For BMRB entry 19249: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 115.625 3.879 RESID 2 (S): HA 4.148 4.148 5.241 -1.093 RESID 2 (S): H 8.216 8.216 9.109 -0.893 RESID 3 (M): N 121.232 121.232 119.205 2.027 RESID 3 (M): HA 4.293 4.293 5.222 -0.929 RESID 3 (M): H 8.370 8.370 8.821 -0.451 RESID 4 (G): N 110.044 110.044 108.941 1.103 RESID 4 (G): H 8.509 8.509 8.512 -0.003 RESID 5 (K): N 121.232 121.232 122.972 -1.740 RESID 5 (K): HA 4.402 4.402 4.847 -0.445 RESID 5 (K): H 8.301 8.301 8.306 -0.005 RESID 6 (S): N 120.486 120.486 118.545 1.941 RESID 6 (S): HA 4.305 4.305 4.904 -0.599 RESID 6 (S): H 8.215 8.215 8.487 -0.272 RESID 7 (K): N 123.967 123.967 120.829 3.138 RESID 7 (K): HA 4.280 4.280 4.751 -0.471 RESID 7 (K): H 8.504 8.504 8.244 0.260 RESID 8 (E): N 122.475 122.475 119.861 2.614 RESID 8 (E): HA 4.323 4.323 4.452 -0.129 RESID 8 (E): H 8.386 8.386 8.594 -0.208 RESID 9 (I): N 123.504 123.504 121.090 2.414 RESID 9 (I): HA 4.390 4.390 4.341 0.049 RESID 9 (I): H 8.434 8.434 7.838 0.596 RESID 10 (S): N 117.254 117.254 119.079 -1.825 RESID 10 (S): HA 4.454 4.454 4.353 0.101 RESID 10 (S): H 8.440 8.440 8.656 -0.216 RESID 11 (Q): N 121.678 121.678 128.258 -6.580 RESID 11 (Q): HA 4.441 4.441 3.953 0.488 RESID 11 (Q): H 9.073 9.073 8.881 0.192 RESID 12 (D): N 118.249 118.249 120.100 -1.851 RESID 12 (D): HA 4.415 4.415 4.335 0.080 RESID 12 (D): H 8.509 8.509 8.209 0.300 RESID 13 (L): N 122.227 122.227 120.551 1.676 RESID 13 (L): HA 4.179 4.179 3.963 0.216 RESID 13 (L): H 7.739 7.739 7.516 0.223 RESID 14 (R): N 119.492 119.492 118.702 0.790 RESID 14 (R): HA 3.768 3.768 3.923 -0.155 RESID 14 (R): H 8.456 8.456 7.908 0.548 RESID 15 (K): N 117.503 117.503 118.841 -1.338 RESID 15 (K): HA 3.942 3.942 4.088 -0.146 RESID 15 (K): H 7.835 7.835 7.939 -0.104 RESID 16 (K): N 118.746 118.746 120.457 -1.711 RESID 16 (K): HA 4.139 4.139 3.952 0.187 RESID 16 (K): H 7.642 7.642 8.250 -0.608 RESID 17 (I): N 119.243 119.243 119.401 -0.158 RESID 17 (I): HA 3.430 3.430 3.567 -0.137 RESID 17 (I): H 8.349 8.349 8.136 0.213 RESID 18 (V): N 118.995 118.995 119.770 -0.775 RESID 18 (V): HA 3.286 3.286 3.495 -0.209 RESID 18 (V): H 7.910 7.910 7.276 0.634 RESID 19 (D): N 120.735 120.735 119.513 1.222 RESID 19 (D): HA 4.362 4.362 4.252 0.110 RESID 19 (D): H 8.654 8.654 7.996 0.658 RESID 20 (L): N 120.780 120.780 118.174 2.606 RESID 20 (L): HA 4.139 4.139 4.103 0.036 RESID 20 (L): H 8.343 8.343 8.244 0.099 RESID 21 (H): N 122.724 122.724 117.246 5.478 RESID 21 (H): HA 4.415 4.415 4.365 0.050 RESID 21 (H): H 8.670 8.670 7.317 1.353 RESID 22 (K): N 121.277 121.277 117.876 3.401 