For BMRB entry 25601: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.569 -2.840 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.378 -0.784 RESID 18 (E): H 8.700 8.700 8.248 0.452 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.832 1.204 RESID 21 (D): H 8.070 8.070 7.829 0.241 RESID 22 (T): N 109.090 109.090 113.035 -3.945 RESID 22 (T): H 7.886 7.886 8.162 -0.276 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.809 3.701 RESID 25 (C): H 7.940 7.940 7.894 0.046 RESID 26 (V): N 122.322 122.322 119.670 2.652 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.362 -2.614 RESID 39 (D): H 8.554 8.554 8.841 -0.287 RESID 40 (Q): N 117.015 117.015 117.379 -0.364 RESID 40 (Q): H 7.841 7.841 7.915 -0.074 RESID 41 (Q): N 118.149 118.149 119.865 -1.716 RESID 41 (Q): H 7.494 7.494 7.508 -0.015 RESID 42 (R): N 123.178 123.178 124.167 -0.989 RESID 42 (R): H 8.514 8.514 8.627 -0.113 RESID 43 (L): N 124.593 124.593 124.721 -0.128 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.295 18.810 RESID 47 (G): H 8.094 8.094 8.414 -0.320 RESID 48 (C): N 122.066 122.066 119.710 2.356 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.842 1.407 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.641 2.213 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.140 -4.592 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.547 5.469 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.915 0.429 RESID 71 (L): H 8.116 8.116 8.356 -0.240 RESID 72 (R): N 123.792 123.792 122.304 1.488 RESID 72 (R): H 8.624 8.624 8.583 0.041 RESID 73 (L): N 124.467 124.467 120.110 4.357 RESID 73 (L): H 8.352 8.352 8.702 -0.350 RESID 74 (R): N 122.301 122.301 115.837 6.464 RESID 74 (R): H 8.487 8.487 8.078 0.409 RESID 75 (G): N 111.035 111.035 106.906 4.129 RESID 75 (G): H 8.568 8.568 7.997 0.571 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.840 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.784 ----- ----- ----- ----- 0.452 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.204 ----- ----- ----- ----- 0.241 RESID 22 (T): -3.945 ----- ----- ----- ----- -0.276 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.701 ----- ----- ----- ----- 0.046 RESID 26 (V): 2.652 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.614 ----- ----- ----- ----- -0.287 RESID 40 (Q): -0.364 ----- ----- ----- ----- -0.074 RESID 41 (Q): -1.716 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.989 ----- ----- ----- ----- -0.113 RESID 43 (L): -0.128 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.810 ----- ----- ----- ----- -0.320 RESID 48 (C): 2.356 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.407 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.213 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.592 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.469 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.429 ----- ----- ----- ----- -0.240 RESID 72 (R): 1.488 ----- ----- ----- ----- 0.041 RESID 73 (L): 4.357 ----- ----- ----- ----- -0.350 RESID 74 (R): 6.464 ----- ----- ----- ----- 0.409 RESID 75 (G): 4.129 ----- ----- ----- ----- 0.571 DATA CS_STAT_INFO N RMS: 4.511 ppm Count: 69 Average Difference: -1.058 +/- 4.417 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: 0.445 ppm Count: 69 Average Difference: -0.013 +/- 0.448 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.418 -3.328 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.059 3.451 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 119.116 3.206 RESID 26 (V): H 8.123 8.123 7.964 0.159 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.193 -2.445 RESID 39 (D): H 8.554 8.554 8.750 -0.196 RESID 40 (Q): N 117.015 117.015 117.293 -0.278 RESID 40 (Q): H 7.841 7.841 7.854 -0.013 RESID 41 (Q): N 118.149 118.149 119.856 -1.707 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.146 -0.968 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.208 0.944 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.224 -14.751 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.198 18.907 RESID 47 (G): H 8.094 8.094 8.462 -0.368 RESID 48 (C): N 122.066 122.066 119.507 2.559 RESID 48 (C): H 8.001 8.001 7.961 0.040 RESID 49 (Q): N 123.249 123.249 123.511 -0.262 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.544 2.310 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.202 2.105 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.152 -4.604 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.547 5.469 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.978 0.366 RESID 71 (L): H 8.116 8.116 8.389 -0.273 RESID 72 (R): N 123.792 123.792 123.113 0.679 RESID 72 (R): H 8.624 8.624 8.702 -0.078 RESID 73 (L): N 124.467 124.467 123.033 1.434 RESID 73 (L): H 8.352 8.352 8.655 -0.303 RESID 74 (R): N 122.301 122.301 114.425 7.876 RESID 74 (R): H 8.487 8.487 8.769 -0.282 RESID 75 (G): N 111.035 111.035 107.268 3.767 RESID 75 (G): H 8.568 8.568 7.769 0.799 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.328 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.451 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.206 ----- ----- ----- ----- 0.159 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.445 ----- ----- ----- ----- -0.196 RESID 40 (Q): -0.278 ----- ----- ----- ----- -0.013 RESID 41 (Q): -1.707 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.968 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.944 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.751 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.907 ----- ----- ----- ----- -0.368 RESID 48 (C): 2.559 ----- ----- ----- ----- 0.040 RESID 49 (Q): -0.262 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.310 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.105 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.604 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.469 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.366 ----- ----- ----- ----- -0.273 RESID 72 (R): 0.679 ----- ----- ----- ----- -0.078 RESID 73 (L): 1.434 ----- ----- ----- ----- -0.303 RESID 74 (R): 7.876 ----- ----- ----- ----- -0.282 RESID 75 (G): 3.767 ----- ----- ----- ----- 0.799 DATA CS_STAT_INFO N RMS: 4.502 ppm Count: 69 Average Difference: -1.016 +/- 4.418 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: 0.446 ppm Count: 69 Average Difference: 0.000 +/- 0.449 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.573 -2.844 RESID 17 (V): H 8.944 8.944 8.824 0.120 RESID 18 (E): N 119.594 119.594 120.368 -0.774 RESID 18 (E): H 8.700 8.700 8.250 0.450 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.806 3.704 RESID 25 (C): H 7.940 7.940 7.893 0.047 RESID 26 (V): N 122.322 122.322 119.680 2.642 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.065 -2.317 RESID 39 (D): H 8.554 8.554 8.659 -0.105 RESID 40 (Q): N 117.015 117.015 117.406 -0.391 RESID 40 (Q): H 7.841 7.841 7.819 0.022 RESID 41 (Q): N 118.149 118.149 119.869 -1.720 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.129 -0.951 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.216 0.936 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.232 18.873 RESID 47 (G): H 8.094 8.094 8.464 -0.370 RESID 48 (C): N 122.066 122.066 119.507 2.559 RESID 48 (C): H 8.001 8.001 7.962 0.039 RESID 49 (Q): N 123.249 123.249 123.515 -0.266 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.543 2.311 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.202 2.105 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.152 -4.604 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.539 5.477 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 123.153 0.191 RESID 71 (L): H 8.116 8.116 8.337 -0.221 RESID 72 (R): N 123.792 123.792 123.303 0.489 RESID 72 (R): H 8.624 8.624 8.802 -0.178 RESID 73 (L): N 124.467 124.467 120.226 4.241 RESID 73 (L): H 8.352 8.352 8.251 0.101 RESID 74 (R): N 122.301 122.301 125.724 -3.423 RESID 74 (R): H 8.487 8.487 9.080 -0.593 RESID 75 (G): N 111.035 111.035 112.254 -1.219 RESID 75 (G): H 8.568 8.568 9.097 -0.529 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.844 ----- ----- ----- ----- 0.120 RESID 18 (E): -0.774 ----- ----- ----- ----- 0.450 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.704 ----- ----- ----- ----- 0.047 RESID 26 (V): 2.642 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.317 ----- ----- ----- ----- -0.105 RESID 40 (Q): -0.391 ----- ----- ----- ----- 0.022 RESID 41 (Q): -1.720 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.951 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.936 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.873 ----- ----- ----- ----- -0.370 RESID 48 (C): 2.559 ----- ----- ----- ----- 0.039 RESID 49 (Q): -0.266 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.311 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.105 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.604 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.477 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.191 ----- ----- ----- ----- -0.221 RESID 72 (R): 0.489 ----- ----- ----- ----- -0.178 RESID 73 (L): 4.241 ----- ----- ----- ----- 0.101 RESID 74 (R): -3.423 ----- ----- ----- ----- -0.593 RESID 75 (G): -1.219 ----- ----- ----- ----- -0.529 DATA CS_STAT_INFO N RMS: 4.423 ppm Count: 69 Average Difference: -0.802 +/- 4.382 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: 0.443 ppm Count: 69 Average Difference: 0.010 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.556 -2.827 RESID 17 (V): H 8.944 8.944 8.822 0.122 RESID 18 (E): N 119.594 119.594 120.408 -0.814 RESID 18 (E): H 8.700 8.700 8.242 0.458 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.737 1.299 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.414 -4.324 RESID 22 (T): H 7.886 7.886 8.324 -0.438 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.819 3.691 RESID 25 (C): H 7.940 7.940 7.896 0.044 RESID 26 (V): N 122.322 122.322 119.642 2.680 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.308 -2.560 RESID 39 (D): H 8.554 8.554 8.795 -0.241 RESID 40 (Q): N 117.015 117.015 117.350 -0.335 RESID 40 (Q): H 7.841 7.841 7.885 -0.044 RESID 41 (Q): N 118.149 118.149 119.878 -1.729 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.119 -0.941 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.233 -14.760 RESID 46 (A): H 8.986 8.986 8.877 0.109 RESID 47 (G): N 123.105 123.105 104.242 18.863 RESID 47 (G): H 8.094 8.094 8.467 -0.373 RESID 48 (C): N 122.066 122.066 119.509 2.557 RESID 48 (C): H 8.001 8.001 7.961 0.040 RESID 49 (Q): N 123.249 123.249 123.534 -0.285 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.543 2.311 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.201 2.106 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.537 -2.989 RESID 52 (D): H 8.166 8.166 8.753 -0.587 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.881 -2.866 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.527 5.489 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 122.813 0.531 RESID 71 (L): H 8.116 8.116 8.310 -0.194 RESID 72 (R): N 123.792 123.792 122.358 1.434 RESID 72 (R): H 8.624 8.624 8.332 0.292 RESID 73 (L): N 124.467 124.467 122.527 1.940 RESID 73 (L): H 8.352 8.352 8.202 0.150 RESID 74 (R): N 122.301 122.301 118.224 4.077 RESID 74 (R): H 8.487 8.487 8.204 0.283 RESID 75 (G): N 111.035 111.035 108.277 2.758 RESID 75 (G): H 8.568 8.568 8.327 0.241 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.827 ----- ----- ----- ----- 0.122 RESID 18 (E): -0.814 ----- ----- ----- ----- 0.458 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.299 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.324 ----- ----- ----- ----- -0.438 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.691 ----- ----- ----- ----- 0.044 RESID 26 (V): 2.680 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.560 ----- ----- ----- ----- -0.241 RESID 40 (Q): -0.335 ----- ----- ----- ----- -0.044 RESID 41 (Q): -1.729 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.941 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.760 ----- ----- ----- ----- 0.109 RESID 47 (G): 18.863 ----- ----- ----- ----- -0.373 RESID 48 (C): 2.557 ----- ----- ----- ----- 0.040 RESID 49 (Q): -0.285 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.311 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.106 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.989 ----- ----- ----- ----- -0.587 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.866 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.489 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.531 ----- ----- ----- ----- -0.194 RESID 72 (R): 1.434 ----- ----- ----- ----- 0.292 RESID 73 (L): 1.940 ----- ----- ----- ----- 0.150 RESID 74 (R): 4.077 ----- ----- ----- ----- 0.283 RESID 75 (G): 2.758 ----- ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 4.418 ppm Count: 69 Average Difference: -0.971 +/- 4.342 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: 0.435 ppm Count: 69 Average Difference: -0.019 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.722 1.314 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.452 -4.362 RESID 22 (T): H 7.886 7.886 8.322 -0.436 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.088 3.234 RESID 26 (V): H 8.123 8.123 7.961 0.162 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.200 -2.452 RESID 39 (D): H 8.554 8.554 8.703 -0.149 RESID 40 (Q): N 117.015 117.015 117.428 -0.413 RESID 40 (Q): H 7.841 7.841 7.833 0.008 RESID 41 (Q): N 118.149 118.149 119.878 -1.729 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.127 -0.949 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.229 -14.756 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.270 18.835 RESID 47 (G): H 8.094 8.094 8.413 -0.319 RESID 48 (C): N 122.066 122.066 119.685 2.381 RESID 48 (C): H 8.001 8.001 7.989 0.012 RESID 49 (Q): N 123.249 123.249 121.995 1.254 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.641 2.213 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.191 2.116 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 123.340 -2.792 RESID 52 (D): H 8.166 8.166 8.754 -0.588 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.542 5.474 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 122.680 0.664 RESID 71 (L): H 8.116 8.116 8.300 -0.184 RESID 72 (R): N 123.792 123.792 122.834 0.958 RESID 72 (R): H 8.624 8.624 8.763 -0.139 RESID 73 (L): N 124.467 124.467 117.598 6.869 RESID 73 (L): H 8.352 8.352 7.819 0.533 RESID 74 (R): N 122.301 122.301 122.307 -0.006 RESID 74 (R): H 8.487 8.487 8.632 -0.145 RESID 75 (G): N 111.035 111.035 107.185 3.850 RESID 75 (G): H 8.568 8.568 8.202 0.366 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.314 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.362 ----- ----- ----- ----- -0.436 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.234 ----- ----- ----- ----- 0.162 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.452 ----- ----- ----- ----- -0.149 RESID 40 (Q): -0.413 ----- ----- ----- ----- 0.008 RESID 41 (Q): -1.729 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.949 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.756 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.835 ----- ----- ----- ----- -0.319 RESID 48 (C): 2.381 ----- ----- ----- ----- 0.012 RESID 49 (Q): 1.254 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.213 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.116 ----- ----- ----- ----- 0.059 RESID 52 (D): -2.792 ----- ----- ----- ----- -0.588 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.474 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.664 ----- ----- ----- ----- -0.184 RESID 72 (R): 0.958 ----- ----- ----- ----- -0.139 RESID 73 (L): 6.869 ----- ----- ----- ----- 0.533 RESID 74 (R): -0.006 ----- ----- ----- ----- -0.145 RESID 75 (G): 3.850 ----- ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 4.467 ppm Count: 69 Average Difference: -1.028 +/- 4.379 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: 0.437 ppm Count: 69 Average Difference: -0.010 +/- 0.440 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.603 2.846 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.332 15.165 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.497 -2.768 RESID 17 (V): H 8.944 8.944 8.815 0.129 RESID 18 (E): N 119.594 119.594 120.544 -0.950 RESID 18 (E): H 8.700 8.700 8.215 0.485 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.741 1.295 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.420 -4.330 RESID 22 (T): H 7.886 7.886 8.325 -0.439 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.860 3.650 RESID 25 (C): H 7.940 7.940 7.907 0.033 RESID 26 (V): N 122.322 122.322 119.518 2.804 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 107.181 1.766 RESID 35 (G): H 8.502 8.502 8.186 0.316 RESID 36 (I): N 120.438 120.438 120.069 0.369 RESID 36 (I): H 6.186 6.186 7.632 -1.446 RESID 39 (D): N 113.748 113.748 116.370 -2.622 RESID 39 (D): H 8.554 8.554 8.794 -0.240 RESID 40 (Q): N 117.015 117.015 117.374 -0.359 RESID 40 (Q): H 7.841 7.841 7.885 -0.044 RESID 41 (Q): N 118.149 118.149 119.875 -1.726 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.137 -0.959 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.214 0.938 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.308 18.797 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.709 2.357 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.839 1.410 RESID 49 (Q): H 8.641 8.641 8.587 0.054 RESID 50 (L): N 125.854 125.854 123.590 2.264 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.321 -2.773 RESID 52 (D): H 8.166 8.166 8.738 -0.572 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.536 5.480 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 123.150 0.194 RESID 71 (L): H 8.116 8.116 8.277 -0.161 RESID 72 (R): N 123.792 123.792 122.484 1.308 RESID 72 (R): H 8.624 8.624 8.654 -0.030 RESID 73 (L): N 124.467 124.467 119.894 4.573 RESID 73 (L): H 8.352 8.352 8.349 0.003 RESID 74 (R): N 122.301 122.301 118.956 3.345 RESID 74 (R): H 8.487 8.487 8.582 -0.095 RESID 75 (G): N 111.035 111.035 106.470 4.565 RESID 75 (G): H 8.568 8.568 8.333 0.235 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.846 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.165 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.768 ----- ----- ----- ----- 0.129 RESID 18 (E): -0.950 ----- ----- ----- ----- 0.485 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.295 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.330 ----- ----- ----- ----- -0.439 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.650 ----- ----- ----- ----- 0.033 RESID 26 (V): 2.804 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 1.766 ----- ----- ----- ----- 0.316 RESID 36 (I): 0.369 ----- ----- ----- ----- -1.446 RESID 39 (D): -2.622 ----- ----- ----- ----- -0.240 RESID 40 (Q): -0.359 ----- ----- ----- ----- -0.044 RESID 41 (Q): -1.726 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.959 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.938 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.797 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.357 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.410 ----- ----- ----- ----- 0.054 RESID 50 (L): 2.264 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.773 ----- ----- ----- ----- -0.572 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.480 ----- ----- ----- ----- 0.337 RESID 71 (L): 0.194 ----- ----- ----- ----- -0.161 RESID 72 (R): 1.308 ----- ----- ----- ----- -0.030 RESID 73 (L): 4.573 ----- ----- ----- ----- 0.003 RESID 74 (R): 3.345 ----- ----- ----- ----- -0.095 RESID 75 (G): 4.565 ----- ----- ----- ----- 0.235 DATA CS_STAT_INFO N RMS: 4.443 ppm Count: 69 Average Difference: -1.073 +/- 4.343 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: 0.424 ppm Count: 69 Average Difference: -0.013 +/- 0.427 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.576 -2.847 RESID 17 (V): H 8.944 8.944 8.824 0.120 RESID 18 (E): N 119.594 119.594 120.360 -0.766 RESID 18 (E): H 8.700 8.700 8.252 0.448 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.803 3.707 RESID 25 (C): H 7.940 7.940 7.893 0.047 RESID 26 (V): N 122.322 122.322 119.687 2.635 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.418 -2.670 RESID 39 (D): H 8.554 8.554 8.799 -0.245 RESID 40 (Q): N 117.015 117.015 117.360 -0.345 RESID 40 (Q): H 7.841 7.841 7.888 -0.047 RESID 41 (Q): N 118.149 118.149 119.865 -1.716 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.134 -0.956 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.213 0.939 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.873 0.113 RESID 47 (G): N 123.105 123.105 104.383 18.722 RESID 47 (G): H 8.094 8.094 8.422 -0.328 RESID 48 (C): N 122.066 122.066 119.720 2.346 RESID 48 (C): H 8.001 8.001 7.976 0.025 RESID 49 (Q): N 123.249 123.249 121.567 1.682 RESID 49 (Q): H 8.641 8.641 8.590 0.051 RESID 50 (L): N 125.854 125.854 123.577 2.277 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.147 -4.599 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.542 5.474 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 122.694 0.650 RESID 71 (L): H 8.116 8.116 8.336 -0.220 RESID 72 (R): N 123.792 123.792 123.801 -0.009 RESID 72 (R): H 8.624 8.624 8.702 -0.078 RESID 73 (L): N 124.467 124.467 116.833 7.634 RESID 73 (L): H 8.352 8.352 7.998 0.354 RESID 74 (R): N 122.301 122.301 122.734 -0.433 RESID 74 (R): H 8.487 8.487 8.576 -0.089 RESID 75 (G): N 111.035 111.035 110.620 0.415 RESID 75 (G): H 8.568 8.568 9.146 -0.578 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.847 ----- ----- ----- ----- 0.120 RESID 18 (E): -0.766 ----- ----- ----- ----- 0.448 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.707 ----- ----- ----- ----- 0.047 RESID 26 (V): 2.635 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.670 ----- ----- ----- ----- -0.245 RESID 40 (Q): -0.345 ----- ----- ----- ----- -0.047 RESID 41 (Q): -1.716 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.956 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.939 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.113 RESID 47 (G): 18.722 ----- ----- ----- ----- -0.328 RESID 48 (C): 2.346 ----- ----- ----- ----- 0.025 RESID 49 (Q): 1.682 ----- ----- ----- ----- 0.051 RESID 50 (L): 2.277 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.599 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.474 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.650 ----- ----- ----- ----- -0.220 RESID 72 (R): -0.009 ----- ----- ----- ----- -0.078 RESID 73 (L): 7.634 ----- ----- ----- ----- 0.354 RESID 74 (R): -0.433 ----- ----- ----- ----- -0.089 RESID 75 (G): 0.415 ----- ----- ----- ----- -0.578 DATA CS_STAT_INFO N RMS: 4.464 ppm Count: 69 Average Difference: -0.935 +/- 4.397 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: 0.440 ppm Count: 69 Average Difference: 0.001 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.574 -2.845 RESID 17 (V): H 8.944 8.944 8.824 0.120 RESID 18 (E): N 119.594 119.594 120.365 -0.771 RESID 18 (E): H 8.700 8.700 8.251 0.449 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.805 3.705 RESID 25 (C): H 7.940 7.940 7.893 0.047 RESID 26 (V): N 122.322 122.322 119.682 2.640 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.258 -2.510 RESID 39 (D): H 8.554 8.554 8.764 -0.210 RESID 40 (Q): N 117.015 117.015 117.319 -0.304 RESID 40 (Q): H 7.841 7.841 7.862 -0.021 RESID 41 (Q): N 118.149 118.149 119.856 -1.707 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.141 -0.963 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.191 0.961 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.203 -14.730 RESID 46 (A): H 8.986 8.986 8.860 0.126 RESID 47 (G): N 123.105 123.105 104.107 18.998 RESID 47 (G): H 8.094 8.094 8.423 -0.329 RESID 48 (C): N 122.066 122.066 119.531 2.535 RESID 48 (C): H 8.001 8.001 7.984 0.017 RESID 49 (Q): N 123.249 123.249 122.851 0.398 RESID 49 (Q): H 8.641 8.641 8.583 0.058 RESID 50 (L): N 125.854 125.854 123.633 2.221 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.448 -2.900 RESID 52 (D): H 8.166 8.166 8.746 -0.580 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.550 5.466 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.904 0.440 RESID 71 (L): H 8.116 8.116 8.354 -0.238 RESID 72 (R): N 123.792 123.792 122.919 0.873 RESID 72 (R): H 8.624 8.624 8.819 -0.195 RESID 73 (L): N 124.467 124.467 117.502 6.965 RESID 73 (L): H 8.352 8.352 8.183 0.169 RESID 74 (R): N 122.301 122.301 118.337 3.964 RESID 74 (R): H 8.487 8.487 8.085 0.402 RESID 75 (G): N 111.035 111.035 108.356 2.679 RESID 75 (G): H 8.568 8.568 8.061 0.507 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.845 ----- ----- ----- ----- 0.120 RESID 18 (E): -0.771 ----- ----- ----- ----- 0.449 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.705 ----- ----- ----- ----- 0.047 RESID 26 (V): 2.640 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.510 ----- ----- ----- ----- -0.210 RESID 40 (Q): -0.304 ----- ----- ----- ----- -0.021 RESID 41 (Q): -1.707 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.963 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.961 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.730 ----- ----- ----- ----- 0.126 RESID 47 (G): 18.998 ----- ----- ----- ----- -0.329 RESID 48 (C): 2.535 ----- ----- ----- ----- 0.017 RESID 49 (Q): 0.398 ----- ----- ----- ----- 0.058 RESID 50 (L): 2.221 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.060 RESID 52 (D): -2.900 ----- ----- ----- ----- -0.580 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.466 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.440 ----- ----- ----- ----- -0.238 RESID 72 (R): 0.873 ----- ----- ----- ----- -0.195 RESID 73 (L): 6.965 ----- ----- ----- ----- 0.169 RESID 74 (R): 3.964 ----- ----- ----- ----- 0.402 RESID 75 (G): 2.679 ----- ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 4.476 ppm Count: 69 Average Difference: -1.047 +/- 4.384 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: 0.436 ppm Count: 69 Average Difference: -0.022 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.235 -2.506 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.109 -0.515 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.420 -3.330 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.033 3.477 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 118.996 3.326 RESID 26 (V): H 8.123 8.123 7.946 0.177 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.860 -3.112 RESID 39 (D): H 8.554 8.554 8.875 -0.321 RESID 40 (Q): N 117.015 117.015 117.487 -0.472 RESID 40 (Q): H 7.841 7.841 7.970 -0.129 RESID 41 (Q): N 118.149 118.149 119.695 -1.546 RESID 41 (Q): H 7.494 7.494 7.476 0.018 RESID 42 (R): N 123.178 123.178 123.723 -0.545 RESID 42 (R): H 8.514 8.514 8.626 -0.112 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.223 -14.750 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.174 18.931 RESID 47 (G): H 8.094 8.094 8.426 -0.332 RESID 48 (C): N 122.066 122.066 119.530 2.536 RESID 48 (C): H 8.001 8.001 7.985 0.016 RESID 49 (Q): N 123.249 123.249 122.853 0.396 RESID 49 (Q): H 8.641 8.641 8.582 0.059 RESID 50 (L): N 125.854 125.854 123.630 2.224 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.443 -2.895 RESID 52 (D): H 8.166 8.166 8.742 -0.576 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.544 5.472 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.881 0.463 RESID 71 (L): H 8.116 8.116 8.173 -0.057 RESID 72 (R): N 123.792 123.792 122.403 1.389 RESID 72 (R): H 8.624 8.624 8.783 -0.159 RESID 73 (L): N 124.467 124.467 116.974 7.493 RESID 73 (L): H 8.352 8.352 7.694 0.658 RESID 74 (R): N 122.301 122.301 118.655 3.646 RESID 74 (R): H 8.487 8.487 8.827 -0.340 RESID 75 (G): N 111.035 111.035 109.576 1.459 RESID 75 (G): H 8.568 8.568 8.273 0.295 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.506 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.515 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.330 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.477 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.326 ----- ----- ----- ----- 0.177 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -3.112 ----- ----- ----- ----- -0.321 RESID 40 (Q): -0.472 ----- ----- ----- ----- -0.129 RESID 41 (Q): -1.546 ----- ----- ----- ----- 0.018 RESID 42 (R): -0.545 ----- ----- ----- ----- -0.112 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.750 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.931 ----- ----- ----- ----- -0.332 RESID 48 (C): 2.536 ----- ----- ----- ----- 0.016 RESID 49 (Q): 0.396 ----- ----- ----- ----- 0.059 RESID 50 (L): 2.224 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -2.895 ----- ----- ----- ----- -0.576 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.472 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.463 ----- ----- ----- ----- -0.057 RESID 72 (R): 1.389 ----- ----- ----- ----- -0.159 RESID 73 (L): 7.493 ----- ----- ----- ----- 0.658 RESID 74 (R): 3.646 ----- ----- ----- ----- -0.340 RESID 75 (G): 1.459 ----- ----- ----- ----- 0.295 DATA CS_STAT_INFO N RMS: 4.479 ppm Count: 69 Average Difference: -1.052 +/- 4.386 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: 0.438 ppm Count: 69 Average Difference: -0.008 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.569 -2.840 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.378 -0.784 RESID 18 (E): H 8.700 8.700 8.248 0.452 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.059 3.451 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 119.118 3.204 RESID 26 (V): H 8.123 8.123 7.964 0.159 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.045 -2.297 RESID 39 (D): H 8.554 8.554 8.773 -0.219 RESID 40 (Q): N 117.015 117.015 117.367 -0.352 RESID 40 (Q): H 7.841 7.841 7.873 -0.032 RESID 41 (Q): N 118.149 118.149 119.893 -1.744 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.113 -0.935 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.225 0.927 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.239 -14.766 RESID 46 (A): H 8.986 8.986 8.880 0.106 RESID 47 (G): N 123.105 123.105 104.268 18.837 RESID 47 (G): H 8.094 8.094 8.470 -0.376 RESID 48 (C): N 122.066 122.066 119.511 2.555 RESID 48 (C): H 8.001 8.001 7.960 0.041 RESID 49 (Q): N 123.249 123.249 123.551 -0.302 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.565 2.289 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.331 -2.783 RESID 52 (D): H 8.166 8.166 8.737 -0.571 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.530 5.486 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.716 0.628 RESID 71 (L): H 8.116 8.116 8.299 -0.183 RESID 72 (R): N 123.792 123.792 123.091 0.701 RESID 72 (R): H 8.624 8.624 8.869 -0.245 RESID 73 (L): N 124.467 124.467 116.668 7.799 RESID 73 (L): H 8.352 8.352 8.255 0.097 RESID 74 (R): N 122.301 122.301 124.686 -2.385 RESID 74 (R): H 8.487 8.487 8.505 -0.018 RESID 75 (G): N 111.035 111.035 111.266 -0.231 RESID 75 (G): H 8.568 8.568 8.640 -0.072 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.840 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.784 ----- ----- ----- ----- 0.452 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.451 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.204 ----- ----- ----- ----- 0.159 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.297 ----- ----- ----- ----- -0.219 RESID 40 (Q): -0.352 ----- ----- ----- ----- -0.032 RESID 41 (Q): -1.744 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.935 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.927 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.766 ----- ----- ----- ----- 0.106 RESID 47 (G): 18.837 ----- ----- ----- ----- -0.376 RESID 48 (C): 2.555 ----- ----- ----- ----- 0.041 RESID 49 (Q): -0.302 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.289 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.783 ----- ----- ----- ----- -0.571 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.486 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.628 ----- ----- ----- ----- -0.183 RESID 72 (R): 0.701 ----- ----- ----- ----- -0.245 RESID 73 (L): 7.799 ----- ----- ----- ----- 0.097 RESID 74 (R): -2.385 ----- ----- ----- ----- -0.018 RESID 75 (G): -0.231 ----- ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 4.461 ppm Count: 69 Average Difference: -0.922 +/- 4.396 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: 0.429 ppm Count: 69 Average Difference: -0.003 +/- 0.432 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.568 -2.839 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.381 -0.787 RESID 18 (E): H 8.700 8.700 8.248 0.452 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.811 3.699 RESID 25 (C): H 7.940 7.940 7.894 0.046 RESID 26 (V): N 122.322 122.322 119.667 2.655 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.280 -2.532 RESID 39 (D): H 8.554 8.554 8.778 -0.224 RESID 40 (Q): N 117.015 117.015 117.350 -0.335 RESID 40 (Q): H 7.841 7.841 7.873 -0.032 RESID 41 (Q): N 118.149 118.149 119.868 -1.719 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.125 -0.947 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.209 0.943 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.223 -14.750 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.254 18.851 RESID 47 (G): H 8.094 8.094 8.413 -0.319 RESID 48 (C): N 122.066 122.066 119.680 2.386 RESID 48 (C): H 8.001 8.001 7.989 0.012 RESID 49 (Q): N 123.249 123.249 122.013 1.236 RESID 49 (Q): H 8.641 8.641 8.586 0.055 RESID 50 (L): N 125.854 125.854 123.595 2.259 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.145 -4.597 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.541 5.475 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.865 0.479 RESID 71 (L): H 8.116 8.116 8.288 -0.172 RESID 72 (R): N 123.792 123.792 123.054 0.738 RESID 72 (R): H 8.624 8.624 8.674 -0.050 RESID 73 (L): N 124.467 124.467 122.593 1.874 RESID 73 (L): H 8.352 8.352 8.578 -0.226 RESID 74 (R): N 122.301 122.301 124.657 -2.356 RESID 74 (R): H 8.487 8.487 8.614 -0.127 RESID 75 (G): N 111.035 111.035 109.448 1.587 RESID 75 (G): H 8.568 8.568 8.110 0.458 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.839 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.787 ----- ----- ----- ----- 0.452 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.699 ----- ----- ----- ----- 0.046 RESID 26 (V): 2.655 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.532 ----- ----- ----- ----- -0.224 RESID 40 (Q): -0.335 ----- ----- ----- ----- -0.032 RESID 41 (Q): -1.719 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.947 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.943 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.750 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.851 ----- ----- ----- ----- -0.319 RESID 48 (C): 2.386 ----- ----- ----- ----- 0.012 RESID 49 (Q): 1.236 ----- ----- ----- ----- 0.055 RESID 50 (L): 2.259 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.597 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.475 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.479 ----- ----- ----- ----- -0.172 RESID 72 (R): 0.738 ----- ----- ----- ----- -0.050 RESID 73 (L): 1.874 ----- ----- ----- ----- -0.226 RESID 74 (R): -2.356 ----- ----- ----- ----- -0.127 RESID 75 (G): 1.587 ----- ----- ----- ----- 0.458 DATA CS_STAT_INFO N RMS: 4.392 ppm Count: 69 Average Difference: -0.847 +/- 4.341 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: 0.437 ppm Count: 69 Average Difference: -0.007 +/- 0.440 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.558 -2.829 RESID 17 (V): H 8.944 8.944 8.822 0.122 RESID 18 (E): N 119.594 119.594 120.404 -0.810 RESID 18 (E): H 8.700 8.700 8.243 0.457 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.758 1.278 RESID 21 (D): H 8.070 8.070 7.838 0.233 RESID 22 (T): N 109.090 109.090 113.388 -4.298 RESID 22 (T): H 7.886 7.886 8.321 -0.435 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.052 3.458 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.035 3.287 RESID 26 (V): H 8.123 8.123 7.953 0.170 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.529 -2.781 RESID 39 (D): H 8.554 8.554 8.861 -0.307 RESID 40 (Q): N 117.015 117.015 117.366 -0.351 RESID 40 (Q): H 7.841 7.841 7.940 -0.099 RESID 41 (Q): N 118.149 118.149 119.848 -1.699 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.093 -0.915 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.734 -0.141 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.874 0.112 RESID 47 (G): N 123.105 123.105 104.291 18.814 RESID 47 (G): H 8.094 8.094 8.414 -0.320 RESID 48 (C): N 122.066 122.066 119.686 2.380 RESID 48 (C): H 8.001 8.001 7.990 0.011 RESID 49 (Q): N 123.249 123.249 121.984 1.265 RESID 49 (Q): H 8.641 8.641 8.586 0.055 RESID 50 (L): N 125.854 125.854 123.602 2.252 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.196 2.111 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.144 -4.596 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.543 5.473 RESID 70 (V): H 9.197 9.197 8.862 0.335 RESID 71 (L): N 123.344 123.344 123.830 -0.486 RESID 71 (L): H 8.116 8.116 8.380 -0.264 RESID 72 (R): N 123.792 123.792 121.152 2.640 RESID 72 (R): H 8.624 8.624 8.658 -0.034 RESID 73 (L): N 124.467 124.467 116.878 7.589 RESID 73 (L): H 8.352 8.352 8.365 -0.013 RESID 74 (R): N 122.301 122.301 118.955 3.346 RESID 74 (R): H 8.487 8.487 8.093 0.394 RESID 75 (G): N 111.035 111.035 108.385 2.650 RESID 75 (G): H 8.568 8.568 8.194 0.374 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.829 ----- ----- ----- ----- 0.122 RESID 18 (E): -0.810 ----- ----- ----- ----- 0.457 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.278 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.298 ----- ----- ----- ----- -0.435 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.458 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.287 ----- ----- ----- ----- 0.170 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.781 ----- ----- ----- ----- -0.307 RESID 40 (Q): -0.351 ----- ----- ----- ----- -0.099 RESID 41 (Q): -1.699 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.915 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.141 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.112 RESID 47 (G): 18.814 ----- ----- ----- ----- -0.320 RESID 48 (C): 2.380 ----- ----- ----- ----- 0.011 RESID 49 (Q): 1.265 ----- ----- ----- ----- 0.055 RESID 50 (L): 2.252 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.111 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.596 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.473 ----- ----- ----- ----- 0.335 RESID 71 (L): -0.486 ----- ----- ----- ----- -0.264 RESID 72 (R): 2.640 ----- ----- ----- ----- -0.034 RESID 73 (L): 7.589 ----- ----- ----- ----- -0.013 RESID 74 (R): 3.346 ----- ----- ----- ----- 0.394 RESID 75 (G): 2.650 ----- ----- ----- ----- 0.374 DATA CS_STAT_INFO N RMS: 4.525 ppm Count: 69 Average Difference: -1.041 +/- 4.436 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: 0.442 ppm Count: 69 Average Difference: -0.008 +/- 0.445 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.549 -2.820 RESID 17 (V): H 8.944 8.944 8.821 0.123 RESID 18 (E): N 119.594 119.594 120.424 -0.830 RESID 18 (E): H 8.700 8.700 8.239 0.461 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.825 3.685 RESID 25 (C): H 7.940 7.940 7.898 0.042 RESID 26 (V): N 122.322 122.322 119.627 2.695 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.969 -2.221 RESID 39 (D): H 8.554 8.554 8.728 -0.174 RESID 40 (Q): N 117.015 117.015 117.399 -0.384 RESID 40 (Q): H 7.841 7.841 7.854 -0.013 RESID 41 (Q): N 118.149 118.149 119.877 -1.728 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.147 -0.969 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.718 -0.125 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.398 1.239 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.349 18.756 RESID 47 (G): H 8.094 8.094 8.418 -0.324 RESID 48 (C): N 122.066 122.066 119.715 2.351 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 121.786 1.463 RESID 49 (Q): H 8.641 8.641 8.586 0.055 RESID 50 (L): N 125.854 125.854 123.533 2.321 RESID 50 (L): H 8.576 8.576 8.575 0.001 RESID 51 (E): N 123.307 123.307 121.202 2.105 RESID 51 (E): H 8.391 8.391 8.328 0.063 RESID 52 (D): N 120.548 120.548 125.154 -4.606 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.529 5.487 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.068 0.276 RESID 71 (L): H 8.116 8.116 8.353 -0.237 RESID 72 (R): N 123.792 123.792 124.039 -0.247 RESID 72 (R): H 8.624 8.624 8.706 -0.082 RESID 73 (L): N 124.467 124.467 123.205 1.262 RESID 73 (L): H 8.352 8.352 8.300 0.052 RESID 74 (R): N 122.301 122.301 120.466 1.835 RESID 74 (R): H 8.487 8.487 8.184 0.303 RESID 75 (G): N 111.035 111.035 107.880 3.155 RESID 75 (G): H 8.568 8.568 8.333 0.235 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.820 ----- ----- ----- ----- 0.123 RESID 18 (E): -0.830 ----- ----- ----- ----- 0.461 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.685 ----- ----- ----- ----- 0.042 RESID 26 (V): 2.695 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.221 ----- ----- ----- ----- -0.174 RESID 40 (Q): -0.384 ----- ----- ----- ----- -0.013 RESID 41 (Q): -1.728 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.969 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.125 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.239 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.756 ----- ----- ----- ----- -0.324 RESID 48 (C): 2.351 ----- ----- ----- ----- 0.015 RESID 49 (Q): 1.463 ----- ----- ----- ----- 0.055 RESID 50 (L): 2.321 ----- ----- ----- ----- 0.001 RESID 51 (E): 2.105 ----- ----- ----- ----- 0.063 RESID 52 (D): -4.606 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.487 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.276 ----- ----- ----- ----- -0.237 RESID 72 (R): -0.247 ----- ----- ----- ----- -0.082 RESID 73 (L): 1.262 ----- ----- ----- ----- 0.052 RESID 74 (R): 1.835 ----- ----- ----- ----- 0.303 RESID 75 (G): 3.155 ----- ----- ----- ----- 0.235 DATA CS_STAT_INFO N RMS: 4.391 ppm Count: 69 Average Difference: -0.910 +/- 4.327 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: 0.435 ppm Count: 69 Average Difference: -0.013 +/- 0.438 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.532 0.504 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.409 -3.319 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.089 3.233 RESID 26 (V): H 8.123 8.123 7.961 0.162 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.074 -2.326 RESID 39 (D): H 8.554 8.554 8.746 -0.192 RESID 40 (Q): N 117.015 117.015 117.331 -0.316 RESID 40 (Q): H 7.841 7.841 7.852 -0.011 RESID 41 (Q): N 118.149 118.149 119.849 -1.700 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.136 -0.958 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.205 0.947 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.220 -14.747 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.179 18.926 RESID 47 (G): H 8.094 8.094 8.463 -0.369 RESID 48 (C): N 122.066 122.066 119.510 2.556 RESID 48 (C): H 8.001 8.001 7.960 0.041 RESID 49 (Q): N 123.249 123.249 123.528 -0.279 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.559 2.295 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.304 -2.756 RESID 52 (D): H 8.166 8.166 8.717 -0.551 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.546 5.470 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.146 0.198 RESID 71 (L): H 8.116 8.116 8.379 -0.263 RESID 72 (R): N 123.792 123.792 122.760 1.032 RESID 72 (R): H 8.624 8.624 8.569 0.055 RESID 73 (L): N 124.467 124.467 120.531 3.936 RESID 73 (L): H 8.352 8.352 8.419 -0.067 RESID 74 (R): N 122.301 122.301 121.086 1.215 RESID 74 (R): H 8.487 8.487 8.406 0.081 RESID 75 (G): N 111.035 111.035 109.649 1.386 RESID 75 (G): H 8.568 8.568 8.419 0.149 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.504 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.319 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.233 ----- ----- ----- ----- 0.162 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.326 ----- ----- ----- ----- -0.192 RESID 40 (Q): -0.316 ----- ----- ----- ----- -0.011 RESID 41 (Q): -1.700 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.958 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.947 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.747 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.926 ----- ----- ----- ----- -0.369 RESID 48 (C): 2.556 ----- ----- ----- ----- 0.041 RESID 49 (Q): -0.279 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.295 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.756 ----- ----- ----- ----- -0.551 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.470 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.198 ----- ----- ----- ----- -0.263 RESID 72 (R): 1.032 ----- ----- ----- ----- 0.055 RESID 73 (L): 3.936 ----- ----- ----- ----- -0.067 RESID 74 (R): 1.215 ----- ----- ----- ----- 0.081 RESID 75 (G): 1.386 ----- ----- ----- ----- 0.149 DATA CS_STAT_INFO N RMS: 4.384 ppm Count: 69 Average Difference: -0.952 +/- 4.310 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: 0.427 ppm Count: 69 Average Difference: -0.005 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.515 -2.786 RESID 17 (V): H 8.944 8.944 8.817 0.127 RESID 18 (E): N 119.594 119.594 120.504 -0.910 RESID 18 (E): H 8.700 8.700 8.223 0.477 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.740 1.296 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.420 -4.330 RESID 22 (T): H 7.886 7.886 8.325 -0.439 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.849 3.661 RESID 25 (C): H 7.940 7.940 7.903 0.037 RESID 26 (V): N 122.322 122.322 119.554 2.768 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.042 -2.294 RESID 39 (D): H 8.554 8.554 8.709 -0.155 RESID 40 (Q): N 117.015 117.015 117.266 -0.251 RESID 40 (Q): H 7.841 7.841 7.831 0.010 RESID 41 (Q): N 118.149 118.149 119.836 -1.687 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.130 -0.952 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.285 18.820 RESID 47 (G): H 8.094 8.094 8.414 -0.320 RESID 48 (C): N 122.066 122.066 119.700 2.366 RESID 48 (C): H 8.001 8.001 7.988 0.013 RESID 49 (Q): N 123.249 123.249 121.907 1.342 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.633 2.221 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.140 -4.592 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.547 5.469 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 123.011 0.333 RESID 71 (L): H 8.116 8.116 8.385 -0.269 RESID 72 (R): N 123.792 123.792 123.440 0.352 RESID 72 (R): H 8.624 8.624 8.694 -0.070 RESID 73 (L): N 124.467 124.467 122.480 1.987 RESID 73 (L): H 8.352 8.352 8.553 -0.201 RESID 74 (R): N 122.301 122.301 123.046 -0.745 RESID 74 (R): H 8.487 8.487 8.465 0.022 RESID 75 (G): N 111.035 111.035 108.365 2.670 RESID 75 (G): H 8.568 8.568 8.289 0.279 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.786 ----- ----- ----- ----- 0.127 RESID 18 (E): -0.910 ----- ----- ----- ----- 0.477 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.296 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.330 ----- ----- ----- ----- -0.439 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.661 ----- ----- ----- ----- 0.037 RESID 26 (V): 2.768 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.294 ----- ----- ----- ----- -0.155 RESID 40 (Q): -0.251 ----- ----- ----- ----- 0.010 RESID 41 (Q): -1.687 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.952 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.820 ----- ----- ----- ----- -0.320 RESID 48 (C): 2.366 ----- ----- ----- ----- 0.013 RESID 49 (Q): 1.342 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.221 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.592 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.469 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.333 ----- ----- ----- ----- -0.269 RESID 72 (R): 0.352 ----- ----- ----- ----- -0.070 RESID 73 (L): 1.987 ----- ----- ----- ----- -0.201 RESID 74 (R): -0.745 ----- ----- ----- ----- 0.022 RESID 75 (G): 2.670 ----- ----- ----- ----- 0.279 DATA CS_STAT_INFO N RMS: 4.403 ppm Count: 69 Average Difference: -0.882 +/- 4.345 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: 0.438 ppm Count: 69 Average Difference: -0.004 +/- 0.441 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.527 -2.798 RESID 17 (V): H 8.944 8.944 8.819 0.125 RESID 18 (E): N 119.594 119.594 120.477 -0.883 RESID 18 (E): H 8.700 8.700 8.228 0.472 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.418 -3.328 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.842 3.668 RESID 25 (C): H 7.940 7.940 7.902 0.038 RESID 26 (V): N 122.322 122.322 119.578 2.744 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.187 -2.439 RESID 39 (D): H 8.554 8.554 8.801 -0.247 RESID 40 (Q): N 117.015 117.015 117.412 -0.397 RESID 40 (Q): H 7.841 7.841 7.880 -0.039 RESID 41 (Q): N 118.149 118.149 119.847 -1.698 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.154 -0.976 RESID 42 (R): H 8.514 8.514 8.627 -0.113 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.196 0.956 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.208 -14.735 RESID 46 (A): H 8.986 8.986 8.862 0.124 RESID 47 (G): N 123.105 123.105 104.417 18.688 RESID 47 (G): H 8.094 8.094 8.439 -0.345 RESID 48 (C): N 122.066 122.066 119.591 2.475 RESID 48 (C): H 8.001 8.001 7.950 0.051 RESID 49 (Q): N 123.249 123.249 121.312 1.937 RESID 49 (Q): H 8.641 8.641 8.596 0.045 RESID 50 (L): N 125.854 125.854 123.632 2.222 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.141 -4.593 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.556 5.460 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 123.150 0.194 RESID 71 (L): H 8.116 8.116 8.400 -0.284 RESID 72 (R): N 123.792 123.792 122.008 1.784 RESID 72 (R): H 8.624 8.624 8.756 -0.132 RESID 73 (L): N 124.467 124.467 119.686 4.781 RESID 73 (L): H 8.352 8.352 8.721 -0.369 RESID 74 (R): N 122.301 122.301 122.865 -0.564 RESID 74 (R): H 8.487 8.487 8.770 -0.283 RESID 75 (G): N 111.035 111.035 106.209 4.826 RESID 75 (G): H 8.568 8.568 7.867 0.701 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.798 ----- ----- ----- ----- 0.125 RESID 18 (E): -0.883 ----- ----- ----- ----- 0.472 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.328 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.668 ----- ----- ----- ----- 0.038 RESID 26 (V): 2.744 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.439 ----- ----- ----- ----- -0.247 RESID 40 (Q): -0.397 ----- ----- ----- ----- -0.039 RESID 41 (Q): -1.698 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.976 ----- ----- ----- ----- -0.113 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.956 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.735 ----- ----- ----- ----- 0.124 RESID 47 (G): 18.688 ----- ----- ----- ----- -0.345 RESID 48 (C): 2.475 ----- ----- ----- ----- 0.051 RESID 49 (Q): 1.937 ----- ----- ----- ----- 0.045 RESID 50 (L): 2.222 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.593 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.460 ----- ----- ----- ----- 0.337 RESID 71 (L): 0.194 ----- ----- ----- ----- -0.284 RESID 72 (R): 1.784 ----- ----- ----- ----- -0.132 RESID 73 (L): 4.781 ----- ----- ----- ----- -0.369 RESID 74 (R): -0.564 ----- ----- ----- ----- -0.283 RESID 75 (G): 4.826 ----- ----- ----- ----- 0.701 DATA CS_STAT_INFO N RMS: 4.446 ppm Count: 69 Average Difference: -0.983 +/- 4.368 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: 0.446 ppm Count: 69 Average Difference: -0.003 +/- 0.449 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.747 1.289 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.416 -4.326 RESID 22 (T): H 7.886 7.886 8.324 -0.438 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.967 3.543 RESID 25 (C): H 7.940 7.940 7.977 -0.037 RESID 26 (V): N 122.322 122.322 118.988 3.334 RESID 26 (V): H 8.123 8.123 7.929 0.194 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 121.681 -1.243 RESID 36 (I): H 6.186 6.186 7.610 -1.424 RESID 39 (D): N 113.748 113.748 116.614 -2.866 RESID 39 (D): H 8.554 8.554 8.852 -0.298 RESID 40 (Q): N 117.015 117.015 117.440 -0.425 RESID 40 (Q): H 7.841 7.841 7.932 -0.091 RESID 41 (Q): N 118.149 118.149 119.854 -1.705 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.126 -0.948 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.333 18.772 RESID 47 (G): H 8.094 8.094 8.417 -0.323 RESID 48 (C): N 122.066 122.066 119.724 2.342 RESID 48 (C): H 8.001 8.001 7.982 0.019 RESID 49 (Q): N 123.249 123.249 121.695 1.554 RESID 49 (Q): H 8.641 8.641 8.591 0.050 RESID 50 (L): N 125.854 125.854 123.629 2.225 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.191 2.116 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.730 -3.182 RESID 52 (D): H 8.166 8.166 8.768 -0.602 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.551 5.465 RESID 70 (V): H 9.197 9.197 8.861 0.336 RESID 71 (L): N 123.344 123.344 123.213 0.131 RESID 71 (L): H 8.116 8.116 8.376 -0.260 RESID 72 (R): N 123.792 123.792 122.047 1.745 RESID 72 (R): H 8.624 8.624 8.691 -0.067 RESID 73 (L): N 124.467 124.467 117.555 6.912 RESID 73 (L): H 8.352 8.352 8.513 -0.161 RESID 74 (R): N 122.301 122.301 121.984 0.317 RESID 74 (R): H 8.487 8.487 8.726 -0.239 RESID 75 (G): N 111.035 111.035 106.953 4.082 RESID 75 (G): H 8.568 8.568 7.977 0.591 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.289 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.326 ----- ----- ----- ----- -0.438 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.543 ----- ----- ----- ----- -0.037 RESID 26 (V): 3.334 ----- ----- ----- ----- 0.194 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -1.243 ----- ----- ----- ----- -1.424 RESID 39 (D): -2.866 ----- ----- ----- ----- -0.298 RESID 40 (Q): -0.425 ----- ----- ----- ----- -0.091 RESID 41 (Q): -1.705 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.948 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.772 ----- ----- ----- ----- -0.323 RESID 48 (C): 2.342 ----- ----- ----- ----- 0.019 RESID 49 (Q): 1.554 ----- ----- ----- ----- 0.050 RESID 50 (L): 2.225 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.116 ----- ----- ----- ----- 0.060 RESID 52 (D): -3.182 ----- ----- ----- ----- -0.602 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.465 ----- ----- ----- ----- 0.336 RESID 71 (L): 0.131 ----- ----- ----- ----- -0.260 RESID 72 (R): 1.745 ----- ----- ----- ----- -0.067 RESID 73 (L): 6.912 ----- ----- ----- ----- -0.161 RESID 74 (R): 0.317 ----- ----- ----- ----- -0.239 RESID 75 (G): 4.082 ----- ----- ----- ----- 0.591 DATA CS_STAT_INFO N RMS: 4.474 ppm Count: 69 Average Difference: -1.050 +/- 4.380 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: 0.429 ppm Count: 69 Average Difference: -0.001 +/- 0.432 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.572 -2.843 RESID 17 (V): H 8.944 8.944 8.824 0.120 RESID 18 (E): N 119.594 119.594 120.369 -0.775 RESID 18 (E): H 8.700 8.700 8.250 0.450 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.718 1.318 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.466 -4.376 RESID 22 (T): H 7.886 7.886 8.327 -0.441 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.939 3.571 RESID 25 (C): H 7.940 7.940 7.980 -0.040 RESID 26 (V): N 122.322 122.322 119.383 2.939 RESID 26 (V): H 8.123 8.123 7.986 0.137 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.234 -2.486 RESID 39 (D): H 8.554 8.554 8.688 -0.134 RESID 40 (Q): N 117.015 117.015 117.346 -0.331 RESID 40 (Q): H 7.841 7.841 7.830 0.011 RESID 41 (Q): N 118.149 118.149 119.879 -1.730 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.116 -0.938 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.230 -14.757 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.300 18.805 RESID 47 (G): H 8.094 8.094 8.414 -0.320 RESID 48 (C): N 122.066 122.066 119.704 2.362 RESID 48 (C): H 8.001 8.001 7.988 0.013 RESID 49 (Q): N 123.249 123.249 121.880 1.369 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.629 2.225 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 125.141 -4.593 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.540 5.476 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.990 0.354 RESID 71 (L): H 8.116 8.116 8.369 -0.253 RESID 72 (R): N 123.792 123.792 122.769 1.023 RESID 72 (R): H 8.624 8.624 8.808 -0.184 RESID 73 (L): N 124.467 124.467 122.446 2.021 RESID 73 (L): H 8.352 8.352 8.424 -0.072 RESID 74 (R): N 122.301 122.301 121.621 0.680 RESID 74 (R): H 8.487 8.487 8.251 0.236 RESID 75 (G): N 111.035 111.035 107.509 3.526 RESID 75 (G): H 8.568 8.568 8.381 0.187 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.843 ----- ----- ----- ----- 0.120 RESID 18 (E): -0.775 ----- ----- ----- ----- 0.450 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.318 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.376 ----- ----- ----- ----- -0.441 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.571 ----- ----- ----- ----- -0.040 RESID 26 (V): 2.939 ----- ----- ----- ----- 0.137 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.486 ----- ----- ----- ----- -0.134 RESID 40 (Q): -0.331 ----- ----- ----- ----- 0.011 RESID 41 (Q): -1.730 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.938 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.757 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.805 ----- ----- ----- ----- -0.320 RESID 48 (C): 2.362 ----- ----- ----- ----- 0.013 RESID 49 (Q): 1.369 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.225 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -4.593 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.476 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.354 ----- ----- ----- ----- -0.253 RESID 72 (R): 1.023 ----- ----- ----- ----- -0.184 RESID 73 (L): 2.021 ----- ----- ----- ----- -0.072 RESID 74 (R): 0.680 ----- ----- ----- ----- 0.236 RESID 75 (G): 3.526 ----- ----- ----- ----- 0.187 DATA CS_STAT_INFO N RMS: 4.416 ppm Count: 69 Average Difference: -0.924 +/- 4.350 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: 0.437 ppm Count: 69 Average Difference: -0.004 +/- 0.440 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.603 2.846 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.332 15.165 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.720 1.316 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.455 -4.365 RESID 22 (T): H 7.886 7.886 8.327 -0.441 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.089 3.233 RESID 26 (V): H 8.123 8.123 7.961 0.162 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 118.869 -4.374 RESID 34 (E): H 8.740 8.740 8.194 0.546 RESID 35 (G): N 108.947 108.947 107.406 1.541 RESID 35 (G): H 8.502 8.502 8.037 0.465 RESID 36 (I): N 120.438 120.438 122.758 -2.320 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.294 -2.546 RESID 39 (D): H 8.554 8.554 8.769 -0.215 RESID 40 (Q): N 117.015 117.015 117.325 -0.310 RESID 40 (Q): H 7.841 7.841 7.867 -0.026 RESID 41 (Q): N 118.149 118.149 119.853 -1.704 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.136 -0.958 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.226 -14.753 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.201 18.904 RESID 47 (G): H 8.094 8.094 8.462 -0.368 RESID 48 (C): N 122.066 122.066 119.507 2.559 RESID 48 (C): H 8.001 8.001 7.961 0.040 RESID 49 (Q): N 123.249 123.249 123.516 -0.267 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.558 2.296 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.201 2.106 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.347 -2.799 RESID 52 (D): H 8.166 8.166 8.765 -0.599 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.540 5.476 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.005 0.339 RESID 71 (L): H 8.116 8.116 8.360 -0.244 RESID 72 (R): N 123.792 123.792 122.347 1.445 RESID 72 (R): H 8.624 8.624 8.610 0.014 RESID 73 (L): N 124.467 124.467 121.098 3.369 RESID 73 (L): H 8.352 8.352 8.439 -0.087 RESID 74 (R): N 122.301 122.301 117.164 5.137 RESID 74 (R): H 8.487 8.487 8.251 0.236 RESID 75 (G): N 111.035 111.035 106.105 4.930 RESID 75 (G): H 8.568 8.568 8.152 0.416 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.846 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.165 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.316 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.365 ----- ----- ----- ----- -0.441 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.233 ----- ----- ----- ----- 0.162 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -4.374 ----- ----- ----- ----- 0.546 RESID 35 (G): 1.541 ----- ----- ----- ----- 0.465 RESID 36 (I): -2.320 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.546 ----- ----- ----- ----- -0.215 RESID 40 (Q): -0.310 ----- ----- ----- ----- -0.026 RESID 41 (Q): -1.704 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.958 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.753 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.904 ----- ----- ----- ----- -0.368 RESID 48 (C): 2.559 ----- ----- ----- ----- 0.040 RESID 49 (Q): -0.267 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.296 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.106 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.799 ----- ----- ----- ----- -0.599 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.476 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.339 ----- ----- ----- ----- -0.244 RESID 72 (R): 1.445 ----- ----- ----- ----- 0.014 RESID 73 (L): 3.369 ----- ----- ----- ----- -0.087 RESID 74 (R): 5.137 ----- ----- ----- ----- 0.236 RESID 75 (G): 4.930 ----- ----- ----- ----- 0.416 DATA CS_STAT_INFO N RMS: 4.488 ppm Count: 69 Average Difference: -1.022 +/- 4.402 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: 0.440 ppm Count: 69 Average Difference: -0.013 +/- 0.443 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.603 2.846 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.532 0.504 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.410 -3.320 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.059 3.451 