For BMRB entry 17792: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.792 -1.221 RESID 2 (A): HA 4.281 4.281 4.563 -0.282 RESID 2 (A): CA 49.802 49.802 51.577 -1.775 RESID 2 (A): CB 16.473 16.473 20.211 -3.738 RESID 2 (A): H 8.594 8.594 8.333 0.261 RESID 3 (C): N 121.201 121.201 120.406 0.795 RESID 3 (C): HA 4.736 4.736 4.645 0.091 RESID 3 (C): CB 35.601 35.601 26.568 9.033 RESID 3 (C): H 8.550 8.550 8.467 0.083 RESID 4 (S): N 120.366 120.366 121.288 -0.922 RESID 4 (S): HA 4.559 4.559 4.498 0.061 RESID 4 (S): CA 54.669 54.669 57.504 -2.835 RESID 4 (S): CB 63.077 63.077 64.514 -1.437 RESID 4 (S): H 8.126 8.126 8.301 -0.175 RESID 5 (D): N 122.090 122.090 121.396 0.694 RESID 5 (D): HA 4.932 4.932 5.032 -0.100 RESID 5 (D): CA 51.830 51.830 54.203 -2.373 RESID 5 (D): CB 38.835 38.835 41.989 -3.154 RESID 5 (D): H 8.707 8.707 8.640 0.067 RESID 6 (R): N 125.097 125.097 122.528 2.569 RESID 6 (R): HA 4.244 4.244 4.568 -0.324 RESID 6 (R): CA 53.825 53.825 55.351 -1.526 RESID 6 (R): CB 29.208 29.208 30.528 -1.320 RESID 6 (R): H 8.480 8.480 8.656 -0.176 RESID 7 (A): N 121.251 121.251 124.970 -3.719 RESID 7 (A): HA 4.254 4.254 4.135 0.119 RESID 7 (A): CA 49.514 49.514 52.289 -2.775 RESID 7 (A): CB 16.497 16.497 19.598 -3.101 RESID 7 (A): H 8.014 8.014 7.841 0.173 RESID 8 (H): N 118.806 118.806 117.718 1.088 RESID 8 (H): HA 4.712 4.712 4.238 0.474 RESID 8 (H): CB 26.767 26.767 30.036 -3.269 RESID 8 (H): H 8.458 8.458 8.768 -0.310 RESID 9 (G): N 108.940 108.940 106.697 2.243 RESID 9 (G): CA 43.767 43.767 45.258 -1.491 RESID 9 (G): H 8.616 8.616 8.295 0.321 RESID 10 (H): N 119.951 119.951 120.868 -0.917 RESID 10 (H): HA 4.892 4.892 4.622 0.270 RESID 10 (H): CA 49.703 49.703 57.330 -7.627 RESID 10 (H): CB 25.474 25.474 29.828 -4.354 RESID 10 (H): H 8.997 8.997 8.786 0.211 RESID 11 (I): N 120.819 120.819 119.794 1.025 RESID 11 (I): HA 3.823 3.823 4.154 -0.331 RESID 11 (I): CA 61.927 61.927 64.374 -2.447 RESID 11 (I): CB 35.377 35.377 37.450 -2.073 RESID 11 (I): H 7.404 7.404 8.156 -0.752 RESID 12 (C): N 117.375 117.375 118.411 -1.036 RESID 12 (C): HA 4.340 4.340 4.273 0.067 RESID 12 (C): CA 55.303 55.303 61.552 -6.249 RESID 12 (C): CB 35.004 35.004 26.329 8.675 RESID 12 (C): H 8.477 8.477 7.963 0.514 RESID 13 (E): N 117.538 117.538 119.026 -1.488 RESID 13 (E): HA 3.913 3.913 4.071 -0.158 RESID 13 (E): CA 56.686 56.686 59.473 -2.787 RESID 13 (E): CB 25.207 25.207 29.191 -3.984 RESID 13 (E): H 8.220 8.220 7.780 0.440 RESID 14 (S): N 113.986 113.986 115.491 -1.505 RESID 14 (S): HA 4.168 4.168 4.158 0.010 RESID 14 (S): CA 58.728 58.728 61.280 -2.552 RESID 14 (S): CB 60.340 60.340 63.417 -3.077 RESID 14 (S): H 7.932 7.932 7.820 0.112 RESID 15 (F): N 117.940 117.940 117.685 0.255 RESID 15 (F): HA 4.930 4.930 4.753 0.177 RESID 15 (F): CA 54.651 54.651 56.594 -1.943 RESID 15 (F): CB 37.133 37.133 39.445 -2.312 RESID 15 (F): H 7.734 7.734 7.631 0.103 RESID 16 (K): N 120.428 120.428 123.135 -2.707 RESID 16 (K): HA 4.259 4.259 4.248 0.011 RESID 16 (K): CA 54.889 54.889 58.591 -3.702 RESID 16 (K): CB 29.491 29.491 32.489 -2.998 RESID 16 (K): H 7.117 7.117 7.671 -0.554 RESID 17 (S): N 116.771 116.771 115.088 1.683 RESID 17 (S): HA 4.147 4.147 4.329 -0.182 RESID 17 (S): CA 58.609 58.609 59.978 -1.369 RESID 17 (S): CB 59.470 59.470 62.531 -3.061 RESID 17 (S): H 8.678 8.678 8.800 -0.122 RESID 18 (F): N 119.572 119.572 118.246 1.326 RESID 18 (F): HA 4.695 4.695 4.750 -0.055 RESID 18 (F): CA 56.625 56.625 58.684 -2.059 RESID 18 (F): CB 35.901 35.901 39.078 -3.177 RESID 18 (F): H 8.507 8.507 7.559 0.948 RESID 19 (C): N 117.535 117.535 117.701 -0.166 RESID 19 (C): HA 4.172 4.172 4.337 -0.165 RESID 19 (C): CA 57.371 57.371 61.002 -3.631 RESID 19 (C): CB 36.687 36.687 26.291 10.396 RESID 19 (C): H 7.894 7.894 7.500 0.394 RESID 20 (K): N 115.591 115.591 117.212 -1.621 RESID 20 (K): HA 4.458 4.458 4.361 0.097 RESID 20 (K): CA 52.867 52.867 55.416 -2.549 RESID 20 (K): CB 29.268 29.268 31.711 -2.443 RESID 20 (K): H 8.115 8.115 7.804 0.311 RESID 21 (D): N 121.881 121.881 121.544 0.337 RESID 21 (D): HA 4.559 4.559 4.618 -0.059 RESID 21 (D): CA 52.081 52.081 53.797 -1.716 RESID 21 (D): CB 38.455 38.455 42.719 -4.264 RESID 21 (D): H 7.596 7.596 7.862 -0.266 RESID 22 (S): N 120.435 120.435 121.333 -0.898 RESID 22 (S): HA 4.455 4.455 4.402 0.053 RESID 22 (S): CA 56.233 56.233 59.255 -3.022 RESID 22 (S): CB 61.213 61.213 63.485 -2.272 RESID 22 (S): H 8.792 8.792 8.609 0.183 RESID 23 (G): N 110.742 110.742 110.001 0.741 RESID 23 (G): CA 41.701 41.701 43.436 -1.735 RESID 23 (G): H 8.466 8.466 7.871 0.595 RESID 24 (R): N 119.286 119.286 119.169 0.117 RESID 24 (R): HA 3.889 3.889 3.931 -0.042 RESID 24 (R): CA 54.760 54.760 59.307 -4.548 RESID 24 (R): H 8.493 8.493 8.613 -0.120 RESID 25 (N): N 117.272 117.272 118.865 -1.593 RESID 25 (N): HA 4.343 4.343 4.372 -0.029 RESID 25 (N): CA 53.132 53.132 56.202 -3.070 RESID 25 (N): CB 34.603 34.603 38.099 -3.496 RESID 25 (N): H 8.788 8.788 8.624 0.164 RESID 26 (G): N 109.133 109.133 108.420 0.713 RESID 26 (G): CA 44.495 44.495 46.950 -2.455 RESID 26 (G): H 7.876 7.876 7.813 0.063 RESID 27 (V): N 121.229 121.229 121.959 -0.730 RESID 27 (V): HA 3.452 3.452 3.553 -0.101 RESID 27 (V): CA 63.822 63.822 66.407 -2.585 RESID 27 (V): CB 29.230 29.230 31.241 -2.011 RESID 27 (V): H 7.706 7.706 7.640 0.066 RESID 28 (K): N 118.992 118.992 118.704 0.288 RESID 28 (K): HA 3.996 3.996 4.075 -0.079 RESID 28 (K): CA 56.538 56.538 58.464 -1.926 RESID 28 (K): CB 29.581 29.581 31.759 -2.179 RESID 28 (K): H 7.570 7.570 8.175 -0.605 RESID 29 (L): N 121.987 121.987 120.979 1.008 RESID 29 (L): HA 3.895 3.895 4.039 -0.144 RESID 29 (L): CA 56.570 56.570 57.964 -1.394 RESID 29 (L): CB 38.736 38.736 41.891 -3.155 RESID 29 (L): H 7.988 7.988 7.675 0.313 RESID 30 (R): N 116.858 116.858 116.969 -0.111 RESID 30 (R): HA 3.637 3.637 4.109 -0.472 RESID 30 (R): CA 57.969 57.969 58.896 -0.927 RESID 30 (R): CB 28.012 28.012 29.983 -1.971 RESID 30 (R): H 8.489 8.489 8.173 0.316 RESID 31 (A): N 116.693 116.693 122.516 -5.823 RESID 31 (A): HA 4.193 4.193 4.310 -0.117 RESID 31 (A): CA 51.444 51.444 54.371 -2.927 RESID 31 (A): CB 16.069 16.069 18.823 -2.754 RESID 31 (A): H 7.249 7.249 7.536 -0.287 RESID 32 (N): N 115.164 115.164 115.328 -0.164 RESID 32 (N): HA 4.839 4.839 4.696 0.143 RESID 32 (N): CA 52.348 52.348 55.055 -2.707 RESID 32 (N): CB 38.116 38.116 39.422 -1.306 RESID 32 (N): H 7.780 7.780 8.484 -0.704 RESID 33 (C): N 121.327 121.327 117.804 3.523 RESID 33 (C): HA 5.463 5.463 4.743 0.720 RESID 33 (C): CA 50.424 50.424 57.547 -7.123 RESID 33 (C): CB 35.893 35.893 26.759 9.134 RESID 33 (C): H 8.194 8.194 8.278 -0.084 RESID 34 (K): N 121.201 121.201 122.255 -1.054 RESID 34 (K): HA 3.694 3.694 4.186 -0.492 RESID 34 (K): CA 59.162 59.162 59.455 -0.293 RESID 34 (K): CB 31.024 31.024 31.978 -0.954 RESID 34 (K): H 8.935 8.935 8.273 0.662 RESID 35 (K): N 116.997 116.997 119.214 -2.217 RESID 35 (K): HA 4.103 4.103 4.315 -0.212 RESID 35 (K): CA 56.315 56.315 58.884 -2.569 RESID 35 (K): CB 30.038 30.038 32.575 -2.537 RESID 35 (K): H 7.471 7.471 7.519 -0.048 RESID 36 (T): N 125.069 125.069 115.943 9.126 RESID 36 (T): HA 3.786 3.786 4.060 -0.274 RESID 36 (T): CA 65.454 65.454 65.297 0.157 RESID 36 (T): CB 65.017 65.017 68.532 -3.515 RESID 36 (T): H 10.727 10.727 7.964 2.763 RESID 37 (C): N 113.289 113.289 117.395 -4.106 RESID 37 (C): HA 4.956 4.956 4.532 0.424 RESID 37 (C): CA 52.837 52.837 60.252 -7.415 RESID 37 (C): CB 32.133 32.133 28.050 4.083 RESID 37 (C): H 8.615 8.615 7.845 0.770 RESID 38 (G): N 110.197 110.197 108.114 2.083 RESID 38 (G): CA 44.374 44.374 45.053 -0.679 RESID 38 (G): H 8.025 8.025 7.875 0.150 RESID 39 (L): N 119.421 119.421 118.562 0.859 RESID 39 (L): HA 4.432 4.432 4.724 -0.292 RESID 39 (L): CA 52.036 52.036 54.083 -2.047 RESID 39 (L): CB 39.035 39.035 43.566 -4.531 RESID 39 (L): H 8.603 8.603 8.032 0.571 N HA C CA CB H RESID 3 (C): 0.795 0.091 ----- ----- 9.033 0.083 RESID 4 (S): -0.922 0.061 ----- -2.835 -1.437 -0.175 RESID 5 (D): 0.694 -0.100 ----- -2.373 -3.154 0.067 RESID 6 (R): 2.569 -0.324 ----- -1.526 -1.320 -0.176 RESID 7 (A): -3.719 0.119 ----- -2.775 -3.101 0.173 RESID 8 (H): 1.088 0.474 ----- ----- -3.269 -0.310 RESID 9 (G): 2.243 ----- ----- -1.491 ----- 0.321 RESID 10 (H): -0.917 0.270 ----- -7.627 -4.354 0.211 RESID 11 (I): 1.025 -0.331 ----- -2.447 -2.073 -0.752 RESID 12 (C): -1.036 0.067 ----- -6.249 8.675 0.514 RESID 13 (E): -1.488 -0.158 ----- -2.787 -3.984 0.440 RESID 14 (S): -1.505 0.010 ----- -2.552 -3.077 0.112 RESID 15 (F): 0.255 0.177 ----- -1.943 -2.312 0.103 RESID 16 (K): -2.707 0.011 ----- -3.702 -2.998 -0.554 RESID 17 (S): 1.683 -0.182 ----- -1.369 -3.061 -0.122 RESID 18 (F): 1.326 -0.055 ----- -2.059 -3.177 0.948 RESID 19 (C): -0.166 -0.165 ----- -3.631 10.396 0.394 RESID 20 (K): -1.621 0.097 ----- -2.549 -2.443 0.311 RESID 21 (D): 0.337 -0.059 ----- -1.716 -4.264 -0.266 RESID 22 (S): -0.898 0.053 ----- -3.022 -2.272 0.183 RESID 23 (G): 0.741 ----- ----- -1.735 ----- 0.595 RESID 24 (R): 0.117 -0.042 ----- -4.548 ----- -0.120 RESID 25 (N): -1.593 -0.029 ----- -3.070 -3.496 0.164 RESID 26 (G): 0.713 ----- ----- -2.455 ----- 0.063 RESID 27 (V): -0.730 -0.101 ----- -2.585 -2.011 0.066 RESID 28 (K): 0.288 -0.079 ----- -1.926 -2.179 -0.605 RESID 29 (L): 1.008 -0.144 ----- -1.394 -3.155 0.313 RESID 30 (R): -0.111 -0.472 ----- -0.927 -1.971 0.316 RESID 31 (A): -5.823 -0.117 ----- -2.927 -2.754 -0.287 RESID 32 (N): -0.164 0.143 ----- -2.707 -1.306 -0.704 RESID 33 (C): 3.523 0.720 ----- -7.123 9.134 -0.084 RESID 34 (K): -1.054 -0.492 ----- -0.293 -0.954 0.662 RESID 35 (K): -2.217 -0.212 ----- -2.569 -2.537 -0.048 RESID 36 (T): 9.126 -0.274 ----- 0.157 -3.515 2.763 RESID 37 (C): -4.106 0.424 ----- -7.415 4.083 0.770 RESID 38 (G): 2.083 ----- ----- -0.679 ----- 0.150 RESID 39 (L): 0.859 -0.292 ----- -2.047 -4.531 0.571 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 38 Average Difference: 0.040 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 42 Average Difference: 0.011 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.280 ppm Count: 36 Average Difference: 2.741 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 4.296 ppm Count: 33 Average Difference: 1.125 +/- 4.211 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 38 Average Difference: -0.167 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.638 -1.067 RESID 2 (A): HA 4.281 4.281 4.413 -0.132 RESID 2 (A): CA 49.802 49.802 52.025 -2.223 RESID 2 (A): CB 16.473 16.473 18.785 -2.312 RESID 2 (A): H 8.594 8.594 8.261 0.333 RESID 3 (C): N 121.201 121.201 123.353 -2.152 RESID 3 (C): HA 4.736 4.736 4.654 0.082 RESID 3 (C): CB 35.601 35.601 27.319 8.282 RESID 3 (C): H 8.550 8.550 8.579 -0.029 RESID 4 (S): N 120.366 120.366 120.816 -0.450 RESID 4 (S): HA 4.559 4.559 4.603 -0.044 RESID 4 (S): CA 54.669 54.669 58.116 -3.447 RESID 4 (S): CB 63.077 63.077 65.088 -2.011 RESID 4 (S): H 8.126 8.126 8.277 -0.151 RESID 5 (D): N 122.090 122.090 122.050 0.040 RESID 5 (D): HA 4.932 4.932 4.965 -0.033 RESID 5 (D): CA 51.830 51.830 54.360 -2.530 RESID 5 (D): CB 38.835 38.835 41.387 -2.552 RESID 5 (D): H 8.707 8.707 8.611 0.096 RESID 6 (R): N 125.097 125.097 122.982 2.115 RESID 6 (R): HA 4.244 4.244 4.588 -0.344 RESID 6 (R): CA 53.825 53.825 55.416 -1.591 RESID 6 (R): CB 29.208 29.208 30.383 -1.175 RESID 6 (R): H 8.480 8.480 8.572 -0.092 RESID 7 (A): N 121.251 121.251 124.504 -3.253 RESID 7 (A): HA 4.254 4.254 4.058 0.196 RESID 7 (A): CA 49.514 49.514 52.122 -2.608 RESID 7 (A): CB 16.497 16.497 19.637 -3.140 RESID 7 (A): H 8.014 8.014 7.923 0.091 RESID 8 (H): N 118.806 118.806 117.551 1.255 RESID 8 (H): HA 4.712 4.712 4.268 0.444 RESID 8 (H): CB 26.767 26.767 30.205 -3.438 RESID 8 (H): H 8.458 8.458 8.654 -0.196 RESID 9 (G): N 108.940 108.940 106.370 2.570 RESID 9 (G): CA 43.767 43.767 45.270 -1.503 RESID 9 (G): H 8.616 8.616 8.564 0.052 RESID 10 (H): N 119.951 119.951 122.464 -2.513 RESID 10 (H): HA 4.892 4.892 4.515 0.377 RESID 10 (H): CA 49.703 49.703 57.306 -7.603 RESID 10 (H): CB 25.474 25.474 29.279 -3.805 RESID 10 (H): H 8.997 8.997 8.640 0.356 RESID 11 (I): N 120.819 120.819 120.020 0.799 RESID 11 (I): HA 3.823 3.823 4.021 -0.198 RESID 11 (I): CA 61.927 61.927 64.887 -2.960 RESID 11 (I): CB 35.377 35.377 37.357 -1.980 RESID 11 (I): H 7.404 7.404 8.164 -0.760 RESID 12 (C): N 117.375 117.375 118.170 -0.795 RESID 12 (C): HA 4.340 4.340 4.295 0.045 RESID 12 (C): CA 55.303 55.303 61.418 -6.115 RESID 12 (C): CB 35.004 35.004 26.182 8.822 RESID 12 (C): H 8.477 8.477 7.909 0.568 RESID 13 (E): N 117.538 117.538 119.797 -2.259 RESID 13 (E): HA 3.913 3.913 4.014 -0.101 RESID 13 (E): CA 56.686 56.686 59.383 -2.697 RESID 13 (E): CB 25.207 25.207 29.335 -4.128 RESID 13 (E): H 8.220 8.220 7.733 0.487 RESID 14 (S): N 113.986 113.986 115.757 -1.771 RESID 14 (S): HA 4.168 4.168 4.045 0.123 RESID 14 (S): CA 58.728 58.728 60.778 -2.050 RESID 14 (S): CB 60.340 60.340 63.370 -3.030 RESID 14 (S): H 7.932 7.932 8.325 -0.393 RESID 15 (F): N 117.940 117.940 116.170 1.770 RESID 15 (F): HA 4.930 4.930 5.118 -0.188 RESID 15 (F): CA 54.651 54.651 56.485 -1.834 RESID 15 (F): CB 37.133 37.133 38.337 -1.204 RESID 15 (F): H 7.734 7.734 7.659 0.075 RESID 16 (K): N 120.428 120.428 121.454 -1.026 RESID 16 (K): HA 4.259 4.259 4.342 -0.083 RESID 16 (K): CA 54.889 54.889 59.339 -4.450 RESID 16 (K): CB 29.491 29.491 32.308 -2.817 RESID 16 (K): H 7.117 7.117 7.588 -0.471 RESID 17 (S): N 116.771 116.771 115.747 1.024 RESID 17 (S): HA 4.147 4.147 4.342 -0.195 RESID 17 (S): CA 58.609 58.609 60.445 -1.836 RESID 17 (S): CB 59.470 59.470 62.588 -3.118 RESID 17 (S): H 8.678 8.678 8.709 -0.031 RESID 18 (F): N 119.572 119.572 118.695 0.877 RESID 18 (F): HA 4.695 4.695 4.814 -0.119 RESID 18 (F): CA 56.625 56.625 58.036 -1.411 RESID 18 (F): CB 35.901 35.901 38.854 -2.953 RESID 18 (F): H 8.507 8.507 7.635 0.872 RESID 19 (C): N 117.535 117.535 118.815 -1.280 RESID 19 (C): HA 4.172 4.172 4.282 -0.110 RESID 19 (C): CA 57.371 57.371 61.368 -3.997 RESID 19 (C): CB 36.687 36.687 26.801 9.886 RESID 19 (C): H 7.894 7.894 7.504 0.390 RESID 20 (K): N 115.591 115.591 116.967 -1.376 RESID 20 (K): HA 4.458 4.458 4.434 0.024 RESID 20 (K): CA 52.867 52.867 55.252 -2.385 RESID 20 (K): CB 29.268 29.268 31.680 -2.412 RESID 20 (K): H 8.115 8.115 7.967 0.148 RESID 21 (D): N 121.881 121.881 122.262 -0.381 RESID 21 (D): HA 4.559 4.559 4.587 -0.028 RESID 21 (D): CA 52.081 52.081 54.538 -2.457 RESID 21 (D): CB 38.455 38.455 41.993 -3.538 RESID 21 (D): H 7.596 7.596 7.759 -0.163 RESID 22 (S): N 120.435 120.435 121.468 -1.033 RESID 22 (S): HA 4.455 4.455 4.470 -0.015 RESID 22 (S): CA 56.233 56.233 58.782 -2.549 RESID 22 (S): CB 61.213 61.213 61.853 -0.640 RESID 22 (S): H 8.792 8.792 8.710 0.082 RESID 23 (G): N 110.742 110.742 108.951 1.791 RESID 23 (G): CA 41.701 41.701 45.040 -3.339 RESID 23 (G): H 8.466 8.466 7.848 0.618 RESID 24 (R): N 119.286 119.286 120.197 -0.911 RESID 24 (R): HA 3.889 3.889 3.905 -0.016 RESID 24 (R): CA 54.760 54.760 59.892 -5.132 RESID 24 (R): H 8.493 8.493 8.756 -0.263 RESID 25 (N): N 117.272 117.272 117.612 -0.340 RESID 25 (N): HA 4.343 4.343 4.399 -0.056 RESID 25 (N): CA 53.132 53.132 56.314 -3.182 RESID 25 (N): CB 34.603 34.603 37.688 -3.085 RESID 25 (N): H 8.788 8.788 8.731 0.057 RESID 26 (G): N 109.133 109.133 107.838 1.295 RESID 26 (G): CA 44.495 44.495 46.791 -2.296 RESID 26 (G): H 7.876 7.876 7.483 0.393 RESID 27 (V): N 121.229 121.229 122.508 -1.279 RESID 27 (V): HA 3.452 3.452 3.472 -0.020 RESID 27 (V): CA 63.822 63.822 66.468 -2.646 RESID 27 (V): CB 29.230 29.230 31.732 -2.502 RESID 27 (V): H 7.706 7.706 7.895 -0.189 RESID 28 (K): N 118.992 118.992 119.122 -0.130 RESID 28 (K): HA 3.996 3.996 4.043 -0.047 RESID 28 (K): CA 56.538 56.538 59.516 -2.978 RESID 28 (K): CB 29.581 29.581 32.111 -2.530 RESID 28 (K): H 7.570 7.570 8.168 -0.598 RESID 29 (L): N 121.987 121.987 119.904 2.083 RESID 29 (L): HA 3.895 3.895 4.094 -0.199 RESID 29 (L): CA 56.570 56.570 57.661 -1.091 RESID 29 (L): CB 38.736 38.736 41.919 -3.183 RESID 29 (L): H 7.988 7.988 7.241 0.747 RESID 30 (R): N 116.858 116.858 117.304 -0.446 RESID 30 (R): HA 3.637 3.637 4.068 -0.431 RESID 30 (R): CA 57.969 57.969 59.041 -1.072 RESID 30 (R): CB 28.012 28.012 29.950 -1.938 RESID 30 (R): H 8.489 8.489 8.174 0.315 RESID 31 (A): N 116.693 116.693 122.365 -5.672 RESID 31 (A): HA 4.193 4.193 4.287 -0.094 RESID 31 (A): CA 51.444 51.444 54.456 -3.012 RESID 31 (A): CB 16.069 16.069 18.752 -2.683 RESID 31 (A): H 7.249 7.249 7.538 -0.289 RESID 32 (N): N 115.164 115.164 115.171 -0.007 RESID 32 (N): HA 4.839 4.839 4.696 0.143 RESID 32 (N): CA 52.348 52.348 54.941 -2.593 RESID 32 (N): CB 38.116 38.116 39.309 -1.193 RESID 32 (N): H 7.780 7.780 8.179 -0.399 RESID 33 (C): N 121.327 121.327 117.827 3.500 RESID 33 (C): HA 5.463 5.463 4.807 0.656 RESID 33 (C): CA 50.424 50.424 57.364 -6.940 RESID 33 (C): CB 35.893 35.893 26.929 8.964 RESID 33 (C): H 8.194 8.194 8.358 -0.164 RESID 34 (K): N 121.201 121.201 121.784 -0.583 RESID 34 (K): HA 3.694 3.694 4.189 -0.495 RESID 34 (K): CA 59.162 59.162 59.605 -0.443 RESID 34 (K): CB 31.024 31.024 32.168 -1.144 RESID 34 (K): H 8.935 8.935 8.066 0.869 RESID 35 (K): N 116.997 116.997 118.613 -1.616 RESID 35 (K): HA 4.103 4.103 4.337 -0.234 RESID 35 (K): CA 56.315 56.315 58.033 -1.718 RESID 35 (K): CB 30.038 30.038 32.199 -2.161 RESID 35 (K): H 7.471 7.471 7.756 -0.285 RESID 36 (T): N 125.069 125.069 115.671 9.398 RESID 36 (T): HA 3.786 3.786 4.087 -0.301 RESID 36 (T): CA 65.454 65.454 65.373 0.081 RESID 36 (T): CB 65.017 65.017 69.022 -4.005 RESID 36 (T): H 10.727 10.727 7.931 2.796 RESID 37 (C): N 113.289 113.289 116.171 -2.882 RESID 37 (C): HA 4.956 4.956 4.569 0.387 RESID 37 (C): CA 52.837 52.837 59.352 -6.515 RESID 37 (C): CB 32.133 32.133 28.811 3.322 RESID 37 (C): H 8.615 8.615 7.747 0.868 RESID 38 (G): N 110.197 110.197 109.064 1.133 RESID 38 (G): CA 44.374 44.374 45.244 -0.870 RESID 38 (G): H 8.025 8.025 7.467 0.558 RESID 39 (L): N 119.421 119.421 119.800 -0.379 RESID 39 (L): HA 4.432 4.432 4.669 -0.237 RESID 39 (L): CA 52.036 52.036 54.271 -2.235 RESID 39 (L): CB 39.035 39.035 43.695 -4.660 RESID 39 (L): H 8.603 8.603 8.020 0.583 N HA C CA CB H RESID 3 (C): -2.152 0.082 ----- ----- 8.282 -0.029 RESID 4 (S): -0.450 -0.044 ----- -3.447 -2.011 -0.151 RESID 5 (D): 0.040 -0.033 ----- -2.530 -2.552 0.096 RESID 6 (R): 2.115 -0.344 ----- -1.591 -1.175 -0.092 RESID 7 (A): -3.253 0.196 ----- -2.608 -3.140 0.091 RESID 8 (H): 1.255 0.444 ----- ----- -3.438 -0.196 RESID 9 (G): 2.570 ----- ----- -1.503 ----- 0.052 RESID 10 (H): -2.513 0.377 ----- -7.603 -3.805 0.356 RESID 11 (I): 0.799 -0.198 ----- -2.960 -1.980 -0.760 RESID 12 (C): -0.795 0.045 ----- -6.115 8.822 0.568 RESID 13 (E): -2.259 -0.101 ----- -2.697 -4.128 0.487 RESID 14 (S): -1.771 0.123 ----- -2.050 -3.030 -0.393 RESID 15 (F): 1.770 -0.188 ----- -1.834 -1.204 0.075 RESID 16 (K): -1.026 -0.083 ----- -4.450 -2.817 -0.471 RESID 17 (S): 1.024 -0.195 ----- -1.836 -3.118 -0.031 RESID 18 (F): 0.877 -0.119 ----- -1.411 -2.953 0.872 RESID 19 (C): -1.280 -0.110 ----- -3.997 9.886 0.390 RESID 20 (K): -1.376 0.024 ----- -2.385 -2.412 0.148 RESID 21 (D): -0.381 -0.028 ----- -2.457 -3.538 -0.163 RESID 22 (S): -1.033 -0.015 ----- -2.549 -0.640 0.082 RESID 23 (G): 1.791 ----- ----- -3.339 ----- 0.618 RESID 24 (R): -0.911 -0.016 ----- -5.132 ----- -0.263 RESID 25 (N): -0.340 -0.056 ----- -3.182 -3.085 0.057 RESID 26 (G): 1.295 ----- ----- -2.296 ----- 0.393 RESID 27 (V): -1.279 -0.020 ----- -2.646 -2.502 -0.189 RESID 28 (K): -0.130 -0.047 ----- -2.978 -2.530 -0.598 RESID 29 (L): 2.083 -0.199 ----- -1.091 -3.183 0.747 RESID 30 (R): -0.446 -0.431 ----- -1.072 -1.938 0.315 RESID 31 (A): -5.672 -0.094 ----- -3.012 -2.683 -0.289 RESID 32 (N): -0.007 0.143 ----- -2.593 -1.193 -0.399 RESID 33 (C): 3.500 0.656 ----- -6.940 8.964 -0.164 RESID 34 (K): -0.583 -0.495 ----- -0.443 -1.144 0.869 RESID 35 (K): -1.616 -0.234 ----- -1.718 -2.161 -0.285 RESID 36 (T): 9.398 -0.301 ----- 0.081 -4.005 2.796 RESID 37 (C): -2.882 0.387 ----- -6.515 3.322 0.868 RESID 38 (G): 1.133 ----- ----- -0.870 ----- 0.558 RESID 39 (L): -0.379 -0.237 ----- -2.235 -4.660 0.583 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 38 Average Difference: 0.104 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 42 Average Difference: 0.009 +/- 0.240 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: 3.331 ppm Count: 36 Average Difference: 2.840 +/- 1.765 ppm DATA CS_STAT_INFO CB RMS: 4.098 ppm Count: 33 Average Difference: 1.032 +/- 4.027 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 38 Average Difference: -0.181 +/- 0.605 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 122.597 0.974 RESID 2 (A): HA 4.281 4.281 4.504 -0.223 RESID 2 (A): CA 49.802 49.802 51.611 -1.809 RESID 2 (A): CB 16.473 16.473 19.773 -3.300 RESID 2 (A): H 8.594 8.594 8.246 0.348 RESID 3 (C): N 121.201 121.201 120.346 0.855 RESID 3 (C): HA 4.736 4.736 4.629 0.107 RESID 3 (C): CB 35.601 35.601 27.520 8.081 RESID 3 (C): H 8.550 8.550 8.290 0.260 RESID 4 (S): N 120.366 120.366 121.373 -1.007 RESID 4 (S): HA 4.559 4.559 4.576 -0.017 RESID 4 (S): CA 54.669 54.669 57.872 -3.203 RESID 4 (S): CB 63.077 63.077 64.861 -1.784 RESID 4 (S): H 8.126 8.126 8.067 0.059 RESID 5 (D): N 122.090 122.090 121.806 0.284 RESID 5 (D): HA 4.932 4.932 4.908 0.024 RESID 5 (D): CA 51.830 51.830 54.202 -2.372 RESID 5 (D): CB 38.835 38.835 41.414 -2.579 RESID 5 (D): H 8.707 8.707 8.608 0.099 RESID 6 (R): N 125.097 125.097 123.211 1.886 RESID 6 (R): HA 4.244 4.244 4.598 -0.354 RESID 6 (R): CA 53.825 53.825 55.418 -1.593 RESID 6 (R): CB 29.208 29.208 30.361 -1.153 RESID 6 (R): H 8.480 8.480 8.595 -0.115 RESID 7 (A): N 121.251 121.251 124.392 -3.141 RESID 7 (A): HA 4.254 4.254 4.177 0.077 RESID 7 (A): CA 49.514 49.514 52.195 -2.681 RESID 7 (A): CB 16.497 16.497 19.701 -3.204 RESID 7 (A): H 8.014 8.014 7.949 0.065 RESID 8 (H): N 118.806 118.806 117.060 1.746 RESID 8 (H): HA 4.712 4.712 4.269 0.443 RESID 8 (H): CB 26.767 26.767 30.287 -3.520 RESID 8 (H): H 8.458 8.458 8.833 -0.375 RESID 9 (G): N 108.940 108.940 105.976 2.964 RESID 9 (G): CA 43.767 43.767 45.203 -1.436 RESID 9 (G): H 8.616 8.616 8.699 -0.083 RESID 10 (H): N 119.951 119.951 122.332 -2.381 RESID 10 (H): HA 4.892 4.892 4.485 0.407 RESID 10 (H): CA 49.703 49.703 58.330 -8.627 RESID 10 (H): CB 25.474 25.474 29.462 -3.988 RESID 10 (H): H 8.997 8.997 8.627 0.370 RESID 11 (I): N 120.819 120.819 119.879 0.940 RESID 11 (I): HA 3.823 3.823 3.984 -0.161 RESID 11 (I): CA 61.927 61.927 64.902 -2.975 RESID 11 (I): CB 35.377 35.377 37.284 -1.907 RESID 11 (I): H 7.404 7.404 8.166 -0.762 RESID 12 (C): N 117.375 117.375 118.315 -0.940 RESID 12 (C): HA 4.340 4.340 4.271 0.069 RESID 12 (C): CA 55.303 55.303 61.478 -6.175 RESID 12 (C): CB 35.004 35.004 26.159 8.845 RESID 12 (C): H 8.477 8.477 7.877 0.600 RESID 13 (E): N 117.538 117.538 119.498 -1.960 RESID 13 (E): HA 3.913 3.913 4.029 -0.116 RESID 13 (E): CA 56.686 56.686 59.368 -2.682 RESID 13 (E): CB 25.207 25.207 29.355 -4.148 RESID 13 (E): H 8.220 8.220 7.662 0.558 RESID 14 (S): N 113.986 113.986 116.119 -2.133 RESID 14 (S): HA 4.168 4.168 4.051 0.117 RESID 14 (S): CA 58.728 58.728 61.066 -2.338 RESID 14 (S): CB 60.340 60.340 63.261 -2.921 RESID 14 (S): H 7.932 7.932 8.491 -0.559 RESID 15 (F): N 117.940 117.940 116.836 1.104 RESID 15 (F): HA 4.930 4.930 5.014 -0.084 RESID 15 (F): CA 54.651 54.651 56.706 -2.054 RESID 15 (F): CB 37.133 37.133 37.941 -0.808 RESID 15 (F): H 7.734 7.734 7.669 0.065 RESID 16 (K): N 120.428 120.428 121.999 -1.571 RESID 16 (K): HA 4.259 4.259 4.311 -0.052 RESID 16 (K): CA 54.889 54.889 59.255 -4.366 RESID 16 (K): CB 29.491 29.491 32.150 -2.659 RESID 16 (K): H 7.117 7.117 7.720 -0.603 RESID 17 (S): N 116.771 116.771 114.271 2.500 RESID 17 (S): HA 4.147 4.147 4.274 -0.127 RESID 17 (S): CA 58.609 58.609 59.372 -0.763 RESID 17 (S): CB 59.470 59.470 62.691 -3.221 RESID 17 (S): H 8.678 8.678 8.770 -0.092 RESID 18 (F): N 119.572 119.572 118.324 1.248 RESID 18 (F): HA 4.695 4.695 5.099 -0.404 RESID 18 (F): CA 56.625 56.625 57.188 -0.563 RESID 18 (F): CB 35.901 35.901 38.626 -2.725 RESID 18 (F): H 8.507 8.507 7.654 0.853 RESID 19 (C): N 117.535 117.535 118.202 -0.667 RESID 19 (C): HA 4.172 4.172 4.344 -0.172 RESID 19 (C): CA 57.371 57.371 60.486 -3.115 RESID 19 (C): CB 36.687 36.687 26.367 10.320 RESID 19 (C): H 7.894 7.894 7.561 0.333 RESID 20 (K): N 115.591 115.591 117.374 -1.783 RESID 20 (K): HA 4.458 4.458 4.476 -0.018 RESID 20 (K): CA 52.867 52.867 55.164 -2.297 RESID 20 (K): CB 29.268 29.268 32.026 -2.758 RESID 20 (K): H 8.115 8.115 7.922 0.193 RESID 21 (D): N 121.881 121.881 122.589 -0.708 RESID 21 (D): HA 4.559 4.559 4.686 -0.127 RESID 21 (D): CA 52.081 52.081 54.134 -2.053 RESID 21 (D): CB 38.455 38.455 42.462 -4.007 RESID 21 (D): H 7.596 7.596 7.712 -0.116 RESID 22 (S): N 120.435 120.435 119.166 1.269 RESID 22 (S): HA 4.455 4.455 4.331 0.124 RESID 22 (S): CA 56.233 56.233 59.181 -2.948 RESID 22 (S): CB 61.213 61.213 63.274 -2.061 RESID 22 (S): H 8.792 8.792 8.547 0.245 RESID 23 (G): N 110.742 110.742 110.501 0.241 RESID 23 (G): CA 41.701 41.701 43.646 -1.945 RESID 23 (G): H 8.466 8.466 7.759 0.707 RESID 24 (R): N 119.286 119.286 119.815 -0.529 RESID 24 (R): HA 3.889 3.889 3.942 -0.053 RESID 24 (R): CA 54.760 54.760 59.882 -5.122 RESID 24 (R): H 8.493 8.493 8.759 -0.266 RESID 25 (N): N 117.272 117.272 117.873 -0.601 RESID 25 (N): HA 4.343 4.343 4.364 -0.021 RESID 25 (N): CA 53.132 53.132 55.594 -2.462 RESID 25 (N): CB 34.603 34.603 37.350 -2.747 RESID 25 (N): H 8.788 8.788 8.402 0.386 RESID 26 (G): N 109.133 109.133 108.646 0.487 RESID 26 (G): CA 44.495 44.495 46.851 -2.356 RESID 26 (G): H 7.876 7.876 7.671 0.205 RESID 27 (V): N 121.229 121.229 122.021 -0.792 RESID 27 (V): HA 