For BMRB entry 19716: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 111.280 1.025 RESID 10 (G): CA 43.353 43.353 45.022 -1.669 RESID 10 (G): H 9.140 9.140 8.154 0.986 RESID 11 (D): N 119.718 119.718 128.579 -8.861 RESID 11 (D): HA 4.722 4.722 4.049 0.673 RESID 11 (D): CA 24.837 24.837 54.083 -29.246 RESID 11 (D): CB 39.011 39.011 41.224 -2.213 RESID 11 (D): H 8.373 8.373 8.352 0.021 RESID 12 (H): N 115.290 115.290 125.593 -10.303 RESID 12 (H): HA 4.561 4.561 4.611 -0.050 RESID 12 (H): CA 25.991 25.991 54.634 -28.643 RESID 12 (H): CB 30.491 30.491 31.031 -0.540 RESID 12 (H): H 7.261 7.261 7.623 -0.362 RESID 13 (W): N 117.667 117.667 124.521 -6.854 RESID 13 (W): HA 4.752 4.752 4.714 0.038 RESID 13 (W): CA 28.744 28.744 58.000 -29.256 RESID 13 (W): CB 30.138 30.138 30.194 -0.056 RESID 13 (W): H 8.357 8.357 8.697 -0.340 RESID 14 (T): N 120.635 120.635 117.255 3.380 RESID 14 (T): HA 5.329 5.329 4.550 0.779 RESID 14 (T): CA 37.987 37.987 63.226 -25.239 RESID 14 (T): CB 42.004 42.004 68.904 -26.900 RESID 14 (T): H 8.693 8.693 8.879 -0.186 RESID 15 (T): N 108.064 108.064 111.812 -3.748 RESID 15 (T): HA 4.097 4.097 4.493 -0.396 RESID 15 (T): CA 35.617 35.617 63.070 -27.453 RESID 15 (T): CB 40.878 40.878 71.003 -30.125 RESID 15 (T): H 7.737 7.737 7.734 0.003 RESID 16 (R): N 119.957 119.957 117.008 2.949 RESID 16 (R): HA 4.536 4.536 4.554 -0.018 RESID 16 (R): CA 26.031 26.031 55.190 -29.159 RESID 16 (R): CB 30.325 30.325 32.496 -2.171 RESID 16 (R): H 7.976 7.976 7.830 0.146 RESID 17 (C): N 125.729 125.729 119.189 6.540 RESID 17 (C): HA 4.016 4.016 4.180 -0.164 RESID 17 (C): CA 30.889 30.889 59.401 -28.512 RESID 17 (C): CB 31.916 31.916 24.718 7.199 RESID 17 (C): H 7.545 7.545 8.035 -0.490 RESID 18 (P): HA 4.316 4.316 4.314 0.002 RESID 18 (P): CA 35.877 35.877 62.622 -26.745 RESID 19 (Y): N 120.996 120.996 120.378 0.618 RESID 19 (Y): HA 4.752 4.752 4.427 0.325 RESID 19 (Y): CA 28.896 28.896 57.143 -28.247 RESID 19 (Y): CB 37.783 37.783 37.280 0.503 RESID 19 (Y): H 9.279 9.279 7.805 1.474 RESID 20 (K): N 120.532 120.532 114.776 5.756 RESID 20 (K): HA 4.097 4.097 4.415 -0.318 RESID 20 (K): CA 30.697 30.697 55.063 -24.366 RESID 20 (K): H 7.479 7.479 7.060 0.419 RESID 21 (D): N 118.943 118.943 120.870 -1.927 RESID 21 (D): HA 4.704 4.704 4.577 0.127 RESID 21 (D): CA 26.994 26.994 54.890 -27.896 RESID 21 (D): CB 40.932 40.932 41.352 -0.420 RESID 21 (D): H 8.541 8.541 8.825 -0.284 RESID 22 (T): N 112.397 112.397 113.283 -0.886 RESID 22 (T): HA 4.380 4.380 4.385 -0.005 RESID 22 (T): CA 34.443 34.443 64.872 -30.429 RESID 22 (T): CB 41.920 41.920 68.912 -26.992 RESID 22 (T): H 7.841 7.841 8.683 -0.842 RESID 23 (L): N 123.090 123.090 121.941 1.149 RESID 23 (L): HA 4.425 4.425 4.183 0.242 RESID 23 (L): CA 27.094 27.094 57.394 -30.300 RESID 23 (L): CB 42.538 42.538 41.838 0.700 RESID 23 (L): H 8.170 8.170 8.062 0.108 RESID 24 (G): N 108.963 108.963 107.155 1.808 RESID 24 (G): CA 44.638 44.638 43.963 0.675 RESID 24 (G): H 8.059 8.059 8.267 -0.208 N HA C CA CB H RESID 11 (D): -8.861 0.673 ----- -29.246 -2.213 0.021 RESID 12 (H): -10.303 -0.050 ----- -28.643 -0.540 -0.362 RESID 13 (W): -6.854 0.038 ----- -29.256 -0.056 -0.340 RESID 14 (T): 3.380 0.779 ----- -25.239 -26.900 -0.186 RESID 15 (T): -3.748 -0.396 ----- -27.453 -30.125 0.003 RESID 16 (R): 2.949 -0.018 ----- -29.159 -2.171 0.146 RESID 17 (C): 6.540 -0.164 ----- -28.512 7.199 -0.490 RESID 18 (P): ----- 0.002 ----- -26.745 ----- ----- RESID 19 (Y): 0.618 0.325 ----- -28.247 0.503 1.474 RESID 20 (K): 5.756 -0.318 ----- -24.366 ----- 0.419 RESID 21 (D): -1.927 0.127 ----- -27.896 -0.420 -0.284 RESID 22 (T): -0.886 -0.005 ----- -30.429 -26.992 -0.842 RESID 23 (L): 1.149 0.242 ----- -30.300 0.700 0.108 RESID 24 (G): 1.808 ----- ----- 0.675 ----- -0.208 DATA CS_STAT_INFO N RMS: 5.016 ppm Count: 14 Average Difference: 0.668 +/- 5.159 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 16 Average Difference: -0.043 +/- 0.354 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: 26.227 ppm Count: 15 Average Difference: 24.432 +/- 9.870 ppm DATA CS_STAT_INFO CB RMS: 14.840 ppm Count: 11 Average Difference: 7.365 +/- 13.512 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 14 Average Difference: -0.032 +/- 0.601 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 111.337 0.968 RESID 10 (G): CA 43.353 43.353 44.550 -1.197 RESID 10 (G): H 9.140 9.140 8.568 0.572 RESID 11 (D): N 119.718 119.718 126.620 -6.902 RESID 11 (D): HA 4.722 4.722 3.926 0.796 RESID 11 (D): CA 24.837 24.837 53.641 -28.804 RESID 11 (D): CB 39.011 39.011 41.103 -2.092 RESID 11 (D): H 8.373 8.373 8.279 0.094 RESID 12 (H): N 115.290 115.290 125.067 -9.777 RESID 12 (H): HA 4.561 4.561 4.633 -0.072 RESID 12 (H): CA 25.991 25.991 55.178 -29.188 RESID 12 (H): CB 30.491 30.491 31.623 -1.132 RESID 12 (H): H 7.261 7.261 7.312 -0.051 RESID 13 (W): N 117.667 117.667 126.885 -9.218 RESID 13 (W): HA 4.752 4.752 4.628 0.124 RESID 13 (W): CA 28.744 28.744 58.098 -29.354 RESID 13 (W): CB 30.138 30.138 29.551 0.587 RESID 13 (W): H 8.357 8.357 8.267 0.090 RESID 14 (T): N 120.635 120.635 115.632 5.003 RESID 14 (T): HA 5.329 5.329 4.543 0.786 RESID 14 (T): CA 37.987 37.987 62.854 -24.867 RESID 14 (T): CB 42.004 42.004 69.269 -27.265 RESID 14 (T): H 8.693 8.693 8.707 -0.014 RESID 15 (T): N 108.064 108.064 111.908 -3.844 RESID 15 (T): HA 4.097 4.097 4.415 -0.318 RESID 15 (T): CA 35.617 35.617 63.107 -27.490 RESID 15 (T): CB 40.878 40.878 70.289 -29.411 RESID 15 (T): H 7.737 7.737 7.749 -0.012 RESID 16 (R): N 119.957 119.957 117.308 2.649 RESID 16 (R): HA 4.536 4.536 4.501 0.035 RESID 16 (R): CA 26.031 26.031 54.650 -28.619 RESID 16 (R): CB 30.325 30.325 31.967 -1.642 RESID 16 (R): H 7.976 7.976 8.191 -0.214 RESID 17 (C): N 125.729 125.729 118.626 7.103 RESID 17 (C): HA 4.016 4.016 4.147 -0.131 RESID 17 (C): CA 30.889 30.889 59.351 -28.462 RESID 17 (C): CB 31.916 31.916 24.977 6.939 RESID 17 (C): H 7.545 7.545 8.132 -0.587 RESID 18 (P): HA 4.316 4.316 4.300 0.016 RESID 18 (P): CA 35.877 35.877 62.462 -26.585 RESID 19 (Y): N 120.996 120.996 122.371 -1.375 RESID 19 (Y): HA 4.752 4.752 4.438 0.314 RESID 19 (Y): CA 28.896 28.896 57.526 -28.630 RESID 19 (Y): CB 37.783 37.783 37.297 0.486 RESID 19 (Y): H 9.279 9.279 8.152 1.127 RESID 20 (K): N 120.532 120.532 116.518 4.014 RESID 20 (K): HA 4.097 4.097 4.368 -0.271 RESID 20 (K): CA 30.697 30.697 54.870 -24.173 RESID 20 (K): H 7.479 7.479 7.164 0.315 RESID 21 (D): N 118.943 118.943 120.595 -1.652 RESID 21 (D): HA 4.704 4.704 4.563 0.141 RESID 21 (D): CA 26.994 26.994 55.382 -28.388 RESID 21 (D): CB 40.932 40.932 41.381 -0.449 RESID 21 (D): H 8.541 8.541 8.970 -0.429 RESID 22 (T): N 112.397 112.397 112.813 -0.416 RESID 22 (T): HA 4.380 4.380 4.321 0.059 RESID 22 (T): CA 34.443 34.443 65.294 -30.851 RESID 22 (T): CB 41.920 41.920 68.729 -26.809 RESID 22 (T): H 7.841 7.841 8.656 -0.815 RESID 23 (L): N 123.090 123.090 124.328 -1.238 RESID 23 (L): HA 4.425 4.425 4.259 0.166 RESID 23 (L): CA 27.094 27.094 56.764 -29.670 RESID 23 (L): CB 42.538 42.538 41.582 0.956 RESID 23 (L): H 8.170 8.170 8.474 -0.304 RESID 24 (G): N 108.963 108.963 106.378 2.585 RESID 24 (G): CA 44.638 44.638 44.072 0.566 RESID 24 (G): H 8.059 8.059 7.402 0.657 N HA C CA CB H RESID 11 (D): -6.902 0.796 ----- -28.804 -2.092 0.094 RESID 12 (H): -9.777 -0.072 ----- -29.188 -1.132 -0.051 RESID 13 (W): -9.218 0.124 ----- -29.354 0.587 0.090 RESID 14 (T): 5.003 0.786 ----- -24.867 -27.265 -0.014 RESID 15 (T): -3.844 -0.318 ----- -27.490 -29.411 -0.012 RESID 16 (R): 2.649 0.035 ----- -28.619 -1.642 -0.214 RESID 17 (C): 7.103 -0.131 ----- -28.462 6.939 -0.587 RESID 18 (P): ----- 0.016 ----- -26.585 ----- ----- RESID 19 (Y): -1.375 0.314 ----- -28.630 0.486 1.127 RESID 20 (K): 4.014 -0.271 ----- -24.173 ----- 0.315 RESID 21 (D): -1.652 0.141 ----- -28.388 -0.449 -0.429 RESID 22 (T): -0.416 0.059 ----- -30.851 -26.809 -0.815 RESID 23 (L): -1.238 0.166 ----- -29.670 0.956 -0.304 RESID 24 (G): 2.585 ----- ----- 0.566 ----- 0.657 DATA CS_STAT_INFO N RMS: 5.039 ppm Count: 14 Average Difference: 0.864 +/- 5.152 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 16 Average Difference: -0.073 +/- 0.353 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: 26.200 ppm Count: 15 Average Difference: 24.381 +/- 9.930 ppm DATA CS_STAT_INFO CB RMS: 14.726 ppm Count: 11 Average Difference: 7.258 +/- 13.439 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 14 Average Difference: -0.031 +/- 0.516 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 110.056 2.249 RESID 10 (G): CA 43.353 43.353 44.887 -1.534 RESID 10 (G): H 9.140 9.140 8.140 1.000 RESID 11 (D): N 119.718 119.718 123.788 -4.070 RESID 11 (D): HA 4.722 4.722 3.652 1.070 RESID 11 (D): CA 24.837 24.837 53.696 -28.859 RESID 11 (D): CB 39.011 39.011 41.005 -1.994 RESID 11 (D): H 8.373 8.373 8.020 0.353 RESID 12 (H): N 115.290 115.290 125.339 -10.049 RESID 12 (H): HA 4.561 4.561 4.588 -0.027 RESID 12 (H): CA 25.991 25.991 55.167 -29.176 RESID 12 (H): CB 30.491 30.491 31.172 -0.681 RESID 12 (H): H 7.261 7.261 7.685 -0.424 RESID 13 (W): N 117.667 117.667 125.514 -7.847 RESID 13 (W): HA 4.752 4.752 4.803 -0.051 RESID 13 (W): CA 28.744 28.744 55.985 -27.241 RESID 13 (W): CB 30.138 30.138 30.960 -0.822 RESID 13 (W): H 8.357 8.357 8.756 -0.399 RESID 14 (T): N 120.635 120.635 118.482 2.153 RESID 14 (T): HA 5.329 5.329 4.433 0.896 RESID 14 (T): CA 37.987 37.987 63.850 -25.863 RESID 14 (T): CB 42.004 42.004 69.319 -27.315 RESID 14 (T): H 8.693 8.693 8.852 -0.159 RESID 15 (T): N 108.064 108.064 115.673 -7.609 RESID 15 (T): HA 4.097 4.097 4.182 -0.085 RESID 15 (T): CA 35.617 35.617 65.002 -29.385 RESID 15 (T): CB 40.878 40.878 70.207 -29.329 RESID 15 (T): H 7.737 7.737 8.332 -0.595 RESID 16 (R): N 119.957 119.957 112.626 7.331 RESID 16 (R): HA 4.536 4.536 4.526 0.010 RESID 16 (R): CA 26.031 26.031 55.023 -28.992 RESID 16 (R): CB 30.325 30.325 32.945 -2.620 RESID 16 (R): H 7.976 7.976 7.836 0.140 RESID 17 (C): N 125.729 125.729 119.919 5.810 RESID 17 (C): HA 4.016 4.016 4.042 -0.026 RESID 17 (C): CA 30.889 30.889 59.525 -28.636 RESID 17 (C): CB 31.916 31.916 24.642 7.274 RESID 17 (C): H 7.545 7.545 7.878 -0.333 RESID 18 (P): HA 4.316 4.316 4.324 -0.008 RESID 18 (P): CA 35.877 35.877 62.722 -26.845 RESID 19 (Y): N 120.996 120.996 120.366 0.630 RESID 19 (Y): HA 4.752 4.752 4.512 0.240 RESID 19 (Y): CA 28.896 28.896 57.147 -28.250 RESID 19 (Y): CB 37.783 37.783 37.131 0.652 RESID 19 (Y): H 9.279 9.279 8.067 1.212 RESID 20 (K): N 120.532 120.532 115.594 4.938 RESID 20 (K): HA 4.097 4.097 4.507 -0.410 RESID 20 (K): CA 30.697 30.697 55.281 -24.584 RESID 20 (K): H 7.479 7.479 7.066 0.413 RESID 21 (D): N 118.943 118.943 123.156 -4.213 RESID 21 (D): HA 4.704 4.704 4.582 0.122 RESID 21 (D): CA 26.994 26.994 54.471 -27.477 RESID 21 (D): CB 40.932 40.932 41.320 -0.388 RESID 21 (D): H 8.541 8.541 8.952 -0.411 RESID 22 (T): N 112.397 112.397 110.187 2.210 RESID 22 (T): HA 4.380 4.380 4.347 0.033 RESID 22 (T): CA 34.443 34.443 64.406 -29.963 RESID 22 (T): CB 41.920 41.920 68.952 -27.032 RESID 22 (T): H 7.841 7.841 8.666 -0.825 RESID 23 (L): N 123.090 123.090 120.691 2.399 RESID 23 (L): HA 4.425 4.425 4.239 0.186 RESID 23 (L): CA 27.094 27.094 56.623 -29.529 RESID 23 (L): CB 42.538 42.538 42.012 0.526 RESID 23 (L): H 8.170 8.170 7.914 0.256 RESID 24 (G): N 108.963 108.963 106.984 1.979 RESID 24 (G): CA 44.638 44.638 44.354 0.284 RESID 24 (G): H 8.059 8.059 8.210 -0.151 N HA C CA CB H RESID 11 (D): -4.070 1.070 ----- -28.859 -1.994 0.353 RESID 12 (H): -10.049 -0.027 ----- -29.176 -0.681 -0.424 RESID 13 (W): -7.847 -0.051 ----- -27.241 -0.822 -0.399 RESID 14 (T): 2.153 0.896 ----- -25.863 -27.315 -0.159 RESID 15 (T): -7.609 -0.085 ----- -29.385 -29.329 -0.595 RESID 16 (R): 7.331 0.010 ----- -28.992 -2.620 0.140 RESID 17 (C): 5.810 -0.026 ----- -28.636 7.274 -0.333 RESID 18 (P): ----- -0.008 ----- -26.845 ----- ----- RESID 19 (Y): 0.630 0.240 ----- -28.250 0.652 1.212 RESID 20 (K): 4.938 -0.410 ----- -24.584 ----- 0.413 RESID 21 (D): -4.213 0.122 ----- -27.477 -0.388 -0.411 RESID 22 (T): 2.210 0.033 ----- -29.963 -27.032 -0.825 RESID 23 (L): 2.399 0.186 ----- -29.529 0.526 0.256 RESID 24 (G): 1.979 ----- ----- 0.284 ----- -0.151 DATA CS_STAT_INFO N RMS: 5.287 ppm Count: 14 Average Difference: 0.292 +/- 5.478 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 16 Average Difference: -0.096 +/- 0.402 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: 26.165 ppm Count: 15 Average Difference: 24.403 +/- 9.770 ppm DATA CS_STAT_INFO CB RMS: 14.780 ppm Count: 11 Average Difference: 7.430 +/- 13.400 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 14 Average Difference: -0.005 +/- 0.592 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 112.206 0.099 RESID 10 (G): CA 43.353 43.353 45.087 -1.734 RESID 10 (G): H 9.140 9.140 8.261 0.879 RESID 11 (D): N 119.718 119.718 123.558 -3.840 RESID 11 (D): HA 4.722 4.722 4.031 0.691 RESID 11 (D): CA 24.837 24.837 53.754 -28.917 RESID 11 (D): CB 39.011 39.011 41.172 -2.161 RESID 11 (D): H 8.373 8.373 8.133 0.240 RESID 12 (H): N 115.290 115.290 124.166 -8.876 RESID 12 (H): HA 4.561 4.561 4.551 0.010 RESID 12 (H): CA 25.991 25.991 54.598 -28.607 RESID 12 (H): CB 30.491 30.491 31.291 -0.801 RESID 12 (H): H 7.261 7.261 7.293 -0.032 RESID 13 (W): N 117.667 117.667 125.073 -7.406 RESID 13 (W): HA 4.752 4.752 4.731 0.021 RESID 13 (W): CA 28.744 28.744 58.245 -29.501 RESID 13 (W): CB 30.138 30.138 29.730 0.408 RESID 13 (W): H 8.357 8.357 8.580 -0.223 RESID 14 (T): N 120.635 120.635 115.200 5.435 RESID 14 (T): HA 5.329 5.329 4.621 0.708 RESID 14 (T): CA 37.987 37.987 62.632 -24.645 RESID 14 (T): CB 42.004 42.004 69.323 -27.319 RESID 14 (T): H 8.693 8.693 8.663 0.030 RESID 15 (T): N 108.064 108.064 111.451 -3.387 RESID 15 (T): HA 4.097 4.097 4.505 -0.408 RESID 15 (T): CA 35.617 35.617 62.733 -27.116 RESID 15 (T): CB 40.878 40.878 70.874 -29.996 RESID 15 (T): H 7.737 7.737 7.693 0.044 RESID 16 (R): N 119.957 119.957 116.954 3.003 RESID 16 (R): HA 4.536 4.536 4.553 -0.017 RESID 16 (R): CA 26.031 26.031 55.254 -29.223 RESID 16 (R): CB 30.325 30.325 32.518 -2.193 RESID 16 (R): H 7.976 7.976 7.863 0.113 RESID 17 (C): N 125.729 125.729 119.091 6.638 RESID 17 (C): HA 4.016 4.016 4.046 -0.030 RESID 17 (C): CA 30.889 30.889 59.417 -28.528 RESID 17 (C): CB 31.916 31.916 24.835 7.081 RESID 17 (C): H 7.545 7.545 8.064 -0.519 RESID 18 (P): HA 4.316 4.316 4.287 0.029 RESID 18 (P): CA 35.877 35.877 63.231 -27.354 RESID 19 (Y): N 120.996 120.996 120.830 0.166 RESID 19 (Y): HA 4.752 4.752 4.565 0.187 RESID 19 (Y): CA 28.896 28.896 57.632 -28.736 RESID 19 (Y): CB 37.783 37.783 38.071 -0.288 RESID 19 (Y): H 9.279 9.279 7.578 1.701 RESID 20 (K): N 120.532 120.532 116.458 4.074 RESID 20 (K): HA 4.097 4.097 4.542 -0.445 RESID 20 (K): CA 30.697 30.697 55.200 -24.503 RESID 20 (K): H 7.479 7.479 7.366 0.113 RESID 21 (D): N 118.943 118.943 120.435 -1.492 RESID 21 (D): HA 4.704 4.704 4.650 0.054 RESID 21 (D): CA 26.994 26.994 54.804 -27.810 RESID 21 (D): CB 40.932 40.932 41.521 -0.589 RESID 21 (D): H 8.541 8.541 8.922 -0.381 RESID 22 (T): N 112.397 112.397 111.119 1.278 RESID 22 (T): HA 4.380 4.380 4.299 0.081 RESID 22 (T): CA 34.443 34.443 64.731 -30.288 RESID 22 (T): CB 41.920 41.920 68.779 -26.859 RESID 22 (T): H 7.841 7.841 8.758 -0.917 RESID 23 (L): N 123.090 123.090 119.988 3.102 RESID 23 (L): HA 4.425 4.425 4.186 0.239 RESID 23 (L): CA 27.094 27.094 56.593 -29.499 RESID 23 (L): CB 42.538 42.538 41.537 1.001 RESID 23 (L): H 8.170 8.170 8.379 -0.209 RESID 24 (G): N 108.963 108.963 104.771 4.192 RESID 24 (G): CA 44.638 44.638 43.831 0.807 RESID 24 (G): H 8.059 8.059 7.239 0.820 N HA C CA CB H RESID 11 (D): -3.840 0.691 ----- -28.917 -2.161 0.240 RESID 12 (H): -8.876 0.010 ----- -28.607 -0.801 -0.032 RESID 13 (W): -7.406 0.021 ----- -29.501 0.408 -0.223 