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 119.115 3.207 RESID 26 (V): H 8.123 8.123 7.964 0.159 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.171 -2.423 RESID 39 (D): H 8.554 8.554 8.784 -0.230 RESID 40 (Q): N 117.015 117.015 117.335 -0.320 RESID 40 (Q): H 7.841 7.841 7.877 -0.036 RESID 41 (Q): N 118.149 118.149 119.738 -1.589 RESID 41 (Q): H 7.494 7.494 7.489 0.005 RESID 42 (R): N 123.178 123.178 123.501 -0.323 RESID 42 (R): H 8.514 8.514 8.618 -0.104 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.208 0.944 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.224 -14.751 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.196 18.909 RESID 47 (G): H 8.094 8.094 8.463 -0.369 RESID 48 (C): N 122.066 122.066 119.509 2.557 RESID 48 (C): H 8.001 8.001 7.960 0.041 RESID 49 (Q): N 123.249 123.249 123.522 -0.273 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.548 2.306 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.484 -2.936 RESID 52 (D): H 8.166 8.166 8.769 -0.603 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.510 5.506 RESID 70 (V): H 9.197 9.197 8.856 0.341 RESID 71 (L): N 123.344 123.344 122.038 1.306 RESID 71 (L): H 8.116 8.116 8.202 -0.086 RESID 72 (R): N 123.792 123.792 121.643 2.149 RESID 72 (R): H 8.624 8.624 8.739 -0.115 RESID 73 (L): N 124.467 124.467 115.389 9.078 RESID 73 (L): H 8.352 8.352 8.013 0.339 RESID 74 (R): N 122.301 122.301 116.549 5.752 RESID 74 (R): H 8.487 8.487 8.155 0.332 RESID 75 (G): N 111.035 111.035 106.870 4.165 RESID 75 (G): H 8.568 8.568 8.219 0.349 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.846 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.504 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.320 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.451 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.207 ----- ----- ----- ----- 0.159 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.423 ----- ----- ----- ----- -0.230 RESID 40 (Q): -0.320 ----- ----- ----- ----- -0.036 RESID 41 (Q): -1.589 ----- ----- ----- ----- 0.005 RESID 42 (R): -0.323 ----- ----- ----- ----- -0.104 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.944 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.751 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.909 ----- ----- ----- ----- -0.369 RESID 48 (C): 2.557 ----- ----- ----- ----- 0.041 RESID 49 (Q): -0.273 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.306 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.936 ----- ----- ----- ----- -0.603 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.506 ----- ----- ----- ----- 0.341 RESID 71 (L): 1.306 ----- ----- ----- ----- -0.086 RESID 72 (R): 2.149 ----- ----- ----- ----- -0.115 RESID 73 (L): 9.078 ----- ----- ----- ----- 0.339 RESID 74 (R): 5.752 ----- ----- ----- ----- 0.332 RESID 75 (G): 4.165 ----- ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 4.576 ppm Count: 69 Average Difference: -1.172 +/- 4.456 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: 0.433 ppm Count: 69 Average Difference: -0.016 +/- 0.436 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.540 -2.811 RESID 17 (V): H 8.944 8.944 8.820 0.124 RESID 18 (E): N 119.594 119.594 120.445 -0.851 RESID 18 (E): H 8.700 8.700 8.234 0.466 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.732 1.304 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.437 -4.347 RESID 22 (T): H 7.886 7.886 8.326 -0.440 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.832 3.678 RESID 25 (C): H 7.940 7.940 7.899 0.041 RESID 26 (V): N 122.322 122.322 119.607 2.715 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.066 -2.318 RESID 39 (D): H 8.554 8.554 8.843 -0.289 RESID 40 (Q): N 117.015 117.015 117.622 -0.607 RESID 40 (Q): H 7.841 7.841 7.912 -0.071 RESID 41 (Q): N 118.149 118.149 119.894 -1.745 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.105 -0.927 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.338 18.767 RESID 47 (G): H 8.094 8.094 8.417 -0.323 RESID 48 (C): N 122.066 122.066 119.724 2.342 RESID 48 (C): H 8.001 8.001 7.981 0.020 RESID 49 (Q): N 123.249 123.249 121.674 1.575 RESID 49 (Q): H 8.641 8.641 8.591 0.050 RESID 50 (L): N 125.854 125.854 123.629 2.225 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.343 -2.795 RESID 52 (D): H 8.166 8.166 8.737 -0.571 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.535 5.481 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 122.868 0.476 RESID 71 (L): H 8.116 8.116 8.161 -0.045 RESID 72 (R): N 123.792 123.792 122.536 1.256 RESID 72 (R): H 8.624 8.624 8.948 -0.324 RESID 73 (L): N 124.467 124.467 118.342 6.125 RESID 73 (L): H 8.352 8.352 8.016 0.336 RESID 74 (R): N 122.301 122.301 121.158 1.143 RESID 74 (R): H 8.487 8.487 8.103 0.384 RESID 75 (G): N 111.035 111.035 107.715 3.320 RESID 75 (G): H 8.568 8.568 8.625 -0.057 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.811 ----- ----- ----- ----- 0.124 RESID 18 (E): -0.851 ----- ----- ----- ----- 0.466 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.304 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.347 ----- ----- ----- ----- -0.440 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.678 ----- ----- ----- ----- 0.041 RESID 26 (V): 2.715 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.318 ----- ----- ----- ----- -0.289 RESID 40 (Q): -0.607 ----- ----- ----- ----- -0.071 RESID 41 (Q): -1.745 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.927 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.767 ----- ----- ----- ----- -0.323 RESID 48 (C): 2.342 ----- ----- ----- ----- 0.020 RESID 49 (Q): 1.575 ----- ----- ----- ----- 0.050 RESID 50 (L): 2.225 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.060 RESID 52 (D): -2.795 ----- ----- ----- ----- -0.571 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.481 ----- ----- ----- ----- 0.337 RESID 71 (L): 0.476 ----- ----- ----- ----- -0.045 RESID 72 (R): 1.256 ----- ----- ----- ----- -0.324 RESID 73 (L): 6.125 ----- ----- ----- ----- 0.336 RESID 74 (R): 1.143 ----- ----- ----- ----- 0.384 RESID 75 (G): 3.320 ----- ----- ----- ----- -0.057 DATA CS_STAT_INFO N RMS: 4.445 ppm Count: 69 Average Difference: -1.017 +/- 4.359 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: 0.437 ppm Count: 69 Average Difference: -0.012 +/- 0.440 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.556 -2.827 RESID 17 (V): H 8.944 8.944 8.822 0.122 RESID 18 (E): N 119.594 119.594 120.409 -0.815 RESID 18 (E): H 8.700 8.700 8.242 0.458 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.719 1.317 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.460 -4.370 RESID 22 (T): H 7.886 7.886 8.327 -0.441 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.820 3.690 RESID 25 (C): H 7.940 7.940 7.896 0.044 RESID 26 (V): N 122.322 122.322 119.641 2.681 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.172 -2.424 RESID 39 (D): H 8.554 8.554 8.766 -0.212 RESID 40 (Q): N 117.015 117.015 116.982 0.033 RESID 40 (Q): H 7.841 7.841 7.857 -0.016 RESID 41 (Q): N 118.149 118.149 119.878 -1.729 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.086 -0.908 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.219 0.933 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.234 -14.761 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.232 18.873 RESID 47 (G): H 8.094 8.094 8.429 -0.335 RESID 48 (C): N 122.066 122.066 119.528 2.538 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 122.860 0.389 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.575 2.279 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.147 -4.599 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.508 5.508 RESID 70 (V): H 9.197 9.197 8.853 0.344 RESID 71 (L): N 123.344 123.344 123.703 -0.359 RESID 71 (L): H 8.116 8.116 8.291 -0.175 RESID 72 (R): N 123.792 123.792 120.143 3.649 RESID 72 (R): H 8.624 8.624 8.741 -0.117 RESID 73 (L): N 124.467 124.467 120.362 4.105 RESID 73 (L): H 8.352 8.352 8.102 0.250 RESID 74 (R): N 122.301 122.301 122.092 0.209 RESID 74 (R): H 8.487 8.487 8.898 -0.411 RESID 75 (G): N 111.035 111.035 107.926 3.109 RESID 75 (G): H 8.568 8.568 8.179 0.389 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.827 ----- ----- ----- ----- 0.122 RESID 18 (E): -0.815 ----- ----- ----- ----- 0.458 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.317 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.370 ----- ----- ----- ----- -0.441 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.690 ----- ----- ----- ----- 0.044 RESID 26 (V): 2.681 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.424 ----- ----- ----- ----- -0.212 RESID 40 (Q): 0.033 ----- ----- ----- ----- -0.016 RESID 41 (Q): -1.729 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.908 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.933 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.761 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.873 ----- ----- ----- ----- -0.335 RESID 48 (C): 2.538 ----- ----- ----- ----- 0.015 RESID 49 (Q): 0.389 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.279 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.599 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.508 ----- ----- ----- ----- 0.344 RESID 71 (L): -0.359 ----- ----- ----- ----- -0.175 RESID 72 (R): 3.649 ----- ----- ----- ----- -0.117 RESID 73 (L): 4.105 ----- ----- ----- ----- 0.250 RESID 74 (R): 0.209 ----- ----- ----- ----- -0.411 RESID 75 (G): 3.109 ----- ----- ----- ----- 0.389 DATA CS_STAT_INFO N RMS: 4.454 ppm Count: 69 Average Difference: -0.964 +/- 4.380 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: 0.442 ppm Count: 69 Average Difference: -0.005 +/- 0.445 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.507 -2.778 RESID 17 (V): H 8.944 8.944 8.816 0.128 RESID 18 (E): N 119.594 119.594 120.522 -0.928 RESID 18 (E): H 8.700 8.700 8.219 0.481 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.728 1.308 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.445 -4.355 RESID 22 (T): H 7.886 7.886 8.326 -0.440 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.854 3.656 RESID 25 (C): H 7.940 7.940 7.905 0.035 RESID 26 (V): N 122.322 122.322 119.537 2.785 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.349 -2.601 RESID 39 (D): H 8.554 8.554 8.852 -0.298 RESID 40 (Q): N 117.015 117.015 117.430 -0.415 RESID 40 (Q): H 7.841 7.841 7.921 -0.080 RESID 41 (Q): N 118.149 118.149 119.854 -1.705 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.076 -0.898 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.732 -0.139 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.207 0.945 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.220 -14.747 RESID 46 (A): H 8.986 8.986 8.867 0.119 RESID 47 (G): N 123.105 123.105 104.243 18.862 RESID 47 (G): H 8.094 8.094 8.412 -0.318 RESID 48 (C): N 122.066 122.066 119.690 2.376 RESID 48 (C): H 8.001 8.001 7.988 0.013 RESID 49 (Q): N 123.249 123.249 121.963 1.286 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.631 2.223 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 125.141 -4.593 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.535 5.481 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.129 0.215 RESID 71 (L): H 8.116 8.116 8.400 -0.284 RESID 72 (R): N 123.792 123.792 121.745 2.047 RESID 72 (R): H 8.624 8.624 8.735 -0.111 RESID 73 (L): N 124.467 124.467 120.604 3.863 RESID 73 (L): H 8.352 8.352 8.858 -0.506 RESID 74 (R): N 122.301 122.301 117.438 4.863 RESID 74 (R): H 8.487 8.487 8.210 0.277 RESID 75 (G): N 111.035 111.035 106.735 4.300 RESID 75 (G): H 8.568 8.568 8.352 0.216 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.778 ----- ----- ----- ----- 0.128 RESID 18 (E): -0.928 ----- ----- ----- ----- 0.481 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.308 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.355 ----- ----- ----- ----- -0.440 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.656 ----- ----- ----- ----- 0.035 RESID 26 (V): 2.785 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.601 ----- ----- ----- ----- -0.298 RESID 40 (Q): -0.415 ----- ----- ----- ----- -0.080 RESID 41 (Q): -1.705 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.898 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.139 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.945 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.747 ----- ----- ----- ----- 0.119 RESID 47 (G): 18.862 ----- ----- ----- ----- -0.318 RESID 48 (C): 2.376 ----- ----- ----- ----- 0.013 RESID 49 (Q): 1.286 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.223 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.060 RESID 52 (D): -4.593 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.481 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.215 ----- ----- ----- ----- -0.284 RESID 72 (R): 2.047 ----- ----- ----- ----- -0.111 RESID 73 (L): 3.863 ----- ----- ----- ----- -0.506 RESID 74 (R): 4.863 ----- ----- ----- ----- 0.277 RESID 75 (G): 4.300 ----- ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 4.489 ppm Count: 69 Average Difference: -1.031 +/- 4.401 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: 0.444 ppm Count: 69 Average Difference: 0.001 +/- 0.447 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.235 -2.506 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.108 -0.514 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.771 1.265 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.362 -4.272 RESID 22 (T): H 7.886 7.886 8.317 -0.431 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.874 3.636 RESID 25 (C): H 7.940 7.940 7.911 0.029 RESID 26 (V): N 122.322 122.322 119.468 2.854 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.278 -2.530 RESID 39 (D): H 8.554 8.554 8.711 -0.157 RESID 40 (Q): N 117.015 117.015 117.219 -0.204 RESID 40 (Q): H 7.841 7.841 7.837 0.004 RESID 41 (Q): N 118.149 118.149 119.853 -1.704 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.120 -0.942 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.729 -0.136 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.354 RESID 45 (F): N 125.152 125.152 124.218 0.934 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.232 -14.759 RESID 46 (A): H 8.986 8.986 8.874 0.112 RESID 47 (G): N 123.105 123.105 104.277 18.828 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.659 2.407 RESID 48 (C): H 8.001 8.001 7.991 0.010 RESID 49 (Q): N 123.249 123.249 122.121 1.128 RESID 49 (Q): H 8.641 8.641 8.585 0.056 RESID 50 (L): N 125.854 125.854 123.594 2.260 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.145 -4.597 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.537 5.479 RESID 70 (V): H 9.197 9.197 8.853 0.344 RESID 71 (L): N 123.344 123.344 123.411 -0.067 RESID 71 (L): H 8.116 8.116 8.383 -0.267 RESID 72 (R): N 123.792 123.792 120.980 2.812 RESID 72 (R): H 8.624 8.624 8.761 -0.137 RESID 73 (L): N 124.467 124.467 123.986 0.481 RESID 73 (L): H 8.352 8.352 8.925 -0.573 RESID 74 (R): N 122.301 122.301 120.376 1.925 RESID 74 (R): H 8.487 8.487 8.740 -0.253 RESID 75 (G): N 111.035 111.035 107.493 3.542 RESID 75 (G): H 8.568 8.568 7.773 0.795 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.506 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.514 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.265 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.272 ----- ----- ----- ----- -0.431 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.636 ----- ----- ----- ----- 0.029 RESID 26 (V): 2.854 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.530 ----- ----- ----- ----- -0.157 RESID 40 (Q): -0.204 ----- ----- ----- ----- 0.004 RESID 41 (Q): -1.704 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.942 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.136 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.934 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.759 ----- ----- ----- ----- 0.112 RESID 47 (G): 18.828 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.407 ----- ----- ----- ----- 0.010 RESID 49 (Q): 1.128 ----- ----- ----- ----- 0.056 RESID 50 (L): 2.260 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.597 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.479 ----- ----- ----- ----- 0.344 RESID 71 (L): -0.067 ----- ----- ----- ----- -0.267 RESID 72 (R): 2.812 ----- ----- ----- ----- -0.137 RESID 73 (L): 0.481 ----- ----- ----- ----- -0.573 RESID 74 (R): 1.925 ----- ----- ----- ----- -0.253 RESID 75 (G): 3.542 ----- ----- ----- ----- 0.795 DATA CS_STAT_INFO N RMS: 4.422 ppm Count: 69 Average Difference: -0.948 +/- 4.351 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: 0.452 ppm Count: 69 Average Difference: 0.004 +/- 0.455 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.581 -2.852 RESID 17 (V): H 8.944 8.944 8.825 0.119 RESID 18 (E): N 119.594 119.594 120.348 -0.754 RESID 18 (E): H 8.700 8.700 8.254 0.446 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.760 1.276 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.385 -4.295 RESID 22 (T): H 7.886 7.886 8.321 -0.435 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.798 3.712 RESID 25 (C): H 7.940 7.940 7.892 0.048 RESID 26 (V): N 122.322 122.322 119.698 2.624 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.040 -2.292 RESID 39 (D): H 8.554 8.554 8.792 -0.238 RESID 40 (Q): N 117.015 117.015 117.385 -0.370 RESID 40 (Q): H 7.841 7.841 7.887 -0.046 RESID 41 (Q): N 118.149 118.149 119.909 -1.760 RESID 41 (Q): H 7.494 7.494 7.513 -0.019 RESID 42 (R): N 123.178 123.178 124.104 -0.926 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.723 -0.130 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.213 0.939 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.304 18.801 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.710 2.356 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.836 1.413 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.598 2.256 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.145 -4.597 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.506 5.510 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.810 0.534 RESID 71 (L): H 8.116 8.116 8.295 -0.179 RESID 72 (R): N 123.792 123.792 122.117 1.675 RESID 72 (R): H 8.624 8.624 8.560 0.064 RESID 73 (L): N 124.467 124.467 120.323 4.144 RESID 73 (L): H 8.352 8.352 8.461 -0.109 RESID 74 (R): N 122.301 122.301 121.419 0.882 RESID 74 (R): H 8.487 8.487 8.587 -0.100 RESID 75 (G): N 111.035 111.035 106.242 4.793 RESID 75 (G): H 8.568 8.568 8.186 0.382 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.852 ----- ----- ----- ----- 0.119 RESID 18 (E): -0.754 ----- ----- ----- ----- 0.446 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.276 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.295 ----- ----- ----- ----- -0.435 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.712 ----- ----- ----- ----- 0.048 RESID 26 (V): 2.624 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.292 ----- ----- ----- ----- -0.238 RESID 40 (Q): -0.370 ----- ----- ----- ----- -0.046 RESID 41 (Q): -1.760 ----- ----- ----- ----- -0.019 RESID 42 (R): -0.926 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.130 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.939 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.801 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.356 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.413 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.256 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.597 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.510 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.534 ----- ----- ----- ----- -0.179 RESID 72 (R): 1.675 ----- ----- ----- ----- 0.064 RESID 73 (L): 4.144 ----- ----- ----- ----- -0.109 RESID 74 (R): 0.882 ----- ----- ----- ----- -0.100 RESID 75 (G): 4.793 ----- ----- ----- ----- 0.382 DATA CS_STAT_INFO N RMS: 4.455 ppm Count: 69 Average Difference: -0.990 +/- 4.376 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: 0.438 ppm Count: 69 Average Difference: -0.006 +/- 0.441 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.487 -2.758 RESID 17 (V): H 8.944 8.944 8.814 0.130 RESID 18 (E): N 119.594 119.594 120.567 -0.973 RESID 18 (E): H 8.700 8.700 8.211 0.489 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.866 3.644 RESID 25 (C): H 7.940 7.940 7.908 0.032 RESID 26 (V): N 122.322 122.322 119.499 2.823 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.846 2.101 RESID 35 (G): H 8.502 8.502 8.298 0.204 RESID 36 (I): N 120.438 120.438 122.757 -2.319 RESID 36 (I): H 6.186 6.186 7.800 -1.614 RESID 39 (D): N 113.748 113.748 117.591 -3.843 RESID 39 (D): H 8.554 8.554 8.483 0.071 RESID 40 (Q): N 117.015 117.015 117.320 -0.305 RESID 40 (Q): H 7.841 7.841 7.903 -0.062 RESID 41 (Q): N 118.149 118.149 119.866 -1.717 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.104 -0.926 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.729 -0.136 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.398 1.239 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.206 0.946 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.222 -14.749 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.199 18.906 RESID 47 (G): H 8.094 8.094 8.465 -0.371 RESID 48 (C): N 122.066 122.066 119.511 2.555 RESID 48 (C): H 8.001 8.001 7.959 0.042 RESID 49 (Q): N 123.249 123.249 123.537 -0.288 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.533 2.321 RESID 50 (L): H 8.576 8.576 8.575 0.001 RESID 51 (E): N 123.307 123.307 121.202 2.105 RESID 51 (E): H 8.391 8.391 8.328 0.063 RESID 52 (D): N 120.548 120.548 125.154 -4.606 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.541 5.475 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 122.573 0.771 RESID 71 (L): H 8.116 8.116 8.503 -0.387 RESID 72 (R): N 123.792 123.792 122.718 1.074 RESID 72 (R): H 8.624 8.624 8.669 -0.045 RESID 73 (L): N 124.467 124.467 120.002 4.465 RESID 73 (L): H 8.352 8.352 8.484 -0.132 RESID 74 (R): N 122.301 122.301 118.283 4.018 RESID 74 (R): H 8.487 8.487 7.981 0.506 RESID 75 (G): N 111.035 111.035 108.992 2.043 RESID 75 (G): H 8.568 8.568 8.417 0.151 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.758 ----- ----- ----- ----- 0.130 RESID 18 (E): -0.973 ----- ----- ----- ----- 0.489 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.644 ----- ----- ----- ----- 0.032 RESID 26 (V): 2.823 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.101 ----- ----- ----- ----- 0.204 RESID 36 (I): -2.319 ----- ----- ----- ----- -1.614 RESID 39 (D): -3.843 ----- ----- ----- ----- 0.071 RESID 40 (Q): -0.305 ----- ----- ----- ----- -0.062 RESID 41 (Q): -1.717 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.926 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.136 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.239 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.946 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.749 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.906 ----- ----- ----- ----- -0.371 RESID 48 (C): 2.555 ----- ----- ----- ----- 0.042 RESID 49 (Q): -0.288 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.321 ----- ----- ----- ----- 0.001 RESID 51 (E): 2.105 ----- ----- ----- ----- 0.063 RESID 52 (D): -4.606 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.475 ----- ----- ----- ----- 0.337 RESID 71 (L): 0.771 ----- ----- ----- ----- -0.387 RESID 72 (R): 1.074 ----- ----- ----- ----- -0.045 RESID 73 (L): 4.465 ----- ----- ----- ----- -0.132 RESID 74 (R): 4.018 ----- ----- ----- ----- 0.506 RESID 75 (G): 2.043 ----- ----- ----- ----- 0.151 DATA CS_STAT_INFO N RMS: 4.458 ppm Count: 69 Average Difference: -0.957 +/- 4.386 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: 0.440 ppm Count: 69 Average Difference: -0.014 +/- 0.443 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.235 -2.506 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.108 -0.514 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.719 1.317 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.465 -4.375 RESID 22 (T): H 7.886 7.886 8.325 -0.439 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.880 3.630 RESID 25 (C): H 7.940 7.940 7.913 0.027 RESID 26 (V): N 122.322 122.322 119.448 2.874 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.273 -2.525 RESID 39 (D): H 8.554 8.554 8.774 -0.220 RESID 40 (Q): N 117.015 117.015 117.349 -0.334 RESID 40 (Q): H 7.841 7.841 7.869 -0.028 RESID 41 (Q): N 118.149 118.149 119.866 -1.717 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.143 -0.965 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.199 0.953 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.213 -14.740 RESID 46 (A): H 8.986 8.986 8.866 0.120 RESID 47 (G): N 123.105 123.105 104.435 18.670 RESID 47 (G): H 8.094 8.094 8.438 -0.344 RESID 48 (C): N 122.066 122.066 119.616 2.450 RESID 48 (C): H 8.001 8.001 7.954 0.047 RESID 49 (Q): N 123.249 123.249 121.325 1.924 RESID 49 (Q): H 8.641 8.641 8.593 0.048 RESID 50 (L): N 125.854 125.854 123.572 2.282 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.283 -2.735 RESID 52 (D): H 8.166 8.166 8.725 -0.559 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.541 5.475 RESID 70 (V): H 9.197 9.197 8.856 0.341 RESID 71 (L): N 123.344 123.344 123.292 0.052 RESID 71 (L): H 8.116 8.116 7.974 0.142 RESID 72 (R): N 123.792 123.792 124.688 -0.896 RESID 72 (R): H 8.624 8.624 8.811 -0.187 RESID 73 (L): N 124.467 124.467 117.432 7.035 RESID 73 (L): H 8.352 8.352 8.180 0.172 RESID 74 (R): N 122.301 122.301 117.165 5.136 RESID 74 (R): H 8.487 8.487 8.517 -0.030 RESID 75 (G): N 111.035 111.035 106.984 4.051 RESID 75 (G): H 8.568 8.568 8.353 0.215 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.506 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.514 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.317 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.375 ----- ----- ----- ----- -0.439 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.630 ----- ----- ----- ----- 0.027 RESID 26 (V): 2.874 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.525 ----- ----- ----- ----- -0.220 RESID 40 (Q): -0.334 ----- ----- ----- ----- -0.028 RESID 41 (Q): -1.717 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.965 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.953 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.740 ----- ----- ----- ----- 0.120 RESID 47 (G): 18.670 ----- ----- ----- ----- -0.344 RESID 48 (C): 2.450 ----- ----- ----- ----- 0.047 RESID 49 (Q): 1.924 ----- ----- ----- ----- 0.048 RESID 50 (L): 2.282 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.735 ----- ----- ----- ----- -0.559 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.475 ----- ----- ----- ----- 0.341 RESID 71 (L): 0.052 ----- ----- ----- ----- 0.142 RESID 72 (R): -0.896 ----- ----- ----- ----- -0.187 RESID 73 (L): 7.035 ----- ----- ----- ----- 0.172 RESID 74 (R): 5.136 ----- ----- ----- ----- -0.030 RESID 75 (G): 4.051 ----- ----- ----- ----- 0.215 DATA CS_STAT_INFO N RMS: 4.507 ppm Count: 69 Average Difference: -1.080 +/- 4.408 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: 0.431 ppm Count: 69 Average Difference: -0.009 +/- 0.434 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.235 -2.506 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.109 -0.515 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.768 1.268 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.370 -4.280 RESID 22 (T): H 7.886 7.886 8.318 -0.432 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.964 3.546 RESID 25 (C): H 7.940 7.940 7.983 -0.043 RESID 26 (V): N 122.322 122.322 119.343 2.979 RESID 26 (V): H 8.123 8.123 7.984 0.139 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.113 -2.365 RESID 39 (D): H 8.554 8.554 8.676 -0.122 RESID 40 (Q): N 117.015 117.015 117.428 -0.413 RESID 40 (Q): H 7.841 7.841 7.829 0.012 RESID 41 (Q): N 118.149 118.149 119.881 -1.732 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.107 -0.929 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.717 -0.124 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.225 -14.752 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.380 18.725 RESID 47 (G): H 8.094 8.094 8.423 -0.329 RESID 48 (C): N 122.066 122.066 119.714 2.352 RESID 48 (C): H 8.001 8.001 7.974 0.027 RESID 49 (Q): N 123.249 123.249 121.530 1.719 RESID 49 (Q): H 8.641 8.641 8.591 0.050 RESID 50 (L): N 125.854 125.854 123.585 2.269 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.194 2.113 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.411 -2.863 RESID 52 (D): H 8.166 8.166 8.752 -0.586 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.520 5.496 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.836 0.508 RESID 71 (L): H 8.116 8.116 8.286 -0.170 RESID 72 (R): N 123.792 123.792 123.536 0.256 RESID 72 (R): H 8.624 8.624 8.772 -0.148 RESID 73 (L): N 124.467 124.467 118.780 5.687 RESID 73 (L): H 8.352 8.352 8.295 0.057 RESID 74 (R): N 122.301 122.301 122.355 -0.054 RESID 74 (R): H 8.487 8.487 8.489 -0.002 RESID 75 (G): N 111.035 111.035 107.972 3.063 RESID 75 (G): H 8.568 8.568 8.201 0.367 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.506 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.515 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.268 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.280 ----- ----- ----- ----- -0.432 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.546 ----- ----- ----- ----- -0.043 RESID 26 (V): 2.979 ----- ----- ----- ----- 0.139 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.365 ----- ----- ----- ----- -0.122 RESID 40 (Q): -0.413 ----- ----- ----- ----- 0.012 RESID 41 (Q): -1.732 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.929 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.124 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.752 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.725 ----- ----- ----- ----- -0.329 RESID 48 (C): 2.352 ----- ----- ----- ----- 0.027 RESID 49 (Q): 1.719 ----- ----- ----- ----- 0.050 RESID 50 (L): 2.269 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.113 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.863 ----- ----- ----- ----- -0.586 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.496 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.508 ----- ----- ----- ----- -0.170 RESID 72 (R): 0.256 ----- ----- ----- ----- -0.148 RESID 73 (L): 5.687 ----- ----- ----- ----- 0.057 RESID 74 (R): -0.054 ----- ----- ----- ----- -0.002 RESID 75 (G): 3.063 ----- ----- ----- ----- 0.367 DATA CS_STAT_INFO N RMS: 4.425 ppm Count: 69 Average Difference: -0.991 +/- 4.345 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: 0.431 ppm Count: 69 Average Difference: -0.006 +/- 0.434 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.544 -2.815 RESID 17 (V): H 8.944 8.944 8.821 0.123 RESID 18 (E): N 119.594 119.594 120.437 -0.843 RESID 18 (E): H 8.700 8.700 8.236 0.464 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.763 1.273 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.378 -4.288 