For BMRB entry 25922: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.905 0.115 RESID 2 (C): H 8.589 8.589 8.325 0.264 RESID 3 (A): HA 4.503 4.503 4.492 0.011 RESID 3 (A): H 9.173 9.173 8.196 0.977 RESID 4 (K): HA 3.898 3.898 4.042 -0.144 RESID 4 (K): H 8.698 8.698 8.569 0.129 RESID 5 (E): HA 3.260 3.260 3.646 -0.386 RESID 5 (E): H 7.707 7.707 8.239 -0.532 RESID 6 (G): H 8.831 8.831 8.654 0.177 RESID 7 (E): HA 4.570 4.570 4.582 -0.012 RESID 7 (E): H 8.207 8.207 8.116 0.091 RESID 8 (V): HA 4.272 4.272 4.437 -0.165 RESID 8 (V): H 8.256 8.256 8.473 -0.217 RESID 9 (C): HA 5.133 5.133 5.378 -0.245 RESID 9 (C): H 7.738 7.738 8.079 -0.341 RESID 10 (S): HA 4.584 4.584 4.012 0.572 RESID 10 (S): H 8.384 8.384 8.448 -0.064 RESID 11 (W): HA 4.369 4.369 4.462 -0.093 RESID 11 (W): H 8.700 8.700 8.502 0.198 RESID 12 (G): H 8.032 8.032 6.671 1.361 RESID 13 (K): HA 4.382 4.382 4.453 -0.071 RESID 13 (K): H 7.461 7.461 7.301 0.160 RESID 14 (K): HA 4.362 4.362 4.521 -0.159 RESID 14 (K): H 8.261 8.261 8.291 -0.030 RESID 15 (C): HA 4.880 4.880 4.457 0.423 RESID 15 (C): H 8.890 8.890 8.967 -0.077 RESID 16 (C): HA 4.398 4.398 4.107 0.291 RESID 16 (C): H 9.363 9.363 8.247 1.116 RESID 17 (D): HA 4.564 4.564 4.916 -0.352 RESID 17 (D): H 8.622 8.622 8.468 0.154 RESID 18 (L): HA 4.896 4.896 4.357 0.539 RESID 18 (L): H 8.602 8.602 8.214 0.388 RESID 19 (D): HA 4.621 4.621 4.526 0.095 RESID 19 (D): H 8.392 8.392 8.564 -0.172 RESID 20 (N): HA 4.882 4.882 4.748 0.134 RESID 20 (N): H 8.092 8.092 7.789 0.303 RESID 21 (F): HA 5.431 5.431 5.470 -0.039 RESID 21 (F): H 8.408 8.408 8.239 0.169 RESID 22 (Y): HA 4.843 4.843 4.860 -0.017 RESID 22 (Y): H 9.268 9.268 8.491 0.777 RESID 23 (C): HA 5.071 5.071 4.901 0.170 RESID 23 (C): H 8.790 8.790 8.716 0.074 RESID 24 (P): HA 4.520 4.520 4.565 -0.045 RESID 25 (M): HA 4.534 4.534 4.656 -0.122 RESID 25 (M): H 8.540 8.540 8.519 0.021 RESID 26 (E): HA 4.552 4.552 4.504 0.048 RESID 26 (E): H 7.298 7.298 8.147 -0.849 RESID 27 (F): HA 4.385 4.385 4.305 0.080 RESID 27 (F): H 8.495 8.495 8.554 -0.059 RESID 28 (I): HA 4.192 4.192 4.655 -0.463 RESID 28 (I): H 8.183 8.183 7.860 0.323 RESID 29 (P): HA 4.455 4.455 4.447 0.008 RESID 30 (H): HA 5.146 5.146 5.112 0.034 RESID 30 (H): H 7.246 7.246 8.280 -1.034 RESID 31 (C): HA 4.510 4.510 4.316 0.194 RESID 31 (C): H 8.200 8.200 8.624 -0.424 RESID 32 (K): HA 4.869 4.869 4.690 0.179 RESID 32 (K): H 9.034 9.034 7.995 1.039 RESID 33 (K): HA 4.316 4.316 4.333 -0.017 RESID 33 (K): H 8.777 8.777 8.902 -0.125 RESID 34 (Y): HA 4.529 4.529 4.759 -0.230 RESID 34 (Y): H 8.077 8.077 8.801 -0.724 RESID 35 (K): HA 4.603 4.603 4.364 0.239 RESID 35 (K): H 8.156 8.156 8.342 -0.186 RESID 36 (P): HA 4.314 4.314 4.327 -0.013 RESID 37 (Y): HA 4.501 4.501 4.834 -0.333 RESID 37 (Y): H 8.287 8.287 7.483 0.804 RESID 38 (V): HA 4.298 4.298 4.531 -0.233 RESID 38 (V): H 7.789 7.789 7.439 0.350 RESID 39 (P): HA 4.310 4.310 4.492 -0.182 RESID 40 (V): HA 4.151 4.151 4.612 -0.461 RESID 40 (V): H 8.174 8.174 8.255 -0.081 RESID 41 (T): HA 4.469 4.469 4.650 -0.181 RESID 41 (T): H 8.286 8.286 8.787 -0.501 N HA C CA CB H RESID 3 (A): ----- 0.011 ----- ----- ----- 0.977 RESID 4 (K): ----- -0.144 ----- ----- ----- 0.129 RESID 5 (E): ----- -0.386 ----- ----- ----- -0.532 RESID 6 (G): ----- ----- ----- ----- ----- 0.177 RESID 7 (E): ----- -0.012 ----- ----- ----- 0.091 RESID 8 (V): ----- -0.165 ----- ----- ----- -0.217 RESID 9 (C): ----- -0.245 ----- ----- ----- -0.341 RESID 10 (S): ----- 0.572 ----- ----- ----- -0.064 RESID 11 (W): ----- -0.093 ----- ----- ----- 0.198 RESID 12 (G): ----- ----- ----- ----- ----- 1.361 RESID 13 (K): ----- -0.071 ----- ----- ----- 0.160 RESID 14 (K): ----- -0.159 ----- ----- ----- -0.030 RESID 15 (C): ----- 0.423 ----- ----- ----- -0.077 RESID 16 (C): ----- 0.291 ----- ----- ----- 1.116 RESID 17 (D): ----- -0.352 ----- ----- ----- 0.154 RESID 18 (L): ----- 0.539 ----- ----- ----- 0.388 RESID 19 (D): ----- 0.095 ----- ----- ----- -0.172 RESID 20 (N): ----- 0.134 ----- ----- ----- 0.303 RESID 21 (F): ----- -0.039 ----- ----- ----- 0.169 RESID 22 (Y): ----- -0.017 ----- ----- ----- 0.777 RESID 23 (C): ----- 0.170 ----- ----- ----- 0.074 RESID 24 (P): ----- -0.045 ----- ----- ----- ----- RESID 25 (M): ----- -0.122 ----- ----- ----- 0.021 RESID 26 (E): ----- 0.048 ----- ----- ----- -0.849 RESID 27 (F): ----- 0.080 ----- ----- ----- -0.059 RESID 28 (I): ----- -0.463 ----- ----- ----- 0.323 RESID 29 (P): ----- 0.008 ----- ----- ----- ----- RESID 30 (H): ----- 0.034 ----- ----- ----- -1.034 RESID 31 (C): ----- 0.194 ----- ----- ----- -0.424 RESID 32 (K): ----- 0.179 ----- ----- ----- 1.039 RESID 33 (K): ----- -0.017 ----- ----- ----- -0.125 RESID 34 (Y): ----- -0.230 ----- ----- ----- -0.724 RESID 35 (K): ----- 0.239 ----- ----- ----- -0.186 RESID 36 (P): ----- -0.013 ----- ----- ----- ----- RESID 37 (Y): ----- -0.333 ----- ----- ----- 0.804 RESID 38 (V): ----- -0.233 ----- ----- ----- 0.350 RESID 39 (P): ----- -0.182 ----- ----- ----- ----- RESID 40 (V): ----- -0.461 ----- ----- ----- -0.081 RESID 41 (T): ----- -0.181 ----- ----- ----- -0.501 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 42 Average Difference: -0.043 +/- 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: 0.537 ppm Count: 36 Average Difference: -0.096 +/- 0.536 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.715 0.305 RESID 2 (C): H 8.589 8.589 8.236 0.353 RESID 3 (A): HA 4.503 4.503 4.459 0.044 RESID 3 (A): H 9.173 9.173 8.188 0.985 RESID 4 (K): HA 3.898 3.898 4.117 -0.219 RESID 4 (K): H 8.698 8.698 8.559 0.139 RESID 5 (E): HA 3.260 3.260 3.927 -0.667 RESID 5 (E): H 7.707 7.707 8.189 -0.482 RESID 6 (G): H 8.831 8.831 8.746 0.085 RESID 7 (E): HA 4.570 4.570 4.407 0.163 RESID 7 (E): H 8.207 8.207 7.772 0.435 RESID 8 (V): HA 4.272 4.272 3.620 0.652 RESID 8 (V): H 8.256 8.256 7.975 0.281 RESID 9 (C): HA 5.133 5.133 4.809 0.324 RESID 9 (C): H 7.738 7.738 8.052 -0.314 RESID 10 (S): HA 4.584 4.584 4.072 0.512 RESID 10 (S): H 8.384 8.384 8.284 0.100 RESID 11 (W): HA 4.369 4.369 4.493 -0.124 RESID 11 (W): H 8.700 8.700 8.556 0.144 RESID 12 (G): H 8.032 8.032 6.654 1.378 RESID 13 (K): HA 4.382 4.382 4.186 0.196 RESID 13 (K): H 7.461 7.461 7.018 0.443 RESID 14 (K): HA 4.362 4.362 4.461 -0.099 RESID 14 (K): H 8.261 8.261 8.355 -0.094 RESID 15 (C): HA 4.880 4.880 4.565 0.315 RESID 15 (C): H 8.890 8.890 8.834 0.056 RESID 16 (C): HA 4.398 4.398 4.166 0.232 RESID 16 (C): H 9.363 9.363 8.445 0.918 RESID 17 (D): HA 4.564 4.564 4.863 -0.299 RESID 17 (D): H 8.622 8.622 8.046 0.576 RESID 18 (L): HA 4.896 4.896 4.182 0.714 RESID 18 (L): H 8.602 8.602 8.626 -0.024 RESID 19 (D): HA 4.621 4.621 4.541 0.080 RESID 19 (D): H 8.392 8.392 8.480 -0.088 RESID 20 (N): HA 4.882 4.882 4.686 0.196 RESID 20 (N): H 8.092 8.092 8.425 -0.333 RESID 21 (F): HA 5.431 5.431 5.628 -0.197 RESID 21 (F): H 8.408 8.408 8.040 0.368 RESID 22 (Y): HA 4.843 4.843 4.983 -0.140 RESID 22 (Y): H 9.268 9.268 7.948 1.320 RESID 23 (C): HA 5.071 5.071 4.986 0.085 RESID 23 (C): H 8.790 8.790 8.829 -0.039 RESID 24 (P): HA 4.520 4.520 4.569 -0.049 RESID 25 (M): HA 4.534 4.534 4.468 0.066 RESID 25 (M): H 8.540 8.540 8.650 -0.110 RESID 26 (E): HA 4.552 4.552 4.605 -0.053 RESID 26 (E): H 7.298 7.298 7.878 -0.580 RESID 27 (F): HA 4.385 4.385 4.334 0.051 RESID 27 (F): H 8.495 8.495 8.696 -0.201 RESID 28 (I): HA 4.192 4.192 4.717 -0.525 RESID 28 (I): H 8.183 8.183 7.918 0.265 RESID 29 (P): HA 4.455 4.455 4.413 0.042 RESID 30 (H): HA 5.146 5.146 4.620 0.526 RESID 30 (H): H 7.246 7.246 8.275 -1.029 RESID 31 (C): HA 4.510 4.510 4.403 0.107 RESID 31 (C): H 8.200 8.200 8.964 -0.764 RESID 32 (K): HA 4.869 4.869 4.732 0.137 RESID 32 (K): H 9.034 9.034 7.687 1.347 RESID 33 (K): HA 4.316 4.316 4.355 -0.039 RESID 33 (K): H 8.777 8.777 8.512 0.265 RESID 34 (Y): HA 4.529 4.529 4.246 0.283 RESID 34 (Y): H 8.077 8.077 7.546 0.531 RESID 35 (K): HA 4.603 4.603 4.543 0.060 RESID 35 (K): H 8.156 8.156 8.320 -0.164 RESID 36 (P): HA 4.314 4.314 4.528 -0.214 RESID 37 (Y): HA 4.501 4.501 4.702 -0.201 RESID 37 (Y): H 8.287 8.287 8.589 -0.302 RESID 38 (V): HA 4.298 4.298 4.688 -0.390 RESID 38 (V): H 7.789 7.789 7.493 0.296 RESID 39 (P): HA 4.310 4.310 4.572 -0.262 RESID 40 (V): HA 4.151 4.151 3.872 0.279 RESID 40 (V): H 8.174 8.174 8.317 -0.143 RESID 41 (T): HA 4.469 4.469 4.389 0.080 RESID 41 (T): H 8.286 8.286 7.877 0.409 N HA C CA CB H RESID 3 (A): ----- 0.044 ----- ----- ----- 0.985 RESID 4 (K): ----- -0.219 ----- ----- ----- 0.139 RESID 5 (E): ----- -0.667 ----- ----- ----- -0.482 RESID 6 (G): ----- ----- ----- ----- ----- 0.085 RESID 7 (E): ----- 0.163 ----- ----- ----- 0.435 RESID 8 (V): ----- 0.652 ----- ----- ----- 0.281 RESID 9 (C): ----- 0.324 ----- ----- ----- -0.314 RESID 10 (S): ----- 0.512 ----- ----- ----- 0.100 RESID 11 (W): ----- -0.124 ----- ----- ----- 0.144 RESID 12 (G): ----- ----- ----- ----- ----- 1.378 RESID 13 (K): ----- 0.196 ----- ----- ----- 0.443 RESID 14 (K): ----- -0.099 ----- ----- ----- -0.094 RESID 15 (C): ----- 0.315 ----- ----- ----- 0.056 RESID 16 (C): ----- 0.232 ----- ----- ----- 0.918 RESID 17 (D): ----- -0.299 ----- ----- ----- 0.576 RESID 18 (L): ----- 0.714 ----- ----- ----- -0.024 RESID 19 (D): ----- 0.080 ----- ----- ----- -0.088 RESID 20 (N): ----- 0.196 ----- ----- ----- -0.333 RESID 21 (F): ----- -0.197 ----- ----- ----- 0.368 RESID 22 (Y): ----- -0.140 ----- ----- ----- 1.320 RESID 23 (C): ----- 0.085 ----- ----- ----- -0.039 RESID 24 (P): ----- -0.049 ----- ----- ----- ----- RESID 25 (M): ----- 0.066 ----- ----- ----- -0.110 RESID 26 (E): ----- -0.053 ----- ----- ----- -0.580 RESID 27 (F): ----- 0.051 ----- ----- ----- -0.201 RESID 28 (I): ----- -0.525 ----- ----- ----- 0.265 RESID 29 (P): ----- 0.042 ----- ----- ----- ----- RESID 30 (H): ----- 0.526 ----- ----- ----- -1.029 RESID 31 (C): ----- 0.107 ----- ----- ----- -0.764 RESID 32 (K): ----- 0.137 ----- ----- ----- 1.347 RESID 33 (K): ----- -0.039 ----- ----- ----- 0.265 RESID 34 (Y): ----- 0.283 ----- ----- ----- 0.531 RESID 35 (K): ----- 0.060 ----- ----- ----- -0.164 RESID 36 (P): ----- -0.214 ----- ----- ----- ----- RESID 37 (Y): ----- -0.201 ----- ----- ----- -0.302 RESID 38 (V): ----- -0.390 ----- ----- ----- 0.296 RESID 39 (P): ----- -0.262 ----- ----- ----- ----- RESID 40 (V): ----- 0.279 ----- ----- ----- -0.143 RESID 41 (T): ----- 0.080 ----- ----- ----- 0.409 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 42 Average Difference: -0.109 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 36 Average Difference: -0.167 +/- 0.552 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.765 0.255 RESID 2 (C): H 8.589 8.589 8.193 0.397 RESID 3 (A): HA 4.503 4.503 4.535 -0.032 RESID 3 (A): H 9.173 9.173 8.275 0.898 RESID 4 (K): HA 3.898 3.898 4.019 -0.121 RESID 4 (K): H 8.698 8.698 8.561 0.137 RESID 5 (E): HA 3.260 3.260 3.566 -0.306 RESID 5 (E): H 7.707 7.707 8.227 -0.520 RESID 6 (G): H 8.831 8.831 8.945 -0.114 RESID 7 (E): HA 4.570 4.570 4.537 0.033 RESID 7 (E): H 8.207 8.207 7.873 0.334 RESID 8 (V): HA 4.272 4.272 4.068 0.204 RESID 8 (V): H 8.256 8.256 8.468 -0.212 RESID 9 (C): HA 5.133 5.133 4.900 0.233 RESID 9 (C): H 7.738 7.738 8.504 -0.766 RESID 10 (S): HA 4.584 4.584 4.053 0.531 RESID 10 (S): H 8.384 8.384 8.199 0.185 RESID 11 (W): HA 4.369 4.369 4.481 -0.112 RESID 11 (W): H 8.700 8.700 8.511 0.189 RESID 12 (G): H 8.032 8.032 6.734 1.298 RESID 13 (K): HA 4.382 4.382 4.198 0.184 RESID 13 (K): H 7.461 7.461 7.071 0.390 RESID 14 (K): HA 4.362 4.362 4.521 -0.159 RESID 14 (K): H 8.261 8.261 8.279 -0.018 RESID 15 (C): HA 4.880 4.880 4.550 0.330 RESID 15 (C): H 8.890 8.890 8.803 0.087 RESID 16 (C): HA 4.398 4.398 4.131 0.267 RESID 16 (C): H 9.363 9.363 8.314 1.049 RESID 17 (D): HA 4.564 4.564 4.921 -0.357 RESID 17 (D): H 8.622 8.622 7.937 0.685 RESID 18 (L): HA 4.896 4.896 4.559 0.337 RESID 18 (L): H 8.602 8.602 8.482 0.120 RESID 19 (D): HA 4.621 4.621 4.586 0.035 RESID 19 (D): H 8.392 8.392 8.536 -0.143 RESID 20 (N): HA 4.882 4.882 4.762 0.120 RESID 20 (N): H 8.092 8.092 7.721 0.371 RESID 21 (F): HA 5.431 5.431 5.514 -0.083 RESID 21 (F): H 8.408 8.408 8.051 0.357 RESID 22 (Y): HA 4.843 4.843 4.901 -0.058 RESID 22 (Y): H 9.268 9.268 8.055 1.213 RESID 23 (C): HA 5.071 5.071 4.964 0.107 RESID 23 (C): H 8.790 8.790 8.709 0.081 RESID 24 (P): HA 4.520 4.520 4.525 -0.005 RESID 25 (M): HA 4.534 4.534 4.482 0.052 RESID 25 (M): H 8.540 8.540 8.550 -0.010 RESID 26 (E): HA 4.552 4.552 4.541 0.011 RESID 26 (E): H 7.298 7.298 7.968 -0.670 RESID 27 (F): HA 4.385 4.385 4.400 -0.015 RESID 27 (F): H 8.495 8.495 8.293 0.202 RESID 28 (I): HA 4.192 4.192 4.644 -0.452 RESID 28 (I): H 8.183 8.183 7.809 0.374 RESID 29 (P): HA 4.455 4.455 4.375 0.080 RESID 30 (H): HA 5.146 5.146 5.052 0.094 RESID 30 (H): H 7.246 7.246 8.364 -1.118 RESID 31 (C): HA 4.510 4.510 4.401 0.109 RESID 31 (C): H 8.200 8.200 8.742 -0.542 RESID 32 (K): HA 4.869 4.869 4.714 0.155 RESID 32 (K): H 9.034 9.034 7.900 1.134 RESID 33 (K): HA 4.316 4.316 4.335 -0.019 RESID 33 (K): H 8.777 8.777 8.833 -0.056 RESID 34 (Y): HA 4.529 4.529 4.783 -0.254 RESID 34 (Y): H 8.077 8.077 8.366 -0.289 RESID 35 (K): HA 4.603 4.603 4.498 0.105 RESID 35 (K): H 8.156 8.156 8.301 -0.145 RESID 36 (P): HA 4.314 4.314 4.513 -0.199 RESID 37 (Y): HA 4.501 4.501 5.098 -0.597 RESID 37 (Y): H 8.287 8.287 7.984 0.303 RESID 38 (V): HA 4.298 4.298 4.773 -0.475 RESID 38 (V): H 7.789 7.789 8.769 -0.980 RESID 39 (P): HA 4.310 4.310 4.823 -0.513 RESID 40 (V): HA 4.151 4.151 4.805 -0.654 RESID 40 (V): H 8.174 8.174 8.743 -0.569 RESID 41 (T): HA 4.469 4.469 4.869 -0.400 RESID 41 (T): H 8.286 8.286 8.850 -0.564 N HA C CA CB H RESID 3 (A): ----- -0.032 ----- ----- ----- 0.898 RESID 4 (K): ----- -0.121 ----- ----- ----- 0.137 RESID 5 (E): ----- -0.306 ----- ----- ----- -0.520 RESID 6 (G): ----- ----- ----- ----- ----- -0.114 RESID 7 (E): ----- 0.033 ----- ----- ----- 0.334 RESID 8 (V): ----- 0.204 ----- ----- ----- -0.212 RESID 9 (C): ----- 0.233 ----- ----- ----- -0.766 RESID 10 (S): ----- 0.531 ----- ----- ----- 0.185 RESID 11 (W): ----- -0.112 ----- ----- ----- 0.189 RESID 12 (G): ----- ----- ----- ----- ----- 1.298 RESID 13 (K): ----- 0.184 ----- ----- ----- 0.390 RESID 14 (K): ----- -0.159 ----- ----- ----- -0.018 RESID 15 (C): ----- 0.330 ----- ----- ----- 0.087 RESID 16 (C): ----- 0.267 ----- ----- ----- 1.049 RESID 17 (D): ----- -0.357 ----- ----- ----- 0.685 RESID 18 (L): ----- 0.337 ----- ----- ----- 0.120 RESID 19 (D): ----- 0.035 ----- ----- ----- -0.143 RESID 20 (N): ----- 0.120 ----- ----- ----- 0.371 RESID 21 (F): ----- -0.083 ----- ----- ----- 0.357 RESID 22 (Y): ----- -0.058 ----- ----- ----- 1.213 RESID 23 (C): ----- 0.107 ----- ----- ----- 0.081 RESID 24 (P): ----- -0.005 ----- ----- ----- ----- RESID 25 (M): ----- 0.052 ----- ----- ----- -0.010 RESID 26 (E): ----- 0.011 ----- ----- ----- -0.670 RESID 27 (F): ----- -0.015 ----- ----- ----- 0.202 RESID 28 (I): ----- -0.452 ----- ----- ----- 0.374 RESID 29 (P): ----- 0.080 ----- ----- ----- ----- RESID 30 (H): ----- 0.094 ----- ----- ----- -1.118 RESID 31 (C): ----- 0.109 ----- ----- ----- -0.542 RESID 32 (K): ----- 0.155 ----- ----- ----- 1.134 RESID 33 (K): ----- -0.019 ----- ----- ----- -0.056 RESID 34 (Y): ----- -0.254 ----- ----- ----- -0.289 RESID 35 (K): ----- 0.105 ----- ----- ----- -0.145 RESID 36 (P): ----- -0.199 ----- ----- ----- ----- RESID 37 (Y): ----- -0.597 ----- ----- ----- 0.303 RESID 38 (V): ----- -0.475 ----- ----- ----- -0.980 RESID 39 (P): ----- -0.513 ----- ----- ----- ----- RESID 40 (V): ----- -0.654 ----- ----- ----- -0.569 RESID 41 (T): ----- -0.400 ----- ----- ----- -0.564 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 42 Average Difference: -0.035 +/- 0.377 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: 0.590 ppm Count: 36 Average Difference: -0.086 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.674 0.346 RESID 2 (C): H 8.589 8.589 8.402 0.187 RESID 3 (A): HA 4.503 4.503 4.488 0.015 RESID 3 (A): H 9.173 9.173 8.315 0.858 RESID 4 (K): HA 3.898 3.898 4.157 -0.259 RESID 4 (K): H 8.698 8.698 8.544 0.154 RESID 5 (E): HA 3.260 3.260 3.615 -0.355 RESID 5 (E): H 7.707 7.707 8.173 -0.466 RESID 6 (G): H 8.831 8.831 8.966 -0.135 RESID 7 (E): HA 4.570 4.570 4.776 -0.206 RESID 7 (E): H 8.207 8.207 7.951 0.256 RESID 8 (V): HA 4.272 4.272 3.990 0.282 RESID 8 (V): H 8.256 8.256 8.556 -0.300 RESID 9 (C): HA 5.133 5.133 4.869 0.264 RESID 9 (C): H 7.738 7.738 8.325 -0.587 RESID 10 (S): HA 4.584 4.584 4.071 0.513 RESID 10 (S): H 8.384 8.384 8.293 0.091 RESID 11 (W): HA 4.369 4.369 4.487 -0.118 RESID 11 (W): H 8.700 8.700 8.500 0.200 RESID 12 (G): H 8.032 8.032 6.673 1.359 RESID 13 (K): HA 4.382 4.382 4.203 0.179 RESID 13 (K): H 7.461 7.461 7.278 0.183 RESID 14 (K): HA 4.362 4.362 4.555 -0.193 RESID 14 (K): H 8.261 8.261 8.243 0.018 RESID 15 (C): HA 4.880 4.880 4.774 0.106 RESID 15 (C): H 8.890 8.890 8.700 0.190 RESID 16 (C): HA 4.398 4.398 4.191 0.207 RESID 16 (C): H 9.363 9.363 8.479 0.884 RESID 17 (D): HA 4.564 4.564 4.939 -0.375 RESID 17 (D): H 8.622 8.622 8.072 0.550 RESID 18 (L): HA 4.896 4.896 4.600 0.296 RESID 18 (L): H 8.602 8.602 8.626 -0.024 RESID 19 (D): HA 4.621 4.621 4.778 -0.157 RESID 19 (D): H 8.392 8.392 8.506 -0.114 RESID 20 (N): HA 4.882 4.882 4.860 0.022 RESID 20 (N): H 8.092 8.092 8.367 -0.275 RESID 21 (F): HA 5.431 5.431 5.402 0.029 RESID 21 (F): H 8.408 8.408 8.053 0.355 RESID 22 (Y): HA 4.843 4.843 4.869 -0.026 RESID 22 (Y): H 9.268 9.268 8.226 1.042 RESID 23 (C): HA 5.071 5.071 4.929 0.142 RESID 23 (C): H 8.790 8.790 8.712 0.078 RESID 24 (P): HA 4.520 4.520 4.604 -0.084 RESID 25 (M): HA 4.534 4.534 4.613 -0.079 RESID 25 (M): H 8.540 8.540 8.412 0.128 RESID 26 (E): HA 4.552 4.552 4.489 0.063 RESID 26 (E): H 7.298 7.298 7.468 -0.170 RESID 27 (F): HA 4.385 4.385 4.294 0.091 RESID 27 (F): H 8.495 8.495 8.604 -0.109 RESID 28 (I): HA 4.192 4.192 4.648 -0.456 RESID 28 (I): H 8.183 8.183 7.863 0.320 RESID 29 (P): HA 4.455 4.455 4.397 0.058 RESID 30 (H): HA 5.146 5.146 5.047 0.099 RESID 30 (H): H 7.246 7.246 8.328 -1.082 RESID 31 (C): HA 4.510 4.510 4.280 0.230 RESID 31 (C): H 8.200 8.200 8.593 -0.393 RESID 32 (K): HA 4.869 4.869 4.719 0.150 RESID 32 (K): H 9.034 9.034 7.921 1.113 RESID 33 (K): HA 4.316 4.316 4.270 0.046 RESID 33 (K): H 8.777 8.777 8.794 -0.017 RESID 34 (Y): HA 4.529 4.529 4.639 -0.110 RESID 34 (Y): H 8.077 8.077 8.493 -0.416 RESID 35 (K): HA 4.603 4.603 3.793 0.810 RESID 35 (K): H 8.156 8.156 8.495 -0.339 RESID 36 (P): HA 4.314 4.314 4.279 0.035 RESID 37 (Y): HA 4.501 4.501 4.625 -0.124 RESID 37 (Y): H 8.287 8.287 8.770 -0.483 RESID 38 (V): HA 4.298 4.298 4.441 -0.143 RESID 38 (V): H 7.789 7.789 8.377 -0.588 RESID 39 (P): HA 4.310 4.310 4.584 -0.274 RESID 40 (V): HA 4.151 4.151 4.100 0.051 RESID 40 (V): H 8.174 8.174 8.252 -0.078 RESID 41 (T): HA 4.469 4.469 4.602 -0.133 RESID 41 (T): H 8.286 8.286 8.211 0.075 N HA C CA CB H RESID 3 (A): ----- 0.015 ----- ----- ----- 0.858 RESID 4 (K): ----- -0.259 ----- ----- ----- 0.154 RESID 5 (E): ----- -0.355 ----- ----- ----- -0.466 RESID 6 (G): ----- ----- ----- ----- ----- -0.135 RESID 7 (E): ----- -0.206 ----- ----- ----- 0.256 RESID 8 (V): ----- 0.282 ----- ----- ----- -0.300 RESID 9 (C): ----- 0.264 ----- ----- ----- -0.587 RESID 10 (S): ----- 0.513 ----- ----- ----- 0.091 RESID 11 (W): ----- -0.118 ----- ----- ----- 0.200 RESID 12 (G): ----- ----- ----- ----- ----- 1.359 RESID 13 (K): ----- 0.179 ----- ----- ----- 0.183 RESID 14 (K): ----- -0.193 ----- ----- ----- 0.018 RESID 15 (C): ----- 0.106 ----- ----- ----- 0.190 RESID 16 (C): ----- 0.207 ----- ----- ----- 0.884 RESID 17 (D): ----- -0.375 ----- ----- ----- 0.550 RESID 18 (L): ----- 0.296 ----- ----- ----- -0.024 RESID 19 (D): ----- -0.157 ----- ----- ----- -0.114 RESID 20 (N): ----- 0.022 ----- ----- ----- -0.275 RESID 21 (F): ----- 0.029 ----- ----- ----- 0.355 RESID 22 (Y): ----- -0.026 ----- ----- ----- 1.042 RESID 23 (C): ----- 0.142 ----- ----- ----- 0.078 RESID 24 (P): ----- -0.084 ----- ----- ----- ----- RESID 25 (M): ----- -0.079 ----- ----- ----- 0.128 RESID 26 (E): ----- 0.063 ----- ----- ----- -0.170 RESID 27 (F): ----- 0.091 ----- ----- ----- -0.109 RESID 28 (I): ----- -0.456 ----- ----- ----- 0.320 RESID 29 (P): ----- 0.058 ----- ----- ----- ----- RESID 30 (H): ----- 0.099 ----- ----- ----- -1.082 RESID 31 (C): ----- 0.230 ----- ----- ----- -0.393 RESID 32 (K): ----- 0.150 ----- ----- ----- 1.113 RESID 33 (K): ----- 0.046 ----- ----- ----- -0.017 RESID 34 (Y): ----- -0.110 ----- ----- ----- -0.416 RESID 35 (K): ----- 0.810 ----- ----- ----- -0.339 RESID 36 (P): ----- 0.035 ----- ----- ----- ----- RESID 37 (Y): ----- -0.124 ----- ----- ----- -0.483 RESID 38 (V): ----- -0.143 ----- ----- ----- -0.588 RESID 39 (P): ----- -0.274 ----- ----- ----- ----- RESID 40 (V): ----- 0.051 ----- ----- ----- -0.078 RESID 41 (T): ----- -0.133 ----- ----- ----- 0.075 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: 42 Average Difference: -0.087 +/- 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: 0.513 ppm Count: 36 Average Difference: -0.068 +/- 0.516 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.979 0.041 RESID 2 (C): H 8.589 8.589 8.394 0.195 RESID 3 (A): HA 4.503 4.503 5.025 -0.522 RESID 3 (A): H 9.173 9.173 8.255 0.918 RESID 4 (K): HA 3.898 3.898 4.345 -0.447 RESID 4 (K): H 8.698 8.698 9.452 -0.754 RESID 5 (E): HA 3.260 3.260 3.949 -0.689 RESID 5 (E): H 7.707 7.707 8.235 -0.528 RESID 6 (G): H 8.831 8.831 8.713 0.118 RESID 7 (E): HA 4.570 4.570 4.596 -0.026 RESID 7 (E): H 8.207 8.207 7.762 0.445 RESID 8 (V): HA 4.272 4.272 4.428 -0.156 RESID 8 (V): H 8.256 8.256 8.552 -0.296 RESID 9 (C): HA 5.133 5.133 5.123 0.010 RESID 9 (C): H 7.738 7.738 8.070 -0.332 RESID 10 (S): HA 4.584 4.584 4.165 0.419 RESID 10 (S): H 8.384 8.384 8.517 -0.133 RESID 11 (W): HA 4.369 4.369 4.265 0.104 RESID 11 (W): H 8.700 8.700 8.524 0.176 RESID 12 (G): H 8.032 8.032 8.350 -0.318 RESID 13 (K): HA 4.382 4.382 4.589 -0.207 RESID 13 (K): H 7.461 7.461 8.272 -0.811 RESID 14 (K): HA 4.362 4.362 4.577 -0.215 RESID 14 (K): H 8.261 8.261 8.391 -0.130 RESID 15 (C): HA 4.880 4.880 4.554 0.326 RESID 15 (C): H 8.890 8.890 8.852 0.038 RESID 16 (C): HA 4.398 4.398 4.180 0.218 RESID 16 (C): H 9.363 9.363 8.599 0.764 RESID 17 (D): HA 4.564 4.564 4.872 -0.308 RESID 17 (D): H 8.622 8.622 7.870 0.752 RESID 18 (L): HA 4.896 4.896 4.155 0.741 RESID 18 (L): H 8.602 8.602 8.266 0.336 RESID 19 (D): HA 4.621 4.621 4.497 0.124 RESID 19 (D): H 8.392 8.392 8.556 -0.164 RESID 20 (N): HA 4.882 4.882 4.502 0.380 RESID 20 (N): H 8.092 8.092 8.391 -0.299 RESID 21 (F): HA 5.431 5.431 5.447 -0.016 RESID 21 (F): H 8.408 8.408 7.913 0.495 RESID 22 (Y): HA 4.843 4.843 4.957 -0.114 RESID 22 (Y): H 9.268 9.268 8.099 1.169 RESID 23 (C): HA 5.071 5.071 4.988 0.083 RESID 23 (C): H 8.790 8.790 8.824 -0.034 RESID 24 (P): HA 4.520 4.520 4.538 -0.018 RESID 25 (M): HA 4.534 4.534 4.539 -0.005 RESID 25 (M): H 8.540 8.540 8.679 -0.139 RESID 26 (E): HA 4.552 4.552 4.692 -0.140 RESID 26 (E): H 7.298 7.298 7.766 -0.468 RESID 27 (F): HA 4.385 4.385 4.482 -0.097 RESID 27 (F): H 8.495 8.495 8.692 -0.197 RESID 28 (I): HA 4.192 4.192 4.498 -0.306 RESID 28 (I): H 8.183 8.183 7.706 0.477 RESID 29 (P): HA 4.455 4.455 4.428 0.027 RESID 30 (H): HA 5.146 5.146 5.157 -0.011 RESID 30 (H): H 7.246 7.246 8.080 -0.834 RESID 31 (C): HA 4.510 4.510 4.453 0.057 RESID 31 (C): H 8.200 8.200 8.690 -0.490 RESID 32 (K): HA 4.869 4.869 4.737 0.132 RESID 32 (K): H 9.034 9.034 7.785 1.249 RESID 33 (K): HA 4.316 4.316 3.882 0.434 RESID 33 (K): H 8.777 8.777 8.745 0.032 RESID 34 (Y): HA 4.529 4.529 4.646 -0.117 RESID 34 (Y): H 8.077 8.077 8.645 -0.568 RESID 35 (K): HA 4.603 4.603 3.920 0.683 RESID 35 (K): H 8.156 8.156 8.606 -0.450 RESID 36 (P): HA 4.314 4.314 3.842 0.472 RESID 37 (Y): HA 4.501 4.501 4.671 -0.170 RESID 37 (Y): H 8.287 8.287 7.633 0.654 RESID 38 (V): HA 4.298 4.298 4.462 -0.164 RESID 38 (V): H 7.789 7.789 8.357 -0.568 RESID 39 (P): HA 4.310 4.310 4.669 -0.359 RESID 40 (V): HA 4.151 4.151 4.240 -0.089 RESID 40 (V): H 8.174 8.174 8.238 -0.064 RESID 41 (T): HA 4.469 4.469 4.358 0.111 RESID 41 (T): H 8.286 8.286 8.410 -0.124 N HA C CA CB H RESID 3 (A): ----- -0.522 ----- ----- ----- 0.918 RESID 4 (K): ----- -0.447 ----- ----- ----- -0.754 RESID 5 (E): ----- -0.689 ----- ----- ----- -0.528 RESID 6 (G): ----- ----- ----- ----- ----- 0.118 RESID 7 (E): ----- -0.026 ----- ----- ----- 0.445 RESID 8 (V): ----- -0.156 ----- ----- ----- -0.296 RESID 9 (C): ----- 0.010 ----- ----- ----- -0.332 RESID 10 (S): ----- 0.419 ----- ----- ----- -0.133 RESID 11 (W): ----- 0.104 ----- ----- ----- 0.176 RESID 12 (G): ----- ----- ----- ----- ----- -0.318 RESID 13 (K): ----- -0.207 ----- ----- ----- -0.811 RESID 14 (K): ----- -0.215 ----- ----- ----- -0.130 RESID 15 (C): ----- 0.326 ----- ----- ----- 0.038 RESID 16 (C): ----- 0.218 ----- ----- ----- 0.764 RESID 17 (D): ----- -0.308 ----- ----- ----- 0.752 RESID 18 (L): ----- 0.741 ----- ----- ----- 0.336 RESID 19 (D): ----- 0.124 ----- ----- ----- -0.164 RESID 20 (N): ----- 0.380 ----- ----- ----- -0.299 RESID 21 (F): ----- -0.016 ----- ----- ----- 0.495 RESID 22 (Y): ----- -0.114 ----- ----- ----- 1.169 RESID 23 (C): ----- 0.083 ----- ----- ----- -0.034 RESID 24 (P): ----- -0.018 ----- ----- ----- ----- RESID 25 (M): ----- -0.005 ----- ----- ----- -0.139 RESID 26 (E): ----- -0.140 ----- ----- ----- -0.468 RESID 27 (F): ----- -0.097 ----- ----- ----- -0.197 RESID 28 (I): ----- -0.306 ----- ----- ----- 0.477 RESID 29 (P): ----- 0.027 ----- ----- ----- ----- RESID 30 (H): ----- -0.011 ----- ----- ----- -0.834 RESID 31 (C): ----- 0.057 ----- ----- ----- -0.490 RESID 32 (K): ----- 0.132 ----- ----- ----- 1.249 RESID 33 (K): ----- 0.434 ----- ----- ----- 0.032 RESID 34 (Y): ----- -0.117 ----- ----- ----- -0.568 RESID 35 (K): ----- 0.683 ----- ----- ----- -0.450 RESID 36 (P): ----- 0.472 ----- ----- ----- ----- RESID 37 (Y): ----- -0.170 ----- ----- ----- 0.654 RESID 38 (V): ----- -0.164 ----- ----- ----- -0.568 RESID 39 (P): ----- -0.359 ----- ----- ----- ----- RESID 40 (V): ----- -0.089 ----- ----- ----- -0.064 RESID 41 (T): ----- 0.111 ----- ----- ----- -0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 42 Average Difference: -0.033 +/- 0.323 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: 0.534 ppm Count: 36 Average Difference: -0.003 