3.452 3.452 3.536 -0.084 RESID 27 (V): CA 63.822 63.822 66.453 -2.631 RESID 27 (V): CB 29.230 29.230 31.372 -2.142 RESID 27 (V): H 7.706 7.706 7.654 0.052 RESID 28 (K): N 118.992 118.992 118.635 0.357 RESID 28 (K): HA 3.996 3.996 4.088 -0.092 RESID 28 (K): CA 56.538 56.538 58.489 -1.951 RESID 28 (K): CB 29.581 29.581 31.771 -2.190 RESID 28 (K): H 7.570 7.570 8.383 -0.813 RESID 29 (L): N 121.987 121.987 121.083 0.904 RESID 29 (L): HA 3.895 3.895 4.082 -0.187 RESID 29 (L): CA 56.570 56.570 57.959 -1.389 RESID 29 (L): CB 38.736 38.736 41.946 -3.209 RESID 29 (L): H 7.988 7.988 7.703 0.285 RESID 30 (R): N 116.858 116.858 117.012 -0.154 RESID 30 (R): HA 3.637 3.637 4.083 -0.446 RESID 30 (R): CA 57.969 57.969 58.969 -1.000 RESID 30 (R): CB 28.012 28.012 29.961 -1.949 RESID 30 (R): H 8.489 8.489 8.148 0.341 RESID 31 (A): N 116.693 116.693 122.550 -5.857 RESID 31 (A): HA 4.193 4.193 4.333 -0.140 RESID 31 (A): CA 51.444 51.444 54.336 -2.892 RESID 31 (A): CB 16.069 16.069 18.888 -2.819 RESID 31 (A): H 7.249 7.249 7.544 -0.295 RESID 32 (N): N 115.164 115.164 115.380 -0.216 RESID 32 (N): HA 4.839 4.839 4.726 0.113 RESID 32 (N): CA 52.348 52.348 55.005 -2.657 RESID 32 (N): CB 38.116 38.116 39.425 -1.309 RESID 32 (N): H 7.780 7.780 8.496 -0.716 RESID 33 (C): N 121.327 121.327 117.825 3.502 RESID 33 (C): HA 5.463 5.463 4.790 0.673 RESID 33 (C): CA 50.424 50.424 57.413 -6.989 RESID 33 (C): CB 35.893 35.893 26.994 8.899 RESID 33 (C): H 8.194 8.194 8.272 -0.078 RESID 34 (K): N 121.201 121.201 121.816 -0.615 RESID 34 (K): HA 3.694 3.694 4.157 -0.463 RESID 34 (K): CA 59.162 59.162 59.676 -0.514 RESID 34 (K): CB 31.024 31.024 32.174 -1.150 RESID 34 (K): H 8.935 8.935 8.080 0.855 RESID 35 (K): N 116.997 116.997 118.703 -1.706 RESID 35 (K): HA 4.103 4.103 4.307 -0.204 RESID 35 (K): CA 56.315 56.315 58.149 -1.834 RESID 35 (K): CB 30.038 30.038 32.145 -2.107 RESID 35 (K): H 7.471 7.471 7.807 -0.336 RESID 36 (T): N 125.069 125.069 116.668 8.401 RESID 36 (T): HA 3.786 3.786 4.033 -0.247 RESID 36 (T): CA 65.454 65.454 66.021 -0.567 RESID 36 (T): CB 65.017 65.017 69.049 -4.032 RESID 36 (T): H 10.727 10.727 7.839 2.888 RESID 37 (C): N 113.289 113.289 116.239 -2.950 RESID 37 (C): HA 4.956 4.956 4.618 0.338 RESID 37 (C): CA 52.837 52.837 58.790 -5.953 RESID 37 (C): CB 32.133 32.133 28.699 3.434 RESID 37 (C): H 8.615 8.615 7.526 1.089 RESID 38 (G): N 110.197 110.197 108.243 1.954 RESID 38 (G): CA 44.374 44.374 45.060 -0.686 RESID 38 (G): H 8.025 8.025 7.899 0.126 RESID 39 (L): N 119.421 119.421 121.527 -2.106 RESID 39 (L): HA 4.432 4.432 4.660 -0.228 RESID 39 (L): CA 52.036 52.036 53.995 -1.959 RESID 39 (L): CB 39.035 39.035 43.652 -4.617 RESID 39 (L): H 8.603 8.603 7.902 0.701 N HA C CA CB H RESID 3 (C): 0.855 0.107 ----- ----- 8.081 0.260 RESID 4 (S): -1.007 -0.017 ----- -3.203 -1.784 0.059 RESID 5 (D): 0.284 0.024 ----- -2.372 -2.579 0.099 RESID 6 (R): 1.886 -0.354 ----- -1.593 -1.153 -0.115 RESID 7 (A): -3.141 0.077 ----- -2.681 -3.204 0.065 RESID 8 (H): 1.746 0.443 ----- ----- -3.520 -0.375 RESID 9 (G): 2.964 ----- ----- -1.436 ----- -0.083 RESID 10 (H): -2.381 0.407 ----- -8.627 -3.988 0.370 RESID 11 (I): 0.940 -0.161 ----- -2.975 -1.907 -0.762 RESID 12 (C): -0.940 0.069 ----- -6.175 8.845 0.600 RESID 13 (E): -1.960 -0.116 ----- -2.682 -4.148 0.558 RESID 14 (S): -2.133 0.117 ----- -2.338 -2.921 -0.559 RESID 15 (F): 1.104 -0.084 ----- -2.054 -0.808 0.065 RESID 16 (K): -1.571 -0.052 ----- -4.366 -2.659 -0.603 RESID 17 (S): 2.500 -0.127 ----- -0.763 -3.221 -0.092 RESID 18 (F): 1.248 -0.404 ----- -0.563 -2.725 0.853 RESID 19 (C): -0.667 -0.172 ----- -3.115 10.320 0.333 RESID 20 (K): -1.783 -0.018 ----- -2.297 -2.758 0.193 RESID 21 (D): -0.708 -0.127 ----- -2.053 -4.007 -0.116 RESID 22 (S): 1.269 0.124 ----- -2.948 -2.061 0.245 RESID 23 (G): 0.241 ----- ----- -1.945 ----- 0.707 RESID 24 (R): -0.529 -0.053 ----- -5.122 ----- -0.266 RESID 25 (N): -0.601 -0.021 ----- -2.462 -2.747 0.386 RESID 26 (G): 0.487 ----- ----- -2.356 ----- 0.205 RESID 27 (V): -0.792 -0.084 ----- -2.631 -2.142 0.052 RESID 28 (K): 0.357 -0.092 ----- -1.951 -2.190 -0.813 RESID 29 (L): 0.904 -0.187 ----- -1.389 -3.209 0.285 RESID 30 (R): -0.154 -0.446 ----- -1.000 -1.949 0.341 RESID 31 (A): -5.857 -0.140 ----- -2.892 -2.819 -0.295 RESID 32 (N): -0.216 0.113 ----- -2.657 -1.309 -0.716 RESID 33 (C): 3.502 0.673 ----- -6.989 8.899 -0.078 RESID 34 (K): -0.615 -0.463 ----- -0.514 -1.150 0.855 RESID 35 (K): -1.706 -0.204 ----- -1.834 -2.107 -0.336 RESID 36 (T): 8.401 -0.247 ----- -0.567 -4.032 2.888 RESID 37 (C): -2.950 0.338 ----- -5.953 3.434 1.089 RESID 38 (G): 1.954 ----- ----- -0.686 ----- 0.126 RESID 39 (L): -2.106 -0.228 ----- -1.959 -4.617 0.701 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 38 Average Difference: 0.005 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 42 Average Difference: 0.005 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.250 ppm Count: 36 Average Difference: 2.693 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 4.150 ppm Count: 33 Average Difference: 1.074 +/- 4.071 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 38 Average Difference: -0.170 +/- 0.645 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.183 0.388 RESID 2 (A): HA 4.281 4.281 4.378 -0.097 RESID 2 (A): CA 49.802 49.802 51.799 -1.997 RESID 2 (A): CB 16.473 16.473 19.926 -3.453 RESID 2 (A): H 8.594 8.594 8.289 0.305 RESID 3 (C): N 121.201 121.201 120.563 0.638 RESID 3 (C): HA 4.736 4.736 4.557 0.179 RESID 3 (C): CB 35.601 35.601 26.301 9.300 RESID 3 (C): H 8.550 8.550 8.191 0.359 RESID 4 (S): N 120.366 120.366 121.661 -1.295 RESID 4 (S): HA 4.559 4.559 4.559 0.000 RESID 4 (S): CA 54.669 54.669 57.747 -3.078 RESID 4 (S): CB 63.077 63.077 64.808 -1.731 RESID 4 (S): H 8.126 8.126 8.249 -0.123 RESID 5 (D): N 122.090 122.090 121.043 1.047 RESID 5 (D): HA 4.932 4.932 4.823 0.109 RESID 5 (D): CA 51.830 51.830 54.181 -2.351 RESID 5 (D): CB 38.835 38.835 41.488 -2.653 RESID 5 (D): H 8.707 8.707 8.543 0.164 RESID 6 (R): N 125.097 125.097 123.209 1.888 RESID 6 (R): HA 4.244 4.244 4.562 -0.318 RESID 6 (R): CA 53.825 53.825 55.394 -1.569 RESID 6 (R): CB 29.208 29.208 30.339 -1.131 RESID 6 (R): H 8.480 8.480 8.590 -0.110 RESID 7 (A): N 121.251 121.251 124.485 -3.234 RESID 7 (A): HA 4.254 4.254 4.000 0.254 RESID 7 (A): CA 49.514 49.514 51.997 -2.483 RESID 7 (A): CB 16.497 16.497 19.489 -2.992 RESID 7 (A): H 8.014 8.014 7.882 0.132 RESID 8 (H): N 118.806 118.806 117.166 1.640 RESID 8 (H): HA 4.712 4.712 4.206 0.506 RESID 8 (H): CB 26.767 26.767 29.973 -3.206 RESID 8 (H): H 8.458 8.458 8.440 0.018 RESID 9 (G): N 108.940 108.940 106.398 2.542 RESID 9 (G): CA 43.767 43.767 45.464 -1.697 RESID 9 (G): H 8.616 8.616 8.466 0.150 RESID 10 (H): N 119.951 119.951 119.706 0.245 RESID 10 (H): HA 4.892 4.892 4.488 0.404 RESID 10 (H): CA 49.703 49.703 58.061 -8.358 RESID 10 (H): CB 25.474 25.474 29.170 -3.696 RESID 10 (H): H 8.997 8.997 7.897 1.100 RESID 11 (I): N 120.819 120.819 119.646 1.173 RESID 11 (I): HA 3.823 3.823 4.088 -0.265 RESID 11 (I): CA 61.927 61.927 64.676 -2.749 RESID 11 (I): CB 35.377 35.377 37.210 -1.833 RESID 11 (I): H 7.404 7.404 7.653 -0.249 RESID 12 (C): N 117.375 117.375 118.661 -1.286 RESID 12 (C): HA 4.340 4.340 4.237 0.103 RESID 12 (C): CA 55.303 55.303 61.703 -6.399 RESID 12 (C): CB 35.004 35.004 26.224 8.780 RESID 12 (C): H 8.477 8.477 7.782 0.696 RESID 13 (E): N 117.538 117.538 119.290 -1.752 RESID 13 (E): HA 3.913 3.913 4.078 -0.165 RESID 13 (E): CA 56.686 56.686 59.209 -2.523 RESID 13 (E): CB 25.207 25.207 29.225 -4.018 RESID 13 (E): H 8.220 8.220 7.772 0.448 RESID 14 (S): N 113.986 113.986 116.323 -2.337 RESID 14 (S): HA 4.168 4.168 4.114 0.054 RESID 14 (S): CA 58.728 58.728 60.806 -2.078 RESID 14 (S): CB 60.340 60.340 63.357 -3.017 RESID 14 (S): H 7.932 7.932 8.470 -0.538 RESID 15 (F): N 117.940 117.940 117.211 0.729 RESID 15 (F): HA 4.930 4.930 5.083 -0.153 RESID 15 (F): CA 54.651 54.651 57.040 -2.389 RESID 15 (F): CB 37.133 37.133 38.812 -1.679 RESID 15 (F): H 7.734 7.734 7.814 -0.080 RESID 16 (K): N 120.428 120.428 122.042 -1.614 RESID 16 (K): HA 4.259 4.259 4.341 -0.082 RESID 16 (K): CA 54.889 54.889 59.107 -4.218 RESID 16 (K): CB 29.491 29.491 32.225 -2.734 RESID 16 (K): H 7.117 7.117 7.734 -0.617 RESID 17 (S): N 116.771 116.771 115.521 1.250 RESID 17 (S): HA 4.147 4.147 4.308 -0.161 RESID 17 (S): CA 58.609 58.609 60.641 -2.032 RESID 17 (S): CB 59.470 59.470 62.974 -3.505 RESID 17 (S): H 8.678 8.678 8.707 -0.029 RESID 18 (F): N 119.572 119.572 118.746 0.826 RESID 18 (F): HA 4.695 4.695 5.061 -0.366 RESID 18 (F): CA 56.625 56.625 57.235 -0.610 RESID 18 (F): CB 35.901 35.901 38.263 -2.362 RESID 18 (F): H 8.507 8.507 7.668 0.839 RESID 19 (C): N 117.535 117.535 117.593 -0.058 RESID 19 (C): HA 4.172 4.172 4.355 -0.183 RESID 19 (C): CA 57.371 57.371 60.410 -3.039 RESID 19 (C): CB 36.687 36.687 26.459 10.228 RESID 19 (C): H 7.894 7.894 7.448 0.446 RESID 20 (K): N 115.591 115.591 117.319 -1.728 RESID 20 (K): HA 4.458 4.458 4.463 -0.005 RESID 20 (K): CA 52.867 52.867 55.199 -2.332 RESID 20 (K): CB 29.268 29.268 31.763 -2.495 RESID 20 (K): H 8.115 8.115 7.889 0.226 RESID 21 (D): N 121.881 121.881 122.152 -0.271 RESID 21 (D): HA 4.559 4.559 4.693 -0.134 RESID 21 (D): CA 52.081 52.081 54.202 -2.120 RESID 21 (D): CB 38.455 38.455 42.518 -4.063 RESID 21 (D): H 7.596 7.596 7.667 -0.071 RESID 22 (S): N 120.435 120.435 119.151 1.284 RESID 22 (S): HA 4.455 4.455 4.330 0.125 RESID 22 (S): CA 56.233 56.233 59.202 -2.969 RESID 22 (S): CB 61.213 61.213 63.271 -2.058 RESID 22 (S): H 8.792 8.792 8.542 0.250 RESID 23 (G): N 110.742 110.742 110.505 0.237 RESID 23 (G): CA 41.701 41.701 43.707 -2.006 RESID 23 (G): H 8.466 8.466 7.783 0.683 RESID 24 (R): N 119.286 119.286 119.516 -0.230 RESID 24 (R): HA 3.889 3.889 3.956 -0.067 RESID 24 (R): CA 54.760 54.760 59.782 -5.021 RESID 24 (R): H 8.493 8.493 8.741 -0.248 RESID 25 (N): N 117.272 117.272 117.973 -0.701 RESID 25 (N): HA 4.343 4.343 4.391 -0.048 RESID 25 (N): CA 53.132 53.132 56.017 -2.885 RESID 25 (N): CB 34.603 34.603 37.744 -3.141 RESID 25 (N): H 8.788 8.788 8.423 0.365 RESID 26 (G): N 109.133 109.133 108.162 0.971 RESID 26 (G): CA 44.495 44.495 46.926 -2.431 RESID 26 (G): H 7.876 7.876 7.698 0.178 RESID 27 (V): N 121.229 121.229 122.368 -1.139 RESID 27 (V): HA 3.452 3.452 3.473 -0.021 RESID 27 (V): CA 63.822 63.822 66.652 -2.830 RESID 27 (V): CB 29.230 29.230 31.738 -2.508 RESID 27 (V): H 7.706 7.706 7.629 0.077 RESID 28 (K): N 118.992 118.992 118.986 0.006 RESID 28 (K): HA 3.996 3.996 4.000 -0.004 RESID 28 (K): CA 56.538 56.538 59.382 -2.844 RESID 28 (K): CB 29.581 29.581 32.069 -2.488 RESID 28 (K): H 7.570 7.570 8.170 -0.600 RESID 29 (L): N 121.987 121.987 120.950 1.037 RESID 29 (L): HA 3.895 3.895 4.055 -0.160 RESID 29 (L): CA 56.570 56.570 57.871 -1.302 RESID 29 (L): CB 38.736 38.736 42.028 -3.292 RESID 29 (L): H 7.988 7.988 7.658 0.330 RESID 30 (R): N 116.858 116.858 117.117 -0.259 RESID 30 (R): HA 3.637 3.637 4.056 -0.419 RESID 30 (R): CA 57.969 57.969 59.006 -1.037 RESID 30 (R): CB 28.012 28.012 29.928 -1.916 RESID 30 (R): H 8.489 8.489 8.188 0.301 RESID 31 (A): N 116.693 116.693 122.565 -5.872 RESID 31 (A): HA 4.193 4.193 4.289 -0.096 RESID 31 (A): CA 51.444 51.444 54.573 -3.129 RESID 31 (A): CB 16.069 16.069 18.878 -2.809 RESID 31 (A): H 7.249 7.249 7.584 -0.335 RESID 32 (N): N 115.164 115.164 115.442 -0.278 RESID 32 (N): HA 4.839 4.839 4.681 0.158 RESID 32 (N): CA 52.348 52.348 55.124 -2.776 RESID 32 (N): CB 38.116 38.116 39.225 -1.109 RESID 32 (N): H 7.780 7.780 8.374 -0.594 RESID 33 (C): N 121.327 121.327 117.827 3.500 RESID 33 (C): HA 5.463 5.463 4.757 0.706 RESID 33 (C): CA 50.424 50.424 57.518 -7.094 RESID 33 (C): CB 35.893 35.893 26.902 8.991 RESID 33 (C): H 8.194 8.194 8.381 -0.187 RESID 34 (K): N 121.201 121.201 121.808 -0.607 RESID 34 (K): HA 3.694 3.694 4.179 -0.485 RESID 34 (K): CA 59.162 59.162 59.496 -0.334 RESID 34 (K): CB 31.024 31.024 32.243 -1.219 RESID 34 (K): H 8.935 8.935 7.962 0.973 RESID 35 (K): N 116.997 116.997 118.985 -1.988 RESID 35 (K): HA 4.103 4.103 4.297 -0.194 RESID 35 (K): CA 56.315 56.315 58.235 -1.920 RESID 35 (K): CB 30.038 30.038 32.136 -2.098 RESID 35 (K): H 7.471 7.471 7.834 -0.363 RESID 36 (T): N 125.069 125.069 116.194 8.875 RESID 36 (T): HA 3.786 3.786 4.046 -0.260 RESID 36 (T): CA 65.454 65.454 65.797 -0.343 RESID 36 (T): CB 65.017 65.017 69.044 -4.027 RESID 36 (T): H 10.727 10.727 7.866 2.861 RESID 37 (C): N 113.289 113.289 116.285 -2.996 RESID 37 (C): HA 4.956 4.956 4.614 0.342 RESID 37 (C): CA 52.837 52.837 59.561 -6.724 RESID 37 (C): CB 32.133 32.133 28.662 3.471 RESID 37 (C): H 8.615 8.615 7.551 1.064 RESID 38 (G): N 110.197 110.197 108.407 1.790 RESID 38 (G): CA 44.374 44.374 45.128 -0.754 RESID 38 (G): H 8.025 8.025 7.835 0.190 RESID 39 (L): N 119.421 119.421 119.204 0.217 RESID 39 (L): HA 4.432 4.432 4.708 -0.276 RESID 39 (L): CA 52.036 52.036 54.142 -2.106 RESID 39 (L): CB 39.035 39.035 43.695 -4.660 RESID 39 (L): H 8.603 8.603 8.017 0.586 N HA C CA CB H RESID 3 (C): 0.638 0.179 ----- ----- 9.300 0.359 RESID 4 (S): -1.295 0.000 ----- -3.078 -1.731 -0.123 RESID 5 (D): 1.047 0.109 ----- -2.351 -2.653 0.164 RESID 6 (R): 1.888 -0.318 ----- -1.569 -1.131 -0.110 RESID 7 (A): -3.234 0.254 ----- -2.483 -2.992 0.132 RESID 8 (H): 1.640 0.506 ----- ----- -3.206 0.018 RESID 9 (G): 2.542 ----- ----- -1.697 ----- 0.150 RESID 10 (H): 0.245 0.404 ----- -8.358 -3.696 1.100 RESID 11 (I): 1.173 -0.265 ----- -2.749 -1.833 -0.249 RESID 12 (C): -1.286 0.103 ----- -6.399 8.780 0.696 RESID 13 (E): -1.752 -0.165 ----- -2.523 -4.018 0.448 RESID 14 (S): -2.337 0.054 ----- -2.078 -3.017 -0.538 RESID 15 (F): 0.729 -0.153 ----- -2.389 -1.679 -0.080 RESID 16 (K): -1.614 -0.082 ----- -4.218 -2.734 -0.617 RESID 17 (S): 1.250 -0.161 ----- -2.032 -3.505 -0.029 RESID 18 (F): 0.826 -0.366 ----- -0.610 -2.362 0.839 RESID 19 (C): -0.058 -0.183 ----- -3.039 10.228 0.446 RESID 20 (K): -1.728 -0.005 ----- -2.332 -2.495 0.226 RESID 21 (D): -0.271 -0.134 ----- -2.120 -4.063 -0.071 RESID 22 (S): 1.284 0.125 ----- -2.969 -2.058 0.250 RESID 23 (G): 0.237 ----- ----- -2.006 ----- 0.683 RESID 24 (R): -0.230 -0.067 ----- -5.021 ----- -0.248 RESID 25 (N): -0.701 -0.048 ----- -2.885 -3.141 0.365 RESID 26 (G): 0.971 ----- ----- -2.431 ----- 0.178 RESID 27 (V): -1.139 -0.021 ----- -2.830 -2.508 0.077 RESID 28 (K): 0.006 -0.004 ----- -2.844 -2.488 -0.600 RESID 29 (L): 1.037 -0.160 ----- -1.302 -3.292 0.330 RESID 30 (R): -0.259 -0.419 ----- -1.037 -1.916 0.301 RESID 31 (A): -5.872 -0.096 ----- -3.129 -2.809 -0.335 RESID 32 (N): -0.278 0.158 ----- -2.776 -1.109 -0.594 RESID 33 (C): 3.500 0.706 ----- -7.094 8.991 -0.187 RESID 34 (K): -0.607 -0.485 ----- -0.334 -1.219 0.973 RESID 35 (K): -1.988 -0.194 ----- -1.920 -2.098 -0.363 RESID 36 (T): 8.875 -0.260 ----- -0.343 -4.027 2.861 RESID 37 (C): -2.996 0.342 ----- -6.724 3.471 1.064 RESID 38 (G): 1.790 ----- ----- -0.754 ----- 0.190 RESID 39 (L): 0.217 -0.276 ----- -2.106 -4.660 0.586 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 38 Average Difference: -0.069 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 42 Average Difference: -0.016 +/- 0.260 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: 3.333 ppm Count: 36 Average Difference: 2.792 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 4.231 ppm Count: 33 Average Difference: 1.064 +/- 4.158 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 38 Average Difference: -0.226 +/- 0.627 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.648 -1.077 RESID 2 (A): HA 4.281 4.281 4.531 -0.250 RESID 2 (A): CA 49.802 49.802 51.808 -2.006 RESID 2 (A): CB 16.473 16.473 19.665 -3.192 RESID 2 (A): H 8.594 8.594 8.215 0.379 RESID 3 (C): N 121.201 121.201 121.615 -0.414 RESID 3 (C): HA 4.736 4.736 4.701 0.035 RESID 3 (C): CB 35.601 35.601 27.195 8.406 RESID 3 (C): H 8.550 8.550 8.508 0.042 RESID 4 (S): N 120.366 120.366 120.035 0.331 RESID 4 (S): HA 4.559 4.559 4.487 0.072 RESID 4 (S): CA 54.669 54.669 57.898 -3.229 RESID 4 (S): CB 63.077 63.077 65.452 -2.375 RESID 4 (S): H 8.126 8.126 8.244 -0.118 RESID 5 (D): N 122.090 122.090 121.228 0.862 RESID 5 (D): HA 4.932 4.932 4.752 0.180 RESID 5 (D): CA 51.830 51.830 54.352 -2.522 RESID 5 (D): CB 38.835 38.835 41.344 -2.509 RESID 5 (D): H 8.707 8.707 8.535 0.172 RESID 6 (R): N 125.097 125.097 123.209 1.888 RESID 6 (R): HA 4.244 4.244 4.601 -0.357 RESID 6 (R): CA 53.825 53.825 55.367 -1.542 RESID 6 (R): CB 29.208 29.208 30.341 -1.133 RESID 6 (R): H 8.480 8.480 8.618 -0.138 RESID 7 (A): N 121.251 121.251 125.085 -3.834 RESID 7 (A): HA 4.254 4.254 4.171 0.083 RESID 7 (A): CA 49.514 49.514 52.215 -2.701 RESID 7 (A): CB 16.497 16.497 19.606 -3.109 RESID 7 (A): H 8.014 8.014 8.017 -0.003 RESID 8 (H): N 118.806 118.806 117.723 1.083 RESID 8 (H): HA 4.712 4.712 4.272 0.440 RESID 8 (H): CB 26.767 26.767 30.130 -3.363 RESID 8 (H): H 8.458 8.458 8.774 -0.316 RESID 9 (G): N 108.940 108.940 106.272 2.668 RESID 9 (G): CA 43.767 43.767 45.130 -1.363 RESID 9 (G): H 8.616 8.616 8.446 0.170 RESID 10 (H): N 119.951 119.951 122.065 -2.114 RESID 10 (H): HA 4.892 4.892 4.493 0.399 RESID 10 (H): CA 49.703 49.703 58.257 -8.554 RESID 10 (H): CB 25.474 25.474 29.475 -4.001 RESID 10 (H): H 8.997 8.997 8.147 0.850 RESID 11 (I): N 120.819 120.819 119.922 0.897 RESID 11 (I): HA 3.823 3.823 4.045 -0.222 RESID 11 (I): CA 61.927 61.927 64.811 -2.884 RESID 11 (I): CB 35.377 35.377 37.207 -1.830 RESID 11 (I): H 7.404 7.404 8.092 -0.688 RESID 12 (C): N 117.375 117.375 118.282 -0.907 RESID 12 (C): HA 4.340 4.340 4.295 0.046 RESID 12 (C): CA 55.303 55.303 61.343 -6.040 RESID 12 (C): CB 35.004 35.004 26.226 8.778 RESID 12 (C): H 8.477 8.477 7.867 0.610 RESID 13 (E): N 117.538 117.538 119.558 -2.020 RESID 13 (E): HA 3.913 3.913 4.050 -0.137 RESID 13 (E): CA 56.686 56.686 59.365 -2.679 RESID 13 (E): CB 25.207 25.207 29.449 -4.242 RESID 13 (E): H 8.220 8.220 7.626 0.594 RESID 14 (S): N 113.986 113.986 116.108 -2.122 RESID 14 (S): HA 4.168 4.168 4.096 0.072 RESID 14 (S): CA 58.728 58.728 61.174 -2.446 RESID 14 (S): CB 60.340 60.340 63.282 -2.942 RESID 14 (S): H 7.932 7.932 8.518 -0.586 RESID 15 (F): N 117.940 117.940 118.178 -0.238 RESID 15 (F): HA 4.930 4.930 4.961 -0.031 RESID 15 (F): CA 54.651 54.651 56.766 -2.115 RESID 15 (F): CB 37.133 37.133 38.097 -0.964 RESID 15 (F): H 7.734 7.734 7.785 -0.051 RESID 16 (K): N 120.428 120.428 121.820 -1.392 RESID 16 (K): HA 4.259 4.259 4.316 -0.057 RESID 16 (K): CA 54.889 54.889 59.235 -4.346 RESID 16 (K): CB 29.491 29.491 32.195 -2.704 RESID 16 (K): H 7.117 7.117 7.663 -0.546 RESID 17 (S): N 116.771 116.771 114.233 2.538 RESID 17 (S): HA 4.147 4.147 4.324 -0.177 RESID 17 (S): CA 58.609 58.609 59.185 -0.576 RESID 17 (S): CB 59.470 59.470 62.685 -3.215 RESID 17 (S): H 8.678 8.678 8.825 -0.147 RESID 18 (F): N 119.572 119.572 118.482 1.090 RESID 18 (F): HA 4.695 4.695 4.775 -0.080 RESID 18 (F): CA 56.625 56.625 58.032 -1.407 RESID 18 (F): CB 35.901 35.901 38.885 -2.984 RESID 18 (F): H 8.507 8.507 7.670 0.837 RESID 19 (C): N 117.535 117.535 118.112 -0.577 RESID 19 (C): HA 4.172 4.172 4.329 -0.157 RESID 19 (C): CA 57.371 57.371 61.049 -3.678 RESID 19 (C): CB 36.687 36.687 26.331 10.356 RESID 19 (C): H 7.894 7.894 7.483 0.411 RESID 20 (K): N 115.591 115.591 117.172 -1.581 RESID 20 (K): HA 4.458 4.458 4.394 0.064 RESID 20 (K): CA 52.867 52.867 55.326 -2.459 RESID 20 (K): CB 29.268 29.268 31.783 -2.515 RESID 20 (K): H 8.115 8.115 7.907 0.208 RESID 21 (D): N 121.881 121.881 121.692 0.189 RESID 21 (D): HA 4.559 4.559 4.620 -0.061 RESID 21 (D): CA 52.081 52.081 54.099 -2.018 RESID 21 (D): CB 38.455 38.455 42.501 -4.046 RESID 21 (D): H 7.596 7.596 7.894 -0.298 RESID 22 (S): N 120.435 120.435 121.038 -0.603 RESID 22 (S): HA 4.455 4.455 4.493 -0.038 RESID 22 (S): CA 56.233 56.233 58.238 -2.005 RESID 22 (S): CB 61.213 61.213 61.670 -0.457 RESID 22 (S): H 8.792 8.792 8.742 0.050 RESID 23 (G): N 110.742 110.742 110.255 0.487 RESID 23 (G): CA 41.701 41.701 44.570 -2.869 RESID 23 (G): H 8.466 8.466 7.847 0.619 RESID 24 (R): N 119.286 119.286 120.305 -1.019 RESID 24 (R): HA 3.889 3.889 3.919 -0.030 RESID 24 (R): CA 54.760 54.760 59.766 -5.006 RESID 24 (R): H 8.493 8.493 8.762 -0.269 RESID 25 (N): N 117.272 117.272 117.498 -0.226 RESID 25 (N): HA 4.343 4.343 4.436 -0.093 RESID 25 (N): CA 53.132 53.132 55.676 -2.544 RESID 25 (N): CB 34.603 34.603 37.558 -2.955 RESID 25 (N): H 8.788 8.788 8.592 0.196 RESID 26 (G): N 109.133 109.133 108.657 0.476 RESID 26 (G): CA 44.495 44.495 46.946 -2.451 RESID 26 (G): H 7.876 7.876 7.715 0.162 RESID 27 (V): N 121.229 121.229 121.986 -0.757 RESID 27 (V): HA 3.452 3.452 3.554 -0.102 RESID 27 (V): CA 63.822 63.822 66.516 -2.694 RESID 27 (V): CB 29.230 29.230 31.287 -2.057 RESID 27 (V): H 7.706 7.706 8.051 -0.345 RESID 28 (K): N 118.992 118.992 118.635 0.357 RESID 28 (K): HA 3.996 3.996 4.072 -0.076 RESID 28 (K): CA 56.538 56.538 58.517 -1.979 RESID 28 (K): CB 29.581 29.581 31.769 -2.188 RESID 28 (K): H 7.570 7.570 8.027 -0.458 RESID 29 (L): N 121.987 121.987 121.057 0.930 RESID 29 (L): HA 3.895 3.895 4.064 -0.169 RESID 29 (L): CA 56.570 56.570 57.925 -1.355 RESID 29 (L): CB 38.736 38.736 41.938 -3.202 RESID 29 (L): H 7.988 7.988 7.697 0.291 RESID 30 (R): N 116.858 116.858 117.041 -0.183 RESID 30 (R): HA 3.637 3.637 4.073 -0.436 RESID 30 (R): CA 57.969 57.969 58.991 -1.022 RESID 30 (R): CB 28.012 28.012 29.963 -1.951 RESID 30 (R): H 8.489 8.489 8.160 0.329 RESID 31 (A): N 116.693 116.693 122.547 -5.854 RESID 31 (A): HA 4.193 4.193 4.336 -0.143 RESID 31 (A): CA 51.444 51.444 54.495 -3.051 RESID 31 (A): CB 16.069 16.069 18.900 -2.831 RESID 31 (A): H 7.249 7.249 7.605 -0.356 RESID 32 (N): N 115.164 115.164 115.894 -0.730 RESID 32 (N): HA 4.839 4.839 4.751 0.088 RESID 32 (N): CA 52.348 52.348 55.183 -2.835 RESID 32 (N): CB 38.116 38.116 39.388 -1.272 RESID 32 (N): H 7.780 7.780 8.571 -0.791 RESID 33 (C): N 121.327 121.327 117.743 3.584 RESID 33 (C): HA 5.463 5.463 4.781 0.682 RESID 33 (C): CA 50.424 50.424 57.392 -6.968 RESID 33 (C): CB 35.893 35.893 27.011 8.882 RESID 33 (C): H 8.194 8.194 8.255 -0.061 RESID 34 (K): N 121.201 121.201 121.820 -0.619 RESID 34 (K): HA 3.694 3.694 4.156 -0.462 RESID 34 (K): CA 59.162 59.162 59.650 -0.488 RESID 34 (K): CB 31.024 31.024 32.190 -1.166 RESID 34 (K): H 8.935 8.935 8.042 0.893 RESID 35 (K): N 116.997 116.997 118.291 -1.294 RESID 35 (K): HA 4.103 4.103 4.278 -0.175 RESID 35 (K): CA 56.315 56.315 58.187 -1.872 RESID 35 (K): CB 30.038 30.038 32.066 -2.028 RESID 35 (K): H 7.471 7.471 7.794 -0.323 RESID 36 (T): N 125.069 125.069 115.590 9.479 RESID 36 (T): HA 3.786 3.786 4.113 -0.327 RESID 36 (T): CA 65.454 65.454 65.310 0.144 RESID 36 (T): CB 65.017 65.017 68.831 -3.814 RESID 36 (T): H 10.727 10.727 8.002 2.725 RESID 37 (C): N 113.289 113.289 116.933 -3.644 RESID 37 (C): HA 4.956 4.956 4.602 0.354 RESID 37 (C): CA 52.837 52.837 59.277 -6.440 RESID 37 (C): CB 32.133 32.133 28.849 3.284 RESID 37 (C): H 8.615 8.615 7.678 0.937 RESID 38 (G): N 110.197 110.197 108.523 1.674 RESID 38 (G): CA 44.374 44.374 45.181 -0.807 RESID 38 (G): H 8.025 8.025 7.850 0.175 RESID 39 (L): N 119.421 119.421 119.275 0.146 RESID 39 (L): HA 4.432 4.432 4.711 -0.279 RESID 39 (L): CA 52.036 52.036 54.135 -2.099 RESID 39 (L): CB 39.035 39.035 43.705 -4.670 RESID 39 (L): H 8.603 8.603 8.024 0.579 N HA C CA CB H RESID 3 (C): -0.414 0.035 ----- ----- 8.406 0.042 RESID 4 (S): 0.331 0.072 ----- -3.229 -2.375 -0.118 RESID 5 (D): 0.862 0.180 ----- -2.522 -2.509 0.172 RESID 6 (R): 1.888 -0.357 ----- -1.542 -1.133 -0.138 RESID 7 (A): -3.834 0.083 ----- -2.701 -3.109 -0.003 RESID 8 (H): 1.083 0.440 ----- ----- -3.363 -0.316 RESID 9 (G): 2.668 ----- ----- -1.363 ----- 0.170 RESID 10 (H): -2.114 0.399 ----- -8.554 -4.001 0.850 RESID 11 (I): 0.897 -0.222 ----- -2.884 -1.830 -0.688 RESID 12 (C): -0.907 0.046 ----- -6.040 8.778 0.610 RESID 13 (E): -2.020 -0.137 ----- -2.679 -4.242 0.594 RESID 14 (S): -2.122 0.072 ----- -2.446 -2.942 -0.586 RESID 15 (F): -0.238 -0.031 ----- -2.115 -0.964 -0.051 RESID 16 (K): -1.392 -0.057 ----- -4.346 -2.704 -0.546 RESID 17 (S): 2.538 -0.177 ----- -0.576 -3.215 -0.147 RESID 18 (F): 1.090 -0.080 ----- -1.407 -2.984 0.837 RESID 19 (C): -0.577 -0.157 ----- -3.678 10.356 0.411 RESID 20 (K): -1.581 0.064 ----- -2.459 -2.515 0.208 RESID 21 (D): 0.189 -0.061 ----- -2.018 -4.046 -0.298 RESID 22 (S): -0.603 -0.038 ----- -2.005 -0.457 0.050 RESID 23 (G): 0.487 ----- ----- -2.869 ----- 0.619 RESID 24 (R): -1.019 -0.030 ----- -5.006 ----- -0.269 RESID 25 (N): -0.226 -0.093 ----- -2.544 -2.955 0.196 RESID 26 (G): 0.476 ----- ----- -2.451 ----- 0.162 RESID 27 (V): -0.757 -0.102 ----- -2.694 -2.057 -0.345 RESID 28 (K): 0.357 -0.076 ----- -1.979 -2.188 -0.458 RESID 29 (L): 0.930 -0.169 ----- -1.355 -3.202 0.291 RESID 30 (R): -0.183 -0.436 ----- -1.022 -1.951 0.329 RESID 31 (A): -5.854 -0.143 ----- -3.051 -2.831 -0.356 RESID 32 (N): -0.730 0.088 ----- -2.835 -1.272 -0.791 RESID 33 (C): 3.584 0.682 ----- -6.968 8.882 -0.061 RESID 34 (K): -0.619 -0.462 ----- -0.488 -1.166 0.893 RESID 35 (K): -1.294 -0.175 ----- -1.872 -2.028 -0.323 RESID 36 (T): 9.479 -0.327 ----- 0.144 -3.814 2.725 RESID 37 (C): -3.644 0.354 ----- -6.440 3.284 0.937 RESID 38 (G): 1.674 ----- ----- -0.807 ----- 0.175 RESID 39 (L): 0.146 -0.279 ----- -2.099 -4.670 0.579 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 38 Average Difference: 0.066 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 42 Average Difference: -0.002 +/- 0.249 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: 3.303 ppm Count: 36 Average Difference: 2.747 +/- 1.860 ppm DATA CS_STAT_INFO CB RMS: 4.151 ppm Count: 33 Average Difference: 1.031 +/- 4.084 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 38 Average