RESID 22 (T): H 7.886 7.886 8.320 -0.434 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.829 3.681 RESID 25 (C): H 7.940 7.940 7.899 0.041 RESID 26 (V): N 122.322 122.322 119.614 2.708 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.291 -2.543 RESID 39 (D): H 8.554 8.554 8.765 -0.211 RESID 40 (Q): N 117.015 117.015 117.321 -0.306 RESID 40 (Q): H 7.841 7.841 7.864 -0.023 RESID 41 (Q): N 118.149 118.149 119.868 -1.719 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.131 -0.953 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.230 -14.757 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.305 18.800 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.709 2.357 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.844 1.405 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.630 2.224 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.308 -2.760 RESID 52 (D): H 8.166 8.166 8.734 -0.568 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.545 5.471 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 123.161 0.183 RESID 71 (L): H 8.116 8.116 8.387 -0.271 RESID 72 (R): N 123.792 123.792 122.285 1.507 RESID 72 (R): H 8.624 8.624 8.838 -0.214 RESID 73 (L): N 124.467 124.467 122.679 1.788 RESID 73 (L): H 8.352 8.352 8.560 -0.208 RESID 74 (R): N 122.301 122.301 121.902 0.399 RESID 74 (R): H 8.487 8.487 8.505 -0.018 RESID 75 (G): N 111.035 111.035 109.561 1.474 RESID 75 (G): H 8.568 8.568 7.891 0.677 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.815 ----- ----- ----- ----- 0.123 RESID 18 (E): -0.843 ----- ----- ----- ----- 0.464 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.273 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.288 ----- ----- ----- ----- -0.434 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.681 ----- ----- ----- ----- 0.041 RESID 26 (V): 2.708 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.543 ----- ----- ----- ----- -0.211 RESID 40 (Q): -0.306 ----- ----- ----- ----- -0.023 RESID 41 (Q): -1.719 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.953 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.757 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.800 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.357 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.405 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.224 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -2.760 ----- ----- ----- ----- -0.568 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.471 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.183 ----- ----- ----- ----- -0.271 RESID 72 (R): 1.507 ----- ----- ----- ----- -0.214 RESID 73 (L): 1.788 ----- ----- ----- ----- -0.208 RESID 74 (R): 0.399 ----- ----- ----- ----- -0.018 RESID 75 (G): 1.474 ----- ----- ----- ----- 0.677 DATA CS_STAT_INFO N RMS: 4.375 ppm Count: 69 Average Difference: -0.916 +/- 4.309 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: 0.440 ppm Count: 69 Average Difference: -0.009 +/- 0.443 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.532 0.504 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.411 -3.321 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.074 3.248 RESID 26 (V): H 8.123 8.123 7.959 0.164 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.593 -2.845 RESID 39 (D): H 8.554 8.554 8.931 -0.377 RESID 40 (Q): N 117.015 117.015 117.676 -0.661 RESID 40 (Q): H 7.841 7.841 8.018 -0.177 RESID 41 (Q): N 118.149 118.149 119.859 -1.710 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.083 -0.905 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.202 0.950 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.215 -14.742 RESID 46 (A): H 8.986 8.986 8.864 0.122 RESID 47 (G): N 123.105 123.105 104.224 18.881 RESID 47 (G): H 8.094 8.094 8.410 -0.316 RESID 48 (C): N 122.066 122.066 119.694 2.372 RESID 48 (C): H 8.001 8.001 7.988 0.013 RESID 49 (Q): N 123.249 123.249 121.942 1.307 RESID 49 (Q): H 8.641 8.641 8.588 0.052 RESID 50 (L): N 125.854 125.854 123.646 2.208 RESID 50 (L): H 8.576 8.576 8.567 0.009 RESID 51 (E): N 123.307 123.307 121.189 2.118 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 123.398 -2.850 RESID 52 (D): H 8.166 8.166 8.750 -0.584 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.507 5.509 RESID 70 (V): H 9.197 9.197 8.854 0.343 RESID 71 (L): N 123.344 123.344 123.685 -0.341 RESID 71 (L): H 8.116 8.116 8.308 -0.192 RESID 72 (R): N 123.792 123.792 120.342 3.450 RESID 72 (R): H 8.624 8.624 8.733 -0.109 RESID 73 (L): N 124.467 124.467 117.485 6.982 RESID 73 (L): H 8.352 8.352 8.404 -0.052 RESID 74 (R): N 122.301 122.301 116.632 5.669 RESID 74 (R): H 8.487 8.487 7.689 0.798 RESID 75 (G): N 111.035 111.035 107.199 3.836 RESID 75 (G): H 8.568 8.568 8.229 0.339 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.504 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.321 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.248 ----- ----- ----- ----- 0.164 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.845 ----- ----- ----- ----- -0.377 RESID 40 (Q): -0.661 ----- ----- ----- ----- -0.177 RESID 41 (Q): -1.710 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.905 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.950 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.742 ----- ----- ----- ----- 0.122 RESID 47 (G): 18.881 ----- ----- ----- ----- -0.316 RESID 48 (C): 2.372 ----- ----- ----- ----- 0.013 RESID 49 (Q): 1.307 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.208 ----- ----- ----- ----- 0.009 RESID 51 (E): 2.118 ----- ----- ----- ----- 0.059 RESID 52 (D): -2.850 ----- ----- ----- ----- -0.584 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.509 ----- ----- ----- ----- 0.343 RESID 71 (L): -0.341 ----- ----- ----- ----- -0.192 RESID 72 (R): 3.450 ----- ----- ----- ----- -0.109 RESID 73 (L): 6.982 ----- ----- ----- ----- -0.052 RESID 74 (R): 5.669 ----- ----- ----- ----- 0.798 RESID 75 (G): 3.836 ----- ----- ----- ----- 0.339 DATA CS_STAT_INFO N RMS: 4.530 ppm Count: 69 Average Difference: -1.130 +/- 4.419 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: 0.441 ppm Count: 69 Average Difference: -0.012 +/- 0.444 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.520 -2.791 RESID 17 (V): H 8.944 8.944 8.818 0.126 RESID 18 (E): N 119.594 119.594 120.493 -0.899 RESID 18 (E): H 8.700 8.700 8.225 0.475 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.050 3.460 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.026 3.296 RESID 26 (V): H 8.123 8.123 7.952 0.171 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.057 -2.309 RESID 39 (D): H 8.554 8.554 8.787 -0.233 RESID 40 (Q): N 117.015 117.015 117.374 -0.359 RESID 40 (Q): H 7.841 7.841 7.883 -0.042 RESID 41 (Q): N 118.149 118.149 119.896 -1.747 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.110 -0.932 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.219 0.933 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.234 -14.761 RESID 46 (A): H 8.986 8.986 8.877 0.109 RESID 47 (G): N 123.105 123.105 104.235 18.870 RESID 47 (G): H 8.094 8.094 8.457 -0.363 RESID 48 (C): N 122.066 122.066 119.499 2.567 RESID 48 (C): H 8.001 8.001 7.968 0.033 RESID 49 (Q): N 123.249 123.249 123.438 -0.189 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.555 2.299 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.201 2.106 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.330 -2.782 RESID 52 (D): H 8.166 8.166 8.754 -0.588 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.534 5.482 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.753 0.591 RESID 71 (L): H 8.116 8.116 8.374 -0.258 RESID 72 (R): N 123.792 123.792 124.289 -0.497 RESID 72 (R): H 8.624 8.624 8.663 -0.039 RESID 73 (L): N 124.467 124.467 118.632 5.835 RESID 73 (L): H 8.352 8.352 8.153 0.199 RESID 74 (R): N 122.301 122.301 118.060 4.241 RESID 74 (R): H 8.487 8.487 8.091 0.396 RESID 75 (G): N 111.035 111.035 109.007 2.028 RESID 75 (G): H 8.568 8.568 8.437 0.131 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.791 ----- ----- ----- ----- 0.126 RESID 18 (E): -0.899 ----- ----- ----- ----- 0.475 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.460 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.296 ----- ----- ----- ----- 0.171 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.309 ----- ----- ----- ----- -0.233 RESID 40 (Q): -0.359 ----- ----- ----- ----- -0.042 RESID 41 (Q): -1.747 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.932 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.933 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.761 ----- ----- ----- ----- 0.109 RESID 47 (G): 18.870 ----- ----- ----- ----- -0.363 RESID 48 (C): 2.567 ----- ----- ----- ----- 0.033 RESID 49 (Q): -0.189 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.299 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.106 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.782 ----- ----- ----- ----- -0.588 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.482 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.591 ----- ----- ----- ----- -0.258 RESID 72 (R): -0.497 ----- ----- ----- ----- -0.039 RESID 73 (L): 5.835 ----- ----- ----- ----- 0.199 RESID 74 (R): 4.241 ----- ----- ----- ----- 0.396 RESID 75 (G): 2.028 ----- ----- ----- ----- 0.131 DATA CS_STAT_INFO N RMS: 4.446 ppm Count: 69 Average Difference: -1.007 +/- 4.362 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: 0.432 ppm Count: 69 Average Difference: -0.016 +/- 0.435 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.551 -2.822 RESID 17 (V): H 8.944 8.944 8.821 0.123 RESID 18 (E): N 119.594 119.594 120.419 -0.825 RESID 18 (E): H 8.700 8.700 8.240 0.460 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.824 3.686 RESID 25 (C): H 7.940 7.940 7.897 0.043 RESID 26 (V): N 122.322 122.322 119.631 2.691 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 118.829 -4.334 RESID 34 (E): H 8.740 8.740 8.177 0.563 RESID 35 (G): N 108.947 108.947 108.023 0.924 RESID 35 (G): H 8.502 8.502 7.880 0.622 RESID 36 (I): N 120.438 120.438 120.370 0.068 RESID 36 (I): H 6.186 6.186 7.686 -1.500 RESID 39 (D): N 113.748 113.748 116.250 -2.502 RESID 39 (D): H 8.554 8.554 8.856 -0.302 RESID 40 (Q): N 117.015 117.015 117.387 -0.372 RESID 40 (Q): H 7.841 7.841 7.939 -0.098 RESID 41 (Q): N 118.149 118.149 119.895 -1.746 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.078 -0.900 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.222 0.930 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.236 -14.763 RESID 46 (A): H 8.986 8.986 8.877 0.109 RESID 47 (G): N 123.105 123.105 104.238 18.867 RESID 47 (G): H 8.094 8.094 8.462 -0.368 RESID 48 (C): N 122.066 122.066 119.503 2.563 RESID 48 (C): H 8.001 8.001 7.964 0.037 RESID 49 (Q): N 123.249 123.249 123.493 -0.244 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.583 2.271 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.147 -4.599 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.515 5.501 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 123.855 -0.511 RESID 71 (L): H 8.116 8.116 8.334 -0.218 RESID 72 (R): N 123.792 123.792 120.099 3.693 RESID 72 (R): H 8.624 8.624 8.717 -0.093 RESID 73 (L): N 124.467 124.467 118.210 6.257 RESID 73 (L): H 8.352 8.352 8.478 -0.126 RESID 74 (R): N 122.301 122.301 119.409 2.892 RESID 74 (R): H 8.487 8.487 8.255 0.232 RESID 75 (G): N 111.035 111.035 108.123 2.912 RESID 75 (G): H 8.568 8.568 8.255 0.313 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.822 ----- ----- ----- ----- 0.123 RESID 18 (E): -0.825 ----- ----- ----- ----- 0.460 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.686 ----- ----- ----- ----- 0.043 RESID 26 (V): 2.691 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -4.334 ----- ----- ----- ----- 0.563 RESID 35 (G): 0.924 ----- ----- ----- ----- 0.622 RESID 36 (I): 0.068 ----- ----- ----- ----- -1.500 RESID 39 (D): -2.502 ----- ----- ----- ----- -0.302 RESID 40 (Q): -0.372 ----- ----- ----- ----- -0.098 RESID 41 (Q): -1.746 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.900 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.930 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.763 ----- ----- ----- ----- 0.109 RESID 47 (G): 18.867 ----- ----- ----- ----- -0.368 RESID 48 (C): 2.563 ----- ----- ----- ----- 0.037 RESID 49 (Q): -0.244 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.271 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.599 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.501 ----- ----- ----- ----- 0.337 RESID 71 (L): -0.511 ----- ----- ----- ----- -0.218 RESID 72 (R): 3.693 ----- ----- ----- ----- -0.093 RESID 73 (L): 6.257 ----- ----- ----- ----- -0.126 RESID 74 (R): 2.892 ----- ----- ----- ----- 0.232 RESID 75 (G): 2.912 ----- ----- ----- ----- 0.313 DATA CS_STAT_INFO N RMS: 4.491 ppm Count: 69 Average Difference: -1.012 +/- 4.407 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: 0.439 ppm Count: 69 Average Difference: -0.018 +/- 0.442 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.531 0.505 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.414 -3.324 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.101 3.221 RESID 26 (V): H 8.123 8.123 7.962 0.161 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.223 -2.475 RESID 39 (D): H 8.554 8.554 8.566 -0.012 RESID 40 (Q): N 117.015 117.015 117.788 -0.773 RESID 40 (Q): H 7.841 7.841 7.818 0.023 RESID 41 (Q): N 118.149 118.149 119.897 -1.748 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.121 -0.943 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.717 -0.124 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.202 0.950 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.216 -14.743 RESID 46 (A): H 8.986 8.986 8.866 0.120 RESID 47 (G): N 123.105 123.105 104.156 18.949 RESID 47 (G): H 8.094 8.094 8.463 -0.369 RESID 48 (C): N 122.066 122.066 119.512 2.554 RESID 48 (C): H 8.001 8.001 7.958 0.043 RESID 49 (Q): N 123.249 123.249 123.545 -0.296 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.592 2.262 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.413 -2.865 RESID 52 (D): H 8.166 8.166 8.741 -0.575 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.512 5.504 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.765 0.579 RESID 71 (L): H 8.116 8.116 8.352 -0.236 RESID 72 (R): N 123.792 123.792 121.412 2.380 RESID 72 (R): H 8.624 8.624 8.537 0.087 RESID 73 (L): N 124.467 124.467 119.040 5.427 RESID 73 (L): H 8.352 8.352 8.544 -0.192 RESID 74 (R): N 122.301 122.301 122.350 -0.049 RESID 74 (R): H 8.487 8.487 8.782 -0.295 RESID 75 (G): N 111.035 111.035 106.819 4.216 RESID 75 (G): H 8.568 8.568 7.839 0.729 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.505 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.324 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.221 ----- ----- ----- ----- 0.161 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.475 ----- ----- ----- ----- -0.012 RESID 40 (Q): -0.773 ----- ----- ----- ----- 0.023 RESID 41 (Q): -1.748 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.943 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.124 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.950 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.743 ----- ----- ----- ----- 0.120 RESID 47 (G): 18.949 ----- ----- ----- ----- -0.369 RESID 48 (C): 2.554 ----- ----- ----- ----- 0.043 RESID 49 (Q): -0.296 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.262 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.865 ----- ----- ----- ----- -0.575 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.504 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.579 ----- ----- ----- ----- -0.236 RESID 72 (R): 2.380 ----- ----- ----- ----- 0.087 RESID 73 (L): 5.427 ----- ----- ----- ----- -0.192 RESID 74 (R): -0.049 ----- ----- ----- ----- -0.295 RESID 75 (G): 4.216 ----- ----- ----- ----- 0.729 DATA CS_STAT_INFO N RMS: 4.443 ppm Count: 69 Average Difference: -1.011 +/- 4.358 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: 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: 0.437 ppm Count: 69 Average Difference: -0.010 +/- 0.440 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.725 1.311 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.453 -4.363 RESID 22 (T): H 7.886 7.886 8.312 -0.426 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.103 3.219 RESID 26 (V): H 8.123 8.123 7.963 0.160 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.146 -2.398 RESID 39 (D): H 8.554 8.554 8.772 -0.218 RESID 40 (Q): N 117.015 117.015 117.421 -0.406 RESID 40 (Q): H 7.841 7.841 7.874 -0.033 RESID 41 (Q): N 118.149 118.149 119.903 -1.754 RESID 41 (Q): H 7.494 7.494 7.513 -0.019 RESID 42 (R): N 123.178 123.178 124.103 -0.925 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.209 0.943 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.223 -14.750 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.181 18.924 RESID 47 (G): H 8.094 8.094 8.462 -0.368 RESID 48 (C): N 122.066 122.066 119.509 2.557 RESID 48 (C): H 8.001 8.001 7.960 0.041 RESID 49 (Q): N 123.249 123.249 123.530 -0.281 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.594 2.260 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.420 -2.872 RESID 52 (D): H 8.166 8.166 8.749 -0.583 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.513 5.503 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 122.519 0.825 RESID 71 (L): H 8.116 8.116 8.329 -0.213 RESID 72 (R): N 123.792 123.792 122.134 1.658 RESID 72 (R): H 8.624 8.624 8.923 -0.299 RESID 73 (L): N 124.467 124.467 116.758 7.709 RESID 73 (L): H 8.352 8.352 7.943 0.409 RESID 74 (R): N 122.301 122.301 121.144 1.157 RESID 74 (R): H 8.487 8.487 8.502 -0.015 RESID 75 (G): N 111.035 111.035 106.435 4.600 RESID 75 (G): H 8.568 8.568 8.245 0.323 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.311 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.363 ----- ----- ----- ----- -0.426 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.219 ----- ----- ----- ----- 0.160 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.398 ----- ----- ----- ----- -0.218 RESID 40 (Q): -0.406 ----- ----- ----- ----- -0.033 RESID 41 (Q): -1.754 ----- ----- ----- ----- -0.019 RESID 42 (R): -0.925 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.943 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.750 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.924 ----- ----- ----- ----- -0.368 RESID 48 (C): 2.557 ----- ----- ----- ----- 0.041 RESID 49 (Q): -0.281 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.260 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.872 ----- ----- ----- ----- -0.583 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.503 ----- ----- ----- ----- 0.337 RESID 71 (L): 0.825 ----- ----- ----- ----- -0.213 RESID 72 (R): 1.658 ----- ----- ----- ----- -0.299 RESID 73 (L): 7.709 ----- ----- ----- ----- 0.409 RESID 74 (R): 1.157 ----- ----- ----- ----- -0.015 RESID 75 (G): 4.600 ----- ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 4.508 ppm Count: 69 Average Difference: -1.063 +/- 4.413 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: 0.436 ppm Count: 69 Average Difference: -0.005 +/- 0.439 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.418 -3.328 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.986 3.524 RESID 25 (C): H 7.940 7.940 7.989 -0.049 RESID 26 (V): N 122.322 122.322 118.968 3.354 RESID 26 (V): H 8.123 8.123 7.934 0.189 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.500 -2.752 RESID 39 (D): H 8.554 8.554 8.521 0.033 RESID 40 (Q): N 117.015 117.015 117.799 -0.784 RESID 40 (Q): H 7.841 7.841 7.858 -0.017 RESID 41 (Q): N 118.149 118.149 119.869 -1.720 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.140 -0.962 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.717 -0.124 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.224 -14.751 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.344 18.761 RESID 47 (G): H 8.094 8.094 8.419 -0.325 RESID 48 (C): N 122.066 122.066 119.722 2.344 RESID 48 (C): H 8.001 8.001 7.977 0.024 RESID 49 (Q): N 123.249 123.249 121.597 1.652 RESID 49 (Q): H 8.641 8.641 8.592 0.049 RESID 50 (L): N 125.854 125.854 123.628 2.226 RESID 50 (L): H 8.576 8.576 8.569 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 125.142 -4.594 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.520 5.496 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.857 0.487 RESID 71 (L): H 8.116 8.116 8.365 -0.249 RESID 72 (R): N 123.792 123.792 123.523 0.269 RESID 72 (R): H 8.624 8.624 8.496 0.128 RESID 73 (L): N 124.467 124.467 119.957 4.510 RESID 73 (L): H 8.352 8.352 8.162 0.190 RESID 74 (R): N 122.301 122.301 120.575 1.726 RESID 74 (R): H 8.487 8.487 8.113 0.374 RESID 75 (G): N 111.035 111.035 107.570 3.465 RESID 75 (G): H 8.568 8.568 7.888 0.680 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.328 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.524 ----- ----- ----- ----- -0.049 RESID 26 (V): 3.354 ----- ----- ----- ----- 0.189 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.752 ----- ----- ----- ----- 0.033 RESID 40 (Q): -0.784 ----- ----- ----- ----- -0.017 RESID 41 (Q): -1.720 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.962 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.124 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.751 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.761 ----- ----- ----- ----- -0.325 RESID 48 (C): 2.344 ----- ----- ----- ----- 0.024 RESID 49 (Q): 1.652 ----- ----- ----- ----- 0.049 RESID 50 (L): 2.226 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -4.594 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.496 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.487 ----- ----- ----- ----- -0.249 RESID 72 (R): 0.269 ----- ----- ----- ----- 0.128 RESID 73 (L): 4.510 ----- ----- ----- ----- 0.190 RESID 74 (R): 1.726 ----- ----- ----- ----- 0.374 RESID 75 (G): 3.465 ----- ----- ----- ----- 0.680 DATA CS_STAT_INFO N RMS: 4.431 ppm Count: 69 Average Difference: -0.976 +/- 4.354 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: 0.442 ppm Count: 69 Average Difference: -0.022 +/- 0.445 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.511 -2.782 RESID 17 (V): H 8.944 8.944 8.817 0.127 RESID 18 (E): N 119.594 119.594 120.513 -0.919 RESID 18 (E): H 8.700 8.700 8.221 0.479 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.528 0.508 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.421 -3.331 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.852 3.658 RESID 25 (C): H 7.940 7.940 7.904 0.036 RESID 26 (V): N 122.322 122.322 119.545 2.777 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.643 1.745 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 107.297 1.650 RESID 35 (G): H 8.502 8.502 8.225 0.277 RESID 36 (I): N 120.438 120.438 120.392 0.046 RESID 36 (I): H 6.186 6.186 7.674 -1.488 RESID 39 (D): N 113.748 113.748 116.305 -2.557 RESID 39 (D): H 8.554 8.554 8.764 -0.210 RESID 40 (Q): N 117.015 117.015 117.336 -0.321 RESID 40 (Q): H 7.841 7.841 7.865 -0.024 RESID 41 (Q): N 118.149 118.149 119.873 -1.724 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.112 -0.934 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.207 0.945 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.222 -14.749 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.415 18.690 RESID 47 (G): H 8.094 8.094 8.431 -0.337 RESID 48 (C): N 122.066 122.066 119.672 2.394 RESID 48 (C): H 8.001 8.001 7.963 0.038 RESID 49 (Q): N 123.249 123.249 121.411 1.838 RESID 49 (Q): H 8.641 8.641 8.593 0.048 RESID 50 (L): N 125.854 125.854 123.596 2.258 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.145 -4.597 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.521 5.495 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 123.270 0.074 RESID 71 (L): H 8.116 8.116 8.405 -0.289 RESID 72 (R): N 123.792 123.792 122.376 1.416 RESID 72 (R): H 8.624 8.624 8.767 -0.143 RESID 73 (L): N 124.467 124.467 118.126 6.341 RESID 73 (L): H 8.352 8.352 8.423 -0.071 RESID 74 (R): N 122.301 122.301 122.008 0.293 RESID 74 (R): H 8.487 8.487 8.777 -0.290 RESID 75 (G): N 111.035 111.035 107.993 3.042 RESID 75 (G): H 8.568 8.568 8.077 0.491 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.782 ----- ----- ----- ----- 0.127 RESID 18 (E): -0.919 ----- ----- ----- ----- 0.479 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.508 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.331 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.658 ----- ----- ----- ----- 0.036 RESID 26 (V): 2.777 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.745 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 1.650 ----- ----- ----- ----- 0.277 RESID 36 (I): 0.046 ----- ----- ----- ----- -1.488 RESID 39 (D): -2.557 ----- ----- ----- ----- -0.210 RESID 40 (Q): -0.321 ----- ----- ----- ----- -0.024 RESID 41 (Q): -1.724 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.934 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.945 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.749 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.690 ----- ----- ----- ----- -0.337 RESID 48 (C): 2.394 ----- ----- ----- ----- 0.038 RESID 49 (Q): 1.838 ----- ----- ----- ----- 0.048 RESID 50 (L): 2.258 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.597 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.495 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.074 ----- ----- ----- ----- -0.289 RESID 72 (R): 1.416 ----- ----- ----- ----- -0.143 RESID 73 (L): 6.341 ----- ----- ----- ----- -0.071 RESID 74 (R): 0.293 ----- ----- ----- ----- -0.290 RESID 75 (G): 3.042 ----- ----- ----- ----- 0.491 DATA CS_STAT_INFO N RMS: 4.439 ppm Count: 69 Average Difference: -1.010 +/- 4.354 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: 0.433 ppm Count: 69 Average Difference: -0.008 +/- 0.437 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.761 1.275 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.380 -4.290 RESID 22 (T): H 7.886 7.886 8.321 -0.435 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.959 3.551 RESID 25 (C): H 7.940 7.940 7.983 -0.043 RESID 26 (V): N 122.322 122.322 119.351 2.971 RESID 26 (V): H 8.123 8.123 7.984 0.139 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.721 -2.973 RESID 39 (D): H 8.554 8.554 8.890 -0.336 RESID 40 (Q): N 117.015 117.015 117.508 -0.493 RESID 40 (Q): H 7.841 7.841 7.968 -0.127 RESID 41 (Q): N 118.149 118.149 119.821 -1.672 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.126 -0.948 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.224 0.928 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.237 -14.764 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.281 18.824 RESID 47 (G): H 8.094 8.094 8.417 -0.323 RESID 48 (C): N 122.066 122.066 119.639 2.427 RESID 48 (C): H 8.001 8.001 7.992 0.009 RESID 49 (Q): N 123.249 123.249 122.225 1.024 RESID 49 (Q): H 8.641 8.641 8.585 0.056 RESID 50 (L): N 125.854 125.854 123.620 2.234 RESID 50 (L): H 8.576 8.576 8.569 0.007 RESID 51 (E): N 123.307 123.307 121.194 2.113 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.566 -3.018 RESID 52 (D): H 8.166 8.166 8.767 -0.601 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.854 0.194 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.532 5.484 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 123.367 -0.023 RESID 71 (L): H 8.116 8.116 8.380 -0.264 RESID 72 (R): N 123.792 123.792 122.406 1.386 RESID 72 (R): H 8.624 8.624 8.738 -0.114 RESID 73 (L): N 124.467 124.467 122.113 2.354 RESID 73 (L): H 8.352 8.352 8.523 -0.171 RESID 74 (R): N 122.301 122.301 120.957 1.344 RESID 74 (R): H 8.487 8.487 8.166 0.321 RESID 75 (G): N 111.035 111.035 106.565 4.470 RESID 75 (G): H 8.568 8.568 7.635 0.933 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.275 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.290 ----- ----- ----- ----- -0.435 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.551 ----- ----- ----- ----- -0.043 RESID 26 (V): 2.971 ----- ----- ----- ----- 0.139 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.973 ----- ----- ----- ----- -0.336 RESID 40 (Q): -0.493 ----- ----- ----- ----- -0.127 RESID 41 (Q): -1.672 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.948 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.928 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.764 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.824 ----- ----- ----- ----- -0.323 RESID 48 (C): 2.427 ----- ----- ----- ----- 0.009 RESID 49 (Q): 1.024 ----- ----- ----- ----- 0.056 RESID 50 (L): 2.234 ----- ----- ----- ----- 0.007 RESID 51 (E): 2.113 ----- ----- ----- ----- 0.060 RESID 52 (D): -3.018 ----- ----- ----- ----- -0.601 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.194 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.484 ----- ----- ----- ----- 0.338 RESID 71 (L): -0.023 ----- ----- ----- ----- -0.264 RESID 72 (R): 1.386 ----- ----- ----- ----- -0.114 RESID 73 (L): 2.354 ----- ----- ----- ----- -0.171 RESID 74 (R): 1.344 ----- ----- ----- ----- 0.321 RESID 75 (G): 4.470 ----- ----- ----- ----- 0.933 DATA CS_STAT_INFO N RMS: 4.415 ppm Count: 69 Average Difference: -0.971 +/- 4.338 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: 0.448 ppm Count: 69 Average Difference: -0.009 +/- 0.451 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.110 -0.516 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.761 1.275 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.386 -4.296 RESID 22 (T): H 7.886 7.886 8.320 -0.434 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.960 3.550 RESID 25 (C): H 7.940 7.940 7.983 -0.043 RESID 26 (V): N 122.322 122.322 119.349 2.973 RESID 26 (V): H 8.123 8.123 7.984 0.139 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 117.243 -3.495 RESID 39 (D): H 8.554 8.554 8.540 0.014 RESID 40 (Q): N 117.015 117.015 117.251 -0.236 RESID 40 (Q): H 7.841 7.841 7.907 -0.066 RESID 41 (Q): N 118.149 118.149 119.862 -1.713 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.048 -0.870 RESID 42 (R): H 8.514 8.514 8.633 -0.119 RESID 43 (L): N 124.593 124.593 124.735 -0.142 RESID 43 (L): H 8.818 8.818 8.729 0.089 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.230 -14.757 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.305 18.800 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.709 2.357 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.844 1.405 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.638 2.216 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.191 2.116 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.141 -4.593 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.534 5.482 RESID 70 (V): H 9.197 9.197 8.865 0.332 RESID 71 (L): N 123.344 123.344 123.362 -0.018 RESID 71 (L): H 8.116 8.116 8.444 -0.328 RESID 72 (R): N 123.792 123.792 122.173 1.619 RESID 72 (R): H 8.624 8.624 8.593 0.031 RESID 73 (L): N 124.467 124.467 119.158 5.309 RESID 73 (L): H 8.352 8.352 8.370 -0.018 RESID 74 (R): N 122.301 122.301 120.305 1.996 