For BMRB entry 25181: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 122.772 -1.534 RESID 2 (L): CA 55.740 55.740 54.723 1.017 RESID 2 (L): H 8.866 8.866 8.255 0.611 RESID 3 (E): N 119.669 119.669 120.246 -0.577 RESID 3 (E): CA 56.800 56.800 55.041 1.759 RESID 3 (E): H 8.812 8.812 8.269 0.543 RESID 4 (N): N 117.251 117.251 119.461 -2.210 RESID 4 (N): CA 53.610 53.610 55.731 -2.122 RESID 4 (N): H 8.318 8.318 8.588 -0.270 RESID 5 (L): N 120.686 120.686 117.839 2.847 RESID 5 (L): CA 55.880 55.880 57.381 -1.501 RESID 5 (L): H 8.104 8.104 8.563 -0.459 RESID 6 (V): N 118.674 118.674 118.523 0.151 RESID 6 (V): CA 63.560 63.560 65.673 -2.113 RESID 6 (V): H 7.955 7.955 7.016 0.939 RESID 7 (V): N 120.217 120.217 120.017 0.200 RESID 7 (V): CA 63.330 63.330 64.866 -1.536 RESID 7 (V): H 7.929 7.929 7.383 0.546 RESID 8 (L): N 121.924 121.924 121.501 0.423 RESID 8 (L): CA 55.510 55.510 58.195 -2.685 RESID 8 (L): H 8.060 8.060 8.928 -0.868 RESID 9 (N): N 118.024 118.024 116.812 1.212 RESID 9 (N): CA 53.560 53.560 56.663 -3.103 RESID 9 (N): H 8.256 8.256 7.882 0.374 RESID 10 (A): N 123.164 123.164 122.723 0.441 RESID 10 (A): CA 53.330 53.330 54.751 -1.421 RESID 10 (A): H 8.372 8.372 7.397 0.975 RESID 11 (A): N 119.814 119.814 122.543 -2.729 RESID 11 (A): CA 53.420 53.420 55.468 -2.048 RESID 11 (A): H 8.272 8.272 8.752 -0.480 RESID 12 (S): N 113.158 113.158 113.717 -0.559 RESID 12 (S): CA 60.400 60.400 61.057 -0.657 RESID 12 (S): H 8.090 8.090 7.801 0.289 RESID 13 (V): N 119.626 119.626 122.375 -2.749 RESID 13 (V): CA 63.380 63.380 64.792 -1.412 RESID 13 (V): H 7.946 7.946 7.425 0.521 RESID 14 (A): N 123.520 123.520 119.731 3.789 RESID 14 (A): CA 53.150 53.150 54.416 -1.266 RESID 14 (A): H 8.189 8.189 8.424 -0.235 RESID 15 (G): N 106.080 106.080 104.499 1.581 RESID 15 (G): CA 45.230 45.230 45.386 -0.156 RESID 15 (G): H 8.290 8.290 8.212 0.078 RESID 16 (A): N 123.019 123.019 125.150 -2.131 RESID 16 (A): CA 53.280 53.280 55.327 -2.047 RESID 16 (A): H 8.343 8.343 8.693 -0.350 RESID 17 (H): N 115.511 115.511 116.085 -0.574 RESID 17 (H): CA 57.080 57.080 58.969 -1.889 RESID 17 (H): H 8.626 8.626 8.945 -0.319 RESID 18 (G): N 109.241 109.241 107.903 1.338 RESID 18 (G): CA 46.480 46.480 46.584 -0.104 RESID 18 (G): H 8.542 8.542 7.996 0.546 RESID 19 (I): N 120.602 120.602 118.240 2.362 RESID 19 (I): CA 63.560 63.560 63.950 -0.390 RESID 19 (I): H 8.379 8.379 7.934 0.445 RESID 20 (L): N 120.271 120.271 119.732 0.539 RESID 20 (L): CA 58.100 58.100 57.403 0.697 RESID 20 (L): H 8.447 8.447 8.079 0.368 RESID 21 (S): N 114.238 114.238 116.069 -1.831 RESID 21 (S): CA 62.360 62.360 61.689 0.671 RESID 21 (S): H 8.288 8.288 7.860 0.428 RESID 22 (F): N 120.907 120.907 121.055 -0.148 RESID 22 (F): CA 61.670 61.670 59.368 2.302 RESID 22 (F): H 8.199 8.199 7.792 0.407 RESID 23 (L): N 118.536 118.536 122.198 -3.662 RESID 23 (L): CA 57.960 57.960 58.420 -0.460 RESID 23 (L): H 8.613 8.613 7.940 0.673 RESID 24 (V): N 120.897 120.897 116.692 4.205 RESID 24 (V): CA 66.990 66.990 66.736 0.255 RESID 24 (V): H 8.651 8.651 7.500 1.151 RESID 25 (F): N 119.495 119.495 120.970 -1.475 RESID 25 (F): CA 61.620 61.620 60.815 0.805 RESID 25 (F): H 8.372 8.372 7.893 0.479 RESID 26 (F): N 117.500 117.500 120.555 -3.055 RESID 26 (F): CA 61.480 61.480 62.354 -0.874 RESID 26 (F): H 8.990 8.990 9.306 -0.316 RESID 27 (S): N 114.828 114.828 115.498 -0.670 RESID 27 (S): CA 62.680 62.680 62.370 0.310 RESID 27 (S): H 8.332 8.332 8.149 0.183 RESID 28 (A): N 123.714 123.714 122.429 1.285 RESID 28 (A): CA 54.860 54.860 54.211 0.649 RESID 28 (A): H 8.370 8.370 7.552 0.818 RESID 29 (A): N 119.273 119.273 121.517 -2.244 RESID 29 (A): CA 54.530 54.530 54.451 0.079 RESID 29 (A): H 8.309 8.309 7.294 1.015 RESID 30 (W): N 118.586 118.586 119.449 -0.863 RESID 30 (W): CA 60.280 60.280 61.313 -1.034 RESID 30 (W): H 8.493 8.493 8.511 -0.018 RESID 31 (Y): N 119.618 119.618 119.453 0.165 RESID 31 (Y): CA 61.110 61.110 60.655 0.455 RESID 31 (Y): H 8.448 8.448 7.603 0.845 RESID 32 (I): N 117.717 117.717 118.617 -0.900 RESID 32 (I): CA 64.120 64.120 63.439 0.681 RESID 32 (I): H 8.398 8.398 7.379 1.019 RESID 33 (K): N 119.439 119.439 119.267 0.172 RESID 33 (K): CA 58.290 58.290 57.384 0.906 RESID 33 (K): H 8.170 8.170 7.588 0.582 RESID 34 (G): N 105.462 105.462 106.727 -1.265 RESID 34 (G): CA 45.460 45.460 45.122 0.338 RESID 34 (G): H 7.886 7.886 7.888 -0.002 RESID 35 (R): N 118.092 118.092 115.883 2.209 RESID 35 (R): CA 55.460 55.460 55.489 -0.029 RESID 35 (R): H 7.702 7.702 8.012 -0.310 RESID 36 (L): N 119.012 119.012 123.205 -4.193 RESID 36 (L): CA 54.400 54.400 55.199 -0.798 RESID 36 (L): H 7.676 7.676 8.193 -0.517 RESID 37 (A): N 124.067 124.067 123.090 0.977 RESID 37 (A): CA 50.140 50.140 51.412 -1.272 RESID 37 (A): H 8.133 8.133 8.303 -0.170 RESID 39 (G): N 108.143 108.143 110.592 -2.449 RESID 39 (G): CA 45.230 45.230 45.195 0.035 RESID 39 (G): H 8.582 8.582 8.603 -0.021 RESID 40 (A): N 123.368 123.368 126.484 -3.116 RESID 40 (A): CA 52.500 52.500 53.533 -1.033 RESID 40 (A): H 8.007 8.007 8.216 -0.209 RESID 41 (A): N 121.434 121.434 120.737 0.697 RESID 41 (A): CA 53.190 53.190 54.150 -0.960 RESID 41 (A): H 8.330 8.330 8.344 -0.014 RESID 42 (Y): N 116.666 116.666 117.670 -1.004 RESID 42 (Y): CA 58.380 58.380 60.853 -2.473 RESID 42 (Y): H 7.939 7.939 8.067 -0.128 RESID 43 (A): N 122.521 122.521 123.584 -1.063 RESID 43 (A): CA 53.150 53.150 54.832 -1.682 RESID 43 (A): H 8.029 8.029 7.981 0.048 RESID 44 (F): N 116.483 116.483 117.964 -1.481 RESID 44 (F): CA 58.790 58.790 60.919 -2.129 RESID 44 (F): H 8.071 8.071 8.744 -0.673 RESID 45 (Y): N 117.436 117.436 118.280 -0.844 RESID 45 (Y): CA 59.070 59.070 60.164 -1.094 RESID 45 (Y): H 7.986 7.986 7.557 0.429 RESID 46 (G): N 105.143 105.143 106.755 -1.612 RESID 46 (G): CA 45.460 45.460 46.726 -1.266 RESID 46 (G): H 8.072 8.072 8.327 -0.255 RESID 47 (V): N 114.672 114.672 112.298 2.374 RESID 47 (V): CA 62.820 62.820 60.442 2.378 RESID 47 (V): H 7.914 7.914 7.897 0.017 RESID 48 (W): N 120.754 120.754 124.773 -4.019 RESID 48 (W): CA 61.900 61.900 61.995 -0.095 RESID 48 (W): H 8.047 8.047 7.792 0.255 RESID 49 (P): CA 65.830 65.830 64.933 0.897 RESID 50 (L): N 113.896 113.896 119.443 -5.547 RESID 50 (L): CA 57.680 57.680 56.796 0.884 RESID 50 (L): H 7.205 7.205 7.868 -0.663 RESID 51 (L): N 117.594 117.594 119.411 -1.817 RESID 51 (L): CA 57.620 57.620 56.704 0.916 RESID 51 (L): H 8.005 8.005 7.390 0.615 RESID 52 (L): N 116.078 116.078 119.937 -3.859 RESID 52 (L): CA 57.580 57.580 58.125 -0.545 RESID 52 (L): H 7.992 7.992 7.743 0.249 RESID 53 (L): N 117.006 117.006 115.191 1.815 RESID 53 (L): CA 56.750 56.750 56.624 0.126 RESID 53 (L): H 7.719 7.719 7.423 0.296 RESID 54 (L): N 116.037 116.037 121.178 -5.141 RESID 54 (L): CA 57.500 57.500 57.682 -0.182 RESID 54 (L): H 7.957 7.957 7.273 0.684 RESID 55 (L): N 115.858 115.858 118.086 -2.228 RESID 55 (L): CA 56.020 56.020 55.758 0.262 RESID 55 (L): H 7.882 7.882 8.150 -0.268 RESID 56 (A): N 119.026 119.026 120.711 -1.685 RESID 56 (A): CA 51.990 51.990 54.768 -2.778 RESID 56 (A): H 7.828 7.828 7.591 0.237 RESID 57 (L): N 118.319 118.319 112.042 6.277 RESID 57 (L): CA 53.330 53.330 50.660 2.670 RESID 57 (L): H 7.548 7.548 7.398 0.150 RESID 59 (P): CA 63.610 63.610 65.000 -1.390 RESID 60 (R): N 117.573 117.573 118.754 -1.181 RESID 60 (R): CA 56.110 56.110 55.642 0.468 RESID 60 (R): H 8.170 8.170 8.577 -0.407 RESID 61 (A): N 122.434 122.434 120.991 1.443 RESID 61 (A): CA 52.450 52.450 50.839 1.611 RESID 61 (A): H 8.244 8.244 7.830 0.414 RESID 62 (Y): N 116.252 116.252 120.763 -4.511 RESID 62 (Y): CA 56.760 56.760 57.688 -0.928 RESID 62 (Y): H 7.796 7.796 8.497 -0.701 N HA C CA CB H RESID 3 (E): -0.577 ----- ----- 1.759 ----- 0.543 RESID 4 (N): -2.210 ----- ----- -2.122 ----- -0.270 RESID 5 (L): 2.847 ----- ----- -1.501 ----- -0.459 RESID 6 (V): 0.151 ----- ----- -2.113 ----- 0.939 RESID 7 (V): 0.200 ----- ----- -1.536 ----- 0.546 RESID 8 (L): 0.423 ----- ----- -2.685 ----- -0.868 RESID 9 (N): 1.212 ----- ----- -3.103 ----- 0.374 RESID 10 (A): 0.441 ----- ----- -1.421 ----- 0.975 RESID 11 (A): -2.729 ----- ----- -2.048 ----- -0.480 RESID 12 (S): -0.559 ----- ----- -0.657 ----- 0.289 RESID 13 (V): -2.749 ----- ----- -1.412 ----- 0.521 RESID 14 (A): 3.789 ----- ----- -1.266 ----- -0.235 RESID 15 (G): 1.581 ----- ----- -0.156 ----- 0.078 RESID 16 (A): -2.131 ----- ----- -2.047 ----- -0.350 RESID 17 (H): -0.574 ----- ----- -1.889 ----- -0.319 RESID 18 (G): 1.338 ----- ----- -0.104 ----- 0.546 RESID 19 (I): 2.362 ----- ----- -0.390 ----- 0.445 RESID 20 (L): 0.539 ----- ----- 0.697 ----- 0.368 RESID 21 (S): -1.831 ----- ----- 0.671 ----- 0.428 RESID 22 (F): -0.148 ----- ----- 2.302 ----- 0.407 RESID 23 (L): -3.662 ----- ----- -0.460 ----- 0.673 RESID 24 (V): 4.205 ----- ----- 0.255 ----- 1.151 RESID 25 (F): -1.475 ----- ----- 0.805 ----- 0.479 RESID 26 (F): -3.055 ----- ----- -0.874 ----- -0.316 RESID 27 (S): -0.670 ----- ----- 0.310 ----- 0.183 RESID 28 (A): 1.285 ----- ----- 0.649 ----- 0.818 RESID 29 (A): -2.244 ----- ----- 0.079 ----- 1.015 RESID 30 (W): -0.863 ----- ----- -1.034 ----- -0.018 RESID 31 (Y): 0.165 ----- ----- 0.455 ----- 0.845 RESID 32 (I): -0.900 ----- ----- 0.681 ----- 1.019 RESID 33 (K): 0.172 ----- ----- 0.906 ----- 0.582 RESID 34 (G): -1.265 ----- ----- 0.338 ----- -0.002 RESID 35 (R): 2.209 ----- ----- -0.029 ----- -0.310 RESID 36 (L): -4.193 ----- ----- -0.798 ----- -0.517 RESID 37 (A): 0.977 ----- ----- -1.272 ----- -0.170 RESID 39 (G): -2.449 ----- ----- 0.035 ----- -0.021 RESID 40 (A): -3.116 ----- ----- -1.033 ----- -0.209 RESID 41 (A): 0.697 ----- ----- -0.960 ----- -0.014 RESID 42 (Y): -1.004 ----- ----- -2.473 ----- -0.128 RESID 43 (A): -1.063 ----- ----- -1.682 ----- 0.048 RESID 44 (F): -1.481 ----- ----- -2.129 ----- -0.673 RESID 45 (Y): -0.844 ----- ----- -1.094 ----- 0.429 RESID 46 (G): -1.612 ----- ----- -1.266 ----- -0.255 RESID 47 (V): 2.374 ----- ----- 2.378 ----- 0.017 RESID 48 (W): -4.019 ----- ----- -0.095 ----- 0.255 RESID 49 (P): ----- ----- ----- 0.897 ----- ----- RESID 50 (L): -5.547 ----- ----- 0.884 ----- -0.663 RESID 51 (L): -1.817 ----- ----- 0.916 ----- 0.615 RESID 52 (L): -3.859 ----- ----- -0.545 ----- 0.249 RESID 53 (L): 1.815 ----- ----- 0.126 ----- 0.296 RESID 54 (L): -5.141 ----- ----- -0.182 ----- 0.684 RESID 55 (L): -2.228 ----- ----- 0.262 ----- -0.268 RESID 56 (A): -1.685 ----- ----- -2.778 ----- 0.237 RESID 57 (L): 6.277 ----- ----- 2.670 ----- 0.150 RESID 59 (P): ----- ----- ----- -1.390 ----- ----- RESID 60 (R): -1.181 ----- ----- 0.468 ----- -0.407 RESID 61 (A): 1.443 ----- ----- 1.611 ----- 0.414 RESID 62 (Y): -4.511 ----- ----- -0.928 ----- -0.701 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 57 Average Difference: 0.674 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 59 Average Difference: 0.412 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 57 Average Difference: -0.168 +/- 0.496 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 120.838 0.400 RESID 2 (L): CA 55.740 55.740 55.878 -0.138 RESID 2 (L): H 8.866 8.866 8.066 0.800 RESID 3 (E): N 119.669 119.669 118.064 1.605 RESID 3 (E): CA 56.800 56.800 57.993 -1.193 RESID 3 (E): H 8.812 8.812 8.364 0.448 RESID 4 (N): N 117.251 117.251 115.466 1.785 RESID 4 (N): CA 53.610 53.610 54.521 -0.911 RESID 4 (N): H 8.318 8.318 8.376 -0.058 RESID 5 (L): N 120.686 120.686 122.539 -1.853 RESID 5 (L): CA 55.880 55.880 57.624 -1.744 RESID 5 (L): H 8.104 8.104 7.898 0.206 RESID 6 (V): N 118.674 118.674 118.581 0.093 RESID 6 (V): CA 63.560 63.560 65.957 -2.397 RESID 6 (V): H 7.955 7.955 8.137 -0.182 RESID 7 (V): N 120.217 120.217 118.898 1.319 RESID 7 (V): CA 63.330 63.330 65.929 -2.599 RESID 7 (V): H 7.929 7.929 7.606 0.323 RESID 8 (L): N 121.924 121.924 119.758 2.166 RESID 8 (L): CA 55.510 55.510 58.045 -2.535 RESID 8 (L): H 8.060 8.060 8.298 -0.238 RESID 9 (N): N 118.024 118.024 115.768 2.256 RESID 9 (N): CA 53.560 53.560 55.923 -2.363 RESID 9 (N): H 8.256 8.256 7.618 0.638 RESID 10 (A): N 123.164 123.164 122.615 0.549 RESID 10 (A): CA 53.330 53.330 54.654 -1.324 RESID 10 (A): H 8.372 8.372 8.429 -0.057 RESID 11 (A): N 119.814 119.814 120.771 -0.957 RESID 11 (A): CA 53.420 53.420 54.767 -1.347 RESID 11 (A): H 8.272 8.272 8.054 0.218 RESID 12 (S): N 113.158 113.158 113.947 -0.789 RESID 12 (S): CA 60.400 60.400 61.390 -0.990 RESID 12 (S): H 8.090 8.090 7.683 0.407 RESID 13 (V): N 119.626 119.626 119.043 0.583 RESID 13 (V): CA 63.380 63.380 63.132 0.248 RESID 13 (V): H 7.946 7.946 8.049 -0.103 RESID 14 (A): N 123.520 123.520 120.742 2.778 RESID 14 (A): CA 53.150 53.150 54.001 -0.851 RESID 14 (A): H 8.189 8.189 7.632 0.557 RESID 15 (G): N 106.080 106.080 104.345 1.735 RESID 15 (G): CA 45.230 45.230 45.286 -0.056 RESID 15 (G): H 8.290 8.290 7.869 0.421 RESID 16 (A): N 123.019 123.019 125.674 -2.655 RESID 16 (A): CA 53.280 53.280 54.273 -0.993 RESID 16 (A): H 8.343 8.343 8.544 -0.201 RESID 17 (H): N 115.511 115.511 115.104 0.407 RESID 17 (H): CA 57.080 57.080 56.039 1.041 RESID 17 (H): H 8.626 8.626 7.880 0.746 RESID 18 (G): N 109.241 109.241 109.252 -0.011 RESID 18 (G): CA 46.480 46.480 46.678 -0.198 RESID 18 (G): H 8.542 8.542 7.527 1.015 RESID 19 (I): N 120.602 120.602 121.049 -0.447 RESID 19 (I): CA 63.560 63.560 63.832 -0.272 RESID 19 (I): H 8.379 8.379 7.251 1.128 RESID 20 (L): N 120.271 120.271 119.117 1.154 RESID 20 (L): CA 58.100 58.100 56.621 1.479 RESID 20 (L): H 8.447 8.447 7.950 0.497 RESID 21 (S): N 114.238 114.238 116.263 -2.025 RESID 21 (S): CA 62.360 62.360 61.702 0.658 RESID 21 (S): H 8.288 8.288 7.923 0.365 RESID 22 (F): N 120.907 120.907 120.541 0.366 RESID 22 (F): CA 