RESID 14 (T): 5.435 0.708 ----- -24.645 -27.319 0.030 RESID 15 (T): -3.387 -0.408 ----- -27.116 -29.996 0.044 RESID 16 (R): 3.003 -0.017 ----- -29.223 -2.193 0.113 RESID 17 (C): 6.638 -0.030 ----- -28.528 7.081 -0.519 RESID 18 (P): ----- 0.029 ----- -27.354 ----- ----- RESID 19 (Y): 0.166 0.187 ----- -28.736 -0.288 1.701 RESID 20 (K): 4.074 -0.445 ----- -24.503 ----- 0.113 RESID 21 (D): -1.492 0.054 ----- -27.810 -0.589 -0.381 RESID 22 (T): 1.278 0.081 ----- -30.288 -26.859 -0.917 RESID 23 (L): 3.102 0.239 ----- -29.499 1.001 -0.209 RESID 24 (G): 4.192 ----- ----- 0.807 ----- 0.820 DATA CS_STAT_INFO N RMS: 4.553 ppm Count: 14 Average Difference: -0.213 +/- 4.719 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 16 Average Difference: -0.063 +/- 0.331 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: 26.172 ppm Count: 15 Average Difference: 24.377 +/- 9.859 ppm DATA CS_STAT_INFO CB RMS: 14.861 ppm Count: 11 Average Difference: 7.429 +/- 13.499 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 14 Average Difference: -0.118 +/- 0.655 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 110.618 1.687 RESID 10 (G): CA 43.353 43.353 45.174 -1.821 RESID 10 (G): H 9.140 9.140 8.395 0.745 RESID 11 (D): N 119.718 119.718 128.774 -9.056 RESID 11 (D): HA 4.722 4.722 4.519 0.203 RESID 11 (D): CA 24.837 24.837 53.898 -29.061 RESID 11 (D): CB 39.011 39.011 41.264 -2.252 RESID 11 (D): H 8.373 8.373 8.484 -0.111 RESID 12 (H): N 115.290 115.290 125.534 -10.244 RESID 12 (H): HA 4.561 4.561 4.698 -0.137 RESID 12 (H): CA 25.991 25.991 55.118 -29.127 RESID 12 (H): CB 30.491 30.491 31.022 -0.531 RESID 12 (H): H 7.261 7.261 7.937 -0.676 RESID 13 (W): N 117.667 117.667 124.842 -7.175 RESID 13 (W): HA 4.752 4.752 4.649 0.103 RESID 13 (W): CA 28.744 28.744 58.182 -29.438 RESID 13 (W): CB 30.138 30.138 30.270 -0.132 RESID 13 (W): H 8.357 8.357 8.666 -0.309 RESID 14 (T): N 120.635 120.635 117.738 2.897 RESID 14 (T): HA 5.329 5.329 4.542 0.787 RESID 14 (T): CA 37.987 37.987 62.664 -24.677 RESID 14 (T): CB 42.004 42.004 68.123 -26.119 RESID 14 (T): H 8.693 8.693 8.860 -0.167 RESID 15 (T): N 108.064 108.064 110.565 -2.501 RESID 15 (T): HA 4.097 4.097 4.552 -0.455 RESID 15 (T): CA 35.617 35.617 62.628 -27.011 RESID 15 (T): CB 40.878 40.878 70.395 -29.517 RESID 15 (T): H 7.737 7.737 8.050 -0.313 RESID 16 (R): N 119.957 119.957 117.645 2.312 RESID 16 (R): HA 4.536 4.536 4.543 -0.007 RESID 16 (R): CA 26.031 26.031 55.135 -29.104 RESID 16 (R): CB 30.325 30.325 32.535 -2.210 RESID 16 (R): H 7.976 7.976 7.915 0.061 RESID 17 (C): N 125.729 125.729 119.659 6.070 RESID 17 (C): HA 4.016 4.016 4.271 -0.255 RESID 17 (C): CA 30.889 30.889 59.535 -28.646 RESID 17 (C): CB 31.916 31.916 24.686 7.230 RESID 17 (C): H 7.545 7.545 8.032 -0.487 RESID 18 (P): HA 4.316 4.316 4.496 -0.180 RESID 18 (P): CA 35.877 35.877 62.470 -26.593 RESID 19 (Y): N 120.996 120.996 119.390 1.606 RESID 19 (Y): HA 4.752 4.752 4.519 0.233 RESID 19 (Y): CA 28.896 28.896 57.128 -28.232 RESID 19 (Y): CB 37.783 37.783 38.132 -0.349 RESID 19 (Y): H 9.279 9.279 7.760 1.519 RESID 20 (K): N 120.532 120.532 115.602 4.930 RESID 20 (K): HA 4.097 4.097 4.596 -0.499 RESID 20 (K): CA 30.697 30.697 55.463 -24.766 RESID 20 (K): H 7.479 7.479 7.364 0.115 RESID 21 (D): N 118.943 118.943 120.508 -1.565 RESID 21 (D): HA 4.704 4.704 4.586 0.118 RESID 21 (D): CA 26.994 26.994 55.198 -28.204 RESID 21 (D): CB 40.932 40.932 41.384 -0.452 RESID 21 (D): H 8.541 8.541 9.153 -0.612 RESID 22 (T): N 112.397 112.397 108.749 3.648 RESID 22 (T): HA 4.380 4.380 4.405 -0.025 RESID 22 (T): CA 34.443 34.443 64.088 -29.645 RESID 22 (T): CB 41.920 41.920 68.913 -26.993 RESID 22 (T): H 7.841 7.841 8.570 -0.729 RESID 23 (L): N 123.090 123.090 121.372 1.718 RESID 23 (L): HA 4.425 4.425 4.163 0.262 RESID 23 (L): CA 27.094 27.094 56.928 -29.834 RESID 23 (L): CB 42.538 42.538 41.932 0.606 RESID 23 (L): H 8.170 8.170 7.953 0.217 RESID 24 (G): N 108.963 108.963 106.798 2.165 RESID 24 (G): CA 44.638 44.638 44.178 0.460 RESID 24 (G): H 8.059 8.059 8.281 -0.222 N HA C CA CB H RESID 11 (D): -9.056 0.203 ----- -29.061 -2.252 -0.111 RESID 12 (H): -10.244 -0.137 ----- -29.127 -0.531 -0.676 RESID 13 (W): -7.175 0.103 ----- -29.438 -0.132 -0.309 RESID 14 (T): 2.897 0.787 ----- -24.677 -26.119 -0.167 RESID 15 (T): -2.501 -0.455 ----- -27.011 -29.517 -0.313 RESID 16 (R): 2.312 -0.007 ----- -29.104 -2.210 0.061 RESID 17 (C): 6.070 -0.255 ----- -28.646 7.230 -0.487 RESID 18 (P): ----- -0.180 ----- -26.593 ----- ----- RESID 19 (Y): 1.606 0.233 ----- -28.232 -0.349 1.519 RESID 20 (K): 4.930 -0.499 ----- -24.766 ----- 0.115 RESID 21 (D): -1.565 0.118 ----- -28.204 -0.452 -0.612 RESID 22 (T): 3.648 -0.025 ----- -29.645 -26.993 -0.729 RESID 23 (L): 1.718 0.262 ----- -29.834 0.606 0.217 RESID 24 (G): 2.165 ----- ----- 0.460 ----- -0.222 DATA CS_STAT_INFO N RMS: 4.989 ppm Count: 14 Average Difference: 0.251 +/- 5.170 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 16 Average Difference: 0.038 +/- 0.356 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: 26.142 ppm Count: 15 Average Difference: 24.380 +/- 9.767 ppm DATA CS_STAT_INFO CB RMS: 14.602 ppm Count: 11 Average Difference: 7.338 +/- 13.240 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 14 Average Difference: 0.069 +/- 0.604 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 115.349 -3.044 RESID 10 (G): CA 43.353 43.353 44.900 -1.546 RESID 10 (G): H 9.140 9.140 8.538 0.602 RESID 11 (D): N 119.718 119.718 127.798 -8.080 RESID 11 (D): HA 4.722 4.722 4.348 0.374 RESID 11 (D): CA 24.837 24.837 53.906 -29.069 RESID 11 (D): CB 39.011 39.011 41.887 -2.876 RESID 11 (D): H 8.373 8.373 8.033 0.340 RESID 12 (H): N 115.290 115.290 125.037 -9.747 RESID 12 (H): HA 4.561 4.561 4.624 -0.063 RESID 12 (H): CA 25.991 25.991 54.697 -28.706 RESID 12 (H): CB 30.491 30.491 31.272 -0.781 RESID 12 (H): H 7.261 7.261 7.706 -0.445 RESID 13 (W): N 117.667 117.667 125.160 -7.493 RESID 13 (W): HA 4.752 4.752 4.538 0.214 RESID 13 (W): CA 28.744 28.744 58.119 -29.375 RESID 13 (W): CB 30.138 30.138 30.130 0.008 RESID 13 (W): H 8.357 8.357 8.712 -0.355 RESID 14 (T): N 120.635 120.635 114.528 6.107 RESID 14 (T): HA 5.329 5.329 4.481 0.848 RESID 14 (T): CA 37.987 37.987 62.943 -24.956 RESID 14 (T): CB 42.004 42.004 69.495 -27.491 RESID 14 (T): H 8.693 8.693 8.750 -0.057 RESID 15 (T): N 108.064 108.064 111.856 -3.792 RESID 15 (T): HA 4.097 4.097 4.339 -0.242 RESID 15 (T): CA 35.617 35.617 63.108 -27.491 RESID 15 (T): CB 40.878 40.878 70.477 -29.599 RESID 15 (T): H 7.737 7.737 8.126 -0.389 RESID 16 (R): N 119.957 119.957 117.005 2.952 RESID 16 (R): HA 4.536 4.536 4.460 0.076 RESID 16 (R): CA 26.031 26.031 54.710 -28.679 RESID 16 (R): CB 30.325 30.325 32.388 -2.063 RESID 16 (R): H 7.976 7.976 8.155 -0.179 RESID 17 (C): N 125.729 125.729 118.819 6.910 RESID 17 (C): HA 4.016 4.016 4.096 -0.080 RESID 17 (C): CA 30.889 30.889 59.493 -28.604 RESID 17 (C): CB 31.916 31.916 24.990 6.926 RESID 17 (C): H 7.545 7.545 8.134 -0.589 RESID 18 (P): HA 4.316 4.316 4.320 -0.004 RESID 18 (P): CA 35.877 35.877 62.679 -26.802 RESID 19 (Y): N 120.996 120.996 117.137 3.859 RESID 19 (Y): HA 4.752 4.752 4.585 0.167 RESID 19 (Y): CA 28.896 28.896 57.030 -28.134 RESID 19 (Y): CB 37.783 37.783 37.596 0.187 RESID 19 (Y): H 9.279 9.279 7.674 1.605 RESID 20 (K): N 120.532 120.532 115.885 4.647 RESID 20 (K): HA 4.097 4.097 4.498 -0.401 RESID 20 (K): CA 30.697 30.697 55.079 -24.382 RESID 20 (K): H 7.479 7.479 7.172 0.307 RESID 21 (D): N 118.943 118.943 117.619 1.324 RESID 21 (D): HA 4.704 4.704 4.865 -0.161 RESID 21 (D): CA 26.994 26.994 53.688 -26.694 RESID 21 (D): CB 40.932 40.932 42.038 -1.106 RESID 21 (D): H 8.541 8.541 8.872 -0.331 RESID 22 (T): N 112.397 112.397 112.818 -0.421 RESID 22 (T): HA 4.380 4.380 4.455 -0.075 RESID 22 (T): CA 34.443 34.443 64.252 -29.809 RESID 22 (T): CB 41.920 41.920 68.879 -26.959 RESID 22 (T): H 7.841 7.841 8.662 -0.821 