RESID 74 (R): H 8.487 8.487 7.867 0.620 RESID 75 (G): N 111.035 111.035 110.627 0.408 RESID 75 (G): H 8.568 8.568 8.540 0.028 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.516 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.275 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.296 ----- ----- ----- ----- -0.434 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.550 ----- ----- ----- ----- -0.043 RESID 26 (V): 2.973 ----- ----- ----- ----- 0.139 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -3.495 ----- ----- ----- ----- 0.014 RESID 40 (Q): -0.236 ----- ----- ----- ----- -0.066 RESID 41 (Q): -1.713 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.870 ----- ----- ----- ----- -0.119 RESID 43 (L): -0.142 ----- ----- ----- ----- 0.089 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.757 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.800 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.357 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.405 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.216 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.116 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.593 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.482 ----- ----- ----- ----- 0.332 RESID 71 (L): -0.018 ----- ----- ----- ----- -0.328 RESID 72 (R): 1.619 ----- ----- ----- ----- 0.031 RESID 73 (L): 5.309 ----- ----- ----- ----- -0.018 RESID 74 (R): 1.996 ----- ----- ----- ----- 0.620 RESID 75 (G): 0.408 ----- ----- ----- ----- 0.028 DATA CS_STAT_INFO N RMS: 4.448 ppm Count: 69 Average Difference: -0.946 +/- 4.378 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: 0.441 ppm Count: 69 Average Difference: -0.006 +/- 0.444 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.538 -2.809 RESID 17 (V): H 8.944 8.944 8.820 0.124 RESID 18 (E): N 119.594 119.594 120.452 -0.858 RESID 18 (E): H 8.700 8.700 8.233 0.467 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.834 3.676 RESID 25 (C): H 7.940 7.940 7.900 0.040 RESID 26 (V): N 122.322 122.322 119.601 2.721 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.277 -2.529 RESID 39 (D): H 8.554 8.554 8.879 -0.325 RESID 40 (Q): N 117.015 117.015 117.659 -0.644 RESID 40 (Q): H 7.841 7.841 7.931 -0.090 RESID 41 (Q): N 118.149 118.149 119.826 -1.677 RESID 41 (Q): H 7.494 7.494 7.505 -0.011 RESID 42 (R): N 123.178 123.178 124.062 -0.884 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.737 -0.144 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.212 0.940 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.227 -14.754 RESID 46 (A): H 8.986 8.986 8.873 0.113 RESID 47 (G): N 123.105 123.105 104.207 18.898 RESID 47 (G): H 8.094 8.094 8.428 -0.334 RESID 48 (C): N 122.066 122.066 119.530 2.536 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 122.846 0.403 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.570 2.284 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.149 -4.601 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.534 5.482 RESID 70 (V): H 9.197 9.197 8.855 0.342 RESID 71 (L): N 123.344 123.344 123.170 0.174 RESID 71 (L): H 8.116 8.116 8.409 -0.293 RESID 72 (R): N 123.792 123.792 122.066 1.726 RESID 72 (R): H 8.624 8.624 8.791 -0.167 RESID 73 (L): N 124.467 124.467 118.668 5.799 RESID 73 (L): H 8.352 8.352 8.338 0.014 RESID 74 (R): N 122.301 122.301 119.624 2.677 RESID 74 (R): H 8.487 8.487 8.149 0.338 RESID 75 (G): N 111.035 111.035 108.007 3.028 RESID 75 (G): H 8.568 8.568 8.439 0.129 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.809 ----- ----- ----- ----- 0.124 RESID 18 (E): -0.858 ----- ----- ----- ----- 0.467 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.676 ----- ----- ----- ----- 0.040 RESID 26 (V): 2.721 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.529 ----- ----- ----- ----- -0.325 RESID 40 (Q): -0.644 ----- ----- ----- ----- -0.090 RESID 41 (Q): -1.677 ----- ----- ----- ----- -0.011 RESID 42 (R): -0.884 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.144 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.940 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.754 ----- ----- ----- ----- 0.113 RESID 47 (G): 18.898 ----- ----- ----- ----- -0.334 RESID 48 (C): 2.536 ----- ----- ----- ----- 0.015 RESID 49 (Q): 0.403 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.284 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.601 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.482 ----- ----- ----- ----- 0.342 RESID 71 (L): 0.174 ----- ----- ----- ----- -0.293 RESID 72 (R): 1.726 ----- ----- ----- ----- -0.167 RESID 73 (L): 5.799 ----- ----- ----- ----- 0.014 RESID 74 (R): 2.677 ----- ----- ----- ----- 0.338 RESID 75 (G): 3.028 ----- ----- ----- ----- 0.129 DATA CS_STAT_INFO N RMS: 4.462 ppm Count: 69 Average Difference: -0.996 +/- 4.381 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: 0.437 ppm Count: 69 Average Difference: -0.007 +/- 0.440 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.746 1.290 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.417 -4.327 RESID 22 (T): H 7.886 7.886 8.324 -0.438 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.964 3.546 RESID 25 (C): H 7.940 7.940 7.975 -0.035 RESID 26 (V): N 122.322 122.322 118.996 3.326 RESID 26 (V): H 8.123 8.123 7.928 0.195 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 117.169 -3.421 RESID 39 (D): H 8.554 8.554 8.438 0.116 RESID 40 (Q): N 117.015 117.015 117.100 -0.085 RESID 40 (Q): H 7.841 7.841 7.859 -0.018 RESID 41 (Q): N 118.149 118.149 119.885 -1.736 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.115 -0.937 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.719 -0.126 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.216 0.936 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.230 -14.757 RESID 46 (A): H 8.986 8.986 8.873 0.113 RESID 47 (G): N 123.105 123.105 104.296 18.809 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.691 2.375 RESID 48 (C): H 8.001 8.001 7.989 0.012 RESID 49 (Q): N 123.249 123.249 121.950 1.299 RESID 49 (Q): H 8.641 8.641 8.586 0.055 RESID 50 (L): N 125.854 125.854 123.593 2.261 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.336 -2.788 RESID 52 (D): H 8.166 8.166 8.750 -0.584 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.497 5.519 RESID 70 (V): H 9.197 9.197 8.850 0.347 RESID 71 (L): N 123.344 123.344 123.333 0.011 RESID 71 (L): H 8.116 8.116 8.227 -0.111 RESID 72 (R): N 123.792 123.792 120.016 3.776 RESID 72 (R): H 8.624 8.624 8.707 -0.083 RESID 73 (L): N 124.467 124.467 117.861 6.606 RESID 73 (L): H 8.352 8.352 8.525 -0.173 RESID 74 (R): N 122.301 122.301 117.547 4.754 RESID 74 (R): H 8.487 8.487 7.540 0.947 RESID 75 (G): N 111.035 111.035 108.788 2.247 RESID 75 (G): H 8.568 8.568 8.191 0.377 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.290 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.327 ----- ----- ----- ----- -0.438 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.546 ----- ----- ----- ----- -0.035 RESID 26 (V): 3.326 ----- ----- ----- ----- 0.195 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -3.421 ----- ----- ----- ----- 0.116 RESID 40 (Q): -0.085 ----- ----- ----- ----- -0.018 RESID 41 (Q): -1.736 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.937 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.126 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.936 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.757 ----- ----- ----- ----- 0.113 RESID 47 (G): 18.809 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.375 ----- ----- ----- ----- 0.012 RESID 49 (Q): 1.299 ----- ----- ----- ----- 0.055 RESID 50 (L): 2.261 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.788 ----- ----- ----- ----- -0.584 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.519 ----- ----- ----- ----- 0.347 RESID 71 (L): 0.011 ----- ----- ----- ----- -0.111 RESID 72 (R): 3.776 ----- ----- ----- ----- -0.083 RESID 73 (L): 6.606 ----- ----- ----- ----- -0.173 RESID 74 (R): 4.754 ----- ----- ----- ----- 0.947 RESID 75 (G): 2.247 ----- ----- ----- ----- 0.377 DATA CS_STAT_INFO N RMS: 4.513 ppm Count: 69 Average Difference: -1.096 +/- 4.410 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: 0.447 ppm Count: 69 Average Difference: -0.022 +/- 0.449 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.567 -2.838 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.382 -0.788 RESID 18 (E): H 8.700 8.700 8.247 0.453 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.812 1.224 RESID 21 (D): H 8.070 8.070 7.825 0.245 RESID 22 (T): N 109.090 109.090 112.994 -3.904 RESID 22 (T): H 7.886 7.886 8.115 -0.229 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.811 3.699 RESID 25 (C): H 7.940 7.940 7.894 0.046 RESID 26 (V): N 122.322 122.322 119.666 2.656 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.643 1.745 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.602 -2.854 RESID 39 (D): H 8.554 8.554 8.866 -0.312 RESID 40 (Q): N 117.015 117.015 117.389 -0.374 RESID 40 (Q): H 7.841 7.841 7.944 -0.103 RESID 41 (Q): N 118.149 118.149 119.854 -1.705 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.140 -0.962 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.720 -0.127 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.398 1.239 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.211 0.941 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.228 -14.755 RESID 46 (A): H 8.986 8.986 8.875 0.111 RESID 47 (G): N 123.105 123.105 104.226 18.879 RESID 47 (G): H 8.094 8.094 8.467 -0.373 RESID 48 (C): N 122.066 122.066 119.511 2.555 RESID 48 (C): H 8.001 8.001 7.959 0.042 RESID 49 (Q): N 123.249 123.249 123.541 -0.292 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.530 2.324 RESID 50 (L): H 8.576 8.576 8.575 0.001 RESID 51 (E): N 123.307 123.307 121.202 2.105 RESID 51 (E): H 8.391 8.391 8.328 0.063 RESID 52 (D): N 120.548 120.548 125.154 -4.606 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.529 5.487 RESID 70 (V): H 9.197 9.197 8.856 0.341 RESID 71 (L): N 123.344 123.344 123.260 0.084 RESID 71 (L): H 8.116 8.116 8.393 -0.277 RESID 72 (R): N 123.792 123.792 122.119 1.673 RESID 72 (R): H 8.624 8.624 8.795 -0.171 RESID 73 (L): N 124.467 124.467 123.337 1.130 RESID 73 (L): H 8.352 8.352 8.572 -0.220 RESID 74 (R): N 122.301 122.301 122.692 -0.391 RESID 74 (R): H 8.487 8.487 8.122 0.365 RESID 75 (G): N 111.035 111.035 106.921 4.114 RESID 75 (G): H 8.568 8.568 7.622 0.946 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.838 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.788 ----- ----- ----- ----- 0.453 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.224 ----- ----- ----- ----- 0.245 RESID 22 (T): -3.904 ----- ----- ----- ----- -0.229 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.699 ----- ----- ----- ----- 0.046 RESID 26 (V): 2.656 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.745 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.854 ----- ----- ----- ----- -0.312 RESID 40 (Q): -0.374 ----- ----- ----- ----- -0.103 RESID 41 (Q): -1.705 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.962 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.127 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.239 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.941 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.755 ----- ----- ----- ----- 0.111 RESID 47 (G): 18.879 ----- ----- ----- ----- -0.373 RESID 48 (C): 2.555 ----- ----- ----- ----- 0.042 RESID 49 (Q): -0.292 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.324 ----- ----- ----- ----- 0.001 RESID 51 (E): 2.105 ----- ----- ----- ----- 0.063 RESID 52 (D): -4.606 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.487 ----- ----- ----- ----- 0.341 RESID 71 (L): 0.084 ----- ----- ----- ----- -0.277 RESID 72 (R): 1.673 ----- ----- ----- ----- -0.171 RESID 73 (L): 1.130 ----- ----- ----- ----- -0.220 RESID 74 (R): -0.391 ----- ----- ----- ----- 0.365 RESID 75 (G): 4.114 ----- ----- ----- ----- 0.946 DATA CS_STAT_INFO N RMS: 4.420 ppm Count: 69 Average Difference: -0.888 +/- 4.362 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: 0.453 ppm Count: 69 Average Difference: -0.016 +/- 0.457 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.524 -2.795 RESID 17 (V): H 8.944 8.944 8.818 0.126 RESID 18 (E): N 119.594 119.594 120.483 -0.889 RESID 18 (E): H 8.700 8.700 8.227 0.473 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.756 1.280 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.390 -4.300 RESID 22 (T): H 7.886 7.886 8.322 -0.436 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.843 3.667 RESID 25 (C): H 7.940 7.940 7.902 0.038 RESID 26 (V): N 122.322 122.322 119.572 2.750 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.391 -2.643 RESID 39 (D): H 8.554 8.554 8.535 0.019 RESID 40 (Q): N 117.015 117.015 117.544 -0.529 RESID 40 (Q): H 7.841 7.841 7.868 -0.027 RESID 41 (Q): N 118.149 118.149 119.855 -1.706 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.142 -0.964 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.722 -0.129 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.208 0.944 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.221 -14.748 RESID 46 (A): H 8.986 8.986 8.867 0.119 RESID 47 (G): N 123.105 123.105 104.381 18.724 RESID 47 (G): H 8.094 8.094 8.426 -0.332 RESID 48 (C): N 122.066 122.066 119.692 2.374 RESID 48 (C): H 8.001 8.001 7.967 0.034 RESID 49 (Q): N 123.249 123.249 121.464 1.785 RESID 49 (Q): H 8.641 8.641 8.594 0.047 RESID 50 (L): N 125.854 125.854 123.638 2.216 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.140 -4.592 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.531 5.485 RESID 70 (V): H 9.197 9.197 8.860 0.337 RESID 71 (L): N 123.344 123.344 123.593 -0.249 RESID 71 (L): H 8.116 8.116 8.413 -0.297 RESID 72 (R): N 123.792 123.792 121.528 2.264 RESID 72 (R): H 8.624 8.624 8.718 -0.094 RESID 73 (L): N 124.467 124.467 120.752 3.715 RESID 73 (L): H 8.352 8.352 8.670 -0.318 RESID 74 (R): N 122.301 122.301 117.079 5.222 RESID 74 (R): H 8.487 8.487 8.447 0.040 RESID 75 (G): N 111.035 111.035 108.208 2.827 RESID 75 (G): H 8.568 8.568 8.520 0.048 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.795 ----- ----- ----- ----- 0.126 RESID 18 (E): -0.889 ----- ----- ----- ----- 0.473 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.280 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.300 ----- ----- ----- ----- -0.436 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.667 ----- ----- ----- ----- 0.038 RESID 26 (V): 2.750 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.643 ----- ----- ----- ----- 0.019 RESID 40 (Q): -0.529 ----- ----- ----- ----- -0.027 RESID 41 (Q): -1.706 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.964 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.129 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.944 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.748 ----- ----- ----- ----- 0.119 RESID 47 (G): 18.724 ----- ----- ----- ----- -0.332 RESID 48 (C): 2.374 ----- ----- ----- ----- 0.034 RESID 49 (Q): 1.785 ----- ----- ----- ----- 0.047 RESID 50 (L): 2.216 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.592 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.485 ----- ----- ----- ----- 0.337 RESID 71 (L): -0.249 ----- ----- ----- ----- -0.297 RESID 72 (R): 2.264 ----- ----- ----- ----- -0.094 RESID 73 (L): 3.715 ----- ----- ----- ----- -0.318 RESID 74 (R): 5.222 ----- ----- ----- ----- 0.040 RESID 75 (G): 2.827 ----- ----- ----- ----- 0.048 DATA CS_STAT_INFO N RMS: 4.471 ppm Count: 69 Average Difference: -1.012 +/- 4.387 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: 0.438 ppm Count: 69 Average Difference: -0.001 +/- 0.441 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.507 -2.778 RESID 17 (V): H 8.944 8.944 8.816 0.128 RESID 18 (E): N 119.594 119.594 120.522 -0.928 RESID 18 (E): H 8.700 8.700 8.219 0.481 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.854 3.656 RESID 25 (C): H 7.940 7.940 7.905 0.035 RESID 26 (V): N 122.322 122.322 119.538 2.784 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.758 -2.320 RESID 36 (I): H 6.186 6.186 7.800 -1.614 RESID 39 (D): N 113.748 113.748 116.092 -2.344 RESID 39 (D): H 8.554 8.554 8.651 -0.097 RESID 40 (Q): N 117.015 117.015 117.461 -0.446 RESID 40 (Q): H 7.841 7.841 7.818 0.023 RESID 41 (Q): N 118.149 118.149 119.883 -1.734 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.112 -0.934 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.223 -14.750 RESID 46 (A): H 8.986 8.986 8.868 0.118 RESID 47 (G): N 123.105 123.105 104.236 18.869 RESID 47 (G): H 8.094 8.094 8.412 -0.318 RESID 48 (C): N 122.066 122.066 119.667 2.399 RESID 48 (C): H 8.001 8.001 7.990 0.011 RESID 49 (Q): N 123.249 123.249 122.086 1.163 RESID 49 (Q): H 8.641 8.641 8.587 0.054 RESID 50 (L): N 125.854 125.854 123.640 2.214 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.192 2.115 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 123.284 -2.736 RESID 52 (D): H 8.166 8.166 8.700 -0.534 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.523 5.493 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 122.952 0.392 RESID 71 (L): H 8.116 8.116 8.381 -0.265 RESID 72 (R): N 123.792 123.792 121.370 2.422 RESID 72 (R): H 8.624 8.624 8.753 -0.129 RESID 73 (L): N 124.467 124.467 117.615 6.852 RESID 73 (L): H 8.352 8.352 8.515 -0.163 RESID 74 (R): N 122.301 122.301 118.222 4.079 RESID 74 (R): H 8.487 8.487 8.377 0.110 RESID 75 (G): N 111.035 111.035 107.349 3.686 RESID 75 (G): H 8.568 8.568 7.507 1.061 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.778 ----- ----- ----- ----- 0.128 RESID 18 (E): -0.928 ----- ----- ----- ----- 0.481 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.656 ----- ----- ----- ----- 0.035 RESID 26 (V): 2.784 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.320 ----- ----- ----- ----- -1.614 RESID 39 (D): -2.344 ----- ----- ----- ----- -0.097 RESID 40 (Q): -0.446 ----- ----- ----- ----- 0.023 RESID 41 (Q): -1.734 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.934 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.750 ----- ----- ----- ----- 0.118 RESID 47 (G): 18.869 ----- ----- ----- ----- -0.318 RESID 48 (C): 2.399 ----- ----- ----- ----- 0.011 RESID 49 (Q): 1.163 ----- ----- ----- ----- 0.054 RESID 50 (L): 2.214 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.115 ----- ----- ----- ----- 0.059 RESID 52 (D): -2.736 ----- ----- ----- ----- -0.534 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.493 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.392 ----- ----- ----- ----- -0.265 RESID 72 (R): 2.422 ----- ----- ----- ----- -0.129 RESID 73 (L): 6.852 ----- ----- ----- ----- -0.163 RESID 74 (R): 4.079 ----- ----- ----- ----- 0.110 RESID 75 (G): 3.686 ----- ----- ----- ----- 1.061 DATA CS_STAT_INFO N RMS: 4.486 ppm Count: 69 Average Difference: -1.094 +/- 4.382 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: 0.446 ppm Count: 69 Average Difference: -0.024 +/- 0.449 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.514 -2.785 RESID 17 (V): H 8.944 8.944 8.817 0.127 RESID 18 (E): N 119.594 119.594 120.507 -0.913 RESID 18 (E): H 8.700 8.700 8.222 0.478 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.724 1.312 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.453 -4.363 RESID 22 (T): H 7.886 7.886 8.313 -0.427 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.850 3.660 RESID 25 (C): H 7.940 7.940 7.904 0.036 RESID 26 (V): N 122.322 122.322 119.551 2.771 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.767 -2.019 RESID 39 (D): H 8.554 8.554 8.702 -0.148 RESID 40 (Q): N 117.015 117.015 117.245 -0.230 RESID 40 (Q): H 7.841 7.841 7.850 -0.009 RESID 41 (Q): N 118.149 118.149 119.891 -1.742 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.064 -0.886 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.722 -0.129 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.802 0.353 RESID 45 (F): N 125.152 125.152 124.179 0.973 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.190 -14.717 RESID 46 (A): H 8.986 8.986 8.857 0.129 RESID 47 (G): N 123.105 123.105 104.202 18.903 RESID 47 (G): H 8.094 8.094 8.410 -0.316 RESID 48 (C): N 122.066 122.066 119.716 2.350 RESID 48 (C): H 8.001 8.001 7.984 0.017 RESID 49 (Q): N 123.249 123.249 121.780 1.469 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.601 2.253 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.195 2.112 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.376 -2.828 RESID 52 (D): H 8.166 8.166 8.742 -0.576 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.437 -0.423 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.487 5.529 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.297 0.047 RESID 71 (L): H 8.116 8.116 8.357 -0.241 RESID 72 (R): N 123.792 123.792 122.024 1.768 RESID 72 (R): H 8.624 8.624 8.735 -0.111 RESID 73 (L): N 124.467 124.467 122.847 1.620 RESID 73 (L): H 8.352 8.352 8.360 -0.008 RESID 74 (R): N 122.301 122.301 121.120 1.181 RESID 74 (R): H 8.487 8.487 8.322 0.165 RESID 75 (G): N 111.035 111.035 108.935 2.100 RESID 75 (G): H 8.568 8.568 8.403 0.165 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.785 ----- ----- ----- ----- 0.127 RESID 18 (E): -0.913 ----- ----- ----- ----- 0.478 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.312 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.363 ----- ----- ----- ----- -0.427 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.660 ----- ----- ----- ----- 0.036 RESID 26 (V): 2.771 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.019 ----- ----- ----- ----- -0.148 RESID 40 (Q): -0.230 ----- ----- ----- ----- -0.009 RESID 41 (Q): -1.742 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.886 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.129 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.353 RESID 45 (F): 0.973 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.717 ----- ----- ----- ----- 0.129 RESID 47 (G): 18.903 ----- ----- ----- ----- -0.316 RESID 48 (C): 2.350 ----- ----- ----- ----- 0.017 RESID 49 (Q): 1.469 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.253 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.112 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.828 ----- ----- ----- ----- -0.576 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.423 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.529 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.047 ----- ----- ----- ----- -0.241 RESID 72 (R): 1.768 ----- ----- ----- ----- -0.111 RESID 73 (L): 1.620 ----- ----- ----- ----- -0.008 RESID 74 (R): 1.181 ----- ----- ----- ----- 0.165 RESID 75 (G): 2.100 ----- ----- ----- ----- 0.165 DATA CS_STAT_INFO N RMS: 4.385 ppm Count: 69 Average Difference: -0.948 +/- 4.312 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: 0.432 ppm Count: 69 Average Difference: -0.011 +/- 0.435 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.722 1.314 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.456 -4.366 RESID 22 (T): H 7.886 7.886 8.318 -0.432 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.975 3.535 RESID 25 (C): H 7.940 7.940 7.983 -0.043 RESID 26 (V): N 122.322 122.322 118.975 3.347 RESID 26 (V): H 8.123 8.123 7.931 0.192 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.231 -2.483 RESID 39 (D): H 8.554 8.554 8.847 -0.293 RESID 40 (Q): N 117.015 117.015 117.450 -0.435 RESID 40 (Q): H 7.841 7.841 7.915 -0.074 RESID 41 (Q): N 118.149 118.149 119.869 -1.720 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.179 -1.001 RESID 42 (R): H 8.514 8.514 8.626 -0.112 RESID 43 (L): N 124.593 124.593 124.720 -0.127 RESID 43 (L): H 8.818 8.818 8.726 0.092 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.230 -14.757 RESID 46 (A): H 8.986 8.986 8.873 0.113 RESID 47 (G): N 123.105 123.105 104.326 18.779 RESID 47 (G): H 8.094 8.094 8.416 -0.322 RESID 48 (C): N 122.066 122.066 119.717 2.349 RESID 48 (C): H 8.001 8.001 7.985 0.016 RESID 49 (Q): N 123.249 123.249 121.775 1.474 RESID 49 (Q): H 8.641 8.641 8.588 0.053 RESID 50 (L): N 125.854 125.854 123.595 2.259 RESID 50 (L): H 8.576 8.576 8.570 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.144 -4.596 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.445 -0.431 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.557 5.459 RESID 70 (V): H 9.197 9.197 8.854 0.343 RESID 71 (L): N 123.344 123.344 123.133 0.211 RESID 71 (L): H 8.116 8.116 8.399 -0.283 RESID 72 (R): N 123.792 123.792 122.353 1.439 RESID 72 (R): H 8.624 8.624 8.675 -0.051 RESID 73 (L): N 124.467 124.467 118.361 6.106 RESID 73 (L): H 8.352 8.352 8.504 -0.152 RESID 74 (R): N 122.301 122.301 123.317 -1.016 RESID 74 (R): H 8.487 8.487 8.738 -0.251 RESID 75 (G): N 111.035 111.035 109.944 1.091 RESID 75 (G): H 8.568 8.568 7.793 0.775 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.314 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.366 ----- ----- ----- ----- -0.432 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.535 ----- ----- ----- ----- -0.043 RESID 26 (V): 3.347 ----- ----- ----- ----- 0.192 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.483 ----- ----- ----- ----- -0.293 RESID 40 (Q): -0.435 ----- ----- ----- ----- -0.074 RESID 41 (Q): -1.720 ----- ----- ----- ----- -0.015 RESID 42 (R): -1.001 ----- ----- ----- ----- -0.112 RESID 43 (L): -0.127 ----- ----- ----- ----- 0.092 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.757 ----- ----- ----- ----- 0.113 RESID 47 (G): 18.779 ----- ----- ----- ----- -0.322 RESID 48 (C): 2.349 ----- ----- ----- ----- 0.016 RESID 49 (Q): 1.474 ----- ----- ----- ----- 0.053 RESID 50 (L): 2.259 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.596 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.431 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.459 ----- ----- ----- ----- 0.343 RESID 71 (L): 0.211 ----- ----- ----- ----- -0.283 RESID 72 (R): 1.439 ----- ----- ----- ----- -0.051 RESID 73 (L): 6.106 ----- ----- ----- ----- -0.152 RESID 74 (R): -1.016 ----- ----- ----- ----- -0.251 RESID 75 (G): 1.091 ----- ----- ----- ----- 0.775 DATA CS_STAT_INFO N RMS: 4.453 ppm Count: 69 Average Difference: -0.940 +/- 4.385 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: 0.447 ppm Count: 69 Average Difference: 0.001 +/- 0.451 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.562 -2.833 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.394 -0.800 RESID 18 (E): H 8.700 8.700 8.245 0.455 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.720 1.316 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.460 -4.370 RESID 22 (T): H 7.886 7.886 8.324 -0.438 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.815 3.695 RESID 25 (C): H 7.940 7.940 7.895 0.045 RESID 26 (V): N 122.322 122.322 119.655 2.667 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.956 -2.208 RESID 39 (D): H 8.554 8.554 8.807 -0.253 RESID 40 (Q): N 117.015 117.015 117.450 -0.435 RESID 40 (Q): H 7.841 7.841 7.883 -0.042 RESID 41 (Q): N 118.149 118.149 119.853 -1.704 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.165 -0.987 RESID 42 (R): H 8.514 8.514 8.627 -0.113 RESID 43 (L): N 124.593 124.593 124.722 -0.129 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.232 -14.759 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.241 18.864 RESID 47 (G): H 8.094 8.094 8.469 -0.375 RESID 48 (C): N 122.066 122.066 119.513 2.553 RESID 48 (C): H 8.001 8.001 7.958 0.043 RESID 49 (Q): N 123.249 123.249 123.556 -0.307 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.545 2.309 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.203 2.104 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.151 -4.603 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.445 -0.431 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.554 5.462 RESID 70 (V): H 9.197 9.197 8.856 0.341 RESID 71 (L): N 123.344 123.344 123.013 0.331 RESID 71 (L): H 8.116 8.116 8.422 -0.306 RESID 72 (R): N 123.792 123.792 122.464 1.328 RESID 72 (R): H 8.624 8.624 8.636 -0.012 RESID 73 (L): N 124.467 124.467 118.721 5.746 RESID 73 (L): H 8.352 8.352 8.398 -0.046 RESID 74 (R): N 122.301 122.301 118.870 3.431 RESID 74 (R): H 8.487 8.487 8.478 0.009 RESID 75 (G): N 111.035 111.035 106.748 4.287 RESID 75 (G): H 8.568 8.568 7.816 0.752 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.833 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.800 ----- ----- ----- ----- 0.455 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.316 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.370 ----- ----- ----- ----- -0.438 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.695 ----- ----- ----- ----- 0.045 RESID 26 (V): 2.667 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.208 ----- ----- ----- ----- -0.253 RESID 40 (Q): -0.435 ----- ----- ----- ----- -0.042 RESID 41 (Q): -1.704 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.987 ----- ----- ----- ----- -0.113 RESID 43 (L): -0.129 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.759 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.864 ----- ----- ----- ----- -0.375 RESID 48 (C): 2.553 ----- ----- ----- ----- 0.043 RESID 49 (Q): -0.307 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.309 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.104 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.603 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.431 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.462 ----- ----- ----- ----- 0.341 RESID 71 (L): 0.331 ----- ----- ----- ----- -0.306 RESID 72 (R): 1.328 ----- ----- ----- ----- -0.012 RESID 73 (L): 5.746 ----- ----- ----- ----- -0.046 RESID 74 (R): 3.431 ----- ----- ----- ----- 0.009 RESID 75 (G): 4.287 ----- ----- ----- ----- 0.752 DATA CS_STAT_INFO N RMS: 4.492 ppm Count: 69 Average Difference: -1.013 +/- 4.408 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: 0.447 ppm Count: 69 Average Difference: -0.011 +/- 0.450 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.498 -2.769 RESID 17 (V): H 8.944 8.944 8.815 0.129 RESID 18 (E): N 119.594 119.594 120.542 -0.948 RESID 18 (E): H 8.700 8.700 8.216 0.484 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.727 1.309 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.434 -4.344 RESID 22 (T): H 7.886 7.886 8.326 -0.440 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.859 3.651 RESID 25 (C): H 7.940 7.940 7.906 0.034 RESID 26 (V): N 122.322 122.322 119.520 2.802 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.917 -2.169 RESID 39 (D): H 8.554 8.554 8.748 -0.194 RESID 40 (Q): N 117.015 117.015 117.321 -0.306 RESID 40 (Q): H 7.841 7.841 7.860 -0.019 RESID 41 (Q): N 118.149 118.149 119.878 -1.729 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.076 -0.898 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.732 -0.139 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.202 0.950 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.216 -14.743 RESID 46 (A): H 8.986 8.986 8.867 0.119 RESID 47 (G): N 123.105 123.105 104.428 18.677 RESID 47 (G): H 8.094 