For BMRB entry 25270: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.180 0.246 RESID 2 (K): CA 56.100 56.100 58.069 -1.969 RESID 2 (K): CB 33.300 33.300 32.512 0.788 RESID 3 (F): N 120.310 120.310 112.237 8.073 RESID 3 (F): HA 4.541 4.541 4.120 0.421 RESID 3 (F): CA 59.200 59.200 59.944 -0.744 RESID 3 (F): CB 39.500 39.500 36.487 3.013 RESID 3 (F): H 8.514 8.514 7.609 0.905 RESID 4 (Y): N 118.370 118.370 120.080 -1.710 RESID 4 (Y): HA 4.463 4.463 4.518 -0.055 RESID 4 (Y): CA 59.000 59.000 60.709 -1.709 RESID 4 (Y): CB 38.000 38.000 37.393 0.607 RESID 4 (Y): H 7.919 7.919 8.194 -0.275 RESID 5 (T): N 115.210 115.210 116.569 -1.359 RESID 5 (T): HA 4.097 4.097 3.867 0.230 RESID 5 (T): CA 64.420 64.420 66.779 -2.359 RESID 5 (T): CB 69.000 69.000 68.266 0.734 RESID 5 (T): H 7.791 7.791 8.225 -0.434 RESID 6 (I): N 121.450 121.450 120.997 0.453 RESID 6 (I): HA 3.941 3.941 3.750 0.191 RESID 6 (I): CA 63.700 63.700 64.057 -0.357 RESID 6 (I): CB 37.800 37.800 37.516 0.284 RESID 6 (I): H 8.075 8.075 7.605 0.470 RESID 7 (K): N 120.790 120.790 120.524 0.266 RESID 7 (K): HA 4.137 4.137 3.937 0.200 RESID 7 (K): CA 59.000 59.000 59.686 -0.686 RESID 7 (K): CB 32.500 32.500 32.318 0.182 RESID 7 (K): H 7.960 7.960 7.287 0.673 RESID 8 (L): N 120.300 120.300 119.642 0.658 RESID 8 (L): HA 4.260 4.260 3.889 0.371 RESID 8 (L): CA 58.000 58.000 57.589 0.411 RESID 8 (L): CB 41.900 41.900 41.296 0.604 RESID 8 (L): H 8.230 8.230 7.832 0.398 RESID 9 (A): N 121.240 121.240 121.519 -0.279 RESID 9 (A): HA 4.055 4.055 3.847 0.208 RESID 9 (A): CA 55.900 55.900 55.491 0.409 RESID 9 (A): CB 18.200 18.200 18.005 0.195 RESID 9 (A): H 8.453 8.453 7.966 0.487 RESID 10 (K): N 117.500 117.500 119.134 -1.634 RESID 10 (K): HA 4.122 4.122 3.992 0.130 RESID 10 (K): CA 59.600 59.600 59.150 0.450 RESID 10 (K): CB 32.300 32.300 32.425 -0.125 RESID 10 (K): H 8.250 8.250 7.707 0.543 RESID 11 (F): N 121.010 121.010 121.038 -0.028 RESID 11 (F): HA 4.521 4.521 4.114 0.407 RESID 11 (F): CA 60.600 60.600 61.182 -0.582 RESID 11 (F): CB 39.500 39.500 39.069 0.430 RESID 11 (F): H 8.190 8.190 8.071 0.119 RESID 12 (L): N 118.470 118.470 118.352 0.118 RESID 12 (L): HA 3.994 3.994 3.795 0.199 RESID 12 (L): CA 57.700 57.700 57.692 0.008 RESID 12 (L): CB 41.700 41.700 41.446 0.255 RESID 12 (L): H 8.697 8.697 8.977 -0.280 RESID 13 (G): N 106.150 106.150 105.347 0.803 RESID 13 (G): CA 47.600 47.600 46.955 0.645 RESID 13 (G): H 8.686 8.686 8.534 0.152 RESID 14 (G): N 108.600 108.600 109.871 -1.271 RESID 14 (G): CA 47.100 47.100 45.739 1.361 RESID 14 (G): H 8.050 8.050 7.547 0.503 RESID 15 (I): N 122.400 122.400 123.163 -0.763 RESID 15 (I): HA 3.813 3.813 3.645 0.168 RESID 15 (I): CA 64.500 64.500 64.545 -0.045 RESID 15 (I): CB 37.400 37.400 37.956 -0.556 RESID 15 (I): H 7.764 7.764 7.525 0.239 RESID 16 (V): N 119.610 119.610 119.892 -0.282 RESID 16 (V): HA 3.625 3.625 3.618 0.007 RESID 16 (V): CA 67.300 67.300 66.356 0.944 RESID 16 (V): CB 31.300 31.300 31.900 -0.600 RESID 16 (V): H 8.133 8.133 8.674 -0.541 RESID 17 (R): N 118.380 118.380 119.621 -1.241 RESID 17 (R): HA 3.982 3.982 4.037 -0.055 RESID 17 (R): CA 60.100 60.100 58.384 1.716 RESID 17 (R): CB 30.100 30.100 29.288 0.812 RESID 17 (R): H 8.324 8.324 7.870 0.454 RESID 18 (A): N 121.190 121.190 122.333 -1.143 RESID 18 (A): HA 4.256 4.256 4.017 0.239 RESID 18 (A): CA 54.700 54.700 54.937 -0.237 RESID 18 (A): CB 18.100 18.100 18.018 0.082 RESID 18 (A): H 7.914 7.914 7.478 0.436 RESID 19 (M): N 117.090 117.090 118.026 -0.936 RESID 19 (M): HA 4.221 4.221 4.022 0.199 RESID 19 (M): CA 58.700 58.700 59.374 -0.674 RESID 19 (M): CB 33.500 33.500 32.587 0.913 RESID 19 (M): H 8.239 8.239 8.102 0.137 RESID 20 (L): N 117.790 117.790 118.563 -0.773 RESID 20 (L): HA 4.296 4.296 4.065 0.231 RESID 20 (L): CA 56.900 56.900 57.134 -0.234 RESID 20 (L): CB 41.800 41.800 41.616 0.184 RESID 20 (L): H 8.238 8.238 7.601 0.637 RESID 21 (G): N 105.850 105.850 106.933 -1.083 RESID 21 (G): CA 46.300 46.300 46.701 -0.401 RESID 21 (G): H 8.036 8.036 8.583 -0.547 RESID 22 (S): N 115.100 115.100 116.516 -1.416 RESID 22 (S): HA 4.447 4.447 4.257 0.190 RESID 22 (S): CA 59.700 59.700 60.283 -0.583 RESID 22 (S): CB 63.700 63.700 63.714 -0.014 RESID 22 (S): H 7.868 7.868 7.741 0.127 RESID 23 (F): N 119.750 119.750 121.908 -2.158 RESID 23 (F): HA 4.656 4.656 4.543 0.113 RESID 23 (F): CA 58.100 58.100 57.606 0.494 RESID 23 (F): CB 39.500 39.500 40.193 -0.693 RESID 23 (F): H 7.855 7.855 7.470 0.385 RESID 24 (R): N 120.690 120.690 127.286 -6.596 RESID 24 (R): HA 4.430 4.430 4.470 -0.040 RESID 24 (R): CA 56.100 56.100 55.044 1.056 RESID 24 (R): CB 31.200 31.200 31.292 -0.092 RESID 24 (R): H 7.903 7.903 8.094 -0.191 RESID 25 (K): N 123.030 123.030 121.258 1.772 RESID 25 (K): HA 4.446 4.446 4.229 0.217 RESID 25 (K): CA 56.100 56.100 58.243 -2.143 RESID 25 (K): CB 33.300 33.300 33.138 0.162 RESID 25 (K): H 8.368 8.368 8.524 -0.156 N HA C CA CB H RESID 3 (F): 8.073 0.421 ----- -0.744 3.013 0.905 RESID 4 (Y): -1.710 -0.055 ----- -1.709 0.607 -0.275 RESID 5 (T): -1.359 0.230 ----- -2.359 0.734 -0.434 RESID 6 (I): 0.453 0.191 ----- -0.357 0.284 0.470 RESID 7 (K): 0.266 0.200 ----- -0.686 0.182 0.673 RESID 8 (L): 0.658 0.371 ----- 0.411 0.604 0.398 RESID 9 (A): -0.279 0.208 ----- 0.409 0.195 0.487 RESID 10 (K): -1.634 0.130 ----- 0.450 -0.125 0.543 RESID 11 (F): -0.028 0.407 ----- -0.582 0.430 0.119 RESID 12 (L): 0.118 0.199 ----- 0.008 0.255 -0.280 RESID 13 (G): 0.803 ----- ----- 0.645 ----- 0.152 RESID 14 (G): -1.271 ----- ----- 1.361 ----- 0.503 RESID 15 (I): -0.763 0.168 ----- -0.045 -0.556 0.239 RESID 16 (V): -0.282 0.007 ----- 0.944 -0.600 -0.541 RESID 17 (R): -1.241 -0.055 ----- 1.716 0.812 0.454 RESID 18 (A): -1.143 0.239 ----- -0.237 0.082 0.436 RESID 19 (M): -0.936 0.199 ----- -0.674 0.913 0.137 RESID 20 (L): -0.773 0.231 ----- -0.234 0.184 0.637 RESID 21 (G): -1.083 ----- ----- -0.401 ----- -0.547 RESID 22 (S): -1.416 0.190 ----- -0.583 -0.014 0.127 RESID 23 (F): -2.158 0.113 ----- 0.494 -0.693 0.385 RESID 24 (R): -6.596 -0.040 ----- 1.056 -0.092 -0.191 RESID 25 (K): 1.772 0.217 ----- -2.143 0.162 -0.156 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 23 Average Difference: 0.458 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: -0.179 +/- 0.136 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: 1.071 ppm Count: 24 Average Difference: 0.218 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 21 Average Difference: -0.341 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 23 Average Difference: -0.184 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.167 0.259 RESID 2 (K): CA 56.100 56.100 58.794 -2.693 RESID 2 (K): CB 33.300 33.300 33.053 0.247 RESID 3 (F): N 120.310 120.310 113.980 6.330 RESID 3 (F): HA 4.541 4.541 4.438 0.103 RESID 3 (F): CA 59.200 59.200 59.123 0.077 RESID 3 (F): CB 39.500 39.500 39.677 -0.177 RESID 3 (F): H 8.514 8.514 7.869 0.645 RESID 4 (Y): N 118.370 118.370 118.120 0.250 RESID 4 (Y): HA 4.463 4.463 4.426 0.037 RESID 4 (Y): CA 59.000 59.000 60.486 -1.486 RESID 4 (Y): CB 38.000 38.000 36.638 1.362 RESID 4 (Y): H 7.919 7.919 8.469 -0.550 RESID 5 (T): N 115.210 115.210 116.192 -0.982 RESID 5 (T): HA 4.097 4.097 3.766 0.331 RESID 5 (T): CA 64.420 64.420 66.322 -1.902 RESID 5 (T): CB 69.000 69.000 67.684 1.316 RESID 5 (T): H 7.791 7.791 7.578 0.213 RESID 6 (I): N 121.450 121.450 121.590 -0.140 RESID 6 (I): HA 3.941 3.941 3.639 0.302 RESID 6 (I): CA 63.700 63.700 64.028 -0.328 RESID 6 (I): CB 37.800 37.800 37.284 0.516 RESID 6 (I): H 8.075 8.075 7.097 0.978 RESID 7 (K): N 120.790 120.790 120.406 0.384 RESID 7 (K): HA 4.137 4.137 3.867 0.270 RESID 7 (K): CA 59.000 59.000 59.770 -0.770 RESID 7 (K): CB 32.500 32.500 32.307 0.193 RESID 7 (K): H 7.960 7.960 7.168 0.792 RESID 8 (L): N 120.300 120.300 119.851 0.449 RESID 8 (L): HA 4.260 4.260 4.103 0.157 RESID 8 (L): CA 58.000 58.000 57.656 0.345 RESID 8 (L): CB 41.900 41.900 41.722 0.178 RESID 8 (L): H 8.230 8.230 8.007 0.223 RESID 9 (A): N 121.240 121.240 121.982 -0.742 RESID 9 (A): HA 4.055 4.055 3.865 0.190 RESID 9 (A): CA 55.900 55.900 55.515 0.385 RESID 9 (A): CB 18.200 18.200 17.988 0.212 RESID 9 (A): H 8.453 8.453 8.518 -0.065 RESID 10 (K): N 