Difference: -0.151 +/- 0.625 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 122.916 0.655 RESID 2 (A): HA 4.281 4.281 4.636 -0.355 RESID 2 (A): CA 49.802 49.802 51.098 -1.296 RESID 2 (A): CB 16.473 16.473 19.989 -3.516 RESID 2 (A): H 8.594 8.594 8.160 0.434 RESID 3 (C): N 121.201 121.201 120.578 0.623 RESID 3 (C): HA 4.736 4.736 4.624 0.112 RESID 3 (C): CB 35.601 35.601 26.984 8.617 RESID 3 (C): H 8.550 8.550 8.288 0.262 RESID 4 (S): N 120.366 120.366 120.286 0.080 RESID 4 (S): HA 4.559 4.559 4.625 -0.066 RESID 4 (S): CA 54.669 54.669 57.698 -3.029 RESID 4 (S): CB 63.077 63.077 65.939 -2.862 RESID 4 (S): H 8.126 8.126 8.317 -0.191 RESID 5 (D): N 122.090 122.090 121.134 0.956 RESID 5 (D): HA 4.932 4.932 4.774 0.158 RESID 5 (D): CA 51.830 51.830 54.282 -2.452 RESID 5 (D): CB 38.835 38.835 41.370 -2.535 RESID 5 (D): H 8.707 8.707 8.538 0.169 RESID 6 (R): N 125.097 125.097 123.217 1.880 RESID 6 (R): HA 4.244 4.244 4.623 -0.379 RESID 6 (R): CA 53.825 53.825 55.400 -1.575 RESID 6 (R): CB 29.208 29.208 30.367 -1.159 RESID 6 (R): H 8.480 8.480 8.590 -0.110 RESID 7 (A): N 121.251 121.251 124.852 -3.601 RESID 7 (A): HA 4.254 4.254 4.234 0.020 RESID 7 (A): CA 49.514 49.514 52.250 -2.736 RESID 7 (A): CB 16.497 16.497 19.772 -3.275 RESID 7 (A): H 8.014 8.014 8.047 -0.033 RESID 8 (H): N 118.806 118.806 117.684 1.122 RESID 8 (H): HA 4.712 4.712 4.347 0.365 RESID 8 (H): CB 26.767 26.767 29.771 -3.004 RESID 8 (H): H 8.458 8.458 8.672 -0.214 RESID 9 (G): N 108.940 108.940 106.931 2.009 RESID 9 (G): CA 43.767 43.767 45.352 -1.585 RESID 9 (G): H 8.616 8.616 8.495 0.121 RESID 10 (H): N 119.951 119.951 122.091 -2.140 RESID 10 (H): HA 4.892 4.892 4.462 0.430 RESID 10 (H): CA 49.703 49.703 57.880 -8.177 RESID 10 (H): CB 25.474 25.474 29.904 -4.430 RESID 10 (H): H 8.997 8.997 8.465 0.532 RESID 11 (I): N 120.819 120.819 119.309 1.510 RESID 11 (I): HA 3.823 3.823 4.024 -0.201 RESID 11 (I): CA 61.927 61.927 64.738 -2.811 RESID 11 (I): CB 35.377 35.377 37.530 -2.153 RESID 11 (I): H 7.404 7.404 8.135 -0.731 RESID 12 (C): N 117.375 117.375 118.558 -1.183 RESID 12 (C): HA 4.340 4.340 4.221 0.119 RESID 12 (C): CA 55.303 55.303 61.724 -6.421 RESID 12 (C): CB 35.004 35.004 26.164 8.840 RESID 12 (C): H 8.477 8.477 7.875 0.603 RESID 13 (E): N 117.538 117.538 118.731 -1.193 RESID 13 (E): HA 3.913 3.913 4.048 -0.135 RESID 13 (E): CA 56.686 56.686 59.155 -2.469 RESID 13 (E): CB 25.207 25.207 29.129 -3.922 RESID 13 (E): H 8.220 8.220 7.671 0.549 RESID 14 (S): N 113.986 113.986 115.537 -1.551 RESID 14 (S): HA 4.168 4.168 4.029 0.139 RESID 14 (S): CA 58.728 58.728 61.227 -2.499 RESID 14 (S): CB 60.340 60.340 63.160 -2.820 RESID 14 (S): H 7.932 7.932 7.824 0.108 RESID 15 (F): N 117.940 117.940 116.392 1.548 RESID 15 (F): HA 4.930 4.930 5.058 -0.128 RESID 15 (F): CA 54.651 54.651 56.312 -1.661 RESID 15 (F): CB 37.133 37.133 38.560 -1.427 RESID 15 (F): H 7.734 7.734 7.697 0.037 RESID 16 (K): N 120.428 120.428 122.365 -1.937 RESID 16 (K): HA 4.259 4.259 4.309 -0.050 RESID 16 (K): CA 54.889 54.889 59.053 -4.164 RESID 16 (K): CB 29.491 29.491 32.182 -2.691 RESID 16 (K): H 7.117 7.117 7.692 -0.575 RESID 17 (S): N 116.771 116.771 114.839 1.932 RESID 17 (S): HA 4.147 4.147 4.315 -0.168 RESID 17 (S): CA 58.609 58.609 60.016 -1.407 RESID 17 (S): CB 59.470 59.470 62.758 -3.288 RESID 17 (S): H 8.678 8.678 8.658 0.020 RESID 18 (F): N 119.572 119.572 119.247 0.325 RESID 18 (F): HA 4.695 4.695 4.761 -0.066 RESID 18 (F): CA 56.625 56.625 57.760 -1.135 RESID 18 (F): CB 35.901 35.901 38.976 -3.075 RESID 18 (F): H 8.507 8.507 7.724 0.783 RESID 19 (C): N 117.535 117.535 118.481 -0.946 RESID 19 (C): HA 4.172 4.172 4.333 -0.161 RESID 19 (C): CA 57.371 57.371 60.875 -3.504 RESID 19 (C): CB 36.687 36.687 26.437 10.250 RESID 19 (C): H 7.894 7.894 7.459 0.435 RESID 20 (K): N 115.591 115.591 116.783 -1.192 RESID 20 (K): HA 4.458 4.458 4.438 0.020 RESID 20 (K): CA 52.867 52.867 55.112 -2.245 RESID 20 (K): CB 29.268 29.268 31.721 -2.453 RESID 20 (K): H 8.115 8.115 7.905 0.210 RESID 21 (D): N 121.881 121.881 121.440 0.441 RESID 21 (D): HA 4.559 4.559 4.602 -0.043 RESID 21 (D): CA 52.081 52.081 54.359 -2.278 RESID 21 (D): CB 38.455 38.455 42.184 -3.729 RESID 21 (D): H 7.596 7.596 7.750 -0.154 RESID 22 (S): N 120.435 120.435 120.961 -0.526 RESID 22 (S): HA 4.455 4.455 4.446 0.009 RESID 22 (S): CA 56.233 56.233 58.298 -2.065 RESID 22 (S): CB 61.213 61.213 61.749 -0.536 RESID 22 (S): H 8.792 8.792 8.740 0.052 RESID 23 (G): N 110.742 110.742 109.634 1.108 RESID 23 (G): CA 41.701 41.701 44.753 -3.052 RESID 23 (G): H 8.466 8.466 7.855 0.611 RESID 24 (R): N 119.286 119.286 119.264 0.022 RESID 24 (R): HA 3.889 3.889 3.939 -0.050 RESID 24 (R): CA 54.760 54.760 59.230 -4.470 RESID 24 (R): H 8.493 8.493 8.712 -0.219 RESID 25 (N): N 117.272 117.272 118.377 -1.105 RESID 25 (N): HA 4.343 4.343 4.446 -0.103 RESID 25 (N): CA 53.132 53.132 55.927 -2.795 RESID 25 (N): CB 34.603 34.603 37.900 -3.297 RESID 25 (N): H 8.788 8.788 8.500 0.288 RESID 26 (G): N 109.133 109.133 108.918 0.215 RESID 26 (G): CA 44.495 44.495 46.933 -2.438 RESID 26 (G): H 7.876 7.876 7.880 -0.004 RESID 27 (V): N 121.229 121.229 122.098 -0.869 RESID 27 (V): HA 3.452 3.452 3.470 -0.018 RESID 27 (V): CA 63.822 63.822 66.249 -2.428 RESID 27 (V): CB 29.230 29.230 31.678 -2.448 RESID 27 (V): H 7.706 7.706 7.963 -0.257 RESID 28 (K): N 118.992 118.992 118.563 0.429 RESID 28 (K): HA 3.996 3.996 4.062 -0.066 RESID 28 (K): CA 56.538 56.538 58.466 -1.928 RESID 28 (K): CB 29.581 29.581 31.748 -2.167 RESID 28 (K): H 7.570 7.570 7.742 -0.172 RESID 29 (L): N 121.987 121.987 121.077 0.910 RESID 29 (L): HA 3.895 3.895 4.068 -0.173 RESID 29 (L): CA 56.570 56.570 57.958 -1.388 RESID 29 (L): CB 38.736 38.736 41.946 -3.210 RESID 29 (L): H 7.988 7.988 7.701 0.287 RESID 30 (R): N 116.858 116.858 117.017 -0.159 RESID 30 (R): HA 3.637 3.637 4.064 -0.427 RESID 30 (R): CA 57.969 57.969 59.016 -1.047 RESID 30 (R): CB 28.012 28.012 29.964 -1.952 RESID 30 (R): H 8.489 8.489 8.155 0.334 RESID 31 (A): N 116.693 116.693 122.574 -5.881 RESID 31 (A): HA 4.193 4.193 4.327 -0.134 RESID 31 (A): CA 51.444 51.444 54.531 -3.087 RESID 31 (A): CB 16.069 16.069 18.960 -2.891 RESID 31 (A): H 7.249 7.249 7.610 -0.361 RESID 32 (N): N 115.164 115.164 115.475 -0.311 RESID 32 (N): HA 4.839 4.839 4.740 0.099 RESID 32 (N): CA 52.348 52.348 55.147 -2.799 RESID 32 (N): CB 38.116 38.116 39.342 -1.226 RESID 32 (N): H 7.780 7.780 8.533 -0.753 RESID 33 (C): N 121.327 121.327 117.759 3.568 RESID 33 (C): HA 5.463 5.463 4.783 0.680 RESID 33 (C): CA 50.424 50.424 57.448 -7.024 RESID 33 (C): CB 35.893 35.893 27.030 8.863 RESID 33 (C): H 8.194 8.194 8.335 -0.141 RESID 34 (K): N 121.201 121.201 121.837 -0.636 RESID 34 (K): HA 3.694 3.694 4.160 -0.466 RESID 34 (K): CA 59.162 59.162 59.656 -0.494 RESID 34 (K): CB 31.024 31.024 32.185 -1.161 RESID 34 (K): H 8.935 8.935 8.073 0.862 RESID 35 (K): N 116.997 116.997 118.321 -1.324 RESID 35 (K): HA 4.103 4.103 4.283 -0.180 RESID 35 (K): CA 56.315 56.315 58.214 -1.899 RESID 35 (K): CB 30.038 30.038 32.078 -2.040 RESID 35 (K): H 7.471 7.471 7.776 -0.305 RESID 36 (T): N 125.069 125.069 115.623 9.446 RESID 36 (T): HA 3.786 3.786 4.096 -0.310 RESID 36 (T): CA 65.454 65.454 65.266 0.188 RESID 36 (T): CB 65.017 65.017 68.777 -3.760 RESID 36 (T): H 10.727 10.727 7.998 2.729 RESID 37 (C): N 113.289 113.289 117.045 -3.756 RESID 37 (C): HA 4.956 4.956 4.570 0.386 RESID 37 (C): CA 52.837 52.837 59.416 -6.579 RESID 37 (C): CB 32.133 32.133 28.804 3.329 RESID 37 (C): H 8.615 8.615 7.726 0.889 RESID 38 (G): N 110.197 110.197 108.429 1.768 RESID 38 (G): CA 44.374 44.374 45.157 -0.783 RESID 38 (G): H 8.025 8.025 7.850 0.175 RESID 39 (L): N 119.421 119.421 119.216 0.205 RESID 39 (L): HA 4.432 4.432 4.712 -0.280 RESID 39 (L): CA 52.036 52.036 54.125 -2.089 RESID 39 (L): CB 39.035 39.035 43.705 -4.670 RESID 39 (L): H 8.603 8.603 8.014 0.589 N HA C CA CB H RESID 3 (C): 0.623 0.112 ----- ----- 8.617 0.262 RESID 4 (S): 0.080 -0.066 ----- -3.029 -2.862 -0.191 RESID 5 (D): 0.956 0.158 ----- -2.452 -2.535 0.169 RESID 6 (R): 1.880 -0.379 ----- -1.575 -1.159 -0.110 RESID 7 (A): -3.601 0.020 ----- -2.736 -3.275 -0.033 RESID 8 (H): 1.122 0.365 ----- ----- -3.004 -0.214 RESID 9 (G): 2.009 ----- ----- -1.585 ----- 0.121 RESID 10 (H): -2.140 0.430 ----- -8.177 -4.430 0.532 RESID 11 (I): 1.510 -0.201 ----- -2.811 -2.153 -0.731 RESID 12 (C): -1.183 0.119 ----- -6.421 8.840 0.603 RESID 13 (E): -1.193 -0.135 ----- -2.469 -3.922 0.549 RESID 14 (S): -1.551 0.139 ----- -2.499 -2.820 0.108 RESID 15 (F): 1.548 -0.128 ----- -1.661 -1.427 0.037 RESID 16 (K): -1.937 -0.050 ----- -4.164 -2.691 -0.575 RESID 17 (S): 1.932 -0.168 ----- -1.407 -3.288 0.020 RESID 18 (F): 0.325 -0.066 ----- -1.135 -3.075 0.783 RESID 19 (C): -0.946 -0.161 ----- -3.504 10.250 0.435 RESID 20 (K): -1.192 0.020 ----- -2.245 -2.453 0.210 RESID 21 (D): 0.441 -0.043 ----- -2.278 -3.729 -0.154 RESID 22 (S): -0.526 0.009 ----- -2.065 -0.536 0.052 RESID 23 (G): 1.108 ----- ----- -3.052 ----- 0.611 RESID 24 (R): 0.022 -0.050 ----- -4.470 ----- -0.219 RESID 25 (N): -1.105 -0.103 ----- -2.795 -3.297 0.288 RESID 26 (G): 0.215 ----- ----- -2.438 ----- -0.004 RESID 27 (V): -0.869 -0.018 ----- -2.428 -2.448 -0.257 RESID 28 (K): 0.429 -0.066 ----- -1.928 -2.167 -0.172 RESID 29 (L): 0.910 -0.173 ----- -1.388 -3.210 0.287 RESID 30 (R): -0.159 -0.427 ----- -1.047 -1.952 0.334 RESID 31 (A): -5.881 -0.134 ----- -3.087 -2.891 -0.361 RESID 32 (N): -0.311 0.099 ----- -2.799 -1.226 -0.753 RESID 33 (C): 3.568 0.680 ----- -7.024 8.863 -0.141 RESID 34 (K): -0.636 -0.466 ----- -0.494 -1.161 0.862 RESID 35 (K): -1.324 -0.180 ----- -1.899 -2.040 -0.305 RESID 36 (T): 9.446 -0.310 ----- 0.188 -3.760 2.729 RESID 37 (C): -3.756 0.386 ----- -6.579 3.329 0.889 RESID 38 (G): 1.768 ----- ----- -0.783 ----- 0.175 RESID 39 (L): 0.205 -0.280 ----- -2.089 -4.670 0.589 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 38 Average Difference: -0.064 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 42 Average Difference: 0.011 +/- 0.249 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: 3.259 ppm Count: 36 Average Difference: 2.712 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 4.190 ppm Count: 33 Average Difference: 1.085 +/- 4.110 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 38 Average Difference: -0.181 +/- 0.589 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.741 -1.170 RESID 2 (A): HA 4.281 4.281 4.389 -0.108 RESID 2 (A): CA 49.802 49.802 52.223 -2.421 RESID 2 (A): CB 16.473 16.473 19.578 -3.105 RESID 2 (A): H 8.594 8.594 8.227 0.367 RESID 3 (C): N 121.201 121.201 122.167 -0.966 RESID 3 (C): HA 4.736 4.736 4.565 0.171 RESID 3 (C): CB 35.601 35.601 26.774 8.827 RESID 3 (C): H 8.550 8.550 8.507 0.043 RESID 4 (S): N 120.366 120.366 120.701 -0.335 RESID 4 (S): HA 4.559 4.559 4.604 -0.045 RESID 4 (S): CA 54.669 54.669 57.703 -3.034 RESID 4 (S): CB 63.077 63.077 65.922 -2.845 RESID 4 (S): H 8.126 8.126 8.309 -0.183 RESID 5 (D): N 122.090 122.090 121.278 0.812 RESID 5 (D): HA 4.932 4.932 4.905 0.027 RESID 5 (D): CA 51.830 51.830 54.250 -2.420 RESID 5 (D): CB 38.835 38.835 41.364 -2.529 RESID 5 (D): H 8.707 8.707 8.538 0.169 RESID 6 (R): N 125.097 125.097 123.234 1.863 RESID 6 (R): HA 4.244 4.244 4.564 -0.320 RESID 6 (R): CA 53.825 53.825 55.376 -1.551 RESID 6 (R): CB 29.208 29.208 30.330 -1.122 RESID 6 (R): H 8.480 8.480 8.676 -0.196 RESID 7 (A): N 121.251 121.251 124.947 -3.696 RESID 7 (A): HA 4.254 4.254 4.099 0.155 RESID 7 (A): CA 49.514 49.514 52.221 -2.707 RESID 7 (A): CB 16.497 16.497 19.593 -3.096 RESID 7 (A): H 8.014 8.014 7.890 0.124 RESID 8 (H): N 118.806 118.806 117.598 1.208 RESID 8 (H): HA 4.712 4.712 4.179 0.533 RESID 8 (H): CB 26.767 26.767 29.905 -3.138 RESID 8 (H): H 8.458 8.458 8.695 -0.237 RESID 9 (G): N 108.940 108.940 106.052 2.888 RESID 9 (G): CA 43.767 43.767 45.150 -1.383 RESID 9 (G): H 8.616 8.616 8.374 0.242 RESID 10 (H): N 119.951 119.951 120.258 -0.307 RESID 10 (H): HA 4.892 4.892 4.426 0.466 RESID 10 (H): CA 49.703 49.703 57.651 -7.947 RESID 10 (H): CB 25.474 25.474 29.341 -3.867 RESID 10 (H): H 8.997 8.997 8.071 0.926 RESID 11 (I): N 120.819 120.819 120.201 0.618 RESID 11 (I): HA 3.823 3.823 4.008 -0.185 RESID 11 (I): CA 61.927 61.927 64.781 -2.853 RESID 11 (I): CB 35.377 35.377 37.143 -1.766 RESID 11 (I): H 7.404 7.404 7.648 -0.244 RESID 12 (C): N 117.375 117.375 118.278 -0.903 RESID 12 (C): HA 4.340 4.340 4.269 0.071 RESID 12 (C): CA 55.303 55.303 61.406 -6.103 RESID 12 (C): CB 35.004 35.004 26.161 8.843 RESID 12 (C): H 8.477 8.477 7.834 0.643 RESID 13 (E): N 117.538 117.538 119.777 -2.239 RESID 13 (E): HA 3.913 3.913 4.018 -0.105 RESID 13 (E): CA 56.686 56.686 59.288 -2.602 RESID 13 (E): CB 25.207 25.207 29.410 -4.202 RESID 13 (E): H 8.220 8.220 7.722 0.498 RESID 14 (S): N 113.986 113.986 116.071 -2.085 RESID 14 (S): HA 4.168 4.168 4.078 0.090 RESID 14 (S): CA 58.728 58.728 60.769 -2.041 RESID 14 (S): CB 60.340 60.340 63.240 -2.900 RESID 14 (S): H 7.932 7.932 8.398 -0.466 RESID 15 (F): N 117.940 117.940 117.496 0.444 RESID 15 (F): HA 4.930 4.930 5.043 -0.113 RESID 15 (F): CA 54.651 54.651 56.803 -2.151 RESID 15 (F): CB 37.133 37.133 38.337 -1.204 RESID 15 (F): H 7.734 7.734 7.767 -0.033 RESID 16 (K): N 120.428 120.428 121.384 -0.956 RESID 16 (K): HA 4.259 4.259 4.358 -0.099 RESID 16 (K): CA 54.889 54.889 59.120 -4.231 RESID 16 (K): CB 29.491 29.491 32.434 -2.943 RESID 16 (K): H 7.117 7.117 7.711 -0.594 RESID 17 (S): N 116.771 116.771 115.659 1.112 RESID 17 (S): HA 4.147 4.147 4.353 -0.206 RESID 17 (S): CA 58.609 58.609 60.154 -1.545 RESID 17 (S): CB 59.470 59.470 62.988 -3.518 RESID 17 (S): H 8.678 8.678 8.834 -0.156 RESID 18 (F): N 119.572 119.572 119.975 -0.403 RESID 18 (F): HA 4.695 4.695 4.741 -0.046 RESID 18 (F): CA 56.625 56.625 58.083 -1.458 RESID 18 (F): CB 35.901 35.901 38.089 -2.188 RESID 18 (F): H 8.507 8.507 7.675 0.832 RESID 19 (C): N 117.535 117.535 118.062 -0.527 RESID 19 (C): HA 4.172 4.172 4.319 -0.147 RESID 19 (C): CA 57.371 57.371 61.043 -3.672 RESID 19 (C): CB 36.687 36.687 26.310 10.377 RESID 19 (C): H 7.894 7.894 7.472 0.422 RESID 20 (K): N 115.591 115.591 117.247 -1.656 RESID 20 (K): HA 4.458 4.458 4.423 0.035 RESID 20 (K): CA 52.867 52.867 55.259 -2.392 RESID 20 (K): CB 29.268 29.268 31.736 -2.468 RESID 20 (K): H 8.115 8.115 7.858 0.257 RESID 21 (D): N 121.881 121.881 121.704 0.177 RESID 21 (D): HA 4.559 4.559 4.612 -0.053 RESID 21 (D): CA 52.081 52.081 54.487 -2.406 RESID 21 (D): CB 38.455 38.455 42.236 -3.781 RESID 21 (D): H 7.596 7.596 7.951 -0.355 RESID 22 (S): N 120.435 120.435 121.810 -1.375 RESID 22 (S): HA 4.455 4.455 4.459 -0.004 RESID 22 (S): CA 56.233 56.233 58.590 -2.357 RESID 22 (S): CB 61.213 61.213 61.254 -0.041 RESID 22 (S): H 8.792 8.792 8.751 0.041 RESID 23 (G): N 110.742 110.742 110.016 0.726 RESID 23 (G): CA 41.701 41.701 44.965 -3.264 RESID 23 (G): H 8.466 8.466 7.879 0.587 RESID 24 (R): N 119.286 119.286 120.461 -1.175 RESID 24 (R): HA 3.889 3.889 3.949 -0.060 RESID 24 (R): CA 54.760 54.760 59.488 -4.728 RESID 24 (R): H 8.493 8.493 8.777 -0.284 RESID 25 (N): N 117.272 117.272 117.799 -0.527 RESID 25 (N): HA 4.343 4.343 4.425 -0.082 RESID 25 (N): CA 53.132 53.132 55.838 -2.706 RESID 25 (N): CB 34.603 34.603 37.568 -2.965 RESID 25 (N): H 8.788 8.788 8.647 0.141 RESID 26 (G): N 109.133 109.133 108.192 0.941 RESID 26 (G): CA 44.495 44.495 46.896 -2.401 RESID 26 (G): H 7.876 7.876 7.500 0.376 RESID 27 (V): N 121.229 121.229 122.478 -1.249 RESID 27 (V): HA 3.452 3.452 3.482 -0.030 RESID 27 (V): CA 63.822 63.822 66.954 -3.132 RESID 27 (V): CB 29.230 29.230 31.738 -2.509 RESID 27 (V): H 7.706 7.706 8.120 -0.414 RESID 28 (K): N 118.992 118.992 118.605 0.387 RESID 28 (K): HA 3.996 3.996 4.054 -0.058 RESID 28 (K): CA 56.538 56.538 58.516 -1.978 RESID 28 (K): CB 29.581 29.581 31.749 -2.168 RESID 28 (K): H 7.570 7.570 8.191 -0.621 RESID 29 (L): N 121.987 121.987 121.066 0.921 RESID 29 (L): HA 3.895 3.895 4.069 -0.174 RESID 29 (L): CA 56.570 56.570 57.928 -1.358 RESID 29 (L): CB 38.736 38.736 41.937 -3.201 RESID 29 (L): H 7.988 7.988 7.701 0.287 RESID 30 (R): N 116.858 116.858 117.033 -0.175 RESID 30 (R): HA 3.637 3.637 4.083 -0.446 RESID 30 (R): CA 57.969 57.969 58.946 -0.977 RESID 30 (R): CB 28.012 28.012 29.953 -1.941 RESID 30 (R): H 8.489 8.489 8.153 0.336 RESID 31 (A): N 116.693 116.693 122.653 -5.960 RESID 31 (A): HA 4.193 4.193 4.325 -0.132 RESID 31 (A): CA 51.444 51.444 54.526 -3.082 RESID 31 (A): CB 16.069 16.069 18.993 -2.924 RESID 31 (A): H 7.249 7.249 7.604 -0.355 RESID 32 (N): N 115.164 115.164 115.567 -0.403 RESID 32 (N): HA 4.839 4.839 4.717 0.122 RESID 32 (N): CA 52.348 52.348 55.183 -2.835 RESID 32 (N): CB 38.116 38.116 39.306 -1.190 RESID 32 (N): H 7.780 7.780 8.532 -0.752 RESID 33 (C): N 121.327 121.327 117.863 3.464 RESID 33 (C): HA 5.463 5.463 4.781 0.682 RESID 33 (C): CA 50.424 50.424 57.364 -6.940 RESID 33 (C): CB 35.893 35.893 26.902 8.991 RESID 33 (C): H 8.194 8.194 8.280 -0.086 RESID 34 (K): N 121.201 121.201 121.791 -0.590 RESID 34 (K): HA 3.694 3.694 4.148 -0.454 RESID 34 (K): CA 59.162 59.162 59.654 -0.492 RESID 34 (K): CB 31.024 31.024 32.187 -1.163 RESID 34 (K): H 8.935 8.935 7.995 0.940 RESID 35 (K): N 116.997 116.997 118.261 -1.264 RESID 35 (K): HA 4.103 4.103 4.271 -0.168 RESID 35 (K): CA 56.315 56.315 58.194 -1.879 RESID 35 (K): CB 30.038 30.038 32.068 -2.030 RESID 35 (K): H 7.471 7.471 7.808 -0.337 RESID 36 (T): N 125.069 125.069 115.502 9.567 RESID 36 (T): HA 3.786 3.786 4.121 -0.335 RESID 36 (T): CA 65.454 65.454 65.290 0.164 RESID 36 (T): CB 65.017 65.017 68.852 -3.835 RESID 36 (T): H 10.727 10.727 8.003 2.724 RESID 37 (C): N 113.289 113.289 117.680 -4.391 RESID 37 (C): HA 4.956 4.956 4.619 0.337 RESID 37 (C): CA 52.837 52.837 58.437 -5.600 RESID 37 (C): CB 32.133 32.133 29.052 3.081 RESID 37 (C): H 8.615 8.615 7.627 0.988 RESID 38 (G): N 110.197 110.197 108.631 1.566 RESID 38 (G): CA 44.374 44.374 45.093 -0.719 RESID 38 (G): H 8.025 8.025 7.948 0.077 RESID 39 (L): N 119.421 119.421 119.277 0.144 RESID 39 (L): HA 4.432 4.432 4.710 -0.278 RESID 39 (L): CA 52.036 52.036 54.124 -2.088 RESID 39 (L): CB 39.035 39.035 43.695 -4.660 RESID 39 (L): H 8.603 8.603 8.037 0.566 N HA C CA CB H RESID 3 (C): -0.966 0.171 ----- ----- 8.827 0.043 RESID 4 (S): -0.335 -0.045 ----- -3.034 -2.845 -0.183 RESID 5 (D): 0.812 0.027 ----- -2.420 -2.529 0.169 RESID 6 (R): 1.863 -0.320 ----- -1.551 -1.122 -0.196 RESID 7 (A): -3.696 0.155 ----- -2.707 -3.096 0.124 RESID 8 (H): 1.208 0.533 ----- ----- -3.138 -0.237 RESID 9 (G): 2.888 ----- ----- -1.383 ----- 0.242 RESID 10 (H): -0.307 0.466 ----- -7.947 -3.867 0.926 RESID 11 (I): 0.618 -0.185 ----- -2.853 -1.766 -0.244 RESID 12 (C): -0.903 0.071 ----- -6.103 8.843 0.643 RESID 13 (E): -2.239 -0.105 ----- -2.602 -4.202 0.498 RESID 14 (S): -2.085 0.090 ----- -2.041 -2.900 -0.466 RESID 15 (F): 0.444 -0.113 ----- -2.151 -1.204 -0.033 RESID 16 (K): -0.956 -0.099 ----- -4.231 -2.943 -0.594 RESID 17 (S): 1.112 -0.206 ----- -1.545 -3.518 -0.156 RESID 18 (F): -0.403 -0.046 ----- -1.458 -2.188 0.832 RESID 19 (C): -0.527 -0.147 ----- -3.672 10.377 0.422 RESID 20 (K): -1.656 0.035 ----- -2.392 -2.468 0.257 RESID 21 (D): 0.177 -0.053 ----- -2.406 -3.781 -0.355 RESID 22 (S): -1.375 -0.004 ----- -2.357 -0.041 0.041 RESID 23 (G): 0.726 ----- ----- -3.264 ----- 0.587 RESID 24 (R): -1.175 -0.060 ----- -4.728 ----- -0.284 RESID 25 (N): -0.527 -0.082 ----- -2.706 -2.965 0.141 RESID 26 (G): 0.941 ----- ----- -2.401 ----- 0.376 RESID 27 (V): -1.249 -0.030 ----- -3.132 -2.509 -0.414 RESID 28 (K): 0.387 -0.058 ----- -1.978 -2.168 -0.621 RESID 29 (L): 0.921 -0.174 ----- -1.358 -3.201 0.287 RESID 30 (R): -0.175 -0.446 ----- -0.977 -1.941 0.336 RESID 31 (A): -5.960 -0.132 ----- -3.082 -2.924 -0.355 RESID 32 (N): -0.403 0.122 ----- -2.835 -1.190 -0.752 RESID 33 (C): 3.464 0.682 ----- -6.940 8.991 -0.086 RESID 34 (K): -0.590 -0.454 ----- -0.492 -1.163 0.940 RESID 35 (K): -1.264 -0.168 ----- -1.879 -2.030 -0.337 RESID 36 (T): 9.567 -0.335 ----- 0.164 -3.835 2.724 RESID 37 (C): -4.391 0.337 ----- -5.600 3.081 0.988 RESID 38 (G): 1.566 ----- ----- -0.719 ----- 0.077 RESID 39 (L): 0.144 -0.278 ----- -2.088 -4.660 0.566 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 38 Average Difference: 0.145 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 42 Average Difference: -0.002 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.240 ppm Count: 36 Average Difference: 2.758 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 4.179 ppm Count: 33 Average Difference: 1.005 +/- 4.119 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 38 Average Difference: -0.165 +/- 0.622 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 126.545 -2.974 RESID 2 (A): HA 4.281 4.281 4.369 -0.088 RESID 2 (A): CA 49.802 49.802 51.794 -1.992 RESID 2 (A): CB 16.473 16.473 18.390 -1.917 RESID 2 (A): H 8.594 8.594 8.316 0.278 RESID 3 (C): N 121.201 121.201 123.081 -1.880 RESID 3 (C): HA 4.736 4.736 4.651 0.085 RESID 3 (C): CB 35.601 35.601 27.383 8.218 RESID 3 (C): H 8.550 8.550 8.494 0.056 RESID 4 (S): N 120.366 120.366 120.276 0.090 RESID 4 (S): HA 4.559 4.559 4.499 0.060 RESID 4 (S): CA 54.669 54.669 57.770 -3.101 RESID 4 (S): CB 63.077 63.077 65.710 -2.633 RESID 4 (S): H 8.126 8.126 8.376 -0.250 RESID 5 (D): N 122.090 122.090 121.060 1.030 RESID 5 (D): HA 4.932 4.932 4.928 0.004 RESID 5 (D): CA 51.830 51.830 53.882 -2.052 RESID 5 (D): CB 38.835 38.835 41.829 -2.994 RESID 5 (D): H 8.707 8.707 8.508 0.199 RESID 6 (R): N 125.097 125.097 122.508 2.589 RESID 6 (R): HA 4.244 4.244 4.595 -0.351 RESID 6 (R): CA 53.825 53.825 55.378 -1.553 RESID 6 (R): CB 29.208 29.208 30.582 -1.374 RESID 6 (R): H 8.480 8.480 8.627 -0.147 RESID 7 (A): N 121.251 121.251 124.692 -3.441 RESID 7 (A): HA 4.254 4.254 4.229 0.025 RESID 7 (A): CA 49.514 49.514 51.954 -2.440 RESID 7 (A): CB 16.497 16.497 19.791 -3.295 RESID 7 (A): H 8.014 8.014 7.998 0.016 RESID 8 (H): N 118.806 118.806 117.693 1.113 RESID 8 (H): HA 4.712 4.712 4.330 0.382 RESID 8 (H): CB 26.767 26.767 29.944 -3.177 RESID 8 (H): H 8.458 8.458 8.800 -0.342 RESID 9 (G): N 108.940 108.940 106.700 2.240 RESID 9 (G): CA 43.767 43.767 45.288 -1.521 RESID 9 (G): H 8.616 8.616 8.568 0.048 RESID 10 (H): N 119.951 119.951 122.965 -3.014 RESID 10 (H): HA 4.892 4.892 4.511 0.381 RESID 10 (H): CA 49.703 49.703 57.224 -7.521 RESID 10 (H): CB 25.474 25.474 29.569 -4.095 RESID 10 (H): H 8.997 8.997 8.531 0.466 RESID 11 (I): N 120.819 120.819 119.549 1.270 RESID 11 (I): HA 3.823 3.823 3.877 -0.054 RESID 11 (I): CA 61.927 61.927 64.973 -3.046 RESID 11 (I): CB 35.377 35.377 37.318 -1.941 RESID 11 (I): H 7.404 7.404 8.194 -0.790 RESID 12 (C): N 117.375 117.375 118.051 -0.676 RESID 12 (C): HA 4.340 4.340 4.234 0.106 RESID 12 (C): CA 55.303 55.303 61.624 -6.321 RESID 12 (C): CB 35.004 35.004 26.084 8.920 RESID 12 (C): H 8.477 8.477 7.911 0.566 RESID 13 (E): N 117.538 117.538 119.141 -1.603 RESID 13 (E): HA 3.913 3.913 4.081 -0.168 RESID 13 (E): CA 56.686 56.686 59.303 -2.617 RESID 13 (E): CB 25.207 25.207 29.451 -4.244 RESID 13 (E): H 8.220 8.220 7.658 0.562 RESID 14 (S): N 113.986 113.986 115.809 -1.823 RESID 14 (S): HA 4.168 4.168 3.890 0.278 RESID 14 (S): CA 58.728 58.728 61.125 -2.397 RESID 14 (S): CB 60.340 60.340 63.017 -2.678 RESID 14 (S): H 7.932 7.932 8.169 -0.237 RESID 15 (F): N 117.940 117.940 116.231 1.709 RESID 15 (F): HA 4.930 4.930 5.066 -0.136 RESID 15 (F): CA 54.651 54.651 56.477 -1.826 RESID 15 (F): CB 37.133 37.133 38.761 -1.627 RESID 15 (F): H 7.734 7.734 7.548 0.186 RESID 16 (K): N 120.428 120.428 121.326 -0.898 RESID 16 (K): HA 4.259 4.259 4.348 -0.089 RESID 16 (K): CA 54.889 54.889 59.242 -4.353 RESID 16 (K): CB 29.491 29.491 32.322 -2.831 RESID 16 (K): H 7.117 7.117 7.641 -0.524 RESID 17 (S): N 116.771 116.771 115.623 1.148 RESID 17 (S): HA 4.147 4.147 4.348 -0.201 RESID 17 (S): CA 58.609 58.609 59.962 -1.353 RESID 17 (S): CB 59.470 59.470 62.752 -3.282 RESID 17 (S): H 8.678 8.678 8.689 -0.011 RESID 18 (F): N 119.572 119.572 119.042 0.530 RESID 18 (F): HA 4.695 4.695 5.138 -0.443 RESID 18 (F): CA 56.625 56.625 57.337 -0.712 RESID 18 (F): CB 35.901 35.901 38.756 -2.855 RESID 18 (F): H 8.507 8.507 7.677 0.830 RESID 19 (C): N 117.535 117.535 118.183 -0.648 RESID 19 (C): HA 4.172 4.172 4.370 -0.198 RESID 19 (C): CA 57.371 57.371 60.596 -3.225 RESID 19 (C): CB 36.687 36.687 26.272 10.415 RESID 19 (C): H 7.894 7.894 7.586 0.308 RESID 20 (K): N 115.591 115.591 117.445 -1.854 RESID 20 (K): HA 4.458 4.458 4.401 0.057 RESID 20 (K): CA 52.867 52.867 55.375 -2.508 RESID 20 (K): CB 29.268 29.268 31.952 -2.684 RESID 20 (K): H 8.115 8.115 7.931 0.184 RESID 21 (D): N 121.881 121.881 122.900 -1.019 RESID 21 (D): HA 4.559 4.559 4.678 -0.119 RESID 21 (D): CA 52.081 52.081 54.527 -2.446 RESID 21 (D): CB 38.455 38.455 41.484 -3.029 RESID 21 (D): H 7.596 7.596 7.632 -0.036 RESID 22 (S): N 120.435 120.435 119.866 0.569 RESID 22 (S): HA 4.455 4.455 4.413 0.042 RESID 22 (S): CA 56.233 56.233 58.348 -2.115 RESID 22 (S): CB 61.213 61.213 61.705 -0.492 RESID 22 (S): H 8.792 8.792 8.789 0.003 RESID 23 (G): N 110.742 110.742 109.852 0.890 RESID 23 (G): CA 41.701 41.701 44.787 -3.086 RESID 23 (G): H 8.466 8.466 7.893 0.573 RESID 24 (R): N 119.286 119.286 120.143 -0.857 RESID 24 (R): HA 3.889 3.889 3.855 0.034 RESID 24 (R): CA 54.760 54.760 59.650 -4.889 RESID 24 (R): H 8.493 8.493 8.763 -0.270 RESID 25 (N): N 117.272 117.272 116.900 0.372 RESID 25 (N): HA 4.343 4.343 4.438 -0.095 RESID 25 (N): CA 53.132 53.132 56.034 -2.902 RESID 25 (N): CB 34.603 34.603 37.486 -2.883 RESID 25 (N): H 8.788 8.788 8.600 0.188 RESID 26 (G): N 109.133 109.133 108.662 0.471 RESID 26 (G): CA 44.495 44.495 47.056 -2.561 RESID 26 (G): H 7.876 7.876 7.638 0.238 RESID 27 (V): N 121.229 121.229 122.215 -0.986 RESID 27 (V): HA 3.452 3.452 3.626 -0.174 RESID 27 (V): CA 63.822 63.822 65.677 -1.855 RESID 27 (V): CB 29.230 29.230 31.141 -1.911 RESID 27 (V): H 7.706 7.706 8.070 -0.364 RESID 28 (K): N 118.992 118.992 119.136 -0.144 RESID 28 (K): HA 3.996 3.996 4.050 -0.054 RESID 28 (K): CA 56.538 56.538 59.459 -2.921 RESID 28 (K): CB 29.581 29.581 32.172 -2.591 RESID 28 (K): H 7.570 7.570 8.083 -0.513 RESID 29 (L): N 121.987 121.987 119.822 2.165 RESID 29 (L): HA 3.895 3.895 4.088 -0.193 RESID 29 (L): CA 56.570 56.570 57.635 -1.065 RESID 29 (L): CB 38.736 38.736 41.909 -3.173 RESID 29 (L): H 7.988 7.988 7.234 0.754 RESID 30 (R): N 116.858 116.858 117.363 -0.505 RESID 30 (R): HA 3.637 3.637 4.067 -0.430 RESID 30 (R): CA 57.969 57.969 59.029 -1.060 RESID 30 (R): CB 28.012 28.012 29.933 -1.921 RESID 30 (R): H 8.489 8.489 8.195 0.294 RESID 31 (A): N 116.693 116.693 122.485 -5.792 RESID 31 (A): HA 4.193 4.193 4.258 -0.065 RESID 31 (A): CA 51.444 51.444 54.775 -3.331 RESID 31 (A): CB 16.069 16.069 18.884 -2.816 RESID 31 (A): H 7.249 7.249 7.590 -0.341 RESID 32 (N): N 115.164 115.164 114.451 0.713 RESID 32 (N): HA 4.839 4.839 4.735 0.104 RESID 32 (N): CA 52.348 52.348 54.945 -2.597 RESID 32 (N): CB 38.116 38.116 39.245 -1.129 RESID 32 (N): H 7.780 7.780 8.085 -0.305 RESID 33 (C): N 121.327 121.327 117.679 3.648 RESID 33 (C): HA 5.463 5.463 4.769 0.694 RESID 33 (C): CA 50.424 50.424 57.489 -7.064 RESID 33 (C): CB 35.893 35.893 26.829 9.064 RESID 33 (C): H 8.194 8.194 8.361 -0.167 RESID 34 (K): N 121.201 121.201 122.195 -0.994 RESID 34 (K): HA 3.694 3.694 4.216 -0.522 RESID 34 (K): CA 59.162 59.162 59.335 -0.173 RESID 34 (K): CB 31.024 31.024 32.019 -0.995 RESID 34 (K): H 8.935 8.935 8.257 0.678 RESID 35 (K): N 116.997 116.997 119.241 -2.244 RESID 35 (K): HA 4.103 4.103 4.362 -0.259 RESID 35 (K): CA 56.315 56.315 58.806 -2.491 RESID 35 (K): CB 30.038 30.038 32.655 -2.617 RESID 35 (K): H 7.471 7.471 7.529 -0.058 RESID 36 (T): N 125.069 125.069 116.142 8.927 RESID 36 (T): HA 3.786 3.786 4.086 -0.300 RESID 36 (T): CA 65.454 65.454 65.277 0.177 RESID 36 (T): CB 65.017 65.017 68.544 -3.527 RESID 36 (T): H 10.727 10.727 8.048 2.679 RESID 37 (C): N 113.289 113.289 117.059 -3.770 RESID 37 (C): HA 4.956 4.956 4.542 0.414 RESID 37 (C): CA 52.837 52.837 59.658 -6.821 RESID 37 (C): CB 32.133 32.133 28.738 3.395 RESID 37 (C): H 8.615 8.615 7.726 0.889 RESID 38 (G): N 110.197 110.197 108.127 2.070 RESID 38 (G): CA 44.374 44.374 45.030 -0.656 RESID 38 (G): H 8.025 8.025 7.864 0.161 RESID 39 (L): N 119.421 119.421 118.524 0.897 RESID 39 (L): HA 4.432 4.432 4.730 -0.298 RESID 39 (L): CA 52.036 52.036 54.100 -2.064 RESID 39 (L): CB 39.035 39.035 43.484 -4.449 RESID 39 (L): H 8.603 8.603 7.957 0.646 N HA C CA CB H RESID 3 (C): -1.880 0.085 ----- ----- 8.218 0.056 RESID 4 (S): 0.090 0.060 ----- -3.101 -2.633 -0.250 RESID 5 (D): 1.030 0.004 ----- -2.052 -2.994 0.199 RESID 6 (R): 2.589 -0.351 ----- -1.553 -1.374 -0.147 RESID 7 (A): -3.441 0.025 ----- -2.440 -3.295 0.016 RESID 8 (H): 1.113 0.382 ----- ----- -3.177 -0.342 RESID 9 (G): 2.240 ----- ----- -1.521 ----- 0.048 RESID 10 (H): -3.014 0.381 ----- -7.521 -4.095 0.466 RESID 11 (I): 1.270 -0.054 ----- -3.046 -1.941 -0.790 RESID 12 (C): -0.676 0.106 ----- -6.321 8.920 0.566 RESID 13 (E): -1.603 -0.168 ----- -2.617 -4.244 0.562 RESID 14 (S): -1.823 0.278 ----- -2.397 -2.678 -0.237 RESID 15 (F): 1.709 -0.136 ----- -1.826 -1.627 0.186 RESID 16 (K): -0.898 -0.089 ----- -4.353 -2.831 -0.524 RESID 17 (S): 1.148 -0.201 ----- -1.353 -3.282 -0.011 RESID 18 (F): 0.530 -0.443 ----- -0.712 -2.855 0.830 RESID 19 (C): -0.648 -0.198 ----- -3.225 10.415 0.308 RESID 20 (K): -1.854 0.057 ----- -2.508 -2.684 0.184 RESID 21 (D): -1.019 -0.119 ----- -2.446 -3.029 -0.036 RESID 22 (S): 0.569 0.042 ----- -2.115 -0.492 0.003 RESID 23 (G): 0.890 ----- ----- -3.086 ----- 0.573 RESID 24 (R): -0.857 0.034 ----- -4.889 ----- -0.270 RESID 25 (N): 0.372 -0.095 ----- -2.902 -2.883 0.188 RESID 26 (G): 0.471 ----- ----- -2.561 ----- 0.238 RESID 27 (V): -0.986 -0.174 ----- -1.855 -1.911 -0.364 RESID 28 (K): -0.144 -0.054 ----- -2.921 -2.591 -0.513 RESID 29 (L): 2.165 -0.193 ----- -1.065 -3.173 0.754 RESID 30 (R): -0.505 -0.430 ----- -1.060 -1.921 0.294 RESID 31 (A): -5.792 -0.065 ----- -3.331 -2.816 -0.341 RESID 32 (N): 0.713 0.104 ----- -2.597 -1.129 -0.305 RESID 33 (C): 3.648 0.694 ----- -7.064 9.064 -0.167 RESID 34 (K): -0.994 -0.522 ----- -0.173 -0.995 0.678 RESID 35 (K): -2.244 -0.259 ----- -2.491 -2.617 -0.058 RESID 36 (T): 8.927 -0.300 ----- 0.177 -3.527 2.679 RESID 37 (C): -3.770 0.414 ----- -6.821 3.395 0.889 RESID 38 (G): 2.070 ----- ----- -0.656 ----- 0.161 RESID 39 (L): 0.897 -0.298 ----- -2.064 -4.449 0.646 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 38 Average Difference: 0.071 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 42 Average Difference: 0.014 +/- 0.256 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: 3.277 ppm Count: 36 Average Difference: 2.735 +/- 1.830 ppm DATA CS_STAT_INFO CB RMS: 4.139 ppm Count: 33 Average Difference: 1.005 +/- 4.077 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 38 Average Difference: -0.170 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.362 -0.791 RESID 2 (A): HA 4.281 4.281 4.520 -0.239 RESID 2 (A): CA 49.802 49.802 51.763 -1.961 RESID 2 (A): CB 16.473 16.473 19.697 -3.224 RESID 2 (A): H 8.594 8.594 8.176 0.418 RESID 3 (C): N 121.201 121.201 122.391 -1.190 RESID 3 (C): HA 4.736 4.736 4.663 0.073 RESID 3 (C): CB 35.601 35.601 27.124 8.477 RESID 3 (C): H 8.550 8.550 8.727 -0.177 RESID 4 (S): N 120.366 120.366 120.159 0.207 RESID 4 (S): HA 4.559 4.559 4.501 0.058 RESID 4 (S): CA 54.669 54.669 57.937 -3.268 RESID 4 (S): CB 63.077 63.077 65.548 -2.471 RESID 4 (S): H 8.126 8.126 8.366 -0.240 RESID 5 (D): N 122.090 122.090 120.920 1.170 RESID 5 (D): HA 4.932 4.932 5.003 -0.071 RESID 5 (D): CA 51.830 51.830 53.842 -2.012 RESID 5 (D): CB 38.835 38.835 41.673 -2.838 RESID 5 (D): H 8.707 8.707 8.516 0.191 RESID 6 (R): N 125.097 125.097 123.149 1.948 RESID 6 (R): HA 4.244 4.244 4.580 -0.336 RESID 6 (R): CA 53.825 53.825 55.430 -1.605 RESID 6 (R): CB 29.208 29.208 30.286 -1.078 RESID 6 (R): H 8.480 8.480 8.656 -0.176 RESID 7 (A): N 121.251 121.251 124.417 -3.166 RESID 7 (A): HA 4.254 4.254 4.059 0.195 RESID 7 (A): CA 49.514 49.514 52.082 -2.568 RESID 7 (A): CB 16.497 16.497 19.569 -3.072 RESID 7 (A): H 8.014 8.014 7.899 0.115 RESID 8 (H): N 118.806 118.806 117.232 1.574 RESID 8 (H): HA 4.712 4.712 4.286 0.426 RESID 8 (H): CB 26.767 26.767 30.186 -3.420 RESID 8 (H): H 8.458 8.458 8.605 -0.147 RESID 9 (G): N 108.940 108.940 106.869 2.071 RESID 9 (G): CA 43.767 43.767 45.502 -1.735 RESID 9 (G): H 8.616 8.616 8.500 0.116 RESID 10 (H): N 119.951 119.951 122.008 -2.057 RESID 10 (H): HA 4.892 4.892 4.417 0.475 RESID 10 (H): CA 49.703 49.703 58.116 -8.413 RESID 10 (H): CB 25.474 25.474 29.947 -4.473 RESID 10 (H): H 8.997 8.997 8.639 0.358 RESID 11 (I): N 120.819 120.819 118.925 1.894 RESID 11 (I): HA 3.823 3.823 3.899 -0.076 RESID 11 (I): CA 61.927 61.927 65.159 -3.232 RESID 11 (I): CB 35.377 35.377 37.355 -1.978 RESID 11 (I): H 7.404 7.404 8.464 -1.060 RESID 12 (C): N 117.375 117.375 118.198 -0.823 RESID 12 (C): HA 4.340 4.340 4.186 0.154 RESID 12 (C): CA 55.303 55.303 61.322 -6.019 RESID 12 (C): CB 35.004 35.004 26.120 8.884 RESID 12 (C): H 8.477 8.477 8.257 0.220 RESID 13 (E): N 117.538 117.538 118.612 -1.074 RESID 13 (E): HA 3.913 3.913 4.019 -0.106 RESID 13 (E): CA 56.686 56.686 59.050 -2.364 RESID 13 (E): CB 25.207 25.207 29.125 -3.918 RESID 13 (E): H 8.220 8.220 7.684 0.536 RESID 14 (S): N 113.986 113.986 115.457 -1.471 RESID 14 (S): HA 4.168 4.168 3.924 0.244 RESID 14 (S): CA 58.728 58.728 61.393 -2.665 RESID 14 (S): CB 60.340 60.340 63.121 -2.781 RESID 14 (S): H 7.932 7.932 8.141 -0.209 RESID 15 (F): N 117.940 117.940 115.933 2.007 RESID 15 (F): HA 4.930 4.930 5.104 -0.174 RESID 15 (F): CA 54.651 54.651 56.348 -1.697 RESID 15 (F): CB 37.133 37.133 38.398 -1.265 RESID 15 (F): H 7.734 7.734 7.779 -0.045 RESID 16 (K): N 120.428 120.428 122.154 -1.726 RESID 16 (K): HA 4.259 4.259 4.310 -0.051 RESID 16 (K): CA 54.889 54.889 59.181 -4.292 RESID 16 (K): CB 29.491 29.491 32.159 -2.668 RESID 16 (K): H 7.117 7.117 7.740 -0.623 RESID 17 (S): N 116.771 116.771 114.591 2.180 RESID 17 (S): HA 4.147 4.147 4.264 -0.117 RESID 17 (S): CA 58.609 58.609 59.224 -0.615 RESID 17 (S): CB 59.470 59.470 62.695 -3.225 RESID 17 (S): H 8.678 8.678 8.666 0.012 RESID 18 (F): N 119.572 119.572 118.889 0.683 RESID 18 (F): HA 4.695 4.695 4.757 -0.062 RESID 18 (F): CA 56.625 56.625 58.004 -1.379 RESID 18 (F): CB 35.901 35.901 38.677 -2.776 RESID 18 (F): H 8.507 8.507 7.745 0.762 RESID 19 (C): N 117.535 117.535 118.144 -0.609 RESID 19 (C): HA 4.172 4.172 4.333 -0.161 RESID 19 (C): CA 57.371 57.371 60.819 -3.448 RESID 19 (C): CB 36.687 36.687 26.332 10.354 RESID 19 (C): H 7.894 7.894 7.459 0.435 RESID 20 (K): N 115.591 115.591 117.025 -1.434 RESID 20 (K): HA 4.458 4.458 4.402 0.056 RESID 20 (K): CA 52.867 52.867 55.452 -2.585 RESID 20 (K): CB 29.268 29.268 31.679 -2.411 RESID 20 (K): H 8.115 8.115 7.760 0.355 RESID 21 (D): N 121.881 121.881 121.692 0.189 RESID 21 (D): HA 4.559 4.559 4.684 -0.125 RESID 21 (D): CA 52.081 52.081 53.939 -1.858 RESID 21 (D): CB 38.455 38.455 42.650 -4.195 RESID 21 (D): H 7.596 7.596 7.656 -0.060 RESID 22 (S): N 120.435 120.435 121.227 -0.792 RESID 22 (S): HA 4.455 4.455 4.397 0.058 RESID 22 (S): CA 56.233 56.233 58.925 -2.692 RESID 22 (S): CB 61.213 61.213 63.389 -2.176 RESID 22 (S): H 8.792 8.792 8.733 0.059 RESID 23 (G): N 110.742 110.742 108.930 1.812 RESID 23 (G): CA 41.701 41.701 44.201 -2.500 RESID 23 (G): H 8.466 8.466 7.606 0.860 RESID 24 (R): N 119.286 119.286 118.984 0.302 RESID 24 (R): HA 3.889 3.889 3.934 -0.045 RESID 24 (R): CA 54.760 54.760 59.346 -4.586 RESID 24 (R): H 8.493 8.493 8.699 -0.206 RESID 25 (N): N 117.272 117.272 118.891 -1.619 RESID 25 (N): HA 4.343 4.343 4.382 -0.039 RESID 25 (N): CA 53.132 53.132 56.154 -3.022 RESID 25 (N): CB 34.603 34.603 37.825 -3.223 RESID 25 (N): H 8.788 8.788 8.546 0.242 RESID 26 (G): N 109.133 109.133 108.026 1.107 RESID 26 (G): CA 44.495 44.495 46.908 -2.413 RESID 26 (G): H 7.876 7.876 7.641 0.235 RESID 27 (V): N 121.229 121.229 122.311 -1.082 RESID 27 (V): HA 3.452 3.452 3.475 -0.023 RESID 27 (V): CA 63.822 63.822 66.698 -2.876 RESID 27 (V): CB 29.230 29.230 31.692 -2.462 RESID 27 (V): H 7.706 7.706 7.639 0.067 RESID 28 (K): N 118.992 118.992 118.656 0.336 RESID 28 (K): HA 3.996 3.996 4.068 -0.072 RESID 28 (K): CA 56.538 56.538 58.450 -1.912 RESID 28 (K): CB 29.581 29.581 31.745 -2.164 RESID 28 (K): H 7.570 7.570 8.283 -0.713 RESID 29 (L): N 121.987 121.987 121.033 0.954 RESID 29 (L): HA 3.895 3.895 4.075 -0.180 RESID 29 (L): CA 56.570 56.570 57.963 -1.393 RESID 29 (L): CB 38.736 38.736 41.911 -3.175 RESID 29 (L): H 7.988 7.988 7.704 0.284 RESID 30 (R): N 116.858 116.858 116.971 -0.113 RESID 30 (R): HA 3.637 3.637 4.106 -0.469 RESID 30 (R): CA 57.969 57.969 58.914 -0.945 RESID 30 (R): CB 28.012 28.012 29.979 -1.967 RESID 30 (R): H 8.489 8.489 8.142 0.347 RESID 31 (A): N 116.693 116.693 122.656 -5.963 RESID 31 (A): HA 4.193 4.193 4.303 -0.110 RESID 31 (A): CA 51.444 51.444 54.591 -3.147 RESID 31 (A): CB 16.069 16.069 18.909 -2.840 RESID 31 (A): H 7.249 7.249 7.622 -0.373 RESID 32 (N): N 115.164 115.164 115.419 -0.255 RESID 32 (N): HA 4.839 4.839 4.705 0.134 RESID 32 (N): CA 52.348 52.348 55.196 -2.848 RESID 32 (N): CB 38.116 38.116 39.254 -1.138 RESID 32 (N): H 7.780 7.780 8.554 -0.774 RESID 33 (C): N 121.327 121.327 117.736 3.591 RESID 33 (C): HA 5.463 5.463 4.740 0.723 RESID 33 (C): CA 50.424 50.424 57.499 -7.075 RESID 33 (C): CB 35.893 35.893 26.745 9.148 RESID 33 (C): H 8.194 8.194 8.269 -0.075 RESID 34 (K): N 121.201 121.201 122.172 -0.971 RESID 34 (K): HA 3.694 3.694 4.188 -0.494 RESID 34 (K): CA 59.162 59.162 59.444 -0.282 RESID 34 (K): CB 31.024 31.024 31.982 -0.958 RESID 34 (K): H 8.935 8.935 8.245 0.690 RESID 35 (K): N 116.997 116.997 119.771 -2.774 RESID 35 (K): HA 4.103 4.103 4.296 -0.193 RESID 35 (K): CA 56.315 56.315 58.924 -2.609 RESID 35 (K): CB 30.038 30.038 32.688 -2.650 RESID 35 (K): H 7.471 7.471 7.558 -0.087 RESID 36 (T): N 125.069 125.069 116.057 9.012 RESID 36 (T): HA 3.786 3.786 4.059 -0.273 RESID 36 (T): CA 65.454 65.454 65.285 0.169 RESID 36 (T): CB 65.017 65.017 68.862 -3.845 RESID 36 (T): H 10.727 10.727 7.974 2.752 RESID 37 (C): N 113.289 113.289 117.476 -4.187 RESID 37 (C): HA 4.956 4.956 4.563 0.393 RESID 37 (C): CA 52.837 52.837 59.765 -6.928 RESID 37 (C): CB 32.133 32.133 28.685 3.448 RESID 37 (C): H 8.615 8.615 7.844 0.771 RESID 38 (G): N 110.197 110.197 108.230 1.967 RESID 38 (G): CA 44.374 44.374 45.067 -0.693 RESID 38 (G): H 8.025 8.025 7.868 0.157 RESID 39 (L): N 119.421 119.421 120.957 -1.536 RESID 39 (L): HA 4.432 4.432 4.662 -0.230 RESID 39 (L): CA 52.036 52.036 53.798 -1.762 RESID 39 (L): CB 39.035 39.035 43.602 -4.567 RESID 39 (L): H 8.603 8.603 7.886 0.717 N HA C CA CB H RESID 3 (C): -1.190 0.073 ----- ----- 8.477 -0.177 RESID 4 (S): 0.207 0.058 ----- -3.268 -2.471 -0.240 RESID 5 (D): 1.170 -0.071 ----- -2.012 -2.838 0.191 RESID 6 (R): 1.948 -0.336 ----- -1.605 -1.078 -0.176 RESID 7 (A): -3.166 0.195 ----- -2.568 -3.072 0.115 RESID 8 (H): 1.574 0.426 ----- ----- -3.420 -0.147 RESID 9 (G): 2.071 ----- ----- -1.735 ----- 0.116 RESID 10 (H): -2.057 0.475 ----- -8.413 -4.473 0.358 RESID 11 (I): 1.894 -0.076 ----- -3.232 -1.978 -1.060 RESID 12 (C): -0.823 0.154 ----- -6.019 8.884 0.220 RESID 13 (E): -1.074 -0.106 ----- -2.364 -3.918 0.536 RESID 14 (S): -1.471 0.244 ----- -2.665 -2.781 -0.209 RESID 15 (F): 2.007 -0.174 ----- -1.697 -1.265 -0.045 RESID 16 (K): -1.726 -0.051 ----- -4.292 -2.668 -0.623 RESID 17 (S): 2.180 -0.117 ----- -0.615 -3.225 0.012 RESID 18 (F): 0.683 -0.062 ----- -1.379 -2.776 0.762 RESID 19 (C): -0.609 -0.161 ----- -3.448 10.354 0.435 RESID 20 (K): -1.434 0.056 ----- -2.585 -2.411 0.355 RESID 21 (D): 0.189 -0.125 ----- -1.858 -4.195 -0.060 RESID 22 (S): -0.792 0.058 ----- -2.692 -2.176 0.059 RESID 23 (G): 1.812 ----- ----- -2.500 ----- 0.860 RESID 24 (R): 0.302 -0.045 ----- -4.586 ----- -0.206 RESID 25 (N): -1.619 -0.039 ----- -3.022 -3.223 0.242 RESID 26 (G): 1.107 ----- ----- -2.413 ----- 0.235 RESID 27 (V): -1.082 -0.023 ----- -2.876 -2.462 0.067 RESID 28 (K): 0.336 -0.072 ----- -1.912 -2.164 -0.713 RESID 29 (L): 0.954 -0.180 ----- -1.393 -3.175 0.284 RESID 30 (R): -0.113 -0.469 ----- -0.945 -1.967 0.347 RESID 31 (A): -5.963 -0.110 ----- -3.147 -2.840 -0.373 RESID 32 (N): -0.255 0.134 ----- -2.848 -1.138 -0.774 RESID 33 (C): 3.591 0.723 ----- -7.075 9.148 -0.075 RESID 34 (K): -0.971 -0.494 ----- -0.282 -0.958 0.690 RESID 35 (K): -2.774 -0.193 ----- -2.609 -2.650 -0.087 RESID 36 (T): 9.012 -0.273 ----- 0.169 -3.845 2.752 RESID 37 (C): -4.187 0.393 ----- -6.928 3.448 0.771 RESID 38 (G): 1.967 ----- ----- -0.693 ----- 0.157 RESID 39 (L): -1.536 -0.230 ----- -1.762 -4.567 0.717 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 38 Average Difference: 0.017 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 42 Average Difference: -0.020 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.322 ppm Count: 36 Average Difference: 2.756 +/- 1.881 ppm DATA CS_STAT_INFO CB RMS: 4.230 ppm Count: 33 Average Difference: 1.110 +/- 4.145 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 38 Average Difference: -0.151 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.277 -0.706 RESID 2 (A): HA 4.281 4.281 4.342 -0.061 RESID 2 (A): CA 49.802 49.802 52.165 -2.363 RESID 2 (A): CB 16.473 16.473 19.033 -2.560 RESID 2 (A): H 8.594 8.594 8.211 0.383 RESID 3 (C): N 121.201 121.201 124.348 -3.147 RESID 3 (C): HA 4.736 4.736 4.552 0.184 RESID 3 (C): CB 35.601 35.601 25.526 10.075 RESID 3 (C): H 8.550 8.550 8.683 -0.133 RESID 4 (S): N 120.366 120.366 120.947 -0.581 RESID 4 (S): HA 4.559 4.559 4.582 -0.023 RESID 4 (S): CA 54.669 54.669 57.643 -2.974 RESID 4 (S): CB 63.077 63.077 65.917 -2.840 RESID 4 (S): H 8.126 8.126 8.166 -0.040 RESID 5 (D): N 122.090 122.090 121.127 0.963 RESID 5 (D): HA 4.932 4.932 4.814 0.118 RESID 5 (D): CA 51.830 51.830 54.025 -2.195 RESID 5 (D): CB 38.835 38.835 41.430 -2.595 RESID 5 (D): H 8.707 8.707 8.555 0.152 RESID 6 (R): N 125.097 125.097 122.822 2.275 RESID 6 (R): HA 4.244 4.244 4.590 -0.346 RESID 6 (R): CA 53.825 53.825 55.450 -1.625 RESID 6 (R): CB 29.208 29.208 30.401 -1.194 RESID 6 (R): H 8.480 8.480 8.496 -0.016 RESID 7 (A): N 121.251 121.251 124.737 -3.486 RESID 7 (A): HA 4.254 4.254 4.106 0.148 RESID 7 (A): CA 49.514 49.514 52.009 -2.495 RESID 7 (A): CB 16.497 16.497 19.725 -3.228 RESID 7 (A): H 8.014 8.014 7.973 0.041 RESID 8 (H): N 118.806 118.806 117.585 1.221 RESID 8 (H): HA 4.712 4.712 4.340 0.372 RESID 8 (H): CB 26.767 26.767 29.857 -3.090 RESID 8 (H): H 8.458 8.458 8.606 -0.148 RESID 9 (G): N 108.940 108.940 106.247 2.693 RESID 9 (G): CA 43.767 43.767 45.420 -1.653 RESID 9 (G): H 8.616 8.616 8.549 0.067 RESID 10 (H): N 119.951 119.951 121.374 -1.423 RESID 10 (H): HA 4.892 4.892 4.491 0.401 RESID 10 (H): CA 49.703 49.703 58.665 -8.962 RESID 10 (H): CB 25.474 25.474 29.647 -4.173 RESID 10 (H): H 8.997 8.997 8.615 0.382 RESID 11 (I): N 120.819 120.819 119.365 1.454 RESID 11 (I): HA 3.823 3.823 3.977 -0.154 RESID 11 (I): CA 61.927 61.927 65.346 -3.419 RESID 11 (I): CB 35.377 35.377 37.415 -2.038 RESID 11 (I): H 7.404 7.404 8.440 -1.036 RESID 12 (C): N 117.375 117.375 118.293 -0.918 RESID 12 (C): HA 4.340 4.340 4.213 0.127 RESID 12 (C): CA 55.303 55.303 61.368 -6.065 RESID 12 (C): CB 35.004 35.004 26.137 8.867 RESID 12 (C): H 8.477 8.477 8.295 0.182 RESID 13 (E): N 117.538 117.538 118.882 -1.344 RESID 13 (E): HA 3.913 3.913 4.053 -0.140 RESID 13 (E): CA 56.686 56.686 59.066 -2.380 RESID 13 (E): CB 25.207 25.207 29.266 -4.059 RESID 13 (E): H 8.220 8.220 7.825 0.395 RESID 14 (S): N 113.986 113.986 116.585 -2.599 RESID 14 (S): HA 4.168 4.168 4.131 0.037 RESID 14 (S): CA 58.728 58.728 60.818 -2.090 RESID 14 (S): CB 60.340 60.340 63.380 -3.040 RESID 14 (S): H 7.932 7.932 8.436 -0.504 RESID 15 (F): N 117.940 117.940 117.165 0.775 RESID 15 (F): HA 4.930 4.930 5.091 -0.161 RESID 15 (F): CA 54.651 54.651 57.142 -2.491 RESID 15 (F): CB 37.133 37.133 38.846 -1.713 RESID 15 (F): H 7.734 7.734 8.093 -0.359 RESID 16 (K): N 120.428 120.428 121.758 -1.330 RESID 16 (K): HA 4.259 4.259 4.307 -0.048 RESID 16 (K): CA 54.889 54.889 59.021 -4.132 RESID 16 (K): CB 29.491 29.491 32.188 -2.697 RESID 16 (K): H 7.117 7.117 7.699 -0.583 RESID 17 (S): N 116.771 116.771 115.117 1.654 RESID 17 (S): HA 4.147 4.147 4.294 -0.147 RESID 17 (S): CA 58.609 58.609 59.664 -1.055 RESID 17 (S): CB 59.470 59.470 62.789 -3.319 RESID 17 (S): H 8.678 8.678 8.592 0.086 RESID 18 (F): N 119.572 119.572 118.909 0.663 RESID 18 (F): HA 4.695 4.695 5.089 -0.394 RESID 18 (F): CA 56.625 56.625 57.409 -0.784 RESID 18 (F): CB 35.901 35.901 38.151 -2.250 RESID 18 (F): H 8.507 8.507 7.665 0.842 RESID 19 (C): N 117.535 117.535 117.438 0.097 RESID 19 (C): HA 4.172 4.172 4.368 -0.196 RESID 19 (C): CA 57.371 57.371 60.216 -2.845 RESID 19 (C): CB 36.687 36.687 26.534 10.153 RESID 19 (C): H 7.894 7.894 7.489 0.405 RESID 20 (K): N 115.591 115.591 117.699 -2.108 RESID 20 (K): HA 4.458 4.458 4.451 0.007 RESID 20 (K): CA 52.867 52.867 55.372 -2.505 RESID 20 (K): CB 29.268 29.268 31.993 -2.725 RESID 20 (K): H 8.115 8.115 7.856 0.259 RESID 21 (D): N 121.881 121.881 122.796 -0.915 RESID 21 (D): HA 4.559 4.559 4.784 -0.225 RESID 21 (D): CA 52.081 52.081 54.529 -2.448 RESID 21 (D): CB 38.455 38.455 42.017 -3.562 RESID 21 (D): H 7.596 7.596 7.580 0.016 RESID 22 (S): N 120.435 120.435 118.973 1.462 RESID 22 (S): HA 4.455 4.455 4.334 0.121 RESID 22 (S): CA 56.233 56.233 59.115 -2.882 RESID 22 (S): CB 61.213 61.213 63.359 -2.146 RESID 22 (S): H 8.792 8.792 8.530 0.262 RESID 23 (G): N 110.742 110.742 110.126 0.616 RESID 23 (G): CA 41.701 41.701 43.653 -1.952 RESID 23 (G): H 8.466 8.466 7.714 0.752 RESID 24 (R): N 119.286 119.286 118.855 0.431 RESID 24 (R): HA 3.889 3.889 3.951 -0.062 RESID 24 (R): CA 54.760 54.760 59.227 -4.466 RESID 24 (R): H 8.493 8.493 8.764 -0.271 RESID 25 (N): N 117.272 117.272 119.141 -1.869 RESID 25 (N): HA 4.343 4.343 4.371 -0.028 RESID 25 (N): CA 53.132 53.132 55.939 -2.807 RESID 25 (N): CB 34.603 34.603 37.891 -3.288 RESID 25 (N): H 8.788 8.788 8.326 0.462 RESID 26 (G): N 109.133 109.133 108.464 0.669 RESID 26 (G): CA 44.495 44.495 47.091 -2.596 RESID 26 (G): H 7.876 7.876 7.758 0.118 RESID 27 (V): N 121.229 121.229 122.239 -1.010 RESID 27 (V): HA 3.452 3.452 3.613 -0.161 RESID 27 (V): CA 63.822 63.822 65.917 -2.095 RESID 27 (V): CB 29.230 29.230 31.227 -1.997 RESID 27 (V): H 7.706 7.706 7.680 0.026 RESID 28 (K): N 118.992 118.992 119.193 -0.201 RESID 28 (K): HA 3.996 3.996 4.027 -0.031 RESID 28 (K): CA 56.538 56.538 59.381 -2.843 RESID 28 (K): CB 29.581 29.581 32.060 -2.479 RESID 28 (K): H 7.570 7.570 8.231 -0.661 RESID 29 (L): N 121.987 121.987 120.975 1.012 RESID 29 (L): HA 3.895 3.895 4.069 -0.174 RESID 29 (L): CA 56.570 56.570 57.809 -1.239 RESID 29 (L): CB 38.736 38.736 42.035 -3.299 RESID 29 (L): H 7.988 7.988 7.659 0.329 RESID 30 (R): N 116.858 116.858 117.194 -0.336 RESID 30 (R): HA 3.637 3.637 4.042 -0.405 RESID 30 (R): CA 57.969 57.969 59.089 -1.120 RESID 30 (R): CB 28.012 28.012 29.930 -1.918 RESID 30 (R): H 8.489 8.489 8.184 0.305 RESID 31 (A): N 116.693 116.693 122.471 -5.778 RESID 31 (A): HA 4.193 4.193 4.273 -0.080 RESID 31 (A): CA 51.444 51.444 54.668 -3.224 RESID 31 (A): CB 16.069 16.069 18.821 -2.752 RESID 31 (A): H 7.249 7.249 7.604 -0.355 RESID 32 (N): N 115.164 115.164 115.242 -0.078 RESID 32 (N): HA 4.839 4.839 4.715 0.124 RESID 32 (N): CA 52.348 52.348 55.047 -2.699 RESID 32 (N): CB 38.116 38.116 39.190 -1.074 RESID 32 (N): H 7.780 7.780 8.269 -0.489 RESID 33 (C): N 121.327 121.327 117.828 3.499 RESID 33 (C): HA 5.463 5.463 4.793 0.670 RESID 33 (C): CA 50.424 50.424 57.445 -7.021 RESID 33 (C): CB 35.893 35.893 26.984 8.909 RESID 33 (C): H 8.194 8.194 8.349 -0.155 RESID 34 (K): N 121.201 121.201 121.992 -0.791 RESID 34 (K): HA 3.694 3.694 4.212 -0.518 RESID 34 (K): CA 59.162 59.162 59.611 -0.449 RESID 34 (K): CB 31.024 31.024 32.106 -1.082 RESID 34 (K): H 8.935 8.935 8.260 0.675 RESID 35 (K): N 116.997 116.997 118.988 -1.991 RESID 35 (K): HA 4.103 4.103 4.363 -0.260 RESID 35 (K): CA 56.315 56.315 58.233 -1.918 RESID 35 (K): CB 30.038 30.038 32.251 -2.213 RESID 35 (K): H 7.471 7.471 7.657 -0.186 RESID 36 (T): N 125.069 125.069 116.949 8.120 RESID 36 (T): HA 3.786 3.786 3.977 -0.191 RESID 36 (T): CA 65.454 65.454 65.967 -0.513 RESID 36 (T): CB 65.017 65.017 69.027 -4.010 RESID 36 (T): H 10.727 10.727 7.887 2.840 RESID 37 (C): N 113.289 113.289 116.959 -3.670 RESID 37 (C): HA 4.956 4.956 4.411 0.545 RESID 37 (C): CA 52.837 52.837 60.821 -7.984 RESID 37 (C): CB 32.133 32.133 27.415 4.718 RESID 37 (C): H 8.615 8.615 7.868 0.747 RESID 38 (G): N 110.197 110.197 107.733 2.464 RESID 38 (G): CA 44.374 44.374 45.079 -0.705 RESID 38 (G): H 8.025 8.025 7.825 0.200 RESID 39 (L): N 119.421 119.421 119.989 -0.568 RESID 39 (L): HA 4.432 4.432 4.659 -0.227 RESID 39 (L): CA 52.036 52.036 54.403 -2.366 RESID 39 (L): CB 39.035 39.035 43.557 -4.522 RESID 39 (L): H 8.603 8.603 7.859 0.744 N HA C CA CB H RESID 3 (C): -3.147 0.184 ----- ----- 10.075 -0.133 RESID 4 (S): -0.581 -0.023 ----- -2.974 -2.840 -0.040 RESID 5 (D): 0.963 0.118 ----- -2.195 -2.595 0.152 RESID 6 (R): 2.275 -0.346 ----- -1.625 -1.194 -0.016 RESID 7 (A): -3.486 0.148 ----- -2.495 -3.228 0.041 RESID 8 (H): 1.221 0.372 ----- ----- -3.090 -0.148 RESID 9 (G): 2.693 ----- ----- -1.653 ----- 0.067 RESID 10 (H): -1.423 0.401 ----- -8.962 -4.173 0.382 RESID 11 (I): 1.454 -0.154 ----- -3.419 -2.038 -1.036 RESID 12 (C): -0.918 0.127 ----- -6.065 8.867 0.182 RESID 13 (E): -1.344 -0.140 ----- -2.380 -4.059 0.395 RESID 14 (S): -2.599 0.037 ----- -2.090 -3.040 -0.504 RESID 15 (F): 0.775 -0.161 ----- -2.491 -1.713 -0.359 RESID 16 (K): -1.330 -0.048 ----- -4.132 -2.697 -0.583 RESID 17 (S): 1.654 -0.147 ----- -1.055 -3.319 0.086 RESID 18 (F): 0.663 -0.394 ----- -0.784 -2.250 0.842 RESID 19 (C): 0.097 -0.196 ----- -2.845 10.153 0.405 RESID 20 (K): -2.108 0.007 ----- -2.505 -2.725 0.259 RESID 21 (D): -0.915 -0.225 ----- -2.448 -3.562 0.016 RESID 22 (S): 1.462 0.121 ----- -2.882 -2.146 0.262 RESID 23 (G): 0.616 ----- ----- -1.952 ----- 0.752 RESID 24 (R): 0.431 -0.062 ----- -4.466 ----- -0.271 RESID 25 (N): -1.869 -0.028 ----- -2.807 -3.288 0.462 RESID 26 (G): 0.669 ----- ----- -2.596 ----- 0.118 RESID 27 (V): -1.010 -0.161 ----- -2.095 -1.997 0.026 RESID 28 (K): -0.201 -0.031 ----- -2.843 -2.479 -0.661 RESID 29 (L): 1.012 -0.174 ----- -1.239 -3.299 0.329 RESID 30 (R): -0.336 -0.405 ----- -1.120 -1.918 0.305 RESID 31 (A): -5.778 -0.080 ----- -3.224 -2.752 -0.355 RESID 32 (N): -0.078 0.124 ----- -2.699 -1.074 -0.489 RESID 33 (C): 3.499 0.670 ----- -7.021 8.909 -0.155 RESID 34 (K): -0.791 -0.518 ----- -0.449 -1.082 0.675 RESID 35 (K): -1.991 -0.260 ----- -1.918 -2.213 -0.186 RESID 36 (T): 8.120 -0.191 ----- -0.513 -4.010 2.840 RESID 37 (C): -3.670 0.545 ----- -7.984 4.718 0.747 RESID 38 (G): 2.464 ----- ----- -0.705 ----- 0.200 RESID 39 (L): -0.568 -0.227 ----- -2.366 -4.522 0.744 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 38 Average Difference: 0.126 +/- 2.362 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 42 Average Difference: -0.006 +/- 0.258 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: 3.407 ppm Count: 36 Average Difference: 2.816 +/- 1.946 ppm DATA CS_STAT_INFO CB RMS: 4.309 ppm Count: 33 Average Difference: 1.004 +/- 4.255 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 38 Average Difference: -0.151 +/- 0.617 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.770 -0.199 RESID 2 (A): HA 4.281 4.281 4.571 -0.290 RESID 2 (A): CA 49.802 49.802 51.403 -1.601 RESID 2 (A): CB 16.473 16.473 19.859 -3.386 RESID 2 (A): H 8.594 8.594 8.315 0.279 RESID 3 (C): N 121.201 121.201 119.388 1.813 RESID 3 (C): HA 4.736 4.736 4.624 0.112 RESID 3 (C): CB 35.601 35.601 26.687 8.914 RESID 3 (C): H 8.550 8.550 8.268 0.282 RESID 4 (S): N 120.366 120.366 120.692 -0.326 RESID 4 (S): HA 4.559 4.559 4.502 0.057 RESID 4 (S): CA 54.669 54.669 57.671 -3.002 RESID 4 (S): CB 63.077 63.077 64.445 -1.369 RESID 4 (S): H 8.126 8.126 8.400 -0.274 RESID 5 (D): N 122.090 122.090 120.764 1.326 RESID 5 (D): HA 4.932 4.932 5.066 -0.134 RESID 5 (D): CA 51.830 51.830 53.782 -1.952 RESID 5 (D): CB 38.835 38.835 41.740 -2.905 RESID 5 (D): H 8.707 8.707 8.504 0.203 RESID 6 (R): N 125.097 125.097 123.596 1.501 RESID 6 (R): HA 4.244 4.244 4.544 -0.300 RESID 6 (R): CA 53.825 53.825 55.140 -1.315 RESID 6 (R): CB 29.208 29.208 30.586 -1.378 RESID 6 (R): H 8.480 8.480 8.565 -0.085 RESID 7 (A): N 121.251 121.251 124.949 -3.698 RESID 7 (A): HA 4.254 4.254 4.174 0.080 RESID 7 (A): CA 49.514 49.514 52.232 -2.718 RESID 7 (A): CB 16.497 16.497 19.558 -3.061 RESID 7 (A): H 8.014 8.014 7.876 0.138 RESID 8 (H): N 118.806 118.806 117.408 1.398 RESID 8 (H): HA 4.712 4.712 4.295 0.417 RESID 8 (H): CB 26.767 26.767 30.208 -3.441 RESID 8 (H): H 8.458 8.458 8.750 -0.292 RESID 9 (G): N 108.940 108.940 106.168 2.772 RESID 9 (G): CA 43.767 43.767 45.431 -1.665 RESID 9 (G): H 8.616 8.616 8.552 0.064 RESID 10 (H): N 119.951 119.951 121.209 -1.258 RESID 10 (H): HA 4.892 4.892 4.481 0.411 RESID 10 (H): CA 49.703 49.703 58.528 -8.825 RESID 10 (H): CB 25.474 25.474 29.711 -4.237 RESID 10 (H): H 8.997 8.997 8.536 0.461 RESID 11 (I): N 120.819 120.819 119.332 1.487 RESID 11 (I): HA 3.823 3.823 3.948 -0.125 RESID 11 (I): CA 61.927 61.927 65.395 -3.468 RESID 11 (I): CB 35.377 35.377 37.308 -1.931 RESID 11 (I): H 7.404 7.404 8.428 -1.024 RESID 12 (C): N 117.375 117.375 119.078 -1.703 RESID 12 (C): HA 4.340 4.340 4.216 0.124 RESID 12 (C): CA 55.303 55.303 61.660 -6.357 RESID 12 (C): CB 35.004 35.004 26.340 8.665 RESID 12 (C): H 8.477 8.477 8.298 0.179 RESID 13 (E): N 117.538 117.538 118.577 -1.039 RESID 13 (E): HA 3.913 3.913 4.082 -0.169 RESID 13 (E): CA 56.686 56.686 58.953 -2.268 RESID 13 (E): CB 25.207 25.207 29.068 -3.861 RESID 13 (E): H 8.220 8.220 7.834 0.386 RESID 14 (S): N 113.986 113.986 117.279 -3.293 RESID 14 (S): HA 4.168 4.168 4.095 0.073 RESID 14 (S): CA 58.728 58.728 60.836 -2.108 RESID 14 (S): CB 60.340 60.340 63.310 -2.970 RESID 14 (S): H 7.932 7.932 8.390 -0.458 RESID 15 (F): N 117.940 117.940 117.674 0.266 RESID 15 (F): HA 4.930 4.930 5.013 -0.083 RESID 15 (F): CA 54.651 54.651 56.937 -2.286 RESID 15 (F): CB 37.133 37.133 38.295 -1.162 RESID 15 (F): H 7.734 7.734 8.071 -0.337 RESID 16 (K): N 120.428 120.428 121.829 -1.401 RESID 16 (K): HA 4.259 4.259 4.309 -0.050 RESID 16 (K): CA 54.889 54.889 59.127 -4.238 RESID 16 (K): CB 29.491 29.491 32.168 -2.677 RESID 16 (K): H 7.117 7.117 7.678 -0.561 RESID 17 (S): N 116.771 116.771 114.443 2.328 RESID 17 (S): HA 4.147 4.147 4.274 -0.127 RESID 17 (S): CA 58.609 58.609 59.090 -0.481 RESID 17 (S): CB 59.470 59.470 62.691 -3.221 RESID 17 (S): H 8.678 8.678 8.733 -0.055 RESID 18 (F): N 119.572 119.572 119.067 0.505 RESID 18 (F): HA 4.695 4.695 4.707 -0.012 RESID 18 (F): CA 56.625 56.625 57.967 -1.341 RESID 18 (F): CB 35.901 35.901 38.232 -2.331 RESID 18 (F): H 8.507 8.507 7.714 0.793 RESID 19 (C): N 117.535 117.535 118.107 -0.572 RESID 19 (C): HA 4.172 4.172 4.331 -0.159 RESID 19 (C): CA 57.371 57.371 60.671 -3.300 RESID 19 (C): CB 36.687 36.687 26.406 10.281 RESID 19 (C): H 7.894 7.894 7.488 0.406 RESID 20 (K): N 115.591 115.591 117.676 -2.085 RESID 20 (K): HA 4.458 4.458 4.420 0.038 RESID 20 (K): CA 52.867 52.867 55.431 -2.564 RESID 20 (K): CB 29.268 29.268 31.821 -2.553 RESID 20 (K): H 8.115 8.115 7.808 0.307 RESID 21 (D): N 121.881 121.881 122.026 -0.145 RESID 21 (D): HA 4.559 4.559 4.741 -0.182 RESID 21 (D): CA 52.081 52.081 54.443 -2.362 RESID 21 (D): CB 38.455 38.455 42.558 -4.103 RESID 21 (D): H 7.596 7.596 7.681 -0.085 RESID 22 (S): N 120.435 120.435 120.465 -0.030 RESID 22 (S): HA 4.455 4.455 4.392 0.063 RESID 22 (S): CA 56.233 56.233 59.289 -3.056 RESID 22 (S): CB 61.213 61.213 63.542 -2.329 RESID 22 (S): H 8.792 8.792 8.637 0.155 RESID 23 (G): N 110.742 110.742 108.588 2.154 RESID 23 (G): CA 41.701 41.701 44.203 -2.502 RESID 23 (G): H 8.466 8.466 7.838 0.628 RESID 24 (R): N 119.286 119.286 119.409 -0.123 RESID 24 (R): HA 3.889 3.889 3.912 -0.023 RESID 24 (R): CA 54.760 54.760 59.957 -5.197 RESID 24 (R): H 8.493 8.493 8.604 -0.111 RESID 25 (N): N 117.272 117.272 117.883 -0.611 RESID 25 (N): HA 4.343 4.343 4.374 -0.031 RESID 25 (N): CA 53.132 53.132 56.149 -3.017 RESID 25 (N): CB 34.603 34.603 37.988 -3.385 RESID 25 (N): H 8.788 8.788 8.623 0.165 RESID 26 (G): N 109.133 109.133 108.103 1.030 RESID 26 (G): CA 44.495 44.495 46.866 -2.371 RESID 26 (G): H 7.876 7.876 7.619 0.257 RESID 27 (V): N 121.229 121.229 122.240 -1.011 RESID 27 (V): HA 3.452 3.452 3.464 -0.012 RESID 27 (V): CA 63.822 63.822 66.196 -2.374 RESID 27 (V): CB 29.230 29.230 31.624 -2.394 RESID 27 (V): H 7.706 7.706 7.629 0.077 RESID 28 (K): N 118.992 118.992 118.616 0.376 RESID 28 (K): HA 3.996 3.996 4.064 -0.068 RESID 28 (K): CA 56.538 56.538 58.426 -1.888 RESID 28 (K): CB 29.581 29.581 31.724 -2.143 RESID 28 (K): H 7.570 7.570 8.287 -0.717 RESID 29 (L): N 121.987 121.987 121.023 0.964 RESID 29 (L): HA 3.895 3.895 4.058 -0.163 RESID 29 (L): CA 56.570 56.570 57.956 -1.386 RESID 29 (L): CB 38.736 38.736 41.903 -3.167 RESID 29 (L): H 7.988 7.988 7.688 0.300 RESID 30 (R): N 116.858 116.858 116.963 -0.105 RESID 30 (R): HA 3.637 3.637 4.104 -0.467 RESID 30 (R): CA 57.969 57.969 58.928 -0.959 RESID 30 (R): CB 28.012 28.012 29.980 -1.968 RESID 30 (R): H 8.489 8.489 8.136 0.353 RESID 31 (A): N 116.693 116.693 122.641 -5.948 RESID 31 (A): HA 4.193 4.193 4.304 -0.111 RESID 31 (A): CA 51.444 51.444 54.594 -3.150 RESID 31 (A): CB 16.069 16.069 18.901 -2.832 RESID 31 (A): H 7.249 7.249 7.619 -0.370 RESID 32 (N): N 115.164 115.164 115.413 -0.249 RESID 32 (N): HA 4.839 4.839 4.716 0.123 RESID 32 (N): CA 52.348 52.348 55.199 -2.851 RESID 32 (N): CB 38.116 38.116 39.238 -1.122 RESID 32 (N): H 7.780 7.780 8.554 -0.774 RESID 33 (C): N 121.327 121.327 117.701 3.626 RESID 33 (C): HA 5.463 5.463 4.741 0.722 RESID 33 (C): CA 50.424 50.424 57.525 -7.101 RESID 33 (C): CB 35.893 35.893 26.782 9.111 RESID 33 (C): H 8.194 8.194 8.341 -0.147 RESID 34 (K): N 121.201 121.201 122.232 -1.031 RESID 34 (K): HA 3.694 3.694 4.195 -0.501 RESID 34 (K): CA 59.162 59.162 59.458 -0.296 RESID 34 (K): CB 31.024 31.024 31.991 -0.967 RESID 34 (K): H 8.935 8.935 8.242 0.693 RESID 35 (K): N 116.997 116.997 119.766 -2.769 RESID 35 (K): HA 4.103 4.103 4.292 -0.189 RESID 35 (K): CA 56.315 56.315 58.942 -2.627 RESID 35 (K): CB 30.038 30.038 32.678 -2.640 RESID 35 (K): H 7.471 7.471 7.546 -0.075 RESID 36 (T): N 125.069 125.069 116.528 8.541 RESID 36 (T): HA 3.786 3.786 4.055 -0.269 RESID 36 (T): CA 65.454 65.454 65.614 -0.160 RESID 36 (T): CB 65.017 65.017 68.833 -3.816 RESID 36 (T): H 10.727 10.727 7.968 2.759 RESID 37 (C): N 113.289 113.289 117.518 -4.229 RESID 37 (C): HA 4.956 4.956 4.556 0.400 RESID 37 (C): CA 52.837 52.837 59.111 -6.274 RESID 37 (C): CB 32.133 32.133 28.743 3.390 RESID 37 (C): H 8.615 8.615 7.792 0.823 RESID 38 (G): N 110.197 110.197 107.674 2.523 RESID 38 (G): CA 44.374 44.374 44.999 -0.625 RESID 38 (G): H 8.025 8.025 7.917 0.108 RESID 39 (L): N 119.421 119.421 121.066 -1.645 RESID 39 (L): HA 4.432 4.432 4.666 -0.234 RESID 39 (L): CA 52.036 52.036 53.866 -1.830 RESID 39 (L): CB 39.035 39.035 43.630 -4.596 RESID 39 (L): H 8.603 8.603 7.904 0.699 N HA C CA CB H RESID 3 (C): 1.813 0.112 ----- ----- 8.914 0.282 RESID 4 (S): -0.326 0.057 ----- -3.002 -1.369 -0.274 RESID 5 (D): 1.326 -0.134 ----- -1.952 -2.905 0.203 RESID 6 (R): 1.501 -0.300 ----- -1.315 -1.378 -0.085 RESID 7 (A): -3.698 0.080 ----- -2.718 -3.061 0.138 RESID 8 (H): 1.398 0.417 ----- ----- -3.441 -0.292 RESID 9 (G): 2.772 ----- ----- -1.665 ----- 0.064 RESID 10 (H): -1.258 0.411 ----- -8.825 -4.237 0.461 RESID 11 (I): 1.487 -0.125 ----- -3.468 -1.931 -1.024 RESID 12 (C): -1.703 0.124 ----- -6.357 8.665 0.179 RESID 13 (E): -1.039 -0.169 ----- -2.268 -3.861 0.386 RESID 14 (S): -3.293 0.073 ----- -2.108 -2.970 -0.458 RESID 15 (F): 0.266 -0.083 ----- -2.286 -1.162 -0.337 RESID 16 (K): -1.401 -0.050 ----- -4.238 -2.677 -0.561 RESID 17 (S): 2.328 -0.127 ----- -0.481 -3.221 -0.055 RESID 18 (F): 0.505 -0.012 ----- -1.341 -2.331 0.793 RESID 19 (C): -0.572 -0.159 ----- -3.300 10.281 0.406 RESID 20 (K): -2.085 0.038 ----- -2.564 -2.553 0.307 RESID 21 (D): -0.145 -0.182 ----- -2.362 -4.103 -0.085 RESID 22 (S): -0.030 0.063 ----- -3.056 -2.329 0.155 RESID 23 (G): 2.154 ----- ----- -2.502 ----- 0.628 RESID 24 (R): -0.123 -0.023 ----- -5.197 ----- -0.111 RESID 25 (N): -0.611 -0.031 ----- -3.017 -3.385 0.165 RESID 26 (G): 1.030 ----- ----- -2.371 ----- 0.257 RESID 27 (V): -1.011 -0.012 ----- -2.374 -2.394 0.077 RESID 28 (K): 0.376 -0.068 ----- -1.888 -2.143 -0.717 RESID 29 (L): 0.964 -0.163 ----- -1.386 -3.167 0.300 RESID 30 (R): -0.105 -0.467 ----- -0.959 -1.968 0.353 RESID 31 (A): -5.948 -0.111 ----- -3.150 -2.832 -0.370 RESID 32 (N): -0.249 0.123 ----- -2.851 -1.122 -0.774 RESID 33 (C): 3.626 0.722 ----- -7.101 9.111 -0.147 RESID 34 (K): -1.031 -0.501 ----- -0.296 -0.967 0.693 RESID 35 (K): -2.769 -0.189 ----- -2.627 -2.640 -0.075 RESID 36 (T): 8.541 -0.269 ----- -0.160 -3.816 2.759 RESID 37 (C): -4.229 0.400 ----- -6.274 3.390 0.823 RESID 38 (G): 2.523 ----- ----- -0.625 ----- 0.108 RESID 39 (L): -1.645 -0.234 ----- -1.830 -4.596 0.699 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 38 Average Difference: 0.023 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 42 Average Difference: -0.006 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.347 ppm Count: 36 Average Difference: 2.764 +/- 1.915 ppm DATA CS_STAT_INFO CB RMS: 4.216 ppm Count: 33 Average Difference: 1.078 +/- 4.139 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 38 Average Difference: -0.136 +/- 0.614 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 125.056 -1.485 RESID 2 (A): HA 4.281 4.281 4.625 -0.344 RESID 2 (A): CA 49.802 49.802 51.686 -1.884 RESID 2 (A): CB 16.473 16.473 20.172 -3.700 RESID 2 (A): H 8.594 8.594 8.143 0.451 RESID 3 (C): N 121.201 121.201 121.242 -0.041 RESID 3 (C): HA 4.736 4.736 4.593 0.143 RESID 3 (C): CB 35.601 35.601 26.723 8.878 RESID 3 (C): H 8.550 8.550 8.546 0.004 RESID 4 (S): N 120.366 120.366 121.105 -0.739 RESID 4 (S): HA 4.559 4.559 4.484 0.075 RESID 4 (S): CA 54.669 54.669 57.410 -2.741 RESID 4 (S): CB 63.077 63.077 64.835 -1.758 RESID 4 (S): H 8.126 8.126 8.240 -0.114 RESID 5 (D): N 122.090 122.090 120.824 1.266 RESID 5 (D): HA 4.932 4.932 4.867 0.065 RESID 5 (D): CA 51.830 51.830 53.940 -2.110 RESID 5 (D): CB 38.835 38.835 42.244 -3.409 RESID 5 (D): H 8.707 8.707 8.516 0.191 RESID 6 (R): N 125.097 125.097 122.508 2.589 RESID 6 (R): HA 4.244 4.244 4.558 -0.314 RESID 6 (R): CA 53.825 53.825 55.298 -1.473 RESID 6 (R): CB 29.208 29.208 30.525 -1.317 RESID 6 (R): H 8.480 8.480 8.670 -0.190 RESID 7 (A): N 121.251 121.251 124.527 -3.276 RESID 7 (A): HA 4.254 4.254 4.081 0.173 RESID 7 (A): CA 49.514 49.514 51.909 -2.395 RESID 7 (A): CB 16.497 16.497 19.686 -3.189 RESID 7 (A): H 8.014 8.014 7.885 0.129 RESID 8 (H): N 118.806 118.806 117.674 1.132 RESID 8 (H): HA 4.712 4.712 4.231 0.481 RESID 8 (H): CB 26.767 26.767 29.602 -2.836 RESID 8 (H): H 8.458 8.458 8.544 -0.086 RESID 9 (G): N 108.940 108.940 106.262 2.678 RESID 9 (G): CA 43.767 43.767 45.292 -1.525 RESID 9 (G): H 8.616 8.616 8.500 0.116 RESID 10 (H): N 119.951 119.951 120.200 -0.249 RESID 10 (H): HA 4.892 4.892 4.433 0.459 RESID 10 (H): CA 49.703 49.703 57.846 -8.143 RESID 10 (H): CB 25.474 25.474 29.571 -4.097 RESID 10 (H): H 8.997 8.997 7.751 1.246 RESID 11 (I): N 120.819 120.819 121.018 -0.199 RESID 11 (I): HA 3.823 3.823 4.104 -0.281 RESID 11 (I): CA 61.927 61.927 65.132 -3.205 RESID 11 (I): CB 35.377 35.377 37.346 -1.969 RESID 11 (I): H 7.404 7.404 7.856 -0.452 RESID 12 (C): N 117.375 117.375 118.354 -0.979 RESID 12 (C): HA 4.340 4.340 4.193 0.147 RESID 12 (C): CA 55.303 55.303 62.007 -6.704 RESID 12 (C): CB 35.004 35.004 26.166 8.838 RESID 12 (C): H 8.477 8.477 7.994 0.483 RESID 13 (E): N 117.538 117.538 118.972 -1.434 RESID 13 (E): HA 3.913 3.913 4.015 -0.102 RESID 13 (E): CA 56.686 56.686 58.950 -2.264 RESID 13 (E): CB 25.207 25.207 29.315 -4.108 RESID 13 (E): H 8.220 8.220 7.817 0.403 RESID 14 (S): N 113.986 113.986 116.616 -2.630 RESID 14 (S): HA 4.168 4.168 4.077 0.091 RESID 14 (S): CA 58.728 58.728 60.767 -2.039 RESID 14 (S): CB 60.340 60.340 63.298 -2.958 RESID 14 (S): H 7.932 7.932 8.362 -0.430 RESID 15 (F): N 117.940 117.940 117.293 0.647 RESID 15 (F): HA 4.930 4.930 5.024 -0.094 RESID 15 (F): CA 54.651 54.651 56.929 -2.278 RESID 15 (F): CB 37.133 37.133 38.512 -1.379 RESID 15 (F): H 7.734 7.734 8.024 -0.290 RESID 16 (K): N 120.428 120.428 122.115 -1.687 RESID 16 (K): HA 4.259 4.259 4.323 -0.064 RESID 16 (K): CA 54.889 54.889 59.062 -4.173 RESID 16 (K): CB 29.491 29.491 32.255 -2.764 RESID 16 (K): H 7.117 7.117 7.716 -0.599 RESID 17 (S): N 116.771 116.771 114.586 2.185 RESID 17 (S): HA 4.147 4.147 4.328 -0.181 RESID 17 (S): CA 58.609 58.609 59.666 -1.057 RESID 17 (S): CB 59.470 59.470 62.624 -3.154 RESID 17 (S): H 8.678 8.678 8.816 -0.138 RESID 18 (F): N 119.572 119.572 119.166 0.406 RESID 18 (F): HA 4.695 4.695 4.724 -0.029 RESID 18 (F): CA 56.625 56.625 58.219 -1.594 RESID 18 (F): CB 35.901 35.901 38.286 -2.385 RESID 18 (F): H 8.507 8.507 7.715 0.792 RESID 19 (C): N 117.535 117.535 118.107 -0.572 RESID 19 (C): HA 4.172 4.172 4.321 -0.149 RESID 19 (C): CA 57.371 57.371 60.996 -3.625 RESID 19 (C): CB 36.687 36.687 26.412 10.275 RESID 19 (C): H 7.894 7.894 7.536 0.358 RESID 20 (K): N 115.591 115.591 117.702 -2.111 RESID 20 (K): HA 4.458 4.458 4.377 0.081 RESID 20 (K): CA 52.867 52.867 55.393 -2.526 RESID 20 (K): CB 29.268 29.268 31.761 -2.493 RESID 20 (K): H 8.115 8.115 7.936 0.179 RESID 21 (D): N 121.881 121.881 121.889 -0.008 RESID 21 (D): HA 4.559 4.559 4.613 -0.054 RESID 21 (D): CA 52.081 52.081 54.221 -2.140 RESID 21 (D): CB 38.455 38.455 41.998 -3.543 RESID 21 (D): H 7.596 7.596 7.774 -0.178 RESID 22 (S): N 120.435 120.435 121.907 -1.472 RESID 22 (S): HA 4.455 4.455 4.499 -0.044 RESID 22 (S): CA 56.233 56.233 58.936 -2.703 RESID 22 (S): CB 61.213 61.213 61.654 -0.441 RESID 22 (S): H 8.792 8.792 8.736 0.056 RESID 23 (G): N 110.742 110.742 109.547 1.195 RESID 23 (G): CA 41.701 41.701 45.263 -3.562 RESID 23 (G): H 8.466 8.466 7.819 0.647 RESID 24 (R): N 119.286 119.286 119.110 0.176 RESID 24 (R): HA 3.889 3.889 4.117 -0.228 RESID 24 (R): CA 54.760 54.760 58.503 -3.743 RESID 24 (R): H 8.493 8.493 8.660 -0.167 RESID 25 (N): N 117.272 117.272 117.990 -0.718 RESID 25 (N): HA 4.343 4.343 4.457 -0.114 RESID 25 (N): CA 53.132 53.132 56.010 -2.878 RESID 25 (N): CB 34.603 34.603 37.846 -3.243 RESID 25 (N): H 8.788 8.788 8.599 0.189 RESID 26 (G): N 109.133 109.133 108.617 0.516 RESID 26 (G): CA 44.495 44.495 47.007 -2.512 RESID 26 (G): H 7.876 7.876 8.255 -0.379 RESID 27 (V): N 121.229 121.229 122.112 -0.883 RESID 27 (V): HA 3.452 3.452 3.617 -0.165 RESID 27 (V): CA 63.822 63.822 66.108 -2.286 RESID 27 (V): CB 29.230 29.230 31.356 -2.126 RESID 27 (V): H 7.706 7.706 7.703 0.003 RESID 28 (K): N 118.992 118.992 119.196 -0.204 RESID 28 (K): HA 3.996 3.996 4.035 -0.040 RESID 28 (K): CA 56.538 56.538 59.478 -2.940 RESID 28 (K): CB 29.581 29.581 32.170 -2.589 RESID 28 (K): H 7.570 7.570 7.781 -0.211 RESID 29 (L): N 121.987 121.987 119.805 2.182 RESID 29 (L): HA 3.895 3.895 4.078 -0.183 RESID 29 (L): CA 56.570 56.570 57.708 -1.138 RESID 29 (L): CB 38.736 38.736 41.894 -3.158 RESID 29 (L): H 7.988 7.988 7.246 0.742 RESID 30 (R): N 116.858 116.858 117.274 -0.416 RESID 30 (R): HA 3.637 3.637 4.053 -0.416 RESID 30 (R): CA 57.969 57.969 59.048 -1.079 RESID 30 (R): CB 28.012 28.012 29.931 -1.919 RESID 30 (R): H 8.489 8.489 8.208 0.281 RESID 31 (A): N 116.693 116.693 122.505 -5.812 RESID 31 (A): HA 4.193 4.193 4.261 -0.068 RESID 31 (A): CA 51.444 51.444 54.731 -3.287 RESID 31 (A): CB 16.069 16.069 18.911 -2.842 RESID 31 (A): H 7.249 7.249 7.571 -0.322 RESID 32 (N): N 115.164 115.164 114.496 0.668 RESID 32 (N): HA 4.839 4.839 4.699 0.140 RESID 32 (N): CA 52.348 52.348 54.941 -2.593 RESID 32 (N): CB 38.116 38.116 39.243 -1.127 RESID 32 (N): H 7.780 7.780 8.130 -0.350 RESID 33 (C): N 121.327 121.327 117.860 3.467 RESID 33 (C): HA 5.463 5.463 4.766 0.697 RESID 33 (C): CA 50.424 50.424 57.495 -7.071 RESID 33 (C): CB 35.893 35.893 27.064 8.829 RESID 33 (C): H 8.194 8.194 8.348 -0.154 RESID 34 (K): N 121.201 121.201 122.222 -1.021 RESID 34 (K): HA 3.694 3.694 4.214 -0.520 RESID 34 (K): CA 59.162 59.162 59.276 -0.114 RESID 34 (K): CB 31.024 31.024 32.032 -1.008 RESID 34 (K): H 8.935 8.935 8.222 0.713 RESID 35 (K): N 116.997 116.997 119.919 -2.922 RESID 35 (K): HA 4.103 4.103 4.362 -0.259 RESID 35 (K): CA 56.315 56.315 59.007 -2.692 RESID 35 (K): CB 30.038 30.038 32.520 -2.482 RESID 35 (K): H 7.471 7.471 7.565 -0.094 RESID 36 (T): N 125.069 125.069 116.388 8.681 RESID 36 (T): HA 3.786 3.786 4.054 -0.268 RESID 36 (T): CA 65.454 65.454 66.058 -0.604 RESID 36 (T): CB 65.017 65.017 68.740 -3.724 RESID 36 (T): H 10.727 10.727 7.984 2.743 RESID 37 (C): N 113.289 113.289 116.148 -2.859 RESID 37 (C): HA 4.956 4.956 4.518 0.438 RESID 37 (C): CA 52.837 52.837 59.140 -6.303 RESID 37 (C): CB 32.133 32.133 28.307 3.826 RESID 37 (C): H 8.615 8.615 7.749 0.866 RESID 38 (G): N 110.197 110.197 108.661 1.536 RESID 38 (G): CA 44.374 44.374 45.008 -0.634 RESID 38 (G): H 8.025 8.025 7.343 0.682 RESID 39 (L): N 119.421 119.421 120.973 -1.552 RESID 39 (L): HA 4.432 4.432 4.667 -0.235 RESID 39 (L): CA 52.036 52.036 53.858 -1.822 RESID 39 (L): CB 39.035 39.035 43.599 -4.564 RESID 39 (L): H 8.603 8.603 7.804 0.799 N HA C CA CB H RESID 3 (C): -0.041 0.143 ----- ----- 8.878 0.004 RESID 4 (S): -0.739 0.075 ----- -2.741 -1.758 -0.114 RESID 5 (D): 1.266 0.065 ----- -2.110 -3.409 0.191 RESID 6 (R): 2.589 -0.314 ----- -1.473 -1.317 -0.190 RESID 7 (A): -3.276 0.173 ----- -2.395 -3.189 0.129 RESID 8 (H): 1.132 0.481 ----- ----- -2.836 -0.086 RESID 9 (G): 2.678 ----- ----- -1.525 ----- 0.116 RESID 10 (H): -0.249 0.459 ----- -8.143 -4.097 1.246 RESID 11 (I): -0.199 -0.281 ----- -3.205 -1.969 -0.452 RESID 12 (C): -0.979 0.147 ----- -6.704 8.838 0.483 RESID 13 (E): -1.434 -0.102 ----- -2.264 -4.108 0.403 RESID 14 (S): -2.630 0.091 ----- -2.039 -2.958 -0.430 RESID 15 (F): 0.647 -0.094 ----- -2.278 -1.379 -0.290 RESID 16 (K): -1.687 -0.064 ----- -4.173 -2.764 -0.599 RESID 17 (S): 2.185 -0.181 ----- -1.057 -3.154 -0.138 RESID 18 (F): 0.406 -0.029 ----- -1.594 -2.385 0.792 RESID 19 (C): -0.572 -0.149 ----- -3.625 10.275 0.358 RESID 20 (K): -2.111 0.081 ----- -2.526 -2.493 0.179 RESID 21 (D): -0.008 -0.054 ----- -2.140 -3.543 -0.178 RESID 22 (S): -1.472 -0.044 ----- -2.703 -0.441 0.056 RESID 23 (G): 1.195 ----- ----- -3.562 ----- 0.647 RESID 24 (R): 0.176 -0.228 ----- -3.743 ----- -0.167 RESID 25 (N): -0.718 -0.114 ----- -2.878 -3.243 0.189 RESID 26 (G): 0.516 ----- ----- -2.512 ----- -0.379 RESID 27 (V): -0.883 -0.165 ----- -2.286 -2.126 0.003 RESID 28 (K): -0.204 -0.040 ----- -2.940 -2.589 -0.211 RESID 29 (L): 2.182 -0.183 ----- -1.138 -3.158 0.742 RESID 30 (R): -0.416 -0.416 ----- -1.079 -1.919 0.281 RESID 31 (A): -5.812 -0.068 ----- -3.287 -2.842 -0.322 RESID 32 (N): 0.668 0.140 ----- -2.593 -1.127 -0.350 RESID 33 (C): 3.467 0.697 ----- -7.071 8.829 -0.154 RESID 34 (K): -1.021 -0.520 ----- -0.114 -1.008 0.713 RESID 35 (K): -2.922 -0.259 ----- -2.692 -2.482 -0.094 RESID 36 (T): 8.681 -0.268 ----- -0.604 -3.724 2.743 RESID 37 (C): -2.859 0.438 ----- -6.303 3.826 0.866 RESID 38 (G): 1.536 ----- ----- -0.634 ----- 0.682 RESID 39 (L): -1.552 -0.235 ----- -1.822 -4.564 0.799 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 38 Average Difference: 0.104 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 42 Average Difference: 0.007 +/- 0.258 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: 3.293 ppm Count: 36 Average Difference: 2.773 +/- 1.801 ppm DATA CS_STAT_INFO CB RMS: 4.194 ppm Count: 33 Average Difference: 1.019 +/- 4.131 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 38 Average Difference: -0.208 +/- 0.609 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.258 0.313 RESID 2 (A): HA 4.281 4.281 4.493 -0.212 RESID 2 (A): CA 49.802 49.802 51.837 -2.035 RESID 2 (A): CB 16.473 16.473 19.615 -3.142 RESID 2 (A): H 8.594 8.594 7.977 0.617 RESID 3 (C): N 121.201 121.201 123.350 -2.149 RESID 3 (C): HA 4.736 4.736 4.561 0.175 RESID 3 (C): CB 35.601 35.601 26.284 9.317 RESID 3 (C): H 8.550 8.550 8.489 0.061 RESID 4 (S): N 120.366 120.366 121.798 -1.432 RESID 4 (S): HA 4.559 4.559 4.627 -0.068 RESID 4 (S): CA 54.669 54.669 57.602 -2.933 RESID 4 (S): CB 63.077 63.077 64.969 -1.892 RESID 4 (S): H 8.126 8.126 8.151 -0.025 RESID 5 (D): N 122.090 122.090 121.077 1.013 RESID 5 (D): HA 4.932 4.932 4.816 0.116 RESID 5 (D): CA 51.830 51.830 54.073 -2.243 RESID 5 (D): CB 38.835 38.835 41.448 -2.613 RESID 5 (D): H 8.707 8.707 8.512 0.195 RESID 6 (R): N 125.097 125.097 123.212 1.885 RESID 6 (R): HA 4.244 4.244 4.596 -0.352 RESID 6 (R): CA 53.825 53.825 55.381 -1.556 RESID 6 (R): CB 29.208 29.208 30.352 -1.143 RESID 6 (R): H 8.480 8.480 8.560 -0.080 RESID 7 (A): N 121.251 121.251 124.723 -3.472 RESID 7 (A): HA 4.254 4.254 4.234 0.020 RESID 7 (A): CA 49.514 49.514 51.982 -2.468 RESID 7 (A): CB 16.497 16.497 19.761 -3.264 RESID 7 (A): H 8.014 8.014 8.043 -0.029 RESID 8 (H): N 118.806 118.806 117.597 1.209 RESID 8 (H): HA 4.712 4.712 4.343 0.369 RESID 8 (H): CB 26.767 26.767 29.983 -3.216 RESID 8 (H): H 8.458 8.458 8.807 -0.349 RESID 9 (G): N 108.940 108.940 106.419 2.521 RESID 9 (G): CA 43.767 43.767 45.429 -1.662 RESID 9 (G): H 8.616 8.616 8.653 -0.037 RESID 10 (H): N 119.951 119.951 121.750 -1.799 RESID 10 (H): HA 4.892 4.892 4.655 0.237 RESID 10 (H): CA 49.703 49.703 58.645 -8.941 RESID 10 (H): CB 25.474 25.474 29.514 -4.040 RESID 10 (H): H 8.997 8.997 8.199 0.798 RESID 11 (I): N 120.819 120.819 119.920 0.899 RESID 11 (I): HA 3.823 3.823 3.962 -0.139 RESID 11 (I): CA 61.927 61.927 65.261 -3.334 RESID 11 (I): CB 35.377 35.377 37.396 -2.019 RESID 11 (I): H 7.404 7.404 8.165 -0.761 RESID 12 (C): N 117.375 117.375 117.316 0.059 RESID 12 (C): HA 4.340 4.340 4.243 0.097 RESID 12 (C): CA 55.303 55.303 61.735 -6.432 RESID 12 (C): CB 35.004 35.004 26.326 8.678 RESID 12 (C): H 8.477 8.477 7.975 0.502 RESID 13 (E): N 117.538 117.538 119.324 -1.786 RESID 13 (E): HA 3.913 3.913 4.004 -0.091 RESID 13 (E): CA 56.686 56.686 59.046 -2.360 RESID 13 (E): CB 25.207 25.207 28.834 -3.627 RESID 13 (E): H 8.220 8.220 7.707 0.513 RESID 14 (S): N 113.986 113.986 117.367 -3.381 RESID 14 (S): HA 4.168 4.168 4.040 0.128 RESID 14 (S): CA 58.728 58.728 61.441 -2.712 RESID 14 (S): CB 60.340 60.340 63.165 -2.825 RESID 14 (S): H 7.932 7.932 8.464 -0.532 RESID 15 (F): N 117.940 117.940 116.108 1.832 RESID 15 (F): HA 4.930 4.930 5.068 -0.138 RESID 15 (F): CA 54.651 54.651 56.478 -1.827 RESID 15 (F): CB 37.133 37.133 38.694 -1.560 RESID 15 (F): H 7.734 7.734 7.638 0.096 RESID 16 (K): N 120.428 120.428 122.357 -1.929 RESID 16 (K): HA 4.259 4.259 4.355 -0.096 RESID 16 (K): CA 54.889 54.889 59.125 -4.236 RESID 16 (K): CB 29.491 29.491 32.239 -2.748 RESID 16 (K): H 7.117 7.117 7.880 -0.763 RESID 17 (S): N 116.771 116.771 115.538 1.233 RESID 17 (S): HA 4.147 4.147 4.324 -0.177 RESID 17 (S): CA 58.609 58.609 60.489 -1.880 RESID 17 (S): CB 59.470 59.470 62.834 -3.365 RESID 17 (S): H 8.678 8.678 8.799 -0.121 RESID 18 (F): N 119.572 119.572 118.489 1.083 RESID 18 (F): HA 4.695 4.695 4.755 -0.060 RESID 18 (F): CA 56.625 56.625 57.493 -0.868 RESID 18 (F): CB 35.901 35.901 38.119 -2.218 RESID 18 (F): H 8.507 8.507 7.690 0.817 RESID 19 (C): N 117.535 117.535 118.351 -0.816 RESID 19 (C): HA 4.172 4.172 4.346 -0.174 RESID 19 (C): CA 57.371 57.371 60.697 -3.326 RESID 19 (C): CB 36.687 36.687 26.453 10.234 RESID 19 (C): H 7.894 7.894 7.450 0.444 RESID 20 (K): N 115.591 115.591 117.113 -1.522 RESID 20 (K): HA 4.458 4.458 4.432 0.026 RESID 20 (K): CA 52.867 52.867 55.310 -2.443 RESID 20 (K): CB 29.268 29.268 31.631 -2.363 RESID 20 (K): H 8.115 8.115 7.893 0.222 RESID 21 (D): N 121.881 121.881 121.491 0.390 RESID 21 (D): HA 4.559 4.559 4.642 -0.083 RESID 21 (D): CA 52.081 52.081 54.242 -2.162 RESID 21 (D): CB 38.455 38.455 42.891 -4.436 RESID 21 (D): H 7.596 7.596 7.658 -0.062 RESID 22 (S): N 120.435 120.435 121.739 -1.304 RESID 22 (S): HA 4.455 4.455 4.388 0.067 RESID 22 (S): CA 56.233 56.233 59.249 -3.017 RESID 22 (S): CB 61.213 61.213 63.443 -2.230 RESID 22 (S): H 8.792 8.792 8.726 0.066 RESID 23 (G): N 110.742 110.742 109.532 1.210 RESID 23 (G): CA 41.701 41.701 44.108 -2.407 RESID 23 (G): H 8.466 8.466 7.490 0.976 RESID 24 (R): N 119.286 119.286 119.322 -0.036 RESID 24 (R): HA 3.889 3.889 3.925 -0.036 RESID 24 (R): CA 54.760 54.760 59.943 -5.183 RESID 24 (R): H 8.493 8.493 8.664 -0.171 RESID 25 (N): N 117.272 117.272 117.788 -0.516 RESID 25 (N): HA 4.343 4.343 4.386 -0.043 RESID 25 (N): CA 53.132 53.132 55.890 -2.758 RESID 25 (N): CB 34.603 34.603 37.454 -2.851 RESID 25 (N): H 8.788 8.788 8.610 0.178 RESID 26 (G): N 109.133 109.133 107.851 1.282 RESID 26 (G): CA 44.495 44.495 46.871 -2.376 RESID 26 (G): H 7.876 7.876 7.609 0.267 RESID 27 (V): N 121.229 121.229 122.247 -1.018 RESID 27 (V): HA 