RESID 23 (L): N 123.090 123.090 122.650 0.440 RESID 23 (L): HA 4.425 4.425 4.237 0.188 RESID 23 (L): CA 27.094 27.094 57.324 -30.230 RESID 23 (L): CB 42.538 42.538 42.209 0.328 RESID 23 (L): H 8.170 8.170 7.899 0.271 RESID 24 (G): N 108.963 108.963 108.142 0.821 RESID 24 (G): CA 44.638 44.638 44.636 0.002 RESID 24 (G): H 8.059 8.059 7.933 0.126 N HA C CA CB H RESID 11 (D): -8.080 0.374 ----- -29.069 -2.876 0.340 RESID 12 (H): -9.747 -0.063 ----- -28.706 -0.781 -0.445 RESID 13 (W): -7.493 0.214 ----- -29.375 0.008 -0.355 RESID 14 (T): 6.107 0.848 ----- -24.956 -27.491 -0.057 RESID 15 (T): -3.792 -0.242 ----- -27.491 -29.599 -0.389 RESID 16 (R): 2.952 0.076 ----- -28.679 -2.063 -0.179 RESID 17 (C): 6.910 -0.080 ----- -28.604 6.926 -0.589 RESID 18 (P): ----- -0.004 ----- -26.802 ----- ----- RESID 19 (Y): 3.859 0.167 ----- -28.134 0.187 1.605 RESID 20 (K): 4.647 -0.401 ----- -24.382 ----- 0.307 RESID 21 (D): 1.324 -0.161 ----- -26.694 -1.106 -0.331 RESID 22 (T): -0.421 -0.075 ----- -29.809 -26.959 -0.821 RESID 23 (L): 0.440 0.188 ----- -30.230 0.328 0.271 RESID 24 (G): 0.821 ----- ----- 0.002 ----- 0.126 DATA CS_STAT_INFO N RMS: 5.163 ppm Count: 14 Average Difference: 0.394 +/- 5.342 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 16 Average Difference: -0.050 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 26.042 ppm Count: 15 Average Difference: 24.298 +/- 9.698 ppm DATA CS_STAT_INFO CB RMS: 14.836 ppm Count: 11 Average Difference: 7.584 +/- 13.373 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 14 Average Difference: -0.006 +/- 0.613 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 111.785 0.520 RESID 10 (G): CA 43.353 43.353 43.694 -0.341 RESID 10 (G): H 9.140 9.140 8.296 0.844 RESID 11 (D): N 119.718 119.718 126.969 -7.251 RESID 11 (D): HA 4.722 4.722 4.349 0.373 RESID 11 (D): CA 24.837 24.837 54.062 -29.225 RESID 11 (D): CB 39.011 39.011 41.042 -2.031 RESID 11 (D): H 8.373 8.373 8.209 0.164 RESID 12 (H): N 115.290 115.290 125.526 -10.236 RESID 12 (H): HA 4.561 4.561 4.640 -0.079 RESID 12 (H): CA 25.991 25.991 55.042 -29.051 RESID 12 (H): CB 30.491 30.491 31.000 -0.509 RESID 12 (H): H 7.261 7.261 7.803 -0.542 RESID 13 (W): N 117.667 117.667 125.833 -8.166 RESID 13 (W): HA 4.752 4.752 5.216 -0.464 RESID 13 (W): CA 28.744 28.744 56.470 -27.726 RESID 13 (W): CB 30.138 30.138 31.227 -1.089 RESID 13 (W): H 8.357 8.357 8.872 -0.515 RESID 14 (T): N 120.635 120.635 117.730 2.905 RESID 14 (T): HA 5.329 5.329 4.509 0.820 RESID 14 (T): CA 37.987 37.987 63.416 -25.429 RESID 14 (T): CB 42.004 42.004 69.352 -27.348 RESID 14 (T): H 8.693 8.693 8.709 -0.016 RESID 15 (T): N 108.064 108.064 112.339 -4.275 RESID 15 (T): HA 4.097 4.097 4.264 -0.167 RESID 15 (T): CA 35.617 35.617 63.942 -28.325 RESID 15 (T): CB 40.878 40.878 69.983 -29.105 RESID 15 (T): H 7.737 7.737 7.769 -0.032 RESID 16 (R): N 119.957 119.957 115.462 4.495 RESID 16 (R): HA 4.536 4.536 4.537 -0.001 RESID 16 (R): CA 26.031 26.031 55.215 -29.184 RESID 16 (R): CB 30.325 30.325 32.589 -2.264 RESID 16 (R): H 7.976 7.976 7.730 0.246 RESID 17 (C): N 125.729 125.729 118.840 6.889 RESID 17 (C): HA 4.016 4.016 4.209 -0.193 RESID 17 (C): CA 30.889 30.889 59.561 -28.672 RESID 17 (C): CB 31.916 31.916 24.704 7.212 RESID 17 (C): H 7.545 7.545 8.083 -0.538 RESID 18 (P): HA 4.316 4.316 4.267 0.049 RESID 18 (P): CA 35.877 35.877 62.944 -27.067 RESID 19 (Y): N 120.996 120.996 118.691 2.305 RESID 19 (Y): HA 4.752 4.752 4.515 0.237 RESID 19 (Y): CA 28.896 28.896 56.718 -27.822 RESID 19 (Y): CB 37.783 37.783 36.624 1.159 RESID 19 (Y): H 9.279 9.279 7.756 1.523 RESID 20 (K): N 120.532 120.532 116.582 3.950 RESID 20 (K): HA 4.097 4.097 4.354 -0.257 RESID 20 (K): CA 30.697 30.697 55.304 -24.608 RESID 20 (K): H 7.479 7.479 7.232 0.247 RESID 21 (D): N 118.943 118.943 120.239 -1.296 RESID 21 (D): HA 4.704 4.704 4.479 0.225 RESID 21 (D): CA 26.994 26.994 56.723 -29.729 RESID 21 (D): CB 40.932 40.932 40.959 -0.027 RESID 21 (D): H 8.541 8.541 9.179 -0.638 RESID 22 (T): N 112.397 112.397 105.636 6.761 RESID 22 (T): HA 4.380 4.380 4.672 -0.292 RESID 22 (T): CA 34.443 34.443 63.908 -29.465 RESID 22 (T): CB 41.920 41.920 68.907 -26.988 RESID 22 (T): H 7.841 7.841 8.263 -0.422 RESID 23 (L): N 123.090 123.090 123.666 -0.576 RESID 23 (L): HA 4.425 4.425 4.127 0.298 RESID 23 (L): CA 27.094 27.094 56.893 -29.799 RESID 23 (L): CB 42.538 42.538 41.928 0.610 RESID 23 (L): H 8.170 8.170 8.247 -0.077 RESID 24 (G): N 108.963 108.963 105.342 3.621 RESID 24 (G): CA 44.638 44.638 44.228 0.409 RESID 24 (G): H 8.059 8.059 7.912 0.147 N HA C CA CB H RESID 11 (D): -7.251 0.373 ----- -29.225 -2.031 0.164 RESID 12 (H): -10.236 -0.079 ----- -29.051 -0.509 -0.542 RESID 13 (W): -8.166 -0.464 ----- -27.726 -1.089 -0.515 RESID 14 (T): 2.905 0.820 ----- -25.429 -27.348 -0.016 RESID 15 (T): -4.275 -0.167 ----- -28.325 -29.105 -0.032 RESID 16 (R): 4.495 -0.001 ----- -29.184 -2.264 0.246 RESID 17 (C): 6.889 -0.193 ----- -28.672 7.212 -0.538 RESID 18 (P): ----- 0.049 ----- -27.067 ----- ----- RESID 19 (Y): 2.305 0.237 ----- -27.822 1.159 1.523 RESID 20 (K): 3.950 -0.257 ----- -24.608 ----- 0.247 RESID 21 (D): -1.296 0.225 ----- -29.729 -0.027 -0.638 RESID 22 (T): 6.761 -0.292 ----- -29.465 -26.988 -0.422 RESID 23 (L): -0.576 0.298 ----- -29.799 0.610 -0.077 RESID 24 (G): 3.621 ----- ----- 0.409 ----- 0.147 DATA CS_STAT_INFO N RMS: 5.348 ppm Count: 14 Average Difference: 0.025 +/- 5.550 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 16 Average Difference: -0.023 +/- 0.337 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: 26.258 ppm Count: 15 Average Difference: 24.402 +/- 10.036 ppm DATA CS_STAT_INFO CB RMS: 14.733 ppm Count: 11 Average Difference: 7.307 +/- 13.418 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 14 Average Difference: -0.028 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 109.287 3.018 RESID 10 (G): CA 43.353 43.353 45.391 -2.038 RESID 10 (G): H 9.140 9.140 8.237 0.903 RESID 11 (D): N 119.718 119.718 127.422 -7.704 RESID 11 (D): HA 4.722 4.722 4.659 0.063 RESID 11 (D): CA 24.837 24.837 53.195 -28.358 RESID 11 (D): CB 39.011 39.011 42.074 -3.063 RESID 11 (D): H 8.373 8.373 8.478 -0.105 RESID 12 (H): N 115.290 115.290 125.851 -10.561 RESID 12 (H): HA 4.561 4.561 4.677 -0.116 RESID 12 (H): CA 25.991 25.991 54.993 -29.003 RESID 12 (H): CB 30.491 30.491 31.103 -0.612 RESID 12 (H): H 7.261 7.261 8.064 -0.803 RESID 13 (W): N 117.667 117.667 125.285 -7.618 RESID 13 (W): HA 4.752 4.752 4.722 0.030 RESID 13 (W): CA 28.744 28.744 57.536 -28.792 RESID 13 (W): CB 30.138 30.138 30.268 -0.130 RESID 13 (W): H 8.357 8.357 8.673 -0.316 RESID 14 (T): N 120.635 120.635 119.592 1.043 RESID 14 (T): HA 5.329 5.329 4.485 0.844 RESID 14 (T): CA 37.987 37.987 63.101 -25.114 RESID 14 (T): CB 42.004 42.004 68.655 -26.651 RESID 14 (T): H 8.693 8.693 8.887 -0.194 RESID 15 (T): N 108.064 108.064 112.356 -4.292 RESID 15 (T): HA 4.097 4.097 4.411 -0.314 RESID 15 (T): CA 35.617 35.617 63.095 -27.478 RESID 15 (T): CB 40.878 40.878 70.746 -29.868 RESID 15 (T): H 7.737 7.737 7.868 -0.131 RESID 16 (R): N 119.957 119.957 116.212 3.745 RESID 16 (R): HA 4.536 4.536 4.541 -0.005 RESID 16 (R): CA 26.031 26.031 54.924 -28.893 RESID 16 (R): CB 30.325 30.325 32.864 -2.539 RESID 16 (R): H 7.976 7.976 7.968 0.008 RESID 17 (C): N 125.729 125.729 118.899 6.830 RESID 17 (C): HA 4.016 4.016 4.250 -0.234 RESID 17 (C): CA 30.889 30.889 59.495 -28.606 RESID 17 (C): CB 31.916 31.916 24.892 7.024 RESID 17 (C): H 7.545 7.545 8.022 -0.477 RESID 18 (P): HA 4.316 4.316 4.316 -0.000 RESID 18 (P): CA 35.877 35.877 63.257 -27.380 RESID 19 (Y): N 120.996 120.996 119.865 1.131 RESID 19 (Y): HA 4.752 4.752 4.610 0.142 RESID 19 (Y): CA 28.896 28.896 57.588 -28.692 RESID 19 (Y): CB 37.783 37.783 38.723 -0.940 RESID 19 (Y): H 9.279 9.279 7.401 1.878 RESID 20 (K): N 120.532 120.532 116.216 4.316 RESID 20 (K): HA 4.097 4.097 4.424 -0.327 RESID 20 (K): CA 30.697 