117.500 117.500 119.080 -1.580 RESID 10 (K): HA 4.122 4.122 3.978 0.144 RESID 10 (K): CA 59.600 59.600 59.219 0.381 RESID 10 (K): CB 32.300 32.300 32.387 -0.087 RESID 10 (K): H 8.250 8.250 7.749 0.501 RESID 11 (F): N 121.010 121.010 120.976 0.034 RESID 11 (F): HA 4.521 4.521 4.140 0.381 RESID 11 (F): CA 60.600 60.600 61.082 -0.482 RESID 11 (F): CB 39.500 39.500 39.078 0.422 RESID 11 (F): H 8.190 8.190 7.744 0.446 RESID 12 (L): N 118.470 118.470 118.610 -0.140 RESID 12 (L): HA 3.994 3.994 3.795 0.199 RESID 12 (L): CA 57.700 57.700 57.715 -0.015 RESID 12 (L): CB 41.700 41.700 41.492 0.208 RESID 12 (L): H 8.697 8.697 8.928 -0.231 RESID 13 (G): N 106.150 106.150 105.761 0.389 RESID 13 (G): CA 47.600 47.600 47.106 0.494 RESID 13 (G): H 8.686 8.686 8.679 0.007 RESID 14 (G): N 108.600 108.600 109.996 -1.396 RESID 14 (G): CA 47.100 47.100 45.894 1.206 RESID 14 (G): H 8.050 8.050 7.612 0.438 RESID 15 (I): N 122.400 122.400 123.098 -0.698 RESID 15 (I): HA 3.813 3.813 3.636 0.177 RESID 15 (I): CA 64.500 64.500 64.537 -0.037 RESID 15 (I): CB 37.400 37.400 37.979 -0.579 RESID 15 (I): H 7.764 7.764 7.438 0.326 RESID 16 (V): N 119.610 119.610 119.929 -0.319 RESID 16 (V): HA 3.625 3.625 3.607 0.018 RESID 16 (V): CA 67.300 67.300 66.373 0.927 RESID 16 (V): CB 31.300 31.300 31.866 -0.566 RESID 16 (V): H 8.133 8.133 8.748 -0.615 RESID 17 (R): N 118.380 118.380 119.513 -1.133 RESID 17 (R): HA 3.982 3.982 4.033 -0.051 RESID 17 (R): CA 60.100 60.100 58.473 1.627 RESID 17 (R): CB 30.100 30.100 29.442 0.658 RESID 17 (R): H 8.324 8.324 7.714 0.610 RESID 18 (A): N 121.190 121.190 122.499 -1.309 RESID 18 (A): HA 4.256 4.256 4.026 0.230 RESID 18 (A): CA 54.700 54.700 54.963 -0.263 RESID 18 (A): CB 18.100 18.100 18.046 0.054 RESID 18 (A): H 7.914 7.914 7.468 0.446 RESID 19 (M): N 117.090 117.090 118.145 -1.055 RESID 19 (M): HA 4.221 4.221 4.020 0.201 RESID 19 (M): CA 58.700 58.700 59.386 -0.686 RESID 19 (M): CB 33.500 33.500 32.593 0.907 RESID 19 (M): H 8.239 8.239 8.328 -0.089 RESID 20 (L): N 117.790 117.790 118.651 -0.861 RESID 20 (L): HA 4.296 4.296 3.985 0.311 RESID 20 (L): CA 56.900 56.900 57.574 -0.674 RESID 20 (L): CB 41.800 41.800 41.473 0.327 RESID 20 (L): H 8.238 8.238 7.653 0.585 RESID 21 (G): N 105.850 105.850 105.921 -0.071 RESID 21 (G): CA 46.300 46.300 46.918 -0.618 RESID 21 (G): H 8.036 8.036 8.401 -0.365 RESID 22 (S): N 115.100 115.100 115.463 -0.363 RESID 22 (S): HA 4.447 4.447 4.287 0.160 RESID 22 (S): CA 59.700 59.700 60.397 -0.697 RESID 22 (S): CB 63.700 63.700 63.434 0.266 RESID 22 (S): H 7.868 7.868 7.802 0.066 RESID 23 (F): N 119.750 119.750 121.544 -1.794 RESID 23 (F): HA 4.656 4.656 4.258 0.398 RESID 23 (F): CA 58.100 58.100 60.462 -2.362 RESID 23 (F): CB 39.500 39.500 39.719 -0.220 RESID 23 (F): H 7.855 7.855 7.661 0.194 RESID 24 (R): N 120.690 120.690 119.078 1.612 RESID 24 (R): HA 4.430 4.430 4.540 -0.110 RESID 24 (R): CA 56.100 56.100 55.194 0.906 RESID 24 (R): CB 31.200 31.200 31.544 -0.344 RESID 24 (R): H 7.903 7.903 7.600 0.303 RESID 25 (K): N 123.030 123.030 120.817 2.213 RESID 25 (K): HA 4.446 4.446 4.082 0.364 RESID 25 (K): CA 56.100 56.100 57.896 -1.796 RESID 25 (K): CB 33.300 33.300 32.249 1.051 RESID 25 (K): H 8.368 8.368 8.608 -0.240 N HA C CA CB H RESID 3 (F): 6.330 0.103 ----- 0.077 -0.177 0.645 RESID 4 (Y): 0.250 0.037 ----- -1.486 1.362 -0.550 RESID 5 (T): -0.982 0.331 ----- -1.902 1.316 0.213 RESID 6 (I): -0.140 0.302 ----- -0.328 0.516 0.978 RESID 7 (K): 0.384 0.270 ----- -0.770 0.193 0.792 RESID 8 (L): 0.449 0.157 ----- 0.345 0.178 0.223 RESID 9 (A): -0.742 0.190 ----- 0.385 0.212 -0.065 RESID 10 (K): -1.580 0.144 ----- 0.381 -0.087 0.501 RESID 11 (F): 0.034 0.381 ----- -0.482 0.422 0.446 RESID 12 (L): -0.140 0.199 ----- -0.015 0.208 -0.231 RESID 13 (G): 0.389 ----- ----- 0.494 ----- 0.007 RESID 14 (G): -1.396 ----- ----- 1.206 ----- 0.438 RESID 15 (I): -0.698 0.177 ----- -0.037 -0.579 0.326 RESID 16 (V): -0.319 0.018 ----- 0.927 -0.566 -0.615 RESID 17 (R): -1.133 -0.051 ----- 1.627 0.658 0.610 RESID 18 (A): -1.309 0.230 ----- -0.263 0.054 0.446 RESID 19 (M): -1.055 0.201 ----- -0.686 0.907 -0.089 RESID 20 (L): -0.861 0.311 ----- -0.674 0.327 0.585 RESID 21 (G): -0.071 ----- ----- -0.618 ----- -0.365 RESID 22 (S): -0.363 0.160 ----- -0.697 0.266 0.066 RESID 23 (F): -1.794 0.398 ----- -2.362 -0.220 0.194 RESID 24 (R): 1.612 -0.110 ----- 0.906 -0.344 0.303 RESID 25 (K): 2.213 0.364 ----- -1.796 1.051 -0.240 DATA CS_STAT_INFO N RMS: 1.654 ppm Count: 23 Average Difference: 0.040 +/- 1.691 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 25 Average Difference: -0.198 +/- 0.139 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: 1.139 ppm Count: 24 Average Difference: 0.353 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.604 ppm Count: 21 Average Difference: -0.283 +/- 0.546 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 23 Average Difference: -0.201 +/- 0.421 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.281 0.145 RESID 2 (K): CA 56.100 56.100 56.117 -0.018 RESID 2 (K): CB 33.300 33.300 33.213 0.087 RESID 3 (F): N 120.310 120.310 121.554 -1.244 RESID 3 (F): HA 4.541 4.541 4.220 0.321 RESID 3 (F): CA 59.200 59.200 60.814 -1.614 RESID 3 (F): CB 39.500 39.500 38.596 0.904 RESID 3 (F): H 8.514 8.514 8.801 -0.287 RESID 4 (Y): N 118.370 118.370 120.039 -1.669 RESID 4 (Y): HA 4.463 4.463 4.163 0.300 RESID 4 (Y): CA 59.000 59.000 61.904 -2.904 RESID 4 (Y): CB 38.000 38.000 38.180 -0.180 RESID 4 (Y): H 7.919 7.919 8.449 -0.530 RESID 5 (T): N 115.210 115.210 116.725 -1.515 RESID 5 (T): HA 4.097 4.097 3.805 0.292 RESID 5 (T): CA 64.420 64.420 66.830 -2.410 RESID 5 (T): CB 69.000 69.000 68.348 0.652 RESID 5 (T): H 7.791 7.791 7.732 0.059 RESID 6 (I): N 121.450 121.450 121.717 -0.267 RESID 6 (I): HA 3.941 3.941 3.696 0.245 RESID 6 (I): CA 63.700 63.700 65.013 -1.313 RESID 6 (I): CB 37.800 37.800 37.630 0.170 RESID 6 (I): H 8.075 8.075 7.496 0.579 RESID 7 (K): N 120.790 120.790 120.713 0.077 RESID 7 (K): HA 4.137 4.137 3.988 0.149 RESID 7 (K): CA 59.000 59.000 59.859 -0.859 RESID 7 (K): CB 32.500 32.500 32.480 0.020 RESID 7 (K): H 7.960 7.960 8.019 -0.059 RESID 8 (L): N 120.300 120.300 119.783 0.517 RESID 8 (L): HA 4.260 4.260 3.972 0.288 RESID 8 (L): CA 58.000 58.000 57.558 0.442 RESID 8 (L): CB 41.900 41.900 41.355 0.545 RESID 8 (L): H 8.230 8.230 8.064 0.166 RESID 9 (A): N 121.240 121.240 121.584 -0.344 RESID 9 (A): HA 4.055 4.055 3.856 0.199 RESID 9 (A): CA 55.900 55.900 55.486 0.414 RESID 9 (A): CB 18.200 18.200 17.894 0.306 RESID 9 (A): H 8.453 8.453 8.296 0.157 RESID 10 (K): N 117.500 117.500 119.115 -1.615 RESID 10 (K): HA 4.122 4.122 4.040 0.082 RESID 10 (K): CA 59.600 59.600 59.132 0.468 RESID 10 (K): CB 32.300 32.300 32.536 -0.236 RESID 10 (K): H 8.250 8.250 7.757 0.493 RESID 11 (F): N 121.010 121.010 120.481 0.529 RESID 11 (F): HA 4.521 4.521 4.133 0.388 RESID 11 (F): CA 60.600 60.600 61.203 -0.603 RESID 11 (F): CB 39.500 39.500 39.113 0.387 RESID 11 (F): H 8.190 8.190 7.913 0.277 RESID 12 (L): N 118.470 118.470 118.245 0.225 RESID 12 (L): HA 3.994 3.994 3.825 0.169 RESID 12 (L): CA 57.700 57.700 57.581 0.119 RESID 12 (L): CB 41.700 41.700 41.385 0.316 RESID 12 (L): H 8.697 8.697 8.935 -0.238 RESID 13 (G): N 106.150 106.150 105.494 0.656 RESID 13 (G): CA 47.600 47.600 47.048 0.552 RESID 13 (G): H 8.686 8.686 8.613 0.073 RESID 14 (G): N 108.600 108.600 109.341 -0.741 RESID 14 (G): CA 47.100 47.100 45.527 1.573 RESID 14 (G): H 8.050 8.050 7.390 0.660 RESID 15 (I): N 122.400 122.400 122.373 0.027 RESID 15 (I): HA 3.813 3.813 3.645 0.168 RESID 15 (I): CA 64.500 64.500 64.457 0.043 RESID 15 (I): CB 37.400 37.400 37.880 -0.479 RESID 15 (I): H 7.764 7.764 7.450 0.314 RESID 16 (V): N 119.610 119.610 120.826 -1.216 RESID 16 (V): HA 3.625 3.625 3.676 -0.051 RESID 16 (V): CA 67.300 67.300 66.309 0.991 RESID 16 (V): CB 31.300 31.300 31.446 -0.146 RESID 16 (V): H 8.133 8.133 8.625 -0.492 RESID 17 (R): N 118.380 118.380 119.317 -0.937 RESID 17 (R): HA 3.982 3.982 4.055 -0.073 RESID 17 (R): CA 60.100 60.100 58.619 1.481 RESID 17 (R): CB 30.100 30.100 29.459 0.641 RESID 17 (R): H 8.324 8.324 8.154 0.170 RESID 18 (A): N 121.190 121.190 122.592 -1.402 RESID 18 (A): HA 4.256 