For BMRB entry 25300: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 3.856 0.186 RESID 2 (I): CA 60.430 60.430 63.289 -2.860 RESID 2 (I): CB 36.140 36.140 38.274 -2.134 RESID 2 (I): H 9.067 9.067 8.237 0.830 RESID 3 (G): H 8.961 8.961 8.352 0.609 RESID 4 (A): HA 4.080 4.080 4.290 -0.210 RESID 4 (A): CA 52.650 52.650 54.514 -1.864 RESID 4 (A): H 7.928 7.928 7.965 -0.037 RESID 5 (V): HA 3.579 3.579 3.781 -0.202 RESID 5 (V): CA 63.910 63.910 65.302 -1.392 RESID 5 (V): H 7.493 7.493 7.874 -0.381 RESID 6 (L): HA 4.090 4.090 4.371 -0.281 RESID 6 (L): H 8.260 8.260 7.768 0.492 RESID 7 (K): HA 4.090 4.090 4.188 -0.098 RESID 7 (K): H 8.260 8.260 7.879 0.381 RESID 8 (V): HA 3.699 3.699 4.033 -0.334 RESID 8 (V): CA 64.400 64.400 63.395 1.005 RESID 8 (V): H 8.153 8.153 7.588 0.565 RESID 9 (L): HA 4.157 4.157 4.519 -0.362 RESID 9 (L): H 8.324 8.324 7.405 0.919 RESID 10 (T): HA 4.150 4.150 4.468 -0.318 RESID 10 (T): CA 62.650 62.650 62.951 -0.301 RESID 10 (T): CB 66.900 66.900 68.969 -2.069 RESID 10 (T): H 8.132 8.132 7.454 0.678 RESID 11 (T): HA 4.313 4.313 4.466 -0.153 RESID 11 (T): CA 61.730 61.730 62.144 -0.414 RESID 11 (T): CB 67.410 67.410 70.480 -3.070 RESID 11 (T): H 7.869 7.869 7.588 0.281 RESID 12 (G): CA 43.240 43.240 44.736 -1.496 RESID 12 (G): H 8.188 8.188 8.174 0.014 RESID 13 (L): HA 4.388 4.388 4.804 -0.416 RESID 13 (L): CA 56.760 56.760 56.660 0.100 RESID 13 (L): H 8.321 8.321 8.192 0.129 RESID 14 (P): HA 4.240 4.240 4.426 -0.186 RESID 14 (P): CA 64.110 64.110 65.017 -0.907 RESID 15 (A): HA 4.189 4.189 4.385 -0.196 RESID 15 (A): H 7.554 7.554 8.498 -0.944 RESID 16 (L): HA 4.235 4.235 4.155 0.080 RESID 16 (L): CA 55.950 55.950 57.551 -1.601 RESID 16 (L): H 8.166 8.166 7.549 0.617 RESID 17 (I): HA 3.728 3.728 3.816 -0.088 RESID 17 (I): CA 62.460 62.460 63.194 -0.734 RESID 17 (I): H 8.611 8.611 7.562 1.049 RESID 18 (S): HA 4.123 4.123 4.288 -0.165 RESID 18 (S): CA 54.950 54.950 62.137 -7.187 RESID 18 (S): CB 55.830 55.830 62.773 -6.943 RESID 18 (S): H 8.395 8.395 8.073 0.322 RESID 19 (W): HA 4.148 4.148 4.437 -0.289 RESID 19 (W): CA 58.820 58.820 61.240 -2.421 RESID 19 (W): H 8.436 8.436 7.814 0.622 RESID 20 (I): HA 3.540 3.540 3.891 -0.351 RESID 20 (I): CA 63.300 63.300 64.512 -1.212 RESID 20 (I): H 8.564 8.564 8.104 0.460 RESID 21 (K): HA 3.890 3.890 4.102 -0.212 RESID 21 (K): CA 57.900 57.900 59.493 -1.593 RESID 21 (K): H 8.594 8.594 7.918 0.676 RESID 22 (R): HA 4.091 4.091 4.150 -0.059 RESID 22 (R): H 8.260 8.260 7.878 0.382 RESID 23 (K): HA 4.150 4.150 4.211 -0.061 RESID 23 (K): H 8.325 8.325 7.735 0.590 RESID 24 (R): HA 4.094 4.094 4.288 -0.194 RESID 24 (R): H 8.222 8.222 7.846 0.376 RESID 25 (Q): HA 4.120 4.120 4.259 -0.139 RESID 25 (Q): H 7.986 7.986 7.886 0.100 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.609 RESID 4 (A): ----- -0.210 ----- -1.864 ----- -0.037 RESID 5 (V): ----- -0.202 ----- -1.392 ----- -0.381 RESID 6 (L): ----- -0.281 ----- ----- ----- 0.492 RESID 7 (K): ----- -0.098 ----- ----- ----- 0.381 RESID 8 (V): ----- -0.334 ----- 1.005 ----- 0.565 RESID 9 (L): ----- -0.362 ----- ----- ----- 0.919 RESID 10 (T): ----- -0.318 ----- -0.301 -2.069 0.678 RESID 11 (T): ----- -0.153 ----- -0.414 -3.070 0.281 RESID 12 (G): ----- ----- ----- -1.496 ----- 0.014 RESID 13 (L): ----- -0.416 ----- 0.100 ----- 0.129 RESID 14 (P): ----- -0.186 ----- -0.907 ----- ----- RESID 15 (A): ----- -0.196 ----- ----- ----- -0.944 RESID 16 (L): ----- 0.080 ----- -1.601 ----- 0.617 RESID 17 (I): ----- -0.088 ----- -0.734 ----- 1.049 RESID 18 (S): ----- -0.165 ----- -7.187 -6.943 0.322 RESID 19 (W): ----- -0.289 ----- -2.421 ----- 0.622 RESID 20 (I): ----- -0.351 ----- -1.212 ----- 0.460 RESID 21 (K): ----- -0.212 ----- -1.593 ----- 0.676 RESID 22 (R): ----- -0.059 ----- ----- ----- 0.382 RESID 23 (K): ----- -0.061 ----- ----- ----- 0.590 RESID 24 (R): ----- -0.194 ----- ----- ----- 0.376 RESID 25 (Q): ----- -0.139 ----- ----- ----- 0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 26 Average Difference: 0.168 +/- 0.153 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: 2.346 ppm Count: 15 Average Difference: 1.525 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 4.076 ppm Count: 4 Average Difference: 3.554 +/- 2.305 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 23 Average Difference: -0.379 +/- 0.436 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 3.922 0.120 RESID 2 (I): CA 60.430 60.430 63.499 -3.070 RESID 2 (I): CB 36.140 36.140 37.998 -1.857 RESID 2 (I): H 9.067 9.067 8.306 0.761 RESID 3 (G): H 8.961 8.961 8.353 0.608 RESID 4 (A): HA 4.080 4.080 4.272 -0.192 RESID 4 (A): CA 52.650 52.650 54.470 -1.820 RESID 4 (A): H 7.928 7.928 8.021 -0.093 RESID 5 (V): HA 3.579 3.579 3.638 -0.059 RESID 5 (V): CA 63.910 63.910 65.823 -1.913 RESID 5 (V): H 7.493 7.493 7.921 -0.428 RESID 6 (L): HA 4.090 4.090 4.091 -0.001 RESID 6 (L): H 8.260 8.260 7.770 0.490 RESID 7 (K): HA 4.090 4.090 4.138 -0.048 RESID 7 (K): H 8.260 8.260 7.757 0.503 RESID 8 (V): HA 3.699 3.699 3.962 -0.263 RESID 8 (V): CA 64.400 64.400 64.700 -0.300 RESID 8 (V): H 8.153 8.153 7.745 0.408 RESID 9 (L): HA 4.157 4.157 4.426 -0.269 RESID 9 (L): H 8.324 8.324 7.517 0.807 RESID 10 (T): HA 4.150 4.150 4.319 -0.169 RESID 10 (T): CA 62.650 62.650 63.792 -1.142 RESID 10 (T): CB 66.900 66.900 69.505 -2.605 RESID 10 (T): H 8.132 8.132 7.620 0.512 RESID 11 (T): HA 