3.452 3.452 3.467 -0.015 RESID 27 (V): CA 63.822 63.822 66.210 -2.388 RESID 27 (V): CB 29.230 29.230 31.647 -2.417 RESID 27 (V): H 7.706 7.706 7.629 0.077 RESID 28 (K): N 118.992 118.992 118.562 0.430 RESID 28 (K): HA 3.996 3.996 4.072 -0.076 RESID 28 (K): CA 56.538 56.538 58.463 -1.925 RESID 28 (K): CB 29.581 29.581 31.743 -2.162 RESID 28 (K): H 7.570 7.570 8.345 -0.775 RESID 29 (L): N 121.987 121.987 121.090 0.897 RESID 29 (L): HA 3.895 3.895 4.075 -0.180 RESID 29 (L): CA 56.570 56.570 57.982 -1.412 RESID 29 (L): CB 38.736 38.736 41.947 -3.211 RESID 29 (L): H 7.988 7.988 7.702 0.286 RESID 30 (R): N 116.858 116.858 116.910 -0.052 RESID 30 (R): HA 3.637 3.637 4.109 -0.472 RESID 30 (R): CA 57.969 57.969 58.895 -0.926 RESID 30 (R): CB 28.012 28.012 29.984 -1.972 RESID 30 (R): H 8.489 8.489 8.168 0.321 RESID 31 (A): N 116.693 116.693 122.593 -5.900 RESID 31 (A): HA 4.193 4.193 4.316 -0.123 RESID 31 (A): CA 51.444 51.444 54.620 -3.176 RESID 31 (A): CB 16.069 16.069 19.073 -3.004 RESID 31 (A): H 7.249 7.249 7.582 -0.333 RESID 32 (N): N 115.164 115.164 114.680 0.484 RESID 32 (N): HA 4.839 4.839 4.742 0.097 RESID 32 (N): CA 52.348 52.348 54.975 -2.627 RESID 32 (N): CB 38.116 38.116 39.283 -1.167 RESID 32 (N): H 7.780 7.780 8.451 -0.671 RESID 33 (C): N 121.327 121.327 117.772 3.555 RESID 33 (C): HA 5.463 5.463 4.779 0.684 RESID 33 (C): CA 50.424 50.424 57.445 -7.021 RESID 33 (C): CB 35.893 35.893 27.036 8.857 RESID 33 (C): H 8.194 8.194 8.337 -0.143 RESID 34 (K): N 121.201 121.201 121.813 -0.612 RESID 34 (K): HA 3.694 3.694 4.164 -0.470 RESID 34 (K): CA 59.162 59.162 59.642 -0.480 RESID 34 (K): CB 31.024 31.024 32.196 -1.172 RESID 34 (K): H 8.935 8.935 8.058 0.877 RESID 35 (K): N 116.997 116.997 118.847 -1.850 RESID 35 (K): HA 4.103 4.103 4.320 -0.217 RESID 35 (K): CA 56.315 56.315 58.186 -1.871 RESID 35 (K): CB 30.038 30.038 32.162 -2.124 RESID 35 (K): H 7.471 7.471 7.835 -0.364 RESID 36 (T): N 125.069 125.069 116.826 8.243 RESID 36 (T): HA 3.786 3.786 4.021 -0.235 RESID 36 (T): CA 65.454 65.454 66.090 -0.636 RESID 36 (T): CB 65.017 65.017 68.993 -3.976 RESID 36 (T): H 10.727 10.727 7.836 2.891 RESID 37 (C): N 113.289 113.289 115.938 -2.649 RESID 37 (C): HA 4.956 4.956 4.639 0.317 RESID 37 (C): CA 52.837 52.837 59.742 -6.905 RESID 37 (C): CB 32.133 32.133 28.212 3.921 RESID 37 (C): H 8.615 8.615 7.620 0.995 RESID 38 (G): N 110.197 110.197 108.434 1.763 RESID 38 (G): CA 44.374 44.374 45.151 -0.777 RESID 38 (G): H 8.025 8.025 7.847 0.178 RESID 39 (L): N 119.421 119.421 119.256 0.165 RESID 39 (L): HA 4.432 4.432 4.696 -0.264 RESID 39 (L): CA 52.036 52.036 54.188 -2.152 RESID 39 (L): CB 39.035 39.035 43.667 -4.632 RESID 39 (L): H 8.603 8.603 8.009 0.594 N HA C CA CB H RESID 3 (C): -2.149 0.175 ----- ----- 9.317 0.061 RESID 4 (S): -1.432 -0.068 ----- -2.933 -1.892 -0.025 RESID 5 (D): 1.013 0.116 ----- -2.243 -2.613 0.195 RESID 6 (R): 1.885 -0.352 ----- -1.556 -1.143 -0.080 RESID 7 (A): -3.472 0.020 ----- -2.468 -3.264 -0.029 RESID 8 (H): 1.209 0.369 ----- ----- -3.216 -0.349 RESID 9 (G): 2.521 ----- ----- -1.662 ----- -0.037 RESID 10 (H): -1.799 0.237 ----- -8.941 -4.040 0.798 RESID 11 (I): 0.899 -0.139 ----- -3.334 -2.019 -0.761 RESID 12 (C): 0.059 0.097 ----- -6.432 8.678 0.502 RESID 13 (E): -1.786 -0.091 ----- -2.360 -3.627 0.513 RESID 14 (S): -3.381 0.128 ----- -2.712 -2.825 -0.532 RESID 15 (F): 1.832 -0.138 ----- -1.827 -1.560 0.096 RESID 16 (K): -1.929 -0.096 ----- -4.236 -2.748 -0.763 RESID 17 (S): 1.233 -0.177 ----- -1.880 -3.365 -0.121 RESID 18 (F): 1.083 -0.060 ----- -0.868 -2.218 0.817 RESID 19 (C): -0.816 -0.174 ----- -3.326 10.234 0.444 RESID 20 (K): -1.522 0.026 ----- -2.443 -2.363 0.222 RESID 21 (D): 0.390 -0.083 ----- -2.162 -4.436 -0.062 RESID 22 (S): -1.304 0.067 ----- -3.017 -2.230 0.066 RESID 23 (G): 1.210 ----- ----- -2.407 ----- 0.976 RESID 24 (R): -0.036 -0.036 ----- -5.183 ----- -0.171 RESID 25 (N): -0.516 -0.043 ----- -2.758 -2.851 0.178 RESID 26 (G): 1.282 ----- ----- -2.376 ----- 0.267 RESID 27 (V): -1.018 -0.015 ----- -2.388 -2.417 0.077 RESID 28 (K): 0.430 -0.076 ----- -1.925 -2.162 -0.775 RESID 29 (L): 0.897 -0.180 ----- -1.412 -3.211 0.286 RESID 30 (R): -0.052 -0.472 ----- -0.926 -1.972 0.321 RESID 31 (A): -5.900 -0.123 ----- -3.176 -3.004 -0.333 RESID 32 (N): 0.484 0.097 ----- -2.627 -1.167 -0.671 RESID 33 (C): 3.555 0.684 ----- -7.021 8.857 -0.143 RESID 34 (K): -0.612 -0.470 ----- -0.480 -1.172 0.877 RESID 35 (K): -1.850 -0.217 ----- -1.871 -2.124 -0.364 RESID 36 (T): 8.243 -0.235 ----- -0.636 -3.976 2.891 RESID 37 (C): -2.649 0.317 ----- -6.905 3.921 0.995 RESID 38 (G): 1.763 ----- ----- -0.777 ----- 0.178 RESID 39 (L): 0.165 -0.264 ----- -2.152 -4.632 0.594 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 38 Average Difference: 0.046 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 42 Average Difference: -0.009 +/- 0.240 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: 3.384 ppm Count: 36 Average Difference: 2.818 +/- 1.900 ppm DATA CS_STAT_INFO CB RMS: 4.220 ppm Count: 33 Average Difference: 1.042 +/- 4.153 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 38 Average Difference: -0.178 +/- 0.657 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.023 -0.452 RESID 2 (A): HA 4.281 4.281 4.366 -0.085 RESID 2 (A): CA 49.802 49.802 51.754 -1.952 RESID 2 (A): CB 16.473 16.473 18.580 -2.107 RESID 2 (A): H 8.594 8.594 8.178 0.416 RESID 3 (C): N 121.201 121.201 123.634 -2.433 RESID 3 (C): HA 4.736 4.736 4.686 0.050 RESID 3 (C): CB 35.601 35.601 27.753 7.848 RESID 3 (C): H 8.550 8.550 8.638 -0.088 RESID 4 (S): N 120.366 120.366 120.305 0.061 RESID 4 (S): HA 4.559 4.559 4.535 0.024 RESID 4 (S): CA 54.669 54.669 57.596 -2.927 RESID 4 (S): CB 63.077 63.077 65.049 -1.972 RESID 4 (S): H 8.126 8.126 8.513 -0.387 RESID 5 (D): N 122.090 122.090 122.225 -0.135 RESID 5 (D): HA 4.932 4.932 4.931 0.001 RESID 5 (D): CA 51.830 51.830 54.144 -2.313 RESID 5 (D): CB 38.835 38.835 41.747 -2.912 RESID 5 (D): H 8.707 8.707 8.624 0.083 RESID 6 (R): N 125.097 125.097 122.592 2.505 RESID 6 (R): HA 4.244 4.244 4.580 -0.336 RESID 6 (R): CA 53.825 53.825 55.354 -1.529 RESID 6 (R): CB 29.208 29.208 30.555 -1.347 RESID 6 (R): H 8.480 8.480 8.713 -0.233 RESID 7 (A): N 121.251 121.251 124.592 -3.341 RESID 7 (A): HA 4.254 4.254 4.179 0.075 RESID 7 (A): CA 49.514 49.514 52.137 -2.623 RESID 7 (A): CB 16.497 16.497 19.844 -3.347 RESID 7 (A): H 8.014 8.014 7.991 0.023 RESID 8 (H): N 118.806 118.806 117.640 1.166 RESID 8 (H): HA 4.712 4.712 4.316 0.396 RESID 8 (H): CB 26.767 26.767 29.871 -3.104 RESID 8 (H): H 8.458 8.458 8.699 -0.241 RESID 9 (G): N 108.940 108.940 106.519 2.421 RESID 9 (G): CA 43.767 43.767 45.410 -1.643 RESID 9 (G): H 8.616 8.616 8.594 0.022 RESID 10 (H): N 119.951 119.951 121.750 -1.799 RESID 10 (H): HA 4.892 4.892 4.682 0.210 RESID 10 (H): CA 49.703 49.703 57.979 -8.276 RESID 10 (H): CB 25.474 25.474 29.922 -4.448 RESID 10 (H): H 8.997 8.997 8.424 0.573 RESID 11 (I): N 120.819 120.819 118.949 1.870 RESID 11 (I): HA 3.823 3.823 3.921 -0.098 RESID 11 (I): CA 61.927 61.927 65.335 -3.408 RESID 11 (I): CB 35.377 35.377 37.289 -1.912 RESID 11 (I): H 7.404 7.404 8.490 -1.086 RESID 12 (C): N 117.375 117.375 117.852 -0.477 RESID 12 (C): HA 4.340 4.340 4.230 0.110 RESID 12 (C): CA 55.303 55.303 61.340 -6.037 RESID 12 (C): CB 35.004 35.004 26.231 8.773 RESID 12 (C): H 8.477 8.477 8.320 0.157 RESID 13 (E): N 117.538 117.538 119.236 -1.698 RESID 13 (E): HA 3.913 3.913 3.956 -0.043 RESID 13 (E): CA 56.686 56.686 58.846 -2.160 RESID 13 (E): CB 25.207 25.207 28.751 -3.544 RESID 13 (E): H 8.220 8.220 7.777 0.443 RESID 14 (S): N 113.986 113.986 117.458 -3.472 RESID 14 (S): HA 4.168 4.168 3.969 0.199 RESID 14 (S): CA 58.728 58.728 61.355 -2.627 RESID 14 (S): CB 60.340 60.340 63.102 -2.763 RESID 14 (S): H 7.932 7.932 8.326 -0.394 RESID 15 (F): N 117.940 117.940 115.906 2.034 RESID 15 (F): HA 4.930 4.930 5.088 -0.158 RESID 15 (F): CA 54.651 54.651 56.335 -1.684 RESID 15 (F): CB 37.133 37.133 38.437 -1.304 RESID 15 (F): H 7.734 7.734 7.799 -0.065 RESID 16 (K): N 120.428 120.428 122.096 -1.668 RESID 16 (K): HA 4.259 4.259 4.367 -0.108 RESID 16 (K): CA 54.889 54.889 59.325 -4.436 RESID 16 (K): CB 29.491 29.491 32.189 -2.698 RESID 16 (K): H 7.117 7.117 7.781 -0.664 RESID 17 (S): N 116.771 116.771 115.184 1.587 RESID 17 (S): HA 4.147 4.147 4.309 -0.162 RESID 17 (S): CA 58.609 58.609 60.335 -1.726 RESID 17 (S): CB 59.470 59.470 63.001 -3.531 RESID 17 (S): H 8.678 8.678 8.812 -0.134 RESID 18 (F): N 119.572 119.572 119.025 0.547 RESID 18 (F): HA 4.695 4.695 4.701 -0.006 RESID 18 (F): CA 56.625 56.625 57.885 -1.260 RESID 18 (F): CB 35.901 35.901 38.330 -2.429 RESID 18 (F): H 8.507 8.507 7.754 0.753 RESID 19 (C): N 117.535 117.535 118.166 -0.631 RESID 19 (C): HA 4.172 4.172 4.335 -0.163 RESID 19 (C): CA 57.371 57.371 60.829 -3.458 RESID 19 (C): CB 36.687 36.687 26.366 10.321 RESID 19 (C): H 7.894 7.894 7.452 0.442 RESID 20 (K): N 115.591 115.591 117.300 -1.709 RESID 20 (K): HA 4.458 4.458 4.400 0.058 RESID 20 (K): CA 52.867 52.867 55.380 -2.513 RESID 20 (K): CB 29.268 29.268 31.593 -2.325 RESID 20 (K): H 8.115 8.115 7.840 0.275 RESID 21 (D): N 121.881 121.881 121.164 0.717 RESID 21 (D): HA 4.559 4.559 4.695 -0.136 RESID 21 (D): CA 52.081 52.081 53.747 -1.666 RESID 21 (D): CB 38.455 38.455 42.976 -4.521 RESID 21 (D): H 7.596 7.596 7.719 -0.123 RESID 22 (S): N 120.435 120.435 121.249 -0.814 RESID 22 (S): HA 4.455 4.455 4.371 0.084 RESID 22 (S): CA 56.233 56.233 59.556 -3.323 RESID 22 (S): CB 61.213 61.213 63.249 -2.036 RESID 22 (S): H 8.792 8.792 8.552 0.240 RESID 23 (G): N 110.742 110.742 110.290 0.452 RESID 23 (G): CA 41.701 41.701 43.849 -2.148 RESID 23 (G): H 8.466 8.466 7.819 0.647 RESID 24 (R): N 119.286 119.286 118.952 0.334 RESID 24 (R): HA 3.889 3.889 3.949 -0.060 RESID 24 (R): CA 54.760 54.760 59.181 -4.421 RESID 24 (R): H 8.493 8.493 8.666 -0.173 RESID 25 (N): N 117.272 117.272 118.962 -1.690 RESID 25 (N): HA 4.343 4.343 4.401 -0.058 RESID 25 (N): CA 53.132 53.132 55.870 -2.737 RESID 25 (N): CB 34.603 34.603 37.471 -2.868 RESID 25 (N): H 8.788 8.788 8.640 0.148 RESID 26 (G): N 109.133 109.133 107.995 1.138 RESID 26 (G): CA 44.495 44.495 46.991 -2.496 RESID 26 (G): H 7.876 7.876 7.710 0.166 RESID 27 (V): N 121.229 121.229 122.049 -0.820 RESID 27 (V): HA 3.452 3.452 3.631 -0.179 RESID 27 (V): CA 63.822 63.822 65.553 -1.731 RESID 27 (V): CB 29.230 29.230 30.934 -1.704 RESID 27 (V): H 7.706 7.706 7.688 0.018 RESID 28 (K): N 118.992 118.992 118.892 0.100 RESID 28 (K): HA 3.996 3.996 4.087 -0.091 RESID 28 (K): CA 56.538 56.538 58.474 -1.936 RESID 28 (K): CB 29.581 29.581 31.772 -2.191 RESID 28 (K): H 7.570 7.570 8.333 -0.763 RESID 29 (L): N 121.987 121.987 121.022 0.965 RESID 29 (L): HA 3.895 3.895 4.083 -0.188 RESID 29 (L): CA 56.570 56.570 57.959 -1.389 RESID 29 (L): CB 38.736 38.736 41.915 -3.179 RESID 29 (L): H 7.988 7.988 7.712 0.276 RESID 30 (R): N 116.858 116.858 117.076 -0.218 RESID 30 (R): HA 3.637 3.637 4.071 -0.434 RESID 30 (R): CA 57.969 57.969 59.041 -1.072 RESID 30 (R): CB 28.012 28.012 29.967 -1.955 RESID 30 (R): H 8.489 8.489 8.126 0.363 RESID 31 (A): N 116.693 116.693 122.582 -5.889 RESID 31 (A): HA 4.193 4.193 4.313 -0.120 RESID 31 (A): CA 51.444 51.444 54.615 -3.171 RESID 31 (A): CB 16.069 16.069 18.845 -2.776 RESID 31 (A): H 7.249 7.249 7.626 -0.377 RESID 32 (N): N 115.164 115.164 115.590 -0.426 RESID 32 (N): HA 4.839 4.839 4.753 0.086 RESID 32 (N): CA 52.348 52.348 55.158 -2.810 RESID 32 (N): CB 38.116 38.116 39.369 -1.253 RESID 32 (N): H 7.780 7.780 8.604 -0.824 RESID 33 (C): N 121.327 121.327 117.668 3.659 RESID 33 (C): HA 5.463 5.463 4.757 0.706 RESID 33 (C): CA 50.424 50.424 57.487 -7.063 RESID 33 (C): CB 35.893 35.893 26.843 9.050 RESID 33 (C): H 8.194 8.194 8.255 -0.061 RESID 34 (K): N 121.201 121.201 122.190 -0.989 RESID 34 (K): HA 3.694 3.694 4.186 -0.492 RESID 34 (K): CA 59.162 59.162 59.462 -0.300 RESID 34 (K): CB 31.024 31.024 31.973 -0.949 RESID 34 (K): H 8.935 8.935 8.278 0.657 RESID 35 (K): N 116.997 116.997 119.132 -2.135 RESID 35 (K): HA 4.103 4.103 4.325 -0.222 RESID 35 (K): CA 56.315 56.315 58.828 -2.513 RESID 35 (K): CB 30.038 30.038 32.621 -2.583 RESID 35 (K): H 7.471 7.471 7.523 -0.052 RESID 36 (T): N 125.069 125.069 116.341 8.728 RESID 36 (T): HA 3.786 3.786 4.038 -0.252 RESID 36 (T): CA 65.454 65.454 65.534 -0.080 RESID 36 (T): CB 65.017 65.017 68.571 -3.554 RESID 36 (T): H 10.727 10.727 7.998 2.729 RESID 37 (C): N 113.289 113.289 117.203 -3.914 RESID 37 (C): HA 4.956 4.956 4.572 0.384 RESID 37 (C): CA 52.837 52.837 59.724 -6.887 RESID 37 (C): CB 32.133 32.133 28.406 3.727 RESID 37 (C): H 8.615 8.615 7.823 0.792 RESID 38 (G): N 110.197 110.197 108.235 1.962 RESID 38 (G): CA 44.374 44.374 45.065 -0.690 RESID 38 (G): H 8.025 8.025 7.871 0.154 RESID 39 (L): N 119.421 119.421 118.560 0.861 RESID 39 (L): HA 4.432 4.432 4.725 -0.293 RESID 39 (L): CA 52.036 52.036 54.084 -2.047 RESID 39 (L): CB 39.035 39.035 43.536 -4.501 RESID 39 (L): H 8.603 8.603 7.999 0.604 N HA C CA CB H RESID 3 (C): -2.433 0.050 ----- ----- 7.848 -0.088 RESID 4 (S): 0.061 0.024 ----- -2.927 -1.972 -0.387 RESID 5 (D): -0.135 0.001 ----- -2.313 -2.912 0.083 RESID 6 (R): 2.505 -0.336 ----- -1.529 -1.347 -0.233 RESID 7 (A): -3.341 0.075 ----- -2.623 -3.347 0.023 RESID 8 (H): 1.166 0.396 ----- ----- -3.104 -0.241 RESID 9 (G): 2.421 ----- ----- -1.643 ----- 0.022 RESID 10 (H): -1.799 0.210 ----- -8.276 -4.448 0.573 RESID 11 (I): 1.870 -0.098 ----- -3.408 -1.912 -1.086 RESID 12 (C): -0.477 0.110 ----- -6.037 8.773 0.157 RESID 13 (E): -1.698 -0.043 ----- -2.160 -3.544 0.443 RESID 14 (S): -3.472 0.199 ----- -2.627 -2.763 -0.394 RESID 15 (F): 2.034 -0.158 ----- -1.684 -1.304 -0.065 RESID 16 (K): -1.668 -0.108 ----- -4.436 -2.698 -0.664 RESID 17 (S): 1.587 -0.162 ----- -1.726 -3.531 -0.134 RESID 18 (F): 0.547 -0.006 ----- -1.260 -2.429 0.753 RESID 19 (C): -0.631 -0.163 ----- -3.458 10.321 0.442 RESID 20 (K): -1.709 0.058 ----- -2.513 -2.325 0.275 RESID 21 (D): 0.717 -0.136 ----- -1.666 -4.521 -0.123 RESID 22 (S): -0.814 0.084 ----- -3.323 -2.036 0.240 RESID 23 (G): 0.452 ----- ----- -2.148 ----- 0.647 RESID 24 (R): 0.334 -0.060 ----- -4.421 ----- -0.173 RESID 25 (N): -1.690 -0.058 ----- -2.737 -2.868 0.148 RESID 26 (G): 1.138 ----- ----- -2.496 ----- 0.166 RESID 27 (V): -0.820 -0.179 ----- -1.731 -1.704 0.018 RESID 28 (K): 0.100 -0.091 ----- -1.936 -2.191 -0.763 RESID 29 (L): 0.965 -0.188 ----- -1.389 -3.179 0.276 RESID 30 (R): -0.218 -0.434 ----- -1.072 -1.955 0.363 RESID 31 (A): -5.889 -0.120 ----- -3.171 -2.776 -0.377 RESID 32 (N): -0.426 0.086 ----- -2.810 -1.253 -0.824 RESID 33 (C): 3.659 0.706 ----- -7.063 9.050 -0.061 RESID 34 (K): -0.989 -0.492 ----- -0.300 -0.949 0.657 RESID 35 (K): -2.135 -0.222 ----- -2.513 -2.583 -0.052 RESID 36 (T): 8.728 -0.252 ----- -0.080 -3.554 2.729 RESID 37 (C): -3.914 0.384 ----- -6.887 3.727 0.792 RESID 38 (G): 1.962 ----- ----- -0.690 ----- 0.154 RESID 39 (L): 0.861 -0.293 ----- -2.047 -4.501 0.604 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 38 Average Difference: 0.095 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 42 Average Difference: -0.002 +/- 0.237 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: 3.296 ppm Count: 36 Average Difference: 2.751 +/- 1.840 ppm DATA CS_STAT_INFO CB RMS: 4.123 ppm Count: 33 Average Difference: 1.033 +/- 4.053 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 38 Average Difference: -0.114 +/- 0.620 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 121.967 1.604 RESID 2 (A): HA 4.281 4.281 4.600 -0.319 RESID 2 (A): CA 49.802 49.802 51.328 -1.526 RESID 2 (A): CB 16.473 16.473 19.777 -3.304 RESID 2 (A): H 8.594 8.594 8.146 0.448 RESID 3 (C): N 121.201 121.201 120.605 0.596 RESID 3 (C): HA 4.736 4.736 4.649 0.087 RESID 3 (C): CB 35.601 35.601 27.283 8.318 RESID 3 (C): H 8.550 8.550 8.292 0.258 RESID 4 (S): N 120.366 120.366 119.757 0.609 RESID 4 (S): HA 4.559 4.559 4.622 -0.063 RESID 4 (S): CA 54.669 54.669 57.939 -3.270 RESID 4 (S): CB 63.077 63.077 66.077 -3.000 RESID 4 (S): H 8.126 8.126 8.320 -0.194 RESID 5 (D): N 122.090 122.090 121.286 0.804 RESID 5 (D): HA 4.932 4.932 4.794 0.138 RESID 5 (D): CA 51.830 51.830 54.246 -2.416 RESID 5 (D): CB 38.835 38.835 41.368 -2.533 RESID 5 (D): H 8.707 8.707 8.532 0.175 RESID 6 (R): N 125.097 125.097 123.107 1.990 RESID 6 (R): HA 4.244 4.244 4.596 -0.352 RESID 6 (R): CA 53.825 53.825 55.457 -1.632 RESID 6 (R): CB 29.208 29.208 30.396 -1.188 RESID 6 (R): H 8.480 8.480 8.666 -0.186 RESID 7 (A): N 121.251 121.251 124.335 -3.084 RESID 7 (A): HA 4.254 4.254 4.171 0.083 RESID 7 (A): CA 49.514 49.514 52.205 -2.691 RESID 7 (A): CB 16.497 16.497 19.651 -3.154 RESID 7 (A): H 8.014 8.014 7.904 0.110 RESID 8 (H): N 118.806 118.806 117.301 1.505 RESID 8 (H): HA 4.712 4.712 4.288 0.424 RESID 8 (H): CB 26.767 26.767 30.269 -3.502 RESID 8 (H): H 8.458 8.458 8.798 -0.340 RESID 9 (G): N 108.940 108.940 106.592 2.348 RESID 9 (G): CA 43.767 43.767 45.479 -1.712 RESID 9 (G): H 8.616 8.616 8.558 0.058 RESID 10 (H): N 119.951 119.951 120.334 -0.383 RESID 10 (H): HA 4.892 4.892 4.616 0.276 RESID 10 (H): CA 49.703 49.703 57.688 -7.985 RESID 10 (H): CB 25.474 25.474 29.494 -4.020 RESID 10 (H): H 8.997 8.997 8.748 0.249 RESID 11 (I): N 120.819 120.819 119.932 0.887 RESID 11 (I): HA 3.823 3.823 3.587 0.236 RESID 11 (I): CA 61.927 61.927 64.982 -3.055 RESID 11 (I): CB 35.377 35.377 37.258 -1.881 RESID 11 (I): H 7.404 7.404 7.811 -0.407 RESID 12 (C): N 117.375 117.375 117.179 0.196 RESID 12 (C): HA 4.340 4.340 4.202 0.138 RESID 12 (C): CA 55.303 55.303 61.713 -6.410 RESID 12 (C): CB 35.004 35.004 26.165 8.839 RESID 12 (C): H 8.477 8.477 7.974 0.503 RESID 13 (E): N 117.538 117.538 118.949 -1.411 RESID 13 (E): HA 3.913 3.913 4.019 -0.106 RESID 13 (E): CA 56.686 56.686 58.920 -2.234 RESID 13 (E): CB 25.207 25.207 28.922 -3.715 RESID 13 (E): H 8.220 8.220 7.687 0.533 RESID 14 (S): N 113.986 113.986 117.068 -3.082 RESID 14 (S): HA 4.168 4.168 4.030 0.138 RESID 14 (S): CA 58.728 58.728 61.012 -2.284 RESID 14 (S): CB 60.340 60.340 63.185 -2.845 RESID 14 (S): H 7.932 7.932 8.278 -0.346 RESID 15 (F): N 117.940 117.940 116.150 1.790 RESID 15 (F): HA 4.930 4.930 5.103 -0.173 RESID 15 (F): CA 54.651 54.651 56.506 -1.855 RESID 15 (F): CB 37.133 37.133 38.717 -1.584 RESID 15 (F): H 7.734 7.734 7.646 0.088 RESID 16 (K): N 120.428 120.428 122.084 -1.656 RESID 16 (K): HA 4.259 4.259 4.359 -0.100 RESID 16 (K): CA 54.889 54.889 59.255 -4.366 RESID 16 (K): CB 29.491 29.491 32.130 -2.639 RESID 16 (K): H 7.117 7.117 7.849 -0.732 RESID 17 (S): N 116.771 116.771 115.689 1.082 RESID 17 (S): HA 4.147 4.147 4.313 -0.166 RESID 17 (S): CA 58.609 58.609 60.135 -1.526 RESID 17 (S): CB 59.470 59.470 62.957 -3.487 RESID 17 (S): H 8.678 8.678 8.676 0.002 RESID 18 (F): N 119.572 119.572 118.501 1.071 RESID 18 (F): HA 4.695 4.695 5.076 -0.381 RESID 18 (F): CA 56.625 56.625 56.995 -0.370 RESID 18 (F): CB 35.901 35.901 38.620 -2.719 RESID 18 (F): H 8.507 8.507 7.684 0.823 RESID 19 (C): N 117.535 117.535 118.224 -0.689 RESID 19 (C): HA 4.172 4.172 4.342 -0.170 RESID 19 (C): CA 57.371 57.371 60.573 -3.202 RESID 19 (C): CB 36.687 36.687 26.369 10.319 RESID 19 (C): H 7.894 7.894 7.449 0.445 RESID 20 (K): N 115.591 115.591 117.278 -1.687 RESID 20 (K): HA 4.458 4.458 4.450 0.008 RESID 20 (K): CA 52.867 52.867 55.286 -2.420 RESID 20 (K): CB 29.268 29.268 31.887 -2.619 RESID 20 (K): H 8.115 8.115 7.893 0.222 RESID 21 (D): N 121.881 121.881 122.220 -0.339 RESID 21 (D): HA 4.559 4.559 4.726 -0.167 RESID 21 (D): CA 52.081 52.081 54.296 -2.215 RESID 21 (D): CB 38.455 38.455 42.316 -3.861 RESID 21 (D): H 7.596 7.596 7.721 -0.125 RESID 22 (S): N 120.435 120.435 118.894 1.541 RESID 22 (S): HA 4.455 4.455 4.402 0.053 RESID 22 (S): CA 56.233 56.233 58.817 -2.584 RESID 22 (S): CB 61.213 61.213 63.604 -2.391 RESID 22 (S): H 8.792 8.792 8.669 0.123 RESID 23 (G): N 110.742 110.742 108.544 2.198 RESID 23 (G): CA 41.701 41.701 44.201 -2.500 RESID 23 (G): H 8.466 8.466 7.653 0.813 RESID 24 (R): N 119.286 119.286 118.471 0.815 RESID 24 (R): HA 3.889 3.889 3.956 -0.067 RESID 24 (R): CA 54.760 54.760 59.166 -4.406 RESID 24 (R): H 8.493 8.493 8.747 -0.254 RESID 25 (N): N 117.272 117.272 118.971 -1.699 RESID 25 (N): HA 4.343 4.343 4.355 -0.012 RESID 25 (N): CA 53.132 53.132 55.620 -2.489 RESID 25 (N): CB 34.603 34.603 37.380 -2.777 RESID 25 (N): H 8.788 8.788 8.317 0.471 RESID 26 (G): N 109.133 109.133 108.075 1.058 RESID 26 (G): CA 44.495 44.495 46.884 -2.389 RESID 26 (G): H 7.876 7.876 7.605 0.271 RESID 27 (V): N 121.229 121.229 122.022 -0.793 RESID 27 (V): HA 3.452 3.452 3.531 -0.079 RESID 27 (V): CA 63.822 63.822 66.460 -2.638 RESID 27 (V): CB 29.230 29.230 31.360 -2.130 RESID 27 (V): H 7.706 7.706 7.648 0.058 RESID 28 (K): N 118.992 118.992 118.644 0.348 RESID 28 (K): HA 3.996 3.996 4.077 -0.081 RESID 28 (K): CA 56.538 56.538 58.467 -1.929 RESID 28 (K): CB 29.581 29.581 31.751 -2.170 RESID 28 (K): H 7.570 7.570 8.366 -0.796 RESID 29 (L): N 121.987 121.987 121.123 0.864 RESID 29 (L): HA 3.895 3.895 4.052 -0.157 RESID 29 (L): CA 56.570 56.570 57.971 -1.401 RESID 29 (L): CB 38.736 38.736 41.924 -3.188 RESID 29 (L): H 7.988 7.988 7.688 0.300 RESID 30 (R): N 116.858 116.858 116.892 -0.034 RESID 30 (R): HA 3.637 3.637 4.096 -0.459 RESID 30 (R): CA 57.969 57.969 58.926 -0.957 RESID 30 (R): CB 28.012 28.012 29.968 -1.956 RESID 30 (R): H 8.489 8.489 8.157 0.332 RESID 31 (A): N 116.693 116.693 122.618 -5.925 RESID 31 (A): HA 4.193 4.193 4.313 -0.120 RESID 31 (A): CA 51.444 51.444 54.568 -3.124 RESID 31 (A): CB 16.069 16.069 18.925 -2.856 RESID 31 (A): H 7.249 7.249 7.622 -0.372 RESID 32 (N): N 115.164 115.164 115.484 -0.320 RESID 32 (N): HA 4.839 4.839 4.730 0.109 RESID 32 (N): CA 52.348 52.348 55.151 -2.803 RESID 32 (N): CB 38.116 38.116 39.245 -1.129 RESID 32 (N): H 7.780 7.780 8.544 -0.764 RESID 33 (C): N 121.327 121.327 117.771 3.556 RESID 33 (C): HA 5.463 5.463 4.790 0.673 RESID 33 (C): CA 50.424 50.424 57.402 -6.978 RESID 33 (C): CB 35.893 35.893 26.970 8.923 RESID 33 (C): H 8.194 8.194 8.345 -0.151 RESID 34 (K): N 121.201 121.201 121.846 -0.645 RESID 34 (K): HA 3.694 3.694 4.159 -0.465 RESID 34 (K): CA 59.162 59.162 59.725 -0.563 RESID 34 (K): CB 31.024 31.024 32.188 -1.164 RESID 34 (K): H 8.935 8.935 8.085 0.850 RESID 35 (K): N 116.997 116.997 118.389 -1.392 RESID 35 (K): HA 4.103 4.103 4.339 -0.236 RESID 35 (K): CA 56.315 56.315 58.273 -1.958 RESID 35 (K): CB 30.038 30.038 32.023 -1.984 RESID 35 (K): H 7.471 7.471 7.847 -0.376 RESID 36 (T): N 125.069 125.069 116.214 8.855 RESID 36 (T): HA 3.786 3.786 4.078 -0.292 RESID 36 (T): CA 65.454 65.454 65.795 -0.341 RESID 36 (T): CB 65.017 65.017 68.693 -3.676 RESID 36 (T): H 10.727 10.727 7.900 2.827 RESID 37 (C): N 113.289 113.289 116.210 -2.921 RESID 37 (C): HA 4.956 4.956 4.621 0.335 RESID 37 (C): CA 52.837 52.837 59.511 -6.673 RESID 37 (C): CB 32.133 32.133 28.422 3.711 RESID 37 (C): H 8.615 8.615 7.663 0.952 RESID 38 (G): N 110.197 110.197 108.432 1.765 RESID 38 (G): CA 44.374 44.374 45.159 -0.785 RESID 38 (G): H 8.025 8.025 7.851 0.174 RESID 39 (L): N 119.421 119.421 121.423 -2.002 RESID 39 (L): HA 4.432 4.432 4.656 -0.224 RESID 39 (L): CA 52.036 52.036 54.051 -2.015 RESID 39 (L): CB 39.035 39.035 43.659 -4.624 RESID 39 (L): H 8.603 8.603 7.873 0.730 N HA C CA CB H RESID 3 (C): 0.596 0.087 ----- ----- 8.318 0.258 RESID 4 (S): 0.609 -0.063 ----- -3.270 -3.000 -0.194 RESID 5 (D): 0.804 0.138 ----- -2.416 -2.533 0.175 RESID 6 (R): 1.990 -0.352 ----- -1.632 -1.188 -0.186 RESID 7 (A): -3.084 0.083 ----- -2.691 -3.154 0.110 RESID 8 (H): 1.505 0.424 ----- ----- -3.502 -0.340 RESID 9 (G): 2.348 ----- ----- -1.712 ----- 0.058 RESID 10 (H): -0.383 0.276 ----- -7.985 -4.020 0.249 RESID 11 (I): 0.887 0.236 ----- -3.055 -1.881 -0.407 RESID 12 (C): 0.196 0.138 ----- -6.410 8.839 0.503 RESID 13 (E): -1.411 -0.106 ----- -2.234 -3.715 0.533 RESID 14 (S): -3.082 0.138 ----- -2.284 -2.845 -0.346 RESID 15 (F): 1.790 -0.173 ----- -1.855 -1.584 0.088 RESID 16 (K): -1.656 -0.100 ----- -4.366 -2.639 -0.732 RESID 17 (S): 1.082 -0.166 ----- -1.526 -3.487 0.002 RESID 18 (F): 1.071 -0.381 ----- -0.370 -2.719 0.823 RESID 19 (C): -0.689 -0.170 ----- -3.202 10.319 0.445 RESID 20 (K): -1.687 0.008 ----- -2.420 -2.619 0.222 RESID 21 (D): -0.339 -0.167 ----- -2.215 -3.861 -0.125 RESID 22 (S): 1.541 0.053 ----- -2.584 -2.391 0.123 RESID 23 (G): 2.198 ----- ----- -2.500 ----- 0.813 RESID 24 (R): 0.815 -0.067 ----- -4.406 ----- -0.254 RESID 25 (N): -1.699 -0.012 ----- -2.489 -2.777 0.471 RESID 26 (G): 1.058 ----- ----- -2.389 ----- 0.271 RESID 27 (V): -0.793 -0.079 ----- -2.638 -2.130 0.058 RESID 28 (K): 0.348 -0.081 ----- -1.929 -2.170 -0.796 RESID 29 (L): 0.864 -0.157 ----- -1.401 -3.188 0.300 RESID 30 (R): -0.034 -0.459 ----- -0.957 -1.956 0.332 RESID 31 (A): -5.925 -0.120 ----- -3.124 -2.856 -0.372 RESID 32 (N): -0.320 0.109 ----- -2.803 -1.129 -0.764 RESID 33 (C): 3.556 0.673 ----- -6.978 8.923 -0.151 RESID 34 (K): -0.645 -0.465 ----- -0.563 -1.164 0.850 RESID 35 (K): -1.392 -0.236 ----- -1.958 -1.984 -0.376 RESID 36 (T): 8.855 -0.292 ----- -0.341 -3.676 2.827 RESID 37 (C): -2.921 0.335 ----- -6.673 3.711 0.952 RESID 38 (G): 1.765 ----- ----- -0.785 ----- 0.174 RESID 39 (L): -2.002 -0.224 ----- -2.015 -4.624 0.730 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 38 Average Difference: -0.195 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 42 Average Difference: 0.004 +/- 0.252 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: 3.247 ppm Count: 36 Average Difference: 2.714 +/- 1.809 ppm DATA CS_STAT_INFO CB RMS: 4.177 ppm Count: 33 Average Difference: 1.090 +/- 4.095 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 38 Average Difference: -0.178 +/- 0.628 