61.670 61.670 60.839 0.831 RESID 22 (F): H 8.199 8.199 7.224 0.975 RESID 23 (L): N 118.536 118.536 120.326 -1.790 RESID 23 (L): CA 57.960 57.960 57.961 -0.001 RESID 23 (L): H 8.613 8.613 7.503 1.110 RESID 24 (V): N 120.897 120.897 118.319 2.578 RESID 24 (V): CA 66.990 66.990 65.329 1.661 RESID 24 (V): H 8.651 8.651 7.729 0.922 RESID 25 (F): N 119.495 119.495 121.420 -1.925 RESID 25 (F): CA 61.620 61.620 61.632 -0.012 RESID 25 (F): H 8.372 8.372 8.149 0.223 RESID 26 (F): N 117.500 117.500 119.305 -1.805 RESID 26 (F): CA 61.480 61.480 62.956 -1.476 RESID 26 (F): H 8.990 8.990 8.167 0.823 RESID 27 (S): N 114.828 114.828 114.663 0.165 RESID 27 (S): CA 62.680 62.680 62.250 0.430 RESID 27 (S): H 8.332 8.332 8.574 -0.242 RESID 28 (A): N 123.714 123.714 122.509 1.205 RESID 28 (A): CA 54.860 54.860 53.939 0.921 RESID 28 (A): H 8.370 8.370 7.488 0.882 RESID 29 (A): N 119.273 119.273 122.637 -3.364 RESID 29 (A): CA 54.530 54.530 54.588 -0.058 RESID 29 (A): H 8.309 8.309 7.932 0.377 RESID 30 (W): N 118.586 118.586 118.021 0.565 RESID 30 (W): CA 60.280 60.280 60.546 -0.266 RESID 30 (W): H 8.493 8.493 8.172 0.321 RESID 31 (Y): N 119.618 119.618 118.657 0.961 RESID 31 (Y): CA 61.110 61.110 61.586 -0.475 RESID 31 (Y): H 8.448 8.448 8.307 0.141 RESID 32 (I): N 117.717 117.717 118.237 -0.520 RESID 32 (I): CA 64.120 64.120 64.051 0.069 RESID 32 (I): H 8.398 8.398 7.459 0.939 RESID 33 (K): N 119.439 119.439 119.091 0.348 RESID 33 (K): CA 58.290 58.290 58.306 -0.016 RESID 33 (K): H 8.170 8.170 8.014 0.156 RESID 34 (G): N 105.462 105.462 107.803 -2.341 RESID 34 (G): CA 45.460 45.460 46.146 -0.686 RESID 34 (G): H 7.886 7.886 8.423 -0.537 RESID 35 (R): N 118.092 118.092 118.970 -0.878 RESID 35 (R): CA 55.460 55.460 56.329 -0.869 RESID 35 (R): H 7.702 7.702 8.161 -0.459 RESID 36 (L): N 119.012 119.012 119.452 -0.440 RESID 36 (L): CA 54.400 54.400 54.190 0.210 RESID 36 (L): H 7.676 7.676 7.469 0.207 RESID 37 (A): N 124.067 124.067 130.013 -5.946 RESID 37 (A): CA 50.140 50.140 50.937 -0.797 RESID 37 (A): H 8.133 8.133 8.359 -0.226 RESID 39 (G): N 108.143 108.143 108.019 0.124 RESID 39 (G): CA 45.230 45.230 46.622 -1.392 RESID 39 (G): H 8.582 8.582 8.367 0.215 RESID 40 (A): N 123.368 123.368 127.158 -3.790 RESID 40 (A): CA 52.500 52.500 53.999 -1.499 RESID 40 (A): H 8.007 8.007 8.289 -0.282 RESID 41 (A): N 121.434 121.434 119.698 1.736 RESID 41 (A): CA 53.190 53.190 53.548 -0.358 RESID 41 (A): H 8.330 8.330 7.712 0.618 RESID 42 (Y): N 116.666 116.666 119.264 -2.598 RESID 42 (Y): CA 58.380 58.380 61.378 -2.998 RESID 42 (Y): H 7.939 7.939 7.629 0.310 RESID 43 (A): N 122.521 122.521 121.126 1.395 RESID 43 (A): CA 53.150 53.150 54.134 -0.984 RESID 43 (A): H 8.029 8.029 8.195 -0.166 RESID 44 (F): N 116.483 116.483 119.582 -3.099 RESID 44 (F): CA 58.790 58.790 61.161 -2.371 RESID 44 (F): H 8.071 8.071 7.971 0.100 RESID 45 (Y): N 117.436 117.436 119.332 -1.896 RESID 45 (Y): CA 59.070 59.070 60.474 -1.404 RESID 45 (Y): H 7.986 7.986 8.504 -0.518 RESID 46 (G): N 105.143 105.143 104.042 1.101 RESID 46 (G): CA 45.460 45.460 45.841 -0.381 RESID 46 (G): H 8.072 8.072 8.216 -0.144 RESID 47 (V): N 114.672 114.672 115.097 -0.425 RESID 47 (V): CA 62.820 62.820 59.378 3.442 RESID 47 (V): H 7.914 7.914 7.490 0.424 RESID 48 (W): N 120.754 120.754 125.426 -4.672 RESID 48 (W): CA 61.900 61.900 62.774 -0.874 RESID 48 (W): H 8.047 8.047 7.927 0.120 RESID 49 (P): CA 65.830 65.830 65.029 0.801 RESID 50 (L): N 113.896 113.896 117.525 -3.629 RESID 50 (L): CA 57.680 57.680 55.511 2.169 RESID 50 (L): H 7.205 7.205 7.264 -0.059 RESID 51 (L): N 117.594 117.594 121.722 -4.128 RESID 51 (L): CA 57.620 57.620 57.498 0.121 RESID 51 (L): H 8.005 8.005 8.177 -0.172 RESID 52 (L): N 116.078 116.078 119.815 -3.737 RESID 52 (L): CA 57.580 57.580 56.185 1.395 RESID 52 (L): H 7.992 7.992 7.778 0.214 RESID 53 (L): N 117.006 117.006 120.671 -3.665 RESID 53 (L): CA 56.750 56.750 58.392 -1.642 RESID 53 (L): H 7.719 7.719 7.906 -0.187 RESID 54 (L): N 116.037 116.037 112.570 3.467 RESID 54 (L): CA 57.500 57.500 56.861 0.639 RESID 54 (L): H 7.957 7.957 7.499 0.458 RESID 55 (L): N 115.858 115.858 116.975 -1.117 RESID 55 (L): CA 56.020 56.020 55.253 0.767 RESID 55 (L): H 7.882 7.882 7.363 0.519 RESID 56 (A): N 119.026 119.026 119.603 -0.577 RESID 56 (A): CA 51.990 51.990 53.877 -1.887 RESID 56 (A): H 7.828 7.828 8.387 -0.559 RESID 57 (L): N 118.319 118.319 119.760 -1.441 RESID 57 (L): CA 53.330 53.330 51.082 2.248 RESID 57 (L): H 7.548 7.548 7.395 0.153 RESID 59 (P): CA 63.610 63.610 65.049 -1.438 RESID 60 (R): N 117.573 117.573 120.349 -2.776 RESID 60 (R): CA 56.110 56.110 56.713 -0.603 RESID 60 (R): H 8.170 8.170 8.323 -0.153 RESID 61 (A): N 122.434 122.434 119.455 2.979 RESID 61 (A): CA 52.450 52.450 51.874 0.576 RESID 61 (A): H 8.244 8.244 8.163 0.081 RESID 62 (Y): N 116.252 116.252 113.083 3.169 RESID 62 (Y): CA 56.760 56.760 56.634 0.126 RESID 62 (Y): H 7.796 7.796 7.708 0.088 N HA C CA CB H RESID 3 (E): 1.605 ----- ----- -1.193 ----- 0.448 RESID 4 (N): 1.785 ----- ----- -0.911 ----- -0.058 RESID 5 (L): -1.853 ----- ----- -1.744 ----- 0.206 RESID 6 (V): 0.093 ----- ----- -2.397 ----- -0.182 RESID 7 (V): 1.319 ----- ----- -2.599 ----- 0.323 RESID 8 (L): 2.166 ----- ----- -2.535 ----- -0.238 RESID 9 (N): 2.256 ----- ----- -2.363 ----- 0.638 RESID 10 (A): 0.549 ----- ----- -1.324 ----- -0.057 RESID 11 (A): -0.957 ----- ----- -1.347 ----- 0.218 RESID 12 (S): -0.789 ----- ----- -0.990 ----- 0.407 RESID 13 (V): 0.583 ----- ----- 0.248 ----- -0.103 RESID 14 (A): 2.778 ----- ----- -0.851 ----- 0.557 RESID 15 (G): 1.735 ----- ----- -0.056 ----- 0.421 RESID 16 (A): -2.655 ----- ----- -0.993 ----- -0.201 RESID 17 (H): 0.407 ----- ----- 1.041 ----- 0.746 RESID 18 (G): -0.011 ----- ----- -0.198 ----- 1.015 RESID 19 (I): -0.447 ----- ----- -0.272 ----- 1.128 RESID 20 (L): 1.154 ----- ----- 1.479 ----- 0.497 RESID 21 (S): -2.025 ----- ----- 0.658 ----- 0.365 RESID 22 (F): 0.366 ----- ----- 0.831 ----- 0.975 RESID 23 (L): -1.790 ----- ----- -0.001 ----- 1.110 RESID 24 (V): 2.578 ----- ----- 1.661 ----- 0.922 RESID 25 (F): -1.925 ----- ----- -0.012 ----- 0.223 RESID 26 (F): -1.805 ----- ----- -1.476 ----- 0.823 RESID 27 (S): 0.165 ----- ----- 0.430 ----- -0.242 RESID 28 (A): 1.205 ----- ----- 0.921 ----- 0.882 RESID 29 (A): -3.364 ----- ----- -0.058 ----- 0.377 RESID 30 (W): 0.565 ----- ----- -0.266 ----- 0.321 RESID 31 (Y): 0.961 ----- ----- -0.475 ----- 0.141 RESID 32 (I): -0.520 ----- ----- 0.069 ----- 0.939 RESID 33 (K): 0.348 ----- ----- -0.016 ----- 0.156 RESID 34 (G): -2.341 ----- ----- -0.686 ----- -0.537 RESID 35 (R): -0.878 ----- ----- -0.869 ----- -0.459 RESID 36 (L): -0.440 ----- ----- 0.210 ----- 0.207 RESID 37 (A): -5.946 ----- ----- -0.797 ----- -0.226 RESID 39 (G): 0.124 ----- ----- -1.392 ----- 0.215 RESID 40 (A): -3.790 ----- ----- -1.499 ----- -0.282 RESID 41 (A): 1.736 ----- ----- -0.358 ----- 0.618 RESID 42 (Y): -2.598 ----- ----- -2.998 ----- 0.310 RESID 43 (A): 1.395 ----- ----- -0.984 ----- -0.166 RESID 44 (F): -3.099 ----- ----- -2.371 ----- 0.100 RESID 45 (Y): -1.896 ----- ----- -1.404 ----- -0.518 RESID 46 (G): 1.101 ----- ----- -0.381 ----- -0.144 RESID 47 (V): -0.425 ----- ----- 3.442 ----- 0.424 RESID 48 (W): -4.672 ----- ----- -0.874 ----- 0.120 RESID 49 (P): ----- ----- ----- 0.801 ----- ----- RESID 50 (L): -3.629 ----- ----- 2.169 ----- -0.059 RESID 51 (L): -4.128 ----- ----- 0.121 ----- -0.172 RESID 52 (L): -3.737 ----- ----- 1.395 ----- 0.214 RESID 53 (L): -3.665 ----- ----- -1.642 ----- -0.187 RESID 54 (L): 3.467 ----- ----- 0.639 ----- 0.458 RESID 55 (L): -1.117 ----- ----- 0.767 ----- 0.519 RESID 56 (A): -0.577 ----- ----- -1.887 ----- -0.559 RESID 57 (L): -1.441 ----- ----- 2.248 ----- 0.153 RESID 59 (P): ----- ----- ----- -1.438 ----- ----- RESID 60 (R): -2.776 ----- ----- -0.603 ----- -0.153 RESID 61 (A): 2.979 ----- ----- 0.576 ----- 0.081 RESID 62 (Y): 3.169 ----- ----- 0.126 ----- 0.088 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 57 Average Difference: 0.497 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 59 Average Difference: 0.382 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 57 Average Difference: -0.239 +/- 0.437 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 124.687 -3.449 RESID 2 (L): CA 55.740 55.740 54.920 0.820 RESID 2 (L): H 8.866 8.866 8.144 0.722 RESID 3 (E): N 119.669 119.669 123.113 -3.444 RESID 3 (E): CA 56.800 56.800 55.379 1.421 RESID 3 (E): H 8.812 8.812 8.193 0.619 RESID 4 (N): N 117.251 117.251 116.259 0.992 RESID 4 (N): CA 53.610 53.610 54.683 -1.073 RESID 4 (N): H 8.318 8.318 8.604 -0.286 RESID 5 (L): N 120.686 120.686 123.633 -2.947 RESID 5 (L): CA 55.880 55.880 56.328 -0.448 RESID 5 (L): H 8.104 8.104 8.460 -0.356 RESID 6 (V): N 118.674 118.674 120.010 -1.336 RESID 6 (V): CA 63.560 63.560 65.580 -2.020 RESID 6 (V): H 7.955 7.955 7.671 0.284 RESID 7 (V): N 120.217 120.217 119.337 0.880 RESID 7 (V): CA 63.330 63.330 65.190 -1.860 RESID 7 (V): H 7.929 7.929 7.488 0.441 RESID 8 (L): N 121.924 121.924 121.636 0.288 RESID 8 (L): CA 55.510 55.510 58.587 -3.077 RESID 8 (L): H 8.060 8.060 8.153 -0.093 RESID 9 (N): N 118.024 118.024 116.943 1.081 RESID 9 (N): CA 53.560 53.560 56.062 -2.502 RESID 9 (N): H 8.256 8.256 7.689 0.567 RESID 10 (A): N 123.164 123.164 122.442 0.722 RESID 10 (A): CA 53.330 53.330 55.185 -1.855 RESID 10 (A): H 8.372 8.372 8.042 0.330 RESID 11 (A): N 119.814 119.814 120.891 -1.077 RESID 11 (A): CA 53.420 53.420 55.208 -1.788 RESID 11 (A): H 8.272 8.272 8.732 -0.460 RESID 12 (S): N 113.158 113.158 114.351 -1.193 RESID 12 (S): CA 60.400 60.400 61.692 -1.292 RESID 12 (S): H 8.090 8.090 7.545 0.545 RESID 13 (V): N 119.626 119.626 121.161 -1.535 RESID 13 (V): CA 63.380 63.380 65.235 -1.855 RESID 13 (V): H 7.946 7.946 8.164 -0.218 RESID 14 (A): N 123.520 123.520 119.917 3.603 RESID 14 (A): CA 53.150 53.150 54.519 -1.369 RESID 14 (A): H 8.189 8.189 8.403 -0.214 RESID 15 (G): N 106.080 106.080 104.940 1.140 RESID 15 (G): CA 45.230 45.230 45.263 -0.033 RESID 15 (G): H 8.290 8.290 7.888 0.402 RESID 16 (A): N 123.019 123.019 126.499 -3.480 RESID 16 (A): CA 53.280 53.280 54.588 -1.308 RESID 16 (A): H 8.343 8.343 8.473 -0.130 RESID 17 (H): N 115.511 115.511 118.379 -2.868 RESID 17 (H): CA 57.080 57.080 56.138 0.942 RESID 17 (H): H 8.626 8.626 8.469 0.157 RESID 18 (G): N 109.241 109.241 107.500 1.741 RESID 18 (G): CA 46.480 46.480 46.084 0.396 RESID 18 (G): H 8.542 8.542 7.891 0.651 RESID 19 (I): N 120.602 120.602 122.716 -2.114 RESID 19 (I): CA 63.560 63.560 63.641 -0.081 RESID 19 (I): H 8.379 8.379 7.769 0.610 RESID 20 (L): N 120.271 120.271 119.387 0.884 RESID 20 (L): CA 58.100 58.100 57.633 0.467 RESID 20 (L): H 8.447 8.447 8.114 0.333 RESID 21 (S): N 114.238 114.238 115.236 -0.998 RESID 21 (S): CA 62.360 62.360 61.106 1.254 RESID 21 (S): H 8.288 8.288 8.328 -0.040 RESID 22 (F): N 120.907 120.907 121.891 -0.984 RESID 22 (F): CA 61.670 61.670 60.968 0.702 RESID 22 (F): H 8.199 8.199 7.768 0.431 RESID 23 (L): N 118.536 118.536 122.162 -3.626 RESID 23 (L): CA 57.960 57.960 58.741 -0.781 RESID 23 (L): H 8.613 8.613 8.008 0.605 RESID 24 (V): N 120.897 120.897 116.472 4.425 RESID 24 (V): CA 66.990 66.990 65.953 1.037 RESID 24 (V): H 8.651 8.651 7.645 1.006 RESID 25 (F): N 119.495 119.495 120.997 -1.502 RESID 25 (F): CA 61.620 61.620 62.626 -1.006 RESID 25 (F): H 8.372 8.372 7.584 0.788 RESID 26 (F): N 117.500 117.500 118.503 -1.003 RESID 26 (F): CA 61.480 61.480 62.637 -1.157 RESID 26 (F): H 8.990 8.990 9.127 -0.137 RESID 27 (S): N 114.828 114.828 116.321 -1.493 RESID 27 (S): CA 62.680 62.680 62.473 0.207 RESID 27 (S): H 8.332 8.332 8.434 -0.102 RESID 28 (A): N 123.714 123.714 122.880 0.834 RESID 28 (A): CA 54.860 54.860 54.501 0.359 RESID 28 (A): H 8.370 8.370 7.749 0.621 RESID 29 (A): N 119.273 119.273 121.502 -2.229 RESID 29 (A): CA 54.530 54.530 54.510 0.020 RESID 29 (A): H 8.309 8.309 7.962 0.347 RESID 30 (W): N 118.586 118.586 118.470 0.116 RESID 30 (W): CA 60.280 60.280 60.461 -0.181 RESID 30 (W): H 8.493 8.493 8.755 -0.262 RESID 31 (Y): N 119.618 119.618 117.891 1.727 RESID 31 (Y): CA 61.110 61.110 60.493 0.617 RESID 31 (Y): H 8.448 8.448 7.420 1.028 RESID 32 (I): N 117.717 117.717 119.535 -1.818 RESID 32 (I): CA 64.120 64.120 64.328 -0.208 RESID 32 (I): H 8.398 8.398 8.340 0.058 RESID 33 (K): N 119.439 119.439 117.775 1.664 RESID 33 (K): CA 58.290 58.290 57.735 0.555 RESID 33 (K): H 8.170 8.170 7.975 0.195 RESID 34 (G): N 105.462 105.462 107.295 -1.833 RESID 34 (G): CA 45.460 45.460 44.979 0.481 RESID 34 (G): H 7.886 7.886 8.115 -0.229 RESID 35 (R): N 118.092 118.092 121.615 -3.523 RESID 35 (R): CA 55.460 55.460 57.222 -1.762 RESID 35 (R): H 7.702 7.702 8.511 -0.809 RESID 36 (L): N 119.012 119.012 120.391 -1.379 RESID 36 (L): CA 54.400 54.400 54.255 0.145 RESID 36 (L): H 7.676 7.676 8.050 -0.374 RESID 37 (A): N 124.067 124.067 122.615 1.452 RESID 37 (A): CA 50.140 50.140 51.414 -1.274 RESID 37 (A): H 8.133 8.133 7.284 0.849 RESID 39 (G): N 108.143 108.143 109.333 -1.190 RESID 39 (G): CA 45.230 45.230 45.244 -0.014 RESID 39 (G): H 8.582 8.582 8.579 0.003 RESID 40 (A): N 123.368 123.368 124.704 -1.336 RESID 40 (A): CA 52.500 52.500 52.773 -0.273 RESID 40 (A): H 8.007 8.007 8.552 -0.545 RESID 41 (A): N 121.434 121.434 122.855 -1.421 RESID 41 (A): CA 53.190 53.190 54.045 -0.856 RESID 41 (A): H 8.330 8.330 7.844 0.486 RESID 42 (Y): N 116.666 116.666 119.473 -2.807 RESID 42 (Y): CA 58.380 58.380 59.941 -1.561 RESID 42 (Y): H 7.939 7.939 8.253 -0.314 RESID 43 (A): N 122.521 122.521 122.435 0.086 RESID 43 (A): CA 53.150 53.150 53.853 -0.703 RESID 43 (A): H 8.029 8.029 7.361 0.668 RESID 44 (F): N 116.483 