For BMRB entry 19014: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 122.879 -0.660 RESID 4 (G): N 113.786 113.786 106.900 6.886 RESID 5 (G): N 106.038 106.038 109.775 -3.737 RESID 6 (S): N 113.995 113.995 115.375 -1.380 RESID 7 (L): N 125.521 125.521 123.482 2.039 RESID 8 (K): N 124.096 124.096 125.284 -1.188 RESID 9 (V): N 123.243 123.243 126.698 -3.455 RESID 10 (Y): N 126.655 126.655 129.149 -2.494 RESID 11 (G): N 119.562 119.562 114.608 4.954 RESID 12 (G): N 107.291 107.291 109.524 -2.233 RESID 13 (E): N 119.155 119.155 118.444 0.711 RESID 14 (I): N 115.190 115.190 117.759 -2.569 RESID 15 (V): N 119.949 119.949 118.867 1.082 RESID 17 (T): N 103.164 103.164 110.014 -6.850 RESID 18 (R): N 122.748 122.748 121.257 1.491 RESID 20 (Y): N 110.918 110.918 115.332 -4.414 RESID 21 (V): N 111.879 111.879 122.631 -10.752 RESID 22 (S): N 117.032 117.032 121.693 -4.661 RESID 23 (I): N 117.748 117.748 119.246 -1.498 RESID 24 (L): N 122.397 122.397 123.529 -1.132 RESID 25 (A): N 125.072 125.072 125.843 -0.771 RESID 26 (E): N 119.074 119.074 122.308 -3.234 RESID 28 (N): N 114.485 114.485 115.268 -0.783 RESID 29 (E): N 120.745 120.745 120.275 0.470 RESID 30 (N): N 120.486 120.486 120.313 0.173 RESID 31 (A): N 120.224 120.224 122.494 -2.270 RESID 32 (D): N 121.731 121.731 119.085 2.646 RESID 36 (G): N 104.484 104.484 106.594 -2.110 RESID 37 (A): N 123.947 123.947 125.190 -1.243 RESID 39 (L): N 115.676 115.676 119.732 -4.056 RESID 41 (K): N 118.108 118.108 118.316 -0.208 RESID 42 (Y): N 115.966 115.966 115.775 0.191 RESID 43 (G): N 109.685 109.685 107.157 2.528 RESID 44 (L): N 119.142 119.142 118.029 1.113 RESID 45 (E): N 123.307 123.307 121.922 1.385 RESID 47 (S): N 116.905 116.905 113.860 3.045 RESID 48 (K): N 120.472 120.472 123.328 -2.856 RESID 49 (D): N 115.031 115.031 117.149 -2.118 RESID 50 (D): N 117.906 117.906 116.836 1.070 RESID 51 (F): N 118.235 118.235 116.249 1.986 RESID 52 (I): N 113.467 113.467 114.576 -1.109 RESID 53 (L): N 124.787 124.787 121.108 3.679 RESID 54 (V): N 118.428 118.428 115.725 2.703 RESID 55 (E): N 123.152 123.152 126.173 -3.021 RESID 56 (V): N 131.990 131.990 126.866 5.124 RESID 58 (N): N 123.474 123.474 122.643 0.831 RESID 61 (D): N 120.118 120.118 118.398 1.720 RESID 62 (R): N 119.797 119.797 118.343 1.454 RESID 63 (K): N 120.568 120.568 119.336 1.232 RESID 64 (S): N 115.373 115.373 112.721 2.652 RESID 66 (S): N 114.141 114.141 115.387 -1.246 RESID 67 (D): N 121.092 121.092 118.697 2.395 RESID 68 (L): N 121.631 121.631 120.966 0.665 RESID 69 (R): N 120.955 120.955 119.087 1.868 RESID 72 (D): N 124.419 124.419 126.802 -2.383 RESID 73 (G): N 106.950 106.950 109.833 -2.883 RESID 74 (R): N 124.041 124.041 118.959 5.082 RESID 76 (I): N 128.174 128.174 126.050 2.124 RESID 79 (T): N 99.761 99.761 104.685 -4.924 RESID 80 (E): N 125.689 125.689 121.818 3.871 RESID 83 (L): N 117.569 117.569 118.462 -0.893 RESID 84 (F): N 120.110 120.110 118.658 1.452 RESID 85 (E): N 118.490 118.490 117.974 0.516 RESID 86 (M): N 116.913 116.913 120.000 -3.087 RESID 87 (T): N 110.658 110.658 114.422 -3.764 RESID 88 (A): N 125.212 125.212 124.832 0.380 RESID 89 (R): N 116.598 116.598 118.797 -2.199 RESID 90 (S): N 114.753 114.753 111.695 3.058 RESID 91 (G): N 111.130 111.130 107.408 3.722 RESID 93 (G): N 108.305 108.305 108.975 -0.670 RESID 94 (E): N 121.241 121.241 124.815 -3.574 RESID 95 (N): N 117.386 117.386 121.154 -3.768 RESID 96 (G): N 107.435 107.435 107.536 -0.101 RESID 97 (F): N 119.193 119.193 119.633 -0.440 RESID 99 (S): N 115.030 115.030 114.717 0.313 RESID 100 (F): N 115.861 115.861 118.759 -2.898 RESID 101 (L): N 119.733 119.733 122.438 -2.705 RESID 102 (A): N 123.140 123.140 128.663 -5.523 RESID 103 (I): N 117.964 117.964 118.598 -0.634 RESID 105 (R): N 121.898 121.898 123.745 -1.847 RESID 106 (K): N 125.546 125.546 125.523 0.023 N HA C CA CB H RESID 4 (G): 6.886 ----- ----- ----- ----- ----- RESID 5 (G): -3.737 ----- ----- ----- ----- ----- RESID 6 (S): -1.380 ----- ----- ----- ----- ----- RESID 7 (L): 2.039 ----- ----- ----- ----- ----- RESID 8 (K): -1.188 ----- ----- ----- ----- ----- RESID 9 (V): -3.455 ----- ----- ----- ----- ----- RESID 10 (Y): -2.494 ----- ----- ----- ----- ----- RESID 11 (G): 4.954 ----- ----- ----- ----- ----- RESID 12 (G): -2.233 ----- ----- ----- ----- ----- RESID 13 (E): 0.711 ----- ----- ----- ----- ----- RESID 14 (I): -2.569 ----- ----- ----- ----- ----- RESID 15 (V): 1.082 ----- ----- ----- ----- ----- RESID 17 (T): -6.850 ----- ----- ----- ----- ----- RESID 18 (R): 1.491 ----- ----- ----- ----- ----- RESID 20 (Y): -4.414 ----- ----- ----- ----- ----- RESID 21 (V): -10.752 ----- ----- ----- ----- ----- RESID 22 (S): -4.661 ----- ----- ----- ----- ----- RESID 23 (I): -1.498 ----- ----- ----- ----- ----- RESID 24 (L): -1.132 ----- ----- ----- ----- ----- RESID 25 (A): -0.771 ----- ----- ----- ----- ----- RESID 26 (E): -3.234 ----- ----- ----- ----- ----- RESID 28 (N): -0.783 ----- ----- ----- ----- ----- RESID 29 (E): 0.470 ----- ----- ----- ----- ----- RESID 30 (N): 0.173 ----- ----- ----- ----- ----- RESID 31 (A): -2.270 ----- ----- ----- ----- ----- RESID 32 (D): 2.646 ----- ----- ----- ----- ----- RESID 36 (G): -2.110 ----- ----- ----- ----- ----- RESID 37 (A): -1.243 ----- ----- ----- ----- ----- RESID 39 (L): -4.056 ----- ----- ----- ----- ----- RESID 41 (K): -0.208 ----- ----- ----- ----- ----- RESID 42 (Y): 0.191 ----- ----- ----- ----- ----- RESID 43 (G): 2.528 ----- ----- ----- ----- ----- RESID 44 (L): 1.113 ----- ----- ----- ----- ----- RESID 45 (E): 1.385 ----- ----- ----- ----- ----- RESID 47 (S): 3.045 ----- ----- ----- ----- ----- RESID 48 (K): -2.856 ----- ----- ----- ----- ----- RESID 49 (D): -2.118 ----- ----- ----- ----- ----- RESID 50 (D): 1.070 ----- ----- ----- ----- ----- RESID 51 (F): 1.986 ----- ----- ----- ----- ----- RESID 52 (I): -1.109 ----- ----- ----- ----- ----- RESID 53 (L): 3.679 ----- ----- ----- ----- ----- RESID 54 (V): 2.703 ----- ----- ----- ----- ----- RESID 55 (E): -3.021 ----- ----- ----- ----- ----- RESID 56 (V): 5.124 ----- ----- ----- ----- ----- RESID 58 (N): 0.831 ----- ----- ----- ----- ----- RESID 61 (D): 1.720 ----- ----- ----- ----- ----- RESID 62 (R): 1.454 ----- ----- ----- ----- ----- RESID 63 (K): 1.232 ----- ----- ----- ----- ----- RESID 64 (S): 2.652 ----- ----- ----- ----- ----- RESID 66 (S): -1.246 ----- ----- ----- ----- ----- RESID 67 (D): 2.395 ----- ----- ----- ----- ----- RESID 68 (L): 0.665 ----- ----- ----- ----- ----- RESID 69 (R): 1.868 ----- ----- ----- ----- ----- RESID 72 (D): -2.383 ----- ----- ----- ----- ----- RESID 73 (G): -2.883 ----- ----- ----- ----- ----- RESID 74 (R): 5.082 ----- ----- ----- ----- ----- RESID 76 (I): 2.124 ----- ----- ----- ----- ----- RESID 79 (T): -4.924 ----- ----- ----- ----- ----- RESID 80 (E): 3.871 ----- ----- ----- ----- ----- RESID 83 (L): -0.893 ----- ----- ----- ----- ----- RESID 84 (F): 1.452 ----- ----- ----- ----- ----- RESID 85 (E): 0.516 ----- ----- ----- ----- ----- RESID 86 (M): -3.087 ----- ----- ----- ----- ----- RESID 87 (T): -3.764 ----- ----- ----- ----- ----- RESID 88 (A): 0.380 ----- ----- ----- ----- ----- RESID 89 (R): -2.199 ----- ----- ----- ----- ----- RESID 90 (S): 3.058 ----- ----- ----- ----- ----- RESID 91 (G): 3.722 ----- ----- ----- ----- ----- RESID 93 (G): -0.670 ----- ----- ----- ----- ----- RESID 94 (E): -3.574 ----- ----- ----- ----- ----- RESID 95 (N): -3.768 ----- ----- ----- ----- ----- RESID 96 (G): -0.101 ----- ----- ----- ----- ----- RESID 97 (F): -0.440 ----- ----- ----- ----- ----- RESID 99 (S): 0.313 ----- ----- ----- ----- ----- RESID 100 (F): -2.898 ----- ----- ----- ----- ----- RESID 101 (L): -2.705 ----- ----- ----- ----- ----- RESID 102 (A): -5.523 ----- ----- ----- ----- ----- RESID 103 (I): -0.634 ----- ----- ----- ----- ----- RESID 105 (R): -1.847 ----- ----- ----- ----- ----- RESID 106 (K): 0.023 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 81 Average Difference: 0.466 +/- 2.957 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 121.603 0.616 RESID 4 (G): N 113.786 113.786 111.484 2.302 RESID 5 (G): N 106.038 106.038 107.623 -1.585 RESID 6 (S): N 113.995 113.995 118.940 -4.945 RESID 7 (L): N 125.521 125.521 123.161 2.360 RESID 8 (K): N 124.096 124.096 124.785 -0.689 RESID 9 (V): N 123.243 123.243 126.863 -3.620 RESID 10 (Y): N 126.655 126.655 128.869 -2.214 RESID 11 (G): N 119.562 119.562 115.197 4.365 RESID 12 (G): N 107.291 107.291 106.731 0.560 RESID 13 (E): N 119.155 119.155 118.466 0.689 RESID 14 (I): N 115.190 115.190 119.517 -4.327 RESID 15 (V): N 119.949 119.949 116.241 3.708 RESID 17 (T): N 103.164 103.164 110.188 -7.024 RESID 18 (R): N 122.748 122.748 121.240 1.508 RESID 20 (Y): N 110.918 110.918 115.582 -4.664 RESID 21 (V): N 111.879 111.879 120.748 -8.869 RESID 22 (S): N 117.032 117.032 119.880 -2.848 RESID 23 (I): N 117.748 117.748 117.890 -0.142 RESID 24 (L): N 122.397 122.397 124.250 -1.853 RESID 25 (A): N 125.072 125.072 130.703 -5.631 RESID 26 (E): N 119.074 119.074 120.191 -1.117 RESID 28 (N): N 114.485 114.485 114.585 -0.100 RESID 29 (E): N 120.745 120.745 120.337 0.408 RESID 30 (N): N 120.486 120.486 117.602 2.884 RESID 31 (A): N 120.224 120.224 120.690 -0.466 RESID 32 (D): N 121.731 121.731 118.934 2.797 RESID 36 (G): N 104.484 104.484 106.104 -1.620 RESID 37 (A): N 123.947 123.947 125.210 -1.263 RESID 39 (L): N 115.676 115.676 120.177 -4.501 RESID 41 (K): N 118.108 118.108 117.408 0.700 RESID 42 (Y): N 115.966 115.966 114.578 1.388 RESID 43 (G): N 109.685 109.685 106.698 2.987 RESID 44 (L): N 119.142 119.142 119.477 -0.335 RESID 45 (E): N 123.307 123.307 119.758 3.549 RESID 47 (S): N 116.905 116.905 115.448 1.457 RESID 48 (K): N 120.472 120.472 119.933 0.539 RESID 49 (D): N 115.031 115.031 118.460 -3.429 RESID 50 (D): N 117.906 117.906 116.560 1.346 RESID 51 (F): N 118.235 118.235 116.972 1.263 RESID 52 (I): N 113.467 113.467 114.617 -1.150 RESID 53 (L): N 124.787 124.787 121.306 3.481 RESID 54 (V): N 118.428 118.428 116.583 1.845 RESID 55 (E): N 123.152 123.152 127.937 -4.785 RESID 56 (V): N 131.990 131.990 128.426 3.564 RESID 58 (N): N 123.474 123.474 118.379 5.095 RESID 61 (D): N 120.118 120.118 118.410 1.708 RESID 62 (R): N 119.797 119.797 117.080 2.717 RESID 63 (K): N 120.568 120.568 120.254 0.314 RESID 64 (S): N 115.373 115.373 115.226 0.147 RESID 66 (S): N 114.141 114.141 114.066 0.075 RESID 67 (D): N 121.092 121.092 118.671 2.421 RESID 68 (L): N 121.631 121.631 120.140 1.491 RESID 69 (R): N 120.955 120.955 117.732 3.223 RESID 72 (D): N 124.419 124.419 127.931 -3.512 RESID 73 (G): N 106.950 106.950 107.131 -0.181 RESID 74 (R): N 124.041 124.041 120.118 3.923 RESID 76 (I): N 128.174 128.174 126.123 2.051 RESID 79 (T): N 99.761 99.761 106.107 -6.346 RESID 80 (E): N 125.689 125.689 121.570 4.119 RESID 83 (L): N 117.569 117.569 119.117 -1.548 RESID 84 (F): N 120.110 120.110 118.360 1.750 RESID 85 (E): N 118.490 118.490 119.232 -0.742 RESID 86 (M): N 116.913 116.913 118.723 -1.810 RESID 87 (T): N 110.658 110.658 112.523 -1.865 RESID 88 (A): N 125.212 125.212 123.216 1.996 RESID 89 (R): N 116.598 116.598 116.455 0.143 RESID 90 (S): N 114.753 114.753 113.492 1.261 RESID 91 (G): N 111.130 111.130 108.046 3.084 RESID 93 (G): N 108.305 108.305 105.994 2.311 RESID 94 (E): N 121.241 121.241 120.737 0.504 RESID 95 (N): N 117.386 117.386 117.668 -0.282 RESID 96 (G): N 107.435 107.435 108.447 -1.012 RESID 97 (F): N 119.193 119.193 120.633 -1.440 RESID 99 (S): N 115.030 115.030 114.913 0.117 RESID 100 (F): N 115.861 115.861 116.695 -0.834 RESID 101 (L): N 119.733 119.733 122.311 -2.578 RESID 102 (A): N 123.140 123.140 128.579 -5.439 RESID 103 (I): N 117.964 117.964 120.024 -2.060 RESID 105 (R): N 121.898 121.898 123.434 -1.536 RESID 106 (K): N 125.546 125.546 125.880 -0.334 N HA C CA CB H RESID 4 (G): 2.302 ----- ----- ----- ----- ----- RESID 5 (G): -1.585 ----- ----- ----- ----- ----- RESID 6 (S): -4.945 ----- ----- ----- ----- ----- RESID 7 (L): 2.360 ----- ----- ----- ----- ----- RESID 8 (K): -0.689 ----- ----- ----- ----- ----- RESID 9 (V): -3.620 ----- ----- ----- ----- ----- RESID 10 (Y): -2.214 ----- ----- ----- ----- ----- RESID 11 (G): 4.365 ----- ----- ----- ----- ----- RESID 12 (G): 0.560 ----- ----- ----- ----- ----- RESID 13 (E): 0.689 ----- ----- ----- ----- ----- RESID 14 (I): -4.327 ----- ----- ----- ----- ----- RESID 15 (V): 3.708 ----- ----- ----- ----- ----- RESID 17 (T): -7.024 ----- ----- ----- ----- ----- RESID 18 (R): 1.508 ----- ----- ----- ----- ----- RESID 20 (Y): -4.664 ----- ----- ----- ----- ----- RESID 21 (V): -8.869 ----- ----- ----- ----- ----- RESID 22 (S): -2.848 ----- ----- ----- ----- ----- RESID 23 (I): -0.142 ----- ----- ----- ----- ----- RESID 24 (L): -1.853 ----- ----- ----- ----- ----- RESID 25 (A): -5.631 ----- ----- ----- ----- ----- RESID 26 (E): -1.117 ----- ----- ----- ----- ----- RESID 28 (N): -0.100 ----- ----- ----- ----- ----- RESID 29 (E): 0.408 ----- ----- ----- ----- ----- RESID 30 (N): 2.884 ----- ----- ----- ----- ----- RESID 31 (A): -0.466 ----- ----- ----- ----- ----- RESID 32 (D): 2.797 ----- ----- ----- ----- ----- RESID 36 (G): -1.620 ----- ----- ----- ----- ----- RESID 37 (A): -1.263 ----- ----- ----- ----- ----- RESID 39 (L): -4.501 ----- ----- ----- ----- ----- RESID 41 (K): 0.700 ----- ----- ----- ----- ----- RESID 42 (Y): 1.388 ----- ----- ----- ----- ----- RESID 43 (G): 2.987 ----- ----- ----- ----- ----- RESID 44 (L): -0.335 ----- ----- ----- ----- ----- RESID 45 (E): 3.549 ----- ----- ----- ----- ----- RESID 47 (S): 1.457 ----- ----- ----- ----- ----- RESID 48 (K): 0.539 ----- ----- ----- ----- ----- RESID 49 (D): -3.429 ----- ----- ----- ----- ----- RESID 50 (D): 1.346 ----- ----- ----- ----- ----- RESID 51 (F): 1.263 ----- ----- ----- ----- ----- RESID 52 (I): -1.150 ----- ----- ----- ----- ----- RESID 53 (L): 3.481 ----- ----- ----- ----- ----- RESID 54 (V): 1.845 ----- ----- ----- ----- ----- RESID 55 (E): -4.785 ----- ----- ----- ----- ----- RESID 56 (V): 3.564 ----- ----- ----- ----- ----- RESID 58 (N): 5.095 ----- ----- ----- ----- ----- RESID 61 (D): 1.708 ----- ----- ----- ----- ----- RESID 62 (R): 2.717 ----- ----- ----- ----- ----- RESID 63 (K): 0.314 ----- ----- ----- ----- ----- RESID 64 (S): 0.147 ----- ----- ----- ----- ----- RESID 66 (S): 0.075 ----- ----- ----- ----- ----- RESID 67 (D): 2.421 ----- ----- ----- ----- ----- RESID 68 (L): 1.491 ----- ----- ----- ----- ----- RESID 69 (R): 3.223 ----- ----- ----- ----- ----- RESID 72 (D): -3.512 ----- ----- ----- ----- ----- RESID 73 (G): -0.181 ----- ----- ----- ----- ----- RESID 74 (R): 3.923 ----- ----- ----- ----- ----- RESID 76 (I): 2.051 ----- ----- ----- ----- ----- RESID 79 (T): -6.346 ----- ----- ----- ----- ----- RESID 80 (E): 4.119 ----- ----- ----- ----- ----- RESID 83 (L): -1.548 ----- ----- ----- ----- ----- RESID 84 (F): 1.750 ----- ----- ----- ----- ----- RESID 85 (E): -0.742 ----- ----- ----- ----- ----- RESID 86 (M): -1.810 ----- ----- ----- ----- ----- RESID 87 (T): -1.865 ----- ----- ----- ----- ----- RESID 88 (A): 1.996 ----- ----- ----- ----- ----- RESID 89 (R): 0.143 ----- ----- ----- ----- ----- RESID 90 (S): 1.261 ----- ----- ----- ----- ----- RESID 91 (G): 3.084 ----- ----- ----- ----- ----- RESID 93 (G): 2.311 ----- ----- ----- ----- ----- RESID 94 (E): 0.504 ----- ----- ----- ----- ----- RESID 95 (N): -0.282 ----- ----- ----- ----- ----- RESID 96 (G): -1.012 ----- ----- ----- ----- ----- RESID 97 (F): -1.440 ----- ----- ----- ----- ----- RESID 99 (S): 0.117 ----- ----- ----- ----- ----- RESID 100 (F): -0.834 ----- ----- ----- ----- ----- RESID 101 (L): -2.578 ----- ----- ----- ----- ----- RESID 102 (A): -5.439 ----- ----- ----- ----- ----- RESID 103 (I): -2.060 ----- ----- ----- ----- ----- RESID 105 (R): -1.536 ----- ----- ----- ----- ----- RESID 106 (K): -0.334 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 81 Average Difference: 0.197 +/- 2.876 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.807 1.412 RESID 4 (G): N 113.786 113.786 113.625 0.161 RESID 5 (G): N 106.038 106.038 107.815 -1.777 RESID 6 (S): N 113.995 113.995 116.683 -2.688 RESID 7 (L): N 125.521 125.521 124.536 0.985 RESID 8 (K): N 124.096 124.096 125.336 -1.240 RESID 9 (V): N 123.243 123.243 127.224 -3.981 RESID 10 (Y): N 126.655 126.655 129.157 -2.502 RESID 11 (G): N 119.562 119.562 114.569 4.993 RESID 12 (G): N 107.291 107.291 109.069 -1.778 RESID 13 (E): N 119.155 119.155 118.492 0.663 RESID 14 (I): N 115.190 115.190 118.029 -2.839 RESID 15 (V): N 119.949 119.949 119.576 0.373 RESID 17 (T): N 103.164 103.164 110.736 -7.572 RESID 18 (R): N 122.748 122.748 121.548 1.200 RESID 20 (Y): N 110.918 110.918 114.634 -3.716 RESID 21 (V): N 111.879 111.879 121.808 -9.929 RESID 22 (S): N 117.032 117.032 121.869 -4.837 RESID 23 (I): N 117.748 117.748 119.683 -1.935 RESID 24 (L): N 122.397 122.397 125.785 -3.388 RESID 25 (A): N 125.072 125.072 129.855 -4.783 RESID 26 (E): N 119.074 119.074 119.699 -0.625 RESID 28 (N): N 114.485 114.485 114.053 0.432 RESID 29 (E): N 120.745 120.745 120.504 0.241 RESID 30 (N): N 120.486 120.486 122.721 -2.235 RESID 31 (A): N 120.224 120.224 121.108 -0.884 RESID 32 (D): N 121.731 121.731 119.295 2.436 RESID 36 (G): N 104.484 104.484 106.613 -2.129 RESID 37 (A): N 123.947 123.947 125.133 -1.186 RESID 39 (L): N 115.676 115.676 119.935 -4.259 RESID 41 (K): N 118.108 118.108 119.429 -1.321 RESID 42 (Y): N 115.966 115.966 115.160 0.806 RESID 43 (G): N 109.685 109.685 107.064 2.621 RESID 44 (L): N 119.142 119.142 118.124 1.018 RESID 45 (E): N 123.307 123.307 121.993 1.314 RESID 47 (S): N 116.905 116.905 114.180 2.725 RESID 48 (K): N 120.472 120.472 122.772 -2.300 RESID 49 (D): N 115.031 115.031 119.096 -4.065 RESID 50 (D): N 117.906 117.906 114.777 3.129 RESID 51 (F): N 118.235 118.235 118.713 -0.478 RESID 52 (I): N 113.467 113.467 115.068 -1.601 RESID 53 (L): N 124.787 124.787 120.657 4.130 RESID 54 (V): N 118.428 118.428 115.325 3.103 RESID 55 (E): N 123.152 123.152 127.883 -4.731 RESID 56 (V): N 131.990 131.990 127.679 4.311 RESID 58 (N): N 123.474 123.474 121.861 1.613 RESID 61 (D): N 120.118 120.118 120.556 -0.438 RESID 62 (R): N 119.797 119.797 111.736 8.061 RESID 63 (K): N 120.568 120.568 118.800 1.768 RESID 64 (S): N 115.373 115.373 112.194 3.179 RESID 66 (S): N 114.141 114.141 120.250 -6.109 RESID 67 (D): N 121.092 121.092 121.079 0.013 RESID 68 (L): N 121.631 121.631 120.697 0.934 RESID 69 (R): N 120.955 120.955 123.782 -2.827 RESID 72 (D): N 124.419 124.419 129.167 -4.748 RESID 73 (G): N 106.950 106.950 109.182 -2.232 RESID 74 (R): N 124.041 124.041 120.633 3.408 RESID 76 (I): N 128.174 128.174 126.326 1.848 RESID 79 (T): N 99.761 99.761 109.685 -9.924 RESID 80 (E): N 125.689 125.689 121.245 4.444 RESID 83 (L): N 117.569 117.569 118.721 -1.152 RESID 84 (F): N 120.110 120.110 118.735 1.375 RESID 85 (E): N 118.490 118.490 119.173 -0.683 RESID 86 (M): N 116.913 116.913 119.558 -2.645 RESID 87 (T): N 110.658 110.658 115.147 -4.489 RESID 88 (A): N 125.212 125.212 123.741 1.471 RESID 89 (R): N 116.598 116.598 115.948 0.650 RESID 90 (S): N 114.753 114.753 116.358 -1.605 RESID 91 (G): N 111.130 111.130 113.464 -2.334 RESID 93 (G): N 108.305 108.305 109.934 -1.629 RESID 94 (E): N 121.241 121.241 120.760 0.481 RESID 95 (N): N 117.386 117.386 115.413 1.973 RESID 96 (G): N 107.435 107.435 108.410 -0.975 RESID 97 (F): N 119.193 119.193 119.082 0.111 RESID 99 (S): N 115.030 115.030 114.463 0.567 RESID 100 (F): N 115.861 115.861 114.038 1.823 RESID 101 (L): N 119.733 119.733 122.609 -2.876 RESID 102 (A): N 123.140 123.140 129.137 -5.997 RESID 103 (I): N 117.964 117.964 119.859 -1.895 RESID 105 (R): N 121.898 121.898 121.068 0.830 RESID 106 (K): N 125.546 125.546 123.040 2.506 N HA C CA CB H RESID 4 (G): 0.161 ----- ----- ----- ----- ----- RESID 5 (G): -1.777 ----- ----- ----- ----- ----- RESID 6 (S): -2.688 ----- ----- ----- ----- ----- RESID 