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.607 -0.036 RESID 2 (A): HA 4.281 4.281 4.605 -0.324 RESID 2 (A): CA 49.802 49.802 51.666 -1.864 RESID 2 (A): CB 16.473 16.473 19.965 -3.492 RESID 2 (A): H 8.594 8.594 8.052 0.542 RESID 3 (C): N 121.201 121.201 121.152 0.049 RESID 3 (C): HA 4.736 4.736 4.643 0.093 RESID 3 (C): CB 35.601 35.601 26.721 8.880 RESID 3 (C): H 8.550 8.550 8.620 -0.070 RESID 4 (S): N 120.366 120.366 120.119 0.247 RESID 4 (S): HA 4.559 4.559 4.494 0.065 RESID 4 (S): CA 54.669 54.669 57.415 -2.746 RESID 4 (S): CB 63.077 63.077 64.191 -1.114 RESID 4 (S): H 8.126 8.126 8.444 -0.318 RESID 5 (D): N 122.090 122.090 120.716 1.374 RESID 5 (D): HA 4.932 4.932 4.942 -0.010 RESID 5 (D): CA 51.830 51.830 53.944 -2.114 RESID 5 (D): CB 38.835 38.835 41.959 -3.124 RESID 5 (D): H 8.707 8.707 8.503 0.204 RESID 6 (R): N 125.097 125.097 122.542 2.555 RESID 6 (R): HA 4.244 4.244 4.594 -0.350 RESID 6 (R): CA 53.825 53.825 55.358 -1.533 RESID 6 (R): CB 29.208 29.208 30.588 -1.381 RESID 6 (R): H 8.480 8.480 8.648 -0.168 RESID 7 (A): N 121.251 121.251 124.670 -3.419 RESID 7 (A): HA 4.254 4.254 4.227 0.027 RESID 7 (A): CA 49.514 49.514 51.930 -2.416 RESID 7 (A): CB 16.497 16.497 19.784 -3.287 RESID 7 (A): H 8.014 8.014 8.015 -0.001 RESID 8 (H): N 118.806 118.806 117.585 1.221 RESID 8 (H): HA 4.712 4.712 4.343 0.369 RESID 8 (H): CB 26.767 26.767 30.038 -3.271 RESID 8 (H): H 8.458 8.458 8.799 -0.341 RESID 9 (G): N 108.940 108.940 106.315 2.625 RESID 9 (G): CA 43.767 43.767 45.451 -1.684 RESID 9 (G): H 8.616 8.616 8.551 0.065 RESID 10 (H): N 119.951 119.951 121.685 -1.734 RESID 10 (H): HA 4.892 4.892 4.733 0.159 RESID 10 (H): CA 49.703 49.703 58.795 -9.092 RESID 10 (H): CB 25.474 25.474 29.763 -4.289 RESID 10 (H): H 8.997 8.997 8.651 0.346 RESID 11 (I): N 120.819 120.819 119.376 1.443 RESID 11 (I): HA 3.823 3.823 3.942 -0.119 RESID 11 (I): CA 61.927 61.927 65.467 -3.540 RESID 11 (I): CB 35.377 35.377 37.300 -1.923 RESID 11 (I): H 7.404 7.404 8.441 -1.037 RESID 12 (C): N 117.375 117.375 118.030 -0.655 RESID 12 (C): HA 4.340 4.340 4.231 0.109 RESID 12 (C): CA 55.303 55.303 61.364 -6.061 RESID 12 (C): CB 35.004 35.004 26.238 8.766 RESID 12 (C): H 8.477 8.477 8.327 0.150 RESID 13 (E): N 117.538 117.538 119.074 -1.536 RESID 13 (E): HA 3.913 3.913 3.955 -0.042 RESID 13 (E): CA 56.686 56.686 58.938 -2.252 RESID 13 (E): CB 25.207 25.207 28.847 -3.640 RESID 13 (E): H 8.220 8.220 7.707 0.513 RESID 14 (S): N 113.986 113.986 118.149 -4.163 RESID 14 (S): HA 4.168 4.168 4.067 0.101 RESID 14 (S): CA 58.728 58.728 60.806 -2.078 RESID 14 (S): CB 60.340 60.340 63.316 -2.976 RESID 14 (S): H 7.932 7.932 8.437 -0.505 RESID 15 (F): N 117.940 117.940 117.606 0.334 RESID 15 (F): HA 4.930 4.930 5.007 -0.077 RESID 15 (F): CA 54.651 54.651 56.946 -2.295 RESID 15 (F): CB 37.133 37.133 38.258 -1.125 RESID 15 (F): H 7.734 7.734 8.028 -0.294 RESID 16 (K): N 120.428 120.428 122.198 -1.770 RESID 16 (K): HA 4.259 4.259 4.311 -0.052 RESID 16 (K): CA 54.889 54.889 59.066 -4.177 RESID 16 (K): CB 29.491 29.491 32.259 -2.768 RESID 16 (K): H 7.117 7.117 7.663 -0.546 RESID 17 (S): N 116.771 116.771 114.922 1.849 RESID 17 (S): HA 4.147 4.147 4.306 -0.159 RESID 17 (S): CA 58.609 58.609 59.496 -0.887 RESID 17 (S): CB 59.470 59.470 62.370 -2.900 RESID 17 (S): H 8.678 8.678 8.828 -0.150 RESID 18 (F): N 119.572 119.572 119.644 -0.072 RESID 18 (F): HA 4.695 4.695 4.749 -0.054 RESID 18 (F): CA 56.625 56.625 58.224 -1.599 RESID 18 (F): CB 35.901 35.901 38.832 -2.931 RESID 18 (F): H 8.507 8.507 7.675 0.832 RESID 19 (C): N 117.535 117.535 118.003 -0.468 RESID 19 (C): HA 4.172 4.172 4.350 -0.178 RESID 19 (C): CA 57.371 57.371 60.823 -3.452 RESID 19 (C): CB 36.687 36.687 26.289 10.398 RESID 19 (C): H 7.894 7.894 7.501 0.393 RESID 20 (K): N 115.591 115.591 117.374 -1.783 RESID 20 (K): HA 4.458 4.458 4.371 0.087 RESID 20 (K): CA 52.867 52.867 55.494 -2.627 RESID 20 (K): CB 29.268 29.268 31.646 -2.378 RESID 20 (K): H 8.115 8.115 7.849 0.266 RESID 21 (D): N 121.881 121.881 121.441 0.440 RESID 21 (D): HA 4.559 4.559 4.713 -0.154 RESID 21 (D): CA 52.081 52.081 54.057 -1.976 RESID 21 (D): CB 38.455 38.455 42.752 -4.297 RESID 21 (D): H 7.596 7.596 7.642 -0.046 RESID 22 (S): N 120.435 120.435 122.184 -1.749 RESID 22 (S): HA 4.455 4.455 4.376 0.079 RESID 22 (S): CA 56.233 56.233 59.131 -2.898 RESID 22 (S): CB 61.213 61.213 63.380 -2.167 RESID 22 (S): H 8.792 8.792 8.574 0.218 RESID 23 (G): N 110.742 110.742 110.119 0.623 RESID 23 (G): CA 41.701 41.701 43.483 -1.782 RESID 23 (G): H 8.466 8.466 7.468 0.998 RESID 24 (R): N 119.286 119.286 119.575 -0.289 RESID 24 (R): HA 3.889 3.889 3.935 -0.046 RESID 24 (R): CA 54.760 54.760 59.968 -5.208 RESID 24 (R): H 8.493 8.493 8.688 -0.195 RESID 25 (N): N 117.272 117.272 117.848 -0.576 RESID 25 (N): HA 4.343 4.343 4.385 -0.042 RESID 25 (N): CA 53.132 53.132 55.857 -2.725 RESID 25 (N): CB 34.603 34.603 37.500 -2.897 RESID 25 (N): H 8.788 8.788 8.607 0.181 RESID 26 (G): N 109.133 109.133 108.399 0.734 RESID 26 (G): CA 44.495 44.495 46.859 -2.364 RESID 26 (G): H 7.876 7.876 7.743 0.133 RESID 27 (V): N 121.229 121.229 122.412 -1.183 RESID 27 (V): HA 3.452 3.452 3.486 -0.034 RESID 27 (V): CA 63.822 63.822 66.753 -2.931 RESID 27 (V): CB 29.230 29.230 31.748 -2.518 RESID 27 (V): H 7.706 7.706 7.622 0.084 RESID 28 (K): N 118.992 118.992 119.061 -0.069 RESID 28 (K): HA 3.996 3.996 4.023 -0.027 RESID 28 (K): CA 56.538 56.538 59.385 -2.847 RESID 28 (K): CB 29.581 29.581 32.087 -2.506 RESID 28 (K): H 7.570 7.570 8.205 -0.635 RESID 29 (L): N 121.987 121.987 120.874 1.113 RESID 29 (L): HA 3.895 3.895 4.074 -0.179 RESID 29 (L): CA 56.570 56.570 57.782 -1.212 RESID 29 (L): CB 38.736 38.736 42.004 -3.268 RESID 29 (L): H 7.988 7.988 7.659 0.329 RESID 30 (R): N 116.858 116.858 117.364 -0.506 RESID 30 (R): HA 3.637 3.637 4.056 -0.419 RESID 30 (R): CA 57.969 57.969 59.090 -1.121 RESID 30 (R): CB 28.012 28.012 29.951 -1.939 RESID 30 (R): H 8.489 8.489 8.147 0.342 RESID 31 (A): N 116.693 116.693 122.399 -5.706 RESID 31 (A): HA 4.193 4.193 4.272 -0.079 RESID 31 (A): CA 51.444 51.444 54.731 -3.287 RESID 31 (A): CB 16.069 16.069 18.718 -2.649 RESID 31 (A): H 7.249 7.249 7.620 -0.371 RESID 32 (N): N 115.164 115.164 115.438 -0.274 RESID 32 (N): HA 4.839 4.839 4.749 0.090 RESID 32 (N): CA 52.348 52.348 55.124 -2.776 RESID 32 (N): CB 38.116 38.116 39.303 -1.187 RESID 32 (N): H 7.780 7.780 8.302 -0.522 RESID 33 (C): N 121.327 121.327 117.624 3.703 RESID 33 (C): HA 5.463 5.463 4.756 0.707 RESID 33 (C): CA 50.424 50.424 57.510 -7.086 RESID 33 (C): CB 35.893 35.893 26.852 9.041 RESID 33 (C): H 8.194 8.194 8.339 -0.145 RESID 34 (K): N 121.201 121.201 122.208 -1.007 RESID 34 (K): HA 3.694 3.694 4.220 -0.526 RESID 34 (K): CA 59.162 59.162 59.336 -0.174 RESID 34 (K): CB 31.024 31.024 32.027 -1.003 RESID 34 (K): H 8.935 8.935 8.228 0.707 RESID 35 (K): N 116.997 116.997 119.789 -2.792 RESID 35 (K): HA 4.103 4.103 4.318 -0.215 RESID 35 (K): CA 56.315 56.315 58.859 -2.544 RESID 35 (K): CB 30.038 30.038 32.778 -2.740 RESID 35 (K): H 7.471 7.471 7.538 -0.067 RESID 36 (T): N 125.069 125.069 116.633 8.436 RESID 36 (T): HA 3.786 3.786 4.021 -0.235 RESID 36 (T): CA 65.454 65.454 65.753 -0.299 RESID 36 (T): CB 65.017 65.017 68.865 -3.848 RESID 36 (T): H 10.727 10.727 7.922 2.805 RESID 37 (C): N 113.289 113.289 116.326 -3.037 RESID 37 (C): HA 4.956 4.956 4.592 0.364 RESID 37 (C): CA 52.837 52.837 59.760 -6.923 RESID 37 (C): CB 32.133 32.133 28.623 3.510 RESID 37 (C): H 8.615 8.615 7.621 0.994 RESID 38 (G): N 110.197 110.197 108.168 2.029 RESID 38 (G): CA 44.374 44.374 45.037 -0.663 RESID 38 (G): H 8.025 8.025 7.845 0.180 RESID 39 (L): N 119.421 119.421 118.563 0.858 RESID 39 (L): HA 4.432 4.432 4.724 -0.292 RESID 39 (L): CA 52.036 52.036 54.135 -2.099 RESID 39 (L): CB 39.035 39.035 43.585 -4.550 RESID 39 (L): H 8.603 8.603 7.975 0.628 N HA C CA CB H RESID 3 (C): 0.049 0.093 ----- ----- 8.880 -0.070 RESID 4 (S): 0.247 0.065 ----- -2.746 -1.114 -0.318 RESID 5 (D): 1.374 -0.010 ----- -2.114 -3.124 0.204 RESID 6 (R): 2.555 -0.350 ----- -1.533 -1.381 -0.168 RESID 7 (A): -3.419 0.027 ----- -2.416 -3.287 -0.001 RESID 8 (H): 1.221 0.369 ----- ----- -3.271 -0.341 RESID 9 (G): 2.625 ----- ----- -1.684 ----- 0.065 RESID 10 (H): -1.734 0.159 ----- -9.092 -4.289 0.346 RESID 11 (I): 1.443 -0.119 ----- -3.540 -1.923 -1.037 RESID 12 (C): -0.655 0.109 ----- -6.061 8.766 0.150 RESID 13 (E): -1.536 -0.042 ----- -2.252 -3.640 0.513 RESID 14 (S): -4.163 0.101 ----- -2.078 -2.976 -0.505 RESID 15 (F): 0.334 -0.077 ----- -2.295 -1.125 -0.294 RESID 16 (K): -1.770 -0.052 ----- -4.177 -2.768 -0.546 RESID 17 (S): 1.849 -0.159 ----- -0.887 -2.900 -0.150 RESID 18 (F): -0.072 -0.054 ----- -1.599 -2.931 0.832 RESID 19 (C): -0.468 -0.178 ----- -3.452 10.398 0.393 RESID 20 (K): -1.783 0.087 ----- -2.627 -2.378 0.266 RESID 21 (D): 0.440 -0.154 ----- -1.976 -4.297 -0.046 RESID 22 (S): -1.749 0.079 ----- -2.898 -2.167 0.218 RESID 23 (G): 0.623 ----- ----- -1.782 ----- 0.998 RESID 24 (R): -0.289 -0.046 ----- -5.208 ----- -0.195 RESID 25 (N): -0.576 -0.042 ----- -2.725 -2.897 0.181 RESID 26 (G): 0.734 ----- ----- -2.364 ----- 0.133 RESID 27 (V): -1.183 -0.034 ----- -2.931 -2.518 0.084 RESID 28 (K): -0.069 -0.027 ----- -2.847 -2.506 -0.635 RESID 29 (L): 1.113 -0.179 ----- -1.212 -3.268 0.329 RESID 30 (R): -0.506 -0.419 ----- -1.121 -1.939 0.342 RESID 31 (A): -5.706 -0.079 ----- -3.287 -2.649 -0.371 RESID 32 (N): -0.274 0.090 ----- -2.776 -1.187 -0.522 RESID 33 (C): 3.703 0.707 ----- -7.086 9.041 -0.145 RESID 34 (K): -1.007 -0.526 ----- -0.174 -1.003 0.707 RESID 35 (K): -2.792 -0.215 ----- -2.544 -2.740 -0.067 RESID 36 (T): 8.436 -0.235 ----- -0.299 -3.848 2.805 RESID 37 (C): -3.037 0.364 ----- -6.923 3.510 0.994 RESID 38 (G): 2.029 ----- ----- -0.663 ----- 0.180 RESID 39 (L): 0.858 -0.292 ----- -2.099 -4.550 0.628 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 38 Average Difference: 0.084 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 42 Average Difference: -0.001 +/- 0.236 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: 3.399 ppm Count: 36 Average Difference: 2.815 +/- 1.932 ppm DATA CS_STAT_INFO CB RMS: 4.233 ppm Count: 33 Average Difference: 1.078 +/- 4.157 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 38 Average Difference: -0.145 +/- 0.633 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.543 0.028 RESID 2 (A): HA 4.281 4.281 4.445 -0.164 RESID 2 (A): CA 49.802 49.802 51.816 -2.014 RESID 2 (A): CB 16.473 16.473 19.838 -3.365 RESID 2 (A): H 8.594 8.594 8.288 0.306 RESID 3 (C): N 121.201 121.201 121.487 -0.286 RESID 3 (C): HA 4.736 4.736 4.556 0.180 RESID 3 (C): CB 35.601 35.601 26.921 8.680 RESID 3 (C): H 8.550 8.550 8.303 0.247 RESID 4 (S): N 120.366 120.366 120.992 -0.626 RESID 4 (S): HA 4.559 4.559 4.601 -0.042 RESID 4 (S): CA 54.669 54.669 58.100 -3.431 RESID 4 (S): CB 63.077 63.077 65.511 -2.434 RESID 4 (S): H 8.126 8.126 8.280 -0.154 RESID 5 (D): N 122.090 122.090 121.106 0.984 RESID 5 (D): HA 4.932 4.932 4.934 -0.002 RESID 5 (D): CA 51.830 51.830 54.121 -2.291 RESID 5 (D): CB 38.835 38.835 41.419 -2.584 RESID 5 (D): H 8.707 8.707 8.513 0.194 RESID 6 (R): N 125.097 125.097 123.065 2.032 RESID 6 (R): HA 4.244 4.244 4.582 -0.338 RESID 6 (R): CA 53.825 53.825 55.357 -1.532 RESID 6 (R): CB 29.208 29.208 30.331 -1.123 RESID 6 (R): H 8.480 8.480 8.611 -0.131 RESID 7 (A): N 121.251 121.251 124.945 -3.694 RESID 7 (A): HA 4.254 4.254 4.086 0.168 RESID 7 (A): CA 49.514 49.514 52.291 -2.777 RESID 7 (A): CB 16.497 16.497 19.603 -3.106 RESID 7 (A): H 8.014 8.014 7.972 0.042 RESID 8 (H): N 118.806 118.806 117.748 1.058 RESID 8 (H): HA 4.712 4.712 4.218 0.494 RESID 8 (H): CB 26.767 26.767 30.054 -3.287 RESID 8 (H): H 8.458 8.458 8.677 -0.219 RESID 9 (G): N 108.940 108.940 106.435 2.505 RESID 9 (G): CA 43.767 43.767 45.540 -1.773 RESID 9 (G): H 8.616 8.616 8.362 0.254 RESID 10 (H): N 119.951 119.951 120.850 -0.899 RESID 10 (H): HA 4.892 4.892 4.668 0.224 RESID 10 (H): CA 49.703 49.703 56.880 -7.177 RESID 10 (H): CB 25.474 25.474 29.390 -3.916 RESID 10 (H): H 8.997 8.997 8.675 0.322 RESID 11 (I): N 120.819 120.819 120.098 0.721 RESID 11 (I): HA 3.823 3.823 4.129 -0.306 RESID 11 (I): CA 61.927 61.927 64.276 -2.349 RESID 11 (I): CB 35.377 35.377 37.498 -2.121 RESID 11 (I): H 7.404 7.404 8.151 -0.747 RESID 12 (C): N 117.375 117.375 118.606 -1.231 RESID 12 (C): HA 4.340 4.340 4.268 0.072 RESID 12 (C): CA 55.303 55.303 61.873 -6.570 RESID 12 (C): CB 35.004 35.004 26.410 8.594 RESID 12 (C): H 8.477 8.477 7.978 0.499 RESID 13 (E): N 117.538 117.538 119.527 -1.989 RESID 13 (E): HA 3.913 3.913 3.983 -0.070 RESID 13 (E): CA 56.686 56.686 59.087 -2.401 RESID 13 (E): CB 25.207 25.207 29.354 -4.147 RESID 13 (E): H 8.220 8.220 7.879 0.341 RESID 14 (S): N 113.986 113.986 115.386 -1.400 RESID 14 (S): HA 4.168 4.168 4.070 0.098 RESID 14 (S): CA 58.728 58.728 60.514 -1.786 RESID 14 (S): CB 60.340 60.340 63.281 -2.941 RESID 14 (S): H 7.932 7.932 7.733 0.199 RESID 15 (F): N 117.940 117.940 116.917 1.023 RESID 15 (F): HA 4.930 4.930 4.787 0.143 RESID 15 (F): CA 54.651 54.651 56.994 -2.343 RESID 15 (F): CB 37.133 37.133 39.063 -1.930 RESID 15 (F): H 7.734 7.734 7.525 0.209 RESID 16 (K): N 120.428 120.428 122.825 -2.397 RESID 16 (K): HA 4.259 4.259 4.302 -0.043 RESID 16 (K): CA 54.889 54.889 58.738 -3.849 RESID 16 (K): CB 29.491 29.491 32.390 -2.899 RESID 16 (K): H 7.117 7.117 7.704 -0.587 RESID 17 (S): N 116.771 116.771 115.234 1.537 RESID 17 (S): HA 4.147 4.147 4.361 -0.214 RESID 17 (S): CA 58.609 58.609 60.038 -1.429 RESID 17 (S): CB 59.470 59.470 62.977 -3.507 RESID 17 (S): H 8.678 8.678 8.805 -0.127 RESID 18 (F): N 119.572 119.572 118.192 1.380 RESID 18 (F): HA 4.695 4.695 5.062 -0.367 RESID 18 (F): CA 56.625 56.625 57.735 -1.110 RESID 18 (F): CB 35.901 35.901 38.943 -3.042 RESID 18 (F): H 8.507 8.507 7.631 0.876 RESID 19 (C): N 117.535 117.535 117.733 -0.198 RESID 19 (C): HA 4.172 4.172 4.349 -0.177 RESID 19 (C): CA 57.371 57.371 60.619 -3.248 RESID 19 (C): CB 36.687 36.687 26.344 10.343 RESID 19 (C): H 7.894 7.894 7.453 0.441 RESID 20 (K): N 115.591 115.591 117.362 -1.771 RESID 20 (K): HA 4.458 4.458 4.446 0.012 RESID 20 (K): CA 52.867 52.867 55.150 -2.283 RESID 20 (K): CB 29.268 29.268 31.860 -2.592 RESID 20 (K): H 8.115 8.115 7.811 0.304 RESID 21 (D): N 121.881 121.881 122.532 -0.651 RESID 21 (D): HA 4.559 4.559 4.711 -0.152 RESID 21 (D): CA 52.081 52.081 54.230 -2.149 RESID 21 (D): CB 38.455 38.455 42.106 -3.651 RESID 21 (D): H 7.596 7.596 7.830 -0.234 RESID 22 (S): N 120.435 120.435 119.372 1.063 RESID 22 (S): HA 4.455 4.455 4.356 0.098 RESID 22 (S): CA 56.233 56.233 59.032 -2.799 RESID 22 (S): CB 61.213 61.213 63.150 -1.937 RESID 22 (S): H 8.792 8.792 8.711 0.081 RESID 23 (G): N 110.742 110.742 108.635 2.107 RESID 23 (G): CA 41.701 41.701 43.900 -2.199 RESID 23 (G): H 8.466 8.466 7.733 0.733 RESID 24 (R): N 119.286 119.286 119.615 -0.329 RESID 24 (R): HA 3.889 3.889 3.955 -0.066 RESID 24 (R): CA 54.760 54.760 59.893 -5.133 RESID 24 (R): H 8.493 8.493 8.762 -0.269 RESID 25 (N): N 117.272 117.272 117.784 -0.512 RESID 25 (N): HA 4.343 4.343 4.368 -0.025 RESID 25 (N): CA 53.132 53.132 55.675 -2.543 RESID 25 (N): CB 34.603 34.603 37.501 -2.898 RESID 25 (N): H 8.788 8.788 8.474 0.314 RESID 26 (G): N 109.133 109.133 107.927 1.206 RESID 26 (G): CA 44.495 44.495 46.901 -2.406 RESID 26 (G): H 7.876 7.876 7.670 0.206 RESID 27 (V): N 121.229 121.229 122.276 -1.047 RESID 27 (V): HA 3.452 3.452 3.465 -0.013 RESID 27 (V): CA 63.822 63.822 66.740 -2.918 RESID 27 (V): CB 29.230 29.230 31.696 -2.466 RESID 27 (V): H 7.706 7.706 7.616 0.090 RESID 28 (K): N 118.992 118.992 118.549 0.443 RESID 28 (K): HA 3.996 3.996 4.052 -0.056 RESID 28 (K): CA 56.538 56.538 58.475 -1.937 RESID 28 (K): CB 29.581 29.581 31.729 -2.148 RESID 28 (K): H 7.570 7.570 8.257 -0.687 RESID 29 (L): N 121.987 121.987 121.071 0.916 RESID 29 (L): HA 3.895 3.895 4.060 -0.165 RESID 29 (L): CA 56.570 56.570 57.975 -1.405 RESID 29 (L): CB 38.736 38.736 41.928 -3.192 RESID 29 (L): H 7.988 7.988 7.681 0.307 RESID 30 (R): N 116.858 116.858 116.997 -0.139 RESID 30 (R): HA 3.637 3.637 4.098 -0.461 RESID 30 (R): CA 57.969 57.969 58.944 -0.975 RESID 30 (R): CB 28.012 28.012 29.978 -1.966 RESID 30 (R): H 8.489 8.489 8.175 0.314 RESID 31 (A): N 116.693 116.693 122.477 -5.784 RESID 31 (A): HA 4.193 4.193 4.309 -0.116 RESID 31 (A): CA 51.444 51.444 54.585 -3.141 RESID 31 (A): CB 16.069 16.069 19.041 -2.973 RESID 31 (A): H 7.249 7.249 7.566 -0.317 RESID 32 (N): N 115.164 115.164 114.828 0.336 RESID 32 (N): HA 4.839 4.839 4.705 0.134 RESID 32 (N): CA 52.348 52.348 55.106 -2.758 RESID 32 (N): CB 38.116 38.116 39.282 -1.166 RESID 32 (N): H 7.780 7.780 8.423 -0.643 RESID 33 (C): N 121.327 121.327 117.901 3.426 RESID 33 (C): HA 5.463 5.463 4.777 0.686 RESID 33 (C): CA 50.424 50.424 57.503 -7.079 RESID 33 (C): CB 35.893 35.893 27.021 8.872 RESID 33 (C): H 8.194 8.194 8.377 -0.183 RESID 34 (K): N 121.201 121.201 121.889 -0.688 RESID 34 (K): HA 3.694 3.694 4.175 -0.481 RESID 34 (K): CA 59.162 59.162 59.669 -0.507 RESID 34 (K): CB 31.024 31.024 32.174 -1.150 RESID 34 (K): H 8.935 8.935 8.054 0.881 RESID 35 (K): N 116.997 116.997 118.838 -1.841 RESID 35 (K): HA 4.103 4.103 4.317 -0.214 RESID 35 (K): CA 56.315 56.315 58.194 -1.879 RESID 35 (K): CB 30.038 30.038 32.173 -2.135 RESID 35 (K): H 7.471 7.471 7.745 -0.274 RESID 36 (T): N 125.069 125.069 117.513 7.556 RESID 36 (T): HA 3.786 3.786 3.981 -0.195 RESID 36 (T): CA 65.454 65.454 66.254 -0.800 RESID 36 (T): CB 65.017 65.017 68.957 -3.940 RESID 36 (T): H 10.727 10.727 7.867 2.860 RESID 37 (C): N 113.289 113.289 116.258 -2.969 RESID 37 (C): HA 4.956 4.956 4.554 0.402 RESID 37 (C): CA 52.837 52.837 59.959 -7.122 RESID 37 (C): CB 32.133 32.133 27.704 4.429 RESID 37 (C): H 8.615 8.615 7.680 0.935 RESID 38 (G): N 110.197 110.197 108.707 1.490 RESID 38 (G): CA 44.374 44.374 45.131 -0.757 RESID 38 (G): H 8.025 8.025 7.895 0.130 RESID 39 (L): N 119.421 119.421 119.572 -0.151 RESID 39 (L): HA 4.432 4.432 4.677 -0.245 RESID 39 (L): CA 52.036 52.036 54.239 -2.203 RESID 39 (L): CB 39.035 39.035 43.709 -4.674 RESID 39 (L): H 8.603 8.603 8.016 0.587 N HA C CA CB H RESID 3 (C): -0.286 0.180 ----- ----- 8.680 0.247 RESID 4 (S): -0.626 -0.042 ----- -3.431 -2.434 -0.154 RESID 5 (D): 0.984 -0.002 ----- -2.291 -2.584 0.194 RESID 6 (R): 2.032 -0.338 ----- -1.532 -1.123 -0.131 RESID 7 (A): -3.694 0.168 ----- -2.777 -3.106 0.042 RESID 8 (H): 1.058 0.494 ----- ----- -3.287 -0.219 RESID 9 (G): 2.505 ----- ----- -1.773 ----- 0.254 RESID 10 (H): -0.899 0.224 ----- -7.177 -3.916 0.322 RESID 11 (I): 0.721 -0.306 ----- -2.349 -2.121 -0.747 RESID 12 (C): -1.231 0.072 ----- -6.570 8.594 0.499 RESID 13 (E): -1.989 -0.070 ----- -2.401 -4.147 0.341 RESID 14 (S): -1.400 0.098 ----- -1.786 -2.941 0.199 RESID 15 (F): 1.023 0.143 ----- -2.343 -1.930 0.209 RESID 16 (K): -2.397 -0.043 ----- -3.849 -2.899 -0.587 RESID 17 (S): 1.537 -0.214 ----- -1.429 -3.507 -0.127 RESID 18 (F): 1.380 -0.367 ----- -1.110 -3.042 0.876 RESID 19 (C): -0.198 -0.177 ----- -3.248 10.343 0.441 RESID 20 (K): -1.771 0.012 ----- -2.283 -2.592 0.304 RESID 21 (D): -0.651 -0.152 ----- -2.149 -3.651 -0.234 RESID 22 (S): 1.063 0.098 ----- -2.799 -1.937 0.081 RESID 23 (G): 2.107 ----- ----- -2.199 ----- 0.733 RESID 24 (R): -0.329 -0.066 ----- -5.133 ----- -0.269 RESID 25 (N): -0.512 -0.025 ----- -2.543 -2.898 0.314 RESID 26 (G): 1.206 ----- ----- -2.406 ----- 0.206 RESID 27 (V): -1.047 -0.013 ----- -2.918 -2.466 0.090 RESID 28 (K): 0.443 -0.056 ----- -1.937 -2.148 -0.687 RESID 29 (L): 0.916 -0.165 ----- -1.405 -3.192 0.307 RESID 30 (R): -0.139 -0.461 ----- -0.975 -1.966 0.314 RESID 31 (A): -5.784 -0.116 ----- -3.141 -2.973 -0.317 RESID 32 (N): 0.336 0.134 ----- -2.758 -1.166 -0.643 RESID 33 (C): 3.426 0.686 ----- -7.079 8.872 -0.183 RESID 34 (K): -0.688 -0.481 ----- -0.507 -1.150 0.881 RESID 35 (K): -1.841 -0.214 ----- -1.879 -2.135 -0.274 RESID 36 (T): 7.556 -0.195 ----- -0.800 -3.940 2.860 RESID 37 (C): -2.969 0.402 ----- -7.122 4.429 0.935 RESID 38 (G): 1.490 ----- ----- -0.757 ----- 0.130 RESID 39 (L): -0.151 -0.245 ----- -2.203 -4.674 0.587 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 38 Average Difference: -0.032 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 42 Average Difference: 0.012 +/- 0.246 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: 3.258 ppm Count: 36 Average Difference: 2.752 +/- 1.768 ppm DATA CS_STAT_INFO CB RMS: 4.228 ppm Count: 33 Average Difference: 1.102 +/- 4.145 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 38 Average Difference: -0.187 +/- 0.612 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.382 0.189 RESID 2 (A): HA 4.281 4.281 4.620 -0.339 RESID 2 (A): CA 49.802 49.802 51.384 -1.582 RESID 2 (A): CB 16.473 16.473 19.935 -3.462 RESID 2 (A): H 8.594 8.594 8.185 0.409 RESID 3 (C): N 121.201 121.201 119.738 1.463 RESID 3 (C): HA 4.736 4.736 4.687 0.049 RESID 3 (C): CB 35.601 35.601 26.952 8.649 RESID 3 (C): H 8.550 8.550 8.459 0.091 RESID 4 (S): N 120.366 120.366 119.798 0.568 RESID 4 (S): HA 4.559 4.559 4.496 0.063 RESID 4 (S): CA 54.669 54.669 57.597 -2.928 RESID 4 (S): CB 63.077 63.077 65.219 -2.142 RESID 4 (S): H 8.126 8.126 8.337 -0.211 RESID 5 (D): N 122.090 122.090 121.020 1.070 RESID 5 (D): HA 4.932 4.932 4.896 0.036 RESID 5 (D): CA 51.830 51.830 53.914 -2.084 RESID 5 (D): CB 38.835 38.835 41.811 -2.976 RESID 5 (D): H 8.707 8.707 8.502 0.205 RESID 6 (R): N 125.097 125.097 122.560 2.537 RESID 6 (R): HA 4.244 4.244 4.552 -0.308 RESID 6 (R): CA 53.825 53.825 55.385 -1.560 RESID 6 (R): CB 29.208 29.208 30.564 -1.356 RESID 6 (R): H 8.480 8.480 8.619 -0.139 RESID 7 (A): N 121.251 121.251 124.498 -3.247 RESID 7 (A): HA 4.254 4.254 4.101 0.153 RESID 7 (A): CA 49.514 49.514 51.920 -2.406 RESID 7 (A): CB 16.497 16.497 19.732 -3.235 RESID 7 (A): H 8.014 8.014 7.925 0.089 RESID 8 (H): N 118.806 118.806 117.562 1.244 RESID 8 (H): HA 4.712 4.712 4.199 0.513 RESID 8 (H): CB 26.767 26.767 29.604 -2.837 RESID 8 (H): H 8.458 8.458 8.609 -0.151 RESID 9 (G): N 108.940 108.940 104.993 3.947 RESID 9 (G): CA 43.767 43.767 45.016 -1.249 RESID 9 (G): H 8.616 8.616 8.387 0.229 RESID 10 (H): N 119.951 119.951 119.733 0.218 RESID 10 (H): HA 4.892 4.892 4.739 0.153 RESID 10 (H): CA 49.703 49.703 57.679 -7.976 RESID 10 (H): CB 25.474 25.474 29.639 -4.165 RESID 10 (H): H 8.997 8.997 7.826 1.171 RESID 11 (I): N 120.819 120.819 121.077 -0.258 RESID 11 (I): HA 3.823 3.823 4.109 -0.286 RESID 11 (I): CA 61.927 61.927 65.335 -3.408 RESID 11 (I): CB 35.377 35.377 37.364 -1.987 RESID 11 (I): H 7.404 7.404 7.898 -0.494 RESID 12 (C): N 117.375 117.375 117.558 -0.183 RESID 12 (C): HA 4.340 4.340 4.233 0.107 RESID 12 (C): CA 55.303 55.303 61.851 -6.548 RESID 12 (C): CB 35.004 35.004 26.247 8.757 RESID 12 (C): H 8.477 8.477 8.131 0.346 RESID 13 (E): N 117.538 117.538 119.140 -1.602 RESID 13 (E): HA 3.913 3.913 3.962 -0.049 RESID 13 (E): CA 56.686 56.686 58.903 -2.217 RESID 13 (E): CB 25.207 25.207 28.880 -3.673 RESID 13 (E): H 8.220 8.220 7.784 0.436 RESID 14 (S): N 113.986 113.986 118.077 -4.091 RESID 14 (S): HA 4.168 4.168 4.067 0.101 RESID 14 (S): CA 58.728 58.728 60.946 -2.218 RESID 14 (S): CB 60.340 60.340 63.296 -2.956 RESID 14 (S): H 7.932 7.932 8.382 -0.450 RESID 15 (F): N 117.940 117.940 116.884 1.056 RESID 15 (F): HA 4.930 4.930 5.090 -0.160 RESID 15 (F): CA 54.651 54.651 56.698 -2.047 RESID 15 (F): CB 37.133 37.133 38.430 -1.297 RESID 15 (F): H 7.734 7.734 8.030 -0.296 RESID 16 (K): N 120.428 120.428 121.486 -1.058 RESID 16 (K): HA 4.259 4.259 4.333 -0.074 RESID 16 (K): CA 54.889 54.889 59.189 -4.300 RESID 16 (K): CB 29.491 29.491 32.452 -2.961 RESID 16 (K): H 7.117 7.117 7.674 -0.557 RESID 17 (S): N 116.771 116.771 115.146 1.625 RESID 17 (S): HA 4.147 4.147 4.336 -0.189 RESID 17 (S): CA 58.609 58.609 60.035 -1.426 RESID 17 (S): CB 59.470 59.470 62.705 -3.235 RESID 17 (S): H 8.678 8.678 8.832 -0.154 RESID 18 (F): N 119.572 119.572 120.514 -0.942 RESID 18 (F): HA 4.695 4.695 4.778 -0.083 RESID 18 (F): CA 56.625 56.625 58.370 -1.745 RESID 18 (F): CB 35.901 35.901 38.857 -2.956 RESID 18 (F): H 8.507 8.507 7.684 0.823 RESID 19 (C): N 117.535 117.535 118.150 -0.615 RESID 19 (C): HA 4.172 4.172 4.351 -0.179 RESID 19 (C): CA 57.371 57.371 60.940 -3.569 RESID 19 (C): CB 36.687 36.687 26.356 10.331 RESID 19 (C): H 7.894 7.894 7.505 0.389 RESID 20 (K): N 115.591 115.591 117.052 -1.461 RESID 20 (K): HA 4.458 4.458 4.366 0.092 RESID 20 (K): CA 52.867 52.867 55.398 -2.531 RESID 20 (K): CB 29.268 29.268 31.747 -2.479 RESID 20 (K): H 8.115 8.115 7.882 0.233 RESID 21 (D): N 121.881 121.881 121.684 0.197 RESID 21 (D): HA 4.559 4.559 4.638 -0.079 RESID 21 (D): CA 52.081 52.081 53.712 -1.631 RESID 21 (D): CB 38.455 38.455 42.142 -3.687 RESID 21 (D): H 7.596 7.596 7.664 -0.068 RESID 22 (S): N 120.435 120.435 121.216 -0.781 RESID 22 (S): HA 4.455 4.455 4.501 -0.046 RESID 22 (S): CA 56.233 56.233 58.254 -2.021 RESID 22 (S): CB 61.213 61.213 61.548 -0.335 RESID 22 (S): H 8.792 8.792 8.753 0.039 RESID 23 (G): N 110.742 110.742 110.643 0.099 RESID 23 (G): CA 41.701 41.701 44.703 -3.002 RESID 23 (G): H 8.466 8.466 7.923 0.543 RESID 24 (R): N 119.286 119.286 120.378 -1.092 RESID 24 (R): HA 3.889 3.889 4.127 -0.238 RESID 24 (R): CA 54.760 54.760 59.194 -4.434 RESID 24 (R): H 8.493 8.493 8.791 -0.298 RESID 25 (N): N 117.272 117.272 118.870 -1.598 RESID 25 (N): HA 4.343 4.343 4.493 -0.150 RESID 25 (N): CA 53.132 53.132 55.583 -2.451 RESID 25 (N): CB 34.603 34.603 37.490 -2.887 RESID 25 (N): H 8.788 8.788 8.635 0.153 RESID 26 (G): N 109.133 109.133 108.954 0.179 RESID 26 (G): CA 44.495 44.495 47.013 -2.518 RESID 26 (G): H 7.876 7.876 8.281 -0.405 RESID 27 (V): N 121.229 121.229 122.080 -0.851 RESID 27 (V): HA 3.452 3.452 