4.313 4.313 4.410 -0.097 RESID 11 (T): CA 61.730 61.730 62.789 -1.059 RESID 11 (T): CB 67.410 67.410 69.955 -2.545 RESID 11 (T): H 7.869 7.869 7.596 0.273 RESID 12 (G): CA 43.240 43.240 44.703 -1.463 RESID 12 (G): H 8.188 8.188 7.723 0.465 RESID 13 (L): HA 4.388 4.388 4.846 -0.458 RESID 13 (L): CA 56.760 56.760 56.487 0.273 RESID 13 (L): H 8.321 8.321 7.908 0.413 RESID 14 (P): HA 4.240 4.240 4.562 -0.322 RESID 14 (P): CA 64.110 64.110 64.401 -0.291 RESID 15 (A): HA 4.189 4.189 4.370 -0.181 RESID 15 (A): H 7.554 7.554 8.416 -0.862 RESID 16 (L): HA 4.235 4.235 4.215 0.020 RESID 16 (L): CA 55.950 55.950 57.736 -1.786 RESID 16 (L): H 8.166 8.166 7.688 0.478 RESID 17 (I): HA 3.728 3.728 3.809 -0.081 RESID 17 (I): CA 62.460 62.460 63.334 -0.874 RESID 17 (I): H 8.611 8.611 7.700 0.911 RESID 18 (S): HA 4.123 4.123 4.288 -0.165 RESID 18 (S): CA 54.950 54.950 62.180 -7.230 RESID 18 (S): CB 55.830 55.830 62.804 -6.974 RESID 18 (S): H 8.395 8.395 8.106 0.289 RESID 19 (W): HA 4.148 4.148 4.447 -0.299 RESID 19 (W): CA 58.820 58.820 61.253 -2.433 RESID 19 (W): H 8.436 8.436 7.826 0.610 RESID 20 (I): HA 3.540 3.540 3.896 -0.356 RESID 20 (I): CA 63.300 63.300 64.516 -1.216 RESID 20 (I): H 8.564 8.564 8.077 0.487 RESID 21 (K): HA 3.890 3.890 4.098 -0.208 RESID 21 (K): CA 57.900 57.900 59.541 -1.641 RESID 21 (K): H 8.594 8.594 7.923 0.671 RESID 22 (R): HA 4.091 4.091 4.147 -0.056 RESID 22 (R): H 8.260 8.260 7.874 0.386 RESID 23 (K): HA 4.150 4.150 4.208 -0.058 RESID 23 (K): H 8.325 8.325 7.728 0.597 RESID 24 (R): HA 4.094 4.094 4.287 -0.193 RESID 24 (R): H 8.222 8.222 7.860 0.362 RESID 25 (Q): HA 4.120 4.120 4.272 -0.152 RESID 25 (Q): H 7.986 7.986 7.894 0.092 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.608 RESID 4 (A): ----- -0.192 ----- -1.820 ----- -0.093 RESID 5 (V): ----- -0.059 ----- -1.913 ----- -0.428 RESID 6 (L): ----- -0.001 ----- ----- ----- 0.490 RESID 7 (K): ----- -0.048 ----- ----- ----- 0.503 RESID 8 (V): ----- -0.263 ----- -0.300 ----- 0.408 RESID 9 (L): ----- -0.269 ----- ----- ----- 0.807 RESID 10 (T): ----- -0.169 ----- -1.142 -2.605 0.512 RESID 11 (T): ----- -0.097 ----- -1.059 -2.545 0.273 RESID 12 (G): ----- ----- ----- -1.463 ----- 0.465 RESID 13 (L): ----- -0.458 ----- 0.273 ----- 0.413 RESID 14 (P): ----- -0.322 ----- -0.291 ----- ----- RESID 15 (A): ----- -0.181 ----- ----- ----- -0.862 RESID 16 (L): ----- 0.020 ----- -1.786 ----- 0.478 RESID 17 (I): ----- -0.081 ----- -0.874 ----- 0.911 RESID 18 (S): ----- -0.165 ----- -7.230 -6.974 0.289 RESID 19 (W): ----- -0.299 ----- -2.433 ----- 0.610 RESID 20 (I): ----- -0.356 ----- -1.216 ----- 0.487 RESID 21 (K): ----- -0.208 ----- -1.641 ----- 0.671 RESID 22 (R): ----- -0.056 ----- ----- ----- 0.386 RESID 23 (K): ----- -0.058 ----- ----- ----- 0.597 RESID 24 (R): ----- -0.193 ----- ----- ----- 0.362 RESID 25 (Q): ----- -0.152 ----- ----- ----- 0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 26 Average Difference: 0.146 +/- 0.141 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: 2.416 ppm Count: 15 Average Difference: 1.731 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 4.042 ppm Count: 4 Average Difference: 3.495 +/- 2.344 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 23 Average Difference: -0.380 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 3.932 0.110 RESID 2 (I): CA 60.430 60.430 63.904 -3.474 RESID 2 (I): CB 36.140 36.140 38.181 -2.041 RESID 2 (I): H 9.067 9.067 8.488 0.579 RESID 3 (G): H 8.961 8.961 8.336 0.625 RESID 4 (A): HA 4.080 4.080 4.286 -0.206 RESID 4 (A): CA 52.650 52.650 54.440 -1.790 RESID 4 (A): H 7.928 7.928 7.920 0.008 RESID 5 (V): HA 3.579 3.579 3.768 -0.189 RESID 5 (V): CA 63.910 63.910 65.372 -1.462 RESID 5 (V): H 7.493 7.493 7.860 -0.367 RESID 6 (L): HA 4.090 4.090 4.325 -0.235 RESID 6 (L): H 8.260 8.260 7.764 0.496 RESID 7 (K): HA 4.090 4.090 4.212 -0.122 RESID 7 (K): H 8.260 8.260 7.845 0.415 RESID 8 (V): HA 3.699 3.699 3.958 -0.259 RESID 8 (V): CA 64.400 64.400 64.159 0.241 RESID 8 (V): H 8.153 8.153 7.564 0.589 RESID 9 (L): HA 4.157 4.157 4.415 -0.258 RESID 9 (L): H 8.324 8.324 7.414 0.910 RESID 10 (T): HA 4.150 4.150 4.500 -0.350 RESID 10 (T): CA 62.650 62.650 63.184 -0.534 RESID 10 (T): CB 66.900 66.900 67.223 -0.323 RESID 10 (T): H 8.132 8.132 7.693 0.439 RESID 11 (T): HA 4.313 4.313 4.486 -0.173 RESID 11 (T): CA 61.730 61.730 62.203 -0.473 RESID 11 (T): CB 67.410 67.410 70.599 -3.189 RESID 11 (T): H 7.869 7.869 7.721 0.148 RESID 12 (G): CA 43.240 43.240 45.270 -2.030 RESID 12 (G): H 8.188 8.188 8.078 0.110 RESID 13 (L): HA 4.388 4.388 4.751 -0.363 RESID 13 (L): CA 56.760 56.760 56.445 0.315 RESID 13 (L): H 8.321 8.321 8.496 -0.175 RESID 14 (P): HA 4.240 4.240 4.380 -0.140 RESID 14 (P): CA 64.110 64.110 65.115 -1.005 RESID 15 (A): HA 4.189 4.189 4.394 -0.205 RESID 15 (A): H 7.554 7.554 8.429 -0.875 RESID 16 (L): HA 4.235 4.235 4.115 0.120 RESID 16 (L): CA 55.950 55.950 57.494 -1.544 RESID 16 (L): H 8.166 8.166 7.535 0.631 RESID 17 (I): HA 3.728 3.728 3.818 -0.090 RESID 17 (I): CA 62.460 62.460 63.540 -1.080 RESID 17 (I): H 8.611 8.611 7.609 1.002 RESID 18 (S): HA 4.123 4.123 4.313 -0.190 RESID 18 (S): CA 54.950 54.950 61.893 -6.943 RESID 18 (S): CB 55.830 55.830 62.990 -7.160 RESID 18 (S): H 8.395 8.395 8.073 0.322 RESID 19 (W): HA 4.148 4.148 4.468 -0.320 RESID 19 (W): CA 58.820 58.820 61.507 -2.687 RESID 19 (W): H 