For BMRB entry 17939: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 123.946 0.218 RESID 2 (N): HA 5.513 5.513 5.285 0.228 RESID 2 (N): CA 52.999 52.999 52.629 0.370 RESID 2 (N): CB 39.634 39.634 39.720 -0.086 RESID 2 (N): H 8.971 8.971 8.485 0.486 RESID 3 (V): N 124.563 124.563 118.302 6.261 RESID 3 (V): HA 4.355 4.355 4.555 -0.200 RESID 3 (V): CA 61.075 61.075 60.331 0.744 RESID 3 (V): CB 35.355 35.355 33.508 1.847 RESID 3 (V): H 9.224 9.224 9.038 0.186 RESID 4 (T): N 124.879 124.879 122.689 2.190 RESID 4 (T): HA 4.614 4.614 4.227 0.387 RESID 4 (T): CA 64.242 64.242 63.186 1.056 RESID 4 (T): CB 69.615 69.615 68.413 1.202 RESID 4 (T): H 8.689 8.689 8.542 0.147 RESID 5 (V): N 129.059 129.059 122.830 6.229 RESID 5 (V): HA 4.272 4.272 4.785 -0.513 RESID 5 (V): CA 61.607 61.607 58.732 2.875 RESID 5 (V): CB 32.524 32.524 33.657 -1.133 RESID 5 (V): H 9.445 9.445 8.454 0.991 RESID 6 (E): N 129.140 129.140 125.385 3.755 RESID 6 (E): HA 4.757 4.757 4.406 0.351 RESID 6 (E): CA 54.970 54.970 55.940 -0.970 RESID 6 (E): CB 30.817 30.817 29.867 0.949 RESID 6 (E): H 8.490 8.490 8.432 0.058 RESID 7 (V): N 129.123 129.123 125.946 3.177 RESID 7 (V): HA 4.583 4.583 4.264 0.319 RESID 7 (V): CA 62.528 62.528 61.900 0.628 RESID 7 (V): CB 30.183 30.183 32.760 -2.577 RESID 7 (V): H 8.340 8.340 7.981 0.359 RESID 8 (V): N 129.891 129.891 126.268 3.623 RESID 8 (V): HA 3.670 3.670 3.998 -0.328 RESID 8 (V): CA 66.458 66.458 63.269 3.189 RESID 8 (V): CB 31.234 31.234 31.719 -0.485 RESID 8 (V): H 8.609 8.609 7.995 0.614 RESID 9 (G): N 116.667 116.667 113.748 2.919 RESID 9 (G): H 9.128 9.128 8.682 0.446 RESID 11 (E): HA 4.622 4.622 4.228 0.394 RESID 12 (T): N 120.374 120.374 116.016 4.358 RESID 12 (T): HA 5.353 5.353 4.526 0.827 RESID 12 (T): CA 62.307 62.307 62.572 -0.265 RESID 12 (T): CB 70.669 70.669 69.536 1.133 RESID 12 (T): H 8.876 8.876 8.340 0.536 RESID 13 (S): N 122.186 122.186 122.288 -0.102 RESID 13 (S): HA 4.887 4.887 4.914 -0.027 RESID 13 (S): CA 57.740 57.740 56.942 0.798 RESID 13 (S): CB 66.716 66.716 66.597 0.119 RESID 13 (S): H 8.850 8.850 8.337 0.513 RESID 14 (E): N 122.958 122.958 121.499 1.459 RESID 14 (E): HA 5.042 5.042 5.179 -0.137 RESID 14 (E): CA 55.686 55.686 55.093 0.593 RESID 14 (E): CB 30.487 30.487 31.755 -1.268 RESID 14 (E): H 8.639 8.639 8.642 -0.003 RESID 15 (V): N 123.906 123.906 122.009 1.897 RESID 15 (V): HA 4.472 4.472 4.156 0.316 RESID 15 (V): CA 60.589 60.589 58.809 1.780 RESID 15 (V): CB 35.210 35.210 35.344 -0.134 RESID 15 (V): H 9.120 9.120 8.715 0.405 RESID 16 (A): N 126.922 126.922 130.736 -3.814 RESID 16 (A): HA 5.251 5.251 4.381 0.870 RESID 16 (A): CA 51.060 51.060 51.697 -0.637 RESID 16 (A): CB 19.434 19.434 19.029 0.406 RESID 16 (A): H 8.322 8.322 8.420 -0.098 RESID 17 (V): N 118.038 118.038 119.990 -1.952 RESID 17 (V): HA 4.545 4.545 4.468 0.077 RESID 17 (V): CA 59.556 59.556 60.124 -0.568 RESID 17 (V): CB 35.224 35.224 34.978 0.246 RESID 17 (V): H 8.551 8.551 7.892 0.659 RESID 18 (D): N 123.842 123.842 119.713 4.129 RESID 18 (D): HA 4.610 4.610 4.675 -0.065 RESID 18 (D): CA 54.590 54.590 56.374 -1.784 RESID 18 (D): CB 41.800 41.800 41.028 0.772 RESID 18 (D): H 8.572 8.572 8.595 -0.023 RESID 19 (D): N 120.245 120.245 120.367 -0.122 RESID 19 (D): HA 4.408 4.408 4.327 0.081 RESID 19 (D): H 8.672 8.672 8.270 0.402 RESID 20 (D): N 116.964 116.964 117.632 -0.668 RESID 20 (D): HA 4.760 4.760 4.520 0.240 RESID 20 (D): CA 53.544 53.544 56.090 -2.546 RESID 20 (D): CB 39.934 39.934 41.116 -1.182 RESID 20 (D): H 8.303 8.303 8.290 0.013 RESID 21 (G): N 109.011 109.011 107.413 1.598 RESID 21 (G): CA 45.504 45.504 45.305 0.199 RESID 21 (G): H 8.075 8.075 8.021 0.054 RESID 22 (T): N 112.343 112.343 111.835 0.508 RESID 22 (T): HA 5.032 5.032 4.538 0.494 RESID 22 (T): CA 60.276 60.276 60.066 0.210 RESID 22 (T): CB 73.687 73.687 70.710 2.977 RESID 22 (T): H 9.061 9.061 7.565 1.496 RESID 23 (Y): N 118.473 118.473 120.164 -1.691 RESID 23 (Y): HA 4.038 4.038 4.125 -0.087 RESID 23 (Y): CA 64.560 64.560 61.660 2.900 RESID 23 (Y): CB 37.257 37.257 36.850 0.407 RESID 23 (Y): H 7.916 7.916 8.839 -0.923 RESID 24 (A): N 121.801 121.801 120.333 1.468 RESID 24 (A): HA 3.945 3.945 3.934 0.011 RESID 24 (A): CA 55.858 55.858 55.082 0.776 RESID 24 (A): CB 17.968 17.968 18.129 -0.161 RESID 24 (A): H 9.102 9.102 8.530 0.572 RESID 25 (D): N 116.991 116.991 119.297 -2.306 RESID 25 (D): HA 4.362 4.362 4.382 -0.020 RESID 25 (D): CA 58.006 58.006 57.067 0.939 RESID 25 (D): CB 40.541 40.541 40.677 -0.136 RESID 25 (D): H 7.607 7.607 7.739 -0.132 RESID 26 (L): N 120.211 120.211 120.640 -0.429 RESID 26 (L): HA 3.921 3.921 4.052 -0.131 RESID 26 (L): CA 58.069 58.069 57.718 0.351 RESID 26 (L): CB 41.547 41.547 41.539 0.008 RESID 26 (L): H 7.668 7.668 7.355 0.313 RESID 27 (V): N 116.006 116.006 117.830 -1.824 RESID 27 (V): HA 3.400 3.400 3.631 -0.231 RESID 27 (V): CA 66.477 66.477 66.403 0.075 RESID 27 (V): CB 31.539 31.539 31.166 0.372 RESID 27 (V): H 7.520 7.520 7.493 0.027 RESID 28 (R): N 117.996 117.996 120.375 -2.379 RESID 28 (R): HA 4.461 4.461 4.026 0.435 RESID 28 (R): CA 59.874 59.874 59.306 0.568 RESID 28 (R): CB 30.034 30.034 30.158 -0.124 RESID 28 (R): H 8.112 8.112 8.470 -0.358 RESID 29 (A): N 122.020 122.020 121.121 0.899 RESID 29 (A): HA 4.326 4.326 4.157 0.169 RESID 29 (A): CA 54.705 54.705 54.613 0.092 RESID 29 (A): CB 18.131 18.131 18.828 -0.697 RESID 29 (A): H 7.834 7.834 8.209 -0.375 RESID 30 (V): N 110.431 110.431 117.698 -7.267 RESID 30 (V): HA 4.594 4.594 4.105 0.489 RESID 30 (V): CA 60.736 60.736 62.609 -1.873 RESID 30 (V): CB 29.817 29.817 32.000 -2.183 RESID 30 (V): H 7.280 7.280 7.434 -0.154 RESID 31 (D): N 115.229 115.229 119.461 -4.232 RESID 31 (D): HA 4.341 4.341 4.318 0.023 RESID 31 (D): CA 55.976 55.976 55.575 0.401 RESID 31 (D): CB 38.855 38.855 39.396 -0.541 RESID 31 (D): H 7.900 7.900 8.059 -0.159 RESID 32 (L): N 117.843 117.843 119.997 -2.154 RESID 32 (L): HA 4.754 4.754 4.549 0.205 RESID 32 (L): CA 53.230 53.230 53.842 -0.612 RESID 32 (L): CB 45.435 45.435 42.529 2.906 RESID 32 (L): H 7.600 7.600 7.473 0.127 RESID 33 (S): N 115.585 115.585 116.933 -1.348 RESID 33 (S): H 8.563 8.563 8.045 0.518 RESID 34 (P): HA 4.111 4.111 4.548 -0.437 RESID 35 (H): N 111.495 111.495 118.353 -6.858 RESID 35 (H): HA 4.738 4.738 4.489 0.249 RESID 35 (H): CA 57.336 57.336 57.072 0.264 RESID 35 (H): CB 29.368 29.368 30.359 -0.991 RESID 35 (H): H 7.914 7.914 8.001 -0.087 RESID 36 (E): N 117.450 117.450 116.196 1.254 RESID 36 (E): HA 4.543 4.543 4.017 0.526 RESID 36 (E): CA 55.664 55.664 56.877 -1.212 RESID 36 (E): CB 30.997 30.997 27.264 3.733 RESID 36 (E): H 7.849 7.849 8.292 -0.443 RESID 37 (V): N 111.225 111.225 114.568 -3.343 RESID 37 (V): HA 5.400 5.400 4.520 0.880 RESID 37 (V): CA 58.791 58.791 59.710 -0.919 RESID 37 (V): CB 35.934 35.934 34.476 1.458 RESID 37 (V): H 7.300 7.300 7.519 -0.219 RESID 38 (T): N 116.433 116.433 119.368 -2.935 RESID 38 (T): HA 4.487 4.487 4.521 -0.034 RESID 38 (T): CA 62.232 62.232 62.719 -0.487 RESID 38 (T): CB 72.007 72.007 69.374 2.633 RESID 38 (T): H 8.798 8.798 8.602 0.196 RESID 39 (V): N 128.311 128.311 121.476 6.835 RESID 39 (V): HA 4.434 4.434 4.768 -0.334 RESID 39 (V): CA 62.264 62.264 60.657 1.607 RESID 39 (V): CB 31.356 31.356 33.318 -1.962 RESID 39 (V): H 9.239 9.239 8.183 1.056 RESID 40 (L): N 125.021 125.021 127.266 -2.245 RESID 40 (L): HA 4.868 4.868 4.657 0.211 RESID 40 (L): CA 53.485 53.485 53.775 -0.290 RESID 40 (L): CB 45.310 45.310 44.908 0.402 RESID 40 (L): H 9.279 9.279 8.307 0.972 RESID 41 (V): N 123.055 123.055 120.153 2.902 RESID 41 (V): HA 4.236 4.236 4.153 0.083 RESID 41 (V): CA 62.256 62.256 61.383 0.873 RESID 41 (V): CB 34.130 34.130 32.771 1.359 RESID 41 (V): H 8.815 8.815 8.127 0.688 RESID 42 (D): N 129.451 129.451 129.074 0.377 RESID 42 (D): HA 4.293 4.293 4.531 -0.238 RESID 42 (D): H 9.288 9.288 8.792 0.496 RESID 44 (R): N 121.162 121.162 119.294 1.868 RESID 44 (R): HA 4.981 4.981 4.610 0.371 RESID 44 (R): H 7.889 7.889 7.388 0.501 RESID 47 (P): CA 62.738 62.738 64.844 -2.106 RESID 47 (P): CB 32.266 32.266 31.966 0.300 RESID 48 (E): N 120.263 120.263 118.190 2.073 RESID 48 (E): HA 4.142 4.142 4.060 0.082 RESID 48 (E): CA 59.506 59.506 58.375 1.131 RESID 48 (E): CB 28.180 28.180 28.992 -0.812 RESID 48 (E): H 8.871 8.871 8.718 0.153 RESID 49 (D): N 114.551 114.551 118.666 -4.115 RESID 49 (D): HA 4.829 4.829 4.619 0.210 RESID 49 (D): CA 53.517 53.517 55.505 -1.988 RESID 49 (D): CB 40.100 40.100 41.286 -1.186 RESID 49 (D): H 8.283 8.283 7.799 0.484 RESID 50 (Q): N 119.954 119.954 118.282 1.672 RESID 50 (Q): HA 4.431 4.431 4.626 -0.195 RESID 50 (Q): H 7.585 7.585 7.744 -0.159 RESID 51 (S): HA 4.223 4.223 4.700 -0.477 RESID 51 (S): CA 59.388 59.388 58.054 1.334 RESID 51 (S): CB 63.959 63.959 62.708 1.251 RESID 51 (S): H 8.312 8.312 8.578 -0.266 RESID 52 (V): N 122.000 122.000 126.755 -4.755 RESID 52 (V): HA 2.912 2.912 4.307 -1.395 RESID 52 (V): CA 64.426 64.426 61.012 3.414 RESID 52 (V): CB 30.788 30.788 35.414 -4.626 RESID 52 (V): H 7.661 7.661 7.894 -0.233 RESID 53 (E): N 124.531 124.531 121.922 2.609 RESID 53 (E): HA 4.665 4.665 4.071 0.594 RESID 53 (E): CA 56.131 56.131 58.479 -2.348 RESID 53 (E): CB 32.251 32.251 29.981 2.270 RESID 53 (E): H 7.702 7.702 8.511 -0.809 RESID 54 (V): N 111.511 111.511 113.154 -1.643 RESID 54 (V): HA 4.861 4.861 4.369 0.492 RESID 54 (V): CA 60.009 60.009 60.177 -0.168 RESID 54 (V): CB 35.722 35.722 34.224 1.498 RESID 54 (V): H 7.045 7.045 7.488 -0.443 RESID 55 (D): N 114.847 114.847 120.996 -6.149 RESID 55 (D): CA 53.901 53.901 53.010 0.891 RESID 55 (D): CB 41.231 41.231 43.613 -2.382 RESID 55 (D): H 8.116 8.116 8.173 -0.057 RESID 56 (R): N 120.611 120.611 123.145 -2.534 RESID 56 (R): HA 5.526 5.526 4.571 0.955 RESID 56 (R): CA 55.803 55.803 55.641 0.162 RESID 56 (R): CB 32.567 32.567 30.955 1.612 RESID 56 (R): H 7.307 7.307 8.371 -1.064 RESID 57 (V): N 116.213 116.213 118.677 -2.464 RESID 57 (V): CA 59.549 59.549 58.763 0.786 RESID 57 (V): CB 35.775 35.775 35.638 0.137 RESID 57 (V): H 8.597 8.597 8.363 0.234 RESID 58 (K): N 121.254 121.254 120.324 0.930 RESID 58 (K): HA 5.452 5.452 4.524 0.928 RESID 58 (K): CA 55.229 55.229 54.688 0.541 RESID 58 (K): CB 36.265 36.265 33.802 2.463 RESID 58 (K): H 8.196 8.196 7.937 0.259 RESID 59 (V): N 122.110 122.110 118.948 3.162 RESID 59 (V): HA 4.666 4.666 5.294 -0.628 RESID 59 (V): CA 61.582 61.582 59.791 1.791 RESID 59 (V): CB 34.223 34.223 33.860 0.363 RESID 59 (V): H 9.271 9.271 7.836 1.435 RESID 60 (L): N 128.324 128.324 126.077 2.247 RESID 60 (L): HA 4.803 4.803 4.703 0.100 RESID 60 (L): CA 53.189 53.189 53.842 -0.653 RESID 60 (L): CB 44.412 44.412 43.758 0.653 RESID 60 (L): H 9.083 9.083 8.504 0.579 RESID 61 (R): N 124.518 124.518 126.174 -1.656 RESID 61 (R): H 8.984 8.984 8.678 0.306 RESID 63 (I): HA 4.214 4.214 4.274 -0.060 RESID 63 (I): CA 60.904 60.904 61.457 -0.553 RESID 63 (I): CB 38.733 38.733 38.704 0.029 RESID 64 (K): N 126.091 126.091 124.213 1.878 RESID 64 (K): HA 4.332 4.332 4.230 0.102 RESID 64 (K): CA 56.789 56.789 57.289 -0.500 RESID 64 (K): CB 32.678 32.678 32.550 0.128 RESID 64 (K): H 8.536 8.536 8.557 -0.021 RESID 65 (G): N 111.050 111.050 106.490 4.560 RESID 65 (G): CA 45.511 45.511 45.885 -0.374 RESID 65 (G): H 8.549 8.549 8.486 0.063 N HA C CA CB H RESID 3 (V): 6.261 -0.200 ----- 0.744 1.847 0.186 RESID 4 (T): 2.190 0.387 ----- 1.056 1.202 0.147 RESID 5 (V): 6.229 -0.513 ----- 2.875 -1.133 0.991 RESID 6 (E): 3.755 0.351 ----- -0.970 0.949 0.058 RESID 7 (V): 3.177 0.319 ----- 0.628 -2.577 0.359 RESID 8 (V): 3.623 -0.328 ----- 3.189 -0.485 0.614 RESID 9 (G): 2.919 ----- ----- ----- ----- 0.446 RESID 11 (E): ----- 0.394 ----- ----- ----- ----- RESID 12 (T): 4.358 0.827 ----- -0.265 1.133 0.536 RESID 13 (S): -0.102 -0.027 ----- 0.798 0.119 0.513 RESID 14 (E): 1.459 -0.137 ----- 0.593 -1.268 -0.003 RESID 15 (V): 1.897 0.316 ----- 1.780 -0.134 0.405 RESID 16 (A): -3.814 0.870 ----- -0.637 0.406 -0.098 RESID 17 (V): -1.952 0.077 ----- -0.568 0.246 0.659 RESID 18 (D): 4.129 -0.065 ----- -1.784 0.772 -0.023 RESID 19 (D): -0.122 0.081 ----- ----- ----- 0.402 RESID 20 (D): -0.668 0.240 ----- -2.546 -1.182 0.013 RESID 21 (G): 1.598 ----- ----- 0.199 ----- 0.054 RESID 22 (T): 0.508 0.494 ----- 0.210 2.977 1.496 RESID 23 (Y): -1.691 -0.087 ----- 2.900 0.407 -0.923 RESID 24 (A): 1.468 0.011 ----- 0.776 -0.161 0.572 RESID 25 (D): -2.306 -0.020 ----- 0.939 -0.136 -0.132 RESID 26 (L): -0.429 -0.131 ----- 0.351 0.008 0.313 RESID 27 (V): -1.824 -0.231 ----- 0.075 0.372 0.027 RESID 28 (R): -2.379 0.435 ----- 0.568 -0.124 -0.358 RESID 29 (A): 0.899 0.169 ----- 0.092 -0.697 -0.375 RESID 30 (V): -7.267 0.489 ----- -1.873 -2.183 -0.154 RESID 31 (D): -4.232 0.023 ----- 0.401 -0.541 -0.159 RESID 32 (L): -2.154 0.205 ----- -0.612 2.906 0.127 RESID 33 (S): -1.348 ----- ----- ----- ----- 0.518 RESID 34 (P): ----- -0.437 ----- ----- ----- ----- RESID 35 (H): -6.858 0.249 ----- 0.264 -0.991 -0.087 RESID 36 (E): 1.254 0.526 ----- -1.212 3.733 -0.443 RESID 37 (V): -3.343 0.880 ----- -0.919 1.458 -0.219 RESID 38 (T): -2.935 -0.034 ----- -0.487 2.633 0.196 RESID 39 (V): 6.835 -0.334 ----- 1.607 -1.962 1.056 RESID 40 (L): -2.245 0.211 ----- -0.290 0.402 0.972 RESID 41 (V): 2.902 0.083 ----- 0.873 1.359 0.688 RESID 42 (D): 0.377 -0.238 ----- ----- ----- 0.496 RESID 44 (R): 1.868 0.371 ----- ----- ----- 0.501 RESID 47 (P): ----- ----- ----- -2.106 0.300 ----- RESID 48 (E): 2.073 0.082 ----- 1.131 -0.812 0.153 RESID 49 (D): -4.115 0.210 ----- -1.988 -1.186 0.484 RESID 50 (Q): 1.672 -0.195 ----- ----- ----- -0.159 RESID 51 (S): ----- -0.477 ----- 1.334 1.251 -0.266 RESID 52 (V): -4.755 -1.395 ----- 3.414 -4.626 -0.233 RESID 53 (E): 2.609 0.594 ----- -2.348 2.270 -0.809 RESID 54 (V): -1.643 0.492 ----- -0.168 1.498 -0.443 RESID 55 (D): -6.149 ----- ----- 0.891 -2.382 -0.057 RESID 56 (R): -2.534 0.955 ----- 0.162 1.612 -1.064 RESID 57 (V): -2.464 ----- ----- 0.786 0.137 0.234 RESID 58 (K): 0.930 0.928 ----- 0.541 2.463 0.259 RESID 59 (V): 3.162 -0.628 ----- 1.791 0.363 1.435 RESID 60 (L): 2.247 0.100 ----- -0.653 0.653 0.579 RESID 61 (R): -1.656 ----- ----- ----- ----- 0.306 RESID 63 (I): ----- -0.060 ----- -0.553 0.029 ----- RESID 64 (K): 1.878 0.102 ----- -0.500 0.128 -0.021 RESID 65 (G): 4.560 ----- ----- -0.374 ----- 0.063 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 54 Average Difference: -0.149 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 57 Average Difference: -0.125 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 50 Average Difference: -0.210 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 48 Average Difference: -0.229 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 55 Average Difference: -0.188 +/- 0.506 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.539 5.625 RESID 2 (N): HA 5.513 5.513 5.087 0.426 RESID 2 (N): CA 52.999 52.999 53.358 -0.359 RESID 2 (N): CB 39.634 39.634 39.750 -0.116 RESID 2 (N): H 8.971 8.971 7.942 1.029 RESID 3 (V): N 124.563 124.563 121.882 2.681 RESID 3 (V): HA 4.355 4.355 4.470 -0.115 RESID 3 (V): CA 61.075 61.075 58.964 2.111 RESID 3 (V): CB 35.355 35.355 35.724 -0.369 RESID 3 (V): H 9.224 9.224 9.162 0.062 RESID 4 (T): N 124.879 124.879 125.246 -0.367 RESID 4 (T): HA 4.614 4.614 4.281 0.333 RESID 4 (T): CA 64.242 64.242 63.100 1.142 RESID 4 (T): CB 69.615 69.615 68.281 1.334 RESID 4 (T): H 8.689 8.689 8.528 0.161 RESID 5 (V): N 129.059 129.059 121.762 7.297 RESID 5 (V): HA 4.272 4.272 4.832 -0.560 RESID 5 (V): CA 61.607 61.607 59.105 2.502 RESID 5 (V): CB 32.524 32.524 34.325 -1.800 RESID 5 (V): H 9.445 9.445 8.196 1.249 RESID 6 (E): N 129.140 129.140 125.606 3.534 RESID 6 (E): HA 4.757 4.757 4.426 0.331 RESID 6 (E): CA 54.970 54.970 56.055 -1.085 RESID 6 (E): CB 30.817 30.817 29.829 0.988 RESID 6 (E): H 8.490 8.490 8.527 -0.037 RESID 7 (V): N 129.123 129.123 125.763 3.360 RESID 7 (V): HA 4.583 4.583 4.300 0.283 RESID 7 (V): CA 62.528 62.528 61.681 0.847 RESID 7 (V): CB 30.183 30.183 32.682 -2.499 RESID 7 (V): H 8.340 8.340 8.089 0.251 RESID 8 (V): N 129.891 129.891 126.236 3.655 RESID 8 (V): HA 3.670 3.670 3.893 -0.223 RESID 8 (V): CA 66.458 66.458 64.292 2.166 RESID 8 (V): CB 31.234 31.234 31.067 0.167 RESID 8 (V): H 8.609 8.609 8.186 0.423 RESID 9 (G): N 116.667 116.667 116.887 -0.220 RESID 9 (G): H 9.128 9.128 8.864 0.264 RESID 11 (E): HA 4.622 4.622 4.193 0.429 RESID 12 (T): N 120.374 120.374 115.282 5.092 RESID 12 (T): HA 5.353 5.353 4.528 0.825 RESID 12 (T): CA 62.307 62.307 62.251 0.056 RESID 12 (T): CB 70.669 70.669 69.417 1.252 RESID 12 (T): H 8.876 8.876 8.273 0.603 RESID 13 (S): N 122.186 122.186 121.478 0.708 RESID 13 (S): HA 4.887 4.887 4.878 0.009 RESID 13 (S): CA 57.740 57.740 56.725 1.014 RESID 13 (S): CB 66.716 66.716 64.547 2.169 RESID 13 (S): H 8.850 8.850 8.356 0.494 RESID 14 (E): N 122.958 122.958 122.412 0.546 RESID 14 (E): HA 5.042 5.042 5.196 -0.154 RESID 14 (E): CA 55.686 55.686 55.522 0.164 RESID 14 (E): CB 30.487 30.487 31.372 -0.885 RESID 14 (E): H 8.639 8.639 8.628 0.011 RESID 15 (V): N 123.906 123.906 121.042 2.864 RESID 15 (V): HA 4.472 4.472 4.691 -0.219 RESID 15 (V): CA 60.589 60.589 59.250 1.339 RESID 15 (V): CB 35.210 35.210 36.047 -0.837 RESID 15 (V): H 9.120 9.120 8.581 0.539 RESID 16 (A): N 126.922 126.922 129.732 -2.810 RESID 16 (A): HA 5.251 5.251 4.805 0.446 RESID 16 (A): CA 51.060 51.060 51.641 -0.581 RESID 16 (A): CB 19.434 19.434 18.782 0.652 RESID 16 (A): H 8.322 8.322 8.418 -0.096 RESID 17 (V): N 118.038 118.038 119.444 -1.406 RESID 17 (V): HA 4.545 4.545 4.517 0.028 RESID 17 (V): CA 59.556 59.556 59.195 0.361 RESID 17 (V): CB 35.224 35.224 35.048 0.176 RESID 17 (V): H 8.551 8.551 7.559 0.992 RESID 18 (D): N 123.842 123.842 118.445 5.397 RESID 18 (D): HA 4.610 4.610 4.645 -0.035 RESID 18 (D): CA 54.590 54.590 55.734 -1.144 RESID 18 (D): CB 41.800 41.800 40.844 0.956 RESID 18 (D): H 8.572 8.572 8.611 -0.039 RESID 19 (D): N 120.245 120.245 120.485 -0.240 RESID 19 (D): HA 4.408 4.408 4.456 -0.048 RESID 19 (D): H 8.672 8.672 8.549 0.123 RESID 20 (D): N 116.964 116.964 116.353 0.611 RESID 20 (D): HA 4.760 4.760 4.445 0.315 RESID 20 (D): CA 53.544 53.544 54.739 -1.195 RESID 20 (D): CB 39.934 39.934 40.302 -0.368 RESID 20 (D): H 8.303 8.303 8.052 0.251 RESID 21 (G): N 109.011 109.011 109.217 -0.206 RESID 21 (G): CA 45.504 45.504 45.526 -0.022 RESID 21 (G): H 8.075 8.075 7.978 0.097 RESID 22 (T): N 112.343 112.343 111.980 0.363 RESID 22 (T): HA 5.032 5.032 4.382 0.650 RESID 22 (T): CA 60.276 60.276 59.505 0.771 RESID 22 (T): CB 73.687 73.687 70.470 3.217 RESID 22 (T): H 9.061 9.061 7.792 1.269 RESID 23 (Y): N 118.473 118.473 119.723 -1.250 RESID 23 (Y): HA 4.038 4.038 4.108 -0.070 RESID 23 (Y): CA 64.560 64.560 61.240 3.320 RESID 23 (Y): CB 37.257 37.257 36.573 0.684 RESID 23 (Y): H 7.916 7.916 8.292 -0.376 RESID 24 (A): N 121.801 121.801 120.512 1.289 RESID 24 (A): HA 3.945 3.945 3.914 0.031 RESID 24 (A): CA 55.858 55.858 55.108 0.750 RESID 24 (A): CB 17.968 17.968 18.185 -0.217 RESID 24 (A): H 9.102 9.102 8.429 0.673 RESID 25 (D): N 116.991 116.991 119.020 -2.029 RESID 25 (D): HA 4.362 4.362 4.394 -0.032 RESID 25 (D): CA 58.006 58.006 56.932 1.074 RESID 25 (D): CB 40.541 40.541 40.469 0.072 RESID 25 (D): H 7.607 7.607 7.806 -0.199 RESID 26 (L): N 120.211 120.211 119.899 0.312 RESID 26 (L): HA 3.921 3.921 4.075 -0.154 RESID 26 (L): CA 58.069 58.069 57.981 0.088 RESID 26 (L): CB 41.547 41.547 42.161 -0.614 RESID 26 (L): H 7.668 7.668 7.388 0.280 RESID 27 (V): N 116.006 116.006 117.366 -1.360 RESID 27 (V): HA 3.400 3.400 3.661 -0.261 RESID 27 (V): CA 66.477 66.477 66.082 0.395 RESID 27 (V): CB 31.539 31.539 31.596 -0.057 RESID 27 (V): H 7.520 7.520 7.098 0.422 RESID 28 (R): N 117.996 117.996 120.352 -2.356 RESID 28 (R): HA 4.461 4.461 4.016 0.445 RESID 28 (R): CA 59.874 59.874 59.242 0.631 RESID 28 (R): CB 30.034 30.034 30.219 -0.185 RESID 28 (R): H 8.112 8.112 8.260 -0.148 RESID 29 (A): N 122.020 122.020 122.327 -0.307 RESID 29 (A): HA 4.326 4.326 4.182 0.144 RESID 29 (A): CA 54.705 54.705 54.555 0.150 RESID 29 (A): CB 18.131 18.131 18.738 -0.607 RESID 29 (A): H 7.834 7.834 8.387 -0.553 RESID 30 (V): N 110.431 110.431 117.166 -6.735 RESID 30 (V): HA 4.594 4.594 4.127 0.467 RESID 30 (V): CA 60.736 60.736 62.239 -1.503 RESID 30 (V): CB 29.817 29.817 31.644 -1.827 RESID 30 (V): H 7.280 7.280 7.446 -0.166 RESID 31 (D): N 115.229 115.229 119.741 -4.512 RESID 31 (D): HA 4.341 4.341 4.315 0.026 RESID 31 (D): CA 55.976 55.976 55.587 0.389 RESID 31 (D): CB 38.855 38.855 39.521 -0.666 RESID 31 (D): H 7.900 7.900 8.045 -0.145 RESID 32 (L): N 117.843 117.843 119.816 -1.973 RESID 32 (L): HA 4.754 4.754 4.566 0.188 RESID 32 (L): CA 53.230 53.230 53.527 -0.297 RESID 32 (L): CB 45.435 45.435 42.761 2.674 RESID 32 (L): H 7.600 7.600 7.501 0.099 RESID 33 (S): N 115.585 115.585 116.389 -0.804 RESID 33 (S): H 8.563 8.563 7.955 0.608 RESID 34 (P): HA 4.111 4.111 4.351 -0.240 RESID 35 (H): N 111.495 111.495 116.164 -4.669 RESID 35 (H): HA 4.738 4.738 4.546 0.192 RESID 35 (H): CA 57.336 57.336 56.796 0.540 RESID 35 (H): CB 29.368 29.368 30.253 -0.885 RESID 35 (H): H 7.914 7.914 7.905 0.009 RESID 36 (E): N 117.450 117.450 117.470 -0.020 RESID 36 (E): HA 4.543 4.543 4.026 0.517 RESID 36 (E): CA 55.664 55.664 57.093 -1.429 RESID 36 (E): CB 30.997 30.997 28.138 2.859 RESID 36 (E): H 7.849 7.849 8.390 -0.541 RESID 37 (V): N 111.225 111.225 113.175 -1.950 RESID 37 (V): HA 5.400 5.400 4.402 0.998 RESID 37 (V): CA 58.791 58.791 60.623 -1.832 RESID 37 (V): CB 35.934 35.934 34.161 1.773 RESID 37 (V): H 7.300 7.300 7.650 -0.350 RESID 38 (T): N 116.433 116.433 120.654 -4.221 RESID 38 (T): HA 4.487 4.487 4.553 -0.066 RESID 38 (T): CA 62.232 62.232 62.329 -0.097 RESID 38 (T): CB 72.007 72.007 69.411 2.596 RESID 38 (T): H 8.798 8.798 8.670 0.128 RESID 39 (V): N 128.311 128.311 123.254 5.057 RESID 39 (V): HA 4.434 4.434 5.082 -0.648 RESID 39 (V): CA 62.264 62.264 59.179 3.085 RESID 39 (V): CB 31.356 31.356 33.169 -1.813 RESID 39 (V): H 9.239 9.239 8.351 0.888 RESID 40 (L): N 125.021 125.021 126.218 -1.197 RESID 40 (L): HA 4.868 4.868 4.595 0.273 RESID 40 (L): CA 53.485 53.485 52.724 0.761 RESID 40 (L): CB 45.310 45.310 44.695 0.615 RESID 40 (L): H 9.279 9.279 8.364 0.915 RESID 41 (V): N 123.055 123.055 122.049 1.006 RESID 41 (V): HA 4.236 4.236 4.200 0.036 RESID 41 (V): CA 62.256 62.256 61.211 1.045 RESID 41 (V): CB 34.130 34.130 33.161 0.969 RESID 41 (V): H 8.815 8.815 8.245 0.570 RESID 42 (D): N 129.451 129.451 123.414 6.037 RESID 42 (D): HA 4.293 4.293 4.544 -0.251 RESID 42 (D): H 9.288 9.288 8.804 0.484 RESID 44 (R): N 121.162 121.162 121.464 -0.302 RESID 44 (R): HA 4.981 4.981 4.804 0.177 RESID 44 (R): H 7.889 7.889 7.688 0.201 RESID 47 (P): CA 62.738 62.738 63.504 -0.766 RESID 47 (P): CB 32.266 32.266 31.339 0.927 RESID 48 (E): N 120.263 120.263 124.603 -4.340 RESID 48 (E): HA 4.142 4.142 4.066 0.076 RESID 48 (E): CA 59.506 59.506 58.620 0.886 RESID 48 (E): CB 28.180 28.180 29.616 -1.436 RESID 48 (E): H 8.871 8.871 8.798 0.073 RESID 49 (D): N 114.551 114.551 116.947 -2.396 RESID 49 (D): HA 4.829 4.829 4.652 0.177 RESID 49 (D): CA 53.517 53.517 54.060 -0.543 RESID 49 (D): CB 40.100 40.100 41.301 -1.202 RESID 49 (D): H 8.283 8.283 8.138 0.145 RESID 50 (Q): N 119.954 119.954 118.848 1.106 RESID 50 (Q): HA 4.431 4.431 4.020 0.411 RESID 50 (Q): H 7.585 7.585 8.164 -0.579 RESID 51 (S): HA 4.223 4.223 4.341 -0.118 RESID 51 (S): CA 59.388 59.388 59.087 0.301 RESID 51 (S): CB 63.959 63.959 63.496 0.463 RESID 51 (S): H 8.312 8.312 8.133 0.179 RESID 52 (V): N 122.000 122.000 122.446 -0.446 RESID 52 (V): HA 2.912 2.912 3.710 -0.798 RESID 52 (V): CA 64.426 64.426 62.853 1.573 RESID 52 (V): CB 30.788 30.788 32.559 -1.771 RESID 52 (V): H 7.661 7.661 8.143 -0.482 RESID 53 (E): N 124.531 124.531 119.693 4.838 RESID 53 (E): HA 4.665 4.665 4.048 0.617 RESID 53 (E): CA 56.131 56.131 58.578 -2.447 RESID 53 (E): CB 32.251 32.251 30.164 2.087 RESID 53 (E): H 7.702 7.702 8.423 -0.721 RESID 54 (V): N 111.511 111.511 113.650 -2.139 RESID 54 (V): HA 4.861 4.861 4.325 0.536 RESID 54 (V): CA 60.009 60.009 60.486 -0.477 RESID 54 (V): CB 35.722 35.722 34.026 1.696 RESID 54 (V): H 7.045 7.045 7.538 -0.493 RESID 55 (D): N 114.847 114.847 121.296 -6.449 RESID 55 (D): CA 53.901 53.901 53.109 0.792 RESID 55 (D): CB 41.231 41.231 42.889 -1.658 RESID 55 (D): H 8.116 8.116 8.351 -0.235 RESID 56 (R): N 120.611 120.611 123.575 -2.964 RESID 56 (R): HA 5.526 5.526 4.527 0.999 RESID 56 (R): CA 55.803 55.803 55.871 -0.068 RESID 56 (R): CB 32.567 32.567 30.968 1.599 RESID 56 (R): H 7.307 7.307 8.463 -1.156 RESID 57 (V): N 116.213 116.213 118.923 -2.710 RESID 57 (V): CA 59.549 59.549 58.797 0.752 RESID 57 (V): CB 35.775 35.775 35.558 0.217 RESID 57 (V): H 8.597 8.597 8.357 0.240 RESID 58 (K): N 121.254 121.254 120.005 1.249 RESID 58 (K): HA 5.452 5.452 4.599 0.853 RESID 58 (K): CA 55.229 55.229 53.593 1.635 RESID 58 (K): CB 36.265 36.265 33.865 2.400 RESID 58 (K): H 8.196 8.196 7.969 0.227 RESID 59 (V): N 122.110 122.110 118.957 3.153 RESID 59 (V): HA 4.666 4.666 5.254 -0.588 RESID 59 (V): CA 61.582 61.582 59.904 1.678 RESID 59 (V): CB 34.223 34.223 34.601 -0.378 RESID 59 (V): H 9.271 9.271 7.857 1.414 RESID 60 (L): N 128.324 128.324 126.618 1.706 RESID 60 (L): HA 4.803 4.803 4.756 0.047 RESID 60 (L): CA 53.189 53.189 53.800 -0.611 RESID 60 (L): CB 44.412 44.412 42.609 1.803 RESID 60 (L): H 9.083 9.083 8.377 0.706 RESID 61 (R): N 124.518 124.518 126.587 -2.069 RESID 61 (R): H 8.984 8.984 8.718 0.266 RESID 63 (I): HA 4.214 4.214 4.324 -0.110 RESID 63 (I): CA 60.904 60.904 61.097 -0.193 RESID 63 (I): CB 38.733 38.733 38.585 0.148 RESID 64 (K): N 126.091 126.091 127.955 -1.864 RESID 64 (K): HA 4.332 4.332 4.376 -0.044 RESID 64 (K): CA 56.789 56.789 56.103 0.686 RESID 64 (K): CB 32.678 32.678 33.010 -0.332 RESID 64 (K): H 8.536 8.536 8.655 -0.119 RESID 65 (G): N 111.050 111.050 108.816 2.234 RESID 65 (G): CA 45.511 45.511 44.717 0.794 RESID 65 (G): H 8.549 8.549 7.864 0.685 N HA C CA CB H RESID 3 (V): 2.681 -0.115 ----- 2.111 -0.369 0.062 RESID 4 (T): -0.367 0.333 ----- 1.142 1.334 0.161 RESID 5 (V): 7.297 -0.560 ----- 2.502 -1.800 1.249 RESID 6 (E): 3.534 0.331 ----- -1.085 0.988 -0.037 RESID 7 (V): 3.360 0.283 ----- 0.847 -2.499 0.251 RESID 8 (V): 3.655 -0.223 ----- 2.166 0.167 0.423 RESID 9 (G): -0.220 ----- ----- ----- ----- 0.264 RESID 11 (E): ----- 0.429 ----- ----- ----- ----- RESID 12 (T): 5.092 0.825 ----- 0.056 1.252 0.603 RESID 13 (S): 0.708 0.009 ----- 1.014 2.169 0.494 RESID 14 (E): 0.546 -0.154 ----- 0.164 -0.885 0.011 RESID 15 (V): 2.864 -0.219 ----- 1.339 -0.837 0.539 RESID 16 (A): -2.810 0.446 ----- -0.581 0.652 -0.096 RESID 17 (V): -1.406 0.028 ----- 0.361 0.176 0.992 RESID 18 (D): 5.397 -0.035 ----- -1.144 0.956 -0.039 RESID 19 (D): -0.240 -0.048 ----- ----- ----- 0.123 RESID 20 (D): 0.611 0.315 ----- -1.195 -0.368 0.251 RESID 21 (G): -0.206 ----- ----- -0.022 ----- 0.097 RESID 22 (T): 0.363 0.650 ----- 0.771 3.217 1.269 RESID 23 (Y): -1.250 -0.070 ----- 3.320 0.684 -0.376 RESID 24 (A): 1.289 0.031 ----- 0.750 -0.217 0.673 RESID 25 (D): -2.029 -0.032 ----- 1.074 0.072 -0.199 RESID 26 (L): 0.312 -0.154 ----- 0.088 -0.614 0.280 RESID 27 (V): -1.360 -0.261 ----- 0.395 -0.057 0.422 RESID 28 (R): -2.356 0.445 ----- 0.631 -0.185 -0.148 RESID 29 (A): -0.307 0.144 ----- 0.150 -0.607 -0.553 RESID 30 (V): -6.735 0.467 ----- -1.503 -1.827 -0.166 RESID 31 (D): -4.512 0.026 ----- 0.389 -0.666 -0.145 RESID 32 (L): -1.973 0.188 ----- -0.297 2.674 0.099 RESID 33 (S): -0.804 ----- ----- ----- ----- 0.608 RESID 34 (P): ----- -0.240 ----- ----- ----- ----- RESID 35 (H): -4.669 0.192 ----- 0.540 -0.885 0.009 RESID 36 (E): -0.020 0.517 ----- -1.429 2.859 -0.541 RESID 37 (V): -1.950 0.998 ----- -1.832 1.773 -0.350 RESID 38 (T): -4.221 -0.066 ----- -0.097 2.596 0.128 RESID 39 (V): 5.057 -0.648 ----- 3.085 -1.813 0.888 RESID 40 (L): -1.197 0.273 ----- 0.761 0.615 0.915 RESID 41 (V): 1.006 0.036 ----- 1.045 0.969 0.570 RESID 42 (D): 6.037 -0.251 ----- ----- ----- 0.484 RESID 44 (R): -0.302 0.177 ----- ----- ----- 0.201 RESID 47 (P): ----- ----- ----- -0.766 0.927 ----- RESID 48 (E): -4.340 0.076 ----- 0.886 -1.436 0.073 RESID 49 (D): -2.396 0.177 ----- -0.543 -1.202 0.145 RESID 50 (Q): 1.106 0.411 ----- ----- ----- -0.579 RESID 51 (S): ----- -0.118 ----- 0.301 0.463 0.179 RESID 52 (V): -0.446 -0.798 ----- 1.573 -1.771 -0.482 RESID 53 (E): 4.838 0.617 ----- -2.447 2.087 -0.721 RESID 54 (V): -2.139 0.536 ----- -0.477 1.696 -0.493 RESID 55 (D): -6.449 ----- ----- 0.792 -1.658 -0.235 RESID 56 (R): -2.964 0.999 ----- -0.068 1.599 -1.156 RESID 57 (V): -2.710 ----- ----- 0.752 0.217 0.240 RESID 58 (K): 1.249 0.853 ----- 1.635 2.400 0.227 RESID 59 (V): 3.153 -0.588 ----- 1.678 -0.378 1.414 RESID 60 (L): 1.706 0.047 ----- -0.611 1.803 0.706 RESID 61 (R): -2.069 ----- ----- ----- ----- 0.266 RESID 63 (I): ----- -0.110 ----- -0.193 0.148 ----- RESID 64 (K): -1.864 -0.044 ----- 0.686 -0.332 -0.119 RESID 65 (G): 2.234 ----- ----- 0.794 ----- 0.685 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 54 Average Difference: -0.100 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 57 Average Difference: -0.145 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 50 Average Difference: -0.383 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 48 Average Difference: -0.291 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 55 Average Difference: -0.193 +/- 0.523 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.632 5.532 RESID 2 (N): HA 5.513 5.513 5.050 0.463 RESID 2 (N): CA 52.999 52.999 52.452 0.547 RESID 2 (N): CB 39.634 39.634 39.048 0.586 RESID 2 (N): H 8.971 8.971 8.398 0.573 RESID 3 (V): N 124.563 124.563 122.029 2.534 RESID 3 (V): HA 4.355 4.355 4.332 0.023 RESID 3 (V): CA 61.075 61.075 60.744 0.331 RESID 3 (V): CB 35.355 35.355 35.912 -0.557 RESID 3 (V): H 9.224 9.224 9.064 0.160 RESID 4 (T): N 124.879 124.879 123.118 1.761 RESID 4 (T): HA 4.614 4.614 4.232 0.382 RESID 4 (T): CA 64.242 64.242 63.561 0.681 RESID 4 (T): CB 69.615 69.615 68.391 1.224 RESID 4 (T): H 8.689 8.689 8.595 0.094 RESID 5 (V): N 129.059 129.059 122.799 6.260 RESID 5 (V): HA 4.272 4.272 4.819 -0.547 RESID 5 (V): CA 61.607 61.607 58.353 3.254 RESID 5 (V): CB 32.524 32.524 33.743 -1.219 RESID 5 (V): H 9.445 9.445 8.581 0.864 RESID 6 (E): N 129.140 129.140 123.875 5.265 RESID 6 (E): HA 4.757 4.757 4.396 0.361 RESID 6 (E): CA 54.970 54.970 55.097 -0.127 RESID 6 (E): CB 30.817 30.817 29.327 1.490 RESID 6 (E): H 8.490 8.490 8.415 0.075 RESID 7 (V): N 129.123 129.123 125.834 3.289 RESID 7 (V): HA 4.583 4.583 4.249 0.334 RESID 7 (V): CA 62.528 62.528 61.965 0.563 RESID 7 (V): CB 30.183 30.183 32.800 -2.617 RESID 7 (V): H 8.340 8.340 7.832 0.508 RESID 8 (V): N 129.891 129.891 126.634 3.257 RESID 8 (V): HA 3.670 3.670 3.912 -0.242 RESID 8 (V): CA 66.458 66.458 64.691 1.767 RESID 8 (V): CB 31.234 31.234 31.189 0.045 RESID 8 (V): H 8.609 8.609 8.148 0.461 RESID 9 (G): N 116.667 116.667 116.849 -0.182 RESID 9 (G): H 9.128 9.128 8.814 0.314 RESID 11 (E): HA 4.622 4.622 4.161 0.461 RESID 12 (T): N 120.374 120.374 115.961 4.413 RESID 12 (T): HA 5.353 5.353 4.585 0.768 RESID 12 (T): CA 62.307 62.307 63.045 -0.738 RESID 12 (T): CB 70.669 70.669 69.557 1.112 RESID 12 (T): H 8.876 8.876 8.383 0.493 RESID 13 (S): N 122.186 122.186 122.484 -0.298 RESID 13 (S): HA 4.887 4.887 4.800 0.087 RESID 13 (S): CA 57.740 57.740 57.236 0.504 RESID 13 (S): CB 66.716 66.716 65.778 0.939 RESID 13 (S): H 8.850 8.850 8.315 0.535 RESID 14 (E): N 122.958 122.958 121.459 1.499 RESID 14 (E): HA 5.042 5.042 5.032 0.010 RESID 14 (E): CA 55.686 55.686 55.299 0.387 RESID 14 (E): CB 30.487 30.487 31.198 -0.711 RESID 14 (E): H 8.639 8.639 8.442 0.197 RESID 15 (V): N 123.906 123.906 116.478 7.428 RESID 15 (V): HA 4.472 4.472 4.178 0.294 RESID 15 (V): CA 60.589 60.589 59.062 1.527 RESID 15 (V): CB 35.210 35.210 35.733 -0.523 RESID 15 (V): H 9.120 9.120 8.716 0.404 RESID 16 (A): N 126.922 126.922 126.468 0.454 RESID 16 (A): HA 5.251 5.251 5.280 -0.029 RESID 16 (A): CA 51.060 51.060 51.383 -0.323 RESID 16 (A): CB 19.434 19.434 19.526 -0.092 RESID 16 (A): H 8.322 8.322 8.687 -0.365 RESID 17 (V): N 118.038 118.038 119.177 -1.139 RESID 17 (V): HA 4.545 4.545 4.528 0.017 RESID 17 (V): CA 59.556 59.556 59.382 0.174 RESID 17 (V): CB 35.224 35.224 34.381 0.843 RESID 17 (V): H 8.551 8.551 7.864 0.687 RESID 18 (D): N 123.842 123.842 124.520 -0.678 RESID 18 (D): HA 4.610 4.610 4.489 0.121 RESID 18 (D): CA 54.590 54.590 57.682 -3.092 RESID 18 (D): CB 41.800 41.800 40.546 1.254 RESID 18 (D): H 8.572 8.572 8.823 -0.251 RESID 19 (D): N 120.245 120.245 117.115 3.130 RESID 19 (D): HA 4.408 4.408 4.326 0.082 RESID 19 (D): H 8.672 8.672 8.278 0.394 RESID 20 (D): N 116.964 116.964 117.381 -0.417 RESID 20 (D): HA 4.760 4.760 4.499 0.261 RESID 20 (D): CA 53.544 53.544 55.440 -1.896 RESID 20 (D): CB 39.934 39.934 41.343 -1.409 RESID 20 (D): H 8.303 8.303 7.615 0.688 RESID 21 (G): N 109.011 109.011 108.090 0.921 RESID 21 (G): CA 45.504 45.504 45.225 0.279 RESID 21 (G): H 8.075 8.075 8.876 -0.801 RESID 22 (T): N 112.343 112.343 111.877 0.466 RESID 22 (T): HA 5.032 5.032 4.347 0.685 RESID 22 (T): CA 60.276 60.276 59.941 0.336 RESID 22 (T): CB 73.687 73.687 70.911 2.776 RESID 22 (T): H 9.061 9.061 7.537 1.524 RESID 23 (Y): N 118.473 118.473 119.500 -1.027 RESID 23 (Y): HA 4.038 4.038 4.143 -0.105 RESID 23 (Y): CA 64.560 64.560 61.709 2.851 RESID 23 (Y): CB 37.257 37.257 37.467 -0.210 RESID 23 (Y): H 7.916 7.916 8.541 -0.625 RESID 24 (A): N 121.801 121.801 121.016 0.785 RESID 24 (A): HA 3.945 3.945 4.034 -0.089 RESID 24 (A): CA 55.858 55.858 54.601 1.257 RESID 24 (A): CB 17.968 17.968 18.159 -0.191 RESID 24 (A): H 9.102 9.102 8.175 0.927 RESID 25 (D): N 116.991 116.991 118.619 -1.628 RESID 25 (D): HA 4.362 4.362 4.396 -0.034 RESID 25 (D): CA 58.006 58.006 57.006 1.000 RESID 25 (D): CB 40.541 40.541 40.350 0.191 RESID 25 (D): H 7.607 7.607 7.709 -0.102 RESID 26 (L): N 120.211 120.211 120.001 0.210 RESID 26 (L): HA 3.921 3.921 4.047 -0.126 RESID 26 (L): CA 58.069 58.069 57.723 0.346 RESID 26 (L): CB 41.547 41.547 41.527 0.020 RESID 26 (L): H 7.668 7.668 7.462 0.206 RESID 27 (V): N 116.006 116.006 117.819 -1.813 RESID 27 (V): HA 3.400 3.400 3.614 -0.214 RESID 27 (V): CA 66.477 66.477 65.983 0.494 RESID 27 (V): CB 31.539 31.539 31.621 -0.082 RESID 27 (V): H 7.520 7.520 7.380 0.140 RESID 28 (R): N 117.996 117.996 119.706 -1.710 RESID 28 (R): HA 4.461 4.461 4.078 0.383 RESID 28 (R): CA 59.874 59.874 58.544 1.330 RESID 28 (R): CB 30.034 30.034 29.565 0.469 RESID 28 (R): H 8.112 8.112 7.543 0.569 RESID 29 (A): N 122.020 122.020 121.370 0.650 RESID 29 (A): HA 4.326 4.326 4.186 0.140 RESID 29 (A): CA 54.705 54.705 54.514 0.192 RESID 29 (A): CB 18.131 18.131 18.658 -0.527 RESID 29 (A): H 7.834 7.834 8.369 -0.535 RESID 30 (V): N 110.431 110.431 118.016 -7.585 RESID 30 (V): HA 4.594 4.594 4.037 0.557 RESID 30 (V): CA 60.736 60.736 62.767 -2.031 RESID 30 (V): CB 29.817 29.817 31.635 -1.818 RESID 30 (V): H 7.280 7.280 7.355 -0.075 RESID 31 (D): N 115.229 115.229 117.702 -2.473 RESID 31 (D): HA 4.341 4.341 4.328 0.013 RESID 31 (D): CA 55.976 55.976 55.546 0.430 RESID 31 (D): CB 38.855 38.855 38.509 0.346 RESID 31 (D): H 7.900 7.900 8.143 -0.243 RESID 32 (L): N 117.843 117.843 118.568 -0.725 RESID 32 (L): HA 4.754 4.754 4.516 0.238 RESID 32 (L): CA 53.230 53.230 54.506 -1.276 RESID 32 (L): CB 45.435 45.435 42.940 2.495 RESID 32 (L): H 7.600 7.600 7.419 0.181 RESID 33 (S): N 115.585 115.585 117.291 -1.706 RESID 33 (S): H 8.563 8.563 8.155 0.408 RESID 34 (P): HA 4.111 4.111 4.428 -0.318 RESID 35 (H): N 111.495 111.495 117.473 -5.978 RESID 35 (H): HA 4.738 4.738 4.492 0.246 RESID 35 (H): CA 57.336 57.336 56.569 0.767 RESID 35 (H): CB 29.368 29.368 29.459 -0.091 RESID 35 (H): H 7.914 7.914 7.840 0.074 RESID 36 (E): N 117.450 117.450 117.621 -0.171 RESID 36 (E): HA 4.543 4.543 4.073 0.470 RESID 36 (E): CA 55.664 55.664 57.051 -1.387 RESID 36 (E): CB 30.997 30.997 28.131 2.866 RESID 36 (E): H 7.849 7.849 8.525 -0.676 RESID 37 (V): N 111.225 111.225 112.715 -1.490 RESID 37 (V): HA 5.400 5.400 4.491 0.909 RESID 37 (V): CA 58.791 58.791 60.274 -1.483 RESID 37 (V): CB 35.934 35.934 33.504 2.430 RESID 37 (V): H 7.300 7.300 7.673 -0.373 RESID 38 (T): N 116.433 116.433 117.229 -0.796 RESID 38 (T): HA 4.487 4.487 4.550 -0.063 RESID 38 (T): CA 62.232 62.232 61.944 0.288 RESID 38 (T): CB 72.007 72.007 69.237 2.771 RESID 38 (T): H 8.798 8.798 8.618 0.180 RESID 39 (V): N 128.311 128.311 121.789 6.522 RESID 39 (V): HA 4.434 4.434 4.732 -0.298 RESID 39 (V): CA 62.264 62.264 60.602 1.662 RESID 39 (V): CB 31.356 31.356 33.348 -1.992 RESID 39 (V): H 9.239 9.239 8.296 0.943 RESID 40 (L): N 125.021 125.021 126.799 -1.778 