 RESID 5 (F): H 8.325 8.325 7.617 0.708 RESID 6 (L): HA 4.174 4.174 4.056 0.118 RESID 6 (L): H 8.392 8.392 8.928 -0.536 RESID 7 (C): HA 4.187 4.187 4.442 -0.255 RESID 7 (C): H 8.312 8.312 8.993 -0.681 RESID 8 (K): HA 4.222 4.222 4.814 -0.592 RESID 8 (K): H 8.825 8.825 8.232 0.593 RESID 9 (L): HA 4.168 4.168 4.492 -0.324 RESID 9 (L): H 8.446 8.446 9.202 -0.756 RESID 10 (K): HA 4.605 4.605 4.487 0.118 RESID 10 (K): H 7.128 7.128 8.213 -1.085 RESID 11 (E): HA 4.021 4.021 4.019 0.002 RESID 11 (E): H 8.326 8.326 8.585 -0.259 RESID 12 (K): HA 4.163 4.163 4.503 -0.340 RESID 12 (K): H 7.321 7.321 8.240 -0.919 RESID 13 (L): HA 4.189 4.189 4.401 -0.212 RESID 13 (L): H 7.641 7.641 7.752 -0.111 RESID 14 (R): HA 4.246 4.246 4.624 -0.378 RESID 14 (R): H 7.713 7.713 8.794 -1.081 RESID 15 (T): HA 4.201 4.201 4.453 -0.252 RESID 15 (T): H 8.441 8.441 7.906 0.535 RESID 16 (V): HA 4.223 4.223 4.271 -0.048 RESID 16 (V): H 7.748 7.748 7.617 0.131 RESID 17 (I): HA 4.112 4.112 4.069 0.043 RESID 17 (I): H 8.508 8.508 8.156 0.352 RESID 18 (T): HA 4.436 4.436 4.636 -0.200 RESID 18 (T): H 8.411 8.411 7.990 0.421 RESID 19 (S): HA 4.384 4.384 4.797 -0.413 RESID 19 (S): H 8.609 8.609 7.268 1.341 RESID 20 (H): HA 4.480 4.480 4.746 -0.266 RESID 20 (H): H 8.859 8.859 8.311 0.548 RESID 21 (I): HA 4.139 4.139 4.037 0.102 RESID 21 (I): H 8.259 8.259 8.265 -0.006 RESID 22 (D): HA 4.462 4.462 4.691 -0.229 RESID 22 (D): H 8.446 8.446 7.562 0.884 RESID 23 (K): HA 4.248 4.248 4.165 0.083 RESID 23 (K): H 7.412 7.412 8.296 -0.884 RESID 24 (V): HA 4.255 4.255 3.728 0.527 RESID 24 (V): H 7.641 7.641 7.411 0.230 RESID 25 (L): HA 4.443 4.443 4.576 -0.133 RESID 25 (L): H 8.421 8.421 9.385 -0.964 RESID 26 (R): HA 4.759 4.759 4.644 0.115 RESID 26 (R): H 8.479 8.479 8.036 0.443 RESID 27 (P): HA 4.322 4.322 4.476 -0.154 RESID 28 (Q): HA 4.524 4.524 4.376 0.148 RESID 28 (Q): H 8.518 8.518 8.952 -0.434 N HA C CA CB H RESID 3 (C): ----- -0.116 ----- ----- ----- 0.310 RESID 4 (N): ----- 0.467 ----- ----- ----- 0.059 RESID 5 (F): ----- -0.052 ----- ----- ----- 0.708 RESID 6 (L): ----- 0.118 ----- ----- ----- -0.536 RESID 7 (C): ----- -0.255 ----- ----- ----- -0.681 RESID 8 (K): ----- -0.592 ----- ----- ----- 0.593 RESID 9 (L): ----- -0.324 ----- ----- ----- -0.756 RESID 10 (K): ----- 0.118 ----- ----- ----- -1.085 RESID 11 (E): ----- 0.002 ----- ----- ----- -0.259 RESID 12 (K): ----- -0.340 ----- ----- ----- -0.919 RESID 13 (L): ----- -0.212 ----- ----- ----- -0.111 RESID 14 (R): ----- -0.378 ----- ----- ----- -1.081 RESID 15 (T): ----- -0.252 ----- ----- ----- 0.535 RESID 16 (V): ----- -0.048 ----- ----- ----- 0.131 RESID 