For BMRB entry 19482: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 120.062 2.520 RESID 66 (F): HA 5.417 5.417 4.710 0.707 RESID 66 (F): C 174.032 174.032 175.026 -0.994 RESID 66 (F): CA 55.716 55.716 58.350 -2.634 RESID 66 (F): H 8.956 8.956 8.240 0.716 RESID 67 (V): N 125.787 125.787 125.209 0.578 RESID 67 (V): HA 5.001 5.001 4.439 0.562 RESID 67 (V): C 172.630 172.630 176.139 -3.509 RESID 67 (V): CA 59.022 59.022 60.815 -1.792 RESID 67 (V): CB 35.886 35.886 33.135 2.751 RESID 67 (V): H 8.954 8.954 8.433 0.521 RESID 68 (R): HA 5.650 5.650 4.294 1.356 RESID 68 (R): C 176.368 176.368 175.903 0.465 RESID 68 (R): CA 54.366 54.366 57.767 -3.401 RESID 68 (R): CB 32.875 32.875 30.531 2.344 RESID 69 (F): N 124.425 124.425 117.952 6.473 RESID 69 (F): HA 5.573 5.573 4.796 0.777 RESID 69 (F): C 170.242 170.242 176.053 -5.811 RESID 69 (F): CA 55.423 55.423 57.079 -1.656 RESID 69 (F): CB 42.260 42.260 37.612 4.648 RESID 69 (F): H 9.058 9.058 8.003 1.055 RESID 70 (E): N 116.577 116.577 120.926 -4.349 RESID 70 (E): HA 5.921 5.921 4.258 1.663 RESID 70 (E): C 174.811 174.811 176.717 -1.906 RESID 70 (E): CA 52.932 52.932 56.414 -3.482 RESID 70 (E): CB 36.143 36.143 31.579 4.564 RESID 70 (E): H 8.572 8.572 7.270 1.302 RESID 71 (V): N 121.977 121.977 120.877 1.100 RESID 71 (V): HA 5.000 5.000 4.039 0.961 RESID 71 (V): C 170.605 170.605 175.104 -4.499 RESID 71 (V): CA 57.919 57.919 63.812 -5.894 RESID 71 (V): CB 37.049 37.049 32.159 4.890 RESID 71 (V): H 8.882 8.882 8.500 0.382 RESID 72 (P): HA 4.914 4.914 4.288 0.626 RESID 72 (P): C 179.275 179.275 177.407 1.868 RESID 72 (P): CA 64.579 64.579 63.687 0.892 RESID 72 (P): CB 31.924 31.924 29.588 2.336 RESID 73 (S): N 120.533 120.533 117.768 2.765 RESID 73 (S): HA 3.699 3.699 5.010 -1.311 RESID 73 (S): C 177.355 177.355 172.294 5.061 RESID 73 (S): CA 62.666 62.666 56.510 6.156 RESID 73 (S): CB 62.640 62.640 66.094 -3.454 RESID 73 (S): H 8.932 8.932 7.613 1.319 RESID 74 (G): N 108.957 108.957 104.053 4.904 RESID 74 (G): C 174.603 174.603 172.340 2.263 RESID 74 (G): CA 46.308 46.308 44.154 2.154 RESID 74 (G): H 9.046 9.046 8.146 0.900 RESID 75 (D): N 118.276 118.276 118.151 0.125 RESID 75 (D): HA 5.018 5.018 4.615 0.403 RESID 75 (D): C 175.486 175.486 173.571 1.915 RESID 75 (D): CA 54.741 54.741 52.288 2.453 RESID 75 (D): CB 42.900 42.900 44.300 -1.400 RESID 75 (D): H 7.873 7.873 8.703 -0.830 RESID 76 (L): N 120.899 120.899 120.336 0.563 RESID 76 (L): HA 3.629 3.629 4.978 -1.349 RESID 76 (L): C 176.991 176.991 175.527 1.464 RESID 76 (L): CA 58.979 58.979 53.667 5.312 RESID 76 (L): CB 41.622 41.622 45.000 -3.378 RESID 76 (L): H 7.126 7.126 8.356 -1.230 RESID 77 (A): N 119.926 119.926 126.612 -6.686 RESID 77 (A): HA 3.733 3.733 4.575 -0.842 RESID 77 (A): C 180.158 180.158 176.965 3.193 RESID 77 (A): CA 55.834 55.834 51.149 4.685 RESID 77 (A): CB 17.304 17.304 21.551 -4.247 RESID 77 (A): H 8.680 8.680 8.870 -0.190 RESID 78 (A): N 121.891 121.891 128.497 -6.606 RESID 78 (A): HA 3.942 3.942 4.042 -0.100 RESID 78 (A): C 180.002 180.002 177.399 2.603 RESID 78 (A): CA 54.741 54.741 53.096 1.645 RESID 78 (A): CB 18.397 18.397 18.636 -0.239 RESID 78 (A): H 8.056 8.056 8.870 -0.814 RESID 79 (L): N 123.051 123.051 115.783 7.268 RESID 79 (L): HA 2.881 2.881 4.017 -1.136 RESID 79 (L): C 178.704 178.704 175.141 3.563 RESID 79 (L): CA 58.812 58.812 54.483 4.329 RESID 79 (L): H 7.775 7.775 8.270 -0.495 RESID 80 (L): N 120.108 120.108 118.550 1.558 RESID 80 (L): HA 3.577 3.577 4.450 -0.873 RESID 80 (L): C 179.224 179.224 173.904 5.320 RESID 80 (L): CA 57.581 57.581 53.991 3.590 RESID 80 (L): CB 41.145 41.145 44.626 -3.481 RESID 80 (L): H 8.546 8.546 7.798 0.748 RESID 81 (S): N 113.635 113.635 113.782 -0.147 RESID 81 (S): HA 4.041 4.041 5.243 -1.202 RESID 81 (S): C 176.939 176.939 172.784 4.155 RESID 81 (S): CA 62.029 62.029 56.644 5.385 RESID 81 (S): CB 62.708 62.708 65.931 -3.224 RESID 81 (S): H 8.117 8.117 9.050 -0.933 RESID 82 (S): N 117.004 117.004 121.449 -4.445 RESID 82 (S): HA 4.155 4.155 5.106 -0.951 RESID 82 (S): C 177.355 177.355 173.869 3.486 RESID 82 (S): CA 62.600 62.600 57.199 5.401 RESID 82 (S): CB 63.330 63.330 63.563 -0.233 RESID 82 (S): H 7.704 7.704 8.294 -0.590 RESID 83 (V): N 123.259 123.259 120.419 2.840 RESID 83 (V): HA 3.386 3.386 4.639 -1.253 RESID 83 (V): C 178.601 178.601 173.252 5.349 RESID 83 (V): CA 66.492 66.492 61.067 5.425 RESID 83 (V): CB 31.240 31.240 33.725 -2.485 RESID 83 (V): H 8.666 8.666 8.404 0.262 RESID 84 (R): N 119.832 119.832 117.422 2.410 RESID 84 (R): HA 4.185 4.185 5.252 -1.067 RESID 84 (R): C 176.887 176.887 175.103 1.784 RESID 84 (R): CA 58.977 58.977 55.036 3.941 RESID 84 (R): CB 29.912 29.912 34.212 -4.300 RESID 84 (R): H 8.075 8.075 8.448 -0.373 RESID 85 (R): N 115.505 115.505 120.099 -4.594 RESID 85 (R): HA 4.237 4.237 4.754 -0.517 RESID 85 (R): C 177.666 177.666 174.708 2.958 RESID 85 (R): CA 57.954 57.954 55.867 2.087 RESID 85 (R): CB 30.830 30.830 32.880 -2.050 RESID 85 (R): H 7.190 7.190 8.650 -1.460 RESID 86 (V): N 111.155 111.155 121.691 -10.536 RESID 86 (V): HA 4.452 4.452 5.412 -0.960 RESID 86 (V): C 174.188 174.188 175.013 -0.825 RESID 86 (V): CA 60.617 60.617 60.875 -0.258 RESID 86 (V): CB 32.880 32.880 34.835 -1.955 RESID 86 (V): H 7.278 7.278 8.741 -1.463 RESID 87 (S): N 115.486 115.486 118.045 -2.559 RESID 87 (S): HA 4.827 4.827 4.656 0.171 RESID 87 (S): C 172.474 172.474 171.937 0.537 RESID 87 (S): CA 57.870 57.870 57.376 0.494 RESID 87 (S): CB 65.262 65.262 67.135 -1.873 RESID 87 (S): H 7.636 7.636 8.340 -0.704 RESID 88 (D): N 120.900 120.900 124.434 -3.534 RESID 88 (D): HA 4.966 4.966 4.661 0.305 RESID 88 (D): C 175.399 175.399 174.219 1.180 RESID 88 (D): CA 53.800 53.800 52.406 1.394 RESID 88 (D): CB 43.700 43.700 43.498 0.202 RESID 88 (D): H 8.840 8.840 8.544 0.296 RESID 89 (D): N 118.474 118.474 118.314 0.160 RESID 89 (D): HA 4.480 4.480 4.922 -0.442 RESID 89 (D): C 174.343 174.343 175.629 -1.286 RESID 89 (D): CA 54.339 54.339 52.818 1.521 RESID 89 (D): CB 40.674 40.674 43.285 -2.611 RESID 89 (D): H 8.495 8.495 8.052 0.443 RESID 90 (V): N 119.779 119.779 120.816 -1.037 RESID 90 (V): HA 4.725 4.725 4.189 0.536 RESID 90 (V): C 176.680 176.680 176.013 0.667 RESID 90 (V): CA 62.693 62.693 62.175 0.518 RESID 90 (V): CB 32.300 32.300 32.519 -0.219 RESID 90 (V): H 7.997 7.997 8.458 -0.461 RESID 91 (R): N 126.330 126.330 118.870 7.460 RESID 91 (R): HA 4.761 4.761 4.097 0.664 RESID 91 (R): C 174.084 174.084 175.438 -1.354 RESID 91 (R): CA 55.085 55.085 56.384 -1.299 RESID 91 (R): H 9.183 9.183 8.444 0.739 RESID 92 (S): N 115.701 115.701 110.233 5.468 RESID 92 (S): HA 4.995 4.995 4.495 0.500 RESID 92 (S): C 173.616 173.616 174.898 -1.282 RESID 92 (S): CA 59.519 59.519 58.217 1.302 RESID 92 (S): CB 64.634 64.634 64.256 0.378 RESID 92 (S): H 8.740 8.740 7.932 0.808 RESID 93 (A): N 130.939 130.939 123.985 6.954 RESID 93 (A): HA 4.319 4.319 4.580 -0.262 RESID 93 (A): C 181.664 181.664 176.307 5.357 RESID 93 (A): CA 53.234 53.234 52.614 0.620 RESID 93 (A): CB 21.573 21.573 17.344 4.229 RESID 93 (A): H 7.820 7.820 8.146 -0.326 N HA C CA CB H RESID 67 (V): 0.578 0.562 -3.509 -1.792 2.751 0.521 RESID 68 (R): ----- 1.356 0.465 -3.401 2.344 ----- RESID 69 (F): 6.473 0.777 -5.811 -1.656 4.648 1.055 RESID 70 (E): -4.349 1.663 -1.906 -3.482 4.564 1.302 RESID 71 (V): 1.100 0.961 -4.499 -5.894 4.890 0.382 RESID 72 (P): ----- 0.626 1.868 0.892 2.336 ----- RESID 73 (S): 2.765 -1.311 5.061 6.156 -3.454 1.319 RESID 74 (G): 4.904 ----- 2.263 2.154 ----- 0.900 RESID 75 (D): 0.125 0.403 1.915 2.453 -1.400 -0.830 RESID 76 (L): 0.563 -1.349 1.464 5.312 -3.378 -1.230 RESID 77 (A): -6.686 -0.842 3.193 4.685 -4.247 -0.190 RESID 78 (A): -6.606 -0.100 2.603 1.645 -0.239 -0.814 RESID 79 (L): 7.268 -1.136 3.563 4.329 ----- -0.495 RESID 80 (L): 1.558 -0.873 5.320 3.590 -3.481 0.748 RESID 81 (S): -0.147 -1.202 4.155 5.385 -3.224 -0.933 RESID 82 (S): -4.445 -0.951 3.486 5.401 -0.233 -0.590 RESID 83 (V): 2.840 -1.253 5.349 5.425 -2.485 0.262 RESID 84 (R): 2.410 -1.067 1.784 3.941 -4.300 -0.373 RESID 85 (R): -4.594 -0.517 2.958 2.087 -2.050 -1.460 RESID 86 (V): -10.536 -0.960 -0.825 -0.258 -1.955 -1.463 RESID 87 (S): -2.559 0.171 0.537 0.494 -1.873 -0.704 RESID 88 (D): -3.534 0.305 1.180 1.394 0.202 0.296 RESID 89 (D): 0.160 -0.442 -1.286 1.521 -2.611 0.443 RESID 90 (V): -1.037 0.536 0.667 0.518 -0.219 -0.461 RESID 91 (R): 7.460 0.664 -1.354 -1.299 ----- 0.739 RESID 92 (S): 5.468 0.500 -1.282 1.302 0.378 0.808 RESID 93 (A): 6.954 -0.262 5.357 0.620 4.229 -0.326 DATA CS_STAT_INFO N RMS: 4.658 ppm Count: 26 Average Difference: -0.333 +/- 4.738 ppm DATA CS_STAT_INFO HA RMS: 0.872 ppm Count: 29 Average Difference: 0.143 +/- 0.875 ppm DATA CS_STAT_INFO C RMS: 3.138 ppm Count: 28 Average Difference: -1.133 +/- 2.980 ppm DATA CS_STAT_INFO CA RMS: 3.387 ppm Count: 28 Average Difference: -1.389 +/- 3.146 ppm DATA CS_STAT_INFO CB RMS: 2.972 ppm Count: 24 Average Difference: 0.367 +/- 3.012 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 26 Average Difference: 0.014 +/- 0.848 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 120.869 1.713 RESID 66 (F): HA 5.417 5.417 4.857 0.560 RESID 66 (F): C 174.032 174.032 173.449 0.583 RESID 66 (F): CA 55.716 55.716 57.075 -1.359 RESID 66 (F): H 8.956 8.956 8.475 0.481 RESID 67 (V): N 125.787 125.787 122.291 3.496 RESID 67 (V): HA 5.001 5.001 4.118 0.883 RESID 67 (V): C 172.630 172.630 175.639 -3.009 RESID 67 (V): CA 59.022 59.022 60.645 -1.623 RESID 67 (V): CB 35.886 35.886 32.418 3.468 RESID 67 (V): H 8.954 8.954 8.210 0.744 RESID 68 (R): HA 5.650 5.650 4.308 1.342 RESID 68 (R): C 176.368 176.368 176.130 0.238 RESID 68 (R): CA 54.366 54.366 57.787 -3.421 RESID 68 (R): CB 32.875 32.875 30.771 2.104 RESID 69 (F): N 124.425 124.425 116.968 7.457 RESID 69 (F): HA 5.573 5.573 4.709 0.864 RESID 69 (F): C 170.242 170.242 176.713 -6.471 RESID 69 (F): CA 55.423 55.423 58.305 -2.882 RESID 69 (F): CB 42.260 42.260 38.150 4.110 RESID 69 (F): H 9.058 9.058 7.905 1.153 RESID 70 (E): N 116.577 116.577 119.487 -2.910 RESID 70 (E): HA 5.921 5.921 4.232 1.689 RESID 70 (E): C 174.811 174.811 176.469 -1.658 RESID 70 (E): CA 52.932 52.932 56.617 -3.685 RESID 70 (E): CB 36.143 36.143 30.580 5.563 RESID 70 (E): H 8.572 8.572 8.085 0.487 RESID 71 (V): N 121.977 121.977 119.331 2.646 RESID 71 (V): HA 5.000 5.000 4.306 0.694 RESID 71 (V): C 170.605 170.605 174.334 -3.729 RESID 71 (V): CA 57.919 57.919 62.656 -4.737 RESID 71 (V): CB 37.049 37.049 33.670 3.379 RESID 71 (V): H 8.882 8.882 8.413 0.469 RESID 72 (P): HA 4.914 4.914 4.743 0.171 RESID 72 (P): C 179.275 179.275 176.360 2.915 RESID 72 (P): CA 64.579 64.579 62.761 1.818 RESID 72 (P): CB 31.924 31.924 34.810 -2.886 RESID 73 (S): N 120.533 120.533 115.854 4.679 RESID 73 (S): HA 3.699 3.699 4.949 -1.250 RESID 73 (S): C 177.355 177.355 172.212 5.143 RESID 73 (S): CA 62.666 62.666 57.336 5.330 RESID 73 (S): CB 62.640 62.640 66.188 -3.548 RESID 73 (S): H 8.932 8.932 8.178 0.754 RESID 74 (G): N 108.957 108.957 109.387 -0.430 RESID 74 (G): C 174.603 174.603 172.736 1.867 RESID 74 (G): CA 46.308 46.308 45.162 1.146 RESID 74 (G): H 9.046 9.046 8.338 0.708 RESID 75 (D): N 118.276 118.276 121.369 -3.093 RESID 75 (D): HA 5.018 5.018 4.461 0.557 RESID 75 (D): C 175.486 175.486 173.257 2.229 RESID 