RESID 40 (L): HA 4.868 4.868 4.715 0.153 RESID 40 (L): CA 53.485 53.485 52.962 0.523 RESID 40 (L): CB 45.310 45.310 45.246 0.064 RESID 40 (L): H 9.279 9.279 8.457 0.822 RESID 41 (V): N 123.055 123.055 122.135 0.920 RESID 41 (V): HA 4.236 4.236 4.222 0.014 RESID 41 (V): CA 62.256 62.256 61.191 1.065 RESID 41 (V): CB 34.130 34.130 33.359 0.771 RESID 41 (V): H 8.815 8.815 8.564 0.251 RESID 42 (D): N 129.451 129.451 127.751 1.700 RESID 42 (D): HA 4.293 4.293 4.462 -0.169 RESID 42 (D): H 9.288 9.288 9.051 0.237 RESID 44 (R): N 121.162 121.162 119.510 1.652 RESID 44 (R): HA 4.981 4.981 4.700 0.281 RESID 44 (R): H 7.889 7.889 7.421 0.468 RESID 47 (P): CA 62.738 62.738 64.336 -1.598 RESID 47 (P): CB 32.266 32.266 32.212 0.054 RESID 48 (E): N 120.263 120.263 119.161 1.102 RESID 48 (E): HA 4.142 4.142 4.094 0.048 RESID 48 (E): CA 59.506 59.506 58.087 1.419 RESID 48 (E): CB 28.180 28.180 28.910 -0.730 RESID 48 (E): H 8.871 8.871 8.427 0.444 RESID 49 (D): N 114.551 114.551 118.637 -4.086 RESID 49 (D): HA 4.829 4.829 4.687 0.142 RESID 49 (D): CA 53.517 53.517 54.642 -1.125 RESID 49 (D): CB 40.100 40.100 40.925 -0.825 RESID 49 (D): H 8.283 8.283 7.751 0.532 RESID 50 (Q): N 119.954 119.954 119.141 0.813 RESID 50 (Q): HA 4.431 4.431 4.581 -0.150 RESID 50 (Q): H 7.585 7.585 7.520 0.065 RESID 51 (S): HA 4.223 4.223 4.406 -0.183 RESID 51 (S): CA 59.388 59.388 58.453 0.935 RESID 51 (S): CB 63.959 63.959 63.904 0.055 RESID 51 (S): H 8.312 8.312 8.345 -0.033 RESID 52 (V): N 122.000 122.000 119.922 2.078 RESID 52 (V): HA 2.912 2.912 3.849 -0.937 RESID 52 (V): CA 64.426 64.426 63.181 1.245 RESID 52 (V): CB 30.788 30.788 32.002 -1.214 RESID 52 (V): H 7.661 7.661 8.154 -0.493 RESID 53 (E): N 124.531 124.531 120.065 4.466 RESID 53 (E): HA 4.665 4.665 4.300 0.365 RESID 53 (E): CA 56.131 56.131 56.425 -0.294 RESID 53 (E): CB 32.251 32.251 29.222 3.029 RESID 53 (E): H 7.702 7.702 8.624 -0.922 RESID 54 (V): N 111.511 111.511 112.217 -0.706 RESID 54 (V): HA 4.861 4.861 5.266 -0.405 RESID 54 (V): CA 60.009 60.009 59.810 0.199 RESID 54 (V): CB 35.722 35.722 35.891 -0.169 RESID 54 (V): H 7.045 7.045 7.352 -0.307 RESID 55 (D): N 114.847 114.847 120.967 -6.120 RESID 55 (D): CA 53.901 53.901 53.615 0.286 RESID 55 (D): CB 41.231 41.231 45.148 -3.917 RESID 55 (D): H 8.116 8.116 8.469 -0.353 RESID 56 (R): N 120.611 120.611 123.719 -3.108 RESID 56 (R): HA 5.526 5.526 4.524 1.002 RESID 56 (R): CA 55.803 55.803 55.995 -0.192 RESID 56 (R): CB 32.567 32.567 30.968 1.599 RESID 56 (R): H 7.307 7.307 8.500 -1.193 RESID 57 (V): N 116.213 116.213 119.508 -3.295 RESID 57 (V): CA 59.549 59.549 59.001 0.548 RESID 57 (V): CB 35.775 35.775 35.975 -0.200 RESID 57 (V): H 8.597 8.597 8.333 0.264 RESID 58 (K): N 121.254 121.254 120.103 1.151 RESID 58 (K): HA 5.452 5.452 4.556 0.896 RESID 58 (K): CA 55.229 55.229 54.664 0.565 RESID 58 (K): CB 36.265 36.265 33.890 2.375 RESID 58 (K): H 8.196 8.196 8.305 -0.109 RESID 59 (V): N 122.110 122.110 119.790 2.320 RESID 59 (V): HA 4.666 4.666 5.259 -0.593 RESID 59 (V): CA 61.582 61.582 60.163 1.419 RESID 59 (V): CB 34.223 34.223 33.973 0.250 RESID 59 (V): H 9.271 9.271 7.891 1.380 RESID 60 (L): N 128.324 128.324 125.608 2.716 RESID 60 (L): HA 4.803 4.803 4.741 0.062 RESID 60 (L): CA 53.189 53.189 54.500 -1.311 RESID 60 (L): CB 44.412 44.412 43.495 0.917 RESID 60 (L): H 9.083 9.083 8.278 0.805 RESID 61 (R): N 124.518 124.518 125.231 -0.713 RESID 61 (R): H 8.984 8.984 8.601 0.383 RESID 63 (I): HA 4.214 4.214 4.212 0.002 RESID 63 (I): CA 60.904 60.904 61.410 -0.506 RESID 63 (I): CB 38.733 38.733 38.741 -0.008 RESID 64 (K): N 126.091 126.091 123.360 2.731 RESID 64 (K): HA 4.332 4.332 4.117 0.215 RESID 64 (K): CA 56.789 56.789 56.720 0.069 RESID 64 (K): CB 32.678 32.678 32.935 -0.257 RESID 64 (K): H 8.536 8.536 8.595 -0.059 RESID 65 (G): N 111.050 111.050 109.668 1.382 RESID 65 (G): CA 45.511 45.511 44.604 0.907 RESID 65 (G): H 8.549 8.549 8.437 0.112 N HA C CA CB H RESID 3 (V): 2.534 0.023 ----- 0.331 -0.557 0.160 RESID 4 (T): 1.761 0.382 ----- 0.681 1.224 0.094 RESID 5 (V): 6.260 -0.547 ----- 3.254 -1.219 0.864 RESID 6 (E): 5.265 0.361 ----- -0.127 1.490 0.075 RESID 7 (V): 3.289 0.334 ----- 0.563 -2.617 0.508 RESID 8 (V): 3.257 -0.242 ----- 1.767 0.045 0.461 RESID 9 (G): -0.182 ----- ----- ----- ----- 0.314 RESID 11 (E): ----- 0.461 ----- ----- ----- ----- RESID 12 (T): 4.413 0.768 ----- -0.738 1.112 0.493 RESID 13 (S): -0.298 0.087 ----- 0.504 0.939 0.535 RESID 14 (E): 1.499 0.010 ----- 0.387 -0.711 0.197 RESID 15 (V): 7.428 0.294 ----- 1.527 -0.523 0.404 RESID 16 (A): 0.454 -0.029 ----- -0.323 -0.092 -0.365 RESID 17 (V): -1.139 0.017 ----- 0.174 0.843 0.687 RESID 18 (D): -0.678 0.121 ----- -3.092 1.254 -0.251 RESID 19 (D): 3.130 0.082 ----- ----- ----- 0.394 RESID 20 (D): -0.417 0.261 ----- -1.896 -1.409 0.688 RESID 21 (G): 0.921 ----- ----- 0.279 ----- -0.801 RESID 22 (T): 0.466 0.685 ----- 0.336 2.776 1.524 RESID 23 (Y): -1.027 -0.105 ----- 2.851 -0.210 -0.625 RESID 24 (A): 0.785 -0.089 ----- 1.257 -0.191 0.927 RESID 25 (D): -1.628 -0.034 ----- 1.000 0.191 -0.102 RESID 26 (L): 0.210 -0.126 ----- 0.346 0.020 0.206 RESID 27 (V): -1.813 -0.214 ----- 0.494 -0.082 0.140 RESID 28 (R): -1.710 0.383 ----- 1.330 0.469 0.569 RESID 29 (A): 0.650 0.140 ----- 0.192 -0.527 -0.535 RESID 30 (V): -7.585 0.557 ----- -2.031 -1.818 -0.075 RESID 31 (D): -2.473 0.013 ----- 0.430 0.346 -0.243 RESID 32 (L): -0.725 0.238 ----- -1.276 2.495 0.181 RESID 33 (S): -1.706 ----- ----- ----- ----- 0.408 RESID 34 (P): ----- -0.318 ----- ----- ----- ----- RESID 35 (H): -5.978 0.246 ----- 0.767 -0.091 0.074 RESID 36 (E): -0.171 0.470 ----- -1.387 2.866 -0.676 RESID 37 (V): -1.490 0.909 ----- -1.483 2.430 -0.373 RESID 38 (T): -0.796 -0.063 ----- 0.288 2.771 0.180 RESID 39 (V): 6.522 -0.298 ----- 1.662 -1.992 0.943 RESID 40 (L): -1.778 0.153 ----- 0.523 0.064 0.822 RESID 41 (V): 0.920 0.014 ----- 1.065 0.771 0.251 RESID 42 (D): 1.700 -0.169 ----- ----- ----- 0.237 RESID 44 (R): 1.652 0.281 ----- ----- ----- 0.468 RESID 47 (P): ----- ----- ----- -1.598 0.054 ----- RESID 48 (E): 1.102 0.048 ----- 1.419 -0.730 0.444 RESID 49 (D): -4.086 0.142 ----- -1.125 -0.825 0.532 RESID 50 (Q): 0.813 -0.150 ----- ----- ----- 0.065 RESID 51 (S): ----- -0.183 ----- 0.935 0.055 -0.033 RESID 52 (V): 2.078 -0.937 ----- 1.245 -1.214 -0.493 RESID 53 (E): 4.466 0.365 ----- -0.294 3.029 -0.922 RESID 54 (V): -0.706 -0.405 ----- 0.199 -0.169 -0.307 RESID 55 (D): -6.120 ----- ----- 0.286 -3.917 -0.353 RESID 56 (R): -3.108 1.002 ----- -0.192 1.599 -1.193 RESID 57 (V): -3.295 ----- ----- 0.548 -0.200 0.264 RESID 58 (K): 1.151 0.896 ----- 0.565 2.375 -0.109 RESID 59 (V): 2.320 -0.593 ----- 1.419 0.250 1.380 RESID 60 (L): 2.716 0.062 ----- -1.311 0.917 0.805 RESID 61 (R): -0.713 ----- ----- ----- ----- 0.383 RESID 63 (I): ----- 0.002 ----- -0.506 -0.008 ----- RESID 64 (K): 2.731 0.215 ----- 0.069 -0.257 -0.059 RESID 65 (G): 1.382 ----- ----- 0.907 ----- 0.112 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 54 Average Difference: -0.515 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 57 Average Difference: -0.136 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 50 Average Difference: -0.255 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 48 Average Difference: -0.242 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 55 Average Difference: -0.179 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 119.965 4.199 RESID 2 (N): HA 5.513 5.513 5.036 0.477 RESID 2 (N): CA 52.999 52.999 52.440 0.559 RESID 2 (N): CB 39.634 39.634 39.444 0.190 RESID 2 (N): H 8.971 8.971 7.718 1.253 RESID 3 (V): N 124.563 124.563 118.662 5.901 RESID 3 (V): HA 4.355 4.355 4.494 -0.139 RESID 3 (V): CA 61.075 61.075 60.487 0.588 RESID 3 (V): CB 35.355 35.355 33.801 1.554 RESID 3 (V): H 9.224 9.224 9.134 0.090 RESID 4 (T): N 124.879 124.879 121.757 3.122 RESID 4 (T): HA 4.614 4.614 4.286 0.328 RESID 4 (T): CA 64.242 64.242 63.245 0.997 RESID 4 (T): CB 69.615 69.615 67.943 1.672 RESID 4 (T): H 8.689 8.689 8.586 0.103 RESID 5 (V): N 129.059 129.059 121.528 7.531 RESID 5 (V): HA 4.272 4.272 4.888 -0.616 RESID 5 (V): CA 61.607 61.607 59.111 2.496 RESID 5 (V): CB 32.524 32.524 34.250 -1.726 RESID 5 (V): H 9.445 9.445 8.851 0.594 RESID 6 (E): N 129.140 129.140 124.905 4.235 RESID 6 (E): HA 4.757 4.757 4.423 0.334 RESID 6 (E): CA 54.970 54.970 55.374 -0.404 RESID 6 (E): CB 30.817 30.817 29.785 1.032 RESID 6 (E): H 8.490 8.490 8.399 0.091 RESID 7 (V): N 129.123 129.123 125.146 3.977 RESID 7 (V): HA 4.583 4.583 4.110 0.473 RESID 7 (V): CA 62.528 62.528 61.412 1.116 RESID 7 (V): CB 30.183 30.183 32.488 -2.305 RESID 7 (V): H 8.340 8.340 8.338 0.002 RESID 8 (V): N 129.891 129.891 127.158 2.733 RESID 8 (V): HA 3.670 3.670 3.851 -0.181 RESID 8 (V): CA 66.458 66.458 64.682 1.776 RESID 8 (V): CB 31.234 31.234 31.326 -0.093 RESID 8 (V): H 8.609 8.609 8.537 0.072 RESID 9 (G): N 116.667 116.667 115.950 0.717 RESID 9 (G): H 9.128 9.128 8.401 0.727 RESID 11 (E): HA 4.622 4.622 4.111 0.511 RESID 12 (T): N 120.374 120.374 118.410 1.964 RESID 12 (T): HA 5.353 5.353 4.504 0.849 RESID 12 (T): CA 62.307 62.307 61.118 1.189 RESID 12 (T): CB 70.669 70.669 69.889 0.780 RESID 12 (T): H 8.876 8.876 8.389 0.487 RESID 13 (S): N 122.186 122.186 122.225 -0.039 RESID 13 (S): HA 4.887 4.887 4.870 0.017 RESID 13 (S): CA 57.740 57.740 57.151 0.589 RESID 13 (S): CB 66.716 66.716 66.668 0.048 RESID 13 (S): H 8.850 8.850 8.320 0.530 RESID 14 (E): N 122.958 122.958 121.377 1.581 RESID 14 (E): HA 5.042 5.042 5.219 -0.177 RESID 14 (E): CA 55.686 55.686 55.259 0.427 RESID 14 (E): CB 30.487 30.487 33.076 -2.589 RESID 14 (E): H 8.639 8.639 8.537 0.102 RESID 15 (V): N 123.906 123.906 122.238 1.668 RESID 15 (V): HA 4.472 4.472 3.949 0.523 RESID 15 (V): CA 60.589 60.589 59.040 1.549 RESID 15 (V): CB 35.210 35.210 36.270 -1.060 RESID 15 (V): H 9.120 9.120 8.603 0.517 RESID 16 (A): N 126.922 126.922 129.973 -3.051 RESID 16 (A): HA 5.251 5.251 4.703 0.548 RESID 16 (A): CA 51.060 51.060 51.356 -0.296 RESID 16 (A): CB 19.434 19.434 19.502 -0.068 RESID 16 (A): H 8.322 8.322 8.382 -0.060 RESID 17 (V): N 118.038 118.038 118.773 -0.735 RESID 17 (V): HA 4.545 4.545 4.488 0.057 RESID 17 (V): CA 59.556 59.556 59.943 -0.387 RESID 17 (V): CB 35.224 35.224 35.216 0.008 RESID 17 (V): H 8.551 8.551 7.670 0.881 RESID 18 (D): N 123.842 123.842 121.843 1.999 RESID 18 (D): HA 4.610 4.610 4.748 -0.138 RESID 18 (D): CA 54.590 54.590 56.483 -1.893 RESID 18 (D): CB 41.800 41.800 41.237 0.563 RESID 18 (D): H 8.572 8.572 8.728 -0.156 RESID 19 (D): N 120.245 120.245 119.258 0.987 RESID 19 (D): HA 4.408 4.408 4.329 0.079 RESID 19 (D): H 8.672 8.672 8.248 0.424 RESID 20 (D): N 116.964 116.964 117.440 -0.476 RESID 20 (D): HA 4.760 4.760 4.552 0.208 RESID 20 (D): CA 53.544 53.544 55.787 -2.243 RESID 20 (D): CB 39.934 39.934 41.224 -1.290 RESID 20 (D): H 8.303 8.303 8.155 0.148 RESID 21 (G): N 109.011 109.011 106.500 2.511 RESID 21 (G): CA 45.504 45.504 45.327 0.177 RESID 21 (G): H 8.075 8.075 8.101 -0.026 RESID 22 (T): N 112.343 112.343 111.174 1.169 RESID 22 (T): HA 5.032 5.032 4.495 0.537 RESID 22 (T): CA 60.276 60.276 59.840 0.436 RESID 22 (T): CB 73.687 73.687 70.963 2.724 RESID 22 (T): H 9.061 9.061 7.580 1.481 RESID 23 (Y): N 118.473 118.473 120.897 -2.424 RESID 23 (Y): HA 4.038 4.038 4.125 -0.087 RESID 23 (Y): CA 64.560 64.560 62.967 1.593 RESID 23 (Y): CB 37.257 37.257 37.832 -0.575 RESID 23 (Y): H 7.916 7.916 9.056 -1.140 RESID 24 (A): N 121.801 121.801 120.279 1.522 RESID 24 (A): HA 3.945 3.945 3.901 0.044 RESID 24 (A): CA 55.858 55.858 54.864 0.994 RESID 24 (A): CB 17.968 17.968 18.479 -0.511 RESID 24 (A): H 9.102 9.102 8.373 0.729 RESID 25 (D): N 116.991 116.991 119.136 -2.145 RESID 25 (D): HA 4.362 4.362 4.411 -0.049 RESID 25 (D): CA 58.006 58.006 56.995 1.011 RESID 25 (D): CB 40.541 40.541 40.566 -0.025 RESID 25 (D): H 7.607 7.607 7.778 -0.171 RESID 26 (L): N 120.211 120.211 120.206 0.005 RESID 26 (L): HA 3.921 3.921 3.961 -0.040 RESID 26 (L): CA 58.069 58.069 57.891 0.178 RESID 26 (L): CB 41.547 41.547 42.137 -0.590 RESID 26 (L): H 7.668 7.668 7.433 0.235 RESID 27 (V): N 116.006 116.006 117.771 -1.765 RESID 27 (V): HA 3.400 3.400 3.635 -0.235 RESID 27 (V): CA 66.477 66.477 66.363 0.114 RESID 27 (V): CB 31.539 31.539 31.177 0.362 RESID 27 (V): H 7.520 7.520 7.569 -0.049 RESID 28 (R): N 117.996 117.996 120.776 -2.780 RESID 28 (R): HA 4.461 4.461 4.028 0.433 RESID 28 (R): CA 59.874 59.874 59.379 0.495 RESID 28 (R): CB 30.034 30.034 30.232 -0.198 RESID 28 (R): H 8.112 8.112 8.710 -0.598 RESID 29 (A): N 122.020 122.020 121.837 0.183 RESID 29 (A): HA 4.326 4.326 4.161 0.165 RESID 29 (A): CA 54.705 54.705 54.529 0.176 RESID 29 (A): CB 18.131 18.131 18.817 -0.686 RESID 29 (A): H 7.834 7.834 8.215 -0.381 RESID 30 (V): N 110.431 110.431 117.801 -7.370 RESID 30 (V): HA 4.594 4.594 4.165 0.429 RESID 30 (V): CA 60.736 60.736 61.817 -1.081 RESID 30 (V): CB 29.817 29.817 31.116 -1.299 RESID 30 (V): H 7.280 7.280 7.447 -0.167 RESID 31 (D): N 115.229 115.229 118.274 -3.045 RESID 31 (D): HA 4.341 4.341 4.299 0.042 RESID 31 (D): CA 55.976 55.976 55.715 0.261 RESID 31 (D): CB 38.855 38.855 39.016 -0.161 RESID 31 (D): H 7.900 7.900 8.043 -0.143 RESID 32 (L): N 117.843 117.843 119.459 -1.616 RESID 32 (L): HA 4.754 4.754 4.491 0.263 RESID 32 (L): CA 53.230 53.230 53.733 -0.503 RESID 32 (L): CB 45.435 45.435 42.882 2.553 RESID 32 (L): H 7.600 7.600 7.381 0.219 RESID 33 (S): N 115.585 115.585 116.381 -0.796 RESID 33 (S): H 8.563 8.563 7.915 0.648 RESID 34 (P): HA 4.111 4.111 4.398 -0.287 RESID 35 (H): N 111.495 111.495 116.782 -5.287 RESID 35 (H): HA 4.738 4.738 4.585 0.153 RESID 35 (H): CA 57.336 57.336 56.479 0.857 RESID 35 (H): CB 29.368 29.368 30.031 -0.663 RESID 35 (H): H 7.914 7.914 7.774 0.140 RESID 36 (E): N 117.450 117.450 119.547 -2.097 RESID 36 (E): HA 4.543 4.543 4.035 0.508 RESID 36 (E): CA 55.664 55.664 56.829 -1.165 RESID 36 (E): CB 30.997 30.997 28.533 2.464 RESID 36 (E): H 7.849 7.849 8.167 -0.318 RESID 37 (V): N 111.225 111.225 113.881 -2.656 RESID 37 (V): HA 5.400 5.400 4.539 0.861 RESID 37 (V): CA 58.791 58.791 60.105 -1.314 RESID 37 (V): CB 35.934 35.934 33.501 2.433 RESID 37 (V): H 7.300 7.300 7.802 -0.502 RESID 38 (T): N 116.433 116.433 120.924 -4.491 RESID 38 (T): HA 4.487 4.487 4.465 0.022 RESID 38 (T): CA 62.232 62.232 62.249 -0.018 RESID 38 (T): CB 72.007 72.007 68.875 3.132 RESID 38 (T): H 8.798 8.798 8.675 0.123 RESID 39 (V): N 128.311 128.311 124.063 4.248 RESID 39 (V): HA 4.434 4.434 4.630 -0.196 RESID 39 (V): CA 62.264 62.264 60.948 1.316 RESID 39 (V): CB 31.356 31.356 32.535 -1.179 RESID 39 (V): H 9.239 9.239 8.441 0.798 RESID 40 (L): N 125.021 125.021 127.129 -2.108 RESID 40 (L): HA 4.868 4.868 4.640 0.228 RESID 40 (L): CA 53.485 53.485 53.725 -0.240 RESID 40 (L): CB 45.310 45.310 44.481 0.829 RESID 40 (L): H 9.279 9.279 8.366 0.913 RESID 41 (V): N 123.055 123.055 121.653 1.402 RESID 41 (V): HA 4.236 4.236 4.166 0.070 RESID 41 (V): CA 62.256 62.256 60.598 1.658 RESID 41 (V): CB 34.130 34.130 32.891 1.239 RESID 41 (V): H 8.815 8.815 8.393 0.422 RESID 42 (D): N 129.451 129.451 123.958 5.493 RESID 42 (D): HA 4.293 4.293 4.518 -0.225 RESID 42 (D): H 9.288 9.288 8.677 0.611 RESID 44 (R): N 121.162 121.162 121.600 -0.438 RESID 44 (R): HA 4.981 4.981 4.778 0.203 RESID 44 (R): H 7.889 7.889 7.758 0.131 RESID 47 (P): CA 62.738 62.738 63.100 -0.362 RESID 47 (P): CB 32.266 32.266 29.433 2.833 RESID 48 (E): N 120.263 120.263 119.181 1.082 RESID 48 (E): HA 4.142 4.142 4.026 0.116 RESID 48 (E): CA 59.506 59.506 58.474 1.032 RESID 48 (E): CB 28.180 28.180 29.185 -1.005 RESID 48 (E): H 8.871 8.871 8.595 0.276 RESID 49 (D): N 114.551 114.551 119.106 -4.555 RESID 49 (D): HA 4.829 4.829 4.579 0.250 RESID 49 (D): CA 53.517 53.517 54.539 -1.022 RESID 49 (D): CB 40.100 40.100 41.309 -1.209 RESID 49 (D): H 8.283 8.283 8.598 -0.315 RESID 50 (Q): N 119.954 119.954 117.619 2.335 RESID 50 (Q): HA 4.431 4.431 4.058 0.373 RESID 50 (Q): H 7.585 7.585 7.899 -0.314 RESID 51 (S): HA 4.223 4.223 4.610 -0.387 RESID 51 (S): CA 59.388 59.388 57.395 1.993 RESID 51 (S): CB 63.959 63.959 64.339 -0.380 RESID 51 (S): H 8.312 8.312 8.362 -0.050 RESID 52 (V): N 122.000 122.000 118.857 3.143 RESID 52 (V): HA 2.912 2.912 4.183 -1.271 RESID 52 (V): CA 64.426 64.426 61.899 2.527 RESID 52 (V): CB 30.788 30.788 32.300 -1.512 RESID 52 (V): H 7.661 7.661 8.392 -0.731 RESID 53 (E): N 124.531 124.531 117.364 7.167 RESID 53 (E): HA 4.665 4.665 4.012 0.653 RESID 53 (E): CA 56.131 56.131 58.119 -1.988 RESID 53 (E): CB 32.251 32.251 29.511 2.740 RESID 53 (E): H 7.702 7.702 8.454 -0.752 RESID 54 (V): N 111.511 111.511 113.261 -1.750 RESID 54 (V): HA 4.861 4.861 4.307 0.554 RESID 54 (V): CA 60.009 60.009 60.410 -0.401 RESID 54 (V): CB 35.722 35.722 34.126 1.596 RESID 54 (V): H 7.045 7.045 7.380 -0.335 RESID 55 (D): N 114.847 114.847 120.225 -5.378 RESID 55 (D): CA 53.901 53.901 53.526 0.374 RESID 55 (D): CB 41.231 41.231 44.154 -2.923 RESID 55 (D): H 8.116 8.116 8.327 -0.211 RESID 56 (R): N 120.611 120.611 123.301 -2.690 RESID 56 (R): HA 5.526 5.526 4.394 1.132 RESID 56 (R): CA 55.803 55.803 55.980 -0.177 RESID 56 (R): CB 32.567 32.567 30.938 1.629 RESID 56 (R): H 7.307 7.307 8.431 -1.124 RESID 57 (V): N 116.213 116.213 119.232 -3.019 RESID 57 (V): CA 59.549 59.549 59.034 0.515 RESID 57 (V): CB 35.775 35.775 35.346 0.429 RESID 57 (V): H 8.597 8.597 8.341 0.256 RESID 58 (K): N 121.254 121.254 119.868 1.386 RESID 58 (K): HA 5.452 5.452 4.543 0.909 RESID 58 (K): CA 55.229 55.229 54.674 0.555 RESID 58 (K): CB 36.265 36.265 33.817 2.448 RESID 58 (K): H 8.196 8.196 7.848 0.348 RESID 59 (V): N 122.110 122.110 118.403 3.707 RESID 59 (V): HA 4.666 4.666 5.277 -0.611 RESID 59 (V): CA 61.582 61.582 59.723 1.859 RESID 59 (V): CB 34.223 34.223 34.121 0.102 RESID 59 (V): H 9.271 9.271 7.842 1.429 RESID 60 (L): N 128.324 128.324 125.803 2.521 RESID 60 (L): HA 4.803 4.803 4.704 0.099 RESID 60 (L): CA 53.189 53.189 53.909 -0.720 RESID 60 (L): CB 44.412 44.412 43.774 0.638 RESID 60 (L): H 9.083 9.083 8.287 0.796 RESID 61 (R): N 124.518 124.518 127.126 -2.608 RESID 61 (R): H 8.984 8.984 8.663 0.321 RESID 63 (I): HA 4.214 4.214 4.333 -0.119 RESID 63 (I): CA 60.904 60.904 60.531 0.373 RESID 63 (I): CB 38.733 38.733 39.080 -0.347 RESID 64 (K): N 126.091 126.091 124.977 1.114 RESID 64 (K): HA 4.332 4.332 4.451 -0.119 RESID 64 (K): CA 56.789 56.789 56.311 0.478 RESID 64 (K): CB 32.678 32.678 32.882 -0.204 RESID 64 (K): H 8.536 8.536 8.772 -0.236 RESID 65 (G): N 111.050 111.050 111.374 -0.324 RESID 65 (G): CA 45.511 45.511 44.539 0.972 RESID 65 (G): H 8.549 8.549 8.768 -0.219 N HA C CA CB H RESID 3 (V): 5.901 -0.139 ----- 0.588 1.554 0.090 RESID 4 (T): 3.122 0.328 ----- 0.997 1.672 0.103 RESID 5 (V): 7.531 -0.616 ----- 2.496 -1.726 0.594 RESID 6 (E): 4.235 0.334 ----- -0.404 1.032 0.091 RESID 7 (V): 3.977 0.473 ----- 1.116 -2.305 0.002 RESID 8 (V): 2.733 -0.181 ----- 1.776 -0.093 0.072 RESID 9 (G): 0.717 ----- ----- ----- ----- 0.727 RESID 11 (E): ----- 0.511 ----- ----- ----- ----- RESID 12 (T): 1.964 0.849 ----- 1.189 0.780 0.487 RESID 13 (S): -0.039 0.017 ----- 0.589 0.048 0.530 RESID 14 (E): 1.581 -0.177 ----- 0.427 -2.589 0.102 RESID 15 (V): 1.668 0.523 ----- 1.549 -1.060 0.517 RESID 16 (A): -3.051 0.548 ----- -0.296 -0.068 -0.060 RESID 17 (V): -0.735 0.057 ----- -0.387 0.008 0.881 RESID 18 (D): 1.999 -0.138 ----- -1.893 0.563 -0.156 RESID 19 (D): 0.987 0.079 ----- ----- ----- 0.424 RESID 20 (D): -0.476 0.208 ----- -2.243 -1.290 0.148 RESID 21 (G): 2.511 ----- ----- 0.177 ----- -0.026 RESID 22 (T): 1.169 0.537 ----- 0.436 2.724 1.481 RESID 23 (Y): -2.424 -0.087 ----- 1.593 -0.575 -1.140 RESID 24 (A): 1.522 0.044 ----- 0.994 -0.511 0.729 RESID 25 (D): -2.145 -0.049 ----- 1.011 -0.025 -0.171 RESID 26 (L): 0.005 -0.040 ----- 0.178 -0.590 0.235 RESID 27 (V): -1.765 -0.235 ----- 0.114 0.362 -0.049 RESID 28 (R): -2.780 0.433 ----- 0.495 -0.198 -0.598 RESID 29 (A): 0.183 0.165 ----- 0.176 -0.686 -0.381 RESID 30 (V): -7.370 0.429 ----- -1.081 -1.299 -0.167 RESID 31 (D): -3.045 0.042 ----- 0.261 -0.161 -0.143 RESID 32 (L): -1.616 0.263 ----- -0.503 2.553 0.219 RESID 33 (S): -0.796 ----- ----- ----- ----- 0.648 RESID 34 (P): ----- -0.287 ----- ----- ----- ----- RESID 35 (H): -5.287 0.153 ----- 0.857 -0.663 0.140 RESID 36 (E): -2.097 0.508 ----- -1.165 2.464 -0.318 RESID 37 (V): -2.656 0.861 ----- -1.314 2.433 -0.502 RESID 38 (T): -4.491 0.022 ----- -0.018 3.132 0.123 RESID 39 (V): 4.248 -0.196 ----- 1.316 -1.179 0.798 RESID 40 (L): -2.108 0.228 ----- -0.240 0.829 0.913 RESID 41 (V): 1.402 0.070 ----- 1.658 1.239 0.422 RESID 42 (D): 5.493 -0.225 ----- ----- ----- 0.611 RESID 44 (R): -0.438 0.203 ----- ----- ----- 0.131 RESID 47 (P): ----- ----- ----- -0.362 2.833 ----- RESID 48 (E): 1.082 0.116 ----- 1.032 -1.005 0.276 RESID 49 (D): -4.555 0.250 ----- -1.022 -1.209 -0.315 RESID 50 (Q): 2.335 0.373 ----- ----- ----- -0.314 RESID 51 (S): ----- -0.387 ----- 1.993 -0.380 -0.050 RESID 52 (V): 3.143 -1.271 ----- 2.527 -1.512 -0.731 RESID 53 (E): 7.167 0.653 ----- -1.988 2.740 -0.752 RESID 54 (V): -1.750 0.554 ----- -0.401 1.596 -0.335 RESID 55 (D): -5.378 ----- ----- 0.374 -2.923 -0.211 RESID 56 (R): -2.690 1.132 ----- -0.177 1.629 -1.124 RESID 57 (V): -3.019 ----- ----- 0.515 0.429 0.256 RESID 58 (K): 1.386 0.909 ----- 0.555 2.448 0.348 RESID 59 (V): 3.707 -0.611 ----- 1.859 0.102 1.429 RESID 60 (L): 2.521 0.099 ----- -0.720 0.638 0.796 RESID 61 (R): -2.608 ----- ----- ----- ----- 0.321 RESID 63 (I): ----- -0.119 ----- 0.373 -0.347 ----- RESID 64 (K): 1.114 -0.119 ----- 0.478 -0.204 -0.236 RESID 65 (G): -0.324 ----- ----- 0.972 ----- -0.219 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 54 Average Difference: -0.296 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 57 Average Difference: -0.165 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 50 Average Difference: -0.340 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 48 Average Difference: -0.237 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 55 Average Difference: -0.144 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 122.175 1.989 RESID 2 (N): HA 5.513 5.513 4.925 0.588 RESID 2 (N): CA 52.999 52.999 52.721 0.278 RESID 2 (N): CB 39.634 39.634 39.284 0.350 RESID 2 (N): H 8.971 8.971 8.468 0.503 RESID 3 (V): N 124.563 124.563 122.992 1.571 RESID 3 (V): HA 4.355 4.355 4.384 -0.029 RESID 3 (V): CA 61.075 61.075 59.346 1.729 RESID 3 (V): CB 35.355 35.355 34.879 0.476 RESID 3 (V): H 9.224 9.224 9.110 0.114 RESID 4 (T): N 124.879 124.879 125.158 -0.279 RESID 4 (T): HA 4.614 4.614 4.272 0.342 RESID 4 (T): CA 64.242 64.242 63.336 0.906 RESID 4 (T): CB 69.615 69.615 68.193 1.422 RESID 4 (T): H 8.689 8.689 8.559 0.130 RESID 5 (V): N 129.059 129.059 122.170 6.889 RESID 5 (V): HA 4.272 4.272 4.941 -0.669 RESID 5 (V): CA 61.607 61.607 59.265 2.342 RESID 5 (V): CB 32.524 32.524 34.822 -2.298 RESID 5 (V): H 9.445 9.445 8.790 0.655 RESID 6 (E): N 129.140 129.140 124.779 4.361 RESID 6 (E): HA 4.757 4.757 4.399 0.358 RESID 6 (E): CA 54.970 54.970 55.485 -0.515 RESID 6 (E): CB 30.817 30.817 30.716 0.101 RESID 6 (E): H 8.490 8.490 8.234 0.256 RESID 7 (V): N 129.123 129.123 126.861 2.262 RESID 7 (V): HA 4.583 4.583 4.271 0.312 RESID 7 (V): CA 62.528 62.528 61.849 0.679 RESID 7 (V): CB 30.183 30.183 32.853 -2.670 RESID 7 (V): H 8.340 8.340 8.161 0.179 RESID 8 (V): N 129.891 129.891 127.231 2.660 RESID 8 (V): HA 3.670 3.670 3.874 -0.204 RESID 8 (V): CA 66.458 66.458 64.025 2.433 RESID 8 (V): CB 31.234 31.234 30.688 0.546 RESID 8 (V): H 8.609 8.609 8.322 0.287 RESID 9 (G): N 116.667 116.667 115.776 0.891 RESID 9 (G): H 9.128 9.128 8.375 0.753 RESID 11 (E): HA 4.622 4.622 4.123 0.499 RESID 12 (T): N 120.374 120.374 116.432 3.942 RESID 12 (T): HA 5.353 5.353 4.691 0.662 RESID 12 (T): CA 62.307 62.307 61.909 0.398 RESID 12 (T): CB 70.669 70.669 70.601 0.068 RESID 12 (T): H 8.876 8.876 8.379 0.497 RESID 13 (S): N 122.186 122.186 120.222 1.964 RESID 13 (S): HA 4.887 4.887 4.807 0.080 RESID 13 (S): CA 57.740 57.740 56.754 0.986 RESID 13 (S): CB 66.716 66.716 65.843 0.873 RESID 13 (S): H 8.850 8.850 8.363 0.487 RESID 14 (E): N 122.958 122.958 121.520 1.438 RESID 14 (E): HA 5.042 5.042 5.276 -0.234 RESID 14 (E): CA 55.686 55.686 55.310 0.376 RESID 14 (E): CB 30.487 30.487 32.783 -2.296 RESID 14 (E): H 8.639 8.639 8.461 0.178 RESID 15 (V): N 123.906 123.906 120.661 3.245 RESID 15 (V): HA 4.472 4.472 3.666 0.806 RESID 15 (V): CA 60.589 60.589 58.622 1.967 RESID 15 (V): CB 35.210 35.210 35.582 -0.372 RESID 15 (V): H 9.120 9.120 8.692 0.428 RESID 16 (A): N 126.922 126.922 130.307 -3.385 RESID 16 (A): HA 5.251 5.251 4.730 0.521 RESID 16 (A): CA 51.060 51.060 51.319 -0.259 RESID 16 (A): CB 19.434 19.434 19.570 -0.136 RESID 16 (A): H 8.322 8.322 7.761 0.561 RESID 17 (V): N 118.038 118.038 119.242 -1.204 RESID 17 (V): HA 4.545 4.545 4.459 0.086 RESID 17 (V): CA 59.556 59.556 60.814 -1.258 RESID 17 (V): CB 35.224 35.224 34.754 0.470 RESID 17 (V): H 8.551 8.551 7.899 0.652 RESID 18 (D): N 123.842 123.842 125.347 -1.505 RESID 18 (D): HA 4.610 4.610 4.301 0.309 RESID 18 (D): CA 54.590 54.590 58.126 -3.536 RESID 18 (D): CB 41.800 41.800 40.522 1.278 RESID 18 (D): H 8.572 8.572 8.925 -0.353 RESID 19 (D): N 120.245 120.245 117.698 2.547 RESID 19 (D): HA 4.408 4.408 4.377 0.031 RESID 19 (D): H 8.672 8.672 8.370 0.302 RESID 20 (D): N 116.964 116.964 117.944 -0.980 RESID 20 (D): HA 4.760 4.760 4.528 0.232 RESID 20 (D): CA 53.544 53.544 55.992 -2.448 RESID 20 (D): CB 39.934 39.934 41.508 -1.574 RESID 20 (D): H 8.303 8.303 7.630 0.673 RESID 21 (G): N 109.011 109.011 108.103 0.908 RESID 21 (G): CA 45.504 45.504 44.935 0.569 RESID 21 (G): H 8.075 8.075 7.932 0.143 RESID 22 (T): N 112.343 112.343 114.717 -2.374 RESID 22 (T): HA 5.032 5.032 4.730 0.302 RESID 22 (T): CA 60.276 60.276 60.404 -0.128 RESID 22 (T): CB 73.687 73.687 70.768 2.919 RESID 22 (T): H 9.061 9.061 8.409 0.652 RESID 23 (Y): N 118.473 118.473 122.170 -3.697 RESID 23 (Y): HA 4.038 4.038 4.212 -0.174 RESID 23 (Y): CA 64.560 64.560 61.260 3.300 RESID 23 (Y): CB 37.257 37.257 37.117 0.140 RESID 23 (Y): H 7.916 7.916 8.895 -0.979 RESID 24 (A): N 121.801 121.801 121.283 0.518 RESID 24 (A): HA 3.945 3.945 4.060 -0.115 RESID 24 (A): CA 55.858 55.858 55.259 0.599 RESID 24 (A): CB 17.968 17.968 17.812 0.156 RESID 24 (A): H 9.102 9.102 8.510 0.592 RESID 25 (D): N 116.991 116.991 118.508 -1.517 RESID 25 (D): HA 4.362 4.362 4.400 -0.038 RESID 25 (D): CA 58.006 58.006 57.291 0.716 RESID 25 (D): CB 40.541 40.541 40.196 0.345 RESID 25 (D): H 7.607 7.607 7.864 -0.257 RESID 26 (L): N 120.211 120.211 121.139 -0.928 RESID 26 (L): HA 3.921 3.921 3.984 -0.063 RESID 26 (L): CA 58.069 58.069 57.795 0.274 RESID 26 (L): CB 41.547 41.547 41.969 -0.422 RESID 26 (L): H 7.668 7.668 7.309 0.359 RESID 27 (V): N 116.006 116.006 117.864 -1.858 RESID 27 (V): HA 3.400 3.400 3.661 -0.261 RESID 27 (V): CA 66.477 66.477 65.529 0.948 RESID 27 (V): CB 31.539 31.539 30.805 0.734 RESID 27 (V): H 7.520 7.520 7.484 0.036 RESID 28 (R): N 117.996 117.996 119.921 -1.925 RESID 28 (R): HA 4.461 4.461 3.988 0.473 RESID 28 (R): CA 59.874 59.874 59.068 0.806 RESID 28 (R): CB 30.034 30.034 29.562 0.472 RESID 28 (R): H 8.112 8.112 7.982 0.130 RESID 29 (A): N 122.020 122.020 121.349 0.671 RESID 29 (A): HA 4.326 4.326 4.177 0.149 RESID 29 (A): CA 54.705 54.705 54.325 0.380 RESID 29 (A): CB 18.131 18.131 18.706 -0.575 RESID 29 (A): H 7.834 7.834 8.300 -0.466 RESID 30 (V): N 110.431 110.431 117.659 -7.228 RESID 30 (V): HA 4.594 4.594 4.064 0.530 RESID 30 (V): CA 60.736 60.736 62.888 -2.152 RESID 30 (V): CB 29.817 29.817 31.821 -2.004 RESID 30 (V): H 7.280 7.280 7.401 -0.121 RESID 31 (D): N 115.229 115.229 118.323 -3.094 RESID 31 (D): HA 4.341 4.341 4.314 0.027 RESID 31 (D): CA 55.976 55.976 55.623 0.353 RESID 31 (D): CB 38.855 38.855 39.100 -0.245 RESID 31 (D): H 7.900 7.900 8.031 -0.131 RESID 32 (L): N 117.843 117.843 119.256 -1.413 RESID 32 (L): HA 4.754 4.754 4.522 0.232 RESID 32 (L): CA 53.230 53.230 54.351 -1.121 RESID 32 (L): CB 45.435 45.435 42.822 2.613 RESID 32 (L): H 7.600 7.600 7.429 0.171 RESID 33 (S): N 115.585 115.585 115.076 0.509 RESID 33 (S): H 8.563 8.563 7.861 0.702 RESID 34 (P): HA 4.111 4.111 4.240 -0.129 RESID 35 (H): N 111.495 111.495 114.410 -2.915 RESID 35 (H): HA 4.738 4.738 4.435 0.303 RESID 35 (H): CA 57.336 57.336 56.333 1.003 RESID 35 (H): CB 29.368 29.368 29.750 -0.382 RESID 35 (H): H 7.914 7.914 7.231 0.683 RESID 36 (E): N 117.450 117.450 120.597 -3.147 RESID 36 (E): HA 4.543 4.543 3.981 0.562 RESID 36 (E): CA 55.664 55.664 57.238 -1.574 RESID 36 (E): CB 30.997 30.997 28.413 2.584 RESID 36 (E): H 7.849 7.849 8.009 -0.160 RESID 37 (V): N 111.225 111.225 115.318 -4.093 RESID 37 (V): HA 5.400 5.400 4.553 0.847 RESID 37 (V): CA 58.791 58.791 60.330 -1.538 RESID 37 (V): CB 35.934 35.934 34.432 1.502 RESID 37 (V): H 7.300 7.300 8.006 -0.706 RESID 38 (T): N 116.433 116.433 118.380 -1.947 RESID 38 (T): HA 4.487 4.487 4.553 -0.066 RESID 38 (T): CA 62.232 62.232 61.301 0.931 RESID 38 (T): CB 72.007 72.007 69.465 2.542 RESID 38 (T): H 8.798 8.798 8.717 0.081 RESID 39 (V): N 128.311 128.311 123.931 4.380 RESID 39 (V): HA 4.434 4.434 4.523 -0.089 RESID 39 (V): CA 62.264 62.264 60.780 1.484 RESID 39 (V): CB 31.356 31.356 32.624 -1.268 RESID 39 (V): H 9.239 9.239 8.307 0.932 RESID 40 (L): N 125.021 125.021 128.579 -3.558 RESID 40 (L): HA 4.868 4.868 4.699 0.169 RESID 40 (L): CA 53.485 53.485 53.861 -0.376 RESID 40 (L): CB 45.310 45.310 45.578 -0.268 RESID 40 (L): H 9.279 9.279 8.524 0.755 RESID 41 (V): N 123.055 123.055 122.720 0.335 RESID 41 (V): HA 4.236 4.236 4.167 0.069 RESID 41 (V): CA 62.256 62.256 61.475 0.781 RESID 41 (V): CB 34.130 34.130 33.103 1.027 RESID 41 (V): H 8.815 8.815 8.379 0.436 RESID 42 (D): N 129.451 129.451 129.844 -0.393 RESID 42 (D): HA 4.293 4.293 4.522 -0.229 RESID 42 (D): H 9.288 9.288 8.744 0.544 RESID 44 (R): N 121.162 121.162 120.594 0.568 RESID 44 (R): HA 4.981 4.981 4.603 0.378 RESID 44 (R): H 7.889 7.889 7.763 0.126 RESID 47 (P): CA 62.738 62.738 63.477 -0.739 RESID 47 (P): CB 32.266 32.266 31.748 0.518 RESID 48 (E): N 120.263 120.263 124.114 -3.851 RESID 48 (E): HA 4.142 4.142 3.974 0.168 RESID 48 (E): CA 59.506 59.506 58.793 0.713 RESID 48 (E): CB 28.180 28.180 29.732 -1.552 RESID 48 (E): H 8.871 8.871 8.460 0.411 RESID 49 (D): N 114.551 114.551 117.101 -2.550 RESID 49 (D): HA 4.829 4.829 4.626 0.203 RESID 49 (D): CA 53.517 53.517 54.176 -0.659 RESID 49 (D): CB 40.100 40.100 40.665 -0.565 RESID 49 (D): H 8.283 8.283 8.348 -0.065 RESID 50 (Q): N 119.954 119.954 119.670 0.284 RESID 50 (Q): HA 4.431 4.431 4.581 -0.150 RESID 50 (Q): H 7.585 7.585 7.326 0.259 RESID 51 (S): HA 4.223 4.223 4.601 -0.378 RESID 51 (S): CA 59.388 59.388 58.023 1.365 RESID 51 (S): CB 63.959 63.959 62.723 1.236 RESID 51 (S): H 8.312 8.312 8.742 -0.430 RESID 52 (V): N 122.000 122.000 118.899 3.101 RESID 52 (V): HA 2.912 2.912 4.287 -1.375 RESID 52 (V): CA 64.426 64.426 61.306 3.120 RESID 52 (V): CB 30.788 30.788 32.828 -2.040 RESID 52 (V): H 7.661 7.661 7.342 0.319 RESID 53 (E): N 124.531 124.531 118.769 5.762 RESID 53 (E): HA 4.665 4.665 4.320 0.345 RESID 53 (E): CA 56.131 56.131 56.854 -0.723 RESID 53 (E): CB 32.251 32.251 30.157 2.095 RESID 53 (E): H 7.702 7.702 8.750 -1.048 RESID 54 (V): N 111.511 111.511 113.565 -2.054 RESID 54 (V): HA 4.861 4.861 4.267 0.594 RESID 54 (V): CA 60.009 60.009 60.311 -0.302 RESID 54 (V): CB 35.722 35.722 34.439 1.283 RESID 54 (V): H 7.045 7.045 7.466 -0.421 RESID 55 (D): N 114.847 114.847 121.684 -6.837 RESID 55 (D): CA 53.901 53.901 53.545 0.355 RESID 55 (D): CB 41.231 41.231 44.498 -3.267 RESID 55 (D): H 8.116 8.116 8.185 -0.069 RESID 56 (R): N 120.611 120.611 122.490 -1.879 RESID 56 (R): HA 5.526 5.526 4.465 1.061 RESID 56 (R): CA 55.803 55.803 55.836 -0.033 RESID 56 (R): CB 32.567 32.567 31.024 1.543 RESID 56 (R): H 7.307 7.307 8.400 -1.093 RESID 57 (V): N 116.213 116.213 119.992 -3.779 RESID 57 (V): CA 59.549 59.549 59.068 0.481 RESID 57 (V): CB 35.775 35.775 35.258 0.517 RESID 57 (V): H 8.597 8.597 8.351 0.246 RESID 58 (K): N 121.254 121.254 119.076 2.178 RESID 58 (K): HA 5.452 5.452 4.696 0.756 RESID 58 (K): CA 55.229 55.229 54.465 0.764 RESID 58 (K): CB 36.265 36.265 34.173 2.092 RESID 58 (K): H 8.196 8.196 8.120 0.076 RESID 59 (V): N 122.110 122.110 119.105 3.005 RESID 59 (V): HA 4.666 4.666 5.347 -0.681 RESID 59 (V): CA 61.582 61.582 59.512 2.070 RESID 59 (V): CB 34.223 34.223 33.600 0.623 RESID 59 (V): H 9.271 9.271 7.969 1.302 RESID 60 (L): N 128.324 128.324 125.601 2.723 RESID 60 (L): HA 4.803 4.803 4.678 0.125 RESID 60 (L): CA 53.189 53.189 54.026 -0.837 RESID 60 (L): CB 44.412 44.412 44.150 0.262 RESID 60 (L): H 9.083 9.083 8.163 0.920 RESID 61 (R): N 124.518 124.518 124.705 -0.187 RESID 61 (R): H 8.984 8.984 8.499 0.485 RESID 63 (I): HA 4.214 4.214 4.313 -0.099 RESID 63 (I): CA 60.904 60.904 61.187 -0.283 RESID 63 (I): CB 38.733 38.733 40.658 -1.925 RESID 64 (K): N 126.091 126.091 124.351 1.740 RESID 64 (K): HA 4.332 4.332 4.613 -0.281 RESID 64 (K): CA 56.789 56.789 57.453 -0.664 RESID 64 (K): CB 32.678 32.678 35.369 -2.691 RESID 64 (K): H 8.536 8.536 8.978 -0.442 RESID 65 (G): N 111.050 111.050 107.366 3.684 RESID 65 (G): CA 45.511 45.511 45.576 -0.065 RESID 65 (G): H 8.549 8.549 8.586 -0.037 N HA C CA CB H RESID 3 (V): 1.571 -0.029 ----- 1.729 0.476 0.114 RESID 4 (T): -0.279 0.342 ----- 0.906 1.422 0.130 RESID 5 (V): 6.889 -0.669 ----- 2.342 -2.298 0.655 RESID 6 (E): 4.361 0.358 ----- -0.515 0.101 0.256 RESID 7 (V): 2.262 0.312 ----- 0.679 -2.670 0.179 RESID 8 (V): 2.660 -0.204 ----- 2.433 0.546 0.287 RESID 9 (G): 0.891 ----- ----- ----- ----- 0.753 RESID 11 (E): ----- 0.499 ----- ----- ----- ----- RESID 12 (T): 3.942 0.662 ----- 0.398 0.068 0.497 RESID 13 (S): 1.964 0.080 ----- 0.986 0.873 0.487 RESID 14 (E): 1.438 -0.234 ----- 0.376 -2.296 0.178 RESID 15 (V): 3.245 0.806 ----- 1.967 -0.372 0.428 RESID 16 (A): -3.385 0.521 ----- -0.259 -0.136 0.561 RESID 17 (V): -1.204 0.086 ----- -1.258 0.470 0.652 RESID 18 (D): -1.505 0.309 ----- -3.536 1.278 -0.353 RESID 19 (D): 2.547 0.031 ----- ----- ----- 0.302 RESID 20 (D): -0.980 0.232 ----- -2.448 -1.574 0.673 RESID 21 (G): 0.908 ----- ----- 0.569 ----- 0.143 RESID 22 (T): -2.374 0.302 ----- -0.128 2.919 0.652 RESID 23 (Y): -3.697 -0.174 ----- 3.300 0.140 -0.979 RESID 24 (A): 0.518 -0.115 ----- 0.599 0.156 0.592 RESID 25 (D): -1.517 -0.038 ----- 0.716 0.345 -0.257 RESID 26 (L): -0.928 -0.063 ----- 0.274 -0.422 0.359 RESID 27 (V): -1.858 -0.261 ----- 0.948 0.734 0.036 RESID 28 (R): -1.925 0.473 ----- 0.806 0.472 0.130 RESID 29 (A): 0.671 0.149 ----- 0.380 -0.575 -0.466 RESID 30 (V): -7.228 0.530 ----- -2.152 -2.004 -0.121 RESID 31 (D): -3.094 0.027 ----- 0.353 -0.245 -0.131 RESID 32 (L): -1.413 0.232 ----- -1.121 2.613 0.171 RESID 33 (S): 0.509 ----- ----- ----- ----- 0.702 RESID 34 (P): ----- -0.129 ----- ----- ----- ----- RESID 35 (H): -2.915 0.303 ----- 1.003 -0.382 0.683 RESID 36 (E): -3.147 0.562 ----- -1.574 2.584 -0.160 RESID 37 (V): -4.093 0.847 ----- -1.538 1.502 -0.706 RESID 38 (T): -1.947 -0.066 ----- 0.931 2.542 0.081 RESID 39 (V): 4.380 -0.089 ----- 1.484 -1.268 0.932 RESID 40 (L): -3.558 0.169 ----- -0.376 -0.268 0.755 RESID 41 (V): 0.335 0.069 ----- 0.781 1.027 0.436 RESID 42 (D): -0.393 -0.229 ----- ----- ----- 0.544 RESID 44 (R): 0.568 0.378 ----- ----- ----- 0.126 RESID 47 (P): ----- ----- ----- -0.739 0.518 ----- RESID 48 (E): -3.851 0.168 ----- 0.713 -1.552 0.411 RESID 49 (D): -2.550 0.203 ----- -0.659 -0.565 -0.065 RESID 50 (Q): 0.284 -0.150 ----- ----- ----- 0.259 RESID 51 (S): ----- -0.378 ----- 1.365 1.236 -0.430 RESID 52 (V): 3.101 -1.375 ----- 3.120 -2.040 0.319 RESID 53 (E): 5.762 0.345 ----- -0.723 2.095 -1.048 RESID 54 (V): -2.054 0.594 ----- -0.302 1.283 -0.421 RESID 55 (D): -6.837 ----- ----- 0.355 -3.267 -0.069 RESID 56 (R): -1.879 1.061 ----- -0.033 1.543 -1.093 RESID 57 (V): -3.779 ----- ----- 0.481 0.517 0.246 RESID 58 (K): 2.178 0.756 ----- 0.764 2.092 0.076 RESID 59 (V): 3.005 -0.681 ----- 2.070 0.623 1.302 RESID 60 (L): 2.723 0.125 ----- -0.837 0.262 0.920 RESID 61 (R): -0.187 ----- ----- ----- ----- 0.485 RESID 63 (I): ----- -0.099 ----- -0.283 -1.925 ----- RESID 64 (K): 1.740 -0.281 ----- -0.664 -2.691 -0.442 RESID 65 (G): 3.684 ----- ----- -0.065 ----- -0.037 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 54 Average Difference: 0.082 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 57 Average Difference: -0.141 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 50 Average Difference: -0.278 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 48 Average Difference: -0.088 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 55 Average Difference: -0.186 +/- 0.498 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 124.962 -0.798 RESID 2 (N): HA 5.513 5.513 4.899 0.614 RESID 2 (N): CA 52.999 52.999 53.105 -0.105 RESID 2 (N): CB 39.634 39.634 40.013 -0.379 RESID 2 (N): H 8.971 8.971 8.287 0.684 RESID 3 (V): N 124.563 124.563 121.170 3.393 RESID 3 (V): HA 4.355 4.355 4.552 -0.197 RESID 3 (V): CA 61.075 61.075 59.936 1.139 RESID 3 (V): CB 35.355 35.355 33.480 1.875 RESID 3 (V): H 9.224 9.224 9.045 0.179 RESID 4 (T): N 124.879 124.879 122.934 1.945 RESID 4 (T): HA 4.614 4.614 4.236 0.378 RESID 4 (T): CA 64.242 64.242 63.511 0.731 RESID 4 (T): CB 69.615 69.615 68.626 0.989 RESID 4 (T): H 8.689 8.689 8.534 0.155 RESID 5 (V): N 129.059 129.059 122.234 6.825 RESID 5 (V): HA 4.272 4.272 4.825 -0.553 RESID 5 (V): CA 61.607 61.607 58.752 2.855 RESID 5 (V): CB 32.524 32.524 33.922 -1.398 RESID 5 (V): H 9.445 9.445 8.905 0.540 RESID 6 (E): N 129.140 129.140 124.685 4.455 RESID 6 (E): HA 4.757 4.757 4.388 0.369 RESID 6 (E): CA 54.970 54.970 55.409 -0.439 RESID 6 (E): CB 30.817 30.817 30.676 0.141 RESID 6 (E): H 8.490 8.490 8.268 0.222 RESID 7 (V): N 129.123 129.123 126.605 2.518 RESID 7 (V): HA 4.583 4.583 4.320 0.263 RESID 7 (V): CA 62.528 62.528 61.755 0.773 RESID 7 (V): CB 30.183 30.183 32.788 -2.605 RESID 7 (V): H 8.340 8.340 8.300 0.040 RESID 8 (V): N 129.891 129.891 126.624 3.267 RESID 8 (V): HA 3.670 3.670 3.873 -0.203 RESID 8 (V): CA 66.458 66.458 64.010 2.448 RESID 8 (V): CB 31.234 31.234 30.765 0.469 RESID 8 (V): H 8.609 8.609 8.299 0.310 RESID 9 (G): N 116.667 116.667 116.990 -0.323 RESID 9 (G): H 9.128 9.128 8.365 0.763 RESID 11 (E): HA 4.622 4.622 4.071 0.551 RESID 12 (T): N 120.374 120.374 117.006 3.368 RESID 12 (T): HA 5.353 5.353 4.548 0.805 RESID 12 (T): CA 62.307 62.307 62.100 0.207 RESID 12 (T): CB 70.669 70.669 70.706 -0.037 RESID 12 (T): H 8.876 8.876 8.351 0.525 RESID 13 (S): N 122.186 122.186 120.344 1.842 RESID 13 (S): HA 4.887 4.887 4.769 0.118 RESID 13 (S): CA 57.740 57.740 57.359 0.381 RESID 13 (S): CB 66.716 66.716 65.312 1.403 RESID 13 (S): H 8.850 8.850 8.387 0.463 RESID 14 (E): N 122.958 122.958 121.515 1.443 RESID 14 (E): HA 5.042 5.042 5.217 -0.175 RESID 14 (E): CA 55.686 55.686 55.101 0.585 RESID 14 (E): CB 30.487 30.487 32.857 -2.370 RESID 14 (E): H 8.639 8.639 8.372 0.267 RESID 15 (V): N 123.906 123.906 122.145 1.761 RESID 15 (V): HA 4.472 4.472 4.452 0.020 RESID 15 (V): CA 60.589 60.589 60.031 0.558 RESID 15 (V): CB 35.210 35.210 36.131 -0.921 RESID 15 (V): H 9.120 9.120 8.945 0.175 RESID 16 (A): N 126.922 126.922 128.132 -1.210 RESID 16 (A): HA 5.251 5.251 4.807 0.444 RESID 16 (A): CA 51.060 51.060 51.306 -0.245 RESID 16 (A): CB 19.434 19.434 19.400 0.034 RESID 16 (A): H 8.322 8.322 8.639 -0.317 RESID 17 (V): N 118.038 118.038 118.804 -0.766 RESID 17 (V): HA 4.545 4.545 4.558 -0.013 RESID 17 (V): CA 59.556 59.556 59.504 0.052 RESID 17 (V): CB 35.224 35.224 34.856 0.368 RESID 17 (V): H 8.551 8.551 7.494 1.057 RESID 18 (D): N 123.842 123.842 117.446 6.396 RESID 18 (D): HA 4.610 4.610 4.579 0.031 RESID 18 (D): CA 54.590 54.590 56.091 -1.501 RESID 18 (D): CB 41.800 41.800 40.408 1.391 RESID 18 (D): H 8.572 8.572 8.696 -0.124 RESID 19 (D): N 120.245 120.245 119.169 1.076 RESID 19 (D): HA 4.408 4.408 4.314 0.094 RESID 19 (D): H 8.672 8.672 8.428 0.244 RESID 20 (D): N 116.964 116.964 116.500 0.464 RESID 20 (D): HA 4.760 4.760 4.597 0.163 RESID 20 (D): CA 53.544 53.544 54.613 -1.069 RESID 20 (D): CB 39.934 39.934 41.295 -1.361 RESID 20 (D): H 8.303 8.303 7.517 0.786 RESID 21 (G): N 109.011 109.011 109.525 -0.514 RESID 21 (G): CA 45.504 45.504 45.322 0.182 RESID 21 (G): H 8.075 8.075 8.171 -0.096 RESID 22 (T): N 112.343 112.343 115.529 -3.186 RESID 22 (T): HA 5.032 5.032 4.538 0.494 RESID 22 (T): CA 60.276 60.276 60.015 0.261 RESID 22 (T): CB 73.687 73.687 69.797 3.890 RESID 22 (T): H 9.061 9.061 8.046 1.015 RESID 23 (Y): N 118.473 118.473 119.709 -1.236 RESID 23 (Y): HA 4.038 4.038 4.098 -0.060 RESID 23 (Y): CA 64.560 64.560 60.708 3.852 RESID 23 (Y): CB 37.257 37.257 36.401 0.856 RESID 23 (Y): H 7.916 7.916 8.324 -0.408 RESID 24 (A): N 121.801 121.801 121.354 0.447 RESID 24 (A): HA 3.945 3.945 3.885 0.060 RESID 24 (A): CA 55.858 55.858 54.910 0.948 RESID 24 (A): CB 17.968 17.968 17.940 0.028 RESID 24 (A): H 9.102 9.102 7.649 1.453 RESID 25 (D): N 116.991 116.991 119.483 -2.492 RESID 25 (D): HA 4.362 4.362 4.397 -0.035 RESID 25 (D): CA 58.006 58.006 56.874 1.132 RESID 25 (D): CB 40.541 40.541 40.797 -0.256 RESID 25 (D): H 7.607 7.607 7.500 0.107 RESID 26 (L): N 120.211 120.211 120.786 -0.575 RESID 26 (L): HA 3.921 3.921 4.074 -0.153 RESID 26 (L): CA 58.069 58.069 57.852 0.217 RESID 26 (L): CB 41.547 41.547 41.484 0.063 RESID 26 (L): H 7.668 7.668 7.370 0.298 RESID 27 (V): N 116.006 116.006 118.298 -2.292 RESID 27 (V): HA 3.400 3.400 3.662 -0.262 RESID 27 (V): CA 66.477 66.477 66.276 0.201 RESID 27 (V): CB 31.539 31.539 31.103 0.436 RESID 27 (V): H 7.520 7.520 7.610 -0.090 RESID 28 (R): N 117.996 117.996 120.256 -2.260 RESID 28 (R): HA 4.461 4.461 4.039 0.422 RESID 28 (R): CA 59.874 59.874 59.183 0.691 RESID 28 (R): CB 30.034 30.034 30.096 -0.062 RESID 28 (R): H 8.112 8.112 7.928 0.184 RESID 29 (A): N 122.020 122.020 121.919 0.101 RESID 29 (A): HA 4.326 4.326 4.159 0.167 RESID 29 (A): CA 54.705 54.705 54.520 0.185 RESID 29 (A): CB 18.131 18.131 18.795 -0.664 RESID 29 (A): H 7.834 7.834 8.419 -0.585 RESID 30 (V): N 110.431 110.431 117.640 -7.209 RESID 30 (V): HA 4.594 4.594 4.192 0.402 RESID 30 (V): CA 60.736 60.736 61.415 -0.679 RESID 30 (V): CB 29.817 29.817 30.811 -0.995 RESID 30 (V): H 7.280 7.280 7.443 -0.163 RESID 31 (D): N 115.229 115.229 118.533 -3.304 RESID 31 (D): HA 4.341 4.341 4.286 0.055 RESID 31 (D): CA 55.976 55.976 55.734 0.242 RESID 31 (D): CB 38.855 38.855 39.217 -0.362 RESID 31 (D): H 7.900 7.900 8.056 -0.156 RESID 32 (L): N 117.843 117.843 119.422 -1.579 RESID 32 (L): HA 4.754 4.754 4.506 0.248 RESID 32 (L): CA 53.230 53.230 53.809 -0.579 RESID 32 (L): CB 45.435 45.435 42.964 2.471 RESID 32 (L): H 7.600 7.600 7.402 0.198 RESID 33 (S): N 115.585 115.585 115.889 -0.304 RESID 33 (S): H 8.563 8.563 7.837 0.726 RESID 34 (P): HA 4.111 4.111 4.478 -0.367 RESID 35 (H): N 111.495 111.495 116.001 -4.506 RESID 35 (H): HA 4.738 4.738 4.598 0.140 RESID 35 (H): CA 57.336 57.336 56.237 1.099 RESID 35 (H): CB 29.368 29.368 30.366 -0.999 RESID 35 (H): H 7.914 7.914 7.838 0.076 RESID 36 (E): N 117.450 117.450 119.109 -1.659 RESID 36 (E): HA 4.543 4.543 4.016 0.527 RESID 36 (E): CA 55.664 55.664 56.720 -1.056 RESID 36 (E): CB 30.997 30.997 28.347 2.650 RESID 36 (E): H 7.849 7.849 8.391 -0.542 RESID 37 (V): N 111.225 111.225 114.186 -2.961 RESID 37 (V): HA 5.400 5.400 4.455 0.945 RESID 37 (V): CA 58.791 58.791 60.078 -1.287 RESID 37 (V): CB 35.934 35.934 33.778 2.156 RESID 37 (V): H 7.300 7.300 7.694 -0.394 RESID 38 (T): N 116.433 116.433 118.025 -1.592 RESID 38 (T): HA 4.487 4.487 4.500 -0.013 RESID 38 (T): CA 62.232 62.232 61.798 0.434 RESID 38 (T): CB 72.007 72.007 69.360 2.647 RESID 38 (T): H 8.798 8.798 8.694 0.104 RESID 39 (V): N 128.311 128.311 121.510 6.801 RESID 39 (V): HA 4.434 4.434 4.617 -0.183 RESID 39 (V): CA 62.264 62.264 60.320 1.944 RESID 39 (V): CB 31.356 31.356 32.477 -1.121 RESID 39 (V): H 9.239 9.239 8.237 1.002 RESID 40 (L): N 125.021 125.021 127.423 -2.402 RESID 40 (L): HA 4.868 4.868 4.668 0.200 RESID 40 (L): CA 53.485 53.485 53.925 -0.440 RESID 40 (L): CB 45.310 45.310 44.258 1.052 RESID 40 (L): H 9.279 9.279 8.681 0.598 RESID 41 (V): N 123.055 123.055 121.089 1.966 RESID 41 (V): HA 4.236 4.236 4.229 0.007 RESID 41 (V): CA 62.256 62.256 60.780 1.476 RESID 41 (V): CB 34.130 34.130 33.801 0.329 RESID 41 (V): H 8.815 8.815 8.178 0.637 RESID 42 (D): N 129.451 129.451 129.283 0.168 RESID 42 (D): HA 4.293 4.293 4.497 -0.204 RESID 42 (D): H 9.288 9.288 8.936 0.352 RESID 44 (R): N 121.162 121.162 119.266 1.896 RESID 44 (R): HA 4.981 4.981 4.637 0.344 RESID 44 (R): H 7.889 7.889 7.460 0.429 RESID 47 (P): CA 62.738 62.738 62.590 0.148 RESID 47 (P): CB 32.266 32.266 30.658 1.608 RESID 48 (E): N 120.263 120.263 121.281 -1.018 RESID 48 (E): HA 4.142 4.142 4.169 -0.027 RESID 48 (E): CA 59.506 59.506 58.283 1.223 RESID 48 (E): CB 28.180 28.180 29.323 -1.143 RESID 48 (E): H 8.871 8.871 8.127 0.744 RESID 49 (D): N 114.551 114.551 118.871 -4.320 RESID 49 (D): HA 4.829 4.829 4.815 0.014 RESID 49 (D): CA 53.517 53.517 53.900 -0.383 RESID 49 (D): CB 40.100 40.100 41.404 -1.304 RESID 49 (D): H 8.283 8.283 8.381 -0.098 RESID 50 (Q): N 119.954 119.954 120.231 -0.277 RESID 50 (Q): HA 4.431 4.431 4.378 0.053 RESID 50 (Q): H 7.585 7.585 7.274 0.311 RESID 51 (S): HA 4.223 4.223 4.454 -0.231 RESID 51 (S): CA 59.388 59.388 58.474 0.914 RESID 51 (S): CB 63.959 63.959 63.913 0.046 RESID 51 (S): H 8.312 8.312 8.316 -0.004 RESID 52 (V): N 122.000 122.000 120.679 1.321 RESID 52 (V): HA 2.912 2.912 3.938 -1.026 RESID 52 (V): CA 64.426 64.426 62.820 1.606 RESID 52 (V): CB 30.788 30.788 32.169 -1.381 RESID 52 (V): H 7.661 7.661 8.379 -0.718 RESID 53 (E): N 124.531 124.531 123.337 1.194 RESID 53 (E): HA 4.665 4.665 4.058 0.607 RESID 53 (E): CA 56.131 56.131 58.471 -2.340 RESID 53 (E): CB 32.251 32.251 30.076 2.175 RESID 53 (E): H 7.702 7.702 8.713 -1.011 RESID 54 (V): N 111.511 111.511 112.517 -1.006 RESID 54 (V): HA 4.861 4.861 4.329 0.532 RESID 54 (V): CA 60.009 60.009 59.490 0.519 RESID 54 (V): CB 35.722 35.722 33.588 2.134 RESID 54 (V): H 7.045 7.045 7.360 -0.315 RESID 55 (D): N 114.847 114.847 121.222 -6.375 RESID 55 (D): CA 53.901 53.901 52.869 1.032 RESID 55 (D): CB 41.231 41.231 44.486 -3.255 RESID 55 (D): H 8.116 8.116 8.260 -0.144 RESID 56 (R): N 120.611 120.611 122.994 -2.383 RESID 56 (R): HA 5.526 5.526 4.505 1.021 RESID 56 (R): CA 55.803 55.803 55.573 0.230 RESID 56 (R): CB 32.567 32.567 31.220 1.347 RESID 56 (R): H 7.307 7.307 8.316 -1.009 RESID 57 (V): N 116.213 116.213 119.465 -3.252 RESID 57 (V): CA 59.549 59.549 58.909 0.640 RESID 57 (V): CB 35.775 35.775 35.115 0.659 RESID 57 (V): H 8.597 8.597 8.330 0.267 RESID 58 (K): N 121.254 121.254 120.115 1.139 RESID 58 (K): HA 5.452 5.452 4.491 0.961 RESID 58 (K): CA 55.229 55.229 54.772 0.457 RESID 58 (K): CB 36.265 36.265 33.644 2.621 RESID 58 (K): H 8.196 8.196 7.860 0.336 RESID 59 (V): N 122.110 122.110 119.730 2.380 RESID 59 (V): HA 4.666 4.666 5.298 -0.632 RESID 59 (V): CA 61.582 61.582 59.090 2.491 RESID 59 (V): CB 34.223 34.223 33.998 0.225 RESID 59 (V): H 9.271 9.271 7.883 1.388 RESID 60 (L): N 128.324 128.324 126.525 1.799 RESID 60 (L): HA 4.803 4.803 4.710 0.093 RESID 60 (L): CA 53.189 53.189 53.859 -0.670 RESID 60 (L): CB 44.412 44.412 44.004 0.408 RESID 60 (L): H 9.083 9.083 8.169 0.914 RESID 61 (R): N 124.518 124.518 123.634 0.884 RESID 61 (R): H 8.984 8.984 8.605 0.379 RESID 63 (I): HA 4.214 4.214 4.314 -0.100 RESID 63 (I): CA 60.904 60.904 61.176 -0.272 RESID 63 (I): CB 38.733 38.733 41.008 -2.275 RESID 64 (K): N 126.091 126.091 124.014 2.077 RESID 64 (K): HA 4.332 4.332 4.044 0.288 RESID 64 (K): CA 56.789 56.789 56.363 0.426 RESID 64 (K): CB 32.678 32.678 31.840 0.838 RESID 64 (K): H 8.536 8.536 8.706 -0.170 RESID 65 (G): N 111.050 111.050 106.788 4.262 RESID 65 (G): CA 45.511 45.511 44.395 1.116 RESID 65 (G): H 8.549 8.549 8.071 0.478 N HA C CA CB H RESID 3 (V): 3.393 -0.197 ----- 1.139 1.875 0.179 RESID 4 (T): 1.945 0.378 ----- 0.731 0.989 0.155 RESID 5 (V): 6.825 -0.553 ----- 2.855 -1.398 0.540 RESID 6 (E): 4.455 0.369 ----- -0.439 0.141 0.222 RESID 7 (V): 2.518 0.263 ----- 0.773 -2.605 0.040 RESID 8 (V): 3.267 -0.203 ----- 2.448 0.469 0.310 RESID 9 (G): -0.323 ----- ----- ----- ----- 0.763 RESID 11 (E): ----- 0.551 ----- ----- ----- ----- RESID 12 (T): 3.368 0.805 ----- 0.207 -0.037 0.525 RESID 13 (S): 1.842 0.118 ----- 0.381 1.403 0.463 RESID 14 (E): 1.443 -0.175 ----- 0.585 -2.370 0.267 RESID 15 (V): 1.761 0.020 ----- 0.558 -0.921 0.175 RESID 16 (A): -1.210 0.444 ----- -0.245 0.034 -0.317 RESID 17 (V): -0.766 -0.013 ----- 0.052 0.368 1.057 RESID 18 (D): 6.396 0.031 ----- -1.501 1.391 -0.124 RESID 19 (D): 1.076 0.094 ----- ----- ----- 0.244 RESID 20 (D): 0.464 0.163 ----- -1.069 -1.361 0.786 RESID 21 (G): -0.514 ----- ----- 0.182 ----- -0.096 RESID 22 (T): -3.186 0.494 ----- 0.261 3.890 1.015 RESID 23 (Y): -1.236 -0.060 ----- 3.852 0.856 -0.408 RESID 24 (A): 0.447 0.060 ----- 0.948 0.028 1.453 RESID 25 (D): -2.492 -0.035 ----- 1.132 -0.256 0.107 RESID 26 (L): -0.575 -0.153 ----- 0.217 0.063 0.298 RESID 27 (V): -2.292 -0.262 ----- 0.201 0.436 -0.090 RESID 28 (R): -2.260 0.422 ----- 0.691 -0.062 0.184 RESID 29 (A): 0.101 0.167 ----- 0.185 -0.664 -0.585 RESID 30 (V): -7.209 0.402 ----- -0.679 -0.995 -0.163 RESID 31 (D): -3.304 0.055 ----- 0.242 -0.362 -0.156 RESID 32 (L): -1.579 0.248 ----- -0.579 2.471 0.198 RESID 33 (S): -0.304 ----- ----- ----- ----- 0.726 RESID 34 (P): ----- -0.367 ----- ----- ----- ----- RESID 35 (H): -4.506 0.140 ----- 1.099 -0.999 0.076 RESID 36 (E): -1.659 0.527 ----- -1.056 2.650 -0.542 RESID 37 (V): -2.961 0.945 ----- -1.287 2.156 -0.394 RESID 38 (T): -1.592 -0.013 ----- 0.434 2.647 0.104 RESID 39 (V): 6.801 -0.183 ----- 1.944 -1.121 1.002 RESID 40 (L): -2.402 0.200 ----- -0.440 1.052 0.598 RESID 41 (V): 1.966 0.007 ----- 1.476 0.329 0.637 RESID 42 (D): 0.168 -0.204 ----- ----- ----- 0.352 RESID 44 (R): 1.896 0.344 ----- ----- ----- 0.429 RESID 47 (P): ----- ----- ----- 0.148 1.608 ----- RESID 48 (E): -1.018 -0.027 ----- 1.223 -1.143 0.744 RESID 49 (D): -4.320 0.014 ----- -0.383 -1.304 -0.098 RESID 50 (Q): -0.277 0.053 ----- ----- ----- 0.311 RESID 51 (S): ----- -0.231 ----- 0.914 0.046 -0.004 RESID 52 (V): 1.321 -1.026 ----- 1.606 -1.381 -0.718 RESID 53 (E): 1.194 0.607 ----- -2.340 2.175 -1.011 RESID 54 (V): -1.006 0.532 ----- 0.519 2.134 -0.315 RESID 55 (D): -6.375 ----- ----- 1.032 -3.255 -0.144 RESID 56 (R): -2.383 1.021 ----- 0.230 1.347 -1.009 RESID 57 (V): -3.252 ----- ----- 0.640 0.659 0.267 RESID 58 (K): 1.139 0.961 ----- 0.457 2.621 0.336 RESID 59 (V): 2.380 -0.632 ----- 2.491 0.225 1.388 RESID 60 (L): 1.799 0.093 ----- -0.670 0.408 0.914 RESID 61 (R): 0.884 ----- ----- ----- ----- 0.379 RESID 63 (I): ----- -0.100 ----- -0.272 -2.275 ----- RESID 64 (K): 2.077 0.288 ----- 0.426 0.838 -0.170 RESID 65 (G): 4.262 ----- ----- 1.116 ----- 0.478 DATA CS_STAT_INFO N RMS: 2.939 ppm Count: 54 Average Difference: -0.100 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 57 Average Difference: -0.155 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 50 Average Difference: -0.447 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 48 Average Difference: -0.259 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 55 Average Difference: -0.219 +/- 0.528 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.788 5.376 RESID 2 (N): HA 5.513 5.513 4.827 0.686 RESID 2 (N): CA 52.999 52.999 53.078 -0.079 RESID 2 (N): CB 39.634 39.634 39.282 0.352 RESID 2 (N): H 8.971 8.971 8.333 0.638 RESID 3 (V): N 124.563 124.563 122.766 1.797 RESID 3 (V): HA 4.355 4.355 4.332 0.023 RESID 3 (V): CA 61.075 61.075 59.615 1.460 RESID 3 (V): CB 35.355 35.355 35.432 -0.077 RESID 3 (V): H 9.224 9.224 9.088 0.136 RESID 4 (T): N 124.879 124.879 122.913 1.966 RESID 4 (T): HA 4.614 4.614 4.248 0.366 RESID 4 (T): CA 64.242 64.242 62.603 1.639 RESID 4 (T): CB 69.615 69.615 67.865 1.750 RESID 4 (T): H 8.689 8.689 8.586 0.103 RESID 5 (V): N 129.059 129.059 121.712 7.347 RESID 5 (V): HA 4.272 4.272 4.862 -0.590 RESID 5 (V): CA 61.607 61.607 58.675 2.932 RESID 5 (V): CB 32.524 32.524 34.035 -1.511 RESID 5 (V): H 9.445 9.445 8.049 1.396 RESID 6 (E): N 129.140 129.140 125.767 3.373 RESID 6 (E): HA 4.757 4.757 4.462 0.295 RESID 6 (E): CA 54.970 54.970 55.456 -0.486 RESID 6 (E): CB 30.817 30.817 30.218 0.599 RESID 6 (E): H 8.490 8.490 8.403 0.087 RESID 7 (V): N 129.123 129.123 126.507 2.616 RESID 7 (V): HA 4.583 4.583 4.301 0.282 RESID 7 (V): CA 62.528 62.528 61.469 1.059 RESID 7 (V): CB 30.183 30.183 32.539 -2.357 RESID 7 (V): H 8.340 8.340 8.348 -0.008 RESID 8 (V): N 129.891 129.891 126.360 3.531 RESID 8 (V): HA 3.670 3.670 3.915 -0.245 RESID 8 (V): CA 66.458 66.458 63.999 2.459 RESID 8 (V): CB 31.234 31.234 31.020 0.214 RESID 8 (V): H 8.609 8.609 8.040 0.569 RESID 9 (G): N 116.667 116.667 117.578 -0.911 RESID 9 (G): H 9.128 9.128 8.932 0.196 RESID 11 (E): HA 4.622 4.622 4.153 0.469 RESID 12 (T): N 120.374 120.374 115.955 4.419 RESID 12 (T): HA 5.353 5.353 4.509 0.844 RESID 12 (T): CA 62.307 62.307 62.248 0.059 RESID 12 (T): CB 70.669 70.669 69.474 1.195 RESID 12 (T): H 8.876 8.876 8.319 0.557 RESID 13 (S): N 122.186 122.186 122.076 0.110 RESID 13 (S): HA 4.887 4.887 4.815 0.072 RESID 13 (S): CA 57.740 57.740 56.787 0.953 RESID 13 (S): CB 66.716 66.716 66.042 0.674 RESID 13 (S): H 8.850 8.850 8.191 0.659 RESID 14 (E): N 122.958 122.958 121.967 0.991 RESID 14 (E): HA 5.042 5.042 5.052 -0.010 RESID 14 (E): CA 55.686 55.686 55.554 0.132 RESID 14 (E): CB 30.487 30.487 31.339 -0.852 RESID 14 (E): H 8.639 8.639 8.482 0.157 RESID 15 (V): N 123.906 123.906 117.891 6.015 RESID 15 (V): HA 4.472 4.472 4.498 -0.026 RESID 15 (V): CA 60.589 60.589 59.217 1.372 RESID 15 (V): CB 35.210 35.210 35.168 0.042 RESID 15 (V): H 9.120 9.120 8.882 0.238 RESID 16 (A): N 126.922 126.922 126.891 0.031 RESID 16 (A): HA 5.251 5.251 5.139 0.112 RESID 16 (A): CA 51.060 51.060 51.062 -0.001 RESID 16 (A): CB 19.434 19.434 19.366 0.068 RESID 16 (A): H 8.322 8.322 8.284 0.038 RESID 17 (V): N 118.038 118.038 118.315 -0.277 RESID 17 (V): HA 4.545 4.545 4.532 0.013 RESID 17 (V): CA 59.556 59.556 59.356 0.200 RESID 17 (V): CB 35.224 35.224 34.906 0.318 RESID 17 (V): H 8.551 8.551 7.370 1.181 RESID 18 (D): N 123.842 123.842 121.157 2.685 RESID 18 (D): HA 4.610 4.610 4.446 0.164 RESID 18 (D): CA 54.590 54.590 56.164 -1.574 RESID 18 (D): CB 41.800 41.800 40.123 1.677 RESID 18 (D): H 8.572 8.572 8.729 -0.157 RESID 19 (D): N 120.245 120.245 118.804 1.441 RESID 19 (D): HA 4.408 4.408 4.284 0.124 RESID 19 (D): H 8.672 8.672 8.313 0.359 RESID 20 (D): N 116.964 116.964 118.160 -1.196 RESID 20 (D): HA 4.760 4.760 4.472 0.288 RESID 20 (D): CA 53.544 53.544 55.857 -2.313 RESID 20 (D): CB 39.934 39.934 41.449 -1.515 RESID 20 (D): H 8.303 8.303 7.634 0.669 RESID 21 (G): N 109.011 109.011 108.328 0.683 RESID 21 (G): CA 45.504 45.504 45.204 0.300 RESID 21 (G): H 8.075 8.075 8.468 -0.393 RESID 22 (T): N 112.343 112.343 112.249 0.094 RESID 22 (T): HA 5.032 5.032 4.657 0.375 RESID 22 (T): CA 60.276 60.276 59.950 0.326 RESID 22 (T): CB 73.687 73.687 71.061 2.626 RESID 22 (T): H 9.061 9.061 8.098 0.963 RESID 23 (Y): N 118.473 118.473 121.377 -2.904 RESID 23 (Y): HA 4.038 4.038 4.093 -0.055 RESID 23 (Y): CA 64.560 64.560 62.506 2.054 RESID 23 (Y): CB 37.257 37.257 37.463 -0.206 RESID 23 (Y): H 7.916 7.916 8.777 -0.861 RESID 24 (A): N 121.801 121.801 120.748 1.053 RESID 24 (A): HA 3.945 3.945 4.039 -0.094 RESID 24 (A): CA 55.858 55.858 55.126 0.732 RESID 24 (A): CB 17.968 17.968 17.611 0.357 RESID 24 (A): H 9.102 9.102 8.645 0.457 RESID 25 (D): N 116.991 116.991 119.663 -2.672 RESID 25 (D): HA 4.362 4.362 4.415 -0.053 RESID 25 (D): CA 58.006 58.006 56.914 1.092 RESID 25 (D): CB 40.541 40.541 40.315 0.227 RESID 25 (D): H 7.607 7.607 7.709 -0.102 RESID 26 (L): N 120.211 120.211 121.161 -0.950 RESID 26 (L): HA 3.921 3.921 4.058 -0.137 RESID 26 (L): CA 58.069 58.069 57.775 0.294 RESID 26 (L): CB 41.547 41.547 42.072 -0.524 RESID 26 (L): H 7.668 7.668 7.326 0.342 RESID 27 (V): N 116.006 116.006 117.831 -1.825 RESID 27 (V): HA 3.400 3.400 3.758 -0.358 RESID 27 (V): CA 66.477 66.477 65.528 0.949 RESID 27 (V): CB 31.539 31.539 31.466 0.073 RESID 27 (V): H 7.520 7.520 7.946 -0.426 RESID 28 (R): N 117.996 117.996 120.652 -2.656 RESID 28 (R): HA 4.461 4.461 4.078 0.383 RESID 28 (R): CA 59.874 59.874 59.191 0.683 RESID 28 (R): CB 30.034 30.034 30.278 -0.244 RESID 28 (R): H 8.112 8.112 8.321 -0.209 RESID 29 (A): N 122.020 122.020 120.875 1.145 RESID 29 (A): HA 4.326 4.326 4.138 0.189 RESID 29 (A): CA 54.705 54.705 54.438 0.268 RESID 29 (A): CB 18.131 18.131 18.805 -0.674 RESID 29 (A): H 7.834 7.834 8.159 -0.325 RESID 30 (V): N 110.431 110.431 116.479 -6.048 RESID 30 (V): HA 4.594 4.594 4.064 0.530 RESID 30 (V): CA 60.736 60.736 62.251 -1.515 RESID 30 (V): CB 29.817 29.817 31.712 -1.895 RESID 30 (V): H 7.280 7.280 7.246 0.034 RESID 31 (D): N 115.229 115.229 118.819 -3.590 RESID 31 (D): HA 4.341 4.341 4.338 0.003 RESID 31 (D): CA 55.976 55.976 55.420 0.555 RESID 31 (D): CB 38.855 38.855 39.664 -0.809 RESID 31 (D): H 7.900 7.900 8.049 -0.149 RESID 32 (L): N 117.843 117.843 120.211 -2.368 RESID 32 (L): HA 4.754 4.754 4.501 0.253 RESID 32 (L): CA 53.230 53.230 54.060 -0.830 RESID 32 (L): CB 45.435 45.435 42.199 3.236 RESID 32 (L): H 7.600 7.600 7.545 0.055 RESID 33 (S): N 115.585 115.585 116.024 -0.439 RESID 33 (S): H 8.563 8.563 7.808 0.755 RESID 34 (P): HA 4.111 4.111 4.337 -0.226 RESID 35 (H): N 111.495 111.495 116.781 -5.286 RESID 35 (H): HA 4.738 4.738 4.536 0.202 RESID 35 (H): CA 57.336 57.336 57.129 0.207 RESID 35 (H): CB 29.368 29.368 30.188 -0.820 RESID 35 (H): H 7.914 7.914 7.962 -0.048 RESID 36 (E): N 117.450 117.450 118.380 -0.930 RESID 36 (E): HA 4.543 4.543 4.060 0.483 RESID 36 (E): CA 55.664 55.664 56.961 -1.297 RESID 36 (E): CB 30.997 30.997 28.833 2.164 RESID 36 (E): H 7.849 7.849 8.289 -0.440 RESID 37 (V): N 111.225 111.225 115.759 -4.534 RESID 37 (V): HA 5.400 5.400 4.537 0.863 RESID 37 (V): CA 58.791 58.791 60.236 -1.445 RESID 37 (V): CB 35.934 35.934 33.306 2.628 RESID 37 (V): H 7.300 7.300 7.782 -0.482 RESID 38 (T): N 116.433 116.433 120.093 -3.660 RESID 38 (T): HA 4.487 4.487 4.573 -0.086 RESID 38 (T): CA 62.232 62.232 61.564 0.668 RESID 38 (T): CB 72.007 72.007 69.529 2.478 RESID 38 (T): H 8.798 8.798 8.654 0.144 RESID 39 (V): N 128.311 128.311 122.293 6.018 RESID 39 (V): HA 4.434 4.434 4.262 0.172 RESID 39 (V): CA 62.264 62.264 61.635 0.629 RESID 39 (V): CB 31.356 31.356 32.290 -0.934 RESID 39 (V): H 9.239 9.239 8.332 0.907 RESID 40 (L): N 125.021 125.021 127.924 -2.903 RESID 40 (L): HA 4.868 4.868 4.684 0.184 RESID 40 (L): CA 53.485 53.485 53.996 -0.511 RESID 40 (L): CB 45.310 45.310 45.048 0.262 RESID 40 (L): H 9.279 9.279 8.368 0.911 RESID 41 (V): N 123.055 123.055 121.200 1.855 RESID 41 (V): HA 4.236 4.236 4.261 -0.025 RESID 41 (V): CA 62.256 62.256 60.091 2.165 RESID 41 (V): CB 34.130 34.130 32.653 1.477 RESID 41 (V): H 8.815 8.815 8.278 0.537 RESID 42 (D): N 129.451 129.451 130.092 -0.641 RESID 42 (D): HA 4.293 4.293 4.475 -0.182 RESID 42 (D): H 9.288 9.288 8.821 0.467 RESID 44 (R): N 121.162 121.162 120.572 0.590 RESID 44 (R): HA 4.981 4.981 4.751 0.230 RESID 44 (R): H 7.889 7.889 7.370 0.518 RESID 47 (P): CA 62.738 62.738 63.357 -0.619 RESID 47 (P): CB 32.266 32.266 30.130 2.136 RESID 48 (E): N 120.263 120.263 122.451 -2.188 RESID 48 (E): HA 4.142 4.142 4.040 0.102 RESID 48 (E): CA 59.506 59.506 59.136 0.370 RESID 48 (E): CB 28.180 28.180 29.074 -0.894 RESID 48 (E): H 8.871 8.871 8.511 0.360 RESID 49 (D): N 114.551 114.551 117.726 -3.175 RESID 49 (D): HA 4.829 4.829 4.657 0.172 RESID 49 (D): CA 53.517 53.517 53.870 -0.353 RESID 49 (D): CB 40.100 40.100 40.979 -0.879 RESID 49 (D): H 8.283 8.283 8.099 0.184 RESID 50 (Q): N 119.954 119.954 118.094 1.860 RESID 50 (Q): HA 4.431 4.431 4.007 0.424 RESID 50 (Q): H 7.585 7.585 7.593 -0.008 RESID 51 (S): HA 4.223 4.223 4.673 -0.450 RESID 51 (S): CA 59.388 59.388 58.202 1.186 RESID 51 (S): CB 63.959 63.959 64.246 -0.287 RESID 51 (S): H 8.312 8.312 8.455 -0.143 RESID 52 (V): N 122.000 122.000 119.872 2.128 RESID 52 (V): HA 2.912 2.912 4.125 -1.213 RESID 52 (V): CA 64.426 64.426 62.173 2.253 RESID 52 (V): CB 30.788 30.788 32.401 -1.613 RESID 52 (V): H 7.661 7.661 8.180 -0.519 RESID 53 (E): N 124.531 124.531 119.353 5.178 RESID 53 (E): HA 4.665 4.665 4.010 0.655 RESID 53 (E): CA 56.131 56.131 58.234 -2.103 RESID 53 (E): CB 32.251 32.251 29.461 2.790 RESID 53 (E): H 7.702 7.702 8.724 -1.022 RESID 54 (V): N 111.511 111.511 112.879 -1.368 RESID 54 (V): HA 4.861 4.861 4.401 0.460 RESID 54 (V): CA 60.009 60.009 60.501 -0.492 RESID 54 (V): CB 35.722 35.722 33.733 1.988 RESID 54 (V): H 7.045 7.045 7.462 -0.417 RESID 55 (D): N 114.847 114.847 119.580 -4.733 RESID 55 (D): CA 53.901 53.901 52.623 1.278 RESID 55 (D): CB 41.231 41.231 44.090 -2.859 RESID 55 (D): H 8.116 8.116 8.229 -0.113 RESID 56 (R): N 120.611 120.611 123.936 -3.325 RESID 56 (R): HA 5.526 5.526 4.564 0.962 RESID 56 (R): CA 55.803 55.803 55.790 0.013 RESID 56 (R): CB 32.567 32.567 30.788 1.780 RESID 56 (R): H 7.307 7.307 8.372 -1.065 RESID 57 (V): N 116.213 116.213 119.116 -2.903 RESID 57 (V): CA 59.549 59.549 59.228 0.321 RESID 57 (V): CB 35.775 35.775 35.618 0.157 RESID 57 (V): H 8.597 8.597 8.302 0.295 RESID 58 (K): N 121.254 121.254 119.006 2.248 RESID 58 (K): HA 5.452 5.452 4.719 0.733 RESID 58 (K): CA 55.229 55.229 54.592 0.637 RESID 58 (K): CB 36.265 36.265 34.021 2.244 RESID 58 (K): H 8.196 8.196 7.852 0.344 RESID 59 (V): N 122.110 122.110 117.886 4.224 RESID 59 (V): HA 4.666 4.666 5.225 -0.559 RESID 59 (V): CA 61.582 61.582 59.961 1.621 RESID 59 (V): CB 34.223 34.223 33.905 0.318 RESID 59 (V): H 9.271 9.271 7.898 1.373 RESID 60 (L): N 128.324 128.324 126.577 1.747 RESID 60 (L): HA 4.803 4.803 4.695 0.108 RESID 60 (L): CA 53.189 53.189 54.196 -1.007 RESID 60 (L): CB 44.412 44.412 43.348 1.064 RESID 60 (L): H 9.083 9.083 8.097 0.986 RESID 61 (R): N 124.518 124.518 124.537 -0.019 RESID 61 (R): H 8.984 8.984 8.885 0.099 RESID 63 (I): HA 4.214 4.214 4.385 -0.171 RESID 63 (I): CA 60.904 60.904 60.522 0.383 RESID 63 (I): CB 38.733 38.733 39.713 -0.980 RESID 64 (K): N 126.091 126.091 123.753 2.338 RESID 64 (K): HA 4.332 4.332 4.096 0.236 RESID 64 (K): CA 56.789 56.789 56.594 0.195 RESID 64 (K): CB 32.678 32.678 31.288 1.390 RESID 64 (K): H 8.536 8.536 8.562 -0.026 RESID 65 (G): N 111.050 111.050 107.175 3.875 RESID 65 (G): CA 45.511 45.511 44.832 0.679 RESID 65 (G): H 8.549 8.549 8.077 0.472 N HA C CA CB H RESID 3 (V): 1.797 0.023 ----- 1.460 -0.077 0.136 RESID 4 (T): 1.966 0.366 ----- 1.639 1.750 0.103 RESID 5 (V): 7.347 -0.590 ----- 2.932 -1.511 1.396 RESID 6 (E): 3.373 0.295 ----- -0.486 0.599 0.087 RESID 7 (V): 2.616 0.282 ----- 1.059 -2.357 -0.008 RESID 8 (V): 3.531 -0.245 ----- 2.459 0.214 0.569 RESID 9 (G): -0.911 ----- ----- ----- ----- 0.196 RESID 11 (E): ----- 0.469 ----- ----- ----- ----- RESID 12 (T): 4.419 0.844 ----- 0.059 1.195 0.557 RESID 13 (S): 0.110 0.072 ----- 0.953 0.674 0.659 RESID 14 (E): 0.991 -0.010 ----- 0.132 -0.852 0.157 RESID 15 (V): 6.015 -0.026 ----- 1.372 0.042 0.238 RESID 16 (A): 0.031 0.112 ----- -0.001 0.068 0.038 RESID 17 (V): -0.277 0.013 ----- 0.200 0.318 1.181 RESID 18 (D): 2.685 0.164 ----- -1.574 1.677 -0.157 RESID 19 (D): 1.441 0.124 ----- ----- ----- 0.359 RESID 20 (D): -1.196 0.288 ----- -2.313 -1.515 0.669 RESID 21 (G): 0.683 ----- ----- 0.300 ----- -0.393 RESID 22 (T): 0.094 0.375 ----- 0.326 2.626 0.963 RESID 23 (Y): -2.904 -0.055 ----- 2.054 -0.206 -0.861 RESID 24 (A): 1.053 -0.094 ----- 0.732 0.357 0.457 RESID 25 (D): -2.672 -0.053 ----- 1.092 0.227 -0.102 RESID 26 (L): -0.950 -0.137 ----- 0.294 -0.524 0.342 RESID 27 (V): -1.825 -0.358 ----- 0.949 0.073 -0.426 RESID 28 (R): -2.656 0.383 ----- 0.683 -0.244 -0.209 RESID 29 (A): 1.145 0.189 ----- 0.268 -0.674 -0.325 RESID 30 (V): -6.048 0.530 ----- -1.515 -1.895 0.034 RESID 31 (D): -3.590 0.003 ----- 0.555 -0.809 -0.149 RESID 32 (L): -2.368 0.253 ----- -0.830 3.236 0.055 RESID 33 (S): -0.439 ----- ----- ----- ----- 0.755 RESID 34 (P): ----- -0.226 ----- ----- ----- ----- RESID 35 (H): -5.286 0.202 ----- 0.207 -0.820 -0.048 RESID 36 (E): -0.930 0.483 ----- -1.297 2.164 -0.440 RESID 37 (V): -4.534 0.863 ----- -1.445 2.628 -0.482 RESID 38 (T): -3.660 -0.086 ----- 0.668 2.478 0.144 RESID 39 (V): 6.018 0.172 ----- 0.629 -0.934 0.907 RESID 40 (L): -2.903 0.184 ----- -0.511 0.262 0.911 RESID 41 (V): 1.855 -0.025 ----- 2.165 1.477 0.537 RESID 42 (D): -0.641 -0.182 ----- ----- ----- 0.467 RESID 44 (R): 0.590 0.230 ----- ----- ----- 0.518 RESID 47 (P): ----- ----- ----- -0.619 2.136 ----- RESID 48 (E): -2.188 0.102 ----- 0.370 -0.894 0.360 RESID 49 (D): -3.175 0.172 ----- -0.353 -0.879 0.184 RESID 50 (Q): 1.860 0.424 ----- ----- ----- -0.008 RESID 51 (S): ----- -0.450 ----- 1.186 -0.287 -0.143 RESID 52 (V): 2.128 -1.213 ----- 2.253 -1.613 -0.519 RESID 53 (E): 5.178 0.655 ----- -2.103 2.790 -1.022 RESID 54 (V): -1.368 0.460 ----- -0.492 1.988 -0.417 RESID 55 (D): -4.733 ----- ----- 1.278 -2.859 -0.113 RESID 56 (R): -3.325 0.962 ----- 0.013 1.780 -1.065 RESID 57 (V): -2.903 ----- ----- 0.321 0.157 0.295 RESID 58 (K): 2.248 0.733 ----- 0.637 2.244 0.344 RESID 59 (V): 4.224 -0.559 ----- 1.621 0.318 1.373 RESID 60 (L): 1.747 0.108 ----- -1.007 1.064 0.986 RESID 61 (R): -0.019 ----- ----- ----- ----- 0.099 RESID 63 (I): ----- -0.171 ----- 0.383 -0.980 ----- RESID 64 (K): 2.338 0.236 ----- 0.195 1.390 -0.026 RESID 65 (G): 3.875 ----- ----- 0.679 ----- 0.472 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 54 Average Difference: -0.282 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 57 Average Difference: -0.141 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 50 Average Difference: -0.350 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 48 Average Difference: -0.341 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 55 Average Difference: -0.187 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.436 5.728 RESID 2 (N): HA 5.513 5.513 4.820 0.693 RESID 2 (N): CA 52.999 52.999 52.974 0.025 RESID 2 (N): CB 39.634 39.634 39.383 0.251 RESID 2 (N): H 8.971 8.971 7.903 1.068 RESID 3 (V): N 124.563 124.563 117.650 6.913 RESID 3 (V): HA 4.355 4.355 4.539 -0.184 RESID 3 (V): CA 61.075 61.075 60.428 0.646 RESID 3 (V): CB 35.355 35.355 33.586 1.769 RESID 3 (V): H 9.224 9.224 9.120 0.104 RESID 4 (T): N 124.879 124.879 121.697 3.182 RESID 4 (T): HA 4.614 4.614 4.249 0.365 RESID 4 (T): CA 64.242 64.242 63.408 0.834 RESID 4 (T): CB 69.615 69.615 67.822 1.793 RESID 4 (T): H 8.689 8.689 8.574 0.115 RESID 5 (V): N 129.059 129.059 120.878 8.181 RESID 5 (V): HA 4.272 4.272 4.885 -0.613 RESID 5 (V): CA 61.607 61.607 59.329 2.278 RESID 5 (V): CB 32.524 32.524 34.490 -1.966 RESID 5 (V): H 9.445 9.445 7.902 1.543 RESID 6 (E): N 129.140 129.140 125.331 3.809 RESID 6 (E): HA 4.757 4.757 4.463 0.294 RESID 6 (E): CA 54.970 54.970 55.448 -0.478 RESID 6 (E): CB 30.817 30.817 30.570 0.247 RESID 6 (E): H 8.490 8.490 8.696 -0.206 RESID 7 (V): N 129.123 129.123 127.566 1.557 RESID 7 (V): HA 4.583 4.583 4.234 0.349 RESID 7 (V): CA 62.528 62.528 62.555 -0.027 RESID 7 (V): CB 30.183 30.183 32.495 -2.312 RESID 7 (V): H 8.340 8.340 8.207 0.133 RESID 8 (V): N 129.891 129.891 126.598 3.293 RESID 8 (V): HA 3.670 3.670 3.950 -0.280 RESID 8 (V): CA 66.458 66.458 63.452 3.006 RESID 8 (V): CB 31.234 31.234 30.204 1.030 RESID 8 (V): H 8.609 8.609 8.201 0.408 RESID 9 (G): N 116.667 116.667 117.934 -1.267 RESID 9 (G): H 9.128 9.128 8.866 0.262 RESID 11 (E): HA 4.622 4.622 4.160 0.462 RESID 12 (T): N 120.374 120.374 113.956 6.418 RESID 12 (T): HA 5.353 5.353 4.442 0.911 RESID 12 (T): CA 62.307 62.307 61.997 0.310 RESID 12 (T): CB 70.669 70.669 69.717 0.952 RESID 12 (T): H 8.876 8.876 8.325 0.551 RESID 13 (S): N 122.186 122.186 122.061 0.125 RESID 13 (S): HA 4.887 4.887 4.854 0.033 RESID 13 (S): CA 57.740 57.740 57.698 0.042 RESID 13 (S): CB 66.716 66.716 66.262 0.454 RESID 13 (S): H 8.850 8.850 8.410 0.440 RESID 14 (E): N 122.958 122.958 121.927 1.031 RESID 14 (E): HA 5.042 5.042 4.684 0.358 RESID 14 (E): CA 55.686 55.686 55.418 0.268 RESID 14 (E): CB 30.487 30.487 30.840 -0.353 RESID 14 (E): H 8.639 8.639 8.612 0.027 RESID 15 (V): N 123.906 123.906 121.741 2.165 RESID 15 (V): HA 4.472 4.472 4.147 0.325 RESID 15 (V): CA 60.589 60.589 59.017 1.572 RESID 15 (V): CB 35.210 35.210 35.850 -0.640 RESID 15 (V): H 9.120 9.120 8.663 0.457 RESID 16 (A): N 126.922 126.922 130.661 -3.739 RESID 16 (A): HA 5.251 5.251 4.451 0.800 RESID 16 (A): CA 51.060 51.060 51.339 -0.279 RESID 16 (A): CB 19.434 19.434 19.448 -0.014 RESID 16 (A): H 8.322 8.322 8.697 -0.375 RESID 17 (V): N 118.038 118.038 119.626 -1.588 RESID 17 (V): HA 4.545 4.545 4.436 0.109 RESID 17 (V): CA 59.556 59.556 59.767 -0.212 RESID 17 (V): CB 35.224 35.224 35.115 0.109 RESID 17 (V): H 8.551 8.551 8.027 0.524 RESID 18 (D): N 123.842 123.842 121.311 2.531 RESID 18 (D): HA 4.610 4.610 4.880 -0.270 RESID 18 (D): CA 54.590 54.590 57.212 -2.622 RESID 18 (D): CB 41.800 41.800 40.886 0.914 RESID 18 (D): H 8.572 8.572 8.802 -0.230 RESID 19 (D): N 120.245 120.245 117.837 2.408 RESID 19 (D): HA 4.408 4.408 4.394 0.014 RESID 19 (D): H 8.672 8.672 8.331 0.341 RESID 20 (D): N 116.964 116.964 116.924 0.040 RESID 20 (D): HA 4.760 4.760 4.502 0.258 RESID 20 (D): CA 53.544 53.544 55.955 -2.411 RESID 20 (D): CB 39.934 39.934 41.112 -1.178 RESID 20 (D): H 8.303 8.303 7.626 0.677 RESID 21 (G): N 109.011 109.011 107.407 1.604 RESID 21 (G): CA 45.504 45.504 45.400 0.104 RESID 21 (G): H 8.075 8.075 8.053 0.022 RESID 22 (T): N 112.343 112.343 111.138 1.205 RESID 22 (T): HA 5.032 5.032 4.581 0.451 RESID 22 (T): CA 60.276 60.276 59.538 0.738 RESID 22 (T): CB 73.687 73.687 70.958 2.729 RESID 22 (T): H 9.061 9.061 7.417 1.644 RESID 23 (Y): N 118.473 118.473 120.401 -1.928 RESID 23 (Y): HA 4.038 4.038 4.121 -0.083 RESID 23 (Y): CA 64.560 64.560 62.081 2.479 RESID 23 (Y): CB 37.257 37.257 38.228 -0.971 RESID 23 (Y): H 7.916 7.916 8.790 -0.874 RESID 24 (A): N 121.801 121.801 121.051 0.750 RESID 24 (A): HA 3.945 3.945 3.919 0.026 RESID 24 (A): CA 55.858 55.858 54.643 1.215 RESID 24 (A): CB 17.968 17.968 18.166 -0.199 RESID 24 (A): H 9.102 9.102 8.215 0.887 RESID 25 (D): N 116.991 116.991 118.871 -1.880 RESID 25 (D): HA 4.362 4.362 4.396 -0.034 RESID 25 (D): CA 58.006 58.006 56.926 1.080 RESID 25 (D): CB 40.541 40.541 40.608 -0.067 RESID 25 (D): H 7.607 7.607 7.785 -0.177 RESID 26 (L): N 120.211 120.211 120.590 -0.379 RESID 26 (L): HA 3.921 3.921 3.957 -0.036 RESID 26 (L): CA 58.069 58.069 57.859 0.209 RESID 26 (L): CB 41.547 41.547 42.090 -0.543 RESID 26 (L): H 7.668 7.668 7.423 0.245 RESID 27 (V): N 116.006 116.006 117.600 -1.594 RESID 27 (V): HA 3.400 3.400 3.697 -0.297 RESID 27 (V): CA 66.477 66.477 66.204 0.273 RESID 27 (V): CB 31.539 31.539 31.191 0.348 RESID 27 (V): H 7.520 7.520 7.342 0.178 RESID 28 (R): N 117.996 117.996 120.445 -2.449 RESID 28 (R): HA 4.461 4.461 4.060 0.401 RESID 28 (R): CA 59.874 59.874 59.166 0.708 RESID 28 (R): CB 30.034 30.034 30.201 -0.167 RESID 28 (R): H 8.112 8.112 8.689 -0.577 RESID 29 (A): N 122.020 122.020 121.708 0.312 RESID 29 (A): HA 4.326 4.326 4.149 0.177 RESID 29 (A): CA 54.705 54.705 54.589 0.116 RESID 29 (A): CB 18.131 18.131 18.750 -0.619 RESID 29 (A): H 7.834 7.834 8.380 -0.546 RESID 30 (V): N 110.431 110.431 117.881 -7.450 RESID 30 (V): HA 4.594 4.594 4.134 0.460 RESID 30 (V): CA 60.736 60.736 62.032 -1.296 RESID 30 (V): CB 29.817 29.817 31.163 -1.346 RESID 30 (V): H 7.280 7.280 7.410 -0.130 RESID 31 (D): N 115.229 115.229 118.292 -3.063 RESID 31 (D): HA 4.341 4.341 4.309 0.032 RESID 31 (D): CA 55.976 55.976 55.692 0.284 RESID 31 (D): CB 38.855 38.855 39.020 -0.165 RESID 31 (D): H 7.900 7.900 8.104 -0.204 RESID 32 (L): N 117.843 117.843 118.668 -0.825 RESID 32 (L): HA 4.754 4.754 4.461 0.293 RESID 32 (L): CA 53.230 53.230 54.563 -1.333 RESID 32 (L): CB 45.435 45.435 43.148 2.287 RESID 32 (L): H 7.600 7.600 7.521 0.079 RESID 33 (S): N 115.585 115.585 117.114 -1.529 RESID 33 (S): H 8.563 8.563 8.019 0.544 RESID 34 (P): HA 4.111 4.111 4.570 -0.459 RESID 35 (H): N 111.495 111.495 116.067 -4.572 RESID 35 (H): HA 4.738 4.738 4.635 0.103 RESID 35 (H): CA 57.336 57.336 56.417 0.919 RESID 35 (H): CB 29.368 29.368 30.257 -0.889 RESID 35 (H): H 7.914 7.914 8.329 -0.415 RESID 36 (E): N 117.450 117.450 119.475 -2.025 RESID 36 (E): HA 4.543 4.543 4.060 0.483 RESID 36 (E): CA 55.664 55.664 56.981 -1.317 RESID 36 (E): CB 30.997 30.997 28.216 2.781 RESID 36 (E): H 7.849 7.849 8.439 -0.590 RESID 37 (V): N 111.225 111.225 113.943 -2.718 RESID 37 (V): HA 5.400 5.400 4.541 0.859 RESID 37 (V): CA 58.791 58.791 60.017 -1.226 RESID 37 (V): CB 35.934 35.934 34.139 1.794 RESID 37 (V): H 7.300 7.300 7.611 -0.311 RESID 38 (T): N 116.433 116.433 121.801 -5.368 RESID 38 (T): HA 4.487 4.487 4.491 -0.004 RESID 38 (T): CA 62.232 62.232 62.420 -0.188 RESID 38 (T): CB 72.007 72.007 69.127 2.880 RESID 38 (T): H 8.798 8.798 8.706 0.092 RESID 39 (V): N 128.311 128.311 124.626 3.685 RESID 39 (V): HA 4.434 4.434 4.585 -0.151 RESID 39 (V): CA 62.264 62.264 60.361 1.903 RESID 39 (V): CB 31.356 31.356 32.283 -0.927 RESID 39 (V): H 9.239 9.239 8.500 0.739 RESID 40 (L): N 125.021 125.021 128.825 -3.804 RESID 40 (L): HA 4.868 4.868 4.743 0.125 RESID 40 (L): CA 