116.483 119.209 -2.726 RESID 44 (F): CA 58.790 58.790 60.568 -1.778 RESID 44 (F): H 8.071 8.071 7.862 0.209 RESID 45 (Y): N 117.436 117.436 118.287 -0.851 RESID 45 (Y): CA 59.070 59.070 59.441 -0.371 RESID 45 (Y): H 7.986 7.986 8.071 -0.085 RESID 46 (G): N 105.143 105.143 104.336 0.807 RESID 46 (G): CA 45.460 45.460 44.496 0.964 RESID 46 (G): H 8.072 8.072 7.169 0.903 RESID 47 (V): N 114.672 114.672 120.243 -5.571 RESID 47 (V): CA 62.820 62.820 59.120 3.700 RESID 47 (V): H 7.914 7.914 6.654 1.260 RESID 48 (W): N 120.754 120.754 125.964 -5.210 RESID 48 (W): CA 61.900 61.900 58.513 3.387 RESID 48 (W): H 8.047 8.047 7.233 0.814 RESID 49 (P): CA 65.830 65.830 64.962 0.868 RESID 50 (L): N 113.896 113.896 119.759 -5.863 RESID 50 (L): CA 57.680 57.680 57.176 0.504 RESID 50 (L): H 7.205 7.205 7.887 -0.682 RESID 51 (L): N 117.594 117.594 119.401 -1.807 RESID 51 (L): CA 57.620 57.620 57.725 -0.105 RESID 51 (L): H 8.005 8.005 7.709 0.296 RESID 52 (L): N 116.078 116.078 118.513 -2.435 RESID 52 (L): CA 57.580 57.580 57.805 -0.225 RESID 52 (L): H 7.992 7.992 7.681 0.311 RESID 53 (L): N 117.006 117.006 119.282 -2.276 RESID 53 (L): CA 56.750 56.750 58.025 -1.275 RESID 53 (L): H 7.719 7.719 7.262 0.457 RESID 54 (L): N 116.037 116.037 119.364 -3.327 RESID 54 (L): CA 57.500 57.500 57.439 0.061 RESID 54 (L): H 7.957 7.957 7.475 0.482 RESID 55 (L): N 115.858 115.858 118.133 -2.275 RESID 55 (L): CA 56.020 56.020 57.040 -1.020 RESID 55 (L): H 7.882 7.882 7.814 0.068 RESID 56 (A): N 119.026 119.026 120.594 -1.568 RESID 56 (A): CA 51.990 51.990 54.372 -2.382 RESID 56 (A): H 7.828 7.828 7.963 -0.135 RESID 57 (L): N 118.319 118.319 111.417 6.902 RESID 57 (L): CA 53.330 53.330 51.694 1.636 RESID 57 (L): H 7.548 7.548 7.289 0.259 RESID 59 (P): CA 63.610 63.610 64.385 -0.775 RESID 60 (R): N 117.573 117.573 114.500 3.073 RESID 60 (R): CA 56.110 56.110 57.857 -1.747 RESID 60 (R): H 8.170 8.170 8.106 0.064 RESID 61 (A): N 122.434 122.434 123.236 -0.802 RESID 61 (A): CA 52.450 52.450 52.892 -0.442 RESID 61 (A): H 8.244 8.244 8.100 0.144 RESID 62 (Y): N 116.252 116.252 122.591 -6.339 RESID 62 (Y): CA 56.760 56.760 57.558 -0.798 RESID 62 (Y): H 7.796 7.796 8.548 -0.752 N HA C CA CB H RESID 3 (E): -3.444 ----- ----- 1.421 ----- 0.619 RESID 4 (N): 0.992 ----- ----- -1.073 ----- -0.286 RESID 5 (L): -2.947 ----- ----- -0.448 ----- -0.356 RESID 6 (V): -1.336 ----- ----- -2.020 ----- 0.284 RESID 7 (V): 0.880 ----- ----- -1.860 ----- 0.441 RESID 8 (L): 0.288 ----- ----- -3.077 ----- -0.093 RESID 9 (N): 1.081 ----- ----- -2.502 ----- 0.567 RESID 10 (A): 0.722 ----- ----- -1.855 ----- 0.330 RESID 11 (A): -1.077 ----- ----- -1.788 ----- -0.460 RESID 12 (S): -1.193 ----- ----- -1.292 ----- 0.545 RESID 13 (V): -1.535 ----- ----- -1.855 ----- -0.218 RESID 14 (A): 3.603 ----- ----- -1.369 ----- -0.214 RESID 15 (G): 1.140 ----- ----- -0.033 ----- 0.402 RESID 16 (A): -3.480 ----- ----- -1.308 ----- -0.130 RESID 17 (H): -2.868 ----- ----- 0.942 ----- 0.157 RESID 18 (G): 1.741 ----- ----- 0.396 ----- 0.651 RESID 19 (I): -2.114 ----- ----- -0.081 ----- 0.610 RESID 20 (L): 0.884 ----- ----- 0.467 ----- 0.333 RESID 21 (S): -0.998 ----- ----- 1.254 ----- -0.040 RESID 22 (F): -0.984 ----- ----- 0.702 ----- 0.431 RESID 23 (L): -3.626 ----- ----- -0.781 ----- 0.605 RESID 24 (V): 4.425 ----- ----- 1.037 ----- 1.006 RESID 25 (F): -1.502 ----- ----- -1.006 ----- 0.788 RESID 26 (F): -1.003 ----- ----- -1.157 ----- -0.137 RESID 27 (S): -1.493 ----- ----- 0.207 ----- -0.102 RESID 28 (A): 0.834 ----- ----- 0.359 ----- 0.621 RESID 29 (A): -2.229 ----- ----- 0.020 ----- 0.347 RESID 30 (W): 0.116 ----- ----- -0.181 ----- -0.262 RESID 31 (Y): 1.727 ----- ----- 0.617 ----- 1.028 RESID 32 (I): -1.818 ----- ----- -0.208 ----- 0.058 RESID 33 (K): 1.664 ----- ----- 0.555 ----- 0.195 RESID 34 (G): -1.833 ----- ----- 0.481 ----- -0.229 RESID 35 (R): -3.523 ----- ----- -1.762 ----- -0.809 RESID 36 (L): -1.379 ----- ----- 0.145 ----- -0.374 RESID 37 (A): 1.452 ----- ----- -1.274 ----- 0.849 RESID 39 (G): -1.190 ----- ----- -0.014 ----- 0.003 RESID 40 (A): -1.336 ----- ----- -0.273 ----- -0.545 RESID 41 (A): -1.421 ----- ----- -0.856 ----- 0.486 RESID 42 (Y): -2.807 ----- ----- -1.561 ----- -0.314 RESID 43 (A): 0.086 ----- ----- -0.703 ----- 0.668 RESID 44 (F): -2.726 ----- ----- -1.778 ----- 0.209 RESID 45 (Y): -0.851 ----- ----- -0.371 ----- -0.085 RESID 46 (G): 0.807 ----- ----- 0.964 ----- 0.903 RESID 47 (V): -5.571 ----- ----- 3.700 ----- 1.260 RESID 48 (W): -5.210 ----- ----- 3.387 ----- 0.814 RESID 49 (P): ----- ----- ----- 0.868 ----- ----- RESID 50 (L): -5.863 ----- ----- 0.504 ----- -0.682 RESID 51 (L): -1.807 ----- ----- -0.105 ----- 0.296 RESID 52 (L): -2.435 ----- ----- -0.225 ----- 0.311 RESID 53 (L): -2.276 ----- ----- -1.275 ----- 0.457 RESID 54 (L): -3.327 ----- ----- 0.061 ----- 0.482 RESID 55 (L): -2.275 ----- ----- -1.020 ----- 0.068 RESID 56 (A): -1.568 ----- ----- -2.382 ----- -0.135 RESID 57 (L): 6.902 ----- ----- 1.636 ----- 0.259 RESID 59 (P): ----- ----- ----- -0.775 ----- ----- RESID 60 (R): 3.073 ----- ----- -1.747 ----- 0.064 RESID 61 (A): -0.802 ----- ----- -0.442 ----- 0.144 RESID 62 (Y): -6.339 ----- ----- -0.798 ----- -0.752 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 57 Average Difference: 1.039 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 59 Average Difference: 0.351 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 57 Average Difference: -0.207 +/- 0.473 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 121.074 0.164 RESID 2 (L): CA 55.740 55.740 54.158 1.581 RESID 2 (L): H 8.866 8.866 7.950 0.916 RESID 3 (E): N 119.669 119.669 122.024 -2.355 RESID 3 (E): CA 56.800 56.800 55.166 1.634 RESID 3 (E): H 8.812 8.812 7.762 1.050 RESID 4 (N): N 117.251 117.251 115.248 2.003 RESID 4 (N): CA 53.610 53.610 55.651 -2.041 RESID 4 (N): H 8.318 8.318 8.741 -0.423 RESID 5 (L): N 120.686 120.686 117.634 3.052 RESID 5 (L): CA 55.880 55.880 58.051 -2.171 RESID 5 (L): H 8.104 8.104 8.295 -0.191 RESID 6 (V): N 118.674 118.674 116.383 2.291 RESID 6 (V): CA 63.560 63.560 65.767 -2.207 RESID 6 (V): H 7.955 7.955 7.756 0.199 RESID 7 (V): N 120.217 120.217 116.554 3.663 RESID 7 (V): CA 63.330 63.330 65.291 -1.961 RESID 7 (V): H 7.929 7.929 7.566 0.363 RESID 8 (L): N 121.924 121.924 117.881 4.043 RESID 8 (L): CA 55.510 55.510 56.677 -1.167 RESID 8 (L): H 8.060 8.060 7.469 0.591 RESID 9 (N): N 118.024 118.024 118.159 -0.135 RESID 9 (N): CA 53.560 53.560 56.469 -2.909 RESID 9 (N): H 8.256 8.256 8.671 -0.415 RESID 10 (A): N 123.164 123.164 122.861 0.303 RESID 10 (A): CA 53.330 53.330 55.084 -1.754 RESID 10 (A): H 8.372 8.372 8.183 0.189 RESID 11 (A): N 119.814 119.814 120.776 -0.962 RESID 11 (A): CA 53.420 53.420 55.071 -1.651 RESID 11 (A): H 8.272 8.272 7.954 0.318 RESID 12 (S): N 113.158 113.158 113.049 0.109 RESID 12 (S): CA 60.400 60.400 61.280 -0.880 RESID 12 (S): H 8.090 8.090 7.715 0.375 RESID 13 (V): N 119.626 119.626 120.572 -0.946 RESID 13 (V): CA 63.380 63.380 65.187 -1.807 RESID 13 (V): H 7.946 7.946 7.964 -0.018 RESID 14 (A): N 123.520 123.520 119.762 3.758 RESID 14 (A): CA 53.150 53.150 54.346 -1.196 RESID 14 (A): H 8.189 8.189 8.587 -0.398 RESID 15 (G): N 106.080 106.080 105.301 0.779 RESID 15 (G): CA 45.230 45.230 45.767 -0.536 RESID 15 (G): H 8.290 8.290 8.202 0.088 RESID 16 (A): N 123.019 123.019 124.998 -1.979 RESID 16 (A): CA 53.280 53.280 54.258 -0.978 RESID 16 (A): H 8.343 8.343 8.283 0.060 RESID 17 (H): N 115.511 115.511 118.055 -2.544 RESID 17 (H): CA 57.080 57.080 58.399 -1.319 RESID 17 (H): H 8.626 8.626 8.590 0.036 RESID 18 (G): N 109.241 109.241 108.422 0.819 RESID 18 (G): CA 46.480 46.480 46.852 -0.372 RESID 18 (G): H 8.542 8.542 7.544 0.998 RESID 19 (I): N 120.602 120.602 119.823 0.779 RESID 19 (I): CA 63.560 63.560 64.294 -0.734 RESID 19 (I): H 8.379 8.379 7.659 0.720 RESID 20 (L): N 120.271 120.271 120.095 0.176 RESID 20 (L): CA 58.100 58.100 57.721 0.379 RESID 20 (L): H 8.447 8.447 7.723 0.724 RESID 21 (S): N 114.238 114.238 115.432 -1.194 RESID 21 (S): CA 62.360 62.360 61.696 0.664 RESID 21 (S): H 8.288 8.288 7.813 0.475 RESID 22 (F): N 120.907 120.907 120.835 0.072 RESID 22 (F): CA 61.670 61.670 60.540 1.130 RESID 22 (F): H 8.199 8.199 8.346 -0.147 RESID 23 (L): N 118.536 118.536 121.333 -2.797 RESID 23 (L): CA 57.960 57.960 58.620 -0.660 RESID 23 (L): H 8.613 8.613 8.157 0.456 RESID 24 (V): N 120.897 120.897 117.252 3.645 RESID 24 (V): CA 66.990 66.990 66.135 0.855 RESID 24 (V): H 8.651 8.651 7.533 1.118 RESID 25 (F): N 119.495 119.495 121.552 -2.057 RESID 25 (F): CA 61.620 61.620 61.593 0.027 RESID 25 (F): H 8.372 8.372 7.498 0.874 RESID 26 (F): N 117.500 117.500 117.560 -0.060 RESID 26 (F): CA 61.480 61.480 61.051 0.429 RESID 26 (F): H 8.990 8.990 8.863 0.127 RESID 27 (S): N 114.828 114.828 115.072 -0.244 RESID 27 (S): CA 62.680 62.680 61.959 0.721 RESID 27 (S): H 8.332 8.332 7.683 0.649 RESID 28 (A): N 123.714 123.714 122.957 0.757 RESID 28 (A): CA 54.860 54.860 54.147 0.713 RESID 28 (A): H 8.370 8.370 7.416 0.954 RESID 29 (A): N 119.273 119.273 121.568 -2.295 RESID 29 (A): CA 54.530 54.530 54.644 -0.114 RESID 29 (A): H 8.309 8.309 7.061 1.248 RESID 30 (W): N 118.586 118.586 118.377 0.209 RESID 30 (W): CA 60.280 60.280 60.157 0.123 RESID 30 (W): H 8.493 8.493 8.558 -0.065 RESID 31 (Y): N 119.618 119.618 118.760 0.858 RESID 31 (Y): CA 61.110 61.110 60.203 0.907 RESID 31 (Y): H 8.448 8.448 7.367 1.081 RESID 32 (I): N 117.717 117.717 119.424 -1.707 RESID 32 (I): CA 64.120 64.120 63.977 0.143 RESID 32 (I): H 8.398 8.398 8.441 -0.043 RESID 33 (K): N 119.439 119.439 119.702 -0.263 RESID 33 (K): CA 58.290 58.290 57.083 1.207 RESID 33 (K): H 8.170 8.170 8.093 0.077 RESID 34 (G): N 105.462 105.462 106.081 -0.619 RESID 34 (G): CA 45.460 45.460 44.463 0.997 RESID 34 (G): H 7.886 7.886 7.770 0.116 RESID 35 (R): N 118.092 118.092 121.042 -2.950 RESID 35 (R): CA 55.460 55.460 55.528 -0.068 RESID 35 (R): H 7.702 7.702 8.201 -0.499 RESID 36 (L): N 119.012 119.012 122.500 -3.488 RESID 36 (L): CA 54.400 54.400 54.612 -0.212 RESID 36 (L): H 7.676 7.676 8.024 -0.348 RESID 37 (A): N 124.067 124.067 126.650 -2.583 RESID 37 (A): CA 50.140 50.140 50.613 -0.473 RESID 37 (A): H 8.133 8.133 8.093 0.040 RESID 39 (G): N 108.143 108.143 111.793 -3.650 RESID 39 (G): CA 45.230 45.230 45.069 0.161 RESID 39 (G): H 8.582 8.582 7.550 1.032 RESID 40 (A): N 123.368 123.368 125.742 -2.374 RESID 40 (A): CA 52.500 52.500 54.698 -2.198 RESID 40 (A): H 8.007 8.007 7.932 0.075 RESID 41 (A): N 121.434 121.434 119.797 1.637 RESID 41 (A): CA 53.190 53.190 54.411 -1.221 RESID 41 (A): H 8.330 8.330 7.989 0.341 RESID 42 (Y): N 116.666 116.666 118.959 -2.293 RESID 42 (Y): CA 58.380 58.380 60.696 -2.316 RESID 42 (Y): H 7.939 7.939 8.154 -0.215 RESID 43 (A): N 122.521 122.521 121.141 1.380 RESID 43 (A): CA 53.150 53.150 54.863 -1.713 RESID 43 (A): H 8.029 8.029 7.731 0.298 RESID 44 (F): N 116.483 116.483 118.095 -1.612 RESID 44 (F): CA 58.790 58.790 61.853 -3.063 RESID 44 (F): H 8.071 8.071 8.048 0.023 RESID 45 (Y): N 117.436 117.436 117.786 -0.350 RESID 45 (Y): CA 59.070 59.070 60.557 -1.487 RESID 45 (Y): H 7.986 7.986 8.275 -0.289 RESID 46 (G): N 105.143 105.143 107.160 -2.017 RESID 46 (G): CA 45.460 45.460 46.809 -1.349 RESID 46 (G): H 8.072 8.072 7.999 0.073 RESID 47 (V): N 114.672 114.672 113.807 0.865 RESID 47 (V): CA 62.820 62.820 60.534 2.286 RESID 47 (V): H 7.914 7.914 7.685 0.229 RESID 48 (W): N 120.754 120.754 127.540 -6.786 RESID 48 (W): CA 61.900 61.900 62.170 -0.270 RESID 48 (W): H 8.047 8.047 9.066 -1.019 RESID 49 (P): CA 65.830 65.830 64.971 0.860 RESID 50 (L): N 113.896 113.896 118.460 -4.564 RESID 50 (L): CA 57.680 57.680 56.962 0.717 RESID 50 (L): H 7.205 7.205 7.183 0.022 RESID 51 (L): N 117.594 117.594 117.501 0.093 RESID 51 (L): CA 57.620 57.620 55.775 1.845 RESID 51 (L): H 8.005 8.005 8.040 -0.035 RESID 52 (L): N 116.078 116.078 120.818 -4.740 RESID 52 (L): CA 57.580 57.580 56.859 0.721 RESID 52 (L): H 7.992 7.992 7.114 0.878 RESID 53 (L): N 117.006 117.006 119.554 -2.548 RESID 53 (L): CA 56.750 56.750 57.763 -1.013 RESID 53 (L): H 7.719 7.719 7.406 0.313 RESID 54 (L): N 116.037 116.037 119.817 -3.780 RESID 54 (L): CA 57.500 57.500 58.046 -0.546 RESID 54 (L): H 7.957 7.957 7.736 0.221 RESID 55 (L): N 115.858 115.858 117.579 -1.721 RESID 55 (L): CA 56.020 56.020 57.285 -1.266 RESID 55 (L): H 7.882 7.882 7.383 0.499 RESID 56 (A): N 119.026 119.026 118.844 0.182 RESID 56 (A): CA 51.990 51.990 52.986 -0.996 RESID 56 (A): H 7.828 7.828 7.314 0.514 RESID 57 (L): N 118.319 118.319 119.968 -1.649 RESID 57 (L): CA 53.330 53.330 52.197 1.133 RESID 57 (L): H 7.548 7.548 7.401 0.147 RESID 59 (P): CA 63.610 63.610 64.925 -1.315 RESID 60 (R): N 117.573 117.573 118.031 -0.458 RESID 60 (R): CA 56.110 56.110 56.873 -0.763 RESID 60 (R): H 8.170 8.170 7.902 0.268 RESID 61 (A): N 122.434 122.434 120.773 1.661 RESID 61 (A): CA 52.450 52.450 51.966 0.484 RESID 61 (A): H 8.244 8.244 7.643 0.601 RESID 62 (Y): N 116.252 116.252 117.926 -1.674 RESID 62 (Y): CA 56.760 56.760 58.338 -1.578 RESID 62 (Y): H 7.796 7.796 8.250 -0.454 N HA C CA CB H RESID 3 (E): -2.355 ----- ----- 1.634 ----- 1.050 RESID 4 (N): 2.003 ----- ----- -2.041 ----- -0.423 RESID 5 (L): 3.052 ----- ----- -2.171 ----- -0.191 RESID 6 (V): 2.291 ----- ----- -2.207 ----- 0.199 RESID 7 (V): 3.663 ----- ----- -1.961 ----- 0.363 RESID 8 (L): 4.043 ----- ----- -1.167 ----- 0.591 RESID 9 (N): -0.135 ----- ----- -2.909 ----- -0.415 RESID 10 (A): 0.303 ----- ----- -1.754 ----- 0.189 RESID 11 (A): -0.962 ----- ----- -1.651 ----- 0.318 RESID 12 (S): 0.109 ----- ----- -0.880 ----- 0.375 RESID 13 (V): -0.946 ----- ----- -1.807 ----- -0.018 RESID 14 (A): 3.758 ----- ----- -1.196 ----- -0.398 RESID 15 (G): 0.779 ----- ----- -0.536 ----- 0.088 RESID 16 (A): -1.979 ----- ----- -0.978 ----- 0.060 RESID 17 (H): -2.544 ----- ----- -1.319 ----- 0.036 RESID 18 (G): 0.819 ----- ----- -0.372 ----- 0.998 RESID 19 (I): 0.779 ----- ----- -0.734 ----- 0.720 RESID 20 (L): 0.176 ----- ----- 0.379 ----- 0.724 RESID 21 (S): -1.194 ----- ----- 0.664 ----- 0.475 RESID 22 (F): 0.072 ----- ----- 1.130 ----- -0.147 RESID 23 (L): -2.797 ----- ----- -0.660 ----- 0.456 RESID 24 (V): 3.645 ----- ----- 0.855 ----- 1.118 RESID 25 (F): -2.057 ----- ----- 0.027 ----- 0.874 RESID 26 (F): -0.060 ----- ----- 0.429 ----- 0.127 RESID 27 (S): -0.244 ----- ----- 0.721 ----- 0.649 RESID 28 (A): 0.757 ----- ----- 0.713 ----- 0.954 RESID 29 (A): -2.295 ----- ----- -0.114 ----- 1.248 RESID 30 (W): 0.209 ----- ----- 0.123 ----- -0.065 RESID 31 (Y): 0.858 ----- ----- 0.907 ----- 1.081 RESID 32 (I): -1.707 ----- ----- 0.143 ----- -0.043 RESID 33 (K): -0.263 ----- ----- 1.207 ----- 0.077 RESID 34 (G): -0.619 ----- ----- 0.997 ----- 0.116 RESID 35 (R): -2.950 ----- ----- -0.068 ----- -0.499 RESID 36 (L): -3.488 ----- ----- -0.212 ----- -0.348 RESID 37 (A): -2.583 ----- ----- -0.473 ----- 0.040 RESID 39 (G): -3.650 ----- ----- 0.161 ----- 1.032 RESID 40 (A): -2.374 ----- ----- -2.198 ----- 0.075 RESID 41 (A): 1.637 ----- ----- -1.221 ----- 0.341 RESID 42 (Y): -2.293 ----- ----- -2.316 ----- -0.215 RESID 43 (A): 1.380 ----- ----- -1.713 ----- 0.298 RESID 44 (F): -1.612 ----- ----- -3.063 ----- 0.023 RESID 45 (Y): -0.350 ----- ----- -1.487 ----- -0.289 RESID 46 (G): -2.017 ----- ----- -1.349 ----- 0.073 RESID 47 (V): 0.865 ----- ----- 2.286 ----- 0.229 RESID 48 (W): -6.786 ----- ----- -0.270 ----- -1.019 RESID 49 (P): ----- ----- ----- 0.860 ----- ----- RESID 50 (L): -4.564 ----- ----- 0.717 ----- 0.022 RESID 51 (L): 0.093 ----- ----- 1.845 ----- -0.035 RESID 52 (L): -4.740 ----- ----- 0.721 ----- 0.878 RESID 53 (L): -2.548 ----- ----- -1.013 ----- 0.313 RESID 54 (L): -3.780 ----- ----- -0.546 ----- 0.221 RESID 55 (L): -1.721 ----- ----- -1.266 ----- 0.499 RESID 56 (A): 0.182 ----- ----- -0.996 ----- 0.514 RESID 57 (L): -1.649 ----- ----- 1.133 ----- 0.147 RESID 59 (P): ----- ----- ----- -1.315 ----- ----- RESID 60 (R): -0.458 ----- ----- -0.763 ----- 0.268 RESID 61 (A): 1.661 ----- ----- 0.484 ----- 0.601 RESID 62 (Y): -1.674 ----- ----- -1.578 ----- -0.454 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 57 Average Difference: 0.633 +/- 2.243 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 59 Average Difference: 0.451 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 57 Average Difference: -0.260 +/- 0.482 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 121.634 -0.396 RESID 2 (L): CA 55.740 55.740 54.366 1.374 RESID 2 (L): H 8.866 8.866 7.936 0.930 RESID 3 (E): N 119.669 119.669 120.119 -0.450 RESID 3 (E): CA 56.800 56.800 57.335 -0.535 RESID 3 (E): H 8.812 8.812 8.220 0.592 RESID 4 (N): N 117.251 117.251 122.871 -5.620 RESID 4 (N): CA 53.610 53.610 53.222 0.388 RESID 4 (N): H 8.318 8.318 8.624 -0.306 RESID 5 (L): N 120.686 120.686 120.341 0.345 RESID 5 (L): CA 55.880 55.880 57.175 -1.296 RESID 5 (L): H 8.104 8.104 7.537 0.567 RESID 6 (V): N 118.674 118.674 119.473 -0.799 RESID 6 (V): CA 63.560 63.560 65.560 -2.000 RESID 6 (V): H 7.955 7.955 7.987 -0.032 RESID 7 (V): N 120.217 120.217 119.428 0.789 RESID 7 (V): CA 63.330 63.330 65.785 -2.455 RESID 7 (V): H 7.929 7.929 8.030 -0.101 RESID 8 (L): N 121.924 121.924 119.048 2.876 RESID 8 (L): CA 55.510 55.510 57.488 -1.978 RESID 8 (L): H 8.060 8.060 7.797 0.263 RESID 9 (N): N 118.024 118.024 117.358 0.666 RESID 9 (N): CA 53.560 53.560 56.661 -3.101 RESID 9 (N): H 8.256 8.256 8.332 -0.076 RESID 10 (A): N 123.164 123.164 121.565 1.599 RESID 10 (A): CA 53.330 53.330 54.507 -1.177 RESID 10 (A): H 8.372 8.372 8.136 0.236 RESID 11 (A): N 119.814 119.814 119.821 -0.007 RESID 11 (A): CA 53.420 53.420 54.284 -0.864 RESID 11 (A): H 8.272 8.272 8.224 0.048 RESID 12 (S): N 113.158 113.158 114.249 -1.091 RESID 12 (S): CA 60.400 60.400 61.843 -1.443 RESID 12 (S): H 8.090 8.090 7.609 0.481 RESID 13 (V): N 119.626 119.626 120.044 -0.418 RESID 13 (V): CA 63.380 63.380 62.720 0.660 RESID 13 (V): H 7.946 7.946 7.488 0.458 RESID 14 (A): N 123.520 123.520 123.127 0.393 RESID 14 (A): CA 53.150 53.150 53.311 -0.161 RESID 14 (A): H 8.189 8.189 7.829 0.360 RESID 15 (G): N 106.080 106.080 106.570 -0.490 RESID 15 (G): CA 45.230 45.230 44.523 0.707 RESID 15 (G): H 8.290 8.290 8.013 0.277 RESID 16 (A): N 123.019 123.019 120.983 2.036 RESID 16 (A): CA 53.280 53.280 53.325 -0.045 RESID 16 (A): H 8.343 8.343 8.397 -0.054 RESID 17 (H): N 115.511 115.511 120.044 -4.533 RESID 17 (H): CA 57.080 57.080 58.429 -1.349 RESID 17 (H): H 8.626 8.626 8.251 0.375 RESID 18 (G): N 109.241 109.241 107.293 1.948 RESID 18 (G): CA 46.480 46.480 46.272 0.208 RESID 18 (G): H 8.542 8.542 7.875 0.667 RESID 19 (I): N 120.602 120.602 122.833 -2.231 RESID 19 (I): CA 63.560 63.560 63.965 -0.405 RESID 19 (I): H 8.379 8.379 8.069 0.310 RESID 20 (L): N 120.271 120.271 119.256 1.015 RESID 20 (L): CA 58.100 58.100 58.269 -0.169 RESID 20 (L): H 8.447 8.447 8.021 0.426 RESID 21 (S): N 114.238 114.238 115.694 -1.456 RESID 21 (S): CA 62.360 62.360 62.201 0.159 RESID 21 (S): H 8.288 8.288 7.709 0.579 RESID 22 (F): N 120.907 120.907 120.973 -0.066 RESID 22 (F): CA 61.670 61.670 62.030 -0.360 RESID 22 (F): H 8.199 8.199 7.863 0.336 RESID 23 (L): N 118.536 118.536 120.780 -2.244 RESID 23 (L): CA 57.960 57.960 58.577 -0.617 RESID 23 (L): H 8.613 8.613 7.995 0.618 RESID 24 (V): N 120.897 120.897 118.988 1.909 RESID 24 (V): CA 66.990 66.990 66.538 0.452 RESID 24 (V): H 8.651 8.651 7.760 0.891 RESID 25 (F): N 119.495 119.495 121.847 -2.352 RESID 25 (F): CA 61.620 61.620 62.412 -0.792 RESID 25 (F): H 8.372 8.372 8.180 0.192 RESID 26 (F): N 117.500 117.500 119.345 -1.845 RESID 26 (F): CA 61.480 61.480 63.107 -1.627 RESID 26 (F): H 8.990 8.990 9.234 -0.244 RESID 27 (S): N 114.828 114.828 115.742 -0.914 RESID 27 (S): CA 62.680 62.680 62.118 0.562 RESID 27 (S): H 8.332 8.332 8.415 -0.083 RESID 28 (A): N 123.714 123.714 122.855 0.859 RESID 28 (A): CA 54.860 54.860 54.322 0.538 RESID 28 (A): H 8.370 8.370 7.432 0.938 RESID 29 (A): N 119.273 119.273 122.090 -2.817 RESID 29 (A): CA 54.530 54.530 54.440 0.090 RESID 29 (A): H 8.309 8.309 8.121 0.188 RESID 30 (W): N 118.586 118.586 120.517 -1.931 RESID 30 (W): CA 60.280 60.280 60.571 -0.291 RESID 30 (W): H 8.493 8.493 9.013 -0.520 RESID 31 (Y): N 119.618 119.618 120.605 -0.987 RESID 31 (Y): CA 61.110 61.110 60.784 0.326 RESID 31 (Y): H 8.448 8.448 7.635 0.813 RESID 32 (I): N 117.717 117.717 119.356 -1.639 RESID 32 (I): CA 64.120 64.120 62.135 1.985 RESID 32 (I): H 8.398 8.398 7.645 0.753 RESID 33 (K): N 119.439 119.439 119.320 0.119 RESID 33 (K): CA 58.290 58.290 58.338 -0.048 RESID 33 (K): H 8.170 8.170 8.096 0.074 RESID 34 (G): N 105.462 105.462 107.205 -1.743 RESID 34 (G): CA 45.460 45.460 45.952 -0.492 RESID 34 (G): H 7.886 7.886 8.049 -0.163 RESID 35 (R): N 118.092 118.092 119.827 -1.735 RESID 35 (R): CA 55.460 55.460 55.388 0.072 RESID 35 (R): H 7.702 7.702 7.961 -0.259 RESID 36 (L): N 119.012 119.012 123.070 -4.058 RESID 36 (L): CA 54.400 54.400 54.659 -0.259 RESID 36 (L): H 7.676 7.676 8.013 -0.337 RESID 37 (A): N 124.067 124.067 128.969 -4.902 RESID 37 (A): CA 50.140 50.140 50.235 -0.095 RESID 37 (A): H 8.133 8.133 8.294 -0.161 RESID 39 (G): N 108.143 108.143 107.419 0.724 RESID 39 (G): CA 45.230 45.230 45.516 -0.286 RESID 39 (G): H 8.582 8.582 8.689 -0.107 RESID 40 (A): N 123.368 123.368 127.050 -3.682 RESID 40 (A): CA 52.500 52.500 54.590 -2.090 RESID 40 (A): H 8.007 8.007 8.095 -0.088 RESID 41 (A): N 121.434 121.434 119.508 1.926 RESID 41 (A): CA 53.190 53.190 52.146 1.044 RESID 41 (A): H 8.330 8.330 8.145 0.185 RESID 42 (Y): N 116.666 116.666 121.278 -4.612 RESID 42 (Y): CA 58.380 58.380 62.047 -3.667 RESID 42 (Y): H 7.939 7.939 7.973 -0.034 RESID 43 (A): N 122.521 122.521 121.057 1.464 RESID 43 (A): CA 53.150 53.150 55.197 -2.046 RESID 43 (A): H 8.029 8.029 8.010 0.019 RESID 44 (F): N 116.483 116.483 118.067 -1.584 RESID 44 (F): CA 58.790 58.790 60.903 -2.113 RESID 44 (F): H 8.071 8.071 7.694 0.377 RESID 45 (Y): N 117.436 117.436 116.559 0.877 RESID 45 (Y): CA 59.070 59.070 59.484 -0.415 RESID 45 (Y): H 7.986 7.986 7.330 0.656 RESID 46 (G): N 105.143 105.143 108.047 -2.904 RESID 46 (G): CA 45.460 45.460 46.788 -1.328 RESID 46 (G): H 8.072 8.072 8.198 -0.126 RESID 47 (V): N 114.672 114.672 112.795 1.877 RESID 47 (V): CA 62.820 62.820 60.323 2.497 RESID 47 (V): H 7.914 7.914 7.632 0.282 RESID 48 (W): N 120.754 120.754 125.923 -5.169 RESID 48 (W): CA 61.900 61.900 61.672 0.228 RESID 48 (W): H 8.047 8.047 7.621 0.426 RESID 49 (P): CA 65.830 65.830 64.795 1.035 RESID 50 (L): N 113.896 113.896 117.816 -3.920 RESID 50 (L): CA 57.680 57.680 56.844 0.836 RESID 50 (L): H 7.205 7.205 7.264 -0.059 RESID 51 (L): N 117.594 117.594 120.072 -2.478 RESID 51 (L): CA 57.620 57.620 57.505 0.115 RESID 51 (L): H 8.005 8.005 7.409 0.596 RESID 52 (L): N 116.078 116.078 117.569 -1.491 RESID 52 (L): CA 57.580 57.580 57.328 0.252 RESID 52 (L): H 7.992 7.992 7.353 0.639 RESID 53 (L): N 117.006 117.006 120.567 -3.561 RESID 53 (L): CA 56.750 56.750 57.843 -1.093 RESID 53 (L): H 7.719 7.719 7.501 0.218 RESID 54 (L): N 116.037 116.037 116.667 -0.630 RESID 54 (L): CA 57.500 57.500 56.847 0.653 RESID 54 (L): H 7.957 7.957 7.972 -0.015 RESID 55 (L): N 115.858 115.858 118.659 -2.801 RESID 55 (L): CA 56.020 56.020 56.611 -0.591 RESID 55 (L): H 7.882 7.882 7.218 0.664 RESID 56 (A): N 119.026 119.026 120.916 -1.890 RESID 56 (A): CA 51.990 51.990 54.413 -2.423 RESID 56 (A): H 7.828 7.828 8.384 -0.556 RESID 57 (L): N 118.319 118.319 120.482 -2.163 RESID 57 (L): CA 53.330 53.330 52.097 1.233 RESID 57 (L): H 7.548 7.548 7.476 0.072 RESID 59 (P): CA 63.610 63.610 64.899 -1.289 RESID 60 (R): N 117.573 117.573 117.800 -0.227 RESID 60 (R): CA 56.110 56.110 57.061 -0.951 RESID 60 (R): H 8.170 8.170 8.413 -0.243 RESID 61 (A): N 122.434 122.434 120.280 2.154 RESID 61 (A): CA 52.450 52.450 51.702 0.748 RESID 61 (A): H 8.244 8.244 7.478 0.766 RESID 62 (Y): N 116.252 116.252 118.589 -2.337 RESID 62 (Y): CA 56.760 56.760 58.209 -1.449 RESID 62 (Y): H 7.796 7.796 8.305 -0.509 N HA C CA CB H RESID 3 (E): -0.450 ----- ----- -0.535 ----- 0.592 RESID 4 (N): -5.620 ----- ----- 0.388 ----- -0.306 RESID 5 (L): 0.345 ----- ----- -1.296 ----- 0.567 RESID 6 (V): -0.799 ----- ----- -2.000 ----- -0.032 RESID 7 (V): 0.789 ----- ----- -2.455 ----- -0.101 RESID 8 (L): 2.876 ----- ----- -1.978 ----- 0.263 RESID 9 (N): 0.666 ----- ----- -3.101 ----- -0.076 RESID 10 (A): 1.599 ----- ----- -1.177 ----- 0.236 RESID 11 (A): -0.007 ----- ----- -0.864 ----- 0.048 RESID 12 (S): -1.091 ----- ----- -1.443 ----- 0.481 RESID 13 (V): -0.418 ----- ----- 0.660 ----- 0.458 RESID 14 (A): 0.393 ----- ----- -0.161 ----- 0.360 RESID 15 (G): -0.490 ----- ----- 0.707 ----- 0.277 RESID 16 (A): 2.036 ----- ----- -0.045 ----- -0.054 RESID 17 (H): -4.533 ----- ----- -1.349 ----- 0.375 RESID 18 (G): 1.948 ----- ----- 0.208 ----- 0.667 RESID 19 (I): -2.231 ----- ----- -0.405 ----- 0.310 RESID 20 (L): 1.015 ----- ----- -0.169 ----- 0.426 RESID 21 (S): -1.456 ----- ----- 0.159 ----- 0.579 RESID 22 (F): -0.066 ----- ----- -0.360 ----- 0.336 RESID 23 (L): -2.244 ----- ----- -0.617 ----- 0.618 RESID 24 (V): 1.909 ----- ----- 0.452 ----- 0.891 RESID 25 (F): -2.352 ----- ----- -0.792 ----- 0.192 RESID 26 (F): -1.845 ----- ----- -1.627 ----- -0.244 RESID 27 (S): -0.914 ----- ----- 0.562 ----- -0.083 RESID 28 (A): 0.859 ----- ----- 0.538 ----- 0.938 RESID 29 (A): -2.817 ----- ----- 0.090 ----- 0.188 RESID 30 (W): -1.931 ----- ----- -0.291 ----- -0.520 RESID 31 (Y): -0.987 ----- ----- 0.326 ----- 0.813 RESID 32 (I): -1.639 ----- ----- 1.985 ----- 0.753 RESID 33 (K): 0.119 ----- ----- -0.048 ----- 0.074 RESID 34 (G): -1.743 ----- ----- -0.492 ----- -0.163 RESID 35 (R): -1.735 ----- ----- 0.072 ----- -0.259 RESID 36 (L): -4.058 ----- ----- -0.259 ----- -0.337 RESID 37 (A): -4.902 ----- ----- -0.095 ----- -0.161 RESID 39 (G): 0.724 ----- ----- -0.286 ----- -0.107 RESID 40 (A): -3.682 ----- ----- -2.090 ----- -0.088 RESID 41 (A): 1.926 ----- ----- 1.044 ----- 0.185 RESID 42 (Y): -4.612 ----- ----- -3.667 ----- -0.034 RESID 43 (A): 1.464 ----- ----- -2.046 ----- 0.019 RESID 44 (F): -1.584 ----- ----- -2.113 ----- 0.377 RESID 45 (Y): 0.877 ----- ----- -0.415 ----- 0.656 RESID 46 (G): -2.904 ----- ----- -1.328 ----- -0.126 RESID 47 (V): 1.877 ----- ----- 2.497 ----- 0.282 RESID 48 (W): -5.169 ----- ----- 0.228 ----- 0.426 RESID 49 (P): ----- ----- ----- 1.035 ----- ----- RESID 50 (L): -3.920 ----- ----- 0.836 ----- -0.059 RESID 51 (L): -2.478 ----- ----- 0.115 ----- 0.596 RESID 52 (L): -1.491 ----- ----- 0.252 ----- 0.639 RESID 53 (L): -3.561 ----- ----- -1.093 ----- 0.218 RESID 54 (L): -0.630 ----- ----- 0.653 ----- -0.015 RESID 55 (L): -2.801 ----- ----- -0.591 ----- 0.664 RESID 56 (A): -1.890 ----- ----- -2.423 ----- -0.556 RESID 57 (L): -2.163 ----- ----- 1.233 ----- 0.072 RESID 59 (P): ----- ----- ----- -1.289 ----- ----- RESID 60 (R): -0.227 ----- ----- -0.951 ----- -0.243 RESID 61 (A): 2.154 ----- ----- 0.748 ----- 0.766 RESID 62 (Y): -2.337 ----- ----- -1.449 ----- -0.509 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 57 Average Difference: 1.063 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 59 Average Difference: 0.426 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 57 Average Difference: -0.214 +/- 0.388 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 119.063 2.175 RESID 2 (L): CA 55.740 55.740 54.927 0.813 RESID 2 (L): H 8.866 8.866 8.113 0.753 RESID 3 (E): N 119.669 119.669 119.021 0.648 RESID 3 (E): CA 56.800 56.800 57.392 -0.592 RESID 3 (E): H 8.812 8.812 8.740 0.072 RESID 4 (N): N 117.251 117.251 116.453 0.798 RESID 4 (N): CA 53.610 53.610 54.331 -0.721 RESID 4 (N): H 8.318 8.318 7.812 0.506 RESID 5 (L): N 120.686 120.686 121.419 -0.733 RESID 5 (L): CA 55.880 55.880 57.753 -1.873 RESID 5 (L): H 8.104 8.104 7.535 0.569 RESID 6 (V): N 118.674 118.674 118.986 -0.312 RESID 6 (V): CA 63.560 63.560 66.124 -2.564 RESID 6 (V): H 7.955 7.955 7.387 0.568 RESID 7 (V): N 120.217 120.217 119.423 0.794 RESID 7 (V): CA 63.330 63.330 66.546 -3.216 RESID 7 (V): H 7.929 7.929 7.896 0.033 RESID 8 (L): N 121.924 121.924 120.701 1.223 RESID 8 (L): CA 55.510 55.510 57.615 -2.105 RESID 8 (L): H 8.060 8.060 7.722 0.338 RESID 9 (N): N 118.024 118.024 117.589 0.435 RESID 9 (N): CA 53.560 53.560 56.277 -2.717 RESID 9 (N): H 8.256 8.256 8.409 -0.153 RESID 10 (A): N 123.164 123.164 122.274 0.890 RESID 10 (A): CA 53.330 53.330 54.585 -1.255 RESID 10 (A): H 8.372 8.372 8.214 0.158 RESID 11 (A): N 119.814 119.814 121.230 -1.416 RESID 11 (A): CA 53.420 53.420 54.781 -1.361 RESID 11 (A): H 8.272 8.272 8.177 0.095 RESID 12 (S): N 113.158 113.158 114.354 -1.196 RESID 12 (S): CA 60.400 60.400 61.682 -1.282 RESID 12 (S): H 8.090 8.090 7.799 0.291 RESID 13 (V): N 119.626 119.626 119.783 -0.157 RESID 13 (V): CA 63.380 63.380 63.757 -0.377 RESID 13 (V): H 7.946 7.946 8.068 -0.122 RESID 14 (A): N 123.520 123.520 121.176 2.344 RESID 14 (A): CA 53.150 53.150 54.229 -1.079 RESID 14 (A): H 8.189 8.189 8.259 -0.070 RESID 15 (G): N 106.080 106.080 104.305 1.775 RESID 15 (G): CA 45.230 45.230 44.921 0.309 RESID 15 (G): H 8.290 8.290 7.830 0.460 RESID 16 (A): N 123.019 123.019 123.666 -0.647 RESID 16 (A): CA 53.280 53.280 54.248 -0.968 RESID 16 (A): H 8.343 8.343 8.358 -0.015 RESID 17 (H): N 115.511 115.511 115.080 0.431 RESID 17 (H): CA 57.080 57.080 54.710 2.370 RESID 17 (H): H 8.626 8.626 7.874 0.752 RESID 18 (G): N 109.241 109.241 109.843 -0.602 RESID 18 (G): CA 46.480 46.480 47.115 -0.635 RESID 18 (G): H 8.542 8.542 7.804 0.738 RESID 19 (I): N 120.602 120.602 121.658 -1.056 RESID 19 (I): CA 63.560 63.560 62.861 0.699 RESID 19 (I): H 8.379 8.379 7.672 0.707 RESID 20 (L): N 120.271 120.271 119.068 1.203 RESID 20 (L): CA 58.100 58.100 57.948 0.152 RESID 20 (L): H 8.447 8.447 7.734 0.713 RESID 21 (S): N 114.238 114.238 115.619 -1.381 RESID 21 (S): CA 62.360 62.360 61.861 0.499 RESID 21 (S): H 8.288 8.288 8.125 0.163 RESID 22 (F): N 120.907 120.907 120.655 0.252 RESID 22 (F): CA 61.670 61.670 61.450 0.220 RESID 22 (F): H 8.199 8.199 7.791 0.408 RESID 23 (L): N 118.536 118.536 120.335 -1.799 RESID 23 (L): CA 57.960 57.960 58.635 -0.675 RESID 23 (L): H 8.613 8.613 7.834 0.779 RESID 24 (V): N 120.897 120.897 118.293 2.604 RESID 24 (V): CA 66.990 66.990 66.178 0.812 RESID 24 (V): H 8.651 8.651 7.297 1.354 RESID 25 (F): N 119.495 119.495 121.968 -2.473 RESID 25 (F): CA 61.620 61.620 61.203 0.417 RESID 25 (F): H 8.372 8.372 8.174 0.198 RESID 26 (F): N 117.500 117.500 120.340 -2.840 RESID 26 (F): CA 61.480 61.480 60.481 0.999 RESID 26 (F): H 8.990 8.990 9.444 -0.454 RESID 27 (S): N 114.828 114.828 116.128 -1.300 RESID 27 (S): CA 62.680 62.680 61.160 1.520 RESID 27 (S): H 8.332 8.332 7.941 0.391 RESID 28 (A): N 123.714 123.714 123.003 0.711 RESID 28 (A): CA 54.860 54.860 54.287 0.573 RESID 28 (A): H 8.370 8.370 7.483 0.887 RESID 29 (A): N 119.273 119.273 121.782 -2.509 RESID 29 (A): CA 54.530 54.530 54.806 -0.277 RESID 29 (A): H 8.309 8.309 7.664 0.645 RESID 30 (W): N 118.586 118.586 118.496 0.090 RESID 30 (W): CA 60.280 60.280 61.752 -1.472 RESID 30 (W): H 8.493 8.493 8.487 0.006 RESID 31 (Y): N 119.618 119.618 116.803 2.815 RESID 31 (Y): CA 61.110 61.110 61.275 -0.165 RESID 31 (Y): H 8.448 8.448 8.015 0.433 RESID 32 (I): N 117.717 117.717 118.478 -0.761 RESID 32 (I): CA 64.120 64.120 64.259 -0.139 RESID 32 (I): H 8.398 8.398 8.022 0.376 RESID 33 (K): N 119.439 119.439 118.406 1.033 RESID 33 (K): CA 58.290 58.290 58.110 0.180 RESID 33 (K): H 8.170 8.170 8.352 -0.182 RESID 34 (G): N 105.462 105.462 105.598 -0.136 RESID 34 (G): CA 45.460 45.460 45.938 -0.478 RESID 34 (G): H 7.886 7.886 8.067 -0.181 RESID 35 (R): N 118.092 118.092 118.194 -0.102 RESID 35 (R): CA 55.460 55.460 55.616 -0.156 RESID 35 (R): H 7.702 7.702 8.287 -0.585 RESID 36 (L): N 119.012 119.012 118.881 0.131 RESID 36 (L): CA 54.400 54.400 55.218 -0.818 RESID 36 (L): H 7.676 7.676 7.618 0.058 RESID 37 (A): N 124.067 124.067 122.561 1.506 RESID 37 (A): CA 50.140 50.140 51.273 -1.133 RESID 37 (A): H 8.133 8.133 8.272 -0.139 RESID 39 (G): N 108.143 108.143 112.348 -4.205 RESID 39 (G): CA 45.230 45.230 45.313 -0.083 RESID 39 (G): H 8.582 8.582 8.525 0.057 RESID 40 (A): N 123.368 123.368 127.165 -3.797 RESID 40 (A): CA 52.500 52.500 54.146 -1.646 RESID 40 (A): H 8.007 8.007 8.553 -0.546 RESID 41 (A): N 121.434 121.434 121.561 -0.127 RESID 41 (A): CA 53.190 53.190 54.911 -1.721 RESID 41 (A): H 8.330 8.330 8.060 0.270 RESID 42 (Y): N 116.666 116.666 119.579 -2.913 RESID 42 (Y): CA 58.380 58.380 61.734 -3.354 RESID 42 (Y): H 7.939 7.939 8.003 -0.064 RESID 43 (A): N 122.521 122.521 119.938 2.583 RESID 43 (A): CA 53.150 53.150 54.493 -1.343 RESID 43 (A): H 8.029 8.029 7.629 0.400 RESID 44 (F): N 116.483 116.483 117.829 -1.346 RESID 44 (F): CA 58.790 58.790 60.732 -1.942 RESID 44 (F): H 8.071 8.071 8.554 -0.483 RESID 45 (Y): N 117.436 117.436 117.811 -0.375 RESID 45 (Y): CA 59.070 59.070 60.774 -1.704 RESID 45 (Y): H 7.986 7.986 7.938 0.048 RESID 46 (G): N 105.143 105.143 104.851 0.292 RESID 46 (G): CA 45.460 45.460 45.864 -0.404 RESID 46 (G): H 8.072 8.072 7.453 0.619 RESID 47 (V): N 114.672 114.672 121.216 -6.544 RESID 47 (V): CA 62.820 62.820 62.420 0.400 RESID 47 (V): H 7.914 7.914 7.566 0.348 RESID 48 (W): N 120.754 120.754 126.578 -5.824 RESID 48 (W): CA 61.900 61.900 60.471 1.429 RESID 48 (W): H 8.047 8.047 8.131 -0.084 RESID 49 (P): CA 65.830 65.830 65.896 -0.066 RESID 50 (L): N 113.896 113.896 117.355 -3.459 RESID 50 (L): CA 57.680 57.680 57.671 0.009 RESID 50 (L): H 7.205 7.205 8.151 -0.946 RESID 51 (L): N 117.594 117.594 119.696 -2.102 RESID 51 (L): CA 57.620 57.620 57.836 -0.216 RESID 51 (L): H 8.005 8.005 7.434 0.571 RESID 52 (L): N 116.078 116.078 117.777 -1.699 RESID 52 (L): CA 57.580 57.580 57.097 0.483 RESID 52 (L): H 7.992 7.992 7.633 0.359 RESID 53 (L): N 117.006 117.006 121.260 -4.254 RESID 53 (L): CA 56.750 56.750 58.330 -1.580 RESID 53 (L): H 7.719 7.719 7.708 0.011 RESID 54 (L): N 116.037 116.037 118.308 -2.271 RESID 54 (L): CA 57.500 57.500 57.122 0.378 RESID 54 (L): H 7.957 7.957 7.810 0.147 RESID 55 (L): N 115.858 115.858 119.132 -3.274 RESID 55 (L): CA 56.020 56.020 57.386 -1.365 RESID 55 (L): H 7.882 7.882 7.276 0.606 RESID 56 (A): N 119.026 119.026 117.101 1.925 RESID 56 (A): CA 51.990 51.990 52.054 -0.064 RESID 56 (A): H 7.828 7.828 7.533 0.295 RESID 57 (L): N 118.319 118.319 120.917 -2.598 RESID 57 (L): CA 53.330 53.330 51.597 1.733 RESID 57 (L): H 7.548 7.548 8.118 -0.570 RESID 59 (P): CA 63.610 63.610 65.403 -1.793 RESID 60 (R): N 117.573 117.573 116.631 0.942 RESID 60 (R): CA 56.110 56.110 57.444 -1.334 RESID 60 (R): H 8.170 8.170 8.259 -0.089 RESID 61 (A): N 122.434 122.434 119.252 3.182 RESID 61 (A): CA 52.450 52.450 50.270 2.179 RESID 61 (A): H 8.244 8.244 7.665 0.579 RESID 62 (Y): N 116.252 116.252 121.274 -5.022 RESID 62 (Y): CA 56.760 56.760 60.181 -3.421 RESID 62 (Y): H 7.796 7.796 8.651 -0.855 N HA C CA CB H RESID 3 (E): 0.648 ----- ----- -0.592 ----- 0.072 RESID 4 (N): 0.798 ----- ----- -0.721 ----- 0.506 RESID 5 (L): -0.733 ----- ----- -1.873 ----- 0.569 RESID 6 (V): -0.312 ----- ----- -2.564 ----- 0.568 RESID 7 (V): 0.794 ----- ----- -3.216 ----- 0.033 RESID 8 (L): 1.223 ----- ----- -2.105 ----- 0.338 RESID 9 (N): 0.435 ----- ----- -2.717 ----- -0.153 RESID 10 (A): 0.890 ----- ----- -1.255 ----- 0.158 RESID 11 (A): -1.416 ----- ----- -1.361 ----- 0.095 RESID 12 (S): -1.196 ----- ----- -1.282 ----- 0.291 RESID 13 (V): -0.157 ----- ----- -0.377 ----- -0.122 RESID 14 (A): 2.344 ----- ----- -1.079 ----- -0.070 RESID 15 (G): 1.775 ----- ----- 0.309 ----- 0.460 RESID 16 (A): -0.647 ----- ----- -0.968 ----- -0.015 RESID 17 (H): 0.431 ----- ----- 2.370 ----- 0.752 RESID 18 (G): -0.602 ----- ----- -0.635 ----- 0.738 RESID 19 (I): -1.056 ----- ----- 0.699 ----- 0.707 RESID 20 (L): 1.203 ----- ----- 0.152 ----- 0.713 RESID 21 (S): -1.381 ----- ----- 0.499 ----- 0.163 RESID 22 (F): 0.252 ----- ----- 0.220 ----- 0.408 RESID 23 (L): -1.799 ----- ----- -0.675 ----- 0.779 RESID 24 (V): 2.604 ----- ----- 0.812 ----- 1.354 RESID 25 (F): -2.473 ----- ----- 0.417 ----- 0.198 RESID 26 (F): -2.840 ----- ----- 0.999 ----- -0.454 RESID 27 (S): -1.300 ----- ----- 1.520 ----- 0.391 RESID 28 (A): 0.711 ----- ----- 0.573 ----- 0.887 RESID 29 (A): -2.509 ----- ----- -0.277 ----- 0.645 RESID 30 (W): 0.090 ----- ----- -1.472 ----- 0.006 RESID 31 (Y): 2.815 ----- ----- -0.165 ----- 0.433 RESID 32 (I): -0.761 ----- ----- -0.139 ----- 0.376 RESID 33 (K): 1.033 ----- ----- 0.180 ----- -0.182 RESID 34 (G): -0.136 ----- ----- -0.478 ----- -0.181 RESID 35 (R): -0.102 ----- ----- -0.156 ----- -0.585 RESID 36 (L): 0.131 ----- ----- -0.818 ----- 0.058 RESID 37 (A): 1.506 ----- ----- -1.133 ----- -0.139 RESID 39 (G): -4.205 ----- ----- -0.083 ----- 0.057 RESID 40 (A): -3.797 ----- ----- -1.646 ----- -0.546 RESID 41 (A): -0.127 ----- ----- -1.721 ----- 0.270 RESID 42 (Y): -2.913 ----- ----- -3.354 ----- -0.064 RESID 43 (A): 2.583 ----- ----- -1.343 ----- 0.400 RESID 44 (F): -1.346 ----- ----- -1.942 ----- -0.483 RESID 45 (Y): -0.375 ----- ----- -1.704 ----- 0.048 RESID 46 (G): 0.292 ----- ----- -0.404 ----- 0.619 RESID 47 (V): -6.544 ----- ----- 0.400 ----- 0.348 RESID 48 (W): -5.824 ----- ----- 1.429 ----- -0.084 RESID 49 (P): ----- ----- ----- -0.066 ----- ----- RESID 50 (L): -3.459 ----- ----- 0.009 ----- -0.946 RESID 51 (L): -2.102 ----- ----- -0.216 ----- 0.571 RESID 52 (L): -1.699 ----- ----- 0.483 ----- 0.359 RESID 53 (L): -4.254 ----- ----- -1.580 ----- 0.011 RESID 54 (L): -2.271 ----- ----- 0.378 ----- 0.147 RESID 55 (L): -3.274 ----- ----- -1.365 ----- 0.606 RESID 56 (A): 1.925 ----- ----- -0.064 ----- 0.295 RESID 57 (L): -2.598 ----- ----- 1.733 ----- -0.570 RESID 59 (P): ----- ----- ----- -1.793 ----- ----- RESID 60 (R): 0.942 ----- ----- -1.334 ----- -0.089 RESID 61 (A): 3.182 ----- ----- 2.179 ----- 0.579 RESID 62 (Y): -5.022 ----- ----- -3.421 ----- -0.855 DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 57 Average Difference: 0.675 +/- 2.203 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 59 Average Difference: 0.541 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 57 Average Difference: -0.197 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 121.457 -0.219 RESID 2 (L): CA 55.740 55.740 57.040 -1.300 RESID 2 (L): H 8.866 8.866 8.470 0.396 RESID 3 (E): N 119.669 119.669 117.240 2.429 RESID 3 (E): CA 56.800 56.800 58.405 -1.605 RESID 3 (E): H 8.812 8.812 8.843 -0.031 RESID 4 (N): N 117.251 117.251 115.598 1.653 RESID 4 (N): CA 53.610 53.610 53.249 0.361 RESID 4 (N): H 8.318 8.318 7.595 0.723 RESID 5 (L): N 120.686 120.686 120.637 0.049 RESID 5 (L): CA 55.880 55.880 57.044 -1.164 RESID 5 (L): H 8.104 8.104 8.026 0.078 RESID 6 (V): N 118.674 118.674 120.369 -1.695 RESID 6 (V): CA 63.560 63.560 65.926 -2.366 RESID 6 (V): H 7.955 7.955 7.634 0.321 RESID 7 (V): N 120.217 120.217 117.332 2.885 RESID 7 (V): CA 63.330 63.330 66.016 -2.686 RESID 7 (V): H 7.929 7.929 7.566 0.363 RESID 8 (L): N 121.924 121.924 122.955 -1.031 RESID 8 (L): CA 55.510 55.510 58.042 -2.532 RESID 8 (L): H 8.060 8.060 8.021 0.039 RESID 9 (N): N 118.024 118.024 117.685 0.339 RESID 9 (N): CA 53.560 53.560 56.322 -2.763 RESID 9 (N): H 8.256 8.256 7.917 0.339 RESID 10 (A): N 123.164 123.164 121.454 1.710 RESID 10 (A): CA 53.330 53.330 54.638 -1.308 RESID 10 (A): H 8.372 8.372 8.213 0.159 RESID 11 (A): N 119.814 119.814 121.573 -1.759 RESID 11 (A): CA 53.420 53.420 54.976 -1.556 RESID 11 (A): H 8.272 8.272 8.611 -0.339 RESID 12 (S): N 113.158 113.158 113.367 -0.209 RESID 12 (S): CA 60.400 60.400 61.184 -0.784 RESID 12 (S): H 8.090 8.090 7.901 0.189 RESID 13 (V): N 119.626 119.626 120.312 -0.686 RESID 13 (V): CA 63.380 63.380 64.656 -1.276 RESID 13 (V): H 7.946 7.946 7.397 0.549 RESID 14 (A): N 123.520 123.520 121.324 2.196 RESID 14 (A): CA 53.150 53.150 53.939 -0.789 RESID 14 (A): H 8.189 8.189 8.149 0.040 RESID 15 (G): N 106.080 106.080 104.035 2.045 RESID 15 (G): CA 45.230 45.230 44.897 0.333 RESID 15 (G): H 8.290 8.290 8.569 -0.279 RESID 16 (A): N 123.019 123.019 124.587 -1.568 RESID 16 (A): CA 53.280 53.280 54.065 -0.785 RESID 16 (A): H 8.343 8.343 7.842 0.501 RESID 17 (H): N 115.511 115.511 118.334 -2.823 RESID 17 (H): CA 57.080 57.080 59.580 -2.500 RESID 17 (H): H 8.626 8.626 9.059 -0.433 RESID 18 (G): N 109.241 109.241 107.964 1.277 RESID 18 (G): CA 46.480 46.480 45.998 0.482 RESID 18 (G): H 8.542 8.542 7.999 0.543 RESID 19 (I): N 120.602 120.602 122.822 -2.220 RESID 19 (I): CA 63.560 63.560 63.759 -0.199 RESID 19 (I): H 8.379 8.379 8.316 0.063 RESID 20 (L): N 120.271 120.271 120.874 -0.603 RESID 20 (L): CA 58.100 58.100 58.180 -0.080 RESID 20 (L): H 8.447 8.447 7.440 1.007 RESID 21 (S): N 114.238 114.238 115.941 -1.703 RESID 21 (S): CA 62.360 62.360 61.965 0.395 RESID 21 (S): H 8.288 8.288 8.239 0.049 RESID 22 (F): N 120.907 120.907 121.944 -1.037 RESID 22 (F): CA 61.670 61.670 