75 (D): CA 54.741 54.741 51.952 2.789 RESID 75 (D): CB 42.900 42.900 43.462 -0.562 RESID 75 (D): H 7.873 7.873 5.881 1.992 RESID 76 (L): N 120.899 120.899 122.959 -2.060 RESID 76 (L): HA 3.629 3.629 4.485 -0.856 RESID 76 (L): C 176.991 176.991 176.231 0.760 RESID 76 (L): CA 58.979 58.979 54.737 4.242 RESID 76 (L): CB 41.622 41.622 43.387 -1.765 RESID 76 (L): H 7.126 7.126 8.328 -1.202 RESID 77 (A): N 119.926 119.926 123.950 -4.024 RESID 77 (A): HA 3.733 3.733 4.565 -0.832 RESID 77 (A): C 180.158 180.158 176.884 3.274 RESID 77 (A): CA 55.834 55.834 51.287 4.547 RESID 77 (A): CB 17.304 17.304 20.850 -3.546 RESID 77 (A): H 8.680 8.680 9.106 -0.426 RESID 78 (A): N 121.891 121.891 129.713 -7.822 RESID 78 (A): HA 3.942 3.942 4.041 -0.099 RESID 78 (A): C 180.002 180.002 177.403 2.599 RESID 78 (A): CA 54.741 54.741 53.025 1.716 RESID 78 (A): CB 18.397 18.397 18.626 -0.229 RESID 78 (A): H 8.056 8.056 8.900 -0.844 RESID 79 (L): N 123.051 123.051 115.481 7.570 RESID 79 (L): HA 2.881 2.881 3.997 -1.116 RESID 79 (L): C 178.704 178.704 175.088 3.616 RESID 79 (L): CA 58.812 58.812 54.535 4.277 RESID 79 (L): H 7.775 7.775 8.251 -0.476 RESID 80 (L): N 120.108 120.108 119.083 1.025 RESID 80 (L): HA 3.577 3.577 4.629 -1.052 RESID 80 (L): C 179.224 179.224 173.942 5.282 RESID 80 (L): CA 57.581 57.581 53.612 3.969 RESID 80 (L): CB 41.145 41.145 45.176 -4.031 RESID 80 (L): H 8.546 8.546 7.755 0.791 RESID 81 (S): N 113.635 113.635 114.851 -1.216 RESID 81 (S): HA 4.041 4.041 5.128 -1.087 RESID 81 (S): C 176.939 176.939 172.338 4.601 RESID 81 (S): CA 62.029 62.029 56.779 5.250 RESID 81 (S): CB 62.708 62.708 65.460 -2.752 RESID 81 (S): H 8.117 8.117 9.160 -1.043 RESID 82 (S): N 117.004 117.004 121.605 -4.601 RESID 82 (S): HA 4.155 4.155 4.992 -0.837 RESID 82 (S): C 177.355 177.355 173.663 3.692 RESID 82 (S): CA 62.600 62.600 56.701 5.899 RESID 82 (S): CB 63.330 63.330 62.772 0.558 RESID 82 (S): H 7.704 7.704 9.124 -1.420 RESID 83 (V): N 123.259 123.259 120.217 3.042 RESID 83 (V): HA 3.386 3.386 4.361 -0.975 RESID 83 (V): C 178.601 178.601 173.080 5.521 RESID 83 (V): CA 66.492 66.492 60.151 6.341 RESID 83 (V): CB 31.240 31.240 32.997 -1.757 RESID 83 (V): H 8.666 8.666 8.462 0.204 RESID 84 (R): N 119.832 119.832 118.129 1.703 RESID 84 (R): HA 4.185 4.185 5.303 -1.118 RESID 84 (R): C 176.887 176.887 175.417 1.470 RESID 84 (R): CA 58.977 58.977 54.914 4.063 RESID 84 (R): CB 29.912 29.912 33.412 -3.500 RESID 84 (R): H 8.075 8.075 8.217 -0.142 RESID 85 (R): N 115.505 115.505 121.688 -6.183 RESID 85 (R): HA 4.237 4.237 4.675 -0.438 RESID 85 (R): C 177.666 177.666 174.754 2.912 RESID 85 (R): CA 57.954 57.954 55.784 2.170 RESID 85 (R): CB 30.830 30.830 32.566 -1.736 RESID 85 (R): H 7.190 7.190 8.313 -1.123 RESID 86 (V): N 111.155 111.155 122.414 -11.259 RESID 86 (V): HA 4.452 4.452 5.483 -1.031 RESID 86 (V): C 174.188 174.188 175.108 -0.920 RESID 86 (V): CA 60.617 60.617 60.863 -0.246 RESID 86 (V): CB 32.880 32.880 34.619 -1.739 RESID 86 (V): H 7.278 7.278 8.642 -1.364 RESID 87 (S): N 115.486 115.486 117.329 -1.843 RESID 87 (S): HA 4.827 4.827 4.657 0.170 RESID 87 (S): C 172.474 172.474 172.127 0.347 RESID 87 (S): CA 57.870 57.870 57.631 0.239 RESID 87 (S): CB 65.262 65.262 64.589 0.673 RESID 87 (S): H 7.636 7.636 8.126 -0.490 RESID 88 (D): N 120.900 120.900 125.814 -4.914 RESID 88 (D): HA 4.966 4.966 4.735 0.231 RESID 88 (D): C 175.399 175.399 174.577 0.822 RESID 88 (D): CA 53.800 53.800 52.131 1.669 RESID 88 (D): CB 43.700 43.700 43.541 0.159 RESID 88 (D): H 8.840 8.840 8.293 0.547 RESID 89 (D): N 118.474 118.474 114.964 3.510 RESID 89 (D): HA 4.480 4.480 5.095 -0.615 RESID 89 (D): C 174.343 174.343 174.976 -0.633 RESID 89 (D): CA 54.339 54.339 53.549 0.790 RESID 89 (D): CB 40.674 40.674 42.744 -2.070 RESID 89 (D): H 8.495 8.495 8.184 0.311 RESID 90 (V): N 119.779 119.779 117.609 2.170 RESID 90 (V): HA 4.725 4.725 4.123 0.602 RESID 90 (V): C 176.680 176.680 175.801 0.879 RESID 90 (V): CA 62.693 62.693 61.752 0.941 RESID 90 (V): CB 32.300 32.300 31.301 0.999 RESID 90 (V): H 7.997 7.997 8.222 -0.225 RESID 91 (R): N 126.330 126.330 121.269 5.061 RESID 91 (R): HA 4.761 4.761 4.325 0.436 RESID 91 (R): C 174.084 174.084 176.160 -2.076 RESID 91 (R): CA 55.085 55.085 55.912 -0.827 RESID 91 (R): H 9.183 9.183 8.257 0.926 RESID 92 (S): N 115.701 115.701 115.723 -0.022 RESID 92 (S): HA 4.995 4.995 4.230 0.765 RESID 92 (S): C 173.616 173.616 173.363 0.253 RESID 92 (S): CA 59.519 59.519 59.427 0.092 RESID 92 (S): CB 64.634 64.634 61.999 2.635 RESID 92 (S): H 8.740 8.740 8.327 0.413 RESID 93 (A): N 130.939 130.939 125.577 5.362 RESID 93 (A): HA 4.319 4.319 4.753 -0.434 RESID 93 (A): C 181.664 181.664 175.156 6.508 RESID 93 (A): CA 53.234 53.234 49.508 3.726 RESID 93 (A): CB 21.573 21.573 21.207 0.366 RESID 93 (A): H 7.820 7.820 8.202 -0.382 N HA C CA CB H RESID 67 (V): 3.496 0.883 -3.009 -1.623 3.468 0.744 RESID 68 (R): ----- 1.342 0.238 -3.421 2.104 ----- RESID 69 (F): 7.457 0.864 -6.471 -2.882 4.110 1.153 RESID 70 (E): -2.910 1.689 -1.658 -3.685 5.563 0.487 RESID 71 (V): 2.646 0.694 -3.729 -4.737 3.379 0.469 RESID 72 (P): ----- 0.171 2.915 1.818 -2.886 ----- RESID 73 (S): 4.679 -1.250 5.143 5.330 -3.548 0.754 RESID 74 (G): -0.430 ----- 1.867 1.146 ----- 0.708 RESID 75 (D): -3.093 0.557 2.229 2.789 -0.562 1.992 RESID 76 (L): -2.060 -0.856 0.760 4.242 -1.765 -1.202 RESID 77 (A): -4.024 -0.832 3.274 4.547 -3.546 -0.426 RESID 78 (A): -7.822 -0.099 2.599 1.716 -0.229 -0.844 RESID 79 (L): 7.570 -1.116 3.616 4.277 ----- -0.476 RESID 80 (L): 1.025 -1.052 5.282 3.969 -4.031 0.791 RESID 81 (S): -1.216 -1.087 4.601 5.250 -2.752 -1.043 RESID 82 (S): -4.601 -0.837 3.692 5.899 0.558 -1.420 RESID 83 (V): 3.042 -0.975 5.521 6.341 -1.757 0.204 RESID 84 (R): 1.703 -1.118 1.470 4.063 -3.500 -0.142 RESID 85 (R): -6.183 -0.438 2.912 2.170 -1.736 -1.123 RESID 86 (V): -11.259 -1.031 -0.920 -0.246 -1.739 -1.364 RESID 87 (S): -1.843 0.170 0.347 0.239 0.673 -0.490 RESID 88 (D): -4.914 0.231 0.822 1.669 0.159 0.547 RESID 89 (D): 3.510 -0.615 -0.633 0.790 -2.070 0.311 RESID 90 (V): 2.170 0.602 0.879 0.941 0.999 -0.225 RESID 91 (R): 5.061 0.436 -2.076 -0.827 ----- 0.926 RESID 92 (S): -0.022 0.765 0.253 0.092 2.635 0.413 RESID 93 (A): 5.362 -0.434 6.508 3.726 0.366 -0.382 DATA CS_STAT_INFO N RMS: 4.627 ppm Count: 26 Average Difference: 0.036 +/- 4.718 ppm DATA CS_STAT_INFO HA RMS: 0.838 ppm Count: 29 Average Difference: 0.132 +/- 0.842 ppm DATA CS_STAT_INFO C RMS: 3.251 ppm Count: 28 Average Difference: -1.322 +/- 3.024 ppm DATA CS_STAT_INFO CA RMS: 3.379 ppm Count: 28 Average Difference: -1.508 +/- 3.079 ppm DATA CS_STAT_INFO CB RMS: 2.670 ppm Count: 24 Average Difference: 0.254 +/- 2.715 ppm DATA CS_STAT_INFO HN RMS: 0.854 ppm Count: 26 Average Difference: -0.032 +/- 0.870 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 119.928 2.654 RESID 66 (F): HA 5.417 5.417 4.464 0.953 RESID 66 (F): C 174.032 174.032 173.351 0.681 RESID 66 (F): CA 55.716 55.716 58.858 -3.142 RESID 66 (F): H 8.956 8.956 8.480 0.476 RESID 67 (V): N 125.787 125.787 118.883 6.904 RESID 67 (V): HA 5.001 5.001 4.487 0.514 RESID 67 (V): C 172.630 172.630 174.456 -1.826 RESID 67 (V): CA 59.022 59.022 60.810 -1.788 RESID 67 (V): CB 35.886 35.886 31.396 4.490 RESID 67 (V): H 8.954 8.954 7.938 1.016 RESID 68 (R): HA 5.650 5.650 4.224 1.426 RESID 68 (R): C 176.368 176.368 176.322 0.046 RESID 68 (R): CA 54.366 54.366 57.699 -3.333 RESID 68 (R): CB 32.875 32.875 30.683 2.192 RESID 69 (F): N 124.425 124.425 118.658 5.767 RESID 69 (F): HA 5.573 5.573 4.558 1.015 RESID 69 (F): C 170.242 170.242 176.319 -6.077 RESID 69 (F): CA 55.423 55.423 58.168 -2.745 RESID 69 (F): CB 42.260 42.260 38.727 3.533 RESID 69 (F): H 9.058 9.058 7.953 1.105 RESID 70 (E): N 116.577 116.577 115.763 0.814 RESID 70 (E): HA 5.921 5.921 3.934 1.987 RESID 70 (E): C 174.811 174.811 175.536 -0.725 RESID 70 (E): CA 52.932 52.932 57.518 -4.586 RESID 70 (E): CB 36.143 36.143 29.816 6.327 RESID 70 (E): H 8.572 8.572 7.893 0.679 RESID 71 (V): N 121.977 121.977 119.199 2.778 RESID 71 (V): HA 5.000 5.000 4.229 0.771 RESID 71 (V): C 170.605 170.605 174.616 -4.011 RESID 71 (V): CA 57.919 57.919 62.657 -4.738 RESID 71 (V): CB 37.049 37.049 33.789 3.260 RESID 71 (V): H 8.882 8.882 8.574 0.308 RESID 72 (P): HA 4.914 4.914 4.773 0.141 RESID 72 (P): C 179.275 179.275 176.662 2.613 RESID 72 (P): CA 64.579 64.579 61.605 2.974 RESID 72 (P): CB 31.924 31.924 32.944 -1.020 RESID 73 (S): N 120.533 120.533 120.028 0.505 RESID 73 (S): HA 3.699 3.699 4.559 -0.860 RESID 73 (S): C 177.355 177.355 173.392 3.963 RESID 73 (S): CA 62.666 62.666 58.364 4.302 RESID 73 (S): CB 62.640 62.640 63.812 -1.173 RESID 73 (S): H 8.932 8.932 8.337 0.595 RESID 74 (G): N 108.957 108.957 102.041 6.916 RESID 74 (G): C 174.603 174.603 172.797 1.806 RESID 74 (G): CA 46.308 46.308 43.253 3.055 RESID 74 (G): H 9.046 9.046 7.725 1.321 RESID 75 (D): N 118.276 118.276 117.799 0.477 RESID 75 (D): HA 5.018 5.018 4.791 0.227 RESID 75 (D): C 175.486 175.486 173.837 1.649 RESID 75 (D): CA 54.741 54.741 52.157 2.584 RESID 75 (D): CB 42.900 42.900 43.816 -0.916 RESID 75 (D): H 7.873 7.873 8.814 -0.941 RESID 76 (L): N 120.899 120.899 119.627 1.272 RESID 76 (L): HA 3.629 3.629 5.040 -1.411 RESID 76 (L): C 176.991 176.991 175.572 1.419 RESID 76 (L): CA 58.979 58.979 53.743 5.236 RESID 76 (L): CB 41.622 41.622 45.266 -3.644 RESID 76 (L): H 7.126 7.126 8.365 -1.239 RESID 77 (A): N 119.926 119.926 126.511 -6.585 RESID 77 (A): HA 3.733 3.733 4.608 -0.875 RESID 77 (A): C 180.158 180.158 176.925 3.233 RESID 77 (A): CA 55.834 55.834 51.258 4.576 RESID 77 (A): CB 17.304 17.304 21.281 -3.977 RESID 77 (A): H 8.680 8.680 9.008 -0.328 RESID 78 (A): N 121.891 121.891 128.829 -6.938 RESID 78 (A): HA 3.942 3.942 4.048 -0.106 RESID 78 (A): C 180.002 180.002 177.414 2.588 RESID 78 (A): CA 54.741 54.741 53.052 1.689 RESID 78 (A): CB 18.397 18.397 18.648 -0.251 RESID 78 (A): H 8.056 8.056 8.879 -0.823 RESID 79 (L): N 123.051 123.051 115.794 7.257 RESID 79 (L): HA 2.881 2.881 4.015 -1.134 RESID 79 (L): C 178.704 178.704 175.129 3.575 RESID 79 (L): CA 58.812 58.812 54.491 4.321 RESID 79 (L): H 7.775 7.775 8.293 -0.518 RESID 80 (L): N 120.108 120.108 118.610 1.498 RESID 80 (L): HA 3.577 3.577 4.528 -0.951 RESID 80 (L): C 179.224 179.224 173.887 5.337 RESID 80 (L): CA 57.581 57.581 53.896 3.685 RESID 80 (L): CB 41.145 41.145 44.706 -3.561 RESID 80 (L): H 8.546 8.546 7.714 0.832 RESID 81 (S): N 113.635 113.635 114.103 -0.468 RESID 81 (S): HA 4.041 4.041 5.150 -1.109 RESID 81 (S): C 176.939 176.939 172.752 4.187 RESID 81 (S): CA 62.029 62.029 56.617 5.412 RESID 81 (S): CB 62.708 62.708 65.623 -2.915 RESID 81 (S): H 8.117 8.117 8.995 -0.878 RESID 82 (S): N 117.004 117.004 121.797 -4.793 RESID 82 (S): HA 4.155 4.155 5.038 -0.883 RESID 82 (S): C 177.355 177.355 173.869 3.486 RESID 82 (S): CA 62.600 62.600 56.861 5.739 RESID 82 (S): CB 63.330 63.330 63.330 -0.000 RESID 82 (S): H 7.704 7.704 8.014 -0.310 RESID 83 (V): N 123.259 123.259 121.506 1.753 RESID 83 (V): HA 3.386 3.386 4.759 -1.373 RESID 83 (V): C 178.601 178.601 173.559 5.042 RESID 83 (V): CA 66.492 66.492 60.718 5.774 RESID 83 (V): CB 31.240 31.240 35.249 -4.010 RESID 83 (V): H 8.666 8.666 8.551 0.115 RESID 84 (R): N 119.832 119.832 117.284 2.548 RESID 84 (R): HA 