For BMRB entry 25296: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 114.886 -2.469 RESID 8 (K): N 121.105 121.105 121.834 -0.729 RESID 9 (T): N 113.324 113.324 113.003 0.321 RESID 10 (D): N 121.834 121.834 122.742 -0.908 RESID 11 (Y): N 116.789 116.789 119.086 -2.297 RESID 12 (L): N 121.549 121.549 121.796 -0.247 RESID 13 (M): N 116.111 116.111 115.945 0.166 RESID 14 (R): N 117.417 117.417 119.145 -1.728 RESID 15 (L): N 119.519 119.519 118.712 0.807 RESID 16 (R): N 121.725 121.725 118.394 3.331 RESID 17 (R): N 115.267 115.267 116.868 -1.601 RESID 18 (C): N 120.960 120.960 120.505 0.455 RESID 20 (T): N 106.710 106.710 109.923 -3.213 RESID 21 (I): N 124.640 124.640 116.580 8.060 RESID 22 (D): N 118.648 118.648 120.448 -1.800 RESID 23 (T): N 115.236 115.236 115.898 -0.662 RESID 24 (L): N 124.130 124.130 122.783 1.347 RESID 25 (E): N 117.370 117.370 118.781 -1.411 RESID 26 (R): N 119.314 119.314 118.960 0.354 RESID 27 (V): N 122.593 122.593 121.148 1.445 RESID 28 (I): N 123.569 123.569 115.742 7.827 RESID 29 (E): N 118.032 118.032 120.593 -2.561 RESID 30 (K): N 116.536 116.536 118.049 -1.513 RESID 31 (N): N 117.098 117.098 118.845 -1.747 RESID 32 (K): N 119.676 119.676 119.623 0.053 RESID 33 (Y): N 114.106 114.106 115.316 -1.210 RESID 34 (E): N 117.370 117.370 118.899 -1.529 RESID 35 (L): N 118.834 118.834 119.975 -1.141 RESID 36 (S): N 116.159 116.159 115.891 0.268 RESID 37 (D): N 120.825 120.825 118.892 1.933 RESID 37 (D): H 8.838 8.838 8.291 0.547 RESID 38 (N): N 117.661 117.661 116.322 1.339 RESID 39 (E): N 120.404 120.404 119.222 1.182 RESID 40 (L): N 120.350 120.350 121.255 -0.905 RESID 41 (A): N 118.587 118.587 121.229 -2.642 RESID 42 (V): N 118.763 118.763 114.812 3.951 RESID 43 (F): N 123.354 123.354 122.904 0.450 RESID 44 (Y): N 118.850 118.850 118.441 0.409 RESID 45 (S): N 114.529 114.529 115.125 -0.596 RESID 46 (A): N 125.846 125.846 124.367 1.479 RESID 47 (A): N 123.097 123.097 121.227 1.870 RESID 48 (D): N 119.891 119.891 119.073 0.818 RESID 49 (H): N 119.869 119.869 120.156 -0.287 RESID 50 (R): N 118.614 118.614 119.873 -1.259 RESID 51 (L): N 121.642 121.642 119.987 1.655 RESID 52 (A): N 124.864 124.864 122.447 2.417 RESID 53 (E): N 117.347 117.347 118.291 -0.944 RESID 54 (L): N 118.288 118.288 120.250 -1.962 RESID 55 (T): N 116.900 116.900 114.681 2.219 RESID 56 (M): N 116.084 116.084 117.833 -1.749 RESID 57 (N): N 118.384 118.384 116.085 2.299 RESID 58 (K): N 117.541 117.541 118.397 -0.856 RESID 59 (L): N 117.548 117.548 126.948 -9.400 RESID 60 (Y): N 120.559 120.559 122.937 -2.378 RESID 62 (K): N 118.741 118.741 119.475 -0.734 RESID 63 (I): N 127.142 127.142 122.034 5.108 RESID 67 (V): N 123.569 123.569 120.268 3.301 RESID 68 (W): N 118.947 118.947 119.654 -0.707 RESID 69 (K): N 117.130 117.130 119.787 -2.657 RESID 70 (F): N 118.929 118.929 115.442 3.487 RESID 71 (I): N 117.502 117.502 120.944 -3.442 N HA C CA CB H RESID 8 (K): -0.729 ----- ----- ----- ----- ----- RESID 9 (T): 0.321 ----- ----- ----- ----- ----- RESID 10 (D): -0.908 ----- ----- ----- ----- ----- RESID 11 (Y): -2.297 ----- ----- ----- ----- ----- RESID 12 (L): -0.247 ----- ----- ----- ----- ----- RESID 13 (M): 0.166 ----- ----- ----- ----- ----- RESID 14 (R): -1.728 ----- ----- ----- ----- ----- RESID 15 (L): 0.807 ----- ----- ----- ----- ----- RESID 16 (R): 3.331 ----- ----- ----- ----- ----- RESID 17 (R): -1.601 ----- ----- ----- ----- ----- RESID 18 (C): 0.455 ----- ----- ----- ----- ----- RESID 20 (T): -3.213 ----- ----- ----- ----- ----- RESID 21 (I): 8.060 ----- ----- ----- ----- ----- RESID 22 (D): -1.800 ----- ----- ----- ----- ----- RESID 23 (T): -0.662 ----- ----- ----- ----- ----- RESID 24 (L): 1.347 ----- ----- ----- ----- ----- RESID 25 (E): -1.411 ----- ----- ----- ----- ----- RESID 26 (R): 0.354 ----- ----- ----- ----- ----- RESID 27 (V): 1.445 ----- ----- ----- ----- ----- RESID 28 (I): 7.827 ----- ----- ----- ----- ----- RESID 29 (E): -2.561 ----- ----- ----- ----- ----- RESID 30 (K): -1.513 ----- ----- ----- ----- ----- RESID 31 (N): -1.747 ----- ----- ----- ----- ----- RESID 32 (K): 0.053 ----- ----- ----- ----- ----- RESID 33 (Y): -1.210 ----- ----- ----- ----- ----- RESID 34 (E): -1.529 ----- ----- ----- ----- ----- RESID 35 (L): -1.141 ----- ----- ----- ----- ----- RESID 36 (S): 0.268 ----- ----- ----- ----- ----- RESID 37 (D): 1.933 ----- ----- ----- ----- 0.547 RESID 38 (N): 1.339 ----- ----- ----- ----- ----- RESID 39 (E): 1.182 ----- ----- ----- ----- ----- RESID 40 (L): -0.905 ----- ----- ----- ----- ----- RESID 41 (A): -2.642 ----- ----- ----- ----- ----- RESID 42 (V): 3.951 ----- ----- ----- ----- ----- RESID 43 (F): 0.450 ----- ----- ----- ----- ----- RESID 44 (Y): 0.409 ----- ----- ----- ----- ----- RESID 45 (S): -0.596 ----- ----- ----- ----- ----- RESID 46 (A): 1.479 ----- ----- ----- ----- ----- RESID 47 (A): 1.870 ----- ----- ----- ----- ----- RESID 48 (D): 0.818 ----- ----- ----- ----- ----- RESID 49 (H): -0.287 ----- ----- ----- ----- ----- RESID 50 (R): -1.259 ----- ----- ----- ----- ----- RESID 51 (L): 1.655 ----- ----- ----- ----- ----- RESID 52 (A): 2.417 ----- ----- ----- ----- ----- RESID 53 (E): -0.944 ----- ----- ----- ----- ----- RESID 54 (L): -1.962 ----- ----- ----- ----- ----- RESID 55 (T): 2.219 ----- ----- ----- ----- ----- RESID 56 (M): -1.749 ----- ----- ----- ----- ----- RESID 57 (N): 2.299 ----- ----- ----- ----- ----- RESID 58 (K): -0.856 ----- ----- ----- ----- ----- RESID 59 (L): -9.400 ----- ----- ----- ----- ----- RESID 60 (Y): -2.378 ----- ----- ----- ----- ----- RESID 62 (K): -0.734 ----- ----- ----- ----- ----- RESID 63 (I): 5.108 ----- ----- ----- ----- ----- RESID 67 (V): 3.301 ----- ----- ----- ----- ----- RESID 68 (W): -0.707 ----- ----- ----- ----- ----- RESID 69 (K): -2.657 ----- ----- ----- ----- ----- RESID 70 (F): 3.487 ----- ----- ----- ----- ----- RESID 71 (I): -3.442 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 60 Average Difference: -0.018 +/- 2.678 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.547 ppm Count: 1 Average Difference: -0.547 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 116.289 -3.872 RESID 8 (K): N 121.105 121.105 123.923 -2.818 RESID 9 (T): N 113.324 113.324 112.463 0.861 RESID 10 (D): N 121.834 121.834 122.693 -0.859 RESID 11 (Y): N 116.789 116.789 118.635 -1.846 RESID 12 (L): N 121.549 121.549 121.741 -0.192 RESID 13 (M): N 116.111 116.111 115.724 0.387 RESID 14 (R): N 117.417 117.417 120.578 -3.161 RESID 15 (L): N 119.519 119.519 118.349 1.170 RESID 16 (R): N 121.725 121.725 118.034 3.691 RESID 17 (R): N 115.267 115.267 118.153 -2.886 RESID 18 (C): N 120.960 120.960 120.357 0.603 RESID 20 (T): N 106.710 106.710 112.724 -6.014 RESID 21 (I): N 124.640 124.640 115.313 9.327 RESID 22 (D): N 118.648 118.648 120.847 -2.199 RESID 23 (T): N 115.236 115.236 115.344 -0.108 RESID 24 (L): N 124.130 124.130 123.258 0.872 RESID 25 (E): N 117.370 117.370 119.804 -2.434 RESID 26 (R): N 119.314 119.314 118.801 0.513 RESID 27 (V): N 122.593 122.593 121.146 1.447 RESID 28 (I): N 123.569 123.569 115.506 8.063 RESID 29 (E): N 118.032 118.032 121.061 -3.029 RESID 30 (K): N 116.536 116.536 118.089 -1.553 RESID 31 (N): N 117.098 117.098 117.677 -0.579 RESID 32 (K): N 119.676 119.676 120.154 -0.478 RESID 33 (Y): N 114.106 114.106 115.351 -1.245 RESID 34 (E): N 117.370 117.370 118.405 -1.035 RESID 35 (L): N 118.834 118.834 121.416 -2.582 RESID 36 (S): N 116.159 116.159 115.264 0.895 RESID 37 (D): N 120.825 120.825 119.221 1.604 RESID 37 (D): H 8.838 8.838 8.464 0.373 RESID 38 (N): N 117.661 