62.166 -0.496 RESID 22 (F): H 8.199 8.199 7.657 0.542 RESID 23 (L): N 118.536 118.536 121.227 -2.691 RESID 23 (L): CA 57.960 57.960 58.324 -0.364 RESID 23 (L): H 8.613 8.613 8.045 0.568 RESID 24 (V): N 120.897 120.897 119.491 1.406 RESID 24 (V): CA 66.990 66.990 66.480 0.510 RESID 24 (V): H 8.651 8.651 8.223 0.428 RESID 25 (F): N 119.495 119.495 119.922 -0.427 RESID 25 (F): CA 61.620 61.620 62.744 -1.124 RESID 25 (F): H 8.372 8.372 8.153 0.219 RESID 26 (F): N 117.500 117.500 120.361 -2.861 RESID 26 (F): CA 61.480 61.480 61.949 -0.469 RESID 26 (F): H 8.990 8.990 9.209 -0.219 RESID 27 (S): N 114.828 114.828 115.873 -1.045 RESID 27 (S): CA 62.680 62.680 62.081 0.599 RESID 27 (S): H 8.332 8.332 8.846 -0.514 RESID 28 (A): N 123.714 123.714 122.515 1.199 RESID 28 (A): CA 54.860 54.860 54.495 0.365 RESID 28 (A): H 8.370 8.370 8.062 0.308 RESID 29 (A): N 119.273 119.273 122.552 -3.279 RESID 29 (A): CA 54.530 54.530 54.621 -0.091 RESID 29 (A): H 8.309 8.309 7.626 0.683 RESID 30 (W): N 118.586 118.586 120.098 -1.512 RESID 30 (W): CA 60.280 60.280 60.384 -0.104 RESID 30 (W): H 8.493 8.493 8.294 0.199 RESID 31 (Y): N 119.618 119.618 119.333 0.285 RESID 31 (Y): CA 61.110 61.110 61.060 0.050 RESID 31 (Y): H 8.448 8.448 7.588 0.860 RESID 32 (I): N 117.717 117.717 118.538 -0.821 RESID 32 (I): CA 64.120 64.120 63.637 0.483 RESID 32 (I): H 8.398 8.398 8.462 -0.064 RESID 33 (K): N 119.439 119.439 120.081 -0.642 RESID 33 (K): CA 58.290 58.290 57.076 1.214 RESID 33 (K): H 8.170 8.170 7.517 0.653 RESID 34 (G): N 105.462 105.462 104.279 1.183 RESID 34 (G): CA 45.460 45.460 44.665 0.795 RESID 34 (G): H 7.886 7.886 7.444 0.442 RESID 35 (R): N 118.092 118.092 120.780 -2.688 RESID 35 (R): CA 55.460 55.460 57.169 -1.709 RESID 35 (R): H 7.702 7.702 7.868 -0.166 RESID 36 (L): N 119.012 119.012 121.531 -2.519 RESID 36 (L): CA 54.400 54.400 54.183 0.217 RESID 36 (L): H 7.676 7.676 8.003 -0.327 RESID 37 (A): N 124.067 124.067 124.297 -0.230 RESID 37 (A): CA 50.140 50.140 50.312 -0.172 RESID 37 (A): H 8.133 8.133 8.426 -0.293 RESID 39 (G): N 108.143 108.143 108.697 -0.554 RESID 39 (G): CA 45.230 45.230 45.434 -0.204 RESID 39 (G): H 8.582 8.582 8.569 0.013 RESID 40 (A): N 123.368 123.368 126.934 -3.566 RESID 40 (A): CA 52.500 52.500 54.090 -1.590 RESID 40 (A): H 8.007 8.007 8.408 -0.401 RESID 41 (A): N 121.434 121.434 120.107 1.327 RESID 41 (A): CA 53.190 53.190 53.281 -0.091 RESID 41 (A): H 8.330 8.330 8.678 -0.348 RESID 42 (Y): N 116.666 116.666 118.375 -1.709 RESID 42 (Y): CA 58.380 58.380 59.959 -1.579 RESID 42 (Y): H 7.939 7.939 7.910 0.029 RESID 43 (A): N 122.521 122.521 122.427 0.094 RESID 43 (A): CA 53.150 53.150 54.203 -1.053 RESID 43 (A): H 8.029 8.029 7.845 0.184 RESID 44 (F): N 116.483 116.483 117.674 -1.191 RESID 44 (F): CA 58.790 58.790 58.293 0.497 RESID 44 (F): H 8.071 8.071 8.412 -0.341 RESID 45 (Y): N 117.436 117.436 121.199 -3.763 RESID 45 (Y): CA 59.070 59.070 60.359 -1.289 RESID 45 (Y): H 7.986 7.986 8.133 -0.147 RESID 46 (G): N 105.143 105.143 105.173 -0.030 RESID 46 (G): CA 45.460 45.460 45.406 0.054 RESID 46 (G): H 8.072 8.072 7.684 0.388 RESID 47 (V): N 114.672 114.672 119.751 -5.079 RESID 47 (V): CA 62.820 62.820 62.253 0.567 RESID 47 (V): H 7.914 7.914 7.988 -0.074 RESID 48 (W): N 120.754 120.754 120.292 0.462 RESID 48 (W): CA 61.900 61.900 59.152 2.748 RESID 48 (W): H 8.047 8.047 7.356 0.691 RESID 49 (P): CA 65.830 65.830 63.058 2.772 RESID 50 (L): N 113.896 113.896 119.448 -5.552 RESID 50 (L): CA 57.680 57.680 56.945 0.735 RESID 50 (L): H 7.205 7.205 7.453 -0.248 RESID 51 (L): N 117.594 117.594 118.315 -0.721 RESID 51 (L): CA 57.620 57.620 56.579 1.041 RESID 51 (L): H 8.005 8.005 7.483 0.522 RESID 52 (L): N 116.078 116.078 120.266 -4.188 RESID 52 (L): CA 57.580 57.580 57.569 0.011 RESID 52 (L): H 7.992 7.992 7.735 0.257 RESID 53 (L): N 117.006 117.006 117.413 -0.407 RESID 53 (L): CA 56.750 56.750 56.714 0.036 RESID 53 (L): H 7.719 7.719 7.381 0.338 RESID 54 (L): N 116.037 116.037 120.087 -4.050 RESID 54 (L): CA 57.500 57.500 58.374 -0.874 RESID 54 (L): H 7.957 7.957 7.397 0.560 RESID 55 (L): N 115.858 115.858 117.922 -2.064 RESID 55 (L): CA 56.020 56.020 57.771 -1.751 RESID 55 (L): H 7.882 7.882 7.471 0.411 RESID 56 (A): N 119.026 119.026 117.640 1.386 RESID 56 (A): CA 51.990 51.990 52.862 -0.872 RESID 56 (A): H 7.828 7.828 7.755 0.073 RESID 57 (L): N 118.319 118.319 118.387 -0.068 RESID 57 (L): CA 53.330 53.330 51.260 2.070 RESID 57 (L): H 7.548 7.548 7.341 0.207 RESID 59 (P): CA 63.610 63.610 65.112 -1.502 RESID 60 (R): N 117.573 117.573 117.365 0.208 RESID 60 (R): CA 56.110 56.110 57.187 -1.077 RESID 60 (R): H 8.170 8.170 8.103 0.067 RESID 61 (A): N 122.434 122.434 119.962 2.472 RESID 61 (A): CA 52.450 52.450 51.104 1.346 RESID 61 (A): H 8.244 8.244 7.824 0.420 RESID 62 (Y): N 116.252 116.252 114.007 2.245 RESID 62 (Y): CA 56.760 56.760 56.990 -0.231 RESID 62 (Y): H 7.796 7.796 7.572 0.224 N HA C CA CB H RESID 3 (E): 2.429 ----- ----- -1.605 ----- -0.031 RESID 4 (N): 1.653 ----- ----- 0.361 ----- 0.723 RESID 5 (L): 0.049 ----- ----- -1.164 ----- 0.078 RESID 6 (V): -1.695 ----- ----- -2.366 ----- 0.321 RESID 7 (V): 2.885 ----- ----- -2.686 ----- 0.363 RESID 8 (L): -1.031 ----- ----- -2.532 ----- 0.039 RESID 9 (N): 0.339 ----- ----- -2.763 ----- 0.339 RESID 10 (A): 1.710 ----- ----- -1.308 ----- 0.159 RESID 11 (A): -1.759 ----- ----- -1.556 ----- -0.339 RESID 12 (S): -0.209 ----- ----- -0.784 ----- 0.189 RESID 13 (V): -0.686 ----- ----- -1.276 ----- 0.549 RESID 14 (A): 2.196 ----- ----- -0.789 ----- 0.040 RESID 15 (G): 2.045 ----- ----- 0.333 ----- -0.279 RESID 16 (A): -1.568 ----- ----- -0.785 ----- 0.501 RESID 17 (H): -2.823 ----- ----- -2.500 ----- -0.433 RESID 18 (G): 1.277 ----- ----- 0.482 ----- 0.543 RESID 19 (I): -2.220 ----- ----- -0.199 ----- 0.063 RESID 20 (L): -0.603 ----- ----- -0.080 ----- 1.007 RESID 21 (S): -1.703 ----- ----- 0.395 ----- 0.049 RESID 22 (F): -1.037 ----- ----- -0.496 ----- 0.542 RESID 23 (L): -2.691 ----- ----- -0.364 ----- 0.568 RESID 24 (V): 1.406 ----- ----- 0.510 ----- 0.428 RESID 25 (F): -0.427 ----- ----- -1.124 ----- 0.219 RESID 26 (F): -2.861 ----- ----- -0.469 ----- -0.219 RESID 27 (S): -1.045 ----- ----- 0.599 ----- -0.514 RESID 28 (A): 1.199 ----- ----- 0.365 ----- 0.308 RESID 29 (A): -3.279 ----- ----- -0.091 ----- 0.683 RESID 30 (W): -1.512 ----- ----- -0.104 ----- 0.199 RESID 31 (Y): 0.285 ----- ----- 0.050 ----- 0.860 RESID 32 (I): -0.821 ----- ----- 0.483 ----- -0.064 RESID 33 (K): -0.642 ----- ----- 1.214 ----- 0.653 RESID 34 (G): 1.183 ----- ----- 0.795 ----- 0.442 RESID 35 (R): -2.688 ----- ----- -1.709 ----- -0.166 RESID 36 (L): -2.519 ----- ----- 0.217 ----- -0.327 RESID 37 (A): -0.230 ----- ----- -0.172 ----- -0.293 RESID 39 (G): -0.554 ----- ----- -0.204 ----- 0.013 RESID 40 (A): -3.566 ----- ----- -1.590 ----- -0.401 RESID 41 (A): 1.327 ----- ----- -0.091 ----- -0.348 RESID 42 (Y): -1.709 ----- ----- -1.579 ----- 0.029 RESID 43 (A): 0.094 ----- ----- -1.053 ----- 0.184 RESID 44 (F): -1.191 ----- ----- 0.497 ----- -0.341 RESID 45 (Y): -3.763 ----- ----- -1.289 ----- -0.147 RESID 46 (G): -0.030 ----- ----- 0.054 ----- 0.388 RESID 47 (V): -5.079 ----- ----- 0.567 ----- -0.074 RESID 48 (W): 0.462 ----- ----- 2.748 ----- 0.691 RESID 49 (P): ----- ----- ----- 2.772 ----- ----- RESID 50 (L): -5.552 ----- ----- 0.735 ----- -0.248 RESID 51 (L): -0.721 ----- ----- 1.041 ----- 0.522 RESID 52 (L): -4.188 ----- ----- 0.011 ----- 0.257 RESID 53 (L): -0.407 ----- ----- 0.036 ----- 0.338 RESID 54 (L): -4.050 ----- ----- -0.874 ----- 0.560 RESID 55 (L): -2.064 ----- ----- -1.751 ----- 0.411 RESID 56 (A): 1.386 ----- ----- -0.872 ----- 0.073 RESID 57 (L): -0.068 ----- ----- 2.070 ----- 0.207 RESID 59 (P): ----- ----- ----- -1.502 ----- ----- RESID 60 (R): 0.208 ----- ----- -1.077 ----- 0.067 RESID 61 (A): 2.472 ----- ----- 1.346 ----- 0.420 RESID 62 (Y): 2.245 ----- ----- -0.231 ----- 0.224 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 57 Average Difference: 0.708 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 59 Average Difference: 0.384 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 57 Average Difference: -0.183 +/- 0.357 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 123.722 -2.484 RESID 2 (L): CA 55.740 55.740 54.522 1.218 RESID 2 (L): H 8.866 8.866 8.104 0.762 RESID 3 (E): N 119.669 119.669 122.648 -2.979 RESID 3 (E): CA 56.800 56.800 58.851 -2.051 RESID 3 (E): H 8.812 8.812 8.952 -0.140 RESID 4 (N): N 117.251 117.251 116.954 0.297 RESID 4 (N): CA 53.610 53.610 55.291 -1.681 RESID 4 (N): H 8.318 8.318 8.154 0.164 RESID 5 (L): N 120.686 120.686 120.061 0.625 RESID 5 (L): CA 55.880 55.880 57.671 -1.791 RESID 5 (L): H 8.104 8.104 8.237 -0.133 RESID 6 (V): N 118.674 118.674 118.426 0.248 RESID 6 (V): CA 63.560 63.560 66.326 -2.765 RESID 6 (V): H 7.955 7.955 7.628 0.327 RESID 7 (V): N 120.217 120.217 118.051 2.166 RESID 7 (V): CA 63.330 63.330 64.278 -0.948 RESID 7 (V): H 7.929 7.929 7.334 0.595 RESID 8 (L): N 121.924 121.924 121.913 0.011 RESID 8 (L): CA 55.510 55.510 58.290 -2.780 RESID 8 (L): H 8.060 8.060 8.842 -0.782 RESID 9 (N): N 118.024 118.024 116.912 1.112 RESID 9 (N): CA 53.560 53.560 55.711 -2.151 RESID 9 (N): H 8.256 8.256 7.870 0.386 RESID 10 (A): N 123.164 123.164 122.256 0.908 RESID 10 (A): CA 53.330 53.330 53.793 -0.463 RESID 10 (A): H 8.372 8.372 7.633 0.739 RESID 11 (A): N 119.814 119.814 121.813 -1.999 RESID 11 (A): CA 53.420 53.420 55.308 -1.888 RESID 11 (A): H 8.272 8.272 8.056 0.216 RESID 12 (S): N 113.158 113.158 115.278 -2.120 RESID 12 (S): CA 60.400 60.400 61.649 -1.249 RESID 12 (S): H 8.090 8.090 7.924 0.166 RESID 13 (V): N 119.626 119.626 120.772 -1.146 RESID 13 (V): CA 63.380 63.380 65.271 -1.891 RESID 13 (V): H 7.946 7.946 7.499 0.447 RESID 14 (A): N 123.520 123.520 119.673 3.847 RESID 14 (A): CA 53.150 53.150 53.403 -0.253 RESID 14 (A): H 8.189 8.189 7.986 0.203 RESID 15 (G): N 106.080 106.080 104.239 1.841 RESID 15 (G): CA 45.230 45.230 45.270 -0.040 RESID 15 (G): H 8.290 8.290 8.150 0.140 RESID 16 (A): N 123.019 123.019 125.044 -2.025 RESID 16 (A): CA 53.280 53.280 54.695 -1.415 RESID 16 (A): H 8.343 8.343 7.602 0.741 RESID 17 (H): N 115.511 115.511 119.286 -3.775 RESID 17 (H): CA 57.080 57.080 57.843 -0.763 RESID 17 (H): H 8.626 8.626 8.791 -0.165 RESID 18 (G): N 109.241 109.241 107.953 1.288 RESID 18 (G): CA 46.480 46.480 46.465 0.015 RESID 18 (G): H 8.542 8.542 8.164 0.378 RESID 19 (I): N 120.602 120.602 121.957 -1.355 RESID 19 (I): CA 63.560 63.560 63.818 -0.258 RESID 19 (I): H 8.379 8.379 7.693 0.686 RESID 20 (L): N 120.271 120.271 119.784 0.487 RESID 20 (L): CA 58.100 58.100 58.011 0.089 RESID 20 (L): H 8.447 8.447 7.534 0.913 RESID 21 (S): N 114.238 114.238 115.027 -0.789 RESID 21 (S): CA 62.360 62.360 61.524 0.836 RESID 21 (S): H 8.288 8.288 7.749 0.539 RESID 22 (F): N 120.907 120.907 122.476 -1.569 RESID 22 (F): CA 61.670 61.670 59.585 2.085 RESID 22 (F): H 8.199 8.199 7.688 0.511 RESID 23 (L): N 118.536 118.536 121.810 -3.274 RESID 23 (L): CA 57.960 57.960 58.127 -0.168 RESID 23 (L): H 8.613 8.613 7.828 0.785 RESID 24 (V): N 120.897 120.897 118.091 2.806 RESID 24 (V): CA 66.990 66.990 65.314 1.676 RESID 24 (V): H 8.651 8.651 7.246 1.405 RESID 25 (F): N 119.495 119.495 120.780 -1.285 RESID 25 (F): CA 61.620 61.620 60.952 0.668 RESID 25 (F): H 8.372 8.372 7.140 1.232 RESID 26 (F): N 117.500 117.500 120.011 -2.511 RESID 26 (F): CA 61.480 61.480 60.915 0.565 RESID 26 (F): H 8.990 8.990 8.005 0.985 RESID 27 (S): N 114.828 114.828 115.738 -0.910 RESID 27 (S): CA 62.680 62.680 60.846 1.834 RESID 27 (S): H 8.332 8.332 7.872 0.460 RESID 28 (A): N 123.714 123.714 123.300 0.414 RESID 28 (A): CA 54.860 54.860 54.083 0.777 RESID 28 (A): H 8.370 8.370 7.265 1.105 RESID 29 (A): N 119.273 119.273 121.324 -2.051 RESID 29 (A): CA 54.530 54.530 54.875 -0.345 RESID 29 (A): H 8.309 8.309 8.164 0.145 RESID 30 (W): N 118.586 118.586 118.396 0.190 RESID 30 (W): CA 60.280 60.280 59.771 0.509 RESID 30 (W): H 8.493 8.493 7.602 0.891 RESID 31 (Y): N 119.618 119.618 120.242 -0.624 RESID 31 (Y): CA 61.110 61.110 61.400 -0.290 RESID 31 (Y): H 8.448 8.448 7.505 0.943 RESID 32 (I): N 117.717 117.717 117.790 -0.073 RESID 32 (I): CA 64.120 64.120 63.970 0.150 RESID 32 (I): H 8.398 8.398 7.568 0.830 RESID 33 (K): N 119.439 119.439 118.407 1.032 RESID 33 (K): CA 58.290 58.290 57.731 0.559 RESID 33 (K): H 8.170 8.170 8.458 -0.288 RESID 34 (G): N 105.462 105.462 107.597 -2.135 RESID 34 (G): CA 45.460 45.460 45.726 -0.266 RESID 34 (G): H 7.886 7.886 8.428 -0.542 RESID 35 (R): N 118.092 118.092 118.097 -0.005 RESID 35 (R): CA 55.460 55.460 56.289 -0.829 RESID 35 (R): H 7.702 7.702 8.514 -0.812 RESID 36 (L): N 119.012 119.012 120.475 -1.463 RESID 36 (L): CA 54.400 54.400 54.026 0.374 RESID 36 (L): H 7.676 7.676 7.830 -0.154 RESID 37 (A): N 124.067 124.067 121.594 2.473 RESID 37 (A): CA 50.140 50.140 51.048 -0.908 RESID 37 (A): H 8.133 8.133 8.102 0.031 RESID 39 (G): N 108.143 108.143 110.439 -2.296 RESID 39 (G): CA 45.230 45.230 44.888 0.342 RESID 39 (G): H 8.582 8.582 8.375 0.207 RESID 40 (A): N 123.368 123.368 122.981 0.387 RESID 40 (A): CA 52.500 52.500 54.297 -1.797 RESID 40 (A): H 8.007 8.007 8.468 -0.461 RESID 41 (A): N 121.434 121.434 120.470 0.964 RESID 41 (A): CA 53.190 53.190 54.178 -0.988 RESID 41 (A): H 8.330 8.330 8.305 0.025 RESID 42 (Y): N 116.666 116.666 119.112 -2.446 RESID 42 (Y): CA 58.380 58.380 61.647 -3.267 RESID 42 (Y): H 7.939 7.939 8.005 -0.066 RESID 43 (A): N 122.521 122.521 122.191 0.330 RESID 43 (A): CA 53.150 53.150 54.884 -1.734 RESID 43 (A): H 8.029 8.029 7.718 0.311 RESID 44 (F): N 116.483 116.483 119.555 -3.072 