8.436 8.436 7.838 0.598 RESID 20 (I): HA 3.540 3.540 3.889 -0.349 RESID 20 (I): CA 63.300 63.300 64.531 -1.230 RESID 20 (I): H 8.564 8.564 8.086 0.478 RESID 21 (K): HA 3.890 3.890 4.103 -0.213 RESID 21 (K): CA 57.900 57.900 59.515 -1.615 RESID 21 (K): H 8.594 8.594 7.936 0.658 RESID 22 (R): HA 4.091 4.091 4.151 -0.060 RESID 22 (R): H 8.260 8.260 7.864 0.396 RESID 23 (K): HA 4.150 4.150 4.182 -0.032 RESID 23 (K): H 8.325 8.325 7.720 0.605 RESID 24 (R): HA 4.094 4.094 4.278 -0.184 RESID 24 (R): H 8.222 8.222 7.867 0.355 RESID 25 (Q): HA 4.120 4.120 4.252 -0.132 RESID 25 (Q): H 7.986 7.986 7.878 0.108 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.625 RESID 4 (A): ----- -0.206 ----- -1.790 ----- 0.008 RESID 5 (V): ----- -0.189 ----- -1.462 ----- -0.367 RESID 6 (L): ----- -0.235 ----- ----- ----- 0.496 RESID 7 (K): ----- -0.122 ----- ----- ----- 0.415 RESID 8 (V): ----- -0.259 ----- 0.241 ----- 0.589 RESID 9 (L): ----- -0.258 ----- ----- ----- 0.910 RESID 10 (T): ----- -0.350 ----- -0.534 -0.323 0.439 RESID 11 (T): ----- -0.173 ----- -0.473 -3.189 0.148 RESID 12 (G): ----- ----- ----- -2.030 ----- 0.110 RESID 13 (L): ----- -0.363 ----- 0.315 ----- -0.175 RESID 14 (P): ----- -0.140 ----- -1.005 ----- ----- RESID 15 (A): ----- -0.205 ----- ----- ----- -0.875 RESID 16 (L): ----- 0.120 ----- -1.544 ----- 0.631 RESID 17 (I): ----- -0.090 ----- -1.080 ----- 1.002 RESID 18 (S): ----- -0.190 ----- -6.943 -7.160 0.322 RESID 19 (W): ----- -0.320 ----- -2.687 ----- 0.598 RESID 20 (I): ----- -0.349 ----- -1.230 ----- 0.478 RESID 21 (K): ----- -0.213 ----- -1.615 ----- 0.658 RESID 22 (R): ----- -0.060 ----- ----- ----- 0.396 RESID 23 (K): ----- -0.032 ----- ----- ----- 0.605 RESID 24 (R): ----- -0.184 ----- ----- ----- 0.355 RESID 25 (Q): ----- -0.132 ----- ----- ----- 0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 26 Average Difference: 0.167 +/- 0.140 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: 2.399 ppm Count: 15 Average Difference: 1.687 +/- 1.765 ppm DATA CS_STAT_INFO CB RMS: 4.053 ppm Count: 4 Average Difference: 3.178 +/- 2.904 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 23 Average Difference: -0.350 +/- 0.418 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 3.948 0.094 RESID 2 (I): CA 60.430 60.430 63.088 -2.658 RESID 2 (I): CB 36.140 36.140 38.270 -2.130 RESID 2 (I): H 9.067 9.067 8.632 0.435 RESID 3 (G): H 8.961 8.961 8.488 0.473 RESID 4 (A): HA 4.080 4.080 4.244 -0.164 RESID 4 (A): CA 52.650 52.650 54.425 -1.775 RESID 4 (A): H 7.928 7.928 7.330 0.598 RESID 5 (V): HA 3.579 3.579 3.636 -0.057 RESID 5 (V): CA 63.910 63.910 65.438 -1.528 RESID 5 (V): H 7.493 7.493 7.878 -0.385 RESID 6 (L): HA 4.090 4.090 4.124 -0.034 RESID 6 (L): H 8.260 8.260 7.898 0.362 RESID 7 (K): HA 4.090 4.090 4.154 -0.064 RESID 7 (K): H 8.260 8.260 7.828 0.432 RESID 8 (V): HA 3.699 3.699 4.124 -0.425 RESID 8 (V): CA 64.400 64.400 62.357 2.043 RESID 8 (V): H 8.153 8.153 7.411 0.742 RESID 9 (L): HA 4.157 4.157 4.403 -0.246 RESID 9 (L): H 8.324 8.324 7.155 1.169 RESID 10 (T): HA 4.150 4.150 4.254 -0.104 RESID 10 (T): CA 62.650 62.650 64.143 -1.493 RESID 10 (T): CB 66.900 66.900 69.322 -2.422 RESID 10 (T): H 8.132 8.132 7.947 0.185 RESID 11 (T): HA 4.313 4.313 4.395 -0.082 RESID 11 (T): CA 61.730 61.730 61.974 -0.244 RESID 11 (T): CB 67.410 67.410 69.377 -1.967 RESID 11 (T): H 7.869 7.869 7.867 0.002 RESID 12 (G): CA 43.240 43.240 44.507 -1.267 RESID 12 (G): H 8.188 8.188 8.005 0.183 RESID 13 (L): HA 4.388 4.388 4.828 -0.440 RESID 13 (L): CA 56.760 56.760 56.538 0.222 RESID 13 (L): H 8.321 8.321 8.426 -0.105 RESID 14 (P): HA 4.240 4.240 4.495 -0.255 RESID 14 (P): CA 64.110 64.110 64.671 -0.561 RESID 15 (A): HA 4.189 4.189 4.397 -0.208 RESID 15 (A): H 7.554 7.554 8.408 -0.854 RESID 16 (L): HA 4.235 4.235 4.196 0.039 RESID 16 (L): CA 55.950 55.950 57.918 -1.968 RESID 16 (L): H 8.166 8.166 7.576 0.590 RESID 17 (I): HA 3.728 3.728 3.833 -0.105 RESID 17 (I): CA 62.460 62.460 63.417 -0.957 RESID 17 (I): H 8.611 8.611 7.525 1.086 RESID 18 (S): HA 4.123 4.123 4.276 -0.153 RESID 18 (S): CA 54.950 54.950 62.078 -7.128 RESID 18 (S): CB 55.830 55.830 63.027 -7.197 RESID 18 (S): H 8.395 8.395 8.053 0.342 RESID 19 (W): HA 4.148 4.148 4.451 -0.303 RESID 19 (W): CA 58.820 58.820 61.264 -2.445 RESID 19 (W): H 8.436 8.436 7.741 0.695 RESID 20 (I): HA 3.540 3.540 3.909 -0.369 RESID 20 (I): CA 63.300 63.300 64.414 -1.114 RESID 20 (I): H 8.564 8.564 8.042 0.522 RESID 21 (K): HA 3.890 3.890 4.100 -0.210 RESID 21 (K): CA 57.900 57.900 59.571 -1.671 RESID 21 (K): H 8.594 8.594 7.950 0.644 RESID 22 (R): HA 4.091 4.091 4.152 -0.061 RESID 22 (R): H 8.260 8.260 7.886 0.374 RESID 23 (K): HA 4.150 4.150 4.215 -0.065 RESID 23 (K): H 8.325 8.325 7.739 0.586 RESID 24 (R): HA 4.094 4.094 4.302 -0.208 RESID 24 (R): H 8.222 8.222 7.844 0.378 RESID 25 (Q): HA 4.120 4.120 4.259 -0.139 RESID 25 (Q): H 7.986 7.986 7.889 0.097 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.473 RESID 4 (A): ----- -0.164 ----- -1.775 ----- 0.598 RESID 5 (V): ----- -0.057 ----- -1.528 ----- -0.385 RESID 6 (L): ----- -0.034 ----- ----- ----- 0.362 RESID 7 (K): ----- -0.064 ----- ----- ----- 0.432 RESID 8 (V): ----- -0.425 ----- 2.043 ----- 0.742 RESID 9 (L): ----- -0.246 ----- ----- ----- 1.169 RESID 10 (T): ----- -0.104 ----- -1.493 -2.422 0.185 RESID 11 (T): ----- -0.082 ----- -0.244 -1.967 0.002 