117.661 117.769 -0.108 RESID 39 (E): N 120.404 120.404 117.398 3.006 RESID 40 (L): N 120.350 120.350 121.118 -0.768 RESID 41 (A): N 118.587 118.587 120.788 -2.201 RESID 42 (V): N 118.763 118.763 112.757 6.006 RESID 43 (F): N 123.354 123.354 123.733 -0.379 RESID 44 (Y): N 118.850 118.850 119.058 -0.208 RESID 45 (S): N 114.529 114.529 112.958 1.571 RESID 46 (A): N 125.846 125.846 122.390 3.456 RESID 47 (A): N 123.097 123.097 122.790 0.307 RESID 48 (D): N 119.891 119.891 119.065 0.826 RESID 49 (H): N 119.869 119.869 119.923 -0.054 RESID 50 (R): N 118.614 118.614 119.667 -1.053 RESID 51 (L): N 121.642 121.642 120.497 1.145 RESID 52 (A): N 124.864 124.864 121.694 3.170 RESID 53 (E): N 117.347 117.347 118.453 -1.106 RESID 54 (L): N 118.288 118.288 121.219 -2.931 RESID 55 (T): N 116.900 116.900 115.067 1.833 RESID 56 (M): N 116.084 116.084 117.923 -1.839 RESID 57 (N): N 118.384 118.384 116.740 1.644 RESID 58 (K): N 117.541 117.541 117.795 -0.254 RESID 59 (L): N 117.548 117.548 125.088 -7.540 RESID 60 (Y): N 120.559 120.559 124.013 -3.454 RESID 62 (K): N 118.741 118.741 120.548 -1.807 RESID 63 (I): N 127.142 127.142 125.675 1.467 RESID 67 (V): N 123.569 123.569 123.807 -0.238 RESID 68 (W): N 118.947 118.947 118.869 0.078 RESID 69 (K): N 117.130 117.130 120.075 -2.945 RESID 70 (F): N 118.929 118.929 116.215 2.714 RESID 71 (I): N 117.502 117.502 119.270 -1.768 N HA C CA CB H RESID 8 (K): -2.818 ----- ----- ----- ----- ----- RESID 9 (T): 0.861 ----- ----- ----- ----- ----- RESID 10 (D): -0.859 ----- ----- ----- ----- ----- RESID 11 (Y): -1.846 ----- ----- ----- ----- ----- RESID 12 (L): -0.192 ----- ----- ----- ----- ----- RESID 13 (M): 0.387 ----- ----- ----- ----- ----- RESID 14 (R): -3.161 ----- ----- ----- ----- ----- RESID 15 (L): 1.170 ----- ----- ----- ----- ----- RESID 16 (R): 3.691 ----- ----- ----- ----- ----- RESID 17 (R): -2.886 ----- ----- ----- ----- ----- RESID 18 (C): 0.603 ----- ----- ----- ----- ----- RESID 20 (T): -6.014 ----- ----- ----- ----- ----- RESID 21 (I): 9.327 ----- ----- ----- ----- ----- RESID 22 (D): -2.199 ----- ----- ----- ----- ----- RESID 23 (T): -0.108 ----- ----- ----- ----- ----- RESID 24 (L): 0.872 ----- ----- ----- ----- ----- RESID 25 (E): -2.434 ----- ----- ----- ----- ----- RESID 26 (R): 0.513 ----- ----- ----- ----- ----- RESID 27 (V): 1.447 ----- ----- ----- ----- ----- RESID 28 (I): 8.063 ----- ----- ----- ----- ----- RESID 29 (E): -3.029 ----- ----- ----- ----- ----- RESID 30 (K): -1.553 ----- ----- ----- ----- ----- RESID 31 (N): -0.579 ----- ----- ----- ----- ----- RESID 32 (K): -0.478 ----- ----- ----- ----- ----- RESID 33 (Y): -1.245 ----- ----- ----- ----- ----- RESID 34 (E): -1.035 ----- ----- ----- ----- ----- RESID 35 (L): -2.582 ----- ----- ----- ----- ----- RESID 36 (S): 0.895 ----- ----- ----- ----- ----- RESID 37 (D): 1.604 ----- ----- ----- ----- 0.373 RESID 38 (N): -0.108 ----- ----- ----- ----- ----- RESID 39 (E): 3.006 ----- ----- ----- ----- ----- RESID 40 (L): -0.768 ----- ----- ----- ----- ----- RESID 41 (A): -2.201 ----- ----- ----- ----- ----- RESID 42 (V): 6.006 ----- ----- ----- ----- ----- RESID 43 (F): -0.379 ----- ----- ----- ----- ----- RESID 44 (Y): -0.208 ----- ----- ----- ----- ----- RESID 45 (S): 1.571 ----- ----- ----- ----- ----- RESID 46 (A): 3.456 ----- ----- ----- ----- ----- RESID 47 (A): 0.307 ----- ----- ----- ----- ----- RESID 48 (D): 0.826 ----- ----- ----- ----- ----- RESID 49 (H): -0.054 ----- ----- ----- ----- ----- RESID 50 (R): -1.053 ----- ----- ----- ----- ----- RESID 51 (L): 1.145 ----- ----- ----- ----- ----- RESID 52 (A): 3.170 ----- ----- ----- ----- ----- RESID 53 (E): -1.106 ----- ----- ----- ----- ----- RESID 54 (L): -2.931 ----- ----- ----- ----- ----- RESID 55 (T): 1.833 ----- ----- ----- ----- ----- RESID 56 (M): -1.839 ----- ----- ----- ----- ----- RESID 57 (N): 1.644 ----- ----- ----- ----- ----- RESID 58 (K): -0.254 ----- ----- ----- ----- ----- RESID 59 (L): -7.540 ----- ----- ----- ----- ----- RESID 60 (Y): -3.454 ----- ----- ----- ----- ----- RESID 62 (K): -1.807 ----- ----- ----- ----- ----- RESID 63 (I): 1.467 ----- ----- ----- ----- ----- RESID 67 (V): -0.238 ----- ----- ----- ----- ----- RESID 68 (W): 0.078 ----- ----- ----- ----- ----- RESID 69 (K): -2.945 ----- ----- ----- ----- ----- RESID 70 (F): 2.714 ----- ----- ----- ----- ----- RESID 71 (I): -1.768 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 60 Average Difference: 0.148 +/- 2.848 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.373 ppm Count: 1 Average Difference: -0.373 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 115.662 -3.245 RESID 8 (K): N 121.105 121.105 124.073 -2.968 RESID 9 (T): N 113.324 113.324 112.573 0.751 RESID 10 (D): N 121.834 121.834 123.117 -1.283 RESID 11 (Y): N 116.789 116.789 119.131 -2.342 RESID 12 (L): N 121.549 121.549 121.961 -0.412 RESID 13 (M): N 116.111 116.111 116.967 -0.856 RESID 14 (R): N 117.417 117.417 119.459 -2.042 RESID 15 (L): N 119.519 119.519 117.635 1.884 RESID 16 (R): N 121.725 121.725 118.378 3.347 RESID 17 (R): N 115.267 115.267 117.248 -1.981 RESID 18 (C): N 120.960 120.960 119.198 1.762 RESID 20 (T): N 106.710 106.710 113.013 -6.303 RESID 21 (I): N 124.640 124.640 116.282 8.358 RESID 22 (D): N 118.648 118.648 120.729 -2.081 RESID 23 (T): N 115.236 115.236 115.689 -0.453 RESID 24 (L): N 124.130 124.130 122.528 1.602 RESID 25 (E): N 117.370 117.370 118.709 -1.339 RESID 26 (R): N 119.314 119.314 118.807 0.507 RESID 27 (V): N 122.593 122.593 121.485 1.108 RESID 28 (I): N 123.569 123.569 116.660 6.909 RESID 29 (E): N 118.032 118.032 121.004 -2.972 RESID 30 (K): N 116.536 116.536 117.781 -1.245 RESID 31 (N): N 117.098 117.098 118.883 -1.785 RESID 32 (K): N 119.676 119.676 117.121 2.555 RESID 33 (Y): N 114.106 114.106 114.290 -0.184 RESID 34 (E): N 117.370 117.370 117.871 -0.501 RESID 35 (L): N 118.834 118.834 119.544 -0.710 RESID 36 (S): N 116.159 116.159 115.710 0.449 RESID 37 (D): N 120.825 120.825 118.352 2.473 RESID 37 (D): H 8.838 8.838 8.595 0.243 RESID 38 (N): N 117.661 117.661 116.231 1.430 RESID 39 (E): N 120.404 120.404 118.478 1.926 RESID 40 (L): N 120.350 120.350 122.093 -1.743 RESID 41 (A): N 118.587 118.587 121.163 -2.576 RESID 42 (V): N 118.763 118.763 118.678 0.085 RESID 43 (F): N 123.354 123.354 122.217 1.137 RESID 44 (Y): N 118.850 118.850 118.895 -0.045 RESID 45 (S): N 114.529 114.529 115.509 -0.980 RESID 46 (A): N 125.846 125.846 123.814 2.032 RESID 47 (A): N 123.097 123.097 121.271 1.826 RESID 48 (D): N 119.891 119.891 118.800 1.091 RESID 49 (H): N 119.869 119.869 119.625 0.244 RESID 50 (R): N 118.614 118.614 120.221 -1.607 RESID 51 (L): N 121.642 121.642 120.075 1.567 RESID 52 (A): N 124.864 124.864 122.074 2.790 RESID 53 (E): N 117.347 117.347 118.389 -1.042 RESID 54 (L): N 118.288 118.288 121.388 -3.100 RESID 55 (T): N 116.900 116.900 114.687 2.213 RESID 56 (M): N 116.084 116.084 118.091 -2.007 RESID 57 (N): N 118.384 118.384 117.208 1.176 RESID 58 (K): N 117.541 117.541 118.220 -0.679 RESID 59 (L): N 117.548 117.548 124.628 -7.080 RESID 60 (Y): N 120.559 120.559 124.483 -3.924 RESID 62 (K): N 118.741 118.741 119.020 -0.279 RESID 63 (I): N 127.142 127.142 122.732 4.410 RESID 67 (V): N 123.569 123.569 120.847 2.722 RESID 68 (W): N 118.947 118.947 119.981 -1.034 RESID 69 (K): N 117.130 117.130 120.171 -3.041 RESID 70 (F): N 118.929 118.929 115.196 3.733 RESID 71 (I): N 117.502 117.502 120.451 -2.949 N HA C CA CB H RESID 8 (K): -2.968 ----- ----- ----- ----- ----- RESID 9 (T): 0.751 ----- ----- ----- ----- ----- RESID 10 (D): -1.283 ----- ----- ----- ----- ----- RESID 11 (Y): -2.342 ----- ----- ----- ----- ----- RESID 12 (L): -0.412 ----- ----- ----- ----- ----- RESID 13 (M): -0.856 ----- ----- ----- ----- ----- RESID 14 (R): -2.042 ----- ----- ----- ----- ----- RESID 15 (L): 1.884 ----- ----- ----- ----- ----- RESID 16 (R): 3.347 ----- ----- ----- ----- ----- RESID 17 (R): -1.981 ----- ----- ----- ----- ----- RESID 18 (C): 1.762 ----- ----- ----- ----- ----- RESID 20 (T): -6.303 ----- ----- ----- ----- ----- RESID 21 (I): 8.358 ----- ----- ----- ----- ----- RESID 22 (D): -2.081 ----- ----- ----- ----- ----- RESID 23 (T): -0.453 ----- ----- ----- ----- ----- RESID 24 (L): 1.602 ----- ----- ----- ----- ----- RESID 25 (E): -1.339 ----- ----- ----- ----- ----- RESID 26 (R): 0.507 ----- ----- ----- ----- ----- RESID 27 (V): 1.108 ----- ----- ----- ----- ----- RESID 28 (I): 6.909 ----- ----- ----- ----- ----- RESID 29 (E): -2.972 ----- ----- ----- ----- ----- RESID 30 (K): -1.245 ----- ----- ----- ----- ----- RESID 31 (N): -1.785 ----- ----- ----- ----- ----- RESID 32 (K): 2.555 ----- ----- ----- ----- ----- RESID 33 (Y): -0.184 ----- ----- ----- ----- ----- RESID 34 (E): -0.501 ----- ----- ----- ----- ----- RESID 35 (L): -0.710 ----- ----- ----- ----- ----- RESID 36 (S): 0.449 ----- ----- ----- ----- ----- RESID 37 (D): 2.473 ----- ----- ----- ----- 0.243 RESID 38 (N): 1.430 ----- ----- ----- ----- ----- RESID 39 (E): 1.926 ----- ----- ----- ----- ----- RESID 40 (L): -1.743 ----- ----- ----- ----- ----- RESID 41 (A): -2.576 ----- ----- ----- ----- ----- RESID 42 (V): 0.085 ----- ----- ----- ----- ----- RESID 43 (F): 1.137 ----- ----- ----- ----- ----- RESID 44 (Y): -0.045 ----- ----- ----- ----- ----- RESID 45 (S): -0.980 ----- ----- ----- ----- ----- RESID 46 (A): 2.032 ----- ----- ----- ----- ----- RESID 47 (A): 1.826 ----- ----- ----- ----- ----- RESID 48 (D): 1.091 ----- ----- ----- ----- ----- RESID 49 (H): 0.244 ----- ----- ----- ----- ----- RESID 50 (R): -1.607 ----- ----- ----- ----- ----- RESID 51 (L): 1.567 ----- ----- ----- ----- ----- RESID 52 (A): 2.790 ----- ----- ----- ----- ----- RESID 53 (E): -1.042 ----- ----- ----- ----- ----- RESID 54 (L): -3.100 ----- ----- ----- ----- ----- RESID 55 (T): 2.213 ----- ----- ----- ----- ----- RESID 56 (M): -2.007 ----- ----- ----- ----- ----- RESID 57 (N): 1.176 ----- ----- ----- ----- ----- RESID 58 (K): -0.679 ----- ----- ----- ----- ----- RESID 59 (L): -7.080 ----- ----- ----- ----- ----- RESID 60 (Y): -3.924 ----- ----- ----- ----- ----- RESID 62 (K): -0.279 ----- ----- ----- ----- ----- RESID 63 (I): 4.410 ----- ----- ----- ----- ----- RESID 67 (V): 2.722 ----- ----- ----- ----- ----- RESID 68 (W): -1.034 ----- ----- ----- ----- ----- RESID 69 (K): -3.041 ----- ----- ----- ----- ----- RESID 70 (F): 3.733 ----- ----- ----- ----- ----- RESID 71 (I): -2.949 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 60 Average Difference: 0.078 +/- 2.714 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.243 ppm Count: 1 Average Difference: -0.243 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 116.363 -3.946 RESID 8 (K): N 121.105 121.105 124.219 -3.114 RESID 9 (T): N 113.324 113.324 111.225 2.099 RESID 10 (D): N 121.834 121.834 122.879 -1.045 RESID 11 (Y): N 116.789 116.789 119.519 -2.730 RESID 12 (L): N 121.549 121.549 121.293 0.256 RESID 13 (M): N 116.111 116.111 115.864 0.247 RESID 14 (R): N 117.417 117.417 119.391 -1.974 RESID 15 (L): N 119.519 119.519 116.428 3.091 RESID 16 (R): N 121.725 121.725 118.933 2.792 RESID 17 (R): N 115.267 115.267 116.295 -1.028 RESID 18 (C): N 120.960 120.960 119.437 1.523 RESID 20 (T): N 106.710 106.710 113.047 -6.337 RESID 21 (I): N 124.640 124.640 116.299 8.341 RESID 22 (D): N 118.648 118.648 121.497 -2.849 RESID 23 (T): N 115.236 115.236 112.985 2.251 RESID 24 (L): N 124.130 124.130 123.191 0.939 RESID 25 (E): N 117.370 117.370 116.446 0.924 RESID 26 (R): N 119.314 119.314 118.862 0.452 RESID 27 (V): N 122.593 122.593 121.416 1.177 RESID 28 (I): N 123.569 123.569 116.204 7.365 RESID 29 (E): N 118.032 118.032 120.941 -2.909 RESID 30 (K): N 116.536 116.536 119.005 -2.469 RESID 31 (N): N 117.098 117.098 118.021 -0.923 RESID 32 (K): N 119.676 119.676 119.826 -0.150 RESID 33 (Y): N 114.106 114.106 114.417 -0.311 RESID 34 (E): N 117.370 117.370 118.327 -0.957 RESID 35 (L): N 118.834 118.834 119.210 -0.376 RESID 36 (S): N 116.159 116.159 115.358 0.801 RESID 37 (D): N 120.825 120.825 118.403 2.422 RESID 37 (D): H 8.838 8.838 8.356 0.482 RESID 38 (N): N 117.661 117.661 116.353 1.308 RESID 39 (E): N 120.404 120.404 119.114 1.290 RESID 40 (L): N 120.350 120.350 121.536 -1.186 RESID 41 (A): N 118.587 118.587 121.612 -3.025 RESID 42 (V): N 118.763 118.763 115.342 3.421 RESID 43 (F): N 123.354 123.354 122.533 0.821 RESID 44 (Y): N 118.850 118.850 118.693 0.157 RESID 45 (S): N 114.529 114.529 114.967 -0.438 RESID 46 (A): N 125.846 125.846 123.780 2.066 RESID 47 (A): N 123.097 123.097 121.647 1.450 RESID 48 (D): N 119.891 119.891 119.132 0.759 RESID 49 (H): N 119.869 119.869 119.577 0.292 RESID 50 (R): N 118.614 118.614 119.811 -1.197 RESID 51 (L): N 121.642 121.642 120.198 1.444 RESID 52 (A): N 124.864 124.864 122.173 2.691 RESID 53 (E): N 117.347 117.347 118.104 -0.757 RESID 54 (L): N 118.288 118.288 121.056 -2.768 RESID 55 (T): N 116.900 116.900 115.310 1.590 RESID 56 (M): N 116.084 116.084 117.393 -1.309 RESID 57 (N): N 118.384 118.384 116.607 1.777 RESID 58 (K): N 117.541 117.541 119.409 -1.868 RESID 59 (L): N 117.548 117.548 125.212 -7.664 RESID 60 (Y): N 120.559 120.559 125.256 -4.697 RESID 62 (K): N 118.741 118.741 119.144 -0.403 RESID 63 (I): N 127.142 127.142 125.934 1.208 RESID 67 (V): N 123.569 123.569 120.711 2.858 RESID 68 (W): N 118.947 118.947 120.102 -1.155 RESID 69 (K): N 117.130 117.130 119.381 -2.251 RESID 70 (F): N 118.929 118.929 115.956 2.973 RESID 71 (I): N 117.502 117.502 120.426 -2.924 N HA C CA CB H RESID 8 (K): -3.114 ----- ----- ----- ----- ----- RESID 9 (T): 2.099 ----- ----- ----- ----- ----- RESID 10 (D): -1.045 ----- ----- ----- ----- ----- RESID 11 (Y): -2.730 ----- ----- ----- ----- ----- RESID 12 (L): 0.256 ----- ----- ----- ----- ----- RESID 13 (M): 0.247 ----- ----- ----- ----- ----- RESID 14 (R): -1.974 ----- ----- ----- ----- ----- RESID 15 (L): 3.091 ----- ----- ----- ----- ----- RESID 16 (R): 2.792 ----- ----- ----- ----- ----- RESID 17 (R): -1.028 ----- ----- ----- ----- ----- RESID 18 (C): 1.523 ----- ----- ----- ----- ----- RESID 20 (T): -6.337 ----- ----- ----- ----- ----- RESID 21 (I): 8.341 ----- ----- ----- ----- ----- RESID 22 (D): -2.849 ----- ----- ----- ----- ----- RESID 23 (T): 2.251 ----- ----- ----- ----- ----- RESID 24 (L): 0.939 ----- ----- ----- ----- ----- RESID 25 (E): 0.924 ----- ----- ----- ----- ----- RESID 26 (R): 0.452 ----- ----- ----- ----- ----- RESID 27 (V): 1.177 ----- ----- ----- ----- ----- RESID 28 (I): 7.365 ----- ----- ----- ----- ----- RESID 29 (E): -2.909 ----- ----- ----- ----- ----- RESID 30 (K): -2.469 ----- ----- ----- ----- ----- RESID 31 (N): -0.923 ----- ----- ----- ----- ----- RESID 32 (K): -0.150 ----- ----- ----- ----- ----- RESID 33 (Y): -0.311 ----- ----- ----- ----- ----- RESID 34 (E): -0.957 ----- ----- ----- ----- ----- RESID 35 (L): -0.376 ----- ----- ----- ----- ----- RESID 36 (S): 0.801 ----- ----- ----- ----- ----- RESID 37 (D): 2.422 ----- ----- ----- ----- 0.482 RESID 38 (N): 1.308 ----- ----- ----- ----- ----- RESID 39 (E): 1.290 ----- ----- ----- ----- ----- RESID 40 (L): -1.186 ----- ----- ----- ----- ----- RESID 41 (A): -3.025 ----- ----- ----- ----- ----- RESID 42 (V): 3.421 ----- ----- ----- ----- ----- RESID 43 (F): 0.821 ----- ----- ----- ----- ----- RESID 44 (Y): 0.157 ----- ----- ----- ----- ----- RESID 45 (S): -0.438 ----- ----- ----- ----- ----- RESID 46 (A): 2.066 ----- ----- ----- ----- ----- RESID 47 (A): 1.450 ----- ----- ----- ----- ----- RESID 48 (D): 0.759 ----- ----- ----- ----- ----- RESID 49 (H): 0.292 ----- ----- ----- ----- ----- RESID 50 (R): -1.197 ----- ----- ----- ----- ----- RESID 51 (L): 1.444 ----- ----- ----- ----- ----- RESID 52 (A): 2.691 ----- ----- ----- ----- ----- RESID 53 (E): -0.757 ----- ----- ----- ----- ----- RESID 54 (L): -2.768 ----- ----- ----- ----- ----- RESID 55 (T): 1.590 ----- ----- ----- ----- ----- RESID 56 (M): -1.309 ----- ----- ----- ----- ----- RESID 57 (N): 1.777 ----- ----- ----- ----- ----- RESID 58 (K): -1.868 ----- ----- ----- ----- ----- RESID 59 (L): -7.664 ----- ----- ----- ----- ----- RESID 60 (Y): -4.697 ----- ----- ----- ----- ----- RESID 62 (K): -0.403 ----- ----- ----- ----- ----- RESID 63 (I): 1.208 ----- ----- ----- ----- ----- RESID 67 (V): 2.858 ----- ----- ----- ----- ----- RESID 68 (W): -1.155 ----- ----- ----- ----- ----- RESID 69 (K): -2.251 ----- ----- ----- ----- ----- RESID 70 (F): 2.973 ----- ----- ----- ----- ----- RESID 71 (I): -2.924 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 60 Average Difference: 0.033 +/- 2.744 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.482 ppm Count: 1 Average Difference: -0.482 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 115.359 -2.942 RESID 8 (K): N 121.105 121.105 121.613 -0.508 RESID 9 (T): N 113.324 113.324 114.673 -1.349 RESID 10 (D): N 121.834 121.834 122.384 -0.550 RESID 11 (Y): N 116.789 116.789 118.756 -1.967 RESID 12 (L): N 121.549 121.549 122.502 -0.953 RESID 13 (M): N 116.111 116.111 115.841 0.270 RESID 14 (R): N 117.417 117.417 119.128 -1.711 RESID 15 (L): N 119.519 119.519 117.855 1.664 RESID 16 (R): N 121.725 121.725 118.891 2.834 RESID 17 (R): N 115.267 115.267 116.680 -1.413 RESID 18 (C): N 120.960 120.960 120.868 0.092 RESID 20 (T): N 106.710 106.710 109.465 -2.755 RESID 21 (I): N 124.640 124.640 115.891 8.749 RESID 22 (D): N 118.648 118.648 120.513 -1.865 RESID 23 (T): N 115.236 115.236 115.936 -0.700 RESID 24 (L): N 124.130 124.130 123.169 0.961 RESID 25 (E): N 117.370 117.370 118.300 -0.930 RESID 26 (R): N 119.314 119.314 117.756 1.558 RESID 27 (V): N 122.593 122.593 121.908 0.685 RESID 28 (I): N 123.569 123.569 115.914 7.655 RESID 29 (E): N 118.032 118.032 121.389 -3.357 RESID 30 (K): N 116.536 116.536 118.725 -2.189 RESID 31 (N): N 117.098 117.098 117.057 0.041 RESID 32 (K): N 119.676 119.676 120.650 -0.974 RESID 33 (Y): N 114.106 114.106 113.998 0.108 RESID 34 (E): N 117.370 117.370 118.707 -1.337 RESID 35 (L): N 118.834 118.834 119.423 -0.589 RESID 36 (S): N 116.159 116.159 115.497 0.662 RESID 37 (D): N 120.825 120.825 118.100 2.725 RESID 37 (D): H 8.838 8.838 8.328 0.510 RESID 38 (N): N 117.661 117.661 116.516 1.145 RESID 39 (E): N 120.404 120.404 119.180 1.224 RESID 40 (L): N 120.350 120.350 120.372 -0.022 RESID 41 (A): N 118.587 118.587 120.348 -1.761 RESID 42 (V): N 118.763 118.763 113.822 4.941 RESID 43 (F): N 123.354 123.354 123.096 0.258 RESID 44 (Y): N 118.850 118.850 118.812 0.038 RESID 45 (S): N 114.529 114.529 114.208 0.321 RESID 46 (A): N 125.846 125.846 123.991 1.855 RESID 47 (A): N 123.097 123.097 120.804 2.293 RESID 48 (D): N 119.891 119.891 118.865 1.026 RESID 49 (H): N 119.869 119.869 119.439 0.430 RESID 50 (R): N 118.614 118.614 120.225 -1.611 RESID 51 (L): N 121.642 121.642 119.702 1.940 RESID 52 (A): N 124.864 124.864 122.470 2.394 RESID 53 (E): N 117.347 117.347 117.893 -0.546 RESID 54 (L): N 118.288 118.288 120.285 -1.997 RESID 55 (T): N 116.900 116.900 114.688 2.212 RESID 56 (M): N 116.084 116.084 117.697 -1.613 RESID 57 (N): N 118.384 118.384 116.382 2.002 RESID 58 (K): N 117.541 117.541 118.226 -0.685 RESID 59 (L): N 117.548 117.548 126.336 -8.788 RESID 60 (Y): N 120.559 120.559 123.120 -2.561 RESID 62 (K): N 118.741 118.741 117.748 0.993 RESID 63 (I): N 127.142 127.142 119.961 7.181 RESID 67 (V): N 123.569 123.569 120.240 3.329 RESID 68 (W): N 118.947 118.947 120.797 -1.850 RESID 69 (K): N 117.130 117.130 118.919 -1.789 RESID 70 (F): N 118.929 118.929 116.284 2.645 RESID 71 (I): N 117.502 117.502 119.659 -2.157 N HA C CA CB H RESID 8 (K): -0.508 ----- ----- ----- ----- ----- RESID 9 (T): -1.349 ----- ----- ----- ----- ----- RESID 10 (D): -0.550 ----- ----- ----- ----- ----- RESID 11 (Y): -1.967 ----- ----- ----- ----- ----- RESID 12 (L): -0.953 ----- ----- ----- ----- ----- RESID 13 (M): 0.270 ----- ----- ----- ----- ----- RESID 14 (R): -1.711 ----- ----- ----- ----- ----- RESID 15 (L): 1.664 ----- ----- ----- ----- ----- RESID 16 (R): 2.834 ----- ----- ----- ----- ----- RESID 17 (R): -1.413 ----- ----- ----- ----- ----- RESID 18 (C): 0.092 ----- ----- ----- ----- ----- RESID 20 (T): -2.755 ----- ----- ----- ----- ----- RESID 21 (I): 8.749 ----- ----- ----- ----- ----- RESID 22 (D): -1.865 ----- ----- ----- ----- ----- RESID 23 (T): -0.700 ----- ----- ----- ----- ----- RESID 24 (L): 0.961 ----- ----- ----- ----- ----- RESID 25 (E): -0.930 ----- ----- ----- ----- ----- RESID 26 (R): 1.558 ----- ----- ----- ----- ----- RESID 27 (V): 0.685 ----- ----- ----- ----- ----- RESID 28 (I): 7.655 ----- ----- ----- ----- ----- RESID 29 (E): -3.357 ----- ----- ----- ----- ----- RESID 30 (K): -2.189 ----- ----- ----- ----- ----- RESID 31 (N): 0.041 ----- ----- ----- ----- ----- RESID 32 (K): -0.974 ----- ----- ----- ----- ----- RESID 33 (Y): 0.108 ----- ----- ----- ----- ----- RESID 34 (E): -1.337 ----- ----- ----- ----- ----- RESID 35 (L): -0.589 ----- ----- ----- ----- ----- RESID 36 (S): 0.662 ----- ----- ----- ----- ----- RESID 37 (D): 2.725 ----- ----- ----- ----- 0.510 RESID 38 (N): 1.145 ----- ----- ----- ----- ----- RESID 39 (E): 1.224 ----- ----- ----- ----- ----- RESID 40 (L): -0.022 ----- ----- ----- ----- ----- RESID 41 (A): -1.761 ----- ----- ----- ----- ----- RESID 42 (V): 4.941 ----- ----- ----- ----- ----- RESID 43 (F): 0.258 ----- ----- ----- ----- ----- RESID 44 (Y): 0.038 ----- ----- ----- ----- ----- RESID 45 (S): 0.321 ----- ----- ----- ----- ----- RESID 46 (A): 1.855 ----- ----- ----- ----- ----- RESID 47 (A): 2.293 ----- ----- ----- ----- ----- RESID 48 (D): 1.026 ----- ----- ----- ----- ----- RESID 49 (H): 0.430 ----- ----- ----- ----- ----- RESID 50 (R): -1.611 ----- ----- ----- ----- ----- RESID 51 (L): 1.940 ----- ----- ----- ----- ----- RESID 52 (A): 2.394 ----- ----- ----- ----- ----- RESID 53 (E): -0.546 ----- ----- ----- ----- ----- RESID 54 (L): -1.997 ----- ----- ----- ----- ----- RESID 55 (T): 2.212 ----- ----- ----- ----- ----- RESID 56 (M): -1.613 ----- ----- ----- ----- ----- RESID 57 (N): 2.002 ----- ----- ----- ----- ----- RESID 58 (K): -0.685 ----- ----- ----- ----- ----- RESID 59 (L): -8.788 ----- ----- ----- ----- ----- RESID 60 (Y): -2.561 ----- ----- ----- ----- ----- RESID 62 (K): 0.993 ----- ----- ----- ----- ----- RESID 63 (I): 7.181 ----- ----- ----- ----- ----- RESID 67 (V): 3.329 ----- ----- ----- ----- ----- RESID 68 (W): -1.850 ----- ----- ----- ----- ----- RESID 69 (K): -1.789 ----- ----- ----- ----- ----- RESID 70 (F): 2.645 ----- ----- ----- ----- ----- RESID 71 (I): -2.157 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 60 Average Difference: -0.213 +/- 2.736 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1 Average Difference: -0.510 