RESID 44 (F): CA 58.790 58.790 60.949 -2.159 RESID 44 (F): H 8.071 8.071 8.029 0.042 RESID 45 (Y): N 117.436 117.436 118.737 -1.301 RESID 45 (Y): CA 59.070 59.070 60.114 -1.044 RESID 45 (Y): H 7.986 7.986 7.927 0.059 RESID 46 (G): N 105.143 105.143 108.256 -3.113 RESID 46 (G): CA 45.460 45.460 46.658 -1.198 RESID 46 (G): H 8.072 8.072 7.715 0.357 RESID 47 (V): N 114.672 114.672 120.594 -5.922 RESID 47 (V): CA 62.820 62.820 61.316 1.504 RESID 47 (V): H 7.914 7.914 7.413 0.501 RESID 48 (W): N 120.754 120.754 123.487 -2.733 RESID 48 (W): CA 61.900 61.900 60.648 1.252 RESID 48 (W): H 8.047 8.047 7.203 0.844 RESID 49 (P): CA 65.830 65.830 64.573 1.257 RESID 50 (L): N 113.896 113.896 117.662 -3.766 RESID 50 (L): CA 57.680 57.680 56.610 1.070 RESID 50 (L): H 7.205 7.205 7.230 -0.025 RESID 51 (L): N 117.594 117.594 120.955 -3.361 RESID 51 (L): CA 57.620 57.620 58.010 -0.390 RESID 51 (L): H 8.005 8.005 7.666 0.339 RESID 52 (L): N 116.078 116.078 119.314 -3.236 RESID 52 (L): CA 57.580 57.580 58.523 -0.942 RESID 52 (L): H 7.992 7.992 7.532 0.460 RESID 53 (L): N 117.006 117.006 118.031 -1.025 RESID 53 (L): CA 56.750 56.750 57.885 -1.135 RESID 53 (L): H 7.719 7.719 7.905 -0.186 RESID 54 (L): N 116.037 116.037 120.294 -4.257 RESID 54 (L): CA 57.500 57.500 58.057 -0.557 RESID 54 (L): H 7.957 7.957 7.728 0.229 RESID 55 (L): N 115.858 115.858 118.596 -2.738 RESID 55 (L): CA 56.020 56.020 57.291 -1.271 RESID 55 (L): H 7.882 7.882 8.150 -0.268 RESID 56 (A): N 119.026 119.026 117.877 1.149 RESID 56 (A): CA 51.990 51.990 53.571 -1.581 RESID 56 (A): H 7.828 7.828 8.255 -0.427 RESID 57 (L): N 118.319 118.319 118.260 0.059 RESID 57 (L): CA 53.330 53.330 52.111 1.219 RESID 57 (L): H 7.548 7.548 7.050 0.498 RESID 59 (P): CA 63.610 63.610 64.999 -1.389 RESID 60 (R): N 117.573 117.573 114.643 2.930 RESID 60 (R): CA 56.110 56.110 56.103 0.007 RESID 60 (R): H 8.170 8.170 8.184 -0.014 RESID 61 (A): N 122.434 122.434 123.746 -1.312 RESID 61 (A): CA 52.450 52.450 52.089 0.361 RESID 61 (A): H 8.244 8.244 7.385 0.859 RESID 62 (Y): N 116.252 116.252 123.360 -7.108 RESID 62 (Y): CA 56.760 56.760 57.080 -0.320 RESID 62 (Y): H 7.796 7.796 7.445 0.351 N HA C CA CB H RESID 3 (E): -2.979 ----- ----- -2.051 ----- -0.140 RESID 4 (N): 0.297 ----- ----- -1.681 ----- 0.164 RESID 5 (L): 0.625 ----- ----- -1.791 ----- -0.133 RESID 6 (V): 0.248 ----- ----- -2.765 ----- 0.327 RESID 7 (V): 2.166 ----- ----- -0.948 ----- 0.595 RESID 8 (L): 0.011 ----- ----- -2.780 ----- -0.782 RESID 9 (N): 1.112 ----- ----- -2.151 ----- 0.386 RESID 10 (A): 0.908 ----- ----- -0.463 ----- 0.739 RESID 11 (A): -1.999 ----- ----- -1.888 ----- 0.216 RESID 12 (S): -2.120 ----- ----- -1.249 ----- 0.166 RESID 13 (V): -1.146 ----- ----- -1.891 ----- 0.447 RESID 14 (A): 3.847 ----- ----- -0.253 ----- 0.203 RESID 15 (G): 1.841 ----- ----- -0.040 ----- 0.140 RESID 16 (A): -2.025 ----- ----- -1.415 ----- 0.741 RESID 17 (H): -3.775 ----- ----- -0.763 ----- -0.165 RESID 18 (G): 1.288 ----- ----- 0.015 ----- 0.378 RESID 19 (I): -1.355 ----- ----- -0.258 ----- 0.686 RESID 20 (L): 0.487 ----- ----- 0.089 ----- 0.913 RESID 21 (S): -0.789 ----- ----- 0.836 ----- 0.539 RESID 22 (F): -1.569 ----- ----- 2.085 ----- 0.511 RESID 23 (L): -3.274 ----- ----- -0.168 ----- 0.785 RESID 24 (V): 2.806 ----- ----- 1.676 ----- 1.405 RESID 25 (F): -1.285 ----- ----- 0.668 ----- 1.232 RESID 26 (F): -2.511 ----- ----- 0.565 ----- 0.985 RESID 27 (S): -0.910 ----- ----- 1.834 ----- 0.460 RESID 28 (A): 0.414 ----- ----- 0.777 ----- 1.105 RESID 29 (A): -2.051 ----- ----- -0.345 ----- 0.145 RESID 30 (W): 0.190 ----- ----- 0.509 ----- 0.891 RESID 31 (Y): -0.624 ----- ----- -0.290 ----- 0.943 RESID 32 (I): -0.073 ----- ----- 0.150 ----- 0.830 RESID 33 (K): 1.032 ----- ----- 0.559 ----- -0.288 RESID 34 (G): -2.135 ----- ----- -0.266 ----- -0.542 RESID 35 (R): -0.005 ----- ----- -0.829 ----- -0.812 RESID 36 (L): -1.463 ----- ----- 0.374 ----- -0.154 RESID 37 (A): 2.473 ----- ----- -0.908 ----- 0.031 RESID 39 (G): -2.296 ----- ----- 0.342 ----- 0.207 RESID 40 (A): 0.387 ----- ----- -1.797 ----- -0.461 RESID 41 (A): 0.964 ----- ----- -0.988 ----- 0.025 RESID 42 (Y): -2.446 ----- ----- -3.267 ----- -0.066 RESID 43 (A): 0.330 ----- ----- -1.734 ----- 0.311 RESID 44 (F): -3.072 ----- ----- -2.159 ----- 0.042 RESID 45 (Y): -1.301 ----- ----- -1.044 ----- 0.059 RESID 46 (G): -3.113 ----- ----- -1.198 ----- 0.357 RESID 47 (V): -5.922 ----- ----- 1.504 ----- 0.501 RESID 48 (W): -2.733 ----- ----- 1.252 ----- 0.844 RESID 49 (P): ----- ----- ----- 1.257 ----- ----- RESID 50 (L): -3.766 ----- ----- 1.070 ----- -0.025 RESID 51 (L): -3.361 ----- ----- -0.390 ----- 0.339 RESID 52 (L): -3.236 ----- ----- -0.942 ----- 0.460 RESID 53 (L): -1.025 ----- ----- -1.135 ----- -0.186 RESID 54 (L): -4.257 ----- ----- -0.557 ----- 0.229 RESID 55 (L): -2.738 ----- ----- -1.271 ----- -0.268 RESID 56 (A): 1.149 ----- ----- -1.581 ----- -0.427 RESID 57 (L): 0.059 ----- ----- 1.219 ----- 0.498 RESID 59 (P): ----- ----- ----- -1.389 ----- ----- RESID 60 (R): 2.930 ----- ----- 0.007 ----- -0.014 RESID 61 (A): -1.312 ----- ----- 0.361 ----- 0.859 RESID 62 (Y): -7.108 ----- ----- -0.320 ----- 0.351 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 57 Average Difference: 0.995 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 59 Average Difference: 0.451 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 57 Average Difference: -0.304 +/- 0.486 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 122.522 -1.284 RESID 2 (L): CA 55.740 55.740 54.583 1.157 RESID 2 (L): H 8.866 8.866 7.974 0.892 RESID 3 (E): N 119.669 119.669 120.567 -0.898 RESID 3 (E): CA 56.800 56.800 57.534 -0.734 RESID 3 (E): H 8.812 8.812 8.819 -0.007 RESID 4 (N): N 117.251 117.251 117.547 -0.296 RESID 4 (N): CA 53.610 53.610 53.507 0.103 RESID 4 (N): H 8.318 8.318 7.882 0.436 RESID 5 (L): N 120.686 120.686 120.327 0.359 RESID 5 (L): CA 55.880 55.880 56.558 -0.678 RESID 5 (L): H 8.104 8.104 8.360 -0.256 RESID 6 (V): N 118.674 118.674 120.535 -1.861 RESID 6 (V): CA 63.560 63.560 66.772 -3.212 RESID 6 (V): H 7.955 7.955 8.116 -0.161 RESID 7 (V): N 120.217 120.217 117.976 2.241 RESID 7 (V): CA 63.330 63.330 65.905 -2.575 RESID 7 (V): H 7.929 7.929 7.467 0.462 RESID 8 (L): N 121.924 121.924 121.546 0.378 RESID 8 (L): CA 55.510 55.510 58.020 -2.510 RESID 8 (L): H 8.060 8.060 7.802 0.258 RESID 9 (N): N 118.024 118.024 117.867 0.157 RESID 9 (N): CA 53.560 53.560 56.700 -3.140 RESID 9 (N): H 8.256 8.256 8.656 -0.400 RESID 10 (A): N 123.164 123.164 121.598 1.566 RESID 10 (A): CA 53.330 53.330 54.750 -1.420 RESID 10 (A): H 8.372 8.372 8.129 0.243 RESID 11 (A): N 119.814 119.814 121.334 -1.520 RESID 11 (A): CA 53.420 53.420 54.668 -1.248 RESID 11 (A): H 8.272 8.272 8.502 -0.230 RESID 12 (S): N 113.158 113.158 112.700 0.458 RESID 12 (S): CA 60.400 60.400 61.023 -0.622 RESID 12 (S): H 8.090 8.090 8.332 -0.242 RESID 13 (V): N 119.626 119.626 114.196 5.430 RESID 13 (V): CA 63.380 63.380 62.269 1.111 RESID 13 (V): H 7.946 7.946 7.197 0.749 RESID 14 (A): N 123.520 123.520 122.925 0.595 RESID 14 (A): CA 53.150 53.150 54.418 -1.268 RESID 14 (A): H 8.189 8.189 8.048 0.141 RESID 15 (G): N 106.080 106.080 104.980 1.100 RESID 15 (G): CA 45.230 45.230 45.195 0.035 RESID 15 (G): H 8.290 8.290 7.917 0.373 RESID 16 (A): N 123.019 123.019 126.681 -3.662 RESID 16 (A): CA 53.280 53.280 54.580 -1.300 RESID 16 (A): H 8.343 8.343 8.628 -0.285 RESID 17 (H): N 115.511 115.511 117.584 -2.073 RESID 17 (H): CA 57.080 57.080 58.810 -1.730 RESID 17 (H): H 8.626 8.626 8.839 -0.213 RESID 18 (G): N 109.241 109.241 108.481 0.760 RESID 18 (G): CA 46.480 46.480 47.162 -0.682 RESID 18 (G): H 8.542 8.542 8.289 0.253 RESID 19 (I): N 120.602 120.602 122.517 -1.915 RESID 19 (I): CA 63.560 63.560 62.669 0.891 RESID 19 (I): H 8.379 8.379 7.752 0.627 RESID 20 (L): N 120.271 120.271 118.403 1.868 RESID 20 (L): CA 58.100 58.100 57.663 0.438 RESID 20 (L): H 8.447 8.447 7.550 0.897 RESID 21 (S): N 114.238 114.238 116.470 -2.232 RESID 21 (S): CA 62.360 62.360 61.545 0.815 RESID 21 (S): H 8.288 8.288 8.017 0.271 RESID 22 (F): N 120.907 120.907 120.509 0.398 RESID 22 (F): CA 61.670 61.670 60.506 1.164 RESID 22 (F): H 8.199 8.199 8.286 -0.087 RESID 23 (L): N 118.536 118.536 121.727 -3.191 RESID 23 (L): CA 57.960 57.960 58.030 -0.070 RESID 23 (L): H 8.613 8.613 7.602 1.011 RESID 24 (V): N 120.897 120.897 118.590 2.307 RESID 24 (V): CA 66.990 66.990 64.564 2.426 RESID 24 (V): H 8.651 8.651 7.614 1.037 RESID 25 (F): N 119.495 119.495 119.428 0.067 RESID 25 (F): CA 61.620 61.620 62.150 -0.530 RESID 25 (F): H 8.372 8.372 7.615 0.757 RESID 26 (F): N 117.500 117.500 118.522 -1.022 RESID 26 (F): CA 61.480 61.480 61.392 0.088 RESID 26 (F): H 8.990 8.990 7.547 1.443 RESID 27 (S): N 114.828 114.828 114.939 -0.111 RESID 27 (S): CA 62.680 62.680 61.977 0.702 RESID 27 (S): H 8.332 8.332 8.043 0.289 RESID 28 (A): N 123.714 123.714 121.410 2.304 RESID 28 (A): CA 54.860 54.860 54.135 0.725 RESID 28 (A): H 8.370 8.370 7.405 0.965 RESID 29 (A): N 119.273 119.273 122.764 -3.491 RESID 29 (A): CA 54.530 54.530 54.724 -0.195 RESID 29 (A): H 8.309 8.309 8.418 -0.109 RESID 30 (W): N 118.586 118.586 118.275 0.311 RESID 30 (W): CA 60.280 60.280 60.526 -0.246 RESID 30 (W): H 8.493 8.493 8.591 -0.098 RESID 31 (Y): N 119.618 119.618 118.597 1.021 RESID 31 (Y): CA 61.110 61.110 61.863 -0.753 RESID 31 (Y): H 8.448 8.448 8.169 0.279 RESID 32 (I): N 117.717 117.717 117.151 0.566 RESID 32 (I): CA 64.120 64.120 64.064 0.057 RESID 32 (I): H 8.398 8.398 7.477 0.921 RESID 33 (K): N 119.439 119.439 120.237 -0.798 RESID 33 (K): CA 58.290 58.290 57.950 0.340 RESID 33 (K): H 8.170 8.170 8.488 -0.318 RESID 34 (G): N 105.462 105.462 105.867 -0.405 RESID 34 (G): CA 45.460 45.460 45.533 -0.073 RESID 34 (G): H 7.886 7.886 7.740 0.146 RESID 35 (R): N 118.092 118.092 121.315 -3.223 RESID 35 (R): CA 55.460 55.460 55.548 -0.088 RESID 35 (R): H 7.702 7.702 8.280 -0.578 RESID 36 (L): N 119.012 119.012 122.876 -3.864 RESID 36 (L): CA 54.400 54.400 54.514 -0.114 RESID 36 (L): H 7.676 7.676 7.741 -0.065 RESID 37 (A): N 124.067 124.067 128.654 -4.587 RESID 37 (A): CA 50.140 50.140 50.648 -0.508 RESID 37 (A): H 8.133 8.133 7.785 0.348 RESID 39 (G): N 108.143 108.143 110.823 -2.680 RESID 39 (G): CA 45.230 45.230 45.122 0.108 RESID 39 (G): H 8.582 8.582 7.828 0.754 RESID 40 (A): N 123.368 123.368 123.758 -0.390 RESID 40 (A): CA 52.500 52.500 52.746 -0.246 RESID 40 (A): H 8.007 8.007 8.384 -0.377 RESID 41 (A): N 121.434 121.434 121.495 -0.061 RESID 41 (A): CA 53.190 53.190 54.098 -0.908 RESID 41 (A): H 8.330 8.330 8.353 -0.023 RESID 42 (Y): N 116.666 116.666 119.255 -2.589 RESID 42 (Y): CA 58.380 58.380 61.231 -2.851 RESID 42 (Y): H 7.939 7.939 7.743 0.196 RESID 43 (A): N 122.521 122.521 122.095 0.426 RESID 43 (A): CA 53.150 53.150 54.943 -1.793 RESID 43 (A): H 8.029 8.029 7.964 0.065 RESID 44 (F): N 116.483 116.483 117.808 -1.325 RESID 44 (F): CA 58.790 58.790 61.535 -2.745 RESID 44 (F): H 8.071 8.071 7.671 0.400 RESID 45 (Y): N 117.436 117.436 118.442 -1.006 RESID 45 (Y): CA 59.070 59.070 60.069 -0.999 RESID 45 (Y): H 7.986 7.986 8.210 -0.224 RESID 46 (G): N 105.143 105.143 110.026 -4.883 RESID 46 (G): CA 45.460 45.460 47.217 -1.756 RESID 46 (G): H 8.072 8.072 8.225 -0.153 RESID 47 (V): N 114.672 114.672 114.011 0.661 RESID 47 (V): CA 62.820 62.820 59.764 3.056 RESID 47 (V): H 7.914 7.914 7.638 0.276 RESID 48 (W): N 120.754 120.754 125.279 -4.525 RESID 48 (W): CA 61.900 61.900 61.697 0.203 RESID 48 (W): H 8.047 8.047 7.716 0.331 RESID 49 (P): CA 65.830 65.830 65.493 0.337 RESID 50 (L): N 113.896 113.896 116.545 -2.649 RESID 50 (L): CA 57.680 57.680 57.059 0.621 RESID 50 (L): H 7.205 7.205 7.353 -0.148 RESID 51 (L): N 117.594 117.594 118.412 -0.818 RESID 51 (L): CA 57.620 57.620 54.821 2.800 RESID 51 (L): H 8.005 8.005 7.607 0.398 RESID 52 (L): N 116.078 116.078 121.781 -5.703 RESID 52 (L): CA 57.580 57.580 57.527 0.053 RESID 52 (L): H 7.992 7.992 7.359 0.633 RESID 53 (L): N 117.006 117.006 117.441 -0.435 RESID 53 (L): CA 56.750 56.750 57.083 -0.333 RESID 53 (L): H 7.719 7.719 8.173 -0.454 RESID 54 (L): N 116.037 116.037 121.139 -5.102 RESID 54 (L): CA 57.500 57.500 57.737 -0.237 RESID 54 (L): H 7.957 7.957 7.344 0.613 RESID 55 (L): N 115.858 115.858 118.814 -2.956 RESID 55 (L): CA 56.020 56.020 57.993 -1.973 RESID 55 (L): H 7.882 7.882 7.630 0.252 RESID 56 (A): N 119.026 119.026 119.566 -0.540 RESID 56 (A): CA 51.990 51.990 53.996 -2.006 RESID 56 (A): H 7.828 7.828 7.573 0.255 RESID 57 (L): N 118.319 118.319 118.195 0.124 RESID 57 (L): CA 53.330 53.330 52.696 0.634 RESID 57 (L): H 7.548 7.548 7.768 -0.220 RESID 59 (P): CA 63.610 63.610 65.153 -1.543 RESID 60 (R): N 117.573 117.573 116.682 0.891 RESID 60 (R): CA 56.110 56.110 57.639 -1.529 RESID 60 (R): H 8.170 8.170 8.467 -0.297 RESID 61 (A): N 122.434 122.434 119.701 2.733 RESID 61 (A): CA 52.450 52.450 50.979 1.471 RESID 61 (A): H 8.244 8.244 7.680 0.564 RESID 62 (Y): N 116.252 116.252 112.988 3.264 RESID 62 (Y): CA 56.760 56.760 56.620 0.140 RESID 62 (Y): H 7.796 7.796 7.670 0.126 N HA C CA CB H RESID 3 (E): -0.898 ----- ----- -0.734 ----- -0.007 RESID 4 (N): -0.296 ----- ----- 0.103 ----- 0.436 RESID 5 (L): 0.359 ----- ----- -0.678 ----- -0.256 RESID 6 (V): -1.861 ----- ----- -3.212 ----- -0.161 RESID 7 (V): 2.241 ----- ----- -2.575 ----- 0.462 RESID 8 (L): 0.378 ----- ----- -2.510 ----- 0.258 RESID 9 (N): 0.157 ----- ----- -3.140 ----- -0.400 RESID 10 (A): 1.566 ----- ----- -1.420 ----- 0.243 RESID 11 (A): -1.520 ----- ----- -1.248 ----- -0.230 RESID 12 (S): 0.458 ----- ----- -0.622 ----- -0.242 RESID 13 (V): 5.430 ----- ----- 1.111 ----- 