7 (L): 0.985 ----- ----- ----- ----- ----- RESID 8 (K): -1.240 ----- ----- ----- ----- ----- RESID 9 (V): -3.981 ----- ----- ----- ----- ----- RESID 10 (Y): -2.502 ----- ----- ----- ----- ----- RESID 11 (G): 4.993 ----- ----- ----- ----- ----- RESID 12 (G): -1.778 ----- ----- ----- ----- ----- RESID 13 (E): 0.663 ----- ----- ----- ----- ----- RESID 14 (I): -2.839 ----- ----- ----- ----- ----- RESID 15 (V): 0.373 ----- ----- ----- ----- ----- RESID 17 (T): -7.572 ----- ----- ----- ----- ----- RESID 18 (R): 1.200 ----- ----- ----- ----- ----- RESID 20 (Y): -3.716 ----- ----- ----- ----- ----- RESID 21 (V): -9.929 ----- ----- ----- ----- ----- RESID 22 (S): -4.837 ----- ----- ----- ----- ----- RESID 23 (I): -1.935 ----- ----- ----- ----- ----- RESID 24 (L): -3.388 ----- ----- ----- ----- ----- RESID 25 (A): -4.783 ----- ----- ----- ----- ----- RESID 26 (E): -0.625 ----- ----- ----- ----- ----- RESID 28 (N): 0.432 ----- ----- ----- ----- ----- RESID 29 (E): 0.241 ----- ----- ----- ----- ----- RESID 30 (N): -2.235 ----- ----- ----- ----- ----- RESID 31 (A): -0.884 ----- ----- ----- ----- ----- RESID 32 (D): 2.436 ----- ----- ----- ----- ----- RESID 36 (G): -2.129 ----- ----- ----- ----- ----- RESID 37 (A): -1.186 ----- ----- ----- ----- ----- RESID 39 (L): -4.259 ----- ----- ----- ----- ----- RESID 41 (K): -1.321 ----- ----- ----- ----- ----- RESID 42 (Y): 0.806 ----- ----- ----- ----- ----- RESID 43 (G): 2.621 ----- ----- ----- ----- ----- RESID 44 (L): 1.018 ----- ----- ----- ----- ----- RESID 45 (E): 1.314 ----- ----- ----- ----- ----- RESID 47 (S): 2.725 ----- ----- ----- ----- ----- RESID 48 (K): -2.300 ----- ----- ----- ----- ----- RESID 49 (D): -4.065 ----- ----- ----- ----- ----- RESID 50 (D): 3.129 ----- ----- ----- ----- ----- RESID 51 (F): -0.478 ----- ----- ----- ----- ----- RESID 52 (I): -1.601 ----- ----- ----- ----- ----- RESID 53 (L): 4.130 ----- ----- ----- ----- ----- RESID 54 (V): 3.103 ----- ----- ----- ----- ----- RESID 55 (E): -4.731 ----- ----- ----- ----- ----- RESID 56 (V): 4.311 ----- ----- ----- ----- ----- RESID 58 (N): 1.613 ----- ----- ----- ----- ----- RESID 61 (D): -0.438 ----- ----- ----- ----- ----- RESID 62 (R): 8.061 ----- ----- ----- ----- ----- RESID 63 (K): 1.768 ----- ----- ----- ----- ----- RESID 64 (S): 3.179 ----- ----- ----- ----- ----- RESID 66 (S): -6.109 ----- ----- ----- ----- ----- RESID 67 (D): 0.013 ----- ----- ----- ----- ----- RESID 68 (L): 0.934 ----- ----- ----- ----- ----- RESID 69 (R): -2.827 ----- ----- ----- ----- ----- RESID 72 (D): -4.748 ----- ----- ----- ----- ----- RESID 73 (G): -2.232 ----- ----- ----- ----- ----- RESID 74 (R): 3.408 ----- ----- ----- ----- ----- RESID 76 (I): 1.848 ----- ----- ----- ----- ----- RESID 79 (T): -9.924 ----- ----- ----- ----- ----- RESID 80 (E): 4.444 ----- ----- ----- ----- ----- RESID 83 (L): -1.152 ----- ----- ----- ----- ----- RESID 84 (F): 1.375 ----- ----- ----- ----- ----- RESID 85 (E): -0.683 ----- ----- ----- ----- ----- RESID 86 (M): -2.645 ----- ----- ----- ----- ----- RESID 87 (T): -4.489 ----- ----- ----- ----- ----- RESID 88 (A): 1.471 ----- ----- ----- ----- ----- RESID 89 (R): 0.650 ----- ----- ----- ----- ----- RESID 90 (S): -1.605 ----- ----- ----- ----- ----- RESID 91 (G): -2.334 ----- ----- ----- ----- ----- RESID 93 (G): -1.629 ----- ----- ----- ----- ----- RESID 94 (E): 0.481 ----- ----- ----- ----- ----- RESID 95 (N): 1.973 ----- ----- ----- ----- ----- RESID 96 (G): -0.975 ----- ----- ----- ----- ----- RESID 97 (F): 0.111 ----- ----- ----- ----- ----- RESID 99 (S): 0.567 ----- ----- ----- ----- ----- RESID 100 (F): 1.823 ----- ----- ----- ----- ----- RESID 101 (L): -2.876 ----- ----- ----- ----- ----- RESID 102 (A): -5.997 ----- ----- ----- ----- ----- RESID 103 (I): -1.895 ----- ----- ----- ----- ----- RESID 105 (R): 0.830 ----- ----- ----- ----- ----- RESID 106 (K): 2.506 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 81 Average Difference: 0.719 +/- 3.198 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 118.529 3.690 RESID 4 (G): N 113.786 113.786 108.361 5.425 RESID 5 (G): N 106.038 106.038 107.760 -1.722 RESID 6 (S): N 113.995 113.995 117.600 -3.605 RESID 7 (L): N 125.521 125.521 124.590 0.931 RESID 8 (K): N 124.096 124.096 125.349 -1.253 RESID 9 (V): N 123.243 123.243 127.157 -3.914 RESID 10 (Y): N 126.655 126.655 128.862 -2.207 RESID 11 (G): N 119.562 119.562 113.893 5.669 RESID 12 (G): N 107.291 107.291 109.310 -2.019 RESID 13 (E): N 119.155 119.155 119.669 -0.514 RESID 14 (I): N 115.190 115.190 118.005 -2.815 RESID 15 (V): N 119.949 119.949 117.177 2.772 RESID 17 (T): N 103.164 103.164 110.671 -7.507 RESID 18 (R): N 122.748 122.748 121.114 1.634 RESID 20 (Y): N 110.918 110.918 114.625 -3.707 RESID 21 (V): N 111.879 111.879 121.879 -10.000 RESID 22 (S): N 117.032 117.032 121.103 -4.071 RESID 23 (I): N 117.748 117.748 119.781 -2.033 RESID 24 (L): N 122.397 122.397 124.564 -2.167 RESID 25 (A): N 125.072 125.072 130.185 -5.113 RESID 26 (E): N 119.074 119.074 120.675 -1.601 RESID 28 (N): N 114.485 114.485 114.192 0.293 RESID 29 (E): N 120.745 120.745 121.390 -0.645 RESID 30 (N): N 120.486 120.486 120.334 0.152 RESID 31 (A): N 120.224 120.224 122.871 -2.647 RESID 32 (D): N 121.731 121.731 117.480 4.251 RESID 36 (G): N 104.484 104.484 106.715 -2.231 RESID 37 (A): N 123.947 123.947 125.036 -1.089 RESID 39 (L): N 115.676 115.676 119.934 -4.258 RESID 41 (K): N 118.108 118.108 118.489 -0.381 RESID 42 (Y): N 115.966 115.966 115.842 0.124 RESID 43 (G): N 109.685 109.685 107.298 2.387 RESID 44 (L): N 119.142 119.142 118.070 1.072 RESID 45 (E): N 123.307 123.307 121.541 1.766 RESID 47 (S): N 116.905 116.905 114.597 2.308 RESID 48 (K): N 120.472 120.472 123.276 -2.804 RESID 49 (D): N 115.031 115.031 117.729 -2.698 RESID 50 (D): N 117.906 117.906 117.445 0.461 RESID 51 (F): N 118.235 118.235 117.419 0.816 RESID 52 (I): N 113.467 113.467 114.940 -1.473 RESID 53 (L): N 124.787 124.787 121.192 3.595 RESID 54 (V): N 118.428 118.428 115.461 2.967 RESID 55 (E): N 123.152 123.152 126.827 -3.675 RESID 56 (V): N 131.990 131.990 125.477 6.513 RESID 58 (N): N 123.474 123.474 126.686 -3.212 RESID 61 (D): N 120.118 120.118 119.362 0.756 RESID 62 (R): N 119.797 119.797 116.298 3.499 RESID 63 (K): N 120.568 120.568 119.758 0.810 RESID 64 (S): N 115.373 115.373 110.307 5.066 RESID 66 (S): N 114.141 114.141 114.878 -0.737 RESID 67 (D): N 121.092 121.092 119.465 1.627 RESID 68 (L): N 121.631 121.631 123.332 -1.701 RESID 69 (R): N 120.955 120.955 126.643 -5.688 RESID 72 (D): N 124.419 124.419 127.055 -2.636 RESID 73 (G): N 106.950 106.950 107.537 -0.587 RESID 74 (R): N 124.041 124.041 120.016 4.025 RESID 76 (I): N 128.174 128.174 126.144 2.030 RESID 79 (T): N 99.761 99.761 105.239 -5.478 RESID 80 (E): N 125.689 125.689 121.281 4.408 RESID 83 (L): N 117.569 117.569 117.914 -0.345 RESID 84 (F): N 120.110 120.110 118.137 1.973 RESID 85 (E): N 118.490 118.490 119.692 -1.202 RESID 86 (M): N 116.913 116.913 119.128 -2.215 RESID 87 (T): N 110.658 110.658 113.567 -2.909 RESID 88 (A): N 125.212 125.212 123.357 1.855 RESID 89 (R): N 116.598 116.598 118.202 -1.604 RESID 90 (S): N 114.753 114.753 111.560 3.193 RESID 91 (G): N 111.130 111.130 109.759 1.371 RESID 93 (G): N 108.305 108.305 106.802 1.503 RESID 94 (E): N 121.241 121.241 117.885 3.356 RESID 95 (N): N 117.386 117.386 117.978 -0.592 RESID 96 (G): N 107.435 107.435 103.283 4.152 RESID 97 (F): N 119.193 119.193 118.960 0.233 RESID 99 (S): N 115.030 115.030 114.615 0.415 RESID 100 (F): N 115.861 115.861 117.573 -1.712 RESID 101 (L): N 119.733 119.733 123.176 -3.443 RESID 102 (A): N 123.140 123.140 129.353 -6.213 RESID 103 (I): N 117.964 117.964 120.435 -2.471 RESID 105 (R): N 121.898 121.898 124.213 -2.315 RESID 106 (K): N 125.546 125.546 127.539 -1.993 N HA C CA CB H RESID 4 (G): 5.425 ----- ----- ----- ----- ----- RESID 5 (G): -1.722 ----- ----- ----- ----- ----- RESID 6 (S): -3.605 ----- ----- ----- ----- ----- RESID 7 (L): 0.931 ----- ----- ----- ----- ----- RESID 8 (K): -1.253 ----- ----- ----- ----- ----- RESID 9 (V): -3.914 ----- ----- ----- ----- ----- RESID 10 (Y): -2.207 ----- ----- ----- ----- ----- RESID 11 (G): 5.669 ----- ----- ----- ----- ----- RESID 12 (G): -2.019 ----- ----- ----- ----- ----- RESID 13 (E): -0.514 ----- ----- ----- ----- ----- RESID 14 (I): -2.815 ----- ----- ----- ----- ----- RESID 15 (V): 2.772 ----- ----- ----- ----- ----- RESID 17 (T): -7.507 ----- ----- ----- ----- ----- RESID 18 (R): 1.634 ----- ----- ----- ----- ----- RESID 20 (Y): -3.707 ----- ----- ----- ----- ----- RESID 21 (V): -10.000 ----- ----- ----- ----- ----- RESID 22 (S): -4.071 ----- ----- ----- ----- ----- RESID 23 (I): -2.033 ----- ----- ----- ----- ----- RESID 24 (L): -2.167 ----- ----- ----- ----- ----- RESID 25 (A): -5.113 ----- ----- ----- ----- ----- RESID 26 (E): -1.601 ----- ----- ----- ----- ----- RESID 28 (N): 0.293 ----- ----- ----- ----- ----- RESID 29 (E): -0.645 ----- ----- ----- ----- ----- RESID 30 (N): 0.152 ----- ----- ----- ----- ----- RESID 31 (A): -2.647 ----- ----- ----- ----- ----- RESID 32 (D): 4.251 ----- ----- ----- ----- ----- RESID 36 (G): -2.231 ----- ----- ----- ----- ----- RESID 37 (A): -1.089 ----- ----- ----- ----- ----- RESID 39 (L): -4.258 ----- ----- ----- ----- ----- RESID 41 (K): -0.381 ----- ----- ----- ----- ----- RESID 42 (Y): 0.124 ----- ----- ----- ----- ----- RESID 43 (G): 2.387 ----- ----- ----- ----- ----- RESID 44 (L): 1.072 ----- ----- ----- ----- ----- RESID 45 (E): 1.766 ----- ----- ----- ----- ----- RESID 47 (S): 2.308 ----- ----- ----- ----- ----- RESID 48 (K): -2.804 ----- ----- ----- ----- ----- RESID 49 (D): -2.698 ----- ----- ----- ----- ----- RESID 50 (D): 0.461 ----- ----- ----- ----- ----- RESID 51 (F): 0.816 ----- ----- ----- ----- ----- RESID 52 (I): -1.473 ----- ----- ----- ----- ----- RESID 53 (L): 3.595 ----- ----- ----- ----- ----- RESID 54 (V): 2.967 ----- ----- ----- ----- ----- RESID 55 (E): -3.675 ----- ----- ----- ----- ----- RESID 56 (V): 6.513 ----- ----- ----- ----- ----- RESID 58 (N): -3.212 ----- ----- ----- ----- ----- RESID 61 (D): 0.756 ----- ----- ----- ----- ----- RESID 62 (R): 3.499 ----- ----- ----- ----- ----- RESID 63 (K): 0.810 ----- ----- ----- ----- ----- RESID 64 (S): 5.066 ----- ----- ----- ----- ----- RESID 66 (S): -0.737 ----- ----- ----- ----- ----- RESID 67 (D): 1.627 ----- ----- ----- ----- ----- RESID 68 (L): -1.701 ----- ----- ----- ----- ----- RESID 69 (R): -5.688 ----- ----- ----- ----- ----- RESID 72 (D): -2.636 ----- ----- ----- ----- ----- RESID 73 (G): -0.587 ----- ----- ----- ----- ----- RESID 74 (R): 4.025 ----- ----- ----- ----- ----- RESID 76 (I): 2.030 ----- ----- ----- ----- ----- RESID 79 (T): -5.478 ----- ----- ----- ----- ----- RESID 80 (E): 4.408 ----- ----- ----- ----- ----- RESID 83 (L): -0.345 ----- ----- ----- ----- ----- RESID 84 (F): 1.973 ----- ----- ----- ----- ----- RESID 85 (E): -1.202 ----- ----- ----- ----- ----- RESID 86 (M): -2.215 ----- ----- ----- ----- ----- RESID 87 (T): -2.909 ----- ----- ----- ----- ----- RESID 88 (A): 1.855 ----- ----- ----- ----- ----- RESID 89 (R): -1.604 ----- ----- ----- ----- ----- RESID 90 (S): 3.193 ----- ----- ----- ----- ----- RESID 91 (G): 1.371 ----- ----- ----- ----- ----- RESID 93 (G): 1.503 ----- ----- ----- ----- ----- RESID 94 (E): 3.356 ----- ----- ----- ----- ----- RESID 95 (N): -0.592 ----- ----- ----- ----- ----- RESID 96 (G): 4.152 ----- ----- ----- ----- ----- RESID 97 (F): 0.233 ----- ----- ----- ----- ----- RESID 99 (S): 0.415 ----- ----- ----- ----- ----- RESID 100 (F): -1.712 ----- ----- ----- ----- ----- RESID 101 (L): -3.443 ----- ----- ----- ----- ----- RESID 102 (A): -6.213 ----- ----- ----- ----- ----- RESID 103 (I): -2.471 ----- ----- ----- ----- ----- RESID 105 (R): -2.315 ----- ----- ----- ----- ----- RESID 106 (K): -1.993 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.189 ppm Count: 81 Average Difference: 0.446 +/- 3.177 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 118.116 4.103 RESID 4 (G): N 113.786 113.786 108.141 5.645 RESID 5 (G): N 106.038 106.038 107.204 -1.166 RESID 6 (S): N 113.995 113.995 117.235 -3.240 RESID 7 (L): N 125.521 125.521 126.754 -1.233 RESID 8 (K): N 124.096 124.096 125.691 -1.595 RESID 9 (V): N 123.243 123.243 126.431 -3.188 RESID 10 (Y): N 126.655 126.655 128.908 -2.253 RESID 11 (G): N 119.562 119.562 115.180 4.382 RESID 12 (G): N 107.291 107.291 110.365 -3.074 RESID 13 (E): N 119.155 119.155 123.361 -4.206 RESID 14 (I): N 115.190 115.190 119.226 -4.036 RESID 15 (V): N 119.949 119.949 116.558 3.391 RESID 17 (T): N 103.164 103.164 111.803 -8.639 RESID 18 (R): N 122.748 122.748 121.983 0.765 RESID 20 (Y): N 110.918 110.918 115.936 -5.018 RESID 21 (V): N 111.879 111.879 123.142 -11.263 RESID 22 (S): N 117.032 117.032 122.317 -5.285 RESID 23 (I): N 117.748 117.748 118.705 -0.957 RESID 24 (L): N 122.397 122.397 123.943 -1.546 RESID 25 (A): N 125.072 125.072 127.483 -2.411 RESID 26 (E): N 119.074 119.074 120.916 -1.842 RESID 28 (N): N 114.485 114.485 114.099 0.386 RESID 29 (E): N 120.745 120.745 120.138 0.607 RESID 30 (N): N 120.486 120.486 117.856 2.630 RESID 31 (A): N 120.224 120.224 121.604 -1.380 RESID 32 (D): N 121.731 121.731 119.018 2.713 RESID 36 (G): N 104.484 104.484 106.893 -2.409 RESID 37 (A): N 123.947 123.947 124.356 -0.409 RESID 39 (L): N 115.676 115.676 119.782 -4.106 RESID 41 (K): N 118.108 118.108 117.635 0.473 RESID 42 (Y): N 115.966 115.966 116.925 -0.959 RESID 43 (G): N 109.685 109.685 104.409 5.276 RESID 44 (L): N 119.142 119.142 120.079 -0.937 RESID 45 (E): N 123.307 123.307 119.899 3.408 RESID 47 (S): N 116.905 116.905 115.651 1.254 RESID 48 (K): N 120.472 120.472 119.600 0.872 RESID 49 (D): N 115.031 115.031 119.978 -4.947 RESID 50 (D): N 117.906 117.906 117.013 0.893 RESID 51 (F): N 118.235 118.235 115.608 2.627 RESID 52 (I): N 113.467 113.467 114.674 -1.207 RESID 53 (L): N 124.787 124.787 120.555 4.232 RESID 54 (V): N 118.428 118.428 115.429 2.999 RESID 55 (E): N 123.152 123.152 127.809 -4.657 RESID 56 (V): N 131.990 131.990 127.214 4.776 RESID 58 (N): N 123.474 123.474 125.041 -1.567 RESID 61 (D): N 120.118 120.118 119.025 1.093 RESID 62 (R): N 119.797 119.797 114.443 5.354 RESID 63 (K): N 120.568 120.568 119.057 1.511 RESID 64 (S): N 115.373 115.373 113.197 2.176 RESID 66 (S): N 114.141 114.141 117.918 -3.777 RESID 67 (D): N 121.092 121.092 120.452 0.640 RESID 68 (L): N 121.631 121.631 116.636 4.995 RESID 69 (R): N 120.955 120.955 123.735 -2.780 RESID 72 (D): N 124.419 124.419 127.000 -2.581 RESID 73 (G): N 106.950 106.950 109.846 -2.896 RESID 74 (R): N 124.041 124.041 118.417 5.624 RESID 76 (I): N 128.174 128.174 126.219 1.955 RESID 79 (T): N 99.761 99.761 109.220 -9.459 RESID 80 (E): N 125.689 125.689 121.041 4.648 RESID 83 (L): N 117.569 117.569 118.538 -0.969 RESID 84 (F): N 120.110 120.110 118.859 1.251 RESID 85 (E): N 118.490 118.490 118.125 0.365 RESID 86 (M): N 116.913 116.913 120.010 -3.097 RESID 87 (T): N 110.658 110.658 115.733 -5.075 RESID 88 (A): N 125.212 125.212 124.308 0.904 RESID 89 (R): N 116.598 116.598 118.854 -2.256 RESID 90 (S): N 114.753 114.753 115.323 -0.570 RESID 91 (G): N 111.130 111.130 115.510 -4.380 RESID 93 (G): N 108.305 108.305 106.377 1.928 RESID 94 (E): N 121.241 121.241 120.807 0.434 RESID 95 (N): N 117.386 117.386 121.809 -4.423 RESID 96 (G): N 107.435 107.435 107.864 -0.429 RESID 97 (F): N 119.193 119.193 122.070 -2.877 RESID 99 (S): N 115.030 115.030 114.694 0.336 RESID 100 (F): N 115.861 115.861 115.243 0.618 RESID 101 (L): N 119.733 119.733 122.329 -2.596 RESID 102 (A): N 123.140 123.140 129.365 -6.225 RESID 103 (I): N 117.964 117.964 119.066 -1.102 RESID 105 (R): N 121.898 121.898 121.033 0.865 RESID 106 (K): N 125.546 125.546 123.222 2.324 N HA C CA CB H RESID 4 (G): 5.645 ----- ----- ----- ----- ----- RESID 5 (G): -1.166 ----- ----- ----- ----- ----- RESID 6 (S): -3.240 ----- ----- ----- ----- ----- RESID 7 (L): -1.233 ----- ----- ----- ----- ----- RESID 8 (K): -1.595 ----- ----- ----- ----- ----- RESID 9 (V): -3.188 ----- ----- ----- ----- ----- RESID 10 (Y): -2.253 ----- ----- ----- ----- ----- RESID 11 (G): 4.382 ----- ----- ----- ----- ----- RESID 12 (G): -3.074 ----- ----- ----- ----- ----- RESID 13 (E): -4.206 ----- ----- ----- ----- ----- RESID 14 (I): -4.036 ----- ----- ----- ----- ----- RESID 15 (V): 3.391 ----- ----- ----- ----- ----- RESID 17 (T): -8.639 ----- ----- ----- ----- ----- RESID 18 (R): 0.765 ----- ----- ----- ----- ----- RESID 20 (Y): -5.018 ----- ----- ----- ----- ----- RESID 21 (V): -11.263 ----- ----- ----- ----- ----- RESID 22 (S): -5.285 ----- ----- ----- ----- ----- RESID 23 (I): -0.957 ----- ----- ----- ----- ----- RESID 24 (L): -1.546 ----- ----- ----- ----- ----- RESID 25 (A): -2.411 ----- ----- ----- ----- ----- RESID 26 (E): -1.842 ----- ----- ----- ----- ----- RESID 28 (N): 0.386 ----- ----- ----- ----- ----- RESID 29 (E): 0.607 ----- ----- ----- ----- ----- RESID 30 (N): 2.630 ----- ----- ----- ----- ----- RESID 31 (A): -1.380 ----- ----- ----- ----- ----- RESID 32 (D): 2.713 ----- ----- ----- ----- ----- RESID 36 (G): -2.409 ----- ----- ----- ----- ----- RESID 37 (A): -0.409 ----- ----- ----- ----- ----- RESID 39 (L): -4.106 ----- ----- ----- ----- ----- RESID 41 (K): 0.473 ----- ----- ----- ----- ----- RESID 42 (Y): -0.959 ----- ----- ----- ----- ----- RESID 43 (G): 5.276 ----- ----- ----- ----- ----- RESID 44 (L): -0.937 ----- ----- ----- ----- ----- RESID 45 (E): 3.408 ----- ----- ----- ----- ----- RESID 47 (S): 1.254 ----- ----- ----- ----- ----- RESID 48 (K): 0.872 ----- ----- ----- ----- ----- RESID 49 (D): -4.947 ----- ----- ----- ----- ----- RESID 50 (D): 0.893 ----- ----- ----- ----- ----- RESID 51 (F): 2.627 ----- ----- ----- ----- ----- RESID 52 (I): -1.207 ----- ----- ----- ----- ----- RESID 53 (L): 4.232 ----- ----- ----- ----- ----- RESID 54 (V): 2.999 ----- ----- ----- ----- ----- RESID 55 (E): -4.657 ----- ----- ----- ----- ----- RESID 56 (V): 4.776 ----- ----- ----- ----- ----- RESID 58 (N): -1.567 ----- ----- ----- ----- ----- RESID 61 (D): 1.093 ----- ----- ----- ----- ----- RESID 62 (R): 5.354 ----- ----- ----- ----- ----- RESID 63 (K): 1.511 ----- ----- ----- ----- ----- RESID 64 (S): 2.176 ----- ----- ----- ----- ----- RESID 66 (S): -3.777 ----- ----- ----- ----- ----- RESID 67 (D): 0.640 ----- ----- ----- ----- ----- RESID 68 (L): 4.995 ----- ----- ----- ----- ----- RESID 69 (R): -2.780 ----- ----- ----- ----- ----- RESID 72 (D): -2.581 ----- ----- ----- ----- ----- RESID 73 (G): -2.896 ----- ----- ----- ----- ----- RESID 74 (R): 5.624 ----- ----- ----- ----- ----- RESID 76 (I): 1.955 ----- ----- ----- ----- ----- RESID 79 (T): -9.459 ----- ----- ----- ----- ----- RESID 80 (E): 4.648 ----- ----- ----- ----- ----- RESID 83 (L): -0.969 ----- ----- ----- ----- ----- RESID 84 (F): 1.251 ----- ----- ----- ----- ----- RESID 85 (E): 0.365 ----- ----- ----- ----- ----- RESID 86 (M): -3.097 ----- ----- ----- ----- ----- RESID 87 (T): -5.075 ----- ----- ----- ----- ----- RESID 88 (A): 0.904 ----- ----- ----- ----- ----- RESID 89 (R): -2.256 ----- ----- ----- ----- ----- RESID 90 (S): -0.570 ----- ----- ----- ----- ----- RESID 91 (G): -4.380 ----- ----- ----- ----- ----- RESID 93 (G): 1.928 ----- ----- ----- ----- ----- RESID 94 (E): 0.434 ----- ----- ----- ----- ----- RESID 95 (N): -4.423 ----- ----- ----- ----- ----- RESID 96 (G): -0.429 ----- ----- ----- ----- ----- RESID 97 (F): -2.877 ----- ----- ----- ----- ----- RESID 99 (S): 0.336 ----- ----- ----- ----- ----- RESID 100 (F): 0.618 ----- ----- ----- ----- ----- RESID 101 (L): -2.596 ----- ----- ----- ----- ----- RESID 102 (A): -6.225 ----- ----- ----- ----- ----- RESID 103 (I): -1.102 ----- ----- ----- ----- ----- RESID 105 (R): 0.865 ----- ----- ----- ----- ----- RESID 106 (K): 2.324 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 81 Average Difference: 0.624 +/- 3.492 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 118.536 3.683 RESID 4 (G): N 113.786 113.786 107.837 5.949 RESID 5 (G): N 106.038 106.038 108.182 -2.144 RESID 6 (S): N 113.995 113.995 118.499 -4.504 RESID 7 (L): N 125.521 125.521 127.259 -1.738 RESID 8 (K): N 124.096 124.096 125.399 -1.303 RESID 9 (V): N 123.243 123.243 127.062 -3.819 RESID 10 (Y): N 126.655 126.655 129.321 -2.666 RESID 11 (G): N 119.562 119.562 115.143 4.419 RESID 12 (G): N 107.291 107.291 107.146 0.145 RESID 13 (E): N 119.155 119.155 117.838 1.317 RESID 14 (I): N 115.190 115.190 119.653 -4.463 RESID 15 (V): N 119.949 119.949 118.589 1.360 RESID 17 (T): N 103.164 103.164 109.837 -6.673 RESID 18 (R): N 122.748 122.748 120.197 2.551 RESID 20 (Y): N 110.918 110.918 114.867 -3.949 RESID 21 (V): N 111.879 111.879 120.871 -8.992 RESID 22 (S): N 117.032 117.032 122.009 -4.977 RESID 23 (I): N 117.748 117.748 119.610 -1.862 RESID 24 (L): N 122.397 122.397 123.991 -1.594 RESID 25 (A): N 125.072 125.072 126.813 -1.741 RESID 26 (E): N 119.074 119.074 121.008 -1.934 RESID 28 (N): N 114.485 114.485 112.706 1.779 RESID 29 (E): N 120.745 120.745 121.420 -0.675 RESID 30 (N): N 120.486 120.486 119.002 1.484 RESID 31 (A): N 120.224 120.224 120.722 -0.498 RESID 32 (D): N 121.731 121.731 118.525 3.206 RESID 36 (G): N 104.484 104.484 106.410 -1.926 RESID 37 (A): N 123.947 123.947 124.926 -0.979 RESID 39 (L): N 115.676 115.676 119.777 -4.101 RESID 41 (K): N 118.108 118.108 118.726 -0.618 RESID 42 (Y): N 115.966 115.966 116.078 -0.112 RESID 43 (G): N 109.685 109.685 107.265 2.420 RESID 44 (L): N 119.142 119.142 118.358 0.784 RESID 45 (E): N 123.307 123.307 121.954 1.353 RESID 47 (S): N 116.905 116.905 113.964 2.941 RESID 48 (K): N 120.472 120.472 122.889 -2.417 RESID 49 (D): N 115.031 115.031 115.247 -0.216 RESID 50 (D): N 117.906 117.906 118.287 -0.381 RESID 51 (F): N 118.235 118.235 116.721 1.514 RESID 52 (I): N 113.467 113.467 114.392 -0.925 RESID 53 (L): N 124.787 124.787 120.717 4.070 RESID 54 (V): N 118.428 118.428 116.047 2.381 RESID 55 (E): N 123.152 123.152 127.180 -4.028 RESID 56 (V): N 131.990 131.990 127.967 4.023 RESID 58 (N): N 123.474 123.474 122.178 1.296 RESID 61 (D): N 120.118 120.118 117.960 2.158 RESID 62 (R): N 119.797 119.797 119.802 -0.005 RESID 63 (K): N 120.568 120.568 118.339 2.229 RESID 64 (S): N 115.373 115.373 113.971 1.402 RESID 66 (S): N 114.141 114.141 114.766 -0.625 RESID 67 (D): N 121.092 121.092 120.569 0.523 RESID 68 (L): N 121.631 121.631 114.005 7.626 RESID 69 (R): N 120.955 120.955 121.212 -0.257 RESID 72 (D): N 124.419 124.419 127.402 -2.983 RESID 73 (G): N 106.950 106.950 110.583 -3.633 RESID 74 (R): N 124.041 124.041 122.015 2.026 RESID 76 (I): N 128.174 128.174 126.455 1.719 RESID 79 (T): N 99.761 99.761 112.170 -12.409 RESID 80 (E): N 125.689 125.689 122.154 3.535 RESID 83 (L): N 117.569 117.569 119.086 -1.517 RESID 84 (F): N 120.110 120.110 118.002 2.108 RESID 85 (E): N 118.490 118.490 118.669 -0.179 RESID 86 (M): N 116.913 116.913 119.231 -2.318 RESID 87 (T): N 110.658 110.658 114.390 -3.732 RESID 88 (A): N 125.212 125.212 122.526 2.686 RESID 89 (R): N 116.598 116.598 119.496 -2.898 RESID 90 (S): N 114.753 114.753 112.559 2.194 RESID 91 (G): N 111.130 111.130 112.809 -1.679 RESID 93 (G): N 108.305 108.305 108.039 0.266 RESID 94 (E): N 121.241 121.241 124.216 -2.975 RESID 95 (N): N 117.386 117.386 117.347 0.039 RESID 96 (G): N 107.435 107.435 105.435 2.000 RESID 97 (F): N 119.193 119.193 120.753 -1.560 RESID 99 (S): N 115.030 115.030 113.905 1.125 RESID 100 (F): N 115.861 115.861 117.858 -1.997 RESID 101 (L): N 119.733 119.733 122.052 -2.319 RESID 102 (A): N 123.140 123.140 128.853 -5.713 RESID 103 (I): N 117.964 117.964 119.776 -1.812 RESID 105 (R): N 121.898 121.898 121.560 0.338 RESID 106 (K): N 125.546 125.546 124.103 1.443 N HA C CA CB H RESID 4 (G): 5.949 ----- ----- ----- ----- ----- RESID 5 (G): -2.144 ----- ----- ----- ----- ----- RESID 6 (S): -4.504 ----- ----- ----- ----- ----- RESID 7 (L): -1.738 ----- ----- ----- ----- ----- RESID 8 (K): -1.303 ----- ----- ----- ----- ----- RESID 9 (V): -3.819 ----- ----- ----- ----- ----- RESID 10 (Y): -2.666 ----- ----- ----- ----- ----- RESID 11 (G): 4.419 ----- ----- ----- ----- ----- RESID 12 (G): 0.145 ----- ----- ----- ----- ----- RESID 13 (E): 1.317 ----- ----- ----- ----- ----- RESID 14 (I): -4.463 ----- ----- ----- ----- ----- RESID 15 (V): 1.360 ----- ----- ----- ----- ----- RESID 17 (T): -6.673 ----- ----- ----- ----- ----- RESID 18 (R): 2.551 ----- ----- ----- ----- ----- RESID 20 (Y): -3.949 ----- ----- ----- ----- ----- RESID 21 (V): -8.992 ----- ----- ----- ----- ----- RESID 22 (S): -4.977 ----- ----- ----- ----- ----- RESID 23 (I): -1.862 ----- ----- ----- ----- ----- RESID 24 (L): -1.594 ----- ----- ----- ----- ----- RESID 25 (A): -1.741 ----- ----- ----- ----- ----- RESID 26 (E): -1.934 ----- ----- ----- ----- ----- RESID 28 (N): 1.779 ----- ----- ----- ----- ----- RESID 29 (E): -0.675 ----- ----- ----- ----- ----- RESID 30 (N): 1.484 ----- ----- ----- ----- ----- RESID 31 (A): -0.498 ----- ----- ----- ----- ----- RESID 32 (D): 3.206 ----- ----- ----- ----- ----- RESID 36 (G): -1.926 ----- ----- ----- ----- ----- RESID 37 (A): -0.979 ----- ----- ----- ----- ----- RESID 39 (L): -4.101 ----- ----- ----- ----- ----- RESID 41 (K): -0.618 ----- ----- ----- ----- ----- RESID 42 (Y): -0.112 ----- ----- ----- ----- ----- RESID 43 (G): 2.420 ----- ----- ----- ----- ----- RESID 44 (L): 0.784 ----- ----- ----- ----- ----- RESID 45 (E): 1.353 ----- ----- ----- ----- ----- RESID 47 (S): 2.941 ----- ----- ----- ----- ----- RESID 48 (K): -2.417 ----- ----- ----- ----- ----- RESID 49 (D): -0.216 ----- ----- ----- ----- ----- RESID 50 (D): -0.381 ----- ----- ----- ----- ----- RESID 51 (F): 1.514 ----- ----- ----- ----- ----- RESID 52 (I): -0.925 ----- ----- ----- ----- ----- RESID 53 (L): 4.070 ----- ----- ----- ----- ----- RESID 54 (V): 2.381 ----- ----- ----- ----- ----- RESID 55 (E): -4.028 ----- ----- ----- ----- ----- RESID 56 (V): 4.023 ----- ----- ----- ----- ----- RESID 58 (N): 1.296 ----- ----- ----- ----- ----- RESID 61 (D): 2.158 ----- ----- ----- ----- ----- RESID 62 (R): -0.005 ----- ----- ----- ----- ----- RESID 63 (K): 2.229 ----- ----- ----- ----- ----- RESID 64 (S): 1.402 ----- ----- ----- ----- ----- RESID 66 (S): -0.625 ----- ----- ----- ----- ----- RESID 67 (D): 0.523 ----- ----- ----- ----- ----- RESID 68 (L): 7.626 ----- ----- ----- ----- ----- RESID 69 (R): -0.257 ----- ----- ----- ----- ----- RESID 72 (D): -2.983 ----- ----- ----- ----- ----- RESID 73 (G): -3.633 ----- ----- ----- ----- ----- RESID 74 (R): 2.026 ----- ----- ----- ----- ----- RESID 76 (I): 1.719 ----- ----- ----- ----- ----- RESID 79 (T): -12.409 ----- ----- ----- ----- ----- RESID 80 (E): 3.535 ----- ----- ----- ----- ----- RESID 83 (L): -1.517 ----- ----- ----- ----- ----- RESID 84 (F): 2.108 ----- ----- ----- ----- ----- RESID 85 (E): -0.179 ----- ----- ----- ----- ----- RESID 86 (M): -2.318 ----- ----- ----- ----- ----- RESID 87 (T): -3.732 ----- ----- ----- ----- ----- RESID 88 (A): 2.686 ----- ----- ----- ----- ----- RESID 89 (R): -2.898 ----- ----- ----- ----- ----- RESID 90 (S): 2.194 ----- ----- ----- ----- ----- RESID 91 (G): -1.679 ----- ----- ----- ----- ----- RESID 93 (G): 0.266 ----- ----- ----- ----- ----- RESID 94 (E): -2.975 ----- ----- ----- ----- ----- RESID 95 (N): 0.039 ----- ----- ----- ----- ----- RESID 96 (G): 2.000 ----- ----- ----- ----- ----- RESID 97 (F): -1.560 ----- ----- ----- ----- ----- RESID 99 (S): 1.125 ----- ----- ----- ----- ----- RESID 100 (F): -1.997 ----- ----- ----- ----- ----- RESID 101 (L): -2.319 ----- ----- ----- ----- ----- RESID 102 (A): -5.713 ----- ----- ----- ----- ----- RESID 103 (I): -1.812 ----- ----- ----- ----- ----- RESID 105 (R): 0.338 ----- ----- ----- ----- ----- RESID 106 (K): 1.443 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 81 Average Difference: 0.466 +/- 3.184 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.468 1.751 RESID 4 (G): N 113.786 113.786 107.875 5.911 RESID 5 (G): N 106.038 106.038 108.251 -2.213 RESID 6 (S): N 113.995 113.995 115.841 -1.846 RESID 7 (L): N 125.521 125.521 122.401 3.120 RESID 8 (K): N 124.096 124.096 125.162 -1.066 RESID 9 (V): N 123.243 123.243 126.374 -3.131 RESID 10 (Y): N 126.655 126.655 128.057 -1.402 RESID 11 (G): N 119.562 119.562 114.207 5.355 RESID 12 (G): N 107.291 107.291 109.503 -2.212 RESID 13 (E): N 119.155 119.155 119.060 0.095 RESID 14 (I): N 115.190 115.190 118.106 -2.916 RESID 15 (V): N 119.949 119.949 119.043 0.906 RESID 17 (T): N 103.164 103.164 111.280 -8.116 RESID 18 (R): N 122.748 122.748 121.271 1.477 RESID 20 (Y): N 110.918 110.918 115.400 -4.482 RESID 21 (V): N 111.879 111.879 121.259 -9.380 RESID 22 (S): N 117.032 117.032 120.491 -3.459 RESID 23 (I): N 117.748 117.748 117.101 0.647 RESID 24 (L): N 122.397 122.397 125.019 -2.622 RESID 25 (A): N 125.072 125.072 128.699 -3.627 RESID 26 (E): N 119.074 119.074 119.787 -0.713 RESID 28 (N): N 114.485 114.485 114.164 0.321 RESID 29 (E): N 120.745 120.745 120.322 0.423 RESID 30 (N): N 120.486 120.486 118.971 1.515 RESID 31 (A): N 120.224 120.224 120.627 -0.403 RESID 32 (D): N 121.731 121.731 118.713 3.018 RESID 36 (G): N 104.484 104.484 106.245 -1.761 RESID 37 (A): N 123.947 123.947 125.149 -1.202 RESID 39 (L): N 115.676 115.676 120.315 -4.639 RESID 41 (K): N 118.108 118.108 118.152 -0.044 RESID 42 (Y): N 115.966 115.966 115.908 0.058 RESID 43 (G): N 109.685 109.685 106.698 2.987 RESID 44 (L): N 119.142 119.142 118.781 0.361 RESID 45 (E): N 123.307 123.307 122.158 1.149 RESID 47 (S): N 116.905 116.905 114.562 2.343 RESID 48 (K): N 120.472 120.472 123.420 -2.948 RESID 49 (D): N 115.031 115.031 116.878 -1.847 RESID 50 (D): N 117.906 117.906 116.577 1.329 RESID 51 (F): N 118.235 118.235 116.834 1.401 RESID 52 (I): N 113.467 113.467 114.360 -0.893 RESID 53 (L): N 124.787 124.787 120.773 4.014 RESID 54 (V): N 118.428 118.428 115.471 2.957 RESID 55 (E): N 123.152 123.152 126.693 -3.541 RESID 56 (V): N 131.990 131.990 127.707 4.283 RESID 58 (N): N 123.474 123.474 124.067 -0.593 RESID 61 (D): N 120.118 120.118 125.132 -5.014 RESID 62 (R): N 119.797 119.797 114.615 5.182 RESID 63 (K): N 120.568 120.568 120.285 0.283 RESID 64 (S): N 115.373 115.373 114.795 0.578 RESID 66 (S): N 114.141 114.141 113.205 0.936 RESID 67 (D): N 121.092 121.092 118.750 2.342 RESID 68 (L): N 121.631 121.631 114.290 7.341 RESID 69 (R): N 120.955 120.955 119.062 1.893 RESID 72 (D): N 124.419 124.419 127.450 -3.031 RESID 73 (G): N 106.950 106.950 106.390 0.560 RESID 74 (R): N 124.041 124.041 120.743 3.298 RESID 76 (I): N 128.174 128.174 126.313 1.861 RESID 79 (T): N 99.761 99.761 107.203 -7.442 RESID 80 (E): N 125.689 125.689 121.153 4.536 RESID 83 (L): N 117.569 117.569 118.811 -1.242 RESID 84 (F): N 120.110 120.110 118.275 1.835 RESID 85 (E): N 118.490 118.490 118.936 -0.446 RESID 86 (M): N 116.913 116.913 118.538 -1.625 RESID 87 (T): N 110.658 110.658 115.509 -4.851 RESID 88 (A): N 125.212 125.212 125.295 -0.083 RESID 89 (R): N 116.598 116.598 116.311 0.287 RESID 90 (S): N 114.753 114.753 114.678 0.075 RESID 91 (G): N 111.130 111.130 107.737 3.393 RESID 93 (G): N 108.305 108.305 108.660 -0.355 RESID 94 (E): N 121.241 121.241 118.914 2.327 RESID 95 (N): N 117.386 117.386 119.946 -2.560 RESID 96 (G): N 107.435 107.435 111.192 -3.757 RESID 97 (F): N 119.193 119.193 121.144 -1.951 RESID 99 (S): N 115.030 115.030 114.281 0.749 RESID 100 (F): N 115.861 115.861 114.958 0.903 RESID 101 (L): N 119.733 119.733 122.812 -3.079 RESID 102 (A): N 123.140 123.140 128.695 -5.555 RESID 103 (I): N 117.964 117.964 118.999 -1.035 RESID 105 (R): N 121.898 121.898 120.919 0.979 RESID 106 (K): N 125.546 125.546 126.019 -0.473 N HA C CA CB H RESID 4 (G): 5.911 ----- ----- ----- ----- ----- RESID 5 (G): -2.213 ----- ----- ----- ----- ----- RESID 6 (S): -1.846 ----- ----- ----- ----- ----- RESID 7 (L): 3.120 ----- ----- ----- ----- ----- RESID 8 (K): -1.066 ----- ----- ----- ----- ----- RESID 9 (V): -3.131 ----- ----- ----- ----- ----- RESID 10 (Y): -1.402 ----- ----- ----- ----- ----- RESID 11 (G): 5.355 ----- ----- ----- ----- ----- RESID 12 (G): -2.212 ----- ----- ----- ----- ----- RESID 13 (E): 0.095 ----- ----- ----- ----- ----- RESID 14 (I): -2.916 ----- ----- ----- ----- ----- RESID 15 (V): 0.906 ----- ----- ----- ----- ----- RESID 17 (T): -8.116 ----- ----- ----- ----- ----- RESID 18 (R): 1.477 ----- ----- ----- ----- ----- RESID 20 (Y): -4.482 ----- ----- ----- ----- ----- RESID 21 (V): -9.380 ----- ----- ----- ----- ----- RESID 22 (S): -3.459 ----- ----- ----- ----- ----- RESID 23 (I): 0.647 ----- ----- ----- ----- ----- RESID 24 (L): -2.622 ----- ----- ----- ----- ----- RESID 25 (A): -3.627 ----- ----- ----- ----- ----- RESID 26 (E): -0.713 ----- ----- ----- ----- ----- RESID 28 (N): 0.321 ----- ----- ----- ----- ----- RESID 29 (E): 0.423 ----- ----- ----- ----- ----- RESID 30 (N): 1.515 ----- ----- ----- ----- ----- RESID 31 (A): -0.403 ----- ----- ----- ----- ----- RESID 32 (D): 3.018 ----- ----- ----- ----- ----- RESID 36 (G): -1.761 ----- ----- ----- ----- ----- RESID 37 (A): -1.202 ----- ----- ----- ----- ----- RESID 39 (L): -4.639 ----- ----- ----- ----- ----- RESID 41 (K): -0.044 ----- ----- ----- ----- ----- RESID 42 (Y): 0.058 ----- ----- ----- ----- ----- RESID 43 (G): 2.987 ----- ----- ----- ----- ----- RESID 44 (L): 0.361 ----- ----- ----- ----- ----- RESID 45 (E): 1.149 ----- ----- ----- ----- ----- RESID 47 (S): 2.343 ----- ----- ----- ----- ----- RESID 48 (K): -2.948 ----- ----- ----- ----- ----- RESID 49 (D): -1.847 ----- ----- ----- ----- ----- RESID 50 (D): 1.329 ----- ----- ----- ----- ----- RESID 51 (F): 1.401 ----- ----- ----- ----- ----- RESID 52 (I): -0.893 ----- ----- ----- ----- ----- RESID 53 (L): 4.014 ----- ----- ----- ----- ----- RESID 54 (V): 2.957 ----- ----- ----- ----- ----- RESID 55 (E): -3.541 ----- ----- ----- ----- ----- RESID 56 (V): 4.283 ----- ----- ----- ----- ----- RESID 58 (N): -0.593 ----- ----- ----- ----- ----- RESID 61 (D): -5.014 ----- ----- ----- ----- ----- RESID 62 (R): 5.182 ----- ----- ----- ----- ----- RESID 63 (K): 0.283 ----- ----- ----- ----- ----- RESID 64 (S): 0.578 ----- ----- ----- ----- ----- RESID 66 (S): 0.936 ----- ----- ----- ----- ----- RESID 67 (D): 2.342 ----- ----- ----- ----- ----- RESID 68 (L): 7.341 ----- ----- ----- ----- ----- RESID 69 (R): 1.893 ----- ----- ----- ----- ----- RESID 72 (D): -3.031 ----- ----- ----- ----- ----- RESID 73 (G): 0.560 ----- ----- ----- ----- ----- RESID 74 (R): 3.298 ----- ----- ----- ----- ----- RESID 76 (I): 1.861 ----- ----- ----- ----- ----- RESID 79 (T): -7.442 ----- ----- ----- ----- ----- RESID 80 (E): 4.536 ----- ----- ----- ----- ----- RESID 83 (L): -1.242 ----- ----- ----- ----- ----- RESID 84 (F): 1.835 ----- ----- ----- ----- ----- RESID 85 (E): -0.446 ----- ----- ----- ----- ----- RESID 86 (M): -1.625 ----- ----- ----- ----- ----- RESID 87 (T): -4.851 ----- ----- ----- ----- ----- RESID 88 (A): -0.083 ----- ----- ----- ----- ----- RESID 89 (R): 0.287 ----- ----- ----- ----- ----- RESID 90 (S): 0.075 ----- ----- ----- ----- ----- RESID 91 (G): 3.393 ----- ----- ----- ----- ----- RESID 93 (G): -0.355 ----- ----- ----- ----- ----- RESID 94 (E): 2.327 ----- ----- ----- ----- ----- RESID 95 (N): -2.560 ----- ----- ----- ----- ----- RESID 96 (G): -3.757 ----- ----- ----- ----- ----- RESID 97 (F): -1.951 ----- ----- ----- ----- ----- RESID 99 (S): 0.749 ----- ----- ----- ----- ----- RESID 100 (F): 0.903 ----- ----- ----- ----- ----- RESID 101 (L): -3.079 ----- ----- ----- ----- ----- RESID 102 (A): -5.555 ----- ----- ----- ----- ----- RESID 103 (I): -1.035 ----- ----- ----- ----- ----- RESID 105 (R): 0.979 ----- ----- ----- ----- ----- RESID 106 (K): -0.473 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 81 Average Difference: 0.281 +/- 3.110 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 124.590 -2.371 RESID 4 (G): N 113.786 113.786 105.423 8.363 RESID 5 (G): N 106.038 106.038 110.424 -4.386 RESID 6 (S): N 113.995 113.995 119.596 -5.601 RESID 7 (L): N 125.521 125.521 125.123 0.398 RESID 8 (K): N 124.096 124.096 124.800 -0.704 RESID 9 (V): N 123.243 123.243 127.792 -4.549 RESID 10 (Y): N 126.655 126.655 129.179 -2.524 RESID 11 (G): N 119.562 119.562 113.818 5.744 RESID 12 (G): N 107.291 107.291 109.320 -2.029 RESID 13 (E): N 119.155 119.155 119.143 0.012 RESID 14 (I): N 115.190 115.190 116.990 -1.800 RESID 15 (V): N 119.949 119.949 117.239 2.710 RESID 17 (T): N 103.164 103.164 111.697 -8.533 RESID 18 (R): N 122.748 122.748 121.359 1.389 RESID 20 (Y): N 110.918 110.918 115.412 -4.494 RESID 21 (V): N 111.879 111.879 121.388 -9.509 RESID 22 (S): N 117.032 117.032 120.377 -3.345 RESID 23 (I): N 117.748 117.748 118.584 -0.836 RESID 24 (L): N 122.397 122.397 125.094 -2.697 RESID 25 (A): N 125.072 125.072 129.193 -4.121 RESID 26 (E): N 119.074 119.074 120.625 -1.551 RESID 28 (N): N 114.485 114.485 114.683 -0.198 RESID 29 (E): N 120.745 120.745 120.890 -0.145 RESID 30 (N): N 120.486 120.486 119.253 1.233 RESID 31 (A): N 120.224 120.224 122.091 -1.867 RESID 32 (D): N 121.731 121.731 118.615 3.116 RESID 36 (G): N 104.484 104.484 106.192 -1.708 RESID 37 (A): N 123.947 123.947 124.295 -0.348 RESID 39 (L): N 115.676 115.676 120.462 -4.786 RESID 41 (K): N 118.108 118.108 118.292 -0.184 RESID 42 (Y): N 115.966 115.966 115.932 0.034 RESID 43 (G): N 109.685 109.685 106.989 2.696 RESID 44 (L): N 119.142 119.142 117.708 1.434 RESID 45 (E): N 123.307 123.307 121.459 1.848 RESID 47 (S): N 116.905 116.905 115.317 1.588 RESID 48 (K): N 120.472 120.472 118.558 1.914 RESID 49 (D): N 115.031 115.031 120.316 -5.285 RESID 50 (D): N 117.906 117.906 116.509 1.397 RESID 51 (F): N 118.235 118.235 116.024 2.211 RESID 52 (I): N 113.467 113.467 115.035 -1.568 RESID 53 (L): N 124.787 124.787 120.399 4.388 RESID 54 (V): N 118.428 118.428 115.278 3.150 RESID 55 (E): N 123.152 123.152 126.873 -3.721 RESID 56 (V): N 131.990 131.990 126.666 5.324 RESID 58 (N): N 123.474 123.474 121.168 2.306 RESID 61 (D): N 120.118 120.118 116.644 3.474 RESID 62 (R): N 119.797 119.797 117.651 2.146 RESID 63 (K): N 120.568 120.568 117.425 3.143 RESID 64 (S): N 115.373 115.373 113.262 2.111 RESID 66 (S): N 114.141 114.141 114.885 -0.744 RESID 67 (D): N 121.092 121.092 119.427 1.665 RESID 68 (L): N 121.631 121.631 120.781 0.850 RESID 69 (R): N 120.955 120.955 117.862 3.093 RESID 72 (D): N 124.419 124.419 120.973 3.446 RESID 73 (G): N 106.950 106.950 107.750 -0.800 RESID 74 (R): N 124.041 124.041 119.249 4.792 RESID 76 (I): N 128.174 128.174 126.333 1.841 RESID 79 (T): N 99.761 99.761 111.910 -12.149 RESID 80 (E): N 125.689 125.689 121.773 3.916 RESID 83 (L): N 117.569 117.569 118.604 -1.035 RESID 84 (F): N 120.110 120.110 117.499 2.611 RESID 85 (E): N 118.490 118.490 119.178 -0.688 RESID 86 (M): N 116.913 116.913 119.552 -2.639 RESID 87 (T): N 110.658 110.658 114.895 -4.237 RESID 88 (A): N 125.212 125.212 124.094 1.118 RESID 89 (R): N 116.598 116.598 117.916 -1.318 RESID 90 (S): N 114.753 114.753 115.499 -0.746 RESID 91 (G): N 111.130 111.130 109.895 1.235 RESID 93 (G): N 108.305 108.305 111.115 -2.810 RESID 94 (E): N 121.241 121.241 118.126 3.115 RESID 95 (N): N 117.386 117.386 118.247 -0.861 RESID 96 (G): N 107.435 107.435 106.670 0.765 RESID 97 (F): N 119.193 119.193 118.002 1.191 RESID 99 (S): N 115.030 115.030 113.019 2.011 RESID 100 (F): N 115.861 115.861 115.169 0.692 RESID 101 (L): N 119.733 119.733 122.228 -2.495 RESID 102 (A): N 123.140 123.140 127.971 -4.831 RESID 103 (I): N 117.964 117.964 119.058 -1.094 RESID 105 (R): N 121.898 121.898 128.074 -6.176 RESID 106 (K): N 125.546 125.546 126.883 -1.337 N HA C CA CB H RESID 4 (G): 8.363 ----- ----- ----- ----- ----- RESID 5 (G): -4.386 ----- ----- ----- ----- ----- RESID 6 (S): -5.601 ----- ----- ----- ----- ----- RESID 7 (L): 0.398 ----- ----- ----- ----- ----- RESID 8 (K): -0.704 ----- ----- ----- ----- ----- RESID 9 (V): -4.549 ----- ----- ----- ----- ----- RESID 10 (Y): -2.524 ----- ----- ----- ----- ----- RESID 11 (G): 5.744 ----- ----- ----- ----- ----- RESID 12 (G): -2.029 ----- ----- ----- ----- ----- RESID 13 (E): 0.012 ----- ----- ----- ----- ----- RESID 14 (I): -1.800 ----- ----- ----- ----- ----- RESID 15 (V): 2.710 ----- ----- ----- ----- ----- RESID 17 (T): -8.533 ----- ----- ----- ----- ----- RESID 18 (R): 1.389 ----- ----- ----- ----- ----- RESID 20 (Y): -4.494 ----- ----- ----- ----- ----- RESID 21 (V): -9.509 ----- ----- ----- ----- ----- RESID 22 (S): -3.345 ----- ----- ----- ----- ----- RESID 23 (I): -0.836 ----- ----- ----- ----- ----- RESID 24 (L): -2.697 ----- ----- ----- ----- ----- RESID 25 (A): -4.121 ----- ----- ----- ----- ----- RESID 26 (E): -1.551 ----- ----- ----- ----- ----- RESID 28 (N): -0.198 ----- ----- ----- ----- ----- RESID 29 (E): -0.145 ----- ----- ----- ----- ----- RESID 30 (N): 1.233 ----- ----- ----- ----- ----- RESID 31 (A): -1.867 ----- ----- ----- ----- ----- RESID 32 (D): 3.116 ----- ----- ----- ----- ----- RESID 36 (G): -1.708 ----- ----- ----- ----- ----- RESID 37 (A): -0.348 ----- ----- ----- ----- ----- RESID 39 (L): -4.786 ----- ----- ----- ----- ----- RESID 41 (K): -0.184 ----- ----- ----- ----- ----- RESID 42 (Y): 0.034 ----- ----- ----- ----- ----- RESID 43 (G): 2.696 ----- ----- ----- ----- ----- RESID 44 (L): 1.434 ----- ----- ----- ----- ----- RESID 45 (E): 1.848 ----- ----- ----- ----- ----- RESID 47 (S): 1.588 ----- ----- ----- ----- ----- RESID 48 (K): 1.914 ----- ----- ----- ----- ----- RESID 49 (D): -5.285 ----- ----- ----- ----- ----- RESID 50 (D): 1.397 ----- ----- ----- ----- ----- RESID 51 (F): 2.211 ----- ----- ----- ----- ----- RESID 52 (I): -1.568 ----- ----- ----- ----- ----- RESID 53 (L): 4.388 ----- ----- ----- ----- ----- RESID 54 (V): 3.150 ----- ----- ----- ----- ----- RESID 55 (E): -3.721 ----- ----- ----- ----- ----- RESID 56 (V): 5.324 ----- ----- ----- ----- ----- RESID 58 (N): 2.306 ----- ----- ----- ----- ----- RESID 61 (D): 3.474 ----- ----- ----- ----- ----- RESID 62 (R): 2.146 ----- ----- ----- ----- ----- RESID 63 (K): 3.143 ----- ----- ----- ----- ----- RESID 64 (S): 2.111 ----- ----- ----- ----- ----- RESID 66 (S): -0.744 ----- ----- ----- ----- ----- RESID 67 (D): 1.665 ----- ----- ----- ----- ----- RESID 68 (L): 0.850 ----- ----- ----- ----- ----- RESID 69 (R): 3.093 ----- ----- ----- ----- ----- RESID 72 (D): 3.446 ----- ----- ----- ----- ----- RESID 73 (G): -0.800 ----- ----- ----- ----- ----- RESID 74 (R): 4.792 ----- ----- ----- ----- ----- RESID 76 (I): 1.841 ----- ----- ----- ----- ----- RESID 79 (T): -12.149 ----- ----- ----- ----- ----- RESID 80 (E): 3.916 ----- ----- ----- ----- ----- RESID 83 (L): -1.035 ----- ----- ----- ----- ----- RESID 84 (F): 2.611 ----- ----- ----- ----- ----- RESID 85 (E): -0.688 ----- ----- ----- ----- ----- RESID 86 (M): -2.639 ----- ----- ----- ----- ----- RESID 87 (T): -4.237 ----- ----- ----- ----- ----- RESID 88 (A): 1.118 ----- ----- ----- ----- ----- RESID 89 (R): -1.318 ----- ----- ----- ----- ----- RESID 90 (S): -0.746 ----- ----- ----- ----- ----- RESID 91 (G): 1.235 ----- ----- ----- ----- ----- RESID 93 (G): -2.810 ----- ----- ----- ----- ----- RESID 94 (E): 3.115 ----- ----- ----- ----- ----- RESID 95 (N): -0.861 ----- ----- ----- ----- ----- RESID 96 (G): 0.765 ----- ----- ----- ----- ----- RESID 97 (F): 1.191 ----- ----- ----- ----- ----- RESID 99 (S): 2.011 ----- ----- ----- ----- ----- RESID 100 (F): 0.692 ----- ----- ----- ----- ----- RESID 101 (L): -2.495 ----- ----- ----- ----- ----- RESID 102 (A): -4.831 ----- ----- ----- ----- ----- RESID 103 (I): -1.094 ----- ----- ----- ----- ----- RESID 105 (R): -6.176 ----- ----- ----- ----- ----- RESID 106 (K): -1.337 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 81 Average Difference: 0.350 +/- 3.481 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.395 1.824 RESID 4 (G): N 113.786 113.786 113.302 0.484 RESID 5 (G): N 106.038 106.038 107.417 -1.379 RESID 6 (S): N 113.995 113.995 117.994 -3.999 RESID 7 (L): N 125.521 125.521 124.448 1.073 RESID 8 (K): N 124.096 124.096 125.334 -1.238 RESID 9 (V): N 123.243 123.243 125.065 -1.822 RESID 10 (Y): N 126.655 126.655 129.794 -3.139 RESID 11 (G): N 119.562 119.562 114.575 4.987 RESID 12 (G): N 107.291 107.291 109.273 -1.982 RESID 13 (E): N 119.155 119.155 118.956 0.199 RESID 14 (I): N 115.190 115.190 117.716 -2.526 RESID 15 (V): N 119.949 119.949 117.744 2.205 RESID 17 (T): N 103.164 103.164 110.554 -7.390 RESID 18 (R): N 122.748 122.748 121.766 0.982 RESID 20 (Y): N 110.918 110.918 115.157 -4.239 RESID 21 (V): N 111.879 111.879 121.484 -9.605 RESID 22 (S): N 117.032 117.032 121.599 -4.567 RESID 23 (I): N 117.748 117.748 120.399 -2.651 RESID 24 (L): N 122.397 122.397 121.708 0.689 RESID 25 (A): N 125.072 125.072 125.823 -0.751 RESID 26 (E): N 119.074 119.074 118.527 0.547 RESID 28 (N): N 114.485 114.485 119.461 -4.976 RESID 29 (E): N 120.745 120.745 119.503 1.242 RESID 30 (N): N 120.486 120.486 120.360 0.126 RESID 31 (A): N 120.224 120.224 122.129 -1.905 RESID 32 (D): N 121.731 121.731 119.161 2.570 RESID 36 (G): N 104.484 104.484 106.859 -2.375 RESID 37 (A): N 123.947 123.947 124.322 -0.375 RESID 39 (L): N 115.676 115.676 119.965 -4.289 RESID 41 (K): N 118.108 118.108 117.465 0.643 RESID 42 (Y): N 115.966 115.966 114.990 0.976 RESID 43 (G): N 109.685 109.685 106.767 2.918 RESID 44 (L): N 119.142 119.142 118.531 0.611 RESID 45 (E): N 123.307 123.307 122.074 1.233 RESID 47 (S): N 116.905 116.905 113.292 3.613 RESID 48 (K): N 120.472 120.472 123.232 -2.760 RESID 49 (D): N 115.031 115.031 116.502 -1.471 RESID 50 (D): N 117.906 117.906 116.464 1.442 RESID 51 (F): N 118.235 118.235 117.382 0.853 RESID 52 (I): N 113.467 113.467 114.352 -0.885 RESID 53 (L): N 124.787 124.787 120.041 4.746 RESID 54 (V): N 118.428 118.428 114.319 4.109 RESID 55 (E): N 123.152 123.152 123.014 0.138 RESID 56 (V): N 131.990 131.990 126.252 5.738 RESID 58 (N): N 123.474 123.474 117.467 6.007 RESID 61 (D): N 120.118 120.118 118.423 1.695 RESID 62 (R): N 119.797 119.797 117.227 2.570 RESID 63 (K): N 120.568 120.568 118.154 2.414 RESID 64 (S): N 115.373 115.373 116.958 -1.585 RESID 66 (S): N 114.141 114.141 109.786 4.355 RESID 67 (D): N 121.092 121.092 118.865 2.227 RESID 68 (L): N 121.631 121.631 118.045 3.586 RESID 69 (R): N 120.955 120.955 119.103 1.852 RESID 72 (D): N 124.419 124.419 127.618 -3.199 RESID 73 (G): N 106.950 106.950 107.006 -0.056 RESID 74 (R): N 124.041 124.041 121.802 2.239 RESID 76 (I): N 128.174 128.174 126.032 2.142 RESID 79 (T): N 99.761 99.761 108.312 -8.551 RESID 80 (E): N 125.689 125.689 121.419 4.270 RESID 83 (L): N 117.569 117.569 119.598 -2.029 RESID 84 (F): N 120.110 120.110 118.090 2.020 RESID 85 (E): N 118.490 118.490 119.331 -0.841 RESID 86 (M): N 116.913 116.913 117.973 -1.060 RESID 87 (T): N 110.658 110.658 112.696 -2.038 RESID 88 (A): N 125.212 125.212 125.608 -0.396 RESID 89 (R): N 116.598 116.598 117.855 -1.257 RESID 90 (S): N 114.753 114.753 113.193 1.560 RESID 91 (G): N 111.130 111.130 106.606 4.524 RESID 93 (G): N 108.305 108.305 109.658 -1.353 RESID 94 (E): N 121.241 121.241 122.964 -1.723 RESID 95 (N): N 117.386 117.386 119.480 -2.094 RESID 96 (G): N 107.435 107.435 105.145 2.290 RESID 97 (F): N 119.193 119.193 121.846 -2.653 RESID 99 (S): N 115.030 115.030 114.223 0.807 RESID 100 (F): N 115.861 115.861 117.550 -1.689 RESID 101 (L): N 119.733 119.733 122.604 -2.871 RESID 102 (A): N 123.140 123.140 128.859 -5.719 RESID 103 (I): N 117.964 117.964 120.379 -2.415 RESID 105 (R): N 121.898 121.898 121.180 0.718 RESID 106 (K): N 125.546 125.546 124.853 0.693 N HA C CA CB H RESID 4 (G): 0.484 ----- ----- ----- ----- ----- RESID 5 (G): -1.379 ----- ----- ----- ----- ----- RESID 6 (S): -3.999 ----- ----- ----- ----- ----- RESID 7 (L): 1.073 ----- ----- ----- ----- ----- RESID 8 (K): -1.238 ----- ----- ----- ----- ----- RESID 9 (V): -1.822 ----- ----- ----- ----- ----- RESID 10 (Y): -3.139 ----- ----- ----- ----- ----- RESID 11 (G): 4.987 ----- ----- ----- ----- ----- RESID 12 (G): -1.982 ----- ----- ----- ----- ----- RESID 13 (E): 0.199 ----- ----- ----- ----- ----- RESID 14 (I): -2.526 ----- ----- ----- ----- ----- RESID 15 (V): 2.205 ----- ----- ----- ----- ----- RESID 17 (T): -7.390 ----- ----- ----- ----- ----- RESID 18 (R): 0.982 ----- ----- ----- ----- ----- RESID 20 (Y): -4.239 ----- ----- ----- ----- ----- RESID 21 (V): -9.605 ----- ----- ----- ----- ----- RESID 22 (S): -4.567 ----- ----- ----- ----- ----- RESID 23 (I): -2.651 ----- ----- ----- ----- ----- RESID 24 (L): 0.689 ----- ----- ----- ----- ----- RESID 25 (A): -0.751 ----- ----- ----- ----- ----- RESID 26 (E): 0.547 ----- ----- ----- ----- ----- RESID 28 (N): -4.976 ----- ----- ----- ----- ----- RESID 29 (E): 1.242 ----- ----- ----- ----- ----- RESID 30 (N): 0.126 ----- ----- ----- ----- ----- RESID 31 (A): -1.905 ----- ----- ----- ----- ----- RESID 32 (D): 2.570 ----- ----- ----- ----- ----- RESID 36 (G): -2.375 ----- ----- ----- ----- ----- RESID 37 (A): -0.375 ----- ----- ----- ----- ----- RESID 39 (L): -4.289 ----- ----- ----- ----- ----- RESID 41 (K): 0.643 ----- ----- ----- ----- ----- RESID 42 (Y): 0.976 ----- ----- ----- ----- ----- RESID 43 (G): 2.918 ----- ----- ----- ----- ----- RESID 44 (L): 0.611 ----- ----- ----- ----- ----- RESID 45 (E): 1.233 ----- ----- ----- ----- ----- RESID 47 (S): 3.613 ----- ----- ----- ----- ----- RESID 48 (K): -2.760 ----- ----- ----- ----- ----- RESID 49 (D): -1.471 ----- ----- ----- ----- ----- RESID 50 (D): 1.442 ----- ----- ----- ----- ----- RESID 51 (F): 0.853 ----- ----- ----- ----- ----- RESID 52 (I): -0.885 ----- ----- ----- ----- ----- RESID 53 (L): 4.746 ----- ----- ----- ----- ----- RESID 54 (V): 4.109 ----- ----- ----- ----- ----- RESID 55 (E): 0.138 ----- ----- ----- ----- ----- RESID 56 (V): 5.738 ----- ----- ----- ----- ----- RESID 58 (N): 6.007 ----- ----- ----- ----- ----- RESID 61 (D): 1.695 ----- ----- ----- ----- ----- RESID 62 (R): 2.570 ----- ----- ----- ----- ----- RESID 63 (K): 2.414 ----- ----- ----- ----- ----- RESID 64 (S): -1.585 ----- ----- ----- ----- ----- RESID 66 (S): 4.355 ----- ----- ----- ----- ----- RESID 67 (D): 2.227 ----- ----- ----- ----- ----- RESID 68 (L): 3.586 ----- ----- ----- ----- ----- RESID 69 (R): 1.852 ----- ----- ----- ----- ----- RESID 72 (D): -3.199 ----- ----- ----- ----- ----- RESID 73 (G): -0.056 ----- ----- ----- ----- ----- RESID 74 (R): 2.239 ----- ----- ----- ----- ----- RESID 76 (I): 2.142 ----- ----- ----- ----- ----- RESID 79 (T): -8.551 ----- ----- ----- ----- ----- RESID 80 (E): 4.270 ----- ----- ----- ----- ----- RESID 83 (L): -2.029 ----- ----- ----- ----- ----- RESID 84 (F): 2.020 ----- ----- ----- ----- ----- RESID 85 (E): -0.841 ----- ----- ----- ----- ----- RESID 86 (M): -1.060 ----- ----- ----- ----- ----- RESID 87 (T): -2.038 ----- ----- ----- ----- ----- RESID 88 (A): -0.396 ----- ----- ----- ----- ----- RESID 89 (R): -1.257 ----- ----- ----- ----- ----- RESID 90 (S): 1.560 ----- ----- ----- ----- ----- RESID 91 (G): 4.524 ----- ----- ----- ----- ----- RESID 93 (G): -1.353 ----- ----- ----- ----- ----- RESID 94 (E): -1.723 ----- ----- ----- ----- ----- RESID 95 (N): -2.094 ----- ----- ----- ----- ----- RESID 96 (G): 2.290 ----- ----- ----- ----- ----- RESID 97 (F): -2.653 ----- ----- ----- ----- ----- RESID 99 (S): 0.807 ----- ----- ----- ----- ----- RESID 100 (F): -1.689 ----- ----- ----- ----- ----- RESID 101 (L): -2.871 ----- ----- ----- ----- ----- RESID 102 (A): -5.719 ----- ----- ----- ----- ----- RESID 103 (I): -2.415 ----- ----- ----- ----- ----- RESID 105 (R): 0.718 ----- ----- ----- ----- ----- RESID 106 (K): 0.693 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 81 Average Difference: 0.197 +/- 3.077 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.848 1.371 RESID 4 (G): N 113.786 113.786 111.429 2.357 RESID 5 (G): N 106.038 106.038 106.937 -0.899 RESID 6 (S): N 113.995 113.995 117.671 -3.676 RESID 7 (L): N 125.521 125.521 124.691 0.830 RESID 8 (K): N 124.096 124.096 125.099 -1.003 RESID 9 (V): N 123.243 123.243 127.317 -4.074 RESID 10 (Y): N 126.655 126.655 129.037 -2.382 RESID 11 (G): N 119.562 119.562 115.175 4.387 RESID 12 (G): N 107.291 107.291 106.829 0.462 RESID 13 (E): N 119.155 119.155 118.786 0.369 RESID 14 (I): N 115.190 115.190 119.908 -4.718 RESID 15 (V): N 119.949 119.949 112.594 7.355 RESID 17 (T): N 103.164 103.164 110.048 -6.884 RESID 18 (R): N 122.748 122.748 120.478 2.270 RESID 20 (Y): N 110.918 110.918 114.803 -3.885 RESID 21 (V): N 111.879 111.879 121.503 -9.624 RESID 22 (S): N 117.032 117.032 121.584 -4.552 RESID 23 (I): N 117.748 117.748 119.110 -1.362 RESID 24 (L): N 122.397 122.397 123.942 -1.545 RESID 25 (A): N 125.072 125.072 127.563 -2.491 RESID 26 (E): N 119.074 119.074 119.107 -0.033 RESID 28 (N): N 114.485 114.485 115.280 -0.795 RESID 29 (E): N 120.745 120.745 119.712 1.033 RESID 30 (N): N 120.486 120.486 118.393 2.093 RESID 31 (A): N 120.224 120.224 120.598 -0.374 RESID 32 (D): N 121.731 121.731 119.814 1.917 RESID 36 (G): N 104.484 104.484 106.759 -2.275 RESID 37 (A): N 123.947 123.947 124.532 -0.585 RESID 39 (L): N 115.676 115.676 119.413 -3.737 RESID 41 (K): N 118.108 118.108 117.422 0.686 RESID 42 (Y): N 115.966 115.966 115.691 0.275 RESID 43 (G): N 109.685 109.685 106.671 3.014 RESID 44 (L): N 119.142 119.142 118.879 0.263 RESID 45 (E): N 123.307 123.307 121.633 1.674 RESID 47 (S): N 116.905 116.905 113.766 3.139 RESID 48 (K): N 120.472 120.472 123.340 -2.868 RESID 49 (D): N 115.031 115.031 118.127 -3.096 RESID 50 (D): N 117.906 117.906 117.147 0.759 RESID 51 (F): N 118.235 118.235 116.550 1.685 RESID 52 (I): N 113.467 113.467 114.730 -1.263 RESID 53 (L): N 124.787 124.787 120.484 4.303 RESID 54 (V): N 118.428 118.428 114.847 3.581 RESID 55 (E): N 123.152 123.152 127.178 -4.026 RESID 56 (V): N 131.990 131.990 127.086 4.904 RESID 58 (N): N 123.474 123.474 120.491 2.983 RESID 61 (D): N 120.118 120.118 120.767 -0.649 RESID 62 (R): N 119.797 119.797 116.853 2.944 RESID 63 (K): N 120.568 120.568 118.347 2.221 RESID 64 (S): N 115.373 115.373 113.095 2.278 RESID 66 (S): N 114.141 114.141 114.005 0.136 RESID 67 (D): N 121.092 121.092 128.362 -7.270 RESID 68 (L): N 121.631 121.631 119.190 2.441 RESID 69 (R): N 120.955 120.955 117.907 3.048 RESID 72 (D): N 124.419 124.419 129.152 -4.733 RESID 73 (G): N 106.950 106.950 108.316 -1.366 RESID 74 (R): N 124.041 124.041 120.616 3.425 RESID 76 (I): N 128.174 128.174 126.569 1.605 RESID 79 (T): N 99.761 99.761 110.549 -10.788 RESID 80 (E): N 125.689 125.689 121.025 4.664 RESID 83 (L): N 117.569 117.569 118.787 -1.218 RESID 84 (F): N 120.110 120.110 118.293 1.817 RESID 85 (E): N 118.490 118.490 118.659 -0.169 RESID 86 (M): N 116.913 116.913 119.118 -2.205 RESID 87 (T): N 110.658 110.658 114.061 -3.403 RESID 88 (A): N 125.212 125.212 123.799 1.413 RESID 89 (R): N 116.598 116.598 118.081 -1.483 RESID 90 (S): N 114.753 114.753 115.282 -0.529 RESID 91 (G): N 111.130 111.130 109.246 1.884 RESID 93 (G): N 108.305 108.305 106.094 2.211 RESID 94 (E): N 121.241 121.241 122.344 -1.103 RESID 95 (N): N 117.386 117.386 118.186 -0.800 RESID 96 (G): N 107.435 107.435 105.528 1.907 RESID 97 (F): N 119.193 119.193 118.921 0.272 RESID 99 (S): N 115.030 115.030 111.361 3.669 RESID 100 (F): N 115.861 115.861 118.887 -3.026 RESID 101 (L): N 119.733 119.733 121.933 -2.200 RESID 102 (A): N 123.140 123.140 128.847 -5.707 RESID 103 (I): N 117.964 117.964 119.595 -1.631 RESID 105 (R): N 121.898 121.898 122.310 -0.412 RESID 106 (K): N 125.546 125.546 126.818 -1.272 N HA C CA CB H RESID 4 (G): 2.357 ----- ----- ----- ----- ----- RESID 5 (G): -0.899 ----- ----- ----- ----- ----- RESID 6 (S): -3.676 ----- ----- ----- ----- ----- RESID 7 (L): 0.830 ----- ----- ----- ----- ----- RESID 8 (K): -1.003 ----- ----- ----- ----- ----- RESID 9 (V): -4.074 ----- ----- ----- ----- ----- RESID 10 (Y): -2.382 ----- ----- ----- ----- ----- RESID 11 (G): 4.387 ----- ----- ----- ----- ----- RESID 12 (G): 0.462 ----- ----- ----- ----- ----- RESID 13 (E): 0.369 ----- ----- ----- ----- ----- RESID 14 (I): -4.718 ----- ----- ----- ----- ----- RESID 15 (V): 7.355 ----- ----- ----- ----- ----- RESID 17 (T): -6.884 ----- ----- ----- ----- ----- RESID 18 (R): 2.270 ----- ----- ----- ----- ----- RESID 20 (Y): -3.885 ----- ----- ----- ----- ----- RESID 21 (V): -9.624 ----- ----- ----- ----- ----- RESID 22 (S): -4.552 ----- ----- ----- ----- ----- RESID 23 (I): -1.362 ----- ----- ----- ----- ----- RESID 24 (L): -1.545 ----- ----- ----- ----- ----- RESID 25 (A): -2.491 ----- ----- ----- ----- ----- RESID 26 (E): -0.033 ----- ----- ----- ----- ----- RESID 28 (N): -0.795 ----- ----- ----- ----- ----- RESID 29 (E): 1.033 ----- ----- ----- ----- ----- RESID 30 (N): 2.093 ----- ----- ----- ----- ----- RESID 31 (A): -0.374 ----- ----- ----- ----- ----- RESID 32 (D): 1.917 ----- ----- ----- ----- ----- RESID 36 (G): -2.275 ----- ----- ----- ----- ----- RESID 37 (A): -0.585 ----- ----- ----- ----- ----- RESID 39 (L): -3.737 ----- ----- ----- ----- ----- RESID 41 (K): 0.686 ----- ----- ----- ----- ----- RESID 42 (Y): 0.275 ----- ----- ----- ----- ----- RESID 43 (G): 3.014 ----- ----- ----- ----- ----- RESID 44 (L): 0.263 ----- ----- ----- ----- ----- RESID 45 (E): 1.674 ----- ----- ----- ----- ----- RESID 47 (S): 3.139 ----- ----- ----- ----- ----- RESID 48 (K): -2.868 ----- ----- ----- ----- ----- RESID 49 (D): -3.096 ----- ----- ----- ----- ----- RESID 50 (D): 0.759 ----- ----- ----- ----- ----- RESID 51 (F): 1.685 ----- ----- ----- ----- ----- RESID 52 (I): -1.263 ----- ----- ----- ----- ----- RESID 53 (L): 4.303 ----- ----- ----- ----- ----- RESID 54 (V): 3.581 ----- ----- ----- ----- ----- RESID 55 (E): -4.026 ----- ----- ----- ----- ----- RESID 56 (V): 4.904 ----- ----- ----- ----- ----- RESID 58 (N): 2.983 ----- ----- ----- ----- ----- RESID 61 (D): -0.649 ----- ----- ----- ----- ----- RESID 62 (R): 2.944 ----- ----- ----- ----- ----- RESID 63 (K): 2.221 ----- ----- ----- ----- ----- RESID 64 (S): 2.278 ----- ----- ----- ----- ----- RESID 66 (S): 0.136 ----- ----- ----- ----- ----- RESID 67 (D): -7.270 ----- ----- ----- ----- ----- RESID 68 (L): 2.441 ----- ----- ----- ----- ----- RESID 69 (R): 3.048 ----- ----- ----- ----- ----- RESID 72 (D): -4.733 ----- ----- ----- ----- ----- RESID 73 (G): -1.366 ----- ----- ----- ----- ----- RESID 74 (R): 3.425 ----- ----- ----- ----- ----- RESID 76 (I): 1.605 ----- ----- ----- ----- ----- RESID 79 (T): -10.788 ----- ----- ----- ----- ----- RESID 80 (E): 4.664 ----- ----- ----- ----- ----- RESID 83 (L): -1.218 ----- ----- ----- ----- ----- RESID 84 (F): 1.817 ----- ----- ----- ----- ----- RESID 85 (E): -0.169 ----- ----- ----- ----- ----- RESID 86 (M): -2.205 ----- ----- ----- ----- ----- RESID 87 (T): -3.403 ----- ----- ----- ----- ----- RESID 88 (A): 1.413 ----- ----- ----- ----- ----- RESID 89 (R): -1.483 ----- ----- ----- ----- ----- RESID 90 (S): -0.529 ----- ----- ----- ----- ----- RESID 91 (G): 1.884 ----- ----- ----- ----- ----- RESID 93 (G): 2.211 ----- ----- ----- ----- ----- RESID 94 (E): -1.103 ----- ----- ----- ----- ----- RESID 95 (N): -0.800 ----- ----- ----- ----- ----- RESID 96 (G): 1.907 ----- ----- ----- ----- ----- RESID 97 (F): 0.272 ----- ----- ----- ----- ----- RESID 99 (S): 3.669 ----- ----- ----- ----- ----- RESID 100 (F): -3.026 ----- ----- ----- ----- ----- RESID 101 (L): -2.200 ----- ----- ----- ----- ----- RESID 102 (A): -5.707 ----- ----- ----- ----- ----- RESID 103 (I): -1.631 ----- ----- ----- ----- ----- RESID 105 (R): -0.412 ----- ----- ----- ----- ----- RESID 106 (K): -1.272 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 81 Average Difference: 0.351 +/- 3.253 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 