RESID 12 (G): ----- ----- ----- -1.267 ----- 0.183 RESID 13 (L): ----- -0.440 ----- 0.222 ----- -0.105 RESID 14 (P): ----- -0.255 ----- -0.561 ----- ----- RESID 15 (A): ----- -0.208 ----- ----- ----- -0.854 RESID 16 (L): ----- 0.039 ----- -1.968 ----- 0.590 RESID 17 (I): ----- -0.105 ----- -0.957 ----- 1.086 RESID 18 (S): ----- -0.153 ----- -7.128 -7.197 0.342 RESID 19 (W): ----- -0.303 ----- -2.445 ----- 0.695 RESID 20 (I): ----- -0.369 ----- -1.114 ----- 0.522 RESID 21 (K): ----- -0.210 ----- -1.671 ----- 0.644 RESID 22 (R): ----- -0.061 ----- ----- ----- 0.374 RESID 23 (K): ----- -0.065 ----- ----- ----- 0.586 RESID 24 (R): ----- -0.208 ----- ----- ----- 0.378 RESID 25 (Q): ----- -0.139 ----- ----- ----- 0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 26 Average Difference: 0.146 +/- 0.147 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: 2.403 ppm Count: 15 Average Difference: 1.503 +/- 1.940 ppm DATA CS_STAT_INFO CB RMS: 4.064 ppm Count: 4 Average Difference: 3.429 +/- 2.519 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 23 Average Difference: -0.372 +/- 0.439 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.025 0.017 RESID 2 (I): CA 60.430 60.430 63.623 -3.193 RESID 2 (I): CB 36.140 36.140 37.817 -1.677 RESID 2 (I): H 9.067 9.067 8.551 0.516 RESID 3 (G): H 8.961 8.961 8.461 0.500 RESID 4 (A): HA 4.080 4.080 4.262 -0.182 RESID 4 (A): CA 52.650 52.650 54.548 -1.898 RESID 4 (A): H 7.928 7.928 7.971 -0.043 RESID 5 (V): HA 3.579 3.579 3.612 -0.033 RESID 5 (V): CA 63.910 63.910 65.944 -2.034 RESID 5 (V): H 7.493 7.493 7.898 -0.405 RESID 6 (L): HA 4.090 4.090 4.054 0.036 RESID 6 (L): H 8.260 8.260 7.941 0.319 RESID 7 (K): HA 4.090 4.090 4.087 0.003 RESID 7 (K): H 8.260 8.260 7.593 0.667 RESID 8 (V): HA 3.699 3.699 4.124 -0.425 RESID 8 (V): CA 64.400 64.400 64.567 -0.167 RESID 8 (V): H 8.153 8.153 7.785 0.368 RESID 9 (L): HA 4.157 4.157 4.485 -0.328 RESID 9 (L): H 8.324 8.324 7.601 0.723 RESID 10 (T): HA 4.150 4.150 4.233 -0.083 RESID 10 (T): CA 62.650 62.650 64.091 -1.441 RESID 10 (T): CB 66.900 66.900 68.959 -2.059 RESID 10 (T): H 8.132 8.132 7.910 0.222 RESID 11 (T): HA 4.313 4.313 4.489 -0.176 RESID 11 (T): CA 61.730 61.730 62.215 -0.485 RESID 11 (T): CB 67.410 67.410 69.799 -2.389 RESID 11 (T): H 7.869 7.869 7.640 0.229 RESID 12 (G): CA 43.240 43.240 44.850 -1.610 RESID 12 (G): H 8.188 8.188 7.704 0.484 RESID 13 (L): HA 4.388 4.388 4.724 -0.336 RESID 13 (L): CA 56.760 56.760 56.885 -0.124 RESID 13 (L): H 8.321 8.321 8.198 0.123 RESID 14 (P): HA 4.240 4.240 4.582 -0.342 RESID 14 (P): CA 64.110 64.110 64.468 -0.358 RESID 15 (A): HA 4.189 4.189 4.337 -0.148 RESID 15 (A): H 7.554 7.554 8.308 -0.754 RESID 16 (L): HA 4.235 4.235 4.117 0.118 RESID 16 (L): CA 55.950 55.950 57.963 -2.013 RESID 16 (L): H 8.166 8.166 7.769 0.397 RESID 17 (I): HA 3.728 3.728 3.820 -0.092 RESID 17 (I): CA 62.460 62.460 63.396 -0.936 RESID 17 (I): H 8.611 8.611 7.511 1.100 RESID 18 (S): HA 4.123 4.123 4.328 -0.205 RESID 18 (S): CA 54.950 54.950 61.563 -6.613 RESID 18 (S): CB 55.830 55.830 62.718 -6.888 RESID 18 (S): H 8.395 8.395 8.133 0.262 RESID 19 (W): HA 4.148 4.148 4.469 -0.321 RESID 19 (W): CA 58.820 58.820 61.492 -2.672 RESID 19 (W): H 8.436 8.436 7.979 0.457 RESID 20 (I): HA 3.540 3.540 3.871 -0.331 RESID 20 (I): CA 63.300 63.300 64.610 -1.310 RESID 20 (I): H 8.564 8.564 8.094 0.470 RESID 21 (K): HA 3.890 3.890 4.081 -0.191 RESID 21 (K): CA 57.900 57.900 59.599 -1.699 RESID 21 (K): H 8.594 8.594 7.953 0.641 RESID 22 (R): HA 4.091 4.091 4.131 -0.040 RESID 22 (R): H 8.260 8.260 7.897 0.363 RESID 23 (K): HA 4.150 4.150 4.178 -0.028 RESID 23 (K): H 8.325 8.325 7.830 0.495 RESID 24 (R): HA 4.094 4.094 4.290 -0.196 RESID 24 (R): H 8.222 8.222 7.742 0.480 RESID 25 (Q): HA 4.120 4.120 4.254 -0.134 RESID 25 (Q): H 7.986 7.986 7.867 0.119 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.500 RESID 4 (A): ----- -0.182 ----- -1.898 ----- -0.043 RESID 5 (V): ----- -0.033 ----- -2.034 ----- -0.405 RESID 6 (L): ----- 0.036 ----- ----- ----- 0.319 RESID 7 (K): ----- 0.003 ----- ----- ----- 0.667 RESID 8 (V): ----- -0.425 ----- -0.167 ----- 0.368 RESID 9 (L): ----- -0.328 ----- ----- ----- 0.723 RESID 10 (T): ----- -0.083 ----- -1.441 -2.059 0.222 RESID 11 (T): ----- -0.176 ----- -0.485 -2.389 0.229 RESID 12 (G): ----- ----- ----- -1.610 ----- 0.484 RESID 13 (L): ----- -0.336 ----- -0.124 ----- 0.123 RESID 14 (P): ----- -0.342 ----- -0.358 ----- ----- RESID 15 (A): ----- -0.148 ----- ----- ----- -0.754 RESID 16 (L): ----- 0.118 ----- -2.013 ----- 0.397 RESID 17 (I): ----- -0.092 ----- -0.936 ----- 1.100 RESID 18 (S): ----- -0.205 ----- -6.613 -6.888 0.262 RESID 19 (W): ----- -0.321 ----- -2.672 ----- 0.457 RESID 20 (I): ----- -0.331 ----- -1.310 ----- 0.470 RESID 21 (K): ----- -0.191 ----- -1.699 ----- 0.641 RESID 22 (R): ----- -0.040 ----- ----- ----- 0.363 RESID 23 (K): ----- -0.028 ----- ----- ----- 0.495 RESID 24 (R): ----- -0.196 ----- ----- ----- 0.480 RESID 25 (Q): ----- -0.134 ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 26 Average Difference: 0.136 +/- 0.152 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: 2.358 ppm Count: 15 Average Difference: 1.770 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 3.880 ppm Count: 4 Average Difference: 3.253 +/- 2.441 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 23 Average Difference: -0.336 +/- 0.376 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.078 -0.036 RESID 2 (I): CA 60.430 60.430 63.755 -3.325 RESID 2 (I): CB 36.140 36.140 37.691 -1.551 RESID 2 (I): H 9.067 9.067 8.465 0.602 RESID 3 (G): H 8.961 8.961 8.442 0.519 RESID 4 (A): HA 4.080 4.080 4.241 -0.161 RESID 4 (A): CA 52.650 52.650 54.565 -1.915 RESID 4 (A): H 7.928 7.928 7.919 0.009 RESID 5 (V): HA 3.579 3.579 3.617 -0.038 RESID 5 (V): CA 63.910 63.910 65.820 -1.910 RESID 5 (V): H 7.493 7.493 7.861 -0.368 RESID 6 (L): HA 4.090 4.090 4.045 0.045 RESID 6 (L): H 8.260 8.260 7.883 0.377 RESID 7 (K): HA 4.090 4.090 4.096 -0.006 RESID 7 (K): H 8.260 8.260 7.666 0.594 RESID 8 (V): HA 3.699 3.699 4.171 -0.472 RESID 8 (V): CA 64.400 64.400 64.195 0.204 RESID 8 (V): H 8.153 8.153 7.734 0.419 RESID 9 (L): HA 4.157 4.157 4.496 -0.339 RESID 9 (L): H 8.324 8.324 7.383 0.941 RESID 10 (T): HA 4.150 4.150 4.274 -0.124 RESID 10 (T): CA 62.650 62.650 63.956 -1.306 RESID 10 (T): CB 66.900 66.900 69.178 -2.278 RESID 10 (T): H 8.132 8.132 7.772 0.360 RESID 11 (T): HA 4.313 4.313 4.473 -0.160 RESID 11 (T): CA 61.730 61.730 62.078 -0.348 RESID 11 (T): CB 67.410 67.410 69.608 -2.197 RESID 11 (T): H 7.869 7.869 7.746 0.123 RESID 12 (G): CA 43.240 43.240 44.751 -1.511 RESID 12 (G): H 8.188 8.188 7.796 0.392 RESID 13 (L): HA 4.388 4.388 4.833 -0.445 RESID 13 (L): CA 56.760 56.760 56.854 -0.094 RESID 13 (L): H 8.321 8.321 8.106 0.215 RESID 14 (P): HA 4.240 4.240 4.579 -0.339 RESID 14 (P): CA 64.110 64.110 64.496 -0.386 RESID 15 (A): HA 4.189 4.189 4.344 -0.155 RESID 15 (A): H 7.554 7.554 8.305 -0.751 RESID 16 (L): HA 4.235 4.235 4.109 0.126 RESID 16 (L): CA 55.950 55.950 57.959 -2.009 RESID 16 (L): H 8.166 8.166 7.757 0.409 RESID 17 (I): HA 3.728 3.728 3.824 -0.096 RESID 17 (I): CA 62.460 62.460 63.409 -0.949 RESID 17 (I): H 8.611 8.611 7.505 1.106 RESID 18 (S): HA 4.123 4.123 4.330 -0.207 RESID 18 (S): CA 54.950 54.950 61.538 -6.588 RESID 18 (S): CB 55.830 55.830 62.736 -6.906 RESID 18 (S): H 8.395 8.395 8.143 0.252 RESID 19 (W): HA 4.148 4.148 4.477 -0.329 RESID 19 (W): CA 58.820 58.820 61.483 -2.663 RESID 19 (W): H 8.436 8.436 7.970 0.466 RESID 20 (I): HA 3.540 3.540 3.875 -0.335 RESID 20 (I): CA 63.300 63.300 64.569 -1.268 RESID 20 (I): H 8.564 8.564 8.051 0.513 RESID 21 (K): HA 3.890 3.890 4.084 -0.194 RESID 21 (K): CA 57.900 57.900 59.571 -1.671 RESID 21 (K): H 8.594 8.594 7.954 0.640 RESID 22 (R): HA 4.091 4.091 4.133 -0.043 RESID 22 (R): H 8.260 8.260 7.888 0.372 RESID 23 (K): HA 4.150 4.150 4.180 -0.030 RESID 23 (K): H 8.325 8.325 7.836 0.489 RESID 24 (R): HA 4.094 4.094 4.294 -0.200 RESID 24 (R): H 8.222 8.222 7.746 0.476 RESID 25 (Q): HA 4.120 4.120 4.255 -0.135 RESID 25 (Q): H 7.986 7.986 7.873 0.113 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.519 RESID 4 (A): ----- -0.161 ----- -1.915 ----- 0.009 RESID 5 (V): ----- -0.038 ----- -1.910 ----- -0.368 RESID 6 (L): ----- 0.045 ----- ----- ----- 0.377 RESID 7 (K): ----- -0.006 ----- ----- ----- 0.594 RESID 8 (V): ----- -0.472 ----- 0.204 ----- 0.419 RESID 9 (L): ----- -0.339 ----- ----- ----- 0.941 RESID 10 (T): ----- -0.124 ----- -1.306 -2.278 0.360 RESID 11 (T): ----- -0.160 ----- -0.348 -2.197 0.123 RESID 12 (G): ----- ----- ----- -1.511 ----- 0.392 RESID 13 (L): ----- -0.445 ----- -0.094 ----- 0.215 RESID 14 (P): ----- -0.339 ----- -0.386 ----- ----- RESID 15 (A): ----- -0.155 ----- ----- ----- -0.751 RESID 16 (L): ----- 0.126 ----- -2.009 ----- 0.409 RESID 17 (I): ----- -0.096 ----- -0.949 ----- 1.106 RESID 18 (S): ----- -0.207 ----- -6.588 -6.906 0.252 RESID 19 (W): ----- -0.329 ----- -2.663 ----- 0.466 RESID 20 (I): ----- -0.335 ----- -1.268 ----- 0.513 RESID 21 (K): ----- -0.194 ----- -1.671 ----- 0.640 RESID 22 (R): ----- -0.043 ----- ----- ----- 0.372 RESID 23 (K): ----- -0.030 ----- ----- ----- 0.489 RESID 24 (R): ----- -0.200 ----- ----- ----- 0.476 RESID 25 (Q): ----- -0.135 ----- ----- ----- 0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 26 Average Difference: 0.145 +/- 0.162 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: 2.345 ppm Count: 15 Average Difference: 1.716 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 3.877 ppm Count: 4 Average Difference: 3.233 +/- 2.470 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 23 Average Difference: -0.360 +/- 0.383 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.035 0.007 RESID 2 (I): CA 60.430 60.430 63.691 -3.261 RESID 2 (I): CB 36.140 36.140 37.673 -1.533 RESID 2 (I): H 9.067 9.067 8.499 0.568 RESID 3 (G): H 8.961 8.961 8.419 0.542 RESID 4 (A): HA 4.080 4.080 4.236 -0.156 RESID 4 (A): CA 52.650 52.650 54.581 -1.931 RESID 4 (A): H 7.928 7.928 8.008 -0.080 RESID 5 (V): HA 3.579 3.579 3.612 -0.033 RESID 5 (V): CA 63.910 63.910 65.844 -1.934 RESID 5 (V): H 7.493 7.493 7.893 -0.400 RESID 6 (L): HA 4.090 4.090 4.042 0.048 RESID 6 (L): H 8.260 8.260 7.876 0.384 RESID 7 (K): HA 4.090 4.090 4.100 -0.010 RESID 7 (K): H 8.260 8.260 7.674 0.586 RESID 8 (V): HA 3.699 3.699 4.183 -0.484 RESID 8 (V): CA 64.400 64.400 64.316 0.084 RESID 8 (V): H 8.153 8.153 7.765 0.388 RESID 9 (L): HA 4.157 4.157 4.480 -0.323 RESID 9 (L): H 8.324 8.324 7.401 0.923 RESID 10 (T): HA 4.150 4.150 4.263 -0.113 RESID 10 (T): CA 62.650 62.650 64.022 -1.372 RESID 10 (T): CB 66.900 66.900 69.187 -2.287 RESID 10 (T): H 8.132 8.132 7.772 0.360 RESID 11 (T): HA 4.313 