4.185 4.185 5.407 -1.222 RESID 84 (R): C 176.887 176.887 174.773 2.114 RESID 84 (R): CA 58.977 58.977 54.714 4.263 RESID 84 (R): CB 29.912 29.912 33.596 -3.684 RESID 84 (R): H 8.075 8.075 8.149 -0.074 RESID 85 (R): N 115.505 115.505 119.814 -4.309 RESID 85 (R): HA 4.237 4.237 5.283 -1.046 RESID 85 (R): C 177.666 177.666 175.222 2.444 RESID 85 (R): CA 57.954 57.954 55.692 2.262 RESID 85 (R): CB 30.830 30.830 32.900 -2.070 RESID 85 (R): H 7.190 7.190 8.737 -1.547 RESID 86 (V): N 111.155 111.155 121.780 -10.625 RESID 86 (V): HA 4.452 4.452 5.703 -1.251 RESID 86 (V): C 174.188 174.188 174.875 -0.687 RESID 86 (V): CA 60.617 60.617 60.857 -0.240 RESID 86 (V): CB 32.880 32.880 34.992 -2.112 RESID 86 (V): H 7.278 7.278 9.024 -1.746 RESID 87 (S): N 115.486 115.486 117.436 -1.950 RESID 87 (S): HA 4.827 4.827 5.094 -0.267 RESID 87 (S): C 172.474 172.474 172.231 0.243 RESID 87 (S): CA 57.870 57.870 56.782 1.088 RESID 87 (S): CB 65.262 65.262 67.686 -2.424 RESID 87 (S): H 7.636 7.636 8.403 -0.767 RESID 88 (D): N 120.900 120.900 124.235 -3.335 RESID 88 (D): HA 4.966 4.966 4.730 0.236 RESID 88 (D): C 175.399 175.399 174.217 1.182 RESID 88 (D): CA 53.800 53.800 52.897 0.903 RESID 88 (D): CB 43.700 43.700 43.398 0.302 RESID 88 (D): H 8.840 8.840 8.577 0.263 RESID 89 (D): N 118.474 118.474 120.103 -1.629 RESID 89 (D): HA 4.480 4.480 4.963 -0.483 RESID 89 (D): C 174.343 174.343 175.326 -0.983 RESID 89 (D): CA 54.339 54.339 52.647 1.692 RESID 89 (D): CB 40.674 40.674 41.909 -1.235 RESID 89 (D): H 8.495 8.495 8.694 -0.199 RESID 90 (V): N 119.779 119.779 119.024 0.755 RESID 90 (V): HA 4.725 4.725 4.296 0.429 RESID 90 (V): C 176.680 176.680 176.529 0.151 RESID 90 (V): CA 62.693 62.693 61.877 0.816 RESID 90 (V): CB 32.300 32.300 32.692 -0.392 RESID 90 (V): H 7.997 7.997 8.243 -0.246 RESID 91 (R): N 126.330 126.330 122.470 3.860 RESID 91 (R): HA 4.761 4.761 4.133 0.628 RESID 91 (R): C 174.084 174.084 174.760 -0.676 RESID 91 (R): CA 55.085 55.085 55.434 -0.349 RESID 91 (R): H 9.183 9.183 8.264 0.919 RESID 92 (S): N 115.701 115.701 110.613 5.088 RESID 92 (S): HA 4.995 4.995 4.647 0.348 RESID 92 (S): C 173.616 173.616 174.057 -0.441 RESID 92 (S): CA 59.519 59.519 57.999 1.520 RESID 92 (S): CB 64.634 64.634 63.976 0.658 RESID 92 (S): H 8.740 8.740 8.343 0.397 RESID 93 (A): N 130.939 130.939 123.102 7.837 RESID 93 (A): HA 4.319 4.319 4.729 -0.410 RESID 93 (A): C 181.664 181.664 175.211 6.453 RESID 93 (A): CA 53.234 53.234 50.191 3.042 RESID 93 (A): CB 21.573 21.573 18.567 3.006 RESID 93 (A): H 7.820 7.820 7.884 -0.064 N HA C CA CB H RESID 67 (V): 6.904 0.514 -1.826 -1.788 4.490 1.016 RESID 68 (R): ----- 1.426 0.046 -3.333 2.192 ----- RESID 69 (F): 5.767 1.015 -6.077 -2.745 3.533 1.105 RESID 70 (E): 0.814 1.987 -0.725 -4.586 6.327 0.679 RESID 71 (V): 2.778 0.771 -4.011 -4.738 3.260 0.308 RESID 72 (P): ----- 0.141 2.613 2.974 -1.020 ----- RESID 73 (S): 0.505 -0.860 3.963 4.302 -1.173 0.595 RESID 74 (G): 6.916 ----- 1.806 3.055 ----- 1.321 RESID 75 (D): 0.477 0.227 1.649 2.584 -0.916 -0.941 RESID 76 (L): 1.272 -1.411 1.419 5.236 -3.644 -1.239 RESID 77 (A): -6.585 -0.875 3.233 4.576 -3.977 -0.328 RESID 78 (A): -6.938 -0.106 2.588 1.689 -0.251 -0.823 RESID 79 (L): 7.257 -1.134 3.575 4.321 ----- -0.518 RESID 80 (L): 1.498 -0.951 5.337 3.685 -3.561 0.832 RESID 81 (S): -0.468 -1.109 4.187 5.412 -2.915 -0.878 RESID 82 (S): -4.793 -0.883 3.486 5.739 -0.000 -0.310 RESID 83 (V): 1.753 -1.373 5.042 5.774 -4.010 0.115 RESID 84 (R): 2.548 -1.222 2.114 4.263 -3.684 -0.074 RESID 85 (R): -4.309 -1.046 2.444 2.262 -2.070 -1.547 RESID 86 (V): -10.625 -1.251 -0.687 -0.240 -2.112 -1.746 RESID 87 (S): -1.950 -0.267 0.243 1.088 -2.424 -0.767 RESID 88 (D): -3.335 0.236 1.182 0.903 0.302 0.263 RESID 89 (D): -1.629 -0.483 -0.983 1.692 -1.235 -0.199 RESID 90 (V): 0.755 0.429 0.151 0.816 -0.392 -0.246 RESID 91 (R): 3.860 0.628 -0.676 -0.349 ----- 0.919 RESID 92 (S): 5.088 0.348 -0.441 1.520 0.658 0.397 RESID 93 (A): 7.837 -0.410 6.453 3.042 3.006 -0.064 DATA CS_STAT_INFO N RMS: 4.712 ppm Count: 26 Average Difference: -0.694 +/- 4.753 ppm DATA CS_STAT_INFO HA RMS: 0.916 ppm Count: 29 Average Difference: 0.197 +/- 0.910 ppm DATA CS_STAT_INFO C RMS: 3.030 ppm Count: 28 Average Difference: -1.314 +/- 2.780 ppm DATA CS_STAT_INFO CA RMS: 3.475 ppm Count: 28 Average Difference: -1.572 +/- 3.156 ppm DATA CS_STAT_INFO CB RMS: 2.866 ppm Count: 24 Average Difference: 0.401 +/- 2.899 ppm DATA CS_STAT_INFO HN RMS: 0.818 ppm Count: 26 Average Difference: 0.064 +/- 0.832 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 122.349 0.233 RESID 66 (F): HA 5.417 5.417 4.485 0.932 RESID 66 (F): C 174.032 174.032 175.197 -1.165 RESID 66 (F): CA 55.716 55.716 58.087 -2.371 RESID 66 (F): H 8.956 8.956 8.242 0.714 RESID 67 (V): N 125.787 125.787 120.652 5.135 RESID 67 (V): HA 5.001 5.001 4.498 0.502 RESID 67 (V): C 172.630 172.630 174.598 -1.968 RESID 67 (V): CA 59.022 59.022 60.111 -1.089 RESID 67 (V): CB 35.886 35.886 33.617 2.269 RESID 67 (V): H 8.954 8.954 7.956 0.998 RESID 68 (R): HA 5.650 5.650 4.333 1.317 RESID 68 (R): C 176.368 176.368 176.194 0.174 RESID 68 (R): CA 54.366 54.366 57.621 -3.255 RESID 68 (R): CB 32.875 32.875 30.868 2.007 RESID 69 (F): N 124.425 124.425 117.043 7.382 RESID 69 (F): HA 5.573 5.573 4.712 0.861 RESID 69 (F): C 170.242 170.242 176.564 -6.322 RESID 69 (F): CA 55.423 55.423 58.122 -2.699 RESID 69 (F): CB 42.260 42.260 38.228 4.032 RESID 69 (F): H 9.058 9.058 7.790 1.268 RESID 70 (E): N 116.577 116.577 120.219 -3.642 RESID 70 (E): HA 5.921 5.921 4.263 1.658 RESID 70 (E): C 174.811 174.811 175.691 -0.880 RESID 70 (E): CA 52.932 52.932 56.762 -3.830 RESID 70 (E): CB 36.143 36.143 30.537 5.606 RESID 70 (E): H 8.572 8.572 8.023 0.549 RESID 71 (V): N 121.977 121.977 123.267 -1.290 RESID 71 (V): HA 5.000 5.000 4.285 0.715 RESID 71 (V): C 170.605 170.605 174.109 -3.504 RESID 71 (V): CA 57.919 57.919 62.450 -4.531 RESID 71 (V): CB 37.049 37.049 33.765 3.284 RESID 71 (V): H 8.882 8.882 8.434 0.448 RESID 72 (P): HA 4.914 4.914 4.751 0.163 RESID 72 (P): C 179.275 179.275 175.805 3.470 RESID 72 (P): CA 64.579 64.579 62.480 2.099 RESID 72 (P): CB 31.924 31.924 31.029 0.895 RESID 73 (S): N 120.533 120.533 116.009 4.524 RESID 73 (S): HA 3.699 3.699 5.231 -1.532 RESID 73 (S): C 177.355 177.355 172.252 5.103 RESID 73 (S): CA 62.666 62.666 56.610 6.056 RESID 73 (S): CB 62.640 62.640 66.108 -3.468 RESID 73 (S): H 8.932 8.932 7.964 0.968 RESID 74 (G): N 108.957 108.957 104.125 4.832 RESID 74 (G): C 174.603 174.603 172.420 2.183 RESID 74 (G): CA 46.308 46.308 43.785 2.523 RESID 74 (G): H 9.046 9.046 8.273 0.773 RESID 75 (D): N 118.276 118.276 118.453 -0.177 RESID 75 (D): HA 5.018 5.018 4.612 0.406 RESID 75 (D): C 175.486 175.486 173.552 1.934 RESID 75 (D): CA 54.741 54.741 52.135 2.606 RESID 75 (D): CB 42.900 42.900 44.315 -1.415 RESID 75 (D): H 7.873 7.873 8.663 -0.790 RESID 76 (L): N 120.899 120.899 120.424 0.475 RESID 76 (L): HA 3.629 3.629 5.015 -1.386 RESID 76 (L): C 176.991 176.991 175.624 1.367 RESID 76 (L): CA 58.979 58.979 53.672 5.307 RESID 76 (L): CB 41.622 41.622 44.892 -3.270 RESID 76 (L): H 7.126 7.126 8.362 -1.236 RESID 77 (A): N 119.926 119.926 127.239 -7.313 RESID 77 (A): HA 3.733 3.733 4.552 -0.819 RESID 77 (A): C 180.158 180.158 176.930 3.228 RESID 77 (A): CA 55.834 55.834 51.298 4.536 RESID 77 (A): CB 17.304 17.304 20.753 -3.449 RESID 77 (A): H 8.680 8.680 8.846 -0.166 RESID 78 (A): N 121.891 121.891 129.410 -7.519 RESID 78 (A): HA 3.942 3.942 4.045 -0.103 RESID 78 (A): C 180.002 180.002 177.441 2.561 RESID 78 (A): CA 54.741 54.741 53.010 1.731 RESID 78 (A): CB 18.397 18.397 18.578 -0.181 RESID 78 (A): H 8.056 8.056 8.920 -0.864 RESID 79 (L): N 123.051 123.051 115.721 7.330 RESID 79 (L): HA 2.881 2.881 4.012 -1.131 RESID 79 (L): C 178.704 178.704 175.135 3.569 RESID 79 (L): CA 58.812 58.812 54.495 4.317 RESID 79 (L): H 7.775 7.775 8.338 -0.563 RESID 80 (L): N 120.108 120.108 118.688 1.420 RESID 80 (L): HA 3.577 3.577 4.441 -0.864 RESID 80 (L): C 179.224 179.224 173.940 5.284 RESID 80 (L): CA 57.581 57.581 53.903 3.678 RESID 80 (L): CB 41.145 41.145 44.696 -3.551 RESID 80 (L): H 8.546 8.546 7.607 0.939 RESID 81 (S): N 113.635 113.635 113.580 0.055 RESID 81 (S): HA 4.041 4.041 5.335 -1.294 RESID 81 (S): C 176.939 176.939 172.617 4.322 RESID 81 (S): CA 62.029 62.029 56.522 5.507 RESID 81 (S): CB 62.708 62.708 66.164 -3.456 RESID 81 (S): H 8.117 8.117 9.062 -0.945 RESID 82 (S): N 117.004 117.004 120.578 -3.574 RESID 82 (S): HA 4.155 4.155 5.054 -0.899 RESID 82 (S): C 177.355 177.355 173.745 3.610 RESID 82 (S): CA 62.600 62.600 57.067 5.533 RESID 82 (S): CB 63.330 63.330 63.706 -0.376 RESID 82 (S): H 7.704 7.704 8.378 -0.674 RESID 83 (V): N 123.259 123.259 121.532 1.727 RESID 83 (V): HA 3.386 3.386 4.579 -1.193 RESID 83 (V): C 178.601 178.601 173.208 5.393 RESID 83 (V): CA 66.492 66.492 61.157 5.335 RESID 83 (V): CB 31.240 31.240 34.262 -3.022 RESID 83 (V): H 8.666 8.666 8.504 0.162 RESID 84 (R): N 119.832 119.832 118.063 1.769 RESID 84 (R): HA 4.185 4.185 5.439 -1.254 RESID 84 (R): C 176.887 176.887 174.897 1.990 RESID 84 (R): CA 58.977 58.977 54.948 4.029 RESID 84 (R): CB 29.912 29.912 33.820 -3.908 RESID 84 (R): H 8.075 8.075 8.126 -0.051 RESID 85 (R): N 115.505 115.505 120.187 -4.682 RESID 85 (R): HA 4.237 4.237 4.908 -0.671 RESID 85 (R): C 177.666 177.666 174.881 2.785 RESID 85 (R): CA 57.954 57.954 55.938 2.016 RESID 85 (R): CB 30.830 30.830 32.124 -1.294 RESID 85 (R): H 7.190 7.190 8.668 -1.478 RESID 86 (V): N 111.155 111.155 121.626 -10.471 RESID 86 (V): HA 4.452 4.452 5.593 -1.141 RESID 86 (V): C 174.188 174.188 174.901 -0.713 RESID 86 (V): CA 60.617 60.617 60.721 -0.104 RESID 86 (V): CB 32.880 32.880 35.023 -2.143 RESID 86 (V): H 7.278 7.278 8.592 -1.314 RESID 87 (S): N 115.486 115.486 112.978 2.508 RESID 87 (S): HA 4.827 4.827 4.497 0.330 RESID 87 (S): C 172.474 172.474 171.268 1.206 RESID 87 (S): CA 57.870 57.870 57.380 0.490 RESID 87 (S): CB 65.262 65.262 66.896 -1.634 RESID 87 (S): H 7.636 7.636 8.013 -0.377 RESID 88 (D): N 120.900 120.900 123.820 -2.920 RESID 88 (D): HA 4.966 4.966 4.655 0.311 RESID 88 (D): C 175.399 175.399 173.713 1.686 RESID 88 (D): CA 53.800 53.800 52.180 1.620 RESID 88 (D): CB 43.700 43.700 42.046 1.654 RESID 88 (D): H 8.840 8.840 8.714 0.126 RESID 89 (D): N 118.474 118.474 122.402 -3.928 RESID 89 (D): HA 4.480 4.480 4.946 -0.466 RESID 89 (D): C 174.343 174.343 176.797 -2.454 RESID 89 (D): CA 54.339 54.339 52.120 2.219 RESID 89 (D): CB 40.674 40.674 40.605 0.069 RESID 89 (D): H 8.495 8.495 8.485 0.010 RESID 90 (V): N 119.779 119.779 119.769 0.010 RESID 90 (V): HA 4.725 4.725 4.056 0.669 RESID 90 (V): C 176.680 176.680 176.242 0.438 RESID 90 (V): CA 62.693 62.693 62.529 0.164 RESID 90 (V): CB 32.300 32.300 31.857 0.443 RESID 90 (V): H 7.997 7.997 8.259 -0.262 RESID 91 (R): N 126.330 126.330 121.993 4.337 RESID 91 (R): HA 4.761 4.761 4.019 0.742 RESID 91 (R): C 174.084 174.084 175.752 -1.668 RESID 91 (R): CA 55.085 55.085 56.352 -1.267 RESID 91 (R): H 9.183 9.183 7.930 1.253 RESID 92 (S): N 115.701 115.701 115.185 0.516 RESID 92 (S): HA 4.995 4.995 4.459 0.536 RESID 92 (S): C 173.616 173.616 174.305 -0.689 RESID 92 (S): CA 59.519 59.519 58.943 0.576 RESID 92 (S): CB 64.634 64.634 63.740 0.894 RESID 92 (S): H 8.740 