4.256 3.999 0.257 RESID 18 (A): CA 54.700 54.700 55.005 -0.305 RESID 18 (A): CB 18.100 18.100 18.206 -0.106 RESID 18 (A): H 7.914 7.914 7.434 0.480 RESID 19 (M): N 117.090 117.090 118.177 -1.087 RESID 19 (M): HA 4.221 4.221 3.999 0.222 RESID 19 (M): CA 58.700 58.700 59.269 -0.569 RESID 19 (M): CB 33.500 33.500 32.573 0.927 RESID 19 (M): H 8.239 8.239 8.070 0.169 RESID 20 (L): N 117.790 117.790 118.390 -0.600 RESID 20 (L): HA 4.296 4.296 4.064 0.232 RESID 20 (L): CA 56.900 56.900 57.296 -0.396 RESID 20 (L): CB 41.800 41.800 41.513 0.287 RESID 20 (L): H 8.238 8.238 7.542 0.696 RESID 21 (G): N 105.850 105.850 107.161 -1.311 RESID 21 (G): CA 46.300 46.300 46.926 -0.626 RESID 21 (G): H 8.036 8.036 8.584 -0.548 RESID 22 (S): N 115.100 115.100 115.737 -0.637 RESID 22 (S): HA 4.447 4.447 4.425 0.022 RESID 22 (S): CA 59.700 59.700 59.258 0.442 RESID 22 (S): CB 63.700 63.700 63.613 0.087 RESID 22 (S): H 7.868 7.868 7.953 -0.085 RESID 23 (F): N 119.750 119.750 124.556 -4.806 RESID 23 (F): HA 4.656 4.656 4.445 0.211 RESID 23 (F): CA 58.100 58.100 56.202 1.898 RESID 23 (F): CB 39.500 39.500 38.191 1.309 RESID 23 (F): H 7.855 7.855 7.595 0.260 RESID 24 (R): N 120.690 120.690 120.917 -0.227 RESID 24 (R): HA 4.430 4.430 4.089 0.341 RESID 24 (R): CA 56.100 56.100 55.882 0.218 RESID 24 (R): CB 31.200 31.200 30.306 0.894 RESID 24 (R): H 7.903 7.903 7.810 0.093 RESID 25 (K): N 123.030 123.030 121.193 1.837 RESID 25 (K): HA 4.446 4.446 4.063 0.383 RESID 25 (K): CA 56.100 56.100 56.146 -0.046 RESID 25 (K): CB 33.300 33.300 32.332 0.968 RESID 25 (K): H 8.368 8.368 8.198 0.170 N HA C CA CB H RESID 3 (F): -1.244 0.321 ----- -1.614 0.904 -0.287 RESID 4 (Y): -1.669 0.300 ----- -2.904 -0.180 -0.530 RESID 5 (T): -1.515 0.292 ----- -2.410 0.652 0.059 RESID 6 (I): -0.267 0.245 ----- -1.313 0.170 0.579 RESID 7 (K): 0.077 0.149 ----- -0.859 0.020 -0.059 RESID 8 (L): 0.517 0.288 ----- 0.442 0.545 0.166 RESID 9 (A): -0.344 0.199 ----- 0.414 0.306 0.157 RESID 10 (K): -1.615 0.082 ----- 0.468 -0.236 0.493 RESID 11 (F): 0.529 0.388 ----- -0.603 0.387 0.277 RESID 12 (L): 0.225 0.169 ----- 0.119 0.316 -0.238 RESID 13 (G): 0.656 ----- ----- 0.552 ----- 0.073 RESID 14 (G): -0.741 ----- ----- 1.573 ----- 0.660 RESID 15 (I): 0.027 0.168 ----- 0.043 -0.479 0.314 RESID 16 (V): -1.216 -0.051 ----- 0.991 -0.146 -0.492 RESID 17 (R): -0.937 -0.073 ----- 1.481 0.641 0.170 RESID 18 (A): -1.402 0.257 ----- -0.305 -0.106 0.480 RESID 19 (M): -1.087 0.222 ----- -0.569 0.927 0.169 RESID 20 (L): -0.600 0.232 ----- -0.396 0.287 0.696 RESID 21 (G): -1.311 ----- ----- -0.626 ----- -0.548 RESID 22 (S): -0.637 0.022 ----- 0.442 0.087 -0.085 RESID 23 (F): -4.806 0.211 ----- 1.898 1.309 0.260 RESID 24 (R): -0.227 0.341 ----- 0.218 0.894 0.093 RESID 25 (K): 1.837 0.383 ----- -0.046 0.968 0.170 DATA CS_STAT_INFO N RMS: 1.407 ppm Count: 23 Average Difference: 0.685 +/- 1.257 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 25 Average Difference: -0.192 +/- 0.135 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: 1.137 ppm Count: 24 Average Difference: 0.126 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 21 Average Difference: -0.350 +/- 0.475 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 23 Average Difference: -0.112 +/- 0.358 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 3.751 0.675 RESID 2 (K): CA 56.100 56.100 56.750 -0.650 RESID 2 (K): CB 33.300 33.300 32.422 0.878 RESID 3 (F): N 120.310 120.310 119.808 0.502 RESID 3 (F): HA 4.541 4.541 4.297 0.244 RESID 3 (F): CA 59.200 59.200 60.747 -1.547 RESID 3 (F): CB 39.500 39.500 38.858 0.641 RESID 3 (F): H 8.514 8.514 8.566 -0.052 RESID 4 (Y): N 118.370 118.370 117.953 0.417 RESID 4 (Y): HA 4.463 4.463 4.196 0.267 RESID 4 (Y): CA 59.000 59.000 60.073 -1.073 RESID 4 (Y): CB 38.000 38.000 36.939 1.061 RESID 4 (Y): H 7.919 7.919 8.460 -0.541 RESID 5 (T): N 115.210 115.210 117.692 -2.482 RESID 5 (T): HA 4.097 4.097 3.453 0.644 RESID 5 (T): CA 64.420 64.420 66.673 -2.253 RESID 5 (T): CB 69.000 69.000 68.141 0.858 RESID 5 (T): H 7.791 7.791 7.219 0.572 RESID 6 (I): N 121.450 121.450 121.492 -0.042 RESID 6 (I): HA 3.941 3.941 3.713 0.228 RESID 6 (I): CA 63.700 63.700 64.307 -0.607 RESID 6 (I): CB 37.800 37.800 37.426 0.374 RESID 6 (I): H 8.075 8.075 8.217 -0.142 RESID 7 (K): N 120.790 120.790 120.608 0.182 RESID 7 (K): HA 4.137 4.137 4.017 0.120 RESID 7 (K): CA 59.000 59.000 59.887 -0.887 RESID 7 (K): CB 32.500 32.500 32.437 0.063 RESID 7 (K): H 7.960 7.960 7.386 0.574 RESID 8 (L): N 120.300 120.300 119.855 0.445 RESID 8 (L): HA 4.260 4.260 4.136 0.124 RESID 8 (L): CA 58.000 58.000 57.888 0.112 RESID 8 (L): CB 41.900 41.900 41.892 0.007 RESID 8 (L): H 8.230 8.230 8.078 0.152 RESID 9 (A): N 121.240 121.240 121.868 -0.628 RESID 9 (A): HA 4.055 4.055 3.893 0.162 RESID 9 (A): CA 55.900 55.900 55.481 0.419 RESID 9 (A): CB 18.200 18.200 18.031 0.169 RESID 9 (A): H 8.453 8.453 8.425 0.028 RESID 10 (K): N 117.500 117.500 119.042 -1.542 RESID 10 (K): HA 4.122 4.122 4.018 0.104 RESID 10 (K): CA 59.600 59.600 59.225 0.375 RESID 10 (K): CB 32.300 32.300 32.444 -0.144 RESID 10 (K): H 8.250 8.250 7.859 0.391 RESID 11 (F): N 121.010 121.010 120.881 0.129 RESID 11 (F): HA 4.521 4.521 4.155 0.366 RESID 11 (F): CA 60.600 60.600 61.172 -0.572 RESID 11 (F): CB 39.500 39.500 39.146 0.354 RESID 11 (F): H 8.190 8.190 7.725 0.465 RESID 12 (L): N 118.470 118.470 118.274 0.196 RESID 12 (L): HA 3.994 3.994 3.848 0.146 RESID 12 (L): CA 57.700 57.700 57.521 0.179 RESID 12 (L): CB 41.700 41.700 41.460 0.240 RESID 12 (L): H 8.697 8.697 8.937 -0.240 RESID 13 (G): N 106.150 106.150 104.964 1.186 RESID 13 (G): CA 47.600 47.600 46.913 0.686 RESID 13 (G): H 8.686 8.686 8.643 0.043 RESID 14 (G): N 108.600 108.600 109.182 -0.582 RESID 14 (G): CA 47.100 47.100 45.414 1.686 RESID 14 (G): H 8.050 8.050 7.312 0.738 RESID 15 (I): N 122.400 122.400 122.597 -0.197 RESID 15 (I): HA 3.813 3.813 3.638 0.175 RESID 15 (I): CA 64.500 64.500 64.446 0.054 RESID 15 (I): CB 37.400 37.400 37.897 -0.497 RESID 15 (I): H 7.764 7.764 7.205 0.559 RESID 16 (V): N 119.610 119.610 121.596 -1.986 RESID 16 (V): HA 3.625 3.625 3.660 -0.035 RESID 16 (V): CA 67.300 67.300 66.698 0.603 RESID 16 (V): CB 31.300 31.300 31.965 -0.665 RESID 16 (V): H 8.133 8.133 8.690 -0.557 RESID 17 (R): N 118.380 118.380 118.999 -0.619 RESID 17 (R): HA 3.982 3.982 4.039 -0.057 RESID 17 (R): CA 60.100 60.100 58.630 1.470 RESID 17 (R): CB 30.100 30.100 29.262 0.838 RESID 17 (R): H 8.324 8.324 7.859 0.465 RESID 18 (A): N 121.190 121.190 122.564 -1.374 RESID 18 (A): HA 4.256 4.256 3.995 0.261 RESID 18 (A): CA 54.700 54.700 55.010 -0.310 RESID 18 (A): CB 18.100 18.100 18.208 -0.108 RESID 18 (A): H 7.914 7.914 7.405 0.509 RESID 19 (M): N 117.090 117.090 118.134 -1.044 RESID 19 (M): HA 4.221 4.221 4.035 0.186 RESID 19 (M): CA 58.700 58.700 59.338 -0.638 RESID 19 (M): CB 33.500 33.500 32.596 0.904 RESID 19 (M): H 8.239 8.239 8.131 0.108 RESID 20 (L): N 117.790 117.790 119.147 -1.357 RESID 20 (L): HA 4.296 4.296 4.053 0.243 RESID 20 (L): CA 56.900 56.900 58.591 -1.691 RESID 20 (L): CB 41.800 41.800 41.067 0.733 RESID 20 (L): H 8.238 8.238 7.658 0.580 RESID 21 (G): N 105.850 105.850 105.453 0.397 RESID 21 (G): CA 46.300 46.300 47.034 -0.734 RESID 21 (G): H 8.036 8.036 8.473 -0.437 RESID 22 (S): N 115.100 115.100 115.813 -0.713 RESID 22 (S): HA 4.447 4.447 4.363 0.084 RESID 22 (S): CA 59.700 59.700 59.954 -0.254 RESID 22 (S): CB 63.700 63.700 63.902 -0.202 RESID 22 (S): H 7.868 7.868 7.842 0.026 RESID 23 (F): N 119.750 119.750 122.822 -3.072 RESID 23 (F): HA 4.656 4.656 4.199 0.457 RESID 23 (F): CA 58.100 58.100 60.773 -2.673 RESID 23 (F): CB 39.500 39.500 39.618 -0.118 RESID 23 (F): H 7.855 7.855 8.369 -0.514 RESID 24 (R): N 120.690 120.690 119.426 1.264 RESID 24 (R): HA 4.430 4.430 4.144 0.286 RESID 24 (R): CA 56.100 56.100 56.615 -0.515 RESID 24 (R): CB 31.200 31.200 28.800 2.400 RESID 24 (R): H 7.903 7.903 7.729 0.174 RESID 25 (K): N 123.030 123.030 122.600 0.430 RESID 25 (K): HA 4.446 4.446 4.057 0.389 RESID 25 (K): CA 56.100 56.100 57.788 -1.688 RESID 25 (K): CB 33.300 33.300 32.751 0.549 RESID 25 (K): H 8.368 8.368 8.287 0.081 N HA C CA CB H RESID 3 (F): 0.502 0.244 ----- -1.547 