4.313 4.460 -0.147 RESID 11 (T): CA 61.730 61.730 62.261 -0.531 RESID 11 (T): CB 67.410 67.410 69.554 -2.144 RESID 11 (T): H 7.869 7.869 7.815 0.054 RESID 12 (G): CA 43.240 43.240 44.719 -1.479 RESID 12 (G): H 8.188 8.188 7.762 0.426 RESID 13 (L): HA 4.388 4.388 4.833 -0.445 RESID 13 (L): CA 56.760 56.760 56.882 -0.122 RESID 13 (L): H 8.321 8.321 8.096 0.225 RESID 14 (P): HA 4.240 4.240 4.578 -0.338 RESID 14 (P): CA 64.110 64.110 64.509 -0.399 RESID 15 (A): HA 4.189 4.189 4.342 -0.153 RESID 15 (A): H 7.554 7.554 8.321 -0.767 RESID 16 (L): HA 4.235 4.235 4.114 0.121 RESID 16 (L): CA 55.950 55.950 57.968 -2.018 RESID 16 (L): H 8.166 8.166 7.734 0.432 RESID 17 (I): HA 3.728 3.728 3.819 -0.091 RESID 17 (I): CA 62.460 62.460 63.398 -0.938 RESID 17 (I): H 8.611 8.611 7.505 1.106 RESID 18 (S): HA 4.123 4.123 4.331 -0.208 RESID 18 (S): CA 54.950 54.950 61.549 -6.599 RESID 18 (S): CB 55.830 55.830 62.728 -6.898 RESID 18 (S): H 8.395 8.395 8.156 0.239 RESID 19 (W): HA 4.148 4.148 4.477 -0.329 RESID 19 (W): CA 58.820 58.820 61.480 -2.660 RESID 19 (W): H 8.436 8.436 7.977 0.459 RESID 20 (I): HA 3.540 3.540 3.876 -0.336 RESID 20 (I): CA 63.300 63.300 64.569 -1.269 RESID 20 (I): H 8.564 8.564 8.072 0.492 RESID 21 (K): HA 3.890 3.890 4.083 -0.193 RESID 21 (K): CA 57.900 57.900 59.568 -1.668 RESID 21 (K): H 8.594 8.594 7.950 0.644 RESID 22 (R): HA 4.091 4.091 4.133 -0.042 RESID 22 (R): H 8.260 8.260 7.896 0.364 RESID 23 (K): HA 4.150 4.150 4.179 -0.029 RESID 23 (K): H 8.325 8.325 7.826 0.499 RESID 24 (R): HA 4.094 4.094 4.296 -0.202 RESID 24 (R): H 8.222 8.222 7.749 0.473 RESID 25 (Q): HA 4.120 4.120 4.253 -0.133 RESID 25 (Q): H 7.986 7.986 7.870 0.116 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.542 RESID 4 (A): ----- -0.156 ----- -1.931 ----- -0.080 RESID 5 (V): ----- -0.033 ----- -1.934 ----- -0.400 RESID 6 (L): ----- 0.048 ----- ----- ----- 0.384 RESID 7 (K): ----- -0.010 ----- ----- ----- 0.586 RESID 8 (V): ----- -0.484 ----- 0.084 ----- 0.388 RESID 9 (L): ----- -0.323 ----- ----- ----- 0.923 RESID 10 (T): ----- -0.113 ----- -1.372 -2.287 0.360 RESID 11 (T): ----- -0.147 ----- -0.531 -2.144 0.054 RESID 12 (G): ----- ----- ----- -1.479 ----- 0.426 RESID 13 (L): ----- -0.445 ----- -0.122 ----- 0.225 RESID 14 (P): ----- -0.338 ----- -0.399 ----- ----- RESID 15 (A): ----- -0.153 ----- ----- ----- -0.767 RESID 16 (L): ----- 0.121 ----- -2.018 ----- 0.432 RESID 17 (I): ----- -0.091 ----- -0.938 ----- 1.106 RESID 18 (S): ----- -0.208 ----- -6.599 -6.898 0.239 RESID 19 (W): ----- -0.329 ----- -2.660 ----- 0.459 RESID 20 (I): ----- -0.336 ----- -1.269 ----- 0.492 RESID 21 (K): ----- -0.193 ----- -1.668 ----- 0.644 RESID 22 (R): ----- -0.042 ----- ----- ----- 0.364 RESID 23 (K): ----- -0.029 ----- ----- ----- 0.499 RESID 24 (R): ----- -0.202 ----- ----- ----- 0.473 RESID 25 (Q): ----- -0.133 ----- ----- ----- 0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 26 Average Difference: 0.142 +/- 0.164 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: 2.347 ppm Count: 15 Average Difference: 1.740 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 3.865 ppm Count: 4 Average Difference: 3.215 +/- 2.477 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 23 Average Difference: -0.349 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.067 -0.025 RESID 2 (I): CA 60.430 60.430 63.713 -3.283 RESID 2 (I): CB 36.140 36.140 37.698 -1.558 RESID 2 (I): H 9.067 9.067 8.475 0.592 RESID 3 (G): H 8.961 8.961 8.449 0.512 RESID 4 (A): HA 4.080 4.080 4.248 -0.168 RESID 4 (A): CA 52.650 52.650 54.452 -1.802 RESID 4 (A): H 7.928 7.928 7.364 0.564 RESID 5 (V): HA 3.579 3.579 3.675 -0.096 RESID 5 (V): CA 63.910 63.910 65.520 -1.610 RESID 5 (V): H 7.493 7.493 7.881 -0.388 RESID 6 (L): HA 4.090 4.090 4.104 -0.014 RESID 6 (L): H 8.260 8.260 7.956 0.304 RESID 7 (K): HA 4.090 4.090 4.134 -0.044 RESID 7 (K): H 8.260 8.260 7.817 0.443 RESID 8 (V): HA 3.699 3.699 4.020 -0.321 RESID 8 (V): CA 64.400 64.400 63.172 1.228 RESID 8 (V): H 8.153 8.153 7.468 0.685 RESID 9 (L): HA 4.157 4.157 4.337 -0.180 RESID 9 (L): H 8.324 8.324 7.459 0.865 RESID 10 (T): HA 4.150 4.150 4.377 -0.227 RESID 10 (T): CA 62.650 62.650 62.820 -0.170 RESID 10 (T): CB 66.900 66.900 67.633 -0.733 RESID 10 (T): H 8.132 8.132 7.945 0.187 RESID 11 (T): HA 4.313 4.313 4.532 -0.219 RESID 11 (T): CA 61.730 61.730 62.121 -0.391 RESID 11 (T): CB 67.410 67.410 70.662 -3.252 RESID 11 (T): H 7.869 7.869 7.612 0.257 RESID 12 (G): CA 43.240 43.240 45.045 -1.805 RESID 12 (G): H 8.188 8.188 8.044 0.144 RESID 13 (L): HA 4.388 4.388 4.763 -0.375 RESID 13 (L): CA 56.760 56.760 56.618 0.142 RESID 13 (L): H 8.321 8.321 8.381 -0.060 RESID 14 (P): HA 4.240 4.240 4.475 -0.235 RESID 14 (P): CA 64.110 64.110 64.471 -0.361 RESID 15 (A): HA 4.189 4.189 4.378 -0.189 RESID 15 (A): H 7.554 7.554 8.385 -0.831 RESID 16 (L): HA 4.235 4.235 4.174 0.061 RESID 16 (L): CA 55.950 55.950 57.966 -2.016 RESID 16 (L): H 8.166 8.166 7.504 0.662 RESID 17 (I): HA 3.728 3.728 3.794 -0.066 RESID 17 (I): CA 62.460 62.460 63.090 -0.631 RESID 17 (I): H 8.611 8.611 7.551 1.060 RESID 18 (S): HA 4.123 4.123 4.262 -0.139 RESID 18 (S): CA 54.950 54.950 61.322 -6.372 RESID 18 (S): CB 55.830 55.830 62.873 -7.043 RESID 18 (S): H 8.395 8.395 8.089 0.306 RESID 19 (W): HA 4.148 4.148 4.420 -0.272 RESID 19 (W): CA 58.820 58.820 61.317 -2.497 RESID 19 (W): H 8.436 8.436 