8.740 8.157 0.583 RESID 93 (A): N 130.939 130.939 122.306 8.633 RESID 93 (A): HA 4.319 4.319 4.638 -0.319 RESID 93 (A): C 181.664 181.664 175.252 6.412 RESID 93 (A): CA 53.234 53.234 52.303 0.931 RESID 93 (A): CB 21.573 21.573 19.478 2.095 RESID 93 (A): H 7.820 7.820 7.855 -0.035 N HA C CA CB H RESID 67 (V): 5.135 0.502 -1.968 -1.089 2.269 0.998 RESID 68 (R): ----- 1.317 0.174 -3.255 2.007 ----- RESID 69 (F): 7.382 0.861 -6.322 -2.699 4.032 1.268 RESID 70 (E): -3.642 1.658 -0.880 -3.830 5.606 0.549 RESID 71 (V): -1.290 0.715 -3.504 -4.531 3.284 0.448 RESID 72 (P): ----- 0.163 3.470 2.099 0.895 ----- RESID 73 (S): 4.524 -1.532 5.103 6.056 -3.468 0.968 RESID 74 (G): 4.832 ----- 2.183 2.523 ----- 0.773 RESID 75 (D): -0.177 0.406 1.934 2.606 -1.415 -0.790 RESID 76 (L): 0.475 -1.386 1.367 5.307 -3.270 -1.236 RESID 77 (A): -7.313 -0.819 3.228 4.536 -3.449 -0.166 RESID 78 (A): -7.519 -0.103 2.561 1.731 -0.181 -0.864 RESID 79 (L): 7.330 -1.131 3.569 4.317 ----- -0.563 RESID 80 (L): 1.420 -0.864 5.284 3.678 -3.551 0.939 RESID 81 (S): 0.055 -1.294 4.322 5.507 -3.456 -0.945 RESID 82 (S): -3.574 -0.899 3.610 5.533 -0.376 -0.674 RESID 83 (V): 1.727 -1.193 5.393 5.335 -3.022 0.162 RESID 84 (R): 1.769 -1.254 1.990 4.029 -3.908 -0.051 RESID 85 (R): -4.682 -0.671 2.785 2.016 -1.294 -1.478 RESID 86 (V): -10.471 -1.141 -0.713 -0.104 -2.143 -1.314 RESID 87 (S): 2.508 0.330 1.206 0.490 -1.634 -0.377 RESID 88 (D): -2.920 0.311 1.686 1.620 1.654 0.126 RESID 89 (D): -3.928 -0.466 -2.454 2.219 0.069 0.010 RESID 90 (V): 0.010 0.669 0.438 0.164 0.443 -0.262 RESID 91 (R): 4.337 0.742 -1.668 -1.267 ----- 1.253 RESID 92 (S): 0.516 0.536 -0.689 0.576 0.894 0.583 RESID 93 (A): 8.633 -0.319 6.412 0.931 2.095 -0.035 DATA CS_STAT_INFO N RMS: 4.723 ppm Count: 26 Average Difference: -0.207 +/- 4.812 ppm DATA CS_STAT_INFO HA RMS: 0.908 ppm Count: 29 Average Difference: 0.179 +/- 0.905 ppm DATA CS_STAT_INFO C RMS: 3.231 ppm Count: 28 Average Difference: -1.334 +/- 2.997 ppm DATA CS_STAT_INFO CA RMS: 3.372 ppm Count: 28 Average Difference: -1.505 +/- 3.073 ppm DATA CS_STAT_INFO CB RMS: 2.671 ppm Count: 24 Average Difference: 0.330 +/- 2.708 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 26 Average Difference: -0.001 +/- 0.817 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 121.501 1.081 RESID 66 (F): HA 5.417 5.417 4.351 1.066 RESID 66 (F): C 174.032 174.032 174.741 -0.709 RESID 66 (F): CA 55.716 55.716 57.638 -1.922 RESID 66 (F): H 8.956 8.956 8.291 0.665 RESID 67 (V): N 125.787 125.787 122.790 2.997 RESID 67 (V): HA 5.001 5.001 3.921 1.080 RESID 67 (V): C 172.630 172.630 174.811 -2.181 RESID 67 (V): CA 59.022 59.022 62.334 -3.312 RESID 67 (V): CB 35.886 35.886 30.326 5.560 RESID 67 (V): H 8.954 8.954 7.967 0.987 RESID 68 (R): HA 5.650 5.650 4.289 1.361 RESID 68 (R): C 176.368 176.368 176.273 0.095 RESID 68 (R): CA 54.366 54.366 57.266 -2.900 RESID 68 (R): CB 32.875 32.875 30.661 2.214 RESID 69 (F): N 124.425 124.425 116.259 8.166 RESID 69 (F): HA 5.573 5.573 4.764 0.809 RESID 69 (F): C 170.242 170.242 176.123 -5.881 RESID 69 (F): CA 55.423 55.423 57.496 -2.073 RESID 69 (F): CB 42.260 42.260 38.334 3.926 RESID 69 (F): H 9.058 9.058 7.851 1.207 RESID 70 (E): N 116.577 116.577 118.167 -1.590 RESID 70 (E): HA 5.921 5.921 4.005 1.916 RESID 70 (E): C 174.811 174.811 175.450 -0.639 RESID 70 (E): CA 52.932 52.932 57.153 -4.221 RESID 70 (E): CB 36.143 36.143 29.906 6.237 RESID 70 (E): H 8.572 8.572 7.783 0.789 RESID 71 (V): N 121.977 121.977 121.202 0.775 RESID 71 (V): HA 5.000 5.000 4.346 0.653 RESID 71 (V): C 170.605 170.605 174.581 -3.976 RESID 71 (V): CA 57.919 57.919 62.733 -4.814 RESID 71 (V): CB 37.049 37.049 33.093 3.956 RESID 71 (V): H 8.882 8.882 8.614 0.268 RESID 72 (P): HA 4.914 4.914 4.883 0.031 RESID 72 (P): C 179.275 179.275 176.145 3.130 RESID 72 (P): CA 64.579 64.579 61.146 3.433 RESID 72 (P): CB 31.924 31.924 33.767 -1.843 RESID 73 (S): N 120.533 120.533 112.137 8.396 RESID 73 (S): HA 3.699 3.699 4.912 -1.213 RESID 73 (S): C 177.355 177.355 173.258 4.097 RESID 73 (S): CA 62.666 62.666 57.592 5.074 RESID 73 (S): CB 62.640 62.640 65.225 -2.585 RESID 73 (S): H 8.932 8.932 8.221 0.711 RESID 74 (G): N 108.957 108.957 107.583 1.374 RESID 74 (G): C 174.603 174.603 172.373 2.230 RESID 74 (G): CA 46.308 46.308 43.242 3.066 RESID 74 (G): H 9.046 9.046 7.910 1.136 RESID 75 (D): N 118.276 118.276 117.995 0.281 RESID 75 (D): HA 5.018 5.018 4.635 0.383 RESID 75 (D): C 175.486 175.486 173.559 1.927 RESID 75 (D): CA 54.741 54.741 52.266 2.475 RESID 75 (D): CB 42.900 42.900 44.358 -1.458 RESID 75 (D): H 7.873 7.873 8.672 -0.799 RESID 76 (L): N 120.899 120.899 120.616 0.283 RESID 76 (L): HA 3.629 3.629 5.019 -1.390 RESID 76 (L): C 176.991 176.991 175.581 1.410 RESID 76 (L): CA 58.979 58.979 53.667 5.312 RESID 76 (L): CB 41.622 41.622 44.898 -3.276 RESID 76 (L): H 7.126 7.126 8.371 -1.245 RESID 77 (A): N 119.926 119.926 127.122 -7.196 RESID 77 (A): HA 3.733 3.733 4.560 -0.827 RESID 77 (A): C 180.158 180.158 177.023 3.135 RESID 77 (A): CA 55.834 55.834 51.273 4.561 RESID 77 (A): CB 17.304 17.304 21.084 -3.780 RESID 77 (A): H 8.680 8.680 8.840 -0.160 RESID 78 (A): N 121.891 121.891 128.959 -7.068 RESID 78 (A): HA 3.942 3.942 4.031 -0.089 RESID 78 (A): C 180.002 180.002 177.421 2.581 RESID 78 (A): CA 54.741 54.741 53.089 1.653 RESID 78 (A): CB 18.397 18.397 18.580 -0.183 RESID 78 (A): H 8.056 8.056 8.915 -0.859 RESID 79 (L): N 123.051 123.051 115.725 7.326 RESID 79 (L): HA 2.881 2.881 4.012 -1.131 RESID 79 (L): C 178.704 178.704 175.134 3.570 RESID 79 (L): CA 58.812 58.812 54.472 4.340 RESID 79 (L): H 7.775 7.775 8.273 -0.498 RESID 80 (L): N 120.108 120.108 118.653 1.455 RESID 80 (L): HA 3.577 3.577 4.444 -0.867 RESID 80 (L): C 179.224 179.224 173.935 5.289 RESID 80 (L): CA 57.581 57.581 53.880 3.701 RESID 80 (L): CB 41.145 41.145 44.731 -3.586 RESID 80 (L): H 8.546 8.546 7.788 0.758 RESID 81 (S): N 113.635 113.635 113.560 0.075 RESID 81 (S): HA 4.041 4.041 5.314 -1.273 RESID 81 (S): C 176.939 176.939 172.690 4.249 RESID 81 (S): CA 62.029 62.029 56.541 5.489 RESID 81 (S): CB 62.708 62.708 66.120 -3.412 RESID 81 (S): H 8.117 8.117 9.047 -0.930 RESID 82 (S): N 117.004 117.004 120.842 -3.838 RESID 82 (S): HA 4.155 4.155 5.089 -0.934 RESID 82 (S): C 177.355 177.355 173.820 3.535 RESID 82 (S): CA 62.600 62.600 57.299 5.301 RESID 82 (S): CB 63.330 63.330 63.557 -0.227 RESID 82 (S): H 7.704 7.704 8.513 -0.809 RESID 83 (V): N 123.259 123.259 120.558 2.701 RESID 83 (V): HA 3.386 3.386 4.616 -1.230 RESID 83 (V): C 178.601 178.601 173.231 5.370 RESID 83 (V): CA 66.492 66.492 61.174 5.318 RESID 83 (V): CB 31.240 31.240 33.954 -2.714 RESID 83 (V): H 8.666 8.666 8.243 0.423 RESID 84 (R): N 119.832 119.832 117.915 1.917 RESID 84 (R): HA 4.185 4.185 5.408 -1.223 RESID 84 (R): C 176.887 176.887 175.435 1.452 RESID 84 (R): CA 58.977 58.977 54.863 4.114 RESID 84 (R): CB 29.912 29.912 33.811 -3.899 RESID 84 (R): H 8.075 8.075 8.602 -0.527 RESID 85 (R): N 115.505 115.505 121.222 -5.717 RESID 85 (R): HA 4.237 4.237 4.834 -0.597 RESID 85 (R): C 177.666 177.666 174.744 2.922 RESID 85 (R): CA 57.954 57.954 55.762 2.192 RESID 85 (R): CB 30.830 30.830 32.129 -1.299 RESID 85 (R): H 7.190 7.190 8.389 -1.199 RESID 86 (V): N 111.155 111.155 121.786 -10.631 RESID 86 (V): HA 4.452 4.452 5.284 -0.832 RESID 86 (V): C 174.188 174.188 174.826 -0.638 RESID 86 (V): CA 60.617 60.617 60.914 -0.297 RESID 86 (V): CB 32.880 32.880 34.731 -1.851 RESID 86 (V): H 7.278 7.278 8.481 -1.203 RESID 87 (S): N 115.486 115.486 116.572 -1.086 RESID 87 (S): HA 4.827 4.827 4.764 0.063 RESID 87 (S): C 172.474 172.474 172.045 0.429 RESID 87 (S): CA 57.870 57.870 56.905 0.965 RESID 87 (S): CB 65.262 65.262 67.702 -2.440 RESID 87 (S): H 7.636 7.636 8.314 -0.678 RESID 88 (D): N 120.900 120.900 124.713 -3.813 RESID 88 (D): HA 4.966 4.966 4.848 0.118 RESID 88 (D): C 175.399 175.399 174.158 1.241 RESID 88 (D): CA 53.800 53.800 52.623 1.177 RESID 88 (D): CB 43.700 43.700 42.699 1.001 RESID 88 (D): H 8.840 8.840 9.007 -0.167 RESID 89 (D): N 118.474 118.474 122.629 -4.155 RESID 89 (D): HA 4.480 4.480 4.664 -0.184 RESID 89 (D): C 174.343 174.343 175.571 -1.228 RESID 89 (D): CA 54.339 54.339 53.005 1.334 RESID 89 (D): CB 40.674 40.674 41.063 -0.389 RESID 89 (D): H 8.495 8.495 8.464 0.031 RESID 90 (V): N 119.779 119.779 124.664 -4.885 RESID 90 (V): HA 4.725 4.725 4.216 0.509 RESID 90 (V): C 176.680 176.680 175.790 0.890 RESID 90 (V): CA 62.693 62.693 62.065 0.628 RESID 90 (V): CB 32.300 32.300 32.699 -0.399 RESID 90 (V): H 7.997 7.997 8.521 -0.524 RESID 91 (R): N 126.330 126.330 127.282 -0.952 RESID 91 (R): HA 4.761 4.761 4.177 0.584 RESID 91 (R): C 174.084 174.084 175.921 -1.837 RESID 91 (R): CA 55.085 55.085 56.479 -1.394 RESID 91 (R): H 9.183 9.183 8.592 0.591 RESID 92 (S): N 115.701 115.701 110.246 5.455 RESID 92 (S): HA 4.995 4.995 3.942 1.053 RESID 92 (S): C 173.616 173.616 173.841 -0.225 RESID 92 (S): CA 59.519 59.519 59.896 -0.377 RESID 92 (S): CB 64.634 64.634 61.086 3.548 RESID 92 (S): H 8.740 8.740 8.518 0.222 RESID 93 (A): N 130.939 130.939 121.534 9.405 RESID 93 (A): HA 4.319 4.319 4.560 -0.241 RESID 93 (A): C 181.664 181.664 175.593 6.071 RESID 93 (A): CA 53.234 53.234 52.258 0.976 RESID 93 (A): CB 21.573 21.573 19.030 2.543 RESID 93 (A): H 7.820 7.820 8.141 -0.321 N HA C CA CB H RESID 67 (V): 2.997 1.080 -2.181 -3.312 5.560 0.987 RESID 68 (R): ----- 1.361 0.095 -2.900 2.214 ----- RESID 69 (F): 8.166 0.809 -5.881 -2.073 3.926 1.207 RESID 70 (E): -1.590 1.916 -0.639 -4.221 6.237 0.789 RESID 71 (V): 0.775 0.653 -3.976 -4.814 3.956 0.268 RESID 72 (P): ----- 0.031 3.130 3.433 -1.843 ----- RESID 73 (S): 8.396 -1.213 4.097 5.074 -2.585 0.711 RESID 74 (G): 1.374 ----- 2.230 3.066 ----- 1.136 RESID 75 (D): 0.281 0.383 1.927 2.475 -1.458 -0.799 RESID 76 (L): 0.283 -1.390 1.410 5.312 -3.276 -1.245 RESID 77 (A): -7.196 -0.827 3.135 4.561 -3.780 -0.160 RESID 78 (A): -7.068 -0.089 2.581 1.653 -0.183 -0.859 RESID 79 (L): 7.326 -1.131 3.570 4.340 ----- -0.498 RESID 80 (L): 1.455 -0.867 5.289 3.701 -3.586 0.758 RESID 81 (S): 0.075 -1.273 4.249 5.489 -3.412 -0.930 RESID 82 (S): -3.838 -0.934 3.535 5.301 -0.227 -0.809 RESID 83 (V): 2.701 -1.230 5.370 5.318 -2.714 0.423 RESID 84 (R): 1.917 -1.223 1.452 4.114 -3.899 -0.527 RESID 85 (R): -5.717 -0.597 2.922 2.192 -1.299 -1.199 RESID 86 (V): -10.631 -0.832 -0.638 -0.297 -1.851 -1.203 RESID 87 (S): -1.086 0.063 0.429 0.965 -2.440 -0.678 RESID 88 (D): -3.813 0.118 1.241 1.177 1.001 -0.167 RESID 89 (D): -4.155 -0.184 -1.228 1.334 -0.389 0.031 RESID 90 (V): -4.885 0.509 0.890 0.628 -0.399 -0.524 RESID 91 (R): -0.952 0.584 -1.837 -1.394 ----- 0.591 RESID 92 (S): 5.455 1.053 -0.225 -0.377 3.548 0.222 RESID 93 (A): 9.405 -0.241 6.071 0.976 2.543 -0.321 DATA CS_STAT_INFO N RMS: 5.028 ppm Count: 26 Average Difference: -0.029 +/- 5.128 ppm DATA CS_STAT_INFO HA RMS: 0.910 ppm Count: 29 Average Difference: 0.115 +/- 0.918 ppm DATA CS_STAT_INFO C RMS: 3.078 ppm Count: 28 Average Difference: -1.297 +/- 2.843 ppm DATA CS_STAT_INFO CA RMS: 3.389 ppm Count: 28 Average Difference: -1.421 +/- 3.133 ppm DATA CS_STAT_INFO CB RMS: 3.039 ppm Count: 24 Average Difference: 0.182 +/- 3.098 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 26 Average Difference: 0.082 +/- 0.777 