RESID 22 (K): HA 3.837 3.837 4.317 -0.480 RESID 22 (K): H 9.097 9.097 7.471 1.626 RESID 23 (S): N 111.785 111.785 113.835 -2.050 RESID 23 (S): HA 4.507 4.507 4.457 0.050 RESID 23 (S): H 7.658 7.658 7.556 0.102 RESID 24 (G): N 108.056 108.056 110.632 -2.576 RESID 24 (G): H 7.669 7.669 8.780 -1.111 RESID 25 (S): N 117.752 117.752 118.929 -1.177 RESID 25 (S): HA 4.520 4.520 4.439 0.081 RESID 25 (S): H 7.947 7.947 8.118 -0.171 RESID 26 (S): N 119.954 119.954 115.280 4.674 RESID 26 (S): H 8.749 8.749 8.166 0.583 RESID 27 (L): N 121.232 121.232 124.526 -3.294 RESID 27 (L): HA 4.540 4.540 4.200 0.340 RESID 27 (L): H 8.761 8.761 7.615 1.146 RESID 28 (G): N 105.556 105.556 107.026 -1.470 RESID 28 (G): H 8.843 8.843 8.772 0.071 RESID 29 (A): N 125.956 125.956 123.637 2.319 RESID 29 (A): HA 4.201 4.201 4.099 0.102 RESID 29 (A): H 7.996 7.996 7.498 0.498 RESID 30 (I): N 119.787 119.787 114.520 5.267 RESID 30 (I): HA 3.467 3.467 3.713 -0.246 RESID 30 (I): H 8.439 8.439 7.445 0.994 RESID 31 (S): N 112.282 112.282 115.945 -3.663 RESID 31 (S): HA 4.271 4.271 4.253 0.018 RESID 31 (S): H 8.017 8.017 8.298 -0.281 RESID 32 (K): N 118.497 118.497 122.571 -4.074 RESID 32 (K): HA 4.152 4.152 4.180 -0.028 RESID 32 (K): H 8.022 8.022 7.568 0.454 RESID 33 (R): N 118.746 118.746 118.676 0.070 RESID 33 (R): HA 4.126 4.126 4.138 -0.012 RESID 33 (R): H 8.226 8.226 7.709 0.517 RESID 34 (L): N 113.774 113.774 117.613 -3.839 RESID 34 (L): HA 4.403 4.403 4.381 0.022 RESID 34 (L): H 8.199 8.199 8.319 -0.120 RESID 35 (K): N 116.757 116.757 117.938 -1.181 RESID 35 (K): HA 3.995 3.995 4.048 -0.053 RESID 35 (K): H 7.776 7.776 7.446 0.330 RESID 36 (V): N 115.514 115.514 121.197 -5.683 RESID 36 (V): H 7.621 7.621 8.175 -0.554 RESID 37 (P): HA 3.986 3.986 4.598 -0.612 RESID 38 (R): N 127.231 127.231 123.143 4.088 RESID 38 (R): HA 4.425 4.425 3.943 0.482 RESID 38 (R): H 9.180 9.180 8.812 0.368 RESID 39 (S): N 112.531 112.531 113.181 -0.650 RESID 39 (S): HA 4.226 4.226 4.264 -0.038 RESID 39 (S): H 8.895 8.895 8.632 0.263 RESID 40 (S): N 118.995 118.995 118.866 0.129 RESID 40 (S): HA 4.481 4.481 4.352 0.129 RESID 40 (S): H 7.284 7.284 7.521 -0.237 RESID 41 (V): N 121.729 121.729 123.189 -1.460 RESID 41 (V): HA 3.411 3.411 3.831 -0.420 RESID 41 (V): H 7.717 7.717 7.969 -0.252 RESID 42 (Q): N 117.503 117.503 118.524 -1.021 RESID 42 (Q): HA 3.885 3.885 4.138 -0.253 RESID 42 (Q): H 8.718 8.718 8.698 0.020 RESID 43 (T): N 115.265 115.265 113.821 1.444 RESID 43 (T): HA 4.353 4.353 4.168 0.185 RESID 43 (T): H 7.819 7.819 7.829 -0.010 RESID 44 (I): N 121.978 121.978 119.319 2.659 RESID 44 (I): HA 3.758 