7.695 0.741 RESID 20 (I): HA 3.540 3.540 3.915 -0.375 RESID 20 (I): CA 63.300 63.300 64.392 -1.092 RESID 20 (I): H 8.564 8.564 8.071 0.493 RESID 21 (K): HA 3.890 3.890 4.097 -0.207 RESID 21 (K): CA 57.900 57.900 59.517 -1.617 RESID 21 (K): H 8.594 8.594 7.943 0.651 RESID 22 (R): HA 4.091 4.091 4.134 -0.043 RESID 22 (R): H 8.260 8.260 7.882 0.378 RESID 23 (K): HA 4.150 4.150 4.196 -0.046 RESID 23 (K): H 8.325 8.325 7.729 0.596 RESID 24 (R): HA 4.094 4.094 4.315 -0.221 RESID 24 (R): H 8.222 8.222 7.714 0.508 RESID 25 (Q): HA 4.120 4.120 4.260 -0.140 RESID 25 (Q): H 7.986 7.986 7.883 0.103 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.512 RESID 4 (A): ----- -0.168 ----- -1.802 ----- 0.564 RESID 5 (V): ----- -0.096 ----- -1.610 ----- -0.388 RESID 6 (L): ----- -0.014 ----- ----- ----- 0.304 RESID 7 (K): ----- -0.044 ----- ----- ----- 0.443 RESID 8 (V): ----- -0.321 ----- 1.228 ----- 0.685 RESID 9 (L): ----- -0.180 ----- ----- ----- 0.865 RESID 10 (T): ----- -0.227 ----- -0.170 -0.733 0.187 RESID 11 (T): ----- -0.219 ----- -0.391 -3.252 0.257 RESID 12 (G): ----- ----- ----- -1.805 ----- 0.144 RESID 13 (L): ----- -0.375 ----- 0.142 ----- -0.060 RESID 14 (P): ----- -0.235 ----- -0.361 ----- ----- RESID 15 (A): ----- -0.189 ----- ----- ----- -0.831 RESID 16 (L): ----- 0.061 ----- -2.016 ----- 0.662 RESID 17 (I): ----- -0.066 ----- -0.631 ----- 1.060 RESID 18 (S): ----- -0.139 ----- -6.372 -7.043 0.306 RESID 19 (W): ----- -0.272 ----- -2.497 ----- 0.741 RESID 20 (I): ----- -0.375 ----- -1.092 ----- 0.493 RESID 21 (K): ----- -0.207 ----- -1.617 ----- 0.651 RESID 22 (R): ----- -0.043 ----- ----- ----- 0.378 RESID 23 (K): ----- -0.046 ----- ----- ----- 0.596 RESID 24 (R): ----- -0.221 ----- ----- ----- 0.508 RESID 25 (Q): ----- -0.140 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 26 Average Difference: 0.150 +/- 0.132 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: 2.263 ppm Count: 15 Average Difference: 1.485 +/- 1.768 ppm DATA CS_STAT_INFO CB RMS: 3.973 ppm Count: 4 Average Difference: 3.146 +/- 2.801 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 23 Average Difference: -0.381 +/- 0.410 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.011 0.031 RESID 2 (I): CA 60.430 60.430 63.729 -3.299 RESID 2 (I): CB 36.140 36.140 38.075 -1.935 RESID 2 (I): H 9.067 9.067 8.546 0.521 RESID 3 (G): H 8.961 8.961 8.432 0.529 RESID 4 (A): HA 4.080 4.080 4.297 -0.217 RESID 4 (A): CA 52.650 52.650 54.464 -1.814 RESID 4 (A): H 7.928 7.928 7.951 -0.023 RESID 5 (V): HA 3.579 3.579 3.773 -0.194 RESID 5 (V): CA 63.910 63.910 65.356 -1.446 RESID 5 (V): H 7.493 7.493 7.899 -0.406 RESID 6 (L): HA 4.090 4.090 4.329 -0.239 RESID 6 (L): H 8.260 8.260 7.720 0.540 RESID 7 (K): HA 4.090 4.090 4.139 -0.049 RESID 7 (K): H 8.260 8.260 7.721 0.539 RESID 8 (V): HA 3.699 3.699 4.095 -0.396 RESID 8 (V): CA 64.400 64.400 63.984 0.416 RESID 8 (V): H 8.153 8.153 7.663 0.490 RESID 9 (L): HA 4.157 4.157 4.398 -0.241 RESID 9 (L): H 8.324 8.324 7.311 1.013 RESID 10 (T): HA 4.150 4.150 4.476 -0.326 RESID 10 (T): CA 62.650 62.650 62.850 -0.200 RESID 10 (T): CB 66.900 66.900 67.421 -0.521 RESID 10 (T): H 8.132 8.132 7.509 0.623 RESID 11 (T): HA 4.313 4.313 4.453 -0.140 RESID 11 (T): CA 61.730 61.730 62.819 -1.089 RESID 11 (T): CB 67.410 67.410 70.939 -3.529 RESID 11 (T): H 7.869 7.869 7.639 0.230 RESID 12 (G): CA 43.240 43.240 45.120 -1.880 RESID 12 (G): H 8.188 8.188 7.929 0.259 RESID 13 (L): HA 4.388 4.388 4.800 -0.412 RESID 13 (L): CA 56.760 56.760 56.208 0.552 RESID 13 (L): H 8.321 8.321 8.545 -0.224 RESID 14 (P): HA 4.240 4.240 4.410 -0.170 RESID 14 (P): CA 64.110 64.110 64.860 -0.750 RESID 15 (A): HA 4.189 4.189 4.387 -0.198 RESID 15 (A): H 7.554 7.554 8.395 -0.841 RESID 16 (L): HA 4.235 4.235 4.127 0.108 RESID 16 (L): CA 55.950 55.950 57.563 -1.613 RESID 16 (L): H 8.166 8.166 7.503 0.663 RESID 17 (I): HA 3.728 3.728 3.827 -0.099 RESID 17 (I): CA 62.460 62.460 63.412 -0.952 RESID 17 (I): H 8.611 8.611 7.548 1.063 RESID 18 (S): HA 4.123 4.123 4.328 -0.205 RESID 18 (S): CA 54.950 54.950 61.481 -6.531 RESID 18 (S): CB 55.830 55.830 62.791 -6.961 RESID 18 (S): H 8.395 8.395 8.078 0.317 RESID 19 (W): HA 4.148 4.148 4.462 -0.314 RESID 19 (W): CA 58.820 58.820 61.500 -2.680 RESID 19 (W): H 8.436 8.436 7.746 0.690 RESID 20 (I): HA 3.540 3.540 3.893 -0.353 RESID 20 (I): CA 63.300 63.300 64.443 -1.143 RESID 20 (I): H 8.564 8.564 8.088 0.476 RESID 21 (K): HA 3.890 3.890 4.096 -0.206 RESID 21 (K): CA 57.900 57.900 59.510 -1.610 RESID 21 (K): H 8.594 8.594 7.943 0.651 RESID 22 (R): HA 4.091 4.091 4.149 -0.058 RESID 22 (R): H 8.260 8.260 7.870 0.390 RESID 23 (K): HA 4.150 4.150 4.185 -0.035 RESID 23 (K): H 8.325 8.325 7.704 0.621 RESID 24 (R): HA 4.094 4.094 4.300 -0.206 RESID 24 (R): H 8.222 8.222 7.731 0.491 RESID 25 (Q): HA 4.120 4.120 4.259 -0.139 RESID 25 (Q): H 7.986 7.986 7.883 0.103 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.529 RESID 4 (A): ----- -0.217 ----- -1.814 ----- -0.023 RESID 5 (V): ----- -0.194 ----- -1.446 ----- -0.406 RESID 6 (L): ----- -0.239 ----- ----- ----- 0.540 RESID 7 (K): ----- -0.049 ----- ----- ----- 0.539 RESID 8 (V): ----- -0.396 ----- 0.416 ----- 0.490 RESID 9 (L): ----- -0.241 ----- ----- ----- 1.013 RESID 10 (T): ----- -0.326 ----- -0.200 -0.521 0.623 RESID 11 (T): ----- -0.140 ----- -1.089 -3.529 0.230 RESID 12 (G): ----- ----- ----- -1.880 ----- 0.259 RESID 13 (L): ----- -0.412 ----- 0.552 ----- -0.224 RESID 14 (P): ----- -0.170 ----- -0.750 ----- ----- RESID 15 (A): ----- -0.198 ----- ----- ----- -0.841 RESID 16 (L): ----- 0.108 ----- -1.613 ----- 0.663 RESID 17 (I): ----- -0.099 ----- -0.952 ----- 1.063 RESID 18 (S): ----- -0.205 ----- -6.531 -6.961 0.317 RESID 19 (W): ----- -0.314 ----- -2.680 ----- 0.690 RESID 20 (I): ----- -0.353 ----- -1.143 ----- 0.476 RESID 21 (K): ----- -0.206 ----- -1.610 ----- 0.651 RESID 22 (R): ----- -0.058 ----- ----- ----- 0.390 RESID 23 (K): ----- -0.035 ----- ----- ----- 0.621 RESID 24 (R): ----- -0.206 ----- ----- ----- 0.491 RESID 25 (Q): ----- -0.139 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 26 Average Difference: 0.171 +/- 0.144 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: 2.300 ppm Count: 15 Average Difference: 1.603 +/- 1.707 ppm DATA CS_STAT_INFO CB RMS: 4.029 ppm Count: 4 Average Difference: 3.236 +/- 2.771 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 23 Average Difference: -0.379 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.042 4.042 4.090 -0.048 RESID 2 (I): CA 60.430 60.430 63.699 -3.269 RESID 2 (I): CB 36.140 36.140 37.664 -1.524 RESID 2 (I): H 9.067 9.067 8.450 0.617 RESID 3 (G): H 8.961 8.961 8.448 0.513 RESID 4 (A): HA 4.080 4.080 4.259 -0.179 RESID 4 (A): CA 52.650 52.650 54.505 -1.855 RESID 4 (A): H 7.928 7.928 7.870 0.058 RESID 5 (V): HA 3.579 3.579 3.613 -0.034 RESID 5 (V): CA 63.910 63.910 65.866 -1.956 RESID 5 (V): H 7.493 7.493 7.884 -0.391 RESID 6 (L): HA 4.090 4.090 4.070 0.020 RESID 6 (L): H 8.260 8.260 7.896 0.364 RESID 7 (K): HA 4.090 4.090 4.096 -0.006 RESID 7 (K): H 8.260 8.260 7.612 0.648 RESID 8 (V): HA 3.699 3.699 4.224 -0.525 RESID 8 (V): CA 64.400 64.400 64.196 0.204 RESID 8 (V): H 8.153 8.153 7.785 0.368 RESID 9 (L): HA 4.157 4.157 4.477 -0.320 RESID 9 (L): H 8.324 8.324 7.387 0.937 RESID 10 (T): HA 4.150 4.150 4.280 -0.130 RESID 10 (T): CA 62.650 62.650 63.935 -1.285 RESID 10 (T): CB 66.900 66.900 69.190 -2.290 RESID 10 (T): H 8.132 8.132 7.778 0.354 RESID 11 (T): HA 4.313 4.313 4.475 -0.162 RESID 11 (T): CA 61.730 61.730 62.031 -0.301 RESID 11 (T): CB 67.410 67.410 69.623 -2.213 RESID 11 (T): H 7.869 7.869 7.717 0.152 RESID 12 (G): CA 43.240 43.240 44.746 -1.506 RESID 12 (G): H 8.188 8.188 7.758 0.430 RESID 13 (L): HA 4.388 4.388 4.834 -0.446 RESID 13 (L): CA 56.760 56.760 56.847 -0.088 RESID 13 (L): H 8.321 8.321 8.168 0.153 RESID 14 (P): HA 4.240 4.240 4.581 -0.341 RESID 14 (P): CA 64.110 64.110 64.468 -0.358 RESID 15 (A): HA 4.189 4.189 4.344 -0.155 RESID 15 (A): H 7.554 7.554 8.314 -0.760 RESID 16 (L): HA 4.235 4.235 4.114 0.121 RESID 16 (L): CA 55.950 55.950 57.960 -2.010 RESID 16 (L): H 8.166 8.166 7.760 0.406 RESID 17 (I): HA 3.728 3.728 3.820 -0.092 RESID 17 (I): CA 62.460 62.460 63.399 -0.939 RESID 17 (I): H 8.611 8.611 7.509 1.102 RESID 18 (S): HA 4.123 4.123 4.328 -0.205 RESID 18 (S): CA 54.950 54.950 61.547 -6.597 RESID 18 (S): CB 55.830 55.830 62.727 -6.897 RESID 18 (S): H 8.395 8.395 8.151 0.244 RESID 19 (W): HA 4.148 4.148 4.475 -0.327 RESID 19 (W): CA 58.820 58.820 61.469 -2.649 RESID 19 (W): H 8.436 8.436 7.961 0.475 RESID 20 (I): HA 3.540 3.540 3.879 -0.339 RESID 20 (I): CA 63.300 63.300 64.546 -1.246 RESID 20 (I): H 8.564 8.564 8.062 0.502 RESID 21 (K): HA 3.890 3.890 4.082 -0.192 RESID 21 (K): CA 57.900 57.900 59.591 -1.691 RESID 21 (K): H 8.594 8.594 7.966 0.628 RESID 22 (R): HA 4.091 4.091 4.135 -0.044 RESID 22 (R): H 8.260 8.260 7.886 0.374 RESID 23 (K): HA 4.150 4.150 4.182 -0.032 RESID 23 (K): H 8.325 8.325 7.824 0.501 RESID 24 (R): HA 4.094 4.094 4.293 -0.199 RESID 24 (R): H 8.222 8.222 7.747 0.475 RESID 25 (Q): HA 4.120 4.120 4.257 -0.137 RESID 25 (Q): H 7.986 7.986 7.873 0.113 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.513 RESID 4 (A): ----- -0.179 ----- -1.855 ----- 0.058 RESID 5 (V): ----- -0.034 ----- -1.956 ----- -0.391 RESID 6 (L): ----- 0.020 ----- ----- ----- 0.364 RESID 7 (K): ----- -0.006 ----- ----- ----- 0.648 RESID 8 (V): ----- -0.525 ----- 0.204 ----- 0.368 RESID 9 (L): ----- -0.320 ----- ----- ----- 0.937 RESID 10 (T): ----- -0.130 ----- -1.285 -2.290 0.354 RESID 11 (T): ----- -0.162 ----- -0.301 -2.213 0.152 RESID 12 (G): ----- ----- ----- -1.506 ----- 0.430 RESID 13 (L): ----- -0.446 ----- -0.088 ----- 0.153 RESID 14 (P): ----- -0.341 ----- -0.358 ----- ----- RESID 15 (A): ----- -0.155 ----- ----- ----- -0.760 RESID 16 (L): ----- 0.121 ----- -2.010 ----- 0.406 RESID 17 (I): ----- -0.092 ----- -0.939 ----- 1.102 RESID 18 (S): ----- -0.205 ----- -6.597 -6.897 0.244 RESID 19 (W): ----- -0.327 ----- -2.649 ----- 0.475 RESID 20 (I): ----- -0.339 ----- -1.246 ----- 0.502 RESID 21 (K): ----- -0.192 ----- -1.691 ----- 0.628 RESID 22 (R): ----- -0.044 ----- ----- ----- 0.374 RESID 23 (K): ----- -0.032 ----- ----- ----- 0.501 RESID 24 (R): ----- -0.199 ----- ----- ----- 0.475 RESID 25 (Q): ----- -0.137 ----- ----- ----- 0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 26 Average Difference: 0.150 +/- 0.164 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: 2.338 ppm Count: 15 Average Difference: 1.703 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 3.874 ppm Count: 4 Average Difference: 3.231 +/- 2.468 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 23 Average Difference: -0.359 +/- 0.386 ppm