For BMRB entry 17928: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 120.623 4.881 RESID 24 (D): CA 52.959 52.959 53.849 -0.890 RESID 24 (D): H 8.265 8.265 8.306 -0.041 RESID 26 (L): N 118.379 118.379 121.971 -3.592 RESID 26 (L): CA 58.074 58.074 57.822 0.252 RESID 26 (L): H 8.246 8.246 7.943 0.303 RESID 27 (V): N 120.561 120.561 118.005 2.556 RESID 27 (V): CA 66.481 66.481 65.285 1.196 RESID 27 (V): H 7.460 7.460 7.543 -0.083 RESID 28 (V): N 122.487 122.487 119.913 2.574 RESID 28 (V): CA 67.192 67.192 65.638 1.554 RESID 28 (V): H 7.978 7.978 7.929 0.049 RESID 29 (A): N 121.460 121.460 121.647 -0.187 RESID 29 (A): CA 55.864 55.864 55.229 0.635 RESID 29 (A): H 8.329 8.329 8.057 0.272 RESID 30 (A): N 118.764 118.764 118.982 -0.218 RESID 30 (A): CA 55.585 55.585 54.738 0.847 RESID 30 (A): H 8.362 8.362 7.827 0.536 RESID 31 (S): N 114.848 114.848 114.154 0.694 RESID 31 (S): CA 63.128 63.128 61.497 1.631 RESID 31 (S): H 8.081 8.081 7.729 0.352 RESID 32 (I): N 122.166 122.166 120.376 1.790 RESID 32 (I): CA 65.406 65.406 64.618 0.788 RESID 32 (I): H 8.019 8.019 7.385 0.634 RESID 33 (I): N 119.855 119.855 117.592 2.263 RESID 33 (I): CA 65.516 65.516 64.031 1.486 RESID 33 (I): H 8.157 8.157 7.246 0.911 RESID 34 (G): N 124.669 124.669 109.215 15.454 RESID 34 (G): CA 47.884 47.884 47.042 0.842 RESID 34 (G): H 8.605 8.605 7.779 0.826 RESID 35 (I): N 122.487 122.487 121.396 1.091 RESID 35 (I): CA 65.381 65.381 62.034 3.347 RESID 35 (I): H 8.350 8.350 7.368 0.982 RESID 36 (L): N 120.690 120.690 120.291 0.399 RESID 36 (L): CA 58.734 58.734 58.374 0.360 RESID 36 (L): H 8.327 8.327 7.400 0.927 RESID 37 (H): N 118.892 118.892 116.292 2.600 RESID 37 (H): CA 60.995 60.995 58.059 2.936 RESID 37 (H): H 8.432 8.432 7.631 0.801 RESID 38 (F): N 120.754 120.754 120.922 -0.168 RESID 38 (F): CA 61.655 61.655 61.598 0.057 RESID 38 (F): H 8.415 8.415 7.476 0.939 RESID 39 (I): N 122.487 122.487 119.130 3.357 RESID 39 (I): CA 65.947 65.947 64.162 1.785 RESID 39 (I): H 8.747 8.747 7.682 1.065 RESID 40 (A): N 122.808 122.808 122.083 0.725 RESID 40 (A): CA 55.966 55.966 54.549 1.417 RESID 40 (A): H 8.346 8.346 7.504 0.842 RESID 41 (W): N 120.625 120.625 120.154 0.471 RESID 41 (W): CA 61.305 61.305 60.974 0.331 RESID 41 (W): H 8.719 8.719 8.340 0.379 RESID 42 (T): N 117.352 117.352 111.980 5.372 RESID 42 (T): CA 67.884 67.884 65.712 2.172 RESID 42 (T): H 8.170 8.170 7.438 0.732 RESID 43 (I): N 120.946 120.946 123.392 -2.446 RESID 43 (I): CA 65.151 65.151 64.818 0.333 RESID 43 (I): H 8.181 8.181 8.223 -0.042 RESID 44 (G): N 123.707 123.707 106.663 17.044 RESID 44 (G): CA 47.047 47.047 47.284 -0.237 RESID 44 (G): H 7.902 7.902 7.939 -0.037 RESID 45 (H): N 120.497 120.497 123.128 -2.631 RESID 45 (H): CA 59.277 59.277 58.157 1.120 RESID 45 (H): H 7.578 7.578 7.535 0.043 RESID 46 (L): N 120.176 120.176 119.144 1.032 RESID 46 (L): CA 57.298 57.298 58.280 -0.982 RESID 46 (L): H 7.998 7.998 8.461 -0.463 RESID 47 (N): N 116.774 116.774 116.478 0.296 RESID 47 (N): CA 54.811 54.811 55.846 -1.035 RESID 47 (N): H 8.039 8.039 7.991 0.048 RESID 48 (Q): N 118.571 118.571 121.224 -2.653 RESID 48 (Q): CA 56.841 56.841 58.047 -1.206 RESID 48 (Q): H 7.618 7.618 7.611 0.007 RESID 49 (I): N 119.919 119.919 118.498 1.421 RESID 49 (I): CA 62.271 62.271 62.921 -0.650 RESID 49 (I): H 7.565 7.565 7.207 0.358 RESID 50 (K): N 124.477 124.477 119.331 5.146 RESID 50 (K): CA 56.675 56.675 56.820 -0.145 RESID 50 (K): H 7.976 7.976 7.497 0.479 N HA C CA CB H RESID 26 (L): -3.592 ----- ----- 0.252 ----- 0.303 RESID 27 (V): 2.556 ----- ----- 1.196 ----- -0.083 RESID 28 (V): 2.574 ----- ----- 1.554 ----- 0.049 RESID 29 (A): -0.187 ----- ----- 0.635 ----- 0.272 RESID 30 (A): -0.218 ----- ----- 0.847 ----- 0.536 RESID 31 (S): 0.694 ----- ----- 1.631 ----- 0.352 RESID 32 (I): 1.790 ----- ----- 0.788 ----- 0.634 RESID 33 (I): 2.263 ----- ----- 1.486 ----- 0.911 RESID 34 (G): 15.454 ----- ----- 0.842 ----- 0.826 RESID 35 (I): 1.091 ----- ----- 3.347 ----- 0.982 RESID 36 (L): 0.399 ----- ----- 0.360 ----- 0.927 RESID 37 (H): 2.600 ----- ----- 2.936 ----- 0.801 RESID 38 (F): -0.168 ----- ----- 0.057 ----- 0.939 RESID 39 (I): 3.357 ----- ----- 1.785 ----- 1.065 RESID 40 (A): 0.725 ----- ----- 1.417 ----- 0.842 RESID 41 (W): 0.471 ----- ----- 0.331 ----- 0.379 RESID 42 (T): 5.372 ----- ----- 2.172 ----- 0.732 RESID 43 (I): -2.446 ----- ----- 0.333 ----- -0.042 RESID 44 (G): 17.044 ----- ----- -0.237 ----- -0.037 RESID 45 (H): -2.631 ----- ----- 1.120 ----- 0.043 RESID 46 (L): 1.032 ----- ----- -0.982 ----- -0.463 RESID 47 (N): 0.296 ----- ----- -1.035 ----- 0.048 RESID 48 (Q): -2.653 ----- ----- -1.206 ----- 0.007 RESID 49 (I): 1.421 ----- ----- -0.650 ----- 0.358 RESID 50 (K): 5.146 ----- ----- -0.145 ----- 0.479 DATA CS_STAT_INFO N RMS: 5.139 ppm Count: 26 Average Difference: -2.203 +/- 4.735 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 26 Average Difference: -0.690 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 26 Average Difference: -0.416 +/- 0.422 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.117 3.387 RESID 24 (D): CA 52.959 52.959 53.927 -0.968 RESID 24 (D): H 8.265 8.265 8.070 0.195 RESID 26 (L): N 118.379 118.379 121.423 -3.044 RESID 26 (L): CA 58.074 58.074 58.097 -0.023 RESID 26 (L): H 8.246 8.246 7.966 0.280 RESID 27 (V): N 120.561 120.561 117.477 3.084 RESID 27 (V): CA 66.481 66.481 64.971 1.511 RESID 27 (V): H 7.460 7.460 7.724 -0.264 RESID 28 (V): N 122.487 122.487 119.832 2.655 RESID 28 (V): CA 67.192 67.192 65.916 1.276 RESID 28 (V): H 7.978 7.978 7.584 0.394 RESID 29 (A): N 121.460 121.460 122.358 -0.898 RESID 29 (A): CA 55.864 55.864 55.173 0.691 RESID 29 (A): H 8.329 8.329 8.229 0.100 RESID 30 (A): N 118.764 118.764 119.188 -0.424 RESID 30 (A): CA 55.585 55.585 54.662 0.923 RESID 30 (A): H 8.362 8.362 7.711 0.651 RESID 31 (S): N 114.848 114.848 114.247 0.601 RESID 31 (S): CA 63.128 63.128 61.427 1.701 RESID 31 (S): H 8.081 8.081 7.785 0.296 RESID 32 (I): N 122.166 122.166 120.629 1.537 RESID 32 (I): CA 65.406 65.406 64.423 0.983 RESID 32 (I): H 8.019 8.019 7.463 0.556 RESID 33 (I): N 119.855 119.855 118.296 1.559 RESID 33 (I): CA 65.516 65.516 64.470 1.046 RESID 33 (I): H 8.157 8.157 7.398 0.759 RESID 34 (G): N 124.669 124.669 108.745 15.924 RESID 34 (G): CA 47.884 47.884 46.890 0.994 RESID 34 (G): H 8.605 8.605 7.585 1.020 RESID 35 (I): N 122.487 122.487 121.888 0.599 RESID 35 (I): CA 65.381 65.381 63.883 1.498 RESID 35 (I): H 8.350 8.350 7.345 1.005 RESID 36 (L): N 120.690 120.690 120.944 -0.254 RESID 36 (L): CA 58.734 58.734 57.898 0.836 RESID 36 (L): H 8.327 8.327 7.478 0.849 RESID 37 (H): N 118.892 118.892 117.537 1.355 RESID 37 (H): CA 60.995 60.995 57.986 3.009 RESID 37 (H): H 8.432 8.432 7.739 0.693 RESID 38 (F): N 120.754 120.754 120.460 0.294 RESID 38 (F): CA 61.655 61.655 61.417 0.238 RESID 38 (F): H 8.415 8.415 7.282 1.133 RESID 39 (I): N 122.487 122.487 119.721 2.766 RESID 39 (I): CA 65.947 65.947 63.926 2.021 RESID 39 (I): H 8.747 8.747 7.730 1.017 RESID 40 (A): N 122.808 122.808 121.540 1.268 RESID 40 (A): CA 55.966 55.966 54.632 1.334 RESID 40 (A): H 8.346 8.346 7.419 0.927 RESID 41 (W): N 120.625 120.625 121.175 -0.550 RESID 41 (W): CA 61.305 61.305 60.908 0.397 RESID 41 (W): H 8.719 8.719 8.329 0.390 RESID 42 (T): N 117.352 117.352 111.256 6.096 RESID 42 (T): CA 67.884 67.884 65.354 2.530 RESID 42 (T): H 8.170 8.170 7.503 0.667 RESID 43 (I): N 120.946 120.946 122.453 -1.507 RESID 43 (I): CA 65.151 65.151 63.974 1.177 RESID 43 (I): H 8.181 8.181 8.439 -0.258 RESID 44 (G): N 123.707 123.707 107.066 16.641 RESID 44 (G): CA 47.047 47.047 47.188 -0.141 RESID 44 (G): H 7.902 7.902 8.234 -0.332 RESID 45 (H): N 120.497 120.497 123.161 -2.664 RESID 45 (H): CA 59.277 59.277 58.048 1.229 RESID 45 (H): H 7.578 7.578 7.584 -0.006 RESID 46 (L): N 120.176 120.176 119.215 0.961 RESID 46 (L): CA 57.298 57.298 58.323 -1.025 RESID 46 (L): H 7.998 7.998 8.326 -0.328 RESID 47 (N): N 116.774 116.774 116.978 -0.204 RESID 47 (N): CA 54.811 54.811 56.580 -1.769 RESID 47 (N): H 8.039 8.039 8.123 -0.084 RESID 48 (Q): N 118.571 118.571 118.536 0.035 RESID 48 (Q): CA 56.841 56.841 58.556 -1.715 RESID 48 (Q): H 7.618 7.618 7.566 0.052 RESID 49 (I): N 119.919 119.919 116.278 3.641 RESID 49 (I): CA 62.271 62.271 63.978 -1.707 RESID 49 (I): H 7.565 7.565 7.085 0.480 RESID 50 (K): N 124.477 124.477 120.460 4.017 RESID 50 (K): CA 56.675 56.675 58.419 -1.744 RESID 50 (K): H 7.976 7.976 8.027 -0.051 N HA C CA CB H RESID 26 (L): -3.044 ----- ----- -0.023 ----- 0.280 RESID 27 (V): 3.084 ----- ----- 1.511 ----- -0.264 RESID 28 (V): 2.655 ----- ----- 1.276 ----- 0.394 RESID 29 (A): -0.898 ----- ----- 0.691 ----- 0.100 RESID 30 (A): -0.424 ----- ----- 0.923 ----- 0.651 RESID 31 (S): 0.601 ----- ----- 1.701 ----- 0.296 RESID 32 (I): 1.537 ----- ----- 0.983 ----- 0.556 RESID 33 (I): 1.559 ----- ----- 1.046 ----- 0.759 RESID 34 (G): 15.924 ----- ----- 0.994 ----- 1.020 RESID 35 (I): 0.599 ----- ----- 1.498 ----- 1.005 RESID 36 (L): -0.254 ----- ----- 0.836 ----- 0.849 RESID 37 (H): 1.355 ----- ----- 3.009 ----- 0.693 RESID 38 (F): 0.294 ----- ----- 0.238 ----- 1.133 RESID 39 (I): 2.766 ----- ----- 2.021 ----- 1.017 RESID 40 (A): 1.268 ----- ----- 1.334 ----- 0.927 RESID 41 (W): -0.550 ----- ----- 0.397 ----- 0.390 RESID 42 (T): 6.096 ----- ----- 2.530 ----- 0.667 RESID 43 (I): -1.507 ----- ----- 