53.485 53.485 54.234 -0.749 RESID 40 (L): CB 45.310 45.310 45.536 -0.226 RESID 40 (L): H 9.279 9.279 8.537 0.742 RESID 41 (V): N 123.055 123.055 123.853 -0.798 RESID 41 (V): HA 4.236 4.236 4.199 0.037 RESID 41 (V): CA 62.256 62.256 61.296 0.960 RESID 41 (V): CB 34.130 34.130 33.080 1.050 RESID 41 (V): H 8.815 8.815 8.467 0.348 RESID 42 (D): N 129.451 129.451 129.575 -0.124 RESID 42 (D): HA 4.293 4.293 4.494 -0.201 RESID 42 (D): H 9.288 9.288 8.781 0.507 RESID 44 (R): N 121.162 121.162 122.133 -0.971 RESID 44 (R): HA 4.981 4.981 4.624 0.357 RESID 44 (R): H 7.889 7.889 7.696 0.193 RESID 47 (P): CA 62.738 62.738 63.509 -0.771 RESID 47 (P): CB 32.266 32.266 30.982 1.284 RESID 48 (E): N 120.263 120.263 123.123 -2.860 RESID 48 (E): HA 4.142 4.142 4.002 0.140 RESID 48 (E): CA 59.506 59.506 58.601 0.905 RESID 48 (E): CB 28.180 28.180 29.111 -0.931 RESID 48 (E): H 8.871 8.871 8.314 0.557 RESID 49 (D): N 114.551 114.551 118.301 -3.750 RESID 49 (D): HA 4.829 4.829 4.608 0.221 RESID 49 (D): CA 53.517 53.517 54.391 -0.874 RESID 49 (D): CB 40.100 40.100 40.768 -0.668 RESID 49 (D): H 8.283 8.283 8.277 0.006 RESID 50 (Q): N 119.954 119.954 115.418 4.536 RESID 50 (Q): HA 4.431 4.431 4.010 0.421 RESID 50 (Q): H 7.585 7.585 7.446 0.139 RESID 51 (S): HA 4.223 4.223 4.540 -0.317 RESID 51 (S): CA 59.388 59.388 57.469 1.919 RESID 51 (S): CB 63.959 63.959 63.996 -0.037 RESID 51 (S): H 8.312 8.312 8.127 0.185 RESID 52 (V): N 122.000 122.000 123.287 -1.287 RESID 52 (V): HA 2.912 2.912 4.074 -1.162 RESID 52 (V): CA 64.426 64.426 62.145 2.281 RESID 52 (V): CB 30.788 30.788 30.162 0.626 RESID 52 (V): H 7.661 7.661 8.631 -0.970 RESID 53 (E): N 124.531 124.531 116.717 7.814 RESID 53 (E): HA 4.665 4.665 3.899 0.766 RESID 53 (E): CA 56.131 56.131 57.456 -1.325 RESID 53 (E): CB 32.251 32.251 28.127 4.124 RESID 53 (E): H 7.702 7.702 8.267 -0.565 RESID 54 (V): N 111.511 111.511 110.155 1.356 RESID 54 (V): HA 4.861 4.861 4.367 0.494 RESID 54 (V): CA 60.009 60.009 59.839 0.170 RESID 54 (V): CB 35.722 35.722 34.219 1.503 RESID 54 (V): H 7.045 7.045 7.404 -0.359 RESID 55 (D): N 114.847 114.847 120.411 -5.564 RESID 55 (D): CA 53.901 53.901 53.441 0.461 RESID 55 (D): CB 41.231 41.231 44.706 -3.475 RESID 55 (D): H 8.116 8.116 8.430 -0.314 RESID 56 (R): N 120.611 120.611 122.009 -1.398 RESID 56 (R): HA 5.526 5.526 4.416 1.110 RESID 56 (R): CA 55.803 55.803 55.778 0.025 RESID 56 (R): CB 32.567 32.567 30.911 1.656 RESID 56 (R): H 7.307 7.307 8.394 -1.087 RESID 57 (V): N 116.213 116.213 119.091 -2.878 RESID 57 (V): CA 59.549 59.549 58.994 0.555 RESID 57 (V): CB 35.775 35.775 35.450 0.325 RESID 57 (V): H 8.597 8.597 8.264 0.333 RESID 58 (K): N 121.254 121.254 118.692 2.562 RESID 58 (K): HA 5.452 5.452 4.700 0.752 RESID 58 (K): CA 55.229 55.229 54.364 0.865 RESID 58 (K): CB 36.265 36.265 34.139 2.126 RESID 58 (K): H 8.196 8.196 8.394 -0.198 RESID 59 (V): N 122.110 122.110 118.505 3.605 RESID 59 (V): HA 4.666 4.666 5.315 -0.649 RESID 59 (V): CA 61.582 61.582 59.977 1.605 RESID 59 (V): CB 34.223 34.223 33.854 0.369 RESID 59 (V): H 9.271 9.271 8.060 1.211 RESID 60 (L): N 128.324 128.324 126.287 2.037 RESID 60 (L): HA 4.803 4.803 4.715 0.088 RESID 60 (L): CA 53.189 53.189 54.298 -1.109 RESID 60 (L): CB 44.412 44.412 43.459 0.953 RESID 60 (L): H 9.083 9.083 8.189 0.894 RESID 61 (R): N 124.518 124.518 125.908 -1.390 RESID 61 (R): H 8.984 8.984 8.601 0.384 RESID 63 (I): HA 4.214 4.214 4.336 -0.122 RESID 63 (I): CA 60.904 60.904 60.399 0.505 RESID 63 (I): CB 38.733 38.733 40.355 -1.622 RESID 64 (K): N 126.091 126.091 126.933 -0.842 RESID 64 (K): HA 4.332 4.332 4.662 -0.330 RESID 64 (K): CA 56.789 56.789 55.926 0.863 RESID 64 (K): CB 32.678 32.678 32.161 0.517 RESID 64 (K): H 8.536 8.536 8.537 -0.001 RESID 65 (G): N 111.050 111.050 110.994 0.056 RESID 65 (G): CA 45.511 45.511 44.909 0.602 RESID 65 (G): H 8.549 8.549 8.537 0.012 N HA C CA CB H RESID 3 (V): 6.913 -0.184 ----- 0.646 1.769 0.104 RESID 4 (T): 3.182 0.365 ----- 0.834 1.793 0.115 RESID 5 (V): 8.181 -0.613 ----- 2.278 -1.966 1.543 RESID 6 (E): 3.809 0.294 ----- -0.478 0.247 -0.206 RESID 7 (V): 1.557 0.349 ----- -0.027 -2.312 0.133 RESID 8 (V): 3.293 -0.280 ----- 3.006 1.030 0.408 RESID 9 (G): -1.267 ----- ----- ----- ----- 0.262 RESID 11 (E): ----- 0.462 ----- ----- ----- ----- RESID 12 (T): 6.418 0.911 ----- 0.310 0.952 0.551 RESID 13 (S): 0.125 0.033 ----- 0.042 0.454 0.440 RESID 14 (E): 1.031 0.358 ----- 0.268 -0.353 0.027 RESID 15 (V): 2.165 0.325 ----- 1.572 -0.640 0.457 RESID 16 (A): -3.739 0.800 ----- -0.279 -0.014 -0.375 RESID 17 (V): -1.588 0.109 ----- -0.212 0.109 0.524 RESID 18 (D): 2.531 -0.270 ----- -2.622 0.914 -0.230 RESID 19 (D): 2.408 0.014 ----- ----- ----- 0.341 RESID 20 (D): 0.040 0.258 ----- -2.411 -1.178 0.677 RESID 21 (G): 1.604 ----- ----- 0.104 ----- 0.022 RESID 22 (T): 1.205 0.451 ----- 0.738 2.729 1.644 RESID 23 (Y): -1.928 -0.083 ----- 2.479 -0.971 -0.874 RESID 24 (A): 0.750 0.026 ----- 1.215 -0.199 0.887 RESID 25 (D): -1.880 -0.034 ----- 1.080 -0.067 -0.177 RESID 26 (L): -0.379 -0.036 ----- 0.209 -0.543 0.245 RESID 27 (V): -1.594 -0.297 ----- 0.273 0.348 0.178 RESID 28 (R): -2.449 0.401 ----- 0.708 -0.167 -0.577 RESID 29 (A): 0.312 0.177 ----- 0.116 -0.619 -0.546 RESID 30 (V): -7.450 0.460 ----- -1.296 -1.346 -0.130 RESID 31 (D): -3.063 0.032 ----- 0.284 -0.165 -0.204 RESID 32 (L): -0.825 0.293 ----- -1.333 2.287 0.079 RESID 33 (S): -1.529 ----- ----- ----- ----- 0.544 RESID 34 (P): ----- -0.459 ----- ----- ----- ----- RESID 35 (H): -4.572 0.103 ----- 0.919 -0.889 -0.415 RESID 36 (E): -2.025 0.483 ----- -1.317 2.781 -0.590 RESID 37 (V): -2.718 0.859 ----- -1.226 1.794 -0.311 RESID 38 (T): -5.368 -0.004 ----- -0.188 2.880 0.092 RESID 39 (V): 3.685 -0.151 ----- 1.903 -0.927 0.739 RESID 40 (L): -3.804 0.125 ----- -0.749 -0.226 0.742 RESID 41 (V): -0.798 0.037 ----- 0.960 1.050 0.348 RESID 42 (D): -0.124 -0.201 ----- ----- ----- 0.507 RESID 44 (R): -0.971 0.357 ----- ----- ----- 0.193 RESID 47 (P): ----- ----- ----- -0.771 1.284 ----- RESID 48 (E): -2.860 0.140 ----- 0.905 -0.931 0.557 RESID 49 (D): -3.750 0.221 ----- -0.874 -0.668 0.006 RESID 50 (Q): 4.536 0.421 ----- ----- ----- 0.139 RESID 51 (S): ----- -0.317 ----- 1.919 -0.037 0.185 RESID 52 (V): -1.287 -1.162 ----- 2.281 0.626 -0.970 RESID 53 (E): 7.814 0.766 ----- -1.325 4.124 -0.565 RESID 54 (V): 1.356 0.494 ----- 0.170 1.503 -0.359 RESID 55 (D): -5.564 ----- ----- 0.461 -3.475 -0.314 RESID 56 (R): -1.398 1.110 ----- 0.025 1.656 -1.087 RESID 57 (V): -2.878 ----- ----- 0.555 0.325 0.333 RESID 58 (K): 2.562 0.752 ----- 0.865 2.126 -0.198 RESID 59 (V): 3.605 -0.649 ----- 1.605 0.369 1.211 RESID 60 (L): 2.037 0.088 ----- -1.109 0.953 0.894 RESID 61 (R): -1.390 ----- ----- ----- ----- 0.384 RESID 63 (I): ----- -0.122 ----- 0.505 -1.622 ----- RESID 64 (K): -0.842 -0.330 ----- 0.863 0.517 -0.001 RESID 65 (G): 0.056 ----- ----- 0.602 ----- 0.012 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 54 Average Difference: -0.164 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 57 Average Difference: -0.151 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 50 Average Difference: -0.290 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 48 Average Difference: -0.324 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 55 Average Difference: -0.154 +/- 0.567 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.014 6.150 RESID 2 (N): HA 5.513 5.513 5.149 0.364 RESID 2 (N): CA 52.999 52.999 52.559 0.440 RESID 2 (N): CB 39.634 39.634 39.383 0.251 RESID 2 (N): H 8.971 8.971 8.067 0.904 RESID 3 (V): N 124.563 124.563 117.665 6.898 RESID 3 (V): HA 4.355 4.355 4.533 -0.178 RESID 3 (V): CA 61.075 61.075 60.816 0.259 RESID 3 (V): CB 35.355 35.355 33.473 1.882 RESID 3 (V): H 9.224 9.224 9.158 0.066 RESID 4 (T): N 124.879 124.879 122.013 2.866 RESID 4 (T): HA 4.614 4.614 4.243 0.371 RESID 4 (T): CA 64.242 64.242 62.729 1.513 RESID 4 (T): CB 69.615 69.615 68.094 1.521 RESID 4 (T): H 8.689 8.689 8.583 0.106 RESID 5 (V): N 129.059 129.059 126.745 2.314 RESID 5 (V): HA 4.272 4.272 4.678 -0.406 RESID 5 (V): CA 61.607 61.607 59.063 2.544 RESID 5 (V): CB 32.524 32.524 35.172 -2.648 RESID 5 (V): H 9.445 9.445 8.805 0.640 RESID 6 (E): N 129.140 129.140 128.427 0.713 RESID 6 (E): HA 4.757 4.757 4.557 0.200 RESID 6 (E): CA 54.970 54.970 55.324 -0.354 RESID 6 (E): CB 30.817 30.817 29.533 1.284 RESID 6 (E): H 8.490 8.490 8.591 -0.101 RESID 7 (V): N 129.123 129.123 124.998 4.125 RESID 7 (V): HA 4.583 4.583 4.006 0.577 RESID 7 (V): CA 62.528 62.528 62.009 0.519 RESID 7 (V): CB 30.183 30.183 32.392 -2.209 RESID 7 (V): H 8.340 8.340 7.852 0.488 RESID 8 (V): N 129.891 129.891 126.145 3.746 RESID 8 (V): HA 3.670 3.670 4.018 -0.348 RESID 8 (V): CA 66.458 66.458 62.902 3.556 RESID 8 (V): CB 31.234 31.234 31.025 0.209 RESID 8 (V): H 8.609 8.609 8.132 0.477 RESID 9 (G): N 116.667 116.667 114.628 2.039 RESID 9 (G): H 9.128 9.128 8.728 0.400 RESID 11 (E): HA 4.622 4.622 4.200 0.422 RESID 12 (T): N 120.374 120.374 115.884 4.490 RESID 12 (T): HA 5.353 5.353 4.549 0.804 RESID 12 (T): CA 62.307 62.307 63.096 -0.789 RESID 12 (T): CB 70.669 70.669 69.595 1.074 RESID 12 (T): H 8.876 8.876 8.391 0.485 RESID 13 (S): N 122.186 122.186 121.363 0.823 RESID 13 (S): HA 4.887 4.887 4.904 -0.017 RESID 13 (S): CA 57.740 57.740 57.087 0.653 RESID 13 (S): CB 66.716 66.716 66.533 0.183 RESID 13 (S): H 8.850 8.850 8.310 0.540 RESID 14 (E): N 122.958 122.958 121.826 1.132 RESID 14 (E): HA 5.042 5.042 5.050 -0.008 RESID 14 (E): CA 55.686 55.686 55.068 0.618 RESID 14 (E): CB 30.487 30.487 31.581 -1.093 RESID 14 (E): H 8.639 8.639 8.480 0.159 RESID 15 (V): N 123.906 123.906 122.783 1.123 RESID 15 (V): HA 4.472 4.472 4.280 0.192 RESID 15 (V): CA 60.589 60.589 59.084 1.505 RESID 15 (V): CB 35.210 35.210 35.574 -0.364 RESID 15 (V): H 9.120 9.120 8.958 0.162 RESID 16 (A): N 126.922 126.922 130.172 -3.250 RESID 16 (A): HA 5.251 5.251 4.430 0.821 RESID 16 (A): CA 51.060 51.060 51.513 -0.453 RESID 16 (A): CB 19.434 19.434 18.997 0.437 RESID 16 (A): H 8.322 8.322 8.524 -0.202 RESID 17 (V): N 118.038 118.038 120.815 -2.777 RESID 17 (V): HA 4.545 4.545 4.488 0.057 RESID 17 (V): CA 59.556 59.556 59.314 0.242 RESID 17 (V): CB 35.224 35.224 35.460 -0.236 RESID 17 (V): H 8.551 8.551 7.683 0.868 RESID 18 (D): N 123.842 123.842 120.323 3.519 RESID 18 (D): HA 4.610 4.610 4.643 -0.033 RESID 18 (D): CA 54.590 54.590 56.633 -2.043 RESID 18 (D): CB 41.800 41.800 41.429 0.371 RESID 18 (D): H 8.572 8.572 8.635 -0.063 RESID 19 (D): N 120.245 120.245 119.546 0.699 RESID 19 (D): HA 4.408 4.408 4.340 0.068 RESID 19 (D): H 8.672 8.672 8.467 0.205 RESID 20 (D): N 116.964 116.964 118.296 -1.332 RESID 20 (D): HA 4.760 4.760 4.354 0.406 RESID 20 (D): CA 53.544 53.544 56.024 -2.480 RESID 20 (D): CB 39.934 39.934 41.130 -1.196 RESID 20 (D): H 8.303 8.303 7.828 0.475 RESID 21 (G): N 109.011 109.011 108.228 0.783 RESID 21 (G): CA 45.504 45.504 45.347 0.157 RESID 21 (G): H 8.075 8.075 8.254 -0.179 RESID 22 (T): N 112.343 112.343 110.811 1.532 RESID 22 (T): HA 5.032 5.032 4.578 0.454 RESID 22 (T): CA 60.276 60.276 59.760 0.516 RESID 22 (T): CB 73.687 73.687 71.324 2.363 RESID 22 (T): H 9.061 9.061 7.833 1.228 RESID 23 (Y): N 118.473 118.473 123.332 -4.859 RESID 23 (Y): HA 4.038 4.038 4.101 -0.063 RESID 23 (Y): CA 64.560 64.560 61.870 2.690 RESID 23 (Y): CB 37.257 37.257 38.378 -1.121 RESID 23 (Y): H 7.916 7.916 8.938 -1.022 RESID 24 (A): N 121.801 121.801 120.358 1.443 RESID 24 (A): HA 3.945 3.945 3.951 -0.006 RESID 24 (A): CA 55.858 55.858 54.724 1.134 RESID 24 (A): CB 17.968 17.968 18.224 -0.256 RESID 24 (A): H 9.102 9.102 8.347 0.755 RESID 25 (D): N 116.991 116.991 118.887 -1.896 RESID 25 (D): HA 4.362 4.362 4.365 -0.003 RESID 25 (D): CA 58.006 58.006 56.858 1.148 RESID 25 (D): CB 40.541 40.541 40.137 0.404 RESID 25 (D): H 7.607 7.607 7.693 -0.086 RESID 26 (L): N 120.211 120.211 119.300 0.911 RESID 26 (L): HA 3.921 3.921 4.036 -0.115 RESID 26 (L): CA 58.069 58.069 57.538 0.531 RESID 26 (L): CB 41.547 41.547 41.208 0.339 RESID 26 (L): H 7.668 7.668 7.541 0.127 RESID 27 (V): N 116.006 116.006 117.474 -1.468 RESID 27 (V): HA 3.400 3.400 3.659 -0.259 RESID 27 (V): CA 66.477 66.477 65.356 1.121 RESID 27 (V): CB 31.539 31.539 31.063 0.476 RESID 27 (V): H 7.520 7.520 7.455 0.065 RESID 28 (R): N 117.996 117.996 120.758 -2.762 RESID 28 (R): HA 4.461 4.461 4.045 0.416 RESID 28 (R): CA 59.874 59.874 59.061 0.813 RESID 28 (R): CB 30.034 30.034 29.263 0.771 RESID 28 (R): H 8.112 8.112 7.824 0.288 RESID 29 (A): N 122.020 122.020 122.384 -0.364 RESID 29 (A): HA 4.326 4.326 4.139 0.187 RESID 29 (A): CA 54.705 54.705 54.481 0.224 RESID 29 (A): CB 18.131 18.131 18.633 -0.502 RESID 29 (A): H 7.834 7.834 8.369 -0.535 RESID 30 (V): N 110.431 110.431 117.745 -7.314 RESID 30 (V): HA 4.594 4.594 4.044 0.550 RESID 30 (V): CA 60.736 60.736 62.544 -1.808 RESID 30 (V): CB 29.817 29.817 30.843 -1.026 RESID 30 (V): H 7.280 7.280 7.359 -0.079 RESID 31 (D): N 115.229 115.229 117.453 -2.224 RESID 31 (D): HA 4.341 4.341 4.324 0.017 RESID 31 (D): CA 55.976 55.976 55.430 0.546 RESID 31 (D): CB 38.855 38.855 38.180 0.675 RESID 31 (D): H 7.900 7.900 8.200 -0.300 RESID 32 (L): N 117.843 117.843 118.628 -0.785 RESID 32 (L): HA 4.754 4.754 4.460 0.293 RESID 32 (L): CA 53.230 53.230 54.432 -1.202 RESID 32 (L): CB 45.435 45.435 43.133 2.302 RESID 32 (L): H 7.600 7.600 7.573 0.027 RESID 33 (S): N 115.585 115.585 116.401 -0.816 RESID 33 (S): H 8.563 8.563 8.000 0.564 RESID 34 (P): HA 4.111 4.111 4.427 -0.316 RESID 35 (H): N 111.495 111.495 118.127 -6.632 RESID 35 (H): HA 4.738 4.738 4.500 0.238 RESID 35 (H): CA 57.336 57.336 56.463 0.873 RESID 35 (H): CB 29.368 29.368 30.106 -0.738 RESID 35 (H): H 7.914 7.914 7.963 -0.049 RESID 36 (E): N 117.450 117.450 117.893 -0.443 RESID 36 (E): HA 4.543 4.543 4.065 0.478 RESID 36 (E): CA 55.664 55.664 56.501 -0.837 RESID 36 (E): CB 30.997 30.997 29.035 1.962 RESID 36 (E): H 7.849 7.849 8.321 -0.472 RESID 37 (V): N 111.225 111.225 114.994 -3.769 RESID 37 (V): HA 5.400 5.400 4.393 1.007 RESID 37 (V): CA 58.791 58.791 60.556 -1.764 RESID 37 (V): CB 35.934 35.934 34.666 1.268 RESID 37 (V): H 7.300 7.300 7.664 -0.364 RESID 38 (T): N 116.433 116.433 119.948 -3.515 RESID 38 (T): HA 4.487 4.487 4.464 0.023 RESID 38 (T): CA 62.232 62.232 63.204 -0.972 RESID 38 (T): CB 72.007 72.007 68.544 3.463 RESID 38 (T): H 8.798 8.798 8.651 0.147 RESID 39 (V): N 128.311 128.311 122.821 5.490 RESID 39 (V): HA 4.434 4.434 4.705 -0.271 RESID 39 (V): CA 62.264 62.264 60.929 1.335 RESID 39 (V): CB 31.356 31.356 33.059 -1.703 RESID 39 (V): H 9.239 9.239 8.298 0.941 RESID 40 (L): N 125.021 125.021 126.348 -1.327 RESID 40 (L): HA 4.868 4.868 4.434 0.434 RESID 40 (L): CA 53.485 53.485 54.664 -1.179 RESID 40 (L): CB 45.310 45.310 42.993 2.317 RESID 40 (L): H 9.279 9.279 8.164 1.115 RESID 41 (V): N 123.055 123.055 120.194 2.861 RESID 41 (V): HA 4.236 4.236 4.249 -0.013 RESID 41 (V): CA 62.256 62.256 60.616 1.640 RESID 41 (V): CB 34.130 34.130 33.226 0.904 RESID 41 (V): H 8.815 8.815 7.941 0.874 RESID 42 (D): N 129.451 129.451 126.291 3.160 RESID 42 (D): HA 4.293 4.293 4.424 -0.131 RESID 42 (D): H 9.288 9.288 8.689 0.599 RESID 44 (R): N 121.162 121.162 121.916 -0.754 RESID 44 (R): HA 4.981 4.981 4.782 0.199 RESID 44 (R): H 7.889 7.889 8.192 -0.303 RESID 47 (P): CA 62.738 62.738 62.619 0.119 RESID 47 (P): CB 32.266 32.266 30.862 1.404 RESID 48 (E): N 120.263 120.263 119.724 0.539 RESID 48 (E): HA 4.142 4.142 4.045 0.097 RESID 48 (E): CA 59.506 59.506 58.443 1.063 RESID 48 (E): CB 28.180 28.180 28.506 -0.326 RESID 48 (E): H 8.871 8.871 7.834 1.037 RESID 49 (D): N 114.551 114.551 119.429 -4.878 RESID 49 (D): HA 4.829 4.829 4.570 0.259 RESID 49 (D): CA 53.517 53.517 55.788 -2.271 RESID 49 (D): CB 40.100 40.100 41.172 -1.072 RESID 49 (D): H 8.283 8.283 8.442 -0.159 RESID 50 (Q): N 119.954 119.954 119.534 0.420 RESID 50 (Q): HA 4.431 4.431 4.573 -0.142 RESID 50 (Q): H 7.585 7.585 7.372 0.213 RESID 51 (S): HA 4.223 4.223 4.630 -0.407 RESID 51 (S): CA 59.388 59.388 58.267 1.121 RESID 51 (S): CB 63.959 63.959 63.802 0.157 RESID 51 (S): H 8.312 8.312 8.845 -0.533 RESID 52 (V): N 122.000 122.000 120.091 1.909 RESID 52 (V): HA 2.912 2.912 3.485 -0.573 RESID 52 (V): CA 64.426 64.426 65.067 -0.641 RESID 52 (V): CB 30.788 30.788 31.214 -0.426 RESID 52 (V): H 7.661 7.661 8.210 -0.549 RESID 53 (E): N 124.531 124.531 119.199 5.332 RESID 53 (E): HA 4.665 4.665 4.381 0.284 RESID 53 (E): CA 56.131 56.131 56.154 -0.023 RESID 53 (E): CB 32.251 32.251 31.710 0.541 RESID 53 (E): H 7.702 7.702 8.151 -0.449 RESID 54 (V): N 111.511 111.511 117.831 -6.320 RESID 54 (V): HA 4.861 4.861 4.328 0.533 RESID 54 (V): CA 60.009 60.009 60.471 -0.462 RESID 54 (V): CB 35.722 35.722 33.770 1.952 RESID 54 (V): H 7.045 7.045 7.777 -0.732 RESID 55 (D): N 114.847 114.847 118.152 -3.305 RESID 55 (D): CA 53.901 53.901 52.609 1.292 RESID 55 (D): CB 41.231 41.231 44.081 -2.850 RESID 55 (D): H 8.116 8.116 8.249 -0.133 RESID 56 (R): N 120.611 120.611 119.583 1.028 RESID 56 (R): HA 5.526 5.526 4.546 0.980 RESID 56 (R): CA 55.803 55.803 55.316 0.487 RESID 56 (R): CB 32.567 32.567 30.838 1.729 RESID 56 (R): H 7.307 7.307 8.445 -1.138 RESID 57 (V): N 116.213 116.213 116.885 -0.672 RESID 57 (V): CA 59.549 59.549 59.706 -0.157 RESID 57 (V): CB 35.775 35.775 35.681 0.094 RESID 57 (V): H 8.597 8.597 8.175 0.422 RESID 58 (K): N 121.254 121.254 120.844 0.410 RESID 58 (K): HA 5.452 5.452 4.587 0.865 RESID 58 (K): CA 55.229 55.229 54.109 1.120 RESID 58 (K): CB 36.265 36.265 34.597 1.668 RESID 58 (K): H 8.196 8.196 8.197 -0.001 RESID 59 (V): N 122.110 122.110 120.126 1.984 RESID 59 (V): HA 4.666 4.666 5.143 -0.477 RESID 59 (V): CA 61.582 61.582 59.912 1.670 RESID 59 (V): CB 34.223 34.223 33.220 1.003 RESID 59 (V): H 9.271 9.271 8.161 1.110 RESID 60 (L): N 128.324 128.324 127.339 0.985 RESID 60 (L): HA 4.803 4.803 4.640 0.163 RESID 60 (L): CA 53.189 53.189 54.082 -0.893 RESID 60 (L): CB 44.412 44.412 41.829 2.583 RESID 60 (L): H 9.083 9.083 7.919 1.164 RESID 61 (R): N 124.518 124.518 125.027 -0.509 RESID 61 (R): H 8.984 8.984 8.783 0.201 RESID 63 (I): HA 4.214 4.214 4.566 -0.352 RESID 63 (I): CA 60.904 60.904 61.207 -0.303 RESID 63 (I): CB 38.733 38.733 40.136 -1.403 RESID 64 (K): N 126.091 126.091 123.966 2.125 RESID 64 (K): HA 4.332 4.332 4.819 -0.487 RESID 64 (K): CA 56.789 56.789 57.204 -0.415 RESID 64 (K): CB 32.678 32.678 35.187 -2.509 RESID 64 (K): H 8.536 8.536 8.873 -0.337 RESID 65 (G): N 111.050 111.050 108.238 2.812 RESID 65 (G): CA 45.511 45.511 45.536 -0.025 RESID 65 (G): H 8.549 8.549 8.782 -0.233 N HA C CA CB H RESID 3 (V): 6.898 -0.178 ----- 0.259 1.882 0.066 RESID 4 (T): 2.866 0.371 ----- 1.513 1.521 0.106 RESID 5 (V): 2.314 -0.406 ----- 2.544 -2.648 0.640 RESID 6 (E): 0.713 0.200 ----- -0.354 1.284 -0.101 RESID 7 (V): 4.125 0.577 ----- 0.519 -2.209 0.488 RESID 8 (V): 3.746 -0.348 ----- 3.556 0.209 0.477 RESID 9 (G): 2.039 ----- ----- ----- ----- 0.400 RESID 11 (E): ----- 0.422 ----- ----- ----- ----- RESID 12 (T): 4.490 0.804 ----- -0.789 1.074 0.485 RESID 13 (S): 0.823 -0.017 ----- 0.653 0.183 0.540 RESID 14 (E): 1.132 -0.008 ----- 0.618 -1.093 0.159 RESID 15 (V): 1.123 0.192 ----- 1.505 -0.364 0.162 RESID 16 (A): -3.250 0.821 ----- -0.453 0.437 -0.202 RESID 17 (V): -2.777 0.057 ----- 0.242 -0.236 0.868 RESID 18 (D): 3.519 -0.033 ----- -2.043 0.371 -0.063 RESID 19 (D): 0.699 0.068 ----- ----- ----- 0.205 RESID 20 (D): -1.332 0.406 ----- -2.480 -1.196 0.475 RESID 21 (G): 0.783 ----- ----- 0.157 ----- -0.179 RESID 22 (T): 1.532 0.454 ----- 0.516 2.363 1.228 RESID 23 (Y): -4.859 -0.063 ----- 2.690 -1.121 -1.022 RESID 24 (A): 1.443 -0.006 ----- 1.134 -0.256 0.755 RESID 25 (D): -1.896 -0.003 ----- 1.148 0.404 -0.086 RESID 26 (L): 0.911 -0.115 ----- 0.531 0.339 0.127 RESID 27 (V): -1.468 -0.259 ----- 1.121 0.476 0.065 RESID 28 (R): -2.762 0.416 ----- 0.813 0.771 0.288 RESID 29 (A): -0.364 0.187 ----- 0.224 -0.502 -0.535 RESID 30 (V): -7.314 0.550 ----- -1.808 -1.026 -0.079 RESID 31 (D): -2.224 0.017 ----- 0.546 0.675 -0.300 RESID 32 (L): -0.785 0.293 ----- -1.202 2.302 0.027 RESID 33 (S): -0.816 ----- ----- ----- ----- 0.564 RESID 34 (P): ----- -0.316 ----- ----- ----- ----- RESID 35 (H): -6.632 0.238 ----- 0.873 -0.738 -0.049 RESID 36 (E): -0.443 0.478 ----- -0.837 1.962 -0.472 RESID 37 (V): -3.769 1.007 ----- -1.764 1.268 -0.364 RESID 38 (T): -3.515 0.023 ----- -0.972 3.463 0.147 RESID 39 (V): 5.490 -0.271 ----- 1.335 -1.703 0.941 RESID 40 (L): -1.327 0.434 ----- -1.179 2.317 1.115 RESID 41 (V): 2.861 -0.013 ----- 1.640 0.904 0.874 RESID 42 (D): 3.160 -0.131 ----- ----- ----- 0.599 RESID 44 (R): -0.754 0.199 ----- ----- ----- -0.303 RESID 47 (P): ----- ----- ----- 0.119 1.404 ----- RESID 48 (E): 0.539 0.097 ----- 1.063 -0.326 1.037 RESID 49 (D): -4.878 0.259 ----- -2.271 -1.072 -0.159 RESID 50 (Q): 0.420 -0.142 ----- ----- ----- 0.213 RESID 51 (S): ----- -0.407 ----- 1.121 0.157 -0.533 RESID 52 (V): 1.909 -0.573 ----- -0.641 -0.426 -0.549 RESID 53 (E): 5.332 0.284 ----- -0.023 0.541 -0.449 RESID 54 (V): -6.320 0.533 ----- -0.462 1.952 -0.732 RESID 55 (D): -3.305 ----- ----- 1.292 -2.850 -0.133 RESID 56 (R): 1.028 0.980 ----- 0.487 1.729 -1.138 RESID 57 (V): -0.672 ----- ----- -0.157 0.094 0.422 RESID 58 (K): 0.410 0.865 ----- 1.120 1.668 -0.001 RESID 59 (V): 1.984 -0.477 ----- 1.670 1.003 1.110 RESID 60 (L): 0.985 0.163 ----- -0.893 2.583 1.164 RESID 61 (R): -0.509 ----- ----- ----- ----- 0.201 RESID 63 (I): ----- -0.352 ----- -0.303 -1.403 ----- RESID 64 (K): 2.125 -0.487 ----- -0.415 -2.509 -0.337 RESID 65 (G): 2.812 ----- ----- -0.025 ----- -0.233 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 54 Average Difference: -0.229 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 57 Average Difference: -0.133 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 50 Average Difference: -0.248 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 48 Average Difference: -0.290 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 55 Average Difference: -0.161 +/- 0.554 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.707 5.457 RESID 2 (N): HA 5.513 5.513 5.184 0.329 RESID 2 (N): CA 52.999 52.999 52.754 0.245 RESID 2 (N): CB 39.634 39.634 39.008 0.626 RESID 2 (N): H 8.971 8.971 8.398 0.573 RESID 3 (V): N 124.563 124.563 121.279 3.284 RESID 3 (V): HA 4.355 4.355 4.463 -0.108 RESID 3 (V): CA 61.075 61.075 60.083 0.992 RESID 3 (V): CB 35.355 35.355 35.821 -0.466 RESID 3 (V): H 9.224 9.224 9.126 0.098 RESID 4 (T): N 124.879 124.879 123.798 1.081 RESID 4 (T): HA 4.614 4.614 4.286 0.328 RESID 4 (T): CA 64.242 64.242 62.857 1.385 RESID 4 (T): CB 69.615 69.615 67.835 1.780 RESID 4 (T): H 8.689 8.689 8.625 0.064 RESID 5 (V): N 129.059 129.059 122.235 6.824 RESID 5 (V): HA 4.272 4.272 4.840 -0.568 RESID 5 (V): CA 61.607 61.607 59.745 1.862 RESID 5 (V): CB 32.524 32.524 34.607 -2.083 RESID 5 (V): H 9.445 9.445 7.948 1.497 RESID 6 (E): N 129.140 129.140 125.954 3.186 RESID 6 (E): HA 4.757 4.757 4.361 0.396 RESID 6 (E): CA 54.970 54.970 55.910 -0.940 RESID 6 (E): CB 30.817 30.817 30.286 0.531 RESID 6 (E): H 8.490 8.490 8.440 0.050 RESID 7 (V): N 129.123 129.123 125.670 3.453 RESID 7 (V): HA 4.583 4.583 4.416 0.167 RESID 7 (V): CA 62.528 62.528 61.424 1.104 RESID 7 (V): CB 30.183 30.183 32.361 -2.178 RESID 7 (V): H 8.340 8.340 8.373 -0.033 RESID 8 (V): N 129.891 129.891 126.094 3.797 RESID 8 (V): HA 3.670 3.670 3.962 -0.292 RESID 8 (V): CA 66.458 66.458 63.145 3.313 RESID 8 (V): CB 31.234 31.234 30.534 0.700 RESID 8 (V): H 8.609 8.609 8.068 0.541 RESID 9 (G): N 116.667 116.667 117.593 -0.926 RESID 9 (G): H 9.128 9.128 8.728 0.400 RESID 11 (E): HA 4.622 4.622 4.206 0.416 RESID 12 (T): N 120.374 120.374 115.825 4.549 RESID 12 (T): HA 5.353 5.353 4.428 0.925 RESID 12 (T): CA 62.307 62.307 62.413 -0.107 RESID 12 (T): CB 70.669 70.669 69.645 1.024 RESID 12 (T): H 8.876 8.876 8.269 0.607 RESID 13 (S): N 122.186 122.186 121.346 0.840 RESID 13 (S): HA 4.887 4.887 4.745 0.142 RESID 13 (S): CA 57.740 57.740 56.702 1.038 RESID 13 (S): CB 66.716 66.716 64.982 1.734 RESID 13 (S): H 8.850 8.850 8.431 0.419 RESID 14 (E): N 122.958 122.958 123.009 -0.051 RESID 14 (E): HA 5.042 5.042 4.978 0.064 RESID 14 (E): CA 55.686 55.686 55.482 0.204 RESID 14 (E): CB 30.487 30.487 30.608 -0.121 RESID 14 (E): H 8.639 8.639 8.451 0.188 RESID 15 (V): N 123.906 123.906 117.127 6.779 RESID 15 (V): HA 4.472 4.472 4.581 -0.109 RESID 15 (V): CA 60.589 60.589 58.789 1.800 RESID 15 (V): CB 35.210 35.210 35.491 -0.281 RESID 15 (V): H 9.120 9.120 8.661 0.459 RESID 16 (A): N 126.922 126.922 126.685 0.237 RESID 16 (A): HA 5.251 5.251 5.145 0.106 RESID 16 (A): CA 51.060 51.060 51.485 -0.425 RESID 16 (A): CB 19.434 19.434 19.248 0.185 RESID 16 (A): H 8.322 8.322 8.326 -0.004 RESID 17 (V): N 118.038 118.038 120.186 -2.148 RESID 17 (V): HA 4.545 4.545 4.495 0.050 RESID 17 (V): CA 59.556 59.556 59.869 -0.313 RESID 17 (V): CB 35.224 35.224 34.741 0.483 RESID 17 (V): H 8.551 8.551 7.942 0.609 RESID 18 (D): N 123.842 123.842 120.241 3.601 RESID 18 (D): HA 4.610 4.610 4.623 -0.013 RESID 18 (D): CA 54.590 54.590 56.200 -1.610 RESID 18 (D): CB 41.800 41.800 40.820 0.980 RESID 18 (D): H 8.572 8.572 8.731 -0.159 RESID 19 (D): N 120.245 120.245 119.230 1.015 RESID 19 (D): HA 4.408 4.408 4.340 0.068 RESID 19 (D): H 8.672 8.672 8.474 0.198 RESID 20 (D): N 116.964 116.964 116.705 0.259 RESID 20 (D): HA 4.760 4.760 4.597 0.163 RESID 20 (D): CA 53.544 53.544 56.035 -2.491 RESID 20 (D): CB 39.934 39.934 41.031 -1.097 RESID 20 (D): H 8.303 8.303 8.291 0.012 RESID 21 (G): N 109.011 109.011 107.547 1.464 RESID 21 (G): CA 45.504 45.504 45.597 -0.093 RESID 21 (G): H 8.075 8.075 8.091 -0.016 RESID 22 (T): N 112.343 112.343 110.161 2.182 RESID 22 (T): HA 5.032 5.032 4.504 0.528 RESID 22 (T): CA 60.276 60.276 59.696 0.580 RESID 22 (T): CB 73.687 73.687 70.515 3.172 RESID 22 (T): H 9.061 9.061 7.394 1.667 RESID 23 (Y): N 118.473 118.473 120.144 -1.671 RESID 23 (Y): HA 4.038 4.038 4.147 -0.109 RESID 23 (Y): CA 64.560 64.560 61.453 3.107 RESID 23 (Y): CB 37.257 37.257 37.978 -0.721 RESID 23 (Y): H 7.916 7.916 8.898 -0.982 RESID 24 (A): N 121.801 121.801 121.178 0.623 RESID 24 (A): HA 3.945 3.945 3.947 -0.002 RESID 24 (A): CA 55.858 55.858 54.880 0.978 RESID 24 (A): CB 17.968 17.968 17.955 0.013 RESID 24 (A): H 9.102 9.102 8.105 0.997 RESID 25 (D): N 116.991 116.991 119.498 -2.507 RESID 25 (D): HA 4.362 4.362 4.388 -0.026 RESID 25 (D): CA 58.006 58.006 57.005 1.002 RESID 25 (D): CB 40.541 40.541 40.819 -0.278 RESID 25 (D): H 7.607 7.607 7.815 -0.208 RESID 26 (L): N 120.211 120.211 120.334 -0.123 RESID 26 (L): HA 3.921 3.921 4.006 -0.085 RESID 26 (L): CA 58.069 58.069 57.761 0.308 RESID 26 (L): CB 41.547 41.547 41.396 0.151 RESID 26 (L): H 7.668 7.668 7.464 0.204 RESID 27 (V): N 116.006 116.006 117.614 -1.608 RESID 27 (V): HA 3.400 3.400 3.673 -0.273 RESID 27 (V): CA 66.477 66.477 66.180 0.298 RESID 27 (V): CB 31.539 31.539 31.513 0.026 RESID 27 (V): H 7.520 7.520 7.434 0.086 RESID 28 (R): N 117.996 117.996 120.728 -2.732 RESID 28 (R): HA 4.461 4.461 3.959 0.502 RESID 28 (R): CA 59.874 59.874 59.221 0.653 RESID 28 (R): CB 30.034 30.034 30.069 -0.035 RESID 28 (R): H 8.112 8.112 8.619 -0.507 RESID 29 (A): N 122.020 122.020 121.197 0.823 RESID 29 (A): HA 4.326 4.326 4.123 0.203 RESID 29 (A): CA 54.705 54.705 54.511 0.194 RESID 29 (A): CB 18.131 18.131 18.765 -0.634 RESID 29 (A): H 7.834 7.834 8.193 -0.359 RESID 30 (V): N 110.431 110.431 117.799 -7.368 RESID 30 (V): HA 4.594 4.594 4.164 0.430 RESID 30 (V): CA 60.736 60.736 61.482 -0.746 RESID 30 (V): CB 29.817 29.817 30.944 -1.127 RESID 30 (V): H 7.280 7.280 7.473 -0.193 RESID 31 (D): N 115.229 115.229 119.092 -3.863 RESID 31 (D): HA 4.341 4.341 4.297 0.044 RESID 31 (D): CA 55.976 55.976 55.476 0.500 RESID 31 (D): CB 38.855 38.855 39.299 -0.444 RESID 31 (D): H 7.900 7.900 8.032 -0.132 RESID 32 (L): N 117.843 117.843 119.820 -1.977 RESID 32 (L): HA 4.754 4.754 4.501 0.253 RESID 32 (L): CA 53.230 53.230 54.761 -1.531 RESID 32 (L): CB 45.435 45.435 42.600 2.835 RESID 32 (L): H 7.600 7.600 7.549 0.051 RESID 33 (S): N 115.585 115.585 117.228 -1.643 RESID 33 (S): H 8.563 8.563 8.063 0.500 RESID 34 (P): HA 4.111 4.111 4.582 -0.471 RESID 35 (H): N 111.495 111.495 117.472 -5.977 RESID 35 (H): HA 4.738 4.738 4.624 0.114 RESID 35 (H): CA 57.336 57.336 56.711 0.625 RESID 35 (H): CB 29.368 29.368 30.825 -1.457 RESID 35 (H): H 7.914 7.914 8.085 -0.171 RESID 36 (E): N 117.450 117.450 116.585 0.865 RESID 36 (E): HA 4.543 4.543 3.982 0.561 RESID 36 (E): CA 55.664 55.664 56.920 -1.256 RESID 36 (E): CB 30.997 30.997 27.429 3.568 RESID 36 (E): H 7.849 7.849 7.933 -0.084 RESID 37 (V): N 111.225 111.225 113.859 -2.634 RESID 37 (V): HA 5.400 5.400 4.539 0.861 RESID 37 (V): CA 58.791 58.791 60.191 -1.399 RESID 37 (V): CB 35.934 35.934 34.150 1.784 RESID 37 (V): H 7.300 7.300 7.771 -0.471 RESID 38 (T): N 116.433 116.433 120.470 -4.037 RESID 38 (T): HA 4.487 4.487 4.564 -0.077 RESID 38 (T): CA 62.232 62.232 62.409 -0.177 RESID 38 (T): CB 72.007 72.007 68.806 3.200 RESID 38 (T): H 8.798 8.798 8.706 0.092 RESID 39 (V): N 128.311 128.311 123.188 5.123 RESID 39 (V): HA 4.434 4.434 4.734 -0.300 RESID 39 (V): CA 62.264 62.264 60.477 1.787 RESID 39 (V): CB 31.356 31.356 32.633 -1.277 RESID 39 (V): H 9.239 9.239 8.504 0.735 RESID 40 (L): N 125.021 125.021 127.417 -2.396 RESID 40 (L): HA 4.868 4.868 4.640 0.228 RESID 40 (L): CA 53.485 53.485 53.390 0.095 RESID 40 (L): CB 45.310 45.310 43.492 1.818 RESID 40 (L): H 9.279 9.279 8.358 0.921 RESID 41 (V): N 123.055 123.055 120.711 2.344 RESID 41 (V): HA 4.236 4.236 4.198 0.038 RESID 41 (V): CA 62.256 62.256 60.917 1.339 RESID 41 (V): CB 34.130 34.130 33.294 0.836 RESID 41 (V): H 8.815 8.815 8.362 0.453 RESID 42 (D): N 129.451 129.451 127.823 1.628 RESID 42 (D): HA 4.293 4.293 4.498 -0.205 RESID 42 (D): H 9.288 9.288 8.733 0.555 RESID 44 (R): N 121.162 121.162 119.147 2.015 RESID 44 (R): HA 4.981 4.981 4.703 0.278 RESID 44 (R): H 7.889 7.889 7.301 0.588 RESID 47 (P): CA 62.738 62.738 63.107 -0.369 RESID 47 (P): CB 32.266 32.266 30.644 1.622 RESID 48 (E): N 120.263 120.263 122.978 -2.715 RESID 48 (E): HA 4.142 4.142 4.054 0.088 RESID 48 (E): CA 59.506 59.506 58.565 0.941 RESID 48 (E): CB 28.180 28.180 29.565 -1.385 RESID 48 (E): H 8.871 8.871 8.372 0.499 RESID 49 (D): N 114.551 114.551 117.724 -3.173 RESID 49 (D): HA 4.829 4.829 4.638 0.191 RESID 49 (D): CA 53.517 53.517 54.195 -0.678 RESID 49 (D): CB 40.100 40.100 40.954 -0.854 RESID 49 (D): H 8.283 8.283 8.177 0.106 RESID 50 (Q): N 119.954 119.954 118.014 1.940 RESID 50 (Q): HA 4.431 4.431 3.997 0.434 RESID 50 (Q): H 7.585 7.585 8.068 -0.483 RESID 51 (S): HA 4.223 4.223 4.317 -0.094 RESID 51 (S): CA 59.388 59.388 59.096 0.292 RESID 51 (S): CB 63.959 63.959 63.151 0.808 RESID 51 (S): H 8.312 8.312 8.329 -0.017 RESID 52 (V): N 122.000 122.000 123.841 -1.841 RESID 52 (V): HA 2.912 2.912 3.826 -0.914 RESID 52 (V): CA 64.426 64.426 63.011 1.415 RESID 52 (V): CB 30.788 30.788 32.129 -1.341 RESID 52 (V): H 7.661 7.661 8.235 -0.574 RESID 53 (E): N 124.531 124.531 119.572 4.959 RESID 53 (E): HA 4.665 4.665 4.096 0.569 RESID 53 (E): CA 56.131 56.131 58.159 -2.028 RESID 53 (E): CB 32.251 32.251 30.313 1.938 RESID 53 (E): H 7.702 7.702 8.465 -0.763 RESID 54 (V): N 111.511 111.511 113.031 -1.520 RESID 54 (V): HA 4.861 4.861 4.299 0.562 RESID 54 (V): CA 60.009 60.009 60.265 -0.256 RESID 54 (V): CB 35.722 35.722 33.867 1.855 RESID 54 (V): H 7.045 7.045 7.502 -0.457 RESID 55 (D): N 114.847 114.847 120.910 -6.063 RESID 55 (D): CA 53.901 53.901 52.847 1.054 RESID 55 (D): CB 41.231 41.231 43.920 -2.689 RESID 55 (D): H 8.116 8.116 8.273 -0.157 RESID 56 (R): N 120.611 120.611 122.801 -2.190 RESID 56 (R): HA 5.526 5.526 4.530 0.996 RESID 56 (R): CA 55.803 55.803 55.776 0.027 RESID 56 (R): CB 32.567 32.567 30.852 1.716 RESID 56 (R): H 7.307 7.307 8.362 -1.055 RESID 57 (V): N 116.213 116.213 119.213 -3.000 RESID 57 (V): CA 59.549 59.549 59.454 0.095 RESID 57 (V): CB 35.775 35.775 35.748 0.027 RESID 57 (V): H 8.597 8.597 8.273 0.324 RESID 58 (K): N 121.254 121.254 120.745 0.509 RESID 58 (K): HA 5.452 5.452 4.534 0.918 RESID 58 (K): CA 55.229 55.229 54.558 0.671 RESID 58 (K): CB 36.265 36.265 33.793 2.472 RESID 58 (K): H 8.196 8.196 7.880 0.316 RESID 59 (V): N 122.110 122.110 120.120 1.990 RESID 59 (V): HA 4.666 4.666 5.245 -0.579 RESID 59 (V): CA 61.582 61.582 59.533 2.049 RESID 59 (V): CB 34.223 34.223 32.982 1.241 RESID 59 (V): H 9.271 9.271 7.861 1.410 RESID 60 (L): N 128.324 128.324 127.584 0.740 RESID 60 (L): HA 4.803 4.803 4.617 0.186 RESID 60 (L): CA 53.189 53.189 54.916 -1.727 RESID 60 (L): CB 44.412 44.412 42.624 1.788 RESID 60 (L): H 9.083 9.083 8.298 0.785 RESID 61 (R): N 124.518 124.518 123.749 0.769 RESID 61 (R): H 8.984 8.984 8.642 0.342 RESID 63 (I): HA 4.214 4.214 4.268 -0.054 RESID 63 (I): CA 60.904 60.904 61.303 -0.399 RESID 63 (I): CB 38.733 38.733 39.177 -0.444 RESID 64 (K): N 126.091 126.091 128.081 -1.990 RESID 64 (K): HA 4.332 4.332 4.528 -0.196 RESID 64 (K): CA 56.789 56.789 55.892 0.897 RESID 64 (K): CB 32.678 32.678 34.221 -1.543 RESID 64 (K): H 8.536 8.536 8.517 0.019 RESID 65 (G): N 111.050 111.050 113.462 -2.412 RESID 65 (G): CA 45.511 45.511 44.743 0.768 RESID 65 (G): H 8.549 8.549 8.770 -0.221 N HA C CA CB H RESID 3 (V): 3.284 -0.108 ----- 0.992 -0.466 0.098 RESID 4 (T): 1.081 0.328 ----- 1.385 1.780 0.064 RESID 5 (V): 6.824 -0.568 ----- 1.862 -2.083 1.497 RESID 6 (E): 3.186 0.396 ----- -0.940 0.531 0.050 RESID 7 (V): 3.453 0.167 ----- 1.104 -2.178 -0.033 RESID 8 (V): 3.797 -0.292 ----- 3.313 0.700 0.541 RESID 9 (G): -0.926 ----- ----- ----- ----- 0.400 RESID 11 (E): ----- 0.416 ----- ----- ----- ----- RESID 12 (T): 4.549 0.925 ----- -0.107 1.024 0.607 RESID 13 (S): 0.840 0.142 ----- 1.038 1.734 0.419 RESID 14 (E): -0.051 0.064 ----- 0.204 -0.121 0.188 RESID 15 (V): 6.779 -0.109 ----- 1.800 -0.281 0.459 RESID 16 (A): 0.237 0.106 ----- -0.425 0.185 -0.004 RESID 17 (V): -2.148 0.050 ----- -0.313 0.483 0.609 RESID 18 (D): 3.601 -0.013 ----- -1.610 0.980 -0.159 RESID 19 (D): 1.015 0.068 ----- ----- ----- 0.198 RESID 20 (D): 0.259 0.163 ----- -2.491 -1.097 0.012 RESID 21 (G): 1.464 ----- ----- -0.093 ----- -0.016 RESID 22 (T): 2.182 0.528 ----- 0.580 3.172 1.667 RESID 23 (Y): -1.671 -0.109 ----- 3.107 -0.721 -0.982 RESID 24 (A): 0.623 -0.002 ----- 0.978 0.013 0.997 RESID 25 (D): -2.507 -0.026 ----- 1.002 -0.278 -0.208 RESID 26 (L): -0.123 -0.085 ----- 0.308 0.151 0.204 RESID 27 (V): -1.608 -0.273 ----- 0.298 0.026 0.086 RESID 28 (R): -2.732 0.502 ----- 0.653 -0.035 -0.507 RESID 29 (A): 0.823 0.203 ----- 0.194 -0.634 -0.359 RESID 30 (V): -7.368 0.430 ----- -0.746 -1.127 -0.193 RESID 31 (D): -3.863 0.044 ----- 0.500 -0.444 -0.132 RESID 32 (L): -1.977 0.253 ----- -1.531 2.835 0.051 RESID 33 (S): -1.643 ----- ----- ----- ----- 0.500 RESID 34 (P): ----- -0.471 ----- ----- ----- ----- RESID 35 (H): -5.977 0.114 ----- 0.625 -1.457 -0.171 RESID 36 (E): 0.865 0.561 ----- -1.256 3.568 -0.084 RESID 37 (V): -2.634 0.861 ----- -1.399 1.784 -0.471 RESID 38 (T): -4.037 -0.077 ----- -0.177 3.200 0.092 RESID 39 (V): 5.123 -0.300 ----- 1.787 -1.277 0.735 RESID 40 (L): -2.396 0.228 ----- 0.095 1.818 0.921 RESID 41 (V): 2.344 0.038 ----- 1.339 0.836 0.453 RESID 42 (D): 1.628 -0.205 ----- ----- ----- 0.555 RESID 44 (R): 2.015 0.278 ----- ----- ----- 0.588 RESID 47 (P): ----- ----- ----- -0.369 1.622 ----- RESID 48 (E): -2.715 0.088 ----- 0.941 -1.385 0.499 RESID 49 (D): -3.173 0.191 ----- -0.678 -0.854 0.106 RESID 50 (Q): 1.940 0.434 ----- ----- ----- -0.483 RESID 51 (S): ----- -0.094 ----- 0.292 0.808 -0.017 RESID 52 (V): -1.841 -0.914 ----- 1.415 -1.341 -0.574 RESID 53 (E): 4.959 0.569 ----- -2.028 1.938 -0.763 RESID 54 (V): -1.520 0.562 ----- -0.256 1.855 -0.457 RESID 55 (D): -6.063 ----- ----- 1.054 -2.689 -0.157 RESID 56 (R): -2.190 0.996 ----- 0.027 1.716 -1.055 RESID 57 (V): -3.000 ----- ----- 0.095 0.027 0.324 RESID 58 (K): 0.509 0.918 ----- 0.671 2.472 0.316 RESID 59 (V): 1.990 -0.579 ----- 2.049 1.241 1.410 RESID 60 (L): 0.740 0.186 ----- -1.727 1.788 0.785 RESID 61 (R): 0.769 ----- ----- ----- ----- 0.342 RESID 63 (I): ----- -0.054 ----- -0.399 -0.444 ----- RESID 64 (K): -1.990 -0.196 ----- 0.897 -1.543 0.019 RESID 65 (G): -2.412 ----- ----- 0.768 ----- -0.221 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 54 Average Difference: -0.107 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 57 Average Difference: -0.145 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 50 Average Difference: -0.301 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 48 Average Difference: -0.385 +/- 1.503 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 55 Average Difference: -0.169 +/- 0.552 