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 120.480 2.102 RESID 66 (F): HA 5.417 5.417 4.528 0.889 RESID 66 (F): C 174.032 174.032 175.417 -1.385 RESID 66 (F): CA 55.716 55.716 58.303 -2.587 RESID 66 (F): H 8.956 8.956 8.400 0.556 RESID 67 (V): N 125.787 125.787 122.100 3.687 RESID 67 (V): HA 5.001 5.001 4.307 0.694 RESID 67 (V): C 172.630 172.630 174.949 -2.319 RESID 67 (V): CA 59.022 59.022 61.452 -2.430 RESID 67 (V): CB 35.886 35.886 32.457 3.429 RESID 67 (V): H 8.954 8.954 8.351 0.603 RESID 68 (R): HA 5.650 5.650 4.326 1.324 RESID 68 (R): C 176.368 176.368 176.229 0.139 RESID 68 (R): CA 54.366 54.366 57.681 -3.315 RESID 68 (R): CB 32.875 32.875 30.730 2.145 RESID 69 (F): N 124.425 124.425 116.665 7.760 RESID 69 (F): HA 5.573 5.573 4.655 0.918 RESID 69 (F): C 170.242 170.242 175.899 -5.657 RESID 69 (F): CA 55.423 55.423 57.474 -2.051 RESID 69 (F): CB 42.260 42.260 38.295 3.965 RESID 69 (F): H 9.058 9.058 7.908 1.150 RESID 70 (E): N 116.577 116.577 120.048 -3.471 RESID 70 (E): HA 5.921 5.921 4.236 1.685 RESID 70 (E): C 174.811 174.811 175.770 -0.959 RESID 70 (E): CA 52.932 52.932 56.903 -3.971 RESID 70 (E): CB 36.143 36.143 31.010 5.133 RESID 70 (E): H 8.572 8.572 7.345 1.227 RESID 71 (V): N 121.977 121.977 122.484 -0.507 RESID 71 (V): HA 5.000 5.000 4.330 0.670 RESID 71 (V): C 170.605 170.605 173.963 -3.358 RESID 71 (V): CA 57.919 57.919 62.695 -4.776 RESID 71 (V): CB 37.049 37.049 34.129 2.920 RESID 71 (V): H 8.882 8.882 8.468 0.414 RESID 72 (P): HA 4.914 4.914 4.666 0.248 RESID 72 (P): C 179.275 179.275 175.470 3.805 RESID 72 (P): CA 64.579 64.579 62.994 1.585 RESID 72 (P): CB 31.924 31.924 30.836 1.088 RESID 73 (S): N 120.533 120.533 115.850 4.683 RESID 73 (S): HA 3.699 3.699 5.146 -1.447 RESID 73 (S): C 177.355 177.355 172.167 5.188 RESID 73 (S): CA 62.666 62.666 55.998 6.668 RESID 73 (S): CB 62.640 62.640 66.749 -4.109 RESID 73 (S): H 8.932 8.932 7.693 1.239 RESID 74 (G): N 108.957 108.957 105.955 3.002 RESID 74 (G): C 174.603 174.603 172.566 2.037 RESID 74 (G): CA 46.308 46.308 44.632 1.677 RESID 74 (G): H 9.046 9.046 7.932 1.114 RESID 75 (D): N 118.276 118.276 123.332 -5.056 RESID 75 (D): HA 5.018 5.018 4.617 0.401 RESID 75 (D): C 175.486 175.486 174.656 0.830 RESID 75 (D): CA 54.741 54.741 52.842 1.899 RESID 75 (D): CB 42.900 42.900 43.664 -0.764 RESID 75 (D): H 7.873 7.873 8.539 -0.666 RESID 76 (L): N 120.899 120.899 126.812 -5.913 RESID 76 (L): HA 3.629 3.629 4.529 -0.900 RESID 76 (L): C 176.991 176.991 176.237 0.754 RESID 76 (L): CA 58.979 58.979 54.454 4.525 RESID 76 (L): CB 41.622 41.622 43.563 -1.941 RESID 76 (L): H 7.126 7.126 8.522 -1.396 RESID 77 (A): N 119.926 119.926 124.251 -4.325 RESID 77 (A): HA 3.733 3.733 4.550 -0.817 RESID 77 (A): C 180.158 180.158 176.607 3.551 RESID 77 (A): CA 55.834 55.834 51.486 4.348 RESID 77 (A): CB 17.304 17.304 21.237 -3.933 RESID 77 (A): H 8.680 8.680 8.988 -0.308 RESID 78 (A): N 121.891 121.891 127.923 -6.032 RESID 78 (A): HA 3.942 3.942 4.037 -0.095 RESID 78 (A): C 180.002 180.002 177.535 2.467 RESID 78 (A): CA 54.741 54.741 52.863 1.878 RESID 78 (A): CB 18.397 18.397 18.479 -0.082 RESID 78 (A): H 8.056 8.056 9.031 -0.975 RESID 79 (L): N 123.051 123.051 115.881 7.170 RESID 79 (L): HA 2.881 2.881 4.112 -1.231 RESID 79 (L): C 178.704 178.704 174.885 3.819 RESID 79 (L): CA 58.812 58.812 54.625 4.187 RESID 79 (L): H 7.775 7.775 8.615 -0.840 RESID 80 (L): N 120.108 120.108 118.017 2.091 RESID 80 (L): HA 3.577 3.577 4.528 -0.951 RESID 80 (L): C 179.224 179.224 174.018 5.206 RESID 80 (L): CA 57.581 57.581 53.916 3.666 RESID 80 (L): CB 41.145 41.145 44.992 -3.848 RESID 80 (L): H 8.546 8.546 7.502 1.044 RESID 81 (S): N 113.635 113.635 116.743 -3.108 RESID 81 (S): HA 4.041 4.041 4.984 -0.943 RESID 81 (S): C 176.939 176.939 172.957 3.982 RESID 81 (S): CA 62.029 62.029 56.987 5.042 RESID 81 (S): CB 62.708 62.708 63.968 -1.260 RESID 81 (S): H 8.117 8.117 9.324 -1.207 RESID 82 (S): N 117.004 117.004 122.322 -5.318 RESID 82 (S): HA 4.155 4.155 5.289 -1.134 RESID 82 (S): C 177.355 177.355 174.048 3.307 RESID 82 (S): CA 62.600 62.600 56.877 5.723 RESID 82 (S): CB 63.330 63.330 62.872 0.458 RESID 82 (S): H 7.704 7.704 7.920 -0.216 RESID 83 (V): N 123.259 123.259 121.322 1.937 RESID 83 (V): HA 3.386 3.386 4.606 -1.220 RESID 83 (V): C 178.601 178.601 173.551 5.050 RESID 83 (V): CA 66.492 66.492 61.453 5.040 RESID 83 (V): CB 31.240 31.240 33.649 -2.409 RESID 83 (V): H 8.666 8.666 8.569 0.097 RESID 84 (R): N 119.832 119.832 117.570 2.262 RESID 84 (R): HA 4.185 4.185 5.190 -1.005 RESID 84 (R): C 176.887 176.887 175.042 1.845 RESID 84 (R): CA 58.977 58.977 55.150 3.827 RESID 84 (R): CB 29.912 29.912 34.328 -4.416 RESID 84 (R): H 8.075 8.075 8.403 -0.328 RESID 85 (R): N 115.505 115.505 119.843 -4.338 RESID 85 (R): HA 4.237 4.237 4.761 -0.524 RESID 85 (R): C 177.666 177.666 174.760 2.906 RESID 85 (R): CA 57.954 57.954 55.856 2.098 RESID 85 (R): CB 30.830 30.830 33.021 -2.191 RESID 85 (R): H 7.190 7.190 8.637 -1.447 RESID 86 (V): N 111.155 111.155 121.786 -10.631 RESID 86 (V): HA 4.452 4.452 5.355 -0.903 RESID 86 (V): C 174.188 174.188 175.086 -0.898 RESID 86 (V): CA 60.617 60.617 61.119 -0.502 RESID 86 (V): CB 32.880 32.880 34.589 -1.709 RESID 86 (V): H 7.278 7.278 8.727 -1.449 RESID 87 (S): N 115.486 115.486 117.148 -1.662 RESID 87 (S): HA 4.827 4.827 4.819 0.008 RESID 87 (S): C 172.474 172.474 171.979 0.495 RESID 87 (S): CA 57.870 57.870 58.768 -0.898 RESID 87 (S): CB 65.262 65.262 65.024 0.238 RESID 87 (S): H 7.636 7.636 8.549 -0.913 RESID 88 (D): N 120.900 120.900 125.921 -5.021 RESID 88 (D): HA 4.966 4.966 4.431 0.535 RESID 88 (D): C 175.399 175.399 173.968 1.431 RESID 88 (D): CA 53.800 53.800 52.858 0.942 RESID 88 (D): CB 43.700 43.700 42.200 1.500 RESID 88 (D): H 8.840 8.840 8.423 0.417 RESID 89 (D): N 118.474 118.474 119.019 -0.545 RESID 89 (D): HA 4.480 4.480 5.178 -0.698 RESID 89 (D): C 174.343 174.343 174.703 -0.360 RESID 89 (D): CA 54.339 54.339 52.196 2.143 RESID 89 (D): CB 40.674 40.674 41.818 -1.144 RESID 89 (D): H 8.495 8.495 8.313 0.182 RESID 90 (V): N 119.779 119.779 120.961 -1.182 RESID 90 (V): HA 4.725 4.725 3.970 0.755 RESID 90 (V): C 176.680 176.680 176.226 0.454 RESID 90 (V): CA 62.693 62.693 63.234 -0.541 RESID 90 (V): CB 32.300 32.300 32.406 -0.106 RESID 90 (V): H 7.997 7.997 8.476 -0.479 RESID 91 (R): N 126.330 126.330 117.225 9.105 RESID 91 (R): HA 4.761 4.761 4.170 0.591 RESID 91 (R): C 174.084 174.084 175.324 -1.240 RESID 91 (R): CA 55.085 55.085 55.846 -0.761 RESID 91 (R): H 9.183 9.183 8.069 1.114 RESID 92 (S): N 115.701 115.701 111.641 4.060 RESID 92 (S): HA 4.995 4.995 4.575 0.420 RESID 92 (S): C 173.616 173.616 174.659 -1.043 RESID 92 (S): CA 59.519 59.519 58.586 0.933 RESID 92 (S): CB 64.634 64.634 64.371 0.263 RESID 92 (S): H 8.740 8.740 7.977 0.763 RESID 93 (A): N 130.939 130.939 123.657 7.282 RESID 93 (A): HA 4.319 4.319 4.668 -0.349 RESID 93 (A): C 181.664 181.664 175.421 6.243 RESID 93 (A): CA 53.234 53.234 51.259 1.975 RESID 93 (A): CB 21.573 21.573 19.259 2.314 RESID 93 (A): H 7.820 7.820 7.893 -0.073 N HA C CA CB H RESID 67 (V): 3.687 0.694 -2.319 -2.430 3.429 0.603 RESID 68 (R): ----- 1.324 0.139 -3.315 2.145 ----- RESID 69 (F): 7.760 0.918 -5.657 -2.051 3.965 1.150 RESID 70 (E): -3.471 1.685 -0.959 -3.971 5.133 1.227 RESID 71 (V): -0.507 0.670 -3.358 -4.776 2.920 0.414 RESID 72 (P): ----- 0.248 3.805 1.585 1.088 ----- RESID 73 (S): 4.683 -1.447 5.188 6.668 -4.109 1.239 RESID 74 (G): 3.002 ----- 2.037 1.677 ----- 1.114 RESID 75 (D): -5.056 0.401 0.830 1.899 -0.764 -0.666 RESID 76 (L): -5.913 -0.900 0.754 4.525 -1.941 -1.396 RESID 77 (A): -4.325 -0.817 3.551 4.348 -3.933 -0.308 RESID 78 (A): -6.032 -0.095 2.467 1.878 -0.082 -0.975 RESID 79 (L): 7.170 -1.231 3.819 4.187 ----- -0.840 RESID 80 (L): 2.091 -0.951 5.206 3.666 -3.848 1.044 RESID 81 (S): -3.108 -0.943 3.982 5.042 -1.260 -1.207 RESID 82 (S): -5.318 -1.134 3.307 5.723 0.458 -0.216 RESID 83 (V): 1.937 -1.220 5.050 5.040 -2.409 0.097 RESID 84 (R): 2.262 -1.005 1.845 3.827 -4.416 -0.328 RESID 85 (R): -4.338 -0.524 2.906 2.098 -2.191 -1.447 RESID 86 (V): -10.631 -0.903 -0.898 -0.502 -1.709 -1.449 RESID 87 (S): -1.662 0.008 0.495 -0.898 0.238 -0.913 RESID 88 (D): -5.021 0.535 1.431 0.942 1.500 0.417 RESID 89 (D): -0.545 -0.698 -0.360 2.143 -1.144 0.182 RESID 90 (V): -1.182 0.755 0.454 -0.541 -0.106 -0.479 RESID 91 (R): 9.105 0.591 -1.240 -0.761 ----- 1.114 RESID 92 (S): 4.060 0.420 -1.043 0.933 0.263 0.763 RESID 93 (A): 7.282 -0.349 6.243 1.975 2.314 -0.073 DATA CS_STAT_INFO N RMS: 5.014 ppm Count: 26 Average Difference: 0.076 +/- 5.113 ppm DATA CS_STAT_INFO HA RMS: 0.860 ppm Count: 29 Average Difference: 0.134 +/- 0.865 ppm DATA CS_STAT_INFO C RMS: 3.093 ppm Count: 28 Average Difference: -1.296 +/- 2.860 ppm DATA CS_STAT_INFO CA RMS: 3.319 ppm Count: 28 Average Difference: -1.297 +/- 3.111 ppm DATA CS_STAT_INFO CB RMS: 2.610 ppm Count: 24 Average Difference: 0.186 +/- 2.660 ppm DATA CS_STAT_INFO HN RMS: 0.890 ppm Count: 26 Average Difference: 0.014 +/- 0.907 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 121.195 1.387 RESID 66 (F): HA 5.417 5.417 4.474 0.943 RESID 66 (F): C 174.032 174.032 173.630 0.402 RESID 66 (F): CA 55.716 55.716 58.085 -2.369 RESID 66 (F): H 8.956 8.956 8.024 0.932 RESID 67 (V): N 125.787 125.787 119.026 6.761 RESID 67 (V): HA 5.001 5.001 4.339 0.662 RESID 67 (V): C 172.630 172.630 174.436 -1.806 RESID 67 (V): CA 59.022 59.022 61.354 -2.332 RESID 67 (V): CB 35.886 35.886 33.273 2.614 RESID 67 (V): H 8.954 8.954 8.192 0.762 RESID 68 (R): HA 5.650 5.650 4.365 1.285 RESID 68 (R): C 176.368 176.368 176.044 0.324 RESID 68 (R): CA 54.366 54.366 56.904 -2.538 RESID 68 (R): CB 32.875 32.875 30.889 1.986 RESID 69 (F): N 124.425 124.425 117.174 7.251 RESID 69 (F): HA 5.573 5.573 4.867 0.706 RESID 69 (F): C 170.242 170.242 175.245 -5.003 RESID 69 (F): CA 55.423 55.423 56.419 -0.996 RESID 69 (F): CB 42.260 42.260 38.181 4.079 RESID 69 (F): H 9.058 9.058 7.836 1.222 RESID 70 (E): N 116.577 116.577 118.708 -2.131 RESID 70 (E): HA 5.921 5.921 3.923 1.998 RESID 70 (E): C 174.811 174.811 176.426 -1.615 RESID 70 (E): CA 52.932 52.932 57.439 -4.507 RESID 70 (E): CB 36.143 36.143 30.665 5.478 RESID 70 (E): H 8.572 8.572 7.806 0.766 RESID 71 (V): N 121.977 121.977 118.036 3.941 RESID 71 (V): HA 5.000 5.000 4.361 0.639 RESID 71 (V): C 170.605 170.605 174.981 -4.376 RESID 71 (V): CA 57.919 57.919 63.980 -6.061 RESID 71 (V): CB 37.049 37.049 32.715 4.334 RESID 71 (V): H 8.882 8.882 8.437 0.445 RESID 72 (P): HA 4.914 4.914 4.675 0.239 RESID 72 (P): C 179.275 179.275 175.763 3.512 RESID 72 (P): CA 64.579 64.579 61.991 2.588 RESID 72 (P): CB 31.924 31.924 30.560 1.364 RESID 73 (S): N 120.533 120.533 115.382 5.151 RESID 73 (S): HA 3.699 3.699 4.798 -1.099 RESID 73 (S): C 177.355 177.355 171.929 5.426 RESID 73 (S): CA 62.666 62.666 56.531 6.135 RESID 73 (S): CB 62.640 62.640 65.816 -3.176 RESID 73 (S): H 8.932 8.932 7.632 1.300 RESID 74 (G): N 108.957 108.957 104.941 4.016 RESID 74 (G): C 174.603 174.603 172.590 2.013 RESID 74 (G): CA 46.308 46.308 44.630 1.678 RESID 74 (G): H 9.046 9.046 7.828 1.218 RESID 75 (D): N 118.276 118.276 123.199 -4.923 RESID 75 (D): HA 5.018 5.018 4.751 0.267 RESID 75 (D): C 175.486 175.486 174.988 0.498 RESID 75 (D): CA 54.741 54.741 52.996 