17 (I): ----- 0.043 ----- ----- ----- 0.352 RESID 18 (T): ----- -0.200 ----- ----- ----- 0.421 RESID 19 (S): ----- -0.413 ----- ----- ----- 1.341 RESID 20 (H): ----- -0.266 ----- ----- ----- 0.548 RESID 21 (I): ----- 0.102 ----- ----- ----- -0.006 RESID 22 (D): ----- -0.229 ----- ----- ----- 0.884 RESID 23 (K): ----- 0.083 ----- ----- ----- -0.884 RESID 24 (V): ----- 0.527 ----- ----- ----- 0.230 RESID 25 (L): ----- -0.133 ----- ----- ----- -0.964 RESID 26 (R): ----- 0.115 ----- ----- ----- 0.443 RESID 27 (P): ----- -0.154 ----- ----- ----- ----- RESID 28 (Q): ----- 0.148 ----- ----- ----- -0.434 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 27 Average Difference: 0.086 +/- 0.253 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: 0.656 ppm Count: 26 Average Difference: 0.043 +/- 0.667 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.614 -0.207 RESID 2 (K): H 8.521 8.521 8.398 0.123 RESID 3 (C): HA 4.554 4.554 4.407 0.147 RESID 3 (C): H 8.777 8.777 8.400 0.377 RESID 4 (N): HA 4.753 4.753 4.255 0.498 RESID 4 (N): H 8.510 8.510 7.886 0.624 RESID 5 (F): HA 4.587 4.587 4.578 0.009 RESID 5 (F): H 8.325 8.325 7.234 1.091 RESID 6 (L): HA 4.174 4.174 4.094 0.080 RESID 6 (L): H 8.392 8.392 8.638 -0.246 RESID 7 (C): HA 4.187 4.187 4.449 -0.262 RESID 7 (C): H 8.312 8.312 8.190 0.122 RESID 8 (K): HA 4.222 4.222 4.952 -0.730 RESID 8 (K): H 8.825 8.825 8.379 0.446 RESID 9 (L): HA 4.168 4.168 4.616 -0.448 RESID 9 (L): H 8.446 8.446 8.249 0.197 RESID 10 (K): HA 4.605 4.605 3.943 0.662 RESID 10 (K): H 7.128 7.128 8.757 -1.629 RESID 11 (E): HA 4.021 4.021 4.098 -0.077 RESID 11 (E): H 8.326 8.326 8.454 -0.128 RESID 12 (K): HA 4.163 4.163 4.431 -0.268 RESID 12 (K): H 7.321 7.321 8.673 -1.352 RESID 13 (L): HA 4.189 4.189 4.350 -0.161 RESID 13 (L): H 7.641 7.641 8.064 -0.423 RESID 14 (R): HA 4.246 4.246 4.498 -0.252 RESID 14 (R): H 7.713 7.713 8.955 -1.242 RESID 15 (T): HA 4.201 4.201 3.907 0.294 RESID 15 (T): H 8.441 8.441 8.282 0.159 RESID 16 (V): HA 4.223 4.223 4.094 0.129 RESID 16 (V): H 7.748 7.748 7.674 0.074 RESID 17 (I): HA 4.112 4.112 3.950 0.162 RESID 17 (I): H 8.508 8.508 8.441 0.067 RESID 18 (T): HA 4.436 4.436 4.536 -0.100 RESID 18 (T): H 8.411 8.411 8.129 0.282 RESID 19 (S): HA 4.384 4.384 4.526 -0.142 RESID 19 (S): H 8.609 8.609 8.604 0.005 RESID 20 (H): HA 4.480 4.480 4.742 -0.262 RESID 20 (H): H 8.859 8.859 8.153 0.706 RESID 21 (I): HA 4.139 4.139 4.129 0.010 RESID 21 (I): H 8.259 8.259 8.256 0.003 RESID 22 (D): HA 4.462 4.462 4.983 -0.521 RESID 22 (D): H 8.446 8.446 8.212 0.234 RESID 23 (K): HA 4.248 4.248 4.143 0.105 RESID 23 (K): H 7.412 7.412 8.378 -0.966 RESID 24 (V): HA 4.255 4.255 4.305 -0.050 RESID 24 (V): H 7.641 7.641 8.722 -1.081 RESID 25 (L): HA 4.443 4.443 4.518 -0.075 RESID 25 (L): H 8.421 8.421 8.009 0.412 RESID 26 (R): HA 4.759 4.759 4.662 0.097 RESID 26 (R): H 8.479 8.479 8.707 -0.228 RESID 27 (P): HA 4.322 4.322 4.634 -0.312 RESID 28 (Q): HA 4.524 4.524 4.377 0.147 RESID 28 (Q): H 8.518 8.518 8.689 -0.171 N HA C CA CB H RESID 3 (C): ----- 0.147 ----- ----- ----- 0.377 RESID 4 (N): ----- 0.498 ----- ----- ----- 0.624 RESID 5 (F): ----- 0.009 ----- ----- ----- 1.091 RESID 6 (L): ----- 0.080 ----- ----- ----- -0.246 RESID 7 (C): ----- -0.262 ----- ----- ----- 0.122 RESID 8 (K): ----- -0.730 ----- ----- ----- 0.446 RESID 9 (L): ----- -0.448 ----- ----- ----- 0.197 RESID 10 (K): ----- 0.662 ----- ----- ----- -1.629 RESID 11 (E): ----- -0.077 ----- ----- ----- -0.128 RESID 12 (K): ----- -0.268 ----- ----- ----- -1.352 RESID 13 (L): ----- -0.161 ----- ----- ----- -0.423 RESID 14 (R): ----- -0.252 ----- ----- ----- -1.242 RESID 15 (T): ----- 0.294 ----- ----- ----- 0.159 RESID 16 (V): ----- 0.129 ----- ----- ----- 0.074 RESID 17 (I): ----- 0.162 ----- ----- ----- 0.067 RESID 18 (T): ----- -0.100 ----- ----- ----- 0.282 RESID 19 (S): ----- -0.142 ----- ----- ----- 0.005 RESID 20 (H): ----- -0.262 ----- ----- ----- 0.706 RESID 21 (I): ----- 0.010 ----- ----- ----- 0.003 RESID 22 (D): ----- -0.521 ----- ----- ----- 0.234 RESID 23 (K): ----- 0.105 ----- ----- ----- -0.966 RESID 24 (V): ----- -0.050 ----- ----- ----- -1.081 RESID 25 (L): ----- -0.075 ----- ----- ----- 0.412 RESID 26 (R): ----- 0.097 ----- ----- ----- -0.228 RESID 27 (P): ----- -0.312 ----- ----- ----- ----- RESID 28 (Q): ----- 0.147 ----- ----- ----- -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 27 Average Difference: 0.057 +/- 0.297 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: 0.659 ppm Count: 26 Average Difference: 0.098 +/- 0.665 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.588 -0.181 RESID 2 (K): H 8.521 8.521 8.182 0.339 RESID 3 (C): HA 4.554 4.554 4.455 0.099 RESID 3 (C): H 8.777 8.777 8.500 0.277 RESID 4 (N): HA 4.753 4.753 4.672 0.081 RESID 4 (N): H 8.510 8.510 8.147 0.363 RESID 5 (F): HA 4.587 4.587 4.748 -0.161 RESID 5 (F): H 8.325 8.325 7.026 1.299 RESID 6 (L): HA 4.174 4.174 4.175 -0.001 RESID 6 (L): H 8.392 8.392 8.692 -0.300 RESID 7 (C): HA 4.187 4.187 4.434 -0.247 RESID 7 (C): H 8.312 8.312 8.830 -0.518 RESID 8 (K): HA 4.222 4.222 4.673 -0.451 RESID 8 (K): H 8.825 8.825 7.912 0.913 RESID 9 (L): HA 4.168 4.168 4.407 -0.239 RESID 9 (L): H 8.446 8.446 7.796 0.650 RESID 10 (K): HA 4.605 4.605 4.089 0.516 RESID 10 (K): H 7.128 7.128 8.160 -1.032 RESID 11 (E): HA 4.021 4.021 4.264 -0.243 RESID 11 (E): H 8.326 8.326 8.062 0.264 RESID 12 (K): HA 4.163 4.163 4.535 -0.372 RESID 12 (K): H 7.321 7.321 8.439 -1.118 RESID 13 (L): HA 4.189 4.189 4.093 0.096 RESID 13 (L): H 7.641 7.641 8.686 -1.045 RESID 14 (R): HA 4.246 4.246 4.327 -0.081 RESID 14 (R): H 7.713 7.713 8.307 -0.594 RESID 15 (T): HA 4.201 4.201 4.370 -0.169 RESID 15 (T): H 8.441 8.441 7.755 0.686 RESID 16 (V): HA 4.223 4.223 4.362 -0.139 RESID 16 (V): H 7.748 7.748 7.689 0.059 RESID 17 (I): HA 4.112 4.112 4.106 0.006 RESID 17 (I): H 8.508 8.508 8.154 0.354 RESID 18 (T): HA 4.436 4.436 4.541 -0.105 RESID 18 (T): H 8.411 8.411 8.378 0.033 RESID 19 (S): HA 4.384 4.384 4.697 -0.313 RESID 19 (S): H 8.609 8.609 7.926 0.683 RESID 20 (H): HA 4.480 4.480 4.478 0.002 RESID 20 (H): H 8.859 8.859 7.846 1.013 RESID 21 (I): HA 4.139 4.139 3.957 0.182 RESID 21 (I): H 8.259 8.259 7.957 0.302 RESID 22 (D): HA 4.462 4.462 4.922 -0.460 RESID 22 (D): H 8.446 8.446 8.003 0.443 RESID 23 (K): HA 4.248 4.248 4.240 0.008 RESID 23 (K): H 7.412 7.412 8.379 -0.967 RESID 24 (V): HA 4.255 4.255 4.176 0.079 RESID 24 (V): H 7.641 7.641 8.714 -1.073 RESID 25 (L): HA 4.443 4.443 4.103 0.340 RESID 25 (L): H 8.421 8.421 8.628 -0.207 RESID 26 (R): HA 4.759 4.759 4.667 0.092 RESID 26 (R): H 8.479 8.479 8.904 -0.425 RESID 27 (P): HA 4.322 4.322 4.679 -0.357 RESID 28 (Q): HA 4.524 4.524 4.490 0.034 RESID 28 (Q): H 8.518 8.518 8.659 -0.141 N HA C CA CB H RESID 3 (C): ----- 0.099 ----- ----- ----- 0.277 RESID 4 (N): ----- 0.081 ----- ----- ----- 0.363 RESID 5 (F): ----- -0.161 ----- ----- ----- 1.299 RESID 6 (L): ----- -0.001 ----- ----- ----- -0.300 RESID 7 (C): ----- -0.247 ----- ----- ----- -0.518 RESID 8 (K): ----- -0.451 ----- ----- ----- 0.913 RESID 9 (L): ----- -0.239 ----- ----- ----- 0.650 RESID 10 (K): ----- 0.516 ----- ----- ----- -1.032 RESID 11 (E): ----- -0.243 ----- ----- ----- 0.264 RESID 12 (K): ----- -0.372 ----- ----- ----- -1.118 RESID 13 (L): ----- 0.096 ----- ----- ----- -1.045 RESID 14 (R): ----- -0.081 ----- ----- ----- -0.594 RESID 15 (T): ----- -0.169 ----- ----- ----- 0.686 RESID 16 (V): ----- -0.139 ----- ----- ----- 0.059 RESID 17 (I): ----- 0.006 ----- ----- ----- 0.354 RESID 18 (T): ----- -0.105 ----- ----- ----- 0.033 RESID 19 (S): ----- -0.313 ----- ----- ----- 0.683 RESID 20 (H): ----- 0.002 ----- ----- ----- 1.013 RESID 21 (I): ----- 0.182 ----- ----- ----- 0.302 RESID 22 (D): ----- -0.460 ----- ----- ----- 0.443 RESID 23 (K): ----- 0.008 ----- ----- ----- -0.967 RESID 24 (V): ----- 0.079 ----- ----- ----- -1.073 RESID 25 (L): ----- 0.340 ----- ----- ----- -0.207 RESID 26 (R): ----- 0.092 ----- ----- ----- -0.425 RESID 27 (P): ----- -0.357 ----- ----- ----- ----- RESID 28 (Q): ----- 0.034 ----- ----- ----- -0.141 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 27 Average Difference: 0.074 +/- 0.231 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: 0.684 ppm Count: 26 Average Difference: -0.010 +/- 0.697 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.417 -0.010 RESID 2 (K): H 8.521 8.521 8.273 0.248 RESID 3 (C): HA 4.554 4.554 4.707 -0.153 RESID 3 (C): H 8.777 8.777 8.818 -0.041 RESID 4 (N): HA 4.753 4.753 4.702 0.051 RESID 4 (N): H 8.510 8.510 7.713 0.797 RESID 5 (F): HA 4.587 4.587 4.684 -0.097 RESID 5 (F): H 8.325 8.325 7.387 0.938 RESID 6 (L): HA 4.174 4.174 4.261 -0.087 RESID 6 (L): H 8.392 8.392 8.775 -0.383 RESID 7 (C): HA 4.187 4.187 4.494 -0.307 RESID 7 (C): H 8.312 8.312 8.640 -0.328 RESID 8 (K): HA 4.222 4.222 4.462 -0.240 RESID 8 (K): H 8.825 8.825 7.664 1.161 RESID 9 (L): HA 4.168 4.168 4.042 0.126 RESID 9 (L): H 8.446 8.446 7.654 0.792 RESID 10 (K): HA 4.605 4.605 4.620 -0.015 RESID 10 (K): H 7.128 7.128 7.813 -0.685 RESID 11 (E): HA 4.021 4.021 4.544 -0.523 RESID 11 (E): H 8.326 8.326 8.578 -0.252 RESID 12 (K): HA 4.163 4.163 4.471 -0.308 RESID 12 (K): H 7.321 7.321 8.280 -0.959 RESID 13 (L): HA 4.189 4.189 4.435 -0.246 RESID 13 (L): H 7.641 7.641 8.641 -1.000 RESID 14 (R): HA 4.246 4.246 4.588 -0.342 RESID 14 (R): H 7.713 7.713 8.460 -0.747 RESID 15 (T): HA 4.201 4.201 4.071 0.130 RESID 15 (T): H 8.441 8.441 8.305 0.136 RESID 16 (V): HA 4.223 4.223 4.179 0.044 RESID 16 (V): H 7.748 7.748 7.589 0.159 RESID 17 (I): HA 4.112 4.112 3.879 0.233 RESID 17 (I): H 8.508 8.508 8.416 0.092 RESID 18 (T): HA 4.436 4.436 4.296 0.140 RESID 18 (T): H 8.411 8.411 8.133 0.278 RESID 19 (S): HA 4.384 4.384 4.408 -0.024 RESID 19 (S): H 8.609 8.609 8.386 0.223 RESID 20 (H): HA 4.480 4.480 4.488 -0.008 RESID 20 (H): H 8.859 8.859 7.737 1.122 RESID 21 (I): HA 4.139 4.139 4.217 -0.078 RESID 21 (I): H 8.259 8.259 7.271 0.988 RESID 22 (D): HA 4.462 4.462 4.392 0.070 RESID 22 (D): H 8.446 8.446 7.930 0.516 RESID 23 (K): HA 4.248 4.248 4.137 0.111 RESID 23 (K): H 7.412 7.412 8.602 -1.190 RESID 24 (V): HA 4.255 4.255 4.090 0.165 RESID 24 (V): H 7.641 7.641 7.851 -0.210 RESID 25 (L): HA 4.443 4.443 4.515 -0.072 RESID 25 (L): H 8.421 8.421 8.063 0.358 RESID 26 (R): HA 4.759 4.759 5.012 -0.253 RESID 26 (R): H 8.479 8.479 9.466 -0.987 RESID 27 (P): HA 4.322 4.322 4.692 -0.370 RESID 28 (Q): HA 4.524 4.524 4.585 -0.061 RESID 28 (Q): H 8.518 8.518 8.059 0.459 N HA C CA CB H RESID 3 (C): ----- -0.153 ----- ----- ----- -0.041 RESID 4 (N): ----- 0.051 ----- ----- ----- 0.797 RESID 5 (F): ----- -0.097 ----- ----- ----- 0.938 RESID 6 (L): ----- -0.087 ----- ----- ----- -0.383 RESID 7 (C): ----- -0.307 ----- ----- ----- -0.328 RESID 8 (K): ----- -0.240 ----- ----- ----- 1.161 RESID 9 (L): ----- 0.126 ----- ----- ----- 0.792 RESID 10 (K): ----- -0.015 ----- ----- ----- -0.685 RESID 11 (E): ----- -0.523 ----- ----- ----- -0.252 RESID 12 (K): ----- -0.308 ----- ----- ----- -0.959 RESID 13 (L): ----- -0.246 ----- ----- ----- -1.000 RESID 14 (R): ----- -0.342 ----- ----- ----- -0.747 RESID 15 (T): ----- 0.130 ----- ----- ----- 0.136 RESID 16 (V): ----- 0.044 ----- ----- ----- 0.159 RESID 17 (I): ----- 0.233 ----- ----- ----- 0.092 RESID 18 (T): ----- 0.140 ----- ----- ----- 0.278 RESID 19 (S): ----- -0.024 ----- ----- ----- 0.223 RESID 20 (H): ----- -0.008 ----- ----- ----- 1.122 RESID 21 (I): ----- -0.078 ----- ----- ----- 0.988 RESID 22 (D): ----- 0.070 ----- ----- ----- 0.516 RESID 23 (K): ----- 0.111 ----- ----- ----- -1.190 RESID 24 (V): ----- 0.165 ----- ----- ----- -0.210 RESID 25 (L): ----- -0.072 ----- ----- ----- 0.358 RESID 26 (R): ----- -0.253 ----- ----- ----- -0.987 RESID 27 (P): ----- -0.370 ----- ----- ----- ----- RESID 28 (Q): ----- -0.061 ----- ----- ----- 0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 27 Average Difference: 0.079 +/- 0.190 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: 0.687 ppm Count: 26 Average Difference: -0.057 +/- 0.698 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.407 4.407 4.556 -0.149 RESID 2 (K): H 8.521 8.521 8.621 -0.100 RESID 3 (C): HA 4.554 4.554 4.198 0.356 RESID 3 (C): H 8.777 8.777 8.576 0.201 RESID 4 (N): HA 4.753 4.753 4.546 0.206 RESID 4 (N): H 8.510 8.510 7.619 0.891 RESID 5 (F): HA 4.587 4.587 4.673 -0.086 RESID 5 (F): H 8.325 8.325 7.777 0.548 RESID 6 (L): HA 4.174 4.174 4.061 0.113 RESID 6 (L): H 8.392 8.392 8.765 -0.373 RESID 7 (C): HA 4.187 4.187 4.562 -0.375 RESID 7 (C): H 8.312 8.312 9.360 -1.048 RESID 8 (K): HA 4.222 4.222 4.926 -0.704 RESID 8 (K): H 8.825 8.825 8.376 0.449 RESID 9 (L): HA 4.168 4.168 4.456 -0.288 RESID 9 (L): H 8.446 8.446 9.136 -0.690 RESID 10 (K): HA 4.605 4.605 4.445 0.160 RESID 10 (K): H 7.128 7.128 8.343 -1.215 RESID 11 (E): HA 4.021 4.021 4.119 -0.098 RESID 11 (E): H 8.326 8.326 8.309 0.017 RESID 12 (K): HA 4.163 4.163 4.350 -0.187 RESID 12 (K): H 7.321 7.321 8.587 -1.266 RESID 13 (L): HA 4.189 4.189 4.605 -0.416 RESID 13 (L): H 7.641 7.641 7.443 0.198 RESID 14 (R): HA 4.246 4.246 4.048 0.198 RESID 14 (R): H 7.713 7.713 8.638 -0.925 RESID 15 (T): HA 4.201 4.201 4.001 0.200 RESID 15 (T): H 8.441 8.441 7.957 0.484 RESID 16 (V): HA 4.223 4.223 4.109 0.114 RESID 16 (V): H 7.748 7.748 7.695 0.053 RESID 17 (I): HA 4.112 4.112 3.717 0.395 RESID 17 (I): H 8.508 8.508 8.531 -0.023 RESID 18 (T): HA 4.436 4.436 4.382 0.054 RESID 18 (T): H 8.411 8.411 7.669 0.742 RESID 19 (S): HA 4.384 4.384 4.364 0.020 RESID 19 (S): H 8.609 8.609 8.515 0.094 RESID 20 (H): HA 4.480 4.480 4.703 -0.223 RESID 20 (H): H 8.859 8.859 8.934 -0.075 RESID 21 (I): HA 4.139 4.139 3.820 0.319 RESID 21 (I): H 8.259 8.259 7.995 0.264 RESID 22 (D): HA 4.462 4.462 4.483 -0.021 RESID 22 (D): H 8.446 8.446 8.477 -0.031 RESID 23 (K): HA 4.248 4.248 4.335 -0.087 RESID 23 (K): H 7.412 7.412 8.637 -1.225 RESID 24 (V): HA 4.255 4.255 3.722 0.533 RESID 24 (V): H 7.641 7.641 7.863 -0.222 RESID 25 (L): HA 4.443 4.443 4.621 -0.178 RESID 25 (L): H 8.421 8.421 9.165 -0.744 RESID 26 (R): HA 4.759 4.759 4.673 0.086 RESID 26 (R): H 8.479 8.479 8.034 0.445 RESID 27 (P): HA 4.322 4.322 4.693 -0.371 RESID 28 (Q): HA 4.524 4.524 4.601 -0.077 RESID 28 (Q): H 8.518 8.518 8.590 -0.072 N HA C CA CB H RESID 3 (C): ----- 0.356 ----- ----- ----- 0.201 RESID 4 (N): ----- 0.206 ----- ----- ----- 0.891 RESID 5 (F): ----- -0.086 ----- ----- ----- 0.548 RESID 6 (L): ----- 0.113 ----- ----- ----- -0.373 RESID 7 (C): ----- -0.375 ----- ----- ----- -1.048 RESID 8 (K): ----- -0.704 ----- ----- ----- 0.449 RESID 9 (L): ----- -0.288 ----- ----- ----- -0.690 RESID 10 (K): ----- 0.160 ----- ----- ----- -1.215 RESID 11 (E): ----- -0.098 ----- ----- ----- 0.017 RESID 12 (K): ----- -0.187 ----- ----- ----- -1.266 RESID 13 (L): ----- -0.416 ----- ----- ----- 0.198 RESID 14 (R): ----- 0.198 ----- ----- ----- -0.925 RESID 15 (T): ----- 0.200 ----- ----- ----- 0.484 RESID 16 (V): ----- 0.114 ----- ----- ----- 0.053 RESID 17 (I): ----- 0.395 ----- ----- ----- -0.023 RESID 18 (T): ----- 0.054 ----- ----- ----- 0.742 RESID 19 (S): ----- 0.020 ----- ----- ----- 0.094 RESID 20 (H): ----- -0.223 ----- ----- ----- -0.075 RESID 21 (I): ----- 0.319 ----- ----- ----- 0.264 RESID 22 (D): ----- -0.021 ----- ----- ----- -0.031 RESID 23 (K): ----- -0.087 ----- ----- ----- -1.225 RESID 24 (V): ----- 0.533 ----- ----- ----- -0.222 RESID 25 (L): ----- -0.178 ----- ----- ----- -0.744 RESID 26 (R): ----- 0.086 ----- ----- ----- 0.445 RESID 27 (P): ----- -0.371 ----- ----- ----- ----- RESID 28 (Q): ----- -0.077 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 27 Average Difference: 0.019 +/- 0.280 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: 0.627 ppm Count: 26 Average Difference: 0.139 +/- 0.623 ppm