0.641 -0.052 RESID 4 (Y): 0.417 0.267 ----- -1.073 1.061 -0.541 RESID 5 (T): -2.482 0.644 ----- -2.253 0.858 0.572 RESID 6 (I): -0.042 0.228 ----- -0.607 0.374 -0.142 RESID 7 (K): 0.182 0.120 ----- -0.887 0.063 0.574 RESID 8 (L): 0.445 0.124 ----- 0.112 0.007 0.152 RESID 9 (A): -0.628 0.162 ----- 0.419 0.169 0.028 RESID 10 (K): -1.542 0.104 ----- 0.375 -0.144 0.391 RESID 11 (F): 0.129 0.366 ----- -0.572 0.354 0.465 RESID 12 (L): 0.196 0.146 ----- 0.179 0.240 -0.240 RESID 13 (G): 1.186 ----- ----- 0.686 ----- 0.043 RESID 14 (G): -0.582 ----- ----- 1.686 ----- 0.738 RESID 15 (I): -0.197 0.175 ----- 0.054 -0.497 0.559 RESID 16 (V): -1.986 -0.035 ----- 0.603 -0.665 -0.557 RESID 17 (R): -0.619 -0.057 ----- 1.470 0.838 0.465 RESID 18 (A): -1.374 0.261 ----- -0.310 -0.108 0.509 RESID 19 (M): -1.044 0.186 ----- -0.638 0.904 0.108 RESID 20 (L): -1.357 0.243 ----- -1.691 0.733 0.580 RESID 21 (G): 0.397 ----- ----- -0.734 ----- -0.437 RESID 22 (S): -0.713 0.084 ----- -0.254 -0.202 0.026 RESID 23 (F): -3.072 0.457 ----- -2.673 -0.118 -0.514 RESID 24 (R): 1.264 0.286 ----- -0.515 2.400 0.174 RESID 25 (K): 0.430 0.389 ----- -1.688 0.549 0.081 DATA CS_STAT_INFO N RMS: 1.188 ppm Count: 23 Average Difference: 0.456 +/- 1.122 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 25 Average Difference: -0.223 +/- 0.187 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: 1.136 ppm Count: 24 Average Difference: 0.438 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 21 Average Difference: -0.397 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 23 Average Difference: -0.130 +/- 0.400 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.137 0.289 RESID 2 (K): CA 56.100 56.100 55.631 0.469 RESID 2 (K): CB 33.300 33.300 32.839 0.461 RESID 3 (F): N 120.310 120.310 119.984 0.326 RESID 3 (F): HA 4.541 4.541 4.169 0.372 RESID 3 (F): CA 59.200 59.200 61.249 -2.049 RESID 3 (F): CB 39.500 39.500 38.313 1.187 RESID 3 (F): H 8.514 8.514 8.514 -0.000 RESID 4 (Y): N 118.370 118.370 114.917 3.453 RESID 4 (Y): HA 4.463 4.463 4.363 0.100 RESID 4 (Y): CA 59.000 59.000 59.443 -0.443 RESID 4 (Y): CB 38.000 38.000 36.778 1.222 RESID 4 (Y): H 7.919 7.919 8.331 -0.412 RESID 5 (T): N 115.210 115.210 117.908 -2.698 RESID 5 (T): HA 4.097 4.097 3.850 0.247 RESID 5 (T): CA 64.420 64.420 66.442 -2.022 RESID 5 (T): CB 69.000 69.000 68.013 0.987 RESID 5 (T): H 7.791 7.791 7.080 0.711 RESID 6 (I): N 121.450 121.450 121.628 -0.178 RESID 6 (I): HA 3.941 3.941 3.717 0.224 RESID 6 (I): CA 63.700 63.700 64.413 -0.713 RESID 6 (I): CB 37.800 37.800 37.221 0.579 RESID 6 (I): H 8.075 8.075 7.622 0.453 RESID 7 (K): N 120.790 120.790 120.657 0.133 RESID 7 (K): HA 4.137 4.137 4.049 0.088 RESID 7 (K): CA 59.000 59.000 59.864 -0.863 RESID 7 (K): CB 32.500 32.500 32.553 -0.053 RESID 7 (K): H 7.960 7.960 7.374 0.586 RESID 8 (L): N 120.300 120.300 120.062 0.238 RESID 8 (L): HA 4.260 4.260 4.181 0.079 RESID 8 (L): CA 58.000 58.000 57.722 0.278 RESID 8 (L): CB 41.900 41.900 41.778 0.122 RESID 8 (L): H 8.230 8.230 8.386 -0.156 RESID 9 (A): N 121.240 121.240 121.875 -0.635 RESID 9 (A): HA 4.055 4.055 3.942 0.113 RESID 9 (A): CA 55.900 55.900 55.588 0.312 RESID 9 (A): CB 18.200 18.200 17.953 0.247 RESID 9 (A): H 8.453 8.453 8.641 -0.188 RESID 10 (K): N 117.500 117.500 119.563 -2.063 RESID 10 (K): HA 4.122 4.122 4.093 0.029 RESID 10 (K): CA 59.600 59.600 58.726 0.874 RESID 10 (K): CB 32.300 32.300 32.392 -0.092 RESID 10 (K): H 8.250 8.250 7.904 0.346 RESID 11 (F): N 121.010 121.010 120.431 0.579 RESID 11 (F): HA 4.521 4.521 4.195 0.326 RESID 11 (F): CA 60.600 60.600 61.241 -0.641 RESID 11 (F): CB 39.500 39.500 39.191 0.310 RESID 11 (F): H 8.190 8.190 7.969 0.221 RESID 12 (L): N 118.470 118.470 118.406 0.064 RESID 12 (L): HA 3.994 3.994 3.863 0.131 RESID 12 (L): CA 57.700 57.700 57.644 0.056 RESID 12 (L): CB 41.700 41.700 41.538 0.162 RESID 12 (L): H 8.697 8.697 8.980 -0.283 RESID 13 (G): N 106.150 106.150 104.737 1.413 RESID 13 (G): CA 47.600 47.600 46.767 0.832 RESID 13 (G): H 8.686 8.686 8.629 0.057 RESID 14 (G): N 108.600 108.600 109.264 -0.664 RESID 14 (G): CA 47.100 47.100 45.431 1.669 RESID 14 (G): H 8.050 8.050 7.315 0.735 RESID 15 (I): N 122.400 122.400 122.880 -0.480 RESID 15 (I): HA 3.813 3.813 3.684 0.129 RESID 15 (I): CA 64.500 64.500 64.279 0.220 RESID 15 (I): CB 37.400 37.400 37.999 -0.599 RESID 15 (I): H 7.764 7.764 7.469 0.295 RESID 16 (V): N 119.610 119.610 120.722 -1.112 RESID 16 (V): HA 3.625 3.625 3.655 -0.030 RESID 16 (V): CA 67.300 67.300 66.513 0.787 RESID 16 (V): CB 31.300 31.300 31.949 -0.649 RESID 16 (V): H 8.133 8.133 8.619 -0.486 RESID 17 (R): N 118.380 118.380 118.944 -0.564 RESID 17 (R): HA 3.982 3.982 4.033 -0.051 RESID 17 (R): CA 60.100 60.100 58.502 1.598 RESID 17 (R): CB 30.100 30.100 29.402 0.698 RESID 17 (R): H 8.324 8.324 8.103 0.221 RESID 18 (A): N 121.190 121.190 122.394 -1.204 RESID 18 (A): HA 4.256 4.256 4.022 0.234 RESID 18 (A): CA 54.700 54.700 54.959 -0.259 RESID 18 (A): CB 18.100 18.100 17.988 0.112 RESID 18 (A): H 7.914 7.914 7.461 0.453 RESID 19 (M): N 117.090 117.090 118.037 -0.947 RESID 19 (M): HA 4.221 4.221 4.017 0.204 RESID 19 (M): CA 58.700 58.700 59.299 -0.599 RESID 19 (M): CB 33.500 33.500 32.514 0.986 RESID 19 (M): H 8.239 8.239 7.962 0.277 RESID 20 (L): N 117.790 117.790 118.900 -1.110 RESID 20 (L): HA 4.296 4.296 4.057 0.239 RESID 20 (L): CA 56.900 56.900 58.371 -1.471 RESID 20 (L): CB 41.800 41.800 41.054 0.746 RESID 20 (L): H 8.238 8.238 7.547 0.691 RESID 21 (G): N 105.850 105.850 106.309 -0.459 RESID 21 (G): CA 46.300 46.300 47.057 -0.757 RESID 21 (G): H 8.036 8.036 8.395 -0.359 RESID 22 (S): N 115.100 115.100 115.333 -0.233 RESID 22 (S): HA 4.447 4.447 4.439 0.008 RESID 22 (S): CA 59.700 59.700 59.322 0.378 RESID 22 (S): CB 63.700 63.700 63.688 0.012 RESID 22 (S): H 7.868 7.868 7.919 -0.051 RESID 23 (F): N 119.750 119.750 123.079 -3.329 RESID 23 (F): HA 4.656 4.656 4.265 0.391 RESID 23 (F): CA 58.100 58.100 60.603 -2.503 RESID 23 (F): CB 39.500 39.500 39.566 -0.066 RESID 23 (F): H 7.855 7.855 7.911 -0.056 RESID 24 (R): N 120.690 120.690 120.247 0.443 RESID 24 (R): HA 4.430 4.430 4.093 0.337 RESID 24 (R): CA 56.100 56.100 56.990 -0.890 RESID 24 (R): CB 31.200 31.200 28.819 2.381 RESID 24 (R): H 7.903 7.903 7.630 0.273 RESID 25 (K): N 123.030 123.030 125.602 -2.572 RESID 25 (K): HA 4.446 4.446 4.430 0.016 RESID 25 (K): CA 56.100 56.100 55.576 0.524 RESID 25 (K): CB 33.300 33.300 33.423 -0.123 RESID 25 (K): H 8.368 8.368 8.014 0.354 N HA C CA CB H RESID 3 (F): 0.326 0.372 ----- -2.049 1.187 -0.000 RESID 4 (Y): 3.453 0.100 ----- -0.443 1.222 -0.412 RESID 5 (T): -2.698 0.247 ----- -2.022 0.987 0.711 RESID 6 (I): -0.178 0.224 ----- -0.713 0.579 0.453 RESID 7 (K): 0.133 0.088 ----- -0.863 -0.053 0.586 RESID 8 (L): 0.238 0.079 ----- 0.278 0.122 -0.156 RESID 9 (A): -0.635 0.113 ----- 0.312 0.247 -0.188 RESID 10 (K): -2.063 0.029 ----- 0.874 -0.092 0.346 RESID 11 (F): 0.579 0.326 ----- -0.641 0.310 0.221 RESID 12 (L): 0.064 0.131 ----- 0.056 0.162 -0.283 RESID 13 (G): 1.413 ----- ----- 0.832 ----- 0.057 RESID 14 (G): -0.664 ----- ----- 1.669 ----- 0.735 RESID 15 (I): -0.480 0.129 ----- 0.220 -0.599 0.295 RESID 16 (V): -1.112 -0.030 ----- 0.787 -0.649 -0.486 RESID 17 (R): -0.564 -0.051 ----- 1.598 0.698 0.221 RESID 18 (A): -1.204 0.234 ----- -0.259 0.112 0.453 RESID 19 (M): -0.947 0.204 ----- -0.599 0.986 0.277 RESID 20 (L): -1.110 0.239 ----- -1.471 0.746 0.691 RESID 21 (G): -0.459 ----- ----- -0.757 ----- -0.359 RESID 22 (S): -0.233 0.008 ----- 0.378 0.012 -0.051 RESID 23 (F): -3.329 0.391 ----- -2.503 -0.066 -0.056 RESID 24 (R): 0.443 0.337 ----- -0.890 2.381 0.273 RESID 25 (K): -2.572 0.016 ----- 0.524 -0.123 0.354 DATA CS_STAT_INFO N RMS: 1.480 ppm Count: 23 Average Difference: 0.504 +/- 1.423 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 25 Average Difference: -0.157 +/- 0.142 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: 1.093 ppm Count: 24 Average Difference: 0.217 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 21 Average Difference: -0.411 +/- 0.692 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 23 Average Difference: -0.160 +/- 0.366 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.377 