30.697 55.229 -24.532 RESID 20 (K): H 7.479 7.479 7.458 0.021 RESID 21 (D): N 118.943 118.943 121.673 -2.730 RESID 21 (D): HA 4.704 4.704 4.551 0.153 RESID 21 (D): CA 26.994 26.994 55.314 -28.320 RESID 21 (D): CB 40.932 40.932 41.055 -0.123 RESID 21 (D): H 8.541 8.541 9.159 -0.618 RESID 22 (T): N 112.397 112.397 110.140 2.257 RESID 22 (T): HA 4.380 4.380 4.308 0.072 RESID 22 (T): CA 34.443 34.443 64.480 -30.037 RESID 22 (T): CB 41.920 41.920 68.912 -26.992 RESID 22 (T): H 7.841 7.841 8.623 -0.782 RESID 23 (L): N 123.090 123.090 124.287 -1.197 RESID 23 (L): HA 4.425 4.425 4.278 0.147 RESID 23 (L): CA 27.094 27.094 57.313 -30.219 RESID 23 (L): CB 42.538 42.538 41.880 0.658 RESID 23 (L): H 8.170 8.170 8.016 0.154 RESID 24 (G): N 108.963 108.963 107.196 1.767 RESID 24 (G): CA 44.638 44.638 44.417 0.221 RESID 24 (G): H 8.059 8.059 8.117 -0.058 N HA C CA CB H RESID 11 (D): -7.704 0.063 ----- -28.358 -3.063 -0.105 RESID 12 (H): -10.561 -0.116 ----- -29.003 -0.612 -0.803 RESID 13 (W): -7.618 0.030 ----- -28.792 -0.130 -0.316 RESID 14 (T): 1.043 0.844 ----- -25.114 -26.651 -0.194 RESID 15 (T): -4.292 -0.314 ----- -27.478 -29.868 -0.131 RESID 16 (R): 3.745 -0.005 ----- -28.893 -2.539 0.008 RESID 17 (C): 6.830 -0.234 ----- -28.606 7.024 -0.477 RESID 18 (P): ----- -0.000 ----- -27.380 ----- ----- RESID 19 (Y): 1.131 0.142 ----- -28.692 -0.940 1.878 RESID 20 (K): 4.316 -0.327 ----- -24.532 ----- 0.021 RESID 21 (D): -2.730 0.153 ----- -28.320 -0.123 -0.618 RESID 22 (T): 2.257 0.072 ----- -30.037 -26.992 -0.782 RESID 23 (L): -1.197 0.147 ----- -30.219 0.658 0.154 RESID 24 (G): 1.767 ----- ----- 0.221 ----- -0.058 DATA CS_STAT_INFO N RMS: 5.037 ppm Count: 14 Average Difference: 0.714 +/- 5.175 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 16 Average Difference: -0.061 +/- 0.306 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: 26.216 ppm Count: 15 Average Difference: 24.483 +/- 9.704 ppm DATA CS_STAT_INFO CB RMS: 14.764 ppm Count: 11 Average Difference: 7.567 +/- 13.297 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 14 Average Difference: 0.037 +/- 0.701 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 110.644 1.661 RESID 10 (G): CA 43.353 43.353 44.907 -1.554 RESID 10 (G): H 9.140 9.140 8.168 0.972 RESID 11 (D): N 119.718 119.718 129.111 -9.393 RESID 11 (D): HA 4.722 4.722 4.326 0.396 RESID 11 (D): CA 24.837 24.837 54.012 -29.175 RESID 11 (D): CB 39.011 39.011 41.450 -2.439 RESID 11 (D): H 8.373 8.373 8.374 -0.001 RESID 12 (H): N 115.290 115.290 125.752 -10.462 RESID 12 (H): HA 4.561 4.561 4.549 0.012 RESID 12 (H): CA 25.991 25.991 54.256 -28.265 RESID 12 (H): CB 30.491 30.491 30.587 -0.096 RESID 12 (H): H 7.261 7.261 7.506 -0.245 RESID 13 (W): N 117.667 117.667 125.539 -7.872 RESID 13 (W): HA 4.752 4.752 4.696 0.056 RESID 13 (W): CA 28.744 28.744 58.031 -29.287 RESID 13 (W): CB 30.138 30.138 30.357 -0.219 RESID 13 (W): H 8.357 8.357 8.682 -0.325 RESID 14 (T): N 120.635 120.635 117.130 3.505 RESID 14 (T): HA 5.329 5.329 4.512 0.817 RESID 14 (T): CA 37.987 37.987 62.805 -24.818 RESID 14 (T): CB 42.004 42.004 68.684 -26.680 RESID 14 (T): H 8.693 8.693 8.903 -0.210 RESID 15 (T): N 108.064 108.064 111.097 -3.033 RESID 15 (T): HA 4.097 4.097 4.404 -0.307 RESID 15 (T): CA 35.617 35.617 62.897 -27.280 RESID 15 (T): CB 40.878 40.878 70.418 -29.541 RESID 15 (T): H 7.737 7.737 8.131 -0.394 RESID 16 (R): N 119.957 119.957 116.902 3.055 RESID 16 (R): HA 4.536 4.536 4.548 -0.012 RESID 16 (R): CA 26.031 26.031 54.961 -28.930 RESID 16 (R): CB 30.325 30.325 33.072 -2.747 RESID 16 (R): H 7.976 7.976 8.049 -0.073 RESID 17 (C): N 125.729 125.729 119.755 5.974 RESID 17 (C): HA 4.016 4.016 4.259 -0.243 RESID 17 (C): CA 30.889 30.889 59.441 -28.552 RESID 17 (C): CB 31.916 31.916 24.807 7.109 RESID 17 (C): H 7.545 7.545 8.021 -0.476 RESID 18 (P): HA 4.316 4.316 4.455 -0.139 RESID 18 (P): CA 35.877 35.877 62.347 -26.470 RESID 19 (Y): N 120.996 120.996 119.312 1.684 RESID 19 (Y): HA 4.752 4.752 4.473 0.279 RESID 19 (Y): CA 28.896 28.896 56.946 -28.050 RESID 19 (Y): CB 37.783 37.783 37.820 -0.037 RESID 19 (Y): H 9.279 9.279 7.791 1.488 RESID 20 (K): N 120.532 120.532 115.009 5.523 RESID 20 (K): HA 4.097 4.097 4.319 -0.222 RESID 20 (K): CA 30.697 30.697 55.318 -24.620 RESID 20 (K): H 7.479 7.479 7.416 0.063 RESID 21 (D): N 118.943 118.943 120.498 -1.555 RESID 21 (D): HA 4.704 4.704 4.616 0.088 RESID 21 (D): CA 26.994 26.994 55.032 -28.038 RESID 21 (D): CB 40.932 40.932 41.501 -0.569 RESID 21 (D): H 8.541 8.541 8.902 -0.361 RESID 22 (T): N 112.397 112.397 108.642 3.755 RESID 22 (T): HA 4.380 4.380 4.316 0.064 RESID 22 (T): CA 34.443 34.443 64.433 -29.990 RESID 22 (T): CB 41.920 41.920 68.903 -26.983 RESID 22 (T): H 7.841 7.841 8.614 -0.773 RESID 23 (L): N 123.090 123.090 124.429 -1.339 RESID 23 (L): HA 4.425 4.425 4.171 0.254 RESID 23 (L): CA 27.094 27.094 57.913 -30.820 RESID 23 (L): CB 42.538 42.538 41.877 0.661 RESID 23 (L): H 8.170 8.170 8.162 0.008 RESID 24 (G): N 108.963 108.963 106.521 2.442 RESID 24 (G): CA 44.638 44.638 44.168 0.470 RESID 24 (G): H 8.059 8.059 8.110 -0.051 N HA C CA CB H RESID 11 (D): -9.393 0.396 ----- -29.175 -2.439 -0.001 RESID 12 (H): -10.462 0.012 ----- -28.265 -0.096 -0.245 RESID 13 (W): -7.872 0.056 ----- -29.287 -0.219 -0.325 RESID 14 (T): 3.505 0.817 ----- -24.818 -26.680 -0.210 RESID 15 (T): -3.033 -0.307 ----- -27.280 -29.541 -0.394 RESID 16 (R): 3.055 -0.012 ----- -28.930 -2.747 -0.073 RESID 17 (C): 5.974 -0.243 ----- -28.552 7.109 -0.476 RESID 18 (P): ----- -0.139 ----- -26.470 ----- ----- RESID 19 (Y): 1.684 0.279 ----- -28.050 -0.037 1.488 RESID 20 (K): 5.523 -0.222 ----- -24.620 ----- 0.063 RESID 21 (D): -1.555 0.088 ----- -28.038 -0.569 -0.361 RESID 22 (T): 3.755 0.064 ----- -29.990 -26.983 -0.773 RESID 23 (L): -1.339 0.254 ----- -30.820 0.661 0.008 RESID 24 (G): 2.442 ----- ----- 0.470 ----- -0.051 DATA CS_STAT_INFO N RMS: 5.254 ppm Count: 14 Average Difference: 0.432 +/- 5.434 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 16 Average Difference: -0.039 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 26.143 ppm Count: 15 Average Difference: 24.359 +/- 9.826 ppm DATA CS_STAT_INFO CB RMS: 14.701 ppm Count: 11 Average Difference: 7.413 +/- 13.315 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 14 Average Difference: 0.027 +/- 0.587 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 112.775 -0.470 RESID 10 (G): CA 43.353 43.353 44.928 -1.575 RESID 10 (G): H 9.140 9.140 8.046 1.094 RESID 11 (D): N 119.718 119.718 128.315 -8.597 RESID 11 (D): HA 4.722 4.722 4.433 0.289 RESID 11 (D): CA 24.837 24.837 54.263 -29.426 RESID 11 (D): CB 39.011 39.011 41.502 -2.491 RESID 11 (D): H 8.373 8.373 7.925 0.448 RESID 12 (H): N 115.290 115.290 124.597 -9.307 RESID 12 (H): HA 4.561 4.561 4.573 -0.012 RESID 12 (H): CA 25.991 25.991 55.233 -29.242 RESID 12 (H): CB 30.491 30.491 30.911 -0.420 RESID 12 (H): H 7.261 7.261 8.096 -0.835 RESID 13 (W): N 117.667 117.667 125.482 -7.815 RESID 13 (W): HA 4.752 4.752 4.710 0.042 RESID 13 (W): CA 28.744 28.744 57.677 -28.933 RESID 13 (W): CB 30.138 30.138 30.192 -0.054 RESID 13 (W): H 8.357 8.357 8.726 -0.369 RESID 14 (T): N 120.635 120.635 117.690 2.945 RESID 14 (T): HA 5.329 5.329 4.533 0.796 RESID 14 (T): CA 37.987 37.987 63.372 -25.385 RESID 14 (T): CB 42.004 42.004 68.175 -26.171 RESID 14 (T): H 8.693 8.693 8.763 -0.070 RESID 15 (T): N 108.064 108.064 111.996 -3.932 RESID 15 (T): HA 4.097 4.097 4.431 -0.334 RESID 15 (T): CA 35.617 35.617 62.954 -27.337 RESID 15 (T): CB 40.878 40.878 70.633 -29.755 RESID 15 (T): H 7.737 7.737 7.635 0.102 RESID 16 (R): N 119.957 119.957 116.874 3.083 RESID 16 (R): HA 4.536 4.536 4.507 0.029 RESID 16 (R): CA 26.031 26.031 54.897 -28.866 RESID 16 (R): CB 30.325 30.325 32.243 -1.919 RESID 16 (R): H 7.976 7.976 8.251 -0.275 RESID 17 (C): N 125.729 125.729 119.215 6.514 RESID 17 (C): HA 4.016 4.016 4.253 -0.237 RESID 17 (C): CA 30.889 