123.798 -1.579 RESID 4 (G): N 113.786 113.786 107.976 5.810 RESID 5 (G): N 106.038 106.038 107.364 -1.326 RESID 6 (S): N 113.995 113.995 117.805 -3.810 RESID 7 (L): N 125.521 125.521 126.474 -0.953 RESID 8 (K): N 124.096 124.096 125.124 -1.028 RESID 9 (V): N 123.243 123.243 126.802 -3.559 RESID 10 (Y): N 126.655 126.655 129.444 -2.789 RESID 11 (G): N 119.562 119.562 115.181 4.381 RESID 12 (G): N 107.291 107.291 107.010 0.281 RESID 13 (E): N 119.155 119.155 118.181 0.974 RESID 14 (I): N 115.190 115.190 120.009 -4.819 RESID 15 (V): N 119.949 119.949 118.399 1.550 RESID 17 (T): N 103.164 103.164 109.838 -6.674 RESID 18 (R): N 122.748 122.748 120.226 2.522 RESID 20 (Y): N 110.918 110.918 115.142 -4.224 RESID 21 (V): N 111.879 111.879 120.204 -8.325 RESID 22 (S): N 117.032 117.032 119.486 -2.454 RESID 23 (I): N 117.748 117.748 117.687 0.061 RESID 24 (L): N 122.397 122.397 125.594 -3.197 RESID 25 (A): N 125.072 125.072 130.971 -5.899 RESID 26 (E): N 119.074 119.074 121.381 -2.307 RESID 28 (N): N 114.485 114.485 115.986 -1.501 RESID 29 (E): N 120.745 120.745 119.575 1.170 RESID 30 (N): N 120.486 120.486 118.729 1.757 RESID 31 (A): N 120.224 120.224 120.686 -0.462 RESID 32 (D): N 121.731 121.731 118.687 3.044 RESID 36 (G): N 104.484 104.484 106.610 -2.126 RESID 37 (A): N 123.947 123.947 124.830 -0.883 RESID 39 (L): N 115.676 115.676 119.390 -3.714 RESID 41 (K): N 118.108 118.108 117.923 0.185 RESID 42 (Y): N 115.966 115.966 117.551 -1.585 RESID 43 (G): N 109.685 109.685 107.743 1.942 RESID 44 (L): N 119.142 119.142 119.149 -0.007 RESID 45 (E): N 123.307 123.307 122.521 0.786 RESID 47 (S): N 116.905 116.905 114.308 2.597 RESID 48 (K): N 120.472 120.472 123.354 -2.882 RESID 49 (D): N 115.031 115.031 116.466 -1.435 RESID 50 (D): N 117.906 117.906 117.971 -0.065 RESID 51 (F): N 118.235 118.235 116.725 1.510 RESID 52 (I): N 113.467 113.467 113.380 0.087 RESID 53 (L): N 124.787 124.787 119.710 5.077 RESID 54 (V): N 118.428 118.428 113.828 4.600 RESID 55 (E): N 123.152 123.152 123.707 -0.555 RESID 56 (V): N 131.990 131.990 125.191 6.799 RESID 58 (N): N 123.474 123.474 123.556 -0.082 RESID 61 (D): N 120.118 120.118 117.042 3.076 RESID 62 (R): N 119.797 119.797 118.255 1.542 RESID 63 (K): N 120.568 120.568 118.637 1.931 RESID 64 (S): N 115.373 115.373 113.829 1.544 RESID 66 (S): N 114.141 114.141 116.189 -2.048 RESID 67 (D): N 121.092 121.092 118.641 2.451 RESID 68 (L): N 121.631 121.631 120.617 1.014 RESID 69 (R): N 120.955 120.955 116.756 4.199 RESID 72 (D): N 124.419 124.419 119.929 4.490 RESID 73 (G): N 106.950 106.950 109.497 -2.547 RESID 74 (R): N 124.041 124.041 119.009 5.032 RESID 76 (I): N 128.174 128.174 126.316 1.858 RESID 79 (T): N 99.761 99.761 109.818 -10.057 RESID 80 (E): N 125.689 125.689 121.023 4.666 RESID 83 (L): N 117.569 117.569 119.557 -1.988 RESID 84 (F): N 120.110 120.110 117.715 2.395 RESID 85 (E): N 118.490 118.490 119.107 -0.617 RESID 86 (M): N 116.913 116.913 117.853 -0.940 RESID 87 (T): N 110.658 110.658 112.179 -1.521 RESID 88 (A): N 125.212 125.212 125.082 0.130 RESID 89 (R): N 116.598 116.598 117.950 -1.352 RESID 90 (S): N 114.753 114.753 113.461 1.292 RESID 91 (G): N 111.130 111.130 107.172 3.958 RESID 93 (G): N 108.305 108.305 107.365 0.940 RESID 94 (E): N 121.241 121.241 121.249 -0.008 RESID 95 (N): N 117.386 117.386 118.917 -1.531 RESID 96 (G): N 107.435 107.435 107.059 0.376 RESID 97 (F): N 119.193 119.193 118.343 0.850 RESID 99 (S): N 115.030 115.030 109.875 5.155 RESID 100 (F): N 115.861 115.861 117.842 -1.981 RESID 101 (L): N 119.733 119.733 122.871 -3.138 RESID 102 (A): N 123.140 123.140 129.288 -6.148 RESID 103 (I): N 117.964 117.964 119.724 -1.760 RESID 105 (R): N 121.898 121.898 120.273 1.625 RESID 106 (K): N 125.546 125.546 124.407 1.139 N HA C CA CB H RESID 4 (G): 5.810 ----- ----- ----- ----- ----- RESID 5 (G): -1.326 ----- ----- ----- ----- ----- RESID 6 (S): -3.810 ----- ----- ----- ----- ----- RESID 7 (L): -0.953 ----- ----- ----- ----- ----- RESID 8 (K): -1.028 ----- ----- ----- ----- ----- RESID 9 (V): -3.559 ----- ----- ----- ----- ----- RESID 10 (Y): -2.789 ----- ----- ----- ----- ----- RESID 11 (G): 4.381 ----- ----- ----- ----- ----- RESID 12 (G): 0.281 ----- ----- ----- ----- ----- RESID 13 (E): 0.974 ----- ----- ----- ----- ----- RESID 14 (I): -4.819 ----- ----- ----- ----- ----- RESID 15 (V): 1.550 ----- ----- ----- ----- ----- RESID 17 (T): -6.674 ----- ----- ----- ----- ----- RESID 18 (R): 2.522 ----- ----- ----- ----- ----- RESID 20 (Y): -4.224 ----- ----- ----- ----- ----- RESID 21 (V): -8.325 ----- ----- ----- ----- ----- RESID 22 (S): -2.454 ----- ----- ----- ----- ----- RESID 23 (I): 0.061 ----- ----- ----- ----- ----- RESID 24 (L): -3.197 ----- ----- ----- ----- ----- RESID 25 (A): -5.899 ----- ----- ----- ----- ----- RESID 26 (E): -2.307 ----- ----- ----- ----- ----- RESID 28 (N): -1.501 ----- ----- ----- ----- ----- RESID 29 (E): 1.170 ----- ----- ----- ----- ----- RESID 30 (N): 1.757 ----- ----- ----- ----- ----- RESID 31 (A): -0.462 ----- ----- ----- ----- ----- RESID 32 (D): 3.044 ----- ----- ----- ----- ----- RESID 36 (G): -2.126 ----- ----- ----- ----- ----- RESID 37 (A): -0.883 ----- ----- ----- ----- ----- RESID 39 (L): -3.714 ----- ----- ----- ----- ----- RESID 41 (K): 0.185 ----- ----- ----- ----- ----- RESID 42 (Y): -1.585 ----- ----- ----- ----- ----- RESID 43 (G): 1.942 ----- ----- ----- ----- ----- RESID 44 (L): -0.007 ----- ----- ----- ----- ----- RESID 45 (E): 0.786 ----- ----- ----- ----- ----- RESID 47 (S): 2.597 ----- ----- ----- ----- ----- RESID 48 (K): -2.882 ----- ----- ----- ----- ----- RESID 49 (D): -1.435 ----- ----- ----- ----- ----- RESID 50 (D): -0.065 ----- ----- ----- ----- ----- RESID 51 (F): 1.510 ----- ----- ----- ----- ----- RESID 52 (I): 0.087 ----- ----- ----- ----- ----- RESID 53 (L): 5.077 ----- ----- ----- ----- ----- RESID 54 (V): 4.600 ----- ----- ----- ----- ----- RESID 55 (E): -0.555 ----- ----- ----- ----- ----- RESID 56 (V): 6.799 ----- ----- ----- ----- ----- RESID 58 (N): -0.082 ----- ----- ----- ----- ----- RESID 61 (D): 3.076 ----- ----- ----- ----- ----- RESID 62 (R): 1.542 ----- ----- ----- ----- ----- RESID 63 (K): 1.931 ----- ----- ----- ----- ----- RESID 64 (S): 1.544 ----- ----- ----- ----- ----- RESID 66 (S): -2.048 ----- ----- ----- ----- ----- RESID 67 (D): 2.451 ----- ----- ----- ----- ----- RESID 68 (L): 1.014 ----- ----- ----- ----- ----- RESID 69 (R): 4.199 ----- ----- ----- ----- ----- RESID 72 (D): 4.490 ----- ----- ----- ----- ----- RESID 73 (G): -2.547 ----- ----- ----- ----- ----- RESID 74 (R): 5.032 ----- ----- ----- ----- ----- RESID 76 (I): 1.858 ----- ----- ----- ----- ----- RESID 79 (T): -10.057 ----- ----- ----- ----- ----- RESID 80 (E): 4.666 ----- ----- ----- ----- ----- RESID 83 (L): -1.988 ----- ----- ----- ----- ----- RESID 84 (F): 2.395 ----- ----- ----- ----- ----- RESID 85 (E): -0.617 ----- ----- ----- ----- ----- RESID 86 (M): -0.940 ----- ----- ----- ----- ----- RESID 87 (T): -1.521 ----- ----- ----- ----- ----- RESID 88 (A): 0.130 ----- ----- ----- ----- ----- RESID 89 (R): -1.352 ----- ----- ----- ----- ----- RESID 90 (S): 1.292 ----- ----- ----- ----- ----- RESID 91 (G): 3.958 ----- ----- ----- ----- ----- RESID 93 (G): 0.940 ----- ----- ----- ----- ----- RESID 94 (E): -0.008 ----- ----- ----- ----- ----- RESID 95 (N): -1.531 ----- ----- ----- ----- ----- RESID 96 (G): 0.376 ----- ----- ----- ----- ----- RESID 97 (F): 0.850 ----- ----- ----- ----- ----- RESID 99 (S): 5.155 ----- ----- ----- ----- ----- RESID 100 (F): -1.981 ----- ----- ----- ----- ----- RESID 101 (L): -3.138 ----- ----- ----- ----- ----- RESID 102 (A): -6.148 ----- ----- ----- ----- ----- RESID 103 (I): -1.760 ----- ----- ----- ----- ----- RESID 105 (R): 1.625 ----- ----- ----- ----- ----- RESID 106 (K): 1.139 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 81 Average Difference: 0.112 +/- 3.194 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 123.069 -0.850 RESID 4 (G): N 113.786 113.786 110.744 3.042 RESID 5 (G): N 106.038 106.038 108.551 -2.513 RESID 6 (S): N 113.995 113.995 119.401 -5.406 RESID 7 (L): N 125.521 125.521 125.618 -0.097 RESID 8 (K): N 124.096 124.096 123.495 0.601 RESID 9 (V): N 123.243 123.243 126.504 -3.261 RESID 10 (Y): N 126.655 126.655 129.324 -2.669 RESID 11 (G): N 119.562 119.562 114.407 5.155 RESID 12 (G): N 107.291 107.291 109.113 -1.822 RESID 13 (E): N 119.155 119.155 118.889 0.266 RESID 14 (I): N 115.190 115.190 118.598 -3.408 RESID 15 (V): N 119.949 119.949 117.997 1.952 RESID 17 (T): N 103.164 103.164 111.094 -7.930 RESID 18 (R): N 122.748 122.748 121.693 1.055 RESID 20 (Y): N 110.918 110.918 113.263 -2.345 RESID 21 (V): N 111.879 111.879 121.943 -10.064 RESID 22 (S): N 117.032 117.032 120.790 -3.758 RESID 23 (I): N 117.748 117.748 119.712 -1.964 RESID 24 (L): N 122.397 122.397 124.619 -2.222 RESID 25 (A): N 125.072 125.072 128.229 -3.157 RESID 26 (E): N 119.074 119.074 123.759 -4.685 RESID 28 (N): N 114.485 114.485 113.701 0.784 RESID 29 (E): N 120.745 120.745 120.895 -0.150 RESID 30 (N): N 120.486 120.486 119.946 0.540 RESID 31 (A): N 120.224 120.224 120.647 -0.423 RESID 32 (D): N 121.731 121.731 118.641 3.090 RESID 36 (G): N 104.484 104.484 106.449 -1.965 RESID 37 (A): N 123.947 123.947 124.634 -0.687 RESID 39 (L): N 115.676 115.676 119.912 -4.236 RESID 41 (K): N 118.108 118.108 118.135 -0.027 RESID 42 (Y): N 115.966 115.966 117.096 -1.130 RESID 43 (G): N 109.685 109.685 107.249 2.436 RESID 44 (L): N 119.142 119.142 118.807 0.335 RESID 45 (E): N 123.307 123.307 121.034 2.273 RESID 47 (S): N 116.905 116.905 114.486 2.419 RESID 48 (K): N 120.472 120.472 123.382 -2.910 RESID 49 (D): N 115.031 115.031 116.295 -1.264 RESID 50 (D): N 117.906 117.906 118.653 -0.747 RESID 51 (F): N 118.235 118.235 116.068 2.167 RESID 52 (I): N 113.467 113.467 114.325 -0.858 RESID 53 (L): N 124.787 124.787 121.095 3.692 RESID 54 (V): N 118.428 118.428 115.907 2.521 RESID 55 (E): N 123.152 123.152 126.673 -3.521 RESID 56 (V): N 131.990 131.990 126.379 5.611 RESID 58 (N): N 123.474 123.474 117.888 5.586 RESID 61 (D): N 120.118 120.118 118.747 1.371 RESID 62 (R): N 119.797 119.797 113.936 5.861 RESID 63 (K): N 120.568 120.568 117.987 2.581 RESID 64 (S): N 115.373 115.373 115.104 0.269 RESID 66 (S): N 114.141 114.141 115.235 -1.094 RESID 67 (D): N 121.092 121.092 119.573 1.519 RESID 68 (L): N 121.631 121.631 121.260 0.371 RESID 69 (R): N 120.955 120.955 121.866 -0.911 RESID 72 (D): N 124.419 124.419 128.632 -4.213 RESID 73 (G): N 106.950 106.950 109.773 -2.823 RESID 74 (R): N 124.041 124.041 120.385 3.656 RESID 76 (I): N 128.174 128.174 126.295 1.879 RESID 79 (T): N 99.761 99.761 108.449 -8.688 RESID 80 (E): N 125.689 125.689 121.233 4.456 RESID 83 (L): N 117.569 117.569 119.050 -1.481 RESID 84 (F): N 120.110 120.110 118.395 1.715 RESID 85 (E): N 118.490 118.490 119.294 -0.804 RESID 86 (M): N 116.913 116.913 118.611 -1.698 RESID 87 (T): N 110.658 110.658 113.450 -2.792 RESID 88 (A): N 125.212 125.212 123.674 1.538 RESID 89 (R): N 116.598 116.598 117.409 -0.811 RESID 90 (S): N 114.753 114.753 114.217 0.536 RESID 91 (G): N 111.130 111.130 114.150 -3.020 RESID 93 (G): N 108.305 108.305 107.781 0.524 RESID 94 (E): N 121.241 121.241 119.591 1.650 RESID 95 (N): N 117.386 117.386 113.715 3.671 RESID 96 (G): N 107.435 107.435 106.728 0.707 RESID 97 (F): N 119.193 119.193 121.832 -2.639 RESID 99 (S): N 115.030 115.030 113.970 1.060 RESID 100 (F): N 115.861 115.861 118.588 -2.727 RESID 101 (L): N 119.733 119.733 122.879 -3.146 RESID 102 (A): N 123.140 123.140 128.613 -5.473 RESID 103 (I): N 117.964 117.964 119.164 -1.200 RESID 105 (R): N 121.898 121.898 124.406 -2.508 RESID 106 (K): N 125.546 125.546 128.999 -3.453 N HA C CA CB H RESID 4 (G): 3.042 ----- ----- ----- ----- ----- RESID 5 (G): -2.513 ----- ----- ----- ----- ----- RESID 6 (S): -5.406 ----- ----- ----- ----- ----- RESID 7 (L): -0.097 ----- ----- ----- ----- ----- RESID 8 (K): 0.601 ----- ----- ----- ----- ----- RESID 9 (V): -3.261 ----- ----- ----- ----- ----- RESID 10 (Y): -2.669 ----- ----- ----- ----- ----- RESID 11 (G): 5.155 ----- ----- ----- ----- ----- RESID 12 (G): -1.822 ----- ----- ----- ----- ----- RESID 13 (E): 0.266 ----- ----- ----- ----- ----- RESID 14 (I): -3.408 ----- ----- ----- ----- ----- RESID 15 (V): 1.952 ----- ----- ----- ----- ----- RESID 17 (T): -7.930 ----- ----- ----- ----- ----- RESID 18 (R): 1.055 ----- ----- ----- ----- ----- RESID 20 (Y): -2.345 ----- ----- ----- ----- ----- RESID 21 (V): -10.064 ----- ----- ----- ----- ----- RESID 22 (S): -3.758 ----- ----- ----- ----- ----- RESID 23 (I): -1.964 ----- ----- ----- ----- ----- RESID 24 (L): -2.222 ----- ----- ----- ----- ----- RESID 25 (A): -3.157 ----- ----- ----- ----- ----- RESID 26 (E): -4.685 ----- ----- ----- ----- ----- RESID 28 (N): 0.784 ----- ----- ----- ----- ----- RESID 29 (E): -0.150 ----- ----- ----- ----- ----- RESID 30 (N): 0.540 ----- ----- ----- ----- ----- RESID 31 (A): -0.423 ----- ----- ----- ----- ----- RESID 32 (D): 3.090 ----- ----- ----- ----- ----- RESID 36 (G): -1.965 ----- ----- ----- ----- ----- RESID 37 (A): -0.687 ----- ----- ----- ----- ----- RESID 39 (L): -4.236 ----- ----- ----- ----- ----- RESID 41 (K): -0.027 ----- ----- ----- ----- ----- RESID 42 (Y): -1.130 ----- ----- ----- ----- ----- RESID 43 (G): 2.436 ----- ----- ----- ----- ----- RESID 44 (L): 0.335 ----- ----- ----- ----- ----- RESID 45 (E): 2.273 ----- ----- ----- ----- ----- RESID 47 (S): 2.419 ----- ----- ----- ----- ----- RESID 48 (K): -2.910 ----- ----- ----- ----- ----- RESID 49 (D): -1.264 ----- ----- ----- ----- ----- RESID 50 (D): -0.747 ----- ----- ----- ----- ----- RESID 51 (F): 2.167 ----- ----- ----- ----- ----- RESID 52 (I): -0.858 ----- ----- ----- ----- ----- RESID 53 (L): 3.692 ----- ----- ----- ----- ----- RESID 54 (V): 2.521 ----- ----- ----- ----- ----- RESID 55 (E): -3.521 ----- ----- ----- ----- ----- RESID 56 (V): 5.611 ----- ----- ----- ----- ----- RESID 58 (N): 5.586 ----- ----- ----- ----- ----- RESID 61 (D): 1.371 ----- ----- ----- ----- ----- RESID 62 (R): 5.861 ----- ----- ----- ----- ----- RESID 63 (K): 2.581 ----- ----- ----- ----- ----- RESID 64 (S): 0.269 ----- ----- ----- ----- ----- RESID 66 (S): -1.094 ----- ----- ----- ----- ----- RESID 67 (D): 1.519 ----- ----- ----- ----- ----- RESID 68 (L): 0.371 ----- ----- ----- ----- ----- RESID 69 (R): -0.911 ----- ----- ----- ----- ----- RESID 72 (D): -4.213 ----- ----- ----- ----- ----- RESID 73 (G): -2.823 ----- ----- ----- ----- ----- RESID 74 (R): 3.656 ----- ----- ----- ----- ----- RESID 76 (I): 1.879 ----- ----- ----- ----- ----- RESID 79 (T): -8.688 ----- ----- ----- ----- ----- RESID 80 (E): 4.456 ----- ----- ----- ----- ----- RESID 83 (L): -1.481 ----- ----- ----- ----- ----- RESID 84 (F): 1.715 ----- ----- ----- ----- ----- RESID 85 (E): -0.804 ----- ----- ----- ----- ----- RESID 86 (M): -1.698 ----- ----- ----- ----- ----- RESID 87 (T): -2.792 ----- ----- ----- ----- ----- RESID 88 (A): 1.538 ----- ----- ----- ----- ----- RESID 89 (R): -0.811 ----- ----- ----- ----- ----- RESID 90 (S): 0.536 ----- ----- ----- ----- ----- RESID 91 (G): -3.020 ----- ----- ----- ----- ----- RESID 93 (G): 0.524 ----- ----- ----- ----- ----- RESID 94 (E): 1.650 ----- ----- ----- ----- ----- RESID 95 (N): 3.671 ----- ----- ----- ----- ----- RESID 96 (G): 0.707 ----- ----- ----- ----- ----- RESID 97 (F): -2.639 ----- ----- ----- ----- ----- RESID 99 (S): 1.060 ----- ----- ----- ----- ----- RESID 100 (F): -2.727 ----- ----- ----- ----- ----- RESID 101 (L): -3.146 ----- ----- ----- ----- ----- RESID 102 (A): -5.473 ----- ----- ----- ----- ----- RESID 103 (I): -1.200 ----- ----- ----- ----- ----- RESID 105 (R): -2.508 ----- ----- ----- ----- ----- RESID 106 (K): -3.453 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 81 Average Difference: 0.576 +/- 3.115 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 119.179 3.040 RESID 4 (G): N 113.786 113.786 111.037 2.749 RESID 5 (G): N 106.038 106.038 107.471 -1.433 RESID 6 (S): N 113.995 113.995 119.198 -5.203 RESID 7 (L): N 125.521 125.521 124.946 0.575 RESID 8 (K): N 124.096 124.096 125.193 -1.097 RESID 9 (V): N 123.243 123.243 126.641 -3.398 RESID 10 (Y): N 126.655 126.655 128.946 -2.291 RESID 11 (G): N 119.562 119.562 114.381 5.181 RESID 12 (G): N 107.291 107.291 109.534 -2.243 RESID 13 (E): N 119.155 119.155 118.159 0.996 RESID 14 (I): N 115.190 115.190 119.284 -4.094 RESID 15 (V): N 119.949 119.949 117.087 2.862 RESID 17 (T): N 103.164 103.164 110.867 -7.703 RESID 18 (R): N 122.748 122.748 120.870 1.878 RESID 20 (Y): N 110.918 110.918 115.213 -4.295 RESID 21 (V): N 111.879 111.879 121.125 -9.246 RESID 22 (S): N 117.032 117.032 121.911 -4.879 RESID 23 (I): N 117.748 117.748 119.906 -2.158 RESID 24 (L): N 122.397 122.397 124.195 -1.798 RESID 25 (A): N 125.072 125.072 129.934 -4.862 RESID 26 (E): N 119.074 119.074 120.311 -1.237 RESID 28 (N): N 114.485 114.485 114.855 -0.370 RESID 29 (E): N 120.745 120.745 119.429 1.316 RESID 30 (N): N 120.486 120.486 117.597 2.889 RESID 31 (A): N 120.224 120.224 120.607 -0.383 RESID 32 (D): N 121.731 121.731 119.987 1.744 RESID 36 (G): N 104.484 104.484 106.456 -1.972 RESID 37 (A): N 123.947 123.947 124.809 -0.862 RESID 39 (L): N 115.676 115.676 119.698 -4.022 RESID 41 (K): N 118.108 118.108 117.752 0.356 RESID 42 (Y): N 115.966 115.966 113.973 1.993 RESID 43 (G): N 109.685 109.685 107.719 1.966 RESID 44 (L): N 119.142 119.142 117.793 1.349 RESID 45 (E): N 123.307 123.307 121.175 2.132 RESID 47 (S): N 116.905 116.905 114.723 2.182 RESID 48 (K): N 120.472 120.472 119.993 0.479 RESID 49 (D): N 115.031 115.031 119.234 -4.203 RESID 50 (D): N 117.906 117.906 113.603 4.303 RESID 51 (F): N 118.235 118.235 118.551 -0.316 RESID 52 (I): N 113.467 113.467 114.561 -1.094 RESID 53 (L): N 124.787 124.787 121.405 3.382 RESID 54 (V): N 118.428 118.428 116.437 1.991 RESID 55 (E): N 123.152 123.152 127.854 -4.702 RESID 56 (V): N 131.990 131.990 127.741 4.249 RESID 58 (N): N 123.474 123.474 121.886 1.588 RESID 61 (D): N 120.118 120.118 117.597 2.521 RESID 62 (R): N 119.797 119.797 112.245 7.552 RESID 63 (K): N 120.568 120.568 117.995 2.573 RESID 64 (S): N 115.373 115.373 114.484 0.889 RESID 66 (S): N 114.141 114.141 119.418 -5.277 RESID 67 (D): N 121.092 121.092 120.394 0.698 RESID 68 (L): N 121.631 121.631 118.435 3.196 RESID 69 (R): N 120.955 120.955 124.060 -3.105 RESID 72 (D): N 124.419 124.419 129.342 -4.923 RESID 73 (G): N 106.950 106.950 109.520 -2.570 RESID 74 (R): N 124.041 124.041 121.006 3.035 RESID 76 (I): N 128.174 128.174 126.220 1.954 RESID 79 (T): N 99.761 99.761 109.543 -9.782 RESID 80 (E): N 125.689 125.689 121.277 4.412 RESID 83 (L): N 117.569 117.569 118.739 -1.170 RESID 84 (F): N 120.110 120.110 118.445 1.665 RESID 85 (E): N 118.490 118.490 118.727 -0.237 RESID 86 (M): N 116.913 116.913 118.716 -1.803 RESID 87 (T): N 110.658 110.658 113.805 -3.147 RESID 88 (A): N 125.212 125.212 123.658 1.554 RESID 89 (R): N 116.598 116.598 116.654 -0.056 RESID 90 (S): N 114.753 114.753 115.161 -0.408 RESID 91 (G): N 111.130 111.130 114.315 -3.185 RESID 93 (G): N 108.305 108.305 107.519 0.786 RESID 94 (E): N 121.241 121.241 117.095 4.146 RESID 95 (N): N 117.386 117.386 119.070 -1.684 RESID 96 (G): N 107.435 107.435 108.996 -1.561 RESID 97 (F): N 119.193 119.193 120.465 -1.272 RESID 99 (S): N 115.030 115.030 108.962 6.068 RESID 100 (F): N 115.861 115.861 116.131 -0.270 RESID 101 (L): N 119.733 119.733 122.501 -2.768 RESID 102 (A): N 123.140 123.140 128.268 -5.128 RESID 103 (I): N 117.964 117.964 118.999 -1.035 RESID 105 (R): N 121.898 121.898 125.769 -3.871 RESID 106 (K): N 125.546 125.546 124.918 0.628 N HA C CA CB H RESID 4 (G): 2.749 ----- ----- ----- ----- ----- RESID 5 (G): -1.433 ----- ----- ----- ----- ----- RESID 6 (S): -5.203 ----- ----- ----- ----- ----- RESID 7 (L): 0.575 ----- ----- ----- ----- ----- RESID 