0.049 RESID 2 (K): CA 56.100 56.100 56.302 -0.202 RESID 2 (K): CB 33.300 33.300 32.925 0.375 RESID 3 (F): N 120.310 120.310 120.626 -0.316 RESID 3 (F): HA 4.541 4.541 4.249 0.292 RESID 3 (F): CA 59.200 59.200 59.801 -0.601 RESID 3 (F): CB 39.500 39.500 38.037 1.463 RESID 3 (F): H 8.514 8.514 8.722 -0.208 RESID 4 (Y): N 118.370 118.370 119.716 -1.346 RESID 4 (Y): HA 4.463 4.463 4.066 0.397 RESID 4 (Y): CA 59.000 59.000 60.310 -1.310 RESID 4 (Y): CB 38.000 38.000 37.062 0.938 RESID 4 (Y): H 7.919 7.919 7.250 0.669 RESID 5 (T): N 115.210 115.210 116.953 -1.743 RESID 5 (T): HA 4.097 4.097 3.457 0.640 RESID 5 (T): CA 64.420 64.420 66.872 -2.452 RESID 5 (T): CB 69.000 69.000 68.288 0.712 RESID 5 (T): H 7.791 7.791 7.496 0.295 RESID 6 (I): N 121.450 121.450 121.496 -0.046 RESID 6 (I): HA 3.941 3.941 3.666 0.275 RESID 6 (I): CA 63.700 63.700 64.290 -0.590 RESID 6 (I): CB 37.800 37.800 37.517 0.283 RESID 6 (I): H 8.075 8.075 7.647 0.428 RESID 7 (K): N 120.790 120.790 120.577 0.213 RESID 7 (K): HA 4.137 4.137 3.992 0.145 RESID 7 (K): CA 59.000 59.000 59.889 -0.889 RESID 7 (K): CB 32.500 32.500 32.440 0.061 RESID 7 (K): H 7.960 7.960 7.337 0.623 RESID 8 (L): N 120.300 120.300 119.680 0.620 RESID 8 (L): HA 4.260 4.260 4.045 0.215 RESID 8 (L): CA 58.000 58.000 57.588 0.412 RESID 8 (L): CB 41.900 41.900 41.514 0.386 RESID 8 (L): H 8.230 8.230 7.841 0.389 RESID 9 (A): N 121.240 121.240 122.060 -0.820 RESID 9 (A): HA 4.055 4.055 3.865 0.190 RESID 9 (A): CA 55.900 55.900 55.572 0.328 RESID 9 (A): CB 18.200 18.200 18.023 0.177 RESID 9 (A): H 8.453 8.453 8.456 -0.003 RESID 10 (K): N 117.500 117.500 118.676 -1.176 RESID 10 (K): HA 4.122 4.122 4.034 0.088 RESID 10 (K): CA 59.600 59.600 58.879 0.721 RESID 10 (K): CB 32.300 32.300 32.247 0.053 RESID 10 (K): H 8.250 8.250 7.860 0.390 RESID 11 (F): N 121.010 121.010 121.146 -0.136 RESID 11 (F): HA 4.521 4.521 4.149 0.372 RESID 11 (F): CA 60.600 60.600 61.298 -0.698 RESID 11 (F): CB 39.500 39.500 39.055 0.445 RESID 11 (F): H 8.190 8.190 7.707 0.483 RESID 12 (L): N 118.470 118.470 118.367 0.103 RESID 12 (L): HA 3.994 3.994 3.803 0.191 RESID 12 (L): CA 57.700 57.700 57.677 0.023 RESID 12 (L): CB 41.700 41.700 41.450 0.250 RESID 12 (L): H 8.697 8.697 8.919 -0.222 RESID 13 (G): N 106.150 106.150 105.580 0.570 RESID 13 (G): CA 47.600 47.600 47.017 0.583 RESID 13 (G): H 8.686 8.686 8.646 0.040 RESID 14 (G): N 108.600 108.600 110.120 -1.520 RESID 14 (G): CA 47.100 47.100 45.932 1.168 RESID 14 (G): H 8.050 8.050 7.714 0.336 RESID 15 (I): N 122.400 122.400 122.996 -0.596 RESID 15 (I): HA 3.813 3.813 3.652 0.161 RESID 15 (I): CA 64.500 64.500 64.562 -0.062 RESID 15 (I): CB 37.400 37.400 37.929 -0.529 RESID 15 (I): H 7.764 7.764 7.485 0.279 RESID 16 (V): N 119.610 119.610 119.924 -0.314 RESID 16 (V): HA 3.625 3.625 3.615 0.010 RESID 16 (V): CA 67.300 67.300 66.350 0.950 RESID 16 (V): CB 31.300 31.300 31.902 -0.602 RESID 16 (V): H 8.133 8.133 8.649 -0.516 RESID 17 (R): N 118.380 118.380 119.558 -1.178 RESID 17 (R): HA 3.982 3.982 4.034 -0.052 RESID 17 (R): CA 60.100 60.100 58.359 1.741 RESID 17 (R): CB 30.100 30.100 29.377 0.723 RESID 17 (R): H 8.324 8.324 7.591 0.733 RESID 18 (A): N 121.190 121.190 122.513 -1.323 RESID 18 (A): HA 4.256 4.256 3.995 0.261 RESID 18 (A): CA 54.700 54.700 55.001 -0.301 RESID 18 (A): CB 18.100 18.100 17.958 0.142 RESID 18 (A): H 7.914 7.914 7.549 0.365 RESID 19 (M): N 117.090 117.090 118.038 -0.948 RESID 19 (M): HA 4.221 4.221 4.024 0.197 RESID 19 (M): CA 58.700 58.700 59.344 -0.644 RESID 19 (M): CB 33.500 33.500 32.515 0.985 RESID 19 (M): H 8.239 8.239 7.904 0.335 RESID 20 (L): N 117.790 117.790 118.584 -0.794 RESID 20 (L): HA 4.296 4.296 4.045 0.251 RESID 20 (L): CA 56.900 56.900 57.715 -0.815 RESID 20 (L): CB 41.800 41.800 41.321 0.479 RESID 20 (L): H 8.238 8.238 7.591 0.647 RESID 21 (G): N 105.850 105.850 105.050 0.800 RESID 21 (G): CA 46.300 46.300 46.347 -0.047 RESID 21 (G): H 8.036 8.036 8.214 -0.178 RESID 22 (S): N 115.100 115.100 117.652 -2.552 RESID 22 (S): HA 4.447 4.447 4.337 0.110 RESID 22 (S): CA 59.700 59.700 59.841 -0.141 RESID 22 (S): CB 63.700 63.700 63.927 -0.227 RESID 22 (S): H 7.868 7.868 7.841 0.027 RESID 23 (F): N 119.750 119.750 123.913 -4.163 RESID 23 (F): HA 4.656 4.656 4.383 0.273 RESID 23 (F): CA 58.100 58.100 58.619 -0.519 RESID 23 (F): CB 39.500 39.500 38.487 1.013 RESID 23 (F): H 7.855 7.855 7.743 0.112 RESID 24 (R): N 120.690 120.690 126.128 -5.438 RESID 24 (R): HA 4.430 4.430 4.481 -0.051 RESID 24 (R): CA 56.100 56.100 54.441 1.659 RESID 24 (R): CB 31.200 31.200 32.202 -1.002 RESID 24 (R): H 7.903 7.903 7.822 0.081 RESID 25 (K): N 123.030 123.030 121.838 1.192 RESID 25 (K): HA 4.446 4.446 4.107 0.339 RESID 25 (K): CA 56.100 56.100 56.163 -0.064 RESID 25 (K): CB 33.300 33.300 32.621 0.679 RESID 25 (K): H 8.368 8.368 8.354 0.014 N HA C CA CB H RESID 3 (F): -0.316 0.292 ----- -0.601 1.463 -0.208 RESID 4 (Y): -1.346 0.397 ----- -1.310 0.938 0.669 RESID 5 (T): -1.743 0.640 ----- -2.452 0.712 0.295 RESID 6 (I): -0.046 0.275 ----- -0.590 0.283 0.428 RESID 7 (K): 0.213 0.145 ----- -0.889 0.061 0.623 RESID 8 (L): 0.620 0.215 ----- 0.412 0.386 0.389 RESID 9 (A): -0.820 0.190 ----- 0.328 0.177 -0.003 RESID 10 (K): -1.176 0.088 ----- 0.721 0.053 0.390 RESID 11 (F): -0.136 0.372 ----- -0.698 0.445 0.483 RESID 12 (L): 0.103 0.191 ----- 0.023 0.250 -0.222 RESID 13 (G): 0.570 ----- ----- 0.583 ----- 0.040 RESID 14 (G): -1.520 ----- ----- 1.168 ----- 0.336 RESID 15 (I): -0.596 0.161 ----- -0.062 -0.529 0.279 RESID 16 (V): -0.314 0.010 ----- 0.950 -0.602 -0.516 RESID 17 (R): -1.178 -0.052 ----- 1.741 0.723 0.733 RESID 18 (A): -1.323 0.261 ----- -0.301 0.142 0.365 RESID 19 (M): -0.948 0.197 ----- -0.644 0.985 0.335 RESID 20 (L): -0.794 0.251 ----- -0.815 0.479 0.647 RESID 21 (G): 0.800 ----- ----- -0.047 ----- -0.178 RESID 22 (S): -2.552 0.110 ----- -0.141 -0.227 0.027 RESID 23 (F): -4.163 0.273 ----- -0.519 1.013 0.112 RESID 24 (R): -5.438 -0.051 ----- 1.659 -1.002 0.081 RESID 25 (K): 1.192 0.339 ----- -0.064 0.679 0.014 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 23 Average Difference: 0.909 +/- 1.533 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 25 Average Difference: -0.203 +/- 0.154 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: 0.922 ppm Count: 24 Average Difference: 0.073 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.659 ppm Count: 21 Average Difference: -0.324 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 23 Average Difference: -0.223 +/- 0.324 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.280 0.146 RESID 2 (K): CA 56.100 56.100 56.104 -0.004 RESID 2 (K): CB 33.300 33.300 33.031 0.270 RESID 3 (F): N 120.310 120.310 121.403 -1.093 RESID 3 (F): HA 4.541 4.541 4.252 0.289 RESID 3 (F): CA 59.200 59.200 60.454 -1.254 RESID 3 (F): CB 39.500 39.500 38.496 1.004 RESID 3 (F): H 8.514 8.514 8.841 -0.327 RESID 4 (Y): N 118.370 118.370 120.115 -1.745 RESID 4 (Y): HA 4.463 4.463 4.168 0.295 RESID 4 (Y): CA 59.000 59.000 61.678 -2.678 RESID 4 (Y): CB 38.000 38.000 37.948 0.052 RESID 4 (Y): H 7.919 7.919 8.500 -0.581 RESID 5 (T): N 115.210 115.210 117.197 -1.987 RESID 5 (T): HA 4.097 4.097 3.688 0.409 RESID 5 (T): CA 64.420 64.420 66.745 -2.325 RESID 5 (T): CB 69.000 69.000 68.542 0.458 RESID 5 (T): H 7.791 7.791 7.709 0.082 RESID 6 (I): N 121.450 121.450 121.369 0.081 RESID 6 (I): HA 3.941 3.941 3.673 0.268 RESID 6 (I): CA 63.700 63.700 65.076 -1.376 RESID 6 (I): CB 37.800 37.800 37.602 0.197 RESID 6 (I): H 8.075 8.075 7.581 0.494 RESID 7 (K): N 120.790 120.790 120.657 0.133 RESID 7 (K): HA 4.137 4.137 3.985 0.152 RESID 7 (K): CA 59.000 59.000 59.799 -0.799 RESID 7 (K): CB 32.500 32.500 32.507 -0.007 RESID 7 (K): H 7.960 7.960 7.784 0.176 RESID 8 (L): N 120.300 120.300 119.754 0.546 RESID 8 (L): HA 4.260 4.260 3.994 0.266 RESID 8 (L): CA 58.000 58.000 57.550 0.450 RESID 8 (L): CB 41.900 41.900 41.339 0.562 RESID 8 (L): H 8.230 8.230 8.024 0.206 RESID 9 (A): N 121.240 121.240 121.452 -0.212 RESID 9 (A): HA 4.055 4.055 3.867 0.188 RESID 9 (A): CA 55.900 55.900 55.444 0.456 RESID 9 (A): CB 18.200 18.200 17.860 0.340 RESID 9 (A): H 8.453 8.453 8.259 0.194 RESID 10 (K): N 