30.889 59.453 -28.564 RESID 17 (C): CB 31.916 31.916 24.783 7.133 RESID 17 (C): H 7.545 7.545 8.128 -0.583 RESID 18 (P): HA 4.316 4.316 4.315 0.001 RESID 18 (P): CA 35.877 35.877 63.203 -27.326 RESID 19 (Y): N 120.996 120.996 120.424 0.572 RESID 19 (Y): HA 4.752 4.752 4.531 0.221 RESID 19 (Y): CA 28.896 28.896 57.188 -28.292 RESID 19 (Y): CB 37.783 37.783 37.571 0.212 RESID 19 (Y): H 9.279 9.279 7.938 1.341 RESID 20 (K): N 120.532 120.532 116.630 3.902 RESID 20 (K): HA 4.097 4.097 4.552 -0.455 RESID 20 (K): CA 30.697 30.697 55.062 -24.365 RESID 20 (K): H 7.479 7.479 7.027 0.452 RESID 21 (D): N 118.943 118.943 120.839 -1.896 RESID 21 (D): HA 4.704 4.704 4.677 0.027 RESID 21 (D): CA 26.994 26.994 54.943 -27.949 RESID 21 (D): CB 40.932 40.932 39.498 1.434 RESID 21 (D): H 8.541 8.541 9.527 -0.986 RESID 22 (T): N 112.397 112.397 112.638 -0.241 RESID 22 (T): HA 4.380 4.380 3.904 0.476 RESID 22 (T): CA 34.443 34.443 65.835 -31.392 RESID 22 (T): CB 41.920 41.920 67.227 -25.306 RESID 22 (T): H 7.841 7.841 8.364 -0.523 RESID 23 (L): N 123.090 123.090 124.589 -1.499 RESID 23 (L): HA 4.425 4.425 4.107 0.318 RESID 23 (L): CA 27.094 27.094 57.866 -30.772 RESID 23 (L): CB 42.538 42.538 42.131 0.407 RESID 23 (L): H 8.170 8.170 8.517 -0.347 RESID 24 (G): N 108.963 108.963 107.385 1.578 RESID 24 (G): CA 44.638 44.638 44.021 0.617 RESID 24 (G): H 8.059 8.059 8.252 -0.193 N HA C CA CB H RESID 11 (D): -8.597 0.289 ----- -29.426 -2.491 0.448 RESID 12 (H): -9.307 -0.012 ----- -29.242 -0.420 -0.835 RESID 13 (W): -7.815 0.042 ----- -28.933 -0.054 -0.369 RESID 14 (T): 2.945 0.796 ----- -25.385 -26.171 -0.070 RESID 15 (T): -3.932 -0.334 ----- -27.337 -29.755 0.102 RESID 16 (R): 3.083 0.029 ----- -28.866 -1.919 -0.275 RESID 17 (C): 6.514 -0.237 ----- -28.564 7.133 -0.583 RESID 18 (P): ----- 0.001 ----- -27.326 ----- ----- RESID 19 (Y): 0.572 0.221 ----- -28.292 0.212 1.341 RESID 20 (K): 3.902 -0.455 ----- -24.365 ----- 0.452 RESID 21 (D): -1.896 0.027 ----- -27.949 1.434 -0.986 RESID 22 (T): -0.241 0.476 ----- -31.392 -25.306 -0.523 RESID 23 (L): -1.499 0.318 ----- -30.772 0.407 -0.347 RESID 24 (G): 1.578 ----- ----- 0.617 ----- -0.193 DATA CS_STAT_INFO N RMS: 4.795 ppm Count: 14 Average Difference: 1.083 +/- 4.847 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 16 Average Difference: -0.073 +/- 0.331 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: 26.402 ppm Count: 15 Average Difference: 24.587 +/- 9.958 ppm DATA CS_STAT_INFO CB RMS: 14.378 ppm Count: 11 Average Difference: 6.994 +/- 13.175 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 14 Average Difference: 0.053 +/- 0.681 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 109.947 2.358 RESID 10 (G): CA 43.353 43.353 44.678 -1.325 RESID 10 (G): H 9.140 9.140 8.076 1.064 RESID 11 (D): N 119.718 119.718 129.441 -9.723 RESID 11 (D): HA 4.722 4.722 4.340 0.382 RESID 11 (D): CA 24.837 24.837 53.807 -28.971 RESID 11 (D): CB 39.011 39.011 41.254 -2.243 RESID 11 (D): H 8.373 8.373 8.511 -0.138 RESID 12 (H): N 115.290 115.290 125.446 -10.156 RESID 12 (H): HA 4.561 4.561 4.854 -0.293 RESID 12 (H): CA 25.991 25.991 54.872 -28.881 RESID 12 (H): CB 30.491 30.491 31.483 -0.992 RESID 12 (H): H 7.261 7.261 7.383 -0.122 RESID 13 (W): N 117.667 117.667 126.805 -9.138 RESID 13 (W): HA 4.752 4.752 4.609 0.143 RESID 13 (W): CA 28.744 28.744 58.442 -29.698 RESID 13 (W): CB 30.138 30.138 30.055 0.083 RESID 13 (W): H 8.357 8.357 8.022 0.335 RESID 14 (T): N 120.635 120.635 114.721 5.914 RESID 14 (T): HA 5.329 5.329 4.532 0.797 RESID 14 (T): CA 37.987 37.987 63.236 -25.249 RESID 14 (T): CB 42.004 42.004 69.488 -27.484 RESID 14 (T): H 8.693 8.693 8.738 -0.045 RESID 15 (T): N 108.064 108.064 111.246 -3.182 RESID 15 (T): HA 4.097 4.097 4.365 -0.268 RESID 15 (T): CA 35.617 35.617 63.663 -28.046 RESID 15 (T): CB 40.878 40.878 70.533 -29.655 RESID 15 (T): H 7.737 7.737 8.185 -0.448 RESID 16 (R): N 119.957 119.957 116.932 3.025 RESID 16 (R): HA 4.536 4.536 4.535 0.001 RESID 16 (R): CA 26.031 26.031 55.049 -29.018 RESID 16 (R): CB 30.325 30.325 32.132 -1.807 RESID 16 (R): H 7.976 7.976 8.166 -0.190 RESID 17 (C): N 125.729 125.729 117.516 8.213 RESID 17 (C): HA 4.016 4.016 4.155 -0.139 RESID 17 (C): CA 30.889 30.889 59.257 -28.368 RESID 17 (C): CB 31.916 31.916 24.836 7.080 RESID 17 (C): H 7.545 7.545 8.137 -0.592 RESID 18 (P): HA 4.316 4.316 4.354 -0.038 RESID 18 (P): CA 35.877 35.877 62.155 -26.278 RESID 19 (Y): N 120.996 120.996 118.481 2.515 RESID 19 (Y): HA 4.752 4.752 4.235 0.517 RESID 19 (Y): CA 28.896 28.896 57.060 -28.164 RESID 19 (Y): CB 37.783 37.783 36.329 1.454 RESID 19 (Y): H 9.279 9.279 8.171 1.108 RESID 20 (K): N 120.532 120.532 115.212 5.320 RESID 20 (K): HA 4.097 4.097 4.269 -0.172 RESID 20 (K): CA 30.697 30.697 55.091 -24.394 RESID 20 (K): H 7.479 7.479 7.344 0.135 RESID 21 (D): N 118.943 118.943 120.566 -1.623 RESID 21 (D): HA 4.704 4.704 4.680 0.024 RESID 21 (D): CA 26.994 26.994 54.843 -27.849 RESID 21 (D): CB 40.932 40.932 41.585 -0.653 RESID 21 (D): H 8.541 8.541 8.959 -0.418 RESID 22 (T): N 112.397 112.397 109.228 3.169 RESID 22 (T): HA 4.380 4.380 4.237 0.143 RESID 22 (T): CA 34.443 34.443 64.670 -30.227 RESID 22 (T): CB 41.920 41.920 68.871 -26.951 RESID 22 (T): H 7.841 7.841 8.517 -0.676 RESID 23 (L): N 123.090 123.090 122.832 0.258 RESID 23 (L): HA 4.425 4.425 4.140 0.285 RESID 23 (L): CA 27.094 27.094 57.023 -29.929 RESID 23 (L): CB 42.538 42.538 41.573 0.965 RESID 23 (L): H 8.170 8.170 8.331 -0.161 RESID 24 (G): N 108.963 108.963 104.351 4.612 RESID 24 (G): CA 44.638 44.638 43.679 0.959 RESID 24 (G): H 8.059 8.059 7.636 0.423 N HA C CA CB H RESID 11 (D): -9.723 0.382 ----- -28.971 -2.243 -0.138 RESID 12 (H): -10.156 -0.293 ----- -28.881 -0.992 -0.122 RESID 13 (W): -9.138 0.143 ----- -29.698 0.083 0.335 RESID 14 (T): 5.914 0.797 ----- -25.249 -27.484 -0.045 RESID 15 (T): -3.182 -0.268 ----- -28.046 -29.655 -0.448 RESID 16 (R): 3.025 0.001 ----- -29.018 -1.807 -0.190 RESID 17 (C): 8.213 -0.139 ----- -28.368 7.080 -0.592 RESID 18 (P): ----- -0.038 ----- -26.278 ----- ----- RESID 19 (Y): 2.515 0.517 ----- -28.164 1.454 1.108 RESID 20 (K): 5.320 -0.172 ----- -24.394 ----- 0.135 RESID 21 (D): -1.623 0.024 ----- -27.849 -0.653 -0.418 RESID 22 (T): 3.169 0.143 ----- -30.227 -26.951 -0.676 RESID 23 (L): 0.258 0.285 ----- -29.929 0.965 -0.161 RESID 24 (G): 4.612 ----- ----- 0.959 ----- 0.423 DATA CS_STAT_INFO N RMS: 5.838 ppm Count: 14 Average Difference: -0.112 +/- 6.057 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 16 Average Difference: -0.047 +/- 0.342 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: 26.195 ppm Count: 15 Average Difference: 24.363 +/- 9.963 ppm DATA CS_STAT_INFO CB RMS: 14.845 ppm Count: 11 Average Difference: 7.291 +/- 13.562 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 14 Average Difference: -0.020 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 111.176 1.129 RESID 10 (G): CA 43.353 43.353 43.535 -0.182 RESID 10 (G): H 9.140 9.140 8.351 0.789 RESID 11 (D): N 119.718 119.718 125.247 -5.529 RESID 11 (D): HA 4.722 4.722 4.052 0.670 RESID 11 (D): CA 24.837 24.837 53.760 -28.923 RESID 11 (D): CB 39.011 39.011 41.127 -2.116 RESID 11 (D): H 8.373 8.373 8.117 0.256 RESID 12 (H): N 115.290 115.290 125.750 -10.460 RESID 12 (H): HA 4.561 4.561 4.636 -0.075 RESID 12 (H): CA 25.991 25.991 55.114 -29.122 RESID 12 (H): CB 30.491 30.491 31.008 -0.517 RESID 12 (H): H 7.261 7.261 7.785 -0.524 RESID 13 (W): N 117.667 117.667 125.777 -8.110 RESID 13 (W): HA 4.752 4.752 4.794 -0.042 RESID 13 (W): CA 28.744 28.744 56.339 -27.595 RESID 13 (W): CB 30.138 30.138 30.920 -0.782 RESID 13 (W): H 8.357 8.357 8.773 -0.416 RESID 14 (T): N 120.635 120.635 118.438 2.197 RESID 14 (T): HA 5.329 5.329 4.445 0.884 RESID 14 (T): CA 37.987 37.987 63.819 -25.832 RESID 14 (T): CB 42.004 42.004 69.244 -27.240 RESID 14 (T): H 8.693 8.693 8.847 -0.154 RESID 15 (T): N 108.064 108.064 115.238 -7.174 RESID 15 (T): HA 4.097 4.097 4.208 -0.111 RESID 15 (T): CA 35.617 35.617 64.897 -29.280 RESID 15 (T): CB 40.878 40.878 70.236 -29.358 RESID 15 (T): H 7.737 7.737 8.276 -0.539 RESID 16 (R): N 119.957 119.957 112.727 7.230 RESID 16 (R): HA 4.536 4.536 4.640 -0.104 RESID 16 (R): CA 26.031 26.031 54.929 -28.898 RESID 16 (R): CB 30.325 30.325 32.894 -2.568 RESID 16 (R): H 7.976 7.976 7.789 0.187 RESID 17 (C): N 125.729 125.729 119.732 5.997 RESID 17 (C): HA 4.016 4.016 4.069 -0.053 RESID 17 (C): CA 30.889 30.889 59.473 -28.584 RESID 17 (C): CB 31.916 31.916 24.792 7.124 RESID 17 (C): H 7.545 7.545 7.969 -0.424 RESID 18 (P): HA 4.316 4.316 4.316 0.000 RESID 18 (P): CA 35.877 35.877 62.771 -26.894 RESID 19 (Y): N 120.996 120.996 119.347 1.649 RESID 19 (Y): HA 4.752 4.752 4.505 0.247 RESID 19 (Y): CA 28.896 28.896 57.162 -28.266 RESID 19 (Y): CB 37.783 37.783 36.952 0.831 RESID 19 (Y): H 9.279 9.279 7.825 1.454 RESID 20 (K): N 120.532 120.532 115.047 5.485 RESID 20 (K): HA 4.097 4.097 4.411 -0.314 RESID 20 (K): CA 30.697 30.697 55.093 -24.396 RESID 20 (K): H 7.479 7.479 7.154 0.325 RESID 21 (D): N 118.943 118.943 120.265 -1.322 RESID 21 (D): HA 4.704 4.704 4.704 -0.000 RESID 21 (D): CA 26.994 26.994 54.439 -27.445 RESID 21 (D): CB 40.932 40.932 41.578 -0.646 RESID 21 (D): H 8.541 8.541 9.210 -0.669 RESID 22 (T): N 112.397 112.397 114.624 -2.227 RESID 22 (T): HA 4.380 4.380 4.027 0.353 RESID 22 (T): CA 34.443 34.443 66.003 -31.560 RESID 22 (T): CB 41.920 41.920 68.185 -26.265 RESID 22 (T): H 7.841 7.841 8.843 -1.002 RESID 23 (L): N 123.090 123.090 124.658 -1.568 RESID 23 (L): HA 4.425 4.425 4.138 0.287 RESID 23 (L): CA 27.094 27.094 58.752 -31.658 RESID 23 (L): CB 42.538 42.538 41.775 0.763 RESID 23 (L): H 8.170 8.170 8.262 -0.092 RESID 24 (G): N 108.963 108.963 106.555 2.408 RESID 24 (G): CA 44.638 44.638 43.886 0.752 RESID 24 (G): H 8.059 8.059 7.708 0.351 N HA C CA CB H RESID 11 (D): -5.529 0.670 ----- -28.923 -2.116 0.256 RESID 12 (H): -10.460 -0.075 ----- -29.122 -0.517 -0.524 RESID 13 (W): -8.110 -0.042 ----- -27.595 -0.782 -0.416 RESID 14 (T): 2.197 0.884 ----- -25.832 -27.240 -0.154 RESID 15 (T): -7.174 -0.111 ----- -29.280 -29.358 -0.539 RESID 16 (R): 7.230 -0.104 ----- -28.898 -2.568 0.187 RESID 17 (C): 5.997 -0.053 ----- -28.584 7.124 -0.424 RESID 18 (P): ----- 0.000 ----- -26.894 ----- ----- RESID 19 (Y): 1.649 0.247 ----- -28.266 0.831 1.454 RESID 20 (K): 5.485 -0.314 ----- -24.396 ----- 0.325 RESID 21 (D): -1.322 -0.000 ----- -27.445 -0.646 -0.669 RESID 22 (T): -2.227 0.353 ----- -31.560 -26.265 -1.002 RESID 23 (L): -1.568 0.287 ----- -31.658 0.763 -0.092 RESID 24 (G): 2.408 ----- ----- 0.752 ----- 0.351 DATA CS_STAT_INFO N RMS: 5.341 ppm Count: 14 Average Difference: 0.735 +/- 5.490 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 16 Average Difference: -0.093 +/- 0.344 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: 26.448 ppm Count: 15 Average Difference: 24.525 +/- 10.246 ppm DATA CS_STAT_INFO CB RMS: 14.642 ppm Count: 11 Average Difference: 7.343 +/- 13.285 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 14 Average Difference: 0.033 +/- 0.648 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 113.213 -0.908 RESID 10 (G): CA 43.353 43.353 44.262 -0.909 RESID 10 (G): H 9.140 9.140 7.917 1.223 RESID 11 (D): N 119.718 119.718 129.823 -10.105 RESID 11 (D): HA 4.722 4.722 4.308 0.414 RESID 11 (D): CA 24.837 24.837 54.096 -29.259 RESID 11 (D): CB 39.011 39.011 40.769 -1.758 RESID 11 (D): H 8.373 8.373 7.962 0.411 RESID 12 (H): N 115.290 115.290 124.837 -9.547 RESID 12 (H): HA 4.561 4.561 4.633 -0.072 RESID 12 (H): CA 25.991 25.991 55.250 -29.259 RESID 12 (H): CB 30.491 30.491 31.635 -1.144 RESID 12 (H): H 7.261 7.261 8.032 -0.771 RESID 13 (W): N 117.667 117.667 124.541 -6.874 RESID 13 (W): HA 4.752 4.752 4.753 -0.001 RESID 13 (W): CA 28.744 28.744 57.346 -28.602 RESID 13 (W): CB 30.138 30.138 30.070 0.068 RESID 13 (W): H 8.357 8.357 8.406 -0.049 RESID 14 (T): N 120.635 120.635 114.628 6.007 RESID 14 (T): HA 5.329 5.329 4.484 0.845 RESID 14 (T): CA 37.987 37.987 62.841 -24.854 RESID 14 (T): CB 42.004 42.004 69.254 -27.250 RESID 14 (T): H 8.693 8.693 8.777 -0.084 RESID 15 (T): N 108.064 108.064 111.277 -3.213 RESID 15 (T): HA 4.097 4.097 4.383 -0.286 RESID 15 (T): CA 35.617 35.617 62.857 -27.240 RESID 15 (T): CB 40.878 40.878 70.487 -29.609 RESID 15 (T): H 7.737 7.737 8.220 -0.483 RESID 16 (R): N 119.957 119.957 117.842 2.115 RESID 16 (R): HA 4.536 4.536 4.538 -0.002 RESID 16 (R): CA 26.031 26.031 54.922 -28.891 RESID 16 (R): CB 30.325 30.325 32.023 -1.698 RESID 16 (R): H 7.976 7.976 8.296 -0.320 RESID 17 (C): N 125.729 125.729 119.124 6.605 RESID 17 (C): HA 4.016 4.016 4.124 -0.108 RESID 17 (C): CA 30.889 30.889 59.459 -28.570 RESID 17 (C): CB 31.916 31.916 25.073 6.843 RESID 17 (C): H 7.545 7.545 8.144 -0.599 RESID 18 (P): HA 4.316 4.316 4.335 -0.019 RESID 18 (P): CA 35.877 35.877 63.192 -27.315 RESID 19 (Y): N 120.996 120.996 119.016 1.980 RESID 19 (Y): HA 4.752 4.752 4.604 0.148 RESID 19 (Y): CA 28.896 28.896 57.730 -28.834 RESID 19 (Y): CB 37.783 37.783 38.284 -0.501 RESID 19 (Y): H 9.279 9.279 7.680 1.599 RESID 20 (K): N 120.532 120.532 117.444 3.088 RESID 20 (K): HA 4.097 4.097 4.461 -0.364 RESID 20 (K): CA 30.697 30.697 55.180 -24.483 RESID 20 (K): H 7.479 7.479 7.290 0.189 RESID 21 (D): N 118.943 118.943 122.375 -3.432 RESID 21 (D): HA 4.704 4.704 4.633 0.070 RESID 21 (D): CA 26.994 26.994 54.282 -27.288 RESID 21 (D): CB 40.932 40.932 39.241 1.691 RESID 21 (D): H 8.541 8.541 9.269 -0.728 RESID 22 (T): N 112.397 112.397 113.317 -0.920 RESID 22 (T): HA 4.380 4.380 3.838 0.542 RESID 22 (T): CA 34.443 34.443 65.310 -30.867 RESID 22 (T): CB 41.920 41.920 67.052 -25.132 RESID 22 (T): H 7.841 7.841 8.468 -0.627 RESID 23 (L): N 123.090 123.090 123.027 0.063 RESID 23 (L): HA 4.425 4.425 3.958 0.467 RESID 23 (L): CA 27.094 27.094 58.236 -31.142 RESID 23 (L): CB 42.538 42.538 41.897 0.641 RESID 23 (L): H 8.170 8.170 8.788 -0.618 RESID 24 (G): N 108.963 108.963 106.693 2.270 RESID 24 (G): CA 44.638 44.638 43.922 0.716 RESID 24 (G): H 8.059 8.059 8.072 -0.013 N HA C CA CB H RESID 11 (D): -10.105 0.414 ----- -29.259 -1.758 0.411 RESID 12 (H): -9.547 -0.072 ----- -29.259 -1.144 -0.771 RESID 13 (W): -6.874 -0.001 ----- -28.602 0.068 -0.049 RESID 14 (T): 6.007 0.845 ----- -24.854 -27.250 -0.084 RESID 15 (T): -3.213 -0.286 ----- -27.240 -29.609 -0.483 RESID 16 (R): 2.115 -0.002 ----- -28.891 -1.698 -0.320 RESID 17 (C): 6.605 -0.108 ----- -28.570 6.843 -0.599 RESID 18 (P): ----- -0.019 ----- -27.315 ----- ----- RESID 19 (Y): 1.980 0.148 ----- -28.834 -0.501 1.599 RESID 20 (K): 3.088 -0.364 ----- -24.483 ----- 0.189 RESID 21 (D): -3.432 0.070 ----- -27.288 1.691 -0.728 RESID 22 (T): -0.920 0.542 ----- -30.867 -25.132 -0.627 RESID 23 (L): 0.063 0.467 ----- -31.142 0.641 -0.618 RESID 24 (G): 2.270 ----- ----- 0.716 ----- -0.013 DATA CS_STAT_INFO N RMS: 5.121 ppm Count: 14 Average Difference: 0.919 +/- 5.227 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 16 Average Difference: -0.103 +/- 0.341 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: 26.314 ppm Count: 15 Average Difference: 24.453 +/- 10.061 ppm DATA CS_STAT_INFO CB RMS: 14.487 ppm Count: 11 Average Difference: 7.077 +/- 13.257 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 14 Average Difference: 0.062 +/- 0.724 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 110.793 1.512 RESID 10 (G): CA 43.353 43.353 44.980 -1.627 RESID 10 (G): H 9.140 9.140 8.043 1.097 RESID 11 (D): N 119.718 119.718 128.009 -8.291 RESID 11 (D): HA 4.722 4.722 4.825 -0.103 RESID 11 (D): CA 24.837 24.837 52.000 -27.163 RESID 11 (D): CB 39.011 39.011 43.008 -3.997 RESID 11 (D): H 8.373 8.373 8.472 -0.099 RESID 12 (H): N 115.290 115.290 125.204 -9.914 RESID 12 (H): HA 4.561 4.561 4.666 -0.105 RESID 12 (H): CA 25.991 25.991 54.947 -28.956 RESID 12 (H): CB 30.491 30.491 