0.749 RESID 14 (A): 0.595 ----- ----- -1.268 ----- 0.141 RESID 15 (G): 1.100 ----- ----- 0.035 ----- 0.373 RESID 16 (A): -3.662 ----- ----- -1.300 ----- -0.285 RESID 17 (H): -2.073 ----- ----- -1.730 ----- -0.213 RESID 18 (G): 0.760 ----- ----- -0.682 ----- 0.253 RESID 19 (I): -1.915 ----- ----- 0.891 ----- 0.627 RESID 20 (L): 1.868 ----- ----- 0.438 ----- 0.897 RESID 21 (S): -2.232 ----- ----- 0.815 ----- 0.271 RESID 22 (F): 0.398 ----- ----- 1.164 ----- -0.087 RESID 23 (L): -3.191 ----- ----- -0.070 ----- 1.011 RESID 24 (V): 2.307 ----- ----- 2.426 ----- 1.037 RESID 25 (F): 0.067 ----- ----- -0.530 ----- 0.757 RESID 26 (F): -1.022 ----- ----- 0.088 ----- 1.443 RESID 27 (S): -0.111 ----- ----- 0.702 ----- 0.289 RESID 28 (A): 2.304 ----- ----- 0.725 ----- 0.965 RESID 29 (A): -3.491 ----- ----- -0.195 ----- -0.109 RESID 30 (W): 0.311 ----- ----- -0.246 ----- -0.098 RESID 31 (Y): 1.021 ----- ----- -0.753 ----- 0.279 RESID 32 (I): 0.566 ----- ----- 0.057 ----- 0.921 RESID 33 (K): -0.798 ----- ----- 0.340 ----- -0.318 RESID 34 (G): -0.405 ----- ----- -0.073 ----- 0.146 RESID 35 (R): -3.223 ----- ----- -0.088 ----- -0.578 RESID 36 (L): -3.864 ----- ----- -0.114 ----- -0.065 RESID 37 (A): -4.587 ----- ----- -0.508 ----- 0.348 RESID 39 (G): -2.680 ----- ----- 0.108 ----- 0.754 RESID 40 (A): -0.390 ----- ----- -0.246 ----- -0.377 RESID 41 (A): -0.061 ----- ----- -0.908 ----- -0.023 RESID 42 (Y): -2.589 ----- ----- -2.851 ----- 0.196 RESID 43 (A): 0.426 ----- ----- -1.793 ----- 0.065 RESID 44 (F): -1.325 ----- ----- -2.745 ----- 0.400 RESID 45 (Y): -1.006 ----- ----- -0.999 ----- -0.224 RESID 46 (G): -4.883 ----- ----- -1.756 ----- -0.153 RESID 47 (V): 0.661 ----- ----- 3.056 ----- 0.276 RESID 48 (W): -4.525 ----- ----- 0.203 ----- 0.331 RESID 49 (P): ----- ----- ----- 0.337 ----- ----- RESID 50 (L): -2.649 ----- ----- 0.621 ----- -0.148 RESID 51 (L): -0.818 ----- ----- 2.800 ----- 0.398 RESID 52 (L): -5.703 ----- ----- 0.053 ----- 0.633 RESID 53 (L): -0.435 ----- ----- -0.333 ----- -0.454 RESID 54 (L): -5.102 ----- ----- -0.237 ----- 0.613 RESID 55 (L): -2.956 ----- ----- -1.973 ----- 0.252 RESID 56 (A): -0.540 ----- ----- -2.006 ----- 0.255 RESID 57 (L): 0.124 ----- ----- 0.634 ----- -0.220 RESID 59 (P): ----- ----- ----- -1.543 ----- ----- RESID 60 (R): 0.891 ----- ----- -1.529 ----- -0.297 RESID 61 (A): 2.733 ----- ----- 1.471 ----- 0.564 RESID 62 (Y): 3.264 ----- ----- 0.140 ----- 0.126 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 57 Average Difference: 0.739 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 59 Average Difference: 0.392 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 57 Average Difference: -0.223 +/- 0.449 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 121.238 121.238 122.509 -1.271 RESID 2 (L): CA 55.740 55.740 54.405 1.335 RESID 2 (L): H 8.866 8.866 7.928 0.938 RESID 3 (E): N 119.669 119.669 123.574 -3.905 RESID 3 (E): CA 56.800 56.800 56.135 0.665 RESID 3 (E): H 8.812 8.812 8.513 0.299 RESID 4 (N): N 117.251 117.251 116.861 0.390 RESID 4 (N): CA 53.610 53.610 53.644 -0.034 RESID 4 (N): H 8.318 8.318 8.490 -0.172 RESID 5 (L): N 120.686 120.686 121.453 -0.767 RESID 5 (L): CA 55.880 55.880 57.780 -1.900 RESID 5 (L): H 8.104 8.104 7.558 0.546 RESID 6 (V): N 118.674 118.674 118.416 0.258 RESID 6 (V): CA 63.560 63.560 66.293 -2.733 RESID 6 (V): H 7.955 7.955 8.257 -0.302 RESID 7 (V): N 120.217 120.217 117.307 2.910 RESID 7 (V): CA 63.330 63.330 65.510 -2.180 RESID 7 (V): H 7.929 7.929 7.670 0.259 RESID 8 (L): N 121.924 121.924 122.116 -0.192 RESID 8 (L): CA 55.510 55.510 58.322 -2.812 RESID 8 (L): H 8.060 8.060 8.834 -0.774 RESID 9 (N): N 118.024 118.024 117.573 0.451 RESID 9 (N): CA 53.560 53.560 55.885 -2.325 RESID 9 (N): H 8.256 8.256 7.894 0.362 RESID 10 (A): N 123.164 123.164 123.219 -0.055 RESID 10 (A): CA 53.330 53.330 55.079 -1.749 RESID 10 (A): H 8.372 8.372 8.560 -0.188 RESID 11 (A): N 119.814 119.814 121.039 -1.225 RESID 11 (A): CA 53.420 53.420 54.972 -1.552 RESID 11 (A): H 8.272 8.272 8.448 -0.176 RESID 12 (S): N 113.158 113.158 114.552 -1.394 RESID 12 (S): CA 60.400 60.400 61.090 -0.690 RESID 12 (S): H 8.090 8.090 7.814 0.276 RESID 13 (V): N 119.626 119.626 120.104 -0.478 RESID 13 (V): CA 63.380 63.380 65.330 -1.950 RESID 13 (V): H 7.946 7.946 7.968 -0.022 RESID 14 (A): N 123.520 123.520 120.692 2.828 RESID 14 (A): CA 53.150 53.150 54.409 -1.259 RESID 14 (A): H 8.189 8.189 8.499 -0.310 RESID 15 (G): N 106.080 106.080 105.346 0.734 RESID 15 (G): CA 45.230 45.230 45.483 -0.253 RESID 15 (G): H 8.290 8.290 8.215 0.075 RESID 16 (A): N 123.019 123.019 124.815 -1.796 RESID 16 (A): CA 53.280 53.280 54.206 -0.926 RESID 16 (A): H 8.343 8.343 8.421 -0.078 RESID 17 (H): N 115.511 115.511 116.400 -0.889 RESID 17 (H): CA 57.080 57.080 55.723 1.357 RESID 17 (H): H 8.626 8.626 8.616 0.010 RESID 18 (G): N 109.241 109.241 109.523 -0.282 RESID 18 (G): CA 46.480 46.480 47.397 -0.916 RESID 18 (G): H 8.542 8.542 8.037 0.505 RESID 19 (I): N 120.602 120.602 121.835 -1.233 RESID 19 (I): CA 63.560 63.560 62.847 0.713 RESID 19 (I): H 8.379 8.379 7.835 0.544 RESID 20 (L): N 120.271 120.271 119.490 0.781 RESID 20 (L): CA 58.100 58.100 58.260 -0.160 RESID 20 (L): H 8.447 8.447 8.093 0.354 RESID 21 (S): N 114.238 114.238 116.010 -1.772 RESID 21 (S): CA 62.360 62.360 61.469 0.891 RESID 21 (S): H 8.288 8.288 8.669 -0.381 RESID 22 (F): N 120.907 120.907 121.671 -0.764 RESID 22 (F): CA 61.670 61.670 61.228 0.442 RESID 22 (F): H 8.199 8.199 8.449 -0.250 RESID 23 (L): N 118.536 118.536 120.687 -2.151 RESID 23 (L): CA 57.960 57.960 58.769 -0.809 RESID 23 (L): H 8.613 8.613 8.016 0.597 RESID 24 (V): N 120.897 120.897 118.219 2.678 RESID 24 (V): CA 66.990 66.990 65.021 1.969 RESID 24 (V): H 8.651 8.651 7.312 1.339 RESID 25 (F): N 119.495 119.495 120.538 -1.043 RESID 25 (F): CA 61.620 61.620 61.996 -0.376 RESID 25 (F): H 8.372 8.372 7.375 0.997 RESID 26 (F): N 117.500 117.500 118.216 -0.716 RESID 26 (F): CA 61.480 61.480 61.674 -0.194 RESID 26 (F): H 8.990 8.990 8.696 0.294 RESID 27 (S): N 114.828 114.828 114.826 0.002 RESID 27 (S): CA 62.680 62.680 61.553 1.127 RESID 27 (S): H 8.332 8.332 7.386 0.946 RESID 28 (A): N 123.714 123.714 124.022 -0.308 RESID 28 (A): CA 54.860 54.860 54.740 0.120 RESID 28 (A): H 8.370 8.370 7.550 0.820 RESID 29 (A): N 119.273 119.273 121.029 -1.756 RESID 29 (A): CA 54.530 54.530 55.467 -0.937 RESID 29 (A): H 8.309 8.309 7.640 0.669 RESID 30 (W): N 118.586 118.586 117.936 0.650 RESID 30 (W): CA 60.280 60.280 58.063 2.217 RESID 30 (W): H 8.493 8.493 7.232 1.261 RESID 31 (Y): N 119.618 119.618 122.641 -3.023 RESID 31 (Y): CA 61.110 61.110 61.916 -0.806 RESID 31 (Y): H 8.448 8.448 7.764 0.684 RESID 32 (I): N 117.717 117.717 118.039 -0.322 RESID 32 (I): CA 64.120 64.120 63.601 0.519 RESID 32 (I): H 8.398 8.398 8.653 -0.255 RESID 33 (K): N 119.439 119.439 118.992 0.447 RESID 33 (K): CA 58.290 58.290 57.732 0.558 RESID 33 (K): H 8.170 8.170 7.937 0.233 RESID 34 (G): N 105.462 105.462 104.763 0.699 RESID 34 (G): CA 45.460 45.460 45.238 0.222 RESID 34 (G): H 7.886 7.886 8.521 -0.635 RESID 35 (R): N 118.092 118.092 121.749 -3.657 RESID 35 (R): CA 55.460 55.460 56.983 -1.523 RESID 35 (R): H 7.702 7.702 7.966 -0.264 RESID 36 (L): N 119.012 119.012 115.472 3.540 RESID 36 (L): CA 54.400 54.400 55.500 -1.100 RESID 36 (L): H 7.676 7.676 7.503 0.173 RESID 37 (A): N 124.067 124.067 122.517 1.550 RESID 37 (A): CA 50.140 50.140 51.408 -1.268 RESID 37 (A): H 8.133 8.133 7.247 0.886 RESID 39 (G): N 108.143 108.143 111.478 -3.335 RESID 39 (G): CA 45.230 45.230 45.708 -0.478 RESID 39 (G): H 8.582 8.582 8.402 0.180 RESID 40 (A): N 123.368 123.368 124.949 -1.581 RESID 40 (A): CA 52.500 52.500 52.663 -0.162 RESID 40 (A): H 8.007 8.007 8.643 -0.636 RESID 41 (A): N 121.434 121.434 121.997 -0.563 RESID 41 (A): CA 53.190 53.190 54.272 -1.082 RESID 41 (A): H 8.330 8.330 8.523 -0.193 RESID 42 (Y): N 116.666 116.666 119.713 -3.047 RESID 42 (Y): CA 58.380 58.380 61.400 -3.020 RESID 42 (Y): H 7.939 7.939 7.948 -0.009 RESID 43 (A): N 122.521 122.521 121.826 0.695 RESID 43 (A): CA 53.150 53.150 55.246 -2.096 RESID 43 (A): H 8.029 8.029 7.946 0.083 RESID 44 (F): N 116.483 116.483 118.199 -1.716 RESID 44 (F): CA 58.790 58.790 62.029 -3.239 RESID 44 (F): H 8.071 8.071 7.861 0.210 RESID 45 (Y): N 117.436 117.436 118.167 -0.731 RESID 45 (Y): CA 59.070 59.070 61.264 -2.193 RESID 45 (Y): H 7.986 7.986 8.345 -0.359 RESID 46 (G): N 105.143 105.143 106.339 -1.196 RESID 46 (G): CA 45.460 45.460 45.815 -0.355 RESID 46 (G): H 8.072 8.072 7.585 0.487 RESID 47 (V): N 114.672 114.672 118.711 -4.039 RESID 47 (V): CA 62.820 62.820 61.952 0.868 RESID 47 (V): H 7.914 7.914 8.166 -0.252 RESID 48 (W): N 120.754 120.754 127.562 -6.808 RESID 48 (W): CA 61.900 61.900 60.715 1.185 RESID 48 (W): H 8.047 8.047 8.848 -0.801 RESID 49 (P): CA 65.830 65.830 64.727 1.103 RESID 50 (L): N 113.896 113.896 120.083 -6.187 RESID 50 (L): CA 57.680 57.680 57.800 -0.120 RESID 50 (L): H 7.205 7.205 7.356 -0.151 RESID 51 (L): N 117.594 117.594 117.842 -0.248 RESID 51 (L): CA 57.620 57.620 56.594 1.026 RESID 51 (L): H 8.005 8.005 7.572 0.433 RESID 52 (L): N 116.078 116.078 121.785 -5.707 RESID 52 (L): CA 57.580 57.580 58.279 -0.699 RESID 52 (L): H 7.992 7.992 7.351 0.641 RESID 53 (L): N 117.006 117.006 117.603 -0.597 RESID 53 (L): CA 56.750 56.750 57.684 -0.934 RESID 53 (L): H 7.719 7.719 7.563 0.156 RESID 54 (L): N 116.037 116.037 120.424 -4.387 RESID 54 (L): CA 57.500 57.500 57.527 -0.027 RESID 54 (L): H 7.957 7.957 7.559 0.398 RESID 55 (L): N 115.858 115.858 118.906 -3.048 RESID 55 (L): CA 56.020 56.020 56.801 -0.781 RESID 55 (L): H 7.882 7.882 7.800 0.082 RESID 56 (A): N 119.026 119.026 118.616 0.410 RESID 56 (A): CA 51.990 51.990 54.498 -2.508 RESID 56 (A): H 7.828 7.828 7.735 0.093 RESID 57 (L): N 118.319 118.319 109.871 8.448 RESID 57 (L): CA 53.330 53.330 51.283 2.047 RESID 57 (L): H 7.548 7.548 7.295 0.253 RESID 59 (P): CA 63.610 63.610 64.777 -1.167 RESID 60 (R): N 117.573 117.573 118.812 -1.239 RESID 60 (R): CA 56.110 56.110 57.369 -1.259 RESID 60 (R): H 8.170 8.170 8.371 -0.201 RESID 61 (A): N 122.434 122.434 120.708 1.726 RESID 61 (A): CA 52.450 52.450 51.918 0.532 RESID 61 (A): H 8.244 8.244 7.920 0.324 RESID 62 (Y): N 116.252 116.252 113.993 2.259 RESID 62 (Y): CA 56.760 56.760 55.356 1.404 RESID 62 (Y): H 7.796 7.796 7.401 0.395 N HA C CA CB H RESID 3 (E): -3.905 ----- ----- 0.665 ----- 0.299 RESID 4 (N): 0.390 ----- ----- -0.034 ----- -0.172 RESID 5 (L): -0.767 ----- ----- -1.900 ----- 0.546 RESID 6 (V): 0.258 ----- ----- -2.733 ----- -0.302 RESID 7 (V): 2.910 ----- ----- -2.180 ----- 0.259 RESID 8 (L): -0.192 ----- ----- -2.812 ----- -0.774 RESID 9 (N): 0.451 ----- ----- -2.325 ----- 0.362 RESID 10 (A): -0.055 ----- ----- -1.749 ----- -0.188 RESID 11 (A): -1.225 ----- ----- -1.552 ----- -0.176 RESID 12 (S): -1.394 ----- ----- -0.690 ----- 0.276 RESID 13 (V): -0.478 ----- ----- -1.950 ----- -0.022 RESID 14 (A): 2.828 ----- ----- -1.259 ----- -0.310 RESID 15 (G): 0.734 ----- ----- -0.253 ----- 0.075 RESID 16 (A): -1.796 ----- ----- -0.926 ----- -0.078 RESID 17 (H): -0.889 ----- ----- 1.357 ----- 0.010 RESID 18 (G): -0.282 ----- ----- -0.916 ----- 0.505 RESID 19 (I): -1.233 ----- ----- 0.713 ----- 0.544 RESID 20 (L): 0.781 ----- ----- -0.160 ----- 0.354 RESID 21 (S): -1.772 ----- ----- 0.891 ----- -0.381 RESID 22 (F): -0.764 ----- ----- 0.442 ----- -0.250 RESID 23 (L): -2.151 ----- ----- -0.809 ----- 0.597 RESID 24 (V): 2.678 ----- ----- 1.969 ----- 1.339 RESID 25 (F): -1.043 ----- ----- -0.376 ----- 0.997 RESID 26 (F): -0.716 ----- ----- -0.194 ----- 0.294 RESID 27 (S): 0.002 ----- ----- 1.127 ----- 0.946 RESID 28 (A): -0.308 ----- ----- 0.120 ----- 0.820 RESID 29 (A): -1.756 ----- ----- -0.937 ----- 0.669 RESID 30 (W): 0.650 ----- ----- 2.217 ----- 1.261 RESID 31 (Y): -3.023 ----- ----- -0.806 ----- 0.684 RESID 32 (I): -0.322 ----- ----- 0.519 ----- -0.255 RESID 33 (K): 0.447 ----- ----- 0.558 ----- 0.233 RESID 34 (G): 0.699 ----- ----- 0.222 ----- -0.635 RESID 35 (R): -3.657 ----- ----- -1.523 ----- -0.264 RESID 36 (L): 3.540 ----- ----- -1.100 ----- 0.173 RESID 37 (A): 1.550 ----- ----- -1.268 ----- 0.886 RESID 39 (G): -3.335 ----- ----- -0.478 ----- 0.180 RESID 40 (A): -1.581 ----- ----- -0.162 ----- -0.636 RESID 41 (A): -0.563 ----- ----- -1.082 ----- -0.193 RESID 42 (Y): -3.047 ----- ----- -3.020 ----- -0.009 RESID 43 (A): 0.695 ----- ----- -2.096 ----- 0.083 RESID 44 (F): -1.716 ----- ----- -3.239 ----- 0.210 RESID 45 (Y): -0.731 ----- ----- -2.193 ----- -0.359 RESID 46 (G): -1.196 ----- ----- -0.355 ----- 0.487 RESID 47 (V): -4.039 ----- ----- 0.868 ----- -0.252 RESID 48 (W): -6.808 ----- ----- 1.185 ----- -0.801 RESID 49 (P): ----- ----- ----- 1.103 ----- ----- RESID 50 (L): -6.187 ----- ----- -0.120 ----- -0.151 RESID 51 (L): -0.248 ----- ----- 1.026 ----- 0.433 RESID 52 (L): -5.707 ----- ----- -0.699 ----- 0.641 RESID 53 (L): -0.597 ----- ----- -0.934 ----- 0.156 RESID 54 (L): -4.387 ----- ----- -0.027 ----- 0.398 RESID 55 (L): -3.048 ----- ----- -0.781 ----- 0.082 RESID 56 (A): 0.410 ----- ----- -2.508 ----- 0.093 RESID 57 (L): 8.448 ----- ----- 2.047 ----- 0.253 RESID 59 (P): ----- ----- ----- -1.167 ----- ----- RESID 60 (R): -1.239 ----- ----- -1.259 ----- -0.201 RESID 61 (A): 1.726 ----- ----- 0.532 ----- 0.324 RESID 62 (Y): 2.259 ----- ----- 1.404 ----- 0.395 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 57 Average Difference: 0.736 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 59 Average Difference: 0.479 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 57 Average Difference: -0.182 +/- 0.480 ppm