117.500 117.500 119.735 -2.235 RESID 10 (K): HA 4.122 4.122 4.058 0.064 RESID 10 (K): CA 59.600 59.600 58.775 0.825 RESID 10 (K): CB 32.300 32.300 32.330 -0.030 RESID 10 (K): H 8.250 8.250 7.787 0.463 RESID 11 (F): N 121.010 121.010 120.406 0.604 RESID 11 (F): HA 4.521 4.521 4.173 0.348 RESID 11 (F): CA 60.600 60.600 61.133 -0.533 RESID 11 (F): CB 39.500 39.500 39.087 0.413 RESID 11 (F): H 8.190 8.190 7.789 0.401 RESID 12 (L): N 118.470 118.470 118.449 0.021 RESID 12 (L): HA 3.994 3.994 3.764 0.230 RESID 12 (L): CA 57.700 57.700 57.667 0.033 RESID 12 (L): CB 41.700 41.700 41.385 0.315 RESID 12 (L): H 8.697 8.697 8.913 -0.216 RESID 13 (G): N 106.150 106.150 106.068 0.082 RESID 13 (G): CA 47.600 47.600 47.271 0.329 RESID 13 (G): H 8.686 8.686 8.668 0.018 RESID 14 (G): N 108.600 108.600 110.012 -1.412 RESID 14 (G): CA 47.100 47.100 46.100 1.000 RESID 14 (G): H 8.050 8.050 7.543 0.507 RESID 15 (I): N 122.400 122.400 122.805 -0.405 RESID 15 (I): HA 3.813 3.813 3.662 0.151 RESID 15 (I): CA 64.500 64.500 64.426 0.074 RESID 15 (I): CB 37.400 37.400 37.915 -0.515 RESID 15 (I): H 7.764 7.764 7.238 0.526 RESID 16 (V): N 119.610 119.610 120.617 -1.007 RESID 16 (V): HA 3.625 3.625 3.576 0.049 RESID 16 (V): CA 67.300 67.300 66.744 0.556 RESID 16 (V): CB 31.300 31.300 31.912 -0.612 RESID 16 (V): H 8.133 8.133 8.798 -0.665 RESID 17 (R): N 118.380 118.380 119.668 -1.288 RESID 17 (R): HA 3.982 3.982 4.000 -0.018 RESID 17 (R): CA 60.100 60.100 58.526 1.574 RESID 17 (R): CB 30.100 30.100 29.284 0.816 RESID 17 (R): H 8.324 8.324 7.586 0.738 RESID 18 (A): N 121.190 121.190 122.348 -1.158 RESID 18 (A): HA 4.256 4.256 3.994 0.262 RESID 18 (A): CA 54.700 54.700 55.034 -0.334 RESID 18 (A): CB 18.100 18.100 18.294 -0.194 RESID 18 (A): H 7.914 7.914 7.455 0.459 RESID 19 (M): N 117.090 117.090 118.305 -1.215 RESID 19 (M): HA 4.221 4.221 4.063 0.158 RESID 19 (M): CA 58.700 58.700 59.253 -0.553 RESID 19 (M): CB 33.500 33.500 32.736 0.764 RESID 19 (M): H 8.239 8.239 8.242 -0.003 RESID 20 (L): N 117.790 117.790 118.371 -0.581 RESID 20 (L): HA 4.296 4.296 4.125 0.171 RESID 20 (L): CA 56.900 56.900 57.900 -1.000 RESID 20 (L): CB 41.800 41.800 40.656 1.144 RESID 20 (L): H 8.238 8.238 8.371 -0.133 RESID 21 (G): N 105.850 105.850 105.783 0.067 RESID 21 (G): CA 46.300 46.300 46.798 -0.498 RESID 21 (G): H 8.036 8.036 8.591 -0.555 RESID 22 (S): N 115.100 115.100 115.249 -0.149 RESID 22 (S): HA 4.447 4.447 4.418 0.029 RESID 22 (S): CA 59.700 59.700 59.396 0.304 RESID 22 (S): CB 63.700 63.700 63.805 -0.105 RESID 22 (S): H 7.868 7.868 7.721 0.147 RESID 23 (F): N 119.750 119.750 122.512 -2.762 RESID 23 (F): HA 4.656 4.656 4.223 0.433 RESID 23 (F): CA 58.100 58.100 60.160 -2.060 RESID 23 (F): CB 39.500 39.500 39.498 0.002 RESID 23 (F): H 7.855 7.855 7.538 0.317 RESID 24 (R): N 120.690 120.690 120.076 0.614 RESID 24 (R): HA 4.430 4.430 4.169 0.261 RESID 24 (R): CA 56.100 56.100 56.742 -0.642 RESID 24 (R): CB 31.200 31.200 30.047 1.153 RESID 24 (R): H 7.903 7.903 7.970 -0.067 RESID 25 (K): N 123.030 123.030 123.713 -0.683 RESID 25 (K): HA 4.446 4.446 4.024 0.422 RESID 25 (K): CA 56.100 56.100 57.941 -1.841 RESID 25 (K): CB 33.300 33.300 32.628 0.672 RESID 25 (K): H 8.368 8.368 8.297 0.071 N HA C CA CB H RESID 3 (F): -1.093 0.289 ----- -1.254 1.004 -0.327 RESID 4 (Y): -1.745 0.295 ----- -2.678 0.052 -0.581 RESID 5 (T): -1.987 0.409 ----- -2.325 0.458 0.082 RESID 6 (I): 0.081 0.268 ----- -1.376 0.197 0.494 RESID 7 (K): 0.133 0.152 ----- -0.799 -0.007 0.176 RESID 8 (L): 0.546 0.266 ----- 0.450 0.562 0.206 RESID 9 (A): -0.212 0.188 ----- 0.456 0.340 0.194 RESID 10 (K): -2.235 0.064 ----- 0.825 -0.030 0.463 RESID 11 (F): 0.604 0.348 ----- -0.533 0.413 0.401 RESID 12 (L): 0.021 0.230 ----- 0.033 0.315 -0.216 RESID 13 (G): 0.082 ----- ----- 0.329 ----- 0.018 RESID 14 (G): -1.412 ----- ----- 1.000 ----- 0.507 RESID 15 (I): -0.405 0.151 ----- 0.074 -0.515 0.526 RESID 16 (V): -1.007 0.049 ----- 0.556 -0.612 -0.665 RESID 17 (R): -1.288 -0.018 ----- 1.574 0.816 0.738 RESID 18 (A): -1.158 0.262 ----- -0.334 -0.194 0.459 RESID 19 (M): -1.215 0.158 ----- -0.553 0.764 -0.003 RESID 20 (L): -0.581 0.171 ----- -1.000 1.144 -0.133 RESID 21 (G): 0.067 ----- ----- -0.498 ----- -0.555 RESID 22 (S): -0.149 0.029 ----- 0.304 -0.105 0.147 RESID 23 (F): -2.762 0.433 ----- -2.060 0.002 0.317 RESID 24 (R): 0.614 0.261 ----- -0.642 1.153 -0.067 RESID 25 (K): -0.683 0.422 ----- -1.841 0.672 0.071 DATA CS_STAT_INFO N RMS: 1.150 ppm Count: 23 Average Difference: 0.686 +/- 0.943 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 25 Average Difference: -0.217 +/- 0.121 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: 1.150 ppm Count: 24 Average Difference: 0.429 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.580 ppm Count: 21 Average Difference: -0.319 +/- 0.496 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 23 Average Difference: -0.098 +/- 0.381 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.507 -0.081 RESID 2 (K): CA 56.100 56.100 56.044 0.056 RESID 2 (K): CB 33.300 33.300 32.830 0.470 RESID 3 (F): N 120.310 120.310 121.819 -1.509 RESID 3 (F): HA 4.541 4.541 4.184 0.356 RESID 3 (F): CA 59.200 59.200 60.070 -0.870 RESID 3 (F): CB 39.500 39.500 38.358 1.142 RESID 3 (F): H 8.514 8.514 8.733 -0.219 RESID 4 (Y): N 118.370 118.370 120.135 -1.765 RESID 4 (Y): HA 4.463 4.463 4.088 0.375 RESID 4 (Y): CA 59.000 59.000 61.275 -2.275 RESID 4 (Y): CB 38.000 38.000 37.542 0.458 RESID 4 (Y): H 7.919 7.919 7.199 0.720 RESID 5 (T): N 115.210 115.210 117.255 -2.045 RESID 5 (T): HA 4.097 4.097 3.795 0.302 RESID 5 (T): CA 64.420 64.420 67.279 -2.859 RESID 5 (T): CB 69.000 69.000 68.155 0.845 RESID 5 (T): H 7.791 7.791 7.686 0.105 RESID 6 (I): N 121.450 121.450 121.430 0.020 RESID 6 (I): HA 3.941 3.941 3.639 0.302 RESID 6 (I): CA 63.700 63.700 64.704 -1.004 RESID 6 (I): CB 37.800 37.800 37.210 0.590 RESID 6 (I): H 8.075 8.075 7.537 0.538 RESID 7 (K): N 120.790 120.790 120.569 0.221 RESID 7 (K): HA 4.137 4.137 3.975 0.162 RESID 7 (K): CA 59.000 59.000 59.791 -0.791 RESID 7 (K): CB 32.500 32.500 32.397 0.103 RESID 7 (K): H 7.960 7.960 7.422 0.538 RESID 8 (L): N 120.300 120.300 119.771 0.529 RESID 8 (L): HA 4.260 4.260 3.953 0.307 RESID 8 (L): CA 58.000 58.000 57.628 0.372 RESID 8 (L): CB 41.900 41.900 41.501 0.399 RESID 8 (L): H 8.230 8.230 7.847 0.383 RESID 9 (A): N 121.240 121.240 121.529 -0.289 RESID 9 (A): HA 4.055 4.055 3.881 0.174 RESID 9 (A): CA 55.900 55.900 55.415 0.485 RESID 9 (A): CB 18.200 18.200 17.924 0.276 RESID 9 (A): H 8.453 8.453 8.562 -0.109 RESID 10 (K): N 117.500 117.500 119.272 -1.772 RESID 10 (K): HA 4.122 4.122 4.043 0.079 RESID 10 (K): CA 59.600 59.600 59.128 0.472 RESID 10 (K): CB 32.300 32.300 32.527 -0.227 RESID 10 (K): H 8.250 8.250 7.715 0.535 RESID 11 (F): N 121.010 121.010 120.477 0.533 RESID 11 (F): HA 4.521 4.521 4.142 0.379 RESID 11 (F): CA 60.600 60.600 61.086 -0.486 RESID 11 (F): CB 39.500 39.500 39.113 0.387 RESID 11 (F): H 8.190 8.190 7.748 0.442 RESID 12 (L): N 118.470 118.470 118.325 0.145 RESID 12 (L): HA 3.994 3.994 3.801 0.193 RESID 12 (L): CA 57.700 57.700 57.517 0.183 RESID 12 (L): CB 41.700 41.700 41.453 0.247 RESID 12 (L): H 8.697 8.697 8.931 -0.234 RESID 13 (G): N 106.150 106.150 104.842 1.308 RESID 13 (G): CA 47.600 47.600 46.890 0.710 RESID 13 (G): H 8.686 8.686 8.618 0.068 RESID 14 (G): N 108.600 108.600 109.138 -0.538 RESID 14 (G): CA 47.100 47.100 45.430 1.670 RESID 14 (G): H 8.050 8.050 7.262 0.788 RESID 15 (I): N 122.400 122.400 122.932 -0.532 RESID 15 (I): HA 3.813 3.813 3.710 0.103 RESID 15 (I): CA 64.500 64.500 64.002 0.498 RESID 15 (I): CB 37.400 37.400 37.945 -0.545 RESID 15 (I): H 7.764 7.764 7.357 0.407 RESID 16 (V): N 119.610 119.610 120.821 -1.211 RESID 16 (V): HA 3.625 3.625 3.613 0.012 RESID 16 (V): CA 67.300 67.300 66.493 0.807 RESID 16 (V): CB 31.300 31.300 31.912 -0.612 RESID 16 (V): H 8.133 8.133 8.603 -0.470 RESID 17 (R): N 118.380 118.380 119.500 -1.120 RESID 17 (R): HA 3.982 3.982 4.043 -0.061 RESID 17 (R): CA 60.100 60.100 58.696 1.405 RESID 17 (R): CB 30.100 30.100 29.494 0.606 RESID 17 (R): H 8.324 8.324 7.940 0.384 RESID 18 (A): N 121.190 121.190 122.383 -1.193 RESID 18 (A): HA 4.256 