1.745 RESID 75 (D): CB 42.900 42.900 44.051 -1.151 RESID 75 (D): H 7.873 7.873 8.524 -0.651 RESID 76 (L): N 120.899 120.899 125.612 -4.713 RESID 76 (L): HA 3.629 3.629 4.727 -1.098 RESID 76 (L): C 176.991 176.991 176.381 0.610 RESID 76 (L): CA 58.979 58.979 54.409 4.570 RESID 76 (L): CB 41.622 41.622 43.449 -1.827 RESID 76 (L): H 7.126 7.126 8.571 -1.445 RESID 77 (A): N 119.926 119.926 124.502 -4.576 RESID 77 (A): HA 3.733 3.733 4.592 -0.859 RESID 77 (A): C 180.158 180.158 176.713 3.445 RESID 77 (A): CA 55.834 55.834 51.384 4.450 RESID 77 (A): CB 17.304 17.304 21.588 -4.284 RESID 77 (A): H 8.680 8.680 9.109 -0.429 RESID 78 (A): N 121.891 121.891 128.267 -6.376 RESID 78 (A): HA 3.942 3.942 4.001 -0.059 RESID 78 (A): C 180.002 180.002 177.444 2.558 RESID 78 (A): CA 54.741 54.741 53.519 1.222 RESID 78 (A): CB 18.397 18.397 17.873 0.524 RESID 78 (A): H 8.056 8.056 9.047 -0.991 RESID 79 (L): N 123.051 123.051 116.659 6.392 RESID 79 (L): HA 2.881 2.881 3.969 -1.088 RESID 79 (L): C 178.704 178.704 175.162 3.542 RESID 79 (L): CA 58.812 58.812 54.598 4.214 RESID 79 (L): H 7.775 7.775 8.750 -0.975 RESID 80 (L): N 120.108 120.108 119.526 0.582 RESID 80 (L): HA 3.577 3.577 4.455 -0.878 RESID 80 (L): C 179.224 179.224 173.991 5.233 RESID 80 (L): CA 57.581 57.581 54.151 3.430 RESID 80 (L): CB 41.145 41.145 44.952 -3.807 RESID 80 (L): H 8.546 8.546 7.939 0.607 RESID 81 (S): N 113.635 113.635 115.976 -2.341 RESID 81 (S): HA 4.041 4.041 4.927 -0.886 RESID 81 (S): C 176.939 176.939 172.940 3.999 RESID 81 (S): CA 62.029 62.029 56.736 5.293 RESID 81 (S): CB 62.708 62.708 64.536 -1.828 RESID 81 (S): H 8.117 8.117 9.200 -1.083 RESID 82 (S): N 117.004 117.004 122.487 -5.483 RESID 82 (S): HA 4.155 4.155 5.081 -0.926 RESID 82 (S): C 177.355 177.355 174.013 3.342 RESID 82 (S): CA 62.600 62.600 57.096 5.505 RESID 82 (S): CB 63.330 63.330 62.778 0.552 RESID 82 (S): H 7.704 7.704 8.007 -0.303 RESID 83 (V): N 123.259 123.259 121.968 1.291 RESID 83 (V): HA 3.386 3.386 4.764 -1.378 RESID 83 (V): C 178.601 178.601 173.309 5.292 RESID 83 (V): CA 66.492 66.492 60.935 5.557 RESID 83 (V): CB 31.240 31.240 34.534 -3.294 RESID 83 (V): H 8.666 8.666 8.605 0.061 RESID 84 (R): N 119.832 119.832 117.223 2.609 RESID 84 (R): HA 4.185 4.185 5.182 -0.997 RESID 84 (R): C 176.887 176.887 174.989 1.898 RESID 84 (R): CA 58.977 58.977 55.157 3.821 RESID 84 (R): CB 29.912 29.912 34.326 -4.414 RESID 84 (R): H 8.075 8.075 8.381 -0.306 RESID 85 (R): N 115.505 115.505 120.025 -4.520 RESID 85 (R): HA 4.237 4.237 4.772 -0.535 RESID 85 (R): C 177.666 177.666 174.646 3.020 RESID 85 (R): CA 57.954 57.954 55.937 2.017 RESID 85 (R): CB 30.830 30.830 33.110 -2.280 RESID 85 (R): H 7.190 7.190 8.809 -1.619 RESID 86 (V): N 111.155 111.155 121.666 -10.511 RESID 86 (V): HA 4.452 4.452 5.457 -1.005 RESID 86 (V): C 174.188 174.188 175.112 -0.924 RESID 86 (V): CA 60.617 60.617 60.765 -0.148 RESID 86 (V): CB 32.880 32.880 35.067 -2.187 RESID 86 (V): H 7.278 7.278 8.681 -1.403 RESID 87 (S): N 115.486 115.486 115.514 -0.028 RESID 87 (S): HA 4.827 4.827 4.924 -0.097 RESID 87 (S): C 172.474 172.474 172.035 0.439 RESID 87 (S): CA 57.870 57.870 58.220 -0.350 RESID 87 (S): CB 65.262 65.262 66.373 -1.111 RESID 87 (S): H 7.636 7.636 8.432 -0.796 RESID 88 (D): N 120.900 120.900 123.317 -2.417 RESID 88 (D): HA 4.966 4.966 4.568 0.398 RESID 88 (D): C 175.399 175.399 173.997 1.402 RESID 88 (D): CA 53.800 53.800 52.584 1.216 RESID 88 (D): CB 43.700 43.700 42.888 0.812 RESID 88 (D): H 8.840 8.840 8.588 0.252 RESID 89 (D): N 118.474 118.474 120.298 -1.824 RESID 89 (D): HA 4.480 4.480 5.186 -0.706 RESID 89 (D): C 174.343 174.343 176.942 -2.599 RESID 89 (D): CA 54.339 54.339 52.672 1.667 RESID 89 (D): CB 40.674 40.674 43.581 -2.907 RESID 89 (D): H 8.495 8.495 8.780 -0.285 RESID 90 (V): N 119.779 119.779 120.731 -0.952 RESID 90 (V): HA 4.725 4.725 4.083 0.642 RESID 90 (V): C 176.680 176.680 176.297 0.383 RESID 90 (V): CA 62.693 62.693 64.464 -1.771 RESID 90 (V): CB 32.300 32.300 32.284 0.016 RESID 90 (V): H 7.997 7.997 8.858 -0.861 RESID 91 (R): N 126.330 126.330 118.206 8.124 RESID 91 (R): HA 4.761 4.761 4.390 0.371 RESID 91 (R): C 174.084 174.084 175.709 -1.625 RESID 91 (R): CA 55.085 55.085 56.266 -1.181 RESID 91 (R): H 9.183 9.183 8.149 1.034 RESID 92 (S): N 115.701 115.701 114.012 1.689 RESID 92 (S): HA 4.995 4.995 4.670 0.325 RESID 92 (S): C 173.616 173.616 173.338 0.278 RESID 92 (S): CA 59.519 59.519 56.927 2.592 RESID 92 (S): CB 64.634 64.634 64.451 0.183 RESID 92 (S): H 8.740 8.740 7.672 1.068 RESID 93 (A): N 130.939 130.939 121.477 9.462 RESID 93 (A): HA 4.319 4.319 4.176 0.143 RESID 93 (A): C 181.664 181.664 175.485 6.179 RESID 93 (A): CA 53.234 53.234 51.999 1.235 RESID 93 (A): CB 21.573 21.573 18.453 3.120 RESID 93 (A): H 7.820 7.820 8.386 -0.566 N HA C CA CB H RESID 67 (V): 6.761 0.662 -1.806 -2.332 2.614 0.762 RESID 68 (R): ----- 1.285 0.324 -2.538 1.986 ----- RESID 69 (F): 7.251 0.706 -5.003 -0.996 4.079 1.222 RESID 70 (E): -2.131 1.998 -1.615 -4.507 5.478 0.766 RESID 71 (V): 3.941 0.639 -4.376 -6.061 4.334 0.445 RESID 72 (P): ----- 0.239 3.512 2.588 1.364 ----- RESID 73 (S): 5.151 -1.099 5.426 6.135 -3.176 1.300 RESID 74 (G): 4.016 ----- 2.013 1.678 ----- 1.218 RESID 75 (D): -4.923 0.267 0.498 1.745 -1.151 -0.651 RESID 76 (L): -4.713 -1.098 0.610 4.570 -1.827 -1.445 RESID 77 (A): -4.576 -0.859 3.445 4.450 -4.284 -0.429 RESID 78 (A): -6.376 -0.059 2.558 1.222 0.524 -0.991 RESID 79 (L): 6.392 -1.088 3.542 4.214 ----- -0.975 RESID 80 (L): 0.582 -0.878 5.233 3.430 -3.807 0.607 RESID 81 (S): -2.341 -0.886 3.999 5.293 -1.828 -1.083 RESID 82 (S): -5.483 -0.926 3.342 5.505 0.552 -0.303 RESID 83 (V): 1.291 -1.378 5.292 5.557 -3.294 0.061 RESID 84 (R): 2.609 -0.997 1.898 3.821 -4.414 -0.306 RESID 85 (R): -4.520 -0.535 3.020 2.017 -2.280 -1.619 RESID 86 (V): -10.511 -1.005 -0.924 -0.148 -2.187 -1.403 RESID 87 (S): -0.028 -0.097 0.439 -0.350 -1.111 -0.796 RESID 88 (D): -2.417 0.398 1.402 1.216 0.812 0.252 RESID 89 (D): -1.824 -0.706 -2.599 1.667 -2.907 -0.285 RESID 90 (V): -0.952 0.642 0.383 -1.771 0.016 -0.861 RESID 91 (R): 8.124 0.371 -1.625 -1.181 ----- 1.034 RESID 92 (S): 1.689 0.325 0.278 2.592 0.183 1.068 RESID 93 (A): 9.462 0.143 6.179 1.235 3.120 -0.566 DATA CS_STAT_INFO N RMS: 5.021 ppm Count: 26 Average Difference: -0.302 +/- 5.112 ppm DATA CS_STAT_INFO HA RMS: 0.846 ppm Count: 29 Average Difference: 0.136 +/- 0.850 ppm DATA CS_STAT_INFO C RMS: 3.127 ppm Count: 28 Average Difference: -1.280 +/- 2.905 ppm DATA CS_STAT_INFO CA RMS: 3.394 ppm Count: 28 Average Difference: -1.310 +/- 3.188 ppm DATA CS_STAT_INFO CB RMS: 2.814 ppm Count: 24 Average Difference: 0.300 +/- 2.858 ppm DATA CS_STAT_INFO HN RMS: 0.918 ppm Count: 26 Average Difference: 0.079 +/- 0.932 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 123.311 -0.729 RESID 66 (F): HA 5.417 5.417 4.435 0.982 RESID 66 (F): C 174.032 174.032 174.606 -0.574 RESID 66 (F): CA 55.716 55.716 58.146 -2.430 RESID 66 (F): H 8.956 8.956 8.328 0.628 RESID 67 (V): N 125.787 125.787 122.331 3.456 RESID 67 (V): HA 5.001 5.001 4.684 0.317 RESID 67 (V): C 172.630 172.630 175.409 -2.779 RESID 67 (V): CA 59.022 59.022 60.442 -1.420 RESID 67 (V): CB 35.886 35.886 33.380 2.506 RESID 67 (V): H 8.954 8.954 8.216 0.738 RESID 68 (R): HA 5.650 5.650 4.304 1.346 RESID 68 (R): C 176.368 176.368 175.520 0.848 RESID 68 (R): CA 54.366 54.366 57.569 -3.203 RESID 68 (R): CB 32.875 32.875 30.628 2.247 RESID 69 (F): N 124.425 124.425 117.805 6.620 RESID 69 (F): HA 5.573 5.573 4.837 0.736 RESID 69 (F): C 170.242 170.242 175.022 -4.780 RESID 69 (F): CA 55.423 55.423 57.562 -2.139 RESID 69 (F): CB 42.260 42.260 37.645 4.615 RESID 69 (F): H 9.058 9.058 7.922 1.136 RESID 70 (E): N 116.577 116.577 118.806 -2.229 RESID 70 (E): HA 5.921 5.921 4.391 1.530 RESID 70 (E): C 174.811 174.811 175.054 -0.243 RESID 70 (E): CA 52.932 52.932 56.681 -3.749 RESID 70 (E): CB 36.143 36.143 32.833 3.310 RESID 70 (E): H 8.572 8.572 7.346 1.226 RESID 71 (V): N 121.977 121.977 120.294 1.683 RESID 71 (V): HA 5.000 5.000 4.243 0.757 RESID 71 (V): C 170.605 170.605 175.109 -4.504 RESID 71 (V): CA 57.919 57.919 62.783 -4.864 RESID 71 (V): CB 37.049 37.049 32.434 4.615 RESID 71 (V): H 8.882 8.882 8.391 0.491 RESID 72 (P): HA 4.914 4.914 4.283 0.631 RESID 72 (P): C 179.275 179.275 176.660 2.615 RESID 72 (P): CA 64.579 64.579 64.708 -0.129 RESID 72 (P): CB 31.924 31.924 31.294 0.630 RESID 73 (S): N 120.533 120.533 117.941 2.592 RESID 73 (S): HA 3.699 3.699 4.799 -1.100 RESID 73 (S): C 177.355 177.355 172.751 4.604 RESID 73 (S): CA 62.666 62.666 55.422 7.244 RESID 73 (S): CB 62.640 62.640 66.576 -3.937 RESID 73 (S): H 8.932 8.932 7.829 1.103 RESID 74 (G): N 108.957 108.957 104.613 4.344 RESID 74 (G): C 174.603 174.603 172.351 2.252 RESID 74 (G): CA 46.308 46.308 43.400 2.908 RESID 74 (G): H 9.046 9.046 7.942 1.104 RESID 75 (D): N 118.276 118.276 120.874 -2.598 RESID 75 (D): HA 5.018 5.018 4.672 0.346 RESID 75 (D): C 175.486 175.486 174.027 1.459 RESID 75 (D): CA 54.741 54.741 52.190 2.551 RESID 75 (D): CB 42.900 42.900 43.864 -0.964 RESID 75 (D): H 7.873 7.873 8.901 -1.028 RESID 76 (L): N 120.899 120.899 118.054 2.845 RESID 76 (L): HA 3.629 3.629 4.703 -1.074 RESID 76 (L): C 176.991 176.991 175.302 1.689 RESID 76 (L): CA 58.979 58.979 54.134 4.845 RESID 76 (L): CB 41.622 41.622 46.280 -4.658 RESID 76 (L): H 7.126 7.126 8.179 -1.053 RESID 77 (A): N 119.926 119.926 122.687 -2.761 RESID 77 (A): HA 3.733 3.733 4.485 -0.752 RESID 77 (A): C 180.158 180.158 175.779 4.379 RESID 77 (A): CA 55.834 55.834 52.488 3.346 RESID 77 (A): CB 17.304 17.304 20.820 -3.515 RESID 77 (A): H 8.680 8.680 8.492 0.188 RESID 78 (A): N 121.891 121.891 127.612 -5.721 RESID 78 (A): HA 3.942 3.942 4.070 -0.128 RESID 78 (A): C 180.002 180.002 176.855 3.147 RESID 78 (A): CA 54.741 54.741 54.062 0.679 RESID 78 (A): CB 18.397 18.397 18.430 -0.033 RESID 78 (A): H 8.056 8.056 8.799 -0.743 RESID 79 (L): N 123.051 123.051 115.309 7.742 RESID 79 (L): HA 2.881 2.881 4.009 -1.128 RESID 79 (L): C 178.704 178.704 175.291 3.413 RESID 79 (L): CA 58.812 58.812 54.539 4.273 RESID 79 (L): H 7.775 7.775 8.205 -0.430 RESID 80 (L): N 120.108 120.108 119.825 0.283 RESID 80 (L): HA 3.577 3.577 4.511 -0.934 RESID 80 (L): C 179.224 179.224 173.972 5.252 RESID 80 (L): CA 57.581 57.581 53.881 3.700 RESID 80 (L): CB 41.145 41.145 44.677 -3.532 RESID 80 (L): H 8.546 8.546 7.771 0.775 RESID 81 (S): N 113.635 113.635 114.270 -0.635 RESID 81 (S): HA 4.041 4.041 5.126 -1.085 RESID 81 (S): C 176.939 176.939 172.584 4.355 RESID 81 (S): CA 62.029 62.029 56.587 5.442 RESID 81 (S): CB 62.708 62.708 66.088 -3.380 RESID 81 (S): H 8.117 8.117 8.887 -0.770 RESID 82 (S): N 117.004 117.004 120.790 -3.786 RESID 82 (S): HA 4.155 4.155 5.310 -1.155 RESID 82 (S): C 177.355 177.355 173.913 3.442 RESID 82 (S): CA 62.600 62.600 56.335 6.265 RESID 82 (S): CB 63.330 63.330 64.014 -0.684 RESID 82 (S): H 7.704 7.704 8.732 -1.028 RESID 83 (V): N 123.259 123.259 119.832 3.427 RESID 83 (V): HA 3.386 3.386 4.654 -1.268 RESID 83 (V): C 178.601 178.601 173.714 4.887 RESID 83 (V): CA 66.492 66.492 61.106 5.386 RESID 83 (V): CB 31.240 31.240 34.482 -3.242 RESID 83 (V): H 8.666 8.666 8.478 0.188 RESID 84 (R): N 119.832 119.832 118.558 1.274 RESID 84 (R): HA 4.185 4.185 5.429 -1.244 RESID 84 (R): C 176.887 176.887 174.893 1.994 RESID 84 (R): CA 58.977 58.977 54.986 3.991 RESID 84 (R): CB 29.912 29.912 33.478 -3.566 RESID 84 (R): H 8.075 8.075 8.365 -0.290 RESID 85 (R): N 115.505 115.505 121.171 -5.666 RESID 85 (R): HA 4.237 4.237 5.609 -1.372 RESID 85 (R): C 177.666 177.666 175.646 2.020 RESID 85 (R): CA 57.954 57.954 55.321 2.633 RESID 85 (R): CB 30.830 30.830 32.720 -1.890 RESID 85 (R): H 7.190 7.190 8.700 -1.510 RESID 86 (V): N 111.155 111.155 121.119 -9.964 RESID 86 (V): HA 4.452 4.452 4.784 -0.332 RESID 86 (V): C 174.188 174.188 174.470 -0.282 RESID 86 (V): CA 60.617 60.617 61.550 -0.933 RESID 86 (V): CB 32.880 32.880 34.459 -1.579 RESID 86 (V): H 7.278 7.278 8.964 -1.686 RESID 87 (S): N 115.486 115.486 115.967 -0.481 RESID 87 (S): HA 4.827 4.827 4.772 0.055 RESID 87 (S): C 172.474 172.474 172.022 0.452 RESID 87 (S): CA 57.870 57.870 57.902 -0.032 RESID 87 (S): CB 65.262 65.262 66.805 -1.543 RESID 87 (S): H 7.636 7.636 8.645 -1.009 RESID 88 (D): N 120.900 120.900 126.807 -5.907 RESID 88 (D): HA 4.966 4.966 4.276 0.690 RESID 88 (D): C 175.399 175.399 173.792 1.607 RESID 88 (D): CA 53.800 53.800 53.452 0.348 RESID 88 (D): CB 43.700 43.700 42.477 1.223 RESID 88 (D): H 8.840 8.840 8.025 0.815 RESID 89 (D): N 118.474 118.474 121.805 -3.331 RESID 89 (D): HA 4.480 4.480 4.901 -0.421 RESID 89 (D): C 174.343 174.343 175.733 -1.390 RESID 89 (D): CA 54.339 54.339 52.104 2.235 RESID 89 (D): CB 40.674 40.674 40.753 -0.079 RESID 89 (D): H 8.495 8.495 8.086 0.409 RESID 90 (V): N 119.779 119.779 119.156 0.623 RESID 90 (V): HA 4.725 4.725 3.852 0.873 RESID 90 (V): C 176.680 176.680 176.252 0.428 RESID 90 (V): CA 62.693 62.693 62.414 0.279 RESID 90 (V): CB 32.300 32.300 32.463 -0.163 RESID 90 (V): H 7.997 7.997 8.081 -0.084 RESID 91 (R): N 126.330 126.330 121.447 4.883 RESID 91 (R): HA 4.761 4.761 4.153 0.608 RESID 91 (R): C 174.084 174.084 175.656 -1.572 RESID 91 (R): CA 55.085 55.085 55.710 -0.625 RESID 91 (R): H 9.183 9.183 8.612 0.571 RESID 92 (S): N 115.701 115.701 112.217 3.484 RESID 92 (S): HA 4.995 4.995 3.941 1.054 RESID 92 (S): C 173.616 173.616 173.829 -0.213 RESID 92 (S): CA 59.519 59.519 60.218 -0.699 RESID 92 (S): CB 64.634 64.634 62.080 2.554 RESID 92 (S): H 8.740 8.740 8.167 0.573 RESID 93 (A): N 130.939 130.939 124.746 6.193 RESID 93 (A): HA 4.319 4.319 4.793 -0.474 RESID 93 (A): C 181.664 181.664 176.214 5.450 RESID 93 (A): CA 53.234 53.234 48.773 4.461 RESID 93 (A): CB 21.573 21.573 18.761 2.812 RESID 93 (A): H 7.820 7.820 7.995 -0.175 N HA C CA CB H RESID 67 (V): 3.456 0.317 -2.779 -1.420 2.506 0.738 RESID 68 (R): ----- 1.346 0.848 -3.203 2.247 ----- RESID 69 (F): 6.620 0.736 -4.780 -2.139 4.615 1.136 RESID 70 (E): -2.229 1.530 -0.243 -3.749 3.310 1.226 RESID 71 (V): 1.683 0.757 -4.504 -4.864 4.615 0.491 RESID 72 (P): ----- 0.631 2.615 -0.129 0.630 ----- RESID 73 (S): 2.592 -1.100 4.604 7.244 -3.937 1.103 RESID 74 (G): 4.344 ----- 2.252 2.908 ----- 1.104 RESID 75 (D): -2.598 0.346 1.459 2.551 -0.964 -1.028 RESID 76 (L): 2.845 -1.074 1.689 4.845 -4.658 -1.053 RESID 77 (A): -2.761 -0.752 4.379 3.346 -3.515 0.188 RESID 78 (A): -5.721 -0.128 3.147 0.679 -0.033 -0.743 RESID 79 (L): 7.742 -1.128 3.413 4.273 ----- -0.430 RESID 80 (L): 0.283 -0.934 5.252 3.700 -3.532 0.775 RESID 81 (S): -0.635 -1.085 4.355 5.442 -3.380 -0.770 RESID 82 (S): -3.786 -1.155 3.442 6.265 -0.684 -1.028 RESID 83 (V): 3.427 -1.268 4.887 5.386 -3.242 0.188 RESID 84 (R): 1.274 -1.244 1.994 3.991 -3.566 -0.290 RESID 85 (R): -5.666 -1.372 2.020 2.633 -1.890 -1.510 RESID 86 (V): -9.964 -0.332 -0.282 -0.933 -1.579 -1.686 RESID 87 (S): -0.481 0.055 0.452 -0.032 -1.543 -1.009 RESID 88 (D): -5.907 0.690 1.607 0.348 1.223 0.815 RESID 89 (D): -3.331 -0.421 -1.390 2.235 -0.079 0.409 RESID 90 (V): 0.623 0.873 0.428 0.279 -0.163 -0.084 RESID 91 (R): 4.883 0.608 -1.572 -0.625 ----- 0.571 RESID 92 (S): 3.484 1.054 -0.213 -0.699 2.554 0.573 RESID 93 (A): 6.193 -0.474 5.450 4.461 2.812 -0.175 DATA CS_STAT_INFO N RMS: 4.321 ppm Count: 26 Average Difference: -0.217 +/- 4.401 ppm DATA CS_STAT_INFO HA RMS: 0.894 ppm Count: 29 Average Difference: 0.120 +/- 0.902 ppm DATA CS_STAT_INFO C RMS: 3.037 ppm Count: 28 Average Difference: -1.356 +/- 2.768 ppm DATA CS_STAT_INFO CA RMS: 3.498 ppm Count: 28 Average Difference: -1.442 +/- 3.246 ppm DATA CS_STAT_INFO CB RMS: 2.797 ppm Count: 24 Average Difference: 0.344 +/- 2.836 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 26 Average Difference: -0.005 +/- 0.880 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 123.495 -0.913 RESID 66 (F): HA 5.417 5.417 4.241 1.176 RESID 66 (F): C 174.032 174.032 175.350 -1.318 RESID 66 (F): CA 55.716 55.716 58.169 -2.453 RESID 66 (F): H 8.956 8.956 8.384 0.572 RESID 67 (V): N 125.787 125.787 122.788 2.999 RESID 67 (V): HA 5.001 5.001 4.267 0.734 RESID 67 (V): C 172.630 172.630 175.662 -3.032 RESID 67 (V): CA 59.022 59.022 60.691 -1.669 RESID 67 (V): CB 35.886 35.886 33.087 2.799 RESID 67 (V): H 8.954 8.954 8.192 0.762 RESID 68 (R): HA 5.650 5.650 4.200 1.450 RESID 68 (R): C 176.368 176.368 175.814 0.554 RESID 68 (R): CA 54.366 54.366 57.587 -3.221 RESID 68 (R): CB 32.875 32.875 30.755 2.120 RESID 69 (F): N 124.425 124.425 117.370 7.055 RESID 69 (F): HA 5.573 5.573 4.742 0.831 RESID 69 (F): C 170.242 170.242 176.043 -5.801 RESID 69 (F): CA 55.423 55.423 56.535 -1.112 RESID 69 (F): CB 42.260 42.260 37.233 5.027 RESID 69 (F): H 9.058 9.058 8.043 1.015 RESID 70 (E): N 116.577 116.577 120.932 -4.355 RESID 70 (E): HA 5.921 5.921 4.041 1.880 RESID 70 (E): C 174.811 174.811 176.132 -1.321 RESID 70 (E): CA 52.932 52.932 58.256 -5.324 RESID 70 (E): CB 36.143 36.143 29.501 6.642 RESID 70 (E): H 8.572 8.572 7.578 0.994 RESID 71 (V): N 121.977 121.977 118.832 3.145 RESID 71 (V): HA 5.000 5.000 3.953 1.047 RESID 71 (V): C 170.605 170.605 175.782 -5.177 RESID 71 (V): CA 57.919 57.919 63.396 -5.477 RESID 71 (V): CB 37.049 37.049 31.902 5.147 RESID 71 (V): H 8.882 8.882 7.694 1.188 RESID 72 (P): HA 4.914 4.914 3.879 1.035 RESID 72 (P): C 179.275 179.275 177.732 1.543 RESID 72 (P): CA 64.579 64.579 64.336 0.243 RESID 72 (P): CB 31.924 31.924 31.236 0.688 RESID 73 (S): N 120.533 120.533 111.980 8.553 RESID 73 (S): HA 3.699 3.699 4.479 -0.780 RESID 73 (S): C 177.355 177.355 174.852 2.503 RESID 73 (S): CA 62.666 62.666 59.703 2.963 RESID 73 (S): CB 62.640 62.640 63.558 -0.918 RESID 73 (S): H 8.932 8.932 7.921 1.011 RESID 74 (G): N 108.957 108.957 104.786 4.171 RESID 74 (G): C 174.603 174.603 173.157 1.446 RESID 74 (G): CA 46.308 46.308 42.598 3.710 RESID 74 (G): H 9.046 9.046 8.070 0.976 RESID 75 (D): N 118.276 118.276 117.787 0.489 RESID 75 (D): HA 5.018 5.018 4.672 0.346 RESID 75 (D): C 175.486 175.486 173.679 1.807 RESID 75 (D): CA 54.741 54.741 52.230 2.510 RESID 75 (D): CB 42.900 42.900 44.033 -1.133 RESID 75 (D): H 7.873 7.873 8.633 -0.760 RESID 76 (L): N 120.899 120.899 119.886 1.013 RESID 76 (L): HA 3.629 3.629 4.931 -1.302 RESID 76 (L): C 176.991 176.991 175.669 1.322 RESID 76 (L): CA 58.979 58.979 53.727 5.252 RESID 76 (L): CB 41.622 41.622 45.026 -3.404 RESID 76 (L): H 7.126 7.126 8.373 -1.247 RESID 77 (A): N 119.926 119.926 127.537 -7.611 RESID 77 (A): HA 3.733 3.733 4.527 -0.794 RESID 77 (A): C 180.158 180.158 176.818 3.340 RESID 77 (A): CA 55.834 55.834 51.342 4.492 RESID 77 (A): CB 17.304 17.304 20.008 -2.704 RESID 77 (A): H 8.680 8.680 8.860 -0.180 RESID 78 (A): N 121.891 121.891 129.108 -7.217 RESID 78 (A): HA 3.942 3.942 4.074 -0.132 RESID 78 (A): C 180.002 180.002 177.448 2.554 RESID 78 (A): CA 54.741 54.741 52.869 1.872 RESID 78 (A): CB 18.397 18.397 18.654 -0.258 RESID 78 (A): H 8.056 8.056 8.805 -0.749 RESID 79 (L): N 123.051 123.051 116.124 6.927 RESID 79 (L): HA 2.881 2.881 4.013 -1.132 RESID 79 (L): C 178.704 178.704 175.105 3.599 RESID 79 (L): CA 58.812 58.812 54.585 4.227 RESID 79 (L): H 7.775 7.775 8.394 -0.619 RESID 80 (L): N 120.108 120.108 118.245 1.863 RESID 80 (L): HA 3.577 3.577 4.508 -0.931 RESID 80 (L): C 179.224 179.224 173.877 5.347 RESID 80 (L): CA 57.581 57.581 53.661 3.920 RESID 80 (L): CB 41.145 41.145 44.808 -3.663 RESID 80 (L): H 8.546 8.546 7.210 1.336 RESID 81 (S): N 113.635 113.635 113.956 -0.321 RESID 81 (S): HA 4.041 4.041 5.240 -1.199 RESID 81 (S): C 176.939 176.939 172.735 4.204 RESID 81 (S): CA 62.029 62.029 56.593 5.436 RESID 81 (S): CB 62.708 62.708 65.897 -3.189 RESID 81 (S): H 8.117 8.117 9.035 -0.918 RESID 82 (S): N 117.004 117.004 121.499 -4.495 RESID 82 (S): HA 4.155 4.155 4.969 -0.814 RESID 82 (S): C 177.355 177.355 173.907 3.448 RESID 82 (S): CA 62.600 62.600 56.975 5.625 RESID 82 (S): CB 63.330 63.330 63.243 0.087 RESID 82 (S): H 7.704 7.704 8.074 -0.370 RESID 83 (V): N 123.259 123.259 121.686 1.573 RESID 83 (V): HA 3.386 3.386 4.600 -1.214 RESID 83 (V): C 178.601 178.601 173.241 5.360 RESID 83 (V): CA 66.492 66.492 61.267 5.226 RESID 83 (V): CB 31.240 31.240 34.087 -2.848 RESID 83 (V): H 8.666 8.666 8.589 0.077 RESID 84 (R): N 119.832 119.832 117.235 2.597 RESID 84 (R): HA 4.185 4.185 5.129 -0.944 RESID 84 (R): C 176.887 176.887 175.058 1.829 RESID 84 (R): CA 58.977 58.977 54.788 4.189 RESID 84 (R): CB 29.912 29.912 33.645 -3.733 RESID 84 (R): H 8.075 8.075 8.171 -0.096 RESID 85 (R): N 115.505 115.505 119.731 -4.226 RESID 85 (R): HA 4.237 4.237 4.718 -0.481 RESID 85 (R): C 177.666 177.666 174.723 2.943 RESID 85 (R): CA 57.954 57.954 55.947 2.007 RESID 85 (R): CB 30.830 30.830 33.191 -2.361 RESID 85 (R): H 7.190 7.190 8.762 -1.572 RESID 86 (V): N 111.155 111.155 122.166 -11.011 RESID 86 (V): HA 4.452 4.452 5.397 -0.945 RESID 86 (V): C 174.188 174.188 175.138 -0.950 RESID 86 (V): CA 60.617 60.617 60.875 -0.258 RESID 86 (V): CB 32.880 32.880 34.621 -1.742 RESID 86 (V): H 7.278 7.278 8.462 -1.184 RESID 87 (S): N 115.486 115.486 116.760 -1.274 RESID 87 (S): HA 4.827 4.827 4.828 -0.001 RESID 87 (S): C 172.474 172.474 172.195 0.279 RESID 87 (S): CA 57.870 57.870 58.856 -0.986 RESID 87 (S): CB 65.262 65.262 65.250 0.012 RESID 87 (S): H 7.636 7.636 8.355 -0.719 RESID 88 (D): N 120.900 120.900 125.170 -4.270 RESID 88 (D): HA 4.966 4.966 4.298 0.668 RESID 88 (D): C 175.399 175.399 174.651 0.748 RESID 88 (D): CA 53.800 53.800 53.235 0.565 RESID 88 (D): CB 43.700 43.700 42.709 0.991 RESID 88 (D): H 8.840 8.840 7.970 0.870 RESID 89 (D): N 118.474 118.474 124.702 -6.228 RESID 89 (D): HA 4.480 4.480 4.961 -0.481 RESID 89 (D): C 174.343 174.343 177.305 -2.962 RESID 89 (D): CA 54.339 54.339 52.100 2.239 RESID 89 (D): CB 40.674 40.674 40.548 0.126 RESID 89 (D): H 8.495 8.495 8.563 -0.068 RESID 90 (V): N 119.779 119.779 120.998 -1.219 RESID 90 (V): HA 4.725 4.725 3.919 0.806 RESID 90 (V): C 176.680 176.680 176.117 0.563 RESID 90 (V): CA 62.693 62.693 64.109 -1.416 RESID 90 (V): CB 32.300 32.300 32.083 0.217 RESID 90 (V): H 7.997 7.997 8.388 -0.391 RESID 91 (R): N 126.330 126.330 120.789 5.541 RESID 91 (R): HA 4.761 4.761 4.448 0.313 RESID 91 (R): C 174.084 174.084 174.392 -0.308 RESID 91 (R): CA 55.085 55.085 55.810 -0.725 RESID 91 (R): H 9.183 9.183 8.363 0.820 RESID 92 (S): N 115.701 115.701 115.062 0.639 RESID 92 (S): HA 4.995 4.995 4.766 0.229 RESID 92 (S): C 173.616 173.616 174.551 -0.935 RESID 92 (S): CA 59.519 59.519 56.469 3.050 RESID 92 (S): CB 64.634 64.634 64.564 0.071 RESID 92 (S): H 8.740 8.740 7.530 