8 (K): -1.097 ----- ----- ----- ----- ----- RESID 9 (V): -3.398 ----- ----- ----- ----- ----- RESID 10 (Y): -2.291 ----- ----- ----- ----- ----- RESID 11 (G): 5.181 ----- ----- ----- ----- ----- RESID 12 (G): -2.243 ----- ----- ----- ----- ----- RESID 13 (E): 0.996 ----- ----- ----- ----- ----- RESID 14 (I): -4.094 ----- ----- ----- ----- ----- RESID 15 (V): 2.862 ----- ----- ----- ----- ----- RESID 17 (T): -7.703 ----- ----- ----- ----- ----- RESID 18 (R): 1.878 ----- ----- ----- ----- ----- RESID 20 (Y): -4.295 ----- ----- ----- ----- ----- RESID 21 (V): -9.246 ----- ----- ----- ----- ----- RESID 22 (S): -4.879 ----- ----- ----- ----- ----- RESID 23 (I): -2.158 ----- ----- ----- ----- ----- RESID 24 (L): -1.798 ----- ----- ----- ----- ----- RESID 25 (A): -4.862 ----- ----- ----- ----- ----- RESID 26 (E): -1.237 ----- ----- ----- ----- ----- RESID 28 (N): -0.370 ----- ----- ----- ----- ----- RESID 29 (E): 1.316 ----- ----- ----- ----- ----- RESID 30 (N): 2.889 ----- ----- ----- ----- ----- RESID 31 (A): -0.383 ----- ----- ----- ----- ----- RESID 32 (D): 1.744 ----- ----- ----- ----- ----- RESID 36 (G): -1.972 ----- ----- ----- ----- ----- RESID 37 (A): -0.862 ----- ----- ----- ----- ----- RESID 39 (L): -4.022 ----- ----- ----- ----- ----- RESID 41 (K): 0.356 ----- ----- ----- ----- ----- RESID 42 (Y): 1.993 ----- ----- ----- ----- ----- RESID 43 (G): 1.966 ----- ----- ----- ----- ----- RESID 44 (L): 1.349 ----- ----- ----- ----- ----- RESID 45 (E): 2.132 ----- ----- ----- ----- ----- RESID 47 (S): 2.182 ----- ----- ----- ----- ----- RESID 48 (K): 0.479 ----- ----- ----- ----- ----- RESID 49 (D): -4.203 ----- ----- ----- ----- ----- RESID 50 (D): 4.303 ----- ----- ----- ----- ----- RESID 51 (F): -0.316 ----- ----- ----- ----- ----- RESID 52 (I): -1.094 ----- ----- ----- ----- ----- RESID 53 (L): 3.382 ----- ----- ----- ----- ----- RESID 54 (V): 1.991 ----- ----- ----- ----- ----- RESID 55 (E): -4.702 ----- ----- ----- ----- ----- RESID 56 (V): 4.249 ----- ----- ----- ----- ----- RESID 58 (N): 1.588 ----- ----- ----- ----- ----- RESID 61 (D): 2.521 ----- ----- ----- ----- ----- RESID 62 (R): 7.552 ----- ----- ----- ----- ----- RESID 63 (K): 2.573 ----- ----- ----- ----- ----- RESID 64 (S): 0.889 ----- ----- ----- ----- ----- RESID 66 (S): -5.277 ----- ----- ----- ----- ----- RESID 67 (D): 0.698 ----- ----- ----- ----- ----- RESID 68 (L): 3.196 ----- ----- ----- ----- ----- RESID 69 (R): -3.105 ----- ----- ----- ----- ----- RESID 72 (D): -4.923 ----- ----- ----- ----- ----- RESID 73 (G): -2.570 ----- ----- ----- ----- ----- RESID 74 (R): 3.035 ----- ----- ----- ----- ----- RESID 76 (I): 1.954 ----- ----- ----- ----- ----- RESID 79 (T): -9.782 ----- ----- ----- ----- ----- RESID 80 (E): 4.412 ----- ----- ----- ----- ----- RESID 83 (L): -1.170 ----- ----- ----- ----- ----- RESID 84 (F): 1.665 ----- ----- ----- ----- ----- RESID 85 (E): -0.237 ----- ----- ----- ----- ----- RESID 86 (M): -1.803 ----- ----- ----- ----- ----- RESID 87 (T): -3.147 ----- ----- ----- ----- ----- RESID 88 (A): 1.554 ----- ----- ----- ----- ----- RESID 89 (R): -0.056 ----- ----- ----- ----- ----- RESID 90 (S): -0.408 ----- ----- ----- ----- ----- RESID 91 (G): -3.185 ----- ----- ----- ----- ----- RESID 93 (G): 0.786 ----- ----- ----- ----- ----- RESID 94 (E): 4.146 ----- ----- ----- ----- ----- RESID 95 (N): -1.684 ----- ----- ----- ----- ----- RESID 96 (G): -1.561 ----- ----- ----- ----- ----- RESID 97 (F): -1.272 ----- ----- ----- ----- ----- RESID 99 (S): 6.068 ----- ----- ----- ----- ----- RESID 100 (F): -0.270 ----- ----- ----- ----- ----- RESID 101 (L): -2.768 ----- ----- ----- ----- ----- RESID 102 (A): -5.128 ----- ----- ----- ----- ----- RESID 103 (I): -1.035 ----- ----- ----- ----- ----- RESID 105 (R): -3.871 ----- ----- ----- ----- ----- RESID 106 (K): 0.628 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 81 Average Difference: 0.447 +/- 3.352 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.984 1.235 RESID 4 (G): N 113.786 113.786 112.367 1.419 RESID 5 (G): N 106.038 106.038 108.960 -2.922 RESID 6 (S): N 113.995 113.995 114.915 -0.920 RESID 7 (L): N 125.521 125.521 122.291 3.230 RESID 8 (K): N 124.096 124.096 125.858 -1.762 RESID 9 (V): N 123.243 123.243 126.886 -3.643 RESID 10 (Y): N 126.655 126.655 128.501 -1.846 RESID 11 (G): N 119.562 119.562 113.802 5.760 RESID 12 (G): N 107.291 107.291 109.517 -2.226 RESID 13 (E): N 119.155 119.155 119.469 -0.314 RESID 14 (I): N 115.190 115.190 117.198 -2.008 RESID 15 (V): N 119.949 119.949 118.889 1.060 RESID 17 (T): N 103.164 103.164 111.313 -8.149 RESID 18 (R): N 122.748 122.748 121.946 0.802 RESID 20 (Y): N 110.918 110.918 115.245 -4.327 RESID 21 (V): N 111.879 111.879 121.563 -9.684 RESID 22 (S): N 117.032 117.032 119.595 -2.563 RESID 23 (I): N 117.748 117.748 117.641 0.107 RESID 24 (L): N 122.397 122.397 124.066 -1.669 RESID 25 (A): N 125.072 125.072 128.287 -3.215 RESID 26 (E): N 119.074 119.074 120.357 -1.283 RESID 28 (N): N 114.485 114.485 112.720 1.765 RESID 29 (E): N 120.745 120.745 121.247 -0.502 RESID 30 (N): N 120.486 120.486 120.203 0.283 RESID 31 (A): N 120.224 120.224 120.727 -0.503 RESID 32 (D): N 121.731 121.731 119.240 2.491 RESID 36 (G): N 104.484 104.484 107.032 -2.548 RESID 37 (A): N 123.947 123.947 124.826 -0.879 RESID 39 (L): N 115.676 115.676 119.817 -4.141 RESID 41 (K): N 118.108 118.108 119.932 -1.824 RESID 42 (Y): N 115.966 115.966 116.614 -0.648 RESID 43 (G): N 109.685 109.685 106.924 2.761 RESID 44 (L): N 119.142 119.142 118.317 0.825 RESID 45 (E): N 123.307 123.307 122.211 1.096 RESID 47 (S): N 116.905 116.905 114.672 2.233 RESID 48 (K): N 120.472 120.472 121.772 -1.300 RESID 49 (D): N 115.031 115.031 117.157 -2.126 RESID 50 (D): N 117.906 117.906 116.941 0.965 RESID 51 (F): N 118.235 118.235 116.976 1.259 RESID 52 (I): N 113.467 113.467 115.218 -1.751 RESID 53 (L): N 124.787 124.787 120.660 4.127 RESID 54 (V): N 118.428 118.428 116.194 2.234 RESID 55 (E): N 123.152 123.152 127.272 -4.120 RESID 56 (V): N 131.990 131.990 128.713 3.277 RESID 58 (N): N 123.474 123.474 122.524 0.950 RESID 61 (D): N 120.118 120.118 117.939 2.179 RESID 62 (R): N 119.797 119.797 117.268 2.529 RESID 63 (K): N 120.568 120.568 119.049 1.519 RESID 64 (S): N 115.373 115.373 112.555 2.818 RESID 66 (S): N 114.141 114.141 112.606 1.535 RESID 67 (D): N 121.092 121.092 123.014 -1.922 RESID 68 (L): N 121.631 121.631 118.965 2.666 RESID 69 (R): N 120.955 120.955 119.302 1.653 RESID 72 (D): N 124.419 124.419 127.331 -2.912 RESID 73 (G): N 106.950 106.950 110.523 -3.573 RESID 74 (R): N 124.041 124.041 121.259 2.782 RESID 76 (I): N 128.174 128.174 126.273 1.901 RESID 79 (T): N 99.761 99.761 110.197 -10.436 RESID 80 (E): N 125.689 125.689 122.268 3.421 RESID 83 (L): N 117.569 117.569 118.797 -1.228 RESID 84 (F): N 120.110 120.110 117.359 2.751 RESID 85 (E): N 118.490 118.490 119.400 -0.910 RESID 86 (M): N 116.913 116.913 119.591 -2.678 RESID 87 (T): N 110.658 110.658 114.817 -4.159 RESID 88 (A): N 125.212 125.212 123.484 1.728 RESID 89 (R): N 116.598 116.598 116.839 -0.241 RESID 90 (S): N 114.753 114.753 111.956 2.797 RESID 91 (G): N 111.130 111.130 106.144 4.986 RESID 93 (G): N 108.305 108.305 106.564 1.741 RESID 94 (E): N 121.241 121.241 121.398 -0.157 RESID 95 (N): N 117.386 117.386 116.131 1.255 RESID 96 (G): N 107.435 107.435 108.871 -1.436 RESID 97 (F): N 119.193 119.193 118.760 0.433 RESID 99 (S): N 115.030 115.030 114.476 0.554 RESID 100 (F): N 115.861 115.861 115.366 0.495 RESID 101 (L): N 119.733 119.733 122.837 -3.104 RESID 102 (A): N 123.140 123.140 128.529 -5.389 RESID 103 (I): N 117.964 117.964 119.291 -1.327 RESID 105 (R): N 121.898 121.898 123.528 -1.630 RESID 106 (K): N 125.546 125.546 127.171 -1.625 N HA C CA CB H RESID 4 (G): 1.419 ----- ----- ----- ----- ----- RESID 5 (G): -2.922 ----- ----- ----- ----- ----- RESID 6 (S): -0.920 ----- ----- ----- ----- ----- RESID 7 (L): 3.230 ----- ----- ----- ----- ----- RESID 8 (K): -1.762 ----- ----- ----- ----- ----- RESID 9 (V): -3.643 ----- ----- ----- ----- ----- RESID 10 (Y): -1.846 ----- ----- ----- ----- ----- RESID 11 (G): 5.760 ----- ----- ----- ----- ----- RESID 12 (G): -2.226 ----- ----- ----- ----- ----- RESID 13 (E): -0.314 ----- ----- ----- ----- ----- RESID 14 (I): -2.008 ----- ----- ----- ----- ----- RESID 15 (V): 1.060 ----- ----- ----- ----- ----- RESID 17 (T): -8.149 ----- ----- ----- ----- ----- RESID 18 (R): 0.802 ----- ----- ----- ----- ----- RESID 20 (Y): -4.327 ----- ----- ----- ----- ----- RESID 21 (V): -9.684 ----- ----- ----- ----- ----- RESID 22 (S): -2.563 ----- ----- ----- ----- ----- RESID 23 (I): 0.107 ----- ----- ----- ----- ----- RESID 24 (L): -1.669 ----- ----- ----- ----- ----- RESID 25 (A): -3.215 ----- ----- ----- ----- ----- RESID 26 (E): -1.283 ----- ----- ----- ----- ----- RESID 28 (N): 1.765 ----- ----- ----- ----- ----- RESID 29 (E): -0.502 ----- ----- ----- ----- ----- RESID 30 (N): 0.283 ----- ----- ----- ----- ----- RESID 31 (A): -0.503 ----- ----- ----- ----- ----- RESID 32 (D): 2.491 ----- ----- ----- ----- ----- RESID 36 (G): -2.548 ----- ----- ----- ----- ----- RESID 37 (A): -0.879 ----- ----- ----- ----- ----- RESID 39 (L): -4.141 ----- ----- ----- ----- ----- RESID 41 (K): -1.824 ----- ----- ----- ----- ----- RESID 42 (Y): -0.648 ----- ----- ----- ----- ----- RESID 43 (G): 2.761 ----- ----- ----- ----- ----- RESID 44 (L): 0.825 ----- ----- ----- ----- ----- RESID 45 (E): 1.096 ----- ----- ----- ----- ----- RESID 47 (S): 2.233 ----- ----- ----- ----- ----- RESID 48 (K): -1.300 ----- ----- ----- ----- ----- RESID 49 (D): -2.126 ----- ----- ----- ----- ----- RESID 50 (D): 0.965 ----- ----- ----- ----- ----- RESID 51 (F): 1.259 ----- ----- ----- ----- ----- RESID 52 (I): -1.751 ----- ----- ----- ----- ----- RESID 53 (L): 4.127 ----- ----- ----- ----- ----- RESID 54 (V): 2.234 ----- ----- ----- ----- ----- RESID 55 (E): -4.120 ----- ----- ----- ----- ----- RESID 56 (V): 3.277 ----- ----- ----- ----- ----- RESID 58 (N): 0.950 ----- ----- ----- ----- ----- RESID 61 (D): 2.179 ----- ----- ----- ----- ----- RESID 62 (R): 2.529 ----- ----- ----- ----- ----- RESID 63 (K): 1.519 ----- ----- ----- ----- ----- RESID 64 (S): 2.818 ----- ----- ----- ----- ----- RESID 66 (S): 1.535 ----- ----- ----- ----- ----- RESID 67 (D): -1.922 ----- ----- ----- ----- ----- RESID 68 (L): 2.666 ----- ----- ----- ----- ----- RESID 69 (R): 1.653 ----- ----- ----- ----- ----- RESID 72 (D): -2.912 ----- ----- ----- ----- ----- RESID 73 (G): -3.573 ----- ----- ----- ----- ----- RESID 74 (R): 2.782 ----- ----- ----- ----- ----- RESID 76 (I): 1.901 ----- ----- ----- ----- ----- RESID 79 (T): -10.436 ----- ----- ----- ----- ----- RESID 80 (E): 3.421 ----- ----- ----- ----- ----- RESID 83 (L): -1.228 ----- ----- ----- ----- ----- RESID 84 (F): 2.751 ----- ----- ----- ----- ----- RESID 85 (E): -0.910 ----- ----- ----- ----- ----- RESID 86 (M): -2.678 ----- ----- ----- ----- ----- RESID 87 (T): -4.159 ----- ----- ----- ----- ----- RESID 88 (A): 1.728 ----- ----- ----- ----- ----- RESID 89 (R): -0.241 ----- ----- ----- ----- ----- RESID 90 (S): 2.797 ----- ----- ----- ----- ----- RESID 91 (G): 4.986 ----- ----- ----- ----- ----- RESID 93 (G): 1.741 ----- ----- ----- ----- ----- RESID 94 (E): -0.157 ----- ----- ----- ----- ----- RESID 95 (N): 1.255 ----- ----- ----- ----- ----- RESID 96 (G): -1.436 ----- ----- ----- ----- ----- RESID 97 (F): 0.433 ----- ----- ----- ----- ----- RESID 99 (S): 0.554 ----- ----- ----- ----- ----- RESID 100 (F): 0.495 ----- ----- ----- ----- ----- RESID 101 (L): -3.104 ----- ----- ----- ----- ----- RESID 102 (A): -5.389 ----- ----- ----- ----- ----- RESID 103 (I): -1.327 ----- ----- ----- ----- ----- RESID 105 (R): -1.630 ----- ----- ----- ----- ----- RESID 106 (K): -1.625 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 81 Average Difference: 0.395 +/- 2.966 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 122.361 -0.142 RESID 4 (G): N 113.786 113.786 113.085 0.701 RESID 5 (G): N 106.038 106.038 108.269 -2.231 RESID 6 (S): N 113.995 113.995 114.463 -0.468 RESID 7 (L): N 125.521 125.521 123.172 2.349 RESID 8 (K): N 124.096 124.096 125.081 -0.985 RESID 9 (V): N 123.243 123.243 126.075 -2.832 RESID 10 (Y): N 126.655 126.655 128.661 -2.006 RESID 11 (G): N 119.562 119.562 114.339 5.223 RESID 12 (G): N 107.291 107.291 109.078 -1.787 RESID 13 (E): N 119.155 119.155 118.716 0.439 RESID 14 (I): N 115.190 115.190 118.641 -3.451 RESID 15 (V): N 119.949 119.949 119.665 0.284 RESID 17 (T): N 103.164 103.164 110.946 -7.782 RESID 18 (R): N 122.748 122.748 121.975 0.773 RESID 20 (Y): N 110.918 110.918 114.950 -4.032 RESID 21 (V): N 111.879 111.879 120.951 -9.072 RESID 22 (S): N 117.032 117.032 119.954 -2.922 RESID 23 (I): N 117.748 117.748 118.819 -1.071 RESID 24 (L): N 122.397 122.397 124.307 -1.910 RESID 25 (A): N 125.072 125.072 127.781 -2.709 RESID 26 (E): N 119.074 119.074 120.771 -1.697 RESID 28 (N): N 114.485 114.485 115.695 -1.210 RESID 29 (E): N 120.745 120.745 119.994 0.751 RESID 30 (N): N 120.486 120.486 119.327 1.159 RESID 31 (A): N 120.224 120.224 122.160 -1.936 RESID 32 (D): N 121.731 121.731 118.123 3.608 RESID 36 (G): N 104.484 104.484 106.505 -2.021 RESID 37 (A): N 123.947 123.947 125.682 -1.735 RESID 39 (L): N 115.676 115.676 120.375 -4.699 RESID 41 (K): N 118.108 118.108 118.230 -0.122 RESID 42 (Y): N 115.966 115.966 115.661 0.305 RESID 43 (G): N 109.685 109.685 107.140 2.545 RESID 44 (L): N 119.142 119.142 119.157 -0.015 RESID 45 (E): N 123.307 123.307 120.913 2.394 RESID 47 (S): N 116.905 116.905 114.482 2.423 RESID 48 (K): N 120.472 120.472 119.183 1.289 RESID 49 (D): N 115.031 115.031 118.502 -3.471 RESID 50 (D): N 117.906 117.906 114.747 3.159 RESID 51 (F): N 118.235 118.235 119.119 -0.884 RESID 52 (I): N 113.467 113.467 115.358 -1.891 RESID 53 (L): N 124.787 124.787 120.801 3.986 RESID 54 (V): N 118.428 118.428 115.406 3.022 RESID 55 (E): N 123.152 123.152 126.325 -3.173 RESID 56 (V): N 131.990 131.990 125.001 6.989 RESID 58 (N): N 123.474 123.474 125.132 -1.658 RESID 61 (D): N 120.118 120.118 115.559 4.559 RESID 62 (R): N 119.797 119.797 119.377 0.420 RESID 63 (K): N 120.568 120.568 121.272 -0.704 RESID 64 (S): N 115.373 115.373 114.995 0.378 RESID 66 (S): N 114.141 114.141 113.807 0.334 RESID 67 (D): N 121.092 121.092 118.898 2.194 RESID 68 (L): N 121.631 121.631 118.279 3.352 RESID 69 (R): N 120.955 120.955 124.356 -3.401 RESID 72 (D): N 124.419 124.419 127.526 -3.107 RESID 73 (G): N 106.950 106.950 108.797 -1.847 RESID 74 (R): N 124.041 124.041 120.214 3.827 RESID 76 (I): N 128.174 128.174 126.185 1.989 RESID 79 (T): N 99.761 99.761 106.316 -6.555 RESID 80 (E): N 125.689 125.689 122.132 3.557 RESID 83 (L): N 117.569 117.569 118.423 -0.854 RESID 84 (F): N 120.110 120.110 117.276 2.834 RESID 85 (E): N 118.490 118.490 119.119 -0.629 RESID 86 (M): N 116.913 116.913 119.558 -2.645 RESID 87 (T): N 110.658 110.658 113.941 -3.283 RESID 88 (A): N 125.212 125.212 124.356 0.856 RESID 89 (R): N 116.598 116.598 117.900 -1.302 RESID 90 (S): N 114.753 114.753 113.809 0.944 RESID 91 (G): N 111.130 111.130 110.905 0.225 RESID 93 (G): N 108.305 108.305 112.775 -4.470 RESID 94 (E): N 121.241 121.241 121.091 0.150 RESID 95 (N): N 117.386 117.386 114.746 2.640 RESID 96 (G): N 107.435 107.435 109.063 -1.628 RESID 97 (F): N 119.193 119.193 119.115 0.078 RESID 99 (S): N 115.030 115.030 111.491 3.539 RESID 100 (F): N 115.861 115.861 118.211 -2.350 RESID 101 (L): N 119.733 119.733 123.036 -3.303 RESID 102 (A): N 123.140 123.140 128.464 -5.324 RESID 103 (I): N 117.964 117.964 119.520 -1.556 RESID 105 (R): N 121.898 121.898 120.718 1.180 RESID 106 (K): N 125.546 125.546 126.231 -0.685 N HA C CA CB H RESID 4 (G): 0.701 ----- ----- ----- ----- ----- RESID 5 (G): -2.231 ----- ----- ----- ----- ----- RESID 6 (S): -0.468 ----- ----- ----- ----- ----- RESID 7 (L): 2.349 ----- ----- ----- ----- ----- RESID 8 (K): -0.985 ----- ----- ----- ----- ----- RESID 9 (V): -2.832 ----- ----- ----- ----- ----- RESID 10 (Y): -2.006 ----- ----- ----- ----- ----- RESID 11 (G): 5.223 ----- ----- ----- ----- ----- RESID 12 (G): -1.787 ----- ----- ----- ----- ----- RESID 13 (E): 0.439 ----- ----- ----- ----- ----- RESID 14 (I): -3.451 ----- ----- ----- ----- ----- RESID 15 (V): 0.284 ----- ----- ----- ----- ----- RESID 17 (T): -7.782 ----- ----- ----- ----- ----- RESID 18 (R): 0.773 ----- ----- ----- ----- ----- RESID 20 (Y): -4.032 ----- ----- ----- ----- ----- RESID 21 (V): -9.072 ----- ----- ----- ----- ----- RESID 22 (S): -2.922 ----- ----- ----- ----- ----- RESID 23 (I): -1.071 ----- ----- ----- ----- ----- RESID 24 (L): -1.910 ----- ----- ----- ----- ----- RESID 25 (A): -2.709 ----- ----- ----- ----- ----- RESID 26 (E): -1.697 ----- ----- ----- ----- ----- RESID 28 (N): -1.210 ----- ----- ----- ----- ----- RESID 29 (E): 0.751 ----- ----- ----- ----- ----- RESID 30 (N): 1.159 ----- ----- ----- ----- ----- RESID 31 (A): -1.936 ----- ----- ----- ----- ----- RESID 32 (D): 3.608 ----- ----- ----- ----- ----- RESID 36 (G): -2.021 ----- ----- ----- ----- ----- RESID 37 (A): -1.735 ----- ----- ----- ----- ----- RESID 39 (L): -4.699 ----- ----- ----- ----- ----- RESID 41 (K): -0.122 ----- ----- ----- ----- ----- RESID 42 (Y): 0.305 ----- ----- ----- ----- ----- RESID 43 (G): 2.545 ----- ----- ----- ----- ----- RESID 44 (L): -0.015 ----- ----- ----- ----- ----- RESID 45 (E): 2.394 ----- ----- ----- ----- ----- RESID 47 (S): 2.423 ----- ----- ----- ----- ----- RESID 48 (K): 1.289 ----- ----- ----- ----- ----- RESID 49 (D): -3.471 ----- ----- ----- ----- ----- RESID 50 (D): 3.159 ----- ----- ----- ----- ----- RESID 51 (F): -0.884 ----- ----- ----- ----- ----- RESID 52 (I): -1.891 ----- ----- ----- ----- ----- RESID 53 (L): 3.986 ----- ----- ----- ----- ----- RESID 54 (V): 3.022 ----- ----- ----- ----- ----- RESID 55 (E): -3.173 ----- ----- ----- ----- ----- RESID 56 (V): 6.989 ----- ----- ----- ----- ----- RESID 58 (N): -1.658 ----- ----- ----- ----- ----- RESID 61 (D): 4.559 ----- ----- ----- ----- ----- RESID 62 (R): 0.420 ----- ----- ----- ----- ----- RESID 63 (K): -0.704 ----- ----- ----- ----- ----- RESID 64 (S): 0.378 ----- ----- ----- ----- ----- RESID 66 (S): 0.334 ----- ----- ----- ----- ----- RESID 67 (D): 2.194 ----- ----- ----- ----- ----- RESID 68 (L): 3.352 ----- ----- ----- ----- ----- RESID 69 (R): -3.401 ----- ----- ----- ----- ----- RESID 72 (D): -3.107 ----- ----- ----- ----- ----- RESID 73 (G): -1.847 ----- ----- ----- ----- ----- RESID 74 (R): 3.827 ----- ----- ----- ----- ----- RESID 76 (I): 1.989 ----- ----- ----- ----- ----- RESID 79 (T): -6.555 ----- ----- ----- ----- ----- RESID 80 (E): 3.557 ----- ----- ----- ----- ----- RESID 83 (L): -0.854 ----- ----- ----- ----- ----- RESID 84 (F): 2.834 ----- ----- ----- ----- ----- RESID 85 (E): -0.629 ----- ----- ----- ----- ----- RESID 86 (M): -2.645 ----- ----- ----- ----- ----- RESID 87 (T): -3.283 ----- ----- ----- ----- ----- RESID 88 (A): 0.856 ----- ----- ----- ----- ----- RESID 89 (R): -1.302 ----- ----- ----- ----- ----- RESID 90 (S): 0.944 ----- ----- ----- ----- ----- RESID 91 (G): 0.225 ----- ----- ----- ----- ----- RESID 93 (G): -4.470 ----- ----- ----- ----- ----- RESID 94 (E): 0.150 ----- ----- ----- ----- ----- RESID 95 (N): 2.640 ----- ----- ----- ----- ----- RESID 96 (G): -1.628 ----- ----- ----- ----- ----- RESID 97 (F): 0.078 ----- ----- ----- ----- ----- RESID 99 (S): 3.539 ----- ----- ----- ----- ----- RESID 100 (F): -2.350 ----- ----- ----- ----- ----- RESID 101 (L): -3.303 ----- ----- ----- ----- ----- RESID 102 (A): -5.324 ----- ----- ----- ----- ----- RESID 103 (I): -1.556 ----- ----- ----- ----- ----- RESID 105 (R): 1.180 ----- ----- ----- ----- ----- RESID 106 (K): -0.685 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 81 Average Difference: 0.458 +/- 2.902 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 118.953 