4.256 4.003 0.253 RESID 18 (A): CA 54.700 54.700 54.943 -0.243 RESID 18 (A): CB 18.100 18.100 18.016 0.084 RESID 18 (A): H 7.914 7.914 7.457 0.457 RESID 19 (M): N 117.090 117.090 117.962 -0.872 RESID 19 (M): HA 4.221 4.221 4.013 0.208 RESID 19 (M): CA 58.700 58.700 59.255 -0.555 RESID 19 (M): CB 33.500 33.500 32.579 0.921 RESID 19 (M): H 8.239 8.239 8.008 0.231 RESID 20 (L): N 117.790 117.790 118.971 -1.181 RESID 20 (L): HA 4.296 4.296 4.029 0.267 RESID 20 (L): CA 56.900 56.900 58.239 -1.339 RESID 20 (L): CB 41.800 41.800 41.143 0.657 RESID 20 (L): H 8.238 8.238 7.575 0.663 RESID 21 (G): N 105.850 105.850 105.295 0.555 RESID 21 (G): CA 46.300 46.300 47.011 -0.711 RESID 21 (G): H 8.036 8.036 8.448 -0.412 RESID 22 (S): N 115.100 115.100 115.232 -0.132 RESID 22 (S): HA 4.447 4.447 4.509 -0.062 RESID 22 (S): CA 59.700 59.700 58.714 0.986 RESID 22 (S): CB 63.700 63.700 63.595 0.105 RESID 22 (S): H 7.868 7.868 7.855 0.013 RESID 23 (F): N 119.750 119.750 122.164 -2.414 RESID 23 (F): HA 4.656 4.656 4.241 0.415 RESID 23 (F): CA 58.100 58.100 60.186 -2.086 RESID 23 (F): CB 39.500 39.500 39.430 0.070 RESID 23 (F): H 7.855 7.855 7.778 0.077 RESID 24 (R): N 120.690 120.690 116.873 3.817 RESID 24 (R): HA 4.430 4.430 4.004 0.426 RESID 24 (R): CA 56.100 56.100 56.985 -0.885 RESID 24 (R): CB 31.200 31.200 29.753 1.447 RESID 24 (R): H 7.903 7.903 7.793 0.110 RESID 25 (K): N 123.030 123.030 121.031 1.999 RESID 25 (K): HA 4.446 4.446 4.349 0.097 RESID 25 (K): CA 56.100 56.100 55.353 0.747 RESID 25 (K): CB 33.300 33.300 33.632 -0.332 RESID 25 (K): H 8.368 8.368 8.167 0.201 N HA C CA CB H RESID 3 (F): -1.509 0.356 ----- -0.870 1.142 -0.219 RESID 4 (Y): -1.765 0.375 ----- -2.275 0.458 0.720 RESID 5 (T): -2.045 0.302 ----- -2.859 0.845 0.105 RESID 6 (I): 0.020 0.302 ----- -1.004 0.590 0.538 RESID 7 (K): 0.221 0.162 ----- -0.791 0.103 0.538 RESID 8 (L): 0.529 0.307 ----- 0.372 0.399 0.383 RESID 9 (A): -0.289 0.174 ----- 0.485 0.276 -0.109 RESID 10 (K): -1.772 0.079 ----- 0.472 -0.227 0.535 RESID 11 (F): 0.533 0.379 ----- -0.486 0.387 0.442 RESID 12 (L): 0.145 0.193 ----- 0.183 0.247 -0.234 RESID 13 (G): 1.308 ----- ----- 0.710 ----- 0.068 RESID 14 (G): -0.538 ----- ----- 1.670 ----- 0.788 RESID 15 (I): -0.532 0.103 ----- 0.498 -0.545 0.407 RESID 16 (V): -1.211 0.012 ----- 0.807 -0.612 -0.470 RESID 17 (R): -1.120 -0.061 ----- 1.405 0.606 0.384 RESID 18 (A): -1.193 0.253 ----- -0.243 0.084 0.457 RESID 19 (M): -0.872 0.208 ----- -0.555 0.921 0.231 RESID 20 (L): -1.181 0.267 ----- -1.339 0.657 0.663 RESID 21 (G): 0.555 ----- ----- -0.711 ----- -0.412 RESID 22 (S): -0.132 -0.062 ----- 0.986 0.105 0.013 RESID 23 (F): -2.414 0.415 ----- -2.086 0.070 0.077 RESID 24 (R): 3.817 0.426 ----- -0.885 1.447 0.110 RESID 25 (K): 1.999 0.097 ----- 0.747 -0.332 0.201 DATA CS_STAT_INFO N RMS: 1.425 ppm Count: 23 Average Difference: 0.324 +/- 1.419 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 25 Average Difference: -0.190 +/- 0.161 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: 1.157 ppm Count: 24 Average Difference: 0.238 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.611 ppm Count: 21 Average Difference: -0.338 +/- 0.522 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 23 Average Difference: -0.227 +/- 0.354 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 4.325 0.101 RESID 2 (K): CA 56.100 56.100 56.322 -0.222 RESID 2 (K): CB 33.300 33.300 33.443 -0.143 RESID 3 (F): N 120.310 120.310 122.568 -2.258 RESID 3 (F): HA 4.541 4.541 4.205 0.336 RESID 3 (F): CA 59.200 59.200 59.949 -0.749 RESID 3 (F): CB 39.500 39.500 37.741 1.759 RESID 3 (F): H 8.514 8.514 8.862 -0.348 RESID 4 (Y): N 118.370 118.370 120.377 -2.007 RESID 4 (Y): HA 4.463 4.463 4.106 0.357 RESID 4 (Y): CA 59.000 59.000 61.186 -2.186 RESID 4 (Y): CB 38.000 38.000 37.672 0.328 RESID 4 (Y): H 7.919 7.919 7.375 0.544 RESID 5 (T): N 115.210 115.210 117.517 -2.307 RESID 5 (T): HA 4.097 4.097 3.528 0.569 RESID 5 (T): CA 64.420 64.420 66.791 -2.371 RESID 5 (T): CB 69.000 69.000 68.502 0.498 RESID 5 (T): H 7.791 7.791 7.651 0.140 RESID 6 (I): N 121.450 121.450 121.413 0.037 RESID 6 (I): HA 3.941 3.941 3.647 0.294 RESID 6 (I): CA 63.700 63.700 65.203 -1.503 RESID 6 (I): CB 37.800 37.800 37.553 0.246 RESID 6 (I): H 8.075 8.075 7.484 0.591 RESID 7 (K): N 120.790 120.790 120.615 0.175 RESID 7 (K): HA 4.137 4.137 3.994 0.143 RESID 7 (K): CA 59.000 59.000 59.806 -0.806 RESID 7 (K): CB 32.500 32.500 32.540 -0.040 RESID 7 (K): H 7.960 7.960 7.662 0.298 RESID 8 (L): N 120.300 120.300 119.793 0.507 RESID 8 (L): HA 4.260 4.260 4.007 0.253 RESID 8 (L): CA 58.000 58.000 57.544 0.456 RESID 8 (L): CB 41.900 41.900 41.371 0.529 RESID 8 (L): H 8.230 8.230 7.969 0.261 RESID 9 (A): N 121.240 121.240 121.513 -0.273 RESID 9 (A): HA 4.055 4.055 3.853 0.202 RESID 9 (A): CA 55.900 55.900 55.464 0.436 RESID 9 (A): CB 18.200 18.200 17.867 0.333 RESID 9 (A): H 8.453 8.453 8.300 0.153 RESID 10 (K): N 117.500 117.500 119.678 -2.178 RESID 10 (K): HA 4.122 4.122 4.053 0.069 RESID 10 (K): CA 59.600 59.600 58.803 0.797 RESID 10 (K): CB 32.300 32.300 32.334 -0.034 RESID 10 (K): H 8.250 8.250 7.751 0.499 RESID 11 (F): N 121.010 121.010 120.343 0.667 RESID 11 (F): HA 4.521 4.521 4.173 0.348 RESID 11 (F): CA 60.600 60.600 61.151 -0.551 RESID 11 (F): CB 39.500 39.500 39.100 0.400 RESID 11 (F): H 8.190 8.190 7.757 0.433 RESID 12 (L): N 118.470 118.470 118.457 0.013 RESID 12 (L): HA 3.994 3.994 3.790 0.204 RESID 12 (L): CA 57.700 57.700 57.654 0.047 RESID 12 (L): CB 41.700 41.700 41.428 0.272 RESID 12 (L): H 8.697 8.697 8.933 -0.236 RESID 13 (G): N 106.150 106.150 106.019 0.131 RESID 13 (G): CA 47.600 47.600 47.206 0.394 RESID 13 (G): H 8.686 8.686 8.670 0.016 RESID 14 (G): N 108.600 108.600 109.925 -1.325 RESID 14 (G): CA 47.100 47.100 45.980 1.120 RESID 14 (G): H 8.050 8.050 7.513 0.537 RESID 15 (I): N 122.400 122.400 122.614 -0.214 RESID 15 (I): HA 3.813 3.813 3.716 0.096 RESID 15 (I): CA 64.500 64.500 64.459 0.041 RESID 15 (I): CB 37.400 37.400 37.905 -0.505 RESID 15 (I): H 7.764 7.764 7.246 0.518 RESID 16 (V): N 119.610 119.610 120.480 -0.870 RESID 16 (V): HA 3.625 3.625 3.583 0.042 RESID 16 (V): CA 67.300 67.300 66.726 0.574 RESID 16 (V): CB 31.300 31.300 31.398 -0.098 RESID 16 (V): H 8.133 8.133 8.764 -0.631 RESID 17 (R): N 118.380 118.380 119.789 -1.409 RESID 17 (R): HA 3.982 3.982 4.041 -0.059 RESID 17 (R): CA 60.100 60.100 58.559 1.541 RESID 17 (R): CB 30.100 30.100 29.470 0.630 RESID 17 (R): H 8.324 8.324 7.584 0.740 RESID 18 (A): N 121.190 121.190 122.472 -1.282 RESID 18 (A): HA 4.256 4.256 4.035 0.221 RESID 18 (A): CA 54.700 54.700 54.925 -0.225 RESID 18 (A): CB 18.100 18.100 18.056 0.044 RESID 18 (A): H 7.914 7.914 7.465 0.449 RESID 19 (M): N 117.090 117.090 117.989 -0.899 RESID 19 (M): HA 4.221 4.221 4.033 0.188 RESID 19 (M): CA 58.700 58.700 59.446 -0.746 RESID 19 (M): CB 33.500 33.500 32.640 0.860 RESID 19 (M): H 8.239 8.239 8.053 0.186 RESID 20 (L): N 117.790 117.790 117.998 -0.208 RESID 20 (L): HA 4.296 4.296 3.998 0.298 RESID 20 (L): CA 56.900 56.900 57.306 -0.406 RESID 20 (L): CB 41.800 41.800 41.516 0.284 RESID 20 (L): H 8.238 8.238 7.558 0.680 RESID 21 (G): N 105.850 105.850 104.974 0.876 RESID 21 (G): CA 46.300 46.300 46.842 -0.542 RESID 21 (G): H 8.036 8.036 8.278 -0.242 RESID 22 (S): N 115.100 115.100 117.236 -2.136 RESID 22 (S): HA 4.447 4.447 4.237 0.210 RESID 22 (S): CA 59.700 59.700 59.963 -0.263 RESID 22 (S): CB 63.700 63.700 63.251 0.449 RESID 22 (S): H 7.868 7.868 8.124 -0.256 RESID 23 (F): N 119.750 119.750 123.738 -3.988 RESID 23 (F): HA 4.656 4.656 4.227 0.429 RESID 23 (F): CA 58.100 58.100 60.556 -2.456 RESID 23 (F): CB 39.500 39.500 39.497 0.003 RESID 23 (F): H 7.855 7.855 7.421 0.434 RESID 24 (R): N 120.690 120.690 119.948 0.742 RESID 24 (R): HA 4.430 4.430 4.069 0.361 RESID 24 (R): CA 56.100 56.100 56.784 -0.684 RESID 24 (R): CB 31.200 31.200 29.410 1.790 RESID 24 (R): H 7.903 7.903 7.960 -0.057 RESID 25 (K): N 123.030 123.030 121.875 1.155 RESID 25 (K): HA 4.446 4.446 3.900 0.546 RESID 25 (K): CA 56.100 56.100 56.861 -0.761 RESID 25 (K): CB 33.300 33.300 30.661 2.639 RESID 25 (K): H 8.368 8.368 8.321 0.047 N HA C CA CB H RESID 3 (F): -2.258 0.336 ----- -0.749 