8.094 8.435 -0.341 RESID 48 (C): N 122.066 122.066 119.635 2.431 RESID 48 (C): H 8.001 8.001 7.957 0.044 RESID 49 (Q): N 123.249 123.249 121.351 1.898 RESID 49 (Q): H 8.641 8.641 8.593 0.048 RESID 50 (L): N 125.854 125.854 123.584 2.270 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.146 -4.598 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.881 -2.866 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.524 5.492 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.742 0.602 RESID 71 (L): H 8.116 8.116 8.485 -0.369 RESID 72 (R): N 123.792 123.792 122.363 1.429 RESID 72 (R): H 8.624 8.624 8.700 -0.076 RESID 73 (L): N 124.467 124.467 117.371 7.096 RESID 73 (L): H 8.352 8.352 8.601 -0.249 RESID 74 (R): N 122.301 122.301 119.871 2.430 RESID 74 (R): H 8.487 8.487 8.143 0.344 RESID 75 (G): N 111.035 111.035 105.168 5.867 RESID 75 (G): H 8.568 8.568 8.327 0.241 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.769 ----- ----- ----- ----- 0.129 RESID 18 (E): -0.948 ----- ----- ----- ----- 0.484 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.309 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.344 ----- ----- ----- ----- -0.440 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.651 ----- ----- ----- ----- 0.034 RESID 26 (V): 2.802 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.169 ----- ----- ----- ----- -0.194 RESID 40 (Q): -0.306 ----- ----- ----- ----- -0.019 RESID 41 (Q): -1.729 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.898 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.139 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.950 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.743 ----- ----- ----- ----- 0.119 RESID 47 (G): 18.677 ----- ----- ----- ----- -0.341 RESID 48 (C): 2.431 ----- ----- ----- ----- 0.044 RESID 49 (Q): 1.898 ----- ----- ----- ----- 0.048 RESID 50 (L): 2.270 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.598 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.866 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.492 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.602 ----- ----- ----- ----- -0.369 RESID 72 (R): 1.429 ----- ----- ----- ----- -0.076 RESID 73 (L): 7.096 ----- ----- ----- ----- -0.249 RESID 74 (R): 2.430 ----- ----- ----- ----- 0.344 RESID 75 (G): 5.867 ----- ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 4.529 ppm Count: 69 Average Difference: -1.078 +/- 4.432 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: 0.442 ppm Count: 69 Average Difference: -0.005 +/- 0.445 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.720 1.316 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.461 -4.371 RESID 22 (T): H 7.886 7.886 8.324 -0.438 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.997 3.513 RESID 25 (C): H 7.940 7.940 7.993 -0.053 RESID 26 (V): N 122.322 122.322 118.967 3.355 RESID 26 (V): H 8.123 8.123 7.937 0.186 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.268 -2.520 RESID 39 (D): H 8.554 8.554 8.567 -0.013 RESID 40 (Q): N 117.015 117.015 117.614 -0.599 RESID 40 (Q): H 7.841 7.841 7.840 0.001 RESID 41 (Q): N 118.149 118.149 119.868 -1.719 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.102 -0.924 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.725 -0.132 RESID 43 (L): H 8.818 8.818 8.727 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.219 0.933 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.233 -14.760 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.345 18.760 RESID 47 (G): H 8.094 8.094 8.417 -0.323 RESID 48 (C): N 122.066 122.066 119.715 2.351 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 121.790 1.459 RESID 49 (Q): H 8.641 8.641 8.587 0.054 RESID 50 (L): N 125.854 125.854 123.573 2.281 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.147 -4.599 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.521 5.495 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 123.351 -0.007 RESID 71 (L): H 8.116 8.116 8.413 -0.297 RESID 72 (R): N 123.792 123.792 121.228 2.564 RESID 72 (R): H 8.624 8.624 8.575 0.049 RESID 73 (L): N 124.467 124.467 117.295 7.172 RESID 73 (L): H 8.352 8.352 8.527 -0.175 RESID 74 (R): N 122.301 122.301 118.562 3.739 RESID 74 (R): H 8.487 8.487 8.620 -0.133 RESID 75 (G): N 111.035 111.035 104.439 6.596 RESID 75 (G): H 8.568 8.568 8.247 0.321 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.316 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.371 ----- ----- ----- ----- -0.438 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.513 ----- ----- ----- ----- -0.053 RESID 26 (V): 3.355 ----- ----- ----- ----- 0.186 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.520 ----- ----- ----- ----- -0.013 RESID 40 (Q): -0.599 ----- ----- ----- ----- 0.001 RESID 41 (Q): -1.719 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.924 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.132 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.933 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.760 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.760 ----- ----- ----- ----- -0.323 RESID 48 (C): 2.351 ----- ----- ----- ----- 0.015 RESID 49 (Q): 1.459 ----- ----- ----- ----- 0.054 RESID 50 (L): 2.281 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.599 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.495 ----- ----- ----- ----- 0.338 RESID 71 (L): -0.007 ----- ----- ----- ----- -0.297 RESID 72 (R): 2.564 ----- ----- ----- ----- 0.049 RESID 73 (L): 7.172 ----- ----- ----- ----- -0.175 RESID 74 (R): 3.739 ----- ----- ----- ----- -0.133 RESID 75 (G): 6.596 ----- ----- ----- ----- 0.321 DATA CS_STAT_INFO N RMS: 4.572 ppm Count: 69 Average Difference: -1.116 +/- 4.466 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: 0.437 ppm Count: 69 Average Difference: 0.001 +/- 0.440 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.500 -2.771 RESID 17 (V): H 8.944 8.944 8.815 0.129 RESID 18 (E): N 119.594 119.594 120.538 -0.944 RESID 18 (E): H 8.700 8.700 8.216 0.484 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.767 1.269 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.372 -4.282 RESID 22 (T): H 7.886 7.886 8.319 -0.433 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.858 3.652 RESID 25 (C): H 7.940 7.940 7.906 0.034 RESID 26 (V): N 122.322 122.322 119.524 2.798 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 118.678 -4.183 RESID 34 (E): H 8.740 8.740 8.169 0.571 RESID 35 (G): N 108.947 108.947 107.996 0.951 RESID 35 (G): H 8.502 8.502 7.913 0.589 RESID 36 (I): N 120.438 120.438 120.654 -0.216 RESID 36 (I): H 6.186 6.186 7.721 -1.535 RESID 39 (D): N 113.748 113.748 115.993 -2.245 RESID 39 (D): H 8.554 8.554 8.872 -0.318 RESID 40 (Q): N 117.015 117.015 117.623 -0.608 RESID 40 (Q): H 7.841 7.841 7.925 -0.084 RESID 41 (Q): N 118.149 118.149 119.854 -1.705 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.131 -0.953 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.722 -0.129 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.194 0.958 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.208 -14.735 RESID 46 (A): H 8.986 8.986 8.864 0.122 RESID 47 (G): N 123.105 123.105 104.151 18.954 RESID 47 (G): H 8.094 8.094 8.471 -0.377 RESID 48 (C): N 122.066 122.066 119.525 2.541 RESID 48 (C): H 8.001 8.001 7.950 0.051 RESID 49 (Q): N 123.249 123.249 123.596 -0.347 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.570 2.284 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.283 -2.735 RESID 52 (D): H 8.166 8.166 8.707 -0.541 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.526 5.490 RESID 70 (V): H 9.197 9.197 8.861 0.336 RESID 71 (L): N 123.344 123.344 122.281 1.063 RESID 71 (L): H 8.116 8.116 8.346 -0.230 RESID 72 (R): N 123.792 123.792 121.739 2.053 RESID 72 (R): H 8.624 8.624 8.664 -0.040 RESID 73 (L): N 124.467 124.467 116.716 7.751 RESID 73 (L): H 8.352 8.352 7.710 0.642 RESID 74 (R): N 122.301 122.301 122.576 -0.275 RESID 74 (R): H 8.487 8.487 8.548 -0.061 RESID 75 (G): N 111.035 111.035 107.518 3.517 RESID 75 (G): H 8.568 8.568 8.287 0.281 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.771 ----- ----- ----- ----- 0.129 RESID 18 (E): -0.944 ----- ----- ----- ----- 0.484 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.269 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.282 ----- ----- ----- ----- -0.433 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.652 ----- ----- ----- ----- 0.034 RESID 26 (V): 2.798 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -4.183 ----- ----- ----- ----- 0.571 RESID 35 (G): 0.951 ----- ----- ----- ----- 0.589 RESID 36 (I): -0.216 ----- ----- ----- ----- -1.535 RESID 39 (D): -2.245 ----- ----- ----- ----- -0.318 RESID 40 (Q): -0.608 ----- ----- ----- ----- -0.084 RESID 41 (Q): -1.705 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.953 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.129 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.958 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.735 ----- ----- ----- ----- 0.122 RESID 47 (G): 18.954 ----- ----- ----- ----- -0.377 RESID 48 (C): 2.541 ----- ----- ----- ----- 0.051 RESID 49 (Q): -0.347 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.284 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.735 ----- ----- ----- ----- -0.541 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.490 ----- ----- ----- ----- 0.336 RESID 71 (L): 1.063 ----- ----- ----- ----- -0.230 RESID 72 (R): 2.053 ----- ----- ----- ----- -0.040 RESID 73 (L): 7.751 ----- ----- ----- ----- 0.642 RESID 74 (R): -0.275 ----- ----- ----- ----- -0.061 RESID 75 (G): 3.517 ----- ----- ----- ----- 0.281 DATA CS_STAT_INFO N RMS: 4.496 ppm Count: 69 Average Difference: -1.018 +/- 4.411 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: 0.444 ppm Count: 69 Average Difference: -0.026 +/- 0.446 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.561 -2.832 RESID 17 (V): H 8.944 8.944 8.822 0.122 RESID 18 (E): N 119.594 119.594 120.397 -0.803 RESID 18 (E): H 8.700 8.700 8.244 0.456 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.415 -3.325 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.816 3.694 RESID 25 (C): H 7.940 7.940 7.895 0.045 RESID 26 (V): N 122.322 122.322 119.652 2.670 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.896 2.051 RESID 35 (G): H 8.502 8.502 8.194 0.308 RESID 36 (I): N 120.438 120.438 120.153 0.285 RESID 36 (I): H 6.186 6.186 7.643 -1.457 RESID 39 (D): N 113.748 113.748 117.482 -3.734 RESID 39 (D): H 8.554 8.554 8.487 0.067 RESID 40 (Q): N 117.015 117.015 117.715 -0.700 RESID 40 (Q): H 7.841 7.841 7.981 -0.140 RESID 41 (Q): N 118.149 118.149 119.868 -1.719 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.072 -0.894 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.729 -0.136 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.206 0.946 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.221 -14.748 RESID 46 (A): H 8.986 8.986 8.870 0.116 RESID 47 (G): N 123.105 123.105 104.180 18.925 RESID 47 (G): H 8.094 8.094 8.454 -0.360 RESID 48 (C): N 122.066 122.066 119.500 2.566 RESID 48 (C): H 8.001 8.001 7.966 0.035 RESID 49 (Q): N 123.249 123.249 123.438 -0.189 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.553 2.301 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.151 -4.603 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.510 5.506 RESID 70 (V): H 9.197 9.197 8.852 0.345 RESID 71 (L): N 123.344 123.344 123.583 -0.239 RESID 71 (L): H 8.116 8.116 8.060 0.056 RESID 72 (R): N 123.792 123.792 120.696 3.096 RESID 72 (R): H 8.624 8.624 8.760 -0.136 RESID 73 (L): N 124.467 124.467 119.033 5.434 RESID 73 (L): H 8.352 8.352 8.162 0.190 RESID 74 (R): N 122.301 122.301 114.872 7.429 RESID 74 (R): H 8.487 8.487 7.427 1.060 RESID 75 (G): N 111.035 111.035 106.468 4.567 RESID 75 (G): H 8.568 8.568 8.343 0.225 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.832 ----- ----- ----- ----- 0.122 RESID 18 (E): -0.803 ----- ----- ----- ----- 0.456 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.325 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.694 ----- ----- ----- ----- 0.045 RESID 26 (V): 2.670 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.051 ----- ----- ----- ----- 0.308 RESID 36 (I): 0.285 ----- ----- ----- ----- -1.457 RESID 39 (D): -3.734 ----- ----- ----- ----- 0.067 RESID 40 (Q): -0.700 ----- ----- ----- ----- -0.140 RESID 41 (Q): -1.719 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.894 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.136 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.946 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.748 ----- ----- ----- ----- 0.116 RESID 47 (G): 18.925 ----- ----- ----- ----- -0.360 RESID 48 (C): 2.566 ----- ----- ----- ----- 0.035 RESID 49 (Q): -0.189 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.301 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.603 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.506 ----- ----- ----- ----- 0.345 RESID 71 (L): -0.239 ----- ----- ----- ----- 0.056 RESID 72 (R): 3.096 ----- ----- ----- ----- -0.136 RESID 73 (L): 5.434 ----- ----- ----- ----- 0.190 RESID 74 (R): 7.429 ----- ----- ----- ----- 1.060 RESID 75 (G): 4.567 ----- ----- ----- ----- 0.225 DATA CS_STAT_INFO N RMS: 4.567 ppm Count: 69 Average Difference: -1.107 +/- 4.463 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: 0.445 ppm Count: 69 Average Difference: -0.035 +/- 0.447 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.509 -2.780 RESID 17 (V): H 8.944 8.944 8.816 0.128 RESID 18 (E): N 119.594 119.594 120.517 -0.923 RESID 18 (E): H 8.700 8.700 8.220 0.480 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.417 -3.327 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.853 3.657 RESID 25 (C): H 7.940 7.940 7.905 0.035 RESID 26 (V): N 122.322 122.322 119.542 2.780 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.366 -2.618 RESID 39 (D): H 8.554 8.554 8.882 -0.328 RESID 40 (Q): N 117.015 117.015 117.408 -0.393 RESID 40 (Q): H 7.841 7.841 7.966 -0.125 RESID 41 (Q): N 118.149 118.149 119.860 -1.711 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.064 -0.886 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.729 -0.136 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.218 0.934 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.233 -14.760 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.232 18.873 RESID 47 (G): H 8.094 8.094 8.429 -0.335 RESID 48 (C): N 122.066 122.066 119.531 2.535 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 122.837 0.412 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.572 2.282 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.149 -4.601 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.440 -0.426 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.504 5.512 RESID 70 (V): H 9.197 9.197 8.854 0.343 RESID 71 (L): N 123.344 123.344 123.745 -0.401 RESID 71 (L): H 8.116 8.116 8.392 -0.276 RESID 72 (R): N 123.792 123.792 118.835 4.957 RESID 72 (R): H 8.624 8.624 8.829 -0.205 RESID 73 (L): N 124.467 124.467 119.435 5.032 RESID 73 (L): H 8.352 8.352 8.726 -0.374 RESID 74 (R): N 122.301 122.301 121.155 1.146 RESID 74 (R): H 8.487 8.487 8.196 0.291 RESID 75 (G): N 111.035 111.035 108.546 2.489 RESID 75 (G): H 8.568 8.568 8.065 0.503 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.780 ----- ----- ----- ----- 0.128 RESID 18 (E): -0.923 ----- ----- ----- ----- 0.480 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.327 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.657 ----- ----- ----- ----- 0.035 RESID 26 (V): 2.780 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.618 ----- ----- ----- ----- -0.328 RESID 40 (Q): -0.393 ----- ----- ----- ----- -0.125 RESID 41 (Q): -1.711 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.886 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.136 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.934 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.760 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.873 ----- ----- ----- ----- -0.335 RESID 48 (C): 2.535 ----- ----- ----- ----- 0.015 RESID 49 (Q): 0.412 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.282 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.601 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.426 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.512 ----- ----- ----- ----- 0.343 RESID 71 (L): -0.401 ----- ----- ----- ----- -0.276 RESID 72 (R): 4.957 ----- ----- ----- ----- -0.205 RESID 73 (L): 5.032 ----- ----- ----- ----- -0.374 RESID 74 (R): 1.146 ----- ----- ----- ----- 0.291 RESID 75 (G): 2.489 ----- ----- ----- ----- 0.503 DATA CS_STAT_INFO N RMS: 4.469 ppm Count: 69 Average Difference: -0.995 +/- 4.389 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: 0.443 ppm Count: 69 Average Difference: -0.005 +/- 0.447 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.532 0.504 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.410 -3.320 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.089 3.233 RESID 26 (V): H 8.123 8.123 7.961 0.162 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.846 2.101 RESID 35 (G): H 8.502 8.502 8.298 0.204 RESID 36 (I): N 120.438 120.438 122.758 -2.320 RESID 36 (I): H 6.186 6.186 7.800 -1.614 RESID 39 (D): N 113.748 113.748 116.040 -2.292 RESID 39 (D): H 8.554 8.554 8.699 -0.145 RESID 40 (Q): N 117.015 117.015 117.290 -0.275 RESID 40 (Q): H 7.841 7.841 7.831 0.010 RESID 41 (Q): N 118.149 118.149 119.866 -1.717 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.130 -0.952 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.200 0.952 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.216 -14.743 RESID 46 (A): H 8.986 8.986 8.868 0.118 RESID 47 (G): N 123.105 123.105 104.167 18.938 RESID 47 (G): H 8.094 8.094 8.460 -0.366 RESID 48 (C): N 122.066 122.066 119.507 2.559 RESID 48 (C): H 8.001 8.001 7.961 0.040 RESID 49 (Q): N 123.249 123.249 123.506 -0.257 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.545 2.309 RESID 50 (L): H 8.576 8.576 8.574 0.002 RESID 51 (E): N 123.307 123.307 121.201 2.106 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.314 -2.766 RESID 52 (D): H 8.166 8.166 8.712 -0.546 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.516 5.500 RESID 70 (V): H 9.197 9.197 8.853 0.344 RESID 71 (L): N 123.344 123.344 123.137 0.207 RESID 71 (L): H 8.116 8.116 8.397 -0.281 RESID 72 (R): N 123.792 123.792 120.806 2.986 RESID 72 (R): H 8.624 8.624 8.645 -0.021 RESID 73 (L): N 124.467 124.467 118.558 5.909 RESID 73 (L): H 8.352 8.352 8.701 -0.349 RESID 74 (R): N 122.301 122.301 119.808 2.493 RESID 74 (R): H 8.487 8.487 8.698 -0.211 RESID 75 (G): N 111.035 111.035 104.846 6.189 RESID 75 (G): H 8.568 8.568 7.563 1.005 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.504 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.320 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.233 ----- ----- ----- ----- 0.162 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.101 ----- ----- ----- ----- 0.204 RESID 36 (I): -2.320 ----- ----- ----- ----- -1.614 RESID 39 (D): -2.292 ----- ----- ----- ----- -0.145 RESID 40 (Q): -0.275 ----- ----- ----- ----- 0.010 RESID 41 (Q): -1.717 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.952 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.952 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.743 ----- ----- ----- ----- 0.118 RESID 47 (G): 18.938 ----- ----- ----- ----- -0.366 RESID 48 (C): 2.559 ----- ----- ----- ----- 0.040 RESID 49 (Q): -0.257 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.309 ----- ----- ----- ----- 0.002 RESID 51 (E): 2.106 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.766 ----- ----- ----- ----- -0.546 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.500 ----- ----- ----- ----- 0.344 RESID 71 (L): 0.207 ----- ----- ----- ----- -0.281 RESID 72 (R): 2.986 ----- ----- ----- ----- -0.021 RESID 73 (L): 5.909 ----- ----- ----- ----- -0.349 RESID 74 (R): 2.493 ----- ----- ----- ----- -0.211 RESID 75 (G): 6.189 ----- ----- ----- ----- 1.005 DATA CS_STAT_INFO N RMS: 4.496 ppm Count: 69 Average Difference: -1.099 +/- 4.392 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: 0.446 ppm Count: 69 Average Difference: -0.009 +/- 0.449 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.513 -2.784 RESID 17 (V): H 8.944 8.944 8.817 0.127 RESID 18 (E): N 119.594 119.594 120.508 -0.914 RESID 18 (E): H 8.700 8.700 8.222 0.478 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.527 0.509 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.425 -3.335 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.978 -0.523 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.029 3.481 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 118.990 3.332 RESID 26 (V): H 8.123 8.123 7.945 0.178 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.643 1.745 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.267 -2.519 RESID 39 (D): H 8.554 8.554 8.811 -0.257 RESID 40 (Q): N 117.015 117.015 117.321 -0.306 RESID 40 (Q): H 7.841 7.841 7.896 -0.055 RESID 41 (Q): N 118.149 118.149 119.872 -1.723 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.056 -0.878 RESID 42 (R): H 8.514 8.514 8.633 -0.119 RESID 43 (L): N 124.593 124.593 124.731 -0.138 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.204 0.948 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.219 -14.746 RESID 46 (A): H 8.986 8.986 8.867 0.119 RESID 47 (G): N 123.105 123.105 104.396 18.709 RESID 47 (G): H 8.094 8.094 8.429 -0.335 RESID 48 (C): N 122.066 122.066 119.681 2.385 RESID 48 (C): H 8.001 8.001 7.965 0.036 RESID 49 (Q): N 123.249 123.249 121.428 1.821 RESID 49 (Q): H 8.641 8.641 8.593 0.048 RESID 50 (L): N 125.854 125.854 123.593 2.261 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.281 -2.733 RESID 52 (D): H 8.166 8.166 8.754 -0.588 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.438 -0.424 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.500 5.516 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.108 1.236 RESID 71 (L): H 8.116 8.116 8.296 -0.180 RESID 72 (R): N 123.792 123.792 121.978 1.814 RESID 72 (R): H 8.624 8.624 8.729 -0.105 RESID 73 (L): N 124.467 124.467 117.717 6.750 RESID 73 (L): H 8.352 8.352 7.868 0.484 RESID 74 (R): N 122.301 122.301 121.206 1.095 RESID 74 (R): H 8.487 8.487 8.314 0.173 RESID 75 (G): N 111.035 111.035 108.813 2.222 RESID 75 (G): H 8.568 8.568 8.371 0.197 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.784 ----- ----- ----- ----- 0.127 RESID 18 (E): -0.914 ----- ----- ----- ----- 0.478 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.509 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.335 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.523 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.481 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.332 ----- ----- ----- ----- 0.178 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.745 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.519 ----- ----- ----- ----- -0.257 RESID 40 (Q): -0.306 ----- ----- ----- ----- -0.055 RESID 41 (Q): -1.723 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.878 ----- ----- ----- ----- -0.119 RESID 43 (L): -0.138 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.948 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.746 ----- ----- ----- ----- 0.119 RESID 47 (G): 18.709 ----- ----- ----- ----- -0.335 RESID 48 (C): 2.385 ----- ----- ----- ----- 0.036 RESID 49 (Q): 1.821 ----- ----- ----- ----- 0.048 RESID 50 (L): 2.261 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.733 ----- ----- ----- ----- -0.588 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.424 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.516 ----- ----- ----- ----- 0.340 RESID 71 (L): 1.236 ----- ----- ----- ----- -0.180 RESID 72 (R): 1.814 ----- ----- ----- ----- -0.105 RESID 73 (L): 6.750 ----- ----- ----- ----- 0.484 RESID 74 (R): 1.095 ----- ----- ----- ----- 0.173 RESID 75 (G): 2.222 ----- ----- ----- ----- 0.197 DATA CS_STAT_INFO N RMS: 4.441 ppm Count: 69 Average Difference: -1.045 +/- 4.348 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: 0.433 ppm Count: 69 Average Difference: -0.018 +/- 0.436 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.767 1.269 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.370 -4.280 RESID 22 (T): H 7.886 7.886 8.319 -0.433 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.054 3.456 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.042 3.280 RESID 26 (V): H 8.123 8.123 7.954 0.169 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.286 -2.538 RESID 39 (D): H 8.554 8.554 8.775 -0.221 RESID 40 (Q): N 117.015 117.015 117.260 -0.245 RESID 40 (Q): H 7.841 7.841 7.874 -0.033 RESID 41 (Q): N 118.149 118.149 119.869 -1.720 RESID 41 (Q): H 7.494 7.494 7.511 -0.017 RESID 42 (R): N 123.178 123.178 124.076 -0.898 RESID 42 (R): H 8.514 8.514 8.632 -0.118 RESID 43 (L): N 124.593 124.593 124.729 -0.136 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.206 0.946 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.221 -14.748 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.405 18.700 RESID 47 (G): H 8.094 8.094 8.429 -0.335 RESID 48 (C): N 122.066 122.066 119.684 2.382 RESID 48 (C): H 8.001 8.001 7.966 0.035 RESID 49 (Q): N 123.249 123.249 121.432 1.817 RESID 49 (Q): H 8.641 8.641 8.592 0.049 RESID 50 (L): N 125.854 125.854 123.582 2.272 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.147 -4.599 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.525 5.491 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 122.996 0.348 RESID 71 (L): H 8.116 8.116 8.417 -0.301 RESID 72 (R): N 123.792 123.792 123.537 0.255 RESID 72 (R): H 8.624 8.624 8.694 -0.070 RESID 73 (L): N 124.467 124.467 121.467 3.000 RESID 73 (L): H 8.352 8.352 8.327 0.025 RESID 74 (R): N 122.301 122.301 122.353 -0.052 RESID 74 (R): H 8.487 8.487 8.959 -0.472 RESID 75 (G): N 111.035 111.035 104.923 6.112 RESID 75 (G): H 8.568 8.568 7.949 0.619 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.269 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.280 ----- ----- ----- ----- -0.433 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.456 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.280 ----- ----- ----- ----- 0.169 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.538 ----- ----- ----- ----- -0.221 RESID 40 (Q): -0.245 ----- ----- ----- ----- -0.033 RESID 41 (Q): -1.720 ----- ----- ----- ----- -0.017 RESID 42 (R): -0.898 ----- ----- ----- ----- -0.118 RESID 43 (L): -0.136 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.946 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.748 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.700 ----- ----- ----- ----- -0.335 RESID 48 (C): 2.382 ----- ----- ----- ----- 0.035 RESID 49 (Q): 1.817 ----- ----- ----- ----- 0.049 RESID 50 (L): 2.272 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.599 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.491 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.348 ----- ----- ----- ----- -0.301 RESID 72 (R): 0.255 ----- ----- ----- ----- -0.070 RESID 73 (L): 3.000 ----- ----- ----- ----- 0.025 RESID 74 (R): -0.052 ----- ----- ----- ----- -0.472 RESID 75 (G): 6.112 ----- ----- ----- ----- 0.619 DATA CS_STAT_INFO N RMS: 4.456 ppm Count: 69 Average Difference: -0.974 +/- 4.380 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: 0.446 ppm Count: 69 Average Difference: 0.004 +/- 0.449 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.540 -2.811 RESID 17 (V): H 8.944 8.944 8.820 0.124 RESID 18 (E): N 119.594 119.594 120.447 -0.853 RESID 18 (E): H 8.700 8.700 8.234 0.466 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.719 1.317 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.462 -4.372 RESID 22 (T): H 7.886 7.886 8.327 -0.441 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.832 3.678 RESID 25 (C): H 7.940 7.940 7.899 0.041 RESID 26 (V): N 122.322 122.322 119.606 2.716 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.902 -2.154 RESID 39 (D): H 8.554 8.554 8.587 -0.033 RESID 40 (Q): N 117.015 117.015 117.313 -0.298 RESID 40 (Q): H 7.841 7.841 7.881 -0.040 RESID 41 (Q): N 118.149 118.149 119.819 -1.670 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.088 -0.910 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.719 -0.126 RESID 43 (L): H 8.818 8.818 8.727 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.218 0.934 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.232 -14.759 RESID 46 (A): H 8.986 8.986 8.875 0.111 RESID 47 (G): N 123.105 123.105 104.262 18.843 RESID 47 (G): H 8.094 8.094 8.418 -0.324 RESID 48 (C): N 122.066 122.066 119.618 2.448 RESID 48 (C): H 8.001 8.001 7.991 0.010 RESID 49 (Q): N 123.249 123.249 122.329 0.920 RESID 49 (Q): H 8.641 8.641 8.583 0.058 RESID 50 (L): N 125.854 125.854 123.580 2.274 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 123.388 -2.840 RESID 52 (D): H 8.166 8.166 8.752 -0.586 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.437 -0.423 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.507 5.509 RESID 70 (V): H 9.197 9.197 8.866 0.331 RESID 71 (L): N 123.344 123.344 123.839 -0.495 RESID 71 (L): H 8.116 8.116 8.410 -0.294 RESID 72 (R): N 123.792 123.792 121.417 2.375 RESID 72 (R): H 8.624 8.624 8.610 0.014 RESID 73 (L): N 124.467 124.467 117.933 6.534 RESID 73 (L): H 8.352 8.352 8.661 -0.309 RESID 74 (R): N 122.301 122.301 117.977 4.324 RESID 74 (R): H 8.487 8.487 8.098 0.389 RESID 75 (G): N 111.035 111.035 106.357 4.678 RESID 75 (G): H 8.568 8.568 7.753 0.815 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.811 ----- ----- ----- ----- 0.124 RESID 18 (E): -0.853 ----- ----- ----- ----- 0.466 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.317 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.372 ----- ----- ----- ----- -0.441 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.678 ----- ----- ----- ----- 0.041 RESID 26 (V): 2.716 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.154 ----- ----- ----- ----- -0.033 RESID 40 (Q): -0.298 ----- ----- ----- ----- -0.040 RESID 41 (Q): -1.670 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.910 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.126 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.934 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.759 ----- ----- ----- ----- 0.111 RESID 47 (G): 18.843 ----- ----- ----- ----- -0.324 RESID 48 (C): 2.448 ----- ----- ----- ----- 0.010 RESID 49 (Q): 0.920 ----- ----- ----- ----- 0.058 RESID 50 (L): 2.274 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -2.840 ----- ----- ----- ----- -0.586 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.423 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.509 ----- ----- ----- ----- 0.331 RESID 71 (L): -0.495 ----- ----- ----- ----- -0.294 RESID 72 (R): 2.375 ----- ----- ----- ----- 0.014 RESID 73 (L): 6.534 ----- ----- ----- ----- -0.309 RESID 74 (R): 4.324 ----- ----- ----- ----- 0.389 RESID 75 (G): 4.678 ----- ----- ----- ----- 