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.739 0.281 RESID 2 (C): H 8.589 8.589 8.270 0.319 RESID 3 (A): HA 4.503 4.503 4.847 -0.344 RESID 3 (A): H 9.173 9.173 8.640 0.533 RESID 4 (K): HA 3.898 3.898 4.479 -0.581 RESID 4 (K): H 8.698 8.698 9.274 -0.576 RESID 5 (E): HA 3.260 3.260 3.804 -0.544 RESID 5 (E): H 7.707 7.707 8.341 -0.634 RESID 6 (G): H 8.831 8.831 9.102 -0.271 RESID 7 (E): HA 4.570 4.570 4.645 -0.075 RESID 7 (E): H 8.207 8.207 8.314 -0.107 RESID 8 (V): HA 4.272 4.272 4.190 0.082 RESID 8 (V): H 8.256 8.256 8.502 -0.246 RESID 9 (C): HA 5.133 5.133 5.115 0.018 RESID 9 (C): H 7.738 7.738 8.098 -0.360 RESID 10 (S): HA 4.584 4.584 3.957 0.627 RESID 10 (S): H 8.384 8.384 9.284 -0.900 RESID 11 (W): HA 4.369 4.369 4.280 0.089 RESID 11 (W): H 8.700 8.700 8.197 0.503 RESID 12 (G): H 8.032 8.032 8.251 -0.219 RESID 13 (K): HA 4.382 4.382 4.636 -0.254 RESID 13 (K): H 7.461 7.461 8.067 -0.606 RESID 14 (K): HA 4.362 4.362 4.599 -0.237 RESID 14 (K): H 8.261 8.261 8.496 -0.235 RESID 15 (C): HA 4.880 4.880 4.401 0.479 RESID 15 (C): H 8.890 8.890 8.802 0.088 RESID 16 (C): HA 4.398 4.398 4.145 0.253 RESID 16 (C): H 9.363 9.363 8.857 0.506 RESID 17 (D): HA 4.564 4.564 4.610 -0.046 RESID 17 (D): H 8.622 8.622 8.365 0.257 RESID 18 (L): HA 4.896 4.896 3.980 0.916 RESID 18 (L): H 8.602 8.602 8.315 0.287 RESID 19 (D): HA 4.621 4.621 4.738 -0.117 RESID 19 (D): H 8.392 8.392 8.506 -0.114 RESID 20 (N): HA 4.882 4.882 4.607 0.275 RESID 20 (N): H 8.092 8.092 8.605 -0.513 RESID 21 (F): HA 5.431 5.431 5.455 -0.024 RESID 21 (F): H 8.408 8.408 7.972 0.436 RESID 22 (Y): HA 4.843 4.843 4.869 -0.026 RESID 22 (Y): H 9.268 9.268 8.486 0.782 RESID 23 (C): HA 5.071 5.071 4.880 0.191 RESID 23 (C): H 8.790 8.790 8.652 0.138 RESID 24 (P): HA 4.520 4.520 4.577 -0.057 RESID 25 (M): HA 4.534 4.534 4.644 -0.110 RESID 25 (M): H 8.540 8.540 8.511 0.029 RESID 26 (E): HA 4.552 4.552 4.511 0.041 RESID 26 (E): H 7.298 7.298 8.138 -0.840 RESID 27 (F): HA 4.385 4.385 4.404 -0.019 RESID 27 (F): H 8.495 8.495 8.364 0.131 RESID 28 (I): HA 4.192 4.192 4.381 -0.189 RESID 28 (I): H 8.183 8.183 7.648 0.535 RESID 29 (P): HA 4.455 4.455 4.453 0.002 RESID 30 (H): HA 5.146 5.146 5.138 0.008 RESID 30 (H): H 7.246 7.246 8.123 -0.877 RESID 31 (C): HA 4.510 4.510 4.469 0.041 RESID 31 (C): H 8.200 8.200 8.681 -0.481 RESID 32 (K): HA 4.869 4.869 4.714 0.155 RESID 32 (K): H 9.034 9.034 7.994 1.040 RESID 33 (K): HA 4.316 4.316 4.013 0.303 RESID 33 (K): H 8.777 8.777 8.591 0.186 RESID 34 (Y): HA 4.529 4.529 4.713 -0.184 RESID 34 (Y): H 8.077 8.077 8.789 -0.712 RESID 35 (K): HA 4.603 4.603 4.392 0.211 RESID 35 (K): H 8.156 8.156 8.160 -0.004 RESID 36 (P): HA 4.314 4.314 4.004 0.310 RESID 37 (Y): HA 4.501 4.501 4.231 0.270 RESID 37 (Y): H 8.287 8.287 7.533 0.754 RESID 38 (V): HA 4.298 4.298 4.363 -0.065 RESID 38 (V): H 7.789 7.789 7.400 0.389 RESID 39 (P): HA 4.310 4.310 4.282 0.028 RESID 40 (V): HA 4.151 4.151 4.338 -0.187 RESID 40 (V): H 8.174 8.174 7.404 0.770 RESID 41 (T): HA 4.469 4.469 4.659 -0.190 RESID 41 (T): H 8.286 8.286 8.281 0.005 N HA C CA CB H RESID 3 (A): ----- -0.344 ----- ----- ----- 0.533 RESID 4 (K): ----- -0.581 ----- ----- ----- -0.576 RESID 5 (E): ----- -0.544 ----- ----- ----- -0.634 RESID 6 (G): ----- ----- ----- ----- ----- -0.271 RESID 7 (E): ----- -0.075 ----- ----- ----- -0.107 RESID 8 (V): ----- 0.082 ----- ----- ----- -0.246 RESID 9 (C): ----- 0.018 ----- ----- ----- -0.360 RESID 10 (S): ----- 0.627 ----- ----- ----- -0.900 RESID 11 (W): ----- 0.089 ----- ----- ----- 0.503 RESID 12 (G): ----- ----- ----- ----- ----- -0.219 RESID 13 (K): ----- -0.254 ----- ----- ----- -0.606 RESID 14 (K): ----- -0.237 ----- ----- ----- -0.235 RESID 15 (C): ----- 0.479 ----- ----- ----- 0.088 RESID 16 (C): ----- 0.253 ----- ----- ----- 0.506 RESID 17 (D): ----- -0.046 ----- ----- ----- 0.257 RESID 18 (L): ----- 0.916 ----- ----- ----- 0.287 RESID 19 (D): ----- -0.117 ----- ----- ----- -0.114 RESID 20 (N): ----- 0.275 ----- ----- ----- -0.513 RESID 21 (F): ----- -0.024 ----- ----- ----- 0.436 RESID 22 (Y): ----- -0.026 ----- ----- ----- 0.782 RESID 23 (C): ----- 0.191 ----- ----- ----- 0.138 RESID 24 (P): ----- -0.057 ----- ----- ----- ----- RESID 25 (M): ----- -0.110 ----- ----- ----- 0.029 RESID 26 (E): ----- 0.041 ----- ----- ----- -0.840 RESID 27 (F): ----- -0.019 ----- ----- ----- 0.131 RESID 28 (I): ----- -0.189 ----- ----- ----- 0.535 RESID 29 (P): ----- 0.002 ----- ----- ----- ----- RESID 30 (H): ----- 0.008 ----- ----- ----- -0.877 RESID 31 (C): ----- 0.041 ----- ----- ----- -0.481 RESID 32 (K): ----- 0.155 ----- ----- ----- 1.040 RESID 33 (K): ----- 0.303 ----- ----- ----- 0.186 RESID 34 (Y): ----- -0.184 ----- ----- ----- -0.712 RESID 35 (K): ----- 0.211 ----- ----- ----- -0.004 RESID 36 (P): ----- 0.310 ----- ----- ----- ----- RESID 37 (Y): ----- 0.270 ----- ----- ----- 0.754 RESID 38 (V): ----- -0.065 ----- ----- ----- 0.389 RESID 39 (P): ----- 0.028 ----- ----- ----- ----- RESID 40 (V): ----- -0.187 ----- ----- ----- 0.770 RESID 41 (T): ----- -0.190 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 42 Average Difference: -0.058 +/- 0.305 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: 0.511 ppm Count: 36 Average Difference: 0.000 +/- 0.518 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.772 0.248 RESID 2 (C): H 8.589 8.589 7.610 0.979 RESID 3 (A): HA 4.503 4.503 4.728 -0.225 RESID 3 (A): H 9.173 9.173 8.791 0.382 RESID 4 (K): HA 3.898 3.898 4.354 -0.456 RESID 4 (K): H 8.698 8.698 9.479 -0.781 RESID 5 (E): HA 3.260 3.260 3.714 -0.454 RESID 5 (E): H 7.707 7.707 8.301 -0.594 RESID 6 (G): H 8.831 8.831 9.050 -0.219 RESID 7 (E): HA 4.570 4.570 4.608 -0.038 RESID 7 (E): H 8.207 8.207 8.233 -0.026 RESID 8 (V): HA 4.272 4.272 4.166 0.106 RESID 8 (V): H 8.256 8.256 8.485 -0.229 RESID 9 (C): HA 5.133 5.133 5.032 0.101 RESID 9 (C): H 7.738 7.738 8.320 -0.582 RESID 10 (S): HA 4.584 4.584 4.025 0.559 RESID 10 (S): H 8.384 8.384 9.382 -0.998 RESID 11 (W): HA 4.369 4.369 4.409 -0.040 RESID 11 (W): H 8.700 8.700 8.210 0.490 RESID 12 (G): H 8.032 8.032 7.997 0.035 RESID 13 (K): HA 4.382 4.382 4.600 -0.218 RESID 13 (K): H 7.461 7.461 7.987 -0.526 RESID 14 (K): HA 4.362 4.362 4.564 -0.202 RESID 14 (K): H 8.261 8.261 8.452 -0.191 RESID 15 (C): HA 4.880 4.880 4.554 0.326 RESID 15 (C): H 8.890 8.890 8.741 0.149 RESID 16 (C): HA 4.398 4.398 4.173 0.225 RESID 16 (C): H 9.363 9.363 8.612 0.751 RESID 17 (D): HA 4.564 4.564 4.933 -0.369 RESID 17 (D): H 8.622 8.622 7.904 0.718 RESID 18 (L): HA 4.896 4.896 4.437 0.459 RESID 18 (L): H 8.602 8.602 8.559 0.043 RESID 19 (D): HA 4.621 4.621 4.856 -0.235 RESID 19 (D): H 8.392 8.392 8.506 -0.114 RESID 20 (N): HA 4.882 4.882 5.049 -0.167 RESID 20 (N): H 8.092 8.092 7.862 0.230 RESID 21 (F): HA 5.431 5.431 5.114 0.317 RESID 21 (F): H 8.408 8.408 8.055 0.353 RESID 22 (Y): HA 4.843 4.843 4.936 -0.093 RESID 22 (Y): H 9.268 9.268 8.034 1.234 RESID 23 (C): HA 5.071 5.071 5.038 0.033 RESID 23 (C): H 8.790 8.790 8.749 0.041 RESID 24 (P): HA 4.520 4.520 4.594 -0.074 RESID 25 (M): HA 4.534 4.534 4.453 0.081 RESID 25 (M): H 8.540 8.540 8.410 0.130 RESID 26 (E): HA 4.552 4.552 4.305 0.247 RESID 26 (E): H 7.298 7.298 7.786 -0.488 RESID 27 (F): HA 4.385 4.385 4.408 -0.023 RESID 27 (F): H 8.495 8.495 8.795 -0.300 RESID 28 (I): HA 4.192 4.192 4.413 -0.221 RESID 28 (I): H 8.183 8.183 6.632 1.551 RESID 29 (P): HA 4.455 4.455 4.340 0.115 RESID 30 (H): HA 5.146 5.146 5.016 0.130 RESID 30 (H): H 7.246 7.246 8.341 -1.095 RESID 31 (C): HA 4.510 4.510 4.109 0.401 RESID 31 (C): H 8.200 8.200 8.801 -0.601 RESID 32 (K): HA 4.869 4.869 4.642 0.227 RESID 32 (K): H 9.034 9.034 7.787 1.247 RESID 33 (K): HA 4.316 4.316 4.025 0.291 RESID 33 (K): H 8.777 8.777 8.594 0.183 RESID 34 (Y): HA 4.529 4.529 4.803 -0.274 RESID 34 (Y): H 8.077 8.077 8.510 -0.433 RESID 35 (K): HA 4.603 4.603 4.472 0.131 RESID 35 (K): H 8.156 8.156 8.327 -0.171 RESID 36 (P): HA 4.314 4.314 3.859 0.455 RESID 37 (Y): HA 4.501 4.501 4.538 -0.037 RESID 37 (Y): H 8.287 8.287 8.227 0.060 RESID 38 (V): HA 4.298 4.298 4.227 0.071 RESID 38 (V): H 7.789 7.789 8.298 -0.509 RESID 39 (P): HA 4.310 4.310 4.468 -0.158 RESID 40 (V): HA 4.151 4.151 4.332 -0.181 RESID 40 (V): H 8.174 8.174 8.153 0.021 RESID 41 (T): HA 4.469 4.469 4.181 0.288 RESID 41 (T): H 8.286 8.286 8.584 -0.298 N HA C CA CB H RESID 3 (A): ----- -0.225 ----- ----- ----- 0.382 RESID 4 (K): ----- -0.456 ----- ----- ----- -0.781 RESID 5 (E): ----- -0.454 ----- ----- ----- -0.594 RESID 6 (G): ----- ----- ----- ----- ----- -0.219 RESID 7 (E): ----- -0.038 ----- ----- ----- -0.026 RESID 8 (V): ----- 0.106 ----- ----- ----- -0.229 RESID 9 (C): ----- 0.101 ----- ----- ----- -0.582 RESID 10 (S): ----- 0.559 ----- ----- ----- -0.998 RESID 11 (W): ----- -0.040 ----- ----- ----- 0.490 RESID 12 (G): ----- ----- ----- ----- ----- 0.035 RESID 13 (K): ----- -0.218 ----- ----- ----- -0.526 RESID 14 (K): ----- -0.202 ----- ----- ----- -0.191 RESID 15 (C): ----- 0.326 ----- ----- ----- 0.149 RESID 16 (C): ----- 0.225 ----- ----- ----- 0.751 RESID 17 (D): ----- -0.369 ----- ----- ----- 0.718 RESID 18 (L): ----- 0.459 ----- ----- ----- 0.043 RESID 19 (D): ----- -0.235 ----- ----- ----- -0.114 RESID 20 (N): ----- -0.167 ----- ----- ----- 0.230 RESID 21 (F): ----- 0.317 ----- ----- ----- 0.353 RESID 22 (Y): ----- -0.093 ----- ----- ----- 1.234 RESID 23 (C): ----- 0.033 ----- ----- ----- 0.041 RESID 24 (P): ----- -0.074 ----- ----- ----- ----- RESID 25 (M): ----- 0.081 ----- ----- ----- 0.130 RESID 26 (E): ----- 0.247 ----- ----- ----- -0.488 RESID 27 (F): ----- -0.023 ----- ----- ----- -0.300 RESID 28 (I): ----- -0.221 ----- ----- ----- 1.551 RESID 29 (P): ----- 0.115 ----- ----- ----- ----- RESID 30 (H): ----- 0.130 ----- ----- ----- -1.095 RESID 31 (C): ----- 0.401 ----- ----- ----- -0.601 RESID 32 (K): ----- 0.227 ----- ----- ----- 1.247 RESID 33 (K): ----- 0.291 ----- ----- ----- 0.183 RESID 34 (Y): ----- -0.274 ----- ----- ----- -0.433 RESID 35 (K): ----- 0.131 ----- ----- ----- -0.171 RESID 36 (P): ----- 0.455 ----- ----- ----- ----- RESID 37 (Y): ----- -0.037 ----- ----- ----- 0.060 RESID 38 (V): ----- 0.071 ----- ----- ----- -0.509 RESID 39 (P): ----- -0.158 ----- ----- ----- ----- RESID 40 (V): ----- -0.181 ----- ----- ----- 0.021 RESID 41 (T): ----- 0.288 ----- ----- ----- -0.298 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 42 Average Difference: -0.060 +/- 0.282 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: 0.609 ppm Count: 36 Average Difference: -0.012 +/- 0.617 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.768 0.252 RESID 2 (C): H 8.589 8.589 7.714 0.875 RESID 3 (A): HA 4.503 4.503 4.583 -0.080 RESID 3 (A): H 9.173 9.173 8.272 0.901 RESID 4 (K): HA 3.898 3.898 4.072 -0.174 RESID 4 (K): H 8.698 8.698 8.613 0.085 RESID 5 (E): HA 3.260 3.260 3.485 -0.225 RESID 5 (E): H 7.707 7.707 8.194 -0.487 RESID 6 (G): H 8.831 8.831 8.895 -0.064 RESID 7 (E): HA 4.570 4.570 4.567 0.003 RESID 7 (E): H 8.207 8.207 7.875 0.332 RESID 8 (V): HA 4.272 4.272 4.179 0.093 RESID 8 (V): H 8.256 8.256 8.464 -0.208 RESID 9 (C): HA 5.133 5.133 4.788 0.345 RESID 9 (C): H 7.738 7.738 8.441 -0.703 RESID 10 (S): HA 4.584 4.584 4.697 -0.113 RESID 10 (S): H 8.384 8.384 8.753 -0.369 RESID 11 (W): HA 4.369 4.369 4.494 -0.125 RESID 11 (W): H 8.700 8.700 8.533 0.167 RESID 12 (G): H 8.032 8.032 7.136 0.896 RESID 13 (K): HA 4.382 4.382 4.355 0.027 RESID 13 (K): H 7.461 7.461 7.410 0.051 RESID 14 (K): HA 4.362 4.362 4.551 -0.189 RESID 14 (K): H 8.261 8.261 8.335 -0.074 RESID 15 (C): HA 4.880 4.880 4.467 0.413 RESID 15 (C): H 8.890 8.890 8.848 0.042 RESID 16 (C): HA 4.398 4.398 4.140 0.258 RESID 16 (C): H 9.363 9.363 8.345 1.018 RESID 17 (D): HA 4.564 4.564 4.907 -0.343 RESID 17 (D): H 8.622 8.622 8.581 0.041 RESID 18 (L): HA 4.896 4.896 4.639 0.257 RESID 18 (L): H 8.602 8.602 8.069 0.533 RESID 19 (D): HA 4.621 4.621 4.577 0.044 RESID 19 (D): H 8.392 8.392 8.533 -0.141 RESID 20 (N): HA 4.882 4.882 4.905 -0.023 RESID 20 (N): H 8.092 8.092 7.684 0.408 RESID 21 (F): HA 5.431 5.431 5.347 0.084 RESID 21 (F): H 8.408 8.408 8.436 -0.028 RESID 22 (Y): HA 4.843 4.843 4.906 -0.063 RESID 22 (Y): H 9.268 9.268 8.550 0.718 RESID 23 (C): HA 5.071 5.071 4.915 0.156 RESID 23 (C): H 8.790 8.790 8.656 0.134 RESID 24 (P): HA 4.520 4.520 4.538 -0.018 RESID 25 (M): HA 4.534 4.534 4.425 0.109 RESID 25 (M): H 8.540 8.540 8.739 -0.199 RESID 26 (E): HA 4.552 4.552 4.588 -0.036 RESID 26 (E): H 7.298 7.298 7.884 -0.586 RESID 27 (F): HA 4.385 4.385 4.320 0.065 RESID 27 (F): H 8.495 8.495 8.560 -0.065 RESID 28 (I): HA 4.192 4.192 4.429 -0.237 RESID 28 (I): H 8.183 8.183 7.867 0.316 RESID 29 (P): HA 4.455 4.455 4.361 0.094 RESID 30 (H): HA 5.146 5.146 4.994 0.152 RESID 30 (H): H 7.246 7.246 8.287 -1.041 RESID 31 (C): HA 4.510 4.510 4.289 0.221 RESID 31 (C): H 8.200 8.200 8.681 -0.481 RESID 32 (K): HA 4.869 4.869 4.833 0.036 RESID 32 (K): H 9.034 9.034 8.044 0.990 RESID 33 (K): HA 4.316 4.316 4.556 -0.240 RESID 33 (K): H 8.777 8.777 8.733 0.044 RESID 34 (Y): HA 4.529 4.529 4.697 -0.168 RESID 34 (Y): H 8.077 8.077 8.585 -0.508 RESID 35 (K): HA 4.603 4.603 3.946 0.657 RESID 35 (K): H 8.156 8.156 8.372 -0.216 