29.724 0.767 RESID 12 (H): H 7.261 7.261 8.169 -0.908 RESID 13 (W): N 117.667 117.667 128.582 -10.915 RESID 13 (W): HA 4.752 4.752 4.581 0.171 RESID 13 (W): CA 28.744 28.744 59.380 -30.636 RESID 13 (W): CB 30.138 30.138 29.951 0.187 RESID 13 (W): H 8.357 8.357 8.354 0.003 RESID 14 (T): N 120.635 120.635 114.131 6.504 RESID 14 (T): HA 5.329 5.329 4.446 0.883 RESID 14 (T): CA 37.987 37.987 62.925 -24.938 RESID 14 (T): CB 42.004 42.004 69.393 -27.389 RESID 14 (T): H 8.693 8.693 8.647 0.046 RESID 15 (T): N 108.064 108.064 112.518 -4.454 RESID 15 (T): HA 4.097 4.097 4.401 -0.303 RESID 15 (T): CA 35.617 35.617 62.972 -27.355 RESID 15 (T): CB 40.878 40.878 70.019 -29.141 RESID 15 (T): H 7.737 7.737 8.130 -0.393 RESID 16 (R): N 119.957 119.957 116.594 3.363 RESID 16 (R): HA 4.536 4.536 4.499 0.037 RESID 16 (R): CA 26.031 26.031 54.614 -28.582 RESID 16 (R): CB 30.325 30.325 31.929 -1.604 RESID 16 (R): H 7.976 7.976 8.114 -0.138 RESID 17 (C): N 125.729 125.729 118.428 7.301 RESID 17 (C): HA 4.016 4.016 4.173 -0.157 RESID 17 (C): CA 30.889 30.889 59.669 -28.780 RESID 17 (C): CB 31.916 31.916 24.881 7.035 RESID 17 (C): H 7.545 7.545 8.131 -0.586 RESID 18 (P): HA 4.316 4.316 4.247 0.069 RESID 18 (P): CA 35.877 35.877 62.497 -26.620 RESID 19 (Y): N 120.996 120.996 119.924 1.072 RESID 19 (Y): HA 4.752 4.752 4.902 -0.150 RESID 19 (Y): CA 28.896 28.896 56.314 -27.418 RESID 19 (Y): CB 37.783 37.783 37.057 0.726 RESID 19 (Y): H 9.279 9.279 7.778 1.501 RESID 20 (K): N 120.532 120.532 114.258 6.274 RESID 20 (K): HA 4.097 4.097 4.582 -0.485 RESID 20 (K): CA 30.697 30.697 55.315 -24.617 RESID 20 (K): H 7.479 7.479 7.166 0.313 RESID 21 (D): N 118.943 118.943 120.176 -1.233 RESID 21 (D): HA 4.704 4.704 4.661 0.043 RESID 21 (D): CA 26.994 26.994 55.075 -28.081 RESID 21 (D): CB 40.932 40.932 41.441 -0.509 RESID 21 (D): H 8.541 8.541 9.139 -0.598 RESID 22 (T): N 112.397 112.397 108.559 3.838 RESID 22 (T): HA 4.380 4.380 4.328 0.052 RESID 22 (T): CA 34.443 34.443 64.413 -29.970 RESID 22 (T): CB 41.920 41.920 69.044 -27.124 RESID 22 (T): H 7.841 7.841 8.383 -0.542 RESID 23 (L): N 123.090 123.090 119.403 3.687 RESID 23 (L): HA 4.425 4.425 4.049 0.376 RESID 23 (L): CA 27.094 27.094 57.117 -30.023 RESID 23 (L): CB 42.538 42.538 41.806 0.732 RESID 23 (L): H 8.170 8.170 8.272 -0.102 RESID 24 (G): N 108.963 108.963 105.146 3.817 RESID 24 (G): CA 44.638 44.638 43.761 0.877 RESID 24 (G): H 8.059 8.059 7.718 0.341 N HA C CA CB H RESID 11 (D): -8.291 -0.103 ----- -27.163 -3.997 -0.099 RESID 12 (H): -9.914 -0.105 ----- -28.956 0.767 -0.908 RESID 13 (W): -10.915 0.171 ----- -30.636 0.187 0.003 RESID 14 (T): 6.504 0.883 ----- -24.938 -27.389 0.046 RESID 15 (T): -4.454 -0.303 ----- -27.355 -29.141 -0.393 RESID 16 (R): 3.363 0.037 ----- -28.582 -1.604 -0.138 RESID 17 (C): 7.301 -0.157 ----- -28.780 7.035 -0.586 RESID 18 (P): ----- 0.069 ----- -26.620 ----- ----- RESID 19 (Y): 1.072 -0.150 ----- -27.418 0.726 1.501 RESID 20 (K): 6.274 -0.485 ----- -24.617 ----- 0.313 RESID 21 (D): -1.233 0.043 ----- -28.081 -0.509 -0.598 RESID 22 (T): 3.838 0.052 ----- -29.970 -27.124 -0.542 RESID 23 (L): 3.687 0.376 ----- -30.023 0.732 -0.102 RESID 24 (G): 3.817 ----- ----- 0.877 ----- 0.341 DATA CS_STAT_INFO N RMS: 5.977 ppm Count: 14 Average Difference: -0.183 +/- 6.200 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 16 Average Difference: 0.023 +/- 0.345 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: 26.062 ppm Count: 15 Average Difference: 24.259 +/- 9.858 ppm DATA CS_STAT_INFO CB RMS: 14.786 ppm Count: 11 Average Difference: 7.301 +/- 13.486 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 14 Average Difference: 0.005 +/- 0.661 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (G): N 112.305 112.305 112.374 -0.069 RESID 10 (G): CA 43.353 43.353 44.864 -1.511 RESID 10 (G): H 9.140 9.140 8.517 0.623 RESID 11 (D): N 119.718 119.718 128.914 -9.196 RESID 11 (D): HA 4.722 4.722 3.913 0.809 RESID 11 (D): CA 24.837 24.837 52.181 -27.344 RESID 11 (D): CB 39.011 39.011 41.335 -2.324 RESID 11 (D): H 8.373 8.373 8.396 -0.023 RESID 12 (H): N 115.290 115.290 124.301 -9.011 RESID 12 (H): HA 4.561 4.561 4.475 0.086 RESID 12 (H): CA 25.991 25.991 54.912 -28.921 RESID 12 (H): CB 30.491 30.491 30.822 -0.331 RESID 12 (H): H 7.261 7.261 7.401 -0.140 RESID 13 (W): N 117.667 117.667 126.143 -8.476 RESID 13 (W): HA 4.752 4.752 4.706 0.046 RESID 13 (W): CA 28.744 28.744 57.465 -28.721 RESID 13 (W): CB 30.138 30.138 30.992 -0.854 RESID 13 (W): H 8.357 8.357 8.652 -0.295 RESID 14 (T): N 120.635 120.635 114.475 6.160 RESID 14 (T): HA 5.329 5.329 4.473 0.856 RESID 14 (T): CA 37.987 37.987 63.534 -25.547 RESID 14 (T): CB 42.004 42.004 69.680 -27.676 RESID 14 (T): H 8.693 8.693 8.564 0.129 RESID 15 (T): N 108.064 108.064 115.579 -7.515 RESID 15 (T): HA 4.097 4.097 4.320 -0.223 RESID 15 (T): CA 35.617 35.617 64.101 -28.484 RESID 15 (T): CB 40.878 40.878 70.161 -29.283 RESID 15 (T): H 7.737 7.737 8.156 -0.419 RESID 16 (R): N 119.957 119.957 114.539 5.418 RESID 16 (R): HA 4.536 4.536 4.513 0.023 RESID 16 (R): CA 26.031 26.031 55.020 -28.989 RESID 16 (R): CB 30.325 30.325 33.010 -2.685 RESID 16 (R): H 7.976 7.976 7.876 0.100 RESID 17 (C): N 125.729 125.729 119.044 6.685 RESID 17 (C): HA 4.016 4.016 4.161 -0.145 RESID 17 (C): CA 30.889 30.889 59.416 -28.527 RESID 17 (C): CB 31.916 31.916 24.755 7.161 RESID 17 (C): H 7.545 7.545 8.009 -0.464 RESID 18 (P): HA 4.316 4.316 4.252 0.064 RESID 18 (P): CA 35.877 35.877 62.807 -26.930 RESID 19 (Y): N 120.996 120.996 118.862 2.134 RESID 19 (Y): HA 4.752 4.752 4.448 0.304 RESID 19 (Y): CA 28.896 28.896 56.837 -27.941 RESID 19 (Y): CB 37.783 37.783 36.743 1.040 RESID 19 (Y): H 9.279 9.279 7.824 1.455 RESID 20 (K): N 120.532 120.532 116.247 4.285 RESID 20 (K): HA 4.097 4.097 4.300 -0.203 RESID 20 (K): CA 30.697 30.697 55.324 -24.627 RESID 20 (K): H 7.479 7.479 6.969 0.510 RESID 21 (D): N 118.943 118.943 121.683 -2.740 RESID 21 (D): HA 4.704 4.704 4.610 0.094 RESID 21 (D): CA 26.994 26.994 54.752 -27.758 RESID 21 (D): CB 40.932 40.932 41.408 -0.477 RESID 21 (D): H 8.541 8.541 8.804 -0.263 RESID 22 (T): N 112.397 112.397 115.300 -2.903 RESID 22 (T): HA 4.380 4.380 4.231 0.149 RESID 22 (T): CA 34.443 34.443 66.338 -31.895 RESID 22 (T): CB 41.920 41.920 68.668 -26.748 RESID 22 (T): H 7.841 7.841 8.818 -0.977 RESID 23 (L): N 123.090 123.090 120.081 3.009 RESID 23 (L): HA 4.425 4.425 4.197 0.228 RESID 23 (L): CA 27.094 27.094 56.253 -29.159 RESID 23 (L): CB 42.538 42.538 41.476 1.062 RESID 23 (L): H 8.170 8.170 8.429 -0.259 RESID 24 (G): N 108.963 108.963 106.112 2.851 RESID 24 (G): CA 44.638 44.638 43.996 0.642 RESID 24 (G): H 8.059 8.059 7.463 0.596 N HA C CA CB H RESID 11 (D): -9.196 0.809 ----- -27.344 -2.324 -0.023 RESID 12 (H): -9.011 0.086 ----- -28.921 -0.331 -0.140 RESID 13 (W): -8.476 0.046 ----- -28.721 -0.854 -0.295 RESID 14 (T): 6.160 0.856 ----- -25.547 -27.676 0.129 RESID 15 (T): -7.515 -0.223 ----- -28.484 -29.283 -0.419 RESID 16 (R): 5.418 0.023 ----- -28.989 -2.685 0.100 RESID 17 (C): 6.685 -0.145 ----- -28.527 7.161 -0.464 RESID 18 (P): ----- 0.064 ----- -26.930 ----- ----- RESID 19 (Y): 2.134 0.304 ----- -27.941 1.040 1.455 RESID 20 (K): 4.285 -0.203 ----- -24.627 ----- 0.510 RESID 21 (D): -2.740 0.094 ----- -27.758 -0.477 -0.263 RESID 22 (T): -2.903 0.149 ----- -31.895 -26.748 -0.977 RESID 23 (L): 3.009 0.228 ----- -29.159 1.062 -0.259 RESID 24 (G): 2.851 ----- ----- 0.642 ----- 0.596 DATA CS_STAT_INFO N RMS: 5.745 ppm Count: 14 Average Difference: 0.669 +/- 5.922 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 16 Average Difference: -0.085 +/- 0.369 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: 26.179 ppm Count: 15 Average Difference: 24.381 +/- 9.870 ppm DATA CS_STAT_INFO CB RMS: 14.790 ppm Count: 11 Average Difference: 7.374 +/- 13.446 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 14 Average Difference: -0.041 +/- 0.602 ppm