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 115.282 -2.865 RESID 8 (K): N 121.105 121.105 122.925 -1.820 RESID 9 (T): N 113.324 113.324 111.481 1.843 RESID 10 (D): N 121.834 121.834 122.775 -0.941 RESID 11 (Y): N 116.789 116.789 118.796 -2.007 RESID 12 (L): N 121.549 121.549 122.025 -0.476 RESID 13 (M): N 116.111 116.111 115.194 0.917 RESID 14 (R): N 117.417 117.417 120.840 -3.423 RESID 15 (L): N 119.519 119.519 118.393 1.126 RESID 16 (R): N 121.725 121.725 118.158 3.567 RESID 17 (R): N 115.267 115.267 117.038 -1.771 RESID 18 (C): N 120.960 120.960 121.665 -0.705 RESID 20 (T): N 106.710 106.710 112.734 -6.024 RESID 21 (I): N 124.640 124.640 114.958 9.682 RESID 22 (D): N 118.648 118.648 120.748 -2.100 RESID 23 (T): N 115.236 115.236 115.839 -0.603 RESID 24 (L): N 124.130 124.130 122.929 1.201 RESID 25 (E): N 117.370 117.370 119.247 -1.877 RESID 26 (R): N 119.314 119.314 118.640 0.674 RESID 27 (V): N 122.593 122.593 120.910 1.683 RESID 28 (I): N 123.569 123.569 116.112 7.457 RESID 29 (E): N 118.032 118.032 120.361 -2.329 RESID 30 (K): N 116.536 116.536 118.542 -2.006 RESID 31 (N): N 117.098 117.098 117.808 -0.710 RESID 32 (K): N 119.676 119.676 119.786 -0.110 RESID 33 (Y): N 114.106 114.106 114.061 0.045 RESID 34 (E): N 117.370 117.370 118.328 -0.958 RESID 35 (L): N 118.834 118.834 121.191 -2.357 RESID 36 (S): N 116.159 116.159 115.288 0.871 RESID 37 (D): N 120.825 120.825 119.342 1.483 RESID 37 (D): H 8.838 8.838 8.691 0.147 RESID 38 (N): N 117.661 117.661 118.887 -1.226 RESID 39 (E): N 120.404 120.404 117.276 3.128 RESID 40 (L): N 120.350 120.350 121.374 -1.024 RESID 41 (A): N 118.587 118.587 121.503 -2.916 RESID 42 (V): N 118.763 118.763 114.664 4.099 RESID 43 (F): N 123.354 123.354 122.225 1.129 RESID 44 (Y): N 118.850 118.850 118.907 -0.057 RESID 45 (S): N 114.529 114.529 114.718 -0.189 RESID 46 (A): N 125.846 125.846 124.519 1.327 RESID 47 (A): N 123.097 123.097 121.209 1.888 RESID 48 (D): N 119.891 119.891 119.123 0.768 RESID 49 (H): N 119.869 119.869 120.406 -0.537 RESID 50 (R): N 118.614 118.614 119.615 -1.001 RESID 51 (L): N 121.642 121.642 119.935 1.707 RESID 52 (A): N 124.864 124.864 121.885 2.979 RESID 53 (E): N 117.347 117.347 117.849 -0.502 RESID 54 (L): N 118.288 118.288 121.546 -3.258 RESID 55 (T): N 116.900 116.900 114.614 2.286 RESID 56 (M): N 116.084 116.084 117.510 -1.426 RESID 57 (N): N 118.384 118.384 115.944 2.440 RESID 58 (K): N 117.541 117.541 119.138 -1.597 RESID 59 (L): N 117.548 117.548 125.105 -7.557 RESID 60 (Y): N 120.559 120.559 124.250 -3.691 RESID 62 (K): N 118.741 118.741 119.780 -1.039 RESID 63 (I): N 127.142 127.142 123.893 3.249 RESID 67 (V): N 123.569 123.569 121.063 2.506 RESID 68 (W): N 118.947 118.947 120.853 -1.906 RESID 69 (K): N 117.130 117.130 118.274 -1.144 RESID 70 (F): N 118.929 118.929 116.607 2.322 RESID 71 (I): N 117.502 117.502 120.759 -3.257 N HA C CA CB H RESID 8 (K): -1.820 ----- ----- ----- ----- ----- RESID 9 (T): 1.843 ----- ----- ----- ----- ----- RESID 10 (D): -0.941 ----- ----- ----- ----- ----- RESID 11 (Y): -2.007 ----- ----- ----- ----- ----- RESID 12 (L): -0.476 ----- ----- ----- ----- ----- RESID 13 (M): 0.917 ----- ----- ----- ----- ----- RESID 14 (R): -3.423 ----- ----- ----- ----- ----- RESID 15 (L): 1.126 ----- ----- ----- ----- ----- RESID 16 (R): 3.567 ----- ----- ----- ----- ----- RESID 17 (R): -1.771 ----- ----- ----- ----- ----- RESID 18 (C): -0.705 ----- ----- ----- ----- ----- RESID 20 (T): -6.024 ----- ----- ----- ----- ----- RESID 21 (I): 9.682 ----- ----- ----- ----- ----- RESID 22 (D): -2.100 ----- ----- ----- ----- ----- RESID 23 (T): -0.603 ----- ----- ----- ----- ----- RESID 24 (L): 1.201 ----- ----- ----- ----- ----- RESID 25 (E): -1.877 ----- ----- ----- ----- ----- RESID 26 (R): 0.674 ----- ----- ----- ----- ----- RESID 27 (V): 1.683 ----- ----- ----- ----- ----- RESID 28 (I): 7.457 ----- ----- ----- ----- ----- RESID 29 (E): -2.329 ----- ----- ----- ----- ----- RESID 30 (K): -2.006 ----- ----- ----- ----- ----- RESID 31 (N): -0.710 ----- ----- ----- ----- ----- RESID 32 (K): -0.110 ----- ----- ----- ----- ----- RESID 33 (Y): 0.045 ----- ----- ----- ----- ----- RESID 34 (E): -0.958 ----- ----- ----- ----- ----- RESID 35 (L): -2.357 ----- ----- ----- ----- ----- RESID 36 (S): 0.871 ----- ----- ----- ----- ----- RESID 37 (D): 1.483 ----- ----- ----- ----- 0.147 RESID 38 (N): -1.226 ----- ----- ----- ----- ----- RESID 39 (E): 3.128 ----- ----- ----- ----- ----- RESID 40 (L): -1.024 ----- ----- ----- ----- ----- RESID 41 (A): -2.916 ----- ----- ----- ----- ----- RESID 42 (V): 4.099 ----- ----- ----- ----- ----- RESID 43 (F): 1.129 ----- ----- ----- ----- ----- RESID 44 (Y): -0.057 ----- ----- ----- ----- ----- RESID 45 (S): -0.189 ----- ----- ----- ----- ----- RESID 46 (A): 1.327 ----- ----- ----- ----- ----- RESID 47 (A): 1.888 ----- ----- ----- ----- ----- RESID 48 (D): 0.768 ----- ----- ----- ----- ----- RESID 49 (H): -0.537 ----- ----- ----- ----- ----- RESID 50 (R): -1.001 ----- ----- ----- ----- ----- RESID 51 (L): 1.707 ----- ----- ----- ----- ----- RESID 52 (A): 2.979 ----- ----- ----- ----- ----- RESID 53 (E): -0.502 ----- ----- ----- ----- ----- RESID 54 (L): -3.258 ----- ----- ----- ----- ----- RESID 55 (T): 2.286 ----- ----- ----- ----- ----- RESID 56 (M): -1.426 ----- ----- ----- ----- ----- RESID 57 (N): 2.440 ----- ----- ----- ----- ----- RESID 58 (K): -1.597 ----- ----- ----- ----- ----- RESID 59 (L): -7.557 ----- ----- ----- ----- ----- RESID 60 (Y): -3.691 ----- ----- ----- ----- ----- RESID 62 (K): -1.039 ----- ----- ----- ----- ----- RESID 63 (I): 3.249 ----- ----- ----- ----- ----- RESID 67 (V): 2.506 ----- ----- ----- ----- ----- RESID 68 (W): -1.906 ----- ----- ----- ----- ----- RESID 69 (K): -1.144 ----- ----- ----- ----- ----- RESID 70 (F): 2.322 ----- ----- ----- ----- ----- RESID 71 (I): -3.257 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 60 Average Difference: 0.084 +/- 2.798 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.147 ppm Count: 1 Average Difference: -0.147 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 114.178 -1.761 RESID 8 (K): N 121.105 121.105 123.003 -1.898 RESID 9 (T): N 113.324 113.324 112.530 0.794 RESID 10 (D): N 121.834 121.834 122.977 -1.143 RESID 11 (Y): N 116.789 116.789 118.632 -1.843 RESID 12 (L): N 121.549 121.549 121.458 0.091 RESID 13 (M): N 116.111 116.111 116.335 -0.224 RESID 14 (R): N 117.417 117.417 120.090 -2.673 RESID 15 (L): N 119.519 119.519 116.714 2.805 RESID 16 (R): N 121.725 121.725 118.950 2.775 RESID 17 (R): N 115.267 115.267 116.387 -1.120 RESID 18 (C): N 120.960 120.960 120.745 0.215 RESID 20 (T): N 106.710 106.710 113.230 -6.520 RESID 21 (I): N 124.640 124.640 114.842 9.798 RESID 22 (D): N 118.648 118.648 120.520 -1.872 RESID 23 (T): N 115.236 115.236 115.462 -0.226 RESID 24 (L): N 124.130 124.130 123.470 0.660 RESID 25 (E): N 117.370 117.370 118.365 -0.995 RESID 26 (R): N 119.314 119.314 118.101 1.213 RESID 27 (V): N 122.593 122.593 121.517 1.076 RESID 28 (I): N 123.569 123.569 115.711 7.858 RESID 29 (E): N 118.032 118.032 121.177 -3.145 RESID 30 (K): N 116.536 116.536 118.190 -1.654 RESID 31 (N): N 117.098 117.098 117.667 -0.569 RESID 32 (K): N 119.676 119.676 118.671 1.005 RESID 33 (Y): N 114.106 114.106 114.769 -0.663 RESID 34 (E): N 117.370 117.370 118.173 -0.803 RESID 35 (L): N 118.834 118.834 120.496 -1.662 RESID 36 (S): N 116.159 116.159 115.107 1.052 RESID 37 (D): N 120.825 120.825 117.838 2.987 RESID 37 (D): H 8.838 8.838 8.583 0.255 RESID 38 (N): N 117.661 117.661 116.628 1.033 RESID 39 (E): N 