1.177 ----- -0.258 RESID 44 (G): 16.641 ----- ----- -0.141 ----- -0.332 RESID 45 (H): -2.664 ----- ----- 1.229 ----- -0.006 RESID 46 (L): 0.961 ----- ----- -1.025 ----- -0.328 RESID 47 (N): -0.204 ----- ----- -1.769 ----- -0.084 RESID 48 (Q): 0.035 ----- ----- -1.715 ----- 0.052 RESID 49 (I): 3.641 ----- ----- -1.707 ----- 0.480 RESID 50 (K): 4.017 ----- ----- -1.744 ----- -0.051 DATA CS_STAT_INFO N RMS: 5.049 ppm Count: 26 Average Difference: -2.187 +/- 4.640 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 26 Average Difference: -0.550 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 26 Average Difference: -0.390 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 124.770 0.734 RESID 24 (D): CA 52.959 52.959 53.720 -0.761 RESID 24 (D): H 8.265 8.265 8.482 -0.217 RESID 26 (L): N 118.379 118.379 121.546 -3.167 RESID 26 (L): CA 58.074 58.074 57.980 0.094 RESID 26 (L): H 8.246 8.246 7.907 0.339 RESID 27 (V): N 120.561 120.561 117.973 2.588 RESID 27 (V): CA 66.481 66.481 65.226 1.255 RESID 27 (V): H 7.460 7.460 7.609 -0.149 RESID 28 (V): N 122.487 122.487 119.178 3.309 RESID 28 (V): CA 67.192 67.192 65.646 1.546 RESID 28 (V): H 7.978 7.978 7.796 0.182 RESID 29 (A): N 121.460 121.460 123.132 -1.672 RESID 29 (A): CA 55.864 55.864 55.225 0.639 RESID 29 (A): H 8.329 8.329 8.093 0.236 RESID 30 (A): N 118.764 118.764 119.247 -0.483 RESID 30 (A): CA 55.585 55.585 54.462 1.123 RESID 30 (A): H 8.362 8.362 7.860 0.502 RESID 31 (S): N 114.848 114.848 115.287 -0.439 RESID 31 (S): CA 63.128 63.128 61.510 1.618 RESID 31 (S): H 8.081 8.081 8.090 -0.009 RESID 32 (I): N 122.166 122.166 118.611 3.555 RESID 32 (I): CA 65.406 65.406 64.165 1.242 RESID 32 (I): H 8.019 8.019 7.476 0.542 RESID 33 (I): N 119.855 119.855 119.683 0.172 RESID 33 (I): CA 65.516 65.516 64.270 1.246 RESID 33 (I): H 8.157 8.157 7.698 0.459 RESID 34 (G): N 124.669 124.669 109.095 15.574 RESID 34 (G): CA 47.884 47.884 47.078 0.806 RESID 34 (G): H 8.605 8.605 8.176 0.429 RESID 35 (I): N 122.487 122.487 121.712 0.775 RESID 35 (I): CA 65.381 65.381 63.383 1.998 RESID 35 (I): H 8.350 8.350 7.241 1.109 RESID 36 (L): N 120.690 120.690 121.332 -0.642 RESID 36 (L): CA 58.734 58.734 58.103 0.631 RESID 36 (L): H 8.327 8.327 7.441 0.886 RESID 37 (H): N 118.892 118.892 117.009 1.883 RESID 37 (H): CA 60.995 60.995 57.987 3.008 RESID 37 (H): H 8.432 8.432 7.705 0.727 RESID 38 (F): N 120.754 120.754 120.506 0.248 RESID 38 (F): CA 61.655 61.655 61.642 0.013 RESID 38 (F): H 8.415 8.415 7.313 1.102 RESID 39 (I): N 122.487 122.487 118.477 4.010 RESID 39 (I): CA 65.947 65.947 64.831 1.116 RESID 39 (I): H 8.747 8.747 7.683 1.064 RESID 40 (A): N 122.808 122.808 122.007 0.801 RESID 40 (A): CA 55.966 55.966 54.698 1.268 RESID 40 (A): H 8.346 8.346 7.593 0.752 RESID 41 (W): N 120.625 120.625 120.434 0.191 RESID 41 (W): CA 61.305 61.305 60.814 0.491 RESID 41 (W): H 8.719 8.719 8.702 0.017 RESID 42 (T): N 117.352 117.352 111.020 6.332 RESID 42 (T): CA 67.884 67.884 65.307 2.577 RESID 42 (T): H 8.170 8.170 7.454 0.716 RESID 43 (I): N 120.946 120.946 122.483 -1.537 RESID 43 (I): CA 65.151 65.151 61.578 3.574 RESID 43 (I): H 8.181 8.181 8.321 -0.140 RESID 44 (G): N 123.707 123.707 107.057 16.650 RESID 44 (G): CA 47.047 47.047 47.298 -0.251 RESID 44 (G): H 7.902 7.902 7.991 -0.089 RESID 45 (H): N 120.497 120.497 122.527 -2.030 RESID 45 (H): CA 59.277 59.277 58.128 1.149 RESID 45 (H): H 7.578 7.578 7.297 0.281 RESID 46 (L): N 120.176 120.176 119.982 0.194 RESID 46 (L): CA 57.298 57.298 58.155 -0.857 RESID 46 (L): H 7.998 7.998 8.667 -0.669 RESID 47 (N): N 116.774 116.774 116.179 0.595 RESID 47 (N): CA 54.811 54.811 56.034 -1.223 RESID 47 (N): H 8.039 8.039 7.929 0.110 RESID 48 (Q): N 118.571 118.571 119.495 -0.924 RESID 48 (Q): CA 56.841 56.841 58.142 -1.301 RESID 48 (Q): H 7.618 7.618 7.832 -0.214 RESID 49 (I): N 119.919 119.919 114.714 5.205 RESID 49 (I): CA 62.271 62.271 63.731 -1.460 RESID 49 (I): H 7.565 7.565 7.230 0.335 RESID 50 (K): N 124.477 124.477 120.452 4.025 RESID 50 (K): CA 56.675 56.675 57.483 -0.808 RESID 50 (K): H 7.976 7.976 7.912 0.064 N HA C CA CB H RESID 26 (L): -3.167 ----- ----- 0.094 ----- 0.339 RESID 27 (V): 2.588 ----- ----- 1.255 ----- -0.149 RESID 28 (V): 3.309 ----- ----- 1.546 ----- 0.182 RESID 29 (A): -1.672 ----- ----- 0.639 ----- 0.236 RESID 30 (A): -0.483 ----- ----- 1.123 ----- 0.502 RESID 31 (S): -0.439 ----- ----- 1.618 ----- -0.009 RESID 32 (I): 3.555 ----- ----- 1.242 ----- 0.542 RESID 33 (I): 0.172 ----- ----- 1.246 ----- 0.459 RESID 34 (G): 15.574 ----- ----- 0.806 ----- 0.429 RESID 35 (I): 0.775 ----- ----- 1.998 ----- 1.109 RESID 36 (L): -0.642 ----- ----- 0.631 ----- 0.886 RESID 37 (H): 1.883 ----- ----- 3.008 ----- 0.727 RESID 38 (F): 0.248 ----- ----- 0.013 ----- 1.102 RESID 39 (I): 4.010 ----- ----- 1.116 ----- 1.064 RESID 40 (A): 0.801 ----- ----- 1.268 ----- 0.752 RESID 41 (W): 0.191 ----- ----- 0.491 ----- 0.017 RESID 42 (T): 6.332 ----- ----- 2.577 ----- 0.716 RESID 43 (I): -1.537 ----- ----- 3.574 ----- -0.140 RESID 44 (G): 16.650 ----- ----- -0.251 ----- -0.089 RESID 45 (H): -2.030 ----- ----- 1.149 ----- 0.281 RESID 46 (L): 0.194 ----- ----- -0.857 ----- -0.669 RESID 47 (N): 0.595 ----- ----- -1.223 ----- 0.110 RESID 48 (Q): -0.924 ----- ----- -1.301 ----- -0.214 RESID 49 (I): 5.205 ----- ----- -1.460 ----- 0.335 RESID 50 (K): 4.025 ----- ----- -0.808 ----- 0.064 DATA CS_STAT_INFO N RMS: 5.100 ppm Count: 26 Average Difference: -2.152 +/- 4.716 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 26 Average Difference: -0.720 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 26 Average Difference: -0.322 +/- 0.457 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 124.266 1.238 RESID 24 (D): CA 52.959 52.959 53.850 -0.891 RESID 24 (D): H 8.265 8.265 8.492 -0.227 RESID 26 (L): N 118.379 118.379 121.779 -3.400 RESID 26 (L): CA 58.074 58.074 57.850 0.224 RESID 26 (L): H 8.246 8.246 7.767 0.479 RESID 27 (V): N 120.561 120.561 118.083 2.478 RESID 27 (V): CA 66.481 66.481 65.435 1.046 RESID 27 (V): H 7.460 7.460 7.416 0.044 RESID 28 (V): N 122.487 122.487 119.829 2.658 RESID 28 (V): CA 67.192 67.192 65.828 1.364 RESID 28 (V): H 7.978 7.978 7.881 0.097 RESID 29 (A): N 121.460 121.460 122.433 -0.973 RESID 29 (A): CA 55.864 55.864 55.185 0.678 RESID 29 (A): H 8.329 8.329 7.970 0.359 RESID 30 (A): N 118.764 118.764 118.711 0.053 RESID 30 (A): CA 55.585 55.585 54.343 1.242 RESID 30 (A): H 8.362 8.362 7.561 0.801 RESID 31 (S): N 114.848 114.848 115.362 -0.514 RESID 31 (S): CA 63.128 63.128 61.438 1.690 RESID 31 (S): H 8.081 8.081 7.936 0.145 RESID 32 (I): N 122.166 122.166 121.694 0.472 RESID 32 (I): CA 65.406 65.406 64.578 0.828 RESID 32 (I): H 8.019 8.019 7.596 0.423 RESID 33 (I): N 119.855 119.855 118.712 1.143 RESID 33 (I): CA 65.516 65.516 64.306 1.210 RESID 33 (I): H 8.157 8.157 7.445 0.712 RESID 34 (G): N 124.669 124.669 109.095 15.574 RESID 34 (G): CA 47.884 47.884 47.093 0.791 RESID 34 (G): H 8.605 8.605 8.126 0.479 RESID 35 (I): N 122.487 122.487 121.854 0.633 RESID 35 (I): CA 65.381 65.381 63.864 1.517 RESID 35 (I): H 8.350 8.350 7.255 1.095 RESID 36 (L): N 120.690 120.690 121.390 -0.700 RESID 36 (L): CA 58.734 58.734 58.319 0.415 RESID 36 (L): H 8.327 8.327 7.279 1.048 RESID 37 (H): N 118.892 118.892 117.126 1.766 RESID 37 (H): CA 60.995 60.995 57.742 3.253 RESID 37 (H): H 8.432 8.432 7.615 0.817 RESID 38 (F): N 120.754 120.754 121.665 -0.911 RESID 38 (F): CA 61.655 61.655 61.245 0.410 RESID 38 (F): H 8.415 8.415 7.268 1.147 RESID 39 (I): N 122.487 122.487 119.744 2.743 RESID 39 (I): CA 65.947 65.947 64.276 1.671 RESID 39 (I): H 8.747 8.747 7.713 1.034 RESID 40 (A): N 122.808 122.808 122.071 0.737 RESID 40 (A): CA 55.966 55.966 55.107 0.859 RESID 40 (A): H 8.346 8.346 7.584 0.762 RESID 41 (W): N 120.625 120.625 120.803 -0.178 RESID 41 (W): CA 61.305 61.305 60.721 0.584 RESID 41 (W): H 8.719 8.719 7.955 0.764 RESID 42 (T): N 117.352 117.352 111.217 6.135 RESID 42 (T): CA 67.884 67.884 65.301 2.583 RESID 42 (T): H 8.170 8.170 7.500 0.670 RESID 43 (I): N 120.946 120.946 121.351 -0.405 RESID 43 (I): CA 65.151 65.151 62.776 2.375 RESID 43 (I): H 8.181 8.181 7.645 0.536 RESID 44 (G): N 123.707 123.707 107.812 15.895 RESID 44 (G): CA 47.047 47.047 47.384 -0.337 RESID 44 (G): H 7.902 7.902 7.916 -0.014 RESID 45 (H): N 120.497 120.497 123.153 -2.656 RESID 45 (H): CA 59.277 59.277 58.789 0.488 RESID 45 (H): H 7.578 7.578 7.598 -0.020 RESID 46 (L): N 120.176 120.176 117.994 2.182 RESID 46 (L): CA 57.298 57.298 57.921 -0.623 RESID 46 (L): H 7.998 7.998 8.227 -0.229 RESID 47 (N): N 116.774 116.774 117.655 -0.881 RESID 47 (N): CA 54.811 54.811 56.030 -1.219 RESID 47 (N): H 8.039 8.039 7.862 0.177 RESID 48 (Q): N 118.571 118.571 117.802 0.769 RESID 48 (Q): CA 56.841 56.841 56.675 0.166 RESID 48 (Q): H 7.618 7.618 7.441 0.177 RESID 49 (I): N 119.919 119.919 114.834 5.085 RESID 49 (I): CA 62.271 62.271 62.764 -0.493 RESID 49 (I): H 7.565 7.565 8.477 -0.912 RESID 50 (K): N 124.477 124.477 117.504 6.973 RESID 50 (K): CA 56.675 56.675 55.255 1.420 RESID 50 (K): H 7.976 7.976 7.327 0.649 N HA C CA CB H RESID 26 (L): -3.400 ----- ----- 0.224 ----- 0.479 RESID 27 (V): 2.478 ----- ----- 1.046 ----- 0.044 RESID 28 (V): 2.658 ----- ----- 1.364 ----- 0.097 RESID 29 (A): -0.973 ----- ----- 0.678 ----- 0.359 RESID 30 (A): 0.053 ----- ----- 1.242 ----- 0.801 RESID 31 (S): -0.514 ----- ----- 1.690 ----- 0.145 RESID 32 (I): 0.472 ----- ----- 0.828 ----- 0.423 RESID 33 (I): 1.143 ----- ----- 1.210 ----- 0.712 RESID 34 (G): 15.574 ----- ----- 0.791 ----- 0.479 RESID 35 (I): 0.633 ----- ----- 1.517 ----- 1.095 RESID 36 (L): -0.700 ----- ----- 0.415 ----- 1.048 RESID 37 (H): 1.766 ----- ----- 3.253 ----- 0.817 RESID 38 (F): -0.911 ----- ----- 0.410 ----- 1.147 RESID 39 (I): 2.743 ----- ----- 1.671 ----- 1.034 RESID 40 (A): 0.737 ----- ----- 0.859 ----- 0.762 RESID 41 (W): -0.178 ----- ----- 0.584 ----- 0.764 RESID 42 (T): 6.135 ----- ----- 2.583 ----- 0.670 RESID 43 (I): -0.405 ----- ----- 2.375 ----- 0.536 RESID 44 (G): 15.895 ----- ----- -0.337 ----- -0.014 RESID 45 (H): -2.656 ----- ----- 0.488 ----- -0.020 RESID 46 (L): 2.182 ----- ----- -0.623 ----- -0.229 RESID 47 (N): -0.881 ----- ----- -1.219 ----- 0.177 RESID 48 (Q): 0.769 ----- ----- 0.166 ----- 0.177 RESID 49 (I): 5.085 ----- ----- -0.493 ----- -0.912 RESID 50 (K): 6.973 ----- ----- 1.420 ----- 0.649 DATA CS_STAT_INFO N RMS: 5.048 ppm Count: 26 Average Difference: -2.151 +/- 4.658 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 26 Average Difference: -0.817 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 26 Average Difference: -0.424 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.248 3.256 RESID 24 (D): CA 52.959 52.959 53.717 -0.758 RESID 24 (D): H 8.265 8.265 8.366 -0.101 RESID 26 (L): N 118.379 118.379 121.650 -3.271 RESID 26 (L): CA 58.074 58.074 57.794 0.280 RESID 26 (L): H 8.246 8.246 7.930 0.316 RESID 27 (V): N 120.561 120.561 118.831 1.730 RESID 27 (V): CA 66.481 66.481 65.436 1.045 RESID 27 (V): H 7.460 7.460 7.488 -0.028 RESID 28 (V): N 122.487 122.487 119.234 3.253 RESID 28 (V): CA 67.192 67.192 65.625 1.567 RESID 28 (V): H 7.978 7.978 8.020 -0.042 RESID 29 (A): N 121.460 121.460 121.533 -0.073 RESID 29 (A): CA 55.864 55.864 55.040 0.824 RESID 29 (A): H 8.329 8.329 7.975 0.354 RESID 30 (A): N 118.764 118.764 119.046 -0.282 RESID 30 (A): CA 55.585 55.585 54.380 1.205 RESID 30 (A): H 8.362 8.362 7.616 0.746 RESID 31 (S): N 114.848 114.848 116.106 -1.258 RESID 31 (S): CA 63.128 63.128 61.386 1.742 RESID 31 (S): H 8.081 8.081 7.723 0.358 RESID 32 (I): N 122.166 122.166 121.651 0.515 RESID 32 (I): CA 65.406 65.406 64.578 0.828 RESID 32 (I): H 8.019 8.019 7.585 0.434 RESID 33 (I): N 119.855 119.855 118.845 1.010 RESID 33 (I): CA 65.516 65.516 64.347 1.169 RESID 33 (I): H 8.157 8.157 7.457 0.700 RESID 34 (G): N 124.669 124.669 109.113 15.556 RESID 34 (G): CA 47.884 47.884 47.037 0.847 RESID 34 (G): H 8.605 8.605 8.175 0.430 RESID 35 (I): N 122.487 122.487 121.834 0.653 RESID 35 (I): CA 65.381 65.381 63.899 1.482 RESID 35 (I): H 8.350 8.350 7.231 1.119 RESID 36 (L): N 120.690 120.690 120.755 -0.065 RESID 36 (L): CA 58.734 58.734 58.195 0.539 RESID 36 (L): H 8.327 8.327 7.358 0.969 RESID 37 (H): N 118.892 118.892 116.865 2.027 RESID 37 (H): CA 60.995 60.995 57.767 3.228 RESID 37 (H): H 8.432 8.432 7.709 0.723 RESID 38 (F): N 120.754 120.754 120.686 0.068 RESID 38 (F): CA 61.655 61.655 61.465 0.190 RESID 38 (F): H 8.415 8.415 7.325 1.090 RESID 39 (I): N 122.487 122.487 119.371 3.116 RESID 39 (I): CA 65.947 65.947 64.421 1.526 RESID 39 (I): H 8.747 8.747 7.776 0.971 RESID 40 (A): N 122.808 122.808 122.439 0.369 RESID 40 (A): CA 55.966 55.966 54.753 1.213 RESID 40 (A): H 8.346 8.346 7.677 0.669 RESID 41 (W): N 120.625 120.625 120.425 0.200 RESID 41 (W): CA 61.305 61.305 60.911 0.394 RESID 41 (W): H 8.719 8.719 8.633 0.086 RESID 42 (T): N 117.352 117.352 111.855 5.497 RESID 42 (T): CA 67.884 67.884 65.619 2.265 RESID 42 (T): H 8.170 8.170 7.553 0.617 RESID 43 (I): N 120.946 120.946 122.053 -1.107 RESID 43 (I): CA 65.151 65.151 64.722 0.429 RESID 43 (I): H 8.181 8.181 8.628 -0.447 RESID 44 (G): N 123.707 123.707 106.861 16.846 RESID 44 (G): CA 47.047 47.047 47.103 -0.056 RESID 44 (G): H 7.902 7.902 8.044 -0.142 RESID 45 (H): N 120.497 120.497 122.893 -2.396 RESID 45 (H): CA 59.277 59.277 58.611 0.666 RESID 45 (H): H 7.578 7.578 7.534 0.044 RESID 46 (L): N 120.176 120.176 119.263 0.913 RESID 46 (L): CA 57.298 57.298 57.895 -0.597 RESID 46 (L): H 7.998 7.998 8.413 -0.415 RESID 47 (N): N 116.774 116.774 115.007 1.767 RESID 47 (N): CA 54.811 54.811 55.418 -0.607 RESID 47 (N): H 8.039 8.039 7.888 0.151 RESID 48 (Q): N 118.571 118.571 116.546 2.025 RESID 48 (Q): CA 56.841 56.841 56.157 0.684 RESID 48 (Q): H 7.618 7.618 7.547 0.071 RESID 49 (I): N 119.919 119.919 112.338 7.581 RESID 49 (I): CA 62.271 62.271 63.066 -0.795 RESID 49 (I): H 7.565 7.565 8.183 -0.618 RESID 50 (K): N 124.477 124.477 117.717 6.760 RESID 50 (K): CA 56.675 56.675 56.065 0.610 RESID 50 (K): H 7.976 7.976 7.455 0.521 N HA C CA CB H RESID 26 (L): -3.271 ----- ----- 0.280 ----- 0.316 RESID 27 (V): 1.730 ----- ----- 1.045 ----- -0.028 RESID 28 (V): 3.253 ----- ----- 1.567 ----- -0.042 RESID 29 (A): -0.073 ----- ----- 0.824 ----- 0.354 RESID 30 (A): -0.282 ----- ----- 1.205 ----- 0.746 RESID 31 (S): -1.258 ----- ----- 1.742 ----- 0.358 RESID 32 (I): 0.515 ----- ----- 0.828 ----- 0.434 RESID 33 (I): 1.010 ----- ----- 1.169 ----- 0.700 RESID 34 (G): 15.556 ----- ----- 0.847 ----- 0.430 RESID 35 (I): 0.653 ----- ----- 1.482 ----- 1.119 RESID 36 (L): -0.065 ----- ----- 0.539 ----- 0.969 RESID 37 (H): 2.027 ----- ----- 3.228 ----- 0.723 RESID 38 (F): 0.068 ----- ----- 0.190 ----- 1.090 RESID 39 (I): 3.116 ----- ----- 1.526 ----- 0.971 RESID 40 (A): 0.369 ----- ----- 1.213 ----- 0.669 RESID 41 (W): 0.200 ----- ----- 0.394 ----- 0.086 RESID 42 (T): 5.497 ----- ----- 2.265 ----- 0.617 RESID 43 (I): -1.107 ----- ----- 0.429 ----- -0.447 RESID 44 (G): 16.846 ----- ----- -0.056 ----- -0.142 RESID 45 (H): -2.396 ----- ----- 0.666 ----- 0.044 RESID 46 (L): 0.913 ----- ----- -0.597 ----- -0.415 RESID 47 (N): 1.767 ----- ----- -0.607 ----- 0.151 RESID 48 (Q): 2.025 ----- ----- 0.684 ----- 0.071 RESID 49 (I): 7.581 ----- ----- -0.795 ----- -0.618 RESID 50 (K): 6.760 ----- ----- 0.610 ----- 0.521 DATA CS_STAT_INFO N RMS: 5.286 ppm Count: 26 Average Difference: -2.488 +/- 4.756 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 26 Average Difference: -0.766 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 26 Average Difference: -0.330 +/- 0.478 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 121.347 4.157 RESID 24 (D): CA 52.959 52.959 53.602 -0.643 RESID 24 (D): H 8.265 8.265 8.075 0.190 RESID 26 (L): N 118.379 118.379 122.471 -4.092 RESID 26 (L): CA 58.074 58.074 57.799 0.275 RESID 26 (L): H 8.246 8.246 7.859 0.387 RESID 27 (V): N 120.561 120.561 118.310 2.251 RESID 27 (V): CA 66.481 66.481 65.426 1.055 RESID 27 (V): H 7.460 7.460 7.691 -0.231 RESID 28 (V): N 122.487 122.487 119.317 3.170 RESID 28 (V): CA 67.192 67.192 65.790 1.401 RESID 28 (V): H 7.978 7.978 7.955 0.023 RESID 29 (A): N 121.460 121.460 121.451 0.009 RESID 29 (A): CA 55.864 55.864 55.087 0.777 RESID 29 (A): H 8.329 8.329 7.917 0.412 RESID 30 (A): N 118.764 118.764 119.352 -0.588 RESID 30 (A): CA 55.585 55.585 54.910 0.674 RESID 30 (A): H 8.362 8.362 7.728 0.634 RESID 31 (S): N 114.848 114.848 114.275 0.573 RESID 31 (S): CA 63.128 63.128 60.960 2.168 RESID 31 (S): H 8.081 8.081 7.527 0.554 RESID 32 (I): N 122.166 122.166 121.608 0.558 RESID 32 (I): CA 65.406 65.406 64.584 0.822 RESID 32 (I): H 8.019 8.019 7.440 0.579 RESID 33 (I): N 119.855 119.855 118.308 1.547 RESID 33 (I): CA 65.516 65.516 64.274 1.242 RESID 33 (I): H 8.157 8.157 7.484 0.673 RESID 34 (G): N 124.669 124.669 109.051 15.618 RESID 34 (G): CA 47.884 47.884 47.114 0.770 RESID 34 (G): H 8.605 8.605 8.106 0.499 RESID 35 (I): N 122.487 122.487 121.935 0.552 RESID 35 (I): CA 65.381 65.381 63.319 2.062 RESID 35 (I): H 8.350 8.350 7.264 1.086 RESID 36 (L): N 120.690 120.690 120.617 0.073 RESID 36 (L): CA 58.734 58.734 58.282 0.452 RESID 36 (L): H 8.327 8.327 7.216 1.111 RESID 37 (H): N 118.892 118.892 117.365 1.527 RESID 37 (H): CA 60.995 60.995 58.171 2.824 RESID 37 (H): H 8.432 8.432 7.785 0.647 RESID 38 (F): N 120.754 120.754 120.369 0.385 RESID 38 (F): CA 61.655 61.655 61.390 0.265 RESID 38 (F): H 8.415 8.415 7.314 1.101 RESID 39 (I): N 122.487 122.487 120.056 2.431 RESID 39 (I): CA 65.947 65.947 64.264 1.683 RESID 39 (I): H 8.747 8.747 7.817 0.930 RESID 40 (A): N 122.808 122.808 121.002 1.806 RESID 40 (A): CA 55.966 55.966 54.444 1.522 RESID 40 (A): H 8.346 8.346 8.083 0.263 RESID 41 (W): N 120.625 120.625 120.543 0.082 RESID 41 (W): CA 61.305 61.305 60.712 0.593 RESID 41 (W): H 8.719 8.719 8.119 0.600 RESID 42 (T): N 117.352 117.352 112.913 4.439 RESID 42 (T): CA 67.884 67.884 65.451 2.433 RESID 42 (T): H 8.170 8.170 7.328 0.842 RESID 43 (I): N 120.946 120.946 122.302 -1.356 RESID 43 (I): CA 65.151 65.151 63.818 1.333 RESID 43 (I): H 8.181 8.181 8.069 0.112 RESID 44 (G): N 123.707 123.707 106.630 17.077 RESID 44 (G): CA 47.047 47.047 47.117 -0.070 RESID 44 (G): H 7.902 7.902 7.955 -0.053 RESID 45 (H): N 120.497 120.497 122.589 -2.092 RESID 45 (H): CA 59.277 59.277 58.533 0.744 RESID 45 (H): H 7.578 7.578 7.888 -0.310 RESID 46 (L): N 120.176 120.176 119.924 0.252 RESID 46 (L): CA 57.298 57.298 57.854 -0.556 RESID 46 (L): H 7.998 7.998 8.348 -0.350 RESID 47 (N): N 116.774 116.774 116.279 0.495 RESID 47 (N): CA 54.811 54.811 55.081 -0.270 RESID 47 (N): H 8.039 8.039 7.827 0.212 RESID 48 (Q): N 118.571 118.571 118.424 0.147 RESID 48 (Q): CA 56.841 56.841 55.057 1.784 RESID 48 (Q): H 7.618 7.618 7.556 0.062 RESID 49 (I): N 119.919 119.919 119.047 0.872 RESID 49 (I): CA 62.271 62.271 62.497 -0.226 RESID 49 (I): H 7.565 7.565 8.310 -0.745 RESID 50 (K): N 124.477 124.477 119.622 4.855 RESID 50 (K): CA 56.675 56.675 55.736 0.939 RESID 50 (K): H 7.976 7.976 8.117 -0.141 N HA C CA CB H RESID 26 (L): -4.092 ----- ----- 0.275 ----- 0.387 RESID 27 (V): 2.251 ----- ----- 1.055 ----- -0.231 RESID 28 (V): 3.170 ----- ----- 1.401 ----- 0.023 RESID 29 (A): 0.009 ----- ----- 0.777 ----- 0.412 RESID 30 (A): -0.588 ----- ----- 0.674 ----- 0.634 RESID 31 (S): 0.573 ----- ----- 2.168 ----- 0.554 RESID 32 (I): 0.558 ----- ----- 0.822 ----- 0.579 RESID 33 (I): 1.547 ----- ----- 1.242 ----- 0.673 RESID 34 (G): 15.618 ----- ----- 0.770 ----- 0.499 RESID 35 (I): 0.552 ----- ----- 2.062 ----- 1.086 RESID 36 (L): 0.073 ----- ----- 0.452 ----- 1.111 RESID 37 (H): 1.527 ----- ----- 2.824 ----- 0.647 RESID 38 (F): 0.385 ----- ----- 0.265 ----- 1.101 RESID 39 (I): 2.431 ----- ----- 1.683 ----- 0.930 RESID 40 (A): 1.806 ----- ----- 1.522 ----- 0.263 RESID 41 (W): 0.082 ----- ----- 0.593 ----- 0.600 RESID 42 (T): 4.439 ----- ----- 2.433 ----- 0.842 RESID 43 (I): -1.356 ----- ----- 1.333 ----- 0.112 RESID 44 (G): 17.077 ----- ----- -0.070 ----- -0.053 RESID 45 (H): -2.092 ----- ----- 0.744 ----- -0.310 RESID 46 (L): 0.252 ----- ----- -0.556 ----- -0.350 RESID 47 (N): 0.495 ----- ----- -0.270 ----- 0.212 RESID 48 (Q): 0.147 ----- ----- 1.784 ----- 0.062 RESID 49 (I): 0.872 ----- ----- -0.226 ----- -0.745 RESID 50 (K): 4.855 ----- ----- 0.939 ----- -0.141 DATA CS_STAT_INFO N RMS: 5.002 ppm Count: 26 Average Difference: -2.106 +/- 4.627 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 26 Average Difference: -0.925 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 26 Average Difference: -0.350 +/- 0.485 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 121.575 3.929 RESID 24 (D): CA 52.959 52.959 53.935 -0.976 RESID 24 (D): H 8.265 8.265 8.288 -0.023 RESID 26 (L): N 118.379 118.379 121.667 -3.288 RESID 26 (L): CA 58.074 58.074 57.915 0.159 RESID 26 (L): H 8.246 8.246 7.883 0.363 RESID 27 (V): N 120.561 120.561 118.062 2.499 RESID 27 (V): CA 66.481 66.481 65.182 1.299 RESID 27 (V): H 7.460 7.460 7.557 -0.097 RESID 28 (V): N 122.487 122.487 119.427 3.060 RESID 28 (V): CA 67.192 67.192 65.567 1.625 RESID 28 (V): H 7.978 7.978 7.813 0.165 RESID 29 (A): N 121.460 121.460 121.822 -0.362 RESID 29 (A): CA 55.864 55.864 55.182 0.682 RESID 29 (A): H 8.329 8.329 8.046 0.283 RESID 30 (A): N 118.764 118.764 119.179 -0.415 RESID 30 (A): CA 55.585 55.585 54.646 0.939 RESID 30 (A): H 8.362 8.362 7.705 0.657 RESID 31 (S): N 114.848 114.848 114.476 0.372 RESID 31 (S): CA 63.128 63.128 61.564 1.564 RESID 31 (S): H 8.081 8.081 7.823 0.258 RESID 32 (I): N 122.166 122.166 120.977 1.189 RESID 32 (I): CA 65.406 65.406 63.567 1.839 RESID 32 (I): H 8.019 8.019 7.490 0.529 RESID 33 (I): N 119.855 119.855 118.336 1.519 RESID 33 (I): CA 65.516 65.516 64.352 1.164 RESID 33 (I): H 8.157 8.157 7.545 0.612 RESID 34 (G): N 124.669 124.669 109.073 15.596 RESID 34 (G): CA 47.884 47.884 47.077 0.807 RESID 34 (G): H 8.605 8.605 7.959 0.646 RESID 35 (I): N 122.487 122.487 121.538 0.949 RESID 35 (I): CA 65.381 65.381 63.353 2.028 RESID 35 (I): H 8.350 8.350 7.253 1.097 RESID 36 (L): N 120.690 120.690 120.997 -0.307 RESID 36 (L): CA 58.734 58.734 58.078 0.656 RESID 36 (L): H 8.327 8.327 7.225 1.102 RESID 37 (H): N 118.892 118.892 116.961 1.931 RESID 37 (H): CA 60.995 60.995 57.818 3.177 RESID 37 (H): H 8.432 8.432 7.650 0.782 RESID 38 (F): N 120.754 120.754 120.714 0.040 RESID 38 (F): CA 61.655 61.655 61.579 0.076 RESID 38 (F): H 8.415 8.415 7.365 1.050 RESID 39 (I): N 122.487 122.487 119.100 3.387 RESID 39 (I): CA 65.947 65.947 64.451 1.496 RESID 39 (I): H 8.747 8.747 7.756 0.991 RESID 40 (A): N 122.808 122.808 122.635 0.173 RESID 40 (A): CA 55.966 55.966 54.728 1.238 RESID 40 (A): H 8.346 8.346 7.647 0.699 RESID 41 (W): N 120.625 120.625 120.396 0.229 RESID 41 (W): CA 61.305 61.305 61.030 0.275 RESID 41 (W): H 8.719 8.719 8.620 0.099 RESID 42 (T): N 117.352 117.352 110.836 6.516 RESID 42 (T): CA 67.884 67.884 65.158 2.726 RESID 42 (T): H 8.170 8.170 7.403 0.767 RESID 43 (I): N 120.946 120.946 122.638 -1.692 RESID 43 (I): CA 65.151 65.151 64.481 0.670 RESID 43 (I): H 8.181 8.181 8.362 -0.181 RESID 44 (G): N 123.707 123.707 106.913 16.794 RESID 44 (G): CA 47.047 47.047 47.062 -0.014 RESID 44 (G): H 7.902 7.902 8.226 -0.324 RESID 45 (H): N 120.497 120.497 122.633 -2.136 RESID 45 (H): CA 59.277 59.277 58.059 1.218 RESID 45 (H): H 7.578 7.578 7.524 0.054 RESID 46 (L): N 120.176 120.176 118.689 1.487 RESID 46 (L): CA 57.298 57.298 58.308 -1.010 RESID 46 (L): H 7.998 7.998 8.180 -0.182 RESID 47 (N): N 116.774 116.774 116.761 0.013 RESID 47 (N): CA 54.811 54.811 55.854 -1.043 RESID 47 (N): H 8.039 8.039 7.842 0.197 RESID 48 (Q): N 118.571 118.571 117.669 0.902 RESID 48 (Q): CA 56.841 56.841 55.448 1.393 RESID 48 (Q): H 7.618 7.618 7.725 -0.107 RESID 49 (I): N 119.919 119.919 117.516 2.403 RESID 49 (I): CA 62.271 62.271 63.433 -1.162 RESID 49 (I): H 7.565 7.565 8.616 -1.051 RESID 50 (K): N 124.477 124.477 119.251 5.226 RESID 50 (K): CA 56.675 56.675 57.664 -0.989 RESID 50 (K): H 7.976 7.976 7.526 0.450 N HA C CA CB H RESID 26 (L): -3.288 ----- ----- 0.159 ----- 0.363 RESID 27 (V): 2.499 ----- ----- 1.299 ----- -0.097 RESID 28 (V): 3.060 ----- ----- 1.625 ----- 0.165 RESID 29 (A): -0.362 ----- ----- 0.682 ----- 0.283 RESID 30 (A): -0.415 ----- ----- 0.939 ----- 0.657 RESID 31 (S): 0.372 ----- ----- 1.564 ----- 0.258 RESID 32 (I): 1.189 ----- ----- 1.839 ----- 0.529 RESID 33 (I): 1.519 ----- ----- 1.164 ----- 0.612 RESID 34 (G): 15.596 ----- ----- 0.807 ----- 0.646 RESID 35 (I): 0.949 ----- ----- 2.028 ----- 1.097 RESID 36 (L): -0.307 ----- ----- 0.656 ----- 1.102 RESID 37 (H): 1.931 ----- ----- 3.177 ----- 0.782 RESID 38 (F): 0.040 ----- ----- 0.076 ----- 1.050 RESID 39 (I): 3.387 ----- ----- 1.496 ----- 0.991 RESID 40 (A): 0.173 ----- ----- 1.238 ----- 0.699 RESID 41 (W): 0.229 ----- ----- 0.275 ----- 0.099 RESID 42 (T): 6.516 ----- ----- 2.726 ----- 0.767 RESID 43 (I): -1.692 ----- ----- 0.670 ----- -0.181 RESID 44 (G): 16.794 ----- ----- -0.014 ----- -0.324 RESID 45 (H): -2.136 ----- ----- 1.218 ----- 0.054 RESID 46 (L): 1.487 ----- ----- -1.010 ----- -0.182 RESID 47 (N): 0.013 ----- ----- -1.043 ----- 0.197 RESID 48 (Q): 0.902 ----- ----- 1.393 ----- -0.107 RESID 49 (I): 2.403 ----- ----- -1.162 ----- -1.051 RESID 50 (K): 5.226 ----- ----- -0.989 ----- 0.450 DATA CS_STAT_INFO N RMS: 5.090 ppm Count: 26 Average Difference: -2.308 +/- 4.626 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 26 Average Difference: -0.763 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 26 Average Difference: -0.340 +/- 0.512 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 123.358 2.146 RESID 24 (D): CA 52.959 52.959 54.047 -1.088 RESID 24 (D): H 8.265 8.265 8.385 -0.120 RESID 26 (L): N 118.379 118.379 121.857 -3.478 RESID 26 (L): CA 58.074 58.074 57.860 0.214 RESID 26 (L): H 8.246 8.246 7.838 0.408 RESID 27 (V): N 120.561 120.561 117.970 2.591 RESID 27 (V): CA 66.481 66.481 65.324 1.157 RESID 27 (V): H 7.460 7.460 7.532 -0.072 RESID 28 (V): N 122.487 122.487 120.067 2.420 RESID 28 (V): CA 67.192 67.192 65.864 1.328 RESID 28 (V): H 7.978 7.978 7.900 0.078 RESID 29 (A): N 121.460 121.460 121.508 -0.048 RESID 29 (A): CA 55.864 55.864 55.129 0.735 RESID 29 (A): H 8.329 8.329 7.869 0.460 RESID 30 (A): N 118.764 118.764 119.009 -0.245 RESID 30 (A): CA 55.585 55.585 54.523 1.062 RESID 30 (A): H 8.362 8.362 7.838 0.524 RESID 31 (S): N 114.848 114.848 115.501 -0.653 RESID 31 (S): CA 63.128 63.128 61.189 1.939 RESID 31 (S): H 8.081 8.081 7.754 0.327 RESID 32 (I): N 122.166 122.166 121.028 1.138 RESID 32 (I): CA 65.406 65.406 63.672 1.734 RESID 32 (I): H 8.019 8.019 7.652 0.367 RESID 33 (I): N 119.855 119.855 118.584 1.271 RESID 33 (I): CA 65.516 65.516 64.434 1.082 RESID 33 (I): H 8.157 8.157 7.524 0.633 RESID 34 (G): N 124.669 124.669 109.107 15.562 RESID 34 (G): CA 47.884 47.884 47.117 0.767 RESID 34 (G): H 8.605 8.605 8.142 0.463 RESID 35 (I): N 122.487 122.487 121.539 0.948 RESID 35 (I): CA 65.381 65.381 63.950 1.431 RESID 35 (I): H 8.350 8.350 7.225 1.125 RESID 36 (L): N 120.690 120.690 121.406 -0.716 RESID 36 (L): CA 58.734 58.734 58.060 0.674 RESID 36 (L): H 8.327 8.327 7.271 1.056 RESID 37 (H): N 118.892 118.892 116.982 1.910 RESID 37 (H): CA 60.995 60.995 57.954 3.041 RESID 37 (H): H 8.432 8.432 7.702 0.730 RESID 38 (F): N 120.754 120.754 120.773 -0.019 RESID 38 (F): CA 61.655 61.655 61.631 0.024 RESID 38 (F): H 8.415 8.415 7.318 1.097 RESID 39 (I): N 122.487 122.487 118.974 3.513 RESID 39 (I): CA 65.947 65.947 64.212 1.735 RESID 39 (I): H 8.747 8.747 7.682 1.065 RESID 40 (A): N 122.808 122.808 122.171 0.637 RESID 40 (A): CA 55.966 55.966 54.573 1.393 RESID 40 (A): H 8.346 8.346 7.498 0.848 RESID 41 (W): N 120.625 120.625 120.361 0.264 RESID 41 (W): CA 61.305 61.305 60.986 0.319 RESID 41 (W): H 8.719 8.719 8.765 -0.046 RESID 42 (T): N 117.352 117.352 111.250 6.102 RESID 42 (T): CA 67.884 67.884 65.449 2.435 RESID 42 (T): H 8.170 8.170 7.365 0.805 RESID 43 (I): N 120.946 120.946 122.773 -1.827 RESID 43 (I): CA 65.151 65.151 62.321 2.830 RESID 43 (I): H 8.181 8.181 8.373 -0.192 RESID 44 (G): N 123.707 123.707 106.761 16.946 RESID 44 (G): CA 47.047 47.047 47.224 -0.176 RESID 44 (G): H 7.902 7.902 8.105 -0.203 RESID 45 (H): N 120.497 120.497 123.090 -2.593 RESID 45 (H): CA 59.277 59.277 58.084 1.192 RESID 45 (H): H 7.578 7.578 7.578 -0.000 RESID 46 (L): N 120.176 120.176 118.526 1.650 RESID 46 (L): CA 57.298 57.298 57.836 -0.538 RESID 46 (L): H 7.998 7.998 8.122 -0.124 RESID 47 (N): N 116.774 116.774 116.830 -0.056 RESID 47 (N): CA 54.811 54.811 55.575 -0.764 RESID 47 (N): H 8.039 8.039 7.933 0.106 RESID 48 (Q): N 118.571 118.571 120.069 -1.498 RESID 48 (Q): CA 56.841 56.841 54.767 2.074 RESID 48 (Q): H 7.618 7.618 7.779 -0.162 RESID 49 (I): N 119.919 119.919 117.254 2.665 RESID 49 (I): CA 62.271 62.271 60.356 1.915 RESID 49 (I): H 7.565 7.565 7.596 -0.031 RESID 50 (K): N 124.477 124.477 122.365 2.112 RESID 50 (K): CA 56.675 56.675 58.955 -2.280 RESID 50 (K): H 7.976 7.976 8.473 -0.497 N HA C CA CB H RESID 26 (L): -3.478 ----- ----- 0.214 ----- 0.408 RESID 27 (V): 2.591 ----- ----- 1.157 ----- -0.072 RESID 28 (V): 2.420 ----- ----- 1.328 ----- 0.078 RESID 29 (A): -0.048 ----- ----- 0.735 ----- 0.460 RESID 30 (A): -0.245 ----- ----- 1.062 ----- 0.524 RESID 31 (S): -0.653 ----- ----- 1.939 ----- 0.327 RESID 32 (I): 1.138 ----- ----- 1.734 ----- 0.367 RESID 33 (I): 1.271 ----- ----- 1.082 ----- 0.633 RESID 34 (G): 15.562 ----- ----- 0.767 ----- 0.463 RESID 35 (I): 0.948 ----- ----- 1.431 ----- 1.125 RESID 36 (L): -0.716 ----- ----- 0.674 ----- 1.056 RESID 37 (H): 1.910 ----- ----- 3.041 ----- 0.730 RESID 38 (F): -0.019 ----- ----- 0.024 ----- 1.097 RESID 39 (I): 3.513 ----- ----- 1.735 ----- 1.065 RESID 40 (A): 0.637 ----- ----- 1.393 ----- 0.848 RESID 41 (W): 0.264 ----- ----- 0.319 ----- -0.046 RESID 42 (T): 6.102 ----- ----- 2.435 ----- 0.805 RESID 43 (I): -1.827 ----- ----- 2.830 ----- -0.192 RESID 44 (G): 16.946 ----- ----- -0.176 ----- -0.203 RESID 45 (H): -2.593 ----- ----- 1.192 ----- -0.000 RESID 46 (L): 1.650 ----- ----- -0.538 ----- -0.124 RESID 47 (N): -0.056 ----- ----- -0.764 ----- 0.106 RESID 48 (Q): -1.498 ----- ----- 2.074 ----- -0.162 RESID 49 (I): 2.665 ----- ----- 1.915 ----- -0.031 RESID 50 (K): 2.112 ----- ----- -2.280 ----- -0.497 DATA CS_STAT_INFO N RMS: 4.976 ppm Count: 26 Average Difference: -1.952 +/- 4.668 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 26 Average Difference: -0.932 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 26 Average Difference: -0.332 +/- 0.476 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.980 2.524 RESID 24 (D): CA 52.959 52.959 54.045 -1.086 RESID 24 (D): H 8.265 8.265 8.410 -0.145 RESID 26 (L): N 118.379 118.379 121.595 -3.216 RESID 26 (L): CA 58.074 58.074 57.953 0.122 RESID 26 (L): H 8.246 8.246 7.942 0.304 RESID 27 (V): N 120.561 120.561 117.800 2.761 RESID 27 (V): CA 66.481 66.481 65.064 1.417 RESID 27 (V): H 7.460 7.460 7.680 -0.220 RESID 28 (V): N 122.487 122.487 119.685 2.802 RESID 28 (V): CA 67.192 67.192 65.860 1.332 RESID 28 (V): H 7.978 7.978 7.737 0.241 RESID 29 (A): N 121.460 121.460 122.525 -1.065 RESID 29 (A): CA 55.864 55.864 55.273 0.591 RESID 29 (A): H 8.329 8.329 8.004 0.325 RESID 30 (A): N 118.764 118.764 118.739 0.025 RESID 30 (A): CA 55.585 55.585 54.507 1.078 RESID 30 (A): H 8.362 8.362 7.915 0.447 RESID 31 (S): N 114.848 114.848 115.060 -0.212 RESID 31 (S): CA 63.128 63.128 61.335 1.793 RESID 31 (S): H 8.081 8.081 7.886 0.195 RESID 32 (I): N 122.166 122.166 121.084 1.082 RESID 32 (I): CA 65.406 65.406 63.613 1.793 RESID 32 (I): H 8.019 8.019 7.554 0.465 RESID 33 (I): N 119.855 119.855 118.462 1.393 RESID 33 (I): CA 65.516 65.516 64.357 1.159 RESID 33 (I): H 8.157 8.157 7.565 0.592 RESID 34 (G): N 124.669 124.669 109.259 15.410 RESID 34 (G): CA 47.884 47.884 47.106 0.778 RESID 34 (G): H 8.605 8.605 8.177 0.428 RESID 35 (I): N 122.487 122.487 121.719 0.768 RESID 35 (I): CA 65.381 65.381 63.439 1.942 RESID 35 (I): H 8.350 8.350 7.292 1.058 RESID 36 (L): N 120.690 120.690 121.281 -0.591 RESID 36 (L): CA 58.734 58.734 58.162 0.572 RESID 36 (L): H 8.327 8.327 7.383 0.944 RESID 37 (H): N 118.892 118.892 117.068 1.824 RESID 37 (H): CA 60.995 60.995 57.995 3.000 RESID 37 (H): H 8.432 8.432 7.717 0.715 RESID 38 (F): N 120.754 120.754 121.145 -0.391 RESID 38 (F): CA 61.655 61.655 61.371 0.284 RESID 38 (F): H 8.415 8.415 7.236 1.179 RESID 39 (I): N 122.487 122.487 119.010 3.477 RESID 39 (I): CA 65.947 65.947 64.539 1.408 RESID 39 (I): H 8.747 8.747 7.577 1.170 RESID 40 (A): N 122.808 122.808 122.546 0.262 RESID 40 (A): CA 55.966 55.966 54.634 1.332 RESID 40 (A): H 8.346 8.346 7.613 0.733 RESID 41 (W): N 120.625 120.625 120.455 0.170 RESID 41 (W): CA 61.305 61.305 60.989 0.316 RESID 41 (W): H 8.719 8.719 8.501 0.218 RESID 42 (T): N 117.352 117.352 110.911 6.441 RESID 42 (T): CA 67.884 67.884 65.225 2.659 RESID 42 (T): H 8.170 8.170 7.357 0.813 RESID 43 (I): N 120.946 120.946 122.688 -1.742 RESID 43 (I): CA 65.151 65.151 64.300 0.851 RESID 43 (I): H 8.181 8.181 8.419 -0.238 RESID 44 (G): N 123.707 123.707 107.046 16.661 RESID 44 (G): CA 47.047 47.047 47.035 0.012 RESID 44 (G): H 7.902 7.902 8.201 -0.299 RESID 45 (H): N 120.497 120.497 122.629 -2.132 RESID 45 (H): CA 59.277 59.277 58.264 1.012 RESID 45 (H): H 7.578 7.578 7.562 0.016 RESID 46 (L): N 120.176 120.176 120.007 0.169 RESID 46 (L): CA 57.298 57.298 58.389 -1.091 RESID 46 (L): H 7.998 7.998 8.595 -0.597 RESID 47 (N): N 116.774 116.774 116.306 0.468 RESID 47 (N): CA 54.811 54.811 55.648 -0.837 RESID 47 (N): H 8.039 8.039 7.905 0.134 RESID 48 (Q): N 118.571 118.571 118.849 -0.278 RESID 48 (Q): CA 56.841 56.841 57.856 -1.016 RESID 48 (Q): H 7.618 7.618 7.504 0.114 RESID 49 (I): N 119.919 119.919 119.210 0.709 RESID 49 (I): CA 62.271 62.271 62.457 -0.186 RESID 49 (I): H 7.565 7.565 7.584 -0.019 RESID 50 (K): N 124.477 124.477 119.751 4.726 RESID 50 (K): CA 56.675 56.675 57.151 -0.476 RESID 50 (K): H 7.976 7.976 7.918 0.058 N HA C CA CB H RESID 26 (L): -3.216 ----- ----- 0.122 ----- 0.304 RESID 27 (V): 2.761 ----- ----- 1.417 ----- -0.220 RESID 28 (V): 2.802 ----- ----- 1.332 ----- 0.241 RESID 29 (A): -1.065 ----- ----- 0.591 ----- 0.325 RESID 30 (A): 0.025 ----- ----- 1.078 ----- 0.447 RESID 31 (S): -0.212 ----- ----- 1.793 ----- 0.195 RESID 32 (I): 1.082 ----- ----- 1.793 ----- 0.465 RESID 33 (I): 1.393 ----- ----- 1.159 ----- 0.592 RESID 34 (G): 15.410 ----- ----- 0.778 ----- 0.428 RESID 35 (I): 0.768 ----- ----- 1.942 ----- 1.058 RESID 36 (L): -0.591 ----- ----- 0.572 ----- 0.944 RESID 37 (H): 1.824 ----- ----- 3.000 ----- 0.715 RESID 38 (F): -0.391 ----- ----- 0.284 ----- 1.179 RESID 39 (I): 3.477 ----- ----- 1.408 ----- 1.170 RESID 40 (A): 0.262 ----- ----- 1.332 ----- 0.733 RESID 41 (W): 0.170 ----- ----- 0.316 ----- 0.218 RESID 42 (T): 6.441 ----- ----- 2.659 ----- 0.813 RESID 43 (I): -1.742 ----- ----- 0.851 ----- -0.238 RESID 44 (G): 16.661 ----- ----- 0.012 ----- -0.299 RESID 45 (H): -2.132 ----- ----- 1.012 ----- 0.016 RESID 46 (L): 0.169 ----- ----- -1.091 ----- -0.597 RESID 47 (N): 0.468 ----- ----- -0.837 ----- 0.134 RESID 48 (Q): -0.278 ----- ----- -1.016 ----- 0.114 RESID 49 (I): 0.709 ----- ----- -0.186 ----- -0.019 RESID 50 (K): 4.726 ----- ----- -0.476 ----- 0.058 DATA CS_STAT_INFO N RMS: 4.963 ppm Count: 26 Average Difference: -2.002 +/- 4.631 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 26 Average Difference: -0.721 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 26 Average Difference: -0.332 +/- 0.470 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.366 3.138 RESID 24 (D): CA 52.959 52.959 53.900 -0.941 RESID 24 (D): H 8.265 8.265 8.370 -0.105 RESID 26 (L): N 118.379 118.379 121.751 -3.372 RESID 26 (L): CA 58.074 58.074 57.886 0.188 RESID 26 (L): H 8.246 8.246 7.942 0.304 RESID 27 (V): N 120.561 120.561 117.906 2.655 RESID 27 (V): CA 66.481 66.481 64.958 1.523 RESID 27 (V): H 7.460 7.460 7.624 -0.164 RESID 28 (V): N 122.487 122.487 119.329 3.158 RESID 28 (V): CA 67.192 67.192 65.349 1.843 RESID 28 (V): H 7.978 7.978 7.838 0.140 RESID 29 (A): N 121.460 121.460 122.900 -1.440 RESID 29 (A): CA 55.864 55.864 55.282 0.582 RESID 29 (A): H 8.329 8.329 8.100 0.229 RESID 30 (A): N 118.764 118.764 118.811 -0.047 RESID 30 (A): CA 55.585 55.585 54.658 0.927 RESID 30 (A): H 8.362 8.362 7.910 0.452 RESID 31 (S): N 114.848 114.848 114.778 0.070 RESID 31 (S): CA 63.128 63.128 61.288 1.840 RESID 31 (S): H 8.081 8.081 7.749 0.332 RESID 32 (I): N 122.166 122.166 119.923 2.243 RESID 32 (I): CA 65.406 65.406 63.205 2.201 RESID 32 (I): H 8.019 8.019 7.530 0.489 RESID 33 (I): N 119.855 119.855 118.434 1.421 RESID 33 (I): CA 65.516 65.516 64.430 1.085 RESID 33 (I): H 8.157 8.157 7.490 0.667 RESID 34 (G): N 124.669 124.669 108.632 16.037 RESID 34 (G): CA 47.884 47.884 47.008 0.876 RESID 34 (G): H 8.605 8.605 7.776 0.829 RESID 35 (I): N 122.487 122.487 121.499 0.988 RESID 35 (I): CA 65.381 65.381 63.776 1.605 RESID 35 (I): H 8.350 8.350 7.163 1.187 RESID 36 (L): N 120.690 120.690 121.384 -0.694 RESID 36 (L): CA 58.734 58.734 58.117 0.617 RESID 36 (L): H 8.327 8.327 7.266 1.061 RESID 37 (H): N 118.892 118.892 116.807 2.085 RESID 37 (H): CA 60.995 60.995 58.126 2.869 RESID 37 (H): H 8.432 8.432 7.648 0.784 RESID 38 (F): N 120.754 120.754 121.244 -0.490 RESID 38 (F): CA 61.655 61.655 61.480 0.175 RESID 38 (F): H 8.415 8.415 7.226 1.189 RESID 39 (I): N 122.487 122.487 116.018 6.469 RESID 39 (I): CA 65.947 65.947 64.469 1.478 RESID 39 (I): H 8.747 8.747 7.608 1.139 RESID 40 (A): N 122.808 122.808 122.783 0.025 RESID 40 (A): CA 55.966 55.966 54.611 1.355 RESID 40 (A): H 8.346 8.346 7.617 0.729 RESID 41 (W): N 120.625 120.625 120.082 0.543 RESID 41 (W): CA 61.305 61.305 60.871 0.434 RESID 41 (W): H 8.719 8.719 8.806 -0.087 RESID 42 (T): N 117.352 117.352 111.665 5.687 RESID 42 (T): CA 67.884 67.884 65.575 2.309 RESID 42 (T): H 8.170 8.170 7.472 0.698 RESID 43 (I): N 120.946 120.946 122.846 -1.900 RESID 43 (I): CA 65.151 65.151 64.584 0.567 RESID 43 (I): H 8.181 8.181 8.410 -0.229 RESID 44 (G): N 123.707 123.707 106.705 17.002 RESID 44 (G): CA 47.047 47.047 47.030 0.017 RESID 44 (G): H 7.902 7.902 8.335 -0.433 RESID 45 (H): N 120.497 120.497 123.185 -2.688 RESID 45 (H): CA 59.277 59.277 58.315 0.962 RESID 45 (H): H 7.578 7.578 7.558 0.020 RESID 46 (L): N 120.176 120.176 118.666 1.510 RESID 46 (L): CA 57.298 57.298 58.170 -0.872 RESID 46 (L): H 7.998 7.998 8.198 -0.200 RESID 47 (N): N 116.774 116.774 116.170 0.604 RESID 47 (N): CA 54.811 54.811 56.168 -1.357 RESID 47 (N): H 8.039 8.039 8.186 -0.147 RESID 48 (Q): N 118.571 118.571 119.630 -1.059 RESID 48 (Q): CA 56.841 56.841 58.549 -1.708 RESID 48 (Q): H 7.618 7.618 7.789 -0.171 RESID 49 (I): N 119.919 119.919 115.481 4.438 RESID 49 (I): CA 62.271 62.271 62.318 -0.047 RESID 49 (I): H 7.565 7.565 7.390 0.175 RESID 50 (K): N 124.477 124.477 119.805 4.672 RESID 50 (K): CA 56.675 56.675 56.196 0.479 RESID 50 (K): H 7.976 7.976 7.225 0.751 N HA C CA CB H RESID 26 (L): -3.372 ----- ----- 0.188 ----- 0.304 RESID 27 (V): 2.655 ----- ----- 1.523 ----- -0.164 RESID 28 (V): 3.158 ----- ----- 1.843 ----- 0.140 RESID 29 (A): -1.440 ----- ----- 0.582 ----- 0.229 RESID 30 (A): -0.047 ----- ----- 0.927 ----- 0.452 RESID 31 (S): 0.070 ----- ----- 1.840 ----- 0.332 RESID 32 (I): 2.243 ----- ----- 2.201 ----- 0.489 RESID 33 (I): 1.421 ----- ----- 1.085 ----- 0.667 RESID 34 (G): 16.037 ----- ----- 0.876 ----- 0.829 RESID 35 (I): 0.988 ----- ----- 1.605 ----- 1.187 RESID 36 (L): -0.694 ----- ----- 0.617 ----- 1.061 RESID 37 (H): 2.085 ----- ----- 2.869 ----- 0.784 RESID 38 (F): -0.490 ----- ----- 0.175 ----- 1.189 RESID 39 (I): 6.469 ----- ----- 1.478 ----- 1.139 RESID 40 (A): 0.025 ----- ----- 1.355 ----- 0.729 RESID 41 (W): 0.543 ----- ----- 0.434 ----- -0.087 RESID 42 (T): 5.687 ----- ----- 2.309 ----- 0.698 RESID 43 (I): -1.900 ----- ----- 0.567 ----- -0.229 RESID 44 (G): 17.002 ----- ----- 0.017 ----- -0.433 RESID 45 (H): -2.688 ----- ----- 0.962 ----- 0.020 RESID 46 (L): 1.510 ----- ----- -0.872 ----- -0.200 RESID 47 (N): 0.604 ----- ----- -1.357 ----- -0.147 RESID 48 (Q): -1.059 ----- ----- -1.708 ----- -0.171 RESID 49 (I): 4.438 ----- ----- -0.047 ----- 0.175 RESID 50 (K): 4.672 ----- ----- 0.479 ----- 0.751 DATA CS_STAT_INFO N RMS: 5.300 ppm Count: 26 Average Difference: -2.348 +/- 4.845 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 26 Average Difference: -0.731 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 26 Average Difference: -0.371 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 123.294 2.210 RESID 24 (D): CA 52.959 52.959 53.046 -0.087 RESID 24 (D): H 8.265 8.265 8.248 0.017 RESID 26 (L): N 118.379 118.379 122.603 -4.224 RESID 26 (L): CA 58.074 58.074 57.758 0.316 RESID 26 (L): H 8.246 8.246 7.994 0.252 RESID 27 (V): N 120.561 120.561 117.942 2.619 RESID 27 (V): CA 66.481 66.481 65.481 1.000 RESID 27 (V): H 7.460 7.460 8.053 -0.593 RESID 28 (V): N 122.487 122.487 119.278 3.209 RESID 28 (V): CA 67.192 67.192 65.492 1.700 RESID 28 (V): H 7.978 7.978 7.704 0.274 RESID 29 (A): N 121.460 121.460 121.614 -0.154 RESID 29 (A): CA 55.864 55.864 55.093 0.771 RESID 29 (A): H 8.329 8.329 7.868 0.461 RESID 30 (A): N 118.764 118.764 119.160 -0.396 RESID 30 (A): CA 55.585 55.585 54.554 1.030 RESID 30 (A): H 8.362 8.362 7.702 0.660 RESID 31 (S): N 114.848 114.848 115.026 -0.178 RESID 31 (S): CA 63.128 63.128 61.320 1.808 RESID 31 (S): H 8.081 8.081 7.852 0.229 RESID 32 (I): N 122.166 122.166 121.580 0.586 RESID 32 (I): CA 65.406 65.406 64.344 1.062 RESID 32 (I): H 8.019 8.019 7.452 0.567 RESID 33 (I): N 119.855 119.855 118.629 1.226 RESID 33 (I): CA 65.516 65.516 64.342 1.174 RESID 33 (I): H 8.157 8.157 7.670 0.487 RESID 34 (G): N 124.669 124.669 109.083 15.586 RESID 34 (G): CA 47.884 47.884 47.078 0.806 RESID 34 (G): H 8.605 8.605 8.109 0.496 RESID 35 (I): N 122.487 122.487 121.721 0.766 RESID 35 (I): CA 65.381 65.381 63.492 1.889 RESID 35 (I): H 8.350 8.350 7.242 1.108 RESID 36 (L): N 120.690 120.690 121.046 -0.356 RESID 36 (L): CA 58.734 58.734 58.444 0.290 RESID 36 (L): H 8.327 8.327 7.410 0.917 RESID 37 (H): N 118.892 118.892 116.994 1.898 RESID 37 (H): CA 60.995 60.995 57.946 3.049 RESID 37 (H): H 8.432 8.432 7.670 0.762 RESID 38 (F): N 120.754 120.754 121.274 -0.520 RESID 38 (F): CA 61.655 61.655 61.433 0.222 RESID 38 (F): H 8.415 8.415 7.241 1.174 RESID 39 (I): N 122.487 122.487 115.919 6.568 RESID 39 (I): CA 65.947 65.947 64.595 1.352 RESID 39 (I): H 8.747 8.747 7.505 1.242 RESID 40 (A): N 122.808 122.808 122.044 0.764 RESID 40 (A): CA 55.966 55.966 54.434 1.532 RESID 40 (A): H 8.346 8.346 7.463 0.883 RESID 41 (W): N 120.625 120.625 121.081 -0.456 RESID 41 (W): CA 61.305 61.305 60.794 0.511 RESID 41 (W): H 8.719 8.719 8.351 0.368 RESID 42 (T): N 117.352 117.352 112.207 5.145 RESID 42 (T): CA 67.884 67.884 65.853 2.031 RESID 42 (T): H 8.170 8.170 7.604 0.566 RESID 43 (I): N 120.946 120.946 122.936 -1.990 RESID 43 (I): CA 65.151 65.151 64.533 0.618 RESID 43 (I): H 8.181 8.181 7.999 0.182 RESID 44 (G): N 123.707 123.707 106.525 17.182 RESID 44 (G): CA 47.047 47.047 47.213 -0.166 RESID 44 (G): H 7.902 7.902 8.015 -0.113 RESID 45 (H): N 120.497 120.497 123.246 -2.749 RESID 45 (H): CA 59.277 59.277 58.279 0.998 RESID 45 (H): H 7.578 7.578 7.575 0.003 RESID 46 (L): N 120.176 120.176 119.674 0.502 RESID 46 (L): CA 57.298 57.298 58.102 -0.804 RESID 46 (L): H 7.998 7.998 8.162 -0.164 RESID 47 (N): N 116.774 116.774 116.625 0.149 RESID 47 (N): CA 54.811 54.811 55.949 -1.138 RESID 47 (N): H 8.039 8.039 8.114 -0.075 RESID 48 (Q): N 118.571 118.571 118.557 0.014 RESID 48 (Q): CA 56.841 56.841 57.749 -0.908 RESID 48 (Q): H 7.618 7.618 7.954 -0.336 RESID 49 (I): N 119.919 119.919 119.047 0.872 RESID 49 (I): CA 62.271 62.271 63.568 -1.297 RESID 49 (I): H 7.565 7.565 7.280 0.285 RESID 50 (K): N 124.477 124.477 117.575 6.902 RESID 50 (K): CA 56.675 56.675 57.143 -0.468 RESID 50 (K): H 7.976 7.976 7.356 0.620 N HA C CA CB H RESID 26 (L): -4.224 ----- ----- 0.316 ----- 0.252 RESID 27 (V): 2.619 ----- ----- 1.000 ----- -0.593 RESID 28 (V): 3.209 ----- ----- 1.700 ----- 0.274 RESID 29 (A): -0.154 ----- ----- 0.771 ----- 0.461 RESID 30 (A): -0.396 ----- ----- 1.030 ----- 0.660 RESID 31 (S): -0.178 ----- ----- 1.808 ----- 0.229 RESID 32 (I): 0.586 ----- ----- 1.062 ----- 0.567 RESID 33 (I): 1.226 ----- ----- 1.174 ----- 0.487 RESID 34 (G): 15.586 ----- ----- 0.806 ----- 0.496 RESID 35 (I): 0.766 ----- ----- 1.889 ----- 1.108 RESID 36 (L): -0.356 ----- ----- 0.290 ----- 0.917 RESID 37 (H): 1.898 ----- ----- 3.049 ----- 0.762 RESID 38 (F): -0.520 ----- ----- 0.222 ----- 1.174 RESID 39 (I): 6.568 ----- ----- 1.352 ----- 1.242 RESID 40 (A): 0.764 ----- ----- 1.532 ----- 0.883 RESID 41 (W): -0.456 ----- ----- 0.511 ----- 0.368 RESID 42 (T): 5.145 ----- ----- 2.031 ----- 0.566 RESID 43 (I): -1.990 ----- ----- 0.618 ----- 0.182 RESID 44 (G): 17.182 ----- ----- -0.166 ----- -0.113 RESID 45 (H): -2.749 ----- ----- 0.998 ----- 0.003 RESID 46 (L): 0.502 ----- ----- -0.804 ----- -0.164 RESID 47 (N): 0.149 ----- ----- -1.138 ----- -0.075 RESID 48 (Q): 0.014 ----- ----- -0.908 ----- -0.336 RESID 49 (I): 0.872 ----- ----- -1.297 ----- 0.285 RESID 50 (K): 6.902 ----- ----- -0.468 ----- 0.620 DATA CS_STAT_INFO N RMS: 5.245 ppm Count: 26 Average Difference: -2.122 +/- 4.892 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 26 Average Difference: -0.665 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 26 Average Difference: -0.395 +/- 0.465 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.672 2.832 RESID 24 (D): CA 52.959 52.959 53.948 -0.989 RESID 24 (D): H 8.265 8.265 8.181 0.084 RESID 26 (L): N 118.379 118.379 120.916 -2.537 RESID 26 (L): CA 58.074 58.074 57.746 0.328 RESID 26 (L): H 8.246 8.246 7.744 0.502 RESID 27 (V): N 120.561 120.561 117.901 2.660 RESID 27 (V): CA 66.481 66.481 65.352 1.129 RESID 27 (V): H 7.460 7.460 7.649 -0.189 RESID 28 (V): N 122.487 122.487 120.130 2.357 RESID 28 (V): CA 67.192 67.192 65.960 1.232 RESID 28 (V): H 7.978 7.978 8.073 -0.095 RESID 29 (A): N 121.460 121.460 120.900 0.560 RESID 29 (A): CA 55.864 55.864 54.813 1.051 RESID 29 (A): H 8.329 8.329 7.694 0.635 RESID 30 (A): N 118.764 118.764 119.764 -1.000 RESID 30 (A): CA 55.585 55.585 54.715 0.870 RESID 30 (A): H 8.362 8.362 7.656 0.706 RESID 31 (S): N 114.848 114.848 115.424 -0.576 RESID 31 (S): CA 63.128 63.128 61.573 1.555 RESID 31 (S): H 8.081 8.081 7.493 0.588 RESID 32 (I): N 122.166 122.166 120.994 1.172 RESID 32 (I): CA 65.406 65.406 64.701 0.705 RESID 32 (I): H 8.019 8.019 7.464 0.555 RESID 33 (I): N 119.855 119.855 117.867 1.988 RESID 33 (I): CA 65.516 65.516 64.168 1.348 RESID 33 (I): H 8.157 8.157 7.305 0.852 RESID 34 (G): N 124.669 124.669 109.136 15.533 RESID 34 (G): CA 47.884 47.884 47.185 0.699 RESID 34 (G): H 8.605 8.605 7.962 0.643 RESID 35 (I): N 122.487 122.487 119.232 3.255 RESID 35 (I): CA 65.381 65.381 62.983 2.398 RESID 35 (I): H 8.350 8.350 7.471 0.879 RESID 36 (L): N 120.690 120.690 121.569 -0.879 RESID 36 (L): CA 58.734 58.734 58.302 0.432 RESID 36 (L): H 8.327 8.327 7.357 0.970 RESID 37 (H): N 118.892 118.892 116.967 1.925 RESID 37 (H): CA 60.995 60.995 57.889 3.106 RESID 37 (H): H 8.432 8.432 7.697 0.735 RESID 38 (F): N 120.754 120.754 121.377 -0.623 RESID 38 (F): CA 61.655 61.655 61.392 0.263 RESID 38 (F): H 8.415 8.415 7.239 1.176 RESID 39 (I): N 122.487 122.487 116.089 6.398 RESID 39 (I): CA 65.947 65.947 64.614 1.333 RESID 39 (I): H 8.747 8.747 7.617 1.130 RESID 40 (A): N 122.808 122.808 122.589 0.219 RESID 40 (A): CA 55.966 55.966 54.298 1.668 RESID 40 (A): H 8.346 8.346 7.682 0.664 RESID 41 (W): N 120.625 120.625 121.133 -0.508 RESID 41 (W): CA 61.305 61.305 60.627 0.678 RESID 41 (W): H 8.719 8.719 8.163 0.556 RESID 42 (T): N 117.352 117.352 113.223 4.129 RESID 42 (T): CA 67.884 67.884 65.079 2.805 RESID 42 (T): H 8.170 8.170 7.423 0.747 RESID 43 (I): N 120.946 120.946 122.549 -1.603 RESID 43 (I): CA 65.151 65.151 63.685 1.466 RESID 43 (I): H 8.181 8.181 8.105 0.076 RESID 44 (G): N 123.707 123.707 106.725 16.982 RESID 44 (G): CA 47.047 47.047 47.207 -0.160 RESID 44 (G): H 7.902 7.902 8.179 -0.277 RESID 45 (H): N 120.497 120.497 123.394 -2.897 RESID 45 (H): CA 59.277 59.277 58.814 0.463 RESID 45 (H): H 7.578 7.578 7.740 -0.162 RESID 46 (L): N 120.176 120.176 118.946 1.230 RESID 46 (L): CA 57.298 57.298 58.067 -0.769 RESID 46 (L): H 7.998 7.998 8.369 -0.371 RESID 47 (N): N 116.774 116.774 116.901 -0.127 RESID 47 (N): CA 54.811 54.811 55.827 -1.016 RESID 47 (N): H 8.039 8.039 8.162 -0.123 RESID 48 (Q): N 118.571 118.571 118.020 0.551 RESID 48 (Q): CA 56.841 56.841 54.285 2.556 RESID 48 (Q): H 7.618 7.618 7.585 0.033 RESID 49 (I): N 119.919 119.919 117.560 2.359 RESID 49 (I): CA 62.271 62.271 63.099 -0.828 RESID 49 (I): H 7.565 7.565 7.455 0.110 RESID 50 (K): N 124.477 124.477 115.772 8.705 RESID 50 (K): CA 56.675 56.675 56.156 0.519 RESID 50 (K): H 7.976 7.976 7.974 0.002 N HA C CA CB H RESID 26 (L): -2.537 ----- ----- 0.328 ----- 0.502 RESID 27 (V): 2.660 ----- ----- 1.129 ----- -0.189 RESID 28 (V): 2.357 ----- ----- 1.232 ----- -0.095 RESID 29 (A): 0.560 ----- ----- 1.051 ----- 0.635 RESID 30 (A): -1.000 ----- ----- 0.870 ----- 0.706 RESID 31 (S): -0.576 ----- ----- 1.555 ----- 0.588 RESID 32 (I): 1.172 ----- ----- 0.705 ----- 0.555 RESID 33 (I): 1.988 ----- ----- 1.348 ----- 0.852 RESID 34 (G): 15.533 ----- ----- 0.699 ----- 0.643 RESID 35 (I): 3.255 ----- ----- 2.398 ----- 0.879 RESID 36 (L): -0.879 ----- ----- 0.432 ----- 0.970 RESID 37 (H): 1.925 ----- ----- 3.106 ----- 0.735 RESID 38 (F): -0.623 ----- ----- 0.263 ----- 1.176 RESID 39 (I): 6.398 ----- ----- 1.333 ----- 1.130 RESID 40 (A): 0.219 ----- ----- 1.668 ----- 0.664 RESID 41 (W): -0.508 ----- ----- 0.678 ----- 0.556 RESID 42 (T): 4.129 ----- ----- 2.805 ----- 0.747 RESID 43 (I): -1.603 ----- ----- 1.466 ----- 0.076 RESID 44 (G): 16.982 ----- ----- -0.160 ----- -0.277 RESID 45 (H): -2.897 ----- ----- 0.463 ----- -0.162 RESID 46 (L): 1.230 ----- ----- -0.769 ----- -0.371 RESID 47 (N): -0.127 ----- ----- -1.016 ----- -0.123 RESID 48 (Q): 0.551 ----- ----- 2.556 ----- 0.033 RESID 49 (I): 2.359 ----- ----- -0.828 ----- 0.110 RESID 50 (K): 8.705 ----- ----- 0.519 ----- 0.002 DATA CS_STAT_INFO N RMS: 5.305 ppm Count: 26 Average Difference: -2.389 +/- 4.830 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 26 Average Difference: -0.879 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 26 Average Difference: -0.401 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 121.943 3.561 RESID 24 (D): CA 52.959 52.959 53.824 -0.865 RESID 24 (D): H 8.265 8.265 8.121 0.144 RESID 26 (L): N 118.379 118.379 122.289 -3.910 RESID 26 (L): CA 58.074 58.074 57.642 0.432 RESID 26 (L): H 8.246 8.246 7.825 0.421 RESID 27 (V): N 120.561 120.561 118.467 2.094 RESID 27 (V): CA 66.481 66.481 65.117 1.364 RESID 27 (V): H 7.460 7.460 7.538 -0.078 RESID 28 (V): N 122.487 122.487 119.336 3.151 RESID 28 (V): CA 67.192 67.192 65.479 1.713 RESID 28 (V): H 7.978 7.978 7.993 -0.015 RESID 29 (A): N 121.460 121.460 121.457 0.003 RESID 29 (A): CA 55.864 55.864 55.172 0.692 RESID 29 (A): H 8.329 8.329 7.775 0.554 RESID 30 (A): N 118.764 118.764 119.007 -0.243 RESID 30 (A): CA 55.585 55.585 54.631 0.954 RESID 30 (A): H 8.362 8.362 7.587 0.775 RESID 31 (S): N 114.848 114.848 115.196 -0.348 RESID 31 (S): CA 63.128 63.128 61.067 2.061 RESID 31 (S): H 8.081 8.081 7.682 0.399 RESID 32 (I): N 122.166 122.166 121.601 0.565 RESID 32 (I): CA 65.406 65.406 64.970 0.436 RESID 32 (I): H 8.019 8.019 7.520 0.499 RESID 33 (I): N 119.855 119.855 118.233 1.622 RESID 33 (I): CA 65.516 65.516 64.083 1.433 RESID 33 (I): H 8.157 8.157 7.456 0.701 RESID 34 (G): N 124.669 124.669 108.996 15.673 RESID 34 (G): CA 47.884 47.884 46.895 0.989 RESID 34 (G): H 8.605 8.605 8.022 0.583 RESID 35 (I): N 122.487 122.487 121.964 0.523 RESID 35 (I): CA 65.381 65.381 64.000 1.381 RESID 35 (I): H 8.350 8.350 7.298 1.052 RESID 36 (L): N 120.690 120.690 120.565 0.125 RESID 36 (L): CA 58.734 58.734 58.209 0.525 RESID 36 (L): H 8.327 8.327 7.370 0.957 RESID 37 (H): N 118.892 118.892 116.689 2.203 RESID 37 (H): CA 60.995 60.995 57.850 3.144 RESID 37 (H): H 8.432 8.432 7.638 0.794 RESID 38 (F): N 120.754 120.754 121.180 -0.426 RESID 38 (F): CA 61.655 61.655 61.471 0.184 RESID 38 (F): H 8.415 8.415 7.351 1.064 RESID 39 (I): N 122.487 122.487 119.165 3.322 RESID 39 (I): CA 65.947 65.947 64.668 1.279 RESID 39 (I): H 8.747 8.747 7.602 1.145 RESID 40 (A): N 122.808 122.808 121.517 1.291 RESID 40 (A): CA 55.966 55.966 54.290 1.676 RESID 40 (A): H 8.346 8.346 7.620 0.727 RESID 41 (W): N 120.625 120.625 121.105 -0.480 RESID 41 (W): CA 61.305 61.305 60.328 0.978 RESID 41 (W): H 8.719 8.719 8.122 0.597 RESID 42 (T): N 117.352 117.352 113.213 4.139 RESID 42 (T): CA 67.884 67.884 65.791 2.093 RESID 42 (T): H 8.170 8.170 7.340 0.830 RESID 43 (I): N 120.946 120.946 122.045 -1.099 RESID 43 (I): CA 65.151 65.151 65.014 0.137 RESID 43 (I): H 8.181 8.181 7.548 0.633 RESID 44 (G): N 123.707 123.707 107.134 16.573 RESID 44 (G): CA 47.047 47.047 47.175 -0.128 RESID 44 (G): H 7.902 7.902 7.718 0.184 RESID 45 (H): N 120.497 120.497 121.914 -1.417 RESID 45 (H): CA 59.277 59.277 57.758 1.519 RESID 45 (H): H 7.578 7.578 7.283 0.295 RESID 46 (L): N 120.176 120.176 120.299 -0.123 RESID 46 (L): CA 57.298 57.298 58.478 -1.181 RESID 46 (L): H 7.998 7.998 8.627 -0.629 RESID 47 (N): N 116.774 116.774 116.648 0.126 RESID 47 (N): CA 54.811 54.811 56.428 -1.617 RESID 47 (N): H 8.039 8.039 8.009 0.030 RESID 48 (Q): N 118.571 118.571 118.076 0.495 RESID 48 (Q): CA 56.841 56.841 58.225 -1.384 RESID 48 (Q): H 7.618 7.618 7.754 -0.136 RESID 49 (I): N 119.919 119.919 117.527 2.392 RESID 49 (I): CA 62.271 62.271 63.917 -1.647 RESID 49 (I): H 7.565 7.565 7.892 -0.327 RESID 50 (K): N 124.477 124.477 121.033 3.444 RESID 50 (K): CA 56.675 56.675 57.902 -1.227 RESID 50 (K): H 7.976 7.976 8.000 -0.024 N HA C CA CB H RESID 26 (L): -3.910 ----- ----- 0.432 ----- 0.421 RESID 27 (V): 2.094 ----- ----- 1.364 ----- -0.078 RESID 28 (V): 3.151 ----- ----- 1.713 ----- -0.015 RESID 29 (A): 0.003 ----- ----- 0.692 ----- 0.554 RESID 30 (A): -0.243 ----- ----- 0.954 ----- 0.775 RESID 31 (S): -0.348 ----- ----- 2.061 ----- 0.399 RESID 32 (I): 0.565 ----- ----- 0.436 ----- 0.499 RESID 33 (I): 1.622 ----- ----- 1.433 ----- 0.701 RESID 34 (G): 15.673 ----- ----- 0.989 ----- 0.583 RESID 35 (I): 0.523 ----- ----- 1.381 ----- 1.052 RESID 36 (L): 0.125 ----- ----- 0.525 ----- 0.957 RESID 37 (H): 2.203 ----- ----- 3.144 ----- 0.794 RESID 38 (F): -0.426 ----- ----- 0.184 ----- 1.064 RESID 39 (I): 3.322 ----- ----- 1.279 ----- 1.145 RESID 40 (A): 1.291 ----- ----- 1.676 ----- 0.727 RESID 41 (W): -0.480 ----- ----- 0.978 ----- 0.597 RESID 42 (T): 4.139 ----- ----- 2.093 ----- 0.830 RESID 43 (I): -1.099 ----- ----- 0.137 ----- 0.633 RESID 44 (G): 16.573 ----- ----- -0.128 ----- 0.184 RESID 45 (H): -1.417 ----- ----- 1.519 ----- 0.295 RESID 46 (L): -0.123 ----- ----- -1.181 ----- -0.629 RESID 47 (N): 0.126 ----- ----- -1.617 ----- 0.030 RESID 48 (Q): 0.495 ----- ----- -1.384 ----- -0.136 RESID 49 (I): 2.392 ----- ----- -1.647 ----- -0.327 RESID 50 (K): 3.444 ----- ----- -1.227 ----- -0.024 DATA CS_STAT_INFO N RMS: 4.892 ppm Count: 26 Average Difference: -2.048 +/- 4.530 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 26 Average Difference: -0.575 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 26 Average Difference: -0.430 +/- 0.459 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 122.737 2.767 RESID 24 (D): CA 52.959 52.959 54.096 -1.137 RESID 24 (D): H 8.265 8.265 8.364 -0.099 RESID 26 (L): N 118.379 118.379 121.335 -2.956 RESID 26 (L): CA 58.074 58.074 57.937 0.138 RESID 26 (L): H 8.246 8.246 7.954 0.292 RESID 27 (V): N 120.561 120.561 117.771 2.790 RESID 27 (V): CA 66.481 66.481 65.120 1.361 RESID 27 (V): H 7.460 7.460 7.584 -0.124 RESID 28 (V): N 122.487 122.487 119.767 2.720 RESID 28 (V): CA 67.192 67.192 65.964 1.228 RESID 28 (V): H 7.978 7.978 7.610 0.368 RESID 29 (A): N 121.460 121.460 121.593 -0.133 RESID 29 (A): CA 55.864 55.864 55.287 0.577 RESID 29 (A): H 8.329 8.329 8.121 0.208 RESID 30 (A): N 118.764 118.764 118.912 -0.148 RESID 30 (A): CA 55.585 55.585 54.622 0.963 RESID 30 (A): H 8.362 8.362 7.750 0.612 RESID 31 (S): N 114.848 114.848 115.287 -0.439 RESID 31 (S): CA 63.128 63.128 61.415 1.713 RESID 31 (S): H 8.081 8.081 7.712 0.369 RESID 32 (I): N 122.166 122.166 118.546 3.620 RESID 32 (I): CA 65.406 65.406 64.438 0.968 RESID 32 (I): H 8.019 8.019 7.535 0.484 RESID 33 (I): N 119.855 119.855 119.334 0.521 RESID 33 (I): CA 65.516 65.516 64.033 1.483 RESID 33 (I): H 8.157 8.157 7.194 0.963 RESID 34 (G): N 124.669 124.669 108.613 16.056 RESID 34 (G): CA 47.884 47.884 47.421 0.463 RESID 34 (G): H 8.605 8.605 8.408 0.197 RESID 35 (I): N 122.487 122.487 121.840 0.647 RESID 35 (I): CA 65.381 65.381 61.892 3.489 RESID 35 (I): H 8.350 8.350 7.235 1.115 RESID 36 (L): N 120.690 120.690 121.235 -0.545 RESID 36 (L): CA 58.734 58.734 58.148 0.586 RESID 36 (L): H 8.327 8.327 7.335 0.992 RESID 37 (H): N 118.892 118.892 116.828 2.064 RESID 37 (H): CA 60.995 60.995 57.907 3.088 RESID 37 (H): H 8.432 8.432 7.731 0.701 RESID 38 (F): N 120.754 120.754 120.718 0.036 RESID 38 (F): CA 61.655 61.655 61.683 -0.028 RESID 38 (F): H 8.415 8.415 7.409 1.006 RESID 39 (I): N 122.487 122.487 117.250 5.237 RESID 39 (I): CA 65.947 65.947 64.163 1.784 RESID 39 (I): H 8.747 8.747 7.621 1.126 RESID 40 (A): N 122.808 122.808 122.672 0.136 RESID 40 (A): CA 55.966 55.966 54.377 1.589 RESID 40 (A): H 8.346 8.346 7.638 0.708 RESID 41 (W): N 120.625 120.625 120.426 0.199 RESID 41 (W): CA 61.305 61.305 60.719 0.585 RESID 41 (W): H 8.719 8.719 8.717 0.002 RESID 42 (T): N 117.352 117.352 115.551 1.801 RESID 42 (T): CA 67.884 67.884 65.527 2.357 RESID 42 (T): H 8.170 8.170 7.535 0.635 RESID 43 (I): N 120.946 120.946 121.051 -0.105 RESID 43 (I): CA 65.151 65.151 64.894 0.257 RESID 43 (I): H 8.181 8.181 8.514 -0.333 RESID 44 (G): N 123.707 123.707 107.126 16.581 RESID 44 (G): CA 47.047 47.047 47.094 -0.047 RESID 44 (G): H 7.902 7.902 7.938 -0.036 RESID 45 (H): N 120.497 120.497 121.664 -1.167 RESID 45 (H): CA 59.277 59.277 58.135 1.142 RESID 45 (H): H 7.578 7.578 7.638 -0.060 RESID 46 (L): N 120.176 120.176 118.294 1.882 RESID 46 (L): CA 57.298 57.298 58.004 -0.706 RESID 46 (L): H 7.998 7.998 8.509 -0.511 RESID 47 (N): N 116.774 116.774 115.368 1.406 RESID 47 (N): CA 54.811 54.811 54.906 -0.095 RESID 47 (N): H 8.039 8.039 7.698 0.341 RESID 48 (Q): N 118.571 118.571 120.031 -1.460 RESID 48 (Q): CA 56.841 56.841 55.072 1.769 RESID 48 (Q): H 7.618 7.618 7.668 -0.050 RESID 49 (I): N 119.919 119.919 118.891 1.028 RESID 49 (I): CA 62.271 62.271 58.896 3.375 RESID 49 (I): H 7.565 7.565 7.634 -0.069 RESID 50 (K): N 124.477 124.477 120.204 4.273 RESID 50 (K): CA 56.675 56.675 56.399 0.276 RESID 50 (K): H 7.976 7.976 8.252 -0.276 N HA C CA CB H RESID 26 (L): -2.956 ----- ----- 0.138 ----- 0.292 RESID 27 (V): 2.790 ----- ----- 1.361 ----- -0.124 RESID 28 (V): 2.720 ----- ----- 1.228 ----- 0.368 RESID 29 (A): -0.133 ----- ----- 0.577 ----- 0.208 RESID 30 (A): -0.148 ----- ----- 0.963 ----- 0.612 RESID 31 (S): -0.439 ----- ----- 1.713 ----- 0.369 RESID 32 (I): 3.620 ----- ----- 0.968 ----- 0.484 RESID 33 (I): 0.521 ----- ----- 1.483 ----- 0.963 RESID 34 (G): 16.056 ----- ----- 0.463 ----- 0.197 RESID 35 (I): 0.647 ----- ----- 3.489 ----- 1.115 RESID 36 (L): -0.545 ----- ----- 0.586 ----- 0.992 RESID 37 (H): 2.064 ----- ----- 3.088 ----- 0.701 RESID 38 (F): 0.036 ----- ----- -0.028 ----- 1.006 RESID 39 (I): 5.237 ----- ----- 1.784 ----- 1.126 RESID 40 (A): 0.136 ----- ----- 1.589 ----- 0.708 RESID 41 (W): 0.199 ----- ----- 0.585 ----- 0.002 RESID 42 (T): 1.801 ----- ----- 2.357 ----- 0.635 RESID 43 (I): -0.105 ----- ----- 0.257 ----- -0.333 RESID 44 (G): 16.581 ----- ----- -0.047 ----- -0.036 RESID 45 (H): -1.167 ----- ----- 1.142 ----- -0.060 RESID 46 (L): 1.882 ----- ----- -0.706 ----- -0.511 RESID 47 (N): 1.406 ----- ----- -0.095 ----- 0.341 RESID 48 (Q): -1.460 ----- ----- 1.769 ----- -0.050 RESID 49 (I): 1.028 ----- ----- 3.375 ----- -0.069 RESID 50 (K): 4.273 ----- ----- 0.276 ----- -0.276 DATA CS_STAT_INFO N RMS: 4.969 ppm Count: 26 Average Difference: -2.185 +/- 4.551 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 26 Average Difference: -1.045 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 26 Average Difference: -0.329 +/- 0.476 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.504 125.504 124.241 1.263 RESID 24 (D): CA 52.959 52.959 53.773 -0.814 RESID 24 (D): H 8.265 8.265 8.420 -0.155 RESID 26 (L): N 118.379 118.379 121.513 -3.134 RESID 26 (L): CA 58.074 58.074 57.851 0.223 RESID 26 (L): H 8.246 8.246 7.267 0.979 RESID 27 (V): N 120.561 120.561 118.867 1.694 RESID 27 (V): CA 66.481 66.481 65.453 1.028 RESID 27 (V): H 7.460 7.460 7.562 -0.102 RESID 28 (V): N 122.487 122.487 119.331 3.156 RESID 28 (V): CA 67.192 67.192 65.718 1.474 RESID 28 (V): H 7.978 7.978 7.948 0.030 RESID 29 (A): N 121.460 121.460 120.882 0.578 RESID 29 (A): CA 55.864 55.864 55.127 0.737 RESID 29 (A): H 8.329 8.329 7.829 0.500 RESID 30 (A): N 118.764 118.764 119.330 -0.566 RESID 30 (A): CA 55.585 55.585 54.684 0.901 RESID 30 (A): H 8.362 8.362 7.588 0.774 RESID 31 (S): N 114.848 114.848 114.833 0.015 RESID 31 (S): CA 63.128 63.128 61.627 1.501 RESID 31 (S): H 8.081 8.081 7.767 0.314 RESID 32 (I): N 122.166 122.166 120.610 1.556 RESID 32 (I): CA 65.406 65.406 64.603 0.803 RESID 32 (I): H 8.019 8.019 7.581 0.438 RESID 33 (I): N 119.855 119.855 118.114 1.741 RESID 33 (I): CA 65.516 65.516 64.269 1.247 RESID 33 (I): H 8.157 8.157 7.458 0.699 RESID 34 (G): N 124.669 124.669 109.159 15.510 RESID 34 (G): CA 47.884 47.884 46.925 0.959 RESID 34 (G): H 8.605 8.605 7.742 0.863 RESID 35 (I): N 122.487 122.487 122.134 0.353 RESID 35 (I): CA 65.381 65.381 64.073 1.308 RESID 35 (I): H 8.350 8.350 7.646 0.704 RESID 36 (L): N 120.690 120.690 121.321 -0.631 RESID 36 (L): CA 58.734 58.734 58.010 0.724 RESID 36 (L): H 8.327 8.327 7.439 0.888 RESID 37 (H): N 118.892 118.892 117.059 1.833 RESID 37 (H): CA 60.995 60.995 57.939 3.056 RESID 37 (H): H 8.432 8.432 7.728 0.704 RESID 38 (F): N 120.754 120.754 121.154 -0.400 RESID 38 (F): CA 61.655 61.655 61.463 0.192 RESID 38 (F): H 8.415 8.415 7.204 1.211 RESID 39 (I): N 122.487 122.487 119.141 3.346 RESID 39 (I): CA 65.947 65.947 64.634 1.313 RESID 39 (I): H 8.747 8.747 7.570 1.177 RESID 40 (A): N 122.808 122.808 121.562 1.246 RESID 40 (A): CA 55.966 55.966 54.347 1.619 RESID 40 (A): H 8.346 8.346 7.611 0.735 RESID 41 (W): N 120.625 120.625 121.149 -0.524 RESID 41 (W): CA 61.305 61.305 60.529 0.776 RESID 41 (W): H 8.719 8.719 8.390 0.329 RESID 42 (T): N 117.352 117.352 114.124 3.228 RESID 42 (T): CA 67.884 67.884 65.057 2.827 RESID 42 (T): H 8.170 8.170 7.456 0.714 RESID 43 (I): N 120.946 120.946 121.209 -0.263 RESID 43 (I): CA 65.151 65.151 63.190 1.961 RESID 43 (I): H 8.181 8.181 8.145 0.036 RESID 44 (G): N 123.707 123.707 107.087 16.620 RESID 44 (G): CA 47.047 47.047 47.121 -0.074 RESID 44 (G): H 7.902 7.902 8.204 -0.302 RESID 45 (H): N 120.497 120.497 122.807 -2.310 RESID 45 (H): CA 59.277 59.277 58.383 0.894 RESID 45 (H): H 7.578 7.578 7.492 0.086 RESID 46 (L): N 120.176 120.176 119.028 1.148 RESID 46 (L): CA 57.298 57.298 58.347 -1.049 RESID 46 (L): H 7.998 7.998 8.422 -0.424 RESID 47 (N): N 116.774 116.774 116.345 0.429 RESID 47 (N): CA 54.811 54.811 56.319 -1.508 RESID 47 (N): H 8.039 8.039 7.815 0.224 RESID 48 (Q): N 118.571 118.571 118.186 0.385 RESID 48 (Q): CA 56.841 56.841 58.038 -1.197 RESID 48 (Q): H 7.618 7.618 7.588 0.030 RESID 49 (I): N 119.919 119.919 112.749 7.170 RESID 49 (I): CA 62.271 62.271 63.082 -0.811 RESID 49 (I): H 7.565 7.565 7.407 0.158 RESID 50 (K): N 124.477 124.477 117.375 7.102 RESID 50 (K): CA 56.675 56.675 56.002 0.673 RESID 50 (K): H 7.976 7.976 7.424 0.552 N HA C CA CB H RESID 26 (L): -3.134 ----- ----- 0.223 ----- 0.979 RESID 27 (V): 1.694 ----- ----- 1.028 ----- -0.102 RESID 28 (V): 3.156 ----- ----- 1.474 ----- 0.030 RESID 29 (A): 0.578 ----- ----- 0.737 ----- 0.500 RESID 30 (A): -0.566 ----- ----- 0.901 ----- 0.774 RESID 31 (S): 0.015 ----- ----- 1.501 ----- 0.314 RESID 32 (I): 1.556 ----- ----- 0.803 ----- 0.438 RESID 33 (I): 1.741 ----- ----- 1.247 ----- 0.699 RESID 34 (G): 15.510 ----- ----- 0.959 ----- 0.863 RESID 35 (I): 0.353 ----- ----- 1.308 ----- 0.704 RESID 36 (L): -0.631 ----- ----- 0.724 ----- 0.888 RESID 37 (H): 1.833 ----- ----- 3.056 ----- 0.704 RESID 38 (F): -0.400 ----- ----- 0.192 ----- 1.211 RESID 39 (I): 3.346 ----- ----- 1.313 ----- 1.177 RESID 40 (A): 1.246 ----- ----- 1.619 ----- 0.735 RESID 41 (W): -0.524 ----- ----- 0.776 ----- 0.329 RESID 42 (T): 3.228 ----- ----- 2.827 ----- 0.714 RESID 43 (I): -0.263 ----- ----- 1.961 ----- 0.036 RESID 44 (G): 16.620 ----- ----- -0.074 ----- -0.302 RESID 45 (H): -2.310 ----- ----- 0.894 ----- 0.086 RESID 46 (L): 1.148 ----- ----- -1.049 ----- -0.424 RESID 47 (N): 0.429 ----- ----- -1.508 ----- 0.224 RESID 48 (Q): 0.385 ----- ----- -1.197 ----- 0.030 RESID 49 (I): 7.170 ----- ----- -0.811 ----- 0.158 RESID 50 (K): 7.102 ----- ----- 0.673 ----- 0.552 DATA CS_STAT_INFO N RMS: 5.127 ppm Count: 26 Average Difference: -2.329 +/- 4.658 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 26 Average Difference: -0.722 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 26 Average Difference: -0.429 +/- 0.448 ppm