1.210 RESID 93 (A): N 130.939 130.939 122.525 8.414 RESID 93 (A): HA 4.319 4.319 4.146 0.173 RESID 93 (A): C 181.664 181.664 176.385 5.279 RESID 93 (A): CA 53.234 53.234 55.148 -1.914 RESID 93 (A): CB 21.573 21.573 17.578 3.995 RESID 93 (A): H 7.820 7.820 8.210 -0.390 N HA C CA CB H RESID 67 (V): 2.999 0.734 -3.032 -1.669 2.799 0.762 RESID 68 (R): ----- 1.450 0.554 -3.221 2.120 ----- RESID 69 (F): 7.055 0.831 -5.801 -1.112 5.027 1.015 RESID 70 (E): -4.355 1.880 -1.321 -5.324 6.642 0.994 RESID 71 (V): 3.145 1.047 -5.177 -5.477 5.147 1.188 RESID 72 (P): ----- 1.035 1.543 0.243 0.688 ----- RESID 73 (S): 8.553 -0.780 2.503 2.963 -0.918 1.011 RESID 74 (G): 4.171 ----- 1.446 3.710 ----- 0.976 RESID 75 (D): 0.489 0.346 1.807 2.510 -1.133 -0.760 RESID 76 (L): 1.013 -1.302 1.322 5.252 -3.404 -1.247 RESID 77 (A): -7.611 -0.794 3.340 4.492 -2.704 -0.180 RESID 78 (A): -7.217 -0.132 2.554 1.872 -0.258 -0.749 RESID 79 (L): 6.927 -1.132 3.599 4.227 ----- -0.619 RESID 80 (L): 1.863 -0.931 5.347 3.920 -3.663 1.336 RESID 81 (S): -0.321 -1.199 4.204 5.436 -3.189 -0.918 RESID 82 (S): -4.495 -0.814 3.448 5.625 0.087 -0.370 RESID 83 (V): 1.573 -1.214 5.360 5.226 -2.848 0.077 RESID 84 (R): 2.597 -0.944 1.829 4.189 -3.733 -0.096 RESID 85 (R): -4.226 -0.481 2.943 2.007 -2.361 -1.572 RESID 86 (V): -11.011 -0.945 -0.950 -0.258 -1.742 -1.184 RESID 87 (S): -1.274 -0.001 0.279 -0.986 0.012 -0.719 RESID 88 (D): -4.270 0.668 0.748 0.565 0.991 0.870 RESID 89 (D): -6.228 -0.481 -2.962 2.239 0.126 -0.068 RESID 90 (V): -1.219 0.806 0.563 -1.416 0.217 -0.391 RESID 91 (R): 5.541 0.313 -0.308 -0.725 ----- 0.820 RESID 92 (S): 0.639 0.229 -0.935 3.050 0.071 1.210 RESID 93 (A): 8.414 0.173 5.279 -1.914 3.995 -0.390 DATA CS_STAT_INFO N RMS: 5.085 ppm Count: 26 Average Difference: -0.071 +/- 5.186 ppm DATA CS_STAT_INFO HA RMS: 0.898 ppm Count: 29 Average Difference: 0.055 +/- 0.912 ppm DATA CS_STAT_INFO C RMS: 3.037 ppm Count: 28 Average Difference: -0.959 +/- 2.934 ppm DATA CS_STAT_INFO CA RMS: 3.402 ppm Count: 28 Average Difference: -1.178 +/- 3.250 ppm DATA CS_STAT_INFO CB RMS: 2.894 ppm Count: 24 Average Difference: -0.082 +/- 2.955 ppm DATA CS_STAT_INFO HN RMS: 0.873 ppm Count: 26 Average Difference: -0.060 +/- 0.888 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 66 (F): N 122.582 122.582 121.063 1.519 RESID 66 (F): HA 5.417 5.417 4.477 0.940 RESID 66 (F): C 174.032 174.032 174.301 -0.269 RESID 66 (F): CA 55.716 55.716 57.458 -1.742 RESID 66 (F): H 8.956 8.956 7.954 1.002 RESID 67 (V): N 125.787 125.787 118.005 7.782 RESID 67 (V): HA 5.001 5.001 3.955 1.046 RESID 67 (V): C 172.630 172.630 175.652 -3.022 RESID 67 (V): CA 59.022 59.022 62.380 -3.358 RESID 67 (V): CB 35.886 35.886 31.564 4.322 RESID 67 (V): H 8.954 8.954 8.153 0.801 RESID 68 (R): HA 5.650 5.650 4.261 1.389 RESID 68 (R): C 176.368 176.368 175.997 0.371 RESID 68 (R): CA 54.366 54.366 57.639 -3.272 RESID 68 (R): CB 32.875 32.875 30.614 2.261 RESID 69 (F): N 124.425 124.425 115.448 8.977 RESID 69 (F): HA 5.573 5.573 4.721 0.852 RESID 69 (F): C 170.242 170.242 176.310 -6.068 RESID 69 (F): CA 55.423 55.423 56.977 -1.554 RESID 69 (F): CB 42.260 42.260 37.859 4.401 RESID 69 (F): H 9.058 9.058 8.061 0.997 RESID 70 (E): N 116.577 116.577 120.197 -3.620 RESID 70 (E): HA 5.921 5.921 4.210 1.711 RESID 70 (E): C 174.811 174.811 176.833 -2.022 RESID 70 (E): CA 52.932 52.932 56.598 -3.666 RESID 70 (E): CB 36.143 36.143 30.809 5.334 RESID 70 (E): H 8.572 8.572 7.403 1.169 RESID 71 (V): N 121.977 121.977 118.858 3.119 RESID 71 (V): HA 5.000 5.000 4.028 0.972 RESID 71 (V): C 170.605 170.605 176.810 -6.205 RESID 71 (V): CA 57.919 57.919 64.269 -6.350 RESID 71 (V): CB 37.049 37.049 31.906 5.143 RESID 71 (V): H 8.882 8.882 8.594 0.288 RESID 72 (P): HA 4.914 4.914 4.301 0.613 RESID 72 (P): C 179.275 179.275 176.299 2.976 RESID 72 (P): CA 64.579 64.579 63.984 0.595 RESID 72 (P): CB 31.924 31.924 28.892 3.032 RESID 73 (S): N 120.533 120.533 114.381 6.152 RESID 73 (S): HA 3.699 3.699 5.132 -1.433 RESID 73 (S): C 177.355 177.355 172.080 5.275 RESID 73 (S): CA 62.666 62.666 56.664 6.002 RESID 73 (S): CB 62.640 62.640 65.948 -3.308 RESID 73 (S): H 8.932 8.932 8.168 0.764 RESID 74 (G): N 108.957 108.957 104.011 4.946 RESID 74 (G): C 174.603 174.603 172.331 2.272 RESID 74 (G): CA 46.308 46.308 43.992 2.316 RESID 74 (G): H 9.046 9.046 8.102 0.944 RESID 75 (D): N 118.276 118.276 119.206 -0.930 RESID 75 (D): HA 5.018 5.018 4.571 0.447 RESID 75 (D): C 175.486 175.486 173.564 1.922 RESID 75 (D): CA 54.741 54.741 52.028 2.713 RESID 75 (D): CB 42.900 42.900 44.286 -1.386 RESID 75 (D): H 7.873 7.873 8.674 -0.801 RESID 76 (L): N 120.899 120.899 120.337 0.562 RESID 76 (L): HA 3.629 3.629 4.999 -1.370 RESID 76 (L): C 176.991 176.991 175.593 1.398 RESID 76 (L): CA 58.979 58.979 53.630 5.349 RESID 76 (L): CB 41.622 41.622 44.770 -3.148 RESID 76 (L): H 7.126 7.126 8.341 -1.215 RESID 77 (A): N 119.926 119.926 127.019 -7.093 RESID 77 (A): HA 3.733 3.733 4.558 -0.825 RESID 77 (A): C 180.158 180.158 176.959 3.199 RESID 77 (A): CA 55.834 55.834 51.209 4.625 RESID 77 (A): CB 17.304 17.304 21.280 -3.976 RESID 77 (A): H 8.680 8.680 8.804 -0.124 RESID 78 (A): N 121.891 121.891 128.600 -6.709 RESID 78 (A): HA 3.942 3.942 4.038 -0.096 RESID 78 (A): C 180.002 180.002 177.413 2.589 RESID 78 (A): CA 54.741 54.741 53.045 1.696 RESID 78 (A): CB 18.397 18.397 18.661 -0.264 RESID 78 (A): H 8.056 8.056 8.863 -0.807 RESID 79 (L): N 123.051 123.051 115.455 7.596 RESID 79 (L): HA 2.881 2.881 4.002 -1.121 RESID 79 (L): C 178.704 178.704 175.079 3.625 RESID 79 (L): CA 58.812 58.812 54.599 4.213 RESID 79 (L): H 7.775 7.775 8.266 -0.491 RESID 80 (L): N 120.108 120.108 119.079 1.029 RESID 80 (L): HA 3.577 3.577 4.502 -0.925 RESID 80 (L): C 179.224 179.224 173.847 5.377 RESID 80 (L): CA 57.581 57.581 54.245 3.336 RESID 80 (L): CB 41.145 41.145 44.407 -3.262 RESID 80 (L): H 8.546 8.546 7.566 0.980 RESID 81 (S): N 113.635 113.635 114.030 -0.395 RESID 81 (S): HA 4.041 4.041 5.347 -1.306 RESID 81 (S): C 176.939 176.939 172.861 4.078 RESID 81 (S): CA 62.029 62.029 56.486 5.543 RESID 81 (S): CB 62.708 62.708 65.768 -3.060 RESID 81 (S): H 8.117 8.117 9.004 -0.887 RESID 82 (S): N 117.004 117.004 121.508 -4.504 RESID 82 (S): HA 4.155 4.155 5.148 -0.993 RESID 82 (S): C 177.355 177.355 173.931 3.424 RESID 82 (S): CA 62.600 62.600 56.923 5.676 RESID 82 (S): CB 63.330 63.330 63.632 -0.302 RESID 82 (S): H 7.704 7.704 8.309 -0.605 RESID 83 (V): N 123.259 123.259 121.147 2.112 RESID 83 (V): HA 3.386 3.386 4.620 -1.234 RESID 83 (V): C 178.601 178.601 173.292 5.309 RESID 83 (V): CA 66.492 66.492 61.261 5.231 RESID 83 (V): CB 31.240 31.240 34.071 -2.831 RESID 83 (V): H 8.666 8.666 8.466 0.200 RESID 84 (R): N 119.832 119.832 117.215 2.617 RESID 84 (R): HA 4.185 4.185 5.324 -1.139 RESID 84 (R): C 176.887 176.887 175.007 1.880 RESID 84 (R): CA 58.977 58.977 55.286 3.691 RESID 84 (R): CB 29.912 29.912 34.362 -4.450 RESID 84 (R): H 8.075 8.075 8.301 -0.226 RESID 85 (R): N 115.505 115.505 120.480 -4.975 RESID 85 (R): HA 4.237 4.237 5.161 -0.924 RESID 85 (R): C 177.666 177.666 175.010 2.656 RESID 85 (R): CA 57.954 57.954 55.773 2.181 RESID 85 (R): CB 30.830 30.830 32.988 -2.158 RESID 85 (R): H 7.190 7.190 8.986 -1.796 RESID 86 (V): N 111.155 111.155 121.195 -10.040 RESID 86 (V): HA 4.452 4.452 5.342 -0.890 RESID 86 (V): C 174.188 174.188 174.644 -0.456 RESID 86 (V): CA 60.617 60.617 61.093 -0.476 RESID 86 (V): CB 32.880 32.880 34.675 -1.795 RESID 86 (V): H 7.278 7.278 8.894 -1.616 RESID 87 (S): N 115.486 115.486 116.878 -1.392 RESID 87 (S): HA 4.827 4.827 4.541 0.286 RESID 87 (S): C 172.474 172.474 171.974 0.500 RESID 87 (S): CA 57.870 57.870 58.216 -0.346 RESID 87 (S): CB 65.262 65.262 66.775 -1.513 RESID 87 (S): H 7.636 7.636 7.991 -0.355 RESID 88 (D): N 120.900 120.900 125.165 -4.265 RESID 88 (D): HA 4.966 4.966 4.261 0.705 RESID 88 (D): C 175.399 175.399 173.815 1.584 RESID 88 (D): CA 53.800 53.800 52.608 1.192 RESID 88 (D): CB 43.700 43.700 43.215 0.485 RESID 88 (D): H 8.840 8.840 8.152 0.688 RESID 89 (D): N 118.474 118.474 123.424 -4.950 RESID 89 (D): HA 4.480 4.480 4.630 -0.150 RESID 89 (D): C 174.343 174.343 176.141 -1.798 RESID 89 (D): CA 54.339 54.339 52.644 1.695 RESID 89 (D): CB 40.674 40.674 40.425 0.249 RESID 89 (D): H 8.495 8.495 8.546 -0.051 RESID 90 (V): N 119.779 119.779 119.524 0.255 RESID 90 (V): HA 4.725 4.725 3.906 0.819 RESID 90 (V): C 176.680 176.680 176.342 0.338 RESID 90 (V): CA 62.693 62.693 63.263 -0.570 RESID 90 (V): CB 32.300 32.300 32.187 0.113 RESID 90 (V): H 7.997 7.997 8.135 -0.138 RESID 91 (R): N 126.330 126.330 121.271 5.059 RESID 91 (R): HA 4.761 4.761 4.021 0.740 RESID 91 (R): C 174.084 174.084 175.223 -1.139 RESID 91 (R): CA 55.085 55.085 55.987 -0.902 RESID 91 (R): H 9.183 9.183 8.745 0.438 RESID 92 (S): N 115.701 115.701 112.061 3.640 RESID 92 (S): HA 4.995 4.995 4.118 0.877 RESID 92 (S): C 173.616 173.616 173.869 -0.253 RESID 92 (S): CA 59.519 59.519 59.039 0.480 RESID 92 (S): CB 64.634 64.634 63.427 1.207 RESID 92 (S): H 8.740 8.740 7.581 1.159 RESID 93 (A): N 130.939 130.939 123.195 7.744 RESID 93 (A): HA 4.319 4.319 4.442 -0.123 RESID 93 (A): C 181.664 181.664 175.983 5.681 RESID 93 (A): CA 53.234 53.234 50.385 2.849 RESID 93 (A): CB 21.573 21.573 18.301 3.272 RESID 93 (A): H 7.820 7.820 8.204 -0.384 N HA C CA CB H RESID 67 (V): 7.782 1.046 -3.022 -3.358 4.322 0.801 RESID 68 (R): ----- 1.389 0.371 -3.272 2.261 ----- RESID 69 (F): 8.977 0.852 -6.068 -1.554 4.401 0.997 RESID 70 (E): -3.620 1.711 -2.022 -3.666 5.334 1.169 RESID 71 (V): 3.119 0.972 -6.205 -6.350 5.143 0.288 RESID 72 (P): ----- 0.613 2.976 0.595 3.032 ----- RESID 73 (S): 6.152 -1.433 5.275 6.002 -3.308 0.764 RESID 74 (G): 4.946 ----- 2.272 2.316 ----- 0.944 RESID 75 (D): -0.930 0.447 1.922 2.713 -1.386 -0.801 RESID 76 (L): 0.562 -1.370 1.398 5.349 -3.148 -1.215 RESID 77 (A): -7.093 -0.825 3.199 4.625 -3.976 -0.124 RESID 78 (A): -6.709 -0.096 2.589 1.696 -0.264 -0.807 RESID 79 (L): 7.596 -1.121 3.625 4.213 ----- -0.491 RESID 80 (L): 1.029 -0.925 5.377 3.336 -3.262 0.980 RESID 81 (S): -0.395 -1.306 4.078 5.543 -3.060 -0.887 RESID 82 (S): -4.504 -0.993 3.424 5.676 -0.302 -0.605 RESID 83 (V): 2.112 -1.234 5.309 5.231 -2.831 0.200 RESID 84 (R): 2.617 -1.139 1.880 3.691 -4.450 -0.226 RESID 85 (R): -4.975 -0.924 2.656 2.181 -2.158 -1.796 RESID 86 (V): -10.040 -0.890 -0.456 -0.476 -1.795 -1.616 RESID 87 (S): -1.392 0.286 0.500 -0.346 -1.513 -0.355 RESID 88 (D): -4.265 0.705 1.584 1.192 0.485 0.688 RESID 89 (D): -4.950 -0.150 -1.798 1.695 0.249 -0.051 RESID 90 (V): 0.255 0.819 0.338 -0.570 0.113 -0.138 RESID 91 (R): 5.059 0.740 -1.139 -0.902 ----- 0.438 RESID 92 (S): 3.640 0.877 -0.253 0.480 1.207 1.159 RESID 93 (A): 7.744 -0.123 5.681 2.849 3.272 -0.384 DATA CS_STAT_INFO N RMS: 5.132 ppm Count: 26 Average Difference: -0.548 +/- 5.203 ppm DATA CS_STAT_INFO HA RMS: 0.953 ppm Count: 29 Average Difference: 0.081 +/- 0.966 ppm DATA CS_STAT_INFO C RMS: 3.286 ppm Count: 28 Average Difference: -1.186 +/- 3.120 ppm DATA CS_STAT_INFO CA RMS: 3.458 ppm Count: 28 Average Difference: -1.327 +/- 3.252 ppm DATA CS_STAT_INFO CB RMS: 3.003 ppm Count: 24 Average Difference: 0.068 +/- 3.067 ppm DATA CS_STAT_INFO HN RMS: 0.853 ppm Count: 26 Average Difference: 0.003 +/- 0.870 ppm