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.977 5.187 RESID 2 (N): HA 5.513 5.513 4.876 0.637 RESID 2 (N): CA 52.999 52.999 52.729 0.270 RESID 2 (N): CB 39.634 39.634 39.865 -0.231 RESID 2 (N): H 8.971 8.971 7.978 0.993 RESID 3 (V): N 124.563 124.563 122.091 2.472 RESID 3 (V): HA 4.355 4.355 4.381 -0.026 RESID 3 (V): CA 61.075 61.075 59.551 1.524 RESID 3 (V): CB 35.355 35.355 34.560 0.795 RESID 3 (V): H 9.224 9.224 9.051 0.173 RESID 4 (T): N 124.879 124.879 122.984 1.895 RESID 4 (T): HA 4.614 4.614 4.269 0.345 RESID 4 (T): CA 64.242 64.242 63.438 0.804 RESID 4 (T): CB 69.615 69.615 68.201 1.414 RESID 4 (T): H 8.689 8.689 8.613 0.076 RESID 5 (V): N 129.059 129.059 121.793 7.266 RESID 5 (V): HA 4.272 4.272 4.812 -0.540 RESID 5 (V): CA 61.607 61.607 59.676 1.931 RESID 5 (V): CB 32.524 32.524 34.834 -2.310 RESID 5 (V): H 9.445 9.445 8.239 1.206 RESID 6 (E): N 129.140 129.140 125.459 3.681 RESID 6 (E): HA 4.757 4.757 4.363 0.394 RESID 6 (E): CA 54.970 54.970 55.500 -0.530 RESID 6 (E): CB 30.817 30.817 30.788 0.029 RESID 6 (E): H 8.490 8.490 8.431 0.059 RESID 7 (V): N 129.123 129.123 126.441 2.682 RESID 7 (V): HA 4.583 4.583 4.115 0.468 RESID 7 (V): CA 62.528 62.528 60.888 1.640 RESID 7 (V): CB 30.183 30.183 32.202 -2.019 RESID 7 (V): H 8.340 8.340 8.357 -0.017 RESID 8 (V): N 129.891 129.891 126.191 3.700 RESID 8 (V): HA 3.670 3.670 3.958 -0.287 RESID 8 (V): CA 66.458 66.458 63.276 3.182 RESID 8 (V): CB 31.234 31.234 30.413 0.821 RESID 8 (V): H 8.609 8.609 8.172 0.437 RESID 9 (G): N 116.667 116.667 118.034 -1.367 RESID 9 (G): H 9.128 9.128 8.901 0.227 RESID 11 (E): HA 4.622 4.622 4.147 0.475 RESID 12 (T): N 120.374 120.374 115.723 4.651 RESID 12 (T): HA 5.353 5.353 4.477 0.876 RESID 12 (T): CA 62.307 62.307 62.368 -0.061 RESID 12 (T): CB 70.669 70.669 69.567 1.102 RESID 12 (T): H 8.876 8.876 8.325 0.551 RESID 13 (S): N 122.186 122.186 120.358 1.828 RESID 13 (S): HA 4.887 4.887 4.914 -0.027 RESID 13 (S): CA 57.740 57.740 57.208 0.532 RESID 13 (S): CB 66.716 66.716 66.006 0.710 RESID 13 (S): H 8.850 8.850 8.364 0.486 RESID 14 (E): N 122.958 122.958 121.023 1.935 RESID 14 (E): HA 5.042 5.042 4.903 0.139 RESID 14 (E): CA 55.686 55.686 55.023 0.663 RESID 14 (E): CB 30.487 30.487 30.639 -0.152 RESID 14 (E): H 8.639 8.639 8.484 0.155 RESID 15 (V): N 123.906 123.906 117.149 6.757 RESID 15 (V): HA 4.472 4.472 4.129 0.343 RESID 15 (V): CA 60.589 60.589 59.161 1.428 RESID 15 (V): CB 35.210 35.210 34.807 0.403 RESID 15 (V): H 9.120 9.120 8.693 0.427 RESID 16 (A): N 126.922 126.922 128.450 -1.528 RESID 16 (A): HA 5.251 5.251 4.988 0.263 RESID 16 (A): CA 51.060 51.060 51.572 -0.512 RESID 16 (A): CB 19.434 19.434 19.571 -0.137 RESID 16 (A): H 8.322 8.322 7.065 1.257 RESID 17 (V): N 118.038 118.038 119.661 -1.623 RESID 17 (V): HA 4.545 4.545 4.524 0.021 RESID 17 (V): CA 59.556 59.556 59.251 0.305 RESID 17 (V): CB 35.224 35.224 34.773 0.451 RESID 17 (V): H 8.551 8.551 7.750 0.801 RESID 18 (D): N 123.842 123.842 121.641 2.201 RESID 18 (D): HA 4.610 4.610 4.562 0.048 RESID 18 (D): CA 54.590 54.590 57.637 -3.047 RESID 18 (D): CB 41.800 41.800 40.948 0.852 RESID 18 (D): H 8.572 8.572 8.821 -0.249 RESID 19 (D): N 120.245 120.245 120.146 0.099 RESID 19 (D): HA 4.408 4.408 4.335 0.073 RESID 19 (D): H 8.672 8.672 8.266 0.406 RESID 20 (D): N 116.964 116.964 117.529 -0.565 RESID 20 (D): HA 4.760 4.760 4.509 0.251 RESID 20 (D): CA 53.544 53.544 55.749 -2.205 RESID 20 (D): CB 39.934 39.934 40.808 -0.874 RESID 20 (D): H 8.303 8.303 8.213 0.090 RESID 21 (G): N 109.011 109.011 107.659 1.352 RESID 21 (G): CA 45.504 45.504 45.569 -0.065 RESID 21 (G): H 8.075 8.075 8.060 0.015 RESID 22 (T): N 112.343 112.343 113.237 -0.894 RESID 22 (T): HA 5.032 5.032 4.650 0.382 RESID 22 (T): CA 60.276 60.276 59.979 0.297 RESID 22 (T): CB 73.687 73.687 70.690 2.997 RESID 22 (T): H 9.061 9.061 7.442 1.619 RESID 23 (Y): N 118.473 118.473 121.161 -2.688 RESID 23 (Y): HA 4.038 4.038 4.126 -0.088 RESID 23 (Y): CA 64.560 64.560 61.329 3.231 RESID 23 (Y): CB 37.257 37.257 37.144 0.113 RESID 23 (Y): H 7.916 7.916 8.772 -0.856 RESID 24 (A): N 121.801 121.801 120.230 1.571 RESID 24 (A): HA 3.945 3.945 3.939 0.006 RESID 24 (A): CA 55.858 55.858 55.197 0.661 RESID 24 (A): CB 17.968 17.968 18.109 -0.141 RESID 24 (A): H 9.102 9.102 8.570 0.532 RESID 25 (D): N 116.991 116.991 119.117 -2.126 RESID 25 (D): HA 4.362 4.362 4.421 -0.059 RESID 25 (D): CA 58.006 58.006 56.962 1.044 RESID 25 (D): CB 40.541 40.541 40.612 -0.071 RESID 25 (D): H 7.607 7.607 7.817 -0.210 RESID 26 (L): N 120.211 120.211 120.537 -0.326 RESID 26 (L): HA 3.921 3.921 4.026 -0.105 RESID 26 (L): CA 58.069 58.069 57.661 0.408 RESID 26 (L): CB 41.547 41.547 41.976 -0.429 RESID 26 (L): H 7.668 7.668 7.255 0.413 RESID 27 (V): N 116.006 116.006 117.411 -1.405 RESID 27 (V): HA 3.400 3.400 3.646 -0.246 RESID 27 (V): CA 66.477 66.477 66.121 0.356 RESID 27 (V): CB 31.539 31.539 31.038 0.501 RESID 27 (V): H 7.520 7.520 7.638 -0.118 RESID 28 (R): N 117.996 117.996 121.076 -3.080 RESID 28 (R): HA 4.461 4.461 4.025 0.436 RESID 28 (R): CA 59.874 59.874 59.117 0.757 RESID 28 (R): CB 30.034 30.034 30.068 -0.034 RESID 28 (R): H 8.112 8.112 8.615 -0.503 RESID 29 (A): N 122.020 122.020 121.647 0.373 RESID 29 (A): HA 4.326 4.326 4.139 0.187 RESID 29 (A): CA 54.705 54.705 54.451 0.254 RESID 29 (A): CB 18.131 18.131 18.695 -0.564 RESID 29 (A): H 7.834 7.834 8.231 -0.397 RESID 30 (V): N 110.431 110.431 116.857 -6.426 RESID 30 (V): HA 4.594 4.594 4.079 0.515 RESID 30 (V): CA 60.736 60.736 62.262 -1.526 RESID 30 (V): CB 29.817 29.817 31.575 -1.758 RESID 30 (V): H 7.280 7.280 7.367 -0.087 RESID 31 (D): N 115.229 115.229 119.211 -3.982 RESID 31 (D): HA 4.341 4.341 4.308 0.033 RESID 31 (D): CA 55.976 55.976 55.552 0.424 RESID 31 (D): CB 38.855 38.855 39.312 -0.457 RESID 31 (D): H 7.900 7.900 8.102 -0.202 RESID 32 (L): N 117.843 117.843 118.141 -0.298 RESID 32 (L): HA 4.754 4.754 4.494 0.260 RESID 32 (L): CA 53.230 53.230 53.405 -0.175 RESID 32 (L): CB 45.435 45.435 42.289 3.146 RESID 32 (L): H 7.600 7.600 7.297 0.303 RESID 33 (S): N 115.585 115.585 117.001 -1.416 RESID 33 (S): H 8.563 8.563 7.818 0.745 RESID 34 (P): HA 4.111 4.111 4.384 -0.273 RESID 35 (H): N 111.495 111.495 115.668 -4.173 RESID 35 (H): HA 4.738 4.738 4.607 0.131 RESID 35 (H): CA 57.336 57.336 55.324 2.012 RESID 35 (H): CB 29.368 29.368 29.623 -0.255 RESID 35 (H): H 7.914 7.914 7.840 0.074 RESID 36 (E): N 117.450 117.450 120.009 -2.559 RESID 36 (E): HA 4.543 4.543 3.910 0.633 RESID 36 (E): CA 55.664 55.664 56.787 -1.123 RESID 36 (E): CB 30.997 30.997 28.389 2.608 RESID 36 (E): H 7.849 7.849 7.716 0.133 RESID 37 (V): N 111.225 111.225 114.675 -3.450 RESID 37 (V): HA 5.400 5.400 4.579 0.821 RESID 37 (V): CA 58.791 58.791 59.856 -1.065 RESID 37 (V): CB 35.934 35.934 35.069 0.865 RESID 37 (V): H 7.300 7.300 7.501 -0.201 RESID 38 (T): N 116.433 116.433 117.996 -1.563 RESID 38 (T): HA 4.487 4.487 4.561 -0.074 RESID 38 (T): CA 62.232 62.232 62.010 0.222 RESID 38 (T): CB 72.007 72.007 69.400 2.607 RESID 38 (T): H 8.798 8.798 8.704 0.094 RESID 39 (V): N 128.311 128.311 121.385 6.926 RESID 39 (V): HA 4.434 4.434 4.619 -0.185 RESID 39 (V): CA 62.264 62.264 60.655 1.609 RESID 39 (V): CB 31.356 31.356 32.655 -1.299 RESID 39 (V): H 9.239 9.239 8.394 0.845 RESID 40 (L): N 125.021 125.021 126.675 -1.654 RESID 40 (L): HA 4.868 4.868 4.664 0.204 RESID 40 (L): CA 53.485 53.485 53.089 0.396 RESID 40 (L): CB 45.310 45.310 44.225 1.085 RESID 40 (L): H 9.279 9.279 8.442 0.837 RESID 41 (V): N 123.055 123.055 122.240 0.815 RESID 41 (V): HA 4.236 4.236 4.235 0.001 RESID 41 (V): CA 62.256 62.256 60.654 1.602 RESID 41 (V): CB 34.130 34.130 32.827 1.303 RESID 41 (V): H 8.815 8.815 8.292 0.523 RESID 42 (D): N 129.451 129.451 129.417 0.034 RESID 42 (D): HA 4.293 4.293 4.533 -0.240 RESID 42 (D): H 9.288 9.288 8.781 0.507 RESID 44 (R): N 121.162 121.162 120.405 0.757 RESID 44 (R): HA 4.981 4.981 4.676 0.305 RESID 44 (R): H 7.889 7.889 7.413 0.476 RESID 47 (P): CA 62.738 62.738 62.636 0.102 RESID 47 (P): CB 32.266 32.266 30.192 2.074 RESID 48 (E): N 120.263 120.263 120.390 -0.127 RESID 48 (E): HA 4.142 4.142 4.100 0.042 RESID 48 (E): CA 59.506 59.506 58.650 0.856 RESID 48 (E): CB 28.180 28.180 29.561 -1.381 RESID 48 (E): H 8.871 8.871 8.205 0.666 RESID 49 (D): N 114.551 114.551 118.055 -3.504 RESID 49 (D): HA 4.829 4.829 4.768 0.061 RESID 49 (D): CA 53.517 53.517 54.166 -0.649 RESID 49 (D): CB 40.100 40.100 40.332 -0.232 RESID 49 (D): H 8.283 8.283 8.381 -0.098 RESID 50 (Q): N 119.954 119.954 119.542 0.412 RESID 50 (Q): HA 4.431 4.431 4.536 -0.105 RESID 50 (Q): H 7.585 7.585 7.392 0.193 RESID 51 (S): HA 4.223 4.223 4.614 -0.391 RESID 51 (S): CA 59.388 59.388 58.123 1.265 RESID 51 (S): CB 63.959 63.959 63.947 0.013 RESID 51 (S): H 8.312 8.312 8.764 -0.452 RESID 52 (V): N 122.000 122.000 120.095 1.905 RESID 52 (V): HA 2.912 2.912 4.192 -1.280 RESID 52 (V): CA 64.426 64.426 61.850 2.576 RESID 52 (V): CB 30.788 30.788 34.203 -3.415 RESID 52 (V): H 7.661 7.661 7.602 0.059 RESID 53 (E): N 124.531 124.531 124.140 0.391 RESID 53 (E): HA 4.665 4.665 4.071 0.594 RESID 53 (E): CA 56.131 56.131 58.188 -2.057 RESID 53 (E): CB 32.251 32.251 29.956 2.296 RESID 53 (E): H 7.702 7.702 8.740 -1.038 RESID 54 (V): N 111.511 111.511 117.588 -6.077 RESID 54 (V): HA 4.861 4.861 4.228 0.633 RESID 54 (V): CA 60.009 60.009 61.534 -1.525 RESID 54 (V): CB 35.722 35.722 33.654 2.068 RESID 54 (V): H 7.045 7.045 7.622 -0.577 RESID 55 (D): N 114.847 114.847 121.292 -6.445 RESID 55 (D): CA 53.901 53.901 53.547 0.354 RESID 55 (D): CB 41.231 41.231 43.522 -2.291 RESID 55 (D): H 8.116 8.116 8.315 -0.199 RESID 56 (R): N 120.611 120.611 124.842 -4.231 RESID 56 (R): HA 5.526 5.526 4.470 1.056 RESID 56 (R): CA 55.803 55.803 56.127 -0.324 RESID 56 (R): CB 32.567 32.567 30.811 1.756 RESID 56 (R): H 7.307 7.307 8.530 -1.223 RESID 57 (V): N 116.213 116.213 119.565 -3.352 RESID 57 (V): CA 59.549 59.549 59.558 -0.009 RESID 57 (V): CB 35.775 35.775 35.590 0.186 RESID 57 (V): H 8.597 8.597 8.309 0.288 RESID 58 (K): N 121.254 121.254 120.178 1.076 RESID 58 (K): HA 5.452 5.452 4.559 0.893 RESID 58 (K): CA 55.229 55.229 53.722 1.507 RESID 58 (K): CB 36.265 36.265 33.798 2.467 RESID 58 (K): H 8.196 8.196 7.851 0.345 RESID 59 (V): N 122.110 122.110 119.305 2.805 RESID 59 (V): HA 4.666 4.666 5.253 -0.587 RESID 59 (V): CA 61.582 61.582 60.216 1.366 RESID 59 (V): CB 34.223 34.223 33.702 0.521 RESID 59 (V): H 9.271 9.271 7.848 1.423 RESID 60 (L): N 128.324 128.324 125.966 2.358 RESID 60 (L): HA 4.803 4.803 4.692 0.111 RESID 60 (L): CA 53.189 53.189 54.099 -0.910 RESID 60 (L): CB 44.412 44.412 44.193 0.219 RESID 60 (L): H 9.083 9.083 8.113 0.970 RESID 61 (R): N 124.518 124.518 125.869 -1.351 RESID 61 (R): H 8.984 8.984 8.460 0.524 RESID 63 (I): HA 4.214 4.214 4.329 -0.115 RESID 63 (I): CA 60.904 60.904 60.411 0.493 RESID 63 (I): CB 38.733 38.733 39.649 -0.916 RESID 64 (K): N 126.091 126.091 127.635 -1.544 RESID 64 (K): HA 4.332 4.332 4.544 -0.212 RESID 64 (K): CA 56.789 56.789 56.065 0.724 RESID 64 (K): CB 32.678 32.678 33.778 -1.099 RESID 64 (K): H 8.536 8.536 8.458 0.078 RESID 65 (G): N 111.050 111.050 110.747 0.303 RESID 65 (G): CA 45.511 45.511 45.249 0.262 RESID 65 (G): H 8.549 8.549 8.563 -0.014 N HA C CA CB H RESID 3 (V): 2.472 -0.026 ----- 1.524 0.795 0.173 RESID 4 (T): 1.895 0.345 ----- 0.804 1.414 0.076 RESID 5 (V): 7.266 -0.540 ----- 1.931 -2.310 1.206 RESID 6 (E): 3.681 0.394 ----- -0.530 0.029 0.059 RESID 7 (V): 2.682 0.468 ----- 1.640 -2.019 -0.017 RESID 8 (V): 3.700 -0.287 ----- 3.182 0.821 0.437 RESID 9 (G): -1.367 ----- ----- ----- ----- 0.227 RESID 11 (E): ----- 0.475 ----- ----- ----- ----- RESID 12 (T): 4.651 0.876 ----- -0.061 1.102 0.551 RESID 13 (S): 1.828 -0.027 ----- 0.532 0.710 0.486 RESID 14 (E): 1.935 0.139 ----- 0.663 -0.152 0.155 RESID 15 (V): 6.757 0.343 ----- 1.428 0.403 0.427 RESID 16 (A): -1.528 0.263 ----- -0.512 -0.137 1.257 RESID 17 (V): -1.623 0.021 ----- 0.305 0.451 0.801 RESID 18 (D): 2.201 0.048 ----- -3.047 0.852 -0.249 RESID 19 (D): 0.099 0.073 ----- ----- ----- 0.406 RESID 20 (D): -0.565 0.251 ----- -2.205 -0.874 0.090 RESID 21 (G): 1.352 ----- ----- -0.065 ----- 0.015 RESID 22 (T): -0.894 0.382 ----- 0.297 2.997 1.619 RESID 23 (Y): -2.688 -0.088 ----- 3.231 0.113 -0.856 RESID 24 (A): 1.571 0.006 ----- 0.661 -0.141 0.532 RESID 25 (D): -2.126 -0.059 ----- 1.044 -0.071 -0.210 RESID 26 (L): -0.326 -0.105 ----- 0.408 -0.429 0.413 RESID 27 (V): -1.405 -0.246 ----- 0.356 0.501 -0.118 RESID 28 (R): -3.080 0.436 ----- 0.757 -0.034 -0.503 RESID 29 (A): 0.373 0.187 ----- 0.254 -0.564 -0.397 RESID 30 (V): -6.426 0.515 ----- -1.526 -1.758 -0.087 RESID 31 (D): -3.982 0.033 ----- 0.424 -0.457 -0.202 RESID 32 (L): -0.298 0.260 ----- -0.175 3.146 0.303 RESID 33 (S): -1.416 ----- ----- ----- ----- 0.745 RESID 34 (P): ----- -0.273 ----- ----- ----- ----- RESID 35 (H): -4.173 0.131 ----- 2.012 -0.255 0.074 RESID 36 (E): -2.559 0.633 ----- -1.123 2.608 0.133 RESID 37 (V): -3.450 0.821 ----- -1.065 0.865 -0.201 RESID 38 (T): -1.563 -0.074 ----- 0.222 2.607 0.094 RESID 39 (V): 6.926 -0.185 ----- 1.609 -1.299 0.845 RESID 40 (L): -1.654 0.204 ----- 0.396 1.085 0.837 RESID 41 (V): 0.815 0.001 ----- 1.602 1.303 0.523 RESID 42 (D): 0.034 -0.240 ----- ----- ----- 0.507 RESID 44 (R): 0.757 0.305 ----- ----- ----- 0.476 RESID 47 (P): ----- ----- ----- 0.102 2.074 ----- RESID 48 (E): -0.127 0.042 ----- 0.856 -1.381 0.666 RESID 49 (D): -3.504 0.061 ----- -0.649 -0.232 -0.098 RESID 50 (Q): 0.412 -0.105 ----- ----- ----- 0.193 RESID 51 (S): ----- -0.391 ----- 1.265 0.013 -0.452 RESID 52 (V): 1.905 -1.280 ----- 2.576 -3.415 0.059 RESID 53 (E): 0.391 0.594 ----- -2.057 2.296 -1.038 RESID 54 (V): -6.077 0.633 ----- -1.525 2.068 -0.577 RESID 55 (D): -6.445 ----- ----- 0.354 -2.291 -0.199 RESID 56 (R): -4.231 1.056 ----- -0.324 1.756 -1.223 RESID 57 (V): -3.352 ----- ----- -0.009 0.186 0.288 RESID 58 (K): 1.076 0.893 ----- 1.507 2.467 0.345 RESID 59 (V): 2.805 -0.587 ----- 1.366 0.521 1.423 RESID 60 (L): 2.358 0.111 ----- -0.910 0.219 0.970 RESID 61 (R): -1.351 ----- ----- ----- ----- 0.524 RESID 63 (I): ----- -0.115 ----- 0.493 -0.916 ----- RESID 64 (K): -1.544 -0.212 ----- 0.724 -1.099 0.078 RESID 65 (G): 0.303 ----- ----- 0.262 ----- -0.014 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 54 Average Difference: 0.043 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 57 Average Difference: -0.131 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 50 Average Difference: -0.385 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 48 Average Difference: -0.278 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 55 Average Difference: -0.228 +/- 0.567 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 119.707 4.457 RESID 2 (N): HA 5.513 5.513 5.188 0.325 RESID 2 (N): CA 52.999 52.999 53.008 -0.009 RESID 2 (N): CB 39.634 39.634 39.623 0.011 RESID 2 (N): H 8.971 8.971 8.504 0.467 RESID 3 (V): N 124.563 124.563 118.861 5.702 RESID 3 (V): HA 4.355 4.355 4.483 -0.128 RESID 3 (V): CA 61.075 61.075 59.735 1.340 RESID 3 (V): CB 35.355 35.355 33.562 1.793 RESID 3 (V): H 9.224 9.224 9.040 0.184 RESID 4 (T): N 124.879 124.879 122.731 2.148 RESID 4 (T): HA 4.614 4.614 4.509 0.105 RESID 4 (T): CA 64.242 64.242 63.870 0.372 RESID 4 (T): CB 69.615 69.615 68.044 1.571 RESID 4 (T): H 8.689 8.689 8.536 0.153 RESID 5 (V): N 129.059 129.059 121.355 7.704 RESID 5 (V): HA 4.272 4.272 4.927 -0.655 RESID 5 (V): CA 61.607 61.607 59.011 2.596 RESID 5 (V): CB 32.524 32.524 34.665 -2.141 RESID 5 (V): H 9.445 9.445 8.978 0.467 RESID 6 (E): N 129.140 129.140 125.736 3.404 RESID 6 (E): HA 4.757 4.757 4.464 0.293 RESID 6 (E): CA 54.970 54.970 55.569 -0.599 RESID 6 (E): CB 30.817 30.817 30.500 0.317 RESID 6 (E): H 8.490 8.490 8.440 0.050 RESID 7 (V): N 129.123 129.123 126.851 2.272 RESID 7 (V): HA 4.583 4.583 4.386 0.197 RESID 7 (V): CA 62.528 62.528 60.683 1.845 RESID 7 (V): CB 30.183 30.183 32.763 -2.580 RESID 7 (V): H 8.340 8.340 8.242 0.098 RESID 8 (V): N 129.891 129.891 123.833 6.058 RESID 8 (V): HA 3.670 3.670 4.019 -0.349 RESID 8 (V): CA 66.458 66.458 63.191 3.267 RESID 8 (V): CB 31.234 31.234 31.117 0.116 RESID 8 (V): H 8.609 8.609 7.797 0.812 RESID 9 (G): N 116.667 116.667 116.214 0.453 RESID 9 (G): H 9.128 9.128 8.635 0.493 RESID 11 (E): HA 4.622 4.622 4.151 0.471 RESID 12 (T): N 120.374 120.374 113.011 7.363 RESID 12 (T): HA 5.353 5.353 4.796 0.557 RESID 12 (T): CA 62.307 62.307 61.357 0.950 RESID 12 (T): CB 70.669 70.669 70.524 0.145 RESID 12 (T): H 8.876 8.876 7.771 1.105 RESID 13 (S): N 122.186 122.186 119.162 3.024 RESID 13 (S): HA 4.887 4.887 4.742 0.145 RESID 13 (S): CA 57.740 57.740 56.489 1.251 RESID 13 (S): CB 66.716 66.716 64.772 1.944 RESID 13 (S): H 8.850 8.850 8.648 0.202 RESID 14 (E): N 122.958 122.958 123.005 -0.047 RESID 14 (E): HA 5.042 5.042 5.320 -0.278 RESID 14 (E): CA 55.686 55.686 55.015 0.671 RESID 14 (E): CB 30.487 30.487 33.326 -2.839 RESID 14 (E): H 8.639 8.639 8.438 0.201 RESID 15 (V): N 123.906 123.906 121.805 2.101 RESID 15 (V): HA 4.472 4.472 4.497 -0.025 RESID 15 (V): CA 60.589 60.589 59.182 1.407 RESID 15 (V): CB 35.210 35.210 35.785 -0.575 RESID 15 (V): H 9.120 9.120 8.948 0.172 RESID 16 (A): N 126.922 126.922 129.386 -2.464 RESID 16 (A): HA 5.251 5.251 4.602 0.649 RESID 16 (A): CA 51.060 51.060 51.530 -0.470 RESID 16 (A): CB 19.434 19.434 19.020 0.414 RESID 16 (A): H 8.322 8.322 8.490 -0.168 RESID 17 (V): N 118.038 118.038 120.280 -2.242 RESID 17 (V): HA 4.545 4.545 4.515 0.030 RESID 17 (V): CA 59.556 59.556 59.605 -0.049 RESID 17 (V): CB 35.224 35.224 35.096 0.128 RESID 17 (V): H 8.551 8.551 7.629 0.922 RESID 18 (D): N 123.842 123.842 120.650 3.192 RESID 18 (D): HA 4.610 4.610 5.008 -0.398 RESID 18 (D): CA 54.590 54.590 56.739 -2.149 RESID 18 (D): CB 41.800 41.800 40.737 1.063 RESID 18 (D): H 8.572 8.572 8.642 -0.070 RESID 19 (D): N 120.245 120.245 117.506 2.739 RESID 19 (D): HA 4.408 4.408 4.318 0.090 RESID 19 (D): H 8.672 8.672 8.508 0.164 RESID 20 (D): N 116.964 116.964 117.392 -0.428 RESID 20 (D): HA 4.760 4.760 4.525 0.235 RESID 20 (D): CA 53.544 53.544 56.287 -2.743 RESID 20 (D): CB 39.934 39.934 41.040 -1.106 RESID 20 (D): H 8.303 8.303 8.273 0.030 RESID 21 (G): N 109.011 109.011 106.950 2.061 RESID 21 (G): CA 45.504 45.504 45.394 0.110 RESID 21 (G): H 8.075 8.075 8.551 -0.476 RESID 22 (T): N 112.343 112.343 112.257 0.086 RESID 22 (T): HA 5.032 5.032 4.586 0.446 RESID 22 (T): CA 60.276 60.276 59.883 0.393 RESID 22 (T): CB 73.687 73.687 70.773 2.914 RESID 22 (T): H 9.061 9.061 7.545 1.516 RESID 23 (Y): N 118.473 118.473 120.828 -2.355 RESID 23 (Y): HA 4.038 4.038 4.113 -0.075 RESID 23 (Y): CA 64.560 64.560 61.315 3.245 RESID 23 (Y): CB 37.257 37.257 37.070 0.187 RESID 23 (Y): H 7.916 7.916 8.827 -0.911 RESID 24 (A): N 121.801 121.801 121.354 0.447 RESID 24 (A): HA 3.945 3.945 3.781 0.164 RESID 24 (A): CA 55.858 55.858 54.179 1.679 RESID 24 (A): CB 17.968 17.968 17.697 0.271 RESID 24 (A): H 9.102 9.102 7.268 1.834 RESID 25 (D): N 116.991 116.991 119.005 -2.014 RESID 25 (D): HA 4.362 4.362 4.341 0.021 RESID 25 (D): CA 58.006 58.006 57.041 0.965 RESID 25 (D): CB 40.541 40.541 40.618 -0.077 RESID 25 (D): H 7.607 7.607 7.427 0.180 RESID 26 (L): N 120.211 120.211 119.368 0.843 RESID 26 (L): HA 3.921 3.921 4.049 -0.128 RESID 26 (L): CA 58.069 58.069 57.987 0.082 RESID 26 (L): CB 41.547 41.547 41.596 -0.049 RESID 26 (L): H 7.668 7.668 7.397 0.271 RESID 27 (V): N 116.006 116.006 117.481 -1.475 RESID 27 (V): HA 3.400 3.400 3.713 -0.313 RESID 27 (V): CA 66.477 66.477 66.087 0.390 RESID 27 (V): CB 31.539 31.539 31.221 0.318 RESID 27 (V): H 7.520 7.520 7.154 0.366 RESID 28 (R): N 117.996 117.996 120.818 -2.822 RESID 28 (R): HA 4.461 4.461 4.028 0.433 RESID 28 (R): CA 59.874 59.874 58.914 0.960 RESID 28 (R): CB 30.034 30.034 29.954 0.080 RESID 28 (R): H 8.112 8.112 8.073 0.039 RESID 29 (A): N 122.020 122.020 121.065 0.955 RESID 29 (A): HA 4.326 4.326 4.132 0.194 RESID 29 (A): CA 54.705 54.705 54.422 0.283 RESID 29 (A): CB 18.131 18.131 18.740 -0.609 RESID 29 (A): H 7.834 7.834 8.326 -0.492 RESID 30 (V): N 110.431 110.431 116.032 -5.601 RESID 30 (V): HA 4.594 4.594 4.181 0.413 RESID 30 (V): CA 60.736 60.736 61.516 -0.780 RESID 30 (V): CB 29.817 29.817 30.700 -0.883 RESID 30 (V): H 7.280 7.280 7.373 -0.093 RESID 31 (D): N 115.229 115.229 118.158 -2.929 RESID 31 (D): HA 4.341 4.341 4.295 0.046 RESID 31 (D): CA 55.976 55.976 55.467 0.509 RESID 31 (D): CB 38.855 38.855 39.096 -0.241 RESID 31 (D): H 7.900 7.900 8.071 -0.171 RESID 32 (L): N 117.843 117.843 120.729 -2.886 RESID 32 (L): HA 4.754 4.754 4.521 0.233 RESID 32 (L): CA 53.230 53.230 54.653 -1.423 RESID 32 (L): CB 45.435 45.435 42.719 2.716 RESID 32 (L): H 7.600 7.600 7.507 0.093 RESID 33 (S): N 115.585 115.585 115.064 0.521 RESID 33 (S): H 8.563 8.563 7.835 0.728 RESID 34 (P): HA 4.111 4.111 4.409 -0.298 RESID 35 (H): N 111.495 111.495 117.959 -6.464 RESID 35 (H): HA 4.738 4.738 4.483 0.255 RESID 35 (H): CA 57.336 57.336 56.953 0.383 RESID 35 (H): CB 29.368 29.368 29.804 -0.436 RESID 35 (H): H 7.914 7.914 7.853 0.061 RESID 36 (E): N 117.450 117.450 117.098 0.352 RESID 36 (E): HA 4.543 4.543 4.037 0.506 RESID 36 (E): CA 55.664 55.664 56.620 -0.956 RESID 36 (E): CB 30.997 30.997 28.796 2.201 RESID 36 (E): H 7.849 7.849 8.364 -0.515 RESID 37 (V): N 111.225 111.225 114.501 -3.276 RESID 37 (V): HA 5.400 5.400 4.513 0.887 RESID 37 (V): CA 58.791 58.791 60.482 -1.691 RESID 37 (V): CB 35.934 35.934 34.016 1.918 RESID 37 (V): H 7.300 7.300 7.621 -0.321 RESID 38 (T): N 116.433 116.433 121.529 -5.096 RESID 38 (T): HA 4.487 4.487 4.572 -0.085 RESID 38 (T): CA 62.232 62.232 62.188 0.044 RESID 38 (T): CB 72.007 72.007 69.245 2.762 RESID 38 (T): H 8.798 8.798 8.713 0.085 RESID 39 (V): N 128.311 128.311 123.874 4.437 RESID 39 (V): HA 4.434 4.434 4.397 0.037 RESID 39 (V): CA 62.264 62.264 61.396 0.868 RESID 39 (V): CB 31.356 31.356 32.386 -1.030 RESID 39 (V): H 9.239 9.239 8.451 0.788 RESID 40 (L): N 125.021 125.021 127.917 -2.896 RESID 40 (L): HA 4.868 4.868 4.657 0.211 RESID 40 (L): CA 53.485 53.485 53.831 -0.346 RESID 40 (L): CB 45.310 45.310 44.426 0.884 RESID 40 (L): H 9.279 9.279 8.572 0.707 RESID 41 (V): N 123.055 123.055 121.049 2.006 RESID 41 (V): HA 4.236 4.236 4.223 0.013 RESID 41 (V): CA 62.256 62.256 60.730 1.526 RESID 41 (V): CB 34.130 34.130 32.912 1.218 RESID 41 (V): H 8.815 8.815 8.347 0.468 RESID 42 (D): N 129.451 129.451 125.518 3.933 RESID 42 (D): HA 4.293 4.293 4.545 -0.252 RESID 42 (D): H 9.288 9.288 8.719 0.569 RESID 44 (R): N 121.162 121.162 120.925 0.237 RESID 44 (R): HA 4.981 4.981 4.633 0.348 RESID 44 (R): H 7.889 7.889 7.551 0.338 RESID 47 (P): CA 62.738 62.738 62.807 -0.069 RESID 47 (P): CB 32.266 32.266 30.017 2.249 RESID 48 (E): N 120.263 120.263 121.802 -1.539 RESID 48 (E): HA 4.142 4.142 4.083 0.059 RESID 48 (E): CA 59.506 59.506 58.494 1.012 RESID 48 (E): CB 28.180 28.180 29.871 -1.691 RESID 48 (E): H 8.871 8.871 8.371 0.500 RESID 49 (D): N 114.551 114.551 117.376 -2.825 RESID 49 (D): HA 4.829 4.829 4.693 0.136 RESID 49 (D): CA 53.517 53.517 53.118 0.399 RESID 49 (D): CB 40.100 40.100 39.850 0.250 RESID 49 (D): H 8.283 8.283 8.491 -0.208 RESID 50 (Q): N 119.954 119.954 120.343 -0.389 RESID 50 (Q): HA 4.431 4.431 4.015 0.416 RESID 50 (Q): H 7.585 7.585 7.625 -0.040 RESID 51 (S): HA 4.223 4.223 4.589 -0.366 RESID 51 (S): CA 59.388 59.388 57.683 1.705 RESID 51 (S): CB 63.959 63.959 64.373 -0.414 RESID 51 (S): H 8.312 8.312 8.122 0.190 RESID 52 (V): N 122.000 122.000 122.023 -0.023 RESID 52 (V): HA 2.912 2.912 3.854 -0.942 RESID 52 (V): CA 64.426 64.426 63.635 0.791 RESID 52 (V): CB 30.788 30.788 31.877 -1.089 RESID 52 (V): H 7.661 7.661 8.844 -1.183 RESID 53 (E): N 124.531 124.531 121.595 2.936 RESID 53 (E): HA 4.665 4.665 4.007 0.658 RESID 53 (E): CA 56.131 56.131 58.064 -1.933 RESID 53 (E): CB 32.251 32.251 30.075 2.176 RESID 53 (E): H 7.702 7.702 8.595 -0.893 RESID 54 (V): N 111.511 111.511 114.174 -2.663 RESID 54 (V): HA 4.861 4.861 4.358 0.503 RESID 54 (V): CA 60.009 60.009 59.590 0.419 RESID 54 (V): CB 35.722 35.722 34.033 1.689 RESID 54 (V): H 7.045 7.045 7.549 -0.504 RESID 55 (D): N 114.847 114.847 120.283 -5.436 RESID 55 (D): CA 53.901 53.901 52.906 0.995 RESID 55 (D): CB 41.231 41.231 43.532 -2.301 RESID 55 (D): H 8.116 8.116 8.314 -0.198 RESID 56 (R): N 120.611 120.611 122.580 -1.969 RESID 56 (R): HA 5.526 5.526 4.573 0.953 RESID 56 (R): CA 55.803 55.803 55.659 0.144 RESID 56 (R): CB 32.567 32.567 31.234 1.333 RESID 56 (R): H 7.307 7.307 8.354 -1.047 RESID 57 (V): N 116.213 116.213 119.016 -2.803 RESID 57 (V): CA 59.549 59.549 59.368 0.181 RESID 57 (V): CB 35.775 35.775 35.249 0.526 RESID 57 (V): H 8.597 8.597 8.303 0.294 RESID 58 (K): N 121.254 121.254 119.566 1.688 RESID 58 (K): HA 5.452 5.452 4.664 0.788 RESID 58 (K): CA 55.229 55.229 54.655 0.574 RESID 58 (K): CB 36.265 36.265 33.707 2.558 RESID 58 (K): H 8.196 8.196 7.886 0.310 RESID 59 (V): N 122.110 122.110 120.264 1.846 RESID 59 (V): HA 4.666 4.666 5.133 -0.467 RESID 59 (V): CA 61.582 61.582 60.037 1.545 RESID 59 (V): CB 34.223 34.223 33.730 0.493 RESID 59 (V): H 9.271 9.271 7.994 1.277 RESID 60 (L): N 128.324 128.324 125.520 2.804 RESID 60 (L): HA 4.803 4.803 4.663 0.140 RESID 60 (L): CA 53.189 53.189 54.233 -1.044 RESID 60 (L): CB 44.412 44.412 43.435 0.977 RESID 60 (L): H 9.083 9.083 7.795 1.288 RESID 61 (R): N 124.518 124.518 126.421 -1.903 RESID 61 (R): H 8.984 8.984 8.770 0.214 RESID 63 (I): HA 4.214 4.214 4.491 -0.277 RESID 63 (I): CA 60.904 60.904 60.217 0.687 RESID 63 (I): CB 38.733 38.733 40.720 -1.987 RESID 64 (K): N 126.091 126.091 121.245 4.846 RESID 64 (K): HA 4.332 4.332 4.427 -0.095 RESID 64 (K): CA 56.789 56.789 56.421 0.368 RESID 64 (K): CB 32.678 32.678 33.429 -0.751 RESID 64 (K): H 8.536 8.536 8.461 0.075 RESID 65 (G): N 111.050 111.050 110.250 0.800 RESID 65 (G): CA 45.511 45.511 44.880 0.631 RESID 65 (G): H 8.549 8.549 8.803 -0.254 N HA C CA CB H RESID 3 (V): 5.702 -0.128 ----- 1.340 1.793 0.184 RESID 4 (T): 2.148 0.105 ----- 0.372 1.571 0.153 RESID 5 (V): 7.704 -0.655 ----- 2.596 -2.141 0.467 RESID 6 (E): 3.404 0.293 ----- -0.599 0.317 0.050 RESID 7 (V): 2.272 0.197 ----- 1.845 -2.580 0.098 RESID 8 (V): 6.058 -0.349 ----- 3.267 0.116 0.812 RESID 9 (G): 0.453 ----- ----- ----- ----- 0.493 RESID 11 (E): ----- 0.471 ----- ----- ----- ----- RESID 12 (T): 7.363 0.557 ----- 0.950 0.145 1.105 RESID 13 (S): 3.024 0.145 ----- 1.251 1.944 0.202 RESID 14 (E): -0.047 -0.278 ----- 0.671 -2.839 0.201 RESID 15 (V): 2.101 -0.025 ----- 1.407 -0.575 0.172 RESID 16 (A): -2.464 0.649 ----- -0.470 0.414 -0.168 RESID 17 (V): -2.242 0.030 ----- -0.049 0.128 0.922 RESID 18 (D): 3.192 -0.398 ----- -2.149 1.063 -0.070 RESID 19 (D): 2.739 0.090 ----- ----- ----- 0.164 RESID 20 (D): -0.428 0.235 ----- -2.743 -1.106 0.030 RESID 21 (G): 2.061 ----- ----- 0.110 ----- -0.476 RESID 22 (T): 0.086 0.446 ----- 0.393 2.914 1.516 RESID 23 (Y): -2.355 -0.075 ----- 3.245 0.187 -0.911 RESID 24 (A): 0.447 0.164 ----- 1.679 0.271 1.834 RESID 25 (D): -2.014 0.021 ----- 0.965 -0.077 0.180 RESID 26 (L): 0.843 -0.128 ----- 0.082 -0.049 0.271 RESID 27 (V): -1.475 -0.313 ----- 0.390 0.318 0.366 RESID 28 (R): -2.822 0.433 ----- 0.960 0.080 0.039 RESID 29 (A): 0.955 0.194 ----- 0.283 -0.609 -0.492 RESID 30 (V): -5.601 0.413 ----- -0.780 -0.883 -0.093 RESID 31 (D): -2.929 0.046 ----- 0.509 -0.241 -0.171 RESID 32 (L): -2.886 0.233 ----- -1.423 2.716 0.093 RESID 33 (S): 0.521 ----- ----- ----- ----- 0.728 RESID 34 (P): ----- -0.298 ----- ----- ----- ----- RESID 35 (H): -6.464 0.255 ----- 0.383 -0.436 0.061 RESID 36 (E): 0.352 0.506 ----- -0.956 2.201 -0.515 RESID 37 (V): -3.276 0.887 ----- -1.691 1.918 -0.321 RESID 38 (T): -5.096 -0.085 ----- 0.044 2.762 0.085 RESID 39 (V): 4.437 0.037 ----- 0.868 -1.030 0.788 RESID 40 (L): -2.896 0.211 ----- -0.346 0.884 0.707 RESID 41 (V): 2.006 0.013 ----- 1.526 1.218 0.468 RESID 42 (D): 3.933 -0.252 ----- ----- ----- 0.569 RESID 44 (R): 0.237 0.348 ----- ----- ----- 0.338 RESID 47 (P): ----- ----- ----- -0.069 2.249 ----- RESID 48 (E): -1.539 0.059 ----- 1.012 -1.691 0.500 RESID 49 (D): -2.825 0.136 ----- 0.399 0.250 -0.208 RESID 50 (Q): -0.389 0.416 ----- ----- ----- -0.040 RESID 51 (S): ----- -0.366 ----- 1.705 -0.414 0.190 RESID 52 (V): -0.023 -0.942 ----- 0.791 -1.089 -1.183 RESID 53 (E): 2.936 0.658 ----- -1.933 2.176 -0.893 RESID 54 (V): -2.663 0.503 ----- 0.419 1.689 -0.504 RESID 55 (D): -5.436 ----- ----- 0.995 -2.301 -0.198 RESID 56 (R): -1.969 0.953 ----- 0.144 1.333 -1.047 RESID 57 (V): -2.803 ----- ----- 0.181 0.526 0.294 RESID 58 (K): 1.688 0.788 ----- 0.574 2.558 0.310 RESID 59 (V): 1.846 -0.467 ----- 1.545 0.493 1.277 RESID 60 (L): 2.804 0.140 ----- -1.044 0.977 1.288 RESID 61 (R): -1.903 ----- ----- ----- ----- 0.214 RESID 63 (I): ----- -0.277 ----- 0.687 -1.987 ----- RESID 64 (K): 4.846 -0.095 ----- 0.368 -0.751 0.075 RESID 65 (G): 0.800 ----- ----- 0.631 ----- -0.254 DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 54 Average Difference: -0.349 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 57 Average Difference: -0.114 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 50 Average Difference: -0.406 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 48 Average Difference: -0.300 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 55 Average Difference: -0.185 +/- 0.597 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 117.997 6.167 RESID 2 (N): HA 5.513 5.513 4.967 0.546 RESID 2 (N): CA 52.999 52.999 53.090 -0.091 RESID 2 (N): CB 39.634 39.634 39.723 -0.089 RESID 2 (N): H 8.971 8.971 8.044 0.927 RESID 3 (V): N 124.563 124.563 118.898 5.665 RESID 3 (V): HA 4.355 4.355 4.526 -0.171 RESID 3 (V): CA 61.075 61.075 60.844 0.230 RESID 3 (V): CB 35.355 35.355 33.598 1.757 RESID 3 (V): H 9.224 9.224 9.092 0.132 RESID 4 (T): N 124.879 124.879 122.951 1.928 RESID 4 (T): HA 4.614 4.614 4.292 0.322 RESID 4 (T): CA 64.242 64.242 63.335 0.907 RESID 4 (T): CB 69.615 69.615 68.044 1.571 RESID 4 (T): H 8.689 8.689 8.565 0.124 RESID 5 (V): N 129.059 129.059 122.581 6.478 RESID 5 (V): HA 4.272 4.272 4.869 -0.597 RESID 5 (V): CA 61.607 61.607 59.005 2.602 RESID 5 (V): CB 32.524 32.524 33.911 -1.387 RESID 5 (V): H 9.445 9.445 8.921 0.524 RESID 6 (E): N 129.140 129.140 125.747 3.393 RESID 6 (E): HA 4.757 4.757 4.378 0.379 RESID 6 (E): CA 54.970 54.970 56.250 -1.280 RESID 6 (E): CB 30.817 30.817 30.326 0.490 RESID 6 (E): H 8.490 8.490 8.220 0.270 RESID 7 (V): N 129.123 129.123 125.401 3.722 RESID 7 (V): HA 4.583 4.583 4.073 0.510 RESID 7 (V): CA 62.528 62.528 60.891 1.637 RESID 7 (V): CB 30.183 30.183 32.492 -2.309 RESID 7 (V): H 8.340 8.340 8.397 -0.057 RESID 8 (V): N 129.891 129.891 127.146 2.745 RESID 8 (V): HA 3.670 3.670 3.867 -0.197 RESID 8 (V): CA 66.458 66.458 64.294 2.164 RESID 8 (V): CB 31.234 31.234 31.060 0.174 RESID 8 (V): H 8.609 8.609 8.608 0.001 RESID 9 (G): N 116.667 116.667 116.185 0.482 RESID 9 (G): H 9.128 9.128 8.486 0.642 RESID 11 (E): HA 4.622 4.622 4.148 0.474 RESID 12 (T): N 120.374 120.374 118.823 1.551 RESID 12 (T): HA 5.353 5.353 4.530 0.823 RESID 12 (T): CA 62.307 62.307 61.798 0.509 RESID 12 (T): CB 70.669 70.669 70.337 0.332 RESID 12 (T): H 8.876 8.876 8.360 0.516 RESID 13 (S): N 122.186 122.186 119.483 2.703 RESID 13 (S): HA 4.887 4.887 4.845 0.042 RESID 13 (S): CA 57.740 57.740 56.718 1.022 RESID 13 (S): CB 66.716 66.716 64.617 2.099 RESID 13 (S): H 8.850 8.850 8.591 0.259 RESID 14 (E): N 122.958 122.958 122.587 0.371 RESID 14 (E): HA 5.042 5.042 5.254 -0.212 RESID 14 (E): CA 55.686 55.686 54.919 0.767 RESID 14 (E): CB 30.487 30.487 33.084 -2.596 RESID 14 (E): H 8.639 8.639 8.411 0.228 RESID 15 (V): N 123.906 123.906 122.805 1.101 RESID 15 (V): HA 4.472 4.472 4.226 0.246 RESID 15 (V): CA 60.589 60.589 59.001 1.588 RESID 15 (V): CB 35.210 35.210 35.674 -0.464 RESID 15 (V): H 9.120 9.120 8.704 0.416 RESID 16 (A): N 126.922 126.922 129.745 -2.823 RESID 16 (A): HA 5.251 5.251 4.519 0.732 RESID 16 (A): CA 51.060 51.060 51.279 -0.219 RESID 16 (A): CB 19.434 19.434 19.564 -0.130 RESID 16 (A): H 8.322 8.322 8.363 -0.041 RESID 17 (V): N 118.038 118.038 117.836 0.202 RESID 17 (V): HA 4.545 4.545 4.487 0.058 RESID 17 (V): CA 59.556 59.556 59.941 -0.384 RESID 17 (V): CB 35.224 35.224 35.327 -0.103 RESID 17 (V): H 8.551 8.551 7.772 0.779 RESID 18 (D): N 123.842 123.842 121.236 2.606 RESID 18 (D): HA 4.610 4.610 4.612 -0.002 RESID 18 (D): CA 54.590 54.590 56.940 -2.350 RESID 18 (D): CB 41.800 41.800 40.572 1.228 RESID 18 (D): H 8.572 8.572 8.711 -0.139 RESID 19 (D): N 120.245 120.245 118.828 1.417 RESID 19 (D): HA 4.408 4.408 4.289 0.119 RESID 19 (D): H 8.672 8.672 8.286 0.386 RESID 20 (D): N 116.964 116.964 118.284 -1.320 RESID 20 (D): HA 4.760 4.760 4.411 0.349 RESID 20 (D): CA 53.544 53.544 55.929 -2.385 RESID 20 (D): CB 39.934 39.934 41.045 -1.111 RESID 20 (D): H 8.303 8.303 8.147 0.156 RESID 21 (G): N 109.011 109.011 107.745 1.266 RESID 21 (G): CA 45.504 45.504 45.253 0.251 RESID 21 (G): H 8.075 8.075 7.982 0.093 RESID 22 (T): N 112.343 112.343 112.454 -0.111 RESID 22 (T): HA 5.032 5.032 4.553 0.479 RESID 22 (T): CA 60.276 60.276 59.882 0.394 RESID 22 (T): CB 73.687 73.687 70.600 3.087 RESID 22 (T): H 9.061 9.061 7.521 1.540 RESID 23 (Y): N 118.473 118.473 121.545 -3.072 RESID 23 (Y): HA 4.038 4.038 4.132 -0.094 RESID 23 (Y): CA 64.560 64.560 62.697 1.863 RESID 23 (Y): CB 37.257 37.257 38.145 -0.888 RESID 23 (Y): H 7.916 7.916 9.043 -1.127 RESID 24 (A): N 121.801 121.801 120.746 1.055 RESID 24 (A): HA 3.945 3.945 3.885 0.060 RESID 24 (A): CA 55.858 55.858 55.236 0.622 RESID 24 (A): CB 17.968 17.968 18.139 -0.171 RESID 24 (A): H 9.102 9.102 7.978 1.124 RESID 25 (D): N 116.991 116.991 119.060 -2.069 RESID 25 (D): HA 4.362 4.362 4.369 -0.007 RESID 25 (D): CA 58.006 58.006 57.050 0.956 RESID 25 (D): CB 40.541 40.541 40.460 0.081 RESID 25 (D): H 7.607 7.607 7.857 -0.250 RESID 26 (L): N 120.211 120.211 120.467 -0.256 RESID 26 (L): HA 3.921 3.921 4.031 -0.110 RESID 26 (L): CA 58.069 58.069 57.662 0.407 RESID 26 (L): CB 41.547 41.547 42.086 -0.539 RESID 26 (L): H 7.668 7.668 7.344 0.324 RESID 27 (V): N 116.006 116.006 118.381 -2.375 RESID 27 (V): HA 3.400 3.400 3.558 -0.158 RESID 27 (V): CA 66.477 66.477 66.311 0.166 RESID 27 (V): CB 31.539 31.539 31.577 -0.038 RESID 27 (V): H 7.520 7.520 7.385 0.135 RESID 28 (R): N 117.996 117.996 119.767 -1.771 RESID 28 (R): HA 4.461 4.461 4.015 0.446 RESID 28 (R): CA 59.874 59.874 59.388 0.486 RESID 28 (R): CB 30.034 30.034 30.000 0.034 RESID 28 (R): H 8.112 8.112 8.679 -0.567 RESID 29 (A): N 122.020 122.020 121.316 0.704 RESID 29 (A): HA 4.326 4.326 4.165 0.161 RESID 29 (A): CA 54.705 54.705 54.597 0.108 RESID 29 (A): CB 18.131 18.131 18.877 -0.746 RESID 29 (A): H 7.834 7.834 8.184 -0.350 RESID 30 (V): N 110.431 110.431 117.482 -7.051 RESID 30 (V): HA 4.594 4.594 4.091 0.503 RESID 30 (V): CA 60.736 60.736 62.156 -1.420 RESID 30 (V): CB 29.817 29.817 31.982 -2.165 RESID 30 (V): H 7.280 7.280 7.446 -0.166 RESID 31 (D): N 115.229 115.229 119.556 -4.327 RESID 31 (D): HA 4.341 4.341 4.297 0.044 RESID 31 (D): CA 55.976 55.976 55.542 0.434 RESID 31 (D): CB 38.855 38.855 39.709 -0.854 RESID 31 (D): H 7.900 7.900 7.995 -0.095 RESID 32 (L): N 117.843 117.843 118.912 -1.069 RESID 32 (L): HA 4.754 4.754 4.558 0.196 RESID 32 (L): CA 53.230 53.230 53.803 -0.573 RESID 32 (L): CB 45.435 45.435 42.517 2.918 RESID 32 (L): H 7.600 7.600 7.524 0.076 RESID 33 (S): N 115.585 115.585 117.012 -1.427 RESID 33 (S): H 8.563 8.563 8.066 0.497 RESID 34 (P): HA 4.111 4.111 4.544 -0.433 RESID 35 (H): N 111.495 111.495 115.984 -4.489 RESID 35 (H): HA 4.738 4.738 4.581 0.157 RESID 35 (H): CA 57.336 57.336 56.581 0.755 RESID 35 (H): CB 29.368 29.368 30.604 -1.236 RESID 35 (H): H 7.914 7.914 8.171 -0.257 RESID 36 (E): N 117.450 117.450 119.560 -2.110 RESID 36 (E): HA 4.543 4.543 4.072 0.471 RESID 36 (E): CA 55.664 55.664 56.851 -1.187 RESID 36 (E): CB 30.997 30.997 28.627 2.370 RESID 36 (E): H 7.849 7.849 8.458 -0.609 RESID 37 (V): N 111.225 111.225 114.264 -3.039 RESID 37 (V): HA 5.400 5.400 4.495 0.905 RESID 37 (V): CA 58.791 58.791 60.133 -1.342 RESID 37 (V): CB 35.934 35.934 33.507 2.427 RESID 37 (V): H 7.300 7.300 7.834 -0.534 RESID 38 (T): N 116.433 116.433 120.087 -3.654 RESID 38 (T): HA 4.487 4.487 4.505 -0.018 RESID 38 (T): CA 62.232 62.232 62.561 -0.329 RESID 38 (T): CB 72.007 72.007 69.321 2.686 RESID 38 (T): H 8.798 8.798 8.613 0.185 RESID 39 (V): N 128.311 128.311 122.190 6.121 RESID 39 (V): HA 4.434 4.434 4.626 -0.192 RESID 39 (V): CA 62.264 62.264 60.855 1.409 RESID 39 (V): CB 31.356 31.356 32.634 -1.278 RESID 39 (V): H 9.239 9.239 8.309 0.930 RESID 40 (L): N 125.021 125.021 126.933 -1.912 RESID 40 (L): HA 4.868 4.868 4.661 0.207 RESID 40 (L): CA 53.485 53.485 53.172 0.313 RESID 40 (L): CB 45.310 45.310 44.368 0.942 RESID 40 (L): H 9.279 9.279 8.364 0.915 RESID 41 (V): N 123.055 123.055 122.367 0.688 RESID 41 (V): HA 4.236 4.236 4.237 -0.001 RESID 41 (V): CA 62.256 62.256 60.554 1.702 RESID 41 (V): CB 34.130 34.130 32.818 1.312 RESID 41 (V): H 8.815 8.815 8.287 0.528 RESID 42 (D): N 129.451 129.451 129.172 0.279 RESID 42 (D): HA 4.293 4.293 4.543 -0.250 RESID 42 (D): H 9.288 9.288 8.789 0.499 RESID 44 (R): N 121.162 121.162 119.417 1.745 RESID 44 (R): HA 4.981 4.981 4.609 0.372 RESID 44 (R): H 7.889 7.889 7.394 0.495 RESID 47 (P): CA 62.738 62.738 63.645 -0.907 RESID 47 (P): CB 32.266 32.266 31.878 0.388 RESID 48 (E): N 120.263 120.263 118.232 2.031 RESID 48 (E): HA 4.142 4.142 4.085 0.057 RESID 48 (E): CA 59.506 59.506 58.279 1.228 RESID 48 (E): CB 28.180 28.180 28.177 0.003 RESID 48 (E): H 8.871 8.871 8.464 0.407 RESID 49 (D): N 114.551 114.551 119.169 -4.618 RESID 49 (D): HA 4.829 4.829 4.648 0.181 RESID 49 (D): CA 53.517 53.517 55.286 -1.769 RESID 49 (D): CB 40.100 40.100 40.930 -0.830 RESID 49 (D): H 8.283 8.283 7.961 0.322 RESID 50 (Q): N 119.954 119.954 119.424 0.530 RESID 50 (Q): HA 4.431 4.431 4.294 0.137 RESID 50 (Q): H 7.585 7.585 7.463 0.122 RESID 51 (S): HA 4.223 4.223 4.570 -0.347 RESID 51 (S): CA 59.388 59.388 58.130 1.258 RESID 51 (S): CB 63.959 63.959 62.098 1.861 RESID 51 (S): H 8.312 8.312 8.692 -0.380 RESID 52 (V): N 122.000 122.000 117.458 4.542 RESID 52 (V): HA 2.912 2.912 4.434 -1.522 RESID 52 (V): CA 64.426 64.426 60.164 4.262 RESID 52 (V): CB 30.788 30.788 34.135 -3.347 RESID 52 (V): H 7.661 7.661 7.311 0.350 RESID 53 (E): N 124.531 124.531 120.010 4.521 RESID 53 (E): HA 4.665 4.665 4.245 0.420 RESID 53 (E): CA 56.131 56.131 57.393 -1.262 RESID 53 (E): CB 32.251 32.251 30.206 2.045 RESID 53 (E): H 7.702 7.702 8.481 -0.779 RESID 54 (V): N 111.511 111.511 115.080 -3.569 RESID 54 (V): HA 4.861 4.861 4.379 0.482 RESID 54 (V): CA 60.009 60.009 60.653 -0.644 RESID 54 (V): CB 35.722 35.722 33.380 2.342 RESID 54 (V): H 7.045 7.045 7.490 -0.445 RESID 55 (D): N 114.847 114.847 122.110 -7.263 RESID 55 (D): CA 53.901 53.901 53.549 0.352 RESID 55 (D): CB 41.231 41.231 44.396 -3.165 RESID 55 (D): H 8.116 8.116 8.218 -0.102 RESID 56 (R): N 120.611 120.611 122.537 -1.926 RESID 56 (R): HA 5.526 5.526 4.507 1.019 RESID 56 (R): CA 55.803 55.803 55.706 0.097 RESID 56 (R): CB 32.567 32.567 31.019 1.548 RESID 56 (R): H 7.307 7.307 8.391 -1.084 RESID 57 (V): N 116.213 116.213 118.918 -2.705 RESID 57 (V): CA 59.549 59.549 58.965 0.584 RESID 57 (V): CB 35.775 35.775 35.542 0.233 RESID 57 (V): H 8.597 8.597 8.375 0.222 RESID 58 (K): N 121.254 121.254 120.380 0.874 RESID 58 (K): HA 5.452 5.452 4.703 0.749 RESID 58 (K): CA 55.229 55.229 53.502 1.727 RESID 58 (K): CB 36.265 36.265 34.343 1.922 RESID 58 (K): H 8.196 8.196 7.890 0.306 RESID 59 (V): N 122.110 122.110 119.852 2.258 RESID 59 (V): HA 4.666 4.666 5.229 -0.563 RESID 59 (V): CA 61.582 61.582 59.950 1.632 RESID 59 (V): CB 34.223 34.223 33.319 0.904 RESID 59 (V): H 9.271 9.271 7.970 1.301 RESID 60 (L): N 128.324 128.324 127.119 1.205 RESID 60 (L): HA 4.803 4.803 4.696 0.107 RESID 60 (L): CA 53.189 53.189 54.398 -1.210 RESID 60 (L): CB 44.412 44.412 42.296 2.116 RESID 60 (L): H 9.083 9.083 8.243 0.840 RESID 61 (R): N 124.518 124.518 125.442 -0.924 RESID 61 (R): H 8.984 8.984 8.809 0.175 RESID 63 (I): HA 4.214 4.214 4.488 -0.274 RESID 63 (I): CA 60.904 60.904 60.969 -0.065 RESID 63 (I): CB 38.733 38.733 39.702 -0.969 RESID 64 (K): N 126.091 126.091 126.042 0.049 RESID 64 (K): HA 4.332 4.332 4.547 -0.215 RESID 64 (K): CA 56.789 56.789 56.164 0.625 RESID 64 (K): CB 32.678 32.678 32.774 -0.096 RESID 64 (K): H 8.536 8.536 8.830 -0.294 RESID 65 (G): N 111.050 111.050 107.067 3.983 RESID 65 (G): CA 45.511 45.511 44.644 0.867 RESID 65 (G): H 8.549 8.549 8.386 0.162 N HA C CA CB H RESID 3 (V): 5.665 -0.171 ----- 0.230 1.757 0.132 RESID 4 (T): 1.928 0.322 ----- 0.907 1.571 0.124 RESID 5 (V): 6.478 -0.597 ----- 2.602 -1.387 0.524 RESID 6 (E): 3.393 0.379 ----- -1.280 0.490 0.270 RESID 7 (V): 3.722 0.510 ----- 1.637 -2.309 -0.057 RESID 8 (V): 2.745 -0.197 ----- 2.164 0.174 0.001 RESID 9 (G): 0.482 ----- ----- ----- ----- 0.642 RESID 11 (E): ----- 0.474 ----- ----- ----- ----- RESID 12 (T): 1.551 0.823 ----- 0.509 0.332 0.516 RESID 13 (S): 2.703 0.042 ----- 1.022 2.099 0.259 RESID 14 (E): 0.371 -0.212 ----- 0.767 -2.596 0.228 RESID 15 (V): 1.101 0.246 ----- 1.588 -0.464 0.416 RESID 16 (A): -2.823 0.732 ----- -0.219 -0.130 -0.041 RESID 17 (V): 0.202 0.058 ----- -0.384 -0.103 0.779 RESID 18 (D): 2.606 -0.002 ----- -2.350 1.228 -0.139 RESID 19 (D): 1.417 0.119 ----- ----- ----- 0.386 RESID 20 (D): -1.320 0.349 ----- -2.385 -1.111 0.156 RESID 21 (G): 1.266 ----- ----- 0.251 ----- 0.093 RESID 22 (T): -0.111 0.479 ----- 0.394 3.087 1.540 RESID 23 (Y): -3.072 -0.094 ----- 1.863 -0.888 -1.127 RESID 24 (A): 1.055 0.060 ----- 0.622 -0.171 1.124 RESID 25 (D): -2.069 -0.007 ----- 0.956 0.081 -0.250 RESID 26 (L): -0.256 -0.110 ----- 0.407 -0.539 0.324 RESID 27 (V): -2.375 -0.158 ----- 0.166 -0.038 0.135 RESID 28 (R): -1.771 0.446 ----- 0.486 0.034 -0.567 RESID 29 (A): 0.704 0.161 ----- 0.108 -0.746 -0.350 RESID 30 (V): -7.051 0.503 ----- -1.420 -2.165 -0.166 RESID 31 (D): -4.327 0.044 ----- 0.434 -0.854 -0.095 RESID 32 (L): -1.069 0.196 ----- -0.573 2.918 0.076 RESID 33 (S): -1.427 ----- ----- ----- ----- 0.497 RESID 34 (P): ----- -0.433 ----- ----- ----- ----- RESID 35 (H): -4.489 0.157 ----- 0.755 -1.236 -0.257 RESID 36 (E): -2.110 0.471 ----- -1.187 2.370 -0.609 RESID 37 (V): -3.039 0.905 ----- -1.342 2.427 -0.534 RESID 38 (T): -3.654 -0.018 ----- -0.329 2.686 0.185 RESID 39 (V): 6.121 -0.192 ----- 1.409 -1.278 0.930 RESID 40 (L): -1.912 0.207 ----- 0.313 0.942 0.915 RESID 41 (V): 0.688 -0.001 ----- 1.702 1.312 0.528 RESID 42 (D): 0.279 -0.250 ----- ----- ----- 0.499 RESID 44 (R): 1.745 0.372 ----- ----- ----- 0.495 RESID 47 (P): ----- ----- ----- -0.907 0.388 ----- RESID 48 (E): 2.031 0.057 ----- 1.228 0.003 0.407 RESID 49 (D): -4.618 0.181 ----- -1.769 -0.830 0.322 RESID 50 (Q): 0.530 0.137 ----- ----- ----- 0.122 RESID 51 (S): ----- -0.347 ----- 1.258 1.861 -0.380 RESID 52 (V): 4.542 -1.522 ----- 4.262 -3.347 0.350 RESID 53 (E): 4.521 0.420 ----- -1.262 2.045 -0.779 RESID 54 (V): -3.569 0.482 ----- -0.644 2.342 -0.445 RESID 55 (D): -7.263 ----- ----- 0.352 -3.165 -0.102 RESID 56 (R): -1.926 1.019 ----- 0.097 1.548 -1.084 RESID 57 (V): -2.705 ----- ----- 0.584 0.233 0.222 RESID 58 (K): 0.874 0.749 ----- 1.727 1.922 0.306 RESID 59 (V): 2.258 -0.563 ----- 1.632 0.904 1.301 RESID 60 (L): 1.205 0.107 ----- -1.210 2.116 0.840 RESID 61 (R): -0.924 ----- ----- ----- ----- 0.175 RESID 63 (I): ----- -0.274 ----- -0.065 -0.969 ----- RESID 64 (K): 0.049 -0.215 ----- 0.625 -0.096 -0.294 RESID 65 (G): 3.983 ----- ----- 0.867 ----- 0.162 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 54 Average Difference: -0.157 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 57 Average Difference: -0.129 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 50 Average Difference: -0.330 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.611 ppm Count: 48 Average Difference: -0.258 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 55 Average Difference: -0.175 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 118.473 5.691 RESID 2 (N): HA 5.513 5.513 4.911 0.602 RESID 2 (N): CA 52.999 52.999 52.859 0.140 RESID 2 (N): CB 39.634 39.634 39.472 0.161 RESID 2 (N): H 8.971 8.971 8.003 0.968 RESID 3 (V): N 124.563 124.563 122.823 1.740 RESID 3 (V): HA 4.355 4.355 4.321 0.034 RESID 3 (V): CA 61.075 61.075 61.294 -0.219 RESID 3 (V): CB 35.355 35.355 35.125 0.230 RESID 3 (V): H 9.224 9.224 9.142 0.082 RESID 4 (T): N 124.879 124.879 123.617 1.262 RESID 4 (T): HA 4.614 4.614 4.398 0.216 RESID 4 (T): CA 64.242 64.242 62.947 1.295 RESID 4 (T): CB 69.615 69.615 67.794 1.821 RESID 4 (T): H 8.689 8.689 8.684 0.005 RESID 5 (V): N 129.059 129.059 122.569 6.490 RESID 5 (V): HA 4.272 4.272 4.945 -0.673 RESID 5 (V): CA 61.607 61.607 59.462 2.145 RESID 5 (V): CB 32.524 32.524 34.446 -1.922 RESID 5 (V): H 9.445 9.445 8.771 0.674 RESID 6 (E): N 129.140 129.140 125.407 3.733 RESID 6 (E): HA 4.757 4.757 4.363 0.394 RESID 6 (E): CA 54.970 54.970 55.221 -0.251 RESID 6 (E): CB 30.817 30.817 30.579 0.238 RESID 6 (E): H 8.490 8.490 8.229 0.261 RESID 7 (V): N 129.123 129.123 126.968 2.155 RESID 7 (V): HA 4.583 4.583 4.391 0.192 RESID 7 (V): CA 62.528 62.528 61.890 0.638 RESID 7 (V): CB 30.183 30.183 32.709 -2.526 RESID 7 (V): H 8.340 8.340 8.068 0.272 RESID 8 (V): N 129.891 129.891 126.337 3.554 RESID 8 (V): HA 3.670 3.670 3.937 -0.267 RESID 8 (V): CA 66.458 66.458 63.778 2.680 RESID 8 (V): CB 31.234 31.234 31.037 0.197 RESID 8 (V): H 8.609 8.609 7.768 0.841 RESID 9 (G): N 116.667 116.667 113.891 2.776 RESID 9 (G): H 9.128 9.128 8.450 0.678 RESID 11 (E): HA 4.622 4.622 4.202 0.420 RESID 12 (T): N 120.374 120.374 115.995 4.379 RESID 12 (T): HA 5.353 5.353 4.527 0.826 RESID 12 (T): CA 62.307 62.307 62.672 -0.365 RESID 12 (T): CB 70.669 70.669 69.526 1.143 RESID 12 (T): H 8.876 8.876 8.359 0.517 RESID 13 (S): N 122.186 122.186 121.415 0.771 RESID 13 (S): HA 4.887 4.887 4.891 -0.004 RESID 13 (S): CA 57.740 57.740 56.227 1.513 RESID 13 (S): CB 66.716 66.716 66.203 0.513 RESID 13 (S): H 8.850 8.850 8.385 0.465 RESID 14 (E): N 122.958 122.958 121.415 1.543 RESID 14 (E): HA 5.042 5.042 5.078 -0.036 RESID 14 (E): CA 55.686 55.686 55.533 0.153 RESID 14 (E): CB 30.487 30.487 31.393 -0.906 RESID 14 (E): H 8.639 8.639 8.620 0.019 RESID 15 (V): N 123.906 123.906 121.915 1.991 RESID 15 (V): HA 4.472 4.472 4.527 -0.055 RESID 15 (V): CA 60.589 60.589 59.304 1.285 RESID 15 (V): CB 35.210 35.210 35.540 -0.330 RESID 15 (V): H 9.120 9.120 9.030 0.090 RESID 16 (A): N 126.922 126.922 130.115 -3.193 RESID 16 (A): HA 5.251 5.251 4.623 0.628 RESID 16 (A): CA 51.060 51.060 51.553 -0.493 RESID 16 (A): CB 19.434 19.434 19.213 0.221 RESID 16 (A): H 8.322 8.322 8.482 -0.160 RESID 17 (V): N 118.038 118.038 119.879 -1.841 RESID 17 (V): HA 4.545 4.545 4.496 0.049 RESID 17 (V): CA 59.556 59.556 59.319 0.237 RESID 17 (V): CB 35.224 35.224 34.400 0.824 RESID 17 (V): H 8.551 8.551 7.847 0.704 RESID 18 (D): N 123.842 123.842 120.385 3.457 RESID 18 (D): HA 4.610 4.610 4.775 -0.165 RESID 18 (D): CA 54.590 54.590 56.483 -1.893 RESID 18 (D): CB 41.800 41.800 41.426 0.374 RESID 18 (D): H 8.572 8.572 8.700 -0.128 RESID 19 (D): N 120.245 120.245 118.594 1.651 RESID 19 (D): HA 4.408 4.408 4.384 0.024 RESID 19 (D): H 8.672 8.672 8.378 0.294 RESID 20 (D): N 116.964 116.964 117.503 -0.539 RESID 20 (D): HA 4.760 4.760 4.483 0.277 RESID 20 (D): CA 53.544 53.544 55.663 -2.119 RESID 20 (D): CB 39.934 39.934 41.192 -1.258 RESID 20 (D): H 8.303 8.303 7.720 0.583 RESID 21 (G): N 109.011 109.011 107.633 1.378 RESID 21 (G): CA 45.504 45.504 45.310 0.194 RESID 21 (G): H 8.075 8.075 7.944 0.131 RESID 22 (T): N 112.343 112.343 112.791 -0.448 RESID 22 (T): HA 5.032 5.032 4.567 0.465 RESID 22 (T): CA 60.276 60.276 60.212 0.063 RESID 22 (T): CB 73.687 73.687 70.474 3.213 RESID 22 (T): H 9.061 9.061 7.630 1.431 RESID 23 (Y): N 118.473 118.473 120.417 -1.944 RESID 23 (Y): HA 4.038 4.038 4.111 -0.073 RESID 23 (Y): CA 64.560 64.560 60.523 4.037 RESID 23 (Y): CB 37.257 37.257 36.424 0.833 RESID 23 (Y): H 7.916 7.916 8.599 -0.683 RESID 24 (A): N 121.801 121.801 121.036 0.765 RESID 24 (A): HA 3.945 3.945 3.771 0.174 RESID 24 (A): CA 55.858 55.858 54.470 1.388 RESID 24 (A): CB 17.968 17.968 17.285 0.683 RESID 24 (A): H 9.102 9.102 7.494 1.608 RESID 25 (D): N 116.991 116.991 118.905 -1.914 RESID 25 (D): HA 4.362 4.362 4.347 0.015 RESID 25 (D): CA 58.006 58.006 56.914 1.091 RESID 25 (D): CB 40.541 40.541 40.942 -0.401 RESID 25 (D): H 7.607 7.607 7.545 0.062 RESID 26 (L): N 120.211 120.211 119.385 0.826 RESID 26 (L): HA 3.921 3.921 4.069 -0.148 RESID 26 (L): CA 58.069 58.069 57.958 0.111 RESID 26 (L): CB 41.547 41.547 41.506 0.041 RESID 26 (L): H 7.668 7.668 7.577 0.091 RESID 27 (V): N 116.006 116.006 117.786 -1.780 RESID 27 (V): HA 3.400 3.400 3.688 -0.288 RESID 27 (V): CA 66.477 66.477 66.413 0.064 RESID 27 (V): CB 31.539 31.539 31.762 -0.223 RESID 27 (V): H 7.520 7.520 7.293 0.227 RESID 28 (R): N 117.996 117.996 120.153 -2.157 RESID 28 (R): HA 4.461 4.461 4.027 0.434 RESID 28 (R): CA 59.874 59.874 58.382 1.492 RESID 28 (R): CB 30.034 30.034 29.299 0.735 RESID 28 (R): H 8.112 8.112 7.994 0.118 RESID 29 (A): N 122.020 122.020 121.270 0.750 RESID 29 (A): HA 4.326 4.326 4.139 0.187 RESID 29 (A): CA 54.705 54.705 54.439 0.266 RESID 29 (A): CB 18.131 18.131 18.626 -0.495 RESID 29 (A): H 7.834 7.834 8.348 -0.514 RESID 30 (V): N 110.431 110.431 117.510 -7.079 RESID 30 (V): HA 4.594 4.594 4.057 0.537 RESID 30 (V): CA 60.736 60.736 62.583 -1.847 RESID 30 (V): CB 29.817 29.817 31.141 -1.324 RESID 30 (V): H 7.280 7.280 7.401 -0.121 RESID 31 (D): N 115.229 115.229 117.387 -2.158 RESID 31 (D): HA 4.341 4.341 4.329 0.012 RESID 31 (D): CA 55.976 55.976 55.420 0.556 RESID 31 (D): CB 38.855 38.855 38.337 0.518 RESID 31 (D): H 7.900 7.900 8.246 -0.346 RESID 32 (L): N 117.843 117.843 119.616 -1.773 RESID 32 (L): HA 4.754 4.754 4.480 0.274 RESID 32 (L): CA 53.230 53.230 54.680 -1.450 RESID 32 (L): CB 45.435 45.435 42.778 2.657 RESID 32 (L): H 7.600 7.600 7.576 0.024 RESID 33 (S): N 115.585 115.585 114.824 0.761 RESID 33 (S): H 8.563 8.563 7.828 0.735 RESID 34 (P): HA 4.111 4.111 4.319 -0.208 RESID 35 (H): N 111.495 111.495 115.893 -4.398 RESID 35 (H): HA 4.738 4.738 4.521 0.217 RESID 35 (H): CA 57.336 57.336 56.097 1.239 RESID 35 (H): CB 29.368 29.368 30.174 -0.805 RESID 35 (H): H 7.914 7.914 8.006 -0.092 RESID 36 (E): N 117.450 117.450 117.834 -0.384 RESID 36 (E): HA 4.543 4.543 4.040 0.503 RESID 36 (E): CA 55.664 55.664 56.860 -1.196 RESID 36 (E): CB 30.997 30.997 28.065 2.932 RESID 36 (E): H 7.849 7.849 8.390 -0.541 RESID 37 (V): N 111.225 111.225 115.397 -4.172 RESID 37 (V): HA 5.400 5.400 4.415 0.985 RESID 37 (V): CA 58.791 58.791 60.277 -1.486 RESID 37 (V): CB 35.934 35.934 34.183 1.751 RESID 37 (V): H 7.300 7.300 7.716 -0.416 RESID 38 (T): N 116.433 116.433 120.060 -3.627 RESID 38 (T): HA 4.487 4.487 4.612 -0.125 RESID 38 (T): CA 62.232 62.232 61.486 0.746 RESID 38 (T): CB 72.007 72.007 69.588 2.419 RESID 38 (T): H 8.798 8.798 8.640 0.158 RESID 39 (V): N 128.311 128.311 123.155 5.156 RESID 39 (V): HA 4.434 4.434 4.534 -0.100 RESID 39 (V): CA 62.264 62.264 60.691 1.573 RESID 39 (V): CB 31.356 31.356 32.051 -0.695 RESID 39 (V): H 9.239 9.239 8.352 0.887 RESID 40 (L): N 125.021 125.021 127.962 -2.941 RESID 40 (L): HA 4.868 4.868 4.747 0.121 RESID 40 (L): CA 53.485 53.485 53.832 -0.347 RESID 40 (L): CB 45.310 45.310 45.258 0.052 RESID 40 (L): H 9.279 9.279 8.612 0.667 RESID 41 (V): N 123.055 123.055 121.329 1.726 RESID 41 (V): HA 4.236 4.236 4.269 -0.033 RESID 41 (V): CA 62.256 62.256 60.859 1.397 RESID 41 (V): CB 34.130 34.130 33.798 0.332 RESID 41 (V): H 8.815 8.815 8.252 0.563 RESID 42 (D): N 129.451 129.451 130.056 -0.605 RESID 42 (D): HA 4.293 4.293 4.434 -0.141 RESID 42 (D): H 9.288 9.288 8.732 0.556 RESID 44 (R): N 121.162 121.162 121.193 -0.031 RESID 44 (R): HA 4.981 4.981 4.610 0.371 RESID 44 (R): H 7.889 7.889 7.453 0.436 RESID 47 (P): CA 62.738 62.738 63.173 -0.435 RESID 47 (P): CB 32.266 32.266 30.772 1.494 RESID 48 (E): N 120.263 120.263 123.181 -2.918 RESID 48 (E): HA 4.142 4.142 4.067 0.075 RESID 48 (E): CA 59.506 59.506 58.406 1.100 RESID 48 (E): CB 28.180 28.180 29.718 -1.538 RESID 48 (E): H 8.871 8.871 8.234 0.637 RESID 49 (D): N 114.551 114.551 119.261 -4.710 RESID 49 (D): HA 4.829 4.829 4.731 0.098 RESID 49 (D): CA 53.517 53.517 54.332 -0.815 RESID 49 (D): CB 40.100 40.100 40.845 -0.745 RESID 49 (D): H 8.283 8.283 8.245 0.038 RESID 50 (Q): N 119.954 119.954 119.751 0.203 RESID 50 (Q): HA 4.431 4.431 4.150 0.281 RESID 50 (Q): H 7.585 7.585 7.646 -0.061 RESID 51 (S): HA 4.223 4.223 4.617 -0.394 RESID 51 (S): CA 59.388 59.388 57.573 1.815 RESID 51 (S): CB 63.959 63.959 64.294 -0.335 RESID 51 (S): H 8.312 8.312 8.545 -0.233 RESID 52 (V): N 122.000 122.000 120.456 1.544 RESID 52 (V): HA 2.912 2.912 3.884 -0.972 RESID 52 (V): CA 64.426 64.426 62.959 1.467 RESID 52 (V): CB 30.788 30.788 32.212 -1.424 RESID 52 (V): H 7.661 7.661 8.538 -0.877 RESID 53 (E): N 124.531 124.531 121.806 2.725 RESID 53 (E): HA 4.665 4.665 4.020 0.645 RESID 53 (E): CA 56.131 56.131 58.130 -2.000 RESID 53 (E): CB 32.251 32.251 29.896 2.355 RESID 53 (E): H 7.702 7.702 8.477 -0.775 RESID 54 (V): N 111.511 111.511 112.476 -0.965 RESID 54 (V): HA 4.861 4.861 4.271 0.590 RESID 54 (V): CA 60.009 60.009 60.585 -0.576 RESID 54 (V): CB 35.722 35.722 33.480 2.242 RESID 54 (V): H 7.045 7.045 7.366 -0.321 RESID 55 (D): N 114.847 114.847 120.030 -5.183 RESID 55 (D): CA 53.901 53.901 53.181 0.720 RESID 55 (D): CB 41.231 41.231 43.831 -2.600 RESID 55 (D): H 8.116 8.116 8.260 -0.144 RESID 56 (R): N 120.611 120.611 123.447 -2.836 RESID 56 (R): HA 5.526 5.526 4.455 1.071 RESID 56 (R): CA 55.803 55.803 56.287 -0.484 RESID 56 (R): CB 32.567 32.567 30.817 1.750 RESID 56 (R): H 7.307 7.307 8.476 -1.169 RESID 57 (V): N 116.213 116.213 120.394 -4.181 RESID 57 (V): CA 59.549 59.549 58.910 0.639 RESID 57 (V): CB 35.775 35.775 34.868 0.907 RESID 57 (V): H 8.597 8.597 8.300 0.297 RESID 58 (K): N 121.254 121.254 119.155 2.099 RESID 58 (K): HA 5.452 5.452 4.734 0.718 RESID 58 (K): CA 55.229 55.229 54.505 0.724 RESID 58 (K): CB 36.265 36.265 34.125 2.140 RESID 58 (K): H 8.196 8.196 7.964 0.232 RESID 59 (V): N 122.110 122.110 118.745 3.365 RESID 59 (V): HA 4.666 4.666 5.308 -0.642 RESID 59 (V): CA 61.582 61.582 59.244 2.338 RESID 59 (V): CB 34.223 34.223 33.759 0.464 RESID 59 (V): H 9.271 9.271 7.955 1.316 RESID 60 (L): N 128.324 128.324 126.164 2.160 RESID 60 (L): HA 4.803 4.803 4.700 0.103 RESID 60 (L): CA 53.189 53.189 54.532 -1.343 RESID 60 (L): CB 44.412 44.412 43.423 0.989 RESID 60 (L): H 9.083 9.083 8.221 0.862 RESID 61 (R): N 124.518 124.518 124.199 0.319 RESID 61 (R): H 8.984 8.984 8.643 0.341 RESID 63 (I): HA 4.214 4.214 4.126 0.088 RESID 63 (I): CA 60.904 60.904 61.381 -0.477 RESID 63 (I): CB 38.733 38.733 38.821 -0.088 RESID 64 (K): N 126.091 126.091 126.168 -0.077 RESID 64 (K): HA 4.332 4.332 4.481 -0.149 RESID 64 (K): CA 56.789 56.789 56.224 0.565 RESID 64 (K): CB 32.678 32.678 34.297 -1.619 RESID 64 (K): H 8.536 8.536 8.534 0.002 RESID 65 (G): N 111.050 111.050 110.772 0.278 RESID 65 (G): CA 45.511 45.511 45.270 0.241 RESID 65 (G): H 8.549 8.549 8.935 -0.386 N HA C CA CB H RESID 3 (V): 1.740 0.034 ----- -0.219 0.230 0.082 RESID 4 (T): 1.262 0.216 ----- 1.295 1.821 0.005 RESID 5 (V): 6.490 -0.673 ----- 2.145 -1.922 0.674 RESID 6 (E): 3.733 0.394 ----- -0.251 0.238 0.261 RESID 7 (V): 2.155 0.192 ----- 0.638 -2.526 0.272 RESID 8 (V): 3.554 -0.267 ----- 2.680 0.197 0.841 RESID 9 (G): 2.776 ----- ----- ----- ----- 0.678 RESID 11 (E): ----- 0.420 ----- ----- ----- ----- RESID 12 (T): 4.379 0.826 ----- -0.365 1.143 0.517 RESID 13 (S): 0.771 -0.004 ----- 1.513 0.513 0.465 RESID 14 (E): 1.543 -0.036 ----- 0.153 -0.906 0.019 RESID 15 (V): 1.991 -0.055 ----- 1.285 -0.330 0.090 RESID 16 (A): -3.193 0.628 ----- -0.493 0.221 -0.160 RESID 17 (V): -1.841 0.049 ----- 0.237 0.824 0.704 RESID 18 (D): 3.457 -0.165 ----- -1.893 0.374 -0.128 RESID 19 (D): 1.651 0.024 ----- ----- ----- 0.294 RESID 20 (D): -0.539 0.277 ----- -2.119 -1.258 0.583 RESID 21 (G): 1.378 ----- ----- 0.194 ----- 0.131 RESID 22 (T): -0.448 0.465 ----- 0.063 3.213 1.431 RESID 23 (Y): -1.944 -0.073 ----- 4.037 0.833 -0.683 RESID 24 (A): 0.765 0.174 ----- 1.388 0.683 1.608 RESID 25 (D): -1.914 0.015 ----- 1.091 -0.401 0.062 RESID 26 (L): 0.826 -0.148 ----- 0.111 0.041 0.091 RESID 27 (V): -1.780 -0.288 ----- 0.064 -0.223 0.227 RESID 28 (R): -2.157 0.434 ----- 1.492 0.735 0.118 RESID 29 (A): 0.750 0.187 ----- 0.266 -0.495 -0.514 RESID 30 (V): -7.079 0.537 ----- -1.847 -1.324 -0.121 RESID 31 (D): -2.158 0.012 ----- 0.556 0.518 -0.346 RESID 32 (L): -1.773 0.274 ----- -1.450 2.657 0.024 RESID 33 (S): 0.761 ----- ----- ----- ----- 0.735 RESID 34 (P): ----- -0.208 ----- ----- ----- ----- RESID 35 (H): -4.398 0.217 ----- 1.239 -0.805 -0.092 RESID 36 (E): -0.384 0.503 ----- -1.196 2.932 -0.541 RESID 37 (V): -4.172 0.985 ----- -1.486 1.751 -0.416 RESID 38 (T): -3.627 -0.125 ----- 0.746 2.419 0.158 RESID 39 (V): 5.156 -0.100 ----- 1.573 -0.695 0.887 RESID 40 (L): -2.941 0.121 ----- -0.347 0.052 0.667 RESID 41 (V): 1.726 -0.033 ----- 1.397 0.332 0.563 RESID 42 (D): -0.605 -0.141 ----- ----- ----- 0.556 RESID 44 (R): -0.031 0.371 ----- ----- ----- 0.436 RESID 47 (P): ----- ----- ----- -0.435 1.494 ----- RESID 48 (E): -2.918 0.075 ----- 1.100 -1.538 0.637 RESID 49 (D): -4.710 0.098 ----- -0.815 -0.745 0.038 RESID 50 (Q): 0.203 0.281 ----- ----- ----- -0.061 RESID 51 (S): ----- -0.394 ----- 1.815 -0.335 -0.233 RESID 52 (V): 1.544 -0.972 ----- 1.467 -1.424 -0.877 RESID 53 (E): 2.725 0.645 ----- -2.000 2.355 -0.775 RESID 54 (V): -0.965 0.590 ----- -0.576 2.242 -0.321 RESID 55 (D): -5.183 ----- ----- 0.720 -2.600 -0.144 RESID 56 (R): -2.836 1.071 ----- -0.484 1.750 -1.169 RESID 57 (V): -4.181 ----- ----- 0.639 0.907 0.297 RESID 58 (K): 2.099 0.718 ----- 0.724 2.140 0.232 RESID 59 (V): 3.365 -0.642 ----- 2.338 0.464 1.316 RESID 60 (L): 2.160 0.103 ----- -1.343 0.989 0.862 RESID 61 (R): 0.319 ----- ----- ----- ----- 0.341 RESID 63 (I): ----- 0.088 ----- -0.477 -0.088 ----- RESID 64 (K): -0.077 -0.149 ----- 0.565 -1.619 0.002 RESID 65 (G): 0.278 ----- ----- 0.241 ----- -0.386 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 54 Average Difference: -0.063 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 57 Average Difference: -0.151 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 50 Average Difference: -0.322 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 48 Average Difference: -0.312 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 55 Average Difference: -0.198 +/- 0.559 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 120.442 3.722 RESID 2 (N): HA 5.513 5.513 5.129 0.384 RESID 2 (N): CA 52.999 52.999 52.228 0.771 RESID 2 (N): CB 39.634 39.634 39.150 0.484 RESID 2 (N): H 8.971 8.971 7.872 1.099 RESID 3 (V): N 124.563 124.563 115.645 8.918 RESID 3 (V): HA 4.355 4.355 4.512 -0.157 RESID 3 (V): CA 61.075 61.075 60.517 0.558 RESID 3 (V): CB 35.355 35.355 34.015 1.340 RESID 3 (V): H 9.224 9.224 9.020 0.204 RESID 4 (T): N 124.879 124.879 122.451 2.428 RESID 4 (T): HA 4.614 4.614 4.236 0.378 RESID 4 (T): CA 64.242 64.242 63.319 0.923 RESID 4 (T): CB 69.615 69.615 67.995 1.620 RESID 4 (T): H 8.689 8.689 8.556 0.133 RESID 5 (V): N 129.059 129.059 121.583 7.476 RESID 5 (V): HA 4.272 4.272 4.765 -0.493 RESID 5 (V): CA 61.607 61.607 58.797 2.810 RESID 5 (V): CB 32.524 32.524 34.121 -1.597 RESID 5 (V): H 9.445 9.445 8.452 0.993 RESID 6 (E): N 129.140 129.140 125.442 3.698 RESID 6 (E): HA 4.757 4.757 4.480 0.277 RESID 6 (E): CA 54.970 54.970 55.522 -0.552 RESID 6 (E): CB 30.817 30.817 30.541 0.276 RESID 6 (E): H 8.490 8.490 8.429 0.061 RESID 7 (V): N 129.123 129.123 127.274 1.849 RESID 7 (V): HA 4.583 4.583 4.316 0.267 RESID 7 (V): CA 62.528 62.528 62.094 0.434 RESID 7 (V): CB 30.183 30.183 32.416 -2.233 RESID 7 (V): H 8.340 8.340 7.971 0.369 RESID 8 (V): N 129.891 129.891 125.702 4.189 RESID 8 (V): HA 3.670 3.670 3.876 -0.206 RESID 8 (V): CA 66.458 66.458 63.810 2.648 RESID 8 (V): CB 31.234 31.234 31.196 0.038 RESID 8 (V): H 8.609 8.609 7.880 0.729 RESID 9 (G): N 116.667 116.667 116.918 -0.251 RESID 9 (G): H 9.128 9.128 8.870 0.258 RESID 11 (E): HA 4.622 4.622 4.189 0.433 RESID 12 (T): N 120.374 120.374 116.095 4.279 RESID 12 (T): HA 5.353 5.353 4.458 0.895 RESID 12 (T): CA 62.307 62.307 62.953 -0.645 RESID 12 (T): CB 70.669 70.669 69.521 1.148 RESID 12 (T): H 8.876 8.876 8.334 0.542 RESID 13 (S): N 122.186 122.186 121.598 0.588 RESID 13 (S): HA 4.887 4.887 4.815 0.072 RESID 13 (S): CA 57.740 57.740 57.224 0.516 RESID 13 (S): CB 66.716 66.716 65.464 1.252 RESID 13 (S): H 8.850 8.850 8.283 0.567 RESID 14 (E): N 122.958 122.958 121.993 0.965 RESID 14 (E): HA 5.042 5.042 5.048 -0.006 RESID 14 (E): CA 55.686 55.686 55.093 0.593 RESID 14 (E): CB 30.487 30.487 31.754 -1.267 RESID 14 (E): H 8.639 8.639 8.583 0.056 RESID 15 (V): N 123.906 123.906 121.061 2.845 RESID 15 (V): HA 4.472 4.472 3.530 0.942 RESID 15 (V): CA 60.589 60.589 59.063 1.526 RESID 15 (V): CB 35.210 35.210 35.427 -0.217 RESID 15 (V): H 9.120 9.120 8.743 0.377 RESID 16 (A): N 126.922 126.922 129.926 -3.004 RESID 16 (A): HA 5.251 5.251 4.428 0.823 RESID 16 (A): CA 51.060 51.060 51.511 -0.451 RESID 16 (A): CB 19.434 19.434 19.359 0.075 RESID 16 (A): H 8.322 8.322 8.439 -0.117 RESID 17 (V): N 118.038 118.038 124.274 -6.236 RESID 17 (V): HA 4.545 4.545 4.334 0.211 RESID 17 (V): CA 59.556 59.556 60.243 -0.687 RESID 17 (V): CB 35.224 35.224 35.563 -0.339 RESID 17 (V): H 8.551 8.551 7.564 0.987 RESID 18 (D): N 123.842 123.842 122.327 1.515 RESID 18 (D): HA 4.610 4.610 4.345 0.265 RESID 18 (D): CA 54.590 54.590 56.726 -2.136 RESID 18 (D): CB 41.800 41.800 40.629 1.171 RESID 18 (D): H 8.572 8.572 8.678 -0.106 RESID 19 (D): N 120.245 120.245 120.808 -0.563 RESID 19 (D): HA 4.408 4.408 4.342 0.066 RESID 19 (D): H 8.672 8.672 8.280 0.392 RESID 20 (D): N 116.964 116.964 117.495 -0.531 RESID 20 (D): HA 4.760 4.760 4.527 0.233 RESID 20 (D): CA 53.544 53.544 55.484 -1.940 RESID 20 (D): CB 39.934 39.934 40.898 -0.964 RESID 20 (D): H 8.303 8.303 8.097 0.206 RESID 21 (G): N 109.011 109.011 106.289 2.722 RESID 21 (G): CA 45.504 45.504 45.477 0.027 RESID 21 (G): H 8.075 8.075 7.994 0.081 RESID 22 (T): N 112.343 112.343 112.583 -0.240 RESID 22 (T): HA 5.032 5.032 4.506 0.526 RESID 22 (T): CA 60.276 60.276 59.173 1.103 RESID 22 (T): CB 73.687 73.687 70.710 2.977 RESID 22 (T): H 9.061 9.061 7.510 1.551 RESID 23 (Y): N 118.473 118.473 122.658 -4.185 RESID 23 (Y): HA 4.038 4.038 4.141 -0.103 RESID 23 (Y): CA 64.560 64.560 61.774 2.786 RESID 23 (Y): CB 37.257 37.257 38.424 -1.167 RESID 23 (Y): H 7.916 7.916 8.772 -0.856 RESID 24 (A): N 121.801 121.801 120.202 1.599 RESID 24 (A): HA 3.945 3.945 3.945 0.000 RESID 24 (A): CA 55.858 55.858 54.829 1.029 RESID 24 (A): CB 17.968 17.968 18.265 -0.297 RESID 24 (A): H 9.102 9.102 8.304 0.798 RESID 25 (D): N 116.991 116.991 118.898 -1.907 RESID 25 (D): HA 4.362 4.362 4.382 -0.020 RESID 25 (D): CA 58.006 58.006 56.904 1.101 RESID 25 (D): CB 40.541 40.541 40.587 -0.046 RESID 25 (D): H 7.607 7.607 7.789 -0.182 RESID 26 (L): N 120.211 120.211 120.738 -0.527 RESID 26 (L): HA 3.921 3.921 3.943 -0.022 RESID 26 (L): CA 58.069 58.069 57.622 0.447 RESID 26 (L): CB 41.547 41.547 41.911 -0.364 RESID 26 (L): H 7.668 7.668 7.279 0.389 RESID 27 (V): N 116.006 116.006 117.720 -1.714 RESID 27 (V): HA 3.400 3.400 3.616 -0.216 RESID 27 (V): CA 66.477 66.477 65.999 0.478 RESID 27 (V): CB 31.539 31.539 31.498 0.041 RESID 27 (V): H 7.520 7.520 7.321 0.199 RESID 28 (R): N 117.996 117.996 120.694 -2.698 RESID 28 (R): HA 4.461 4.461 4.201 0.260 RESID 28 (R): CA 59.874 59.874 58.722 1.152 RESID 28 (R): CB 30.034 30.034 29.905 0.129 RESID 28 (R): H 8.112 8.112 8.679 -0.567 RESID 29 (A): N 122.020 122.020 121.940 0.080 RESID 29 (A): HA 4.326 4.326 4.166 0.160 RESID 29 (A): CA 54.705 54.705 54.527 0.178 RESID 29 (A): CB 18.131 18.131 18.642 -0.511 RESID 29 (A): H 7.834 7.834 8.243 -0.409 RESID 30 (V): N 110.431 110.431 117.209 -6.778 RESID 30 (V): HA 4.594 4.594 4.051 0.543 RESID 30 (V): CA 60.736 60.736 62.510 -1.774 RESID 30 (V): CB 29.817 29.817 31.836 -2.019 RESID 30 (V): H 7.280 7.280 7.444 -0.164 RESID 31 (D): N 115.229 115.229 116.981 -1.752 RESID 31 (D): HA 4.341 4.341 4.293 0.048 RESID 31 (D): CA 55.976 55.976 55.631 0.345 RESID 31 (D): CB 38.855 38.855 38.850 0.005 RESID 31 (D): H 7.900 7.900 8.075 -0.175 RESID 32 (L): N 117.843 117.843 120.544 -2.701 RESID 32 (L): HA 4.754 4.754 4.558 0.196 RESID 32 (L): CA 53.230 53.230 54.571 -1.341 RESID 32 (L): CB 45.435 45.435 43.467 1.968 RESID 32 (L): H 7.600 7.600 7.588 0.012 RESID 33 (S): N 115.585 115.585 119.663 -4.078 RESID 33 (S): H 8.563 8.563 8.437 0.126 RESID 34 (P): HA 4.111 4.111 4.495 -0.384 RESID 35 (H): N 111.495 111.495 115.950 -4.455 RESID 35 (H): HA 4.738 4.738 4.614 0.124 RESID 35 (H): CA 57.336 57.336 56.597 0.739 RESID 35 (H): CB 29.368 29.368 30.373 -1.005 RESID 35 (H): H 7.914 7.914 8.190 -0.276 RESID 36 (E): N 117.450 117.450 119.478 -2.028 RESID 36 (E): HA 4.543 4.543 4.056 0.487 RESID 36 (E): CA 55.664 55.664 56.832 -1.168 RESID 36 (E): CB 30.997 30.997 28.710 2.287 RESID 36 (E): H 7.849 7.849 8.422 -0.573 RESID 37 (V): N 111.225 111.225 113.543 -2.318 RESID 37 (V): HA 5.400 5.400 4.493 0.907 RESID 37 (V): CA 58.791 58.791 59.818 -1.027 RESID 37 (V): CB 35.934 35.934 33.433 2.501 RESID 37 (V): H 7.300 7.300 7.690 -0.390 RESID 38 (T): N 116.433 116.433 119.072 -2.639 RESID 38 (T): HA 4.487 4.487 4.518 -0.031 RESID 38 (T): CA 62.232 62.232 61.647 0.585 RESID 38 (T): CB 72.007 72.007 69.472 2.536 RESID 38 (T): H 8.798 8.798 8.720 0.078 RESID 39 (V): N 128.311 128.311 123.910 4.401 RESID 39 (V): HA 4.434 4.434 4.971 -0.537 RESID 39 (V): CA 62.264 62.264 60.033 2.231 RESID 39 (V): CB 31.356 31.356 33.073 -1.717 RESID 39 (V): H 9.239 9.239 8.250 0.989 RESID 40 (L): N 125.021 125.021 127.232 -2.211 RESID 40 (L): HA 4.868 4.868 4.565 0.303 RESID 40 (L): CA 53.485 53.485 53.746 -0.261 RESID 40 (L): CB 45.310 45.310 44.479 0.831 RESID 40 (L): H 9.279 9.279 8.400 0.879 RESID 41 (V): N 123.055 123.055 119.733 3.322 RESID 41 (V): HA 4.236 4.236 4.269 -0.033 RESID 41 (V): CA 62.256 62.256 60.505 1.750 RESID 41 (V): CB 34.130 34.130 33.879 0.251 RESID 41 (V): H 8.815 8.815 8.049 0.766 RESID 42 (D): N 129.451 129.451 126.916 2.535 RESID 42 (D): HA 4.293 4.293 4.463 -0.170 RESID 42 (D): H 9.288 9.288 8.454 0.834 RESID 44 (R): N 121.162 121.162 122.948 -1.786 RESID 44 (R): HA 4.981 4.981 4.693 0.288 RESID 44 (R): H 7.889 7.889 7.801 0.088 RESID 47 (P): CA 62.738 62.738 63.004 -0.266 RESID 47 (P): CB 32.266 32.266 30.693 1.573 RESID 48 (E): N 120.263 120.263 123.056 -2.793 RESID 48 (E): HA 4.142 4.142 4.032 0.110 RESID 48 (E): CA 59.506 59.506 58.374 1.132 RESID 48 (E): CB 28.180 28.180 29.112 -0.932 RESID 48 (E): H 8.871 8.871 8.394 0.477 RESID 49 (D): N 114.551 114.551 117.458 -2.907 RESID 49 (D): HA 4.829 4.829 4.488 0.341 RESID 49 (D): CA 53.517 53.517 53.341 0.176 RESID 49 (D): CB 40.100 40.100 39.774 0.326 RESID 49 (D): H 8.283 8.283 8.132 0.151 RESID 50 (Q): N 119.954 119.954 118.435 1.519 RESID 50 (Q): HA 4.431 4.431 3.894 0.537 RESID 50 (Q): H 7.585 7.585 7.662 -0.077 RESID 51 (S): HA 4.223 4.223 4.653 -0.430 RESID 51 (S): CA 59.388 59.388 57.343 2.045 RESID 51 (S): CB 63.959 63.959 64.742 -0.783 RESID 51 (S): H 8.312 8.312 8.475 -0.163 RESID 52 (V): N 122.000 122.000 121.799 0.201 RESID 52 (V): HA 2.912 2.912 4.413 -1.501 RESID 52 (V): CA 64.426 64.426 60.712 3.714 RESID 52 (V): CB 30.788 30.788 34.565 -3.777 RESID 52 (V): H 7.661 7.661 8.188 -0.527 RESID 53 (E): N 124.531 124.531 119.767 4.764 RESID 53 (E): HA 4.665 4.665 4.050 0.615 RESID 53 (E): CA 56.131 56.131 58.592 -2.461 RESID 53 (E): CB 32.251 32.251 29.854 2.397 RESID 53 (E): H 7.702 7.702 8.520 -0.818 RESID 54 (V): N 111.511 111.511 116.319 -4.808 RESID 54 (V): HA 4.861 4.861 4.264 0.597 RESID 54 (V): CA 60.009 60.009 61.034 -1.025 RESID 54 (V): CB 35.722 35.722 34.512 1.210 RESID 54 (V): H 7.045 7.045 7.515 -0.470 RESID 55 (D): N 114.847 114.847 120.597 -5.750 RESID 55 (D): CA 53.901 53.901 53.268 0.633 RESID 55 (D): CB 41.231 41.231 44.122 -2.891 RESID 55 (D): H 8.116 8.116 8.285 -0.169 RESID 56 (R): N 120.611 120.611 124.042 -3.431 RESID 56 (R): HA 5.526 5.526 4.526 1.000 RESID 56 (R): CA 55.803 55.803 55.592 0.211 RESID 56 (R): CB 32.567 32.567 31.096 1.470 RESID 56 (R): H 7.307 7.307 8.362 -1.055 RESID 57 (V): N 116.213 116.213 120.049 -3.836 RESID 57 (V): CA 59.549 59.549 58.478 1.071 RESID 57 (V): CB 35.775 35.775 35.262 0.513 RESID 57 (V): H 8.597 8.597 8.354 0.243 RESID 58 (K): N 121.254 121.254 119.673 1.581 RESID 58 (K): HA 5.452 5.452 4.646 0.806 RESID 58 (K): CA 55.229 55.229 54.686 0.543 RESID 58 (K): CB 36.265 36.265 33.799 2.466 RESID 58 (K): H 8.196 8.196 7.886 0.310 RESID 59 (V): N 122.110 122.110 118.333 3.777 RESID 59 (V): HA 4.666 4.666 5.386 -0.720 RESID 59 (V): CA 61.582 61.582 59.577 2.005 RESID 59 (V): CB 34.223 34.223 34.329 -0.106 RESID 59 (V): H 9.271 9.271 7.898 1.373 RESID 60 (L): N 128.324 128.324 124.781 3.543 RESID 60 (L): HA 4.803 4.803 4.808 -0.005 RESID 60 (L): CA 53.189 53.189 54.178 -0.989 RESID 60 (L): CB 44.412 44.412 44.329 0.083 RESID 60 (L): H 9.083 9.083 8.400 0.683 RESID 61 (R): N 124.518 124.518 126.612 -2.094 RESID 61 (R): H 8.984 8.984 8.620 0.364 RESID 63 (I): HA 4.214 4.214 4.350 -0.136 RESID 63 (I): CA 60.904 60.904 60.494 0.410 RESID 63 (I): CB 38.733 38.733 38.991 -0.258 RESID 64 (K): N 126.091 126.091 121.144 4.947 RESID 64 (K): HA 4.332 4.332 4.572 -0.240 RESID 64 (K): CA 56.789 56.789 56.032 0.757 RESID 64 (K): CB 32.678 32.678 33.334 -0.656 RESID 64 (K): H 8.536 8.536 8.383 0.153 RESID 65 (G): N 111.050 111.050 110.463 0.587 RESID 65 (G): CA 45.511 45.511 44.884 0.627 RESID 65 (G): H 8.549 8.549 8.532 0.017 N HA C CA CB H RESID 3 (V): 8.918 -0.157 ----- 0.558 1.340 0.204 RESID 4 (T): 2.428 0.378 ----- 0.923 1.620 0.133 RESID 5 (V): 7.476 -0.493 ----- 2.810 -1.597 0.993 RESID 6 (E): 3.698 0.277 ----- -0.552 0.276 0.061 RESID 7 (V): 1.849 0.267 ----- 0.434 -2.233 0.369 RESID 8 (V): 4.189 -0.206 ----- 2.648 0.038 0.729 RESID 9 (G): -0.251 ----- ----- ----- ----- 0.258 RESID 11 (E): ----- 0.433 ----- ----- ----- ----- RESID 12 (T): 4.279 0.895 ----- -0.645 1.148 0.542 RESID 13 (S): 0.588 0.072 ----- 0.516 1.252 0.567 RESID 14 (E): 0.965 -0.006 ----- 0.593 -1.267 0.056 RESID 15 (V): 2.845 0.942 ----- 1.526 -0.217 0.377 RESID 16 (A): -3.004 0.823 ----- -0.451 0.075 -0.117 RESID 17 (V): -6.236 0.211 ----- -0.687 -0.339 0.987 RESID 18 (D): 1.515 0.265 ----- -2.136 1.171 -0.106 RESID 19 (D): -0.563 0.066 ----- ----- ----- 0.392 RESID 20 (D): -0.531 0.233 ----- -1.940 -0.964 0.206 RESID 21 (G): 2.722 ----- ----- 0.027 ----- 0.081 RESID 22 (T): -0.240 0.526 ----- 1.103 2.977 1.551 RESID 23 (Y): -4.185 -0.103 ----- 2.786 -1.167 -0.856 RESID 24 (A): 1.599 0.000 ----- 1.029 -0.297 0.798 RESID 25 (D): -1.907 -0.020 ----- 1.101 -0.046 -0.182 RESID 26 (L): -0.527 -0.022 ----- 0.447 -0.364 0.389 RESID 27 (V): -1.714 -0.216 ----- 0.478 0.041 0.199 RESID 28 (R): -2.698 0.260 ----- 1.152 0.129 -0.567 RESID 29 (A): 0.080 0.160 ----- 0.178 -0.511 -0.409 RESID 30 (V): -6.778 0.543 ----- -1.774 -2.019 -0.164 RESID 31 (D): -1.752 0.048 ----- 0.345 0.005 -0.175 RESID 32 (L): -2.701 0.196 ----- -1.341 1.968 0.012 RESID 33 (S): -4.078 ----- ----- ----- ----- 0.126 RESID 34 (P): ----- -0.384 ----- ----- ----- ----- RESID 35 (H): -4.455 0.124 ----- 0.739 -1.005 -0.276 RESID 36 (E): -2.028 0.487 ----- -1.168 2.287 -0.573 RESID 37 (V): -2.318 0.907 ----- -1.027 2.501 -0.390 RESID 38 (T): -2.639 -0.031 ----- 0.585 2.536 0.078 RESID 39 (V): 4.401 -0.537 ----- 2.231 -1.717 0.989 RESID 40 (L): -2.211 0.303 ----- -0.261 0.831 0.879 RESID 41 (V): 3.322 -0.033 ----- 1.750 0.251 0.766 RESID 42 (D): 2.535 -0.170 ----- ----- ----- 0.834 RESID 44 (R): -1.786 0.288 ----- ----- ----- 0.088 RESID 47 (P): ----- ----- ----- -0.266 1.573 ----- RESID 48 (E): -2.793 0.110 ----- 1.132 -0.932 0.477 RESID 49 (D): -2.907 0.341 ----- 0.176 0.326 0.151 RESID 50 (Q): 1.519 0.537 ----- ----- ----- -0.077 RESID 51 (S): ----- -0.430 ----- 2.045 -0.783 -0.163 RESID 52 (V): 0.201 -1.501 ----- 3.714 -3.777 -0.527 RESID 53 (E): 4.764 0.615 ----- -2.461 2.397 -0.818 RESID 54 (V): -4.808 0.597 ----- -1.025 1.210 -0.470 RESID 55 (D): -5.750 ----- ----- 0.633 -2.891 -0.169 RESID 56 (R): -3.431 1.000 ----- 0.211 1.470 -1.055 RESID 57 (V): -3.836 ----- ----- 1.071 0.513 0.243 RESID 58 (K): 1.581 0.806 ----- 0.543 2.466 0.310 RESID 59 (V): 3.777 -0.720 ----- 2.005 -0.106 1.373 RESID 60 (L): 3.543 -0.005 ----- -0.989 0.083 0.683 RESID 61 (R): -2.094 ----- ----- ----- ----- 0.364 RESID 63 (I): ----- -0.136 ----- 0.410 -0.258 ----- RESID 64 (K): 4.947 -0.240 ----- 0.757 -0.656 0.153 RESID 65 (G): 0.587 ----- ----- 0.627 ----- 0.017 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 54 Average Difference: 0.003 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 57 Average Difference: -0.156 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 50 Average Difference: -0.427 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 48 Average Difference: -0.163 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 55 Average Difference: -0.190 +/- 0.551 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 121.624 2.540 RESID 2 (N): HA 5.513 5.513 4.929 0.584 RESID 2 (N): CA 52.999 52.999 52.642 0.356 RESID 2 (N): CB 39.634 39.634 39.371 0.263 RESID 2 (N): H 8.971 8.971 8.410 0.561 RESID 3 (V): N 124.563 124.563 123.522 1.041 RESID 3 (V): HA 4.355 4.355 4.257 0.098 RESID 3 (V): CA 61.075 61.075 61.158 -0.083 RESID 3 (V): CB 35.355 35.355 33.717 1.638 RESID 3 (V): H 9.224 9.224 9.100 0.124 RESID 4 (T): N 124.879 124.879 122.861 2.018 RESID 4 (T): HA 4.614 4.614 4.265 0.349 RESID 4 (T): CA 64.242 64.242 63.147 1.095 RESID 4 (T): CB 69.615 69.615 67.648 1.967 RESID 4 (T): H 8.689 8.689 8.629 0.060 RESID 5 (V): N 129.059 129.059 120.865 8.194 RESID 5 (V): HA 4.272 4.272 4.944 -0.672 RESID 5 (V): CA 61.607 61.607 59.191 2.416 RESID 5 (V): CB 32.524 32.524 34.381 -1.857 RESID 5 (V): H 9.445 9.445 8.203 1.242 RESID 6 (E): N 129.140 129.140 125.909 3.231 RESID 6 (E): HA 4.757 4.757 4.435 0.322 RESID 6 (E): CA 54.970 54.970 56.071 -1.101 RESID 6 (E): CB 30.817 30.817 30.325 0.492 RESID 6 (E): H 8.490 8.490 8.375 0.115 RESID 7 (V): N 129.123 129.123 126.394 2.729 RESID 7 (V): HA 4.583 4.583 4.619 -0.036 RESID 7 (V): CA 62.528 62.528 62.024 0.504 RESID 7 (V): CB 30.183 30.183 32.721 -2.538 RESID 7 (V): H 8.340 8.340 7.999 0.341 RESID 8 (V): N 129.891 129.891 126.247 3.644 RESID 8 (V): HA 3.670 3.670 3.980 -0.310 RESID 8 (V): CA 66.458 66.458 62.861 3.597 RESID 8 (V): CB 31.234 31.234 30.279 0.955 RESID 8 (V): H 8.609 8.609 7.775 0.834 RESID 9 (G): N 116.667 116.667 115.440 1.227 RESID 9 (G): H 9.128 9.128 8.749 0.379 RESID 11 (E): HA 4.622 4.622 4.177 0.445 RESID 12 (T): N 120.374 120.374 114.189 6.185 RESID 12 (T): HA 5.353 5.353 4.561 0.792 RESID 12 (T): CA 62.307 62.307 61.838 0.469 RESID 12 (T): CB 70.669 70.669 69.509 1.160 RESID 12 (T): H 8.876 8.876 8.288 0.588 RESID 13 (S): N 122.186 122.186 122.929 -0.743 RESID 13 (S): HA 4.887 4.887 4.847 0.040 RESID 13 (S): CA 57.740 57.740 57.113 0.627 RESID 13 (S): CB 66.716 66.716 66.157 0.559 RESID 13 (S): H 8.850 8.850 8.278 0.572 RESID 14 (E): N 122.958 122.958 122.208 0.750 RESID 14 (E): HA 5.042 5.042 4.688 0.354 RESID 14 (E): CA 55.686 55.686 56.029 -0.343 RESID 14 (E): CB 30.487 30.487 30.442 0.045 RESID 14 (E): H 8.639 8.639 8.571 0.068 RESID 15 (V): N 123.906 123.906 117.869 6.037 RESID 15 (V): HA 4.472 4.472 4.305 0.167 RESID 15 (V): CA 60.589 60.589 59.318 1.271 RESID 15 (V): CB 35.210 35.210 35.879 -0.669 RESID 15 (V): H 9.120 9.120 8.665 0.455 RESID 16 (A): N 126.922 126.922 126.641 0.281 RESID 16 (A): HA 5.251 5.251 4.428 0.823 RESID 16 (A): CA 51.060 51.060 51.392 -0.332 RESID 16 (A): CB 19.434 19.434 19.297 0.137 RESID 16 (A): H 8.322 8.322 8.284 0.038 RESID 17 (V): N 118.038 118.038 118.327 -0.289 RESID 17 (V): HA 4.545 4.545 4.431 0.114 RESID 17 (V): CA 59.556 59.556 59.760 -0.204 RESID 17 (V): CB 35.224 35.224 34.287 0.937 RESID 17 (V): H 8.551 8.551 7.770 0.781 RESID 18 (D): N 123.842 123.842 124.966 -1.124 RESID 18 (D): HA 4.610 4.610 4.497 0.113 RESID 18 (D): CA 54.590 54.590 58.032 -3.442 RESID 18 (D): CB 41.800 41.800 40.491 1.309 RESID 18 (D): H 8.572 8.572 8.913 -0.341 RESID 19 (D): N 120.245 120.245 118.558 1.687 RESID 19 (D): HA 4.408 4.408 4.310 0.098 RESID 19 (D): H 8.672 8.672 8.298 0.374 RESID 20 (D): N 116.964 116.964 117.909 -0.945 RESID 20 (D): HA 4.760 4.760 4.453 0.307 RESID 20 (D): CA 53.544 53.544 56.523 -2.979 RESID 20 (D): CB 39.934 39.934 41.272 -1.338 RESID 20 (D): H 8.303 8.303 7.759 0.544 RESID 21 (G): N 109.011 109.011 108.047 0.964 RESID 21 (G): CA 45.504 45.504 45.324 0.180 RESID 21 (G): H 8.075 8.075 8.596 -0.521 RESID 22 (T): N 112.343 112.343 112.902 -0.559 RESID 22 (T): HA 5.032 5.032 4.513 0.519 RESID 22 (T): CA 60.276 60.276 59.830 0.446 RESID 22 (T): CB 73.687 73.687 70.516 3.171 RESID 22 (T): H 9.061 9.061 7.634 1.427 RESID 23 (Y): N 118.473 118.473 119.426 -0.953 RESID 23 (Y): HA 4.038 4.038 4.108 -0.070 RESID 23 (Y): CA 64.560 64.560 60.701 3.859 RESID 23 (Y): CB 37.257 37.257 36.347 0.910 RESID 23 (Y): H 7.916 7.916 8.530 -0.614 RESID 24 (A): N 121.801 121.801 120.977 0.824 RESID 24 (A): HA 3.945 3.945 3.812 0.133 RESID 24 (A): CA 55.858 55.858 54.471 1.387 RESID 24 (A): CB 17.968 17.968 17.425 0.542 RESID 24 (A): H 9.102 9.102 7.386 1.716 RESID 25 (D): N 116.991 116.991 118.492 -1.501 RESID 25 (D): HA 4.362 4.362 4.318 0.044 RESID 25 (D): CA 58.006 58.006 57.232 0.774 RESID 25 (D): CB 40.541 40.541 40.373 0.168 RESID 25 (D): H 7.607 7.607 7.796 -0.189 RESID 26 (L): N 120.211 120.211 120.466 -0.255 RESID 26 (L): HA 3.921 3.921 4.059 -0.138 RESID 26 (L): CA 58.069 58.069 58.156 -0.087 RESID 26 (L): CB 41.547 41.547 42.103 -0.556 RESID 26 (L): H 7.668 7.668 7.409 0.259 RESID 27 (V): N 116.006 116.006 116.954 -0.948 RESID 27 (V): HA 3.400 3.400 3.727 -0.327 RESID 27 (V): CA 66.477 66.477 65.696 0.781 RESID 27 (V): CB 31.539 31.539 31.392 0.147 RESID 27 (V): H 7.520 7.520 7.196 0.324 RESID 28 (R): N 117.996 117.996 120.743 -2.747 RESID 28 (R): HA 4.461 4.461 3.959 0.502 RESID 28 (R): CA 59.874 59.874 59.256 0.618 RESID 28 (R): CB 30.034 30.034 30.184 -0.150 RESID 28 (R): H 8.112 8.112 8.223 -0.111 RESID 29 (A): N 122.020 122.020 120.934 1.086 RESID 29 (A): HA 4.326 4.326 4.160 0.166 RESID 29 (A): CA 54.705 54.705 54.397 0.308 RESID 29 (A): CB 18.131 18.131 18.850 -0.719 RESID 29 (A): H 7.834 7.834 8.309 -0.475 RESID 30 (V): N 110.431 110.431 117.638 -7.207 RESID 30 (V): HA 4.594 4.594 4.036 0.558 RESID 30 (V): CA 60.736 60.736 62.420 -1.684 RESID 30 (V): CB 29.817 29.817 31.874 -2.057 RESID 30 (V): H 7.280 7.280 7.448 -0.168 RESID 31 (D): N 115.229 115.229 118.815 -3.586 RESID 31 (D): HA 4.341 4.341 4.287 0.054 RESID 31 (D): CA 55.976 55.976 55.365 0.611 RESID 31 (D): CB 38.855 38.855 39.715 -0.861 RESID 31 (D): H 7.900 7.900 7.990 -0.090 RESID 32 (L): N 117.843 117.843 119.199 -1.356 RESID 32 (L): HA 4.754 4.754 4.482 0.272 RESID 32 (L): CA 53.230 53.230 54.801 -1.571 RESID 32 (L): CB 45.435 45.435 42.804 2.631 RESID 32 (L): H 7.600 7.600 7.543 0.057 RESID 33 (S): N 115.585 115.585 115.829 -0.244 RESID 33 (S): H 8.563 8.563 7.898 0.665 RESID 34 (P): HA 4.111 4.111 4.426 -0.315 RESID 35 (H): N 111.495 111.495 115.655 -4.160 RESID 35 (H): HA 4.738 4.738 4.509 0.229 RESID 35 (H): CA 57.336 57.336 56.747 0.589 RESID 35 (H): CB 29.368 29.368 30.284 -0.916 RESID 35 (H): H 7.914 7.914 7.954 -0.040 RESID 36 (E): N 117.450 117.450 118.273 -0.823 RESID 36 (E): HA 4.543 4.543 4.042 0.501 RESID 36 (E): CA 55.664 55.664 56.678 -1.014 RESID 36 (E): CB 30.997 30.997 28.707 2.290 RESID 36 (E): H 7.849 7.849 8.280 -0.431 RESID 37 (V): N 111.225 111.225 114.931 -3.706 RESID 37 (V): HA 5.400 5.400 4.465 0.935 RESID 37 (V): CA 58.791 58.791 60.700 -1.909 RESID 37 (V): CB 35.934 35.934 34.234 1.700 RESID 37 (V): H 7.300 7.300 7.642 -0.342 RESID 38 (T): N 116.433 116.433 120.625 -4.192 RESID 38 (T): HA 4.487 4.487 4.537 -0.050 RESID 38 (T): CA 62.232 62.232 62.800 -0.568 RESID 38 (T): CB 72.007 72.007 69.431 2.576 RESID 38 (T): H 8.798 8.798 8.741 0.057 RESID 39 (V): N 128.311 128.311 121.269 7.042 RESID 39 (V): HA 4.434 4.434 4.439 -0.005 RESID 39 (V): CA 62.264 62.264 60.661 1.603 RESID 39 (V): CB 31.356 31.356 32.750 -1.394 RESID 39 (V): H 9.239 9.239 8.331 0.908 RESID 40 (L): N 125.021 125.021 126.984 -1.963 RESID 40 (L): HA 4.868 4.868 4.662 0.206 RESID 40 (L): CA 53.485 53.485 53.638 -0.153 RESID 40 (L): CB 45.310 45.310 45.310 0.000 RESID 40 (L): H 9.279 9.279 7.931 1.348 RESID 41 (V): N 123.055 123.055 121.615 1.440 RESID 41 (V): HA 4.236 4.236 4.224 0.012 RESID 41 (V): CA 62.256 62.256 60.760 1.496 RESID 41 (V): CB 34.130 34.130 32.909 1.221 RESID 41 (V): H 8.815 8.815 8.417 0.398 RESID 42 (D): N 129.451 129.451 126.095 3.356 RESID 42 (D): HA 4.293 4.293 4.502 -0.209 RESID 42 (D): H 9.288 9.288 8.662 0.626 RESID 44 (R): N 121.162 121.162 119.733 1.429 RESID 44 (R): HA 4.981 4.981 4.724 0.257 RESID 44 (R): H 7.889 7.889 7.327 0.562 RESID 47 (P): CA 62.738 62.738 62.427 0.311 RESID 47 (P): CB 32.266 32.266 30.631 1.635 RESID 48 (E): N 120.263 120.263 120.559 -0.296 RESID 48 (E): HA 4.142 4.142 4.087 0.055 RESID 48 (E): CA 59.506 59.506 58.466 1.040 RESID 48 (E): CB 28.180 28.180 29.678 -1.498 RESID 48 (E): H 8.871 8.871 7.853 1.018 RESID 49 (D): N 114.551 114.551 118.300 -3.749 RESID 49 (D): HA 4.829 4.829 4.708 0.121 RESID 49 (D): CA 53.517 53.517 55.277 -1.760 RESID 49 (D): CB 40.100 40.100 41.362 -1.262 RESID 49 (D): H 8.283 8.283 8.421 -0.138 RESID 50 (Q): N 119.954 119.954 119.761 0.193 RESID 50 (Q): HA 4.431 4.431 4.288 0.143 RESID 50 (Q): H 7.585 7.585 7.656 -0.071 RESID 51 (S): HA 4.223 4.223 4.686 -0.463 RESID 51 (S): CA 59.388 59.388 57.596 1.792 RESID 51 (S): CB 63.959 63.959 61.722 2.237 RESID 51 (S): H 8.312 8.312 8.706 -0.394 RESID 52 (V): N 122.000 122.000 120.100 1.900 RESID 52 (V): HA 2.912 2.912 4.615 -1.703 RESID 52 (V): CA 64.426 64.426 60.265 4.161 RESID 52 (V): CB 30.788 30.788 34.585 -3.797 RESID 52 (V): H 7.661 7.661 7.534 0.127 RESID 53 (E): N 124.531 124.531 119.286 5.245 RESID 53 (E): HA 4.665 4.665 4.422 0.243 RESID 53 (E): CA 56.131 56.131 57.174 -1.043 RESID 53 (E): CB 32.251 32.251 30.631 1.620 RESID 53 (E): H 7.702 7.702 8.509 -0.807 RESID 54 (V): N 111.511 111.511 112.877 -1.366 RESID 54 (V): HA 4.861 4.861 4.327 0.534 RESID 54 (V): CA 60.009 60.009 60.378 -0.369 RESID 54 (V): CB 35.722 35.722 34.982 0.740 RESID 54 (V): H 7.045 7.045 7.396 -0.351 RESID 55 (D): N 114.847 114.847 121.002 -6.155 RESID 55 (D): CA 53.901 53.901 53.307 0.594 RESID 55 (D): CB 41.231 41.231 44.290 -3.059 RESID 55 (D): H 8.116 8.116 8.341 -0.225 RESID 56 (R): N 120.611 120.611 122.932 -2.321 RESID 56 (R): HA 5.526 5.526 4.491 1.035 RESID 56 (R): CA 55.803 55.803 55.761 0.042 RESID 56 (R): CB 32.567 32.567 30.901 1.666 RESID 56 (R): H 7.307 7.307 8.361 -1.054 RESID 57 (V): N 116.213 116.213 119.766 -3.553 RESID 57 (V): CA 59.549 59.549 59.224 0.325 RESID 57 (V): CB 35.775 35.775 35.398 0.377 RESID 57 (V): H 8.597 8.597 8.361 0.236 RESID 58 (K): N 121.254 121.254 119.857 1.397 RESID 58 (K): HA 5.452 5.452 4.732 0.720 RESID 58 (K): CA 55.229 55.229 54.777 0.452 RESID 58 (K): CB 36.265 36.265 33.588 2.677 RESID 58 (K): H 8.196 8.196 7.893 0.303 RESID 59 (V): N 122.110 122.110 119.495 2.615 RESID 59 (V): HA 4.666 4.666 5.273 -0.607 RESID 59 (V): CA 61.582 61.582 59.990 1.592 RESID 59 (V): CB 34.223 34.223 33.759 0.464 RESID 59 (V): H 9.271 9.271 8.491 0.780 RESID 60 (L): N 128.324 128.324 125.772 2.552 RESID 60 (L): HA 4.803 4.803 4.786 0.017 RESID 60 (L): CA 53.189 53.189 53.943 -0.754 RESID 60 (L): CB 44.412 44.412 44.245 0.167 RESID 60 (L): H 9.083 9.083 8.286 0.797 RESID 61 (R): N 124.518 124.518 125.652 -1.134 RESID 61 (R): H 8.984 8.984 8.668 0.316 RESID 63 (I): HA 4.214 4.214 4.348 -0.134 RESID 63 (I): CA 60.904 60.904 61.238 -0.334 RESID 63 (I): CB 38.733 38.733 39.650 -0.917 RESID 64 (K): N 126.091 126.091 125.934 0.157 RESID 64 (K): HA 4.332 4.332 4.177 0.155 RESID 64 (K): CA 56.789 56.789 56.857 -0.068 RESID 64 (K): CB 32.678 32.678 32.418 0.260 RESID 64 (K): H 8.536 8.536 8.737 -0.201 RESID 65 (G): N 111.050 111.050 109.547 1.503 RESID 65 (G): CA 45.511 45.511 44.523 0.988 RESID 65 (G): H 8.549 8.549 8.283 0.266 N HA C CA CB H RESID 3 (V): 1.041 0.098 ----- -0.083 1.638 0.124 RESID 4 (T): 2.018 0.349 ----- 1.095 1.967 0.060 RESID 5 (V): 8.194 -0.672 ----- 2.416 -1.857 1.242 RESID 6 (E): 3.231 0.322 ----- -1.101 0.492 0.115 RESID 7 (V): 2.729 -0.036 ----- 0.504 -2.538 0.341 RESID 8 (V): 3.644 -0.310 ----- 3.597 0.955 0.834 RESID 9 (G): 1.227 ----- ----- ----- ----- 0.379 RESID 11 (E): ----- 0.445 ----- ----- ----- ----- RESID 12 (T): 6.185 0.792 ----- 0.469 1.160 0.588 RESID 13 (S): -0.743 0.040 ----- 0.627 0.559 0.572 RESID 14 (E): 0.750 0.354 ----- -0.343 0.045 0.068 RESID 15 (V): 6.037 0.167 ----- 1.271 -0.669 0.455 RESID 16 (A): 0.281 0.823 ----- -0.332 0.137 0.038 RESID 17 (V): -0.289 0.114 ----- -0.204 0.937 0.781 RESID 18 (D): -1.124 0.113 ----- -3.442 1.309 -0.341 RESID 19 (D): 1.687 0.098 ----- ----- ----- 0.374 RESID 20 (D): -0.945 0.307 ----- -2.979 -1.338 0.544 RESID 21 (G): 0.964 ----- ----- 0.180 ----- -0.521 RESID 22 (T): -0.559 0.519 ----- 0.446 3.171 1.427 RESID 23 (Y): -0.953 -0.070 ----- 3.859 0.910 -0.614 RESID 24 (A): 0.824 0.133 ----- 1.387 0.542 1.716 RESID 25 (D): -1.501 0.044 ----- 0.774 0.168 -0.189 RESID 26 (L): -0.255 -0.138 ----- -0.087 -0.556 0.259 RESID 27 (V): -0.948 -0.327 ----- 0.781 0.147 0.324 RESID 28 (R): -2.747 0.502 ----- 0.618 -0.150 -0.111 RESID 29 (A): 1.086 0.166 ----- 0.308 -0.719 -0.475 RESID 30 (V): -7.207 0.558 ----- -1.684 -2.057 -0.168 RESID 31 (D): -3.586 0.054 ----- 0.611 -0.861 -0.090 RESID 32 (L): -1.356 0.272 ----- -1.571 2.631 0.057 RESID 33 (S): -0.244 ----- ----- ----- ----- 0.665 RESID 34 (P): ----- -0.315 ----- ----- ----- ----- RESID 35 (H): -4.160 0.229 ----- 0.589 -0.916 -0.040 RESID 36 (E): -0.823 0.501 ----- -1.014 2.290 -0.431 RESID 37 (V): -3.706 0.935 ----- -1.909 1.700 -0.342 RESID 38 (T): -4.192 -0.050 ----- -0.568 2.576 0.057 RESID 39 (V): 7.042 -0.005 ----- 1.603 -1.394 0.908 RESID 40 (L): -1.963 0.206 ----- -0.153 0.000 1.348 RESID 41 (V): 1.440 0.012 ----- 1.496 1.221 0.398 RESID 42 (D): 3.356 -0.209 ----- ----- ----- 0.626 RESID 44 (R): 1.429 0.257 ----- ----- ----- 0.562 RESID 47 (P): ----- ----- ----- 0.311 1.635 ----- RESID 48 (E): -0.296 0.055 ----- 1.040 -1.498 1.018 RESID 49 (D): -3.749 0.121 ----- -1.760 -1.262 -0.138 RESID 50 (Q): 0.193 0.143 ----- ----- ----- -0.071 RESID 51 (S): ----- -0.463 ----- 1.792 2.237 -0.394 RESID 52 (V): 1.900 -1.703 ----- 4.161 -3.797 0.127 RESID 53 (E): 5.245 0.243 ----- -1.043 1.620 -0.807 RESID 54 (V): -1.366 0.534 ----- -0.369 0.740 -0.351 RESID 55 (D): -6.155 ----- ----- 0.594 -3.059 -0.225 RESID 56 (R): -2.321 1.035 ----- 0.042 1.666 -1.054 RESID 57 (V): -3.553 ----- ----- 0.325 0.377 0.236 RESID 58 (K): 1.397 0.720 ----- 0.452 2.677 0.303 RESID 59 (V): 2.615 -0.607 ----- 1.592 0.464 0.780 RESID 60 (L): 2.552 0.017 ----- -0.754 0.167 0.797 RESID 61 (R): -1.134 ----- ----- ----- ----- 0.316 RESID 63 (I): ----- -0.134 ----- -0.334 -0.917 ----- RESID 64 (K): 0.157 0.155 ----- -0.068 0.260 -0.201 RESID 65 (G): 1.503 ----- ----- 0.988 ----- 0.266 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 54 Average Difference: -0.285 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 57 Average Difference: -0.153 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 50 Average Difference: -0.290 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 48 Average Difference: -0.272 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 55 Average Difference: -0.231 +/- 0.563 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 119.751 4.413 RESID 2 (N): HA 5.513 5.513 4.984 0.529 RESID 2 (N): CA 52.999 52.999 52.633 0.366 RESID 2 (N): CB 39.634 39.634 39.676 -0.042 RESID 2 (N): H 8.971 8.971 8.421 0.550 RESID 3 (V): N 124.563 124.563 123.078 1.485 RESID 3 (V): HA 4.355 4.355 4.368 -0.013 RESID 3 (V): CA 61.075 61.075 60.269 0.806 RESID 3 (V): CB 35.355 35.355 35.131 0.224 RESID 3 (V): H 9.224 9.224 8.928 0.296 RESID 4 (T): N 124.879 124.879 123.682 1.197 RESID 4 (T): HA 4.614 4.614 4.420 0.194 RESID 4 (T): CA 64.242 64.242 63.825 0.417 RESID 4 (T): CB 69.615 69.615 68.560 1.055 RESID 4 (T): H 8.689 8.689 8.583 0.106 RESID 5 (V): N 129.059 129.059 122.411 6.648 RESID 5 (V): HA 4.272 4.272 5.030 -0.758 RESID 5 (V): CA 61.607 61.607 58.497 3.110 RESID 5 (V): CB 32.524 32.524 34.170 -1.646 RESID 5 (V): H 9.445 9.445 9.058 0.387 RESID 6 (E): N 129.140 129.140 125.013 4.127 RESID 6 (E): HA 4.757 4.757 4.349 0.408 RESID 6 (E): CA 54.970 54.970 55.494 -0.524 RESID 6 (E): CB 30.817 30.817 30.933 -0.116 RESID 6 (E): H 8.490 8.490 8.139 0.351 RESID 7 (V): N 129.123 129.123 127.063 2.060 RESID 7 (V): HA 4.583 4.583 4.552 0.031 RESID 7 (V): CA 62.528 62.528 60.297 2.231 RESID 7 (V): CB 30.183 30.183 33.065 -2.882 RESID 7 (V): H 8.340 8.340 8.333 0.007 RESID 8 (V): N 129.891 129.891 127.782 2.109 RESID 8 (V): HA 3.670 3.670 3.957 -0.287 RESID 8 (V): CA 66.458 66.458 63.965 2.493 RESID 8 (V): CB 31.234 31.234 30.965 0.269 RESID 8 (V): H 8.609 8.609 7.969 0.640 RESID 9 (G): N 116.667 116.667 116.692 -0.025 RESID 9 (G): H 9.128 9.128 8.323 0.805 RESID 11 (E): HA 4.622 4.622 4.115 0.507 RESID 12 (T): N 120.374 120.374 115.869 4.505 RESID 12 (T): HA 5.353 5.353 4.706 0.647 RESID 12 (T): CA 62.307 62.307 61.571 0.736 RESID 12 (T): CB 70.669 70.669 70.555 0.114 RESID 12 (T): H 8.876 8.876 8.374 0.502 RESID 13 (S): N 122.186 122.186 122.766 -0.580 RESID 13 (S): HA 4.887 4.887 4.908 -0.021 RESID 13 (S): CA 57.740 57.740 57.698 0.042 RESID 13 (S): CB 66.716 66.716 66.069 0.648 RESID 13 (S): H 8.850 8.850 8.644 0.206 RESID 14 (E): N 122.958 122.958 122.469 0.489 RESID 14 (E): HA 5.042 5.042 5.389 -0.347 RESID 14 (E): CA 55.686 55.686 55.382 0.304 RESID 14 (E): CB 30.487 30.487 32.802 -2.315 RESID 14 (E): H 8.639 8.639 8.371 0.268 RESID 15 (V): N 123.906 123.906 123.279 0.627 RESID 15 (V): HA 4.472 4.472 4.438 0.034 RESID 15 (V): CA 60.589 60.589 58.966 1.623 RESID 15 (V): CB 35.210 35.210 35.704 -0.494 RESID 15 (V): H 9.120 9.120 8.864 0.256 RESID 16 (A): N 126.922 126.922 129.828 -2.906 RESID 16 (A): HA 5.251 5.251 5.001 0.250 RESID 16 (A): CA 51.060 51.060 51.371 -0.311 RESID 16 (A): CB 19.434 19.434 19.582 -0.148 RESID 16 (A): H 8.322 8.322 8.605 -0.283 RESID 17 (V): N 118.038 118.038 118.790 -0.752 RESID 17 (V): HA 4.545 4.545 4.501 0.044 RESID 17 (V): CA 59.556 59.556 59.893 -0.337 RESID 17 (V): CB 35.224 35.224 34.771 0.453 RESID 17 (V): H 8.551 8.551 7.828 0.723 RESID 18 (D): N 123.842 123.842 122.766 1.076 RESID 18 (D): HA 4.610 4.610 4.348 0.262 RESID 18 (D): CA 54.590 54.590 57.881 -3.291 RESID 18 (D): CB 41.800 41.800 40.622 1.178 RESID 18 (D): H 8.572 8.572 8.808 -0.236 RESID 19 (D): N 120.245 120.245 117.661 2.584 RESID 19 (D): HA 4.408 4.408 4.346 0.062 RESID 19 (D): H 8.672 8.672 8.383 0.289 RESID 20 (D): N 116.964 116.964 118.801 -1.837 RESID 20 (D): HA 4.760 4.760 4.379 0.381 RESID 20 (D): CA 53.544 53.544 55.895 -2.351 RESID 20 (D): CB 39.934 39.934 41.590 -1.656 RESID 20 (D): H 8.303 8.303 7.691 0.612 RESID 21 (G): N 109.011 109.011 108.331 0.680 RESID 21 (G): CA 45.504 45.504 45.103 0.401 RESID 21 (G): H 8.075 8.075 7.989 0.086 RESID 22 (T): N 112.343 112.343 113.520 -1.177 RESID 22 (T): HA 5.032 5.032 4.581 0.451 RESID 22 (T): CA 60.276 60.276 59.313 0.963 RESID 22 (T): CB 73.687 73.687 70.316 3.371 RESID 22 (T): H 9.061 9.061 8.455 0.606 RESID 23 (Y): N 118.473 118.473 122.999 -4.526 RESID 23 (Y): HA 4.038 4.038 4.152 -0.114 RESID 23 (Y): CA 64.560 64.560 61.337 3.224 RESID 23 (Y): CB 37.257 37.257 37.881 -0.624 RESID 23 (Y): H 7.916 7.916 8.660 -0.744 RESID 24 (A): N 121.801 121.801 120.125 1.676 RESID 24 (A): HA 3.945 3.945 3.920 0.025 RESID 24 (A): CA 55.858 55.858 55.035 0.823 RESID 24 (A): CB 17.968 17.968 17.672 0.296 RESID 24 (A): H 9.102 9.102 8.563 0.539 RESID 25 (D): N 116.991 116.991 118.969 -1.978 RESID 25 (D): HA 4.362 4.362 4.324 0.038 RESID 25 (D): CA 58.006 58.006 56.979 1.027 RESID 25 (D): CB 40.541 40.541 39.978 0.563 RESID 25 (D): H 7.607 7.607 7.672 -0.065 RESID 26 (L): N 120.211 120.211 120.817 -0.606 RESID 26 (L): HA 3.921 3.921 4.004 -0.083 RESID 26 (L): CA 58.069 58.069 57.539 0.530 RESID 26 (L): CB 41.547 41.547 41.282 0.265 RESID 26 (L): H 7.668 7.668 7.284 0.384 RESID 27 (V): N 116.006 116.006 117.492 -1.486 RESID 27 (V): HA 3.400 3.400 3.475 -0.075 RESID 27 (V): CA 66.477 66.477 66.245 0.232 RESID 27 (V): CB 31.539 31.539 31.328 0.211 RESID 27 (V): H 7.520 7.520 7.279 0.241 RESID 28 (R): N 117.996 117.996 120.055 -2.059 RESID 28 (R): HA 4.461 4.461 4.044 0.417 RESID 28 (R): CA 59.874 59.874 58.444 1.430 RESID 28 (R): CB 30.034 30.034 29.441 0.593 RESID 28 (R): H 8.112 8.112 7.942 0.170 RESID 29 (A): N 122.020 122.020 121.191 0.829 RESID 29 (A): HA 4.326 4.326 4.156 0.170 RESID 29 (A): CA 54.705 54.705 54.475 0.230 RESID 29 (A): CB 18.131 18.131 18.586 -0.455 RESID 29 (A): H 7.834 7.834 8.123 -0.289 RESID 30 (V): N 110.431 110.431 117.650 -7.219 RESID 30 (V): HA 4.594 4.594 4.037 0.557 RESID 30 (V): CA 60.736 60.736 62.774 -2.038 RESID 30 (V): CB 29.817 29.817 31.807 -1.990 RESID 30 (V): H 7.280 7.280 7.319 -0.039 RESID 31 (D): N 115.229 115.229 118.490 -3.261 RESID 31 (D): HA 4.341 4.341 4.334 0.007 RESID 31 (D): CA 55.976 55.976 55.635 0.341 RESID 31 (D): CB 38.855 38.855 38.988 -0.133 RESID 31 (D): H 7.900 7.900 8.083 -0.183 RESID 32 (L): N 117.843 117.843 119.159 -1.316 RESID 32 (L): HA 4.754 4.754 4.500 0.254 RESID 32 (L): CA 53.230 53.230 54.207 -0.977 RESID 32 (L): CB 45.435 45.435 42.882 2.553 RESID 32 (L): H 7.600 7.600 7.325 0.275 RESID 33 (S): N 115.585 115.585 115.296 0.289 RESID 33 (S): H 8.563 8.563 7.856 0.707 RESID 34 (P): HA 4.111 4.111 4.498 -0.387 RESID 35 (H): N 111.495 111.495 116.129 -4.634 RESID 35 (H): HA 4.738 4.738 4.578 0.160 RESID 35 (H): CA 57.336 57.336 56.499 0.837 RESID 35 (H): CB 29.368 29.368 30.574 -1.206 RESID 35 (H): H 7.914 7.914 8.041 -0.127 RESID 36 (E): N 117.450 117.450 118.984 -1.534 RESID 36 (E): HA 4.543 4.543 3.975 0.568 RESID 36 (E): CA 55.664 55.664 57.236 -1.572 RESID 36 (E): CB 30.997 30.997 28.281 2.716 RESID 36 (E): H 7.849 7.849 8.359 -0.510 RESID 37 (V): N 111.225 111.225 113.477 -2.252 RESID 37 (V): HA 5.400 5.400 4.441 0.959 RESID 37 (V): CA 58.791 58.791 60.166 -1.375 RESID 37 (V): CB 35.934 35.934 34.025 1.909 RESID 37 (V): H 7.300 7.300 7.540 -0.240 RESID 38 (T): N 116.433 116.433 118.753 -2.320 RESID 38 (T): HA 4.487 4.487 4.548 -0.061 RESID 38 (T): CA 62.232 62.232 61.292 0.940 RESID 38 (T): CB 72.007 72.007 69.854 2.153 RESID 38 (T): H 8.798 8.798 8.680 0.118 RESID 39 (V): N 128.311 128.311 123.718 4.593 RESID 39 (V): HA 4.434 4.434 4.417 0.017 RESID 39 (V): CA 62.264 62.264 60.786 1.478 RESID 39 (V): CB 31.356 31.356 32.644 -1.288 RESID 39 (V): H 9.239 9.239 8.244 0.995 RESID 40 (L): N 125.021 125.021 127.926 -2.905 RESID 40 (L): HA 4.868 4.868 4.655 0.213 RESID 40 (L): CA 53.485 53.485 53.773 -0.288 RESID 40 (L): CB 45.310 45.310 45.064 0.246 RESID 40 (L): H 9.279 9.279 7.979 1.300 RESID 41 (V): N 123.055 123.055 121.208 1.847 RESID 41 (V): HA 4.236 4.236 4.228 0.008 RESID 41 (V): CA 62.256 62.256 60.808 1.448 RESID 41 (V): CB 34.130 34.130 33.108 1.022 RESID 41 (V): H 8.815 8.815 8.393 0.422 RESID 42 (D): N 129.451 129.451 126.973 2.478 RESID 42 (D): HA 4.293 4.293 4.504 -0.211 RESID 42 (D): H 9.288 9.288 8.722 0.566 RESID 44 (R): N 121.162 121.162 119.427 1.735 RESID 44 (R): HA 4.981 4.981 4.742 0.239 RESID 44 (R): H 7.889 7.889 7.299 0.590 RESID 47 (P): CA 62.738 62.738 63.864 -1.126 RESID 47 (P): CB 32.266 32.266 31.791 0.475 RESID 48 (E): N 120.263 120.263 118.615 1.648 RESID 48 (E): HA 4.142 4.142 4.067 0.075 RESID 48 (E): CA 59.506 59.506 58.556 0.950 RESID 48 (E): CB 28.180 28.180 28.549 -0.369 RESID 48 (E): H 8.871 8.871 8.380 0.491 RESID 49 (D): N 114.551 114.551 119.133 -4.582 RESID 49 (D): HA 4.829 4.829 4.798 0.031 RESID 49 (D): CA 53.517 53.517 54.614 -1.097 RESID 49 (D): CB 40.100 40.100 40.855 -0.755 RESID 49 (D): H 8.283 8.283 7.839 0.444 RESID 50 (Q): N 119.954 119.954 118.281 1.673 RESID 50 (Q): HA 4.431 4.431 4.603 -0.172 RESID 50 (Q): H 7.585 7.585 7.598 -0.013 RESID 51 (S): HA 4.223 4.223 4.464 -0.241 RESID 51 (S): CA 59.388 59.388 58.083 1.306 RESID 51 (S): CB 63.959 63.959 63.801 0.158 RESID 51 (S): H 8.312 8.312 8.282 0.030 RESID 52 (V): N 122.000 122.000 121.184 0.816 RESID 52 (V): HA 2.912 2.912 3.942 -1.030 RESID 52 (V): CA 64.426 64.426 63.090 1.336 RESID 52 (V): CB 30.788 30.788 32.256 -1.468 RESID 52 (V): H 7.661 7.661 8.516 -0.855 RESID 53 (E): N 124.531 124.531 122.619 1.912 RESID 53 (E): HA 4.665 4.665 4.069 0.596 RESID 53 (E): CA 56.131 56.131 57.844 -1.713 RESID 53 (E): CB 32.251 32.251 30.088 2.163 RESID 53 (E): H 7.702 7.702 8.530 -0.828 RESID 54 (V): N 111.511 111.511 118.593 -7.082 RESID 54 (V): HA 4.861 4.861 4.166 0.695 RESID 54 (V): CA 60.009 60.009 60.874 -0.865 RESID 54 (V): CB 35.722 35.722 33.085 2.637 RESID 54 (V): H 7.045 7.045 7.578 -0.533 RESID 55 (D): N 114.847 114.847 121.286 -6.439 RESID 55 (D): CA 53.901 53.901 52.905 0.996 RESID 55 (D): CB 41.231 41.231 44.088 -2.857 RESID 55 (D): H 8.116 8.116 8.264 -0.148 RESID 56 (R): N 120.611 120.611 124.557 -3.946 RESID 56 (R): HA 5.526 5.526 4.569 0.957 RESID 56 (R): CA 55.803 55.803 55.688 0.115 RESID 56 (R): CB 32.567 32.567 31.271 1.296 RESID 56 (R): H 7.307 7.307 8.349 -1.042 RESID 57 (V): N 116.213 116.213 119.194 -2.981 RESID 57 (V): CA 59.549 59.549 59.286 0.263 RESID 57 (V): CB 35.775 35.775 35.258 0.518 RESID 57 (V): H 8.597 8.597 8.352 0.245 RESID 58 (K): N 121.254 121.254 119.064 2.190 RESID 58 (K): HA 5.452 5.452 4.797 0.655 RESID 58 (K): CA 55.229 55.229 54.662 0.567 RESID 58 (K): CB 36.265 36.265 33.710 2.555 RESID 58 (K): H 8.196 8.196 7.888 0.308 RESID 59 (V): N 122.110 122.110 119.281 2.829 RESID 59 (V): HA 4.666 4.666 5.303 -0.637 RESID 59 (V): CA 61.582 61.582 60.004 1.578 RESID 59 (V): CB 34.223 34.223 33.811 0.412 RESID 59 (V): H 9.271 9.271 7.991 1.280 RESID 60 (L): N 128.324 128.324 125.870 2.454 RESID 60 (L): HA 4.803 4.803 4.817 -0.014 RESID 60 (L): CA 53.189 53.189 53.850 -0.661 RESID 60 (L): CB 44.412 44.412 44.753 -0.341 RESID 60 (L): H 9.083 9.083 8.043 1.040 RESID 61 (R): N 124.518 124.518 125.029 -0.511 RESID 61 (R): H 8.984 8.984 8.603 0.381 RESID 63 (I): HA 4.214 4.214 4.337 -0.123 RESID 63 (I): CA 60.904 60.904 59.945 0.959 RESID 63 (I): CB 38.733 38.733 41.343 -2.610 RESID 64 (K): N 126.091 126.091 126.563 -0.472 RESID 64 (K): HA 4.332 4.332 4.644 -0.312 RESID 64 (K): CA 56.789 56.789 55.855 0.934 RESID 64 (K): CB 32.678 32.678 33.178 -0.500 RESID 64 (K): H 8.536 8.536 8.527 0.009 RESID 65 (G): N 111.050 111.050 109.181 1.869 RESID 65 (G): CA 45.511 45.511 44.968 0.543 RESID 65 (G): H 8.549 8.549 8.479 0.070 N HA C CA CB H RESID 3 (V): 1.485 -0.013 ----- 0.806 0.224 0.296 RESID 4 (T): 1.197 0.194 ----- 0.417 1.055 0.106 RESID 5 (V): 6.648 -0.758 ----- 3.110 -1.646 0.387 RESID 6 (E): 4.127 0.408 ----- -0.524 -0.116 0.351 RESID 7 (V): 2.060 0.031 ----- 2.231 -2.882 0.007 RESID 8 (V): 2.109 -0.287 ----- 2.493 0.269 0.640 RESID 9 (G): -0.025 ----- ----- ----- ----- 0.805 RESID 11 (E): ----- 0.507 ----- ----- ----- ----- RESID 12 (T): 4.505 0.647 ----- 0.736 0.114 0.502 RESID 13 (S): -0.580 -0.021 ----- 0.042 0.648 0.206 RESID 14 (E): 0.489 -0.347 ----- 0.304 -2.315 0.268 RESID 15 (V): 0.627 0.034 ----- 1.623 -0.494 0.256 RESID 16 (A): -2.906 0.250 ----- -0.311 -0.148 -0.283 RESID 17 (V): -0.752 0.044 ----- -0.337 0.453 0.723 RESID 18 (D): 1.076 0.262 ----- -3.291 1.178 -0.236 RESID 19 (D): 2.584 0.062 ----- ----- ----- 0.289 RESID 20 (D): -1.837 0.381 ----- -2.351 -1.656 0.612 RESID 21 (G): 0.680 ----- ----- 0.401 ----- 0.086 RESID 22 (T): -1.177 0.451 ----- 0.963 3.371 0.606 RESID 23 (Y): -4.526 -0.114 ----- 3.224 -0.624 -0.744 RESID 24 (A): 1.676 0.025 ----- 0.823 0.296 0.539 RESID 25 (D): -1.978 0.038 ----- 1.027 0.563 -0.065 RESID 26 (L): -0.606 -0.083 ----- 0.530 0.265 0.384 RESID 27 (V): -1.486 -0.075 ----- 0.232 0.211 0.241 RESID 28 (R): -2.059 0.417 ----- 1.430 0.593 0.170 RESID 29 (A): 0.829 0.170 ----- 0.230 -0.455 -0.289 RESID 30 (V): -7.219 0.557 ----- -2.038 -1.990 -0.039 RESID 31 (D): -3.261 0.007 ----- 0.341 -0.133 -0.183 RESID 32 (L): -1.316 0.254 ----- -0.977 2.553 0.275 RESID 33 (S): 0.289 ----- ----- ----- ----- 0.707 RESID 34 (P): ----- -0.387 ----- ----- ----- ----- RESID 35 (H): -4.634 0.160 ----- 0.837 -1.206 -0.127 RESID 36 (E): -1.534 0.568 ----- -1.572 2.716 -0.510 RESID 37 (V): -2.252 0.959 ----- -1.375 1.909 -0.240 RESID 38 (T): -2.320 -0.061 ----- 0.940 2.153 0.118 RESID 39 (V): 4.593 0.017 ----- 1.478 -1.288 0.995 RESID 40 (L): -2.905 0.213 ----- -0.288 0.246 1.300 RESID 41 (V): 1.847 0.008 ----- 1.448 1.022 0.422 RESID 42 (D): 2.478 -0.211 ----- ----- ----- 0.566 RESID 44 (R): 1.735 0.239 ----- ----- ----- 0.590 RESID 47 (P): ----- ----- ----- -1.126 0.475 ----- RESID 48 (E): 1.648 0.075 ----- 0.950 -0.369 0.491 RESID 49 (D): -4.582 0.031 ----- -1.097 -0.755 0.444 RESID 50 (Q): 1.673 -0.172 ----- ----- ----- -0.013 RESID 51 (S): ----- -0.241 ----- 1.306 0.158 0.030 RESID 52 (V): 0.816 -1.030 ----- 1.336 -1.468 -0.855 RESID 53 (E): 1.912 0.596 ----- -1.713 2.163 -0.828 RESID 54 (V): -7.082 0.695 ----- -0.865 2.637 -0.533 RESID 55 (D): -6.439 ----- ----- 0.996 -2.857 -0.148 RESID 56 (R): -3.946 0.957 ----- 0.115 1.296 -1.042 RESID 57 (V): -2.981 ----- ----- 0.263 0.518 0.245 RESID 58 (K): 2.190 0.655 ----- 0.567 2.555 0.308 RESID 59 (V): 2.829 -0.637 ----- 1.578 0.412 1.280 RESID 60 (L): 2.454 -0.014 ----- -0.661 -0.341 1.040 RESID 61 (R): -0.511 ----- ----- ----- ----- 0.381 RESID 63 (I): ----- -0.123 ----- 0.959 -2.610 ----- RESID 64 (K): -0.472 -0.312 ----- 0.934 -0.500 0.009 RESID 65 (G): 1.869 ----- ----- 0.543 ----- 0.070 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 54 Average Difference: 0.158 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 57 Average Difference: -0.123 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 50 Average Difference: -0.341 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 48 Average Difference: -0.128 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 55 Average Difference: -0.203 +/- 0.497 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 119.369 4.795 RESID 2 (N): HA 5.513 5.513 5.088 0.425 RESID 2 (N): CA 52.999 52.999 53.172 -0.173 RESID 2 (N): CB 39.634 39.634 39.155 0.479 RESID 2 (N): H 8.971 8.971 8.431 0.540 RESID 3 (V): N 124.563 124.563 123.586 0.977 RESID 3 (V): HA 4.355 4.355 4.388 -0.033 RESID 3 (V): CA 61.075 61.075 59.812 1.263 RESID 3 (V): CB 35.355 35.355 34.398 0.957 RESID 3 (V): H 9.224 9.224 9.128 0.096 RESID 4 (T): N 124.879 124.879 124.050 0.829 RESID 4 (T): HA 4.614 4.614 4.639 -0.025 RESID 4 (T): CA 64.242 64.242 63.412 0.830 RESID 4 (T): CB 69.615 69.615 68.050 1.565 RESID 4 (T): H 8.689 8.689 8.585 0.104 RESID 5 (V): N 129.059 129.059 122.053 7.006 RESID 5 (V): HA 4.272 4.272 4.824 -0.552 RESID 5 (V): CA 61.607 61.607 59.098 2.509 RESID 5 (V): CB 32.524 32.524 34.636 -2.112 RESID 5 (V): H 9.445 9.445 8.958 0.487 RESID 6 (E): N 129.140 129.140 125.637 3.503 RESID 6 (E): HA 4.757 4.757 4.403 0.354 RESID 6 (E): CA 54.970 54.970 55.669 -0.699 RESID 6 (E): CB 30.817 30.817 31.178 -0.361 RESID 6 (E): H 8.490 8.490 8.321 0.169 RESID 7 (V): N 129.123 129.123 127.148 1.975 RESID 7 (V): HA 4.583 4.583 4.745 -0.162 RESID 7 (V): CA 62.528 62.528 60.296 2.232 RESID 7 (V): CB 30.183 30.183 33.906 -3.723 RESID 7 (V): H 8.340 8.340 8.285 0.055 RESID 8 (V): N 129.891 129.891 128.170 1.721 RESID 8 (V): HA 3.670 3.670 3.971 -0.301 RESID 8 (V): CA 66.458 66.458 64.415 2.043 RESID 8 (V): CB 31.234 31.234 31.132 0.102 RESID 8 (V): H 8.609 8.609 7.989 0.620 RESID 9 (G): N 116.667 116.667 116.571 0.096 RESID 9 (G): H 9.128 9.128 8.667 0.461 RESID 11 (E): HA 4.622 4.622 4.191 0.431 RESID 12 (T): N 120.374 120.374 113.509 6.865 RESID 12 (T): HA 5.353 5.353 4.582 0.771 RESID 12 (T): CA 62.307 62.307 61.214 1.093 RESID 12 (T): CB 70.669 70.669 70.968 -0.299 RESID 12 (T): H 8.876 8.876 8.162 0.714 RESID 13 (S): N 122.186 122.186 120.256 1.930 RESID 13 (S): HA 4.887 4.887 4.790 0.097 RESID 13 (S): CA 57.740 57.740 56.780 0.960 RESID 13 (S): CB 66.716 66.716 65.932 0.784 RESID 13 (S): H 8.850 8.850 8.803 0.047 RESID 14 (E): N 122.958 122.958 122.631 0.327 RESID 14 (E): HA 5.042 5.042 5.024 0.018 RESID 14 (E): CA 55.686 55.686 54.739 0.948 RESID 14 (E): CB 30.487 30.487 31.838 -1.351 RESID 14 (E): H 8.639 8.639 8.478 0.161 RESID 15 (V): N 123.906 123.906 122.634 1.272 RESID 15 (V): HA 4.472 4.472 4.121 0.351 RESID 15 (V): CA 60.589 60.589 59.175 1.414 RESID 15 (V): CB 35.210 35.210 35.498 -0.288 RESID 15 (V): H 9.120 9.120 8.639 0.481 RESID 16 (A): N 126.922 126.922 129.719 -2.797 RESID 16 (A): HA 5.251 5.251 4.626 0.625 RESID 16 (A): CA 51.060 51.060 51.674 -0.614 RESID 16 (A): CB 19.434 19.434 19.506 -0.072 RESID 16 (A): H 8.322 8.322 8.515 -0.193 RESID 17 (V): N 118.038 118.038 119.346 -1.308 RESID 17 (V): HA 4.545 4.545 4.530 0.015 RESID 17 (V): CA 59.556 59.556 59.661 -0.105 RESID 17 (V): CB 35.224 35.224 33.724 1.500 RESID 17 (V): H 8.551 8.551 7.960 0.591 RESID 18 (D): N 123.842 123.842 119.702 4.140 RESID 18 (D): HA 4.610 4.610 5.125 -0.515 RESID 18 (D): CA 54.590 54.590 55.004 -0.414 RESID 18 (D): CB 41.800 41.800 41.566 0.234 RESID 18 (D): H 8.572 8.572 8.518 0.054 RESID 19 (D): N 120.245 120.245 119.333 0.912 RESID 19 (D): HA 4.408 4.408 4.363 0.045 RESID 19 (D): H 8.672 8.672 8.357 0.315 RESID 20 (D): N 116.964 116.964 119.095 -2.131 RESID 20 (D): HA 4.760 4.760 4.446 0.314 RESID 20 (D): CA 53.544 53.544 56.002 -2.458 RESID 20 (D): CB 39.934 39.934 41.021 -1.087 RESID 20 (D): H 8.303 8.303 8.361 -0.058 RESID 21 (G): N 109.011 109.011 107.167 1.844 RESID 21 (G): CA 45.504 45.504 45.472 0.032 RESID 21 (G): H 8.075 8.075 8.356 -0.281 RESID 22 (T): N 112.343 112.343 111.065 1.278 RESID 22 (T): HA 5.032 5.032 4.416 0.616 RESID 22 (T): CA 60.276 60.276 59.676 0.600 RESID 22 (T): CB 73.687 73.687 70.264 3.423 RESID 22 (T): H 9.061 9.061 7.590 1.471 RESID 23 (Y): N 118.473 118.473 121.154 -2.681 RESID 23 (Y): HA 4.038 4.038 4.097 -0.059 RESID 23 (Y): CA 64.560 64.560 61.958 2.602 RESID 23 (Y): CB 37.257 37.257 37.906 -0.648 RESID 23 (Y): H 7.916 7.916 8.605 -0.689 RESID 24 (A): N 121.801 121.801 119.898 1.903 RESID 24 (A): HA 3.945 3.945 4.127 -0.182 RESID 24 (A): CA 55.858 55.858 54.831 1.027 RESID 24 (A): CB 17.968 17.968 17.708 0.260 RESID 24 (A): H 9.102 9.102 8.327 0.775 RESID 25 (D): N 116.991 116.991 119.910 -2.919 RESID 25 (D): HA 4.362 4.362 4.394 -0.032 RESID 25 (D): CA 58.006 58.006 56.779 1.227 RESID 25 (D): CB 40.541 40.541 40.708 -0.167 RESID 25 (D): H 7.607 7.607 7.608 -0.001 RESID 26 (L): N 120.211 120.211 119.809 0.402 RESID 26 (L): HA 3.921 3.921 4.008 -0.087 RESID 26 (L): CA 58.069 58.069 58.188 -0.119 RESID 26 (L): CB 41.547 41.547 42.072 -0.525 RESID 26 (L): H 7.668 7.668 7.478 0.190 RESID 27 (V): N 116.006 116.006 117.376 -1.370 RESID 27 (V): HA 3.400 3.400 3.775 -0.375 RESID 27 (V): CA 66.477 66.477 65.268 1.209 RESID 27 (V): CB 31.539 31.539 31.033 0.506 RESID 27 (V): H 7.520 7.520 7.335 0.185 RESID 28 (R): N 117.996 117.996 120.112 -2.116 RESID 28 (R): HA 4.461 4.461 4.072 0.389 RESID 28 (R): CA 59.874 59.874 58.317 1.557 RESID 28 (R): CB 30.034 30.034 29.467 0.567 RESID 28 (R): H 8.112 8.112 8.056 0.056 RESID 29 (A): N 122.020 122.020 121.615 0.405 RESID 29 (A): HA 4.326 4.326 4.183 0.143 RESID 29 (A): CA 54.705 54.705 54.447 0.258 RESID 29 (A): CB 18.131 18.131 18.621 -0.490 RESID 29 (A): H 7.834 7.834 8.491 -0.657 RESID 30 (V): N 110.431 110.431 117.923 -7.492 RESID 30 (V): HA 4.594 4.594 4.088 0.506 RESID 30 (V): CA 60.736 60.736 62.351 -1.615 RESID 30 (V): CB 29.817 29.817 31.113 -1.296 RESID 30 (V): H 7.280 7.280 7.407 -0.127 RESID 31 (D): N 115.229 115.229 117.795 -2.566 RESID 31 (D): HA 4.341 4.341 4.326 0.015 RESID 31 (D): CA 55.976 55.976 55.577 0.399 RESID 31 (D): CB 38.855 38.855 39.111 -0.257 RESID 31 (D): H 7.900 7.900 8.087 -0.187 RESID 32 (L): N 117.843 117.843 119.479 -1.636 RESID 32 (L): HA 4.754 4.754 4.539 0.215 RESID 32 (L): CA 53.230 53.230 53.908 -0.678 RESID 32 (L): CB 45.435 45.435 42.285 3.150 RESID 32 (L): H 7.600 7.600 7.431 0.169 RESID 33 (S): N 115.585 115.585 116.282 -0.697 RESID 33 (S): H 8.563 8.563 7.949 0.614 RESID 34 (P): HA 4.111 4.111 4.257 -0.146 RESID 35 (H): N 111.495 111.495 118.046 -6.551 RESID 35 (H): HA 4.738 4.738 4.491 0.247 RESID 35 (H): CA 57.336 57.336 56.610 0.726 RESID 35 (H): CB 29.368 29.368 29.814 -0.446 RESID 35 (H): H 7.914 7.914 7.749 0.165 RESID 36 (E): N 117.450 117.450 118.947 -1.497 RESID 36 (E): HA 4.543 4.543 4.109 0.434 RESID 36 (E): CA 55.664 55.664 56.862 -1.198 RESID 36 (E): CB 30.997 30.997 28.664 2.333 RESID 36 (E): H 7.849 7.849 8.444 -0.595 RESID 37 (V): N 111.225 111.225 115.251 -4.026 RESID 37 (V): HA 5.400 5.400 4.500 0.900 RESID 37 (V): CA 58.791 58.791 59.619 -0.828 RESID 37 (V): CB 35.934 35.934 33.925 2.009 RESID 37 (V): H 7.300 7.300 7.683 -0.383 RESID 38 (T): N 116.433 116.433 118.201 -1.768 RESID 38 (T): HA 4.487 4.487 4.556 -0.069 RESID 38 (T): CA 62.232 62.232 61.783 0.449 RESID 38 (T): CB 72.007 72.007 69.736 2.272 RESID 38 (T): H 8.798 8.798 8.714 0.084 RESID 39 (V): N 128.311 128.311 123.773 4.538 RESID 39 (V): HA 4.434 4.434 5.070 -0.636 RESID 39 (V): CA 62.264 62.264 60.303 1.962 RESID 39 (V): CB 31.356 31.356 33.524 -2.168 RESID 39 (V): H 9.239 9.239 8.199 1.040 RESID 40 (L): N 125.021 125.021 127.114 -2.093 RESID 40 (L): HA 4.868 4.868 4.693 0.175 RESID 40 (L): CA 53.485 53.485 53.344 