3.611 -0.159 RESID 27 (V): CA 63.822 63.822 66.387 -2.565 RESID 27 (V): CB 29.230 29.230 31.462 -2.232 RESID 27 (V): H 7.706 7.706 7.722 -0.016 RESID 28 (K): N 118.992 118.992 119.236 -0.244 RESID 28 (K): HA 3.996 3.996 4.030 -0.034 RESID 28 (K): CA 56.538 56.538 59.352 -2.814 RESID 28 (K): CB 29.581 29.581 32.062 -2.481 RESID 28 (K): H 7.570 7.570 7.752 -0.182 RESID 29 (L): N 121.987 121.987 120.934 1.053 RESID 29 (L): HA 3.895 3.895 4.072 -0.177 RESID 29 (L): CA 56.570 56.570 57.788 -1.218 RESID 29 (L): CB 38.736 38.736 42.020 -3.284 RESID 29 (L): H 7.988 7.988 7.666 0.322 RESID 30 (R): N 116.858 116.858 117.326 -0.468 RESID 30 (R): HA 3.637 3.637 4.048 -0.411 RESID 30 (R): CA 57.969 57.969 59.099 -1.130 RESID 30 (R): CB 28.012 28.012 29.936 -1.924 RESID 30 (R): H 8.489 8.489 8.166 0.323 RESID 31 (A): N 116.693 116.693 122.485 -5.792 RESID 31 (A): HA 4.193 4.193 4.255 -0.062 RESID 31 (A): CA 51.444 51.444 54.716 -3.272 RESID 31 (A): CB 16.069 16.069 18.767 -2.699 RESID 31 (A): H 7.249 7.249 7.620 -0.371 RESID 32 (N): N 115.164 115.164 115.148 0.016 RESID 32 (N): HA 4.839 4.839 4.697 0.142 RESID 32 (N): CA 52.348 52.348 55.085 -2.737 RESID 32 (N): CB 38.116 38.116 39.190 -1.074 RESID 32 (N): H 7.780 7.780 8.228 -0.448 RESID 33 (C): N 121.327 121.327 117.681 3.646 RESID 33 (C): HA 5.463 5.463 4.748 0.715 RESID 33 (C): CA 50.424 50.424 57.510 -7.086 RESID 33 (C): CB 35.893 35.893 26.781 9.112 RESID 33 (C): H 8.194 8.194 8.362 -0.168 RESID 34 (K): N 121.201 121.201 122.177 -0.976 RESID 34 (K): HA 3.694 3.694 4.221 -0.527 RESID 34 (K): CA 59.162 59.162 59.331 -0.169 RESID 34 (K): CB 31.024 31.024 32.034 -1.010 RESID 34 (K): H 8.935 8.935 8.216 0.719 RESID 35 (K): N 116.997 116.997 119.798 -2.801 RESID 35 (K): HA 4.103 4.103 4.318 -0.215 RESID 35 (K): CA 56.315 56.315 58.873 -2.558 RESID 35 (K): CB 30.038 30.038 32.770 -2.732 RESID 35 (K): H 7.471 7.471 7.551 -0.080 RESID 36 (T): N 125.069 125.069 116.078 8.991 RESID 36 (T): HA 3.786 3.786 4.072 -0.286 RESID 36 (T): CA 65.454 65.454 65.294 0.160 RESID 36 (T): CB 65.017 65.017 68.864 -3.847 RESID 36 (T): H 10.727 10.727 7.984 2.743 RESID 37 (C): N 113.289 113.289 117.645 -4.356 RESID 37 (C): HA 4.956 4.956 4.563 0.393 RESID 37 (C): CA 52.837 52.837 59.892 -7.055 RESID 37 (C): CB 32.133 32.133 28.619 3.514 RESID 37 (C): H 8.615 8.615 7.824 0.791 RESID 38 (G): N 110.197 110.197 108.129 2.068 RESID 38 (G): CA 44.374 44.374 45.032 -0.658 RESID 38 (G): H 8.025 8.025 7.852 0.173 RESID 39 (L): N 119.421 119.421 118.527 0.894 RESID 39 (L): HA 4.432 4.432 4.724 -0.292 RESID 39 (L): CA 52.036 52.036 54.117 -2.081 RESID 39 (L): CB 39.035 39.035 43.580 -4.545 RESID 39 (L): H 8.603 8.603 7.985 0.618 N HA C CA CB H RESID 3 (C): 1.463 0.049 ----- ----- 8.649 0.091 RESID 4 (S): 0.568 0.063 ----- -2.928 -2.142 -0.211 RESID 5 (D): 1.070 0.036 ----- -2.084 -2.976 0.205 RESID 6 (R): 2.537 -0.308 ----- -1.560 -1.356 -0.139 RESID 7 (A): -3.247 0.153 ----- -2.406 -3.235 0.089 RESID 8 (H): 1.244 0.513 ----- ----- -2.837 -0.151 RESID 9 (G): 3.947 ----- ----- -1.249 ----- 0.229 RESID 10 (H): 0.218 0.153 ----- -7.976 -4.165 1.171 RESID 11 (I): -0.258 -0.286 ----- -3.408 -1.987 -0.494 RESID 12 (C): -0.183 0.107 ----- -6.548 8.757 0.346 RESID 13 (E): -1.602 -0.049 ----- -2.217 -3.673 0.436 RESID 14 (S): -4.091 0.101 ----- -2.218 -2.956 -0.450 RESID 15 (F): 1.056 -0.160 ----- -2.047 -1.297 -0.296 RESID 16 (K): -1.058 -0.074 ----- -4.300 -2.961 -0.557 RESID 17 (S): 1.625 -0.189 ----- -1.426 -3.235 -0.154 RESID 18 (F): -0.942 -0.083 ----- -1.745 -2.956 0.823 RESID 19 (C): -0.615 -0.179 ----- -3.569 10.331 0.389 RESID 20 (K): -1.461 0.092 ----- -2.531 -2.479 0.233 RESID 21 (D): 0.197 -0.079 ----- -1.631 -3.687 -0.068 RESID 22 (S): -0.781 -0.046 ----- -2.021 -0.335 0.039 RESID 23 (G): 0.099 ----- ----- -3.002 ----- 0.543 RESID 24 (R): -1.092 -0.238 ----- -4.434 ----- -0.298 RESID 25 (N): -1.598 -0.150 ----- -2.451 -2.887 0.153 RESID 26 (G): 0.179 ----- ----- -2.518 ----- -0.405 RESID 27 (V): -0.851 -0.159 ----- -2.565 -2.232 -0.016 RESID 28 (K): -0.244 -0.034 ----- -2.814 -2.481 -0.182 RESID 29 (L): 1.053 -0.177 ----- -1.218 -3.284 0.322 RESID 30 (R): -0.468 -0.411 ----- -1.130 -1.924 0.323 RESID 31 (A): -5.792 -0.062 ----- -3.272 -2.699 -0.371 RESID 32 (N): 0.016 0.142 ----- -2.737 -1.074 -0.448 RESID 33 (C): 3.646 0.715 ----- -7.086 9.112 -0.168 RESID 34 (K): -0.976 -0.527 ----- -0.169 -1.010 0.719 RESID 35 (K): -2.801 -0.215 ----- -2.558 -2.732 -0.080 RESID 36 (T): 8.991 -0.286 ----- 0.160 -3.847 2.743 RESID 37 (C): -4.356 0.393 ----- -7.055 3.514 0.791 RESID 38 (G): 2.068 ----- ----- -0.658 ----- 0.173 RESID 39 (L): 0.894 -0.292 ----- -2.081 -4.545 0.618 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 38 Average Difference: 0.036 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 42 Average Difference: 0.019 +/- 0.252 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: 3.311 ppm Count: 36 Average Difference: 2.751 +/- 1.868 ppm DATA CS_STAT_INFO CB RMS: 4.188 ppm Count: 33 Average Difference: 1.033 +/- 4.121 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 38 Average Difference: -0.167 +/- 0.593 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 123.002 0.569 RESID 2 (A): HA 4.281 4.281 4.515 -0.234 RESID 2 (A): CA 49.802 49.802 51.564 -1.762 RESID 2 (A): CB 16.473 16.473 20.096 -3.623 RESID 2 (A): H 8.594 8.594 8.182 0.412 RESID 3 (C): N 121.201 121.201 120.615 0.586 RESID 3 (C): HA 4.736 4.736 4.629 0.107 RESID 3 (C): CB 35.601 35.601 27.389 8.212 RESID 3 (C): H 8.550 8.550 8.316 0.234 RESID 4 (S): N 120.366 120.366 121.924 -1.558 RESID 4 (S): HA 4.559 4.559 4.553 0.006 RESID 4 (S): CA 54.669 54.669 57.627 -2.958 RESID 4 (S): CB 63.077 63.077 65.087 -2.010 RESID 4 (S): H 8.126 8.126 8.260 -0.134 RESID 5 (D): N 122.090 122.090 121.088 1.002 RESID 5 (D): HA 4.932 4.932 4.877 0.055 RESID 5 (D): CA 51.830 51.830 54.389 -2.559 RESID 5 (D): CB 38.835 38.835 41.105 -2.270 RESID 5 (D): H 8.707 8.707 8.555 0.152 RESID 6 (R): N 125.097 125.097 121.734 3.363 RESID 6 (R): HA 4.244 4.244 4.549 -0.305 RESID 6 (R): CA 53.825 53.825 55.399 -1.574 RESID 6 (R): CB 29.208 29.208 31.043 -1.835 RESID 6 (R): H 8.480 8.480 8.870 -0.390 RESID 7 (A): N 121.251 121.251 125.066 -3.815 RESID 7 (A): HA 4.254 4.254 4.213 0.041 RESID 7 (A): CA 49.514 49.514 52.519 -3.005 RESID 7 (A): CB 16.497 16.497 19.460 -2.963 RESID 7 (A): H 8.014 8.014 8.075 -0.061 RESID 8 (H): N 118.806 118.806 117.732 1.074 RESID 8 (H): HA 4.712 4.712 4.278 0.434 RESID 8 (H): CB 26.767 26.767 30.110 -3.343 RESID 8 (H): H 8.458 8.458 8.817 -0.359 RESID 9 (G): N 108.940 108.940 106.434 2.506 RESID 9 (G): CA 43.767 43.767 45.164 -1.397 RESID 9 (G): H 8.616 8.616 8.402 0.214 RESID 10 (H): N 119.951 119.951 122.552 -2.601 RESID 10 (H): HA 4.892 4.892 4.452 0.440 RESID 10 (H): CA 49.703 49.703 57.240 -7.537 RESID 10 (H): CB 25.474 25.474 29.732 -4.258 RESID 10 (H): H 8.997 8.997 8.545 0.452 RESID 11 (I): N 120.819 120.819 119.322 1.497 RESID 11 (I): HA 3.823 3.823 3.888 -0.065 RESID 11 (I): CA 61.927 61.927 64.944 -3.017 RESID 11 (I): CB 35.377 35.377 37.273 -1.896 RESID 11 (I): H 7.404 7.404 8.259 -0.855 RESID 12 (C): N 117.375 117.375 118.299 -0.924 RESID 12 (C): HA 4.340 4.340 4.250 0.090 RESID 12 (C): CA 55.303 55.303 61.499 -6.196 RESID 12 (C): CB 35.004 35.004 26.141 8.863 RESID 12 (C): H 8.477 8.477 7.877 0.600 RESID 13 (E): N 117.538 117.538 119.517 -1.979 RESID 13 (E): HA 3.913 3.913 4.046 -0.133 RESID 13 (E): CA 56.686 56.686 59.362 -2.676 RESID 13 (E): CB 25.207 25.207 29.457 -4.250 RESID 13 (E): H 8.220 8.220 7.728 0.492 RESID 14 (S): N 113.986 113.986 116.015 -2.029 RESID 14 (S): HA 4.168 4.168 3.865 0.303 RESID 14 (S): CA 58.728 58.728 61.001 -2.273 RESID 14 (S): CB 60.340 60.340 63.042 -2.702 RESID 14 (S): H 7.932 7.932 8.291 -0.359 RESID 15 (F): N 117.940 117.940 116.506 1.434 RESID 15 (F): HA 4.930 4.930 4.956 -0.026 RESID 15 (F): CA 54.651 54.651 56.704 -2.053 RESID 15 (F): CB 37.133 37.133 38.014 -0.881 RESID 15 (F): H 7.734 7.734 7.599 0.135 RESID 16 (K): N 120.428 120.428 122.181 -1.753 RESID 16 (K): HA 4.259 4.259 4.324 -0.065 RESID 16 (K): CA 54.889 54.889 59.013 -4.124 RESID 16 (K): CB 29.491 29.491 32.201 -2.710 RESID 16 (K): H 7.117 7.117 7.698 -0.581 RESID 17 (S): N 116.771 116.771 114.709 2.062 RESID 17 (S): HA 4.147 4.147 4.325 -0.178 RESID 17 (S): CA 58.609 58.609 59.286 -0.677 RESID 17 (S): CB 59.470 59.470 62.729 -3.259 RESID 17 (S): H 8.678 8.678 8.620 0.058 RESID 18 (F): N 119.572 119.572 118.283 1.289 RESID 18 (F): HA 4.695 4.695 5.101 -0.406 RESID 18 (F): CA 56.625 56.625 57.018 -0.393 RESID 18 (F): CB 35.901 35.901 38.867 -2.966 RESID 18 (F): H 8.507 8.507 7.639 0.868 RESID 19 (C): N 117.535 117.535 118.184 -0.649 RESID 19 (C): HA 4.172 4.172 4.336 -0.164 RESID 19 (C): CA 57.371 57.371 60.536 -3.165 RESID 19 (C): CB 36.687 36.687 26.474 10.213 RESID 19 (C): H 7.894 7.894 7.446 0.448 RESID 20 (K): N 115.591 115.591 117.044 -1.453 RESID 20 (K): HA 4.458 4.458 4.477 -0.019 RESID 20 (K): CA 52.867 52.867 54.956 -2.089 RESID 20 (K): CB 29.268 29.268 32.045 -2.777 RESID 20 (K): H 8.115 8.115 7.917 0.198 RESID 21 (D): N 121.881 121.881 122.565 -0.684 RESID 21 (D): HA 4.559 4.559 4.680 -0.121 RESID 21 (D): CA 52.081 52.081 54.181 -2.100 RESID 21 (D): CB 38.455 38.455 42.037 -3.582 RESID 21 (D): H 7.596 7.596 7.770 -0.174 RESID 22 (S): N 120.435 120.435 120.127 0.308 RESID 22 (S): HA 4.455 4.455 4.462 -0.007 RESID 22 (S): CA 56.233 56.233 58.468 -2.235 RESID 22 (S): CB 61.213 61.213 61.335 -0.122 RESID 22 (S): H 8.792 8.792 8.759 0.033 RESID 23 (G): N 110.742 110.742 110.965 -0.223 RESID 23 (G): CA 41.701 41.701 45.086 -3.385 RESID 23 (G): H 8.466 8.466 7.875 0.591 RESID 24 (R): N 119.286 119.286 118.926 0.360 RESID 24 (R): HA 3.889 3.889 4.053 -0.164 RESID 24 (R): CA 54.760 54.760 59.029 -4.269 RESID 24 (R): H 8.493 8.493 8.744 -0.251 RESID 25 (N): N 117.272 117.272 120.062 -2.790 RESID 25 (N): HA 4.343 4.343 4.409 -0.066 RESID 25 (N): CA 53.132 53.132 55.767 -2.635 RESID 25 (N): CB 34.603 34.603 37.675 -3.072 RESID 25 (N): H 8.788 8.788 8.579 0.209 RESID 26 (G): N 109.133 109.133 108.249 0.884 RESID 26 (G): CA 44.495 44.495 46.820 -2.325 RESID 26 (G): H 7.876 7.876 8.264 -0.388 RESID 27 (V): N 121.229 121.229 122.388 -1.159 RESID 27 (V): HA 3.452 3.452 3.467 -0.015 RESID 27 (V): CA 63.822 63.822 66.277 -2.455 RESID 27 (V): CB 29.230 29.230 31.736 -2.506 RESID 27 (V): H 7.706 7.706 7.901 -0.195 RESID 28 (K): N 118.992 118.992 118.533 0.459 RESID 28 (K): HA 3.996 3.996 4.066 -0.070 RESID 28 (K): CA 56.538 56.538 58.520 -1.982 RESID 28 (K): CB 29.581 29.581 31.763 -2.182 RESID 28 (K): H 7.570 7.570 8.269 -0.699 RESID 29 (L): N 121.987 121.987 120.986 1.001 RESID 29 (L): HA 3.895 3.895 4.084 -0.189 RESID 29 (L): CA 56.570 56.570 57.985 -1.415 RESID 29 (L): CB 38.736 38.736 41.949 -3.213 RESID 29 (L): H 7.988 7.988 7.695 0.293 RESID 30 (R): N 116.858 116.858 117.032 -0.174 RESID 30 (R): HA 3.637 3.637 4.090 -0.453 RESID 30 (R): CA 57.969 57.969 58.919 -0.950 RESID 30 (R): CB 28.012 28.012 29.955 -1.943 RESID 30 (R): H 8.489 8.489 8.196 0.293 RESID 31 (A): N 116.693 116.693 122.626 -5.933 RESID 31 (A): HA 4.193 4.193 4.330 -0.137 RESID 31 (A): CA 51.444 51.444 54.566 -3.122 RESID 31 (A): CB 16.069 16.069 19.136 -3.067 RESID 31 (A): H 7.249 7.249 7.573 -0.324 RESID 32 (N): N 115.164 115.164 114.835 0.329 RESID 32 (N): HA 4.839 4.839 4.737 0.102 RESID 32 (N): CA 52.348 52.348 55.061 -2.713 RESID 32 (N): CB 38.116 38.116 39.386 -1.270 RESID 32 (N): H 7.780 7.780 8.434 -0.654 RESID 33 (C): N 121.327 121.327 117.960 3.367 RESID 33 (C): HA 5.463 5.463 5.069 0.394 RESID 33 (C): CA 50.424 50.424 57.224 -6.800 RESID 33 (C): CB 35.893 35.893 27.070 8.823 RESID 33 (C): H 8.194 8.194 8.306 -0.112 RESID 34 (K): N 121.201 121.201 122.704 -1.503 RESID 34 (K): HA 3.694 3.694 4.179 -0.485 RESID 34 (K): CA 59.162 59.162 59.626 -0.464 RESID 34 (K): CB 31.024 31.024 32.137 -1.113 RESID 34 (K): H 8.935 8.935 8.116 0.819 RESID 35 (K): N 116.997 116.997 118.371 -1.374 RESID 35 (K): HA 4.103 4.103 4.188 -0.085 RESID 35 (K): CA 56.315 56.315 58.927 -2.612 RESID 35 (K): CB 30.038 30.038 32.553 -2.515 RESID 35 (K): H 7.471 7.471 8.435 -0.964 RESID 36 (T): N 125.069 125.069 114.616 10.453 RESID 36 (T): HA 3.786 3.786 4.135 -0.349 RESID 36 (T): CA 65.454 65.454 65.168 0.286 RESID 36 (T): CB 65.017 65.017 68.720 -3.703 RESID 36 (T): H 10.727 10.727 8.869 1.858 RESID 37 (C): N 113.289 113.289 117.094 -3.805 RESID 37 (C): HA 4.956 4.956 4.549 0.407 RESID 37 (C): CA 52.837 52.837 59.552 -6.715 RESID 37 (C): CB 32.133 32.133 28.747 3.386 RESID 37 (C): H 8.615 8.615 7.714 0.901 RESID 38 (G): N 110.197 110.197 108.327 1.870 RESID 38 (G): CA 44.374 44.374 45.179 -0.805 RESID 38 (G): H 8.025 8.025 7.892 0.133 RESID 39 (L): N 119.421 119.421 119.560 -0.139 RESID 39 (L): HA 4.432 4.432 4.681 -0.249 RESID 39 (L): CA 52.036 52.036 54.378 -2.342 RESID 39 (L): CB 39.035 39.035 43.712 -4.677 RESID 39 (L): H 8.603 8.603 7.958 0.645 N HA C CA CB H RESID 3 (C): 0.586 0.107 ----- ----- 8.212 0.234 RESID 4 (S): -1.558 0.006 ----- -2.958 -2.010 -0.134 RESID 5 (D): 1.002 0.055 ----- -2.559 -2.270 0.152 RESID 6 (R): 3.363 -0.305 ----- -1.574 -1.835 -0.390 RESID 7 (A): -3.815 0.041 ----- -3.005 -2.963 -0.061 RESID 8 (H): 1.074 0.434 ----- ----- -3.343 -0.359 RESID 9 (G): 2.506 ----- ----- -1.397 ----- 0.214 RESID 10 (H): -2.601 0.440 ----- -7.537 -4.258 0.452 RESID 11 (I): 1.497 -0.065 ----- -3.017 -1.896 -0.855 RESID 12 (C): -0.924 0.090 ----- -6.196 8.863 0.600 RESID 13 (E): -1.979 -0.133 ----- -2.676 -4.250 0.492 RESID 14 (S): -2.029 0.303 ----- -2.273 -2.702 -0.359 RESID 15 (F): 1.434 -0.026 ----- -2.053 -0.881 0.135 RESID 16 (K): -1.753 -0.065 ----- -4.124 -2.710 -0.581 RESID 17 (S): 2.062 -0.178 ----- -0.677 -3.259 0.058 RESID 18 (F): 1.289 -0.406 ----- -0.393 -2.966 0.868 RESID 19 (C): -0.649 -0.164 ----- -3.165 10.213 0.448 RESID 20 (K): -1.453 -0.019 ----- -2.089 -2.777 0.198 RESID 21 (D): -0.684 -0.121 ----- -2.100 -3.582 -0.174 RESID 22 (S): 0.308 -0.007 ----- -2.235 -0.122 0.033 RESID 23 (G): -0.223 ----- ----- -3.385 ----- 0.591 RESID 24 (R): 0.360 -0.164 ----- -4.269 ----- -0.251 RESID 25 (N): -2.790 -0.066 ----- -2.635 -3.072 0.209 RESID 26 (G): 0.884 ----- ----- -2.325 ----- -0.388 RESID 27 (V): -1.159 -0.015 ----- -2.455 -2.506 -0.195 RESID 28 (K): 0.459 -0.070 ----- -1.982 -2.182 -0.699 RESID 29 (L): 1.001 -0.189 ----- -1.415 -3.213 0.293 RESID 30 (R): -0.174 -0.453 ----- -0.950 -1.943 0.293 RESID 31 (A): -5.933 -0.137 ----- -3.122 -3.067 -0.324 RESID 32 (N): 0.329 0.102 ----- -2.713 -1.270 -0.654 RESID 33 (C): 3.367 0.394 ----- -6.800 8.823 -0.112 RESID 34 (K): -1.503 -0.485 ----- -0.464 -1.113 0.819 RESID 35 (K): -1.374 -0.085 ----- -2.612 -2.515 -0.964 RESID 36 (T): 10.453 -0.349 ----- 0.286 -3.703 1.858 RESID 37 (C): -3.805 0.407 ----- -6.715 3.386 0.901 RESID 38 (G): 1.870 ----- ----- -0.805 ----- 0.133 RESID 39 (L): -0.139 -0.249 ----- -2.342 -4.677 0.645 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 38 Average Difference: 0.003 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 42 Average Difference: 0.013 +/- 0.239 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: 3.209 ppm Count: 36 Average Difference: 2.680 +/- 1.789 ppm DATA CS_STAT_INFO CB RMS: 4.153 ppm Count: 33 Average Difference: 1.067 +/- 4.076 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 38 Average Difference: -0.093 +/- 0.557 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.571 123.571 124.426 -0.855 RESID 2 (A): HA 4.281 4.281 4.390 -0.109 RESID 2 (A): CA 49.802 49.802 51.755 -1.953 RESID 2 (A): CB 16.473 16.473 19.823 -3.350 RESID 2 (A): H 8.594 8.594 8.292 0.302 RESID 3 (C): N 121.201 121.201 118.302 2.899 RESID 3 (C): HA 4.736 4.736 4.679 0.057 RESID 3 (C): CB 35.601 35.601 27.409 8.192 RESID 3 (C): H 8.550 8.550 8.412 0.138 RESID 4 (S): N 120.366 120.366 117.417 2.949 RESID 4 (S): HA 4.559 4.559 4.522 0.037 RESID 4 (S): CA 54.669 54.669 57.747 -3.078 RESID 4 (S): CB 63.077 63.077 65.214 -2.137 RESID 4 (S): H 8.126 8.126 8.211 -0.085 RESID 5 (D): N 122.090 122.090 120.617 1.473 RESID 5 (D): HA 4.932 4.932 4.856 0.076 RESID 5 (D): CA 51.830 51.830 53.788 -1.958 RESID 5 (D): CB 38.835 38.835 41.577 -2.742 RESID 5 (D): H 8.707 8.707 8.471 0.236 RESID 6 (R): N 125.097 125.097 122.137 2.960 RESID 6 (R): HA 4.244 4.244 4.579 -0.335 RESID 6 (R): CA 53.825 53.825 55.452 -1.627 RESID 6 (R): CB 29.208 29.208 30.418 -1.210 RESID 6 (R): H 8.480 8.480 8.668 -0.188 RESID 7 (A): N 121.251 121.251 124.294 -3.043 RESID 7 (A): HA 4.254 4.254 4.098 0.156 RESID 7 (A): CA 49.514 49.514 52.175 -2.661 RESID 7 (A): CB 16.497 16.497 19.570 -3.073 RESID 7 (A): H 8.014 8.014 7.777 0.237 RESID 8 (H): N 118.806 118.806 117.118 1.688 RESID 8 (H): HA 4.712 4.712 4.187 0.525 RESID 8 (H): CB 26.767 26.767 29.939 -3.172 RESID 8 (H): H 8.458 8.458 8.656 -0.198 RESID 9 (G): N 108.940 108.940 106.450 2.490 RESID 9 (G): CA 43.767 43.767 45.442 -1.675 RESID 9 (G): H 8.616 8.616 8.447 0.169 RESID 10 (H): N 119.951 119.951 119.788 0.163 RESID 10 (H): HA 4.892 4.892 4.443 0.449 RESID 10 (H): CA 49.703 49.703 57.508 -7.805 RESID 10 (H): CB 25.474 25.474 29.201 -3.727 RESID 10 (H): H 8.997 8.997 8.261 0.736 RESID 11 (I): N 120.819 120.819 119.775 1.044 RESID 11 (I): HA 3.823 3.823 3.892 -0.069 RESID 11 (I): CA 61.927 61.927 64.857 -2.930 RESID 11 (I): CB 35.377 35.377 37.333 -1.956 RESID 11 (I): H 7.404 7.404 7.797 -0.393 RESID 12 (C): N 117.375 117.375 117.803 -0.428 RESID 12 (C): HA 4.340 4.340 4.204 0.136 RESID 12 (C): CA 55.303 55.303 61.286 -5.983 RESID 12 (C): CB 35.004 35.004 26.058 8.947 RESID 12 (C): H 8.477 8.477 8.199 0.278 RESID 13 (E): N 117.538 117.538 118.871 -1.333 RESID 13 (E): HA 3.913 3.913 4.137 -0.224 RESID 13 (E): CA 56.686 56.686 59.138 -2.452 RESID 13 (E): CB 25.207 25.207 29.279 -4.072 RESID 13 (E): H 8.220 8.220 7.806 0.414 RESID 14 (S): N 113.986 113.986 115.933 -1.947 RESID 14 (S): HA 4.168 4.168 4.075 0.093 RESID 14 (S): CA 58.728 58.728 60.971 -2.243 RESID 14 (S): CB 60.340 60.340 63.298 -2.958 RESID 14 (S): H 7.932 7.932 8.261 -0.329 RESID 15 (F): N 117.940 117.940 115.982 1.958 RESID 15 (F): HA 4.930 4.930 5.092 -0.162 RESID 15 (F): CA 54.651 54.651 56.548 -1.897 RESID 15 (F): CB 37.133 37.133 38.752 -1.619 RESID 15 (F): H 7.734 7.734 7.673 0.061 RESID 16 (K): N 120.428 120.428 122.143 -1.715 RESID 16 (K): HA 4.259 4.259 4.363 -0.104 RESID 16 (K): CA 54.889 54.889 59.197 -4.308 RESID 16 (K): CB 29.491 29.491 32.182 -2.691 RESID 16 (K): H 7.117 7.117 7.731 -0.614 RESID 17 (S): N 116.771 116.771 115.550 1.221 RESID 17 (S): HA 4.147 4.147 4.326 -0.179 RESID 17 (S): CA 58.609 58.609 59.916 -1.307 RESID 17 (S): CB 59.470 59.470 62.954 -3.484 RESID 17 (S): H 8.678 8.678 8.659 0.019 RESID 18 (F): N 119.572 119.572 118.597 0.975 RESID 18 (F): HA 4.695 4.695 5.080 -0.385 RESID 18 (F): CA 56.625 56.625 57.070 -0.445 RESID 18 (F): CB 35.901 35.901 38.438 -2.537 RESID 18 (F): H 8.507 8.507 7.721 0.786 RESID 19 (C): N 117.535 117.535 117.558 -0.023 RESID 19 (C): HA 4.172 4.172 4.378 -0.206 RESID 19 (C): CA 57.371 57.371 60.213 -2.842 RESID 19 (C): CB 36.687 36.687 26.578 10.109 RESID 19 (C): H 7.894 7.894 7.435 0.459 RESID 20 (K): N 115.591 115.591 117.167 -1.576 RESID 20 (K): HA 4.458 4.458 4.448 0.010 RESID 20 (K): CA 52.867 52.867 55.334 -2.467 RESID 20 (K): CB 29.268 29.268 31.931 -2.663 RESID 20 (K): H 8.115 8.115 7.913 0.202 RESID 21 (D): N 121.881 121.881 122.448 -0.567 RESID 21 (D): HA 4.559 4.559 4.782 -0.223 RESID 21 (D): CA 52.081 52.081 54.740 -2.659 RESID 21 (D): CB 38.455 38.455 41.910 -3.455 RESID 21 (D): H 7.596 7.596 7.621 -0.025 RESID 22 (S): N 120.435 120.435 118.947 1.488 RESID 22 (S): HA 4.455 4.455 4.427 0.028 RESID 22 (S): CA 56.233 56.233 59.199 -2.966 RESID 22 (S): CB 61.213 61.213 63.494 -2.281 RESID 22 (S): H 8.792 8.792 8.674 0.118 RESID 23 (G): N 110.742 110.742 108.503 2.239 RESID 23 (G): CA 41.701 41.701 43.814 -2.113 RESID 23 (G): H 8.466 8.466 7.553 0.913 RESID 24 (R): N 119.286 119.286 119.606 -0.320 RESID 24 (R): HA 3.889 3.889 3.892 -0.003 RESID 24 (R): CA 54.760 54.760 59.398 -4.638 RESID 24 (R): H 8.493 8.493 8.669 -0.176 RESID 25 (N): N 117.272 117.272 117.974 -0.702 RESID 25 (N): HA 4.343 4.343 4.404 -0.061 RESID 25 (N): CA 53.132 53.132 56.189 -3.057 RESID 25 (N): CB 34.603 34.603 37.623 -3.020 RESID 25 (N): H 8.788 8.788 8.643 0.145 RESID 26 (G): N 109.133 109.133 108.447 0.686 RESID 26 (G): CA 44.495 44.495 46.941 -2.446 RESID 26 (G): H 7.876 7.876 7.704 0.172 RESID 27 (V): N 121.229 121.229 121.972 -0.743 RESID 27 (V): HA 3.452 3.452 3.572 -0.120 RESID 27 (V): CA 63.822 63.822 66.303 -2.481 RESID 27 (V): CB 29.230 29.230 31.133 -1.903 RESID 27 (V): H 7.706 7.706 7.658 0.048 RESID 28 (K): N 118.992 118.992 118.728 0.264 RESID 28 (K): HA 3.996 3.996 4.080 -0.084 RESID 28 (K): CA 56.538 56.538 58.486 -1.948 RESID 28 (K): CB 29.581 29.581 31.759 -2.178 RESID 28 (K): H 7.570 7.570 8.064 -0.494 RESID 29 (L): N 121.987 121.987 121.055 0.932 RESID 29 (L): HA 3.895 3.895 4.062 -0.167 RESID 29 (L): CA 56.570 56.570 57.965 -1.395 RESID 29 (L): CB 38.736 38.736 41.913 -3.178 RESID 29 (L): H 7.988 7.988 7.696 0.292 RESID 30 (R): N 116.858 116.858 116.968 -0.110 RESID 30 (R): HA 3.637 3.637 4.106 -0.469 RESID 30 (R): CA 57.969 57.969 58.903 -0.934 RESID 30 (R): CB 28.012 28.012 29.964 -1.952 RESID 30 (R): H 8.489 8.489 8.148 0.341 RESID 31 (A): N 116.693 116.693 122.636 -5.943 RESID 31 (A): HA 4.193 4.193 4.299 -0.106 RESID 31 (A): CA 51.444 51.444 54.576 -3.132 RESID 31 (A): CB 16.069 16.069 18.885 -2.816 RESID 31 (A): H 7.249 7.249 7.626 -0.377 RESID 32 (N): N 115.164 115.164 115.556 -0.392 RESID 32 (N): HA 4.839 4.839 4.699 0.140 RESID 32 (N): CA 52.348 52.348 55.233 -2.885 RESID 32 (N): CB 38.116 38.116 39.252 -1.136 RESID 32 (N): H 7.780 7.780 8.549 -0.769 RESID 33 (C): N 121.327 121.327 117.694 3.633 RESID 33 (C): HA 5.463 5.463 4.765 0.698 RESID 33 (C): CA 50.424 50.424 57.400 -6.976 RESID 33 (C): CB 35.893 35.893 26.713 9.180 RESID 33 (C): H 8.194 8.194 8.260 -0.066 RESID 34 (K): N 121.201 121.201 122.462 -1.261 RESID 34 (K): HA 3.694 3.694 4.205 -0.511 RESID 34 (K): CA 59.162 59.162 59.461 -0.299 RESID 34 (K): CB 31.024 31.024 32.114 -1.090 RESID 34 (K): H 8.935 8.935 8.224 0.711 RESID 35 (K): N 116.997 116.997 119.270 -2.273 RESID 35 (K): HA 4.103 4.103 4.281 -0.178 RESID 35 (K): CA 56.315 56.315 59.018 -2.703 RESID 35 (K): CB 30.038 30.038 32.303 -2.264 RESID 35 (K): H 7.471 7.471 7.804 -0.333 RESID 36 (T): N 125.069 125.069 117.706 7.363 RESID 36 (T): HA 3.786 3.786 4.092 -0.306 RESID 36 (T): CA 65.454 65.454 65.419 0.035 RESID 36 (T): CB 65.017 65.017 68.469 -3.451 RESID 36 (T): H 10.727 10.727 8.052 2.675 RESID 37 (C): N 113.289 113.289 117.779 -4.490 RESID 37 (C): HA 4.956 4.956 4.527 0.429 RESID 37 (C): CA 52.837 52.837 59.058 -6.221 RESID 37 (C): CB 32.133 32.133 26.593 5.540 RESID 37 (C): H 8.615 8.615 7.805 0.810 RESID 38 (G): N 110.197 110.197 109.997 0.200 RESID 38 (G): CA 44.374 44.374 46.234 -1.860 RESID 38 (G): H 8.025 8.025 8.239 -0.214 RESID 39 (L): N 119.421 119.421 118.918 0.503 RESID 39 (L): HA 4.432 4.432 4.481 -0.049 RESID 39 (L): CA 52.036 52.036 54.914 -2.878 RESID 39 (L): CB 39.035 39.035 42.940 -3.905 RESID 39 (L): H 8.603 8.603 7.851 0.752 N HA C CA CB H RESID 3 (C): 2.899 0.057 ----- ----- 8.192 0.138 RESID 4 (S): 2.949 0.037 ----- -3.078 -2.137 -0.085 RESID 5 (D): 1.473 0.076 ----- -1.958 -2.742 0.236 RESID 6 (R): 2.960 -0.335 ----- -1.627 -1.210 -0.188 RESID 7 (A): -3.043 0.156 ----- -2.661 -3.073 0.237 RESID 8 (H): 1.688 0.525 ----- ----- -3.172 -0.198 RESID 9 (G): 2.490 ----- ----- -1.675 ----- 0.169 RESID 10 (H): 0.163 0.449 ----- -7.805 -3.727 0.736 RESID 11 (I): 1.044 -0.069 ----- -2.930 -1.956 -0.393 RESID 12 (C): -0.428 0.136 ----- -5.983 8.947 0.278 RESID 13 (E): -1.333 -0.224 ----- -2.452 -4.072 0.414 RESID 14 (S): -1.947 0.093 ----- -2.243 -2.958 -0.329 RESID 15 (F): 1.958 -0.162 ----- -1.897 -1.619 0.061 RESID 16 (K): -1.715 -0.104 ----- -4.308 -2.691 -0.614 RESID 17 (S): 1.221 -0.179 ----- -1.307 -3.484 0.019 RESID 18 (F): 0.975 -0.385 ----- -0.445 -2.537 0.786 RESID 19 (C): -0.023 -0.206 ----- -2.842 10.109 0.459 RESID 20 (K): -1.576 0.010 ----- -2.467 -2.663 0.202 RESID 21 (D): -0.567 -0.223 ----- -2.659 -3.455 -0.025 RESID 22 (S): 1.488 0.028 ----- -2.966 -2.281 0.118 RESID 23 (G): 2.239 ----- ----- -2.113 ----- 0.913 RESID 24 (R): -0.320 -0.003 ----- -4.638 ----- -0.176 RESID 25 (N): -0.702 -0.061 ----- -3.057 -3.020 0.145 RESID 26 (G): 0.686 ----- ----- -2.446 ----- 0.172 RESID 27 (V): -0.743 -0.120 ----- -2.481 -1.903 0.048 RESID 28 (K): 0.264 -0.084 ----- -1.948 -2.178 -0.494 RESID 29 (L): 0.932 -0.167 ----- -1.395 -3.178 0.292 RESID 30 (R): -0.110 -0.469 ----- -0.934 -1.952 0.341 RESID 31 (A): -5.943 -0.106 ----- -3.132 -2.816 -0.377 RESID 32 (N): -0.392 0.140 ----- -2.885 -1.136 -0.769 RESID 33 (C): 3.633 0.698 ----- -6.976 9.180 -0.066 RESID 34 (K): -1.261 -0.511 ----- -0.299 -1.090 0.711 RESID 35 (K): -2.273 -0.178 ----- -2.703 -2.264 -0.333 RESID 36 (T): 7.363 -0.306 ----- 0.035 -3.451 2.675 RESID 37 (C): -4.490 0.429 ----- -6.221 5.540 0.810 RESID 38 (G): 0.200 ----- ----- -1.860 ----- -0.214 RESID 39 (L): 0.503 -0.049 ----- -2.878 -3.905 0.752 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 38 Average Difference: -0.248 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 42 Average Difference: 0.005 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.244 ppm Count: 36 Average Difference: 2.755 +/- 1.736 ppm DATA CS_STAT_INFO CB RMS: 4.187 ppm Count: 33 Average Difference: 0.971 +/- 4.135 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 38 Average Difference: -0.178 +/- 0.583 ppm