0.815 DATA CS_STAT_INFO N RMS: 4.509 ppm Count: 69 Average Difference: -1.092 +/- 4.406 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: 0.446 ppm Count: 69 Average Difference: -0.021 +/- 0.449 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.603 2.846 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.521 -2.792 RESID 17 (V): H 8.944 8.944 8.818 0.126 RESID 18 (E): N 119.594 119.594 120.489 -0.895 RESID 18 (E): H 8.700 8.700 8.226 0.474 RESID 20 (S): N 124.154 124.154 111.621 12.533 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.721 1.315 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.444 -4.354 RESID 22 (T): H 7.886 7.886 8.323 -0.437 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.845 3.665 RESID 25 (C): H 7.940 7.940 7.902 0.038 RESID 26 (V): N 122.322 122.322 119.567 2.755 RESID 26 (V): H 8.123 8.123 7.919 0.204 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.404 -2.656 RESID 39 (D): H 8.554 8.554 8.807 -0.253 RESID 40 (Q): N 117.015 117.015 117.422 -0.407 RESID 40 (Q): H 7.841 7.841 7.901 -0.060 RESID 41 (Q): N 118.149 118.149 119.908 -1.759 RESID 41 (Q): H 7.494 7.494 7.513 -0.019 RESID 42 (R): N 123.178 123.178 124.103 -0.925 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.216 0.936 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.874 0.112 RESID 47 (G): N 123.105 123.105 104.214 18.891 RESID 47 (G): H 8.094 8.094 8.463 -0.369 RESID 48 (C): N 122.066 122.066 119.508 2.558 RESID 48 (C): H 8.001 8.001 7.961 0.040 RESID 49 (Q): N 123.249 123.249 123.526 -0.277 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.592 2.262 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.198 2.109 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.144 -4.596 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.881 -2.866 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.511 5.505 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 122.541 0.803 RESID 71 (L): H 8.116 8.116 8.266 -0.150 RESID 72 (R): N 123.792 123.792 122.642 1.150 RESID 72 (R): H 8.624 8.624 8.779 -0.155 RESID 73 (L): N 124.467 124.467 115.073 9.394 RESID 73 (L): H 8.352 8.352 7.622 0.730 RESID 74 (R): N 122.301 122.301 120.327 1.974 RESID 74 (R): H 8.487 8.487 8.398 0.089 RESID 75 (G): N 111.035 111.035 107.445 3.590 RESID 75 (G): H 8.568 8.568 8.220 0.348 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.846 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.792 ----- ----- ----- ----- 0.126 RESID 18 (E): -0.895 ----- ----- ----- ----- 0.474 RESID 20 (S): 12.533 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.315 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.354 ----- ----- ----- ----- -0.437 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.665 ----- ----- ----- ----- 0.038 RESID 26 (V): 2.755 ----- ----- ----- ----- 0.204 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.656 ----- ----- ----- ----- -0.253 RESID 40 (Q): -0.407 ----- ----- ----- ----- -0.060 RESID 41 (Q): -1.759 ----- ----- ----- ----- -0.019 RESID 42 (R): -0.925 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.936 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.112 RESID 47 (G): 18.891 ----- ----- ----- ----- -0.369 RESID 48 (C): 2.558 ----- ----- ----- ----- 0.040 RESID 49 (Q): -0.277 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.262 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.109 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.596 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.866 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.505 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.803 ----- ----- ----- ----- -0.150 RESID 72 (R): 1.150 ----- ----- ----- ----- -0.155 RESID 73 (L): 9.394 ----- ----- ----- ----- 0.730 RESID 74 (R): 1.974 ----- ----- ----- ----- 0.089 RESID 75 (G): 3.590 ----- ----- ----- ----- 0.348 DATA CS_STAT_INFO N RMS: 4.565 ppm Count: 69 Average Difference: -1.034 +/- 4.479 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: 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: 0.448 ppm Count: 69 Average Difference: -0.018 +/- 0.451 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.721 1.315 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.459 -4.369 RESID 22 (T): H 7.886 7.886 8.322 -0.436 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.966 3.544 RESID 25 (C): H 7.940 7.940 7.977 -0.037 RESID 26 (V): N 122.322 122.322 118.991 3.331 RESID 26 (V): H 8.123 8.123 7.929 0.194 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.422 -2.674 RESID 39 (D): H 8.554 8.554 8.825 -0.271 RESID 40 (Q): N 117.015 117.015 117.330 -0.315 RESID 40 (Q): H 7.841 7.841 7.913 -0.072 RESID 41 (Q): N 118.149 118.149 119.882 -1.733 RESID 41 (Q): H 7.494 7.494 7.512 -0.018 RESID 42 (R): N 123.178 123.178 124.084 -0.906 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.731 -0.138 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.397 1.240 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.219 0.933 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.236 -14.763 RESID 46 (A): H 8.986 8.986 8.881 0.105 RESID 47 (G): N 123.105 123.105 104.284 18.821 RESID 47 (G): H 8.094 8.094 8.475 -0.381 RESID 48 (C): N 122.066 122.066 119.515 2.551 RESID 48 (C): H 8.001 8.001 7.957 0.044 RESID 49 (Q): N 123.249 123.249 123.566 -0.317 RESID 49 (Q): H 8.641 8.641 8.577 0.064 RESID 50 (L): N 125.854 125.854 123.495 2.359 RESID 50 (L): H 8.576 8.576 8.577 -0.001 RESID 51 (E): N 123.307 123.307 121.204 2.103 RESID 51 (E): H 8.391 8.391 8.327 0.064 RESID 52 (D): N 120.548 120.548 125.158 -4.610 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.521 5.495 RESID 70 (V): H 9.197 9.197 8.854 0.343 RESID 71 (L): N 123.344 123.344 123.736 -0.392 RESID 71 (L): H 8.116 8.116 7.929 0.187 RESID 72 (R): N 123.792 123.792 125.543 -1.751 RESID 72 (R): H 8.624 8.624 8.734 -0.110 RESID 73 (L): N 124.467 124.467 115.579 8.888 RESID 73 (L): H 8.352 8.352 7.682 0.670 RESID 74 (R): N 122.301 122.301 118.481 3.820 RESID 74 (R): H 8.487 8.487 8.447 0.040 RESID 75 (G): N 111.035 111.035 107.222 3.813 RESID 75 (G): H 8.568 8.568 8.063 0.505 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.315 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.369 ----- ----- ----- ----- -0.436 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.544 ----- ----- ----- ----- -0.037 RESID 26 (V): 3.331 ----- ----- ----- ----- 0.194 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.674 ----- ----- ----- ----- -0.271 RESID 40 (Q): -0.315 ----- ----- ----- ----- -0.072 RESID 41 (Q): -1.733 ----- ----- ----- ----- -0.018 RESID 42 (R): -0.906 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.138 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.240 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.933 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.763 ----- ----- ----- ----- 0.105 RESID 47 (G): 18.821 ----- ----- ----- ----- -0.381 RESID 48 (C): 2.551 ----- ----- ----- ----- 0.044 RESID 49 (Q): -0.317 ----- ----- ----- ----- 0.064 RESID 50 (L): 2.359 ----- ----- ----- ----- -0.001 RESID 51 (E): 2.103 ----- ----- ----- ----- 0.064 RESID 52 (D): -4.610 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.495 ----- ----- ----- ----- 0.343 RESID 71 (L): -0.392 ----- ----- ----- ----- 0.187 RESID 72 (R): -1.751 ----- ----- ----- ----- -0.110 RESID 73 (L): 8.888 ----- ----- ----- ----- 0.670 RESID 74 (R): 3.820 ----- ----- ----- ----- 0.040 RESID 75 (G): 3.813 ----- ----- ----- ----- 0.505 DATA CS_STAT_INFO N RMS: 4.569 ppm Count: 69 Average Difference: -1.014 +/- 4.488 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: 0.448 ppm Count: 69 Average Difference: -0.017 +/- 0.451 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.531 0.505 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.414 -3.324 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.051 3.459 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.032 3.290 RESID 26 (V): H 8.123 8.123 7.953 0.170 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.298 0.204 RESID 36 (I): N 120.438 120.438 122.758 -2.320 RESID 36 (I): H 6.186 6.186 7.800 -1.614 RESID 39 (D): N 113.748 113.748 116.065 -2.317 RESID 39 (D): H 8.554 8.554 8.741 -0.187 RESID 40 (Q): N 117.015 117.015 117.270 -0.255 RESID 40 (Q): H 7.841 7.841 7.847 -0.006 RESID 41 (Q): N 118.149 118.149 119.834 -1.685 RESID 41 (Q): H 7.494 7.494 7.506 -0.012 RESID 42 (R): N 123.178 123.178 124.137 -0.959 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.872 0.114 RESID 47 (G): N 123.105 123.105 104.316 18.789 RESID 47 (G): H 8.094 8.094 8.415 -0.321 RESID 48 (C): N 122.066 122.066 119.714 2.352 RESID 48 (C): H 8.001 8.001 7.986 0.015 RESID 49 (Q): N 123.249 123.249 121.804 1.445 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.629 2.225 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 123.446 -2.898 RESID 52 (D): H 8.166 8.166 8.739 -0.573 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.539 5.477 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 121.965 1.379 RESID 71 (L): H 8.116 8.116 8.304 -0.188 RESID 72 (R): N 123.792 123.792 122.239 1.553 RESID 72 (R): H 8.624 8.624 8.739 -0.115 RESID 73 (L): N 124.467 124.467 116.426 8.041 RESID 73 (L): H 8.352 8.352 7.680 0.672 RESID 74 (R): N 122.301 122.301 121.374 0.927 RESID 74 (R): H 8.487 8.487 8.369 0.118 RESID 75 (G): N 111.035 111.035 107.796 3.239 RESID 75 (G): H 8.568 8.568 8.354 0.214 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.505 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.324 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.459 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.290 ----- ----- ----- ----- 0.170 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.204 RESID 36 (I): -2.320 ----- ----- ----- ----- -1.614 RESID 39 (D): -2.317 ----- ----- ----- ----- -0.187 RESID 40 (Q): -0.255 ----- ----- ----- ----- -0.006 RESID 41 (Q): -1.685 ----- ----- ----- ----- -0.012 RESID 42 (R): -0.959 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.114 RESID 47 (G): 18.789 ----- ----- ----- ----- -0.321 RESID 48 (C): 2.352 ----- ----- ----- ----- 0.015 RESID 49 (Q): 1.445 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.225 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -2.898 ----- ----- ----- ----- -0.573 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.477 ----- ----- ----- ----- 0.340 RESID 71 (L): 1.379 ----- ----- ----- ----- -0.188 RESID 72 (R): 1.553 ----- ----- ----- ----- -0.115 RESID 73 (L): 8.041 ----- ----- ----- ----- 0.672 RESID 74 (R): 0.927 ----- ----- ----- ----- 0.118 RESID 75 (G): 3.239 ----- ----- ----- ----- 0.214 DATA CS_STAT_INFO N RMS: 4.477 ppm Count: 69 Average Difference: -1.078 +/- 4.378 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: 0.435 ppm Count: 69 Average Difference: -0.016 +/- 0.438 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.624 12.530 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.416 -3.326 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.047 3.463 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.019 3.303 RESID 26 (V): H 8.123 8.123 7.951 0.172 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 115.515 -1.767 RESID 39 (D): H 8.554 8.554 8.771 -0.217 RESID 40 (Q): N 117.015 117.015 117.266 -0.251 RESID 40 (Q): H 7.841 7.841 7.866 -0.025 RESID 41 (Q): N 118.149 118.149 119.843 -1.694 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.044 -0.866 RESID 42 (R): H 8.514 8.514 8.633 -0.119 RESID 43 (L): N 124.593 124.593 124.736 -0.143 RESID 43 (L): H 8.818 8.818 8.729 0.089 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.214 0.938 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.229 -14.756 RESID 46 (A): H 8.986 8.986 8.874 0.112 RESID 47 (G): N 123.105 123.105 104.211 18.894 RESID 47 (G): H 8.094 8.094 8.456 -0.362 RESID 48 (C): N 122.066 122.066 119.499 2.567 RESID 48 (C): H 8.001 8.001 7.967 0.034 RESID 49 (Q): N 123.249 123.249 123.443 -0.194 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.562 2.292 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 123.399 -2.851 RESID 52 (D): H 8.166 8.166 8.741 -0.575 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.526 5.490 RESID 70 (V): H 9.197 9.197 8.863 0.334 RESID 71 (L): N 123.344 123.344 123.857 -0.513 RESID 71 (L): H 8.116 8.116 8.388 -0.272 RESID 72 (R): N 123.792 123.792 120.993 2.799 RESID 72 (R): H 8.624 8.624 8.485 0.139 RESID 73 (L): N 124.467 124.467 117.702 6.765 RESID 73 (L): H 8.352 8.352 8.458 -0.106 RESID 74 (R): N 122.301 122.301 117.909 4.392 RESID 74 (R): H 8.487 8.487 7.907 0.580 RESID 75 (G): N 111.035 111.035 106.818 4.217 RESID 75 (G): H 8.568 8.568 7.988 0.580 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.530 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.326 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.463 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.303 ----- ----- ----- ----- 0.172 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -1.767 ----- ----- ----- ----- -0.217 RESID 40 (Q): -0.251 ----- ----- ----- ----- -0.025 RESID 41 (Q): -1.694 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.866 ----- ----- ----- ----- -0.119 RESID 43 (L): -0.143 ----- ----- ----- ----- 0.089 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.938 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.756 ----- ----- ----- ----- 0.112 RESID 47 (G): 18.894 ----- ----- ----- ----- -0.362 RESID 48 (C): 2.567 ----- ----- ----- ----- 0.034 RESID 49 (Q): -0.194 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.292 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.062 RESID 52 (D): -2.851 ----- ----- ----- ----- -0.575 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.490 ----- ----- ----- ----- 0.334 RESID 71 (L): -0.513 ----- ----- ----- ----- -0.272 RESID 72 (R): 2.799 ----- ----- ----- ----- 0.139 RESID 73 (L): 6.765 ----- ----- ----- ----- -0.106 RESID 74 (R): 4.392 ----- ----- ----- ----- 0.580 RESID 75 (G): 4.217 ----- ----- ----- ----- 0.580 DATA CS_STAT_INFO N RMS: 4.496 ppm Count: 69 Average Difference: -1.106 +/- 4.390 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: 0.439 ppm Count: 69 Average Difference: -0.018 +/- 0.442 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.725 1.311 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.448 -4.358 RESID 22 (T): H 7.886 7.886 8.313 -0.427 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.002 -0.062 RESID 26 (V): N 122.322 122.322 119.102 3.220 RESID 26 (V): H 8.123 8.123 7.963 0.160 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.619 -2.871 RESID 39 (D): H 8.554 8.554 8.874 -0.320 RESID 40 (Q): N 117.015 117.015 117.379 -0.364 RESID 40 (Q): H 7.841 7.841 7.955 -0.114 RESID 41 (Q): N 118.149 118.149 119.838 -1.689 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.101 -0.923 RESID 42 (R): H 8.514 8.514 8.630 -0.116 RESID 43 (L): N 124.593 124.593 124.730 -0.137 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.216 0.936 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.231 -14.758 RESID 46 (A): H 8.986 8.986 8.874 0.112 RESID 47 (G): N 123.105 123.105 104.231 18.874 RESID 47 (G): H 8.094 8.094 8.475 -0.381 RESID 48 (C): N 122.066 122.066 119.522 2.544 RESID 48 (C): H 8.001 8.001 7.953 0.048 RESID 49 (Q): N 123.249 123.249 123.597 -0.348 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.579 2.275 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.146 -4.598 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.529 5.487 RESID 70 (V): H 9.197 9.197 8.862 0.335 RESID 71 (L): N 123.344 123.344 123.790 -0.446 RESID 71 (L): H 8.116 8.116 8.401 -0.285 RESID 72 (R): N 123.792 123.792 120.931 2.861 RESID 72 (R): H 8.624 8.624 8.569 0.055 RESID 73 (L): N 124.467 124.467 116.308 8.159 RESID 73 (L): H 8.352 8.352 8.538 -0.186 RESID 74 (R): N 122.301 122.301 118.713 3.588 RESID 74 (R): H 8.487 8.487 7.360 1.127 RESID 75 (G): N 111.035 111.035 107.727 3.308 RESID 75 (G): H 8.568 8.568 8.445 0.123 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.311 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.358 ----- ----- ----- ----- -0.427 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.062 RESID 26 (V): 3.220 ----- ----- ----- ----- 0.160 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.871 ----- ----- ----- ----- -0.320 RESID 40 (Q): -0.364 ----- ----- ----- ----- -0.114 RESID 41 (Q): -1.689 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.923 ----- ----- ----- ----- -0.116 RESID 43 (L): -0.137 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.936 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.758 ----- ----- ----- ----- 0.112 RESID 47 (G): 18.874 ----- ----- ----- ----- -0.381 RESID 48 (C): 2.544 ----- ----- ----- ----- 0.048 RESID 49 (Q): -0.348 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.275 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.598 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.487 ----- ----- ----- ----- 0.335 RESID 71 (L): -0.446 ----- ----- ----- ----- -0.285 RESID 72 (R): 2.861 ----- ----- ----- ----- 0.055 RESID 73 (L): 8.159 ----- ----- ----- ----- -0.186 RESID 74 (R): 3.588 ----- ----- ----- ----- 1.127 RESID 75 (G): 3.308 ----- ----- ----- ----- 0.123 DATA CS_STAT_INFO N RMS: 4.550 ppm Count: 69 Average Difference: -1.052 +/- 4.460 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: 0.458 ppm Count: 69 Average Difference: -0.008 +/- 0.462 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.110 -0.516 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.831 1.205 RESID 21 (D): H 8.070 8.070 7.829 0.241 RESID 22 (T): N 109.090 109.090 113.038 -3.948 RESID 22 (T): H 7.886 7.886 8.160 -0.274 RESID 23 (I): N 121.455 121.455 121.980 -0.525 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.964 3.546 RESID 25 (C): H 7.940 7.940 7.975 -0.035 RESID 26 (V): N 122.322 122.322 118.997 3.325 RESID 26 (V): H 8.123 8.123 7.928 0.195 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.350 -2.602 RESID 39 (D): H 8.554 8.554 8.870 -0.316 RESID 40 (Q): N 117.015 117.015 117.514 -0.499 RESID 40 (Q): H 7.841 7.841 7.931 -0.090 RESID 41 (Q): N 118.149 118.149 119.834 -1.685 RESID 41 (Q): H 7.494 7.494 7.506 -0.012 RESID 42 (R): N 123.178 123.178 124.096 -0.918 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.734 -0.141 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.220 0.932 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.234 -14.761 RESID 46 (A): H 8.986 8.986 8.877 0.109 RESID 47 (G): N 123.105 123.105 104.341 18.764 RESID 47 (G): H 8.094 8.094 8.417 -0.323 RESID 48 (C): N 122.066 122.066 119.709 2.357 RESID 48 (C): H 8.001 8.001 7.988 0.013 RESID 49 (Q): N 123.249 123.249 121.839 1.410 RESID 49 (Q): H 8.641 8.641 8.586 0.055 RESID 50 (L): N 125.854 125.854 123.569 2.285 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.148 -4.600 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.545 5.471 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 122.825 0.519 RESID 71 (L): H 8.116 8.116 8.323 -0.207 RESID 72 (R): N 123.792 123.792 123.135 0.657 RESID 72 (R): H 8.624 8.624 8.617 0.007 RESID 73 (L): N 124.467 124.467 122.047 2.420 RESID 73 (L): H 8.352 8.352 8.325 0.027 RESID 74 (R): N 122.301 122.301 123.691 -1.390 RESID 74 (R): H 8.487 8.487 8.403 0.084 RESID 75 (G): N 111.035 111.035 107.686 3.349 RESID 75 (G): H 8.568 8.568 8.219 0.349 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.516 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.205 ----- ----- ----- ----- 0.241 RESID 22 (T): -3.948 ----- ----- ----- ----- -0.274 RESID 23 (I): -0.525 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.546 ----- ----- ----- ----- -0.035 RESID 26 (V): 3.325 ----- ----- ----- ----- 0.195 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.602 ----- ----- ----- ----- -0.316 RESID 40 (Q): -0.499 ----- ----- ----- ----- -0.090 RESID 41 (Q): -1.685 ----- ----- ----- ----- -0.012 RESID 42 (R): -0.918 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.141 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.932 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.761 ----- ----- ----- ----- 0.109 RESID 47 (G): 18.764 ----- ----- ----- ----- -0.323 RESID 48 (C): 2.357 ----- ----- ----- ----- 0.013 RESID 49 (Q): 1.410 ----- ----- ----- ----- 0.055 RESID 50 (L): 2.285 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.600 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.471 ----- ----- ----- ----- 0.338 RESID 71 (L): 0.519 ----- ----- ----- ----- -0.207 RESID 72 (R): 0.657 ----- ----- ----- ----- 0.007 RESID 73 (L): 2.420 ----- ----- ----- ----- 0.027 RESID 74 (R): -1.390 ----- ----- ----- ----- 0.084 RESID 75 (G): 3.349 ----- ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 4.411 ppm Count: 69 Average Difference: -0.910 +/- 4.348 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: 0.436 ppm Count: 69 Average Difference: -0.004 +/- 0.439 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.721 1.315 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.453 -4.363 RESID 22 (T): H 7.886 7.886 8.323 -0.437 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.059 3.451 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.072 3.250 RESID 26 (V): H 8.123 8.123 7.959 0.164 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.053 -2.305 RESID 39 (D): H 8.554 8.554 8.660 -0.106 RESID 40 (Q): N 117.015 117.015 117.260 -0.245 RESID 40 (Q): H 7.841 7.841 7.850 -0.009 RESID 41 (Q): N 118.149 118.149 119.869 -1.720 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.046 -0.868 RESID 42 (R): H 8.514 8.514 8.633 -0.119 RESID 43 (L): N 124.593 124.593 124.735 -0.142 RESID 43 (L): H 8.818 8.818 8.729 0.089 RESID 44 (I): N 122.637 122.637 121.399 1.238 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.218 0.934 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.233 -14.760 RESID 46 (A): H 8.986 8.986 8.877 0.109 RESID 47 (G): N 123.105 123.105 104.236 18.869 RESID 47 (G): H 8.094 8.094 8.461 -0.367 RESID 48 (C): N 122.066 122.066 119.502 2.564 RESID 48 (C): H 8.001 8.001 7.965 0.036 RESID 49 (Q): N 123.249 123.249 123.480 -0.231 RESID 49 (Q): H 8.641 8.641 8.578 0.063 RESID 50 (L): N 125.854 125.854 123.550 2.304 RESID 50 (L): H 8.576 8.576 8.573 0.003 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.329 0.062 RESID 52 (D): N 120.548 120.548 125.150 -4.602 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.525 5.491 RESID 70 (V): H 9.197 9.197 8.861 0.336 RESID 71 (L): N 123.344 123.344 123.915 -0.571 RESID 71 (L): H 8.116 8.116 8.341 -0.225 RESID 72 (R): N 123.792 123.792 120.527 3.265 RESID 72 (R): H 8.624 8.624 8.679 -0.055 RESID 73 (L): N 124.467 124.467 117.311 7.156 RESID 73 (L): H 8.352 8.352 8.537 -0.185 RESID 74 (R): N 122.301 122.301 118.723 3.578 RESID 74 (R): H 8.487 8.487 8.046 0.441 RESID 75 (G): N 111.035 111.035 108.191 2.844 RESID 75 (G): H 8.568 8.568 8.181 0.387 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.315 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.363 ----- ----- ----- ----- -0.437 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.451 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.250 ----- ----- ----- ----- 0.164 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.305 ----- ----- ----- ----- -0.106 RESID 40 (Q): -0.245 ----- ----- ----- ----- -0.009 RESID 41 (Q): -1.720 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.868 ----- ----- ----- ----- -0.119 RESID 43 (L): -0.142 ----- ----- ----- ----- 0.089 RESID 44 (I): 1.238 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.934 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.760 ----- ----- ----- ----- 0.109 RESID 47 (G): 18.869 ----- ----- ----- ----- -0.367 RESID 48 (C): 2.564 ----- ----- ----- ----- 0.036 RESID 49 (Q): -0.231 ----- ----- ----- ----- 0.063 RESID 50 (L): 2.304 ----- ----- ----- ----- 0.003 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.062 RESID 52 (D): -4.602 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.491 ----- ----- ----- ----- 0.336 RESID 71 (L): -0.571 ----- ----- ----- ----- -0.225 RESID 72 (R): 3.265 ----- ----- ----- ----- -0.055 RESID 73 (L): 7.156 ----- ----- ----- ----- -0.185 RESID 74 (R): 3.578 ----- ----- ----- ----- 0.441 RESID 75 (G): 2.844 ----- ----- ----- ----- 0.387 DATA CS_STAT_INFO N RMS: 4.521 ppm Count: 69 Average Difference: -1.048 +/- 4.430 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: 0.441 ppm Count: 69 Average Difference: -0.006 +/- 0.444 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.530 0.506 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.418 -3.328 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.057 3.453 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.050 3.272 RESID 26 (V): H 8.123 8.123 7.956 0.167 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.198 -2.450 RESID 39 (D): H 8.554 8.554 8.635 -0.081 RESID 40 (Q): N 117.015 117.015 117.579 -0.564 RESID 40 (Q): H 7.841 7.841 7.844 -0.003 RESID 41 (Q): N 118.149 118.149 119.865 -1.716 RESID 41 (Q): H 7.494 7.494 7.509 -0.015 RESID 42 (R): N 123.178 123.178 124.127 -0.949 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.217 0.935 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.232 -14.759 RESID 46 (A): H 8.986 8.986 8.875 0.111 RESID 47 (G): N 123.105 123.105 104.215 18.890 RESID 47 (G): H 8.094 8.094 8.451 -0.357 RESID 48 (C): N 122.066 122.066 119.495 2.571 RESID 48 (C): H 8.001 8.001 7.971 0.030 RESID 49 (Q): N 123.249 123.249 123.364 -0.115 RESID 49 (Q): H 8.641 8.641 8.579 0.062 RESID 50 (L): N 125.854 125.854 123.573 2.281 RESID 50 (L): H 8.576 8.576 8.572 0.004 RESID 51 (E): N 123.307 123.307 121.200 2.107 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.148 -4.600 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.541 5.475 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 123.154 0.190 RESID 71 (L): H 8.116 8.116 8.413 -0.297 RESID 72 (R): N 123.792 123.792 122.471 1.321 RESID 72 (R): H 8.624 8.624 8.849 -0.225 RESID 73 (L): N 124.467 124.467 122.780 1.687 RESID 73 (L): H 8.352 8.352 8.665 -0.313 RESID 74 (R): N 122.301 122.301 123.522 -1.221 RESID 74 (R): H 8.487 8.487 8.673 -0.186 RESID 75 (G): N 111.035 111.035 106.834 4.201 RESID 75 (G): H 8.568 8.568 7.827 0.741 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.506 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.328 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.453 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.272 ----- ----- ----- ----- 0.167 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.450 ----- ----- ----- ----- -0.081 RESID 40 (Q): -0.564 ----- ----- ----- ----- -0.003 RESID 41 (Q): -1.716 ----- ----- ----- ----- -0.015 RESID 42 (R): -0.949 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.935 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.759 ----- ----- ----- ----- 0.111 RESID 47 (G): 18.890 ----- ----- ----- ----- -0.357 RESID 48 (C): 2.571 ----- ----- ----- ----- 0.030 RESID 49 (Q): -0.115 ----- ----- ----- ----- 0.062 RESID 50 (L): 2.281 ----- ----- ----- ----- 0.004 RESID 51 (E): 2.107 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.600 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.475 ----- ----- ----- ----- 0.339 RESID 71 (L): 0.190 ----- ----- ----- ----- -0.297 RESID 72 (R): 1.321 ----- ----- ----- ----- -0.225 RESID 73 (L): 1.687 ----- ----- ----- ----- -0.313 RESID 74 (R): -1.221 ----- ----- ----- ----- -0.186 RESID 75 (G): 4.201 ----- ----- ----- ----- 0.741 DATA CS_STAT_INFO N RMS: 4.412 ppm Count: 69 Average Difference: -0.899 +/- 4.352 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: 0.444 ppm Count: 69 Average Difference: 0.000 +/- 0.447 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.753 1.283 RESID 21 (D): H 8.070 8.070 7.837 0.233 RESID 22 (T): N 109.090 109.090 113.402 -4.312 RESID 22 (T): H 7.886 7.886 8.323 -0.437 RESID 23 (I): N 121.455 121.455 121.982 -0.527 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.956 3.554 RESID 25 (C): H 7.940 7.940 7.982 -0.042 RESID 26 (V): N 122.322 122.322 119.356 2.966 RESID 26 (V): H 8.123 8.123 7.984 0.139 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.800 -1.614 RESID 39 (D): N 113.748 113.748 116.409 -2.661 RESID 39 (D): H 8.554 8.554 8.805 -0.251 RESID 40 (Q): N 117.015 117.015 117.342 -0.327 RESID 40 (Q): H 7.841 7.841 7.891 -0.050 RESID 41 (Q): N 118.149 118.149 119.859 -1.710 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.143 -0.965 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.220 0.932 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.234 -14.761 RESID 46 (A): H 8.986 8.986 8.876 0.110 RESID 47 (G): N 123.105 123.105 104.233 18.872 RESID 47 (G): H 8.094 8.094 8.463 -0.369 RESID 48 (C): N 122.066 122.066 119.506 2.560 RESID 48 (C): H 8.001 8.001 7.963 0.038 RESID 49 (Q): N 123.249 123.249 123.515 -0.266 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.581 2.273 RESID 50 (L): H 8.576 8.576 8.571 0.005 RESID 51 (E): N 123.307 123.307 121.199 2.108 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.146 -4.598 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.538 5.478 RESID 70 (V): H 9.197 9.197 8.858 0.339 RESID 71 (L): N 123.344 123.344 121.926 1.418 RESID 71 (L): H 8.116 8.116 8.311 -0.195 RESID 72 (R): N 123.792 123.792 122.381 1.411 RESID 72 (R): H 8.624 8.624 8.797 -0.173 RESID 73 (L): N 124.467 124.467 114.863 9.604 RESID 73 (L): H 8.352 8.352 8.159 0.193 RESID 74 (R): N 122.301 122.301 118.757 3.544 RESID 74 (R): H 8.487 8.487 8.117 0.370 RESID 75 (G): N 111.035 111.035 106.821 4.214 RESID 75 (G): H 8.568 8.568 8.137 0.431 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.283 ----- ----- ----- ----- 0.233 RESID 22 (T): -4.312 ----- ----- ----- ----- -0.437 RESID 23 (I): -0.527 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.554 ----- ----- ----- ----- -0.042 RESID 26 (V): 2.966 ----- ----- ----- ----- 0.139 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.614 RESID 39 (D): -2.661 ----- ----- ----- ----- -0.251 RESID 40 (Q): -0.327 ----- ----- ----- ----- -0.050 RESID 41 (Q): -1.710 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.965 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.932 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.761 ----- ----- ----- ----- 0.110 RESID 47 (G): 18.872 ----- ----- ----- ----- -0.369 RESID 48 (C): 2.560 ----- ----- ----- ----- 0.038 RESID 49 (Q): -0.266 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.273 ----- ----- ----- ----- 0.005 RESID 51 (E): 2.108 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.598 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.478 ----- ----- ----- ----- 0.339 RESID 71 (L): 1.418 ----- ----- ----- ----- -0.195 RESID 72 (R): 1.411 ----- ----- ----- ----- -0.173 RESID 73 (L): 9.604 ----- ----- ----- ----- 0.193 RESID 74 (R): 3.544 ----- ----- ----- ----- 0.370 RESID 75 (G): 4.214 ----- ----- ----- ----- 0.431 DATA CS_STAT_INFO N RMS: 4.591 ppm Count: 69 Average Difference: -1.093 +/- 4.491 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: 0.442 ppm Count: 69 Average Difference: -0.007 +/- 0.445 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.562 -2.833 RESID 17 (V): H 8.944 8.944 8.823 0.121 RESID 18 (E): N 119.594 119.594 120.392 -0.798 RESID 18 (E): H 8.700 8.700 8.245 0.455 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.527 0.509 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.425 -3.335 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.978 -0.523 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.058 3.452 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.058 3.264 RESID 26 (V): H 8.123 8.123 7.957 0.166 RESID 27 (K): N 119.098 119.098 117.797 1.301 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.657 1.909 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.643 1.745 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.100 2.372 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.232 -2.484 RESID 39 (D): H 8.554 8.554 8.760 -0.206 RESID 40 (Q): N 117.015 117.015 117.272 -0.257 RESID 40 (Q): H 7.841 7.841 7.861 -0.020 RESID 41 (Q): N 118.149 118.149 119.813 -1.664 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.151 -0.973 RESID 42 (R): H 8.514 8.514 8.628 -0.114 RESID 43 (L): N 124.593 124.593 124.721 -0.128 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.202 0.950 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.215 -14.742 RESID 46 (A): H 8.986 8.986 8.864 0.122 RESID 47 (G): N 123.105 123.105 104.361 18.744 RESID 47 (G): H 8.094 8.094 8.426 -0.332 RESID 48 (C): N 122.066 122.066 119.686 2.380 RESID 48 (C): H 8.001 8.001 7.966 0.035 RESID 49 (Q): N 123.249 123.249 121.451 1.798 RESID 49 (Q): H 8.641 8.641 8.595 0.046 RESID 50 (L): N 125.854 125.854 123.647 2.207 RESID 50 (L): H 8.576 8.576 8.567 0.009 RESID 51 (E): N 123.307 123.307 121.191 2.116 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 125.140 -4.592 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.533 5.483 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.158 0.186 RESID 71 (L): H 8.116 8.116 8.412 -0.296 RESID 72 (R): N 123.792 123.792 121.974 1.818 RESID 72 (R): H 8.624 8.624 8.675 -0.051 RESID 73 (L): N 124.467 124.467 117.333 7.134 RESID 73 (L): H 8.352 8.352 8.473 -0.121 RESID 74 (R): N 122.301 122.301 118.988 3.313 RESID 74 (R): H 8.487 8.487 8.242 0.245 RESID 75 (G): N 111.035 111.035 110.112 0.923 RESID 75 (G): H 8.568 8.568 8.573 -0.005 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.833 ----- ----- ----- ----- 0.121 RESID 18 (E): -0.798 ----- ----- ----- ----- 0.455 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.509 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.335 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.523 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.452 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.264 ----- ----- ----- ----- 0.166 RESID 27 (K): 1.301 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.909 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.745 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.372 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.484 ----- ----- ----- ----- -0.206 RESID 40 (Q): -0.257 ----- ----- ----- ----- -0.020 RESID 41 (Q): -1.664 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.973 ----- ----- ----- ----- -0.114 RESID 43 (L): -0.128 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.950 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.742 ----- ----- ----- ----- 0.122 RESID 47 (G): 18.744 ----- ----- ----- ----- -0.332 RESID 48 (C): 2.380 ----- ----- ----- ----- 0.035 RESID 49 (Q): 1.798 ----- ----- ----- ----- 0.046 RESID 50 (L): 2.207 ----- ----- ----- ----- 0.009 RESID 51 (E): 2.116 ----- ----- ----- ----- 0.059 RESID 52 (D): -4.592 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.483 ----- ----- ----- ----- 0.340 RESID 71 (L): 0.186 ----- ----- ----- ----- -0.296 RESID 72 (R): 1.818 ----- ----- ----- ----- -0.051 RESID 73 (L): 7.134 ----- ----- ----- ----- -0.121 RESID 74 (R): 3.313 ----- ----- ----- ----- 0.245 RESID 75 (G): 0.923 ----- ----- ----- ----- -0.005 DATA CS_STAT_INFO N RMS: 4.478 ppm Count: 69 Average Difference: -1.021 +/- 4.392 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: 0.434 ppm Count: 69 Average Difference: -0.004 +/- 0.437 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.498 -2.769 RESID 17 (V): H 8.944 8.944 8.815 0.129 RESID 18 (E): N 119.594 119.594 120.542 -0.948 RESID 18 (E): H 8.700 8.700 8.215 0.485 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.529 0.507 RESID 21 (D): H 8.070 8.070 7.914 0.156 RESID 22 (T): N 109.090 109.090 112.419 -3.329 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.979 -0.524 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.030 3.480 RESID 25 (C): H 7.940 7.940 8.001 -0.061 RESID 26 (V): N 122.322 122.322 118.991 3.331 RESID 26 (V): H 8.123 8.123 7.945 0.178 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.643 1.745 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 118.857 -4.362 RESID 34 (E): H 8.740 8.740 8.181 0.559 RESID 35 (G): N 108.947 108.947 107.963 0.984 RESID 35 (G): H 8.502 8.502 7.890 0.612 RESID 36 (I): N 120.438 120.438 120.442 -0.004 RESID 36 (I): H 6.186 6.186 7.671 -1.485 RESID 39 (D): N 113.748 113.748 116.897 -3.149 RESID 39 (D): H 8.554 8.554 8.478 0.076 RESID 40 (Q): N 117.015 117.015 117.210 -0.195 RESID 40 (Q): H 7.841 7.841 7.825 0.016 RESID 41 (Q): N 118.149 118.149 119.847 -1.698 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.116 -0.938 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.727 -0.134 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.400 1.237 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.205 0.947 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.219 -14.746 RESID 46 (A): H 8.986 8.986 8.867 0.119 RESID 47 (G): N 123.105 123.105 104.158 18.947 RESID 47 (G): H 8.094 8.094 8.454 -0.360 RESID 48 (C): N 122.066 122.066 119.502 2.564 RESID 48 (C): H 8.001 8.001 7.965 0.036 RESID 49 (Q): N 123.249 123.249 123.461 -0.212 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.601 2.253 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.197 2.110 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 125.145 -4.597 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.818 -1.925 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.442 -0.428 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.530 5.486 RESID 70 (V): H 9.197 9.197 8.859 0.338 RESID 71 (L): N 123.344 123.344 123.358 -0.014 RESID 71 (L): H 8.116 8.116 8.344 -0.228 RESID 72 (R): N 123.792 123.792 119.860 3.932 RESID 72 (R): H 8.624 8.624 8.637 -0.013 RESID 73 (L): N 124.467 124.467 118.908 5.559 RESID 73 (L): H 8.352 8.352 8.355 -0.003 RESID 74 (R): N 122.301 122.301 119.434 2.867 RESID 74 (R): H 8.487 8.487 8.376 0.111 RESID 75 (G): N 111.035 111.035 104.812 6.223 RESID 75 (G): H 8.568 8.568 8.652 -0.084 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.769 ----- ----- ----- ----- 0.129 RESID 18 (E): -0.948 ----- ----- ----- ----- 0.485 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.507 ----- ----- ----- ----- 0.156 RESID 22 (T): -3.329 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.524 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.480 ----- ----- ----- ----- -0.061 RESID 26 (V): 3.331 ----- ----- ----- ----- 0.178 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.745 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -4.362 ----- ----- ----- ----- 0.559 RESID 35 (G): 0.984 ----- ----- ----- ----- 0.612 RESID 36 (I): -0.004 ----- ----- ----- ----- -1.485 RESID 39 (D): -3.149 ----- ----- ----- ----- 0.076 RESID 40 (Q): -0.195 ----- ----- ----- ----- 0.016 RESID 41 (Q): -1.698 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.938 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.134 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.237 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.947 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.746 ----- ----- ----- ----- 0.119 RESID 47 (G): 18.947 ----- ----- ----- ----- -0.360 RESID 48 (C): 2.564 ----- ----- ----- ----- 0.036 RESID 49 (Q): -0.212 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.253 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.110 ----- ----- ----- ----- 0.060 RESID 52 (D): -4.597 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.925 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.428 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.486 ----- ----- ----- ----- 0.338 RESID 71 (L): -0.014 ----- ----- ----- ----- -0.228 RESID 72 (R): 3.932 ----- ----- ----- ----- -0.013 RESID 73 (L): 5.559 ----- ----- ----- ----- -0.003 RESID 74 (R): 2.867 ----- ----- ----- ----- 0.111 RESID 75 (G): 6.223 ----- ----- ----- ----- -0.084 DATA CS_STAT_INFO N RMS: 4.542 ppm Count: 69 Average Difference: -1.059 +/- 4.449 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: 0.435 ppm Count: 69 Average Difference: -0.019 +/- 0.437 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 123.531 0.505 RESID 21 (D): H 8.070 8.070 7.915 0.155 RESID 22 (T): N 109.090 109.090 112.412 -3.322 RESID 22 (T): H 7.886 7.886 8.066 -0.180 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.060 3.450 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.076 3.246 RESID 26 (V): H 8.123 8.123 7.959 0.164 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.143 -2.395 RESID 39 (D): H 8.554 8.554 8.691 -0.137 RESID 40 (Q): N 117.015 117.015 117.360 -0.345 RESID 40 (Q): H 7.841 7.841 7.834 0.007 RESID 41 (Q): N 118.149 118.149 119.880 -1.731 RESID 41 (Q): H 7.494 7.494 7.510 -0.016 RESID 42 (R): N 123.178 123.178 124.115 -0.937 RESID 42 (R): H 8.514 8.514 8.629 -0.115 RESID 43 (L): N 124.593 124.593 124.728 -0.135 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.215 0.937 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.229 -14.756 RESID 46 (A): H 8.986 8.986 8.871 0.115 RESID 47 (G): N 123.105 123.105 104.302 18.803 RESID 47 (G): H 8.094 8.094 8.414 -0.320 RESID 48 (C): N 122.066 122.066 119.710 2.356 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.837 1.412 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.630 2.224 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.193 2.114 RESID 51 (E): H 8.391 8.391 8.331 0.060 RESID 52 (D): N 120.548 120.548 125.141 -4.593 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.883 -2.868 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.535 5.481 RESID 70 (V): H 9.197 9.197 8.857 0.340 RESID 71 (L): N 123.344 123.344 123.412 -0.068 RESID 71 (L): H 8.116 8.116 8.406 -0.290 RESID 72 (R): N 123.792 123.792 121.081 2.711 RESID 72 (R): H 8.624 8.624 8.884 -0.260 RESID 73 (L): N 124.467 124.467 117.098 7.369 RESID 73 (L): H 8.352 8.352 8.354 -0.002 RESID 74 (R): N 122.301 122.301 117.655 4.646 RESID 74 (R): H 8.487 8.487 8.750 -0.263 RESID 75 (G): N 111.035 111.035 107.195 3.840 RESID 75 (G): H 8.568 8.568 8.825 -0.257 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 0.505 ----- ----- ----- ----- 0.155 RESID 22 (T): -3.322 ----- ----- ----- ----- -0.180 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.450 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.246 ----- ----- ----- ----- 0.164 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.395 ----- ----- ----- ----- -0.137 RESID 40 (Q): -0.345 ----- ----- ----- ----- 0.007 RESID 41 (Q): -1.731 ----- ----- ----- ----- -0.016 RESID 42 (R): -0.937 ----- ----- ----- ----- -0.115 RESID 43 (L): -0.135 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.937 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.756 ----- ----- ----- ----- 0.115 RESID 47 (G): 18.803 ----- ----- ----- ----- -0.320 RESID 48 (C): 2.356 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.412 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.224 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.114 ----- ----- ----- ----- 0.060 RESID 52 (D): -4.593 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.868 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.481 ----- ----- ----- ----- 0.340 RESID 71 (L): -0.068 ----- ----- ----- ----- -0.290 RESID 72 (R): 2.711 ----- ----- ----- ----- -0.260 RESID 73 (L): 7.369 ----- ----- ----- ----- -0.002 RESID 74 (R): 4.646 ----- ----- ----- ----- -0.263 RESID 75 (G): 3.840 ----- ----- ----- ----- -0.257 DATA CS_STAT_INFO N RMS: 4.527 ppm Count: 69 Average Difference: -1.098 +/- 4.424 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: 0.435 ppm Count: 69 Average Difference: 0.012 +/- 0.438 ppm ############################################################################ For conformer 68: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.723 1.313 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.456 -4.366 RESID 22 (T): H 7.886 7.886 8.316 -0.430 RESID 23 (I): N 121.455 121.455 121.983 -0.528 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.928 3.582 RESID 25 (C): H 7.940 7.940 7.979 -0.039 RESID 26 (V): N 122.322 122.322 119.399 2.923 RESID 26 (V): H 8.123 8.123 7.987 0.136 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.210 -2.462 RESID 39 (D): H 8.554 8.554 8.598 -0.044 RESID 40 (Q): N 117.015 117.015 117.611 -0.596 RESID 40 (Q): H 7.841 7.841 7.826 0.015 RESID 41 (Q): N 118.149 118.149 119.831 -1.682 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.092 -0.914 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.726 -0.133 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.402 1.235 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.212 0.940 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.225 -14.752 RESID 46 (A): H 8.986 8.986 8.869 0.117 RESID 47 (G): N 123.105 123.105 104.280 18.825 RESID 47 (G): H 8.094 8.094 8.413 -0.319 RESID 48 (C): N 122.066 122.066 119.708 2.358 RESID 48 (C): H 8.001 8.001 7.987 0.014 RESID 49 (Q): N 123.249 123.249 121.855 1.394 RESID 49 (Q): H 8.641 8.641 8.589 0.052 RESID 50 (L): N 125.854 125.854 123.644 2.210 RESID 50 (L): H 8.576 8.576 8.568 0.008 RESID 51 (E): N 123.307 123.307 121.190 2.117 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 123.297 -2.749 RESID 52 (D): H 8.166 8.166 8.736 -0.570 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.441 -0.427 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.522 5.494 RESID 70 (V): H 9.197 9.197 8.855 0.342 RESID 71 (L): N 123.344 123.344 123.513 -0.169 RESID 71 (L): H 8.116 8.116 8.415 -0.299 RESID 72 (R): N 123.792 123.792 120.308 3.484 RESID 72 (R): H 8.624 8.624 8.669 -0.045 RESID 73 (L): N 124.467 124.467 119.377 5.090 RESID 73 (L): H 8.352 8.352 8.496 -0.144 RESID 74 (R): N 122.301 122.301 119.561 2.740 RESID 74 (R): H 8.487 8.487 7.717 0.770 RESID 75 (G): N 111.035 111.035 107.841 3.194 RESID 75 (G): H 8.568 8.568 8.450 0.118 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.313 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.366 ----- ----- ----- ----- -0.430 RESID 23 (I): -0.528 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.582 ----- ----- ----- ----- -0.039 RESID 26 (V): 2.923 ----- ----- ----- ----- 0.136 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.462 ----- ----- ----- ----- -0.044 RESID 40 (Q): -0.596 ----- ----- ----- ----- 0.015 RESID 41 (Q): -1.682 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.914 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.133 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.235 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.940 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.752 ----- ----- ----- ----- 0.117 RESID 47 (G): 18.825 ----- ----- ----- ----- -0.319 RESID 48 (C): 2.358 ----- ----- ----- ----- 0.014 RESID 49 (Q): 1.394 ----- ----- ----- ----- 0.052 RESID 50 (L): 2.210 ----- ----- ----- ----- 0.008 RESID 51 (E): 2.117 ----- ----- ----- ----- 0.059 RESID 52 (D): -2.749 ----- ----- ----- ----- -0.570 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.427 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.494 ----- ----- ----- ----- 0.342 RESID 71 (L): -0.169 ----- ----- ----- ----- -0.299 RESID 72 (R): 3.484 ----- ----- ----- ----- -0.045 RESID 73 (L): 5.090 ----- ----- ----- ----- -0.144 RESID 74 (R): 2.740 ----- ----- ----- ----- 0.770 RESID 75 (G): 3.194 ----- ----- ----- ----- 0.118 DATA CS_STAT_INFO N RMS: 4.453 ppm Count: 69 Average Difference: -1.055 +/- 4.358 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: 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: 0.440 ppm Count: 69 Average Difference: -0.012 +/- 0.443 ppm ############################################################################ For conformer 69: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.110 -0.516 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.623 12.531 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.769 1.267 RESID 21 (D): H 8.070 8.070 7.838 0.232 RESID 22 (T): N 109.090 109.090 113.372 -4.282 RESID 22 (T): H 7.886 7.886 8.318 -0.432 RESID 23 (I): N 121.455 121.455 121.981 -0.526 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 117.966 3.544 RESID 25 (C): H 7.940 7.940 7.976 -0.036 RESID 26 (V): N 122.322 122.322 118.991 3.331 RESID 26 (V): H 8.123 8.123 7.928 0.195 RESID 27 (K): N 119.098 119.098 117.798 1.300 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.658 1.908 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.644 1.744 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.101 2.371 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.848 2.099 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 116.028 -2.280 RESID 39 (D): H 8.554 8.554 8.830 -0.276 RESID 40 (Q): N 117.015 117.015 117.414 -0.399 RESID 40 (Q): H 7.841 7.841 7.899 -0.058 RESID 41 (Q): N 118.149 118.149 119.851 -1.702 RESID 41 (Q): H 7.494 7.494 7.507 -0.013 RESID 42 (R): N 123.178 123.178 124.152 -0.974 RESID 42 (R): H 8.514 8.514 8.627 -0.113 RESID 43 (L): N 124.593 124.593 124.724 -0.131 RESID 43 (L): H 8.818 8.818 8.727 0.091 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.800 0.355 RESID 45 (F): N 125.152 125.152 124.184 0.968 RESID 45 (F): H 8.865 8.865 8.592 0.273 RESID 46 (A): N 112.473 112.473 127.195 -14.722 RESID 46 (A): H 8.986 8.986 8.855 0.131 RESID 47 (G): N 123.105 123.105 104.177 18.928 RESID 47 (G): H 8.094 8.094 8.408 -0.314 RESID 48 (C): N 122.066 122.066 119.710 2.356 RESID 48 (C): H 8.001 8.001 7.985 0.016 RESID 49 (Q): N 123.249 123.249 121.838 1.411 RESID 49 (Q): H 8.641 8.641 8.590 0.051 RESID 50 (L): N 125.854 125.854 123.651 2.203 RESID 50 (L): H 8.576 8.576 8.567 0.009 RESID 51 (E): N 123.307 123.307 121.190 2.117 RESID 51 (E): H 8.391 8.391 8.332 0.059 RESID 52 (D): N 120.548 120.548 123.282 -2.734 RESID 52 (D): H 8.166 8.166 8.723 -0.557 RESID 54 (R): N 119.451 119.451 121.213 -1.762 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.444 -0.430 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.558 5.458 RESID 70 (V): H 9.197 9.197 8.863 0.334 RESID 71 (L): N 123.344 123.344 122.534 0.810 RESID 71 (L): H 8.116 8.116 8.208 -0.092 RESID 72 (R): N 123.792 123.792 122.385 1.407 RESID 72 (R): H 8.624 8.624 8.825 -0.201 RESID 73 (L): N 124.467 124.467 118.459 6.008 RESID 73 (L): H 8.352 8.352 8.360 -0.008 RESID 74 (R): N 122.301 122.301 122.488 -0.187 RESID 74 (R): H 8.487 8.487 8.029 0.458 RESID 75 (G): N 111.035 111.035 109.354 1.681 RESID 75 (G): H 8.568 8.568 8.664 -0.096 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.516 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.531 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.267 ----- ----- ----- ----- 0.232 RESID 22 (T): -4.282 ----- ----- ----- ----- -0.432 RESID 23 (I): -0.526 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.544 ----- ----- ----- ----- -0.036 RESID 26 (V): 3.331 ----- ----- ----- ----- 0.195 RESID 27 (K): 1.300 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.908 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.744 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.371 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.099 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -2.280 ----- ----- ----- ----- -0.276 RESID 40 (Q): -0.399 ----- ----- ----- ----- -0.058 RESID 41 (Q): -1.702 ----- ----- ----- ----- -0.013 RESID 42 (R): -0.974 ----- ----- ----- ----- -0.113 RESID 43 (L): -0.131 ----- ----- ----- ----- 0.091 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.355 RESID 45 (F): 0.968 ----- ----- ----- ----- 0.273 RESID 46 (A): -14.722 ----- ----- ----- ----- 0.131 RESID 47 (G): 18.928 ----- ----- ----- ----- -0.314 RESID 48 (C): 2.356 ----- ----- ----- ----- 0.016 RESID 49 (Q): 1.411 ----- ----- ----- ----- 0.051 RESID 50 (L): 2.203 ----- ----- ----- ----- 0.009 RESID 51 (E): 2.117 ----- ----- ----- ----- 0.059 RESID 52 (D): -2.734 ----- ----- ----- ----- -0.557 RESID 54 (R): -1.762 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.430 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.458 ----- ----- ----- ----- 0.334 RESID 71 (L): 0.810 ----- ----- ----- ----- -0.092 RESID 72 (R): 1.407 ----- ----- ----- ----- -0.201 RESID 73 (L): 6.008 ----- ----- ----- ----- -0.008 RESID 74 (R): -0.187 ----- ----- ----- ----- 0.458 RESID 75 (G): 1.681 ----- ----- ----- ----- -0.096 DATA CS_STAT_INFO N RMS: 4.435 ppm Count: 69 Average Difference: -1.001 +/- 4.352 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: 0.433 ppm Count: 69 Average Difference: -0.003 +/- 0.437 ppm ############################################################################ For conformer 70: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.090 123.090 121.686 1.404 RESID 2 (Q): H 8.875 8.875 8.432 0.443 RESID 3 (I): N 115.317 115.317 120.082 -4.765 RESID 3 (I): H 8.336 8.336 8.259 0.077 RESID 4 (F): N 118.705 118.705 119.570 -0.865 RESID 4 (F): H 8.622 8.622 8.721 -0.099 RESID 5 (V): N 121.503 121.503 121.009 0.494 RESID 5 (V): H 9.319 9.319 9.004 0.315 RESID 6 (K): N 128.142 128.142 127.527 0.615 RESID 6 (K): H 9.000 9.000 8.885 0.115 RESID 7 (T): N 115.457 115.457 117.448 -1.991 RESID 7 (T): H 8.744 8.744 8.447 0.297 RESID 8 (L): N 121.449 121.449 118.604 2.845 RESID 8 (L): H 9.117 9.117 9.029 0.088 RESID 9 (T): N 126.497 126.497 111.333 15.164 RESID 9 (T): H 7.656 7.656 7.817 -0.161 RESID 10 (G): N 109.346 109.346 109.483 -0.137 RESID 10 (G): H 7.849 7.849 7.961 -0.112 RESID 11 (K): N 122.051 122.051 119.779 2.272 RESID 11 (K): H 7.297 7.297 7.936 -0.639 RESID 12 (T): N 120.723 120.723 115.574 5.149 RESID 12 (T): H 8.629 8.629 8.333 0.296 RESID 13 (I): N 127.909 127.909 123.359 4.550 RESID 13 (I): H 9.583 9.583 8.962 0.621 RESID 14 (T): N 121.861 121.861 119.982 1.879 RESID 14 (T): H 8.728 8.728 8.348 0.380 RESID 15 (L): N 125.293 125.293 123.950 1.343 RESID 15 (L): H 8.739 8.739 8.494 0.245 RESID 16 (E): N 122.763 122.763 121.274 1.489 RESID 16 (E): H 8.139 8.139 8.430 -0.291 RESID 17 (V): N 117.729 117.729 120.236 -2.507 RESID 17 (V): H 8.944 8.944 8.549 0.395 RESID 18 (E): N 119.594 119.594 120.111 -0.517 RESID 18 (E): H 8.700 8.700 8.858 -0.158 RESID 20 (S): N 124.154 124.154 111.622 12.532 RESID 20 (S): H 7.050 7.050 8.339 -1.289 RESID 21 (D): N 124.036 124.036 122.723 1.313 RESID 21 (D): H 8.070 8.070 7.836 0.234 RESID 22 (T): N 109.090 109.090 113.451 -4.361 RESID 22 (T): H 7.886 7.886 8.327 -0.441 RESID 23 (I): N 121.455 121.455 121.984 -0.529 RESID 23 (I): H 8.536 8.536 8.650 -0.114 RESID 25 (C): N 121.510 121.510 118.057 3.453 RESID 25 (C): H 7.940 7.940 8.003 -0.063 RESID 26 (V): N 122.322 122.322 119.054 3.268 RESID 26 (V): H 8.123 8.123 7.956 0.167 RESID 27 (K): N 119.098 119.098 117.799 1.299 RESID 27 (K): H 8.571 8.571 8.194 0.377 RESID 28 (A): N 123.566 123.566 121.659 1.907 RESID 28 (A): H 7.998 7.998 7.795 0.203 RESID 29 (K): N 120.388 120.388 118.645 1.743 RESID 29 (K): H 7.892 7.892 7.800 0.092 RESID 30 (I): N 121.472 121.472 119.102 2.370 RESID 30 (I): H 8.303 8.303 7.996 0.307 RESID 31 (Q): N 123.713 123.713 118.191 5.522 RESID 31 (Q): H 8.569 8.569 8.352 0.217 RESID 32 (D): N 119.932 119.932 120.931 -0.999 RESID 32 (D): H 8.039 8.039 8.577 -0.538 RESID 33 (K): N 115.669 115.669 118.458 -2.789 RESID 33 (K): H 7.473 7.473 8.099 -0.626 RESID 34 (E): N 114.495 114.495 117.281 -2.786 RESID 34 (E): H 8.740 8.740 8.357 0.383 RESID 35 (G): N 108.947 108.947 106.847 2.100 RESID 35 (G): H 8.502 8.502 8.299 0.203 RESID 36 (I): N 120.438 120.438 122.759 -2.321 RESID 36 (I): H 6.186 6.186 7.801 -1.615 RESID 39 (D): N 113.748 113.748 117.742 -3.994 RESID 39 (D): H 8.554 8.554 8.824 -0.270 RESID 40 (Q): N 117.015 117.015 117.901 -0.886 RESID 40 (Q): H 7.841 7.841 8.151 -0.310 RESID 41 (Q): N 118.149 118.149 119.848 -1.699 RESID 41 (Q): H 7.494 7.494 7.508 -0.014 RESID 42 (R): N 123.178 123.178 124.080 -0.902 RESID 42 (R): H 8.514 8.514 8.631 -0.117 RESID 43 (L): N 124.593 124.593 124.735 -0.142 RESID 43 (L): H 8.818 8.818 8.728 0.090 RESID 44 (I): N 122.637 122.637 121.401 1.236 RESID 44 (I): H 9.155 9.155 8.801 0.354 RESID 45 (F): N 125.152 125.152 124.210 0.942 RESID 45 (F): H 8.865 8.865 8.593 0.272 RESID 46 (A): N 112.473 112.473 127.225 -14.752 RESID 46 (A): H 8.986 8.986 8.870 0.116 RESID 47 (G): N 123.105 123.105 104.180 18.925 RESID 47 (G): H 8.094 8.094 8.457 -0.363 RESID 48 (C): N 122.066 122.066 119.503 2.563 RESID 48 (C): H 8.001 8.001 7.964 0.037 RESID 49 (Q): N 123.249 123.249 123.478 -0.229 RESID 49 (Q): H 8.641 8.641 8.580 0.061 RESID 50 (L): N 125.854 125.854 123.600 2.254 RESID 50 (L): H 8.576 8.576 8.570 0.006 RESID 51 (E): N 123.307 123.307 121.196 2.111 RESID 51 (E): H 8.391 8.391 8.330 0.061 RESID 52 (D): N 120.548 120.548 125.144 -4.596 RESID 52 (D): H 8.166 8.166 8.967 -0.801 RESID 54 (R): N 119.451 119.451 121.212 -1.761 RESID 54 (R): H 7.484 7.484 7.678 -0.194 RESID 55 (T): N 109.015 109.015 111.882 -2.867 RESID 55 (T): H 8.854 8.854 7.765 1.089 RESID 56 (L): N 118.234 118.234 120.013 -1.779 RESID 56 (L): H 8.180 8.180 8.337 -0.157 RESID 57 (S): N 113.618 113.618 112.771 0.847 RESID 57 (S): H 8.485 8.485 8.604 -0.119 RESID 58 (D): N 124.626 124.626 123.187 1.439 RESID 58 (D): H 7.948 7.948 7.985 -0.037 RESID 59 (Y): N 115.893 115.893 117.819 -1.926 RESID 59 (Y): H 7.285 7.285 7.626 -0.341 RESID 60 (N): N 116.048 116.048 115.853 0.195 RESID 60 (N): H 8.169 8.169 7.853 0.316 RESID 61 (I): N 119.076 119.076 117.092 1.984 RESID 61 (I): H 7.260 7.260 7.745 -0.485 RESID 62 (Q): N 125.061 125.061 126.595 -1.534 RESID 62 (Q): H 7.653 7.653 8.718 -1.065 RESID 63 (K): N 120.622 120.622 119.961 0.661 RESID 63 (K): H 8.479 8.479 8.245 0.234 RESID 64 (E): N 115.279 115.279 119.047 -3.768 RESID 64 (E): H 9.316 9.316 8.878 0.438 RESID 65 (S): N 115.102 115.102 114.669 0.433 RESID 65 (S): H 7.742 7.742 8.117 -0.375 RESID 66 (T): N 117.565 117.565 115.296 2.269 RESID 66 (T): H 8.699 8.699 8.151 0.548 RESID 67 (L): N 127.940 127.940 123.490 4.450 RESID 67 (L): H 9.427 9.427 8.744 0.683 RESID 68 (H): N 119.784 119.784 118.742 1.042 RESID 68 (H): H 9.241 9.241 8.763 0.478 RESID 69 (L): N 124.014 124.014 124.443 -0.429 RESID 69 (L): H 8.322 8.322 8.517 -0.195 RESID 70 (V): N 127.016 127.016 121.541 5.475 RESID 70 (V): H 9.197 9.197 8.862 0.335 RESID 71 (L): N 123.344 123.344 123.931 -0.587 RESID 71 (L): H 8.116 8.116 8.389 -0.273 RESID 72 (R): N 123.792 123.792 120.903 2.889 RESID 72 (R): H 8.624 8.624 8.581 0.043 RESID 73 (L): N 124.467 124.467 116.978 7.489 RESID 73 (L): H 8.352 8.352 8.581 -0.229 RESID 74 (R): N 122.301 122.301 117.007 5.294 RESID 74 (R): H 8.487 8.487 7.775 0.712 RESID 75 (G): N 111.035 111.035 109.837 1.198 RESID 75 (G): H 8.568 8.568 7.982 0.586 N HA C CA CB H RESID 3 (I): -4.765 ----- ----- ----- ----- 0.077 RESID 4 (F): -0.865 ----- ----- ----- ----- -0.099 RESID 5 (V): 0.494 ----- ----- ----- ----- 0.315 RESID 6 (K): 0.615 ----- ----- ----- ----- 0.115 RESID 7 (T): -1.991 ----- ----- ----- ----- 0.297 RESID 8 (L): 2.845 ----- ----- ----- ----- 0.088 RESID 9 (T): 15.164 ----- ----- ----- ----- -0.161 RESID 10 (G): -0.137 ----- ----- ----- ----- -0.112 RESID 11 (K): 2.272 ----- ----- ----- ----- -0.639 RESID 12 (T): 5.149 ----- ----- ----- ----- 0.296 RESID 13 (I): 4.550 ----- ----- ----- ----- 0.621 RESID 14 (T): 1.879 ----- ----- ----- ----- 0.380 RESID 15 (L): 1.343 ----- ----- ----- ----- 0.245 RESID 16 (E): 1.489 ----- ----- ----- ----- -0.291 RESID 17 (V): -2.507 ----- ----- ----- ----- 0.395 RESID 18 (E): -0.517 ----- ----- ----- ----- -0.158 RESID 20 (S): 12.532 ----- ----- ----- ----- -1.289 RESID 21 (D): 1.313 ----- ----- ----- ----- 0.234 RESID 22 (T): -4.361 ----- ----- ----- ----- -0.441 RESID 23 (I): -0.529 ----- ----- ----- ----- -0.114 RESID 25 (C): 3.453 ----- ----- ----- ----- -0.063 RESID 26 (V): 3.268 ----- ----- ----- ----- 0.167 RESID 27 (K): 1.299 ----- ----- ----- ----- 0.377 RESID 28 (A): 1.907 ----- ----- ----- ----- 0.203 RESID 29 (K): 1.743 ----- ----- ----- ----- 0.092 RESID 30 (I): 2.370 ----- ----- ----- ----- 0.307 RESID 31 (Q): 5.522 ----- ----- ----- ----- 0.217 RESID 32 (D): -0.999 ----- ----- ----- ----- -0.538 RESID 33 (K): -2.789 ----- ----- ----- ----- -0.626 RESID 34 (E): -2.786 ----- ----- ----- ----- 0.383 RESID 35 (G): 2.100 ----- ----- ----- ----- 0.203 RESID 36 (I): -2.321 ----- ----- ----- ----- -1.615 RESID 39 (D): -3.994 ----- ----- ----- ----- -0.270 RESID 40 (Q): -0.886 ----- ----- ----- ----- -0.310 RESID 41 (Q): -1.699 ----- ----- ----- ----- -0.014 RESID 42 (R): -0.902 ----- ----- ----- ----- -0.117 RESID 43 (L): -0.142 ----- ----- ----- ----- 0.090 RESID 44 (I): 1.236 ----- ----- ----- ----- 0.354 RESID 45 (F): 0.942 ----- ----- ----- ----- 0.272 RESID 46 (A): -14.752 ----- ----- ----- ----- 0.116 RESID 47 (G): 18.925 ----- ----- ----- ----- -0.363 RESID 48 (C): 2.563 ----- ----- ----- ----- 0.037 RESID 49 (Q): -0.229 ----- ----- ----- ----- 0.061 RESID 50 (L): 2.254 ----- ----- ----- ----- 0.006 RESID 51 (E): 2.111 ----- ----- ----- ----- 0.061 RESID 52 (D): -4.596 ----- ----- ----- ----- -0.801 RESID 54 (R): -1.761 ----- ----- ----- ----- -0.194 RESID 55 (T): -2.867 ----- ----- ----- ----- 1.089 RESID 56 (L): -1.779 ----- ----- ----- ----- -0.157 RESID 57 (S): 0.847 ----- ----- ----- ----- -0.119 RESID 58 (D): 1.439 ----- ----- ----- ----- -0.037 RESID 59 (Y): -1.926 ----- ----- ----- ----- -0.341 RESID 60 (N): 0.195 ----- ----- ----- ----- 0.316 RESID 61 (I): 1.984 ----- ----- ----- ----- -0.485 RESID 62 (Q): -1.534 ----- ----- ----- ----- -1.065 RESID 63 (K): 0.661 ----- ----- ----- ----- 0.234 RESID 64 (E): -3.768 ----- ----- ----- ----- 0.438 RESID 65 (S): 0.433 ----- ----- ----- ----- -0.375 RESID 66 (T): 2.269 ----- ----- ----- ----- 0.548 RESID 67 (L): 4.450 ----- ----- ----- ----- 0.683 RESID 68 (H): 1.042 ----- ----- ----- ----- 0.478 RESID 69 (L): -0.429 ----- ----- ----- ----- -0.195 RESID 70 (V): 5.475 ----- ----- ----- ----- 0.335 RESID 71 (L): -0.587 ----- ----- ----- ----- -0.273 RESID 72 (R): 2.889 ----- ----- ----- ----- 0.043 RESID 73 (L): 7.489 ----- ----- ----- ----- -0.229 RESID 74 (R): 5.294 ----- ----- ----- ----- 0.712 RESID 75 (G): 1.198 ----- ----- ----- ----- 0.586 DATA CS_STAT_INFO N RMS: 4.560 ppm Count: 69 Average Difference: -1.014 +/- 4.478 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: 0.452 ppm Count: 69 Average Difference: -0.006 +/- 0.456 ppm