3.266 RESID 4 (G): N 113.786 113.786 111.712 2.074 RESID 5 (G): N 106.038 106.038 106.975 -0.937 RESID 6 (S): N 113.995 113.995 119.135 -5.140 RESID 7 (L): N 125.521 125.521 125.287 0.234 RESID 8 (K): N 124.096 124.096 125.131 -1.035 RESID 9 (V): N 123.243 123.243 127.369 -4.126 RESID 10 (Y): N 126.655 126.655 129.373 -2.718 RESID 11 (G): N 119.562 119.562 114.246 5.316 RESID 12 (G): N 107.291 107.291 109.391 -2.100 RESID 13 (E): N 119.155 119.155 118.664 0.491 RESID 14 (I): N 115.190 115.190 116.886 -1.696 RESID 15 (V): N 119.949 119.949 115.092 4.857 RESID 17 (T): N 103.164 103.164 111.271 -8.107 RESID 18 (R): N 122.748 122.748 121.134 1.614 RESID 20 (Y): N 110.918 110.918 113.590 -2.672 RESID 21 (V): N 111.879 111.879 121.237 -9.358 RESID 22 (S): N 117.032 117.032 119.167 -2.135 RESID 23 (I): N 117.748 117.748 118.949 -1.201 RESID 24 (L): N 122.397 122.397 123.920 -1.523 RESID 25 (A): N 125.072 125.072 129.808 -4.736 RESID 26 (E): N 119.074 119.074 121.542 -2.468 RESID 28 (N): N 114.485 114.485 116.534 -2.049 RESID 29 (E): N 120.745 120.745 119.451 1.294 RESID 30 (N): N 120.486 120.486 120.881 -0.395 RESID 31 (A): N 120.224 120.224 120.671 -0.447 RESID 32 (D): N 121.731 121.731 119.627 2.104 RESID 36 (G): N 104.484 104.484 106.498 -2.014 RESID 37 (A): N 123.947 123.947 124.898 -0.951 RESID 39 (L): N 115.676 115.676 119.796 -4.120 RESID 41 (K): N 118.108 118.108 117.717 0.391 RESID 42 (Y): N 115.966 115.966 114.834 1.132 RESID 43 (G): N 109.685 109.685 107.171 2.514 RESID 44 (L): N 119.142 119.142 119.088 0.054 RESID 45 (E): N 123.307 123.307 119.626 3.681 RESID 47 (S): N 116.905 116.905 117.084 -0.179 RESID 48 (K): N 120.472 120.472 119.390 1.082 RESID 49 (D): N 115.031 115.031 118.757 -3.726 RESID 50 (D): N 117.906 117.906 113.323 4.583 RESID 51 (F): N 118.235 118.235 118.649 -0.414 RESID 52 (I): N 113.467 113.467 114.894 -1.427 RESID 53 (L): N 124.787 124.787 121.034 3.753 RESID 54 (V): N 118.428 118.428 115.431 2.997 RESID 55 (E): N 123.152 123.152 126.470 -3.318 RESID 56 (V): N 131.990 131.990 128.030 3.960 RESID 58 (N): N 123.474 123.474 119.435 4.039 RESID 61 (D): N 120.118 120.118 118.910 1.208 RESID 62 (R): N 119.797 119.797 119.407 0.390 RESID 63 (K): N 120.568 120.568 117.205 3.363 RESID 64 (S): N 115.373 115.373 116.123 -0.750 RESID 66 (S): N 114.141 114.141 114.133 0.008 RESID 67 (D): N 121.092 121.092 118.518 2.574 RESID 68 (L): N 121.631 121.631 116.414 5.217 RESID 69 (R): N 120.955 120.955 122.839 -1.884 RESID 72 (D): N 124.419 124.419 126.847 -2.428 RESID 73 (G): N 106.950 106.950 107.500 -0.550 RESID 74 (R): N 124.041 124.041 121.243 2.798 RESID 76 (I): N 128.174 128.174 126.418 1.756 RESID 79 (T): N 99.761 99.761 106.957 -7.196 RESID 80 (E): N 125.689 125.689 121.516 4.173 RESID 83 (L): N 117.569 117.569 118.960 -1.391 RESID 84 (F): N 120.110 120.110 117.441 2.669 RESID 85 (E): N 118.490 118.490 118.765 -0.275 RESID 86 (M): N 116.913 116.913 118.594 -1.681 RESID 87 (T): N 110.658 110.658 110.952 -0.294 RESID 88 (A): N 125.212 125.212 123.795 1.417 RESID 89 (R): N 116.598 116.598 119.733 -3.135 RESID 90 (S): N 114.753 114.753 113.042 1.711 RESID 91 (G): N 111.130 111.130 108.876 2.254 RESID 93 (G): N 108.305 108.305 107.295 1.010 RESID 94 (E): N 121.241 121.241 120.224 1.017 RESID 95 (N): N 117.386 117.386 117.284 0.102 RESID 96 (G): N 107.435 107.435 105.901 1.534 RESID 97 (F): N 119.193 119.193 120.658 -1.465 RESID 99 (S): N 115.030 115.030 114.380 0.650 RESID 100 (F): N 115.861 115.861 121.566 -5.705 RESID 101 (L): N 119.733 119.733 122.140 -2.407 RESID 102 (A): N 123.140 123.140 128.487 -5.347 RESID 103 (I): N 117.964 117.964 119.923 -1.959 RESID 105 (R): N 121.898 121.898 122.404 -0.506 RESID 106 (K): N 125.546 125.546 126.450 -0.904 N HA C CA CB H RESID 4 (G): 2.074 ----- ----- ----- ----- ----- RESID 5 (G): -0.937 ----- ----- ----- ----- ----- RESID 6 (S): -5.140 ----- ----- ----- ----- ----- RESID 7 (L): 0.234 ----- ----- ----- ----- ----- RESID 8 (K): -1.035 ----- ----- ----- ----- ----- RESID 9 (V): -4.126 ----- ----- ----- ----- ----- RESID 10 (Y): -2.718 ----- ----- ----- ----- ----- RESID 11 (G): 5.316 ----- ----- ----- ----- ----- RESID 12 (G): -2.100 ----- ----- ----- ----- ----- RESID 13 (E): 0.491 ----- ----- ----- ----- ----- RESID 14 (I): -1.696 ----- ----- ----- ----- ----- RESID 15 (V): 4.857 ----- ----- ----- ----- ----- RESID 17 (T): -8.107 ----- ----- ----- ----- ----- RESID 18 (R): 1.614 ----- ----- ----- ----- ----- RESID 20 (Y): -2.672 ----- ----- ----- ----- ----- RESID 21 (V): -9.358 ----- ----- ----- ----- ----- RESID 22 (S): -2.135 ----- ----- ----- ----- ----- RESID 23 (I): -1.201 ----- ----- ----- ----- ----- RESID 24 (L): -1.523 ----- ----- ----- ----- ----- RESID 25 (A): -4.736 ----- ----- ----- ----- ----- RESID 26 (E): -2.468 ----- ----- ----- ----- ----- RESID 28 (N): -2.049 ----- ----- ----- ----- ----- RESID 29 (E): 1.294 ----- ----- ----- ----- ----- RESID 30 (N): -0.395 ----- ----- ----- ----- ----- RESID 31 (A): -0.447 ----- ----- ----- ----- ----- RESID 32 (D): 2.104 ----- ----- ----- ----- ----- RESID 36 (G): -2.014 ----- ----- ----- ----- ----- RESID 37 (A): -0.951 ----- ----- ----- ----- ----- RESID 39 (L): -4.120 ----- ----- ----- ----- ----- RESID 41 (K): 0.391 ----- ----- ----- ----- ----- RESID 42 (Y): 1.132 ----- ----- ----- ----- ----- RESID 43 (G): 2.514 ----- ----- ----- ----- ----- RESID 44 (L): 0.054 ----- ----- ----- ----- ----- RESID 45 (E): 3.681 ----- ----- ----- ----- ----- RESID 47 (S): -0.179 ----- ----- ----- ----- ----- RESID 48 (K): 1.082 ----- ----- ----- ----- ----- RESID 49 (D): -3.726 ----- ----- ----- ----- ----- RESID 50 (D): 4.583 ----- ----- ----- ----- ----- RESID 51 (F): -0.414 ----- ----- ----- ----- ----- RESID 52 (I): -1.427 ----- ----- ----- ----- ----- RESID 53 (L): 3.753 ----- ----- ----- ----- ----- RESID 54 (V): 2.997 ----- ----- ----- ----- ----- RESID 55 (E): -3.318 ----- ----- ----- ----- ----- RESID 56 (V): 3.960 ----- ----- ----- ----- ----- RESID 58 (N): 4.039 ----- ----- ----- ----- ----- RESID 61 (D): 1.208 ----- ----- ----- ----- ----- RESID 62 (R): 0.390 ----- ----- ----- ----- ----- RESID 63 (K): 3.363 ----- ----- ----- ----- ----- RESID 64 (S): -0.750 ----- ----- ----- ----- ----- RESID 66 (S): 0.008 ----- ----- ----- ----- ----- RESID 67 (D): 2.574 ----- ----- ----- ----- ----- RESID 68 (L): 5.217 ----- ----- ----- ----- ----- RESID 69 (R): -1.884 ----- ----- ----- ----- ----- RESID 72 (D): -2.428 ----- ----- ----- ----- ----- RESID 73 (G): -0.550 ----- ----- ----- ----- ----- RESID 74 (R): 2.798 ----- ----- ----- ----- ----- RESID 76 (I): 1.756 ----- ----- ----- ----- ----- RESID 79 (T): -7.196 ----- ----- ----- ----- ----- RESID 80 (E): 4.173 ----- ----- ----- ----- ----- RESID 83 (L): -1.391 ----- ----- ----- ----- ----- RESID 84 (F): 2.669 ----- ----- ----- ----- ----- RESID 85 (E): -0.275 ----- ----- ----- ----- ----- RESID 86 (M): -1.681 ----- ----- ----- ----- ----- RESID 87 (T): -0.294 ----- ----- ----- ----- ----- RESID 88 (A): 1.417 ----- ----- ----- ----- ----- RESID 89 (R): -3.135 ----- ----- ----- ----- ----- RESID 90 (S): 1.711 ----- ----- ----- ----- ----- RESID 91 (G): 2.254 ----- ----- ----- ----- ----- RESID 93 (G): 1.010 ----- ----- ----- ----- ----- RESID 94 (E): 1.017 ----- ----- ----- ----- ----- RESID 95 (N): 0.102 ----- ----- ----- ----- ----- RESID 96 (G): 1.534 ----- ----- ----- ----- ----- RESID 97 (F): -1.465 ----- ----- ----- ----- ----- RESID 99 (S): 0.650 ----- ----- ----- ----- ----- RESID 100 (F): -5.705 ----- ----- ----- ----- ----- RESID 101 (L): -2.407 ----- ----- ----- ----- ----- RESID 102 (A): -5.347 ----- ----- ----- ----- ----- RESID 103 (I): -1.959 ----- ----- ----- ----- ----- RESID 105 (R): -0.506 ----- ----- ----- ----- ----- RESID 106 (K): -0.904 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 81 Average Difference: 0.291 +/- 3.013 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 122.389 -0.170 RESID 4 (G): N 113.786 113.786 111.736 2.050 RESID 5 (G): N 106.038 106.038 106.392 -0.354 RESID 6 (S): N 113.995 113.995 114.802 -0.807 RESID 7 (L): N 125.521 125.521 122.658 2.863 RESID 8 (K): N 124.096 124.096 124.187 -0.091 RESID 9 (V): N 123.243 123.243 125.542 -2.299 RESID 10 (Y): N 126.655 126.655 129.713 -3.058 RESID 11 (G): N 119.562 119.562 114.513 5.049 RESID 12 (G): N 107.291 107.291 109.231 -1.940 RESID 13 (E): N 119.155 119.155 118.898 0.257 RESID 14 (I): N 115.190 115.190 118.636 -3.446 RESID 15 (V): N 119.949 119.949 118.751 1.198 RESID 17 (T): N 103.164 103.164 110.434 -7.270 RESID 18 (R): N 122.748 122.748 120.837 1.911 RESID 20 (Y): N 110.918 110.918 115.233 -4.315 RESID 21 (V): N 111.879 111.879 122.465 -10.586 RESID 22 (S): N 117.032 117.032 124.083 -7.051 RESID 23 (I): N 117.748 117.748 120.839 -3.091 RESID 24 (L): N 122.397 122.397 123.975 -1.578 RESID 25 (A): N 125.072 125.072 127.734 -2.662 RESID 26 (E): N 119.074 119.074 120.939 -1.865 RESID 28 (N): N 114.485 114.485 115.796 -1.311 RESID 29 (E): N 120.745 120.745 119.198 1.547 RESID 30 (N): N 120.486 120.486 119.250 1.236 RESID 31 (A): N 120.224 120.224 121.962 -1.738 RESID 32 (D): N 121.731 121.731 118.013 3.718 RESID 36 (G): N 104.484 104.484 106.354 -1.870 RESID 37 (A): N 123.947 123.947 124.556 -0.609 RESID 39 (L): N 115.676 115.676 119.701 -4.025 RESID 41 (K): N 118.108 118.108 118.792 -0.684 RESID 42 (Y): N 115.966 115.966 115.429 0.537 RESID 43 (G): N 109.685 109.685 107.403 2.282 RESID 44 (L): N 119.142 119.142 118.107 1.035 RESID 45 (E): N 123.307 123.307 122.241 1.066 RESID 47 (S): N 116.905 116.905 114.647 2.258 RESID 48 (K): N 120.472 120.472 123.423 -2.951 RESID 49 (D): N 115.031 115.031 117.537 -2.506 RESID 50 (D): N 117.906 117.906 116.561 1.345 RESID 51 (F): N 118.235 118.235 117.017 1.218 RESID 52 (I): N 113.467 113.467 114.720 -1.253 RESID 53 (L): N 124.787 124.787 120.382 4.405 RESID 54 (V): N 118.428 118.428 114.146 4.282 RESID 55 (E): N 123.152 123.152 127.329 -4.177 RESID 56 (V): N 131.990 131.990 126.889 5.101 RESID 58 (N): N 123.474 123.474 121.044 2.430 RESID 61 (D): N 120.118 120.118 117.722 2.396 RESID 62 (R): N 119.797 119.797 121.378 -1.581 RESID 63 (K): N 120.568 120.568 119.696 0.872 RESID 64 (S): N 115.373 115.373 112.545 2.828 RESID 66 (S): N 114.141 114.141 115.060 -0.919 RESID 67 (D): N 121.092 121.092 119.111 1.981 RESID 68 (L): N 121.631 121.631 119.419 2.212 RESID 69 (R): N 120.955 120.955 120.137 0.818 RESID 72 (D): N 124.419 124.419 126.731 -2.312 RESID 73 (G): N 106.950 106.950 106.767 0.183 RESID 74 (R): N 124.041 124.041 120.322 3.719 RESID 76 (I): N 128.174 128.174 126.369 1.805 RESID 79 (T): N 99.761 99.761 111.422 -11.661 RESID 80 (E): N 125.689 125.689 121.691 3.998 RESID 83 (L): N 117.569 117.569 118.538 -0.969 RESID 84 (F): N 120.110 120.110 118.580 1.530 RESID 85 (E): N 118.490 118.490 118.770 -0.280 RESID 86 (M): N 116.913 116.913 117.877 -0.964 RESID 87 (T): N 110.658 110.658 114.113 -3.455 RESID 88 (A): N 125.212 125.212 123.281 1.931 RESID 89 (R): N 116.598 116.598 115.880 0.718 RESID 90 (S): N 114.753 114.753 113.950 0.803 RESID 91 (G): N 111.130 111.130 109.546 1.584 RESID 93 (G): N 108.305 108.305 110.609 -2.304 RESID 94 (E): N 121.241 121.241 117.739 3.502 RESID 95 (N): N 117.386 117.386 121.177 -3.791 RESID 96 (G): N 107.435 107.435 113.253 -5.818 RESID 97 (F): N 119.193 119.193 123.573 -4.380 RESID 99 (S): N 115.030 115.030 114.092 0.938 RESID 100 (F): N 115.861 115.861 116.603 -0.742 RESID 101 (L): N 119.733 119.733 122.864 -3.131 RESID 102 (A): N 123.140 123.140 128.883 -5.743 RESID 103 (I): N 117.964 117.964 120.073 -2.109 RESID 105 (R): N 121.898 121.898 120.937 0.961 RESID 106 (K): N 125.546 125.546 124.382 1.164 N HA C CA CB H RESID 4 (G): 2.050 ----- ----- ----- ----- ----- RESID 5 (G): -0.354 ----- ----- ----- ----- ----- RESID 6 (S): -0.807 ----- ----- ----- ----- ----- RESID 7 (L): 2.863 ----- ----- ----- ----- ----- RESID 8 (K): -0.091 ----- ----- ----- ----- ----- RESID 9 (V): -2.299 ----- ----- ----- ----- ----- RESID 10 (Y): -3.058 ----- ----- ----- ----- ----- RESID 11 (G): 5.049 ----- ----- ----- ----- ----- RESID 12 (G): -1.940 ----- ----- ----- ----- ----- RESID 13 (E): 0.257 ----- ----- ----- ----- ----- RESID 14 (I): -3.446 ----- ----- ----- ----- ----- RESID 15 (V): 1.198 ----- ----- ----- ----- ----- RESID 17 (T): -7.270 ----- ----- ----- ----- ----- RESID 18 (R): 1.911 ----- ----- ----- ----- ----- RESID 20 (Y): -4.315 ----- ----- ----- ----- ----- RESID 21 (V): -10.586 ----- ----- ----- ----- ----- RESID 22 (S): -7.051 ----- ----- ----- ----- ----- RESID 23 (I): -3.091 ----- ----- ----- ----- ----- RESID 24 (L): -1.578 ----- ----- ----- ----- ----- RESID 25 (A): -2.662 ----- ----- ----- ----- ----- RESID 26 (E): -1.865 ----- ----- ----- ----- ----- RESID 28 (N): -1.311 ----- ----- ----- ----- ----- RESID 29 (E): 1.547 ----- ----- ----- ----- ----- RESID 30 (N): 1.236 ----- ----- ----- ----- ----- RESID 31 (A): -1.738 ----- ----- ----- ----- ----- RESID 32 (D): 3.718 ----- ----- ----- ----- ----- RESID 36 (G): -1.870 ----- ----- ----- ----- ----- RESID 37 (A): -0.609 ----- ----- ----- ----- ----- RESID 39 (L): -4.025 ----- ----- ----- ----- ----- RESID 41 (K): -0.684 ----- ----- ----- ----- ----- RESID 42 (Y): 0.537 ----- ----- ----- ----- ----- RESID 43 (G): 2.282 ----- ----- ----- ----- ----- RESID 44 (L): 1.035 ----- ----- ----- ----- ----- RESID 45 (E): 1.066 ----- ----- ----- ----- ----- RESID 47 (S): 2.258 ----- ----- ----- ----- ----- RESID 48 (K): -2.951 ----- ----- ----- ----- ----- RESID 49 (D): -2.506 ----- ----- ----- ----- ----- RESID 50 (D): 1.345 ----- ----- ----- ----- ----- RESID 51 (F): 1.218 ----- ----- ----- ----- ----- RESID 52 (I): -1.253 ----- ----- ----- ----- ----- RESID 53 (L): 4.405 ----- ----- ----- ----- ----- RESID 54 (V): 4.282 ----- ----- ----- ----- ----- RESID 55 (E): -4.177 ----- ----- ----- ----- ----- RESID 56 (V): 5.101 ----- ----- ----- ----- ----- RESID 58 (N): 2.430 ----- ----- ----- ----- ----- RESID 61 (D): 2.396 ----- ----- ----- ----- ----- RESID 62 (R): -1.581 ----- ----- ----- ----- ----- RESID 63 (K): 0.872 ----- ----- ----- ----- ----- RESID 64 (S): 2.828 ----- ----- ----- ----- ----- RESID 66 (S): -0.919 ----- ----- ----- ----- ----- RESID 67 (D): 1.981 ----- ----- ----- ----- ----- RESID 68 (L): 2.212 ----- ----- ----- ----- ----- RESID 69 (R): 0.818 ----- ----- ----- ----- ----- RESID 72 (D): -2.312 ----- ----- ----- ----- ----- RESID 73 (G): 0.183 ----- ----- ----- ----- ----- RESID 74 (R): 3.719 ----- ----- ----- ----- ----- RESID 76 (I): 1.805 ----- ----- ----- ----- ----- RESID 79 (T): -11.661 ----- ----- ----- ----- ----- RESID 80 (E): 3.998 ----- ----- ----- ----- ----- RESID 83 (L): -0.969 ----- ----- ----- ----- ----- RESID 84 (F): 1.530 ----- ----- ----- ----- ----- RESID 85 (E): -0.280 ----- ----- ----- ----- ----- RESID 86 (M): -0.964 ----- ----- ----- ----- ----- RESID 87 (T): -3.455 ----- ----- ----- ----- ----- RESID 88 (A): 1.931 ----- ----- ----- ----- ----- RESID 89 (R): 0.718 ----- ----- ----- ----- ----- RESID 90 (S): 0.803 ----- ----- ----- ----- ----- RESID 91 (G): 1.584 ----- ----- ----- ----- ----- RESID 93 (G): -2.304 ----- ----- ----- ----- ----- RESID 94 (E): 3.502 ----- ----- ----- ----- ----- RESID 95 (N): -3.791 ----- ----- ----- ----- ----- RESID 96 (G): -5.818 ----- ----- ----- ----- ----- RESID 97 (F): -4.380 ----- ----- ----- ----- ----- RESID 99 (S): 0.938 ----- ----- ----- ----- ----- RESID 100 (F): -0.742 ----- ----- ----- ----- ----- RESID 101 (L): -3.131 ----- ----- ----- ----- ----- RESID 102 (A): -5.743 ----- ----- ----- ----- ----- RESID 103 (I): -2.109 ----- ----- ----- ----- ----- RESID 105 (R): 0.961 ----- ----- ----- ----- ----- RESID 106 (K): 1.164 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 81 Average Difference: 0.520 +/- 3.225 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 120.250 1.969 RESID 4 (G): N 113.786 113.786 106.056 7.730 RESID 5 (G): N 106.038 106.038 108.479 -2.441 RESID 6 (S): N 113.995 113.995 116.837 -2.842 RESID 7 (L): N 125.521 125.521 124.367 1.154 RESID 8 (K): N 124.096 124.096 125.829 -1.733 RESID 9 (V): N 123.243 123.243 127.804 -4.561 RESID 10 (Y): N 126.655 126.655 130.077 -3.422 RESID 11 (G): N 119.562 119.562 115.165 4.397 RESID 12 (G): N 107.291 107.291 109.396 -2.105 RESID 13 (E): N 119.155 119.155 118.461 0.694 RESID 14 (I): N 115.190 115.190 117.395 -2.205 RESID 15 (V): N 119.949 119.949 118.866 1.083 RESID 17 (T): N 103.164 103.164 111.321 -8.157 RESID 18 (R): N 122.748 122.748 120.682 2.066 RESID 20 (Y): N 110.918 110.918 114.051 -3.133 RESID 21 (V): N 111.879 111.879 121.396 -9.517 RESID 22 (S): N 117.032 117.032 120.040 -3.008 RESID 23 (I): N 117.748 117.748 118.210 -0.462 RESID 24 (L): N 122.397 122.397 124.162 -1.765 RESID 25 (A): N 125.072 125.072 127.699 -2.627 RESID 26 (E): N 119.074 119.074 121.290 -2.216 RESID 28 (N): N 114.485 114.485 114.179 0.306 RESID 29 (E): N 120.745 120.745 120.922 -0.177 RESID 30 (N): N 120.486 120.486 122.432 -1.946 RESID 31 (A): N 120.224 120.224 120.871 -0.647 RESID 32 (D): N 121.731 121.731 119.980 1.751 RESID 36 (G): N 104.484 104.484 106.343 -1.859 RESID 37 (A): N 123.947 123.947 124.798 -0.851 RESID 39 (L): N 115.676 115.676 119.448 -3.772 RESID 41 (K): N 118.108 118.108 118.799 -0.691 RESID 42 (Y): N 115.966 115.966 115.555 0.411 RESID 43 (G): N 109.685 109.685 107.847 1.838 RESID 44 (L): N 119.142 119.142 118.873 0.269 RESID 45 (E): N 123.307 123.307 121.793 1.514 RESID 47 (S): N 116.905 116.905 114.503 2.402 RESID 48 (K): N 120.472 120.472 122.695 -2.223 RESID 49 (D): N 115.031 115.031 119.286 -4.255 RESID 50 (D): N 117.906 117.906 116.953 0.953 RESID 51 (F): N 118.235 118.235 117.515 0.720 RESID 52 (I): N 113.467 113.467 115.318 -1.851 RESID 53 (L): N 124.787 124.787 120.981 3.806 RESID 54 (V): N 118.428 118.428 114.973 3.455 RESID 55 (E): N 123.152 123.152 127.003 -3.851 RESID 56 (V): N 131.990 131.990 126.308 5.682 RESID 58 (N): N 123.474 123.474 122.233 1.241 RESID 61 (D): N 120.118 120.118 119.092 1.026 RESID 62 (R): N 119.797 119.797 120.826 -1.029 RESID 63 (K): N 120.568 120.568 119.099 1.469 RESID 64 (S): N 115.373 115.373 112.610 2.763 RESID 66 (S): N 114.141 114.141 112.097 2.044 RESID 67 (D): N 121.092 121.092 120.835 0.257 RESID 68 (L): N 121.631 121.631 115.781 5.850 RESID 69 (R): N 120.955 120.955 120.883 0.072 RESID 72 (D): N 124.419 124.419 127.643 -3.224 RESID 73 (G): N 106.950 106.950 107.682 -0.732 RESID 74 (R): N 124.041 124.041 119.407 4.634 RESID 76 (I): N 128.174 128.174 126.199 1.975 RESID 79 (T): N 99.761 99.761 112.680 -12.919 RESID 80 (E): N 125.689 125.689 121.272 4.417 RESID 83 (L): N 117.569 117.569 118.922 -1.353 RESID 84 (F): N 120.110 120.110 118.286 1.824 RESID 85 (E): N 118.490 118.490 119.044 -0.554 RESID 86 (M): N 116.913 116.913 119.169 -2.256 RESID 87 (T): N 110.658 110.658 112.026 -1.368 RESID 88 (A): N 125.212 125.212 123.404 1.808 RESID 89 (R): N 116.598 116.598 119.381 -2.783 RESID 90 (S): N 114.753 114.753 113.609 1.144 RESID 91 (G): N 111.130 111.130 108.935 2.195 RESID 93 (G): N 108.305 108.305 108.734 -0.429 RESID 94 (E): N 121.241 121.241 119.613 1.628 RESID 95 (N): N 117.386 117.386 116.456 0.930 RESID 96 (G): N 107.435 107.435 108.636 -1.201 RESID 97 (F): N 119.193 119.193 120.063 -0.870 RESID 99 (S): N 115.030 115.030 114.397 0.633 RESID 100 (F): N 115.861 115.861 117.485 -1.624 RESID 101 (L): N 119.733 119.733 122.181 -2.448 RESID 102 (A): N 123.140 123.140 128.747 -5.607 RESID 103 (I): N 117.964 117.964 120.053 -2.089 RESID 105 (R): N 121.898 121.898 123.379 -1.481 RESID 106 (K): N 125.546 125.546 129.350 -3.804 N HA C CA CB H RESID 4 (G): 7.730 ----- ----- ----- ----- ----- RESID 5 (G): -2.441 ----- ----- ----- ----- ----- RESID 6 (S): -2.842 ----- ----- ----- ----- ----- RESID 7 (L): 1.154 ----- ----- ----- ----- ----- RESID 8 (K): -1.733 ----- ----- ----- ----- ----- RESID 9 (V): -4.561 ----- ----- ----- ----- ----- RESID 10 (Y): -3.422 ----- ----- ----- ----- ----- RESID 11 (G): 4.397 ----- ----- ----- ----- ----- RESID 12 (G): -2.105 ----- ----- ----- ----- ----- RESID 13 (E): 0.694 ----- ----- ----- ----- ----- RESID 14 (I): -2.205 ----- ----- ----- ----- ----- RESID 15 (V): 1.083 ----- ----- ----- ----- ----- RESID 17 (T): -8.157 ----- ----- ----- ----- ----- RESID 18 (R): 2.066 ----- ----- ----- ----- ----- RESID 20 (Y): -3.133 ----- ----- ----- ----- ----- RESID 21 (V): -9.517 ----- ----- ----- ----- ----- RESID 22 (S): -3.008 ----- ----- ----- ----- ----- RESID 23 (I): -0.462 ----- ----- ----- ----- ----- RESID 24 (L): -1.765 ----- ----- ----- ----- ----- RESID 25 (A): -2.627 ----- ----- ----- ----- ----- RESID 26 (E): -2.216 ----- ----- ----- ----- ----- RESID 28 (N): 0.306 ----- ----- ----- ----- ----- RESID 29 (E): -0.177 ----- ----- ----- ----- ----- RESID 30 (N): -1.946 ----- ----- ----- ----- ----- RESID 31 (A): -0.647 ----- ----- ----- ----- ----- RESID 32 (D): 1.751 ----- ----- ----- ----- ----- RESID 36 (G): -1.859 ----- ----- ----- ----- ----- RESID 37 (A): -0.851 ----- ----- ----- ----- ----- RESID 39 (L): -3.772 ----- ----- ----- ----- ----- RESID 41 (K): -0.691 ----- ----- ----- ----- ----- RESID 42 (Y): 0.411 ----- ----- ----- ----- ----- RESID 43 (G): 1.838 ----- ----- ----- ----- ----- RESID 44 (L): 0.269 ----- ----- ----- ----- ----- RESID 45 (E): 1.514 ----- ----- ----- ----- ----- RESID 47 (S): 2.402 ----- ----- ----- ----- ----- RESID 48 (K): -2.223 ----- ----- ----- ----- ----- RESID 49 (D): -4.255 ----- ----- ----- ----- ----- RESID 50 (D): 0.953 ----- ----- ----- ----- ----- RESID 51 (F): 0.720 ----- ----- ----- ----- ----- RESID 52 (I): -1.851 ----- ----- ----- ----- ----- RESID 53 (L): 3.806 ----- ----- ----- ----- ----- RESID 54 (V): 3.455 ----- ----- ----- ----- ----- RESID 55 (E): -3.851 ----- ----- ----- ----- ----- RESID 56 (V): 5.682 ----- ----- ----- ----- ----- RESID 58 (N): 1.241 ----- ----- ----- ----- ----- RESID 61 (D): 1.026 ----- ----- ----- ----- ----- RESID 62 (R): -1.029 ----- ----- ----- ----- ----- RESID 63 (K): 1.469 ----- ----- ----- ----- ----- RESID 64 (S): 2.763 ----- ----- ----- ----- ----- RESID 66 (S): 2.044 ----- ----- ----- ----- ----- RESID 67 (D): 0.257 ----- ----- ----- ----- ----- RESID 68 (L): 5.850 ----- ----- ----- ----- ----- RESID 69 (R): 0.072 ----- ----- ----- ----- ----- RESID 72 (D): -3.224 ----- ----- ----- ----- ----- RESID 73 (G): -0.732 ----- ----- ----- ----- ----- RESID 74 (R): 4.634 ----- ----- ----- ----- ----- RESID 76 (I): 1.975 ----- ----- ----- ----- ----- RESID 79 (T): -12.919 ----- ----- ----- ----- ----- RESID 80 (E): 4.417 ----- ----- ----- ----- ----- RESID 83 (L): -1.353 ----- ----- ----- ----- ----- RESID 84 (F): 1.824 ----- ----- ----- ----- ----- RESID 85 (E): -0.554 ----- ----- ----- ----- ----- RESID 86 (M): -2.256 ----- ----- ----- ----- ----- RESID 87 (T): -1.368 ----- ----- ----- ----- ----- RESID 88 (A): 1.808 ----- ----- ----- ----- ----- RESID 89 (R): -2.783 ----- ----- ----- ----- ----- RESID 90 (S): 1.144 ----- ----- ----- ----- ----- RESID 91 (G): 2.195 ----- ----- ----- ----- ----- RESID 93 (G): -0.429 ----- ----- ----- ----- ----- RESID 94 (E): 1.628 ----- ----- ----- ----- ----- RESID 95 (N): 0.930 ----- ----- ----- ----- ----- RESID 96 (G): -1.201 ----- ----- ----- ----- ----- RESID 97 (F): -0.870 ----- ----- ----- ----- ----- RESID 99 (S): 0.633 ----- ----- ----- ----- ----- RESID 100 (F): -1.624 ----- ----- ----- ----- ----- RESID 101 (L): -2.448 ----- ----- ----- ----- ----- RESID 102 (A): -5.607 ----- ----- ----- ----- ----- RESID 103 (I): -2.089 ----- ----- ----- ----- ----- RESID 105 (R): -1.481 ----- ----- ----- ----- ----- RESID 106 (K): -3.804 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 81 Average Difference: 0.494 +/- 3.224 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 125.005 -2.786 RESID 4 (G): N 113.786 113.786 105.995 7.791 RESID 5 (G): N 106.038 106.038 107.769 -1.731 RESID 6 (S): N 113.995 113.995 117.486 -3.491 RESID 7 (L): N 125.521 125.521 125.141 0.380 RESID 8 (K): N 124.096 124.096 125.730 -1.634 RESID 9 (V): N 123.243 123.243 126.920 -3.677 RESID 10 (Y): N 126.655 126.655 128.570 -1.915 RESID 11 (G): N 119.562 119.562 115.140 4.422 RESID 12 (G): N 107.291 107.291 110.212 -2.921 RESID 13 (E): N 119.155 119.155 123.394 -4.239 RESID 14 (I): N 115.190 115.190 119.061 -3.871 RESID 15 (V): N 119.949 119.949 117.269 2.680 RESID 17 (T): N 103.164 103.164 111.227 -8.063 RESID 18 (R): N 122.748 122.748 121.177 1.571 RESID 20 (Y): N 110.918 110.918 113.650 -2.732 RESID 21 (V): N 111.879 111.879 121.221 -9.342 RESID 22 (S): N 117.032 117.032 122.094 -5.062 RESID 23 (I): N 117.748 117.748 119.500 -1.752 RESID 24 (L): N 122.397 122.397 123.685 -1.288 RESID 25 (A): N 125.072 125.072 125.778 -0.706 RESID 26 (E): N 119.074 119.074 120.221 -1.147 RESID 28 (N): N 114.485 114.485 113.632 0.853 RESID 29 (E): N 120.745 120.745 120.919 -0.174 RESID 30 (N): N 120.486 120.486 119.844 0.642 RESID 31 (A): N 120.224 120.224 122.597 -2.373 RESID 32 (D): N 121.731 121.731 117.453 4.278 RESID 36 (G): N 104.484 104.484 106.345 -1.861 RESID 37 (A): N 123.947 123.947 125.449 -1.502 RESID 39 (L): N 115.676 115.676 119.955 -4.279 RESID 41 (K): N 118.108 118.108 117.298 0.810 RESID 42 (Y): N 115.966 115.966 115.713 0.253 RESID 43 (G): N 109.685 109.685 106.844 2.841 RESID 44 (L): N 119.142 119.142 119.862 -0.720 RESID 45 (E): N 123.307 123.307 121.206 2.101 RESID 47 (S): N 116.905 116.905 114.269 2.636 RESID 48 (K): N 120.472 120.472 123.337 -2.865 RESID 49 (D): N 115.031 115.031 117.425 -2.394 RESID 50 (D): N 117.906 117.906 115.804 2.102 RESID 51 (F): N 118.235 118.235 116.058 2.177 RESID 52 (I): N 113.467 113.467 114.607 -1.140 RESID 53 (L): N 124.787 124.787 120.777 4.010 RESID 54 (V): N 118.428 118.428 114.462 3.966 RESID 55 (E): N 123.152 123.152 127.537 -4.385 RESID 56 (V): N 131.990 131.990 127.235 4.755 RESID 58 (N): N 123.474 123.474 119.639 3.835 RESID 61 (D): N 120.118 120.118 120.477 -0.359 RESID 62 (R): N 119.797 119.797 114.052 5.745 RESID 63 (K): N 120.568 120.568 117.636 2.932 RESID 64 (S): N 115.373 115.373 115.106 0.267 RESID 66 (S): N 114.141 114.141 113.845 0.296 RESID 67 (D): N 121.092 121.092 120.476 0.616 RESID 68 (L): N 121.631 121.631 120.868 0.763 RESID 69 (R): N 120.955 120.955 122.226 -1.271 RESID 72 (D): N 124.419 124.419 127.384 -2.965 RESID 73 (G): N 106.950 106.950 108.790 -1.840 RESID 74 (R): N 124.041 124.041 122.149 1.892 RESID 76 (I): N 128.174 128.174 126.460 1.714 RESID 79 (T): N 99.761 99.761 105.366 -5.605 RESID 80 (E): N 125.689 125.689 121.967 3.722 RESID 83 (L): N 117.569 117.569 118.640 -1.071 RESID 84 (F): N 120.110 120.110 118.739 1.371 RESID 85 (E): N 118.490 118.490 118.974 -0.484 RESID 86 (M): N 116.913 116.913 118.789 -1.876 RESID 87 (T): N 110.658 110.658 115.110 -4.452 RESID 88 (A): N 125.212 125.212 122.998 2.214 RESID 89 (R): N 116.598 116.598 117.974 -1.376 RESID 90 (S): N 114.753 114.753 114.239 0.514 RESID 91 (G): N 111.130 111.130 113.268 -2.138 RESID 93 (G): N 108.305 108.305 107.215 1.090 RESID 94 (E): N 121.241 121.241 122.662 -1.421 RESID 95 (N): N 117.386 117.386 120.328 -2.942 RESID 96 (G): N 107.435 107.435 108.514 -1.079 RESID 97 (F): N 119.193 119.193 121.059 -1.866 RESID 99 (S): N 115.030 115.030 115.670 -0.640 RESID 100 (F): N 115.861 115.861 119.225 -3.364 RESID 101 (L): N 119.733 119.733 122.260 -2.527 RESID 102 (A): N 123.140 123.140 128.540 -5.400 RESID 103 (I): N 117.964 117.964 119.511 -1.547 RESID 105 (R): N 121.898 121.898 122.142 -0.244 RESID 106 (K): N 125.546 125.546 124.541 1.005 N HA C CA CB H RESID 4 (G): 7.791 ----- ----- ----- ----- ----- RESID 5 (G): -1.731 ----- ----- ----- ----- ----- RESID 6 (S): -3.491 ----- ----- ----- ----- ----- RESID 7 (L): 0.380 ----- ----- ----- ----- ----- RESID 8 (K): -1.634 ----- ----- ----- ----- ----- RESID 9 (V): -3.677 ----- ----- ----- ----- ----- RESID 10 (Y): -1.915 ----- ----- ----- ----- ----- RESID 11 (G): 4.422 ----- ----- ----- ----- ----- RESID 12 (G): -2.921 ----- ----- ----- ----- ----- RESID 13 (E): -4.239 ----- ----- ----- ----- ----- RESID 14 (I): -3.871 ----- ----- ----- ----- ----- RESID 15 (V): 2.680 ----- ----- ----- ----- ----- RESID 17 (T): -8.063 ----- ----- ----- ----- ----- RESID 18 (R): 1.571 ----- ----- ----- ----- ----- RESID 20 (Y): -2.732 ----- ----- ----- ----- ----- RESID 21 (V): -9.342 ----- ----- ----- ----- ----- RESID 22 (S): -5.062 ----- ----- ----- ----- ----- RESID 23 (I): -1.752 ----- ----- ----- ----- ----- RESID 24 (L): -1.288 ----- ----- ----- ----- ----- RESID 25 (A): -0.706 ----- ----- ----- ----- ----- RESID 26 (E): -1.147 ----- ----- ----- ----- ----- RESID 28 (N): 0.853 ----- ----- ----- ----- ----- RESID 29 (E): -0.174 ----- ----- ----- ----- ----- RESID 30 (N): 0.642 ----- ----- ----- ----- ----- RESID 31 (A): -2.373 ----- ----- ----- ----- ----- RESID 32 (D): 4.278 ----- ----- ----- ----- ----- RESID 36 (G): -1.861 ----- ----- ----- ----- ----- RESID 37 (A): -1.502 ----- ----- ----- ----- ----- RESID 39 (L): -4.279 ----- ----- ----- ----- ----- RESID 41 (K): 0.810 ----- ----- ----- ----- ----- RESID 42 (Y): 0.253 ----- ----- ----- ----- ----- RESID 43 (G): 2.841 ----- ----- ----- ----- ----- RESID 44 (L): -0.720 ----- ----- ----- ----- ----- RESID 45 (E): 2.101 ----- ----- ----- ----- ----- RESID 47 (S): 2.636 ----- ----- ----- ----- ----- RESID 48 (K): -2.865 ----- ----- ----- ----- ----- RESID 49 (D): -2.394 ----- ----- ----- ----- ----- RESID 50 (D): 2.102 ----- ----- ----- ----- ----- RESID 51 (F): 2.177 ----- ----- ----- ----- ----- RESID 52 (I): -1.140 ----- ----- ----- ----- ----- RESID 53 (L): 4.010 ----- ----- ----- ----- ----- RESID 54 (V): 3.966 ----- ----- ----- ----- ----- RESID 55 (E): -4.385 ----- ----- ----- ----- ----- RESID 56 (V): 4.755 ----- ----- ----- ----- ----- RESID 58 (N): 3.835 ----- ----- ----- ----- ----- RESID 61 (D): -0.359 ----- ----- ----- ----- ----- RESID 62 (R): 5.745 ----- ----- ----- ----- ----- RESID 63 (K): 2.932 ----- ----- ----- ----- ----- RESID 64 (S): 0.267 ----- ----- ----- ----- ----- RESID 66 (S): 0.296 ----- ----- ----- ----- ----- RESID 67 (D): 0.616 ----- ----- ----- ----- ----- RESID 68 (L): 0.763 ----- ----- ----- ----- ----- RESID 69 (R): -1.271 ----- ----- ----- ----- ----- RESID 72 (D): -2.965 ----- ----- ----- ----- ----- RESID 73 (G): -1.840 ----- ----- ----- ----- ----- RESID 74 (R): 1.892 ----- ----- ----- ----- ----- RESID 76 (I): 1.714 ----- ----- ----- ----- ----- RESID 79 (T): -5.605 ----- ----- ----- ----- ----- RESID 80 (E): 3.722 ----- ----- ----- ----- ----- RESID 83 (L): -1.071 ----- ----- ----- ----- ----- RESID 84 (F): 1.371 ----- ----- ----- ----- ----- RESID 85 (E): -0.484 ----- ----- ----- ----- ----- RESID 86 (M): -1.876 ----- ----- ----- ----- ----- RESID 87 (T): -4.452 ----- ----- ----- ----- ----- RESID 88 (A): 2.214 ----- ----- ----- ----- ----- RESID 89 (R): -1.376 ----- ----- ----- ----- ----- RESID 90 (S): 0.514 ----- ----- ----- ----- ----- RESID 91 (G): -2.138 ----- ----- ----- ----- ----- RESID 93 (G): 1.090 ----- ----- ----- ----- ----- RESID 94 (E): -1.421 ----- ----- ----- ----- ----- RESID 95 (N): -2.942 ----- ----- ----- ----- ----- RESID 96 (G): -1.079 ----- ----- ----- ----- ----- RESID 97 (F): -1.866 ----- ----- ----- ----- ----- RESID 99 (S): -0.640 ----- ----- ----- ----- ----- RESID 100 (F): -3.364 ----- ----- ----- ----- ----- RESID 101 (L): -2.527 ----- ----- ----- ----- ----- RESID 102 (A): -5.400 ----- ----- ----- ----- ----- RESID 103 (I): -1.547 ----- ----- ----- ----- ----- RESID 105 (R): -0.244 ----- ----- ----- ----- ----- RESID 106 (K): 1.005 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 81 Average Difference: 0.571 +/- 3.034 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (F): N 122.219 122.219 122.736 -0.517 RESID 4 (G): N 113.786 113.786 111.453 2.333 RESID 5 (G): N 106.038 106.038 109.013 -2.975 RESID 6 (S): N 113.995 113.995 114.641 -0.646 RESID 7 (L): N 125.521 125.521 124.269 1.252 RESID 8 (K): N 124.096 124.096 124.434 -0.338 RESID 9 (V): N 123.243 123.243 126.051 -2.808 RESID 10 (Y): N 126.655 126.655 129.624 -2.969 RESID 11 (G): N 119.562 119.562 115.022 4.540 RESID 12 (G): N 107.291 107.291 107.156 0.135 RESID 13 (E): N 119.155 119.155 117.938 1.217 RESID 14 (I): N 115.190 115.190 119.073 -3.883 RESID 15 (V): N 119.949 119.949 118.529 1.420 RESID 17 (T): N 103.164 103.164 110.808 -7.644 RESID 18 (R): N 122.748 122.748 121.922 0.826 RESID 20 (Y): N 110.918 110.918 115.049 -4.131 RESID 21 (V): N 111.879 111.879 123.293 -11.414 RESID 22 (S): N 117.032 117.032 122.160 -5.128 RESID 23 (I): N 117.748 117.748 121.299 -3.551 RESID 24 (L): N 122.397 122.397 125.768 -3.371 RESID 25 (A): N 125.072 125.072 127.431 -2.359 RESID 26 (E): N 119.074 119.074 120.756 -1.682 RESID 28 (N): N 114.485 114.485 114.488 -0.003 RESID 29 (E): N 120.745 120.745 120.898 -0.153 RESID 30 (N): N 120.486 120.486 119.293 1.193 RESID 31 (A): N 120.224 120.224 121.590 -1.366 RESID 32 (D): N 121.731 121.731 118.795 2.936 RESID 36 (G): N 104.484 104.484 106.590 -2.106 RESID 37 (A): N 123.947 123.947 124.500 -0.553 RESID 39 (L): N 115.676 115.676 119.627 -3.951 RESID 41 (K): N 118.108 118.108 117.590 0.518 RESID 42 (Y): N 115.966 115.966 116.965 -0.999 RESID 43 (G): N 109.685 109.685 106.692 2.993 RESID 44 (L): N 119.142 119.142 118.170 0.972 RESID 45 (E): N 123.307 123.307 121.150 2.157 RESID 47 (S): N 116.905 116.905 114.994 1.911 RESID 48 (K): N 120.472 120.472 119.579 0.893 RESID 49 (D): N 115.031 115.031 118.218 -3.187 RESID 50 (D): N 117.906 117.906 117.800 0.106 RESID 51 (F): N 118.235 118.235 116.821 1.414 RESID 52 (I): N 113.467 113.467 114.562 -1.095 RESID 53 (L): N 124.787 124.787 120.048 4.739 RESID 54 (V): N 118.428 118.428 114.738 3.690 RESID 55 (E): N 123.152 123.152 122.823 0.329 RESID 56 (V): N 131.990 131.990 126.160 5.830 RESID 58 (N): N 123.474 123.474 123.201 0.273 RESID 61 (D): N 120.118 120.118 119.744 0.374 RESID 62 (R): N 119.797 119.797 116.399 3.398 RESID 63 (K): N 120.568 120.568 120.012 0.556 RESID 64 (S): N 115.373 115.373 113.412 1.961 RESID 66 (S): N 114.141 114.141 115.293 -1.152 RESID 67 (D): N 121.092 121.092 126.266 -5.174 RESID 68 (L): N 121.631 121.631 117.570 4.061 RESID 69 (R): N 120.955 120.955 120.767 0.188 RESID 72 (D): N 124.419 124.419 118.514 5.905 RESID 73 (G): N 106.950 106.950 105.442 1.508 RESID 74 (R): N 124.041 124.041 119.347 4.694 RESID 76 (I): N 128.174 128.174 126.087 2.087 RESID 79 (T): N 99.761 99.761 105.027 -5.266 RESID 80 (E): N 125.689 125.689 121.989 3.700 RESID 83 (L): N 117.569 117.569 119.228 -1.659 RESID 84 (F): N 120.110 120.110 118.069 2.041 RESID 85 (E): N 118.490 118.490 118.896 -0.406 RESID 86 (M): N 116.913 116.913 118.220 -1.307 RESID 87 (T): N 110.658 110.658 111.467 -0.809 RESID 88 (A): N 125.212 125.212 122.977 2.235 RESID 89 (R): N 116.598 116.598 117.530 -0.932 RESID 90 (S): N 114.753 114.753 115.604 -0.851 RESID 91 (G): N 111.130 111.130 113.637 -2.507 RESID 93 (G): N 108.305 108.305 107.702 0.603 RESID 94 (E): N 121.241 121.241 121.528 -0.287 RESID 95 (N): N 117.386 117.386 119.207 -1.821 RESID 96 (G): N 107.435 107.435 104.663 2.772 RESID 97 (F): N 119.193 119.193 118.637 0.556 RESID 99 (S): N 115.030 115.030 111.486 3.544 RESID 100 (F): N 115.861 115.861 119.605 -3.744 RESID 101 (L): N 119.733 119.733 122.066 -2.333 RESID 102 (A): N 123.140 123.140 128.771 -5.631 RESID 103 (I): N 117.964 117.964 119.846 -1.882 RESID 105 (R): N 121.898 121.898 120.910 0.988 RESID 106 (K): N 125.546 125.546 125.227 0.319 N HA C CA CB H RESID 4 (G): 2.333 ----- ----- ----- ----- ----- RESID 5 (G): -2.975 ----- ----- ----- ----- ----- RESID 6 (S): -0.646 ----- ----- ----- ----- ----- RESID 7 (L): 1.252 ----- ----- ----- ----- ----- RESID 8 (K): -0.338 ----- ----- ----- ----- ----- RESID 9 (V): -2.808 ----- ----- ----- ----- ----- RESID 10 (Y): -2.969 ----- ----- ----- ----- ----- RESID 11 (G): 4.540 ----- ----- ----- ----- ----- RESID 12 (G): 0.135 ----- ----- ----- ----- ----- RESID 13 (E): 1.217 ----- ----- ----- ----- ----- RESID 14 (I): -3.883 ----- ----- ----- ----- ----- RESID 15 (V): 1.420 ----- ----- ----- ----- ----- RESID 17 (T): -7.644 ----- ----- ----- ----- ----- RESID 18 (R): 0.826 ----- ----- ----- ----- ----- RESID 20 (Y): -4.131 ----- ----- ----- ----- ----- RESID 21 (V): -11.414 ----- ----- ----- ----- ----- RESID 22 (S): -5.128 ----- ----- ----- ----- ----- RESID 23 (I): -3.551 ----- ----- ----- ----- ----- RESID 24 (L): -3.371 ----- ----- ----- ----- ----- RESID 25 (A): -2.359 ----- ----- ----- ----- ----- RESID 26 (E): -1.682 ----- ----- ----- ----- ----- RESID 28 (N): -0.003 ----- ----- ----- ----- ----- RESID 29 (E): -0.153 ----- ----- ----- ----- ----- RESID 30 (N): 1.193 ----- ----- ----- ----- ----- RESID 31 (A): -1.366 ----- ----- ----- ----- ----- RESID 32 (D): 2.936 ----- ----- ----- ----- ----- RESID 36 (G): -2.106 ----- ----- ----- ----- ----- RESID 37 (A): -0.553 ----- ----- ----- ----- ----- RESID 39 (L): -3.951 ----- ----- ----- ----- ----- RESID 41 (K): 0.518 ----- ----- ----- ----- ----- RESID 42 (Y): -0.999 ----- ----- ----- ----- ----- RESID 43 (G): 2.993 ----- ----- ----- ----- ----- RESID 44 (L): 0.972 ----- ----- ----- ----- ----- RESID 45 (E): 2.157 ----- ----- ----- ----- ----- RESID 47 (S): 1.911 ----- ----- ----- ----- ----- RESID 48 (K): 0.893 ----- ----- ----- ----- ----- RESID 49 (D): -3.187 ----- ----- ----- ----- ----- RESID 50 (D): 0.106 ----- ----- ----- ----- ----- RESID 51 (F): 1.414 ----- ----- ----- ----- ----- RESID 52 (I): -1.095 ----- ----- ----- ----- ----- RESID 53 (L): 4.739 ----- ----- ----- ----- ----- RESID 54 (V): 3.690 ----- ----- ----- ----- ----- RESID 55 (E): 0.329 ----- ----- ----- ----- ----- RESID 56 (V): 5.830 ----- ----- ----- ----- ----- RESID 58 (N): 0.273 ----- ----- ----- ----- ----- RESID 61 (D): 0.374 ----- ----- ----- ----- ----- RESID 62 (R): 3.398 ----- ----- ----- ----- ----- RESID 63 (K): 0.556 ----- ----- ----- ----- ----- RESID 64 (S): 1.961 ----- ----- ----- ----- ----- RESID 66 (S): -1.152 ----- ----- ----- ----- ----- RESID 67 (D): -5.174 ----- ----- ----- ----- ----- RESID 68 (L): 4.061 ----- ----- ----- ----- ----- RESID 69 (R): 0.188 ----- ----- ----- ----- ----- RESID 72 (D): 5.905 ----- ----- ----- ----- ----- RESID 73 (G): 1.508 ----- ----- ----- ----- ----- RESID 74 (R): 4.694 ----- ----- ----- ----- ----- RESID 76 (I): 2.087 ----- ----- ----- ----- ----- RESID 79 (T): -5.266 ----- ----- ----- ----- ----- RESID 80 (E): 3.700 ----- ----- ----- ----- ----- RESID 83 (L): -1.659 ----- ----- ----- ----- ----- RESID 84 (F): 2.041 ----- ----- ----- ----- ----- RESID 85 (E): -0.406 ----- ----- ----- ----- ----- RESID 86 (M): -1.307 ----- ----- ----- ----- ----- RESID 87 (T): -0.809 ----- ----- ----- ----- ----- RESID 88 (A): 2.235 ----- ----- ----- ----- ----- RESID 89 (R): -0.932 ----- ----- ----- ----- ----- RESID 90 (S): -0.851 ----- ----- ----- ----- ----- RESID 91 (G): -2.507 ----- ----- ----- ----- ----- RESID 93 (G): 0.603 ----- ----- ----- ----- ----- RESID 94 (E): -0.287 ----- ----- ----- ----- ----- RESID 95 (N): -1.821 ----- ----- ----- ----- ----- RESID 96 (G): 2.772 ----- ----- ----- ----- ----- RESID 97 (F): 0.556 ----- ----- ----- ----- ----- RESID 99 (S): 3.544 ----- ----- ----- ----- ----- RESID 100 (F): -3.744 ----- ----- ----- ----- ----- RESID 101 (L): -2.333 ----- ----- ----- ----- ----- RESID 102 (A): -5.631 ----- ----- ----- ----- ----- RESID 103 (I): -1.882 ----- ----- ----- ----- ----- RESID 105 (R): 0.988 ----- ----- ----- ----- ----- RESID 106 (K): 0.319 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 81 Average Difference: 0.240 +/- 3.035 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm