For BMRB entry 25423: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 119.444 0.607 RESID 50 (M): HA 4.354 4.354 4.626 -0.272 RESID 50 (M): CA 55.149 55.149 55.027 0.122 RESID 50 (M): CB 32.514 32.514 33.164 -0.651 RESID 50 (M): H 7.944 7.944 8.548 -0.604 RESID 51 (Q): N 122.311 122.311 120.365 1.946 RESID 51 (Q): HA 4.514 4.514 4.191 0.323 RESID 51 (Q): CA 53.303 53.303 55.548 -2.245 RESID 51 (Q): CB 28.782 28.782 28.364 0.418 RESID 52 (P): HA 4.307 4.307 4.312 -0.005 RESID 52 (P): CA 62.481 62.481 63.623 -1.142 RESID 52 (P): CB 31.850 31.850 31.367 0.483 RESID 53 (L): N 121.833 121.833 122.885 -1.052 RESID 53 (L): HA 4.151 4.151 4.366 -0.215 RESID 53 (L): CA 54.932 54.932 54.579 0.353 RESID 53 (L): CB 41.974 41.974 42.398 -0.424 RESID 54 (C): N 115.819 115.819 113.364 2.455 RESID 54 (C): HA 4.395 4.395 4.328 0.067 RESID 54 (C): CA 56.182 56.182 57.076 -0.894 RESID 54 (C): CB 29.869 29.869 28.801 1.068 RESID 54 (C): H 7.719 7.719 7.361 0.358 RESID 55 (F): N 119.044 119.044 120.867 -1.823 RESID 55 (F): HA 4.498 4.498 4.362 0.136 RESID 55 (F): CA 55.690 55.690 56.311 -0.621 RESID 55 (F): CB 39.981 39.981 40.250 -0.269 RESID 55 (F): H 8.790 8.790 8.568 0.222 RESID 56 (N): N 119.254 119.254 117.610 1.644 RESID 56 (N): HA 5.335 5.335 4.914 0.421 RESID 56 (N): CA 51.247 51.247 51.287 -0.040 RESID 56 (N): CB 40.303 40.303 39.704 0.599 RESID 57 (C): N 127.439 127.439 122.679 4.760 RESID 57 (C): HA 4.905 4.905 5.165 -0.260 RESID 57 (C): CA 57.416 57.416 56.447 0.969 RESID 57 (C): CB 29.787 29.787 27.937 1.850 RESID 57 (C): H 9.404 9.404 8.859 0.545 RESID 58 (P): HA 4.574 4.574 4.435 0.139 RESID 58 (P): CA 63.796 63.796 65.029 -1.233 RESID 58 (P): CB 31.912 31.912 31.708 0.204 RESID 59 (I): N 122.515 122.515 119.061 3.454 RESID 59 (I): HA 3.919 3.919 3.863 0.056 RESID 59 (I): CA 62.084 62.084 63.392 -1.308 RESID 59 (I): CB 38.549 38.549 37.881 0.668 RESID 60 (C): N 119.620 119.620 113.495 6.125 RESID 60 (C): HA 5.123 5.123 4.789 0.334 RESID 60 (C): CA 57.924 57.924 57.749 0.175 RESID 60 (C): CB 31.856 31.856 30.273 1.583 RESID 60 (C): H 8.450 8.450 7.760 0.690 RESID 61 (D): N 119.453 119.453 121.139 -1.686 RESID 61 (D): HA 4.674 4.674 4.471 0.203 RESID 61 (D): CA 55.898 55.898 55.526 0.372 RESID 61 (D): CB 40.449 40.449 39.680 0.769 RESID 61 (D): H 8.069 8.069 8.682 -0.613 RESID 62 (K): N 122.865 122.865 120.036 2.829 RESID 62 (K): HA 4.001 4.001 4.150 -0.149 RESID 62 (K): CA 58.144 58.144 55.837 2.307 RESID 62 (K): CB 33.871 33.871 32.374 1.497 RESID 62 (K): H 8.126 8.126 7.548 0.578 RESID 63 (I): N 123.398 123.398 126.399 -3.001 RESID 63 (I): HA 4.844 4.844 4.599 0.245 RESID 63 (I): CA 59.855 59.855 59.800 0.056 RESID 63 (I): CB 39.909 39.909 39.876 0.033 RESID 64 (F): N 124.921 124.921 122.827 2.094 RESID 64 (F): HA 4.865 4.865 5.045 -0.180 RESID 64 (F): CA 54.269 54.269 54.875 -0.606 RESID 64 (F): CB 41.393 41.393 39.439 1.954 RESID 64 (F): H 9.054 9.054 9.035 0.019 RESID 65 (P): HA 4.611 4.611 4.364 0.247 RESID 65 (P): CA 62.050 62.050 62.637 -0.587 RESID 65 (P): CB 32.625 32.625 32.032 0.593 RESID 66 (A): N 121.923 121.923 122.844 -0.921 RESID 66 (A): HA 3.779 3.779 3.235 0.544 RESID 66 (A): CA 53.862 53.862 54.623 -0.761 RESID 66 (A): CB 18.144 18.144 18.573 -0.429 RESID 66 (A): H 8.271 8.271 7.938 0.333 RESID 67 (T): N 104.076 104.076 108.718 -4.642 RESID 67 (T): HA 4.232 4.232 4.127 0.105 RESID 67 (T): CA 61.824 61.824 63.082 -1.258 RESID 67 (T): CB 68.103 68.103 68.534 -0.431 RESID 68 (E): N 122.788 122.788 121.303 1.485 RESID 68 (E): HA 4.923 4.923 4.441 0.482 RESID 68 (E): CA 54.337 54.337 55.685 -1.348 RESID 68 (E): CB 28.287 28.287 29.356 -1.069 RESID 68 (E): H 7.879 7.879 7.560 0.319 RESID 69 (K): N 121.136 121.136 120.104 1.032 RESID 69 (K): HA 3.434 3.434 4.339 -0.905 RESID 69 (K): CA 60.410 60.410 59.913 0.497 RESID 69 (K): CB 32.300 32.300 31.553 0.747 RESID 69 (K): H 7.627 7.627 7.958 -0.331 RESID 70 (Q): N 117.013 117.013 118.722 -1.709 RESID 70 (Q): HA 3.918 3.918 4.141 -0.223 RESID 70 (Q): CA 58.663 58.663 59.078 -0.415 RESID 70 (Q): CB 27.753 27.753 28.637 -0.884 RESID 71 (I): N 119.588 119.588 120.084 -0.496 RESID 71 (I): HA 3.755 3.755 3.735 0.020 RESID 71 (I): CA 63.845 63.845 64.062 -0.217 RESID 71 (I): CB 37.637 37.637 37.762 -0.125 RESID 72 (F): N 122.393 122.393 121.886 0.507 RESID 72 (F): HA 2.967 2.967 3.795 -0.828 RESID 72 (F): CA 59.436 59.436 60.616 -1.180 RESID 72 (F): CB 37.406 37.406 39.049 -1.643 RESID 72 (F): H 8.043 8.043 8.654 -0.611 RESID 73 (E): N 119.350 119.350 118.480 0.870 RESID 73 (E): HA 3.235 3.235 3.736 -0.501 RESID 73 (E): CA 59.376 59.376 59.098 0.278 RESID 73 (E): CB 28.469 28.469 28.688 -0.219 RESID 73 (E): H 8.307 8.307 8.049 0.258 RESID 74 (D): N 120.085 120.085 120.502 -0.417 RESID 74 (D): HA 4.368 4.368 4.332 0.036 RESID 74 (D): CA 56.889 56.889 57.825 -0.936 RESID 74 (D): CB 40.211 40.211 40.892 -0.681 RESID 74 (D): H 8.130 8.130 7.809 0.321 RESID 75 (H): N 120.712 120.712 120.037 0.675 RESID 75 (H): HA 3.988 3.988 4.291 -0.303 RESID 75 (H): CA 59.729 59.729 59.889 -0.160 RESID 75 (H): CB 27.280 27.280 30.262 -2.982 RESID 75 (H): H 8.037 8.037 8.223 -0.186 RESID 76 (V): N 119.276 119.276 119.415 -0.139 RESID 76 (V): HA 3.438 3.438 3.989 -0.551 RESID 76 (V): CA 67.043 67.043 66.892 0.151 RESID 76 (V): CB 31.648 31.648 31.556 0.092 RESID 77 (F): N 120.883 120.883 118.875 2.008 RESID 77 (F): HA 4.184 4.184 4.142 0.042 RESID 77 (F): CA 60.538 60.538 62.095 -1.557 RESID 77 (F): CB 38.616 38.616 38.741 -0.125 RESID 77 (F): H 7.950 7.950 8.041 -0.091 RESID 78 (C): N 116.956 116.956 117.534 -0.578 RESID 78 (C): HA 3.930 3.930 3.951 -0.021 RESID 78 (C): CA 62.375 62.375 62.839 -0.464 RESID 78 (C): CB 26.095 26.095 27.377 -1.282 RESID 78 (C): H 8.017 8.017 7.654 0.363 RESID 79 (H): N 117.041 117.041 118.520 -1.479 RESID 79 (H): HA 4.387 4.387 4.364 0.023 RESID 79 (H): CA 57.910 57.910 58.766 -0.856 RESID 79 (H): CB 28.475 28.475 29.380 -0.905 RESID 79 (H): H 7.229 7.229 7.650 -0.421 RESID 80 (S): N 114.684 114.684 113.976 0.708 RESID 80 (S): HA 4.343 4.343 4.321 0.022 RESID 80 (S): CA 58.448 58.448 59.561 -1.113 RESID 80 (S): CB 63.471 63.471 63.422 0.049 RESID 80 (S): H 7.902 7.902 7.710 0.192 N HA C CA CB H RESID 51 (Q): 1.946 0.323 ----- -2.245 0.418 ----- RESID 52 (P): ----- -0.005 ----- -1.142 0.483 ----- RESID 53 (L): -1.052 -0.215 ----- 0.353 -0.424 ----- RESID 54 (C): 2.455 0.067 ----- -0.894 1.068 0.358 RESID 55 (F): -1.823 0.136 ----- -0.621 -0.269 0.222 RESID 56 (N): 1.644 0.421 ----- -0.040 0.599 ----- RESID 57 (C): 4.760 -0.260 ----- 0.969 1.850 0.545 RESID 58 (P): ----- 0.139 ----- -1.233 0.204 ----- RESID 59 (I): 3.454 0.056 ----- -1.308 0.668 ----- RESID 60 (C): 6.125 0.334 ----- 0.175 1.583 0.690 RESID 61 (D): -1.686 0.203 ----- 0.372 0.769 -0.613 RESID 62 (K): 2.829 -0.149 ----- 2.307 1.497 0.578 RESID 63 (I): -3.001 0.245 ----- 0.056 0.033 ----- RESID 64 (F): 2.094 -0.180 ----- -0.606 1.954 0.019 RESID 65 (P): ----- 0.247 ----- -0.587 0.593 ----- RESID 66 (A): -0.921 0.544 ----- -0.761 -0.429 0.333 RESID 67 (T): -4.642 0.105 ----- -1.258 -0.431 ----- RESID 68 (E): 1.485 0.482 ----- -1.348 -1.069 0.319 RESID 69 (K): 1.032 -0.905 ----- 0.497 0.747 -0.331 RESID 70 (Q): -1.709 -0.223 ----- -0.415 -0.884 ----- RESID 71 (I): -0.496 0.020 ----- -0.217 -0.125 ----- RESID 72 (F): 0.507 -0.828 ----- -1.180 -1.643 -0.611 RESID 73 (E): 0.870 -0.501 ----- 0.278 -0.219 0.258 RESID 74 (D): -0.417 0.036 ----- -0.936 -0.681 0.321 RESID 75 (H): 0.675 -0.303 ----- -0.160 -2.982 -0.186 RESID 76 (V): -0.139 -0.551 ----- 0.151 0.092 ----- RESID 77 (F): 2.008 0.042 ----- -1.557 -0.125 -0.091 RESID 78 (C): -0.578 -0.021 ----- -0.464 -1.282 0.363 RESID 79 (H): -1.479 0.023 ----- -0.856 -0.905 -0.421 RESID 80 (S): 0.708 0.022 ----- -1.113 0.049 0.192 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 28 Average Difference: -0.545 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 31 Average Difference: 0.031 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 31 Average Difference: 0.441 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 31 Average Difference: -0.016 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 19 Average Difference: -0.070 +/- 0.421 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.420 -0.369 RESID 50 (M): HA 4.354 4.354 4.298 0.057 RESID 50 (M): CA 55.149 55.149 56.295 -1.146 RESID 50 (M): CB 32.514 32.514 32.522 -0.008 RESID 50 (M): H 7.944 7.944 8.178 -0.234 RESID 51 (Q): N 122.311 122.311 119.869 2.442 RESID 51 (Q): HA 4.514 4.514 4.733 -0.219 RESID 51 (Q): CA 53.303 53.303 54.118 -0.815 RESID 51 (Q): CB 28.782 28.782 29.288 -0.506 RESID 52 (P): HA 4.307 4.307 4.380 -0.072 RESID 52 (P): CA 62.481 62.481 62.651 -0.170 RESID 52 (P): CB 31.850 31.850 32.269 -0.419 RESID 53 (L): N 121.833 121.833 119.762 2.071 RESID 53 (L): HA 4.151 4.151 4.530 -0.379 RESID 53 (L): CA 54.932 54.932 54.682 0.250 RESID 53 (L): CB 41.974 41.974 41.883 0.091 RESID 54 (C): N 115.819 115.819 112.768 3.051 RESID 54 (C): HA 4.395 4.395 4.513 -0.118 RESID 54 (C): CA 56.182 56.182 57.607 -1.425 RESID 54 (C): CB 29.869 29.869 29.825 0.044 RESID 54 (C): H 7.719 7.719 7.265 0.454 RESID 55 (F): N 119.044 119.044 120.719 -1.675 RESID 55 (F): HA 4.498 4.498 4.390 0.108 RESID 55 (F): CA 55.690 55.690 56.683 -0.993 RESID 55 (F): CB 39.981 39.981 40.940 -0.959 RESID 55 (F): H 8.790 8.790 9.004 -0.214 RESID 56 (N): N 119.254 119.254 119.818 -0.564 RESID 56 (N): HA 5.335 5.335 5.257 0.078 RESID 56 (N): CA 51.247 51.247 51.834 -0.587 RESID 56 (N): CB 40.303 40.303 39.884 0.419 RESID 57 (C): N 127.439 127.439 124.583 2.856 RESID 57 (C): HA 4.905 4.905 5.161 -0.256 RESID 57 (C): CA 57.416 57.416 56.757 0.659 RESID 57 (C): CB 29.787 29.787 27.771 2.016 RESID 57 (C): H 9.404 9.404 8.694 0.710 RESID 58 (P): HA 4.574 4.574 4.421 0.153 RESID 58 (P): CA 63.796 63.796 64.673 -0.877 RESID 58 (P): CB 31.912 31.912 31.809 0.103 RESID 59 (I): N 122.515 122.515 119.054 3.461 RESID 59 (I): HA 3.919 3.919 3.824 0.095 RESID 59 (I): CA 62.084 62.084 63.492 -1.408 RESID 59 (I): CB 38.549 38.549 37.895 0.654 RESID 60 (C): N 119.620 119.620 114.189 5.431 RESID 60 (C): HA 5.123 5.123 4.766 0.357 RESID 60 (C): CA 57.924 57.924 58.289 -0.365 RESID 60 (C): CB 31.856 31.856 29.830 2.026 RESID 60 (C): H 8.450 8.450 7.824 0.626 RESID 61 (D): N 119.453 119.453 119.730 -0.277 RESID 61 (D): HA 4.674 4.674 4.440 0.234 RESID 61 (D): CA 55.898 55.898 55.270 0.628 RESID 61 (D): CB 40.449 40.449 39.308 1.141 RESID 61 (D): H 8.069 8.069 8.586 -0.517 RESID 62 (K): N 122.865 122.865 118.991 3.874 RESID 62 (K): HA 4.001 4.001 4.291 -0.290 RESID 62 (K): CA 58.144 58.144 56.357 1.787 RESID 62 (K): CB 33.871 33.871 33.243 0.628 RESID 62 (K): H 8.126 8.126 7.722 0.404 RESID 63 (I): N 123.398 123.398 120.085 3.313 RESID 63 (I): HA 4.844 4.844 4.593 0.251 RESID 63 (I): CA 59.855 59.855 60.531 -0.676 RESID 63 (I): CB 39.909 39.909 40.959 -1.050 RESID 64 (F): N 124.921 124.921 122.889 2.032 RESID 64 (F): HA 4.865 4.865 5.014 -0.149 RESID 64 (F): CA 54.269 54.269 55.666 -1.397 RESID 64 (F): CB 41.393 41.393 42.898 -1.505 RESID 64 (F): H 9.054 9.054 9.042 0.012 RESID 65 (P): HA 4.611 4.611 4.536 0.075 RESID 65 (P): CA 62.050 62.050 62.604 -0.554 RESID 65 (P): CB 32.625 32.625 32.208 0.417 RESID 66 (A): N 121.923 121.923 124.791 -2.868 RESID 66 (A): HA 3.779 3.779 4.004 -0.225 RESID 66 (A): CA 53.862 53.862 55.235 -1.373 RESID 66 (A): CB 18.144 18.144 18.679 -0.535 RESID 66 (A): H 8.271 8.271 8.382 -0.111 RESID 67 (T): N 104.076 104.076 108.855 -4.779 RESID 67 (T): HA 4.232 4.232 4.221 0.011 RESID 67 (T): CA 61.824 61.824 64.070 -2.245 RESID 67 (T): CB 68.103 68.103 68.757 -0.654 RESID 68 (E): N 122.788 122.788 121.566 1.222 RESID 68 (E): HA 4.923 4.923 4.648 0.275 RESID 68 (E): CA 54.337 54.337 55.491 -1.154 RESID 68 (E): CB 28.287 28.287 29.491 -1.204 RESID 68 (E): H 7.879 7.879 8.401 -0.522 RESID 69 (K): N 121.136 121.136 119.371 1.765 RESID 69 (K): HA 3.434 3.434 4.044 -0.610 RESID 69 (K): CA 60.410 60.410 59.833 0.577 RESID 69 (K): CB 32.300 32.300 31.924 0.376 RESID 69 (K): H 7.627 7.627 7.666 -0.039 RESID 70 (Q): N 117.013 117.013 119.191 -2.178 RESID 70 (Q): HA 3.918 3.918 4.151 -0.233 RESID 70 (Q): CA 58.663 58.663 58.424 0.239 RESID 70 (Q): CB 27.753 27.753 28.177 -0.424 RESID 71 (I): N 119.588 119.588 120.109 -0.521 RESID 71 (I): HA 3.755 3.755 3.664 0.091 RESID 71 (I): CA 63.845 63.845 64.163 -0.318 RESID 71 (I): CB 37.637 37.637 37.502 0.135 RESID 72 (F): N 122.393 122.393 121.541 0.852 RESID 72 (F): HA 2.967 2.967 3.622 -0.655 RESID 72 (F): CA 59.436 59.436 60.991 -1.555 RESID 72 (F): CB 37.406 37.406 39.031 -1.625 RESID 72 (F): H 8.043 8.043 7.908 0.135 RESID 73 (E): N 119.350 119.350 118.577 0.773 RESID 73 (E): HA 3.235 3.235 3.676 -0.441 RESID 73 (E): CA 59.376 59.376 59.540 -0.164 RESID 73 (E): CB 28.469 28.469 29.276 -0.807 RESID 73 (E): H 8.307 8.307 7.830 0.477 RESID 74 (D): N 120.085 120.085 119.917 0.168 RESID 74 (D): HA 4.368 4.368 4.491 -0.123 RESID 74 (D): CA 56.889 56.889 57.855 -0.966 RESID 74 (D): CB 40.211 40.211 40.973 -0.762 RESID 74 (D): H 8.130 8.130 7.864 0.266 RESID 75 (H): N 120.712 120.712 120.097 0.615 RESID 75 (H): HA 3.988 3.988 4.222 -0.234 RESID 75 (H): CA 59.729 59.729 59.843 -0.114 RESID 75 (H): CB 27.280 27.280 30.105 -2.825 RESID 75 (H): H 8.037 8.037 8.177 -0.140 RESID 76 (V): N 119.276 119.276 118.860 0.416 RESID 76 (V): HA 3.438 3.438 3.951 -0.513 RESID 76 (V): CA 67.043 67.043 65.525 1.518 RESID 76 (V): CB 31.648 31.648 30.710 0.938 RESID 77 (F): N 120.883 120.883 119.598 1.285 RESID 77 (F): HA 4.184 4.184 4.160 0.024 RESID 77 (F): CA 60.538 60.538 61.453 -0.916 RESID 77 (F): CB 38.616 38.616 38.588 0.028 RESID 77 (F): H 7.950 7.950 7.854 0.096 RESID 78 (C): N 116.956 116.956 117.362 -0.406 RESID 78 (C): HA 3.930 3.930 4.024 -0.094 RESID 78 (C): CA 62.375 62.375 62.809 -0.434 RESID 78 (C): CB 26.095 26.095 27.767 -1.672 RESID 78 (C): H 8.017 8.017 7.738 0.279 RESID 79 (H): N 117.041 117.041 118.565 -1.524 RESID 79 (H): HA 4.387 4.387 4.370 0.017 RESID 79 (H): CA 57.910 57.910 58.815 -0.905 RESID 79 (H): CB 28.475 28.475 29.305 -0.831 RESID 79 (H): H 7.229 7.229 7.652 -0.423 RESID 80 (S): N 114.684 114.684 114.123 0.561 RESID 80 (S): HA 4.343 4.343 4.338 0.005 RESID 80 (S): CA 58.448 58.448 59.869 -1.421 RESID 80 (S): CB 63.471 63.471 63.613 -0.142 RESID 80 (S): H 7.902 7.902 7.760 0.142 N HA C CA CB H RESID 51 (Q): 2.442 -0.219 ----- -0.815 -0.506 ----- RESID 52 (P): ----- -0.072 ----- -0.170 -0.419 ----- RESID 53 (L): 2.071 -0.379 ----- 0.250 0.091 ----- RESID 54 (C): 3.051 -0.118 ----- -1.425 0.044 0.454 RESID 55 (F): -1.675 0.108 ----- -0.993 -0.959 -0.214 RESID 56 (N): -0.564 0.078 ----- -0.587 0.419 ----- RESID 57 (C): 2.856 -0.256 ----- 0.659 2.016 0.710 RESID 58 (P): ----- 0.153 ----- -0.877 0.103 ----- RESID 59 (I): 3.461 0.095 ----- -1.408 0.654 ----- RESID 60 (C): 5.431 0.357 ----- -0.365 2.026 0.626 RESID 61 (D): -0.277 0.234 ----- 0.628 1.141 -0.517 RESID 62 (K): 3.874 -0.290 ----- 1.787 0.628 0.404 RESID 63 (I): 3.313 0.251 ----- -0.676 -1.050 ----- RESID 64 (F): 2.032 -0.149 ----- -1.397 -1.505 0.012 RESID 65 (P): ----- 0.075 ----- -0.554 0.417 ----- RESID 66 (A): -2.868 -0.225 ----- -1.373 -0.535 -0.111 RESID 67 (T): -4.779 0.011 ----- -2.245 -0.654 ----- RESID 68 (E): 1.222 0.275 ----- -1.154 -1.204 -0.522 RESID 69 (K): 1.765 -0.610 ----- 0.577 0.376 -0.039 RESID 70 (Q): -2.178 -0.233 ----- 0.239 -0.424 ----- RESID 71 (I): -0.521 0.091 ----- -0.318 0.135 ----- RESID 72 (F): 0.852 -0.655 ----- -1.555 -1.625 0.135 RESID 73 (E): 0.773 -0.441 ----- -0.164 -0.807 0.477 RESID 74 (D): 0.168 -0.123 ----- -0.966 -0.762 0.266 RESID 75 (H): 0.615 -0.234 ----- -0.114 -2.825 -0.140 RESID 76 (V): 0.416 -0.513 ----- 1.518 0.938 ----- RESID 77 (F): 1.285 0.024 ----- -0.916 0.028 0.096 RESID 78 (C): -0.406 -0.094 ----- -0.434 -1.672 0.279 RESID 79 (H): -1.524 0.017 ----- -0.905 -0.831 -0.423 RESID 80 (S): 0.561 0.005 ----- -1.421 -0.142 0.142 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 28 Average Difference: -0.751 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 31 Average Difference: 0.090 +/- 0.256 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: 1.037 ppm Count: 31 Average Difference: 0.527 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 31 Average Difference: 0.223 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 19 Average Difference: -0.074 +/- 0.368 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 117.668 2.383 RESID 50 (M): HA 4.354 4.354 4.555 -0.201 RESID 50 (M): CA 55.149 55.149 55.996 -0.847 RESID 50 (M): CB 32.514 32.514 33.239 -0.725 RESID 50 (M): H 7.944 7.944 7.933 0.011 RESID 51 (Q): N 122.311 122.311 118.464 3.847 RESID 51 (Q): HA 4.514 4.514 4.477 0.037 RESID 51 (Q): CA 53.303 53.303 56.872 -3.569 RESID 51 (Q): CB 28.782 28.782 29.061 -0.279 RESID 52 (P): HA 4.307 4.307 4.130 0.177 RESID 52 (P): CA 62.481 62.481 64.208 -1.727 RESID 52 (P): CB 31.850 31.850 31.979 -0.129 RESID 53 (L): N 121.833 121.833 117.014 4.819 RESID 53 (L): HA 4.151 4.151 3.905 0.246 RESID 53 (L): CA 54.932 54.932 55.729 -0.797 RESID 53 (L): CB 41.974 41.974 41.254 0.720 RESID 54 (C): N 115.819 115.819 112.624 3.195 RESID 54 (C): HA 4.395 4.395 4.605 -0.210 RESID 54 (C): CA 56.182 56.182 57.096 -0.914 RESID 54 (C): CB 29.869 29.869 28.645 1.224 RESID 54 (C): H 7.719 7.719 7.150 0.569 RESID 55 (F): N 119.044 119.044 115.939 3.105 RESID 55 (F): HA 4.498 4.498 4.456 0.042 RESID 55 (F): CA 55.690 55.690 56.452 -0.762 RESID 55 (F): CB 39.981 39.981 42.175 -2.194 RESID 55 (F): H 8.790 8.790 8.656 0.134 RESID 56 (N): N 119.254 119.254 118.182 1.072 RESID 56 (N): HA 5.335 5.335 5.150 0.185 RESID 56 (N): CA 51.247 51.247 53.057 -1.810 RESID 56 (N): CB 40.303 40.303 40.978 -0.675 RESID 57 (C): N 127.439 127.439 125.913 1.526 RESID 57 (C): HA 4.905 4.905 5.119 -0.214 RESID 57 (C): CA 57.416 57.416 56.761 0.655 RESID 57 (C): CB 29.787 29.787 27.735 2.052 RESID 57 (C): H 9.404 9.404 8.605 0.799 RESID 58 (P): HA 4.574 4.574 4.454 0.120 RESID 58 (P): CA 63.796 63.796 65.054 -1.258 RESID 58 (P): CB 31.912 31.912 31.646 0.266 RESID 59 (I): N 122.515 122.515 119.679 2.836 RESID 59 (I): HA 3.919 3.919 3.868 0.051 RESID 59 (I): CA 62.084 62.084 63.369 -1.285 RESID 59 (I): CB 38.549 38.549 37.827 0.722 RESID 60 (C): N 119.620 119.620 113.856 5.764 RESID 60 (C): HA 5.123 5.123 4.828 0.295 RESID 60 (C): CA 57.924 57.924 57.457 0.467 RESID 60 (C): CB 31.856 31.856 29.722 2.134 RESID 60 (C): H 8.450 8.450 7.791 0.659 RESID 61 (D): N 119.453 119.453 121.237 -1.784 RESID 61 (D): HA 4.674 4.674 4.534 0.140 RESID 61 (D): CA 55.898 55.898 55.631 0.267 RESID 61 (D): CB 40.449 40.449 39.296 1.153 RESID 61 (D): H 8.069 8.069 8.599 -0.530 RESID 62 (K): N 122.865 122.865 118.923 3.942 RESID 62 (K): HA 4.001 4.001 4.554 -0.553 RESID 62 (K): CA 58.144 58.144 56.172 1.972 RESID 62 (K): CB 33.871 33.871 34.182 -0.312 RESID 62 (K): H 8.126 8.126 7.708 0.418 RESID 63 (I): N 123.398 123.398 118.279 5.119 RESID 63 (I): HA 4.844 4.844 4.684 0.160 RESID 63 (I): CA 59.855 59.855 60.507 -0.652 RESID 63 (I): CB 39.909 39.909 41.297 -1.389 RESID 64 (F): N 124.921 124.921 122.158 2.763 RESID 64 (F): HA 4.865 4.865 4.970 -0.105 RESID 64 (F): CA 54.269 54.269 55.609 -1.340 RESID 64 (F): CB 41.393 41.393 42.523 -1.130 RESID 64 (F): H 9.054 9.054 8.548 0.506 RESID 65 (P): HA 4.611 4.611 4.407 0.204 RESID 65 (P): CA 62.050 62.050 62.815 -0.765 RESID 65 (P): CB 32.625 32.625 32.076 0.549 RESID 66 (A): N 121.923 121.923 124.770 -2.847 RESID 66 (A): HA 3.779 3.779 3.897 -0.118 RESID 66 (A): CA 53.862 53.862 54.951 -1.089 RESID 66 (A): CB 18.144 18.144 18.701 -0.557 RESID 66 (A): H 8.271 8.271 7.922 0.349 RESID 67 (T): N 104.076 104.076 110.563 -6.487 RESID 67 (T): HA 4.232 4.232 4.193 0.039 RESID 67 (T): CA 61.824 61.824 64.481 -2.656 RESID 67 (T): CB 68.103 68.103 68.670 -0.567 RESID 68 (E): N 122.788 122.788 121.362 1.426 RESID 68 (E): HA 4.923 4.923 4.725 0.198 RESID 68 (E): CA 54.337 54.337 55.162 -0.825 RESID 68 (E): CB 28.287 28.287 28.855 -0.567 RESID 68 (E): H 7.879 7.879 8.043 -0.164 RESID 69 (K): N 121.136 121.136 119.920 1.216 RESID 69 (K): HA 3.434 3.434 4.177 -0.743 RESID 69 (K): CA 60.410 60.410 59.888 0.522 RESID 69 (K): CB 32.300 32.300 31.843 0.457 RESID 69 (K): H 7.627 7.627 7.697 -0.070 RESID 70 (Q): N 117.013 117.013 119.123 -2.110 RESID 70 (Q): HA 3.918 3.918 4.097 -0.179 RESID 70 (Q): CA 58.663 58.663 59.172 -0.509 RESID 70 (Q): CB 27.753 27.753 28.423 -0.670 RESID 71 (I): N 119.588 119.588 120.294 -0.706 RESID 71 (I): HA 3.755 3.755 3.730 0.025 RESID 71 (I): CA 63.845 63.845 64.353 -0.508 RESID 71 (I): CB 37.637 37.637 37.748 -0.111 RESID 72 (F): N 122.393 122.393 121.870 0.523 RESID 72 (F): HA 2.967 2.967 3.140 -0.173 RESID 72 (F): CA 59.436 59.436 60.770 -1.333 RESID 72 (F): CB 37.406 37.406 38.719 -1.313 RESID 72 (F): H 8.043 8.043 8.214 -0.171 RESID 73 (E): N 119.350 119.350 118.414 0.936 RESID 73 (E): HA 3.235 3.235 3.698 -0.463 RESID 73 (E): CA 59.376 59.376 59.227 0.149 RESID 73 (E): CB 28.469 28.469 29.208 -0.739 RESID 73 (E): H 8.307 8.307 7.795 0.512 RESID 74 (D): N 120.085 120.085 120.119 -0.034 RESID 74 (D): HA 4.368 4.368 4.313 0.055 RESID 74 (D): CA 56.889 56.889 57.201 -0.312 RESID 74 (D): CB 40.211 40.211 41.095 -0.884 RESID 74 (D): H 8.130 8.130 7.610 0.520 RESID 75 (H): N 120.712 120.712 120.236 0.476 RESID 75 (H): HA 3.988 3.988 4.243 -0.255 RESID 75 (H): CA 59.729 59.729 59.575 0.154 RESID 75 (H): CB 27.280 27.280 29.968 -2.688 RESID 75 (H): H 8.037 8.037 8.159 -0.122 RESID 76 (V): N 119.276 119.276 118.773 0.503 RESID 76 (V): HA 3.438 3.438 3.842 -0.404 RESID 76 (V): CA 67.043 67.043 66.609 0.434 RESID 76 (V): CB 31.648 31.648 31.311 0.337 RESID 77 (F): N 120.883 120.883 118.774 2.109 RESID 77 (F): HA 4.184 4.184 4.150 0.034 RESID 77 (F): CA 60.538 60.538 61.918 -1.380 RESID 77 (F): CB 38.616 38.616 38.546 0.070 RESID 77 (F): H 7.950 7.950 7.998 -0.048 RESID 78 (C): N 116.956 116.956 117.462 -0.506 RESID 78 (C): HA 3.930 3.930 3.946 -0.016 RESID 78 (C): CA 62.375 62.375 62.968 -0.593 RESID 78 (C): CB 26.095 26.095 27.367 -1.272 RESID 78 (C): H 8.017 8.017 7.721 0.296 RESID 79 (H): N 117.041 117.041 118.137 -1.096 RESID 79 (H): HA 4.387 4.387 4.367 0.020 RESID 79 (H): CA 57.910 57.910 58.678 -0.768 RESID 79 (H): CB 28.475 28.475 29.314 -0.838 RESID 79 (H): H 7.229 7.229 7.695 -0.466 RESID 80 (S): N 114.684 114.684 114.046 0.638 RESID 80 (S): HA 4.343 4.343 4.277 0.066 RESID 80 (S): CA 58.448 58.448 59.813 -1.365 RESID 80 (S): CB 63.471 63.471 63.507 -0.035 RESID 80 (S): H 7.902 7.902 7.674 0.228 N HA C CA CB H RESID 51 (Q): 3.847 0.037 ----- -3.569 -0.279 ----- RESID 52 (P): ----- 0.177 ----- -1.727 -0.129 ----- RESID 53 (L): 4.819 0.246 ----- -0.797 0.720 ----- RESID 54 (C): 3.195 -0.210 ----- -0.914 1.224 0.569 RESID 55 (F): 3.105 0.042 ----- -0.762 -2.194 0.134 RESID 56 (N): 1.072 0.185 ----- -1.810 -0.675 ----- RESID 57 (C): 1.526 -0.214 ----- 0.655 2.052 0.799 RESID 58 (P): ----- 0.120 ----- -1.258 0.266 ----- RESID 59 (I): 2.836 0.051 ----- -1.285 0.722 ----- RESID 60 (C): 5.764 0.295 ----- 0.467 2.134 0.659 RESID 61 (D): -1.784 0.140 ----- 0.267 1.153 -0.530 RESID 62 (K): 3.942 -0.553 ----- 1.972 -0.312 0.418 RESID 63 (I): 5.119 0.160 ----- -0.652 -1.389 ----- RESID 64 (F): 2.763 -0.105 ----- -1.340 -1.130 0.506 RESID 65 (P): ----- 0.204 ----- -0.765 0.549 ----- RESID 66 (A): -2.847 -0.118 ----- -1.089 -0.557 0.349 RESID 67 (T): -6.487 0.039 ----- -2.656 -0.567 ----- RESID 68 (E): 1.426 0.198 ----- -0.825 -0.567 -0.164 RESID 69 (K): 1.216 -0.743 ----- 0.522 0.457 -0.070 RESID 70 (Q): -2.110 -0.179 ----- -0.509 -0.670 ----- RESID 71 (I): -0.706 0.025 ----- -0.508 -0.111 ----- RESID 72 (F): 0.523 -0.173 ----- -1.333 -1.313 -0.171 RESID 73 (E): 0.936 -0.463 ----- 0.149 -0.739 0.512 RESID 74 (D): -0.034 0.055 ----- -0.312 -0.884 0.520 RESID 75 (H): 0.476 -0.255 ----- 0.154 -2.688 -0.122 RESID 76 (V): 0.503 -0.404 ----- 0.434 0.337 ----- RESID 77 (F): 2.109 0.034 ----- -1.380 0.070 -0.048 RESID 78 (C): -0.506 -0.016 ----- -0.593 -1.272 0.296 RESID 79 (H): -1.096 0.020 ----- -0.768 -0.838 -0.466 RESID 80 (S): 0.638 0.066 ----- -1.365 -0.035 0.228 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 28 Average Difference: -1.165 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 31 Average Difference: 0.050 +/- 0.246 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: 1.257 ppm Count: 31 Average Difference: 0.724 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 31 Average Difference: 0.238 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 19 Average Difference: -0.181 +/- 0.380 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 121.472 -1.421 RESID 50 (M): HA 4.354 4.354 4.290 0.064 RESID 50 (M): CA 55.149 55.149 55.980 -0.831 RESID 50 (M): CB 32.514 32.514 32.617 -0.103 RESID 50 (M): H 7.944 7.944 8.300 -0.356 RESID 51 (Q): N 122.311 122.311 118.906 3.405 RESID 51 (Q): HA 4.514 4.514 4.713 -0.199 RESID 51 (Q): CA 53.303 53.303 53.862 -0.559 RESID 51 (Q): CB 28.782 28.782 29.349 -0.567 RESID 52 (P): HA 4.307 4.307 4.391 -0.084 RESID 52 (P): CA 62.481 62.481 63.246 -0.765 RESID 52 (P): CB 31.850 31.850 31.996 -0.146 RESID 53 (L): N 121.833 121.833 119.872 1.961 RESID 53 (L): HA 4.151 4.151 4.326 -0.175 RESID 53 (L): CA 54.932 54.932 54.583 0.349 RESID 53 (L): CB 41.974 41.974 41.555 0.419 RESID 54 (C): N 115.819 115.819 114.247 1.572 RESID 54 (C): HA 4.395 4.395 4.339 0.056 RESID 54 (C): CA 56.182 56.182 57.021 -0.839 RESID 54 (C): CB 29.869 29.869 28.570 1.299 RESID 54 (C): H 7.719 7.719 6.971 0.748 RESID 55 (F): N 119.044 119.044 119.998 -0.954 RESID 55 (F): HA 4.498 4.498 4.390 0.108 RESID 55 (F): CA 55.690 55.690 56.737 -1.047 RESID 55 (F): CB 39.981 39.981 39.909 0.072 RESID 55 (F): H 8.790 8.790 8.461 0.329 RESID 56 (N): N 119.254 119.254 118.617 0.637 RESID 56 (N): HA 5.335 5.335 5.209 0.126 RESID 56 (N): CA 51.247 51.247 51.973 -0.726 RESID 56 (N): CB 40.303 40.303 40.403 -0.100 RESID 57 (C): N 127.439 127.439 124.764 2.675 RESID 57 (C): HA 4.905 4.905 5.199 -0.294 RESID 57 (C): CA 57.416 57.416 56.550 0.866 RESID 57 (C): CB 29.787 29.787 28.079 1.708 RESID 57 (C): H 9.404 9.404 8.719 0.685 RESID 58 (P): HA 4.574 4.574 4.479 0.095 RESID 58 (P): CA 63.796 63.796 64.552 -0.756 RESID 58 (P): CB 31.912 31.912 31.857 0.055 RESID 59 (I): N 122.515 122.515 120.043 2.472 RESID 59 (I): HA 3.919 3.919 3.851 0.068 RESID 59 (I): CA 62.084 62.084 63.434 -1.350 RESID 59 (I): CB 38.549 38.549 37.834 0.715 RESID 60 (C): N 119.620 119.620 114.194 5.426 RESID 60 (C): HA 5.123 5.123 4.754 0.369 RESID 60 (C): CA 57.924 57.924 58.300 -0.376 RESID 60 (C): CB 31.856 31.856 29.630 2.226 RESID 60 (C): H 8.450 8.450 7.830 0.620 RESID 61 (D): N 119.453 119.453 120.567 -1.114 RESID 61 (D): HA 4.674 4.674 4.418 0.256 RESID 61 (D): CA 55.898 55.898 55.327 0.571 RESID 61 (D): CB 40.449 40.449 39.194 1.255 RESID 61 (D): H 8.069 8.069 8.403 -0.334 RESID 62 (K): N 122.865 122.865 118.282 4.583 RESID 62 (K): HA 4.001 4.001 4.472 -0.471 RESID 62 (K): CA 58.144 58.144 55.550 2.594 RESID 62 (K): CB 33.871 33.871 34.036 -0.165 RESID 62 (K): H 8.126 8.126 7.687 0.439 RESID 63 (I): N 123.398 123.398 118.570 4.828 RESID 63 (I): HA 4.844 4.844 4.786 0.058 RESID 63 (I): CA 59.855 59.855 59.965 -0.110 RESID 63 (I): CB 39.909 39.909 41.318 -1.409 RESID 64 (F): N 124.921 124.921 120.968 3.953 RESID 64 (F): HA 4.865 4.865 5.031 -0.166 RESID 64 (F): CA 54.269 54.269 55.282 -1.013 RESID 64 (F): CB 41.393 41.393 41.336 0.057 RESID 64 (F): H 9.054 9.054 9.163 -0.109 RESID 65 (P): HA 4.611 4.611 4.466 0.145 RESID 65 (P): CA 62.050 62.050 62.430 -0.380 RESID 65 (P): CB 32.625 32.625 32.271 0.354 RESID 66 (A): N 121.923 121.923 123.701 -1.778 RESID 66 (A): HA 3.779 3.779 3.411 0.368 RESID 66 (A): CA 53.862 53.862 55.101 -1.239 RESID 66 (A): CB 18.144 18.144 18.543 -0.399 RESID 66 (A): H 8.271 8.271 7.936 0.335 RESID 67 (T): N 104.076 104.076 108.509 -4.433 RESID 67 (T): HA 4.232 4.232 4.255 -0.023 RESID 67 (T): CA 61.824 61.824 63.112 -1.288 RESID 67 (T): CB 68.103 68.103 68.501 -0.398 RESID 68 (E): N 122.788 122.788 121.896 0.892 RESID 68 (E): HA 4.923 4.923 4.627 0.296 RESID 68 (E): CA 54.337 54.337 55.511 -1.174 RESID 68 (E): CB 28.287 28.287 29.346 -1.059 RESID 68 (E): H 7.879 7.879 8.503 -0.624 RESID 69 (K): N 121.136 121.136 119.890 1.246 RESID 69 (K): HA 3.434 3.434 3.868 -0.434 RESID 69 (K): CA 60.410 60.410 59.559 0.851 RESID 69 (K): CB 32.300 32.300 31.804 0.496 RESID 69 (K): H 7.627 7.627 8.038 -0.411 RESID 70 (Q): N 117.013 117.013 118.337 -1.324 RESID 70 (Q): HA 3.918 3.918 4.107 -0.189 RESID 70 (Q): CA 58.663 58.663 58.766 -0.103 RESID 70 (Q): CB 27.753 27.753 28.345 -0.592 RESID 71 (I): N 119.588 119.588 119.533 0.055 RESID 71 (I): HA 3.755 3.755 3.807 -0.052 RESID 71 (I): CA 63.845 63.845 64.181 -0.336 RESID 71 (I): CB 37.637 37.637 37.653 -0.016 RESID 72 (F): N 122.393 122.393 121.463 0.930 RESID 72 (F): HA 2.967 2.967 3.229 -0.262 RESID 72 (F): CA 59.436 59.436 60.411 -0.975 RESID 72 (F): CB 37.406 37.406 38.744 -1.338 RESID 72 (F): H 8.043 8.043 8.537 -0.494 RESID 73 (E): N 119.350 119.350 118.126 1.224 RESID 73 (E): HA 3.235 3.235 3.653 -0.418 RESID 73 (E): CA 59.376 59.376 59.090 0.286 RESID 73 (E): CB 28.469 28.469 29.041 -0.572 RESID 73 (E): H 8.307 8.307 7.867 0.440 RESID 74 (D): N 120.085 120.085 120.638 -0.553 RESID 74 (D): HA 4.368 4.368 4.521 -0.153 RESID 74 (D): CA 56.889 56.889 57.053 -0.164 RESID 74 (D): CB 40.211 40.211 40.967 -0.756 RESID 74 (D): H 8.130 8.130 7.799 0.331 RESID 75 (H): N 120.712 120.712 120.408 0.304 RESID 75 (H): HA 3.988 3.988 4.286 -0.298 RESID 75 (H): CA 59.729 59.729 59.801 -0.072 RESID 75 (H): CB 27.280 27.280 30.197 -2.917 RESID 75 (H): H 8.037 8.037 8.193 -0.156 RESID 76 (V): N 119.276 119.276 119.275 0.001 RESID 76 (V): HA 3.438 3.438 3.903 -0.465 RESID 76 (V): CA 67.043 67.043 66.874 0.169 RESID 76 (V): CB 31.648 31.648 31.431 0.217 RESID 77 (F): N 120.883 120.883 119.013 1.870 RESID 77 (F): HA 4.184 4.184 4.143 0.041 RESID 77 (F): CA 60.538 60.538 61.789 -1.251 RESID 77 (F): CB 38.616 38.616 38.639 -0.023 RESID 77 (F): H 7.950 7.950 7.863 0.087 RESID 78 (C): N 116.956 116.956 117.404 -0.448 RESID 78 (C): HA 3.930 3.930 4.002 -0.072 RESID 78 (C): CA 62.375 62.375 63.663 -1.288 RESID 78 (C): CB 26.095 26.095 27.617 -1.522 RESID 78 (C): H 8.017 8.017 7.720 0.297 RESID 79 (H): N 117.041 117.041 118.498 -1.457 RESID 79 (H): HA 4.387 4.387 4.391 -0.004 RESID 79 (H): CA 57.910 57.910 58.715 -0.805 RESID 79 (H): CB 28.475 28.475 29.203 -0.728 RESID 79 (H): H 7.229 7.229 7.769 -0.540 RESID 80 (S): N 114.684 114.684 114.020 0.664 RESID 80 (S): HA 4.343 4.343 4.327 0.016 RESID 80 (S): CA 58.448 58.448 59.478 -1.030 RESID 80 (S): CB 63.471 63.471 63.636 -0.165 RESID 80 (S): H 7.902 7.902 7.732 0.170 N HA C CA CB H RESID 51 (Q): 3.405 -0.199 ----- -0.559 -0.567 ----- RESID 52 (P): ----- -0.084 ----- -0.765 -0.146 ----- RESID 53 (L): 1.961 -0.175 ----- 0.349 0.419 ----- RESID 54 (C): 1.572 0.056 ----- -0.839 1.299 0.748 RESID 55 (F): -0.954 0.108 ----- -1.047 0.072 0.329 RESID 56 (N): 0.637 0.126 ----- -0.726 -0.100 ----- RESID 57 (C): 2.675 -0.294 ----- 0.866 1.708 0.685 RESID 58 (P): ----- 0.095 ----- -0.756 0.055 ----- RESID 59 (I): 2.472 0.068 ----- -1.350 0.715 ----- RESID 60 (C): 5.426 0.369 ----- -0.376 2.226 0.620 RESID 61 (D): -1.114 0.256 ----- 0.571 1.255 -0.334 RESID 62 (K): 4.583 -0.471 ----- 2.594 -0.165 0.439 RESID 63 (I): 4.828 0.058 ----- -0.110 -1.409 ----- RESID 64 (F): 3.953 -0.166 ----- -1.013 0.057 -0.109 RESID 65 (P): ----- 0.145 ----- -0.380 0.354 ----- RESID 66 (A): -1.778 0.368 ----- -1.239 -0.399 0.335 RESID 67 (T): -4.433 -0.023 ----- -1.288 -0.398 ----- RESID 68 (E): 0.892 0.296 ----- -1.174 -1.059 -0.624 RESID 69 (K): 1.246 -0.434 ----- 0.851 0.496 -0.411 RESID 70 (Q): -1.324 -0.189 ----- -0.103 -0.592 ----- RESID 71 (I): 0.055 -0.052 ----- -0.336 -0.016 ----- RESID 72 (F): 0.930 -0.262 ----- -0.975 -1.338 -0.494 RESID 73 (E): 1.224 -0.418 ----- 0.286 -0.572 0.440 RESID 74 (D): -0.553 -0.153 ----- -0.164 -0.756 0.331 RESID 75 (H): 0.304 -0.298 ----- -0.072 -2.917 -0.156 RESID 76 (V): 0.001 -0.465 ----- 0.169 0.217 ----- RESID 77 (F): 1.870 0.041 ----- -1.251 -0.023 0.087 RESID 78 (C): -0.448 -0.072 ----- -1.288 -1.522 0.297 RESID 79 (H): -1.457 -0.004 ----- -0.805 -0.728 -0.540 RESID 80 (S): 0.664 0.016 ----- -1.030 -0.165 0.170 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 28 Average Difference: -0.901 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 31 Average Difference: 0.055 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 31 Average Difference: 0.413 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 31 Average Difference: 0.132 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 19 Average Difference: -0.077 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.921 -0.870 RESID 50 (M): HA 4.354 4.354 4.643 -0.289 RESID 50 (M): CA 55.149 55.149 55.805 -0.656 RESID 50 (M): CB 32.514 32.514 32.863 -0.349 RESID 50 (M): H 7.944 7.944 8.278 -0.334 RESID 51 (Q): N 122.311 122.311 123.095 -0.784 RESID 51 (Q): HA 4.514 4.514 4.276 0.238 RESID 51 (Q): CA 53.303 53.303 59.862 -6.559 RESID 51 (Q): CB 28.782 28.782 27.052 1.730 RESID 52 (P): HA 4.307 4.307 4.171 0.136 RESID 52 (P): CA 62.481 62.481 64.859 -2.378 RESID 52 (P): CB 31.850 31.850 31.380 0.471 RESID 53 (L): N 121.833 121.833 115.383 6.450 RESID 53 (L): HA 4.151 4.151 4.172 -0.021 RESID 53 (L): CA 54.932 54.932 55.074 -0.142 RESID 53 (L): CB 41.974 41.974 41.934 0.040 RESID 54 (C): N 115.819 115.819 113.740 2.079 RESID 54 (C): HA 4.395 4.395 4.443 -0.048 RESID 54 (C): CA 56.182 56.182 56.011 0.171 RESID 54 (C): CB 29.869 29.869 30.410 -0.541 RESID 54 (C): H 7.719 7.719 7.608 0.111 RESID 55 (F): N 119.044 119.044 117.815 1.229 RESID 55 (F): HA 4.498 4.498 4.490 0.008 RESID 55 (F): CA 55.690 55.690 56.289 -0.599 RESID 55 (F): CB 39.981 39.981 40.519 -0.538 RESID 55 (F): H 8.790 8.790 8.651 0.139 RESID 56 (N): N 119.254 119.254 122.377 -3.123 RESID 56 (N): HA 5.335 5.335 4.868 0.467 RESID 56 (N): CA 51.247 51.247 52.473 -1.226 RESID 56 (N): CB 40.303 40.303 38.944 1.359 RESID 57 (C): N 127.439 127.439 125.123 2.316 RESID 57 (C): HA 4.905 4.905 5.069 -0.164 RESID 57 (C): CA 57.416 57.416 56.438 0.979 RESID 57 (C): CB 29.787 29.787 27.891 1.896 RESID 57 (C): H 9.404 9.404 8.900 0.504 RESID 58 (P): HA 4.574 4.574 4.457 0.117 RESID 58 (P): CA 63.796 63.796 64.773 -0.977 RESID 58 (P): CB 31.912 31.912 31.707 0.205 RESID 59 (I): N 122.515 122.515 119.053 3.462 RESID 59 (I): HA 3.919 3.919 3.934 -0.015 RESID 59 (I): CA 62.084 62.084 63.139 -1.055 RESID 59 (I): CB 38.549 38.549 37.868 0.680 RESID 60 (C): N 119.620 119.620 116.922 2.698 RESID 60 (C): HA 5.123 5.123 4.720 0.403 RESID 60 (C): CA 57.924 57.924 59.193 -1.269 RESID 60 (C): CB 31.856 31.856 30.032 1.824 RESID 60 (C): H 8.450 8.450 8.072 0.378 RESID 61 (D): N 119.453 119.453 117.204 2.249 RESID 61 (D): HA 4.674 4.674 4.557 0.117 RESID 61 (D): CA 55.898 55.898 54.145 1.753 RESID 61 (D): CB 40.449 40.449 40.439 0.010 RESID 61 (D): H 8.069 8.069 8.281 -0.212 RESID 62 (K): N 122.865 122.865 123.029 -0.164 RESID 62 (K): HA 4.001 4.001 3.926 0.075 RESID 62 (K): CA 58.144 58.144 57.378 0.766 RESID 62 (K): CB 33.871 33.871 32.509 1.362 RESID 62 (K): H 8.126 8.126 7.780 0.346 RESID 63 (I): N 123.398 123.398 123.486 -0.088 RESID 63 (I): HA 4.844 4.844 5.156 -0.312 RESID 63 (I): CA 59.855 59.855 59.222 0.633 RESID 63 (I): CB 39.909 39.909 41.412 -1.503 RESID 64 (F): N 124.921 124.921 120.853 4.068 RESID 64 (F): HA 4.865 4.865 5.069 -0.204 RESID 64 (F): CA 54.269 54.269 55.207 -0.938 RESID 64 (F): CB 41.393 41.393 42.261 -0.868 RESID 64 (F): H 9.054 9.054 8.835 0.219 RESID 65 (P): HA 4.611 4.611 4.209 0.402 RESID 65 (P): CA 62.050 62.050 63.130 -1.080 RESID 65 (P): CB 32.625 32.625 31.940 0.685 RESID 66 (A): N 121.923 121.923 123.875 -1.952 RESID 66 (A): HA 3.779 3.779 3.262 0.517 RESID 66 (A): CA 53.862 53.862 54.893 -1.031 RESID 66 (A): CB 18.144 18.144 18.652 -0.508 RESID 66 (A): H 8.271 8.271 8.518 -0.247 RESID 67 (T): N 104.076 104.076 109.355 -5.279 RESID 67 (T): HA 4.232 4.232 4.201 0.031 RESID 67 (T): CA 61.824 61.824 64.628 -2.804 RESID 67 (T): CB 68.103 68.103 68.664 -0.561 RESID 68 (E): N 122.788 122.788 121.475 1.313 RESID 68 (E): HA 4.923 4.923 4.672 0.251 RESID 68 (E): CA 54.337 54.337 55.627 -1.290 RESID 68 (E): CB 28.287 28.287 29.562 -1.275 RESID 68 (E): H 7.879 7.879 7.898 -0.019 RESID 69 (K): N 121.136 121.136 119.902 1.234 RESID 69 (K): HA 3.434 3.434 4.074 -0.640 RESID 69 (K): CA 60.410 60.410 59.635 0.775 RESID 69 (K): CB 32.300 32.300 31.810 0.490 RESID 69 (K): H 7.627 7.627 7.878 -0.251 RESID 70 (Q): N 117.013 117.013 119.824 -2.811 RESID 70 (Q): HA 3.918 3.918 4.063 -0.145 RESID 70 (Q): CA 58.663 58.663 58.725 -0.062 RESID 70 (Q): CB 27.753 27.753 28.155 -0.402 RESID 71 (I): N 119.588 119.588 118.860 0.728 RESID 71 (I): HA 3.755 3.755 3.661 0.094 RESID 71 (I): CA 63.845 63.845 64.457 -0.612 RESID 71 (I): CB 37.637 37.637 37.216 0.421 RESID 72 (F): N 122.393 122.393 120.961 1.432 RESID 72 (F): HA 2.967 2.967 3.379 -0.412 RESID 72 (F): CA 59.436 59.436 60.987 -1.551 RESID 72 (F): CB 37.406 37.406 38.978 -1.572 RESID 72 (F): H 8.043 8.043 8.166 -0.123 RESID 73 (E): N 119.350 119.350 118.257 1.093 RESID 73 (E): HA 3.235 3.235 3.843 -0.608 RESID 73 (E): CA 59.376 59.376 59.096 0.280 RESID 73 (E): CB 28.469 28.469 28.879 -0.410 RESID 73 (E): H 8.307 8.307 7.663 0.644 RESID 74 (D): N 120.085 120.085 120.181 -0.096 RESID 74 (D): HA 4.368 4.368 4.314 0.054 RESID 74 (D): CA 56.889 56.889 56.985 -0.096 RESID 74 (D): CB 40.211 40.211 40.688 -0.477 RESID 74 (D): H 8.130 8.130 7.717 0.413 RESID 75 (H): N 120.712 120.712 120.348 0.364 RESID 75 (H): HA 3.988 3.988 4.207 -0.219 RESID 75 (H): CA 59.729 59.729 59.727 0.002 RESID 75 (H): CB 27.280 27.280 30.061 -2.781 RESID 75 (H): H 8.037 8.037 8.068 -0.031 RESID 76 (V): N 119.276 119.276 119.170 0.106 RESID 76 (V): HA 3.438 3.438 3.882 -0.444 RESID 76 (V): CA 67.043 67.043 66.820 0.223 RESID 76 (V): CB 31.648 31.648 31.429 0.219 RESID 77 (F): N 120.883 120.883 118.970 1.913 RESID 77 (F): HA 4.184 4.184 4.144 0.040 RESID 77 (F): CA 60.538 60.538 61.710 -1.172 RESID 77 (F): CB 38.616 38.616 38.579 0.037 RESID 77 (F): H 7.950 7.950 7.945 0.005 RESID 78 (C): N 116.956 116.956 117.129 -0.173 RESID 78 (C): HA 3.930 3.930 3.987 -0.057 RESID 78 (C): CA 62.375 62.375 63.683 -1.308 RESID 78 (C): CB 26.095 26.095 27.578 -1.483 RESID 78 (C): H 8.017 8.017 7.698 0.319 RESID 79 (H): N 117.041 117.041 118.261 -1.220 RESID 79 (H): HA 4.387 4.387 4.370 0.017 RESID 79 (H): CA 57.910 57.910 58.525 -0.615 RESID 79 (H): CB 28.475 28.475 29.262 -0.787 RESID 79 (H): H 7.229 7.229 7.659 -0.430 RESID 80 (S): N 114.684 114.684 113.984 0.700 RESID 80 (S): HA 4.343 4.343 4.302 0.041 RESID 80 (S): CA 58.448 58.448 59.378 -0.930 RESID 80 (S): CB 63.471 63.471 63.441 0.030 RESID 80 (S): H 7.902 7.902 7.670 0.232 N HA C CA CB H RESID 51 (Q): -0.784 0.238 ----- -6.559 1.730 ----- RESID 52 (P): ----- 0.136 ----- -2.378 0.471 ----- RESID 53 (L): 6.450 -0.021 ----- -0.142 0.040 ----- RESID 54 (C): 2.079 -0.048 ----- 0.171 -0.541 0.111 RESID 55 (F): 1.229 0.008 ----- -0.599 -0.538 0.139 RESID 56 (N): -3.123 0.467 ----- -1.226 1.359 ----- RESID 57 (C): 2.316 -0.164 ----- 0.979 1.896 0.504 RESID 58 (P): ----- 0.117 ----- -0.977 0.205 ----- RESID 59 (I): 3.462 -0.015 ----- -1.055 0.680 ----- RESID 60 (C): 2.698 0.403 ----- -1.269 1.824 0.378 RESID 61 (D): 2.249 0.117 ----- 1.753 0.010 -0.212 RESID 62 (K): -0.164 0.075 ----- 0.766 1.362 0.346 RESID 63 (I): -0.088 -0.312 ----- 0.633 -1.503 ----- RESID 64 (F): 4.068 -0.204 ----- -0.938 -0.868 0.219 RESID 65 (P): ----- 0.402 ----- -1.080 0.685 ----- RESID 66 (A): -1.952 0.517 ----- -1.031 -0.508 -0.247 RESID 67 (T): -5.279 0.031 ----- -2.804 -0.561 ----- RESID 68 (E): 1.313 0.251 ----- -1.290 -1.275 -0.019 RESID 69 (K): 1.234 -0.640 ----- 0.775 0.490 -0.251 RESID 70 (Q): -2.811 -0.145 ----- -0.062 -0.402 ----- RESID 71 (I): 0.728 0.094 ----- -0.612 0.421 ----- RESID 72 (F): 1.432 -0.412 ----- -1.551 -1.572 -0.123 RESID 73 (E): 1.093 -0.608 ----- 0.280 -0.410 0.644 RESID 74 (D): -0.096 0.054 ----- -0.096 -0.477 0.413 RESID 75 (H): 0.364 -0.219 ----- 0.002 -2.781 -0.031 RESID 76 (V): 0.106 -0.444 ----- 0.223 0.219 ----- RESID 77 (F): 1.913 0.040 ----- -1.172 0.037 0.005 RESID 78 (C): -0.173 -0.057 ----- -1.308 -1.483 0.319 RESID 79 (H): -1.220 0.017 ----- -0.615 -0.787 -0.430 RESID 80 (S): 0.700 0.041 ----- -0.930 0.030 0.232 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 28 Average Difference: -0.603 +/- 2.334 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 31 Average Difference: 0.018 +/- 0.286 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: 1.608 ppm Count: 31 Average Difference: 0.734 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 31 Average Difference: 0.084 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 19 Average Difference: -0.087 +/- 0.305 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 121.111 -1.060 RESID 50 (M): HA 4.354 4.354 4.703 -0.349 RESID 50 (M): CA 55.149 55.149 55.100 0.049 RESID 50 (M): CB 32.514 32.514 34.117 -1.603 RESID 50 (M): H 7.944 7.944 8.226 -0.282 RESID 51 (Q): N 122.311 122.311 121.326 0.985 RESID 51 (Q): HA 4.514 4.514 4.770 -0.256 RESID 51 (Q): CA 53.303 53.303 54.165 -0.862 RESID 51 (Q): CB 28.782 28.782 30.757 -1.975 RESID 52 (P): HA 4.307 4.307 4.579 -0.272 RESID 52 (P): CA 62.481 62.481 63.283 -0.802 RESID 52 (P): CB 31.850 31.850 30.632 1.218 RESID 53 (L): N 121.833 121.833 121.037 0.796 RESID 53 (L): HA 4.151 4.151 4.344 -0.193 RESID 53 (L): CA 54.932 54.932 54.335 0.597 RESID 53 (L): CB 41.974 41.974 42.712 -0.738 RESID 54 (C): N 115.819 115.819 113.894 1.925 RESID 54 (C): HA 4.395 4.395 4.259 0.136 RESID 54 (C): CA 56.182 56.182 56.553 -0.371 RESID 54 (C): CB 29.869 29.869 29.397 0.472 RESID 54 (C): H 7.719 7.719 6.954 0.765 RESID 55 (F): N 119.044 119.044 118.927 0.117 RESID 55 (F): HA 4.498 4.498 4.393 0.105 RESID 55 (F): CA 55.690 55.690 56.479 -0.789 RESID 55 (F): CB 39.981 39.981 40.252 -0.271 RESID 55 (F): H 8.790 8.790 8.777 0.013 RESID 56 (N): N 119.254 119.254 122.052 -2.798 RESID 56 (N): HA 5.335 5.335 4.787 0.548 RESID 56 (N): CA 51.247 51.247 52.755 -1.508 RESID 56 (N): CB 40.303 40.303 38.895 1.408 RESID 57 (C): N 127.439 127.439 124.973 2.466 RESID 57 (C): HA 4.905 4.905 5.079 -0.174 RESID 57 (C): CA 57.416 57.416 56.471 0.945 RESID 57 (C): CB 29.787 29.787 27.823 1.964 RESID 57 (C): H 9.404 9.404 8.845 0.559 RESID 58 (P): HA 4.574 4.574 4.452 0.122 RESID 58 (P): CA 63.796 63.796 64.779 -0.983 RESID 58 (P): CB 31.912 31.912 31.711 0.201 RESID 59 (I): N 122.515 122.515 119.037 3.478 RESID 59 (I): HA 3.919 3.919 3.924 -0.005 RESID 59 (I): CA 62.084 62.084 63.161 -1.077 RESID 59 (I): CB 38.549 38.549 37.873 0.676 RESID 60 (C): N 119.620 119.620 116.944 2.676 RESID 60 (C): HA 5.123 5.123 4.705 0.418 RESID 60 (C): CA 57.924 57.924 59.191 -1.267 RESID 60 (C): CB 31.856 31.856 29.999 1.857 RESID 60 (C): H 8.450 8.450 8.074 0.376 RESID 61 (D): N 119.453 119.453 116.276 3.177 RESID 61 (D): HA 4.674 4.674 4.520 0.154 RESID 61 (D): CA 55.898 55.898 53.880 2.018 RESID 61 (D): CB 40.449 40.449 40.511 -0.062 RESID 61 (D): H 8.069 8.069 8.234 -0.165 RESID 62 (K): N 122.865 122.865 122.718 0.147 RESID 62 (K): HA 4.001 4.001 3.846 0.155 RESID 62 (K): CA 58.144 58.144 57.983 0.161 RESID 62 (K): CB 33.871 33.871 32.430 1.441 RESID 62 (K): H 8.126 8.126 7.771 0.355 RESID 63 (I): N 123.398 123.398 122.741 0.657 RESID 63 (I): HA 4.844 4.844 4.843 0.001 RESID 63 (I): CA 59.855 59.855 58.736 1.119 RESID 63 (I): CB 39.909 39.909 41.444 -1.535 RESID 64 (F): N 124.921 124.921 119.449 5.472 RESID 64 (F): HA 4.865 4.865 4.978 -0.113 RESID 64 (F): CA 54.269 54.269 55.095 -0.826 RESID 64 (F): CB 41.393 41.393 40.678 0.715 RESID 64 (F): H 9.054 9.054 8.394 0.660 RESID 65 (P): HA 4.611 4.611 4.497 0.114 RESID 65 (P): CA 62.050 62.050 62.467 -0.417 RESID 65 (P): CB 32.625 32.625 32.064 0.561 RESID 66 (A): N 121.923 121.923 123.841 -1.918 RESID 66 (A): HA 3.779 3.779 3.151 0.628 RESID 66 (A): CA 53.862 53.862 54.870 -1.008 RESID 66 (A): CB 18.144 18.144 18.608 -0.464 RESID 66 (A): H 8.271 8.271 7.843 0.428 RESID 67 (T): N 104.076 104.076 109.437 -5.361 RESID 67 (T): HA 4.232 4.232 4.203 0.029 RESID 67 (T): CA 61.824 61.824 64.585 -2.761 RESID 67 (T): CB 68.103 68.103 68.624 -0.521 RESID 68 (E): N 122.788 122.788 121.512 1.276 RESID 68 (E): HA 4.923 4.923 4.625 0.298 RESID 68 (E): CA 54.337 54.337 55.589 -1.252 RESID 68 (E): CB 28.287 28.287 29.355 -1.069 RESID 68 (E): H 7.879 7.879 8.116 -0.237 RESID 69 (K): N 121.136 121.136 119.751 1.385 RESID 69 (K): HA 3.434 3.434 4.113 -0.679 RESID 69 (K): CA 60.410 60.410 59.640 0.770 RESID 69 (K): CB 32.300 32.300 31.817 0.483 RESID 69 (K): H 7.627 7.627 7.903 -0.276 RESID 70 (Q): N 117.013 117.013 118.843 -1.830 RESID 70 (Q): HA 3.918 3.918 4.123 -0.205 RESID 70 (Q): CA 58.663 58.663 58.745 -0.082 RESID 70 (Q): CB 27.753 27.753 28.486 -0.733 RESID 71 (I): N 119.588 119.588 119.518 0.070 RESID 71 (I): HA 3.755 3.755 3.630 0.125 RESID 71 (I): CA 63.845 63.845 64.461 -0.616 RESID 71 (I): CB 37.637 37.637 37.545 0.092 RESID 72 (F): N 122.393 122.393 121.122 1.271 RESID 72 (F): HA 2.967 2.967 3.506 -0.539 RESID 72 (F): CA 59.436 59.436 61.111 -1.675 RESID 72 (F): CB 37.406 37.406 39.081 -1.675 RESID 72 (F): H 8.043 8.043 7.994 0.049 RESID 73 (E): N 119.350 119.350 118.008 1.342 RESID 73 (E): HA 3.235 3.235 3.851 -0.616 RESID 73 (E): CA 59.376 59.376 59.097 0.279 RESID 73 (E): CB 28.469 28.469 29.015 -0.546 RESID 73 (E): H 8.307 8.307 7.830 0.477 RESID 74 (D): N 120.085 120.085 120.132 -0.047 RESID 74 (D): HA 4.368 4.368 4.460 -0.092 RESID 74 (D): CA 56.889 56.889 56.651 0.238 RESID 74 (D): CB 40.211 40.211 41.016 -0.805 RESID 74 (D): H 8.130 8.130 7.767 0.363 RESID 75 (H): N 120.712 120.712 119.736 0.976 RESID 75 (H): HA 3.988 3.988 4.239 -0.251 RESID 75 (H): CA 59.729 59.729 59.358 0.371 RESID 75 (H): CB 27.280 27.280 30.083 -2.803 RESID 75 (H): H 8.037 8.037 8.172 -0.135 RESID 76 (V): N 119.276 119.276 118.712 0.564 RESID 76 (V): HA 3.438 3.438 3.874 -0.436 RESID 76 (V): CA 67.043 67.043 66.621 0.422 RESID 76 (V): CB 31.648 31.648 31.241 0.408 RESID 77 (F): N 120.883 120.883 120.169 0.714 RESID 77 (F): HA 4.184 4.184 4.173 0.011 RESID 77 (F): CA 60.538 60.538 61.670 -1.132 RESID 77 (F): CB 38.616 38.616 38.698 -0.082 RESID 77 (F): H 7.950 7.950 7.873 0.077 RESID 78 (C): N 116.956 116.956 116.953 0.003 RESID 78 (C): HA 3.930 3.930 3.907 0.023 RESID 78 (C): CA 62.375 62.375 63.144 -0.769 RESID 78 (C): CB 26.095 26.095 27.408 -1.313 RESID 78 (C): H 8.017 8.017 7.821 0.196 RESID 79 (H): N 117.041 117.041 118.627 -1.586 RESID 79 (H): HA 4.387 4.387 4.348 0.039 RESID 79 (H): CA 57.910 57.910 58.631 -0.721 RESID 79 (H): CB 28.475 28.475 29.174 -0.699 RESID 79 (H): H 7.229 7.229 7.592 -0.363 RESID 80 (S): N 114.684 114.684 113.895 0.789 RESID 80 (S): HA 4.343 4.343 4.295 0.048 RESID 80 (S): CA 58.448 58.448 59.994 -1.546 RESID 80 (S): CB 63.471 63.471 63.574 -0.103 RESID 80 (S): H 7.902 7.902 7.720 0.182 N HA C CA CB H RESID 51 (Q): 0.985 -0.256 ----- -0.862 -1.975 ----- RESID 52 (P): ----- -0.272 ----- -0.802 1.218 ----- RESID 53 (L): 0.796 -0.193 ----- 0.597 -0.738 ----- RESID 54 (C): 1.925 0.136 ----- -0.371 0.472 0.765 RESID 55 (F): 0.117 0.105 ----- -0.789 -0.271 0.013 RESID 56 (N): -2.798 0.548 ----- -1.508 1.408 ----- RESID 57 (C): 2.466 -0.174 ----- 0.945 1.964 0.559 RESID 58 (P): ----- 0.122 ----- -0.983 0.201 ----- RESID 59 (I): 3.478 -0.005 ----- -1.077 0.676 ----- RESID 60 (C): 2.676 0.418 ----- -1.267 1.857 0.376 RESID 61 (D): 3.177 0.154 ----- 2.018 -0.062 -0.165 RESID 62 (K): 0.147 0.155 ----- 0.161 1.441 0.355 RESID 63 (I): 0.657 0.001 ----- 1.119 -1.535 ----- RESID 64 (F): 5.472 -0.113 ----- -0.826 0.715 0.660 RESID 65 (P): ----- 0.114 ----- -0.417 0.561 ----- RESID 66 (A): -1.918 0.628 ----- -1.008 -0.464 0.428 RESID 67 (T): -5.361 0.029 ----- -2.761 -0.521 ----- RESID 68 (E): 1.276 0.298 ----- -1.252 -1.069 -0.237 RESID 69 (K): 1.385 -0.679 ----- 0.770 0.483 -0.276 RESID 70 (Q): -1.830 -0.205 ----- -0.082 -0.733 ----- RESID 71 (I): 0.070 0.125 ----- -0.616 0.092 ----- RESID 72 (F): 1.271 -0.539 ----- -1.675 -1.675 0.049 RESID 73 (E): 1.342 -0.616 ----- 0.279 -0.546 0.477 RESID 74 (D): -0.047 -0.092 ----- 0.238 -0.805 0.363 RESID 75 (H): 0.976 -0.251 ----- 0.371 -2.803 -0.135 RESID 76 (V): 0.564 -0.436 ----- 0.422 0.408 ----- RESID 77 (F): 0.714 0.011 ----- -1.132 -0.082 0.077 RESID 78 (C): 0.003 0.023 ----- -0.769 -1.313 0.196 RESID 79 (H): -1.586 0.039 ----- -0.721 -0.699 -0.363 RESID 80 (S): 0.789 0.048 ----- -1.546 -0.103 0.182 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 28 Average Difference: -0.560 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 31 Average Difference: 0.040 +/- 0.306 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: 1.060 ppm Count: 31 Average Difference: 0.435 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 31 Average Difference: 0.177 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 19 Average Difference: -0.160 +/- 0.344 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 122.856 -2.805 RESID 50 (M): HA 4.354 4.354 4.621 -0.267 RESID 50 (M): CA 55.149 55.149 55.876 -0.727 RESID 50 (M): CB 32.514 32.514 32.267 0.247 RESID 50 (M): H 7.944 7.944 8.524 -0.580 RESID 51 (Q): N 122.311 122.311 123.805 -1.494 RESID 51 (Q): HA 4.514 4.514 4.696 -0.182 RESID 51 (Q): CA 53.303 53.303 54.155 -0.852 RESID 51 (Q): CB 28.782 28.782 30.439 -1.657 RESID 52 (P): HA 4.307 4.307 4.348 -0.041 RESID 52 (P): CA 62.481 62.481 63.069 -0.588 RESID 52 (P): CB 31.850 31.850 30.926 0.924 RESID 53 (L): N 121.833 121.833 122.671 -0.838 RESID 53 (L): HA 4.151 4.151 4.270 -0.119 RESID 53 (L): CA 54.932 54.932 55.346 -0.414 RESID 53 (L): CB 41.974 41.974 41.905 0.069 RESID 54 (C): N 115.819 115.819 113.200 2.619 RESID 54 (C): HA 4.395 4.395 4.608 -0.213 RESID 54 (C): CA 56.182 56.182 57.077 -0.895 RESID 54 (C): CB 29.869 29.869 29.905 -0.036 RESID 54 (C): H 7.719 7.719 7.163 0.556 RESID 55 (F): N 119.044 119.044 119.836 -0.792 RESID 55 (F): HA 4.498 4.498 4.348 0.150 RESID 55 (F): CA 55.690 55.690 57.211 -1.521 RESID 55 (F): CB 39.981 39.981 41.859 -1.878 RESID 55 (F): H 8.790 8.790 8.911 -0.121 RESID 56 (N): N 119.254 119.254 122.267 -3.013 RESID 56 (N): HA 5.335 5.335 5.269 0.066 RESID 56 (N): CA 51.247 51.247 53.109 -1.862 RESID 56 (N): CB 40.303 40.303 39.344 0.959 RESID 57 (C): N 127.439 127.439 124.838 2.601 RESID 57 (C): HA 4.905 4.905 5.074 -0.169 RESID 57 (C): CA 57.416 57.416 56.510 0.906 RESID 57 (C): CB 29.787 29.787 28.136 1.651 RESID 57 (C): H 9.404 9.404 8.887 0.517 RESID 58 (P): HA 4.574 4.574 4.603 -0.029 RESID 58 (P): CA 63.796 63.796 63.798 -0.002 RESID 58 (P): CB 31.912 31.912 31.268 0.644 RESID 59 (I): N 122.515 122.515 119.112 3.403 RESID 59 (I): HA 3.919 3.919 4.117 -0.198 RESID 59 (I): CA 62.084 62.084 62.472 -0.388 RESID 59 (I): CB 38.549 38.549 38.855 -0.306 RESID 60 (C): N 119.620 119.620 115.728 3.892 RESID 60 (C): HA 5.123 5.123 4.812 0.311 RESID 60 (C): CA 57.924 57.924 58.322 -0.398 RESID 60 (C): CB 31.856 31.856 29.750 2.106 RESID 60 (C): H 8.450 8.450 7.930 0.520 RESID 61 (D): N 119.453 119.453 120.346 -0.893 RESID 61 (D): HA 4.674 4.674 4.510 0.164 RESID 61 (D): CA 55.898 55.898 55.473 0.425 RESID 61 (D): CB 40.449 40.449 39.518 0.931 RESID 61 (D): H 8.069 8.069 8.406 -0.337 RESID 62 (K): N 122.865 122.865 118.748 4.117 RESID 62 (K): HA 4.001 4.001 4.236 -0.235 RESID 62 (K): CA 58.144 58.144 57.030 1.114 RESID 62 (K): CB 33.871 33.871 33.440 0.431 RESID 62 (K): H 8.126 8.126 7.889 0.237 RESID 63 (I): N 123.398 123.398 118.797 4.601 RESID 63 (I): HA 4.844 4.844 4.616 0.228 RESID 63 (I): CA 59.855 59.855 60.797 -0.943 RESID 63 (I): CB 39.909 39.909 41.110 -1.201 RESID 64 (F): N 124.921 124.921 123.391 1.530 RESID 64 (F): HA 4.865 4.865 4.976 -0.111 RESID 64 (F): CA 54.269 54.269 55.849 -1.580 RESID 64 (F): CB 41.393 41.393 42.715 -1.323 RESID 64 (F): H 9.054 9.054 8.417 0.637 RESID 65 (P): HA 4.611 4.611 4.397 0.214 RESID 65 (P): CA 62.050 62.050 63.045 -0.995 RESID 65 (P): CB 32.625 32.625 32.057 0.568 RESID 66 (A): N 121.923 121.923 123.930 -2.007 RESID 66 (A): HA 3.779 3.779 3.888 -0.109 RESID 66 (A): CA 53.862 53.862 55.203 -1.341 RESID 66 (A): CB 18.144 18.144 18.703 -0.559 RESID 66 (A): H 8.271 8.271 8.046 0.225 RESID 67 (T): N 104.076 104.076 109.731 -5.655 RESID 67 (T): HA 4.232 4.232 4.213 0.019 RESID 67 (T): CA 61.824 61.824 64.089 -2.265 RESID 67 (T): CB 68.103 68.103 68.498 -0.395 RESID 68 (E): N 122.788 122.788 121.600 1.188 RESID 68 (E): HA 4.923 4.923 4.648 0.275 RESID 68 (E): CA 54.337 54.337 55.538 -1.201 RESID 68 (E): CB 28.287 28.287 28.965 -0.678 RESID 68 (E): H 7.879 7.879 8.170 -0.291 RESID 69 (K): N 121.136 121.136 120.138 0.998 RESID 69 (K): HA 3.434 3.434 4.119 -0.685 RESID 69 (K): CA 60.410 60.410 59.879 0.531 RESID 69 (K): CB 32.300 32.300 31.822 0.478 RESID 69 (K): H 7.627 7.627 7.742 -0.115 RESID 70 (Q): N 117.013 117.013 118.491 -1.478 RESID 70 (Q): HA 3.918 3.918 4.073 -0.155 RESID 70 (Q): CA 58.663 58.663 59.230 -0.568 RESID 70 (Q): CB 27.753 27.753 28.591 -0.838 RESID 71 (I): N 119.588 119.588 119.251 0.337 RESID 71 (I): HA 3.755 3.755 3.755 -0.000 RESID 71 (I): CA 63.845 63.845 64.308 -0.463 RESID 71 (I): CB 37.637 37.637 37.622 0.015 RESID 72 (F): N 122.393 122.393 121.425 0.968 RESID 72 (F): HA 2.967 2.967 3.185 -0.218 RESID 72 (F): CA 59.436 59.436 61.014 -1.578 RESID 72 (F): CB 37.406 37.406 38.885 -1.479 RESID 72 (F): H 8.043 8.043 8.514 -0.471 RESID 73 (E): N 119.350 119.350 118.543 0.807 RESID 73 (E): HA 3.235 3.235 3.719 -0.484 RESID 73 (E): CA 59.376 59.376 59.586 -0.210 RESID 73 (E): CB 28.469 28.469 29.275 -0.806 RESID 73 (E): H 8.307 8.307 7.671 0.636 RESID 74 (D): N 120.085 120.085 119.809 0.276 RESID 74 (D): HA 4.368 4.368 4.414 -0.046 RESID 74 (D): CA 56.889 56.889 57.126 -0.236 RESID 74 (D): CB 40.211 40.211 40.986 -0.775 RESID 74 (D): H 8.130 8.130 7.677 0.453 RESID 75 (H): N 120.712 120.712 119.872 0.840 RESID 75 (H): HA 3.988 3.988 4.223 -0.235 RESID 75 (H): CA 59.729 59.729 59.653 0.076 RESID 75 (H): CB 27.280 27.280 29.997 -2.716 RESID 75 (H): H 8.037 8.037 8.141 -0.104 RESID 76 (V): N 119.276 119.276 118.544 0.732 RESID 76 (V): HA 3.438 3.438 3.864 -0.426 RESID 76 (V): CA 67.043 67.043 66.722 0.321 RESID 76 (V): CB 31.648 31.648 31.096 0.552 RESID 77 (F): N 120.883 120.883 119.871 1.012 RESID 77 (F): HA 4.184 4.184 4.134 0.050 RESID 77 (F): CA 60.538 60.538 61.441 -0.903 RESID 77 (F): CB 38.616 38.616 38.821 -0.205 RESID 77 (F): H 7.950 7.950 7.916 0.034 RESID 78 (C): N 116.956 116.956 117.447 -0.491 RESID 78 (C): HA 3.930 3.930 4.091 -0.161 RESID 78 (C): CA 62.375 62.375 62.343 0.032 RESID 78 (C): CB 26.095 26.095 26.732 -0.637 RESID 78 (C): H 8.017 8.017 7.791 0.226 RESID 79 (H): N 117.041 117.041 118.271 -1.230 RESID 79 (H): HA 4.387 4.387 4.353 0.034 RESID 79 (H): CA 57.910 57.910 58.695 -0.785 RESID 79 (H): CB 28.475 28.475 29.246 -0.771 RESID 79 (H): H 7.229 7.229 7.557 -0.328 RESID 80 (S): N 114.684 114.684 113.903 0.781 RESID 80 (S): HA 4.343 4.343 4.283 0.060 RESID 80 (S): CA 58.448 58.448 59.643 -1.195 RESID 80 (S): CB 63.471 63.471 63.371 0.100 RESID 80 (S): H 7.902 7.902 7.668 0.234 N HA C CA CB H RESID 51 (Q): -1.494 -0.182 ----- -0.852 -1.657 ----- RESID 52 (P): ----- -0.041 ----- -0.588 0.924 ----- RESID 53 (L): -0.838 -0.119 ----- -0.414 0.069 ----- RESID 54 (C): 2.619 -0.213 ----- -0.895 -0.036 0.556 RESID 55 (F): -0.792 0.150 ----- -1.521 -1.878 -0.121 RESID 56 (N): -3.013 0.066 ----- -1.862 0.959 ----- RESID 57 (C): 2.601 -0.169 ----- 0.906 1.651 0.517 RESID 58 (P): ----- -0.029 ----- -0.002 0.644 ----- RESID 59 (I): 3.403 -0.198 ----- -0.388 -0.306 ----- RESID 60 (C): 3.892 0.311 ----- -0.398 2.106 0.520 RESID 61 (D): -0.893 0.164 ----- 0.425 0.931 -0.337 RESID 62 (K): 4.117 -0.235 ----- 1.114 0.431 0.237 RESID 63 (I): 4.601 0.228 ----- -0.943 -1.201 ----- RESID 64 (F): 1.530 -0.111 ----- -1.580 -1.323 0.637 RESID 65 (P): ----- 0.214 ----- -0.995 0.568 ----- RESID 66 (A): -2.007 -0.109 ----- -1.341 -0.559 0.225 RESID 67 (T): -5.655 0.019 ----- -2.265 -0.395 ----- RESID 68 (E): 1.188 0.275 ----- -1.201 -0.678 -0.291 RESID 69 (K): 0.998 -0.685 ----- 0.531 0.478 -0.115 RESID 70 (Q): -1.478 -0.155 ----- -0.568 -0.838 ----- RESID 71 (I): 0.337 -0.000 ----- -0.463 0.015 ----- RESID 72 (F): 0.968 -0.218 ----- -1.578 -1.479 -0.471 RESID 73 (E): 0.807 -0.484 ----- -0.210 -0.806 0.636 RESID 74 (D): 0.276 -0.046 ----- -0.236 -0.775 0.453 RESID 75 (H): 0.840 -0.235 ----- 0.076 -2.716 -0.104 RESID 76 (V): 0.732 -0.426 ----- 0.321 0.552 ----- RESID 77 (F): 1.012 0.050 ----- -0.903 -0.205 0.034 RESID 78 (C): -0.491 -0.161 ----- 0.032 -0.637 0.226 RESID 79 (H): -1.230 0.034 ----- -0.785 -0.771 -0.328 RESID 80 (S): 0.781 0.060 ----- -1.195 0.100 0.234 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 28 Average Difference: -0.357 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 31 Average Difference: 0.081 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 31 Average Difference: 0.597 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 31 Average Difference: 0.212 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 19 Average Difference: -0.101 +/- 0.393 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 121.170 -1.119 RESID 50 (M): HA 4.354 4.354 4.634 -0.280 RESID 50 (M): CA 55.149 55.149 57.021 -1.872 RESID 50 (M): CB 32.514 32.514 33.492 -0.978 RESID 50 (M): H 7.944 7.944 8.625 -0.681 RESID 51 (Q): N 122.311 122.311 117.550 4.761 RESID 51 (Q): HA 4.514 4.514 4.579 -0.065 RESID 51 (Q): CA 53.303 53.303 53.980 -0.677 RESID 51 (Q): CB 28.782 28.782 28.868 -0.086 RESID 52 (P): HA 4.307 4.307 4.308 -0.001 RESID 52 (P): CA 62.481 62.481 63.375 -0.894 RESID 52 (P): CB 31.850 31.850 31.932 -0.082 RESID 53 (L): N 121.833 121.833 118.287 3.546 RESID 53 (L): HA 4.151 4.151 3.944 0.207 RESID 53 (L): CA 54.932 54.932 55.165 -0.233 RESID 53 (L): CB 41.974 41.974 40.754 1.220 RESID 54 (C): N 115.819 115.819 111.620 4.199 RESID 54 (C): HA 4.395 4.395 4.523 -0.128 RESID 54 (C): CA 56.182 56.182 56.592 -0.409 RESID 54 (C): CB 29.869 29.869 29.946 -0.077 RESID 54 (C): H 7.719 7.719 7.288 0.431 RESID 55 (F): N 119.044 119.044 122.026 -2.982 RESID 55 (F): HA 4.498 4.498 4.457 0.041 RESID 55 (F): CA 55.690 55.690 57.078 -1.388 RESID 55 (F): CB 39.981 39.981 41.786 -1.805 RESID 55 (F): H 8.790 8.790 9.190 -0.400 RESID 56 (N): N 119.254 119.254 117.546 1.708 RESID 56 (N): HA 5.335 5.335 4.944 0.391 RESID 56 (N): CA 51.247 51.247 51.473 -0.226 RESID 56 (N): CB 40.303 40.303 39.441 0.862 RESID 57 (C): N 127.439 127.439 122.692 4.747 RESID 57 (C): HA 4.905 4.905 5.147 -0.242 RESID 57 (C): CA 57.416 57.416 56.438 0.978 RESID 57 (C): CB 29.787 29.787 28.506 1.281 RESID 57 (C): H 9.404 9.404 8.670 0.734 RESID 58 (P): HA 4.574 4.574 4.472 0.102 RESID 58 (P): CA 63.796 63.796 64.531 -0.735 RESID 58 (P): CB 31.912 31.912 31.975 -0.063 RESID 59 (I): N 122.515 122.515 120.186 2.329 RESID 59 (I): HA 3.919 3.919 3.838 0.081 RESID 59 (I): CA 62.084 62.084 63.542 -1.458 RESID 59 (I): CB 38.549 38.549 37.777 0.772 RESID 60 (C): N 119.620 119.620 114.190 5.430 RESID 60 (C): HA 5.123 5.123 4.789 0.334 RESID 60 (C): CA 57.924 57.924 58.474 -0.550 RESID 60 (C): CB 31.856 31.856 29.510 2.346 RESID 60 (C): H 8.450 8.450 7.826 0.624 RESID 61 (D): N 119.453 119.453 118.926 0.527 RESID 61 (D): HA 4.674 4.674 4.413 0.261 RESID 61 (D): CA 55.898 55.898 55.268 0.630 RESID 61 (D): CB 40.449 40.449 38.135 2.314 RESID 61 (D): H 8.069 8.069 8.403 -0.334 RESID 62 (K): N 122.865 122.865 118.938 3.927 RESID 62 (K): HA 4.001 4.001 4.455 -0.454 RESID 62 (K): CA 58.144 58.144 55.653 2.491 RESID 62 (K): CB 33.871 33.871 34.162 -0.291 RESID 62 (K): H 8.126 8.126 7.634 0.492 RESID 63 (I): N 123.398 123.398 119.810 3.588 RESID 63 (I): HA 4.844 4.844 4.392 0.452 RESID 63 (I): CA 59.855 59.855 60.164 -0.309 RESID 63 (I): CB 39.909 39.909 40.987 -1.078 RESID 64 (F): N 124.921 124.921 122.061 2.860 RESID 64 (F): HA 4.865 4.865 5.095 -0.230 RESID 64 (F): CA 54.269 54.269 54.769 -0.500 RESID 64 (F): CB 41.393 41.393 39.804 1.589 RESID 64 (F): H 9.054 9.054 9.040 0.014 RESID 65 (P): HA 4.611 4.611 4.368 0.243 RESID 65 (P): CA 62.050 62.050 63.157 -1.107 RESID 65 (P): CB 32.625 32.625 32.005 0.620 RESID 66 (A): N 121.923 121.923 123.487 -1.564 RESID 66 (A): HA 3.779 3.779 3.842 -0.063 RESID 66 (A): CA 53.862 53.862 54.928 -1.066 RESID 66 (A): CB 18.144 18.144 18.726 -0.582 RESID 66 (A): H 8.271 8.271 8.012 0.259 RESID 67 (T): N 104.076 104.076 109.622 -5.546 RESID 67 (T): HA 4.232 4.232 4.204 0.028 RESID 67 (T): CA 61.824 61.824 63.706 -1.881 RESID 67 (T): CB 68.103 68.103 68.356 -0.253 RESID 68 (E): N 122.788 122.788 121.732 1.056 RESID 68 (E): HA 4.923 4.923 4.597 0.326 RESID 68 (E): CA 54.337 54.337 54.825 -0.488 RESID 68 (E): CB 28.287 28.287 28.576 -0.289 RESID 68 (E): H 7.879 7.879 8.076 -0.197 RESID 69 (K): N 121.136 121.136 119.779 1.357 RESID 69 (K): HA 3.434 3.434 4.100 -0.666 RESID 69 (K): CA 60.410 60.410 59.672 0.738 RESID 69 (K): CB 32.300 32.300 31.896 0.404 RESID 69 (K): H 7.627 7.627 7.834 -0.207 RESID 70 (Q): N 117.013 117.013 118.225 -1.212 RESID 70 (Q): HA 3.918 3.918 4.067 -0.149 RESID 70 (Q): CA 58.663 58.663 58.659 0.004 RESID 70 (Q): CB 27.753 27.753 28.606 -0.853 RESID 71 (I): N 119.588 119.588 120.189 -0.601 RESID 71 (I): HA 3.755 3.755 3.738 0.017 RESID 71 (I): CA 63.845 63.845 63.984 -0.139 RESID 71 (I): CB 37.637 37.637 37.666 -0.029 RESID 72 (F): N 122.393 122.393 121.176 1.217 RESID 72 (F): HA 2.967 2.967 3.772 -0.805 RESID 72 (F): CA 59.436 59.436 59.991 -0.555 RESID 72 (F): CB 37.406 37.406 38.721 -1.315 RESID 72 (F): H 8.043 8.043 8.566 -0.523 RESID 73 (E): N 119.350 119.350 118.924 0.426 RESID 73 (E): HA 3.235 3.235 3.678 -0.443 RESID 73 (E): CA 59.376 59.376 59.461 -0.085 RESID 73 (E): CB 28.469 28.469 29.116 -0.647 RESID 73 (E): H 8.307 8.307 7.669 0.638 RESID 74 (D): N 120.085 120.085 119.597 0.488 RESID 74 (D): HA 4.368 4.368 4.407 -0.039 RESID 74 (D): CA 56.889 56.889 56.869 0.020 RESID 74 (D): CB 40.211 40.211 41.126 -0.915 RESID 74 (D): H 8.130 8.130 7.723 0.407 RESID 75 (H): N 120.712 120.712 119.993 0.719 RESID 75 (H): HA 3.988 3.988 4.302 -0.314 RESID 75 (H): CA 59.729 59.729 59.477 0.252 RESID 75 (H): CB 27.280 27.280 30.210 -2.930 RESID 75 (H): H 8.037 8.037 8.260 -0.223 RESID 76 (V): N 119.276 119.276 118.885 0.391 RESID 76 (V): HA 3.438 3.438 3.952 -0.514 RESID 76 (V): CA 67.043 67.043 66.376 0.667 RESID 76 (V): CB 31.648 31.648 31.404 0.244 RESID 77 (F): N 120.883 120.883 120.553 0.330 RESID 77 (F): HA 4.184 4.184 4.124 0.060 RESID 77 (F): CA 60.538 60.538 61.607 -1.069 RESID 77 (F): CB 38.616 38.616 38.783 -0.167 RESID 77 (F): H 7.950 7.950 7.882 0.068 RESID 78 (C): N 116.956 116.956 117.062 -0.106 RESID 78 (C): HA 3.930 3.930 3.933 -0.003 RESID 78 (C): CA 62.375 62.375 64.083 -1.708 RESID 78 (C): CB 26.095 26.095 26.989 -0.894 RESID 78 (C): H 8.017 8.017 7.762 0.255 RESID 79 (H): N 117.041 117.041 118.479 -1.438 RESID 79 (H): HA 4.387 4.387 4.367 0.020 RESID 79 (H): CA 57.910 57.910 58.818 -0.908 RESID 79 (H): CB 28.475 28.475 29.223 -0.748 RESID 79 (H): H 7.229 7.229 7.656 -0.427 RESID 80 (S): N 114.684 114.684 114.034 0.650 RESID 80 (S): HA 4.343 4.343 4.295 0.048 RESID 80 (S): CA 58.448 58.448 59.729 -1.281 RESID 80 (S): CB 63.471 63.471 63.502 -0.031 RESID 80 (S): H 7.902 7.902 7.680 0.222 N HA C CA CB H RESID 51 (Q): 4.761 -0.065 ----- -0.677 -0.086 ----- RESID 52 (P): ----- -0.001 ----- -0.894 -0.082 ----- RESID 53 (L): 3.546 0.207 ----- -0.233 1.220 ----- RESID 54 (C): 4.199 -0.128 ----- -0.409 -0.077 0.431 RESID 55 (F): -2.982 0.041 ----- -1.388 -1.805 -0.400 RESID 56 (N): 1.708 0.391 ----- -0.226 0.862 ----- RESID 57 (C): 4.747 -0.242 ----- 0.978 1.281 0.734 RESID 58 (P): ----- 0.102 ----- -0.735 -0.063 ----- RESID 59 (I): 2.329 0.081 ----- -1.458 0.772 ----- RESID 60 (C): 5.430 0.334 ----- -0.550 2.346 0.624 RESID 61 (D): 0.527 0.261 ----- 0.630 2.314 -0.334 RESID 62 (K): 3.927 -0.454 ----- 2.491 -0.291 0.492 RESID 63 (I): 3.588 0.452 ----- -0.309 -1.078 ----- RESID 64 (F): 2.860 -0.230 ----- -0.500 1.589 0.014 RESID 65 (P): ----- 0.243 ----- -1.107 0.620 ----- RESID 66 (A): -1.564 -0.063 ----- -1.066 -0.582 0.259 RESID 67 (T): -5.546 0.028 ----- -1.881 -0.253 ----- RESID 68 (E): 1.056 0.326 ----- -0.488 -0.289 -0.197 RESID 69 (K): 1.357 -0.666 ----- 0.738 0.404 -0.207 RESID 70 (Q): -1.212 -0.149 ----- 0.004 -0.853 ----- RESID 71 (I): -0.601 0.017 ----- -0.139 -0.029 ----- RESID 72 (F): 1.217 -0.805 ----- -0.555 -1.315 -0.523 RESID 73 (E): 0.426 -0.443 ----- -0.085 -0.647 0.638 RESID 74 (D): 0.488 -0.039 ----- 0.020 -0.915 0.407 RESID 75 (H): 0.719 -0.314 ----- 0.252 -2.930 -0.223 RESID 76 (V): 0.391 -0.514 ----- 0.667 0.244 ----- RESID 77 (F): 0.330 0.060 ----- -1.069 -0.167 0.068 RESID 78 (C): -0.106 -0.003 ----- -1.708 -0.894 0.255 RESID 79 (H): -1.438 0.020 ----- -0.908 -0.748 -0.427 RESID 80 (S): 0.650 0.048 ----- -1.281 -0.031 0.222 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 28 Average Difference: -1.060 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 31 Average Difference: 0.058 +/- 0.304 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: 1.014 ppm Count: 31 Average Difference: 0.444 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 31 Average Difference: 0.079 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 19 Average Difference: -0.061 +/- 0.432 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 122.582 -2.531 RESID 50 (M): HA 4.354 4.354 4.639 -0.285 RESID 50 (M): CA 55.149 55.149 55.185 -0.036 RESID 50 (M): CB 32.514 32.514 32.529 -0.015 RESID 50 (M): H 7.944 7.944 8.222 -0.278 RESID 51 (Q): N 122.311 122.311 120.348 1.963 RESID 51 (Q): HA 4.514 4.514 4.606 -0.092 RESID 51 (Q): CA 53.303 53.303 54.623 -1.320 RESID 51 (Q): CB 28.782 28.782 29.960 -1.178 RESID 52 (P): HA 4.307 4.307 4.361 -0.054 RESID 52 (P): CA 62.481 62.481 63.518 -1.037 RESID 52 (P): CB 31.850 31.850 32.068 -0.218 RESID 53 (L): N 121.833 121.833 115.499 6.334 RESID 53 (L): HA 4.151 4.151 3.987 0.164 RESID 53 (L): CA 54.932 54.932 55.177 -0.245 RESID 53 (L): CB 41.974 41.974 40.912 1.062 RESID 54 (C): N 115.819 115.819 114.860 0.959 RESID 54 (C): HA 4.395 4.395 4.851 -0.456 RESID 54 (C): CA 56.182 56.182 56.814 -0.632 RESID 54 (C): CB 29.869 29.869 31.527 -1.658 RESID 54 (C): H 7.719 7.719 7.391 0.328 RESID 55 (F): N 119.044 119.044 118.196 0.848 RESID 55 (F): HA 4.498 4.498 4.576 -0.078 RESID 55 (F): CA 55.690 55.690 56.588 -0.898 RESID 55 (F): CB 39.981 39.981 42.219 -2.238 RESID 55 (F): H 8.790 8.790 9.121 -0.331 RESID 56 (N): N 119.254 119.254 118.123 1.131 RESID 56 (N): HA 5.335 5.335 5.411 -0.076 RESID 56 (N): CA 51.247 51.247 52.710 -1.463 RESID 56 (N): CB 40.303 40.303 40.725 -0.422 RESID 57 (C): N 127.439 127.439 125.092 2.347 RESID 57 (C): HA 4.905 4.905 5.212 -0.307 RESID 57 (C): CA 57.416 57.416 56.962 0.454 RESID 57 (C): CB 29.787 29.787 27.747 2.040 RESID 57 (C): H 9.404 9.404 9.177 0.227 RESID 58 (P): HA 4.574 4.574 4.435 0.139 RESID 58 (P): CA 63.796 63.796 65.148 -1.352 RESID 58 (P): CB 31.912 31.912 31.713 0.199 RESID 59 (I): N 122.515 122.515 118.872 3.643 RESID 59 (I): HA 3.919 3.919 3.870 0.049 RESID 59 (I): CA 62.084 62.084 63.348 -1.264 RESID 59 (I): CB 38.549 38.549 37.918 0.631 RESID 60 (C): N 119.620 119.620 114.015 5.605 RESID 60 (C): HA 5.123 5.123 4.784 0.339 RESID 60 (C): CA 57.924 57.924 58.382 -0.458 RESID 60 (C): CB 31.856 31.856 30.264 1.592 RESID 60 (C): H 8.450 8.450 7.927 0.523 RESID 61 (D): N 119.453 119.453 120.333 -0.880 RESID 61 (D): HA 4.674 4.674 4.491 0.183 RESID 61 (D): CA 55.898 55.898 55.536 0.362 RESID 61 (D): CB 40.449 40.449 39.562 0.887 RESID 61 (D): H 8.069 8.069 8.756 -0.687 RESID 62 (K): N 122.865 122.865 119.199 3.666 RESID 62 (K): HA 4.001 4.001 4.152 -0.151 RESID 62 (K): CA 58.144 58.144 57.149 0.995 RESID 62 (K): CB 33.871 33.871 33.216 0.655 RESID 62 (K): H 8.126 8.126 7.765 0.361 RESID 63 (I): N 123.398 123.398 120.923 2.475 RESID 63 (I): HA 4.844 4.844 4.744 0.100 RESID 63 (I): CA 59.855 59.855 60.433 -0.578 RESID 63 (I): CB 39.909 39.909 40.934 -1.025 RESID 64 (F): N 124.921 124.921 122.938 1.983 RESID 64 (F): HA 4.865 4.865 4.991 -0.126 RESID 64 (F): CA 54.269 54.269 55.434 -1.165 RESID 64 (F): CB 41.393 41.393 42.466 -1.073 RESID 64 (F): H 9.054 9.054 8.441 0.613 RESID 65 (P): HA 4.611 4.611 4.394 0.217 RESID 65 (P): CA 62.050 62.050 62.699 -0.649 RESID 65 (P): CB 32.625 32.625 32.247 0.378 RESID 66 (A): N 121.923 121.923 125.048 -3.125 RESID 66 (A): HA 3.779 3.779 4.382 -0.603 RESID 66 (A): CA 53.862 53.862 55.316 -1.454 RESID 66 (A): CB 18.144 18.144 18.747 -0.603 RESID 66 (A): H 8.271 8.271 8.783 -0.512 RESID 67 (T): N 104.076 104.076 109.877 -5.801 RESID 67 (T): HA 4.232 4.232 4.215 0.017 RESID 67 (T): CA 61.824 61.824 64.317 -2.493 RESID 67 (T): CB 68.103 68.103 68.382 -0.279 RESID 68 (E): N 122.788 122.788 121.252 1.536 RESID 68 (E): HA 4.923 4.923 4.581 0.342 RESID 68 (E): CA 54.337 54.337 55.561 -1.224 RESID 68 (E): CB 28.287 28.287 29.153 -0.866 RESID 68 (E): H 7.879 7.879 8.177 -0.298 RESID 69 (K): N 121.136 121.136 120.879 0.257 RESID 69 (K): HA 3.434 3.434 3.482 -0.048 RESID 69 (K): CA 60.410 60.410 59.723 0.687 RESID 69 (K): CB 32.300 32.300 32.228 0.071 RESID 69 (K): H 7.627 7.627 7.657 -0.030 RESID 70 (Q): N 117.013 117.013 118.606 -1.593 RESID 70 (Q): HA 3.918 3.918 3.955 -0.037 RESID 70 (Q): CA 58.663 58.663 59.197 -0.534 RESID 70 (Q): CB 27.753 27.753 28.297 -0.544 RESID 71 (I): N 119.588 119.588 118.984 0.604 RESID 71 (I): HA 3.755 3.755 3.641 0.114 RESID 71 (I): CA 63.845 63.845 64.330 -0.485 RESID 71 (I): CB 37.637 37.637 37.336 0.301 RESID 72 (F): N 122.393 122.393 121.196 1.197 RESID 72 (F): HA 2.967 2.967 3.276 -0.309 RESID 72 (F): CA 59.436 59.436 60.529 -1.093 RESID 72 (F): CB 37.406 37.406 38.580 -1.173 RESID 72 (F): H 8.043 8.043 7.846 0.197 RESID 73 (E): N 119.350 119.350 118.242 1.108 RESID 73 (E): HA 3.235 3.235 3.768 -0.533 RESID 73 (E): CA 59.376 59.376 59.699 -0.323 RESID 73 (E): CB 28.469 28.469 29.140 -0.671 RESID 73 (E): H 8.307 8.307 7.613 0.694 RESID 74 (D): N 120.085 120.085 119.933 0.152 RESID 74 (D): HA 4.368 4.368 4.362 0.006 RESID 74 (D): CA 56.889 56.889 57.307 -0.418 RESID 74 (D): CB 40.211 40.211 40.959 -0.748 RESID 74 (D): H 8.130 8.130 7.683 0.447 RESID 75 (H): N 120.712 120.712 120.182 0.530 RESID 75 (H): HA 3.988 3.988 4.209 -0.221 RESID 75 (H): CA 59.729 59.729 59.285 0.444 RESID 75 (H): CB 27.280 27.280 30.049 -2.769 RESID 75 (H): H 8.037 8.037 8.158 -0.121 RESID 76 (V): N 119.276 119.276 118.649 0.627 RESID 76 (V): HA 3.438 3.438 3.899 -0.461 RESID 76 (V): CA 67.043 67.043 66.835 0.208 RESID 76 (V): CB 31.648 31.648 31.196 0.452 RESID 77 (F): N 120.883 120.883 119.079 1.804 RESID 77 (F): HA 4.184 4.184 4.292 -0.108 RESID 77 (F): CA 60.538 60.538 61.710 -1.172 RESID 77 (F): CB 38.616 38.616 38.584 0.033 RESID 77 (F): H 7.950 7.950 7.956 -0.006 RESID 78 (C): N 116.956 116.956 117.077 -0.121 RESID 78 (C): HA 3.930 3.930 3.972 -0.042 RESID 78 (C): CA 62.375 62.375 62.919 -0.544 RESID 78 (C): CB 26.095 26.095 27.399 -1.304 RESID 78 (C): H 8.017 8.017 7.735 0.282 RESID 79 (H): N 117.041 117.041 118.448 -1.407 RESID 79 (H): HA 4.387 4.387 4.361 0.026 RESID 79 (H): CA 57.910 57.910 58.620 -0.710 RESID 79 (H): CB 28.475 28.475 29.262 -0.786 RESID 79 (H): H 7.229 7.229 7.676 -0.447 RESID 80 (S): N 114.684 114.684 113.919 0.765 RESID 80 (S): HA 4.343 4.343 4.249 0.094 RESID 80 (S): CA 58.448 58.448 59.577 -1.129 RESID 80 (S): CB 63.471 63.471 63.510 -0.039 RESID 80 (S): H 7.902 7.902 7.748 0.154 N HA C CA CB H RESID 51 (Q): 1.963 -0.092 ----- -1.320 -1.178 ----- RESID 52 (P): ----- -0.054 ----- -1.037 -0.218 ----- RESID 53 (L): 6.334 0.164 ----- -0.245 1.062 ----- RESID 54 (C): 0.959 -0.456 ----- -0.632 -1.658 0.328 RESID 55 (F): 0.848 -0.078 ----- -0.898 -2.238 -0.331 RESID 56 (N): 1.131 -0.076 ----- -1.463 -0.422 ----- RESID 57 (C): 2.347 -0.307 ----- 0.454 2.040 0.227 RESID 58 (P): ----- 0.139 ----- -1.352 0.199 ----- RESID 59 (I): 3.643 0.049 ----- -1.264 0.631 ----- RESID 60 (C): 5.605 0.339 ----- -0.458 1.592 0.523 RESID 61 (D): -0.880 0.183 ----- 0.362 0.887 -0.687 RESID 62 (K): 3.666 -0.151 ----- 0.995 0.655 0.361 RESID 63 (I): 2.475 0.100 ----- -0.578 -1.025 ----- RESID 64 (F): 1.983 -0.126 ----- -1.165 -1.073 0.613 RESID 65 (P): ----- 0.217 ----- -0.649 0.378 ----- RESID 66 (A): -3.125 -0.603 ----- -1.454 -0.603 -0.512 RESID 67 (T): -5.801 0.017 ----- -2.493 -0.279 ----- RESID 68 (E): 1.536 0.342 ----- -1.224 -0.866 -0.298 RESID 69 (K): 0.257 -0.048 ----- 0.687 0.071 -0.030 RESID 70 (Q): -1.593 -0.037 ----- -0.534 -0.544 ----- RESID 71 (I): 0.604 0.114 ----- -0.485 0.301 ----- RESID 72 (F): 1.197 -0.309 ----- -1.093 -1.173 0.197 RESID 73 (E): 1.108 -0.533 ----- -0.323 -0.671 0.694 RESID 74 (D): 0.152 0.006 ----- -0.418 -0.748 0.447 RESID 75 (H): 0.530 -0.221 ----- 0.444 -2.769 -0.121 RESID 76 (V): 0.627 -0.461 ----- 0.208 0.452 ----- RESID 77 (F): 1.804 -0.108 ----- -1.172 0.033 -0.006 RESID 78 (C): -0.121 -0.042 ----- -0.544 -1.304 0.282 RESID 79 (H): -1.407 0.026 ----- -0.710 -0.786 -0.447 RESID 80 (S): 0.765 0.094 ----- -1.129 -0.039 0.154 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 28 Average Difference: -0.860 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 31 Average Difference: 0.071 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 31 Average Difference: 0.630 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 31 Average Difference: 0.300 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 19 Average Difference: -0.059 +/- 0.403 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.764 -0.713 RESID 50 (M): HA 4.354 4.354 4.719 -0.365 RESID 50 (M): CA 55.149 55.149 55.658 -0.509 RESID 50 (M): CB 32.514 32.514 33.621 -1.107 RESID 50 (M): H 7.944 7.944 8.316 -0.372 RESID 51 (Q): N 122.311 122.311 121.501 0.810 RESID 51 (Q): HA 4.514 4.514 4.623 -0.109 RESID 51 (Q): CA 53.303 53.303 54.277 -0.974 RESID 51 (Q): CB 28.782 28.782 29.695 -0.913 RESID 52 (P): HA 4.307 4.307 4.108 0.199 RESID 52 (P): CA 62.481 62.481 62.239 0.242 RESID 52 (P): CB 31.850 31.850 32.450 -0.600 RESID 53 (L): N 121.833 121.833 115.366 6.467 RESID 53 (L): HA 4.151 4.151 3.952 0.199 RESID 53 (L): CA 54.932 54.932 56.041 -1.109 RESID 53 (L): CB 41.974 41.974 41.156 0.818 RESID 54 (C): N 115.819 115.819 111.908 3.911 RESID 54 (C): HA 4.395 4.395 4.642 -0.247 RESID 54 (C): CA 56.182 56.182 57.660 -1.478 RESID 54 (C): CB 29.869 29.869 28.633 1.236 RESID 54 (C): H 7.719 7.719 7.098 0.621 RESID 55 (F): N 119.044 119.044 117.386 1.658 RESID 55 (F): HA 4.498 4.498 4.287 0.211 RESID 55 (F): CA 55.690 55.690 57.438 -1.748 RESID 55 (F): CB 39.981 39.981 42.477 -2.496 RESID 55 (F): H 8.790 8.790 8.825 -0.035 RESID 56 (N): N 119.254 119.254 121.624 -2.370 RESID 56 (N): HA 5.335 5.335 5.139 0.196 RESID 56 (N): CA 51.247 51.247 51.860 -0.613 RESID 56 (N): CB 40.303 40.303 39.252 1.051 RESID 57 (C): N 127.439 127.439 124.800 2.639 RESID 57 (C): HA 4.905 4.905 5.127 -0.222 RESID 57 (C): CA 57.416 57.416 56.667 0.749 RESID 57 (C): CB 29.787 29.787 27.882 1.905 RESID 57 (C): H 9.404 9.404 8.617 0.787 RESID 58 (P): HA 4.574 4.574 4.458 0.116 RESID 58 (P): CA 63.796 63.796 65.008 -1.212 RESID 58 (P): CB 31.912 31.912 31.683 0.229 RESID 59 (I): N 122.515 122.515 119.770 2.745 RESID 59 (I): HA 3.919 3.919 3.831 0.088 RESID 59 (I): CA 62.084 62.084 63.428 -1.344 RESID 59 (I): CB 38.549 38.549 37.866 0.683 RESID 60 (C): N 119.620 119.620 114.165 5.455 RESID 60 (C): HA 5.123 5.123 4.755 0.368 RESID 60 (C): CA 57.924 57.924 58.130 -0.206 RESID 60 (C): CB 31.856 31.856 29.653 2.203 RESID 60 (C): H 8.450 8.450 7.952 0.498 RESID 61 (D): N 119.453 119.453 120.961 -1.508 RESID 61 (D): HA 4.674 4.674 4.437 0.237 RESID 61 (D): CA 55.898 55.898 55.601 0.297 RESID 61 (D): CB 40.449 40.449 39.231 1.218 RESID 61 (D): H 8.069 8.069 8.573 -0.504 RESID 62 (K): N 122.865 122.865 118.549 4.316 RESID 62 (K): HA 4.001 4.001 4.604 -0.603 RESID 62 (K): CA 58.144 58.144 55.682 2.462 RESID 62 (K): CB 33.871 33.871 34.401 -0.530 RESID 62 (K): H 8.126 8.126 7.792 0.334 RESID 63 (I): N 123.398 123.398 118.380 5.018 RESID 63 (I): HA 4.844 4.844 4.521 0.323 RESID 63 (I): CA 59.855 59.855 60.246 -0.391 RESID 63 (I): CB 39.909 39.909 40.956 -1.047 RESID 64 (F): N 124.921 124.921 121.445 3.476 RESID 64 (F): HA 4.865 4.865 4.960 -0.095 RESID 64 (F): CA 54.269 54.269 56.071 -1.802 RESID 64 (F): CB 41.393 41.393 42.894 -1.501 RESID 64 (F): H 9.054 9.054 8.388 0.666 RESID 65 (P): HA 4.611 4.611 4.571 0.040 RESID 65 (P): CA 62.050 62.050 62.544 -0.494 RESID 65 (P): CB 32.625 32.625 32.419 0.206 RESID 66 (A): N 121.923 121.923 124.224 -2.301 RESID 66 (A): HA 3.779 3.779 3.881 -0.102 RESID 66 (A): CA 53.862 53.862 55.208 -1.345 RESID 66 (A): CB 18.144 18.144 18.515 -0.371 RESID 66 (A): H 8.271 8.271 8.214 0.057 RESID 67 (T): N 104.076 104.076 108.313 -4.237 RESID 67 (T): HA 4.232 4.232 4.255 -0.023 RESID 67 (T): CA 61.824 61.824 62.295 -0.471 RESID 67 (T): CB 68.103 68.103 67.823 0.280 RESID 68 (E): N 122.788 122.788 121.769 1.019 RESID 68 (E): HA 4.923 4.923 4.716 0.207 RESID 68 (E): CA 54.337 54.337 55.044 -0.707 RESID 68 (E): CB 28.287 28.287 29.244 -0.957 RESID 68 (E): H 7.879 7.879 8.430 -0.551 RESID 69 (K): N 121.136 121.136 120.957 0.179 RESID 69 (K): HA 3.434 3.434 4.196 -0.762 RESID 69 (K): CA 60.410 60.410 59.456 0.954 RESID 69 (K): CB 32.300 32.300 32.270 0.030 RESID 69 (K): H 7.627 7.627 8.088 -0.461 RESID 70 (Q): N 117.013 117.013 117.476 -0.463 RESID 70 (Q): HA 3.918 3.918 4.163 -0.245 RESID 70 (Q): CA 58.663 58.663 58.643 0.020 RESID 70 (Q): CB 27.753 27.753 27.633 0.120 RESID 71 (I): N 119.588 119.588 120.548 -0.960 RESID 71 (I): HA 3.755 3.755 3.899 -0.144 RESID 71 (I): CA 63.845 63.845 63.853 -0.008 RESID 71 (I): CB 37.637 37.637 37.793 -0.156 RESID 72 (F): N 122.393 122.393 121.358 1.035 RESID 72 (F): HA 2.967 2.967 3.287 -0.320 RESID 72 (F): CA 59.436 59.436 60.384 -0.948 RESID 72 (F): CB 37.406 37.406 38.948 -1.542 RESID 72 (F): H 8.043 8.043 8.766 -0.723 RESID 73 (E): N 119.350 119.350 118.523 0.827 RESID 73 (E): HA 3.235 3.235 3.765 -0.530 RESID 73 (E): CA 59.376 59.376 59.714 -0.338 RESID 73 (E): CB 28.469 28.469 29.279 -0.810 RESID 73 (E): H 8.307 8.307 7.736 0.571 RESID 74 (D): N 120.085 120.085 119.823 0.262 RESID 74 (D): HA 4.368 4.368 4.399 -0.031 RESID 74 (D): CA 56.889 56.889 56.706 0.182 RESID 74 (D): CB 40.211 40.211 40.991 -0.780 RESID 74 (D): H 8.130 8.130 7.679 0.451 RESID 75 (H): N 120.712 120.712 119.437 1.275 RESID 75 (H): HA 3.988 3.988 4.231 -0.243 RESID 75 (H): CA 59.729 59.729 59.770 -0.041 RESID 75 (H): CB 27.280 27.280 30.033 -2.753 RESID 75 (H): H 8.037 8.037 8.084 -0.047 RESID 76 (V): N 119.276 119.276 119.055 0.221 RESID 76 (V): HA 3.438 3.438 3.827 -0.389 RESID 76 (V): CA 67.043 67.043 66.628 0.415 RESID 76 (V): CB 31.648 31.648 31.468 0.180 RESID 77 (F): N 120.883 120.883 118.650 2.233 RESID 77 (F): HA 4.184 4.184 4.059 0.125 RESID 77 (F): CA 60.538 60.538 61.593 -1.056 RESID 77 (F): CB 38.616 38.616 38.962 -0.346 RESID 77 (F): H 7.950 7.950 7.775 0.175 RESID 78 (C): N 116.956 116.956 117.650 -0.694 RESID 78 (C): HA 3.930 3.930 4.028 -0.098 RESID 78 (C): CA 62.375 62.375 62.465 -0.090 RESID 78 (C): CB 26.095 26.095 26.755 -0.660 RESID 78 (C): H 8.017 8.017 7.773 0.244 RESID 79 (H): N 117.041 117.041 118.283 -1.242 RESID 79 (H): HA 4.387 4.387 4.356 0.031 RESID 79 (H): CA 57.910 57.910 58.881 -0.971 RESID 79 (H): CB 28.475 28.475 29.183 -0.708 RESID 79 (H): H 7.229 7.229 7.556 -0.327 RESID 80 (S): N 114.684 114.684 113.937 0.747 RESID 80 (S): HA 4.343 4.343 4.253 0.090 RESID 80 (S): CA 58.448 58.448 59.368 -0.920 RESID 80 (S): CB 63.471 63.471 63.431 0.041 RESID 80 (S): H 7.902 7.902 7.644 0.258 N HA C CA CB H RESID 51 (Q): 0.810 -0.109 ----- -0.974 -0.913 ----- RESID 52 (P): ----- 0.199 ----- 0.242 -0.600 ----- RESID 53 (L): 6.467 0.199 ----- -1.109 0.818 ----- RESID 54 (C): 3.911 -0.247 ----- -1.478 1.236 0.621 RESID 55 (F): 1.658 0.211 ----- -1.748 -2.496 -0.035 RESID 56 (N): -2.370 0.196 ----- -0.613 1.051 ----- RESID 57 (C): 2.639 -0.222 ----- 0.749 1.905 0.787 RESID 58 (P): ----- 0.116 ----- -1.212 0.229 ----- RESID 59 (I): 2.745 0.088 ----- -1.344 0.683 ----- RESID 60 (C): 5.455 0.368 ----- -0.206 2.203 0.498 RESID 61 (D): -1.508 0.237 ----- 0.297 1.218 -0.504 RESID 62 (K): 4.316 -0.603 ----- 2.462 -0.530 0.334 RESID 63 (I): 5.018 0.323 ----- -0.391 -1.047 ----- RESID 64 (F): 3.476 -0.095 ----- -1.802 -1.501 0.666 RESID 65 (P): ----- 0.040 ----- -0.494 0.206 ----- RESID 66 (A): -2.301 -0.102 ----- -1.345 -0.371 0.057 RESID 67 (T): -4.237 -0.023 ----- -0.471 0.280 ----- RESID 68 (E): 1.019 0.207 ----- -0.707 -0.957 -0.551 RESID 69 (K): 0.179 -0.762 ----- 0.954 0.030 -0.461 RESID 70 (Q): -0.463 -0.245 ----- 0.020 0.120 ----- RESID 71 (I): -0.960 -0.144 ----- -0.008 -0.156 ----- RESID 72 (F): 1.035 -0.320 ----- -0.948 -1.542 -0.723 RESID 73 (E): 0.827 -0.530 ----- -0.338 -0.810 0.571 RESID 74 (D): 0.262 -0.031 ----- 0.182 -0.780 0.451 RESID 75 (H): 1.275 -0.243 ----- -0.041 -2.753 -0.047 RESID 76 (V): 0.221 -0.389 ----- 0.415 0.180 ----- RESID 77 (F): 2.233 0.125 ----- -1.056 -0.346 0.175 RESID 78 (C): -0.694 -0.098 ----- -0.090 -0.660 0.244 RESID 79 (H): -1.242 0.031 ----- -0.971 -0.708 -0.327 RESID 80 (S): 0.747 0.090 ----- -0.920 0.041 0.258 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 28 Average Difference: -1.064 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 31 Average Difference: 0.068 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 31 Average Difference: 0.434 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 31 Average Difference: 0.228 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 19 Average Difference: -0.086 +/- 0.465 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 119.165 0.886 RESID 50 (M): HA 4.354 4.354 4.407 -0.053 RESID 50 (M): CA 55.149 55.149 56.466 -1.317 RESID 50 (M): CB 32.514 32.514 33.409 -0.895 RESID 50 (M): H 7.944 7.944 8.031 -0.087 RESID 51 (Q): N 122.311 122.311 119.666 2.645 RESID 51 (Q): HA 4.514 4.514 4.137 0.377 RESID 51 (Q): CA 53.303 53.303 55.701 -2.398 RESID 51 (Q): CB 28.782 28.782 26.859 1.923 RESID 52 (P): HA 4.307 4.307 4.212 0.095 RESID 52 (P): CA 62.481 62.481 62.400 0.081 RESID 52 (P): CB 31.850 31.850 32.306 -0.456 RESID 53 (L): N 121.833 121.833 118.315 3.518 RESID 53 (L): HA 4.151 4.151 3.937 0.214 RESID 53 (L): CA 54.932 54.932 55.397 -0.465 RESID 53 (L): CB 41.974 41.974 41.324 0.650 RESID 54 (C): N 115.819 115.819 114.566 1.253 RESID 54 (C): HA 4.395 4.395 4.532 -0.137 RESID 54 (C): CA 56.182 56.182 57.422 -1.240 RESID 54 (C): CB 29.869 29.869 31.193 -1.324 RESID 54 (C): H 7.719 7.719 7.187 0.532 RESID 55 (F): N 119.044 119.044 119.993 -0.949 RESID 55 (F): HA 4.498 4.498 4.399 0.099 RESID 55 (F): CA 55.690 55.690 57.010 -1.320 RESID 55 (F): CB 39.981 39.981 42.344 -2.363 RESID 55 (F): H 8.790 8.790 9.132 -0.342 RESID 56 (N): N 119.254 119.254 122.295 -3.041 RESID 56 (N): HA 5.335 5.335 4.994 0.341 RESID 56 (N): CA 51.247 51.247 52.299 -1.052 RESID 56 (N): CB 40.303 40.303 39.486 0.817 RESID 57 (C): N 127.439 127.439 124.443 2.996 RESID 57 (C): HA 4.905 4.905 5.223 -0.318 RESID 57 (C): CA 57.416 57.416 56.368 1.048 RESID 57 (C): CB 29.787 29.787 27.994 1.793 RESID 57 (C): H 9.404 9.404 8.859 0.545 RESID 58 (P): HA 4.574 4.574 4.483 0.091 RESID 58 (P): CA 63.796 63.796 64.324 -0.528 RESID 58 (P): CB 31.912 31.912 31.726 0.186 RESID 59 (I): N 122.515 122.515 119.331 3.184 RESID 59 (I): HA 3.919 3.919 3.986 -0.067 RESID 59 (I): CA 62.084 62.084 63.078 -0.994 RESID 59 (I): CB 38.549 38.549 38.166 0.383 RESID 60 (C): N 119.620 119.620 114.505 5.115 RESID 60 (C): HA 5.123 5.123 4.787 0.336 RESID 60 (C): CA 57.924 57.924 58.627 -0.703 RESID 60 (C): CB 31.856 31.856 30.437 1.419 RESID 60 (C): H 8.450 8.450 7.859 0.591 RESID 61 (D): N 119.453 119.453 119.383 0.070 RESID 61 (D): HA 4.674 4.674 4.491 0.183 RESID 61 (D): CA 55.898 55.898 55.239 0.659 RESID 61 (D): CB 40.449 40.449 39.376 1.073 RESID 61 (D): H 8.069 8.069 8.416 -0.347 RESID 62 (K): N 122.865 122.865 119.755 3.110 RESID 62 (K): HA 4.001 4.001 4.075 -0.074 RESID 62 (K): CA 58.144 58.144 56.605 1.539 RESID 62 (K): CB 33.871 33.871 32.450 1.421 RESID 62 (K): H 8.126 8.126 7.610 0.516 RESID 63 (I): N 123.398 123.398 124.191 -0.793 RESID 63 (I): HA 4.844 4.844 4.778 0.066 RESID 63 (I): CA 59.855 59.855 59.250 0.605 RESID 63 (I): CB 39.909 39.909 40.597 -0.688 RESID 64 (F): N 124.921 124.921 122.508 2.413 RESID 64 (F): HA 4.865 4.865 5.072 -0.207 RESID 64 (F): CA 54.269 54.269 54.985 -0.716 RESID 64 (F): CB 41.393 41.393 40.003 1.390 RESID 64 (F): H 9.054 9.054 9.090 -0.036 RESID 65 (P): HA 4.611 4.611 4.500 0.111 RESID 65 (P): CA 62.050 62.050 62.329 -0.279 RESID 65 (P): CB 32.625 32.625 32.343 0.282 RESID 66 (A): N 121.923 121.923 123.643 -1.720 RESID 66 (A): HA 3.779 3.779 3.920 -0.141 RESID 66 (A): CA 53.862 53.862 55.171 -1.309 RESID 66 (A): CB 18.144 18.144 18.579 -0.435 RESID 66 (A): H 8.271 8.271 8.098 0.173 RESID 67 (T): N 104.076 104.076 109.141 -5.065 RESID 67 (T): HA 4.232 4.232 4.228 0.004 RESID 67 (T): CA 61.824 61.824 63.533 -1.709 RESID 67 (T): CB 68.103 68.103 68.120 -0.017 RESID 68 (E): N 122.788 122.788 121.905 0.883 RESID 68 (E): HA 4.923 4.923 4.592 0.331 RESID 68 (E): CA 54.337 54.337 55.869 -1.532 RESID 68 (E): CB 28.287 28.287 29.575 -1.288 RESID 68 (E): H 7.879 7.879 8.281 -0.402 RESID 69 (K): N 121.136 121.136 119.618 1.518 RESID 69 (K): HA 3.434 3.434 3.910 -0.476 RESID 69 (K): CA 60.410 60.410 59.456 0.954 RESID 69 (K): CB 32.300 32.300 31.556 0.744 RESID 69 (K): H 7.627 7.627 7.852 -0.225 RESID 70 (Q): N 117.013 117.013 118.795 -1.782 RESID 70 (Q): HA 3.918 3.918 4.023 -0.105 RESID 70 (Q): CA 58.663 58.663 59.066 -0.403 RESID 70 (Q): CB 27.753 27.753 28.199 -0.446 RESID 71 (I): N 119.588 119.588 118.596 0.992 RESID 71 (I): HA 3.755 3.755 3.742 0.013 RESID 71 (I): CA 63.845 63.845 64.357 -0.512 RESID 71 (I): CB 37.637 37.637 37.579 0.058 RESID 72 (F): N 122.393 122.393 121.433 0.960 RESID 72 (F): HA 2.967 2.967 3.409 -0.442 RESID 72 (F): CA 59.436 59.436 60.030 -0.594 RESID 72 (F): CB 37.406 37.406 38.551 -1.145 RESID 72 (F): H 8.043 8.043 8.338 -0.295 RESID 73 (E): N 119.350 119.350 118.379 0.971 RESID 73 (E): HA 3.235 3.235 3.676 -0.441 RESID 73 (E): CA 59.376 59.376 59.607 -0.231 RESID 73 (E): CB 28.469 28.469 29.143 -0.674 RESID 73 (E): H 8.307 8.307 7.691 0.616 RESID 74 (D): N 120.085 120.085 119.875 0.210 RESID 74 (D): HA 4.368 4.368 4.445 -0.077 RESID 74 (D): CA 56.889 56.889 57.071 -0.182 RESID 74 (D): CB 40.211 40.211 40.829 -0.618 RESID 74 (D): H 8.130 8.130 7.728 0.402 RESID 75 (H): N 120.712 120.712 120.455 0.257 RESID 75 (H): HA 3.988 3.988 4.306 -0.318 RESID 75 (H): CA 59.729 59.729 59.817 -0.088 RESID 75 (H): CB 27.280 27.280 30.268 -2.988 RESID 75 (H): H 8.037 8.037 8.236 -0.199 RESID 76 (V): N 119.276 119.276 119.290 -0.014 RESID 76 (V): HA 3.438 3.438 3.946 -0.508 RESID 76 (V): CA 67.043 67.043 66.635 0.409 RESID 76 (V): CB 31.648 31.648 31.626 0.022 RESID 77 (F): N 120.883 120.883 119.584 1.299 RESID 77 (F): HA 4.184 4.184 4.131 0.053 RESID 77 (F): CA 60.538 60.538 61.494 -0.956 RESID 77 (F): CB 38.616 38.616 38.967 -0.351 RESID 77 (F): H 7.950 7.950 7.950 0.000 RESID 78 (C): N 116.956 116.956 117.181 -0.225 RESID 78 (C): HA 3.930 3.930 3.895 0.035 RESID 78 (C): CA 62.375 62.375 63.523 -1.148 RESID 78 (C): CB 26.095 26.095 27.136 -1.041 RESID 78 (C): H 8.017 8.017 7.661 0.356 RESID 79 (H): N 117.041 117.041 118.316 -1.275 RESID 79 (H): HA 4.387 4.387 4.339 0.048 RESID 79 (H): CA 57.910 57.910 58.764 -0.855 RESID 79 (H): CB 28.475 28.475 29.308 -0.833 RESID 79 (H): H 7.229 7.229 7.603 -0.374 RESID 80 (S): N 114.684 114.684 113.950 0.734 RESID 80 (S): HA 4.343 4.343 4.297 0.046 RESID 80 (S): CA 58.448 58.448 59.542 -1.094 RESID 80 (S): CB 63.471 63.471 63.410 0.062 RESID 80 (S): H 7.902 7.902 7.624 0.278 N HA C CA CB H RESID 51 (Q): 2.645 0.377 ----- -2.398 1.923 ----- RESID 52 (P): ----- 0.095 ----- 0.081 -0.456 ----- RESID 53 (L): 3.518 0.214 ----- -0.465 0.650 ----- RESID 54 (C): 1.253 -0.137 ----- -1.240 -1.324 0.532 RESID 55 (F): -0.949 0.099 ----- -1.320 -2.363 -0.342 RESID 56 (N): -3.041 0.341 ----- -1.052 0.817 ----- RESID 57 (C): 2.996 -0.318 ----- 1.048 1.793 0.545 RESID 58 (P): ----- 0.091 ----- -0.528 0.186 ----- RESID 59 (I): 3.184 -0.067 ----- -0.994 0.383 ----- RESID 60 (C): 5.115 0.336 ----- -0.703 1.419 0.591 RESID 61 (D): 0.070 0.183 ----- 0.659 1.073 -0.347 RESID 62 (K): 3.110 -0.074 ----- 1.539 1.421 0.516 RESID 63 (I): -0.793 0.066 ----- 0.605 -0.688 ----- RESID 64 (F): 2.413 -0.207 ----- -0.716 1.390 -0.036 RESID 65 (P): ----- 0.111 ----- -0.279 0.282 ----- RESID 66 (A): -1.720 -0.141 ----- -1.309 -0.435 0.173 RESID 67 (T): -5.065 0.004 ----- -1.709 -0.017 ----- RESID 68 (E): 0.883 0.331 ----- -1.532 -1.288 -0.402 RESID 69 (K): 1.518 -0.476 ----- 0.954 0.744 -0.225 RESID 70 (Q): -1.782 -0.105 ----- -0.403 -0.446 ----- RESID 71 (I): 0.992 0.013 ----- -0.512 0.058 ----- RESID 72 (F): 0.960 -0.442 ----- -0.594 -1.145 -0.295 RESID 73 (E): 0.971 -0.441 ----- -0.231 -0.674 0.616 RESID 74 (D): 0.210 -0.077 ----- -0.182 -0.618 0.402 RESID 75 (H): 0.257 -0.318 ----- -0.088 -2.988 -0.199 RESID 76 (V): -0.014 -0.508 ----- 0.409 0.022 ----- RESID 77 (F): 1.299 0.053 ----- -0.956 -0.351 0.000 RESID 78 (C): -0.225 0.035 ----- -1.148 -1.041 0.356 RESID 79 (H): -1.275 0.048 ----- -0.855 -0.833 -0.374 RESID 80 (S): 0.734 0.046 ----- -1.094 0.062 0.278 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 28 Average Difference: -0.648 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 31 Average Difference: 0.030 +/- 0.243 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: 1.013 ppm Count: 31 Average Difference: 0.527 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 31 Average Difference: 0.108 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 19 Average Difference: -0.090 +/- 0.376 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 118.258 1.793 RESID 50 (M): HA 4.354 4.354 4.451 -0.097 RESID 50 (M): CA 55.149 55.149 56.013 -0.864 RESID 50 (M): CB 32.514 32.514 33.966 -1.452 RESID 50 (M): H 7.944 7.944 8.080 -0.136 RESID 51 (Q): N 122.311 122.311 120.088 2.223 RESID 51 (Q): HA 4.514 4.514 4.111 0.403 RESID 51 (Q): CA 53.303 53.303 56.599 -3.296 RESID 51 (Q): CB 28.782 28.782 28.235 0.547 RESID 52 (P): HA 4.307 4.307 4.301 0.006 RESID 52 (P): CA 62.481 62.481 63.576 -1.095 RESID 52 (P): CB 31.850 31.850 31.969 -0.119 RESID 53 (L): N 121.833 121.833 115.713 6.120 RESID 53 (L): HA 4.151 4.151 3.961 0.190 RESID 53 (L): CA 54.932 54.932 56.071 -1.139 RESID 53 (L): CB 41.974 41.974 41.095 0.879 RESID 54 (C): N 115.819 115.819 111.216 4.603 RESID 54 (C): HA 4.395 4.395 4.659 -0.264 RESID 54 (C): CA 56.182 56.182 57.540 -1.358 RESID 54 (C): CB 29.869 29.869 28.848 1.021 RESID 54 (C): H 7.719 7.719 7.231 0.488 RESID 55 (F): N 119.044 119.044 117.598 1.446 RESID 55 (F): HA 4.498 4.498 4.468 0.030 RESID 55 (F): CA 55.690 55.690 56.654 -0.964 RESID 55 (F): CB 39.981 39.981 42.721 -2.740 RESID 55 (F): H 8.790 8.790 8.954 -0.164 RESID 56 (N): N 119.254 119.254 120.538 -1.284 RESID 56 (N): HA 5.335 5.335 5.115 0.220 RESID 56 (N): CA 51.247 51.247 52.324 -1.077 RESID 56 (N): CB 40.303 40.303 40.424 -0.121 RESID 57 (C): N 127.439 127.439 126.311 1.128 RESID 57 (C): HA 4.905 4.905 5.194 -0.289 RESID 57 (C): CA 57.416 57.416 56.457 0.959 RESID 57 (C): CB 29.787 29.787 28.367 1.420 RESID 57 (C): H 9.404 9.404 9.270 0.134 RESID 58 (P): HA 4.574 4.574 4.571 0.003 RESID 58 (P): CA 63.796 63.796 64.083 -0.287 RESID 58 (P): CB 31.912 31.912 31.358 0.554 RESID 59 (I): N 122.515 122.515 118.934 3.581 RESID 59 (I): HA 3.919 3.919 4.132 -0.213 RESID 59 (I): CA 62.084 62.084 62.364 -0.279 RESID 59 (I): CB 38.549 38.549 38.586 -0.037 RESID 60 (C): N 119.620 119.620 115.483 4.137 RESID 60 (C): HA 5.123 5.123 4.914 0.209 RESID 60 (C): CA 57.924 57.924 57.932 -0.008 RESID 60 (C): CB 31.856 31.856 30.134 1.722 RESID 60 (C): H 8.450 8.450 7.820 0.630 RESID 61 (D): N 119.453 119.453 117.990 1.463 RESID 61 (D): HA 4.674 4.674 4.683 -0.009 RESID 61 (D): CA 55.898 55.898 55.336 0.562 RESID 61 (D): CB 40.449 40.449 38.912 1.537 RESID 61 (D): H 8.069 8.069 8.374 -0.305 RESID 62 (K): N 122.865 122.865 119.891 2.974 RESID 62 (K): HA 4.001 4.001 4.230 -0.229 RESID 62 (K): CA 58.144 58.144 57.102 1.042 RESID 62 (K): CB 33.871 33.871 33.178 0.693 RESID 62 (K): H 8.126 8.126 7.762 0.364 RESID 63 (I): N 123.398 123.398 123.300 0.098 RESID 63 (I): HA 4.844 4.844 5.054 -0.210 RESID 63 (I): CA 59.855 59.855 60.359 -0.504 RESID 63 (I): CB 39.909 39.909 40.154 -0.245 RESID 64 (F): N 124.921 124.921 121.979 2.942 RESID 64 (F): HA 4.865 4.865 4.998 -0.133 RESID 64 (F): CA 54.269 54.269 55.509 -1.240 RESID 64 (F): CB 41.393 41.393 42.578 -1.185 RESID 64 (F): H 9.054 9.054 8.904 0.150 RESID 65 (P): HA 4.611 4.611 4.565 0.046 RESID 65 (P): CA 62.050 62.050 62.456 -0.406 RESID 65 (P): CB 32.625 32.625 32.265 0.360 RESID 66 (A): N 121.923 121.923 125.315 -3.392 RESID 66 (A): HA 3.779 3.779 4.049 -0.270 RESID 66 (A): CA 53.862 53.862 55.066 -1.204 RESID 66 (A): CB 18.144 18.144 18.791 -0.647 RESID 66 (A): H 8.271 8.271 8.019 0.252 RESID 67 (T): N 104.076 104.076 108.994 -4.918 RESID 67 (T): HA 4.232 4.232 4.146 0.086 RESID 67 (T): CA 61.824 61.824 64.240 -2.416 RESID 67 (T): CB 68.103 68.103 68.703 -0.600 RESID 68 (E): N 122.788 122.788 120.785 2.003 RESID 68 (E): HA 4.923 4.923 4.638 0.285 RESID 68 (E): CA 54.337 54.337 55.175 -0.838 RESID 68 (E): CB 28.287 28.287 28.825 -0.537 RESID 68 (E): H 7.879 7.879 7.869 0.010 RESID 69 (K): N 121.136 121.136 120.854 0.282 RESID 69 (K): HA 3.434 3.434 4.114 -0.680 RESID 69 (K): CA 60.410 60.410 59.916 0.494 RESID 69 (K): CB 32.300 32.300 32.523 -0.223 RESID 69 (K): H 7.627 7.627 7.766 -0.139 RESID 70 (Q): N 117.013 117.013 116.530 0.483 RESID 70 (Q): HA 3.918 3.918 4.105 -0.187 RESID 70 (Q): CA 58.663 58.663 58.523 0.140 RESID 70 (Q): CB 27.753 27.753 28.118 -0.365 RESID 71 (I): N 119.588 119.588 121.138 -1.550 RESID 71 (I): HA 3.755 3.755 3.723 0.032 RESID 71 (I): CA 63.845 63.845 64.140 -0.295 RESID 71 (I): CB 37.637 37.637 37.691 -0.054 RESID 72 (F): N 122.393 122.393 121.579 0.814 RESID 72 (F): HA 2.967 2.967 3.243 -0.276 RESID 72 (F): CA 59.436 59.436 60.337 -0.901 RESID 72 (F): CB 37.406 37.406 38.683 -1.277 RESID 72 (F): H 8.043 8.043 7.922 0.121 RESID 73 (E): N 119.350 119.350 119.005 0.345 RESID 73 (E): HA 3.235 3.235 3.674 -0.439 RESID 73 (E): CA 59.376 59.376 59.485 -0.109 RESID 73 (E): CB 28.469 28.469 29.043 -0.574 RESID 73 (E): H 8.307 8.307 7.675 0.632 RESID 74 (D): N 120.085 120.085 119.700 0.385 RESID 74 (D): HA 4.368 4.368 4.345 0.023 RESID 74 (D): CA 56.889 56.889 57.415 -0.526 RESID 74 (D): CB 40.211 40.211 41.080 -0.869 RESID 74 (D): H 8.130 8.130 7.649 0.481 RESID 75 (H): N 120.712 120.712 119.842 0.870 RESID 75 (H): HA 3.988 3.988 4.233 -0.245 RESID 75 (H): CA 59.729 59.729 59.662 0.067 RESID 75 (H): CB 27.280 27.280 29.995 -2.715 RESID 75 (H): H 8.037 8.037 7.998 0.039 RESID 76 (V): N 119.276 119.276 118.828 0.448 RESID 76 (V): HA 3.438 3.438 3.853 -0.415 RESID 76 (V): CA 67.043 67.043 66.530 0.513 RESID 76 (V): CB 31.648 31.648 31.297 0.352 RESID 77 (F): N 120.883 120.883 119.422 1.461 RESID 77 (F): HA 4.184 4.184 4.160 0.024 RESID 77 (F): CA 60.538 60.538 61.462 -0.924 RESID 77 (F): CB 38.616 38.616 38.472 0.144 RESID 77 (F): H 7.950 7.950 7.947 0.003 RESID 78 (C): N 116.956 116.956 117.206 -0.250 RESID 78 (C): HA 3.930 3.930 3.972 -0.042 RESID 78 (C): CA 62.375 62.375 63.161 -0.786 RESID 78 (C): CB 26.095 26.095 27.625 -1.530 RESID 78 (C): H 8.017 8.017 7.731 0.286 RESID 79 (H): N 117.041 117.041 118.562 -1.521 RESID 79 (H): HA 4.387 4.387 4.321 0.066 RESID 79 (H): CA 57.910 57.910 58.688 -0.778 RESID 79 (H): CB 28.475 28.475 29.257 -0.782 RESID 79 (H): H 7.229 7.229 7.543 -0.314 RESID 80 (S): N 114.684 114.684 113.917 0.767 RESID 80 (S): HA 4.343 4.343 4.288 0.055 RESID 80 (S): CA 58.448 58.448 59.694 -1.246 RESID 80 (S): CB 63.471 63.471 63.450 0.021 RESID 80 (S): H 7.902 7.902 7.647 0.255 N HA C CA CB H RESID 51 (Q): 2.223 0.403 ----- -3.296 0.547 ----- RESID 52 (P): ----- 0.006 ----- -1.095 -0.119 ----- RESID 53 (L): 6.120 0.190 ----- -1.139 0.879 ----- RESID 54 (C): 4.603 -0.264 ----- -1.358 1.021 0.488 RESID 55 (F): 1.446 0.030 ----- -0.964 -2.740 -0.164 RESID 56 (N): -1.284 0.220 ----- -1.077 -0.121 ----- RESID 57 (C): 1.128 -0.289 ----- 0.959 1.420 0.134 RESID 58 (P): ----- 0.003 ----- -0.287 0.554 ----- RESID 59 (I): 3.581 -0.213 ----- -0.279 -0.037 ----- RESID 60 (C): 4.137 0.209 ----- -0.008 1.722 0.630 RESID 61 (D): 1.463 -0.009 ----- 0.562 1.537 -0.305 RESID 62 (K): 2.974 -0.229 ----- 1.042 0.693 0.364 RESID 63 (I): 0.098 -0.210 ----- -0.504 -0.245 ----- RESID 64 (F): 2.942 -0.133 ----- -1.240 -1.185 0.150 RESID 65 (P): ----- 0.046 ----- -0.406 0.360 ----- RESID 66 (A): -3.392 -0.270 ----- -1.204 -0.647 0.252 RESID 67 (T): -4.918 0.086 ----- -2.416 -0.600 ----- RESID 68 (E): 2.003 0.285 ----- -0.838 -0.537 0.010 RESID 69 (K): 0.282 -0.680 ----- 0.494 -0.223 -0.139 RESID 70 (Q): 0.483 -0.187 ----- 0.140 -0.365 ----- RESID 71 (I): -1.550 0.032 ----- -0.295 -0.054 ----- RESID 72 (F): 0.814 -0.276 ----- -0.901 -1.277 0.121 RESID 73 (E): 0.345 -0.439 ----- -0.109 -0.574 0.632 RESID 74 (D): 0.385 0.023 ----- -0.526 -0.869 0.481 RESID 75 (H): 0.870 -0.245 ----- 0.067 -2.715 0.039 RESID 76 (V): 0.448 -0.415 ----- 0.513 0.352 ----- RESID 77 (F): 1.461 0.024 ----- -0.924 0.144 0.003 RESID 78 (C): -0.250 -0.042 ----- -0.786 -1.530 0.286 RESID 79 (H): -1.521 0.066 ----- -0.778 -0.782 -0.314 RESID 80 (S): 0.767 0.055 ----- -1.246 0.021 0.255 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 28 Average Difference: -0.980 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 31 Average Difference: 0.075 +/- 0.232 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: 1.075 ppm Count: 31 Average Difference: 0.605 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 31 Average Difference: 0.220 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 19 Average Difference: -0.147 +/- 0.290 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.024 0.027 RESID 50 (M): HA 4.354 4.354 4.262 0.092 RESID 50 (M): CA 55.149 55.149 56.192 -1.043 RESID 50 (M): CB 32.514 32.514 32.159 0.355 RESID 50 (M): H 7.944 7.944 8.235 -0.291 RESID 51 (Q): N 122.311 122.311 125.633 -3.322 RESID 51 (Q): HA 4.514 4.514 4.685 -0.171 RESID 51 (Q): CA 53.303 53.303 53.857 -0.554 RESID 51 (Q): CB 28.782 28.782 30.279 -1.497 RESID 52 (P): HA 4.307 4.307 4.451 -0.144 RESID 52 (P): CA 62.481 62.481 63.320 -0.839 RESID 52 (P): CB 31.850 31.850 30.945 0.905 RESID 53 (L): N 121.833 121.833 123.337 -1.504 RESID 53 (L): HA 4.151 4.151 4.418 -0.267 RESID 53 (L): CA 54.932 54.932 54.592 0.340 RESID 53 (L): CB 41.974 41.974 43.070 -1.096 RESID 54 (C): N 115.819 115.819 113.742 2.077 RESID 54 (C): HA 4.395 4.395 4.357 0.038 RESID 54 (C): CA 56.182 56.182 57.673 -1.491 RESID 54 (C): CB 29.869 29.869 30.200 -0.331 RESID 54 (C): H 7.719 7.719 7.463 0.256 RESID 55 (F): N 119.044 119.044 121.593 -2.549 RESID 55 (F): HA 4.498 4.498 4.473 0.025 RESID 55 (F): CA 55.690 55.690 55.915 -0.225 RESID 55 (F): CB 39.981 39.981 40.597 -0.617 RESID 55 (F): H 8.790 8.790 8.288 0.502 RESID 56 (N): N 119.254 119.254 118.810 0.444 RESID 56 (N): HA 5.335 5.335 4.958 0.377 RESID 56 (N): CA 51.247 51.247 51.199 0.048 RESID 56 (N): CB 40.303 40.303 39.397 0.907 RESID 57 (C): N 127.439 127.439 123.331 4.108 RESID 57 (C): HA 4.905 4.905 4.986 -0.081 RESID 57 (C): CA 57.416 57.416 56.478 0.938 RESID 57 (C): CB 29.787 29.787 27.665 2.122 RESID 57 (C): H 9.404 9.404 8.938 0.466 RESID 58 (P): HA 4.574 4.574 4.403 0.171 RESID 58 (P): CA 63.796 63.796 64.673 -0.877 RESID 58 (P): CB 31.912 31.912 31.725 0.187 RESID 59 (I): N 122.515 122.515 119.800 2.715 RESID 59 (I): HA 3.919 3.919 3.827 0.092 RESID 59 (I): CA 62.084 62.084 63.484 -1.400 RESID 59 (I): CB 38.549 38.549 37.834 0.716 RESID 60 (C): N 119.620 119.620 113.235 6.385 RESID 60 (C): HA 5.123 5.123 4.810 0.313 RESID 60 (C): CA 57.924 57.924 58.049 -0.125 RESID 60 (C): CB 31.856 31.856 30.360 1.496 RESID 60 (C): H 8.450 8.450 7.706 0.744 RESID 61 (D): N 119.453 119.453 119.797 -0.344 RESID 61 (D): HA 4.674 4.674 4.435 0.239 RESID 61 (D): CA 55.898 55.898 55.221 0.677 RESID 61 (D): CB 40.449 40.449 38.458 1.991 RESID 61 (D): H 8.069 8.069 8.708 -0.639 RESID 62 (K): N 122.865 122.865 120.111 2.754 RESID 62 (K): HA 4.001 4.001 4.340 -0.339 RESID 62 (K): CA 58.144 58.144 55.511 2.633 RESID 62 (K): CB 33.871 33.871 32.837 1.034 RESID 62 (K): H 8.126 8.126 7.572 0.554 RESID 63 (I): N 123.398 123.398 126.265 -2.867 RESID 63 (I): HA 4.844 4.844 4.589 0.255 RESID 63 (I): CA 59.855 59.855 59.860 -0.005 RESID 63 (I): CB 39.909 39.909 39.587 0.322 RESID 64 (F): N 124.921 124.921 122.457 2.464 RESID 64 (F): HA 4.865 4.865 5.025 -0.160 RESID 64 (F): CA 54.269 54.269 55.072 -0.803 RESID 64 (F): CB 41.393 41.393 40.533 0.860 RESID 64 (F): H 9.054 9.054 8.840 0.214 RESID 65 (P): HA 4.611 4.611 4.527 0.084 RESID 65 (P): CA 62.050 62.050 62.318 -0.268 RESID 65 (P): CB 32.625 32.625 32.157 0.468 RESID 66 (A): N 121.923 121.923 124.087 -2.164 RESID 66 (A): HA 3.779 3.779 3.435 0.344 RESID 66 (A): CA 53.862 53.862 54.780 -0.918 RESID 66 (A): CB 18.144 18.144 18.559 -0.416 RESID 66 (A): H 8.271 8.271 8.589 -0.318 RESID 67 (T): N 104.076 104.076 110.022 -5.946 RESID 67 (T): HA 4.232 4.232 4.129 0.103 RESID 67 (T): CA 61.824 61.824 64.796 -2.973 RESID 67 (T): CB 68.103 68.103 68.739 -0.636 RESID 68 (E): N 122.788 122.788 121.308 1.480 RESID 68 (E): HA 4.923 4.923 4.581 0.342 RESID 68 (E): CA 54.337 54.337 55.529 -1.192 RESID 68 (E): CB 28.287 28.287 29.374 -1.087 RESID 68 (E): H 7.879 7.879 8.116 -0.237 RESID 69 (K): N 121.136 121.136 119.403 1.733 RESID 69 (K): HA 3.434 3.434 4.290 -0.856 RESID 69 (K): CA 60.410 60.410 59.838 0.572 RESID 69 (K): CB 32.300 32.300 31.820 0.479 RESID 69 (K): H 7.627 7.627 7.679 -0.052 RESID 70 (Q): N 117.013 117.013 118.983 -1.970 RESID 70 (Q): HA 3.918 3.918 4.179 -0.261 RESID 70 (Q): CA 58.663 58.663 58.673 -0.010 RESID 70 (Q): CB 27.753 27.753 28.448 -0.695 RESID 71 (I): N 119.588 119.588 119.537 0.051 RESID 71 (I): HA 3.755 3.755 3.728 0.027 RESID 71 (I): CA 63.845 63.845 62.040 1.805 RESID 71 (I): CB 37.637 37.637 36.638 0.999 RESID 72 (F): N 122.393 122.393 121.918 0.475 RESID 72 (F): HA 2.967 2.967 4.205 -1.238 RESID 72 (F): CA 59.436 59.436 61.683 -2.247 RESID 72 (F): CB 37.406 37.406 39.550 -2.144 RESID 72 (F): H 8.043 8.043 8.172 -0.129 RESID 73 (E): N 119.350 119.350 118.903 0.447 RESID 73 (E): HA 3.235 3.235 3.957 -0.722 RESID 73 (E): CA 59.376 59.376 59.702 -0.326 RESID 73 (E): CB 28.469 28.469 29.276 -0.807 RESID 73 (E): H 8.307 8.307 8.014 0.293 RESID 74 (D): N 120.085 120.085 119.795 0.290 RESID 74 (D): HA 4.368 4.368 4.424 -0.056 RESID 74 (D): CA 56.889 56.889 57.118 -0.229 RESID 74 (D): CB 40.211 40.211 41.211 -1.000 RESID 74 (D): H 8.130 8.130 7.842 0.288 RESID 75 (H): N 120.712 120.712 119.995 0.717 RESID 75 (H): HA 3.988 3.988 4.239 -0.251 RESID 75 (H): CA 59.729 59.729 59.349 0.380 RESID 75 (H): CB 27.280 27.280 30.140 -2.860 RESID 75 (H): H 8.037 8.037 8.297 -0.260 RESID 76 (V): N 119.276 119.276 118.624 0.652 RESID 76 (V): HA 3.438 3.438 3.965 -0.527 RESID 76 (V): CA 67.043 67.043 65.330 1.713 RESID 76 (V): CB 31.648 31.648 30.579 1.069 RESID 77 (F): N 120.883 120.883 120.297 0.586 RESID 77 (F): HA 4.184 4.184 4.165 0.019 RESID 77 (F): CA 60.538 60.538 61.643 -1.105 RESID 77 (F): CB 38.616 38.616 38.949 -0.333 RESID 77 (F): H 7.950 7.950 7.987 -0.037 RESID 78 (C): N 116.956 116.956 116.941 0.015 RESID 78 (C): HA 3.930 3.930 3.983 -0.053 RESID 78 (C): CA 62.375 62.375 63.310 -0.935 RESID 78 (C): CB 26.095 26.095 27.266 -1.171 RESID 78 (C): H 8.017 8.017 7.637 0.380 RESID 79 (H): N 117.041 117.041 118.625 -1.584 RESID 79 (H): HA 4.387 4.387 4.347 0.040 RESID 79 (H): CA 57.910 57.910 58.750 -0.840 RESID 79 (H): CB 28.475 28.475 29.127 -0.652 RESID 79 (H): H 7.229 7.229 7.620 -0.391 RESID 80 (S): N 114.684 114.684 114.009 0.675 RESID 80 (S): HA 4.343 4.343 4.254 0.089 RESID 80 (S): CA 58.448 58.448 59.693 -1.245 RESID 80 (S): CB 63.471 63.471 63.460 0.011 RESID 80 (S): H 7.902 7.902 7.638 0.264 N HA C CA CB H RESID 51 (Q): -3.322 -0.171 ----- -0.554 -1.497 ----- RESID 52 (P): ----- -0.144 ----- -0.839 0.905 ----- RESID 53 (L): -1.504 -0.267 ----- 0.340 -1.096 ----- RESID 54 (C): 2.077 0.038 ----- -1.491 -0.331 0.256 RESID 55 (F): -2.549 0.025 ----- -0.225 -0.617 0.502 RESID 56 (N): 0.444 0.377 ----- 0.048 0.907 ----- RESID 57 (C): 4.108 -0.081 ----- 0.938 2.122 0.466 RESID 58 (P): ----- 0.171 ----- -0.877 0.187 ----- RESID 59 (I): 2.715 0.092 ----- -1.400 0.716 ----- RESID 60 (C): 6.385 0.313 ----- -0.125 1.496 0.744 RESID 61 (D): -0.344 0.239 ----- 0.677 1.991 -0.639 RESID 62 (K): 2.754 -0.339 ----- 2.633 1.034 0.554 RESID 63 (I): -2.867 0.255 ----- -0.005 0.322 ----- RESID 64 (F): 2.464 -0.160 ----- -0.803 0.860 0.214 RESID 65 (P): ----- 0.084 ----- -0.268 0.468 ----- RESID 66 (A): -2.164 0.344 ----- -0.918 -0.416 -0.318 RESID 67 (T): -5.946 0.103 ----- -2.973 -0.636 ----- RESID 68 (E): 1.480 0.342 ----- -1.192 -1.087 -0.237 RESID 69 (K): 1.733 -0.856 ----- 0.572 0.479 -0.052 RESID 70 (Q): -1.970 -0.261 ----- -0.010 -0.695 ----- RESID 71 (I): 0.051 0.027 ----- 1.805 0.999 ----- RESID 72 (F): 0.475 -1.238 ----- -2.247 -2.144 -0.129 RESID 73 (E): 0.447 -0.722 ----- -0.326 -0.807 0.293 RESID 74 (D): 0.290 -0.056 ----- -0.229 -1.000 0.288 RESID 75 (H): 0.717 -0.251 ----- 0.380 -2.860 -0.260 RESID 76 (V): 0.652 -0.527 ----- 1.713 1.069 ----- RESID 77 (F): 0.586 0.019 ----- -1.105 -0.333 -0.037 RESID 78 (C): 0.015 -0.053 ----- -0.935 -1.171 0.380 RESID 79 (H): -1.584 0.040 ----- -0.840 -0.652 -0.391 RESID 80 (S): 0.675 0.089 ----- -1.245 0.011 0.264 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 28 Average Difference: -0.209 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 31 Average Difference: 0.080 +/- 0.363 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: 1.185 ppm Count: 31 Average Difference: 0.340 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 31 Average Difference: 0.046 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 19 Average Difference: -0.085 +/- 0.379 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 119.175 0.876 RESID 50 (M): HA 4.354 4.354 4.498 -0.144 RESID 50 (M): CA 55.149 55.149 55.884 -0.735 RESID 50 (M): CB 32.514 32.514 33.962 -1.448 RESID 50 (M): H 7.944 7.944 8.464 -0.520 RESID 51 (Q): N 122.311 122.311 123.159 -0.848 RESID 51 (Q): HA 4.514 4.514 4.259 0.255 RESID 51 (Q): CA 53.303 53.303 55.359 -2.056 RESID 51 (Q): CB 28.782 28.782 28.355 0.426 RESID 52 (P): HA 4.307 4.307 4.211 0.096 RESID 52 (P): CA 62.481 62.481 62.573 -0.092 RESID 52 (P): CB 31.850 31.850 32.314 -0.464 RESID 53 (L): N 121.833 121.833 118.564 3.269 RESID 53 (L): HA 4.151 4.151 3.922 0.229 RESID 53 (L): CA 54.932 54.932 55.503 -0.571 RESID 53 (L): CB 41.974 41.974 40.803 1.171 RESID 54 (C): N 115.819 115.819 114.852 0.967 RESID 54 (C): HA 4.395 4.395 4.508 -0.113 RESID 54 (C): CA 56.182 56.182 57.725 -1.543 RESID 54 (C): CB 29.869 29.869 31.209 -1.340 RESID 54 (C): H 7.719 7.719 7.337 0.382 RESID 55 (F): N 119.044 119.044 118.377 0.667 RESID 55 (F): HA 4.498 4.498 4.418 0.080 RESID 55 (F): CA 55.690 55.690 56.990 -1.300 RESID 55 (F): CB 39.981 39.981 43.084 -3.103 RESID 55 (F): H 8.790 8.790 9.135 -0.345 RESID 56 (N): N 119.254 119.254 119.984 -0.730 RESID 56 (N): HA 5.335 5.335 5.236 0.099 RESID 56 (N): CA 51.247 51.247 52.162 -0.915 RESID 56 (N): CB 40.303 40.303 39.977 0.326 RESID 57 (C): N 127.439 127.439 125.234 2.205 RESID 57 (C): HA 4.905 4.905 5.297 -0.392 RESID 57 (C): CA 57.416 57.416 56.717 0.699 RESID 57 (C): CB 29.787 29.787 28.049 1.738 RESID 57 (C): H 9.404 9.404 8.505 0.899 RESID 58 (P): HA 4.574 4.574 4.416 0.158 RESID 58 (P): CA 63.796 63.796 64.737 -0.941 RESID 58 (P): CB 31.912 31.912 31.801 0.111 RESID 59 (I): N 122.515 122.515 118.952 3.563 RESID 59 (I): HA 3.919 3.919 3.877 0.042 RESID 59 (I): CA 62.084 62.084 63.386 -1.302 RESID 59 (I): CB 38.549 38.549 37.912 0.637 RESID 60 (C): N 119.620 119.620 113.014 6.606 RESID 60 (C): HA 5.123 5.123 4.810 0.313 RESID 60 (C): CA 57.924 57.924 58.024 -0.100 RESID 60 (C): CB 31.856 31.856 30.057 1.799 RESID 60 (C): H 8.450 8.450 7.762 0.688 RESID 61 (D): N 119.453 119.453 118.884 0.569 RESID 61 (D): HA 4.674 4.674 4.414 0.260 RESID 61 (D): CA 55.898 55.898 55.463 0.435 RESID 61 (D): CB 40.449 40.449 38.373 2.076 RESID 61 (D): H 8.069 8.069 8.719 -0.650 RESID 62 (K): N 122.865 122.865 119.375 3.490 RESID 62 (K): HA 4.001 4.001 4.102 -0.101 RESID 62 (K): CA 58.144 58.144 57.080 1.064 RESID 62 (K): CB 33.871 33.871 33.343 0.528 RESID 62 (K): H 8.126 8.126 7.939 0.187 RESID 63 (I): N 123.398 123.398 118.570 4.828 RESID 63 (I): HA 4.844 4.844 4.622 0.222 RESID 63 (I): CA 59.855 59.855 59.586 0.269 RESID 63 (I): CB 39.909 39.909 41.023 -1.114 RESID 64 (F): N 124.921 124.921 122.861 2.060 RESID 64 (F): HA 4.865 4.865 5.131 -0.266 RESID 64 (F): CA 54.269 54.269 55.005 -0.736 RESID 64 (F): CB 41.393 41.393 40.278 1.115 RESID 64 (F): H 9.054 9.054 8.816 0.238 RESID 65 (P): HA 4.611 4.611 4.529 0.082 RESID 65 (P): CA 62.050 62.050 62.416 -0.366 RESID 65 (P): CB 32.625 32.625 32.461 0.164 RESID 66 (A): N 121.923 121.923 123.058 -1.135 RESID 66 (A): HA 3.779 3.779 3.865 -0.086 RESID 66 (A): CA 53.862 53.862 55.195 -1.333 RESID 66 (A): CB 18.144 18.144 18.603 -0.459 RESID 66 (A): H 8.271 8.271 8.153 0.118 RESID 67 (T): N 104.076 104.076 108.733 -4.657 RESID 67 (T): HA 4.232 4.232 4.273 -0.041 RESID 67 (T): CA 61.824 61.824 63.431 -1.607 RESID 67 (T): CB 68.103 68.103 68.464 -0.361 RESID 68 (E): N 122.788 122.788 121.790 0.998 RESID 68 (E): HA 4.923 4.923 4.619 0.304 RESID 68 (E): CA 54.337 54.337 55.031 -0.694 RESID 68 (E): CB 28.287 28.287 28.936 -0.649 RESID 68 (E): H 7.879 7.879 8.199 -0.320 RESID 69 (K): N 121.136 121.136 119.752 1.384 RESID 69 (K): HA 3.434 3.434 3.196 0.238 RESID 69 (K): CA 60.410 60.410 59.898 0.512 RESID 69 (K): CB 32.300 32.300 31.609 0.691 RESID 69 (K): H 7.627 7.627 7.669 -0.042 RESID 70 (Q): N 117.013 117.013 118.065 -1.052 RESID 70 (Q): HA 3.918 3.918 3.952 -0.034 RESID 70 (Q): CA 58.663 58.663 59.000 -0.337 RESID 70 (Q): CB 27.753 27.753 28.250 -0.497 RESID 71 (I): N 119.588 119.588 118.916 0.672 RESID 71 (I): HA 3.755 3.755 3.812 -0.057 RESID 71 (I): CA 63.845 63.845 62.172 1.673 RESID 71 (I): CB 37.637 37.637 36.456 1.181 RESID 72 (F): N 122.393 122.393 121.727 0.666 RESID 72 (F): HA 2.967 2.967 3.180 -0.213 RESID 72 (F): CA 59.436 59.436 60.093 -0.657 RESID 72 (F): CB 37.406 37.406 38.131 -0.725 RESID 72 (F): H 8.043 8.043 8.391 -0.348 RESID 73 (E): N 119.350 119.350 118.276 1.074 RESID 73 (E): HA 3.235 3.235 3.641 -0.406 RESID 73 (E): CA 59.376 59.376 59.599 -0.223 RESID 73 (E): CB 28.469 28.469 29.092 -0.623 RESID 73 (E): H 8.307 8.307 7.631 0.676 RESID 74 (D): N 120.085 120.085 119.934 0.151 RESID 74 (D): HA 4.368 4.368 4.433 -0.065 RESID 74 (D): CA 56.889 56.889 57.300 -0.411 RESID 74 (D): CB 40.211 40.211 40.649 -0.438 RESID 74 (D): H 8.130 8.130 7.763 0.367 RESID 75 (H): N 120.712 120.712 120.218 0.494 RESID 75 (H): HA 3.988 3.988 4.314 -0.326 RESID 75 (H): CA 59.729 59.729 59.756 -0.027 RESID 75 (H): CB 27.280 27.280 30.290 -3.010 RESID 75 (H): H 8.037 8.037 8.231 -0.194 RESID 76 (V): N 119.276 119.276 118.897 0.379 RESID 76 (V): HA 3.438 3.438 3.952 -0.514 RESID 76 (V): CA 67.043 67.043 66.634 0.409 RESID 76 (V): CB 31.648 31.648 31.413 0.235 RESID 77 (F): N 120.883 120.883 120.102 0.781 RESID 77 (F): HA 4.184 4.184 4.236 -0.052 RESID 77 (F): CA 60.538 60.538 61.140 -0.602 RESID 77 (F): CB 38.616 38.616 38.889 -0.273 RESID 77 (F): H 7.950 7.950 8.044 -0.094 RESID 78 (C): N 116.956 116.956 117.319 -0.363 RESID 78 (C): HA 3.930 3.930 3.947 -0.017 RESID 78 (C): CA 62.375 62.375 63.263 -0.888 RESID 78 (C): CB 26.095 26.095 26.802 -0.707 RESID 78 (C): H 8.017 8.017 7.689 0.328 RESID 79 (H): N 117.041 117.041 118.200 -1.159 RESID 79 (H): HA 4.387 4.387 4.352 0.035 RESID 79 (H): CA 57.910 57.910 58.597 -0.687 RESID 79 (H): CB 28.475 28.475 29.421 -0.946 RESID 79 (H): H 7.229 7.229 7.755 -0.526 RESID 80 (S): N 114.684 114.684 113.876 0.808 RESID 80 (S): HA 4.343 4.343 4.273 0.070 RESID 80 (S): CA 58.448 58.448 59.784 -1.336 RESID 80 (S): CB 63.471 63.471 63.438 0.033 RESID 80 (S): H 7.902 7.902 7.713 0.189 N HA C CA CB H RESID 51 (Q): -0.848 0.255 ----- -2.056 0.426 ----- RESID 52 (P): ----- 0.096 ----- -0.092 -0.464 ----- RESID 53 (L): 3.269 0.229 ----- -0.571 1.171 ----- RESID 54 (C): 0.967 -0.113 ----- -1.543 -1.340 0.382 RESID 55 (F): 0.667 0.080 ----- -1.300 -3.103 -0.345 RESID 56 (N): -0.730 0.099 ----- -0.915 0.326 ----- RESID 57 (C): 2.205 -0.392 ----- 0.699 1.738 0.899 RESID 58 (P): ----- 0.158 ----- -0.941 0.111 ----- RESID 59 (I): 3.563 0.042 ----- -1.302 0.637 ----- RESID 60 (C): 6.606 0.313 ----- -0.100 1.799 0.688 RESID 61 (D): 0.569 0.260 ----- 0.435 2.076 -0.650 RESID 62 (K): 3.490 -0.101 ----- 1.064 0.528 0.187 RESID 63 (I): 4.828 0.222 ----- 0.269 -1.114 ----- RESID 64 (F): 2.060 -0.266 ----- -0.736 1.115 0.238 RESID 65 (P): ----- 0.082 ----- -0.366 0.164 ----- RESID 66 (A): -1.135 -0.086 ----- -1.333 -0.459 0.118 RESID 67 (T): -4.657 -0.041 ----- -1.607 -0.361 ----- RESID 68 (E): 0.998 0.304 ----- -0.694 -0.649 -0.320 RESID 69 (K): 1.384 0.238 ----- 0.512 0.691 -0.042 RESID 70 (Q): -1.052 -0.034 ----- -0.337 -0.497 ----- RESID 71 (I): 0.672 -0.057 ----- 1.673 1.181 ----- RESID 72 (F): 0.666 -0.213 ----- -0.657 -0.725 -0.348 RESID 73 (E): 1.074 -0.406 ----- -0.223 -0.623 0.676 RESID 74 (D): 0.151 -0.065 ----- -0.411 -0.438 0.367 RESID 75 (H): 0.494 -0.326 ----- -0.027 -3.010 -0.194 RESID 76 (V): 0.379 -0.514 ----- 0.409 0.235 ----- RESID 77 (F): 0.781 -0.052 ----- -0.602 -0.273 -0.094 RESID 78 (C): -0.363 -0.017 ----- -0.888 -0.707 0.328 RESID 79 (H): -1.159 0.035 ----- -0.687 -0.946 -0.526 RESID 80 (S): 0.808 0.070 ----- -1.336 0.033 0.189 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 28 Average Difference: -0.949 +/- 2.129 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 31 Average Difference: 0.011 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 31 Average Difference: 0.464 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 31 Average Difference: 0.127 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 19 Average Difference: -0.054 +/- 0.445 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.579 -0.528 RESID 50 (M): HA 4.354 4.354 4.254 0.100 RESID 50 (M): CA 55.149 55.149 55.605 -0.456 RESID 50 (M): CB 32.514 32.514 32.801 -0.287 RESID 50 (M): H 7.944 7.944 8.017 -0.073 RESID 51 (Q): N 122.311 122.311 121.216 1.095 RESID 51 (Q): HA 4.514 4.514 4.508 0.006 RESID 51 (Q): CA 53.303 53.303 56.548 -3.245 RESID 51 (Q): CB 28.782 28.782 29.239 -0.457 RESID 52 (P): HA 4.307 4.307 4.165 0.142 RESID 52 (P): CA 62.481 62.481 62.878 -0.397 RESID 52 (P): CB 31.850 31.850 32.092 -0.242 RESID 53 (L): N 121.833 121.833 115.833 6.000 RESID 53 (L): HA 4.151 4.151 4.030 0.121 RESID 53 (L): CA 54.932 54.932 56.014 -1.082 RESID 53 (L): CB 41.974 41.974 40.856 1.118 RESID 54 (C): N 115.819 115.819 112.667 3.152 RESID 54 (C): HA 4.395 4.395 5.001 -0.606 RESID 54 (C): CA 56.182 56.182 57.013 -0.831 RESID 54 (C): CB 29.869 29.869 29.386 0.483 RESID 54 (C): H 7.719 7.719 7.070 0.649 RESID 55 (F): N 119.044 119.044 115.886 3.158 RESID 55 (F): HA 4.498 4.498 4.390 0.108 RESID 55 (F): CA 55.690 55.690 57.316 -1.625 RESID 55 (F): CB 39.981 39.981 42.508 -2.527 RESID 55 (F): H 8.790 8.790 8.925 -0.135 RESID 56 (N): N 119.254 119.254 119.011 0.243 RESID 56 (N): HA 5.335 5.335 5.216 0.119 RESID 56 (N): CA 51.247 51.247 52.353 -1.106 RESID 56 (N): CB 40.303 40.303 39.943 0.360 RESID 57 (C): N 127.439 127.439 125.625 1.814 RESID 57 (C): HA 4.905 4.905 5.088 -0.183 RESID 57 (C): CA 57.416 57.416 56.600 0.816 RESID 57 (C): CB 29.787 29.787 27.841 1.946 RESID 57 (C): H 9.404 9.404 9.368 0.036 RESID 58 (P): HA 4.574 4.574 4.414 0.160 RESID 58 (P): CA 63.796 63.796 64.723 -0.927 RESID 58 (P): CB 31.912 31.912 31.653 0.259 RESID 59 (I): N 122.515 122.515 119.298 3.217 RESID 59 (I): HA 3.919 3.919 3.924 -0.005 RESID 59 (I): CA 62.084 62.084 63.227 -1.143 RESID 59 (I): CB 38.549 38.549 37.995 0.554 RESID 60 (C): N 119.620 119.620 113.864 5.756 RESID 60 (C): HA 5.123 5.123 4.833 0.290 RESID 60 (C): CA 57.924 57.924 58.095 -0.171 RESID 60 (C): CB 31.856 31.856 30.319 1.537 RESID 60 (C): H 8.450 8.450 7.744 0.706 RESID 61 (D): N 119.453 119.453 119.459 -0.006 RESID 61 (D): HA 4.674 4.674 4.518 0.156 RESID 61 (D): CA 55.898 55.898 55.312 0.586 RESID 61 (D): CB 40.449 40.449 38.657 1.792 RESID 61 (D): H 8.069 8.069 8.795 -0.726 RESID 62 (K): N 122.865 122.865 119.717 3.148 RESID 62 (K): HA 4.001 4.001 4.397 -0.396 RESID 62 (K): CA 58.144 58.144 55.905 2.239 RESID 62 (K): CB 33.871 33.871 33.169 0.702 RESID 62 (K): H 8.126 8.126 7.908 0.218 RESID 63 (I): N 123.398 123.398 124.349 -0.951 RESID 63 (I): HA 4.844 4.844 5.049 -0.205 RESID 63 (I): CA 59.855 59.855 60.589 -0.734 RESID 63 (I): CB 39.909 39.909 39.656 0.253 RESID 64 (F): N 124.921 124.921 122.122 2.799 RESID 64 (F): HA 4.865 4.865 4.987 -0.122 RESID 64 (F): CA 54.269 54.269 55.437 -1.168 RESID 64 (F): CB 41.393 41.393 42.574 -1.181 RESID 64 (F): H 9.054 9.054 8.826 0.228 RESID 65 (P): HA 4.611 4.611 4.583 0.028 RESID 65 (P): CA 62.050 62.050 62.751 -0.701 RESID 65 (P): CB 32.625 32.625 32.309 0.316 RESID 66 (A): N 121.923 121.923 124.442 -2.519 RESID 66 (A): HA 3.779 3.779 4.200 -0.421 RESID 66 (A): CA 53.862 53.862 55.454 -1.592 RESID 66 (A): CB 18.144 18.144 18.686 -0.542 RESID 66 (A): H 8.271 8.271 8.350 -0.079 RESID 67 (T): N 104.076 104.076 109.623 -5.547 RESID 67 (T): HA 4.232 4.232 4.262 -0.030 RESID 67 (T): CA 61.824 61.824 63.412 -1.588 RESID 67 (T): CB 68.103 68.103 68.232 -0.129 RESID 68 (E): N 122.788 122.788 121.173 1.615 RESID 68 (E): HA 4.923 4.923 4.681 0.242 RESID 68 (E): CA 54.337 54.337 54.706 -0.369 RESID 68 (E): CB 28.287 28.287 28.946 -0.659 RESID 68 (E): H 7.879 7.879 8.450 -0.571 RESID 69 (K): N 121.136 121.136 120.722 0.414 RESID 69 (K): HA 3.434 3.434 3.684 -0.250 RESID 69 (K): CA 60.410 60.410 60.066 0.343 RESID 69 (K): CB 32.300 32.300 32.341 -0.041 RESID 69 (K): H 7.627 7.627 7.562 0.065 RESID 70 (Q): N 117.013 117.013 117.736 -0.723 RESID 70 (Q): HA 3.918 3.918 4.056 -0.138 RESID 70 (Q): CA 58.663 58.663 58.792 -0.129 RESID 70 (Q): CB 27.753 27.753 28.058 -0.305 RESID 71 (I): N 119.588 119.588 119.368 0.220 RESID 71 (I): HA 3.755 3.755 3.769 -0.014 RESID 71 (I): CA 63.845 63.845 64.471 -0.626 RESID 71 (I): CB 37.637 37.637 37.774 -0.137 RESID 72 (F): N 122.393 122.393 121.526 0.867 RESID 72 (F): HA 2.967 2.967 3.103 -0.136 RESID 72 (F): CA 59.436 59.436 60.866 -1.430 RESID 72 (F): CB 37.406 37.406 38.691 -1.286 RESID 72 (F): H 8.043 8.043 8.460 -0.417 RESID 73 (E): N 119.350 119.350 118.994 0.356 RESID 73 (E): HA 3.235 3.235 3.714 -0.479 RESID 73 (E): CA 59.376 59.376 59.460 -0.084 RESID 73 (E): CB 28.469 28.469 29.435 -0.966 RESID 73 (E): H 8.307 8.307 7.635 0.672 RESID 74 (D): N 120.085 120.085 119.734 0.351 RESID 74 (D): HA 4.368 4.368 4.549 -0.181 RESID 74 (D): CA 56.889 56.889 57.341 -0.452 RESID 74 (D): CB 40.211 40.211 40.764 -0.554 RESID 74 (D): H 8.130 8.130 7.746 0.384 RESID 75 (H): N 120.712 120.712 120.126 0.586 RESID 75 (H): HA 3.988 3.988 4.196 -0.208 RESID 75 (H): CA 59.729 59.729 59.800 -0.071 RESID 75 (H): CB 27.280 27.280 29.960 -2.680 RESID 75 (H): H 8.037 8.037 8.129 -0.092 RESID 76 (V): N 119.276 119.276 119.027 0.249 RESID 76 (V): HA 3.438 3.438 3.839 -0.401 RESID 76 (V): CA 67.043 67.043 66.551 0.492 RESID 76 (V): CB 31.648 31.648 31.163 0.485 RESID 77 (F): N 120.883 120.883 118.820 2.063 RESID 77 (F): HA 4.184 4.184 4.149 0.035 RESID 77 (F): CA 60.538 60.538 61.668 -1.130 RESID 77 (F): CB 38.616 38.616 38.558 0.058 RESID 77 (F): H 7.950 7.950 7.818 0.132 RESID 78 (C): N 116.956 116.956 117.325 -0.369 RESID 78 (C): HA 3.930 3.930 3.990 -0.060 RESID 78 (C): CA 62.375 62.375 63.477 -1.102 RESID 78 (C): CB 26.095 26.095 27.776 -1.681 RESID 78 (C): H 8.017 8.017 7.687 0.330 RESID 79 (H): N 117.041 117.041 118.443 -1.402 RESID 79 (H): HA 4.387 4.387 4.349 0.038 RESID 79 (H): CA 57.910 57.910 58.898 -0.987 RESID 79 (H): CB 28.475 28.475 29.243 -0.768 RESID 79 (H): H 7.229 7.229 7.623 -0.394 RESID 80 (S): N 114.684 114.684 114.118 0.566 RESID 80 (S): HA 4.343 4.343 4.316 0.027 RESID 80 (S): CA 58.448 58.448 59.576 -1.128 RESID 80 (S): CB 63.471 63.471 63.685 -0.214 RESID 80 (S): H 7.902 7.902 7.744 0.158 N HA C CA CB H RESID 51 (Q): 1.095 0.006 ----- -3.245 -0.457 ----- RESID 52 (P): ----- 0.142 ----- -0.397 -0.242 ----- RESID 53 (L): 6.000 0.121 ----- -1.082 1.118 ----- RESID 54 (C): 3.152 -0.606 ----- -0.831 0.483 0.649 RESID 55 (F): 3.158 0.108 ----- -1.625 -2.527 -0.135 RESID 56 (N): 0.243 0.119 ----- -1.106 0.360 ----- RESID 57 (C): 1.814 -0.183 ----- 0.816 1.946 0.036 RESID 58 (P): ----- 0.160 ----- -0.927 0.259 ----- RESID 59 (I): 3.217 -0.005 ----- -1.143 0.554 ----- RESID 60 (C): 5.756 0.290 ----- -0.171 1.537 0.706 RESID 61 (D): -0.006 0.156 ----- 0.586 1.792 -0.726 RESID 62 (K): 3.148 -0.396 ----- 2.239 0.702 0.218 RESID 63 (I): -0.951 -0.205 ----- -0.734 0.253 ----- RESID 64 (F): 2.799 -0.122 ----- -1.168 -1.181 0.228 RESID 65 (P): ----- 0.028 ----- -0.701 0.316 ----- RESID 66 (A): -2.519 -0.421 ----- -1.592 -0.542 -0.079 RESID 67 (T): -5.547 -0.030 ----- -1.588 -0.129 ----- RESID 68 (E): 1.615 0.242 ----- -0.369 -0.659 -0.571 RESID 69 (K): 0.414 -0.250 ----- 0.343 -0.041 0.065 RESID 70 (Q): -0.723 -0.138 ----- -0.129 -0.305 ----- RESID 71 (I): 0.220 -0.014 ----- -0.626 -0.137 ----- RESID 72 (F): 0.867 -0.136 ----- -1.430 -1.286 -0.417 RESID 73 (E): 0.356 -0.479 ----- -0.084 -0.966 0.672 RESID 74 (D): 0.351 -0.181 ----- -0.452 -0.554 0.384 RESID 75 (H): 0.586 -0.208 ----- -0.071 -2.680 -0.092 RESID 76 (V): 0.249 -0.401 ----- 0.492 0.485 ----- RESID 77 (F): 2.063 0.035 ----- -1.130 0.058 0.132 RESID 78 (C): -0.369 -0.060 ----- -1.102 -1.681 0.330 RESID 79 (H): -1.402 0.038 ----- -0.987 -0.768 -0.394 RESID 80 (S): 0.566 0.027 ----- -1.128 -0.214 0.158 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 28 Average Difference: -0.915 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 31 Average Difference: 0.073 +/- 0.221 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: 1.139 ppm Count: 31 Average Difference: 0.639 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 31 Average Difference: 0.155 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 19 Average Difference: -0.057 +/- 0.404 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 121.071 -1.020 RESID 50 (M): HA 4.354 4.354 4.747 -0.393 RESID 50 (M): CA 55.149 55.149 55.433 -0.284 RESID 50 (M): CB 32.514 32.514 34.663 -2.149 RESID 50 (M): H 7.944 7.944 8.423 -0.479 RESID 51 (Q): N 122.311 122.311 122.361 -0.050 RESID 51 (Q): HA 4.514 4.514 4.712 -0.198 RESID 51 (Q): CA 53.303 53.303 54.283 -0.980 RESID 51 (Q): CB 28.782 28.782 30.556 -1.774 RESID 52 (P): HA 4.307 4.307 4.294 0.013 RESID 52 (P): CA 62.481 62.481 63.373 -0.892 RESID 52 (P): CB 31.850 31.850 30.648 1.202 RESID 53 (L): N 121.833 121.833 122.422 -0.589 RESID 53 (L): HA 4.151 4.151 4.384 -0.233 RESID 53 (L): CA 54.932 54.932 54.486 0.446 RESID 53 (L): CB 41.974 41.974 42.211 -0.237 RESID 54 (C): N 115.819 115.819 114.424 1.395 RESID 54 (C): HA 4.395 4.395 4.667 -0.272 RESID 54 (C): CA 56.182 56.182 57.119 -0.937 RESID 54 (C): CB 29.869 29.869 29.605 0.264 RESID 54 (C): H 7.719 7.719 7.276 0.443 RESID 55 (F): N 119.044 119.044 119.418 -0.374 RESID 55 (F): HA 4.498 4.498 4.320 0.178 RESID 55 (F): CA 55.690 55.690 56.903 -1.213 RESID 55 (F): CB 39.981 39.981 41.240 -1.259 RESID 55 (F): H 8.790 8.790 8.857 -0.067 RESID 56 (N): N 119.254 119.254 122.171 -2.917 RESID 56 (N): HA 5.335 5.335 5.148 0.187 RESID 56 (N): CA 51.247 51.247 53.839 -2.592 RESID 56 (N): CB 40.303 40.303 39.285 1.018 RESID 57 (C): N 127.439 127.439 125.181 2.258 RESID 57 (C): HA 4.905 4.905 5.158 -0.253 RESID 57 (C): CA 57.416 57.416 56.462 0.954 RESID 57 (C): CB 29.787 29.787 28.484 1.303 RESID 57 (C): H 9.404 9.404 9.004 0.400 RESID 58 (P): HA 4.574 4.574 4.666 -0.092 RESID 58 (P): CA 63.796 63.796 64.036 -0.240 RESID 58 (P): CB 31.912 31.912 31.230 0.682 RESID 59 (I): N 122.515 122.515 118.116 4.399 RESID 59 (I): HA 3.919 3.919 4.158 -0.239 RESID 59 (I): CA 62.084 62.084 61.781 0.304 RESID 59 (I): CB 38.549 38.549 38.437 0.112 RESID 60 (C): N 119.620 119.620 115.527 4.093 RESID 60 (C): HA 5.123 5.123 4.831 0.292 RESID 60 (C): CA 57.924 57.924 58.244 -0.320 RESID 60 (C): CB 31.856 31.856 30.243 1.613 RESID 60 (C): H 8.450 8.450 7.987 0.463 RESID 61 (D): N 119.453 119.453 120.583 -1.130 RESID 61 (D): HA 4.674 4.674 4.541 0.133 RESID 61 (D): CA 55.898 55.898 55.503 0.395 RESID 61 (D): CB 40.449 40.449 39.531 0.918 RESID 61 (D): H 8.069 8.069 8.344 -0.275 RESID 62 (K): N 122.865 122.865 118.567 4.298 RESID 62 (K): HA 4.001 4.001 4.313 -0.312 RESID 62 (K): CA 58.144 58.144 57.167 0.977 RESID 62 (K): CB 33.871 33.871 33.559 0.312 RESID 62 (K): H 8.126 8.126 7.798 0.328 RESID 63 (I): N 123.398 123.398 117.457 5.941 RESID 63 (I): HA 4.844 4.844 4.825 0.019 RESID 63 (I): CA 59.855 59.855 59.931 -0.076 RESID 63 (I): CB 39.909 39.909 41.510 -1.601 RESID 64 (F): N 124.921 124.921 122.450 2.471 RESID 64 (F): HA 4.865 4.865 5.038 -0.173 RESID 64 (F): CA 54.269 54.269 55.253 -0.984 RESID 64 (F): CB 41.393 41.393 42.365 -0.972 RESID 64 (F): H 9.054 9.054 8.415 0.639 RESID 65 (P): HA 4.611 4.611 4.488 0.123 RESID 65 (P): CA 62.050 62.050 63.071 -1.021 RESID 65 (P): CB 32.625 32.625 31.911 0.714 RESID 66 (A): N 121.923 121.923 125.563 -3.640 RESID 66 (A): HA 3.779 3.779 4.063 -0.284 RESID 66 (A): CA 53.862 53.862 55.064 -1.202 RESID 66 (A): CB 18.144 18.144 18.711 -0.567 RESID 66 (A): H 8.271 8.271 8.214 0.057 RESID 67 (T): N 104.076 104.076 109.413 -5.337 RESID 67 (T): HA 4.232 4.232 4.239 -0.007 RESID 67 (T): CA 61.824 61.824 64.373 -2.549 RESID 67 (T): CB 68.103 68.103 68.595 -0.492 RESID 68 (E): N 122.788 122.788 121.371 1.417 RESID 68 (E): HA 4.923 4.923 4.729 0.194 RESID 68 (E): CA 54.337 54.337 55.040 -0.703 RESID 68 (E): CB 28.287 28.287 28.771 -0.484 RESID 68 (E): H 7.879 7.879 8.085 -0.206 RESID 69 (K): N 121.136 121.136 121.492 -0.356 RESID 69 (K): HA 3.434 3.434 3.807 -0.373 RESID 69 (K): CA 60.410 60.410 59.254 1.157 RESID 69 (K): CB 32.300 32.300 31.970 0.330 RESID 69 (K): H 7.627 7.627 7.679 -0.052 RESID 70 (Q): N 117.013 117.013 117.824 -0.811 RESID 70 (Q): HA 3.918 3.918 4.064 -0.146 RESID 70 (Q): CA 58.663 58.663 59.029 -0.366 RESID 70 (Q): CB 27.753 27.753 28.465 -0.712 RESID 71 (I): N 119.588 119.588 119.689 -0.101 RESID 71 (I): HA 3.755 3.755 3.770 -0.015 RESID 71 (I): CA 63.845 63.845 62.740 1.105 RESID 71 (I): CB 37.637 37.637 36.794 0.843 RESID 72 (F): N 122.393 122.393 121.223 1.170 RESID 72 (F): HA 2.967 2.967 3.280 -0.313 RESID 72 (F): CA 59.436 59.436 60.683 -1.247 RESID 72 (F): CB 37.406 37.406 39.062 -1.656 RESID 72 (F): H 8.043 8.043 8.064 -0.021 RESID 73 (E): N 119.350 119.350 119.665 -0.315 RESID 73 (E): HA 3.235 3.235 3.815 -0.580 RESID 73 (E): CA 59.376 59.376 59.825 -0.449 RESID 73 (E): CB 28.469 28.469 29.313 -0.844 RESID 73 (E): H 8.307 8.307 7.677 0.630 RESID 74 (D): N 120.085 120.085 119.695 0.390 RESID 74 (D): HA 4.368 4.368 4.360 0.008 RESID 74 (D): CA 56.889 56.889 57.812 -0.923 RESID 74 (D): CB 40.211 40.211 40.854 -0.643 RESID 74 (D): H 8.130 8.130 7.809 0.321 RESID 75 (H): N 120.712 120.712 119.853 0.859 RESID 75 (H): HA 3.988 3.988 4.173 -0.185 RESID 75 (H): CA 59.729 59.729 59.687 0.042 RESID 75 (H): CB 27.280 27.280 29.922 -2.642 RESID 75 (H): H 8.037 8.037 7.858 0.179 RESID 76 (V): N 119.276 119.276 119.122 0.154 RESID 76 (V): HA 3.438 3.438 3.824 -0.386 RESID 76 (V): CA 67.043 67.043 66.854 0.189 RESID 76 (V): CB 31.648 31.648 31.435 0.213 RESID 77 (F): N 120.883 120.883 119.541 1.342 RESID 77 (F): HA 4.184 4.184 4.116 0.068 RESID 77 (F): CA 60.538 60.538 61.076 -0.538 RESID 77 (F): CB 38.616 38.616 38.893 -0.277 RESID 77 (F): H 7.950 7.950 7.923 0.027 RESID 78 (C): N 116.956 116.956 117.542 -0.586 RESID 78 (C): HA 3.930 3.930 4.051 -0.121 RESID 78 (C): CA 62.375 62.375 62.901 -0.526 RESID 78 (C): CB 26.095 26.095 27.426 -1.331 RESID 78 (C): H 8.017 8.017 7.666 0.351 RESID 79 (H): N 117.041 117.041 118.089 -1.048 RESID 79 (H): HA 4.387 4.387 4.342 0.045 RESID 79 (H): CA 57.910 57.910 58.640 -0.730 RESID 79 (H): CB 28.475 28.475 29.128 -0.653 RESID 79 (H): H 7.229 7.229 7.603 -0.374 RESID 80 (S): N 114.684 114.684 113.865 0.819 RESID 80 (S): HA 4.343 4.343 4.224 0.119 RESID 80 (S): CA 58.448 58.448 59.288 -0.840 RESID 80 (S): CB 63.471 63.471 63.362 0.109 RESID 80 (S): H 7.902 7.902 7.582 0.320 N HA C CA CB H RESID 51 (Q): -0.050 -0.198 ----- -0.980 -1.774 ----- RESID 52 (P): ----- 0.013 ----- -0.892 1.202 ----- RESID 53 (L): -0.589 -0.233 ----- 0.446 -0.237 ----- RESID 54 (C): 1.395 -0.272 ----- -0.937 0.264 0.443 RESID 55 (F): -0.374 0.178 ----- -1.213 -1.259 -0.067 RESID 56 (N): -2.917 0.187 ----- -2.592 1.018 ----- RESID 57 (C): 2.258 -0.253 ----- 0.954 1.303 0.400 RESID 58 (P): ----- -0.092 ----- -0.240 0.682 ----- RESID 59 (I): 4.399 -0.239 ----- 0.304 0.112 ----- RESID 60 (C): 4.093 0.292 ----- -0.320 1.613 0.463 RESID 61 (D): -1.130 0.133 ----- 0.395 0.918 -0.275 RESID 62 (K): 4.298 -0.312 ----- 0.977 0.312 0.328 RESID 63 (I): 5.941 0.019 ----- -0.076 -1.601 ----- RESID 64 (F): 2.471 -0.173 ----- -0.984 -0.972 0.639 RESID 65 (P): ----- 0.123 ----- -1.021 0.714 ----- RESID 66 (A): -3.640 -0.284 ----- -1.202 -0.567 0.057 RESID 67 (T): -5.337 -0.007 ----- -2.549 -0.492 ----- RESID 68 (E): 1.417 0.194 ----- -0.703 -0.484 -0.206 RESID 69 (K): -0.356 -0.373 ----- 1.157 0.330 -0.052 RESID 70 (Q): -0.811 -0.146 ----- -0.366 -0.712 ----- RESID 71 (I): -0.101 -0.015 ----- 1.105 0.843 ----- RESID 72 (F): 1.170 -0.313 ----- -1.247 -1.656 -0.021 RESID 73 (E): -0.315 -0.580 ----- -0.449 -0.844 0.630 RESID 74 (D): 0.390 0.008 ----- -0.923 -0.643 0.321 RESID 75 (H): 0.859 -0.185 ----- 0.042 -2.642 0.179 RESID 76 (V): 0.154 -0.386 ----- 0.189 0.213 ----- RESID 77 (F): 1.342 0.068 ----- -0.538 -0.277 0.027 RESID 78 (C): -0.586 -0.121 ----- -0.526 -1.331 0.351 RESID 79 (H): -1.048 0.045 ----- -0.730 -0.653 -0.374 RESID 80 (S): 0.819 0.119 ----- -0.840 0.109 0.320 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 28 Average Difference: -0.455 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 31 Average Difference: 0.103 +/- 0.213 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: 1.000 ppm Count: 31 Average Difference: 0.453 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 31 Average Difference: 0.279 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 19 Average Difference: -0.141 +/- 0.330 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 120.163 -0.112 RESID 50 (M): HA 4.354 4.354 4.617 -0.263 RESID 50 (M): CA 55.149 55.149 55.623 -0.474 RESID 50 (M): CB 32.514 32.514 33.569 -1.055 RESID 50 (M): H 7.944 7.944 8.479 -0.535 RESID 51 (Q): N 122.311 122.311 117.445 4.866 RESID 51 (Q): HA 4.514 4.514 4.204 0.310 RESID 51 (Q): CA 53.303 53.303 55.798 -2.495 RESID 51 (Q): CB 28.782 28.782 28.282 0.500 RESID 52 (P): HA 4.307 4.307 4.407 -0.100 RESID 52 (P): CA 62.481 62.481 63.684 -1.203 RESID 52 (P): CB 31.850 31.850 32.029 -0.179 RESID 53 (L): N 121.833 121.833 118.076 3.757 RESID 53 (L): HA 4.151 4.151 4.225 -0.074 RESID 53 (L): CA 54.932 54.932 55.085 -0.153 RESID 53 (L): CB 41.974 41.974 42.304 -0.330 RESID 54 (C): N 115.819 115.819 115.318 0.501 RESID 54 (C): HA 4.395 4.395 4.164 0.231 RESID 54 (C): CA 56.182 56.182 57.044 -0.862 RESID 54 (C): CB 29.869 29.869 31.825 -1.956 RESID 54 (C): H 7.719 7.719 7.059 0.660 RESID 55 (F): N 119.044 119.044 117.872 1.172 RESID 55 (F): HA 4.498 4.498 4.483 0.015 RESID 55 (F): CA 55.690 55.690 56.267 -0.578 RESID 55 (F): CB 39.981 39.981 40.683 -0.702 RESID 55 (F): H 8.790 8.790 8.789 0.001 RESID 56 (N): N 119.254 119.254 121.536 -2.282 RESID 56 (N): HA 5.335 5.335 5.286 0.049 RESID 56 (N): CA 51.247 51.247 51.965 -0.718 RESID 56 (N): CB 40.303 40.303 39.141 1.162 RESID 57 (C): N 127.439 127.439 124.945 2.494 RESID 57 (C): HA 4.905 4.905 4.984 -0.079 RESID 57 (C): CA 57.416 57.416 56.610 0.806 RESID 57 (C): CB 29.787 29.787 27.795 1.992 RESID 57 (C): H 9.404 9.404 8.487 0.917 RESID 58 (P): HA 4.574 4.574 4.418 0.156 RESID 58 (P): CA 63.796 63.796 64.705 -0.909 RESID 58 (P): CB 31.912 31.912 31.759 0.153 RESID 59 (I): N 122.515 122.515 119.618 2.897 RESID 59 (I): HA 3.919 3.919 3.884 0.035 RESID 59 (I): CA 62.084 62.084 63.240 -1.157 RESID 59 (I): CB 38.549 38.549 37.842 0.707 RESID 60 (C): N 119.620 119.620 114.354 5.266 RESID 60 (C): HA 5.123 5.123 4.753 0.370 RESID 60 (C): CA 57.924 57.924 58.235 -0.311 RESID 60 (C): CB 31.856 31.856 29.604 2.252 RESID 60 (C): H 8.450 8.450 7.761 0.689 RESID 61 (D): N 119.453 119.453 119.949 -0.496 RESID 61 (D): HA 4.674 4.674 4.414 0.260 RESID 61 (D): CA 55.898 55.898 55.423 0.475 RESID 61 (D): CB 40.449 40.449 39.481 0.968 RESID 61 (D): H 8.069 8.069 8.529 -0.460 RESID 62 (K): N 122.865 122.865 118.024 4.841 RESID 62 (K): HA 4.001 4.001 4.431 -0.430 RESID 62 (K): CA 58.144 58.144 55.800 2.344 RESID 62 (K): CB 33.871 33.871 34.156 -0.285 RESID 62 (K): H 8.126 8.126 7.731 0.395 RESID 63 (I): N 123.398 123.398 117.714 5.684 RESID 63 (I): HA 4.844 4.844 4.776 0.068 RESID 63 (I): CA 59.855 59.855 60.060 -0.205 RESID 63 (I): CB 39.909 39.909 42.133 -2.224 RESID 64 (F): N 124.921 124.921 122.492 2.429 RESID 64 (F): HA 4.865 4.865 5.083 -0.218 RESID 64 (F): CA 54.269 54.269 55.485 -1.216 RESID 64 (F): CB 41.393 41.393 43.130 -1.737 RESID 64 (F): H 9.054 9.054 9.013 0.041 RESID 65 (P): HA 4.611 4.611 4.136 0.475 RESID 65 (P): CA 62.050 62.050 62.855 -0.805 RESID 65 (P): CB 32.625 32.625 32.093 0.532 RESID 66 (A): N 121.923 121.923 124.428 -2.505 RESID 66 (A): HA 3.779 3.779 3.330 0.449 RESID 66 (A): CA 53.862 53.862 54.751 -0.889 RESID 66 (A): CB 18.144 18.144 18.626 -0.482 RESID 66 (A): H 8.271 8.271 8.429 -0.158 RESID 67 (T): N 104.076 104.076 109.288 -5.212 RESID 67 (T): HA 4.232 4.232 4.208 0.024 RESID 67 (T): CA 61.824 61.824 64.228 -2.404 RESID 67 (T): CB 68.103 68.103 68.763 -0.660 RESID 68 (E): N 122.788 122.788 120.977 1.811 RESID 68 (E): HA 4.923 4.923 4.654 0.269 RESID 68 (E): CA 54.337 54.337 55.478 -1.141 RESID 68 (E): CB 28.287 28.287 29.319 -1.032 RESID 68 (E): H 7.879 7.879 7.796 0.083 RESID 69 (K): N 121.136 121.136 121.131 0.005 RESID 69 (K): HA 3.434 3.434 4.176 -0.742 RESID 69 (K): CA 60.410 60.410 59.805 0.605 RESID 69 (K): CB 32.300 32.300 32.459 -0.159 RESID 69 (K): H 7.627 7.627 7.918 -0.291 RESID 70 (Q): N 117.013 117.013 118.470 -1.457 RESID 70 (Q): HA 3.918 3.918 4.173 -0.255 RESID 70 (Q): CA 58.663 58.663 59.188 -0.525 RESID 70 (Q): CB 27.753 27.753 28.427 -0.674 RESID 71 (I): N 119.588 119.588 119.684 -0.096 RESID 71 (I): HA 3.755 3.755 3.790 -0.035 RESID 71 (I): CA 63.845 63.845 64.531 -0.686 RESID 71 (I): CB 37.637 37.637 37.820 -0.183 RESID 72 (F): N 122.393 122.393 121.281 1.112 RESID 72 (F): HA 2.967 2.967 3.163 -0.196 RESID 72 (F): CA 59.436 59.436 60.959 -1.523 RESID 72 (F): CB 37.406 37.406 39.093 -1.687 RESID 72 (F): H 8.043 8.043 8.356 -0.313 RESID 73 (E): N 119.350 119.350 119.045 0.305 RESID 73 (E): HA 3.235 3.235 3.743 -0.508 RESID 73 (E): CA 59.376 59.376 59.410 -0.034 RESID 73 (E): CB 28.469 28.469 29.425 -0.956 RESID 73 (E): H 8.307 8.307 7.790 0.517 RESID 74 (D): N 120.085 120.085 120.080 0.005 RESID 74 (D): HA 4.368 4.368 4.563 -0.195 RESID 74 (D): CA 56.889 56.889 57.233 -0.344 RESID 74 (D): CB 40.211 40.211 41.151 -0.940 RESID 74 (D): H 8.130 8.130 7.745 0.385 RESID 75 (H): N 120.712 120.712 120.072 0.640 RESID 75 (H): HA 3.988 3.988 4.225 -0.237 RESID 75 (H): CA 59.729 59.729 59.510 0.219 RESID 75 (H): CB 27.280 27.280 29.876 -2.596 RESID 75 (H): H 8.037 8.037 8.045 -0.008 RESID 76 (V): N 119.276 119.276 118.746 0.530 RESID 76 (V): HA 3.438 3.438 3.779 -0.341 RESID 76 (V): CA 67.043 67.043 66.385 0.658 RESID 76 (V): CB 31.648 31.648 31.176 0.472 RESID 77 (F): N 120.883 120.883 118.954 1.929 RESID 77 (F): HA 4.184 4.184 4.178 0.006 RESID 77 (F): CA 60.538 60.538 61.568 -1.030 RESID 77 (F): CB 38.616 38.616 38.323 0.293 RESID 77 (F): H 7.950 7.950 7.981 -0.031 RESID 78 (C): N 116.956 116.956 117.192 -0.236 RESID 78 (C): HA 3.930 3.930 4.026 -0.096 RESID 78 (C): CA 62.375 62.375 63.321 -0.946 RESID 78 (C): CB 26.095 26.095 27.623 -1.528 RESID 78 (C): H 8.017 8.017 7.678 0.339 RESID 79 (H): N 117.041 117.041 118.362 -1.321 RESID 79 (H): HA 4.387 4.387 4.372 0.015 RESID 79 (H): CA 57.910 57.910 58.577 -0.667 RESID 79 (H): CB 28.475 28.475 29.257 -0.782 RESID 79 (H): H 7.229 7.229 7.667 -0.438 RESID 80 (S): N 114.684 114.684 114.040 0.644 RESID 80 (S): HA 4.343 4.343 4.380 -0.037 RESID 80 (S): CA 58.448 58.448 59.564 -1.116 RESID 80 (S): CB 63.471 63.471 63.704 -0.233 RESID 80 (S): H 7.902 7.902 7.736 0.166 N HA C CA CB H RESID 51 (Q): 4.866 0.310 ----- -2.495 0.500 ----- RESID 52 (P): ----- -0.100 ----- -1.203 -0.179 ----- RESID 53 (L): 3.757 -0.074 ----- -0.153 -0.330 ----- RESID 54 (C): 0.501 0.231 ----- -0.862 -1.956 0.660 RESID 55 (F): 1.172 0.015 ----- -0.578 -0.702 0.001 RESID 56 (N): -2.282 0.049 ----- -0.718 1.162 ----- RESID 57 (C): 2.494 -0.079 ----- 0.806 1.992 0.917 RESID 58 (P): ----- 0.156 ----- -0.909 0.153 ----- RESID 59 (I): 2.897 0.035 ----- -1.157 0.707 ----- RESID 60 (C): 5.266 0.370 ----- -0.311 2.252 0.689 RESID 61 (D): -0.496 0.260 ----- 0.475 0.968 -0.460 RESID 62 (K): 4.841 -0.430 ----- 2.344 -0.285 0.395 RESID 63 (I): 5.684 0.068 ----- -0.205 -2.224 ----- RESID 64 (F): 2.429 -0.218 ----- -1.216 -1.737 0.041 RESID 65 (P): ----- 0.475 ----- -0.805 0.532 ----- RESID 66 (A): -2.505 0.449 ----- -0.889 -0.482 -0.158 RESID 67 (T): -5.212 0.024 ----- -2.404 -0.660 ----- RESID 68 (E): 1.811 0.269 ----- -1.141 -1.032 0.083 RESID 69 (K): 0.005 -0.742 ----- 0.605 -0.159 -0.291 RESID 70 (Q): -1.457 -0.255 ----- -0.525 -0.674 ----- RESID 71 (I): -0.096 -0.035 ----- -0.686 -0.183 ----- RESID 72 (F): 1.112 -0.196 ----- -1.523 -1.687 -0.313 RESID 73 (E): 0.305 -0.508 ----- -0.034 -0.956 0.517 RESID 74 (D): 0.005 -0.195 ----- -0.344 -0.940 0.385 RESID 75 (H): 0.640 -0.237 ----- 0.219 -2.596 -0.008 RESID 76 (V): 0.530 -0.341 ----- 0.658 0.472 ----- RESID 77 (F): 1.929 0.006 ----- -1.030 0.293 -0.031 RESID 78 (C): -0.236 -0.096 ----- -0.946 -1.528 0.339 RESID 79 (H): -1.321 0.015 ----- -0.667 -0.782 -0.438 RESID 80 (S): 0.644 -0.037 ----- -1.116 -0.233 0.166 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 28 Average Difference: -0.970 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 31 Average Difference: 0.035 +/- 0.277 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: 1.076 ppm Count: 31 Average Difference: 0.558 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 31 Average Difference: 0.366 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 19 Average Difference: -0.103 +/- 0.420 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 124.011 -3.960 RESID 50 (M): HA 4.354 4.354 4.636 -0.282 RESID 50 (M): CA 55.149 55.149 55.524 -0.375 RESID 50 (M): CB 32.514 32.514 33.070 -0.556 RESID 50 (M): H 7.944 7.944 8.537 -0.593 RESID 51 (Q): N 122.311 122.311 124.717 -2.406 RESID 51 (Q): HA 4.514 4.514 4.526 -0.012 RESID 51 (Q): CA 53.303 53.303 54.306 -1.003 RESID 51 (Q): CB 28.782 28.782 29.101 -0.319 RESID 52 (P): HA 4.307 4.307 4.162 0.145 RESID 52 (P): CA 62.481 62.481 63.739 -1.258 RESID 52 (P): CB 31.850 31.850 31.918 -0.068 RESID 53 (L): N 121.833 121.833 116.670 5.163 RESID 53 (L): HA 4.151 4.151 3.928 0.223 RESID 53 (L): CA 54.932 54.932 54.976 -0.044 RESID 53 (L): CB 41.974 41.974 40.690 1.284 RESID 54 (C): N 115.819 115.819 114.917 0.902 RESID 54 (C): HA 4.395 4.395 4.595 -0.200 RESID 54 (C): CA 56.182 56.182 57.716 -1.534 RESID 54 (C): CB 29.869 29.869 30.357 -0.488 RESID 54 (C): H 7.719 7.719 7.274 0.445 RESID 55 (F): N 119.044 119.044 119.980 -0.936 RESID 55 (F): HA 4.498 4.498 4.383 0.115 RESID 55 (F): CA 55.690 55.690 57.139 -1.449 RESID 55 (F): CB 39.981 39.981 42.462 -2.481 RESID 55 (F): H 8.790 8.790 9.158 -0.368 RESID 56 (N): N 119.254 119.254 121.743 -2.489 RESID 56 (N): HA 5.335 5.335 5.005 0.330 RESID 56 (N): CA 51.247 51.247 52.281 -1.034 RESID 56 (N): CB 40.303 40.303 39.364 0.939 RESID 57 (C): N 127.439 127.439 124.100 3.339 RESID 57 (C): HA 4.905 4.905 5.247 -0.342 RESID 57 (C): CA 57.416 57.416 56.381 1.035 RESID 57 (C): CB 29.787 29.787 28.492 1.295 RESID 57 (C): H 9.404 9.404 8.905 0.499 RESID 58 (P): HA 4.574 4.574 4.637 -0.063 RESID 58 (P): CA 63.796 63.796 63.703 0.094 RESID 58 (P): CB 31.912 31.912 31.082 0.830 RESID 59 (I): N 122.515 122.515 118.723 3.792 RESID 59 (I): HA 3.919 3.919 4.171 -0.252 RESID 59 (I): CA 62.084 62.084 62.166 -0.082 RESID 59 (I): CB 38.549 38.549 38.988 -0.439 RESID 60 (C): N 119.620 119.620 116.233 3.387 RESID 60 (C): HA 5.123 5.123 4.825 0.298 RESID 60 (C): CA 57.924 57.924 58.492 -0.569 RESID 60 (C): CB 31.856 31.856 30.039 1.817 RESID 60 (C): H 8.450 8.450 7.860 0.590 RESID 61 (D): N 119.453 119.453 119.231 0.222 RESID 61 (D): HA 4.674 4.674 4.474 0.200 RESID 61 (D): CA 55.898 55.898 55.418 0.480 RESID 61 (D): CB 40.449 40.449 39.532 0.917 RESID 61 (D): H 8.069 8.069 8.228 -0.159 RESID 62 (K): N 122.865 122.865 119.058 3.807 RESID 62 (K): HA 4.001 4.001 4.022 -0.021 RESID 62 (K): CA 58.144 58.144 57.124 1.020 RESID 62 (K): CB 33.871 33.871 32.753 1.118 RESID 62 (K): H 8.126 8.126 7.608 0.518 RESID 63 (I): N 123.398 123.398 123.290 0.108 RESID 63 (I): HA 4.844 4.844 4.857 -0.013 RESID 63 (I): CA 59.855 59.855 59.316 0.539 RESID 63 (I): CB 39.909 39.909 40.600 -0.691 RESID 64 (F): N 124.921 124.921 122.781 2.140 RESID 64 (F): HA 4.865 4.865 5.058 -0.193 RESID 64 (F): CA 54.269 54.269 55.043 -0.774 RESID 64 (F): CB 41.393 41.393 39.629 1.764 RESID 64 (F): H 9.054 9.054 9.076 -0.022 RESID 65 (P): HA 4.611 4.611 4.480 0.131 RESID 65 (P): CA 62.050 62.050 62.614 -0.564 RESID 65 (P): CB 32.625 32.625 32.104 0.521 RESID 66 (A): N 121.923 121.923 123.581 -1.658 RESID 66 (A): HA 3.779 3.779 4.161 -0.382 RESID 66 (A): CA 53.862 53.862 55.084 -1.222 RESID 66 (A): CB 18.144 18.144 18.872 -0.728 RESID 66 (A): H 8.271 8.271 8.114 0.157 RESID 67 (T): N 104.076 104.076 108.803 -4.727 RESID 67 (T): HA 4.232 4.232 4.246 -0.014 RESID 67 (T): CA 61.824 61.824 63.818 -1.994 RESID 67 (T): CB 68.103 68.103 68.582 -0.479 RESID 68 (E): N 122.788 122.788 121.324 1.464 RESID 68 (E): HA 4.923 4.923 4.653 0.270 RESID 68 (E): CA 54.337 54.337 55.780 -1.443 RESID 68 (E): CB 28.287 28.287 29.237 -0.950 RESID 68 (E): H 7.879 7.879 7.720 0.159 RESID 69 (K): N 121.136 121.136 119.765 1.371 RESID 69 (K): HA 3.434 3.434 3.718 -0.284 RESID 69 (K): CA 60.410 60.410 59.333 1.077 RESID 69 (K): CB 32.300 32.300 31.438 0.862 RESID 69 (K): H 7.627 7.627 7.661 -0.034 RESID 70 (Q): N 117.013 117.013 118.932 -1.919 RESID 70 (Q): HA 3.918 3.918 4.034 -0.116 RESID 70 (Q): CA 58.663 58.663 58.730 -0.067 RESID 70 (Q): CB 27.753 27.753 28.161 -0.408 RESID 71 (I): N 119.588 119.588 119.596 -0.008 RESID 71 (I): HA 3.755 3.755 3.646 0.109 RESID 71 (I): CA 63.845 63.845 64.162 -0.317 RESID 71 (I): CB 37.637 37.637 37.387 0.250 RESID 72 (F): N 122.393 122.393 121.394 0.999 RESID 72 (F): HA 2.967 2.967 3.461 -0.494 RESID 72 (F): CA 59.436 59.436 60.029 -0.593 RESID 72 (F): CB 37.406 37.406 38.344 -0.938 RESID 72 (F): H 8.043 8.043 7.984 0.059 RESID 73 (E): N 119.350 119.350 118.723 0.627 RESID 73 (E): HA 3.235 3.235 3.634 -0.399 RESID 73 (E): CA 59.376 59.376 59.317 0.059 RESID 73 (E): CB 28.469 28.469 29.248 -0.779 RESID 73 (E): H 8.307 8.307 7.643 0.664 RESID 74 (D): N 120.085 120.085 120.086 -0.001 RESID 74 (D): HA 4.368 4.368 4.468 -0.100 RESID 74 (D): CA 56.889 56.889 57.995 -1.107 RESID 74 (D): CB 40.211 40.211 40.935 -0.724 RESID 74 (D): H 8.130 8.130 7.763 0.367 RESID 75 (H): N 120.712 120.712 120.183 0.529 RESID 75 (H): HA 3.988 3.988 4.289 -0.301 RESID 75 (H): CA 59.729 59.729 59.770 -0.041 RESID 75 (H): CB 27.280 27.280 30.266 -2.986 RESID 75 (H): H 8.037 8.037 8.297 -0.260 RESID 76 (V): N 119.276 119.276 118.937 0.339 RESID 76 (V): HA 3.438 3.438 4.008 -0.571 RESID 76 (V): CA 67.043 67.043 66.744 0.299 RESID 76 (V): CB 31.648 31.648 31.216 0.432 RESID 77 (F): N 120.883 120.883 120.317 0.566 RESID 77 (F): HA 4.184 4.184 4.171 0.013 RESID 77 (F): CA 60.538 60.538 61.138 -0.600 RESID 77 (F): CB 38.616 38.616 38.509 0.107 RESID 77 (F): H 7.950 7.950 8.094 -0.144 RESID 78 (C): N 116.956 116.956 117.068 -0.112 RESID 78 (C): HA 3.930 3.930 3.754 0.176 RESID 78 (C): CA 62.375 62.375 63.916 -1.541 RESID 78 (C): CB 26.095 26.095 27.530 -1.435 RESID 78 (C): H 8.017 8.017 7.642 0.375 RESID 79 (H): N 117.041 117.041 118.248 -1.207 RESID 79 (H): HA 4.387 4.387 4.339 0.048 RESID 79 (H): CA 57.910 57.910 58.627 -0.717 RESID 79 (H): CB 28.475 28.475 29.187 -0.712 RESID 79 (H): H 7.229 7.229 7.676 -0.447 RESID 80 (S): N 114.684 114.684 113.891 0.793 RESID 80 (S): HA 4.343 4.343 4.290 0.053 RESID 80 (S): CA 58.448 58.448 59.554 -1.106 RESID 80 (S): CB 63.471 63.471 63.643 -0.172 RESID 80 (S): H 7.902 7.902 7.614 0.288 N HA C CA CB H RESID 51 (Q): -2.406 -0.012 ----- -1.003 -0.319 ----- RESID 52 (P): ----- 0.145 ----- -1.258 -0.068 ----- RESID 53 (L): 5.163 0.223 ----- -0.044 1.284 ----- RESID 54 (C): 0.902 -0.200 ----- -1.534 -0.488 0.445 RESID 55 (F): -0.936 0.115 ----- -1.449 -2.481 -0.368 RESID 56 (N): -2.489 0.330 ----- -1.034 0.939 ----- RESID 57 (C): 3.339 -0.342 ----- 1.035 1.295 0.499 RESID 58 (P): ----- -0.063 ----- 0.094 0.830 ----- RESID 59 (I): 3.792 -0.252 ----- -0.082 -0.439 ----- RESID 60 (C): 3.387 0.298 ----- -0.569 1.817 0.590 RESID 61 (D): 0.222 0.200 ----- 0.480 0.917 -0.159 RESID 62 (K): 3.807 -0.021 ----- 1.020 1.118 0.518 RESID 63 (I): 0.108 -0.013 ----- 0.539 -0.691 ----- RESID 64 (F): 2.140 -0.193 ----- -0.774 1.764 -0.022 RESID 65 (P): ----- 0.131 ----- -0.564 0.521 ----- RESID 66 (A): -1.658 -0.382 ----- -1.222 -0.728 0.157 RESID 67 (T): -4.727 -0.014 ----- -1.994 -0.479 ----- RESID 68 (E): 1.464 0.270 ----- -1.443 -0.950 0.159 RESID 69 (K): 1.371 -0.284 ----- 1.077 0.862 -0.034 RESID 70 (Q): -1.919 -0.116 ----- -0.067 -0.408 ----- RESID 71 (I): -0.008 0.109 ----- -0.317 0.250 ----- RESID 72 (F): 0.999 -0.494 ----- -0.593 -0.938 0.059 RESID 73 (E): 0.627 -0.399 ----- 0.059 -0.779 0.664 RESID 74 (D): -0.001 -0.100 ----- -1.107 -0.724 0.367 RESID 75 (H): 0.529 -0.301 ----- -0.041 -2.986 -0.260 RESID 76 (V): 0.339 -0.571 ----- 0.299 0.432 ----- RESID 77 (F): 0.566 0.013 ----- -0.600 0.107 -0.144 RESID 78 (C): -0.112 0.176 ----- -1.541 -1.435 0.375 RESID 79 (H): -1.207 0.048 ----- -0.717 -0.712 -0.447 RESID 80 (S): 0.793 0.053 ----- -1.106 -0.172 0.288 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 28 Average Difference: -0.362 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 31 Average Difference: 0.062 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 31 Average Difference: 0.478 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 31 Average Difference: 0.104 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 19 Average Difference: -0.110 +/- 0.372 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 121.991 -1.940 RESID 50 (M): HA 4.354 4.354 4.622 -0.268 RESID 50 (M): CA 55.149 55.149 55.667 -0.518 RESID 50 (M): CB 32.514 32.514 33.292 -0.778 RESID 50 (M): H 7.944 7.944 8.097 -0.153 RESID 51 (Q): N 122.311 122.311 121.568 0.743 RESID 51 (Q): HA 4.514 4.514 4.670 -0.156 RESID 51 (Q): CA 53.303 53.303 54.650 -1.347 RESID 51 (Q): CB 28.782 28.782 30.970 -2.188 RESID 52 (P): HA 4.307 4.307 4.319 -0.012 RESID 52 (P): CA 62.481 62.481 62.774 -0.293 RESID 52 (P): CB 31.850 31.850 32.306 -0.456 RESID 53 (L): N 121.833 121.833 118.592 3.241 RESID 53 (L): HA 4.151 4.151 4.447 -0.296 RESID 53 (L): CA 54.932 54.932 54.834 0.098 RESID 53 (L): CB 41.974 41.974 41.813 0.161 RESID 54 (C): N 115.819 115.819 112.800 3.019 RESID 54 (C): HA 4.395 4.395 4.321 0.074 RESID 54 (C): CA 56.182 56.182 56.728 -0.546 RESID 54 (C): CB 29.869 29.869 29.109 0.760 RESID 54 (C): H 7.719 7.719 7.181 0.538 RESID 55 (F): N 119.044 119.044 116.179 2.865 RESID 55 (F): HA 4.498 4.498 4.541 -0.043 RESID 55 (F): CA 55.690 55.690 56.510 -0.820 RESID 55 (F): CB 39.981 39.981 41.569 -1.588 RESID 55 (F): H 8.790 8.790 8.710 0.080 RESID 56 (N): N 119.254 119.254 118.357 0.897 RESID 56 (N): HA 5.335 5.335 5.058 0.277 RESID 56 (N): CA 51.247 51.247 52.633 -1.387 RESID 56 (N): CB 40.303 40.303 40.855 -0.552 RESID 57 (C): N 127.439 127.439 125.864 1.575 RESID 57 (C): HA 4.905 4.905 5.227 -0.322 RESID 57 (C): CA 57.416 57.416 56.593 0.823 RESID 57 (C): CB 29.787 29.787 27.854 1.933 RESID 57 (C): H 9.404 9.404 9.242 0.162 RESID 58 (P): HA 4.574 4.574 4.474 0.100 RESID 58 (P): CA 63.796 63.796 64.966 -1.170 RESID 58 (P): CB 31.912 31.912 31.577 0.335 RESID 59 (I): N 122.515 122.515 119.373 3.142 RESID 59 (I): HA 3.919 3.919 3.965 -0.046 RESID 59 (I): CA 62.084 62.084 63.059 -0.975 RESID 59 (I): CB 38.549 38.549 37.985 0.564 RESID 60 (C): N 119.620 119.620 114.303 5.317 RESID 60 (C): HA 5.123 5.123 4.761 0.362 RESID 60 (C): CA 57.924 57.924 58.589 -0.665 RESID 60 (C): CB 31.856 31.856 30.430 1.426 RESID 60 (C): H 8.450 8.450 7.877 0.573 RESID 61 (D): N 119.453 119.453 120.412 -0.959 RESID 61 (D): HA 4.674 4.674 4.527 0.147 RESID 61 (D): CA 55.898 55.898 55.404 0.494 RESID 61 (D): CB 40.449 40.449 39.336 1.113 RESID 61 (D): H 8.069 8.069 8.606 -0.537 RESID 62 (K): N 122.865 122.865 119.618 3.247 RESID 62 (K): HA 4.001 4.001 4.399 -0.398 RESID 62 (K): CA 58.144 58.144 55.625 2.519 RESID 62 (K): CB 33.871 33.871 33.225 0.646 RESID 62 (K): H 8.126 8.126 7.815 0.311 RESID 63 (I): N 123.398 123.398 124.507 -1.109 RESID 63 (I): HA 4.844 4.844 4.598 0.246 RESID 63 (I): CA 59.855 59.855 61.176 -1.321 RESID 63 (I): CB 39.909 39.909 39.168 0.741 RESID 64 (F): N 124.921 124.921 121.857 3.064 RESID 64 (F): HA 4.865 4.865 4.953 -0.088 RESID 64 (F): CA 54.269 54.269 55.688 -1.419 RESID 64 (F): CB 41.393 41.393 42.690 -1.296 RESID 64 (F): H 9.054 9.054 8.738 0.316 RESID 65 (P): HA 4.611 4.611 4.307 0.304 RESID 65 (P): CA 62.050 62.050 63.211 -1.161 RESID 65 (P): CB 32.625 32.625 32.104 0.521 RESID 66 (A): N 121.923 121.923 123.583 -1.660 RESID 66 (A): HA 3.779 3.779 4.053 -0.274 RESID 66 (A): CA 53.862 53.862 55.071 -1.209 RESID 66 (A): CB 18.144 18.144 18.808 -0.664 RESID 66 (A): H 8.271 8.271 8.226 0.045 RESID 67 (T): N 104.076 104.076 109.698 -5.622 RESID 67 (T): HA 4.232 4.232 4.223 0.009 RESID 67 (T): CA 61.824 61.824 64.391 -2.567 RESID 67 (T): CB 68.103 68.103 68.806 -0.703 RESID 68 (E): N 122.788 122.788 120.769 2.019 RESID 68 (E): HA 4.923 4.923 4.650 0.273 RESID 68 (E): CA 54.337 54.337 55.515 -1.178 RESID 68 (E): CB 28.287 28.287 29.496 -1.209 RESID 68 (E): H 7.879 7.879 7.800 0.079 RESID 69 (K): N 121.136 121.136 120.833 0.303 RESID 69 (K): HA 3.434 3.434 4.047 -0.613 RESID 69 (K): CA 60.410 60.410 60.194 0.216 RESID 69 (K): CB 32.300 32.300 32.499 -0.199 RESID 69 (K): H 7.627 7.627 7.646 -0.019 RESID 70 (Q): N 117.013 117.013 118.252 -1.239 RESID 70 (Q): HA 3.918 3.918 4.086 -0.168 RESID 70 (Q): CA 58.663 58.663 58.604 0.059 RESID 70 (Q): CB 27.753 27.753 27.986 -0.234 RESID 71 (I): N 119.588 119.588 119.634 -0.046 RESID 71 (I): HA 3.755 3.755 3.765 -0.010 RESID 71 (I): CA 63.845 63.845 64.205 -0.360 RESID 71 (I): CB 37.637 37.637 37.688 -0.051 RESID 72 (F): N 122.393 122.393 121.351 1.042 RESID 72 (F): HA 2.967 2.967 3.016 -0.049 RESID 72 (F): CA 59.436 59.436 60.070 -0.634 RESID 72 (F): CB 37.406 37.406 38.641 -1.235 RESID 72 (F): H 8.043 8.043 8.348 -0.305 RESID 73 (E): N 119.350 119.350 118.782 0.568 RESID 73 (E): HA 3.235 3.235 3.747 -0.512 RESID 73 (E): CA 59.376 59.376 59.681 -0.305 RESID 73 (E): CB 28.469 28.469 29.347 -0.878 RESID 73 (E): H 8.307 8.307 7.754 0.553 RESID 74 (D): N 120.085 120.085 119.679 0.406 RESID 74 (D): HA 4.368 4.368 4.417 -0.049 RESID 74 (D): CA 56.889 56.889 56.977 -0.088 RESID 74 (D): CB 40.211 40.211 40.479 -0.268 RESID 74 (D): H 8.130 8.130 7.775 0.355 RESID 75 (H): N 120.712 120.712 120.269 0.443 RESID 75 (H): HA 3.988 3.988 4.258 -0.270 RESID 75 (H): CA 59.729 59.729 59.648 0.081 RESID 75 (H): CB 27.280 27.280 30.048 -2.768 RESID 75 (H): H 8.037 8.037 8.140 -0.103 RESID 76 (V): N 119.276 119.276 118.860 0.416 RESID 76 (V): HA 3.438 3.438 3.853 -0.415 RESID 76 (V): CA 67.043 67.043 66.626 0.417 RESID 76 (V): CB 31.648 31.648 31.350 0.298 RESID 77 (F): N 120.883 120.883 118.529 2.354 RESID 77 (F): HA 4.184 4.184 4.227 -0.043 RESID 77 (F): CA 60.538 60.538 61.707 -1.169 RESID 77 (F): CB 38.616 38.616 38.757 -0.141 RESID 77 (F): H 7.950 7.950 8.033 -0.083 RESID 78 (C): N 116.956 116.956 117.711 -0.755 RESID 78 (C): HA 3.930 3.930 4.034 -0.104 RESID 78 (C): CA 62.375 62.375 63.470 -1.095 RESID 78 (C): CB 26.095 26.095 26.855 -0.760 RESID 78 (C): H 8.017 8.017 7.664 0.353 RESID 79 (H): N 117.041 117.041 118.340 -1.299 RESID 79 (H): HA 4.387 4.387 4.380 0.007 RESID 79 (H): CA 57.910 57.910 58.691 -0.781 RESID 79 (H): CB 28.475 28.475 29.359 -0.884 RESID 79 (H): H 7.229 7.229 7.742 -0.513 RESID 80 (S): N 114.684 114.684 113.922 0.762 RESID 80 (S): HA 4.343 4.343 4.270 0.073 RESID 80 (S): CA 58.448 58.448 59.910 -1.462 RESID 80 (S): CB 63.471 63.471 63.557 -0.086 RESID 80 (S): H 7.902 7.902 7.769 0.133 N HA C CA CB H RESID 51 (Q): 0.743 -0.156 ----- -1.347 -2.188 ----- RESID 52 (P): ----- -0.012 ----- -0.293 -0.456 ----- RESID 53 (L): 3.241 -0.296 ----- 0.098 0.161 ----- RESID 54 (C): 3.019 0.074 ----- -0.546 0.760 0.538 RESID 55 (F): 2.865 -0.043 ----- -0.820 -1.588 0.080 RESID 56 (N): 0.897 0.277 ----- -1.387 -0.552 ----- RESID 57 (C): 1.575 -0.322 ----- 0.823 1.933 0.162 RESID 58 (P): ----- 0.100 ----- -1.170 0.335 ----- RESID 59 (I): 3.142 -0.046 ----- -0.975 0.564 ----- RESID 60 (C): 5.317 0.362 ----- -0.665 1.426 0.573 RESID 61 (D): -0.959 0.147 ----- 0.494 1.113 -0.537 RESID 62 (K): 3.247 -0.398 ----- 2.519 0.646 0.311 RESID 63 (I): -1.109 0.246 ----- -1.321 0.741 ----- RESID 64 (F): 3.064 -0.088 ----- -1.419 -1.296 0.316 RESID 65 (P): ----- 0.304 ----- -1.161 0.521 ----- RESID 66 (A): -1.660 -0.274 ----- -1.209 -0.664 0.045 RESID 67 (T): -5.622 0.009 ----- -2.567 -0.703 ----- RESID 68 (E): 2.019 0.273 ----- -1.178 -1.209 0.079 RESID 69 (K): 0.303 -0.613 ----- 0.216 -0.199 -0.019 RESID 70 (Q): -1.239 -0.168 ----- 0.059 -0.234 ----- RESID 71 (I): -0.046 -0.010 ----- -0.360 -0.051 ----- RESID 72 (F): 1.042 -0.049 ----- -0.634 -1.235 -0.305 RESID 73 (E): 0.568 -0.512 ----- -0.305 -0.878 0.553 RESID 74 (D): 0.406 -0.049 ----- -0.088 -0.268 0.355 RESID 75 (H): 0.443 -0.270 ----- 0.081 -2.768 -0.103 RESID 76 (V): 0.416 -0.415 ----- 0.417 0.298 ----- RESID 77 (F): 2.354 -0.043 ----- -1.169 -0.141 -0.083 RESID 78 (C): -0.755 -0.104 ----- -1.095 -0.760 0.353 RESID 79 (H): -1.299 0.007 ----- -0.781 -0.884 -0.513 RESID 80 (S): 0.762 0.073 ----- -1.462 -0.086 0.133 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 28 Average Difference: -0.743 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 31 Average Difference: 0.073 +/- 0.243 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: 1.075 ppm Count: 31 Average Difference: 0.573 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 31 Average Difference: 0.272 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 19 Average Difference: -0.094 +/- 0.329 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 50 (M): N 120.051 120.051 118.238 1.813 RESID 50 (M): HA 4.354 4.354 4.104 0.250 RESID 50 (M): CA 55.149 55.149 56.645 -1.496 RESID 50 (M): CB 32.514 32.514 32.328 0.186 RESID 50 (M): H 7.944 7.944 7.626 0.318 RESID 51 (Q): N 122.311 122.311 119.165 3.146 RESID 51 (Q): HA 4.514 4.514 4.631 -0.117 RESID 51 (Q): CA 53.303 53.303 54.315 -1.012 RESID 51 (Q): CB 28.782 28.782 30.937 -2.155 RESID 52 (P): HA 4.307 4.307 4.249 0.058 RESID 52 (P): CA 62.481 62.481 62.498 -0.017 RESID 52 (P): CB 31.850 31.850 32.392 -0.542 RESID 53 (L): N 121.833 121.833 116.461 5.372 RESID 53 (L): HA 4.151 4.151 3.895 0.256 RESID 53 (L): CA 54.932 54.932 55.464 -0.532 RESID 53 (L): CB 41.974 41.974 41.225 0.749 RESID 54 (C): N 115.819 115.819 114.505 1.314 RESID 54 (C): HA 4.395 4.395 4.355 0.040 RESID 54 (C): CA 56.182 56.182 57.121 -0.939 RESID 54 (C): CB 29.869 29.869 31.181 -1.312 RESID 54 (C): H 7.719 7.719 7.077 0.642 RESID 55 (F): N 119.044 119.044 120.489 -1.445 RESID 55 (F): HA 4.498 4.498 4.279 0.219 RESID 55 (F): CA 55.690 55.690 56.164 -0.475 RESID 55 (F): CB 39.981 39.981 40.708 -0.727 RESID 55 (F): H 8.790 8.790 9.056 -0.266 RESID 56 (N): N 119.254 119.254 120.993 -1.739 RESID 56 (N): HA 5.335 5.335 4.992 0.343 RESID 56 (N): CA 51.247 51.247 51.115 0.132 RESID 56 (N): CB 40.303 40.303 39.292 1.010 RESID 57 (C): N 127.439 127.439 123.372 4.067 RESID 57 (C): HA 4.905 4.905 5.114 -0.209 RESID 57 (C): CA 57.416 57.416 56.648 0.768 RESID 57 (C): CB 29.787 29.787 28.174 1.613 RESID 57 (C): H 9.404 9.404 9.113 0.291 RESID 58 (P): HA 4.574 4.574 4.478 0.096 RESID 58 (P): CA 63.796 63.796 64.727 -0.931 RESID 58 (P): CB 31.912 31.912 31.810 0.102 RESID 59 (I): N 122.515 122.515 119.610 2.905 RESID 59 (I): HA 3.919 3.919 3.822 0.097 RESID 59 (I): CA 62.084 62.084 63.520 -1.436 RESID 59 (I): CB 38.549 38.549 37.771 0.778 RESID 60 (C): N 119.620 119.620 116.564 3.056 RESID 60 (C): HA 5.123 5.123 4.675 0.448 RESID 60 (C): CA 57.924 57.924 59.244 -1.320 RESID 60 (C): CB 31.856 31.856 29.902 1.954 RESID 60 (C): H 8.450 8.450 8.117 0.333 RESID 61 (D): N 119.453 119.453 115.860 3.593 RESID 61 (D): HA 4.674 4.674 4.502 0.172 RESID 61 (D): CA 55.898 55.898 53.847 2.051 RESID 61 (D): CB 40.449 40.449 40.447 0.002 RESID 61 (D): H 8.069 8.069 8.248 -0.179 RESID 62 (K): N 122.865 122.865 122.574 0.291 RESID 62 (K): HA 4.001 4.001 3.880 0.121 RESID 62 (K): CA 58.144 58.144 57.891 0.254 RESID 62 (K): CB 33.871 33.871 32.433 1.438 RESID 62 (K): H 8.126 8.126 7.866 0.260 RESID 63 (I): N 123.398 123.398 122.438 0.960 RESID 63 (I): HA 4.844 4.844 4.697 0.147 RESID 63 (I): CA 59.855 59.855 58.745 1.111 RESID 63 (I): CB 39.909 39.909 41.772 -1.863 RESID 64 (F): N 124.921 124.921 118.952 5.969 RESID 64 (F): HA 4.865 4.865 5.085 -0.220 RESID 64 (F): CA 54.269 54.269 55.080 -0.811 RESID 64 (F): CB 41.393 41.393 39.979 1.414 RESID 64 (F): H 9.054 9.054 8.984 0.070 RESID 65 (P): HA 4.611 4.611 4.462 0.149 RESID 65 (P): CA 62.050 62.050 62.195 -0.145 RESID 65 (P): CB 32.625 32.625 32.520 0.105 RESID 66 (A): N 121.923 121.923 123.124 -1.201 RESID 66 (A): HA 3.779 3.779 3.619 0.160 RESID 66 (A): CA 53.862 53.862 55.094 -1.232 RESID 66 (A): CB 18.144 18.144 18.549 -0.406 RESID 66 (A): H 8.271 8.271 8.496 -0.225 RESID 67 (T): N 104.076 104.076 109.120 -5.044 RESID 67 (T): HA 4.232 4.232 4.201 0.031 RESID 67 (T): CA 61.824 61.824 64.285 -2.461 RESID 67 (T): CB 68.103 68.103 68.518 -0.415 RESID 68 (E): N 122.788 122.788 121.118 1.670 RESID 68 (E): HA 4.923 4.923 4.541 0.382 RESID 68 (E): CA 54.337 54.337 55.747 -1.410 RESID 68 (E): CB 28.287 28.287 29.461 -1.174 RESID 68 (E): H 7.879 7.879 8.063 -0.184 RESID 69 (K): N 121.136 121.136 120.854 0.282 RESID 69 (K): HA 3.434 3.434 4.078 -0.644 RESID 69 (K): CA 60.410 60.410 59.767 0.643 RESID 69 (K): CB 32.300 32.300 32.396 -0.096 RESID 69 (K): H 7.627 7.627 7.854 -0.227 RESID 70 (Q): N 117.013 117.013 117.632 -0.619 RESID 70 (Q): HA 3.918 3.918 4.304 -0.386 RESID 70 (Q): CA 58.663 58.663 59.072 -0.409 RESID 70 (Q): CB 27.753 27.753 28.224 -0.471 RESID 71 (I): N 119.588 119.588 118.863 0.725 RESID 71 (I): HA 3.755 3.755 3.740 0.015 RESID 71 (I): CA 63.845 63.845 64.429 -0.584 RESID 71 (I): CB 37.637 37.637 37.611 0.026 RESID 72 (F): N 122.393 122.393 121.594 0.799 RESID 72 (F): HA 2.967 2.967 3.445 -0.478 RESID 72 (F): CA 59.436 59.436 60.880 -1.444 RESID 72 (F): CB 37.406 37.406 38.937 -1.531 RESID 72 (F): H 8.043 8.043 8.346 -0.303 RESID 73 (E): N 119.350 119.350 118.113 1.237 RESID 73 (E): HA 3.235 3.235 3.698 -0.463 RESID 73 (E): CA 59.376 59.376 59.096 0.280 RESID 73 (E): CB 28.469 28.469 29.032 -0.563 RESID 73 (E): H 8.307 8.307 7.936 0.371 RESID 74 (D): N 120.085 120.085 120.668 -0.583 RESID 74 (D): HA 4.368 4.368 4.422 -0.054 RESID 74 (D): CA 56.889 56.889 57.006 -0.117 RESID 74 (D): CB 40.211 40.211 40.796 -0.585 RESID 74 (D): H 8.130 8.130 7.757 0.373 RESID 75 (H): N 120.712 120.712 120.628 0.084 RESID 75 (H): HA 3.988 3.988 4.257 -0.269 RESID 75 (H): CA 59.729 59.729 59.781 -0.052 RESID 75 (H): CB 27.280 27.280 30.170 -2.890 RESID 75 (H): H 8.037 8.037 8.258 -0.221 RESID 76 (V): N 119.276 119.276 118.786 0.490 RESID 76 (V): HA 3.438 3.438 3.981 -0.543 RESID 76 (V): CA 67.043 67.043 65.274 1.769 RESID 76 (V): CB 31.648 31.648 30.556 1.092 RESID 77 (F): N 120.883 120.883 119.988 0.895 RESID 77 (F): HA 4.184 4.184 4.146 0.038 RESID 77 (F): CA 60.538 60.538 61.719 -1.181 RESID 77 (F): CB 38.616 38.616 38.734 -0.118 RESID 77 (F): H 7.950 7.950 7.908 0.042 RESID 78 (C): N 116.956 116.956 117.401 -0.445 RESID 78 (C): HA 3.930 3.930 3.987 -0.057 RESID 78 (C): CA 62.375 62.375 63.382 -1.007 RESID 78 (C): CB 26.095 26.095 27.461 -1.366 RESID 78 (C): H 8.017 8.017 7.744 0.273 RESID 79 (H): N 117.041 117.041 118.548 -1.507 RESID 79 (H): HA 4.387 4.387 4.348 0.039 RESID 79 (H): CA 57.910 57.910 58.792 -0.882 RESID 79 (H): CB 28.475 28.475 29.348 -0.873 RESID 79 (H): H 7.229 7.229 7.635 -0.406 RESID 80 (S): N 114.684 114.684 113.960 0.724 RESID 80 (S): HA 4.343 4.343 4.304 0.039 RESID 80 (S): CA 58.448 58.448 59.595 -1.147 RESID 80 (S): CB 63.471 63.471 63.394 0.077 RESID 80 (S): H 7.902 7.902 7.691 0.211 N HA C CA CB H RESID 51 (Q): 3.146 -0.117 ----- -1.012 -2.155 ----- RESID 52 (P): ----- 0.058 ----- -0.017 -0.542 ----- RESID 53 (L): 5.372 0.256 ----- -0.532 0.749 ----- RESID 54 (C): 1.314 0.040 ----- -0.939 -1.312 0.642 RESID 55 (F): -1.445 0.219 ----- -0.475 -0.727 -0.266 RESID 56 (N): -1.739 0.343 ----- 0.132 1.010 ----- RESID 57 (C): 4.067 -0.209 ----- 0.768 1.613 0.291 RESID 58 (P): ----- 0.096 ----- -0.931 0.102 ----- RESID 59 (I): 2.905 0.097 ----- -1.436 0.778 ----- RESID 60 (C): 3.056 0.448 ----- -1.320 1.954 0.333 RESID 61 (D): 3.593 0.172 ----- 2.051 0.002 -0.179 RESID 62 (K): 0.291 0.121 ----- 0.254 1.438 0.260 RESID 63 (I): 0.960 0.147 ----- 1.111 -1.863 ----- RESID 64 (F): 5.969 -0.220 ----- -0.811 1.414 0.070 RESID 65 (P): ----- 0.149 ----- -0.145 0.105 ----- RESID 66 (A): -1.201 0.160 ----- -1.232 -0.406 -0.225 RESID 67 (T): -5.044 0.031 ----- -2.461 -0.415 ----- RESID 68 (E): 1.670 0.382 ----- -1.410 -1.174 -0.184 RESID 69 (K): 0.282 -0.644 ----- 0.643 -0.096 -0.227 RESID 70 (Q): -0.619 -0.386 ----- -0.409 -0.471 ----- RESID 71 (I): 0.725 0.015 ----- -0.584 0.026 ----- RESID 72 (F): 0.799 -0.478 ----- -1.444 -1.531 -0.303 RESID 73 (E): 1.237 -0.463 ----- 0.280 -0.563 0.371 RESID 74 (D): -0.583 -0.054 ----- -0.117 -0.585 0.373 RESID 75 (H): 0.084 -0.269 ----- -0.052 -2.890 -0.221 RESID 76 (V): 0.490 -0.543 ----- 1.769 1.092 ----- RESID 77 (F): 0.895 0.038 ----- -1.181 -0.118 0.042 RESID 78 (C): -0.445 -0.057 ----- -1.007 -1.366 0.273 RESID 79 (H): -1.507 0.039 ----- -0.882 -0.873 -0.406 RESID 80 (S): 0.724 0.039 ----- -1.147 0.077 0.211 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 28 Average Difference: -0.957 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 31 Average Difference: 0.011 +/- 0.275 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: 1.084 ppm Count: 31 Average Difference: 0.453 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 31 Average Difference: 0.211 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 19 Average Difference: -0.062 +/- 0.303 ppm