0.141 RESID 40 (L): CB 45.310 45.310 44.284 1.026 RESID 40 (L): H 9.279 9.279 8.419 0.860 RESID 41 (V): N 123.055 123.055 122.209 0.846 RESID 41 (V): HA 4.236 4.236 4.254 -0.018 RESID 41 (V): CA 62.256 62.256 60.770 1.486 RESID 41 (V): CB 34.130 34.130 34.256 -0.126 RESID 41 (V): H 8.815 8.815 8.229 0.586 RESID 42 (D): N 129.451 129.451 127.771 1.680 RESID 42 (D): HA 4.293 4.293 4.452 -0.159 RESID 42 (D): H 9.288 9.288 8.457 0.831 RESID 44 (R): N 121.162 121.162 122.714 -1.552 RESID 44 (R): HA 4.981 4.981 4.831 0.150 RESID 44 (R): H 7.889 7.889 7.918 -0.029 RESID 47 (P): CA 62.738 62.738 62.926 -0.188 RESID 47 (P): CB 32.266 32.266 31.787 0.479 RESID 48 (E): N 120.263 120.263 124.246 -3.983 RESID 48 (E): HA 4.142 4.142 4.018 0.124 RESID 48 (E): CA 59.506 59.506 58.407 1.099 RESID 48 (E): CB 28.180 28.180 29.360 -1.180 RESID 48 (E): H 8.871 8.871 8.752 0.119 RESID 49 (D): N 114.551 114.551 116.835 -2.284 RESID 49 (D): HA 4.829 4.829 4.592 0.237 RESID 49 (D): CA 53.517 53.517 54.969 -1.452 RESID 49 (D): CB 40.100 40.100 41.233 -1.133 RESID 49 (D): H 8.283 8.283 8.246 0.037 RESID 50 (Q): N 119.954 119.954 118.551 1.403 RESID 50 (Q): HA 4.431 4.431 4.660 -0.229 RESID 50 (Q): H 7.585 7.585 7.626 -0.041 RESID 51 (S): HA 4.223 4.223 4.581 -0.358 RESID 51 (S): CA 59.388 59.388 57.944 1.444 RESID 51 (S): CB 63.959 63.959 64.318 -0.359 RESID 51 (S): H 8.312 8.312 8.446 -0.134 RESID 52 (V): N 122.000 122.000 120.760 1.240 RESID 52 (V): HA 2.912 2.912 4.491 -1.579 RESID 52 (V): CA 64.426 64.426 59.711 4.715 RESID 52 (V): CB 30.788 30.788 33.798 -3.010 RESID 52 (V): H 7.661 7.661 8.091 -0.430 RESID 53 (E): N 124.531 124.531 118.402 6.129 RESID 53 (E): HA 4.665 4.665 4.264 0.401 RESID 53 (E): CA 56.131 56.131 57.975 -1.844 RESID 53 (E): CB 32.251 32.251 30.129 2.122 RESID 53 (E): H 7.702 7.702 8.496 -0.794 RESID 54 (V): N 111.511 111.511 112.823 -1.312 RESID 54 (V): HA 4.861 4.861 4.260 0.601 RESID 54 (V): CA 60.009 60.009 61.470 -1.461 RESID 54 (V): CB 35.722 35.722 34.835 0.887 RESID 54 (V): H 7.045 7.045 7.520 -0.475 RESID 55 (D): N 114.847 114.847 120.617 -5.770 RESID 55 (D): CA 53.901 53.901 52.737 1.164 RESID 55 (D): CB 41.231 41.231 43.818 -2.587 RESID 55 (D): H 8.116 8.116 8.392 -0.276 RESID 56 (R): N 120.611 120.611 121.921 -1.310 RESID 56 (R): HA 5.526 5.526 4.458 1.068 RESID 56 (R): CA 55.803 55.803 55.846 -0.043 RESID 56 (R): CB 32.567 32.567 30.773 1.794 RESID 56 (R): H 7.307 7.307 8.358 -1.051 RESID 57 (V): N 116.213 116.213 119.452 -3.239 RESID 57 (V): CA 59.549 59.549 59.476 0.073 RESID 57 (V): CB 35.775 35.775 35.872 -0.097 RESID 57 (V): H 8.597 8.597 8.302 0.295 RESID 58 (K): N 121.254 121.254 120.350 0.904 RESID 58 (K): HA 5.452 5.452 4.726 0.726 RESID 58 (K): CA 55.229 55.229 54.610 0.619 RESID 58 (K): CB 36.265 36.265 34.031 2.234 RESID 58 (K): H 8.196 8.196 7.928 0.268 RESID 59 (V): N 122.110 122.110 118.664 3.446 RESID 59 (V): HA 4.666 4.666 5.435 -0.769 RESID 59 (V): CA 61.582 61.582 59.018 2.564 RESID 59 (V): CB 34.223 34.223 34.396 -0.173 RESID 59 (V): H 9.271 9.271 8.048 1.223 RESID 60 (L): N 128.324 128.324 125.929 2.395 RESID 60 (L): HA 4.803 4.803 4.712 0.091 RESID 60 (L): CA 53.189 53.189 53.981 -0.792 RESID 60 (L): CB 44.412 44.412 43.981 0.431 RESID 60 (L): H 9.083 9.083 8.229 0.854 RESID 61 (R): N 124.518 124.518 124.846 -0.328 RESID 61 (R): H 8.984 8.984 8.656 0.328 RESID 63 (I): HA 4.214 4.214 4.422 -0.208 RESID 63 (I): CA 60.904 60.904 60.078 0.826 RESID 63 (I): CB 38.733 38.733 39.907 -1.174 RESID 64 (K): N 126.091 126.091 124.574 1.517 RESID 64 (K): HA 4.332 4.332 4.309 0.023 RESID 64 (K): CA 56.789 56.789 56.780 0.009 RESID 64 (K): CB 32.678 32.678 32.124 0.554 RESID 64 (K): H 8.536 8.536 8.651 -0.115 RESID 65 (G): N 111.050 111.050 111.978 -0.928 RESID 65 (G): CA 45.511 45.511 44.442 1.069 RESID 65 (G): H 8.549 8.549 8.388 0.161 N HA C CA CB H RESID 3 (V): 0.977 -0.033 ----- 1.263 0.957 0.096 RESID 4 (T): 0.829 -0.025 ----- 0.830 1.565 0.104 RESID 5 (V): 7.006 -0.552 ----- 2.509 -2.112 0.487 RESID 6 (E): 3.503 0.354 ----- -0.699 -0.361 0.169 RESID 7 (V): 1.975 -0.162 ----- 2.232 -3.723 0.055 RESID 8 (V): 1.721 -0.301 ----- 2.043 0.102 0.620 RESID 9 (G): 0.096 ----- ----- ----- ----- 0.461 RESID 11 (E): ----- 0.431 ----- ----- ----- ----- RESID 12 (T): 6.865 0.771 ----- 1.093 -0.299 0.714 RESID 13 (S): 1.930 0.097 ----- 0.960 0.784 0.047 RESID 14 (E): 0.327 0.018 ----- 0.948 -1.351 0.161 RESID 15 (V): 1.272 0.351 ----- 1.414 -0.288 0.481 RESID 16 (A): -2.797 0.625 ----- -0.614 -0.072 -0.193 RESID 17 (V): -1.308 0.015 ----- -0.105 1.500 0.591 RESID 18 (D): 4.140 -0.515 ----- -0.414 0.234 0.054 RESID 19 (D): 0.912 0.045 ----- ----- ----- 0.315 RESID 20 (D): -2.131 0.314 ----- -2.458 -1.087 -0.058 RESID 21 (G): 1.844 ----- ----- 0.032 ----- -0.281 RESID 22 (T): 1.278 0.616 ----- 0.600 3.423 1.471 RESID 23 (Y): -2.681 -0.059 ----- 2.602 -0.648 -0.689 RESID 24 (A): 1.903 -0.182 ----- 1.027 0.260 0.775 RESID 25 (D): -2.919 -0.032 ----- 1.227 -0.167 -0.001 RESID 26 (L): 0.402 -0.087 ----- -0.119 -0.525 0.190 RESID 27 (V): -1.370 -0.375 ----- 1.209 0.506 0.185 RESID 28 (R): -2.116 0.389 ----- 1.557 0.567 0.056 RESID 29 (A): 0.405 0.143 ----- 0.258 -0.490 -0.657 RESID 30 (V): -7.492 0.506 ----- -1.615 -1.296 -0.127 RESID 31 (D): -2.566 0.015 ----- 0.399 -0.257 -0.187 RESID 32 (L): -1.636 0.215 ----- -0.678 3.150 0.169 RESID 33 (S): -0.697 ----- ----- ----- ----- 0.614 RESID 34 (P): ----- -0.146 ----- ----- ----- ----- RESID 35 (H): -6.551 0.247 ----- 0.726 -0.446 0.165 RESID 36 (E): -1.497 0.434 ----- -1.198 2.333 -0.595 RESID 37 (V): -4.026 0.900 ----- -0.828 2.009 -0.383 RESID 38 (T): -1.768 -0.069 ----- 0.449 2.272 0.084 RESID 39 (V): 4.538 -0.636 ----- 1.962 -2.168 1.040 RESID 40 (L): -2.093 0.175 ----- 0.141 1.026 0.860 RESID 41 (V): 0.846 -0.018 ----- 1.486 -0.126 0.586 RESID 42 (D): 1.680 -0.159 ----- ----- ----- 0.831 RESID 44 (R): -1.552 0.150 ----- ----- ----- -0.029 RESID 47 (P): ----- ----- ----- -0.188 0.479 ----- RESID 48 (E): -3.983 0.124 ----- 1.099 -1.180 0.119 RESID 49 (D): -2.284 0.237 ----- -1.452 -1.133 0.037 RESID 50 (Q): 1.403 -0.229 ----- ----- ----- -0.041 RESID 51 (S): ----- -0.358 ----- 1.444 -0.359 -0.134 RESID 52 (V): 1.240 -1.579 ----- 4.715 -3.010 -0.430 RESID 53 (E): 6.129 0.401 ----- -1.844 2.122 -0.794 RESID 54 (V): -1.312 0.601 ----- -1.461 0.887 -0.475 RESID 55 (D): -5.770 ----- ----- 1.164 -2.587 -0.276 RESID 56 (R): -1.310 1.068 ----- -0.043 1.794 -1.051 RESID 57 (V): -3.239 ----- ----- 0.073 -0.097 0.295 RESID 58 (K): 0.904 0.726 ----- 0.619 2.234 0.268 RESID 59 (V): 3.446 -0.769 ----- 2.564 -0.173 1.223 RESID 60 (L): 2.395 0.091 ----- -0.792 0.431 0.854 RESID 61 (R): -0.328 ----- ----- ----- ----- 0.328 RESID 63 (I): ----- -0.208 ----- 0.826 -1.174 ----- RESID 64 (K): 1.517 0.023 ----- 0.009 0.554 -0.115 RESID 65 (G): -0.928 ----- ----- 1.069 ----- 0.161 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 54 Average Difference: -0.036 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 57 Average Difference: -0.085 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 50 Average Difference: -0.517 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 48 Average Difference: -0.095 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 55 Average Difference: -0.158 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 120.522 3.642 RESID 2 (N): HA 5.513 5.513 4.965 0.548 RESID 2 (N): CA 52.999 52.999 52.655 0.344 RESID 2 (N): CB 39.634 39.634 39.266 0.368 RESID 2 (N): H 8.971 8.971 8.416 0.555 RESID 3 (V): N 124.563 124.563 122.909 1.654 RESID 3 (V): HA 4.355 4.355 4.340 0.015 RESID 3 (V): CA 61.075 61.075 60.189 0.886 RESID 3 (V): CB 35.355 35.355 33.433 1.922 RESID 3 (V): H 9.224 9.224 9.120 0.104 RESID 4 (T): N 124.879 124.879 122.912 1.967 RESID 4 (T): HA 4.614 4.614 4.246 0.368 RESID 4 (T): CA 64.242 64.242 63.541 0.701 RESID 4 (T): CB 69.615 69.615 68.452 1.163 RESID 4 (T): H 8.689 8.689 8.589 0.100 RESID 5 (V): N 129.059 129.059 121.690 7.369 RESID 5 (V): HA 4.272 4.272 4.831 -0.559 RESID 5 (V): CA 61.607 61.607 59.329 2.278 RESID 5 (V): CB 32.524 32.524 34.405 -1.881 RESID 5 (V): H 9.445 9.445 8.834 0.611 RESID 6 (E): N 129.140 129.140 125.648 3.492 RESID 6 (E): HA 4.757 4.757 4.352 0.405 RESID 6 (E): CA 54.970 54.970 56.106 -1.136 RESID 6 (E): CB 30.817 30.817 30.234 0.583 RESID 6 (E): H 8.490 8.490 8.447 0.043 RESID 7 (V): N 129.123 129.123 125.628 3.495 RESID 7 (V): HA 4.583 4.583 4.273 0.310 RESID 7 (V): CA 62.528 62.528 60.751 1.778 RESID 7 (V): CB 30.183 30.183 32.567 -2.384 RESID 7 (V): H 8.340 8.340 8.396 -0.056 RESID 8 (V): N 129.891 129.891 127.537 2.354 RESID 8 (V): HA 3.670 3.670 3.874 -0.204 RESID 8 (V): CA 66.458 66.458 64.497 1.961 RESID 8 (V): CB 31.234 31.234 31.313 -0.079 RESID 8 (V): H 8.609 8.609 8.607 0.002 RESID 9 (G): N 116.667 116.667 115.817 0.850 RESID 9 (G): H 9.128 9.128 8.458 0.670 RESID 11 (E): HA 4.622 4.622 4.075 0.547 RESID 12 (T): N 120.374 120.374 116.878 3.496 RESID 12 (T): HA 5.353 5.353 4.602 0.751 RESID 12 (T): CA 62.307 62.307 61.188 1.119 RESID 12 (T): CB 70.669 70.669 69.827 0.842 RESID 12 (T): H 8.876 8.876 8.319 0.557 RESID 13 (S): N 122.186 122.186 122.330 -0.144 RESID 13 (S): HA 4.887 4.887 4.883 0.004 RESID 13 (S): CA 57.740 57.740 57.346 0.394 RESID 13 (S): CB 66.716 66.716 65.654 1.062 RESID 13 (S): H 8.850 8.850 8.326 0.524 RESID 14 (E): N 122.958 122.958 121.576 1.382 RESID 14 (E): HA 5.042 5.042 5.162 -0.120 RESID 14 (E): CA 55.686 55.686 55.126 0.560 RESID 14 (E): CB 30.487 30.487 32.090 -1.603 RESID 14 (E): H 8.639 8.639 8.566 0.073 RESID 15 (V): N 123.906 123.906 122.313 1.593 RESID 15 (V): HA 4.472 4.472 4.083 0.389 RESID 15 (V): CA 60.589 60.589 58.568 2.021 RESID 15 (V): CB 35.210 35.210 35.314 -0.104 RESID 15 (V): H 9.120 9.120 8.949 0.171 RESID 16 (A): N 126.922 126.922 131.001 -4.079 RESID 16 (A): HA 5.251 5.251 4.537 0.714 RESID 16 (A): CA 51.060 51.060 51.227 -0.167 RESID 16 (A): CB 19.434 19.434 19.651 -0.217 RESID 16 (A): H 8.322 8.322 7.169 1.153 RESID 17 (V): N 118.038 118.038 119.350 -1.312 RESID 17 (V): HA 4.545 4.545 4.432 0.113 RESID 17 (V): CA 59.556 59.556 59.548 0.008 RESID 17 (V): CB 35.224 35.224 34.930 0.294 RESID 17 (V): H 8.551 8.551 7.574 0.977 RESID 18 (D): N 123.842 123.842 119.164 4.678 RESID 18 (D): HA 4.610 4.610 4.674 -0.064 RESID 18 (D): CA 54.590 54.590 55.019 -0.429 RESID 18 (D): CB 41.800 41.800 41.196 0.605 RESID 18 (D): H 8.572 8.572 8.520 0.052 RESID 19 (D): N 120.245 120.245 120.853 -0.608 RESID 19 (D): HA 4.408 4.408 4.402 0.006 RESID 19 (D): H 8.672 8.672 8.186 0.486 RESID 20 (D): N 116.964 116.964 118.438 -1.474 RESID 20 (D): HA 4.760 4.760 4.548 0.212 RESID 20 (D): CA 53.544 53.544 55.494 -1.950 RESID 20 (D): CB 39.934 39.934 40.989 -1.055 RESID 20 (D): H 8.303 8.303 8.325 -0.022 RESID 21 (G): N 109.011 109.011 108.660 0.351 RESID 21 (G): CA 45.504 45.504 45.194 0.310 RESID 21 (G): H 8.075 8.075 8.711 -0.636 RESID 22 (T): N 112.343 112.343 113.763 -1.420 RESID 22 (T): HA 5.032 5.032 4.561 0.471 RESID 22 (T): CA 60.276 60.276 60.482 -0.206 RESID 22 (T): CB 73.687 73.687 70.393 3.294 RESID 22 (T): H 9.061 9.061 7.527 1.534 RESID 23 (Y): N 118.473 118.473 121.881 -3.408 RESID 23 (Y): HA 4.038 4.038 4.114 -0.076 RESID 23 (Y): CA 64.560 64.560 61.251 3.309 RESID 23 (Y): CB 37.257 37.257 37.707 -0.450 RESID 23 (Y): H 7.916 7.916 8.669 -0.753 RESID 24 (A): N 121.801 121.801 120.461 1.340 RESID 24 (A): HA 3.945 3.945 3.979 -0.034 RESID 24 (A): CA 55.858 55.858 54.985 0.873 RESID 24 (A): CB 17.968 17.968 17.606 0.362 RESID 24 (A): H 9.102 9.102 8.388 0.714 RESID 25 (D): N 116.991 116.991 118.896 -1.905 RESID 25 (D): HA 4.362 4.362 4.411 -0.049 RESID 25 (D): CA 58.006 58.006 56.757 1.249 RESID 25 (D): CB 40.541 40.541 40.615 -0.074 RESID 25 (D): H 7.607 7.607 7.725 -0.118 RESID 26 (L): N 120.211 120.211 119.995 0.216 RESID 26 (L): HA 3.921 3.921 3.981 -0.060 RESID 26 (L): CA 58.069 58.069 57.641 0.428 RESID 26 (L): CB 41.547 41.547 41.821 -0.274 RESID 26 (L): H 7.668 7.668 7.186 0.482 RESID 27 (V): N 116.006 116.006 118.286 -2.280 RESID 27 (V): HA 3.400 3.400 3.545 -0.145 RESID 27 (V): CA 66.477 66.477 66.475 0.002 RESID 27 (V): CB 31.539 31.539 31.331 0.208 RESID 27 (V): H 7.520 7.520 7.183 0.337 RESID 28 (R): N 117.996 117.996 120.243 -2.247 RESID 28 (R): HA 4.461 4.461 4.007 0.454 RESID 28 (R): CA 59.874 59.874 58.831 1.044 RESID 28 (R): CB 30.034 30.034 29.968 0.066 RESID 28 (R): H 8.112 8.112 7.753 0.359 RESID 29 (A): N 122.020 122.020 121.705 0.315 RESID 29 (A): HA 4.326 4.326 4.152 0.174 RESID 29 (A): CA 54.705 54.705 54.539 0.166 RESID 29 (A): CB 18.131 18.131 18.748 -0.618 RESID 29 (A): H 7.834 7.834 8.353 -0.519 RESID 30 (V): N 110.431 110.431 117.094 -6.663 RESID 30 (V): HA 4.594 4.594 4.037 0.557 RESID 30 (V): CA 60.736 60.736 62.302 -1.566 RESID 30 (V): CB 29.817 29.817 31.756 -1.939 RESID 30 (V): H 7.280 7.280 7.397 -0.117 RESID 31 (D): N 115.229 115.229 117.744 -2.515 RESID 31 (D): HA 4.341 4.341 4.269 0.072 RESID 31 (D): CA 55.976 55.976 55.628 0.348 RESID 31 (D): CB 38.855 38.855 39.112 -0.257 RESID 31 (D): H 7.900 7.900 8.140 -0.240 RESID 32 (L): N 117.843 117.843 119.039 -1.196 RESID 32 (L): HA 4.754 4.754 4.480 0.274 RESID 32 (L): CA 53.230 53.230 53.950 -0.720 RESID 32 (L): CB 45.435 45.435 42.974 2.461 RESID 32 (L): H 7.600 7.600 7.451 0.149 RESID 33 (S): N 115.585 115.585 116.159 -0.574 RESID 33 (S): H 8.563 8.563 7.711 0.852 RESID 34 (P): HA 4.111 4.111 4.284 -0.173 RESID 35 (H): N 111.495 111.495 116.045 -4.550 RESID 35 (H): HA 4.738 4.738 4.348 0.391 RESID 35 (H): CA 57.336 57.336 56.741 0.595 RESID 35 (H): CB 29.368 29.368 29.368 -0.000 RESID 35 (H): H 7.914 7.914 7.520 0.394 RESID 36 (E): N 117.450 117.450 119.088 -1.638 RESID 36 (E): HA 4.543 4.543 4.023 0.520 RESID 36 (E): CA 55.664 55.664 57.170 -1.506 RESID 36 (E): CB 30.997 30.997 28.636 2.361 RESID 36 (E): H 7.849 7.849 8.125 -0.276 RESID 37 (V): N 111.225 111.225 111.352 -0.127 RESID 37 (V): HA 5.400 5.400 4.542 0.858 RESID 37 (V): CA 58.791 58.791 58.850 -0.059 RESID 37 (V): CB 35.934 35.934 33.626 2.308 RESID 37 (V): H 7.300 7.300 7.795 -0.495 RESID 38 (T): N 116.433 116.433 119.523 -3.090 RESID 38 (T): HA 4.487 4.487 4.634 -0.147 RESID 38 (T): CA 62.232 62.232 61.235 0.997 RESID 38 (T): CB 72.007 72.007 68.849 3.158 RESID 38 (T): H 8.798 8.798 8.640 0.158 RESID 39 (V): N 128.311 128.311 122.344 5.967 RESID 39 (V): HA 4.434 4.434 4.444 -0.010 RESID 39 (V): CA 62.264 62.264 61.380 0.884 RESID 39 (V): CB 31.356 31.356 32.194 -0.838 RESID 39 (V): H 9.239 9.239 8.457 0.782 RESID 40 (L): N 125.021 125.021 126.912 -1.891 RESID 40 (L): HA 4.868 4.868 4.645 0.223 RESID 40 (L): CA 53.485 53.485 53.411 0.074 RESID 40 (L): CB 45.310 45.310 43.682 1.628 RESID 40 (L): H 9.279 9.279 8.303 0.976 RESID 41 (V): N 123.055 123.055 121.749 1.306 RESID 41 (V): HA 4.236 4.236 4.185 0.051 RESID 41 (V): CA 62.256 62.256 61.099 1.157 RESID 41 (V): CB 34.130 34.130 33.154 0.976 RESID 41 (V): H 8.815 8.815 8.389 0.426 RESID 42 (D): N 129.451 129.451 127.897 1.554 RESID 42 (D): HA 4.293 4.293 4.522 -0.229 RESID 42 (D): H 9.288 9.288 8.837 0.451 RESID 44 (R): N 121.162 121.162 119.981 1.181 RESID 44 (R): HA 4.981 4.981 4.709 0.272 RESID 44 (R): H 7.889 7.889 7.336 0.553 RESID 47 (P): CA 62.738 62.738 62.426 0.312 RESID 47 (P): CB 32.266 32.266 31.546 0.720 RESID 48 (E): N 120.263 120.263 119.318 0.945 RESID 48 (E): HA 4.142 4.142 4.097 0.045 RESID 48 (E): CA 59.506 59.506 58.212 1.294 RESID 48 (E): CB 28.180 28.180 29.499 -1.319 RESID 48 (E): H 8.871 8.871 7.639 1.232 RESID 49 (D): N 114.551 114.551 117.612 -3.061 RESID 49 (D): HA 4.829 4.829 4.627 0.202 RESID 49 (D): CA 53.517 53.517 54.844 -1.327 RESID 49 (D): CB 40.100 40.100 41.407 -1.307 RESID 49 (D): H 8.283 8.283 8.331 -0.048 RESID 50 (Q): N 119.954 119.954 118.903 1.051 RESID 50 (Q): HA 4.431 4.431 4.196 0.235 RESID 50 (Q): H 7.585 7.585 7.844 -0.259 RESID 51 (S): HA 4.223 4.223 4.682 -0.459 RESID 51 (S): CA 59.388 59.388 57.828 1.560 RESID 51 (S): CB 63.959 63.959 63.237 0.722 RESID 51 (S): H 8.312 8.312 8.529 -0.217 RESID 52 (V): N 122.000 122.000 121.885 0.115 RESID 52 (V): HA 2.912 2.912 4.298 -1.386 RESID 52 (V): CA 64.426 64.426 60.655 3.771 RESID 52 (V): CB 30.788 30.788 34.070 -3.282 RESID 52 (V): H 7.661 7.661 7.970 -0.309 RESID 53 (E): N 124.531 124.531 123.916 0.615 RESID 53 (E): HA 4.665 4.665 4.046 0.619 RESID 53 (E): CA 56.131 56.131 58.306 -2.175 RESID 53 (E): CB 32.251 32.251 30.049 2.202 RESID 53 (E): H 7.702 7.702 8.596 -0.894 RESID 54 (V): N 111.511 111.511 112.801 -1.290 RESID 54 (V): HA 4.861 4.861 4.287 0.574 RESID 54 (V): CA 60.009 60.009 60.163 -0.154 RESID 54 (V): CB 35.722 35.722 33.718 2.004 RESID 54 (V): H 7.045 7.045 7.453 -0.408 RESID 55 (D): N 114.847 114.847 119.903 -5.056 RESID 55 (D): CA 53.901 53.901 52.755 1.145 RESID 55 (D): CB 41.231 41.231 43.583 -2.352 RESID 55 (D): H 8.116 8.116 7.939 0.177 RESID 56 (R): N 120.611 120.611 121.477 -0.866 RESID 56 (R): HA 5.526 5.526 4.526 1.000 RESID 56 (R): CA 55.803 55.803 55.727 0.076 RESID 56 (R): CB 32.567 32.567 31.129 1.438 RESID 56 (R): H 7.307 7.307 8.370 -1.063 RESID 57 (V): N 116.213 116.213 119.062 -2.849 RESID 57 (V): CA 59.549 59.549 59.007 0.542 RESID 57 (V): CB 35.775 35.775 35.072 0.703 RESID 57 (V): H 8.597 8.597 8.327 0.270 RESID 58 (K): N 121.254 121.254 120.029 1.225 RESID 58 (K): HA 5.452 5.452 4.482 0.970 RESID 58 (K): CA 55.229 55.229 54.869 0.360 RESID 58 (K): CB 36.265 36.265 33.702 2.563 RESID 58 (K): H 8.196 8.196 7.959 0.237 RESID 59 (V): N 122.110 122.110 119.418 2.692 RESID 59 (V): HA 4.666 4.666 5.246 -0.580 RESID 59 (V): CA 61.582 61.582 59.912 1.670 RESID 59 (V): CB 34.223 34.223 33.456 0.767 RESID 59 (V): H 9.271 9.271 7.832 1.439 RESID 60 (L): N 128.324 128.324 122.470 5.854 RESID 60 (L): HA 4.803 4.803 4.892 -0.089 RESID 60 (L): CA 53.189 53.189 54.095 -0.906 RESID 60 (L): CB 44.412 44.412 42.705 1.707 RESID 60 (L): H 9.083 9.083 7.699 1.384 RESID 61 (R): N 124.518 124.518 124.591 -0.073 RESID 61 (R): H 8.984 8.984 8.798 0.186 RESID 63 (I): HA 4.214 4.214 4.392 -0.178 RESID 63 (I): CA 60.904 60.904 60.350 0.554 RESID 63 (I): CB 38.733 38.733 39.717 -0.984 RESID 64 (K): N 126.091 126.091 119.739 6.352 RESID 64 (K): HA 4.332 4.332 4.586 -0.254 RESID 64 (K): CA 56.789 56.789 55.564 1.225 RESID 64 (K): CB 32.678 32.678 35.320 -2.642 RESID 64 (K): H 8.536 8.536 8.251 0.285 RESID 65 (G): N 111.050 111.050 108.509 2.541 RESID 65 (G): CA 45.511 45.511 44.868 0.643 RESID 65 (G): H 8.549 8.549 9.018 -0.469 N HA C CA CB H RESID 3 (V): 1.654 0.015 ----- 0.886 1.922 0.104 RESID 4 (T): 1.967 0.368 ----- 0.701 1.163 0.100 RESID 5 (V): 7.369 -0.559 ----- 2.278 -1.881 0.611 RESID 6 (E): 3.492 0.405 ----- -1.136 0.583 0.043 RESID 7 (V): 3.495 0.310 ----- 1.778 -2.384 -0.056 RESID 8 (V): 2.354 -0.204 ----- 1.961 -0.079 0.002 RESID 9 (G): 0.850 ----- ----- ----- ----- 0.670 RESID 11 (E): ----- 0.547 ----- ----- ----- ----- RESID 12 (T): 3.496 0.751 ----- 1.119 0.842 0.557 RESID 13 (S): -0.144 0.004 ----- 0.394 1.062 0.524 RESID 14 (E): 1.382 -0.120 ----- 0.560 -1.603 0.073 RESID 15 (V): 1.593 0.389 ----- 2.021 -0.104 0.171 RESID 16 (A): -4.079 0.714 ----- -0.167 -0.217 1.153 RESID 17 (V): -1.312 0.113 ----- 0.008 0.294 0.977 RESID 18 (D): 4.678 -0.064 ----- -0.429 0.605 0.052 RESID 19 (D): -0.608 0.006 ----- ----- ----- 0.486 RESID 20 (D): -1.474 0.212 ----- -1.950 -1.055 -0.022 RESID 21 (G): 0.351 ----- ----- 0.310 ----- -0.636 RESID 22 (T): -1.420 0.471 ----- -0.206 3.294 1.534 RESID 23 (Y): -3.408 -0.076 ----- 3.309 -0.450 -0.753 RESID 24 (A): 1.340 -0.034 ----- 0.873 0.362 0.714 RESID 25 (D): -1.905 -0.049 ----- 1.249 -0.074 -0.118 RESID 26 (L): 0.216 -0.060 ----- 0.428 -0.274 0.482 RESID 27 (V): -2.280 -0.145 ----- 0.002 0.208 0.337 RESID 28 (R): -2.247 0.454 ----- 1.044 0.066 0.359 RESID 29 (A): 0.315 0.174 ----- 0.166 -0.618 -0.519 RESID 30 (V): -6.663 0.557 ----- -1.566 -1.939 -0.117 RESID 31 (D): -2.515 0.072 ----- 0.348 -0.257 -0.240 RESID 32 (L): -1.196 0.274 ----- -0.720 2.461 0.149 RESID 33 (S): -0.574 ----- ----- ----- ----- 0.852 RESID 34 (P): ----- -0.173 ----- ----- ----- ----- RESID 35 (H): -4.550 0.391 ----- 0.595 -0.000 0.394 RESID 36 (E): -1.638 0.520 ----- -1.506 2.361 -0.276 RESID 37 (V): -0.127 0.858 ----- -0.059 2.308 -0.495 RESID 38 (T): -3.090 -0.147 ----- 0.997 3.158 0.158 RESID 39 (V): 5.967 -0.010 ----- 0.884 -0.838 0.782 RESID 40 (L): -1.891 0.223 ----- 0.074 1.628 0.976 RESID 41 (V): 1.306 0.051 ----- 1.157 0.976 0.426 RESID 42 (D): 1.554 -0.229 ----- ----- ----- 0.451 RESID 44 (R): 1.181 0.272 ----- ----- ----- 0.553 RESID 47 (P): ----- ----- ----- 0.312 0.720 ----- RESID 48 (E): 0.945 0.045 ----- 1.294 -1.319 1.232 RESID 49 (D): -3.061 0.202 ----- -1.327 -1.307 -0.048 RESID 50 (Q): 1.051 0.235 ----- ----- ----- -0.259 RESID 51 (S): ----- -0.459 ----- 1.560 0.722 -0.217 RESID 52 (V): 0.115 -1.386 ----- 3.771 -3.282 -0.309 RESID 53 (E): 0.615 0.619 ----- -2.175 2.202 -0.894 RESID 54 (V): -1.290 0.574 ----- -0.154 2.004 -0.408 RESID 55 (D): -5.056 ----- ----- 1.145 -2.352 0.177 RESID 56 (R): -0.866 1.000 ----- 0.076 1.438 -1.063 RESID 57 (V): -2.849 ----- ----- 0.542 0.703 0.270 RESID 58 (K): 1.225 0.970 ----- 0.360 2.563 0.237 RESID 59 (V): 2.692 -0.580 ----- 1.670 0.767 1.439 RESID 60 (L): 5.854 -0.089 ----- -0.906 1.707 1.384 RESID 61 (R): -0.073 ----- ----- ----- ----- 0.186 RESID 63 (I): ----- -0.178 ----- 0.554 -0.984 ----- RESID 64 (K): 6.352 -0.254 ----- 1.225 -2.642 0.285 RESID 65 (G): 2.541 ----- ----- 0.643 ----- -0.469 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 54 Average Difference: -0.283 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 57 Average Difference: -0.128 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 50 Average Difference: -0.487 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 48 Average Difference: -0.267 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 55 Average Difference: -0.228 +/- 0.576 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 124.164 124.164 120.827 3.337 RESID 2 (N): HA 5.513 5.513 5.116 0.397 RESID 2 (N): CA 52.999 52.999 52.581 0.418 RESID 2 (N): CB 39.634 39.634 40.069 -0.435 RESID 2 (N): H 8.971 8.971 8.548 0.423 RESID 3 (V): N 124.563 124.563 118.294 6.269 RESID 3 (V): HA 4.355 4.355 4.530 -0.175 RESID 3 (V): CA 61.075 61.075 60.543 0.532 RESID 3 (V): CB 35.355 35.355 34.412 0.943 RESID 3 (V): H 9.224 9.224 9.140 0.084 RESID 4 (T): N 124.879 124.879 122.394 2.485 RESID 4 (T): HA 4.614 4.614 4.269 0.345 RESID 4 (T): CA 64.242 64.242 63.729 0.513 RESID 4 (T): CB 69.615 69.615 67.940 1.675 RESID 4 (T): H 8.689 8.689 8.571 0.118 RESID 5 (V): N 129.059 129.059 120.704 8.355 RESID 5 (V): HA 4.272 4.272 4.825 -0.553 RESID 5 (V): CA 61.607 61.607 59.349 2.258 RESID 5 (V): CB 32.524 32.524 34.359 -1.835 RESID 5 (V): H 9.445 9.445 8.417 1.028 RESID 6 (E): N 129.140 129.140 126.352 2.788 RESID 6 (E): HA 4.757 4.757 4.451 0.306 RESID 6 (E): CA 54.970 54.970 55.605 -0.635 RESID 6 (E): CB 30.817 30.817 30.613 0.204 RESID 6 (E): H 8.490 8.490 8.665 -0.175 RESID 7 (V): N 129.123 129.123 126.849 2.274 RESID 7 (V): HA 4.583 4.583 4.150 0.433 RESID 7 (V): CA 62.528 62.528 61.536 0.992 RESID 7 (V): CB 30.183 30.183 32.603 -2.420 RESID 7 (V): H 8.340 8.340 8.376 -0.036 RESID 8 (V): N 129.891 129.891 126.412 3.479 RESID 8 (V): HA 3.670 3.670 4.022 -0.352 RESID 8 (V): CA 66.458 66.458 62.336 4.122 RESID 8 (V): CB 31.234 31.234 30.200 1.034 RESID 8 (V): H 8.609 8.609 8.260 0.349 RESID 9 (G): N 116.667 116.667 114.814 1.853 RESID 9 (G): H 9.128 9.128 8.656 0.472 RESID 11 (E): HA 4.622 4.622 4.206 0.416 RESID 12 (T): N 120.374 120.374 116.039 4.335 RESID 12 (T): HA 5.353 5.353 4.591 0.762 RESID 12 (T): CA 62.307 62.307 62.167 0.140 RESID 12 (T): CB 70.669 70.669 69.371 1.298 RESID 12 (T): H 8.876 8.876 8.316 0.560 RESID 13 (S): N 122.186 122.186 120.560 1.626 RESID 13 (S): HA 4.887 4.887 4.895 -0.008 RESID 13 (S): CA 57.740 57.740 57.342 0.398 RESID 13 (S): CB 66.716 66.716 65.822 0.894 RESID 13 (S): H 8.850 8.850 8.353 0.497 RESID 14 (E): N 122.958 122.958 120.595 2.363 RESID 14 (E): HA 5.042 5.042 5.204 -0.162 RESID 14 (E): CA 55.686 55.686 54.671 1.015 RESID 14 (E): CB 30.487 30.487 31.696 -1.209 RESID 14 (E): H 8.639 8.639 8.370 0.269 RESID 15 (V): N 123.906 123.906 121.734 2.172 RESID 15 (V): HA 4.472 4.472 4.375 0.097 RESID 15 (V): CA 60.589 60.589 60.288 0.301 RESID 15 (V): CB 35.210 35.210 36.270 -1.060 RESID 15 (V): H 9.120 9.120 8.808 0.312 RESID 16 (A): N 126.922 126.922 129.949 -3.027 RESID 16 (A): HA 5.251 5.251 4.834 0.417 RESID 16 (A): CA 51.060 51.060 51.565 -0.505 RESID 16 (A): CB 19.434 19.434 19.285 0.149 RESID 16 (A): H 8.322 8.322 8.731 -0.409 RESID 17 (V): N 118.038 118.038 120.104 -2.066 RESID 17 (V): HA 4.545 4.545 4.502 0.043 RESID 17 (V): CA 59.556 59.556 60.318 -0.762 RESID 17 (V): CB 35.224 35.224 34.859 0.365 RESID 17 (V): H 8.551 8.551 7.772 0.779 RESID 18 (D): N 123.842 123.842 119.923 3.919 RESID 18 (D): HA 4.610 4.610 4.798 -0.188 RESID 18 (D): CA 54.590 54.590 57.244 -2.654 RESID 18 (D): CB 41.800 41.800 40.765 1.035 RESID 18 (D): H 8.572 8.572 8.714 -0.142 RESID 19 (D): N 120.245 120.245 119.651 0.594 RESID 19 (D): HA 4.408 4.408 4.295 0.113 RESID 19 (D): H 8.672 8.672 8.259 0.413 RESID 20 (D): N 116.964 116.964 117.696 -0.732 RESID 20 (D): HA 4.760 4.760 4.544 0.216 RESID 20 (D): CA 53.544 53.544 55.979 -2.435 RESID 20 (D): CB 39.934 39.934 41.036 -1.103 RESID 20 (D): H 8.303 8.303 8.211 0.092 RESID 21 (G): N 109.011 109.011 107.566 1.445 RESID 21 (G): CA 45.504 45.504 45.502 0.002 RESID 21 (G): H 8.075 8.075 8.058 0.017 RESID 22 (T): N 112.343 112.343 112.086 0.257 RESID 22 (T): HA 5.032 5.032 4.508 0.524 RESID 22 (T): CA 60.276 60.276 60.151 0.125 RESID 22 (T): CB 73.687 73.687 70.642 3.045 RESID 22 (T): H 9.061 9.061 7.618 1.443 RESID 23 (Y): N 118.473 118.473 120.763 -2.290 RESID 23 (Y): HA 4.038 4.038 4.120 -0.082 RESID 23 (Y): CA 64.560 64.560 61.650 2.910 RESID 23 (Y): CB 37.257 37.257 37.224 0.033 RESID 23 (Y): H 7.916 7.916 8.775 -0.859 RESID 24 (A): N 121.801 121.801 120.984 0.817 RESID 24 (A): HA 3.945 3.945 4.034 -0.089 RESID 24 (A): CA 55.858 55.858 54.942 0.916 RESID 24 (A): CB 17.968 17.968 17.664 0.304 RESID 24 (A): H 9.102 9.102 8.420 0.682 RESID 25 (D): N 116.991 116.991 118.739 -1.748 RESID 25 (D): HA 4.362 4.362 4.406 -0.044 RESID 25 (D): CA 58.006 58.006 56.939 1.067 RESID 25 (D): CB 40.541 40.541 40.666 -0.125 RESID 25 (D): H 7.607 7.607 7.771 -0.164 RESID 26 (L): N 120.211 120.211 120.105 0.106 RESID 26 (L): HA 3.921 3.921 4.004 -0.083 RESID 26 (L): CA 58.069 58.069 57.852 0.217 RESID 26 (L): CB 41.547 41.547 42.046 -0.499 RESID 26 (L): H 7.668 7.668 7.420 0.248 RESID 27 (V): N 116.006 116.006 118.107 -2.101 RESID 27 (V): HA 3.400 3.400 3.629 -0.229 RESID 27 (V): CA 66.477 66.477 66.714 -0.237 RESID 27 (V): CB 31.539 31.539 31.706 -0.167 RESID 27 (V): H 7.520 7.520 7.324 0.196 RESID 28 (R): N 117.996 117.996 120.302 -2.306 RESID 28 (R): HA 4.461 4.461 4.037 0.424 RESID 28 (R): CA 59.874 59.874 59.033 0.841 RESID 28 (R): CB 30.034 30.034 29.203 0.831 RESID 28 (R): H 8.112 8.112 8.529 -0.417 RESID 29 (A): N 122.020 122.020 122.462 -0.442 RESID 29 (A): HA 4.326 4.326 4.135 0.191 RESID 29 (A): CA 54.705 54.705 54.326 0.379 RESID 29 (A): CB 18.131 18.131 18.635 -0.504 RESID 29 (A): H 7.834 7.834 8.121 -0.287 RESID 30 (V): N 110.431 110.431 117.345 -6.914 RESID 30 (V): HA 4.594 4.594 4.115 0.479 RESID 30 (V): CA 60.736 60.736 61.638 -0.902 RESID 30 (V): CB 29.817 29.817 30.785 -0.969 RESID 30 (V): H 7.280 7.280 7.432 -0.152 RESID 31 (D): N 115.229 115.229 118.852 -3.623 RESID 31 (D): HA 4.341 4.341 4.317 0.024 RESID 31 (D): CA 55.976 55.976 55.494 0.482 RESID 31 (D): CB 38.855 38.855 39.611 -0.756 RESID 31 (D): H 7.900 7.900 7.952 -0.052 RESID 32 (L): N 117.843 117.843 118.734 -0.891 RESID 32 (L): HA 4.754 4.754 4.556 0.198 RESID 32 (L): CA 53.230 53.230 54.511 -1.282 RESID 32 (L): CB 45.435 45.435 43.035 2.400 RESID 32 (L): H 7.600 7.600 7.587 0.013 RESID 33 (S): N 115.585 115.585 117.339 -1.754 RESID 33 (S): H 8.563 8.563 8.059 0.504 RESID 34 (P): HA 4.111 4.111 4.573 -0.462 RESID 35 (H): N 111.495 111.495 117.720 -6.225 RESID 35 (H): HA 4.738 4.738 4.537 0.201 RESID 35 (H): CA 57.336 57.336 55.895 1.441 RESID 35 (H): CB 29.368 29.368 30.502 -1.134 RESID 35 (H): H 7.914 7.914 8.176 -0.262 RESID 36 (E): N 117.450 117.450 118.344 -0.894 RESID 36 (E): HA 4.543 4.543 4.029 0.514 RESID 36 (E): CA 55.664 55.664 57.177 -1.513 RESID 36 (E): CB 30.997 30.997 27.788 3.209 RESID 36 (E): H 7.849 7.849 8.660 -0.811 RESID 37 (V): N 111.225 111.225 113.687 -2.462 RESID 37 (V): HA 5.400 5.400 4.425 0.975 RESID 37 (V): CA 58.791 58.791 59.966 -1.175 RESID 37 (V): CB 35.934 35.934 33.422 2.512 RESID 37 (V): H 7.300 7.300 7.630 -0.330 RESID 38 (T): N 116.433 116.433 117.716 -1.283 RESID 38 (T): HA 4.487 4.487 4.533 -0.046 RESID 38 (T): CA 62.232 62.232 61.538 0.695 RESID 38 (T): CB 72.007 72.007 69.451 2.556 RESID 38 (T): H 8.798 8.798 8.496 0.302 RESID 39 (V): N 128.311 128.311 123.494 4.817 RESID 39 (V): HA 4.434 4.434 4.630 -0.196 RESID 39 (V): CA 62.264 62.264 60.714 1.550 RESID 39 (V): CB 31.356 31.356 33.013 -1.657 RESID 39 (V): H 9.239 9.239 8.295 0.944 RESID 40 (L): N 125.021 125.021 126.291 -1.270 RESID 40 (L): HA 4.868 4.868 4.659 0.209 RESID 40 (L): CA 53.485 53.485 53.243 0.242 RESID 40 (L): CB 45.310 45.310 44.300 1.010 RESID 40 (L): H 9.279 9.279 8.193 1.086 RESID 41 (V): N 123.055 123.055 121.758 1.297 RESID 41 (V): HA 4.236 4.236 4.267 -0.031 RESID 41 (V): CA 62.256 62.256 60.884 1.372 RESID 41 (V): CB 34.130 34.130 34.512 -0.382 RESID 41 (V): H 8.815 8.815 8.246 0.569 RESID 42 (D): N 129.451 129.451 125.722 3.729 RESID 42 (D): HA 4.293 4.293 4.471 -0.178 RESID 42 (D): H 9.288 9.288 8.531 0.757 RESID 44 (R): N 121.162 121.162 123.276 -2.114 RESID 44 (R): HA 4.981 4.981 4.744 0.237 RESID 44 (R): H 7.889 7.889 7.687 0.202 RESID 47 (P): CA 62.738 62.738 62.743 -0.005 RESID 47 (P): CB 32.266 32.266 30.192 2.074 RESID 48 (E): N 120.263 120.263 121.704 -1.441 RESID 48 (E): HA 4.142 4.142 4.083 0.059 RESID 48 (E): CA 59.506 59.506 58.612 0.894 RESID 48 (E): CB 28.180 28.180 29.683 -1.503 RESID 48 (E): H 8.871 8.871 8.300 0.571 RESID 49 (D): N 114.551 114.551 118.859 -4.308 RESID 49 (D): HA 4.829 4.829 4.748 0.081 RESID 49 (D): CA 53.517 53.517 53.610 -0.093 RESID 49 (D): CB 40.100 40.100 40.851 -0.751 RESID 49 (D): H 8.283 8.283 8.395 -0.112 RESID 50 (Q): N 119.954 119.954 120.517 -0.563 RESID 50 (Q): HA 4.431 4.431 4.159 0.272 RESID 50 (Q): H 7.585 7.585 7.649 -0.064 RESID 51 (S): HA 4.223 4.223 4.705 -0.482 RESID 51 (S): CA 59.388 59.388 57.724 1.665 RESID 51 (S): CB 63.959 63.959 64.610 -0.651 RESID 51 (S): H 8.312 8.312 8.033 0.279 RESID 52 (V): N 122.000 122.000 122.888 -0.888 RESID 52 (V): HA 2.912 2.912 3.967 -1.055 RESID 52 (V): CA 64.426 64.426 62.884 1.542 RESID 52 (V): CB 30.788 30.788 32.477 -1.689 RESID 52 (V): H 7.661 7.661 8.395 -0.734 RESID 53 (E): N 124.531 124.531 122.190 2.341 RESID 53 (E): HA 4.665 4.665 4.053 0.612 RESID 53 (E): CA 56.131 56.131 58.160 -2.029 RESID 53 (E): CB 32.251 32.251 30.064 2.187 RESID 53 (E): H 7.702 7.702 8.454 -0.752 RESID 54 (V): N 111.511 111.511 112.855 -1.344 RESID 54 (V): HA 4.861 4.861 4.366 0.495 RESID 54 (V): CA 60.009 60.009 60.426 -0.417 RESID 54 (V): CB 35.722 35.722 33.320 2.402 RESID 54 (V): H 7.045 7.045 7.494 -0.449 RESID 55 (D): N 114.847 114.847 122.392 -7.545 RESID 55 (D): CA 53.901 53.901 53.511 0.390 RESID 55 (D): CB 41.231 41.231 44.343 -3.111 RESID 55 (D): H 8.116 8.116 8.334 -0.218 RESID 56 (R): N 120.611 120.611 123.245 -2.634 RESID 56 (R): HA 5.526 5.526 4.473 1.053 RESID 56 (R): CA 55.803 55.803 56.077 -0.274 RESID 56 (R): CB 32.567 32.567 31.034 1.533 RESID 56 (R): H 7.307 7.307 8.519 -1.212 RESID 57 (V): N 116.213 116.213 118.597 -2.384 RESID 57 (V): CA 59.549 59.549 58.888 0.661 RESID 57 (V): CB 35.775 35.775 35.272 0.503 RESID 57 (V): H 8.597 8.597 8.392 0.205 RESID 58 (K): N 121.254 121.254 120.432 0.822 RESID 58 (K): HA 5.452 5.452 4.504 0.948 RESID 58 (K): CA 55.229 55.229 54.461 0.768 RESID 58 (K): CB 36.265 36.265 33.917 2.348 RESID 58 (K): H 8.196 8.196 7.894 0.302 RESID 59 (V): N 122.110 122.110 120.193 1.917 RESID 59 (V): HA 4.666 4.666 5.185 -0.519 RESID 59 (V): CA 61.582 61.582 59.831 1.752 RESID 59 (V): CB 34.223 34.223 33.223 1.000 RESID 59 (V): H 9.271 9.271 8.062 1.209 RESID 60 (L): N 128.324 128.324 127.370 0.954 RESID 60 (L): HA 4.803 4.803 4.617 0.186 RESID 60 (L): CA 53.189 53.189 54.149 -0.960 RESID 60 (L): CB 44.412 44.412 42.748 1.665 RESID 60 (L): H 9.083 9.083 8.055 1.028 RESID 61 (R): N 124.518 124.518 126.975 -2.457 RESID 61 (R): H 8.984 8.984 8.610 0.374 RESID 63 (I): HA 4.214 4.214 4.546 -0.332 RESID 63 (I): CA 60.904 60.904 59.812 1.092 RESID 63 (I): CB 38.733 38.733 40.441 -1.708 RESID 64 (K): N 126.091 126.091 120.824 5.267 RESID 64 (K): HA 4.332 4.332 4.446 -0.114 RESID 64 (K): CA 56.789 56.789 55.087 1.702 RESID 64 (K): CB 32.678 32.678 34.713 -2.035 RESID 64 (K): H 8.536 8.536 8.238 0.298 RESID 65 (G): N 111.050 111.050 107.911 3.139 RESID 65 (G): CA 45.511 45.511 45.540 -0.029 RESID 65 (G): H 8.549 8.549 9.364 -0.815 N HA C CA CB H RESID 3 (V): 6.269 -0.175 ----- 0.532 0.943 0.084 RESID 4 (T): 2.485 0.345 ----- 0.513 1.675 0.118 RESID 5 (V): 8.355 -0.553 ----- 2.258 -1.835 1.028 RESID 6 (E): 2.788 0.306 ----- -0.635 0.204 -0.175 RESID 7 (V): 2.274 0.433 ----- 0.992 -2.420 -0.036 RESID 8 (V): 3.479 -0.352 ----- 4.122 1.034 0.349 RESID 9 (G): 1.853 ----- ----- ----- ----- 0.472 RESID 11 (E): ----- 0.416 ----- ----- ----- ----- RESID 12 (T): 4.335 0.762 ----- 0.140 1.298 0.560 RESID 13 (S): 1.626 -0.008 ----- 0.398 0.894 0.497 RESID 14 (E): 2.363 -0.162 ----- 1.015 -1.209 0.269 RESID 15 (V): 2.172 0.097 ----- 0.301 -1.060 0.312 RESID 16 (A): -3.027 0.417 ----- -0.505 0.149 -0.409 RESID 17 (V): -2.066 0.043 ----- -0.762 0.365 0.779 RESID 18 (D): 3.919 -0.188 ----- -2.654 1.035 -0.142 RESID 19 (D): 0.594 0.113 ----- ----- ----- 0.413 RESID 20 (D): -0.732 0.216 ----- -2.435 -1.103 0.092 RESID 21 (G): 1.445 ----- ----- 0.002 ----- 0.017 RESID 22 (T): 0.257 0.524 ----- 0.125 3.045 1.443 RESID 23 (Y): -2.290 -0.082 ----- 2.910 0.033 -0.859 RESID 24 (A): 0.817 -0.089 ----- 0.916 0.304 0.682 RESID 25 (D): -1.748 -0.044 ----- 1.067 -0.125 -0.164 RESID 26 (L): 0.106 -0.083 ----- 0.217 -0.499 0.248 RESID 27 (V): -2.101 -0.229 ----- -0.237 -0.167 0.196 RESID 28 (R): -2.306 0.424 ----- 0.841 0.831 -0.417 RESID 29 (A): -0.442 0.191 ----- 0.379 -0.504 -0.287 RESID 30 (V): -6.914 0.479 ----- -0.902 -0.969 -0.152 RESID 31 (D): -3.623 0.024 ----- 0.482 -0.756 -0.052 RESID 32 (L): -0.891 0.198 ----- -1.282 2.400 0.013 RESID 33 (S): -1.754 ----- ----- ----- ----- 0.504 RESID 34 (P): ----- -0.462 ----- ----- ----- ----- RESID 35 (H): -6.225 0.201 ----- 1.441 -1.134 -0.262 RESID 36 (E): -0.894 0.514 ----- -1.513 3.209 -0.811 RESID 37 (V): -2.462 0.975 ----- -1.175 2.512 -0.330 RESID 38 (T): -1.283 -0.046 ----- 0.695 2.556 0.302 RESID 39 (V): 4.817 -0.196 ----- 1.550 -1.657 0.944 RESID 40 (L): -1.270 0.209 ----- 0.242 1.010 1.086 RESID 41 (V): 1.297 -0.031 ----- 1.372 -0.382 0.569 RESID 42 (D): 3.729 -0.178 ----- ----- ----- 0.757 RESID 44 (R): -2.114 0.237 ----- ----- ----- 0.202 RESID 47 (P): ----- ----- ----- -0.005 2.074 ----- RESID 48 (E): -1.441 0.059 ----- 0.894 -1.503 0.571 RESID 49 (D): -4.308 0.081 ----- -0.093 -0.751 -0.112 RESID 50 (Q): -0.563 0.272 ----- ----- ----- -0.064 RESID 51 (S): ----- -0.482 ----- 1.665 -0.651 0.279 RESID 52 (V): -0.888 -1.055 ----- 1.542 -1.689 -0.734 RESID 53 (E): 2.341 0.612 ----- -2.029 2.187 -0.752 RESID 54 (V): -1.344 0.495 ----- -0.417 2.402 -0.449 RESID 55 (D): -7.545 ----- ----- 0.390 -3.111 -0.218 RESID 56 (R): -2.634 1.053 ----- -0.274 1.533 -1.212 RESID 57 (V): -2.384 ----- ----- 0.661 0.503 0.205 RESID 58 (K): 0.822 0.948 ----- 0.768 2.348 0.302 RESID 59 (V): 1.917 -0.519 ----- 1.752 1.000 1.209 RESID 60 (L): 0.954 0.186 ----- -0.960 1.665 1.028 RESID 61 (R): -2.457 ----- ----- ----- ----- 0.374 RESID 63 (I): ----- -0.332 ----- 1.092 -1.708 ----- RESID 64 (K): 5.267 -0.114 ----- 1.702 -2.035 0.298 RESID 65 (G): 3.139 ----- ----- -0.029 ----- -0.815 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 54 Average Difference: -0.131 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 57 Average Difference: -0.128 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 50 Average Difference: -0.350 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.565 ppm Count: 48 Average Difference: -0.240 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 55 Average Difference: -0.149 +/- 0.558 ppm