RESID 36 (P): HA 4.314 4.314 4.089 0.225 RESID 37 (Y): HA 4.501 4.501 4.536 -0.035 RESID 37 (Y): H 8.287 8.287 8.074 0.213 RESID 38 (V): HA 4.298 4.298 4.489 -0.191 RESID 38 (V): H 7.789 7.789 8.150 -0.361 RESID 39 (P): HA 4.310 4.310 4.627 -0.317 RESID 40 (V): HA 4.151 4.151 4.034 0.117 RESID 40 (V): H 8.174 8.174 8.282 -0.108 RESID 41 (T): HA 4.469 4.469 4.671 -0.202 RESID 41 (T): H 8.286 8.286 8.415 -0.129 N HA C CA CB H RESID 3 (A): ----- -0.080 ----- ----- ----- 0.901 RESID 4 (K): ----- -0.174 ----- ----- ----- 0.085 RESID 5 (E): ----- -0.225 ----- ----- ----- -0.487 RESID 6 (G): ----- ----- ----- ----- ----- -0.064 RESID 7 (E): ----- 0.003 ----- ----- ----- 0.332 RESID 8 (V): ----- 0.093 ----- ----- ----- -0.208 RESID 9 (C): ----- 0.345 ----- ----- ----- -0.703 RESID 10 (S): ----- -0.113 ----- ----- ----- -0.369 RESID 11 (W): ----- -0.125 ----- ----- ----- 0.167 RESID 12 (G): ----- ----- ----- ----- ----- 0.896 RESID 13 (K): ----- 0.027 ----- ----- ----- 0.051 RESID 14 (K): ----- -0.189 ----- ----- ----- -0.074 RESID 15 (C): ----- 0.413 ----- ----- ----- 0.042 RESID 16 (C): ----- 0.258 ----- ----- ----- 1.018 RESID 17 (D): ----- -0.343 ----- ----- ----- 0.041 RESID 18 (L): ----- 0.257 ----- ----- ----- 0.533 RESID 19 (D): ----- 0.044 ----- ----- ----- -0.141 RESID 20 (N): ----- -0.023 ----- ----- ----- 0.408 RESID 21 (F): ----- 0.084 ----- ----- ----- -0.028 RESID 22 (Y): ----- -0.063 ----- ----- ----- 0.718 RESID 23 (C): ----- 0.156 ----- ----- ----- 0.134 RESID 24 (P): ----- -0.018 ----- ----- ----- ----- RESID 25 (M): ----- 0.109 ----- ----- ----- -0.199 RESID 26 (E): ----- -0.036 ----- ----- ----- -0.586 RESID 27 (F): ----- 0.065 ----- ----- ----- -0.065 RESID 28 (I): ----- -0.237 ----- ----- ----- 0.316 RESID 29 (P): ----- 0.094 ----- ----- ----- ----- RESID 30 (H): ----- 0.152 ----- ----- ----- -1.041 RESID 31 (C): ----- 0.221 ----- ----- ----- -0.481 RESID 32 (K): ----- 0.036 ----- ----- ----- 0.990 RESID 33 (K): ----- -0.240 ----- ----- ----- 0.044 RESID 34 (Y): ----- -0.168 ----- ----- ----- -0.508 RESID 35 (K): ----- 0.657 ----- ----- ----- -0.216 RESID 36 (P): ----- 0.225 ----- ----- ----- ----- RESID 37 (Y): ----- -0.035 ----- ----- ----- 0.213 RESID 38 (V): ----- -0.191 ----- ----- ----- -0.361 RESID 39 (P): ----- -0.317 ----- ----- ----- ----- RESID 40 (V): ----- 0.117 ----- ----- ----- -0.108 RESID 41 (T): ----- -0.202 ----- ----- ----- -0.129 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: 42 Average Difference: -0.089 +/- 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: 0.494 ppm Count: 36 Average Difference: -0.055 +/- 0.498 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.986 0.034 RESID 2 (C): H 8.589 8.589 8.423 0.166 RESID 3 (A): HA 4.503 4.503 4.555 -0.052 RESID 3 (A): H 9.173 9.173 8.464 0.709 RESID 4 (K): HA 3.898 3.898 4.026 -0.128 RESID 4 (K): H 8.698 8.698 8.603 0.095 RESID 5 (E): HA 3.260 3.260 3.585 -0.325 RESID 5 (E): H 7.707 7.707 8.212 -0.505 RESID 6 (G): H 8.831 8.831 8.984 -0.153 RESID 7 (E): HA 4.570 4.570 4.579 -0.009 RESID 7 (E): H 8.207 8.207 7.819 0.388 RESID 8 (V): HA 4.272 4.272 4.302 -0.030 RESID 8 (V): H 8.256 8.256 8.493 -0.237 RESID 9 (C): HA 5.133 5.133 4.941 0.192 RESID 9 (C): H 7.738 7.738 8.116 -0.378 RESID 10 (S): HA 4.584 4.584 4.033 0.551 RESID 10 (S): H 8.384 8.384 9.005 -0.621 RESID 11 (W): HA 4.369 4.369 4.431 -0.062 RESID 11 (W): H 8.700 8.700 7.613 1.087 RESID 12 (G): H 8.032 8.032 7.883 0.149 RESID 13 (K): HA 4.382 4.382 4.588 -0.206 RESID 13 (K): H 7.461 7.461 8.021 -0.560 RESID 14 (K): HA 4.362 4.362 4.581 -0.219 RESID 14 (K): H 8.261 8.261 8.464 -0.203 RESID 15 (C): HA 4.880 4.880 4.603 0.277 RESID 15 (C): H 8.890 8.890 8.899 -0.009 RESID 16 (C): HA 4.398 4.398 4.153 0.245 RESID 16 (C): H 9.363 9.363 8.459 0.904 RESID 17 (D): HA 4.564 4.564 4.923 -0.359 RESID 17 (D): H 8.622 8.622 8.017 0.605 RESID 18 (L): HA 4.896 4.896 4.308 0.588 RESID 18 (L): H 8.602 8.602 8.129 0.473 RESID 19 (D): HA 4.621 4.621 4.523 0.098 RESID 19 (D): H 8.392 8.392 8.639 -0.247 RESID 20 (N): HA 4.882 4.882 4.760 0.122 RESID 20 (N): H 8.092 8.092 7.736 0.356 RESID 21 (F): HA 5.431 5.431 5.520 -0.089 RESID 21 (F): H 8.408 8.408 8.449 -0.041 RESID 22 (Y): HA 4.843 4.843 4.958 -0.115 RESID 22 (Y): H 9.268 9.268 8.167 1.101 RESID 23 (C): HA 5.071 5.071 5.001 0.070 RESID 23 (C): H 8.790 8.790 8.646 0.144 RESID 24 (P): HA 4.520 4.520 4.537 -0.017 RESID 25 (M): HA 4.534 4.534 4.450 0.084 RESID 25 (M): H 8.540 8.540 8.610 -0.070 RESID 26 (E): HA 4.552 4.552 4.544 0.008 RESID 26 (E): H 7.298 7.298 7.875 -0.577 RESID 27 (F): HA 4.385 4.385 4.378 0.007 RESID 27 (F): H 8.495 8.495 8.448 0.047 RESID 28 (I): HA 4.192 4.192 4.597 -0.405 RESID 28 (I): H 8.183 8.183 7.845 0.338 RESID 29 (P): HA 4.455 4.455 4.604 -0.149 RESID 30 (H): HA 5.146 5.146 5.219 -0.073 RESID 30 (H): H 7.246 7.246 8.212 -0.966 RESID 31 (C): HA 4.510 4.510 4.428 0.082 RESID 31 (C): H 8.200 8.200 8.739 -0.539 RESID 32 (K): HA 4.869 4.869 4.742 0.127 RESID 32 (K): H 9.034 9.034 7.942 1.092 RESID 33 (K): HA 4.316 4.316 3.788 0.528 RESID 33 (K): H 8.777 8.777 8.981 -0.204 RESID 34 (Y): HA 4.529 4.529 4.760 -0.231 RESID 34 (Y): H 8.077 8.077 9.055 -0.978 RESID 35 (K): HA 4.603 4.603 4.443 0.160 RESID 35 (K): H 8.156 8.156 7.497 0.659 RESID 36 (P): HA 4.314 4.314 4.376 -0.062 RESID 37 (Y): HA 4.501 4.501 4.670 -0.169 RESID 37 (Y): H 8.287 8.287 8.461 -0.174 RESID 38 (V): HA 4.298 4.298 4.164 0.134 RESID 38 (V): H 7.789 7.789 8.470 -0.681 RESID 39 (P): HA 4.310 4.310 4.694 -0.384 RESID 40 (V): HA 4.151 4.151 4.554 -0.403 RESID 40 (V): H 8.174 8.174 8.336 -0.162 RESID 41 (T): HA 4.469 4.469 4.312 0.157 RESID 41 (T): H 8.286 8.286 8.914 -0.628 N HA C CA CB H RESID 3 (A): ----- -0.052 ----- ----- ----- 0.709 RESID 4 (K): ----- -0.128 ----- ----- ----- 0.095 RESID 5 (E): ----- -0.325 ----- ----- ----- -0.505 RESID 6 (G): ----- ----- ----- ----- ----- -0.153 RESID 7 (E): ----- -0.009 ----- ----- ----- 0.388 RESID 8 (V): ----- -0.030 ----- ----- ----- -0.237 RESID 9 (C): ----- 0.192 ----- ----- ----- -0.378 RESID 10 (S): ----- 0.551 ----- ----- ----- -0.621 RESID 11 (W): ----- -0.062 ----- ----- ----- 1.087 RESID 12 (G): ----- ----- ----- ----- ----- 0.149 RESID 13 (K): ----- -0.206 ----- ----- ----- -0.560 RESID 14 (K): ----- -0.219 ----- ----- ----- -0.203 RESID 15 (C): ----- 0.277 ----- ----- ----- -0.009 RESID 16 (C): ----- 0.245 ----- ----- ----- 0.904 RESID 17 (D): ----- -0.359 ----- ----- ----- 0.605 RESID 18 (L): ----- 0.588 ----- ----- ----- 0.473 RESID 19 (D): ----- 0.098 ----- ----- ----- -0.247 RESID 20 (N): ----- 0.122 ----- ----- ----- 0.356 RESID 21 (F): ----- -0.089 ----- ----- ----- -0.041 RESID 22 (Y): ----- -0.115 ----- ----- ----- 1.101 RESID 23 (C): ----- 0.070 ----- ----- ----- 0.144 RESID 24 (P): ----- -0.017 ----- ----- ----- ----- RESID 25 (M): ----- 0.084 ----- ----- ----- -0.070 RESID 26 (E): ----- 0.008 ----- ----- ----- -0.577 RESID 27 (F): ----- 0.007 ----- ----- ----- 0.047 RESID 28 (I): ----- -0.405 ----- ----- ----- 0.338 RESID 29 (P): ----- -0.149 ----- ----- ----- ----- RESID 30 (H): ----- -0.073 ----- ----- ----- -0.966 RESID 31 (C): ----- 0.082 ----- ----- ----- -0.539 RESID 32 (K): ----- 0.127 ----- ----- ----- 1.092 RESID 33 (K): ----- 0.528 ----- ----- ----- -0.204 RESID 34 (Y): ----- -0.231 ----- ----- ----- -0.978 RESID 35 (K): ----- 0.160 ----- ----- ----- 0.659 RESID 36 (P): ----- -0.062 ----- ----- ----- ----- RESID 37 (Y): ----- -0.169 ----- ----- ----- -0.174 RESID 38 (V): ----- 0.134 ----- ----- ----- -0.681 RESID 39 (P): ----- -0.384 ----- ----- ----- ----- RESID 40 (V): ----- -0.403 ----- ----- ----- -0.162 RESID 41 (T): ----- 0.157 ----- ----- ----- -0.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 42 Average Difference: -0.019 +/- 0.257 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: 0.557 ppm Count: 36 Average Difference: -0.011 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.762 0.258 RESID 2 (C): H 8.589 8.589 7.672 0.917 RESID 3 (A): HA 4.503 4.503 4.835 -0.332 RESID 3 (A): H 9.173 9.173 8.452 0.721 RESID 4 (K): HA 3.898 3.898 4.230 -0.332 RESID 4 (K): H 8.698 8.698 9.342 -0.644 RESID 5 (E): HA 3.260 3.260 3.863 -0.603 RESID 5 (E): H 7.707 7.707 8.278 -0.571 RESID 6 (G): H 8.831 8.831 9.031 -0.200 RESID 7 (E): HA 4.570 4.570 4.659 -0.089 RESID 7 (E): H 8.207 8.207 8.098 0.109 RESID 8 (V): HA 4.272 4.272 4.615 -0.343 RESID 8 (V): H 8.256 8.256 8.618 -0.362 RESID 9 (C): HA 5.133 5.133 5.067 0.066 RESID 9 (C): H 7.738 7.738 8.073 -0.335 RESID 10 (S): HA 4.584 4.584 4.030 0.554 RESID 10 (S): H 8.384 8.384 8.873 -0.489 RESID 11 (W): HA 4.369 4.369 4.495 -0.126 RESID 11 (W): H 8.700 8.700 8.153 0.547 RESID 12 (G): H 8.032 8.032 6.682 1.350 RESID 13 (K): HA 4.382 4.382 4.402 -0.020 RESID 13 (K): H 7.461 7.461 7.267 0.194 RESID 14 (K): HA 4.362 4.362 4.452 -0.090 RESID 14 (K): H 8.261 8.261 8.326 -0.065 RESID 15 (C): HA 4.880 4.880 4.511 0.369 RESID 15 (C): H 8.890 8.890 8.962 -0.072 RESID 16 (C): HA 4.398 4.398 4.183 0.215 RESID 16 (C): H 9.363 9.363 8.496 0.867 RESID 17 (D): HA 4.564 4.564 4.840 -0.276 RESID 17 (D): H 8.622 8.622 7.949 0.673 RESID 18 (L): HA 4.896 4.896 4.325 0.571 RESID 18 (L): H 8.602 8.602 7.961 0.641 RESID 19 (D): HA 4.621 4.621 4.532 0.089 RESID 19 (D): H 8.392 8.392 8.541 -0.149 RESID 20 (N): HA 4.882 4.882 4.618 0.264 RESID 20 (N): H 8.092 8.092 7.761 0.331 RESID 21 (F): HA 5.431 5.431 5.603 -0.172 RESID 21 (F): H 8.408 8.408 8.631 -0.223 RESID 22 (Y): HA 4.843 4.843 5.063 -0.220 RESID 22 (Y): H 9.268 9.268 8.568 0.700 RESID 23 (C): HA 5.071 5.071 4.733 0.338 RESID 23 (C): H 8.790 8.790 8.773 0.017 RESID 24 (P): HA 4.520 4.520 4.610 -0.090 RESID 25 (M): HA 4.534 4.534 4.690 -0.156 RESID 25 (M): H 8.540 8.540 8.043 0.497 RESID 26 (E): HA 4.552 4.552 4.597 -0.045 RESID 26 (E): H 7.298 7.298 8.432 -1.134 RESID 27 (F): HA 4.385 4.385 3.928 0.457 RESID 27 (F): H 8.495 8.495 8.213 0.282 RESID 28 (I): HA 4.192 4.192 4.568 -0.376 RESID 28 (I): H 8.183 8.183 8.344 -0.161 RESID 29 (P): HA 4.455 4.455 4.424 0.031 RESID 30 (H): HA 5.146 5.146 4.876 0.270 RESID 30 (H): H 7.246 7.246 8.314 -1.068 RESID 31 (C): HA 4.510 4.510 4.371 0.139 RESID 31 (C): H 8.200 8.200 8.812 -0.612 RESID 32 (K): HA 4.869 4.869 4.755 0.114 RESID 32 (K): H 9.034 9.034 8.050 0.984 RESID 33 (K): HA 4.316 4.316 3.977 0.339 RESID 33 (K): H 8.777 8.777 8.621 0.156 RESID 34 (Y): HA 4.529 4.529 4.855 -0.326 RESID 34 (Y): H 8.077 8.077 8.816 -0.739 RESID 35 (K): HA 4.603 4.603 4.311 0.292 RESID 35 (K): H 8.156 8.156 8.383 -0.227 RESID 36 (P): HA 4.314 4.314 4.303 0.011 RESID 37 (Y): HA 4.501 4.501 4.732 -0.231 RESID 37 (Y): H 8.287 8.287 8.489 -0.202 RESID 38 (V): HA 4.298 4.298 4.593 -0.295 RESID 38 (V): H 7.789 7.789 8.401 -0.612 RESID 39 (P): HA 4.310 4.310 4.621 -0.311 RESID 40 (V): HA 4.151 4.151 4.150 0.001 RESID 40 (V): H 8.174 8.174 8.365 -0.191 RESID 41 (T): HA 4.469 4.469 4.624 -0.155 RESID 41 (T): H 8.286 8.286 8.412 -0.126 N HA C CA CB H RESID 3 (A): ----- -0.332 ----- ----- ----- 0.721 RESID 4 (K): ----- -0.332 ----- ----- ----- -0.644 RESID 5 (E): ----- -0.603 ----- ----- ----- -0.571 RESID 6 (G): ----- ----- ----- ----- ----- -0.200 RESID 7 (E): ----- -0.089 ----- ----- ----- 0.109 RESID 8 (V): ----- -0.343 ----- ----- ----- -0.362 RESID 9 (C): ----- 0.066 ----- ----- ----- -0.335 RESID 10 (S): ----- 0.554 ----- ----- ----- -0.489 RESID 11 (W): ----- -0.126 ----- ----- ----- 0.547 RESID 12 (G): ----- ----- ----- ----- ----- 1.350 RESID 13 (K): ----- -0.020 ----- ----- ----- 0.194 RESID 14 (K): ----- -0.090 ----- ----- ----- -0.065 RESID 15 (C): ----- 0.369 ----- ----- ----- -0.072 RESID 16 (C): ----- 0.215 ----- ----- ----- 0.867 RESID 17 (D): ----- -0.276 ----- ----- ----- 0.673 RESID 18 (L): ----- 0.571 ----- ----- ----- 0.641 RESID 19 (D): ----- 0.089 ----- ----- ----- -0.149 RESID 20 (N): ----- 0.264 ----- ----- ----- 0.331 RESID 21 (F): ----- -0.172 ----- ----- ----- -0.223 RESID 22 (Y): ----- -0.220 ----- ----- ----- 0.700 RESID 23 (C): ----- 0.338 ----- ----- ----- 0.017 RESID 24 (P): ----- -0.090 ----- ----- ----- ----- RESID 25 (M): ----- -0.156 ----- ----- ----- 0.497 RESID 26 (E): ----- -0.045 ----- ----- ----- -1.134 RESID 27 (F): ----- 0.457 ----- ----- ----- 0.282 RESID 28 (I): ----- -0.376 ----- ----- ----- -0.161 RESID 29 (P): ----- 0.031 ----- ----- ----- ----- RESID 30 (H): ----- 0.270 ----- ----- ----- -1.068 RESID 31 (C): ----- 0.139 ----- ----- ----- -0.612 RESID 32 (K): ----- 0.114 ----- ----- ----- 0.984 RESID 33 (K): ----- 0.339 ----- ----- ----- 0.156 RESID 34 (Y): ----- -0.326 ----- ----- ----- -0.739 RESID 35 (K): ----- 0.292 ----- ----- ----- -0.227 RESID 36 (P): ----- 0.011 ----- ----- ----- ----- RESID 37 (Y): ----- -0.231 ----- ----- ----- -0.202 RESID 38 (V): ----- -0.295 ----- ----- ----- -0.612 RESID 39 (P): ----- -0.311 ----- ----- ----- ----- RESID 40 (V): ----- 0.001 ----- ----- ----- -0.191 RESID 41 (T): ----- -0.155 ----- ----- ----- -0.126 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: 42 Average Difference: -0.050 +/- 0.335 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: 0.585 ppm Count: 36 Average Difference: -0.022 +/- 0.592 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.861 0.159 RESID 2 (C): H 8.589 8.589 7.567 1.022 RESID 3 (A): HA 4.503 4.503 4.600 -0.097 RESID 3 (A): H 9.173 9.173 8.358 0.815 RESID 4 (K): HA 3.898 3.898 4.128 -0.230 RESID 4 (K): H 8.698 8.698 8.594 0.104 RESID 5 (E): HA 3.260 3.260 3.797 -0.537 RESID 5 (E): H 7.707 7.707 8.103 -0.396 RESID 6 (G): H 8.831 8.831 9.123 -0.292 RESID 7 (E): HA 4.570 4.570 4.676 -0.106 RESID 7 (E): H 8.207 8.207 8.023 0.184 RESID 8 (V): HA 4.272 4.272 4.373 -0.101 RESID 8 (V): H 8.256 8.256 8.545 -0.289 RESID 9 (C): HA 5.133 5.133 4.981 0.152 RESID 9 (C): H 7.738 7.738 8.375 -0.637 RESID 10 (S): HA 4.584 4.584 4.081 0.503 RESID 10 (S): H 8.384 8.384 8.989 -0.605 RESID 11 (W): HA 4.369 4.369 4.386 -0.017 RESID 11 (W): H 8.700 8.700 7.360 1.340 RESID 12 (G): H 8.032 8.032 8.118 -0.086 RESID 13 (K): HA 4.382 4.382 4.618 -0.236 RESID 13 (K): H 7.461 7.461 8.035 -0.574 RESID 14 (K): HA 4.362 4.362 4.584 -0.222 RESID 14 (K): H 8.261 8.261 8.405 -0.144 RESID 15 (C): HA 4.880 4.880 4.624 0.256 RESID 15 (C): H 8.890 8.890 8.800 0.090 RESID 16 (C): HA 4.398 4.398 4.132 0.266 RESID 16 (C): H 9.363 9.363 8.496 0.867 RESID 17 (D): HA 4.564 4.564 4.862 -0.298 RESID 17 (D): H 8.622 8.622 7.891 0.731 RESID 18 (L): HA 4.896 4.896 4.559 0.337 RESID 18 (L): H 8.602 8.602 8.521 0.081 RESID 19 (D): HA 4.621 4.621 4.595 0.026 RESID 19 (D): H 8.392 8.392 8.715 -0.323 RESID 20 (N): HA 4.882 4.882 4.805 0.077 RESID 20 (N): H 8.092 8.092 7.779 0.313 RESID 21 (F): HA 5.431 5.431 5.565 -0.134 RESID 21 (F): H 8.408 8.408 8.234 0.174 RESID 22 (Y): HA 4.843 4.843 4.966 -0.123 RESID 22 (Y): H 9.268 9.268 8.475 0.793 RESID 23 (C): HA 5.071 5.071 4.926 0.145 RESID 23 (C): H 8.790 8.790 8.653 0.137 RESID 24 (P): HA 4.520 4.520 4.580 -0.060 RESID 25 (M): HA 4.534 4.534 4.493 0.041 RESID 25 (M): H 8.540 8.540 8.641 -0.101 RESID 26 (E): HA 4.552 4.552 4.573 -0.021 RESID 26 (E): H 7.298 7.298 7.929 -0.631 RESID 27 (F): HA 4.385 4.385 4.371 0.014 RESID 27 (F): H 8.495 8.495 8.715 -0.220 RESID 28 (I): HA 4.192 4.192 4.660 -0.468 RESID 28 (I): H 8.183 8.183 7.864 0.319 RESID 29 (P): HA 4.455 4.455 4.380 0.075 RESID 30 (H): HA 5.146 5.146 5.050 0.096 RESID 30 (H): H 7.246 7.246 8.338 -1.092 RESID 31 (C): HA 4.510 4.510 4.363 0.147 RESID 31 (C): H 8.200 8.200 8.809 -0.609 RESID 32 (K): HA 4.869 4.869 4.807 0.062 RESID 32 (K): H 9.034 9.034 7.960 1.074 RESID 33 (K): HA 4.316 4.316 4.158 0.158 RESID 33 (K): H 8.777 8.777 8.829 -0.052 RESID 34 (Y): HA 4.529 4.529 4.808 -0.279 RESID 34 (Y): H 8.077 8.077 8.853 -0.776 RESID 35 (K): HA 4.603 4.603 4.475 0.128 RESID 35 (K): H 8.156 8.156 8.256 -0.100 RESID 36 (P): HA 4.314 4.314 4.386 -0.072 RESID 37 (Y): HA 4.501 4.501 4.841 -0.340 RESID 37 (Y): H 8.287 8.287 8.105 0.182 RESID 38 (V): HA 4.298 4.298 4.651 -0.353 RESID 38 (V): H 7.789 7.789 8.675 -0.886 RESID 39 (P): HA 4.310 4.310 4.483 -0.173 RESID 40 (V): HA 4.151 4.151 4.311 -0.160 RESID 40 (V): H 8.174 8.174 7.440 0.734 RESID 41 (T): HA 4.469 4.469 4.279 0.190 RESID 41 (T): H 8.286 8.286 8.291 -0.005 N HA C CA CB H RESID 3 (A): ----- -0.097 ----- ----- ----- 0.815 RESID 4 (K): ----- -0.230 ----- ----- ----- 0.104 RESID 5 (E): ----- -0.537 ----- ----- ----- -0.396 RESID 6 (G): ----- ----- ----- ----- ----- -0.292 RESID 7 (E): ----- -0.106 ----- ----- ----- 0.184 RESID 8 (V): ----- -0.101 ----- ----- ----- -0.289 RESID 9 (C): ----- 0.152 ----- ----- ----- -0.637 RESID 10 (S): ----- 0.503 ----- ----- ----- -0.605 RESID 11 (W): ----- -0.017 ----- ----- ----- 1.340 RESID 12 (G): ----- ----- ----- ----- ----- -0.086 RESID 13 (K): ----- -0.236 ----- ----- ----- -0.574 RESID 14 (K): ----- -0.222 ----- ----- ----- -0.144 RESID 15 (C): ----- 0.256 ----- ----- ----- 0.090 RESID 16 (C): ----- 0.266 ----- ----- ----- 0.867 RESID 17 (D): ----- -0.298 ----- ----- ----- 0.731 RESID 18 (L): ----- 0.337 ----- ----- ----- 0.081 RESID 19 (D): ----- 0.026 ----- ----- ----- -0.323 RESID 20 (N): ----- 0.077 ----- ----- ----- 0.313 RESID 21 (F): ----- -0.134 ----- ----- ----- 0.174 RESID 22 (Y): ----- -0.123 ----- ----- ----- 0.793 RESID 23 (C): ----- 0.145 ----- ----- ----- 0.137 RESID 24 (P): ----- -0.060 ----- ----- ----- ----- RESID 25 (M): ----- 0.041 ----- ----- ----- -0.101 RESID 26 (E): ----- -0.021 ----- ----- ----- -0.631 RESID 27 (F): ----- 0.014 ----- ----- ----- -0.220 RESID 28 (I): ----- -0.468 ----- ----- ----- 0.319 RESID 29 (P): ----- 0.075 ----- ----- ----- ----- RESID 30 (H): ----- 0.096 ----- ----- ----- -1.092 RESID 31 (C): ----- 0.147 ----- ----- ----- -0.609 RESID 32 (K): ----- 0.062 ----- ----- ----- 1.074 RESID 33 (K): ----- 0.158 ----- ----- ----- -0.052 RESID 34 (Y): ----- -0.279 ----- ----- ----- -0.776 RESID 35 (K): ----- 0.128 ----- ----- ----- -0.100 RESID 36 (P): ----- -0.072 ----- ----- ----- ----- RESID 37 (Y): ----- -0.340 ----- ----- ----- 0.182 RESID 38 (V): ----- -0.353 ----- ----- ----- -0.886 RESID 39 (P): ----- -0.173 ----- ----- ----- ----- RESID 40 (V): ----- -0.160 ----- ----- ----- 0.734 RESID 41 (T): ----- 0.190 ----- ----- ----- -0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 42 Average Difference: 0.001 +/- 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: 0.588 ppm Count: 36 Average Difference: -0.032 +/- 0.595 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.925 0.095 RESID 2 (C): H 8.589 8.589 8.204 0.385 RESID 3 (A): HA 4.503 4.503 4.616 -0.113 RESID 3 (A): H 9.173 9.173 8.542 0.631 RESID 4 (K): HA 3.898 3.898 4.063 -0.165 RESID 4 (K): H 8.698 8.698 8.615 0.083 RESID 5 (E): HA 3.260 3.260 3.851 -0.591 RESID 5 (E): H 7.707 7.707 8.218 -0.511 RESID 6 (G): H 8.831 8.831 8.809 0.022 RESID 7 (E): HA 4.570 4.570 4.747 -0.177 RESID 7 (E): H 8.207 8.207 7.798 0.409 RESID 8 (V): HA 4.272 4.272 4.243 0.029 RESID 8 (V): H 8.256 8.256 8.584 -0.328 RESID 9 (C): HA 5.133 5.133 4.919 0.214 RESID 9 (C): H 7.738 7.738 8.102 -0.364 RESID 10 (S): HA 4.584 4.584 4.056 0.528 RESID 10 (S): H 8.384 8.384 9.003 -0.619 RESID 11 (W): HA 4.369 4.369 4.415 -0.046 RESID 11 (W): H 8.700 8.700 8.014 0.686 RESID 12 (G): H 8.032 8.032 7.970 0.062 RESID 13 (K): HA 4.382 4.382 4.596 -0.214 RESID 13 (K): H 7.461 7.461 8.064 -0.603 RESID 14 (K): HA 4.362 4.362 4.580 -0.218 RESID 14 (K): H 8.261 8.261 8.442 -0.181 RESID 15 (C): HA 4.880 4.880 4.781 0.099 RESID 15 (C): H 8.890 8.890 8.846 0.044 RESID 16 (C): HA 4.398 4.398 4.215 0.183 RESID 16 (C): H 9.363 9.363 8.361 1.002 RESID 17 (D): HA 4.564 4.564 4.990 -0.426 RESID 17 (D): H 8.622 8.622 8.298 0.324 RESID 18 (L): HA 4.896 4.896 4.464 0.432 RESID 18 (L): H 8.602 8.602 8.216 0.386 RESID 19 (D): HA 4.621 4.621 4.557 0.064 RESID 19 (D): H 8.392 8.392 8.493 -0.101 RESID 20 (N): HA 4.882 4.882 4.640 0.242 RESID 20 (N): H 8.092 8.092 7.839 0.253 RESID 21 (F): HA 5.431 5.431 5.401 0.030 RESID 21 (F): H 8.408 8.408 8.568 -0.160 RESID 22 (Y): HA 4.843 4.843 5.014 -0.171 RESID 22 (Y): H 9.268 9.268 8.617 0.651 RESID 23 (C): HA 5.071 5.071 4.945 0.126 RESID 23 (C): H 8.790 8.790 8.739 0.051 RESID 24 (P): HA 4.520 4.520 4.558 -0.038 RESID 25 (M): HA 4.534 4.534 4.601 -0.067 RESID 25 (M): H 8.540 8.540 8.673 -0.133 RESID 26 (E): HA 4.552 4.552 4.561 -0.009 RESID 26 (E): H 7.298 7.298 7.762 -0.464 RESID 27 (F): HA 4.385 4.385 4.396 -0.011 RESID 27 (F): H 8.495 8.495 8.666 -0.171 RESID 28 (I): HA 4.192 4.192 4.670 -0.478 RESID 28 (I): H 8.183 8.183 7.981 0.202 RESID 29 (P): HA 4.455 4.455 4.407 0.048 RESID 30 (H): HA 5.146 5.146 5.078 0.068 RESID 30 (H): H 7.246 7.246 8.308 -1.062 RESID 31 (C): HA 4.510 4.510 4.437 0.073 RESID 31 (C): H 8.200 8.200 8.670 -0.470 RESID 32 (K): HA 4.869 4.869 4.713 0.156 RESID 32 (K): H 9.034 9.034 8.028 1.006 RESID 33 (K): HA 4.316 4.316 4.185 0.131 RESID 33 (K): H 8.777 8.777 8.722 0.055 RESID 34 (Y): HA 4.529 4.529 4.832 -0.303 RESID 34 (Y): H 8.077 8.077 8.734 -0.657 RESID 35 (K): HA 4.603 4.603 4.473 0.130 RESID 35 (K): H 8.156 8.156 8.336 -0.180 RESID 36 (P): HA 4.314 4.314 4.218 0.096 RESID 37 (Y): HA 4.501 4.501 4.742 -0.240 RESID 37 (Y): H 8.287 8.287 7.847 0.440 RESID 38 (V): HA 4.298 4.298 4.266 0.032 RESID 38 (V): H 7.789 7.789 8.546 -0.757 RESID 39 (P): HA 4.310 4.310 4.624 -0.314 RESID 40 (V): HA 4.151 4.151 3.889 0.262 RESID 40 (V): H 8.174 8.174 8.520 -0.346 RESID 41 (T): HA 4.469 4.469 4.219 0.250 RESID 41 (T): H 8.286 8.286 7.932 0.354 N HA C CA CB H RESID 3 (A): ----- -0.113 ----- ----- ----- 0.631 RESID 4 (K): ----- -0.165 ----- ----- ----- 0.083 RESID 5 (E): ----- -0.591 ----- ----- ----- -0.511 RESID 6 (G): ----- ----- ----- ----- ----- 0.022 RESID 7 (E): ----- -0.177 ----- ----- ----- 0.409 RESID 8 (V): ----- 0.029 ----- ----- ----- -0.328 RESID 9 (C): ----- 0.214 ----- ----- ----- -0.364 RESID 10 (S): ----- 0.528 ----- ----- ----- -0.619 RESID 11 (W): ----- -0.046 ----- ----- ----- 0.686 RESID 12 (G): ----- ----- ----- ----- ----- 0.062 RESID 13 (K): ----- -0.214 ----- ----- ----- -0.603 RESID 14 (K): ----- -0.218 ----- ----- ----- -0.181 RESID 15 (C): ----- 0.099 ----- ----- ----- 0.044 RESID 16 (C): ----- 0.183 ----- ----- ----- 1.002 RESID 17 (D): ----- -0.426 ----- ----- ----- 0.324 RESID 18 (L): ----- 0.432 ----- ----- ----- 0.386 RESID 19 (D): ----- 0.064 ----- ----- ----- -0.101 RESID 20 (N): ----- 0.242 ----- ----- ----- 0.253 RESID 21 (F): ----- 0.030 ----- ----- ----- -0.160 RESID 22 (Y): ----- -0.171 ----- ----- ----- 0.651 RESID 23 (C): ----- 0.126 ----- ----- ----- 0.051 RESID 24 (P): ----- -0.038 ----- ----- ----- ----- RESID 25 (M): ----- -0.067 ----- ----- ----- -0.133 RESID 26 (E): ----- -0.009 ----- ----- ----- -0.464 RESID 27 (F): ----- -0.011 ----- ----- ----- -0.171 RESID 28 (I): ----- -0.478 ----- ----- ----- 0.202 RESID 29 (P): ----- 0.048 ----- ----- ----- ----- RESID 30 (H): ----- 0.068 ----- ----- ----- -1.062 RESID 31 (C): ----- 0.073 ----- ----- ----- -0.470 RESID 32 (K): ----- 0.156 ----- ----- ----- 1.006 RESID 33 (K): ----- 0.131 ----- ----- ----- 0.055 RESID 34 (Y): ----- -0.303 ----- ----- ----- -0.657 RESID 35 (K): ----- 0.130 ----- ----- ----- -0.180 RESID 36 (P): ----- 0.096 ----- ----- ----- ----- RESID 37 (Y): ----- -0.240 ----- ----- ----- 0.440 RESID 38 (V): ----- 0.032 ----- ----- ----- -0.757 RESID 39 (P): ----- -0.314 ----- ----- ----- ----- RESID 40 (V): ----- 0.262 ----- ----- ----- -0.346 RESID 41 (T): ----- 0.250 ----- ----- ----- 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: 0.241 ppm Count: 42 Average Difference: -0.009 +/- 0.244 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: 0.483 ppm Count: 36 Average Difference: 0.002 +/- 0.490 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.739 0.281 RESID 2 (C): H 8.589 8.589 8.510 0.079 RESID 3 (A): HA 4.503 4.503 4.788 -0.285 RESID 3 (A): H 9.173 9.173 8.477 0.696 RESID 4 (K): HA 3.898 3.898 4.264 -0.366 RESID 4 (K): H 8.698 8.698 9.364 -0.666 RESID 5 (E): HA 3.260 3.260 3.567 -0.307 RESID 5 (E): H 7.707 7.707 8.213 -0.506 RESID 6 (G): H 8.831 8.831 8.988 -0.157 RESID 7 (E): HA 4.570 4.570 4.691 -0.121 RESID 7 (E): H 8.207 8.207 8.173 0.034 RESID 8 (V): HA 4.272 4.272 3.866 0.406 RESID 8 (V): H 8.256 8.256 8.612 -0.356 RESID 9 (C): HA 5.133 5.133 5.003 0.130 RESID 9 (C): H 7.738 7.738 8.722 -0.984 RESID 10 (S): HA 4.584 4.584 4.167 0.417 RESID 10 (S): H 8.384 8.384 8.814 -0.430 RESID 11 (W): HA 4.369 4.369 4.501 -0.132 RESID 11 (W): H 8.700 8.700 8.254 0.446 RESID 12 (G): H 8.032 8.032 8.210 -0.178 RESID 13 (K): HA 4.382 4.382 4.577 -0.195 RESID 13 (K): H 7.461 7.461 8.023 -0.562 RESID 14 (K): HA 4.362 4.362 4.600 -0.238 RESID 14 (K): H 8.261 8.261 8.431 -0.170 RESID 15 (C): HA 4.880 4.880 4.553 0.327 RESID 15 (C): H 8.890 8.890 8.900 -0.011 RESID 16 (C): HA 4.398 4.398 4.175 0.223 RESID 16 (C): H 9.363 9.363 8.931 0.432 RESID 17 (D): HA 4.564 4.564 4.862 -0.298 RESID 17 (D): H 8.622 8.622 7.697 0.925 RESID 18 (L): HA 4.896 4.896 4.289 0.607 RESID 18 (L): H 8.602 8.602 8.394 0.208 RESID 19 (D): HA 4.621 4.621 4.518 0.103 RESID 19 (D): H 8.392 8.392 8.593 -0.201 RESID 20 (N): HA 4.882 4.882 4.544 0.338 RESID 20 (N): H 8.092 8.092 8.196 -0.104 RESID 21 (F): HA 5.431 5.431 5.539 -0.108 RESID 21 (F): H 8.408 8.408 8.377 0.031 RESID 22 (Y): HA 4.843 4.843 4.963 -0.120 RESID 22 (Y): H 9.268 9.268 7.982 1.286 RESID 23 (C): HA 5.071 5.071 5.019 0.052 RESID 23 (C): H 8.790 8.790 8.808 -0.018 RESID 24 (P): HA 4.520 4.520 4.503 0.017 RESID 25 (M): HA 4.534 4.534 4.577 -0.043 RESID 25 (M): H 8.540 8.540 8.582 -0.042 RESID 26 (E): HA 4.552 4.552 4.411 0.141 RESID 26 (E): H 7.298 7.298 7.647 -0.349 RESID 27 (F): HA 4.385 4.385 4.404 -0.019 RESID 27 (F): H 8.495 8.495 7.549 0.946 RESID 28 (I): HA 4.192 4.192 4.775 -0.583 RESID 28 (I): H 8.183 8.183 7.094 1.089 RESID 29 (P): HA 4.455 4.455 4.368 0.087 RESID 30 (H): HA 5.146 5.146 5.113 0.033 RESID 30 (H): H 7.246 7.246 8.375 -1.129 RESID 31 (C): HA 4.510 4.510 4.416 0.094 RESID 31 (C): H 8.200 8.200 8.666 -0.466 RESID 32 (K): HA 4.869 4.869 4.741 0.128 RESID 32 (K): H 9.034 9.034 7.709 1.325 RESID 33 (K): HA 4.316 4.316 4.646 -0.330 RESID 33 (K): H 8.777 8.777 8.702 0.075 RESID 34 (Y): HA 4.529 4.529 4.742 -0.213 RESID 34 (Y): H 8.077 8.077 8.429 -0.352 RESID 35 (K): HA 4.603 4.603 4.518 0.085 RESID 35 (K): H 8.156 8.156 8.310 -0.154 RESID 36 (P): HA 4.314 4.314 4.431 -0.117 RESID 37 (Y): HA 4.501 4.501 4.632 -0.131 RESID 37 (Y): H 8.287 8.287 7.462 0.825 RESID 38 (V): HA 4.298 4.298 4.225 0.073 RESID 38 (V): H 7.789 7.789 7.486 0.303 RESID 39 (P): HA 4.310 4.310 4.547 -0.237 RESID 40 (V): HA 4.151 4.151 4.346 -0.195 RESID 40 (V): H 8.174 8.174 8.096 0.078 RESID 41 (T): HA 4.469 4.469 4.322 0.147 RESID 41 (T): H 8.286 8.286 8.464 -0.178 N HA C CA CB H RESID 3 (A): ----- -0.285 ----- ----- ----- 0.696 RESID 4 (K): ----- -0.366 ----- ----- ----- -0.666 RESID 5 (E): ----- -0.307 ----- ----- ----- -0.506 RESID 6 (G): ----- ----- ----- ----- ----- -0.157 RESID 7 (E): ----- -0.121 ----- ----- ----- 0.034 RESID 8 (V): ----- 0.406 ----- ----- ----- -0.356 RESID 9 (C): ----- 0.130 ----- ----- ----- -0.984 RESID 10 (S): ----- 0.417 ----- ----- ----- -0.430 RESID 11 (W): ----- -0.132 ----- ----- ----- 0.446 RESID 12 (G): ----- ----- ----- ----- ----- -0.178 RESID 13 (K): ----- -0.195 ----- ----- ----- -0.562 RESID 14 (K): ----- -0.238 ----- ----- ----- -0.170 RESID 15 (C): ----- 0.327 ----- ----- ----- -0.011 RESID 16 (C): ----- 0.223 ----- ----- ----- 0.432 RESID 17 (D): ----- -0.298 ----- ----- ----- 0.925 RESID 18 (L): ----- 0.607 ----- ----- ----- 0.208 RESID 19 (D): ----- 0.103 ----- ----- ----- -0.201 RESID 20 (N): ----- 0.338 ----- ----- ----- -0.104 RESID 21 (F): ----- -0.108 ----- ----- ----- 0.031 RESID 22 (Y): ----- -0.120 ----- ----- ----- 1.286 RESID 23 (C): ----- 0.052 ----- ----- ----- -0.018 RESID 24 (P): ----- 0.017 ----- ----- ----- ----- RESID 25 (M): ----- -0.043 ----- ----- ----- -0.042 RESID 26 (E): ----- 0.141 ----- ----- ----- -0.349 RESID 27 (F): ----- -0.019 ----- ----- ----- 0.946 RESID 28 (I): ----- -0.583 ----- ----- ----- 1.089 RESID 29 (P): ----- 0.087 ----- ----- ----- ----- RESID 30 (H): ----- 0.033 ----- ----- ----- -1.129 RESID 31 (C): ----- 0.094 ----- ----- ----- -0.466 RESID 32 (K): ----- 0.128 ----- ----- ----- 1.325 RESID 33 (K): ----- -0.330 ----- ----- ----- 0.075 RESID 34 (Y): ----- -0.213 ----- ----- ----- -0.352 RESID 35 (K): ----- 0.085 ----- ----- ----- -0.154 RESID 36 (P): ----- -0.117 ----- ----- ----- ----- RESID 37 (Y): ----- -0.131 ----- ----- ----- 0.825 RESID 38 (V): ----- 0.073 ----- ----- ----- 0.303 RESID 39 (P): ----- -0.237 ----- ----- ----- ----- RESID 40 (V): ----- -0.195 ----- ----- ----- 0.078 RESID 41 (T): ----- 0.147 ----- ----- ----- -0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 42 Average Difference: -0.016 +/- 0.274 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: 0.584 ppm Count: 36 Average Difference: -0.049 +/- 0.590 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.902 0.118 RESID 2 (C): H 8.589 8.589 8.298 0.291 RESID 3 (A): HA 4.503 4.503 4.866 -0.363 RESID 3 (A): H 9.173 9.173 8.336 0.837 RESID 4 (K): HA 3.898 3.898 4.144 -0.246 RESID 4 (K): H 8.698 8.698 9.145 -0.447 RESID 5 (E): HA 3.260 3.260 3.831 -0.571 RESID 5 (E): H 7.707 7.707 8.080 -0.373 RESID 6 (G): H 8.831 8.831 9.035 -0.204 RESID 7 (E): HA 4.570 4.570 4.688 -0.118 RESID 7 (E): H 8.207 8.207 7.795 0.412 RESID 8 (V): HA 4.272 4.272 4.298 -0.026 RESID 8 (V): H 8.256 8.256 8.576 -0.320 RESID 9 (C): HA 5.133 5.133 4.916 0.217 RESID 9 (C): H 7.738 7.738 8.028 -0.290 RESID 10 (S): HA 4.584 4.584 4.114 0.470 RESID 10 (S): H 8.384 8.384 9.174 -0.790 RESID 11 (W): HA 4.369 4.369 4.439 -0.070 RESID 11 (W): H 8.700 8.700 7.685 1.015 RESID 12 (G): H 8.032 8.032 7.968 0.064 RESID 13 (K): HA 4.382 4.382 4.572 -0.190 RESID 13 (K): H 7.461 7.461 7.951 -0.490 RESID 14 (K): HA 4.362 4.362 4.601 -0.239 RESID 14 (K): H 8.261 8.261 8.471 -0.210 RESID 15 (C): HA 4.880 4.880 4.566 0.314 RESID 15 (C): H 8.890 8.890 8.896 -0.006 RESID 16 (C): HA 4.398 4.398 4.260 0.138 RESID 16 (C): H 9.363 9.363 8.537 0.826 RESID 17 (D): HA 4.564 4.564 4.818 -0.254 RESID 17 (D): H 8.622 8.622 7.784 0.838 RESID 18 (L): HA 4.896 4.896 4.366 0.530 RESID 18 (L): H 8.602 8.602 8.646 -0.044 RESID 19 (D): HA 4.621 4.621 4.573 0.048 RESID 19 (D): H 8.392 8.392 8.526 -0.134 RESID 20 (N): HA 4.882 4.882 4.537 0.345 RESID 20 (N): H 8.092 8.092 7.685 0.407 RESID 21 (F): HA 5.431 5.431 5.421 0.010 RESID 21 (F): H 8.408 8.408 8.636 -0.228 RESID 22 (Y): HA 4.843 4.843 5.086 -0.243 RESID 22 (Y): H 9.268 9.268 8.177 1.091 RESID 23 (C): HA 5.071 5.071 5.002 0.069 RESID 23 (C): H 8.790 8.790 8.697 0.093 RESID 24 (P): HA 4.520 4.520 4.557 -0.037 RESID 25 (M): HA 4.534 4.534 4.426 0.108 RESID 25 (M): H 8.540 8.540 8.691 -0.151 RESID 26 (E): HA 4.552 4.552 4.575 -0.023 RESID 26 (E): H 7.298 7.298 7.787 -0.489 RESID 27 (F): HA 4.385 4.385 4.452 -0.067 RESID 27 (F): H 8.495 8.495 8.346 0.149 RESID 28 (I): HA 4.192 4.192 4.510 -0.318 RESID 28 (I): H 8.183 8.183 7.828 0.355 RESID 29 (P): HA 4.455 4.455 4.449 0.006 RESID 30 (H): HA 5.146 5.146 5.134 0.012 RESID 30 (H): H 7.246 7.246 8.110 -0.864 RESID 31 (C): HA 4.510 4.510 4.415 0.095 RESID 31 (C): H 8.200 8.200 8.736 -0.536 RESID 32 (K): HA 4.869 4.869 4.827 0.042 RESID 32 (K): H 9.034 9.034 7.913 1.121 RESID 33 (K): HA 4.316 4.316 3.947 0.369 RESID 33 (K): H 8.777 8.777 8.684 0.093 RESID 34 (Y): HA 4.529 4.529 4.787 -0.258 RESID 34 (Y): H 8.077 8.077 8.858 -0.781 RESID 35 (K): HA 4.603 4.603 4.287 0.316 RESID 35 (K): H 8.156 8.156 8.331 -0.175 RESID 36 (P): HA 4.314 4.314 4.079 0.235 RESID 37 (Y): HA 4.501 4.501 4.260 0.241 RESID 37 (Y): H 8.287 8.287 7.130 1.157 RESID 38 (V): HA 4.298 4.298 4.575 -0.277 RESID 38 (V): H 7.789 7.789 8.204 -0.415 RESID 39 (P): HA 4.310 4.310 4.668 -0.358 RESID 40 (V): HA 4.151 4.151 3.964 0.187 RESID 40 (V): H 8.174 8.174 8.303 -0.129 RESID 41 (T): HA 4.469 4.469 4.383 0.086 RESID 41 (T): H 8.286 8.286 7.623 0.663 N HA C CA CB H RESID 3 (A): ----- -0.363 ----- ----- ----- 0.837 RESID 4 (K): ----- -0.246 ----- ----- ----- -0.447 RESID 5 (E): ----- -0.571 ----- ----- ----- -0.373 RESID 6 (G): ----- ----- ----- ----- ----- -0.204 RESID 7 (E): ----- -0.118 ----- ----- ----- 0.412 RESID 8 (V): ----- -0.026 ----- ----- ----- -0.320 RESID 9 (C): ----- 0.217 ----- ----- ----- -0.290 RESID 10 (S): ----- 0.470 ----- ----- ----- -0.790 RESID 11 (W): ----- -0.070 ----- ----- ----- 1.015 RESID 12 (G): ----- ----- ----- ----- ----- 0.064 RESID 13 (K): ----- -0.190 ----- ----- ----- -0.490 RESID 14 (K): ----- -0.239 ----- ----- ----- -0.210 RESID 15 (C): ----- 0.314 ----- ----- ----- -0.006 RESID 16 (C): ----- 0.138 ----- ----- ----- 0.826 RESID 17 (D): ----- -0.254 ----- ----- ----- 0.838 RESID 18 (L): ----- 0.530 ----- ----- ----- -0.044 RESID 19 (D): ----- 0.048 ----- ----- ----- -0.134 RESID 20 (N): ----- 0.345 ----- ----- ----- 0.407 RESID 21 (F): ----- 0.010 ----- ----- ----- -0.228 RESID 22 (Y): ----- -0.243 ----- ----- ----- 1.091 RESID 23 (C): ----- 0.069 ----- ----- ----- 0.093 RESID 24 (P): ----- -0.037 ----- ----- ----- ----- RESID 25 (M): ----- 0.108 ----- ----- ----- -0.151 RESID 26 (E): ----- -0.023 ----- ----- ----- -0.489 RESID 27 (F): ----- -0.067 ----- ----- ----- 0.149 RESID 28 (I): ----- -0.318 ----- ----- ----- 0.355 RESID 29 (P): ----- 0.006 ----- ----- ----- ----- RESID 30 (H): ----- 0.012 ----- ----- ----- -0.864 RESID 31 (C): ----- 0.095 ----- ----- ----- -0.536 RESID 32 (K): ----- 0.042 ----- ----- ----- 1.121 RESID 33 (K): ----- 0.369 ----- ----- ----- 0.093 RESID 34 (Y): ----- -0.258 ----- ----- ----- -0.781 RESID 35 (K): ----- 0.316 ----- ----- ----- -0.175 RESID 36 (P): ----- 0.235 ----- ----- ----- ----- RESID 37 (Y): ----- 0.241 ----- ----- ----- 1.157 RESID 38 (V): ----- -0.277 ----- ----- ----- -0.415 RESID 39 (P): ----- -0.358 ----- ----- ----- ----- RESID 40 (V): ----- 0.187 ----- ----- ----- -0.129 RESID 41 (T): ----- 0.086 ----- ----- ----- 0.663 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 42 Average Difference: -0.032 +/- 0.274 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: 0.568 ppm Count: 36 Average Difference: -0.065 +/- 0.572 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.783 0.237 RESID 2 (C): H 8.589 8.589 7.521 1.068 RESID 3 (A): HA 4.503 4.503 4.765 -0.262 RESID 3 (A): H 9.173 9.173 8.362 0.811 RESID 4 (K): HA 3.898 3.898 4.339 -0.441 RESID 4 (K): H 8.698 8.698 9.378 -0.680 RESID 5 (E): HA 3.260 3.260 3.709 -0.449 RESID 5 (E): H 7.707 7.707 8.290 -0.583 RESID 6 (G): H 8.831 8.831 9.136 -0.305 RESID 7 (E): HA 4.570 4.570 4.616 -0.046 RESID 7 (E): H 8.207 8.207 8.222 -0.015 RESID 8 (V): HA 4.272 4.272 4.235 0.037 RESID 8 (V): H 8.256 8.256 8.520 -0.264 RESID 9 (C): HA 5.133 5.133 4.766 0.367 RESID 9 (C): H 7.738 7.738 8.482 -0.744 RESID 10 (S): HA 4.584 4.584 4.080 0.504 RESID 10 (S): H 8.384 8.384 9.294 -0.910 RESID 11 (W): HA 4.369 4.369 4.443 -0.074 RESID 11 (W): H 8.700 8.700 7.845 0.855 RESID 12 (G): H 8.032 8.032 8.233 -0.201 RESID 13 (K): HA 4.382 4.382 4.629 -0.247 RESID 13 (K): H 7.461 7.461 7.982 -0.521 RESID 14 (K): HA 4.362 4.362 4.608 -0.246 RESID 14 (K): H 8.261 8.261 8.394 -0.133 RESID 15 (C): HA 4.880 4.880 4.511 0.369 RESID 15 (C): H 8.890 8.890 8.791 0.099 RESID 16 (C): HA 4.398 4.398 4.131 0.267 RESID 16 (C): H 9.363 9.363 8.466 0.897 RESID 17 (D): HA 4.564 4.564 4.913 -0.349 RESID 17 (D): H 8.622 8.622 7.970 0.652 RESID 18 (L): HA 4.896 4.896 4.631 0.265 RESID 18 (L): H 8.602 8.602 8.466 0.136 RESID 19 (D): HA 4.621 4.621 4.576 0.045 RESID 19 (D): H 8.392 8.392 8.464 -0.072 RESID 20 (N): HA 4.882 4.882 4.767 0.115 RESID 20 (N): H 8.092 8.092 7.749 0.343 RESID 21 (F): HA 5.431 5.431 5.581 -0.150 RESID 21 (F): H 8.408 8.408 8.105 0.303 RESID 22 (Y): HA 4.843 4.843 4.966 -0.123 RESID 22 (Y): H 9.268 9.268 8.291 0.977 RESID 23 (C): HA 5.071 5.071 4.934 0.137 RESID 23 (C): H 8.790 8.790 8.658 0.132 RESID 24 (P): HA 4.520 4.520 4.506 0.014 RESID 25 (M): HA 4.534 4.534 4.331 0.203 RESID 25 (M): H 8.540 8.540 8.735 -0.195 RESID 26 (E): HA 4.552 4.552 4.399 0.153 RESID 26 (E): H 7.298 7.298 8.018 -0.720 RESID 27 (F): HA 4.385 4.385 4.511 -0.126 RESID 27 (F): H 8.495 8.495 7.529 0.966 RESID 28 (I): HA 4.192 4.192 4.877 -0.685 RESID 28 (I): H 8.183 8.183 7.248 0.935 RESID 29 (P): HA 4.455 4.455 4.427 0.028 RESID 30 (H): HA 5.146 5.146 5.055 0.091 RESID 30 (H): H 7.246 7.246 8.356 -1.110 RESID 31 (C): HA 4.510 4.510 4.310 0.200 RESID 31 (C): H 8.200 8.200 8.800 -0.600 RESID 32 (K): HA 4.869 4.869 4.705 0.164 RESID 32 (K): H 9.034 9.034 7.942 1.092 RESID 33 (K): HA 4.316 4.316 3.966 0.350 RESID 33 (K): H 8.777 8.777 8.749 0.028 RESID 34 (Y): HA 4.529 4.529 4.818 -0.289 RESID 34 (Y): H 8.077 8.077 8.868 -0.791 RESID 35 (K): HA 4.603 4.603 4.298 0.305 RESID 35 (K): H 8.156 8.156 8.243 -0.087 RESID 36 (P): HA 4.314 4.314 4.470 -0.156 RESID 37 (Y): HA 4.501 4.501 4.906 -0.405 RESID 37 (Y): H 8.287 8.287 8.308 -0.021 RESID 38 (V): HA 4.298 4.298 4.563 -0.265 RESID 38 (V): H 7.789 7.789 8.651 -0.862 RESID 39 (P): HA 4.310 4.310 4.572 -0.263 RESID 40 (V): HA 4.151 4.151 4.360 -0.209 RESID 40 (V): H 8.174 8.174 8.310 -0.136 RESID 41 (T): HA 4.469 4.469 4.499 -0.030 RESID 41 (T): H 8.286 8.286 8.228 0.058 N HA C CA CB H RESID 3 (A): ----- -0.262 ----- ----- ----- 0.811 RESID 4 (K): ----- -0.441 ----- ----- ----- -0.680 RESID 5 (E): ----- -0.449 ----- ----- ----- -0.583 RESID 6 (G): ----- ----- ----- ----- ----- -0.305 RESID 7 (E): ----- -0.046 ----- ----- ----- -0.015 RESID 8 (V): ----- 0.037 ----- ----- ----- -0.264 RESID 9 (C): ----- 0.367 ----- ----- ----- -0.744 RESID 10 (S): ----- 0.504 ----- ----- ----- -0.910 RESID 11 (W): ----- -0.074 ----- ----- ----- 0.855 RESID 12 (G): ----- ----- ----- ----- ----- -0.201 RESID 13 (K): ----- -0.247 ----- ----- ----- -0.521 RESID 14 (K): ----- -0.246 ----- ----- ----- -0.133 RESID 15 (C): ----- 0.369 ----- ----- ----- 0.099 RESID 16 (C): ----- 0.267 ----- ----- ----- 0.897 RESID 17 (D): ----- -0.349 ----- ----- ----- 0.652 RESID 18 (L): ----- 0.265 ----- ----- ----- 0.136 RESID 19 (D): ----- 0.045 ----- ----- ----- -0.072 RESID 20 (N): ----- 0.115 ----- ----- ----- 0.343 RESID 21 (F): ----- -0.150 ----- ----- ----- 0.303 RESID 22 (Y): ----- -0.123 ----- ----- ----- 0.977 RESID 23 (C): ----- 0.137 ----- ----- ----- 0.132 RESID 24 (P): ----- 0.014 ----- ----- ----- ----- RESID 25 (M): ----- 0.203 ----- ----- ----- -0.195 RESID 26 (E): ----- 0.153 ----- ----- ----- -0.720 RESID 27 (F): ----- -0.126 ----- ----- ----- 0.966 RESID 28 (I): ----- -0.685 ----- ----- ----- 0.935 RESID 29 (P): ----- 0.028 ----- ----- ----- ----- RESID 30 (H): ----- 0.091 ----- ----- ----- -1.110 RESID 31 (C): ----- 0.200 ----- ----- ----- -0.600 RESID 32 (K): ----- 0.164 ----- ----- ----- 1.092 RESID 33 (K): ----- 0.350 ----- ----- ----- 0.028 RESID 34 (Y): ----- -0.289 ----- ----- ----- -0.791 RESID 35 (K): ----- 0.305 ----- ----- ----- -0.087 RESID 36 (P): ----- -0.156 ----- ----- ----- ----- RESID 37 (Y): ----- -0.405 ----- ----- ----- -0.021 RESID 38 (V): ----- -0.265 ----- ----- ----- -0.862 RESID 39 (P): ----- -0.263 ----- ----- ----- ----- RESID 40 (V): ----- -0.209 ----- ----- ----- -0.136 RESID 41 (T): ----- -0.030 ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 42 Average Difference: -0.003 +/- 0.294 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: 0.628 ppm Count: 36 Average Difference: -0.011 +/- 0.637 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.714 0.306 RESID 2 (C): H 8.589 8.589 7.649 0.940 RESID 3 (A): HA 4.503 4.503 4.370 0.133 RESID 3 (A): H 9.173 9.173 8.326 0.847 RESID 4 (K): HA 3.898 3.898 4.066 -0.168 RESID 4 (K): H 8.698 8.698 7.813 0.885 RESID 5 (E): HA 3.260 3.260 3.716 -0.456 RESID 5 (E): H 7.707 7.707 8.380 -0.673 RESID 6 (G): H 8.831 8.831 8.663 0.168 RESID 7 (E): HA 4.570 4.570 4.566 0.004 RESID 7 (E): H 8.207 8.207 8.135 0.072 RESID 8 (V): HA 4.272 4.272 4.617 -0.345 RESID 8 (V): H 8.256 8.256 8.536 -0.280 RESID 9 (C): HA 5.133 5.133 4.754 0.379 RESID 9 (C): H 7.738 7.738 8.127 -0.390 RESID 10 (S): HA 4.584 4.584 4.006 0.578 RESID 10 (S): H 8.384 8.384 9.222 -0.838 RESID 11 (W): HA 4.369 4.369 4.482 -0.113 RESID 11 (W): H 8.700 8.700 7.585 1.115 RESID 12 (G): H 8.032 8.032 8.102 -0.070 RESID 13 (K): HA 4.382 4.382 4.627 -0.245 RESID 13 (K): H 7.461 7.461 8.030 -0.569 RESID 14 (K): HA 4.362 4.362 4.559 -0.197 RESID 14 (K): H 8.261 8.261 8.486 -0.225 RESID 15 (C): HA 4.880 4.880 4.528 0.352 RESID 15 (C): H 8.890 8.890 8.849 0.041 RESID 16 (C): HA 4.398 4.398 4.217 0.181 RESID 16 (C): H 9.363 9.363 8.284 1.079 RESID 17 (D): HA 4.564 4.564 4.910 -0.346 RESID 17 (D): H 8.622 8.622 8.034 0.588 RESID 18 (L): HA 4.896 4.896 4.469 0.427 RESID 18 (L): H 8.602 8.602 8.767 -0.165 RESID 19 (D): HA 4.621 4.621 4.616 0.005 RESID 19 (D): H 8.392 8.392 8.573 -0.181 RESID 20 (N): HA 4.882 4.882 5.070 -0.188 RESID 20 (N): H 8.092 8.092 7.938 0.154 RESID 21 (F): HA 5.431 5.431 5.022 0.409 RESID 21 (F): H 8.408 8.408 8.437 -0.029 RESID 22 (Y): HA 4.843 4.843 4.948 -0.105 RESID 22 (Y): H 9.268 9.268 8.450 0.818 RESID 23 (C): HA 5.071 5.071 4.834 0.237 RESID 23 (C): H 8.790 8.790 8.821 -0.031 RESID 24 (P): HA 4.520 4.520 4.503 0.017 RESID 25 (M): HA 4.534 4.534 4.497 0.037 RESID 25 (M): H 8.540 8.540 8.685 -0.145 RESID 26 (E): HA 4.552 4.552 4.598 -0.046 RESID 26 (E): H 7.298 7.298 7.755 -0.457 RESID 27 (F): HA 4.385 4.385 4.422 -0.037 RESID 27 (F): H 8.495 8.495 8.687 -0.192 RESID 28 (I): HA 4.192 4.192 4.565 -0.373 RESID 28 (I): H 8.183 8.183 7.934 0.249 RESID 29 (P): HA 4.455 4.455 4.415 0.040 RESID 30 (H): HA 5.146 5.146 4.961 0.185 RESID 30 (H): H 7.246 7.246 8.264 -1.018 RESID 31 (C): HA 4.510 4.510 4.264 0.246 RESID 31 (C): H 8.200 8.200 8.878 -0.678 RESID 32 (K): HA 4.869 4.869 4.579 0.290 RESID 32 (K): H 9.034 9.034 8.164 0.870 RESID 33 (K): HA 4.316 4.316 3.962 0.354 RESID 33 (K): H 8.777 8.777 8.359 0.418 RESID 34 (Y): HA 4.529 4.529 4.308 0.221 RESID 34 (Y): H 8.077 8.077 7.998 0.079 RESID 35 (K): HA 4.603 4.603 4.615 -0.012 RESID 35 (K): H 8.156 8.156 8.135 0.021 RESID 36 (P): HA 4.314 4.314 4.096 0.218 RESID 37 (Y): HA 4.501 4.501 4.141 0.360 RESID 37 (Y): H 8.287 8.287 8.185 0.102 RESID 38 (V): HA 4.298 4.298 4.278 0.020 RESID 38 (V): H 7.789 7.789 7.953 -0.164 RESID 39 (P): HA 4.310 4.310 4.422 -0.112 RESID 40 (V): HA 4.151 4.151 3.803 0.348 RESID 40 (V): H 8.174 8.174 8.234 -0.060 RESID 41 (T): HA 4.469 4.469 4.333 0.136 RESID 41 (T): H 8.286 8.286 8.013 0.273 N HA C CA CB H RESID 3 (A): ----- 0.133 ----- ----- ----- 0.847 RESID 4 (K): ----- -0.168 ----- ----- ----- 0.885 RESID 5 (E): ----- -0.456 ----- ----- ----- -0.673 RESID 6 (G): ----- ----- ----- ----- ----- 0.168 RESID 7 (E): ----- 0.004 ----- ----- ----- 0.072 RESID 8 (V): ----- -0.345 ----- ----- ----- -0.280 RESID 9 (C): ----- 0.379 ----- ----- ----- -0.390 RESID 10 (S): ----- 0.578 ----- ----- ----- -0.838 RESID 11 (W): ----- -0.113 ----- ----- ----- 1.115 RESID 12 (G): ----- ----- ----- ----- ----- -0.070 RESID 13 (K): ----- -0.245 ----- ----- ----- -0.569 RESID 14 (K): ----- -0.197 ----- ----- ----- -0.225 RESID 15 (C): ----- 0.352 ----- ----- ----- 0.041 RESID 16 (C): ----- 0.181 ----- ----- ----- 1.079 RESID 17 (D): ----- -0.346 ----- ----- ----- 0.588 RESID 18 (L): ----- 0.427 ----- ----- ----- -0.165 RESID 19 (D): ----- 0.005 ----- ----- ----- -0.181 RESID 20 (N): ----- -0.188 ----- ----- ----- 0.154 RESID 21 (F): ----- 0.409 ----- ----- ----- -0.029 RESID 22 (Y): ----- -0.105 ----- ----- ----- 0.818 RESID 23 (C): ----- 0.237 ----- ----- ----- -0.031 RESID 24 (P): ----- 0.017 ----- ----- ----- ----- RESID 25 (M): ----- 0.037 ----- ----- ----- -0.145 RESID 26 (E): ----- -0.046 ----- ----- ----- -0.457 RESID 27 (F): ----- -0.037 ----- ----- ----- -0.192 RESID 28 (I): ----- -0.373 ----- ----- ----- 0.249 RESID 29 (P): ----- 0.040 ----- ----- ----- ----- RESID 30 (H): ----- 0.185 ----- ----- ----- -1.018 RESID 31 (C): ----- 0.246 ----- ----- ----- -0.678 RESID 32 (K): ----- 0.290 ----- ----- ----- 0.870 RESID 33 (K): ----- 0.354 ----- ----- ----- 0.418 RESID 34 (Y): ----- 0.221 ----- ----- ----- 0.079 RESID 35 (K): ----- -0.012 ----- ----- ----- 0.021 RESID 36 (P): ----- 0.218 ----- ----- ----- ----- RESID 37 (Y): ----- 0.360 ----- ----- ----- 0.102 RESID 38 (V): ----- 0.020 ----- ----- ----- -0.164 RESID 39 (P): ----- -0.112 ----- ----- ----- ----- RESID 40 (V): ----- 0.348 ----- ----- ----- -0.060 RESID 41 (T): ----- 0.136 ----- ----- ----- 0.273 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 42 Average Difference: -0.086 +/- 0.269 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: 0.542 ppm Count: 36 Average Difference: -0.071 +/- 0.545 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 5.031 -0.011 RESID 2 (C): H 8.589 8.589 8.264 0.325 RESID 3 (A): HA 4.503 4.503 4.691 -0.188 RESID 3 (A): H 9.173 9.173 8.430 0.743 RESID 4 (K): HA 3.898 3.898 4.176 -0.278 RESID 4 (K): H 8.698 8.698 8.625 0.073 RESID 5 (E): HA 3.260 3.260 3.902 -0.642 RESID 5 (E): H 7.707 7.707 8.243 -0.536 RESID 6 (G): H 8.831 8.831 8.630 0.201 RESID 7 (E): HA 4.570 4.570 4.674 -0.104 RESID 7 (E): H 8.207 8.207 8.020 0.187 RESID 8 (V): HA 4.272 4.272 4.297 -0.025 RESID 8 (V): H 8.256 8.256 8.584 -0.328 RESID 9 (C): HA 5.133 5.133 5.028 0.105 RESID 9 (C): H 7.738 7.738 8.152 -0.414 RESID 10 (S): HA 4.584 4.584 4.035 0.549 RESID 10 (S): H 8.384 8.384 9.316 -0.932 RESID 11 (W): HA 4.369 4.369 4.414 -0.045 RESID 11 (W): H 8.700 8.700 8.059 0.641 RESID 12 (G): H 8.032 8.032 8.200 -0.168 RESID 13 (K): HA 4.382 4.382 4.604 -0.222 RESID 13 (K): H 7.461 7.461 8.008 -0.547 RESID 14 (K): HA 4.362 4.362 4.659 -0.297 RESID 14 (K): H 8.261 8.261 8.422 -0.161 RESID 15 (C): HA 4.880 4.880 4.574 0.306 RESID 15 (C): H 8.890 8.890 8.862 0.028 RESID 16 (C): HA 4.398 4.398 4.195 0.203 RESID 16 (C): H 9.363 9.363 8.547 0.816 RESID 17 (D): HA 4.564 4.564 4.905 -0.341 RESID 17 (D): H 8.622 8.622 8.300 0.322 RESID 18 (L): HA 4.896 4.896 4.376 0.520 RESID 18 (L): H 8.602 8.602 7.468 1.134 RESID 19 (D): HA 4.621 4.621 4.626 -0.005 RESID 19 (D): H 8.392 8.392 8.562 -0.170 RESID 20 (N): HA 4.882 4.882 5.053 -0.171 RESID 20 (N): H 8.092 8.092 7.977 0.115 RESID 21 (F): HA 5.431 5.431 5.087 0.344 RESID 21 (F): H 8.408 8.408 8.401 0.007 RESID 22 (Y): HA 4.843 4.843 4.987 -0.144 RESID 22 (Y): H 9.268 9.268 8.608 0.660 RESID 23 (C): HA 5.071 5.071 5.076 -0.005 RESID 23 (C): H 8.790 8.790 8.924 -0.134 RESID 24 (P): HA 4.520 4.520 4.607 -0.087 RESID 25 (M): HA 4.534 4.534 4.732 -0.198 RESID 25 (M): H 8.540 8.540 8.324 0.216 RESID 26 (E): HA 4.552 4.552 4.488 0.064 RESID 26 (E): H 7.298 7.298 8.515 -1.217 RESID 27 (F): HA 4.385 4.385 4.167 0.218 RESID 27 (F): H 8.495 8.495 8.428 0.067 RESID 28 (I): HA 4.192 4.192 4.711 -0.519 RESID 28 (I): H 8.183 8.183 8.202 -0.019 RESID 29 (P): HA 4.455 4.455 4.430 0.025 RESID 30 (H): HA 5.146 5.146 5.004 0.142 RESID 30 (H): H 7.246 7.246 8.319 -1.073 RESID 31 (C): HA 4.510 4.510 4.326 0.184 RESID 31 (C): H 8.200 8.200 8.732 -0.532 RESID 32 (K): HA 4.869 4.869 4.593 0.276 RESID 32 (K): H 9.034 9.034 8.157 0.877 RESID 33 (K): HA 4.316 4.316 4.026 0.290 RESID 33 (K): H 8.777 8.777 8.270 0.507 RESID 34 (Y): HA 4.529 4.529 4.407 0.122 RESID 34 (Y): H 8.077 8.077 7.875 0.202 RESID 35 (K): HA 4.603 4.603 4.562 0.041 RESID 35 (K): H 8.156 8.156 8.237 -0.081 RESID 36 (P): HA 4.314 4.314 4.550 -0.236 RESID 37 (Y): HA 4.501 4.501 4.642 -0.141 RESID 37 (Y): H 8.287 8.287 8.481 -0.194 RESID 38 (V): HA 4.298 4.298 4.536 -0.238 RESID 38 (V): H 7.789 7.789 7.873 -0.084 RESID 39 (P): HA 4.310 4.310 4.649 -0.339 RESID 40 (V): HA 4.151 4.151 4.389 -0.238 RESID 40 (V): H 8.174 8.174 8.105 0.069 RESID 41 (T): HA 4.469 4.469 4.419 0.050 RESID 41 (T): H 8.286 8.286 8.461 -0.175 N HA C CA CB H RESID 3 (A): ----- -0.188 ----- ----- ----- 0.743 RESID 4 (K): ----- -0.278 ----- ----- ----- 0.073 RESID 5 (E): ----- -0.642 ----- ----- ----- -0.536 RESID 6 (G): ----- ----- ----- ----- ----- 0.201 RESID 7 (E): ----- -0.104 ----- ----- ----- 0.187 RESID 8 (V): ----- -0.025 ----- ----- ----- -0.328 RESID 9 (C): ----- 0.105 ----- ----- ----- -0.414 RESID 10 (S): ----- 0.549 ----- ----- ----- -0.932 RESID 11 (W): ----- -0.045 ----- ----- ----- 0.641 RESID 12 (G): ----- ----- ----- ----- ----- -0.168 RESID 13 (K): ----- -0.222 ----- ----- ----- -0.547 RESID 14 (K): ----- -0.297 ----- ----- ----- -0.161 RESID 15 (C): ----- 0.306 ----- ----- ----- 0.028 RESID 16 (C): ----- 0.203 ----- ----- ----- 0.816 RESID 17 (D): ----- -0.341 ----- ----- ----- 0.322 RESID 18 (L): ----- 0.520 ----- ----- ----- 1.134 RESID 19 (D): ----- -0.005 ----- ----- ----- -0.170 RESID 20 (N): ----- -0.171 ----- ----- ----- 0.115 RESID 21 (F): ----- 0.344 ----- ----- ----- 0.007 RESID 22 (Y): ----- -0.144 ----- ----- ----- 0.660 RESID 23 (C): ----- -0.005 ----- ----- ----- -0.134 RESID 24 (P): ----- -0.087 ----- ----- ----- ----- RESID 25 (M): ----- -0.198 ----- ----- ----- 0.216 RESID 26 (E): ----- 0.064 ----- ----- ----- -1.217 RESID 27 (F): ----- 0.218 ----- ----- ----- 0.067 RESID 28 (I): ----- -0.519 ----- ----- ----- -0.019 RESID 29 (P): ----- 0.025 ----- ----- ----- ----- RESID 30 (H): ----- 0.142 ----- ----- ----- -1.073 RESID 31 (C): ----- 0.184 ----- ----- ----- -0.532 RESID 32 (K): ----- 0.276 ----- ----- ----- 0.877 RESID 33 (K): ----- 0.290 ----- ----- ----- 0.507 RESID 34 (Y): ----- 0.122 ----- ----- ----- 0.202 RESID 35 (K): ----- 0.041 ----- ----- ----- -0.081 RESID 36 (P): ----- -0.236 ----- ----- ----- ----- RESID 37 (Y): ----- -0.141 ----- ----- ----- -0.194 RESID 38 (V): ----- -0.238 ----- ----- ----- -0.084 RESID 39 (P): ----- -0.339 ----- ----- ----- ----- RESID 40 (V): ----- -0.238 ----- ----- ----- 0.069 RESID 41 (T): ----- 0.050 ----- ----- ----- -0.175 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 42 Average Difference: -0.006 +/- 0.286 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: 0.517 ppm Count: 36 Average Difference: -0.012 +/- 0.524 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.781 0.239 RESID 2 (C): H 8.589 8.589 7.605 0.984 RESID 3 (A): HA 4.503 4.503 4.451 0.052 RESID 3 (A): H 9.173 9.173 8.600 0.573 RESID 4 (K): HA 3.898 3.898 4.210 -0.312 RESID 4 (K): H 8.698 8.698 8.555 0.143 RESID 5 (E): HA 3.260 3.260 3.767 -0.507 RESID 5 (E): H 7.707 7.707 8.216 -0.509 RESID 6 (G): H 8.831 8.831 8.873 -0.042 RESID 7 (E): HA 4.570 4.570 4.731 -0.161 RESID 7 (E): H 8.207 8.207 8.144 0.063 RESID 8 (V): HA 4.272 4.272 4.174 0.098 RESID 8 (V): H 8.256 8.256 8.616 -0.360 RESID 9 (C): HA 5.133 5.133 5.163 -0.030 RESID 9 (C): H 7.738 7.738 8.169 -0.431 RESID 10 (S): HA 4.584 4.584 4.000 0.584 RESID 10 (S): H 8.384 8.384 9.063 -0.679 RESID 11 (W): HA 4.369 4.369 4.435 -0.066 RESID 11 (W): H 8.700 8.700 8.024 0.676 RESID 12 (G): H 8.032 8.032 7.920 0.112 RESID 13 (K): HA 4.382 4.382 4.615 -0.233 RESID 13 (K): H 7.461 7.461 7.871 -0.410 RESID 14 (K): HA 4.362 4.362 4.485 -0.123 RESID 14 (K): H 8.261 8.261 8.444 -0.183 RESID 15 (C): HA 4.880 4.880 4.568 0.312 RESID 15 (C): H 8.890 8.890 8.777 0.113 RESID 16 (C): HA 4.398 4.398 4.217 0.181 RESID 16 (C): H 9.363 9.363 8.560 0.803 RESID 17 (D): HA 4.564 4.564 4.905 -0.341 RESID 17 (D): H 8.622 8.622 7.954 0.668 RESID 18 (L): HA 4.896 4.896 4.252 0.644 RESID 18 (L): H 8.602 8.602 8.388 0.214 RESID 19 (D): HA 4.621 4.621 4.593 0.028 RESID 19 (D): H 8.392 8.392 8.792 -0.400 RESID 20 (N): HA 4.882 4.882 5.112 -0.230 RESID 20 (N): H 8.092 8.092 7.936 0.156 RESID 21 (F): HA 5.431 5.431 5.079 0.352 RESID 21 (F): H 8.408 8.408 8.259 0.149 RESID 22 (Y): HA 4.843 4.843 5.071 -0.228 RESID 22 (Y): H 9.268 9.268 8.423 0.845 RESID 23 (C): HA 5.071 5.071 5.119 -0.048 RESID 23 (C): H 8.790 8.790 8.917 -0.127 RESID 24 (P): HA 4.520 4.520 4.559 -0.039 RESID 25 (M): HA 4.534 4.534 4.598 -0.064 RESID 25 (M): H 8.540 8.540 8.713 -0.173 RESID 26 (E): HA 4.552 4.552 4.613 -0.061 RESID 26 (E): H 7.298 7.298 8.242 -0.944 RESID 27 (F): HA 4.385 4.385 4.096 0.289 RESID 27 (F): H 8.495 8.495 8.840 -0.345 RESID 28 (I): HA 4.192 4.192 4.771 -0.579 RESID 28 (I): H 8.183 8.183 7.995 0.188 RESID 29 (P): HA 4.455 4.455 4.517 -0.062 RESID 30 (H): HA 5.146 5.146 4.964 0.182 RESID 30 (H): H 7.246 7.246 8.362 -1.116 RESID 31 (C): HA 4.510 4.510 4.273 0.237 RESID 31 (C): H 8.200 8.200 8.766 -0.566 RESID 32 (K): HA 4.869 4.869 4.580 0.289 RESID 32 (K): H 9.034 9.034 7.840 1.194 RESID 33 (K): HA 4.316 4.316 3.695 0.621 RESID 33 (K): H 8.777 8.777 8.366 0.411 RESID 34 (Y): HA 4.529 4.529 4.391 0.138 RESID 34 (Y): H 8.077 8.077 7.895 0.182 RESID 35 (K): HA 4.603 4.603 3.935 0.668 RESID 35 (K): H 8.156 8.156 8.607 -0.451 RESID 36 (P): HA 4.314 4.314 4.331 -0.017 RESID 37 (Y): HA 4.501 4.501 4.662 -0.161 RESID 37 (Y): H 8.287 8.287 8.265 0.022 RESID 38 (V): HA 4.298 4.298 3.876 0.422 RESID 38 (V): H 7.789 7.789 8.232 -0.443 RESID 39 (P): HA 4.310 4.310 4.601 -0.291 RESID 40 (V): HA 4.151 4.151 3.877 0.274 RESID 40 (V): H 8.174 8.174 8.195 -0.021 RESID 41 (T): HA 4.469 4.469 4.402 0.067 RESID 41 (T): H 8.286 8.286 7.679 0.607 N HA C CA CB H RESID 3 (A): ----- 0.052 ----- ----- ----- 0.573 RESID 4 (K): ----- -0.312 ----- ----- ----- 0.143 RESID 5 (E): ----- -0.507 ----- ----- ----- -0.509 RESID 6 (G): ----- ----- ----- ----- ----- -0.042 RESID 7 (E): ----- -0.161 ----- ----- ----- 0.063 RESID 8 (V): ----- 0.098 ----- ----- ----- -0.360 RESID 9 (C): ----- -0.030 ----- ----- ----- -0.431 RESID 10 (S): ----- 0.584 ----- ----- ----- -0.679 RESID 11 (W): ----- -0.066 ----- ----- ----- 0.676 RESID 12 (G): ----- ----- ----- ----- ----- 0.112 RESID 13 (K): ----- -0.233 ----- ----- ----- -0.410 RESID 14 (K): ----- -0.123 ----- ----- ----- -0.183 RESID 15 (C): ----- 0.312 ----- ----- ----- 0.113 RESID 16 (C): ----- 0.181 ----- ----- ----- 0.803 RESID 17 (D): ----- -0.341 ----- ----- ----- 0.668 RESID 18 (L): ----- 0.644 ----- ----- ----- 0.214 RESID 19 (D): ----- 0.028 ----- ----- ----- -0.400 RESID 20 (N): ----- -0.230 ----- ----- ----- 0.156 RESID 21 (F): ----- 0.352 ----- ----- ----- 0.149 RESID 22 (Y): ----- -0.228 ----- ----- ----- 0.845 RESID 23 (C): ----- -0.048 ----- ----- ----- -0.127 RESID 24 (P): ----- -0.039 ----- ----- ----- ----- RESID 25 (M): ----- -0.064 ----- ----- ----- -0.173 RESID 26 (E): ----- -0.061 ----- ----- ----- -0.944 RESID 27 (F): ----- 0.289 ----- ----- ----- -0.345 RESID 28 (I): ----- -0.579 ----- ----- ----- 0.188 RESID 29 (P): ----- -0.062 ----- ----- ----- ----- RESID 30 (H): ----- 0.182 ----- ----- ----- -1.116 RESID 31 (C): ----- 0.237 ----- ----- ----- -0.566 RESID 32 (K): ----- 0.289 ----- ----- ----- 1.194 RESID 33 (K): ----- 0.621 ----- ----- ----- 0.411 RESID 34 (Y): ----- 0.138 ----- ----- ----- 0.182 RESID 35 (K): ----- 0.668 ----- ----- ----- -0.451 RESID 36 (P): ----- -0.017 ----- ----- ----- ----- RESID 37 (Y): ----- -0.161 ----- ----- ----- 0.022 RESID 38 (V): ----- 0.422 ----- ----- ----- -0.443 RESID 39 (P): ----- -0.291 ----- ----- ----- ----- RESID 40 (V): ----- 0.274 ----- ----- ----- -0.021 RESID 41 (T): ----- 0.067 ----- ----- ----- 0.607 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 42 Average Difference: -0.081 +/- 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: 0.531 ppm Count: 36 Average Difference: -0.025 +/- 0.538 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.181 0.839 RESID 2 (C): H 8.589 8.589 8.185 0.404 RESID 3 (A): HA 4.503 4.503 4.730 -0.227 RESID 3 (A): H 9.173 9.173 8.118 1.055 RESID 4 (K): HA 3.898 3.898 4.294 -0.396 RESID 4 (K): H 8.698 8.698 9.512 -0.814 RESID 5 (E): HA 3.260 3.260 3.596 -0.336 RESID 5 (E): H 7.707 7.707 8.192 -0.485 RESID 6 (G): H 8.831 8.831 8.965 -0.134 RESID 7 (E): HA 4.570 4.570 4.609 -0.039 RESID 7 (E): H 8.207 8.207 8.174 0.033 RESID 8 (V): HA 4.272 4.272 3.959 0.313 RESID 8 (V): H 8.256 8.256 8.510 -0.254 RESID 9 (C): HA 5.133 5.133 4.906 0.227 RESID 9 (C): H 7.738 7.738 8.461 -0.723 RESID 10 (S): HA 4.584 4.584 4.096 0.488 RESID 10 (S): H 8.384 8.384 8.328 0.056 RESID 11 (W): HA 4.369 4.369 4.501 -0.132 RESID 11 (W): H 8.700 8.700 8.658 0.042 RESID 12 (G): H 8.032 8.032 6.699 1.333 RESID 13 (K): HA 4.382 4.382 4.236 0.146 RESID 13 (K): H 7.461 7.461 7.256 0.205 RESID 14 (K): HA 4.362 4.362 4.512 -0.150 RESID 14 (K): H 8.261 8.261 8.212 0.049 RESID 15 (C): HA 4.880 4.880 4.493 0.387 RESID 15 (C): H 8.890 8.890 8.793 0.097 RESID 16 (C): HA 4.398 4.398 4.130 0.268 RESID 16 (C): H 9.363 9.363 8.417 0.946 RESID 17 (D): HA 4.564 4.564 4.884 -0.320 RESID 17 (D): H 8.622 8.622 7.815 0.807 RESID 18 (L): HA 4.896 4.896 4.304 0.592 RESID 18 (L): H 8.602 8.602 8.210 0.392 RESID 19 (D): HA 4.621 4.621 4.559 0.062 RESID 19 (D): H 8.392 8.392 8.601 -0.209 RESID 20 (N): HA 4.882 4.882 4.903 -0.021 RESID 20 (N): H 8.092 8.092 8.020 0.072 RESID 21 (F): HA 5.431 5.431 4.979 0.452 RESID 21 (F): H 8.408 8.408 8.192 0.216 RESID 22 (Y): HA 4.843 4.843 4.999 -0.156 RESID 22 (Y): H 9.268 9.268 8.392 0.876 RESID 23 (C): HA 5.071 5.071 5.052 0.019 RESID 23 (C): H 8.790 8.790 8.912 -0.122 RESID 24 (P): HA 4.520 4.520 4.479 0.041 RESID 25 (M): HA 4.534 4.534 4.423 0.111 RESID 25 (M): H 8.540 8.540 8.685 -0.145 RESID 26 (E): HA 4.552 4.552 4.498 0.054 RESID 26 (E): H 7.298 7.298 8.006 -0.708 RESID 27 (F): HA 4.385 4.385 4.542 -0.157 RESID 27 (F): H 8.495 8.495 7.560 0.935 RESID 28 (I): HA 4.192 4.192 4.872 -0.680 RESID 28 (I): H 8.183 8.183 7.187 0.996 RESID 29 (P): HA 4.455 4.455 4.360 0.095 RESID 30 (H): HA 5.146 5.146 4.980 0.166 RESID 30 (H): H 7.246 7.246 8.324 -1.078 RESID 31 (C): HA 4.510 4.510 4.209 0.301 RESID 31 (C): H 8.200 8.200 8.616 -0.416 RESID 32 (K): HA 4.869 4.869 4.560 0.309 RESID 32 (K): H 9.034 9.034 7.987 1.047 RESID 33 (K): HA 4.316 4.316 3.738 0.578 RESID 33 (K): H 8.777 8.777 8.442 0.335 RESID 34 (Y): HA 4.529 4.529 4.407 0.122 RESID 34 (Y): H 8.077 8.077 7.960 0.117 RESID 35 (K): HA 4.603 4.603 4.695 -0.092 RESID 35 (K): H 8.156 8.156 8.178 -0.022 RESID 36 (P): HA 4.314 4.314 3.804 0.510 RESID 37 (Y): HA 4.501 4.501 4.785 -0.284 RESID 37 (Y): H 8.287 8.287 7.584 0.703 RESID 38 (V): HA 4.298 4.298 4.679 -0.381 RESID 38 (V): H 7.789 7.789 8.412 -0.623 RESID 39 (P): HA 4.310 4.310 4.312 -0.002 RESID 40 (V): HA 4.151 4.151 4.266 -0.115 RESID 40 (V): H 8.174 8.174 7.504 0.670 RESID 41 (T): HA 4.469 4.469 4.270 0.199 RESID 41 (T): H 8.286 8.286 8.312 -0.026 N HA C CA CB H RESID 3 (A): ----- -0.227 ----- ----- ----- 1.055 RESID 4 (K): ----- -0.396 ----- ----- ----- -0.814 RESID 5 (E): ----- -0.336 ----- ----- ----- -0.485 RESID 6 (G): ----- ----- ----- ----- ----- -0.134 RESID 7 (E): ----- -0.039 ----- ----- ----- 0.033 RESID 8 (V): ----- 0.313 ----- ----- ----- -0.254 RESID 9 (C): ----- 0.227 ----- ----- ----- -0.723 RESID 10 (S): ----- 0.488 ----- ----- ----- 0.056 RESID 11 (W): ----- -0.132 ----- ----- ----- 0.042 RESID 12 (G): ----- ----- ----- ----- ----- 1.333 RESID 13 (K): ----- 0.146 ----- ----- ----- 0.205 RESID 14 (K): ----- -0.150 ----- ----- ----- 0.049 RESID 15 (C): ----- 0.387 ----- ----- ----- 0.097 RESID 16 (C): ----- 0.268 ----- ----- ----- 0.946 RESID 17 (D): ----- -0.320 ----- ----- ----- 0.807 RESID 18 (L): ----- 0.592 ----- ----- ----- 0.392 RESID 19 (D): ----- 0.062 ----- ----- ----- -0.209 RESID 20 (N): ----- -0.021 ----- ----- ----- 0.072 RESID 21 (F): ----- 0.452 ----- ----- ----- 0.216 RESID 22 (Y): ----- -0.156 ----- ----- ----- 0.876 RESID 23 (C): ----- 0.019 ----- ----- ----- -0.122 RESID 24 (P): ----- 0.041 ----- ----- ----- ----- RESID 25 (M): ----- 0.111 ----- ----- ----- -0.145 RESID 26 (E): ----- 0.054 ----- ----- ----- -0.708 RESID 27 (F): ----- -0.157 ----- ----- ----- 0.935 RESID 28 (I): ----- -0.680 ----- ----- ----- 0.996 RESID 29 (P): ----- 0.095 ----- ----- ----- ----- RESID 30 (H): ----- 0.166 ----- ----- ----- -1.078 RESID 31 (C): ----- 0.301 ----- ----- ----- -0.416 RESID 32 (K): ----- 0.309 ----- ----- ----- 1.047 RESID 33 (K): ----- 0.578 ----- ----- ----- 0.335 RESID 34 (Y): ----- 0.122 ----- ----- ----- 0.117 RESID 35 (K): ----- -0.092 ----- ----- ----- -0.022 RESID 36 (P): ----- 0.510 ----- ----- ----- ----- RESID 37 (Y): ----- -0.284 ----- ----- ----- 0.703 RESID 38 (V): ----- -0.381 ----- ----- ----- -0.623 RESID 39 (P): ----- -0.002 ----- ----- ----- ----- RESID 40 (V): ----- -0.115 ----- ----- ----- 0.670 RESID 41 (T): ----- 0.199 ----- ----- ----- -0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 42 Average Difference: -0.144 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 36 Average Difference: -0.156 +/- 0.600 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.020 5.020 4.775 0.245 RESID 2 (C): H 8.589 8.589 8.031 0.558 RESID 3 (A): HA 4.503 4.503 4.567 -0.064 RESID 3 (A): H 9.173 9.173 8.305 0.868 RESID 4 (K): HA 3.898 3.898 4.248 -0.350 RESID 4 (K): H 8.698 8.698 8.575 0.123 RESID 5 (E): HA 3.260 3.260 3.578 -0.318 RESID 5 (E): H 7.707 7.707 8.193 -0.486 RESID 6 (G): H 8.831 8.831 8.930 -0.099 RESID 7 (E): HA 4.570 4.570 4.652 -0.082 RESID 7 (E): H 8.207 8.207 8.197 0.010 RESID 8 (V): HA 4.272 4.272 4.024 0.248 RESID 8 (V): H 8.256 8.256 8.551 -0.295 RESID 9 (C): HA 5.133 5.133 4.666 0.467 RESID 9 (C): H 7.738 7.738 8.597 -0.859 RESID 10 (S): HA 4.584 4.584 4.031 0.553 RESID 10 (S): H 8.384 8.384 8.322 0.062 RESID 11 (W): HA 4.369 4.369 4.449 -0.080 RESID 11 (W): H 8.700 8.700 8.654 0.046 RESID 12 (G): H 8.032 8.032 6.672 1.360 RESID 13 (K): HA 4.382 4.382 4.189 0.193 RESID 13 (K): H 7.461 7.461 7.185 0.276 RESID 14 (K): HA 4.362 4.362 4.493 -0.131 RESID 14 (K): H 8.261 8.261 8.344 -0.083 RESID 15 (C): HA 4.880 4.880 4.487 0.393 RESID 15 (C): H 8.890 8.890 8.825 0.065 RESID 16 (C): HA 4.398 4.398 4.119 0.279 RESID 16 (C): H 9.363 9.363 8.419 0.944 RESID 17 (D): HA 4.564 4.564 4.891 -0.327 RESID 17 (D): H 8.622 8.622 7.902 0.720 RESID 18 (L): HA 4.896 4.896 4.332 0.564 RESID 18 (L): H 8.602 8.602 8.193 0.409 RESID 19 (D): HA 4.621 4.621 4.565 0.056 RESID 19 (D): H 8.392 8.392 8.435 -0.043 RESID 20 (N): HA 4.882 4.882 4.877 0.005 RESID 20 (N): H 8.092 8.092 7.985 0.107 RESID 21 (F): HA 5.431 5.431 5.005 0.426 RESID 21 (F): H 8.408 8.408 8.114 0.294 RESID 22 (Y): HA 4.843 4.843 5.028 -0.185 RESID 22 (Y): H 9.268 9.268 8.380 0.888 RESID 23 (C): HA 5.071 5.071 5.048 0.023 RESID 23 (C): H 8.790 8.790 8.908 -0.118 RESID 24 (P): HA 4.520 4.520 4.538 -0.018 RESID 25 (M): HA 4.534 4.534 4.396 0.138 RESID 25 (M): H 8.540 8.540 8.777 -0.237 RESID 26 (E): HA 4.552 4.552 4.605 -0.053 RESID 26 (E): H 7.298 7.298 8.003 -0.705 RESID 27 (F): HA 4.385 4.385 4.353 0.032 RESID 27 (F): H 8.495 8.495 8.675 -0.180 RESID 28 (I): HA 4.192 4.192 4.637 -0.445 RESID 28 (I): H 8.183 8.183 7.871 0.312 RESID 29 (P): HA 4.455 4.455 4.436 0.019 RESID 30 (H): HA 5.146 5.146 4.953 0.193 RESID 30 (H): H 7.246 7.246 8.435 -1.189 RESID 31 (C): HA 4.510 4.510 4.242 0.268 RESID 31 (C): H 8.200 8.200 8.679 -0.479 RESID 32 (K): HA 4.869 4.869 4.644 0.225 RESID 32 (K): H 9.034 9.034 8.065 0.969 RESID 33 (K): HA 4.316 4.316 3.942 0.374 RESID 33 (K): H 8.777 8.777 8.565 0.212 RESID 34 (Y): HA 4.529 4.529 4.378 0.151 RESID 34 (Y): H 8.077 8.077 7.941 0.136 RESID 35 (K): HA 4.603 4.603 4.539 0.064 RESID 35 (K): H 8.156 8.156 8.526 -0.370 RESID 36 (P): HA 4.314 4.314 4.514 -0.200 RESID 37 (Y): HA 4.501 4.501 4.660 -0.159 RESID 37 (Y): H 8.287 8.287 8.188 0.099 RESID 38 (V): HA 4.298 4.298 4.672 -0.374 RESID 38 (V): H 7.789 7.789 7.582 0.207 RESID 39 (P): HA 4.310 4.310 4.431 -0.121 RESID 40 (V): HA 4.151 4.151 3.847 0.304 RESID 40 (V): H 8.174 8.174 7.851 0.323 RESID 41 (T): HA 4.469 4.469 4.190 0.279 RESID 41 (T): H 8.286 8.286 7.859 0.427 N HA C CA CB H RESID 3 (A): ----- -0.064 ----- ----- ----- 0.868 RESID 4 (K): ----- -0.350 ----- ----- ----- 0.123 RESID 5 (E): ----- -0.318 ----- ----- ----- -0.486 RESID 6 (G): ----- ----- ----- ----- ----- -0.099 RESID 7 (E): ----- -0.082 ----- ----- ----- 0.010 RESID 8 (V): ----- 0.248 ----- ----- ----- -0.295 RESID 9 (C): ----- 0.467 ----- ----- ----- -0.859 RESID 10 (S): ----- 0.553 ----- ----- ----- 0.062 RESID 11 (W): ----- -0.080 ----- ----- ----- 0.046 RESID 12 (G): ----- ----- ----- ----- ----- 1.360 RESID 13 (K): ----- 0.193 ----- ----- ----- 0.276 RESID 14 (K): ----- -0.131 ----- ----- ----- -0.083 RESID 15 (C): ----- 0.393 ----- ----- ----- 0.065 RESID 16 (C): ----- 0.279 ----- ----- ----- 0.944 RESID 17 (D): ----- -0.327 ----- ----- ----- 0.720 RESID 18 (L): ----- 0.564 ----- ----- ----- 0.409 RESID 19 (D): ----- 0.056 ----- ----- ----- -0.043 RESID 20 (N): ----- 0.005 ----- ----- ----- 0.107 RESID 21 (F): ----- 0.426 ----- ----- ----- 0.294 RESID 22 (Y): ----- -0.185 ----- ----- ----- 0.888 RESID 23 (C): ----- 0.023 ----- ----- ----- -0.118 RESID 24 (P): ----- -0.018 ----- ----- ----- ----- RESID 25 (M): ----- 0.138 ----- ----- ----- -0.237 RESID 26 (E): ----- -0.053 ----- ----- ----- -0.705 RESID 27 (F): ----- 0.032 ----- ----- ----- -0.180 RESID 28 (I): ----- -0.445 ----- ----- ----- 0.312 RESID 29 (P): ----- 0.019 ----- ----- ----- ----- RESID 30 (H): ----- 0.193 ----- ----- ----- -1.189 RESID 31 (C): ----- 0.268 ----- ----- ----- -0.479 RESID 32 (K): ----- 0.225 ----- ----- ----- 0.969 RESID 33 (K): ----- 0.374 ----- ----- ----- 0.212 RESID 34 (Y): ----- 0.151 ----- ----- ----- 0.136 RESID 35 (K): ----- 0.064 ----- ----- ----- -0.370 RESID 36 (P): ----- -0.200 ----- ----- ----- ----- RESID 37 (Y): ----- -0.159 ----- ----- ----- 0.099 RESID 38 (V): ----- -0.374 ----- ----- ----- 0.207 RESID 39 (P): ----- -0.121 ----- ----- ----- ----- RESID 40 (V): ----- 0.304 ----- ----- ----- 0.323 RESID 41 (T): ----- 0.279 ----- ----- ----- 0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 42 Average Difference: -0.138 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 36 Average Difference: -0.119 +/- 0.531 ppm