120.404 120.404 118.359 2.045 RESID 40 (L): N 120.350 120.350 120.878 -0.528 RESID 41 (A): N 118.587 118.587 120.914 -2.327 RESID 42 (V): N 118.763 118.763 114.491 4.272 RESID 43 (F): N 123.354 123.354 123.179 0.175 RESID 44 (Y): N 118.850 118.850 117.579 1.271 RESID 45 (S): N 114.529 114.529 114.115 0.414 RESID 46 (A): N 125.846 125.846 123.730 2.116 RESID 47 (A): N 123.097 123.097 122.067 1.030 RESID 48 (D): N 119.891 119.891 118.484 1.407 RESID 49 (H): N 119.869 119.869 120.071 -0.202 RESID 50 (R): N 118.614 118.614 119.623 -1.009 RESID 51 (L): N 121.642 121.642 120.217 1.425 RESID 52 (A): N 124.864 124.864 122.012 2.852 RESID 53 (E): N 117.347 117.347 117.921 -0.574 RESID 54 (L): N 118.288 118.288 121.366 -3.078 RESID 55 (T): N 116.900 116.900 114.700 2.200 RESID 56 (M): N 116.084 116.084 118.424 -2.340 RESID 57 (N): N 118.384 118.384 116.666 1.718 RESID 58 (K): N 117.541 117.541 117.920 -0.379 RESID 59 (L): N 117.548 117.548 126.113 -8.565 RESID 60 (Y): N 120.559 120.559 125.701 -5.142 RESID 62 (K): N 118.741 118.741 119.658 -0.917 RESID 63 (I): N 127.142 127.142 123.955 3.187 RESID 67 (V): N 123.569 123.569 122.549 1.020 RESID 68 (W): N 118.947 118.947 119.833 -0.886 RESID 69 (K): N 117.130 117.130 120.085 -2.955 RESID 70 (F): N 118.929 118.929 115.474 3.455 RESID 71 (I): N 117.502 117.502 120.069 -2.567 N HA C CA CB H RESID 8 (K): -1.898 ----- ----- ----- ----- ----- RESID 9 (T): 0.794 ----- ----- ----- ----- ----- RESID 10 (D): -1.143 ----- ----- ----- ----- ----- RESID 11 (Y): -1.843 ----- ----- ----- ----- ----- RESID 12 (L): 0.091 ----- ----- ----- ----- ----- RESID 13 (M): -0.224 ----- ----- ----- ----- ----- RESID 14 (R): -2.673 ----- ----- ----- ----- ----- RESID 15 (L): 2.805 ----- ----- ----- ----- ----- RESID 16 (R): 2.775 ----- ----- ----- ----- ----- RESID 17 (R): -1.120 ----- ----- ----- ----- ----- RESID 18 (C): 0.215 ----- ----- ----- ----- ----- RESID 20 (T): -6.520 ----- ----- ----- ----- ----- RESID 21 (I): 9.798 ----- ----- ----- ----- ----- RESID 22 (D): -1.872 ----- ----- ----- ----- ----- RESID 23 (T): -0.226 ----- ----- ----- ----- ----- RESID 24 (L): 0.660 ----- ----- ----- ----- ----- RESID 25 (E): -0.995 ----- ----- ----- ----- ----- RESID 26 (R): 1.213 ----- ----- ----- ----- ----- RESID 27 (V): 1.076 ----- ----- ----- ----- ----- RESID 28 (I): 7.858 ----- ----- ----- ----- ----- RESID 29 (E): -3.145 ----- ----- ----- ----- ----- RESID 30 (K): -1.654 ----- ----- ----- ----- ----- RESID 31 (N): -0.569 ----- ----- ----- ----- ----- RESID 32 (K): 1.005 ----- ----- ----- ----- ----- RESID 33 (Y): -0.663 ----- ----- ----- ----- ----- RESID 34 (E): -0.803 ----- ----- ----- ----- ----- RESID 35 (L): -1.662 ----- ----- ----- ----- ----- RESID 36 (S): 1.052 ----- ----- ----- ----- ----- RESID 37 (D): 2.987 ----- ----- ----- ----- 0.255 RESID 38 (N): 1.033 ----- ----- ----- ----- ----- RESID 39 (E): 2.045 ----- ----- ----- ----- ----- RESID 40 (L): -0.528 ----- ----- ----- ----- ----- RESID 41 (A): -2.327 ----- ----- ----- ----- ----- RESID 42 (V): 4.272 ----- ----- ----- ----- ----- RESID 43 (F): 0.175 ----- ----- ----- ----- ----- RESID 44 (Y): 1.271 ----- ----- ----- ----- ----- RESID 45 (S): 0.414 ----- ----- ----- ----- ----- RESID 46 (A): 2.116 ----- ----- ----- ----- ----- RESID 47 (A): 1.030 ----- ----- ----- ----- ----- RESID 48 (D): 1.407 ----- ----- ----- ----- ----- RESID 49 (H): -0.202 ----- ----- ----- ----- ----- RESID 50 (R): -1.009 ----- ----- ----- ----- ----- RESID 51 (L): 1.425 ----- ----- ----- ----- ----- RESID 52 (A): 2.852 ----- ----- ----- ----- ----- RESID 53 (E): -0.574 ----- ----- ----- ----- ----- RESID 54 (L): -3.078 ----- ----- ----- ----- ----- RESID 55 (T): 2.200 ----- ----- ----- ----- ----- RESID 56 (M): -2.340 ----- ----- ----- ----- ----- RESID 57 (N): 1.718 ----- ----- ----- ----- ----- RESID 58 (K): -0.379 ----- ----- ----- ----- ----- RESID 59 (L): -8.565 ----- ----- ----- ----- ----- RESID 60 (Y): -5.142 ----- ----- ----- ----- ----- RESID 62 (K): -0.917 ----- ----- ----- ----- ----- RESID 63 (I): 3.187 ----- ----- ----- ----- ----- RESID 67 (V): 1.020 ----- ----- ----- ----- ----- RESID 68 (W): -0.886 ----- ----- ----- ----- ----- RESID 69 (K): -2.955 ----- ----- ----- ----- ----- RESID 70 (F): 3.455 ----- ----- ----- ----- ----- RESID 71 (I): -2.567 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 60 Average Difference: -0.028 +/- 2.866 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.255 ppm Count: 1 Average Difference: -0.255 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 115.277 -2.860 RESID 8 (K): N 121.105 121.105 123.035 -1.930 RESID 9 (T): N 113.324 113.324 111.955 1.369 RESID 10 (D): N 121.834 121.834 122.789 -0.955 RESID 11 (Y): N 116.789 116.789 118.952 -2.163 RESID 12 (L): N 121.549 121.549 121.729 -0.180 RESID 13 (M): N 116.111 116.111 116.240 -0.129 RESID 14 (R): N 117.417 117.417 119.108 -1.691 RESID 15 (L): N 119.519 119.519 118.976 0.543 RESID 16 (R): N 121.725 121.725 117.042 4.683 RESID 17 (R): N 115.267 115.267 116.357 -1.090 RESID 18 (C): N 120.960 120.960 120.147 0.813 RESID 20 (T): N 106.710 106.710 111.837 -5.127 RESID 21 (I): N 124.640 124.640 114.865 9.775 RESID 22 (D): N 118.648 118.648 120.581 -1.933 RESID 23 (T): N 115.236 115.236 115.972 -0.736 RESID 24 (L): N 124.130 124.130 123.140 0.990 RESID 25 (E): N 117.370 117.370 119.368 -1.998 RESID 26 (R): N 119.314 119.314 118.788 0.526 RESID 27 (V): N 122.593 122.593 121.508 1.085 RESID 28 (I): N 123.569 123.569 116.681 6.888 RESID 29 (E): N 118.032 118.032 119.932 -1.900 RESID 30 (K): N 116.536 116.536 117.882 -1.346 RESID 31 (N): N 117.098 117.098 117.082 0.016 RESID 32 (K): N 119.676 119.676 118.766 0.910 RESID 33 (Y): N 114.106 114.106 114.008 0.098 RESID 34 (E): N 117.370 117.370 118.396 -1.026 RESID 35 (L): N 118.834 118.834 119.852 -1.018 RESID 36 (S): N 116.159 116.159 114.764 1.395 RESID 37 (D): N 120.825 120.825 117.787 3.038 RESID 37 (D): H 8.838 8.838 8.159 0.679 RESID 38 (N): N 117.661 117.661 117.601 0.060 RESID 39 (E): N 120.404 120.404 119.461 0.943 RESID 40 (L): N 120.350 120.350 120.669 -0.319 RESID 41 (A): N 118.587 118.587 121.262 -2.675 RESID 42 (V): N 118.763 118.763 114.587 4.176 RESID 43 (F): N 123.354 123.354 122.991 0.363 RESID 44 (Y): N 118.850 118.850 118.532 0.318 RESID 45 (S): N 114.529 114.529 115.118 -0.589 RESID 46 (A): N 125.846 125.846 124.527 1.319 RESID 47 (A): N 123.097 123.097 121.285 1.812 RESID 48 (D): N 119.891 119.891 119.051 0.840 RESID 49 (H): N 119.869 119.869 120.374 -0.505 RESID 50 (R): N 118.614 118.614 119.776 -1.162 RESID 51 (L): N 121.642 121.642 120.018 1.624 RESID 52 (A): N 124.864 124.864 122.342 2.522 RESID 53 (E): N 117.347 117.347 117.968 -0.621 RESID 54 (L): N 118.288 118.288 120.675 -2.387 RESID 55 (T): N 116.900 116.900 114.411 2.489 RESID 56 (M): N 116.084 116.084 117.547 -1.463 RESID 57 (N): N 118.384 118.384 118.059 0.325 RESID 58 (K): N 117.541 117.541 119.358 -1.817 RESID 59 (L): N 117.548 117.548 125.685 -8.137 RESID 60 (Y): N 120.559 120.559 124.663 -4.104 RESID 62 (K): N 118.741 118.741 118.974 -0.233 RESID 63 (I): N 127.142 127.142 120.758 6.384 RESID 67 (V): N 123.569 123.569 120.991 2.578 RESID 68 (W): N 118.947 118.947 120.569 -1.622 RESID 69 (K): N 117.130 117.130 120.001 -2.871 RESID 70 (F): N 118.929 118.929 115.441 3.488 RESID 71 (I): N 117.502 117.502 120.448 -2.946 N HA C CA CB H RESID 8 (K): -1.930 ----- ----- ----- ----- ----- RESID 9 (T): 1.369 ----- ----- ----- ----- ----- RESID 10 (D): -0.955 ----- ----- ----- ----- ----- RESID 11 (Y): -2.163 ----- ----- ----- ----- ----- RESID 12 (L): -0.180 ----- ----- ----- ----- ----- RESID 13 (M): -0.129 ----- ----- ----- ----- ----- RESID 14 (R): -1.691 ----- ----- ----- ----- ----- RESID 15 (L): 0.543 ----- ----- ----- ----- ----- RESID 16 (R): 4.683 ----- ----- ----- ----- ----- RESID 17 (R): -1.090 ----- ----- ----- ----- ----- RESID 18 (C): 0.813 ----- ----- ----- ----- ----- RESID 20 (T): -5.127 ----- ----- ----- ----- ----- RESID 21 (I): 9.775 ----- ----- ----- ----- ----- RESID 22 (D): -1.933 ----- ----- ----- ----- ----- RESID 23 (T): -0.736 ----- ----- ----- ----- ----- RESID 24 (L): 0.990 ----- ----- ----- ----- ----- RESID 25 (E): -1.998 ----- ----- ----- ----- ----- RESID 26 (R): 0.526 ----- ----- ----- ----- ----- RESID 27 (V): 1.085 ----- ----- ----- ----- ----- RESID 28 (I): 6.888 ----- ----- ----- ----- ----- RESID 29 (E): -1.900 ----- ----- ----- ----- ----- RESID 30 (K): -1.346 ----- ----- ----- ----- ----- RESID 31 (N): 0.016 ----- ----- ----- ----- ----- RESID 32 (K): 0.910 ----- ----- ----- ----- ----- RESID 33 (Y): 0.098 ----- ----- ----- ----- ----- RESID 34 (E): -1.026 ----- ----- ----- ----- ----- RESID 35 (L): -1.018 ----- ----- ----- ----- ----- RESID 36 (S): 1.395 ----- ----- ----- ----- ----- RESID 37 (D): 3.038 ----- ----- ----- ----- 0.679 RESID 38 (N): 0.060 ----- ----- ----- ----- ----- RESID 39 (E): 0.943 ----- ----- ----- ----- ----- RESID 40 (L): -0.319 ----- ----- ----- ----- ----- RESID 41 (A): -2.675 ----- ----- ----- ----- ----- RESID 42 (V): 4.176 ----- ----- ----- ----- ----- RESID 43 (F): 0.363 ----- ----- ----- ----- ----- RESID 44 (Y): 0.318 ----- ----- ----- ----- ----- RESID 45 (S): -0.589 ----- ----- ----- ----- ----- RESID 46 (A): 1.319 ----- ----- ----- ----- ----- RESID 47 (A): 1.812 ----- ----- ----- ----- ----- RESID 48 (D): 0.840 ----- ----- ----- ----- ----- RESID 49 (H): -0.505 ----- ----- ----- ----- ----- RESID 50 (R): -1.162 ----- ----- ----- ----- ----- RESID 51 (L): 1.624 ----- ----- ----- ----- ----- RESID 52 (A): 2.522 ----- ----- ----- ----- ----- RESID 53 (E): -0.621 ----- ----- ----- ----- ----- RESID 54 (L): -2.387 ----- ----- ----- ----- ----- RESID 55 (T): 2.489 ----- ----- ----- ----- ----- RESID 56 (M): -1.463 ----- ----- ----- ----- ----- RESID 57 (N): 0.325 ----- ----- ----- ----- ----- RESID 58 (K): -1.817 ----- ----- ----- ----- ----- RESID 59 (L): -8.137 ----- ----- ----- ----- ----- RESID 60 (Y): -4.104 ----- ----- ----- ----- ----- RESID 62 (K): -0.233 ----- ----- ----- ----- ----- RESID 63 (I): 6.384 ----- ----- ----- ----- ----- RESID 67 (V): 2.578 ----- ----- ----- ----- ----- RESID 68 (W): -1.622 ----- ----- ----- ----- ----- RESID 69 (K): -2.871 ----- ----- ----- ----- ----- RESID 70 (F): 3.488 ----- ----- ----- ----- ----- RESID 71 (I): -2.946 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 60 Average Difference: -0.064 +/- 2.817 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.679 ppm Count: 1 Average Difference: -0.679 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 115.702 -3.285 RESID 8 (K): N 121.105 121.105 121.002 0.103 RESID 9 (T): N 113.324 113.324 112.595 0.729 RESID 10 (D): N 121.834 121.834 120.874 0.960 RESID 11 (Y): N 116.789 116.789 117.940 -1.151 RESID 12 (L): N 121.549 121.549 123.151 -1.602 RESID 13 (M): N 116.111 116.111 114.916 1.195 RESID 14 (R): N 117.417 117.417 118.405 -0.988 RESID 15 (L): N 119.519 119.519 119.725 -0.206 RESID 16 (R): N 121.725 121.725 118.721 3.004 RESID 17 (R): N 115.267 115.267 117.463 -2.196 RESID 18 (C): N 120.960 120.960 120.541 0.419 RESID 20 (T): N 106.710 106.710 112.514 -5.804 RESID 21 (I): N 124.640 124.640 115.932 8.708 RESID 22 (D): N 118.648 118.648 121.206 -2.558 RESID 23 (T): N 115.236 115.236 115.433 -0.197 RESID 24 (L): N 124.130 124.130 122.313 1.817 RESID 25 (E): N 117.370 117.370 119.314 -1.944 RESID 26 (R): N 119.314 119.314 119.376 -0.062 RESID 27 (V): N 122.593 122.593 121.043 1.550 RESID 28 (I): N 123.569 123.569 116.623 6.946 RESID 29 (E): N 118.032 118.032 120.938 -2.906 RESID 30 (K): N 116.536 116.536 117.961 -1.425 RESID 31 (N): N 117.098 117.098 118.037 -0.939 RESID 32 (K): N 119.676 119.676 118.617 1.059 RESID 33 (Y): N 114.106 114.106 115.471 -1.365 RESID 34 (E): N 117.370 117.370 118.556 -1.186 RESID 35 (L): N 118.834 118.834 119.997 -1.163 RESID 36 (S): N 116.159 116.159 114.993 1.166 RESID 37 (D): N 120.825 120.825 118.352 2.473 RESID 37 (D): H 8.838 8.838 8.304 0.534 RESID 38 (N): N 117.661 117.661 116.147 1.514 RESID 39 (E): N 120.404 120.404 119.086 1.318 RESID 40 (L): N 120.350 120.350 120.564 -0.214 RESID 41 (A): N 118.587 118.587 121.644 -3.057 RESID 42 (V): N 118.763 118.763 114.523 4.240 RESID 43 (F): N 123.354 123.354 122.654 0.700 RESID 44 (Y): N 118.850 118.850 119.129 -0.279 RESID 45 (S): N 114.529 114.529 114.812 -0.283 RESID 46 (A): N 125.846 125.846 124.890 0.956 RESID 47 (A): N 123.097 123.097 120.950 2.147 RESID 48 (D): N 119.891 119.891 118.906 0.985 RESID 49 (H): N 119.869 119.869 119.636 0.233 RESID 50 (R): N 118.614 118.614 119.717 -1.103 RESID 51 (L): N 121.642 121.642 120.478 1.164 RESID 52 (A): N 124.864 124.864 121.626 3.238 RESID 53 (E): N 117.347 117.347 117.931 -0.584 RESID 54 (L): N 118.288 118.288 121.718 -3.430 RESID 55 (T): N 116.900 116.900 115.211 1.689 RESID 56 (M): N 116.084 116.084 117.939 -1.855 RESID 57 (N): N 118.384 118.384 117.062 1.322 RESID 58 (K): N 117.541 117.541 118.246 -0.705 RESID 59 (L): N 117.548 117.548 125.867 -8.319 RESID 60 (Y): N 120.559 120.559 124.876 -4.317 RESID 62 (K): N 118.741 118.741 119.012 -0.271 RESID 63 (I): N 127.142 127.142 122.413 4.729 RESID 67 (V): N 123.569 123.569 120.454 3.115 RESID 68 (W): N 118.947 118.947 121.433 -2.486 RESID 69 (K): N 117.130 117.130 119.531 -2.401 RESID 70 (F): N 118.929 118.929 115.491 3.438 RESID 71 (I): N 117.502 117.502 120.102 -2.600 N HA C CA CB H RESID 8 (K): 0.103 ----- ----- ----- ----- ----- RESID 9 (T): 0.729 ----- ----- ----- ----- ----- RESID 10 (D): 0.960 ----- ----- ----- ----- ----- RESID 11 (Y): -1.151 ----- ----- ----- ----- ----- RESID 12 (L): -1.602 ----- ----- ----- ----- ----- RESID 13 (M): 1.195 ----- ----- ----- ----- ----- RESID 14 (R): -0.988 ----- ----- ----- ----- ----- RESID 15 (L): -0.206 ----- ----- ----- ----- ----- RESID 16 (R): 3.004 ----- ----- ----- ----- ----- RESID 17 (R): -2.196 ----- ----- ----- ----- ----- RESID 18 (C): 0.419 ----- ----- ----- ----- ----- RESID 20 (T): -5.804 ----- ----- ----- ----- ----- RESID 21 (I): 8.708 ----- ----- ----- ----- ----- RESID 22 (D): -2.558 ----- ----- ----- ----- ----- RESID 23 (T): -0.197 ----- ----- ----- ----- ----- RESID 24 (L): 1.817 ----- ----- ----- ----- ----- RESID 25 (E): -1.944 ----- ----- ----- ----- ----- RESID 26 (R): -0.062 ----- ----- ----- ----- ----- RESID 27 (V): 1.550 ----- ----- ----- ----- ----- RESID 28 (I): 6.946 ----- ----- ----- ----- ----- RESID 29 (E): -2.906 ----- ----- ----- ----- ----- RESID 30 (K): -1.425 ----- ----- ----- ----- ----- RESID 31 (N): -0.939 ----- ----- ----- ----- ----- RESID 32 (K): 1.059 ----- ----- ----- ----- ----- RESID 33 (Y): -1.365 ----- ----- ----- ----- ----- RESID 34 (E): -1.186 ----- ----- ----- ----- ----- RESID 35 (L): -1.163 ----- ----- ----- ----- ----- RESID 36 (S): 1.166 ----- ----- ----- ----- ----- RESID 37 (D): 2.473 ----- ----- ----- ----- 0.534 RESID 38 (N): 1.514 ----- ----- ----- ----- ----- RESID 39 (E): 1.318 ----- ----- ----- ----- ----- RESID 40 (L): -0.214 ----- ----- ----- ----- ----- RESID 41 (A): -3.057 ----- ----- ----- ----- ----- RESID 42 (V): 4.240 ----- ----- ----- ----- ----- RESID 43 (F): 0.700 ----- ----- ----- ----- ----- RESID 44 (Y): -0.279 ----- ----- ----- ----- ----- RESID 45 (S): -0.283 ----- ----- ----- ----- ----- RESID 46 (A): 0.956 ----- ----- ----- ----- ----- RESID 47 (A): 2.147 ----- ----- ----- ----- ----- RESID 48 (D): 0.985 ----- ----- ----- ----- ----- RESID 49 (H): 0.233 ----- ----- ----- ----- ----- RESID 50 (R): -1.103 ----- ----- ----- ----- ----- RESID 51 (L): 1.164 ----- ----- ----- ----- ----- RESID 52 (A): 3.238 ----- ----- ----- ----- ----- RESID 53 (E): -0.584 ----- ----- ----- ----- ----- RESID 54 (L): -3.430 ----- ----- ----- ----- ----- RESID 55 (T): 1.689 ----- ----- ----- ----- ----- RESID 56 (M): -1.855 ----- ----- ----- ----- ----- RESID 57 (N): 1.322 ----- ----- ----- ----- ----- RESID 58 (K): -0.705 ----- ----- ----- ----- ----- RESID 59 (L): -8.319 ----- ----- ----- ----- ----- RESID 60 (Y): -4.317 ----- ----- ----- ----- ----- RESID 62 (K): -0.271 ----- ----- ----- ----- ----- RESID 63 (I): 4.729 ----- ----- ----- ----- ----- RESID 67 (V): 3.115 ----- ----- ----- ----- ----- RESID 68 (W): -2.486 ----- ----- ----- ----- ----- RESID 69 (K): -2.401 ----- ----- ----- ----- ----- RESID 70 (F): 3.438 ----- ----- ----- ----- ----- RESID 71 (I): -2.600 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 60 Average Difference: -0.001 +/- 2.773 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.534 ppm Count: 1 Average Difference: -0.534 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (T): N 112.417 112.417 114.422 -2.005 RESID 8 (K): N 121.105 121.105 123.256 -2.151 RESID 9 (T): N 113.324 113.324 111.425 1.899 RESID 10 (D): N 121.834 121.834 123.154 -1.320 RESID 11 (Y): N 116.789 116.789 118.313 -1.524 RESID 12 (L): N 121.549 121.549 121.943 -0.394 RESID 13 (M): N 116.111 116.111 115.991 0.120 RESID 14 (R): N 117.417 117.417 119.213 -1.796 RESID 15 (L): N 119.519 119.519 119.791 -0.272 RESID 16 (R): N 121.725 121.725 117.717 4.008 RESID 17 (R): N 115.267 115.267 117.139 -1.872 RESID 18 (C): N 120.960 120.960 120.576 0.384 RESID 20 (T): N 106.710 106.710 112.781 -6.071 RESID 21 (I): N 124.640 124.640 115.934 8.706 RESID 22 (D): N 118.648 118.648 120.990 -2.342 RESID 23 (T): N 115.236 115.236 115.829 -0.593 RESID 24 (L): N 124.130 124.130 123.227 0.903 RESID 25 (E): N 117.370 117.370 116.921 0.449 RESID 26 (R): N 119.314 119.314 119.746 -0.432 RESID 27 (V): N 122.593 122.593 120.841 1.752 RESID 28 (I): N 123.569 123.569 117.076 6.493 RESID 29 (E): N 118.032 118.032 120.485 -2.453 RESID 30 (K): N 116.536 116.536 118.127 -1.591 RESID 31 (N): N 117.098 117.098 118.039 -0.941 RESID 32 (K): N 119.676 119.676 120.600 -0.924 RESID 33 (Y): N 114.106 114.106 116.340 -2.234 RESID 34 (E): N 117.370 117.370 118.057 -0.687 RESID 35 (L): N 118.834 118.834 120.181 -1.347 RESID 36 (S): N 116.159 116.159 115.144 1.015 RESID 37 (D): N 120.825 120.825 117.805 3.020 RESID 37 (D): H 8.838 8.838 8.370 0.468 RESID 38 (N): N 117.661 117.661 118.577 -0.916 RESID 39 (E): N 120.404 120.404 119.048 1.356 RESID 40 (L): N 120.350 120.350 120.070 0.280 RESID 41 (A): N 118.587 118.587 121.481 -2.894 RESID 42 (V): N 118.763 118.763 114.188 4.575 RESID 43 (F): N 123.354 123.354 122.781 0.573 RESID 44 (Y): N 118.850 118.850 118.435 0.415 RESID 45 (S): N 114.529 114.529 114.558 -0.029 RESID 46 (A): N 125.846 125.846 125.057 0.789 RESID 47 (A): N 123.097 123.097 120.783 2.314 RESID 48 (D): N 119.891 119.891 118.978 0.913 RESID 49 (H): N 119.869 119.869 119.303 0.566 RESID 50 (R): N 118.614 118.614 119.779 -1.165 RESID 51 (L): N 121.642 121.642 120.586 1.056 RESID 52 (A): N 124.864 124.864 121.701 3.163 RESID 53 (E): N 117.347 117.347 117.992 -0.645 RESID 54 (L): N 118.288 118.288 121.861 -3.573 RESID 55 (T): N 116.900 116.900 116.314 0.586 RESID 56 (M): N 116.084 116.084 117.067 -0.983 RESID 57 (N): N 118.384 118.384 117.066 1.318 RESID 58 (K): N 117.541 117.541 119.330 -1.789 RESID 59 (L): N 117.548 117.548 125.645 -8.097 RESID 60 (Y): N 120.559 120.559 123.381 -2.822 RESID 62 (K): N 118.741 118.741 119.652 -0.911 RESID 63 (I): N 127.142 127.142 122.962 4.180 RESID 67 (V): N 123.569 123.569 119.813 3.756 RESID 68 (W): N 118.947 118.947 120.644 -1.697 RESID 69 (K): N 117.130 117.130 121.102 -3.972 RESID 70 (F): N 118.929 118.929 114.463 4.466 RESID 71 (I): N 117.502 117.502 119.950 -2.448 N HA C CA CB H RESID 8 (K): -2.151 ----- ----- ----- ----- ----- RESID 9 (T): 1.899 ----- ----- ----- ----- ----- RESID 10 (D): -1.320 ----- ----- ----- ----- ----- RESID 11 (Y): -1.524 ----- ----- ----- ----- ----- RESID 12 (L): -0.394 ----- ----- ----- ----- ----- RESID 13 (M): 0.120 ----- ----- ----- ----- ----- RESID 14 (R): -1.796 ----- ----- ----- ----- ----- RESID 15 (L): -0.272 ----- ----- ----- ----- ----- RESID 16 (R): 4.008 ----- ----- ----- ----- ----- RESID 17 (R): -1.872 ----- ----- ----- ----- ----- RESID 18 (C): 0.384 ----- ----- ----- ----- ----- RESID 20 (T): -6.071 ----- ----- ----- ----- ----- RESID 21 (I): 8.706 ----- ----- ----- ----- ----- RESID 22 (D): -2.342 ----- ----- ----- ----- ----- RESID 23 (T): -0.593 ----- ----- ----- ----- ----- RESID 24 (L): 0.903 ----- ----- ----- ----- ----- RESID 25 (E): 0.449 ----- ----- ----- ----- ----- RESID 26 (R): -0.432 ----- ----- ----- ----- ----- RESID 27 (V): 1.752 ----- ----- ----- ----- ----- RESID 28 (I): 6.493 ----- ----- ----- ----- ----- RESID 29 (E): -2.453 ----- ----- ----- ----- ----- RESID 30 (K): -1.591 ----- ----- ----- ----- ----- RESID 31 (N): -0.941 ----- ----- ----- ----- ----- RESID 32 (K): -0.924 ----- ----- ----- ----- ----- RESID 33 (Y): -2.234 ----- ----- ----- ----- ----- RESID 34 (E): -0.687 ----- ----- ----- ----- ----- RESID 35 (L): -1.347 ----- ----- ----- ----- ----- RESID 36 (S): 1.015 ----- ----- ----- ----- ----- RESID 37 (D): 3.020 ----- ----- ----- ----- 0.468 RESID 38 (N): -0.916 ----- ----- ----- ----- ----- RESID 39 (E): 1.356 ----- ----- ----- ----- ----- RESID 40 (L): 0.280 ----- ----- ----- ----- ----- RESID 41 (A): -2.894 ----- ----- ----- ----- ----- RESID 42 (V): 4.575 ----- ----- ----- ----- ----- RESID 43 (F): 0.573 ----- ----- ----- ----- ----- RESID 44 (Y): 0.415 ----- ----- ----- ----- ----- RESID 45 (S): -0.029 ----- ----- ----- ----- ----- RESID 46 (A): 0.789 ----- ----- ----- ----- ----- RESID 47 (A): 2.314 ----- ----- ----- ----- ----- RESID 48 (D): 0.913 ----- ----- ----- ----- ----- RESID 49 (H): 0.566 ----- ----- ----- ----- ----- RESID 50 (R): -1.165 ----- ----- ----- ----- ----- RESID 51 (L): 1.056 ----- ----- ----- ----- ----- RESID 52 (A): 3.163 ----- ----- ----- ----- ----- RESID 53 (E): -0.645 ----- ----- ----- ----- ----- RESID 54 (L): -3.573 ----- ----- ----- ----- ----- RESID 55 (T): 0.586 ----- ----- ----- ----- ----- RESID 56 (M): -0.983 ----- ----- ----- ----- ----- RESID 57 (N): 1.318 ----- ----- ----- ----- ----- RESID 58 (K): -1.789 ----- ----- ----- ----- ----- RESID 59 (L): -8.097 ----- ----- ----- ----- ----- RESID 60 (Y): -2.822 ----- ----- ----- ----- ----- RESID 62 (K): -0.911 ----- ----- ----- ----- ----- RESID 63 (I): 4.180 ----- ----- ----- ----- ----- RESID 67 (V): 3.756 ----- ----- ----- ----- ----- RESID 68 (W): -1.697 ----- ----- ----- ----- ----- RESID 69 (K): -3.972 ----- ----- ----- ----- ----- RESID 70 (F): 4.466 ----- ----- ----- ----- ----- RESID 71 (I): -2.448 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 60 Average Difference: 0.064 +/- 2.774 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.468 ppm Count: 1 Average Difference: -0.468 +/- 0.000 ppm