1.759 -0.348 RESID 4 (Y): -2.007 0.357 ----- -2.186 0.328 0.544 RESID 5 (T): -2.307 0.569 ----- -2.371 0.498 0.140 RESID 6 (I): 0.037 0.294 ----- -1.503 0.246 0.591 RESID 7 (K): 0.175 0.143 ----- -0.806 -0.040 0.298 RESID 8 (L): 0.507 0.253 ----- 0.456 0.529 0.261 RESID 9 (A): -0.273 0.202 ----- 0.436 0.333 0.153 RESID 10 (K): -2.178 0.069 ----- 0.797 -0.034 0.499 RESID 11 (F): 0.667 0.348 ----- -0.551 0.400 0.433 RESID 12 (L): 0.013 0.204 ----- 0.047 0.272 -0.236 RESID 13 (G): 0.131 ----- ----- 0.394 ----- 0.016 RESID 14 (G): -1.325 ----- ----- 1.120 ----- 0.537 RESID 15 (I): -0.214 0.096 ----- 0.041 -0.505 0.518 RESID 16 (V): -0.870 0.042 ----- 0.574 -0.098 -0.631 RESID 17 (R): -1.409 -0.059 ----- 1.541 0.630 0.740 RESID 18 (A): -1.282 0.221 ----- -0.225 0.044 0.449 RESID 19 (M): -0.899 0.188 ----- -0.746 0.860 0.186 RESID 20 (L): -0.208 0.298 ----- -0.406 0.284 0.680 RESID 21 (G): 0.876 ----- ----- -0.542 ----- -0.242 RESID 22 (S): -2.136 0.210 ----- -0.263 0.449 -0.256 RESID 23 (F): -3.988 0.429 ----- -2.456 0.003 0.434 RESID 24 (R): 0.742 0.361 ----- -0.684 1.790 -0.057 RESID 25 (K): 1.155 0.546 ----- -0.761 2.639 0.047 DATA CS_STAT_INFO N RMS: 1.477 ppm Count: 23 Average Difference: 0.741 +/- 1.306 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 25 Average Difference: -0.243 +/- 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: 1.072 ppm Count: 24 Average Difference: 0.378 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 21 Average Difference: -0.488 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 23 Average Difference: -0.207 +/- 0.369 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.426 4.426 3.838 0.588 RESID 2 (K): CA 56.100 56.100 57.074 -0.974 RESID 2 (K): CB 33.300 33.300 32.464 0.836 RESID 3 (F): N 120.310 120.310 116.808 3.502 RESID 3 (F): HA 4.541 4.541 4.460 0.081 RESID 3 (F): CA 59.200 59.200 58.974 0.226 RESID 3 (F): CB 39.500 39.500 38.606 0.894 RESID 3 (F): H 8.514 8.514 8.846 -0.332 RESID 4 (Y): N 118.370 118.370 121.183 -2.813 RESID 4 (Y): HA 4.463 4.463 4.128 0.335 RESID 4 (Y): CA 59.000 59.000 61.736 -2.736 RESID 4 (Y): CB 38.000 38.000 38.139 -0.139 RESID 4 (Y): H 7.919 7.919 8.204 -0.285 RESID 5 (T): N 115.210 115.210 114.441 0.769 RESID 5 (T): HA 4.097 4.097 3.341 0.756 RESID 5 (T): CA 64.420 64.420 65.638 -1.218 RESID 5 (T): CB 69.000 69.000 67.954 1.046 RESID 5 (T): H 7.791 7.791 7.552 0.239 RESID 6 (I): N 121.450 121.450 122.120 -0.670 RESID 6 (I): HA 3.941 3.941 3.664 0.277 RESID 6 (I): CA 63.700 63.700 65.270 -1.570 RESID 6 (I): CB 37.800 37.800 37.552 0.248 RESID 6 (I): H 8.075 8.075 7.842 0.233 RESID 7 (K): N 120.790 120.790 120.690 0.100 RESID 7 (K): HA 4.137 4.137 4.020 0.117 RESID 7 (K): CA 59.000 59.000 59.866 -0.866 RESID 7 (K): CB 32.500 32.500 32.499 0.001 RESID 7 (K): H 7.960 7.960 7.946 0.014 RESID 8 (L): N 120.300 120.300 119.807 0.493 RESID 8 (L): HA 4.260 4.260 4.099 0.161 RESID 8 (L): CA 58.000 58.000 57.604 0.396 RESID 8 (L): CB 41.900 41.900 41.594 0.306 RESID 8 (L): H 8.230 8.230 8.130 0.100 RESID 9 (A): N 121.240 121.240 122.002 -0.762 RESID 9 (A): HA 4.055 4.055 3.853 0.202 RESID 9 (A): CA 55.900 55.900 55.549 0.351 RESID 9 (A): CB 18.200 18.200 18.024 0.176 RESID 9 (A): H 8.453 8.453 8.398 0.055 RESID 10 (K): N 117.500 117.500 118.954 -1.454 RESID 10 (K): HA 4.122 4.122 4.005 0.117 RESID 10 (K): CA 59.600 59.600 59.186 0.414 RESID 10 (K): CB 32.300 32.300 32.440 -0.140 RESID 10 (K): H 8.250 8.250 7.791 0.459 RESID 11 (F): N 121.010 121.010 121.056 -0.046 RESID 11 (F): HA 4.521 4.521 4.133 0.388 RESID 11 (F): CA 60.600 60.600 61.247 -0.647 RESID 11 (F): CB 39.500 39.500 39.095 0.405 RESID 11 (F): H 8.190 8.190 7.858 0.332 RESID 12 (L): N 118.470 118.470 118.244 0.226 RESID 12 (L): HA 3.994 3.994 3.787 0.207 RESID 12 (L): CA 57.700 57.700 57.644 0.056 RESID 12 (L): CB 41.700 41.700 41.448 0.252 RESID 12 (L): H 8.697 8.697 8.902 -0.205 RESID 13 (G): N 106.150 106.150 105.979 0.171 RESID 13 (G): CA 47.600 47.600 47.195 0.405 RESID 13 (G): H 8.686 8.686 8.472 0.214 RESID 14 (G): N 108.600 108.600 110.043 -1.443 RESID 14 (G): CA 47.100 47.100 46.038 1.062 RESID 14 (G): H 8.050 8.050 7.756 0.294 RESID 15 (I): N 122.400 122.400 122.698 -0.298 RESID 15 (I): HA 3.813 3.813 3.694 0.119 RESID 15 (I): CA 64.500 64.500 64.593 -0.093 RESID 15 (I): CB 37.400 37.400 37.889 -0.488 RESID 15 (I): H 7.764 7.764 7.321 0.443 RESID 16 (V): N 119.610 119.610 120.286 -0.676 RESID 16 (V): HA 3.625 3.625 3.699 -0.074 RESID 16 (V): CA 67.300 67.300 66.319 0.981 RESID 16 (V): CB 31.300 31.300 31.439 -0.139 RESID 16 (V): H 8.133 8.133 8.733 -0.600 RESID 17 (R): N 118.380 118.380 119.793 -1.413 RESID 17 (R): HA 3.982 3.982 4.053 -0.071 RESID 17 (R): CA 60.100 60.100 58.539 1.561 RESID 17 (R): CB 30.100 30.100 29.528 0.572 RESID 17 (R): H 8.324 8.324 7.549 0.775 RESID 18 (A): N 121.190 121.190 122.493 -1.303 RESID 18 (A): HA 4.256 4.256 4.035 0.221 RESID 18 (A): CA 54.700 54.700 54.961 -0.261 RESID 18 (A): CB 18.100 18.100 17.998 0.102 RESID 18 (A): H 7.914 7.914 7.551 0.363 RESID 19 (M): N 117.090 117.090 118.344 -1.254 RESID 19 (M): HA 4.221 4.221 4.044 0.177 RESID 19 (M): CA 58.700 58.700 59.426 -0.726 RESID 19 (M): CB 33.500 33.500 32.602 0.898 RESID 19 (M): H 8.239 8.239 8.198 0.041 RESID 20 (L): N 117.790 117.790 119.298 -1.508 RESID 20 (L): HA 4.296 4.296 4.140 0.156 RESID 20 (L): CA 56.900 56.900 57.906 -1.006 RESID 20 (L): CB 41.800 41.800 41.310 0.490 RESID 20 (L): H 8.238 8.238 7.721 0.517 RESID 21 (G): N 105.850 105.850 106.071 -0.221 RESID 21 (G): CA 46.300 46.300 46.642 -0.342 RESID 21 (G): H 8.036 8.036 8.355 -0.319 RESID 22 (S): N 115.100 115.100 116.952 -1.852 RESID 22 (S): HA 4.447 4.447 4.262 0.185 RESID 22 (S): CA 59.700 59.700 60.173 -0.473 RESID 22 (S): CB 63.700 63.700 63.707 -0.007 RESID 22 (S): H 7.868 7.868 8.009 -0.141 RESID 23 (F): N 119.750 119.750 124.917 -5.167 RESID 23 (F): HA 4.656 4.656 4.378 0.278 RESID 23 (F): CA 58.100 58.100 57.603 0.496 RESID 23 (F): CB 39.500 39.500 39.334 0.166 RESID 23 (F): H 7.855 7.855 7.767 0.088 RESID 24 (R): N 120.690 120.690 126.911 -6.221 RESID 24 (R): HA 4.430 4.430 4.170 0.260 RESID 24 (R): CA 56.100 56.100 55.741 0.359 RESID 24 (R): CB 31.200 31.200 30.668 0.532 RESID 24 (R): H 7.903 7.903 7.377 0.526 RESID 25 (K): N 123.030 123.030 122.304 0.726 RESID 25 (K): HA 4.446 4.446 4.386 0.060 RESID 25 (K): CA 56.100 56.100 56.057 0.043 RESID 25 (K): CB 33.300 33.300 32.479 0.821 RESID 25 (K): H 8.368 8.368 8.111 0.257 N HA C CA CB H RESID 3 (F): 3.502 0.081 ----- 0.226 0.894 -0.332 RESID 4 (Y): -2.813 0.335 ----- -2.736 -0.139 -0.285 RESID 5 (T): 0.769 0.756 ----- -1.218 1.046 0.239 RESID 6 (I): -0.670 0.277 ----- -1.570 0.248 0.233 RESID 7 (K): 0.100 0.117 ----- -0.866 0.001 0.014 RESID 8 (L): 0.493 0.161 ----- 0.396 0.306 0.100 RESID 9 (A): -0.762 0.202 ----- 0.351 0.176 0.055 RESID 10 (K): -1.454 0.117 ----- 0.414 -0.140 0.459 RESID 11 (F): -0.046 0.388 ----- -0.647 0.405 0.332 RESID 12 (L): 0.226 0.207 ----- 0.056 0.252 -0.205 RESID 13 (G): 0.171 ----- ----- 0.405 ----- 0.214 RESID 14 (G): -1.443 ----- ----- 1.062 ----- 0.294 RESID 15 (I): -0.298 0.119 ----- -0.093 -0.488 0.443 RESID 16 (V): -0.676 -0.074 ----- 0.981 -0.139 -0.600 RESID 17 (R): -1.413 -0.071 ----- 1.561 0.572 0.775 RESID 18 (A): -1.303 0.221 ----- -0.261 0.102 0.363 RESID 19 (M): -1.254 0.177 ----- -0.726 0.898 0.041 RESID 20 (L): -1.508 0.156 ----- -1.006 0.490 0.517 RESID 21 (G): -0.221 ----- ----- -0.342 ----- -0.319 RESID 22 (S): -1.852 0.185 ----- -0.473 -0.007 -0.141 RESID 23 (F): -5.167 0.278 ----- 0.496 0.166 0.088 RESID 24 (R): -6.221 0.260 ----- 0.359 0.532 0.526 RESID 25 (K): 0.726 0.060 ----- 0.043 0.821 0.257 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 23 Average Difference: 0.918 +/- 1.959 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 25 Average Difference: -0.217 +/- 0.180 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: 0.937 ppm Count: 24 Average Difference: 0.190 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.520 ppm Count: 21 Average Difference: -0.325 +/- 0.415 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 23 Average Difference: -0.133 +/- 0.333 ppm