3.758 4.134 -0.376 RESID 44 (I): H 7.761 7.761 7.773 -0.012 RESID 45 (V): N 118.992 118.992 118.331 0.661 RESID 45 (V): HA 3.499 3.499 3.850 -0.351 RESID 45 (V): H 8.447 8.447 8.020 0.427 RESID 46 (R): N 119.492 119.492 121.695 -2.203 RESID 46 (R): HA 4.014 4.014 4.034 -0.020 RESID 46 (R): H 8.247 8.247 7.526 0.721 RESID 47 (K): N 118.000 118.000 119.744 -1.744 RESID 47 (K): H 7.878 7.878 7.597 0.281 RESID 48 (Y): N 119.989 119.989 121.398 -1.409 RESID 48 (Y): HA 4.435 4.435 4.156 0.279 RESID 48 (Y): H 7.942 7.942 8.623 -0.681 RESID 49 (K): N 120.735 120.735 118.652 2.083 RESID 49 (K): HA 3.982 3.982 3.615 0.367 RESID 49 (K): H 8.135 8.135 8.136 -0.001 RESID 50 (H): N 118.000 118.000 119.357 -1.357 RESID 50 (H): HA 4.573 4.573 4.339 0.234 RESID 50 (H): H 8.081 8.081 8.006 0.075 RESID 51 (H): N 119.870 119.870 116.978 2.892 RESID 51 (H): HA 4.614 4.614 4.514 0.100 RESID 51 (H): H 8.361 8.361 8.689 -0.328 RESID 52 (G): N 109.796 109.796 105.514 4.282 RESID 52 (G): H 8.429 8.429 7.898 0.531 RESID 53 (T): N 113.525 113.525 114.449 -0.924 RESID 53 (T): HA 4.507 4.507 4.405 0.102 RESID 53 (T): H 8.151 8.151 7.267 0.884 RESID 54 (T): N 116.508 116.508 114.628 1.880 RESID 54 (T): HA 4.395 4.395 3.913 0.482 RESID 54 (T): H 8.295 8.295 8.751 -0.456 RESID 55 (Q): N 122.972 122.972 124.077 -1.105 RESID 55 (Q): HA 4.362 4.362 4.170 0.192 RESID 55 (Q): H 8.472 8.472 8.369 0.103 N HA C CA CB H RESID 3 (M): 2.027 -0.929 ----- ----- ----- -0.451 RESID 4 (G): 1.103 ----- ----- ----- ----- -0.003 RESID 5 (K): -1.740 -0.445 ----- ----- ----- -0.005 RESID 6 (S): 1.941 -0.599 ----- ----- ----- -0.272 RESID 7 (K): 3.138 -0.471 ----- ----- ----- 0.260 RESID 8 (E): 2.614 -0.129 ----- ----- ----- -0.208 RESID 9 (I): 2.414 0.049 ----- ----- ----- 0.596 RESID 10 (S): -1.825 0.101 ----- ----- ----- -0.216 RESID 11 (Q): -6.580 0.488 ----- ----- ----- 0.192 RESID 12 (D): -1.851 0.080 ----- ----- ----- 0.300 RESID 13 (L): 1.676 0.216 ----- ----- ----- 0.223 RESID 14 (R): 0.790 -0.155 ----- ----- ----- 0.548 RESID 15 (K): -1.338 -0.146 ----- ----- ----- -0.104 RESID 16 (K): -1.711 0.187 ----- ----- ----- -0.608 RESID 17 (I): -0.158 -0.137 ----- ----- ----- 0.213 RESID 18 (V): -0.775 -0.209 ----- ----- ----- 0.634 RESID 19 (D): 1.222 0.110 ----- ----- ----- 0.658 RESID 20 (L): 2.606 0.036 ----- ----- ----- 0.099 RESID 21 (H): 5.478 0.050 ----- ----- ----- 1.353 RESID 22 (K): 3.401 -0.480 ----- ----- ----- 1.626 RESID 23 (S): -2.050 0.050 ----- ----- ----- 0.102 RESID 24 (G): -2.576 ----- ----- ----- ----- -1.111 RESID 25 (S): -1.177 0.081 ----- ----- ----- -0.171 RESID 26 (S): 4.674 ----- ----- ----- ----- 0.583 RESID 27 (L): -3.294 0.340 ----- ----- ----- 1.146 RESID 28 (G): -1.470 ----- ----- ----- ----- 0.071 RESID 29 (A): 2.319 0.102 ----- ----- ----- 0.498 RESID 30 (I): 5.267 -0.246 ----- ----- ----- 0.994 RESID 31 (S): -3.663 0.018 ----- ----- ----- -0.281 RESID 32 (K): -4.074 -0.028 ----- ----- ----- 0.454 RESID 33 (R): 0.070 -0.012 ----- ----- ----- 0.517 RESID 34 (L): -3.839 0.022 ----- ----- ----- -0.120 RESID 35 (K): -1.181 -0.053 ----- ----- ----- 0.330 RESID 36 (V): -5.683 ----- ----- ----- ----- -0.554 RESID 37 (P): ----- -0.612 ----- ----- ----- ----- RESID 38 (R): 4.088 0.482 ----- ----- ----- 0.368 RESID 39 (S): -0.650 -0.038 ----- ----- ----- 0.263 RESID 40 (S): 0.129 0.129 ----- ----- ----- -0.237 RESID 41 (V): -1.460 -0.420 ----- ----- ----- -0.252 RESID 42 (Q): -1.021 -0.253 ----- ----- ----- 0.020 RESID 43 (T): 1.444 0.185 ----- ----- ----- -0.010 RESID 44 (I): 2.659 -0.376 ----- ----- ----- -0.012 RESID 45 (V): 0.661 -0.351 ----- ----- ----- 0.427 RESID 46 (R): -2.203 -0.020 ----- ----- ----- 0.721 RESID 47 (K): -1.744 ----- ----- ----- ----- 0.281 RESID 48 (Y): -1.409 0.279 ----- ----- ----- -0.681 RESID 49 (K): 2.083 0.367 ----- ----- ----- -0.001 RESID 50 (H): -1.357 0.234 ----- ----- ----- 0.075 RESID 51 (H): 2.892 0.100 ----- ----- ----- -0.328 RESID 52 (G): 4.282 ----- ----- ----- ----- 0.531 RESID 53 (T): -0.924 0.102 ----- ----- ----- 0.884 RESID 54 (T): 1.880 0.482 ----- ----- ----- -0.456 RESID 55 (Q): -1.105 0.192 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 53 Average Difference: -0.149 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 55 Average Difference: 0.004 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 53 Average Difference: -0.153 +/- 0.531 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 115.827 3.677 RESID 2 (S): HA 4.148 4.148 4.677 -0.529 RESID 2 (S): H 8.216 8.216 8.297 -0.081 RESID 3 (M): N 121.232 121.232 121.886 -0.654 RESID 3 (M): HA 4.293 4.293 4.562 -0.269 RESID 3 (M): H 8.370 8.370 8.463 -0.093 RESID 4 (G): N 110.044 110.044 113.892 -3.848 RESID 4 (G): H 8.509 8.509 8.660 -0.151 RESID 5 (K): N 121.232 121.232 122.092 -0.860 RESID 5 (K): HA 4.402 4.402 4.313 0.089 RESID 5 (K): H 8.301 8.301 7.935 0.366 RESID 6 (S): N 120.486 120.486 116.938 3.548 RESID 6 (S): HA 4.305 4.305 4.501 -0.196 RESID 6 (S): H 8.215 8.215 8.181 0.034 RESID 7 (K): N 123.967 123.967 125.224 -1.257 RESID 7 (K): HA 4.280 4.280 4.384 -0.104 RESID 7 (K): H 8.504 8.504 8.350 0.154 RESID 8 (E): N 122.475 122.475 124.356 -1.881 RESID 8 (E): HA 4.323 4.323 4.238 0.085 RESID 8 (E): H 8.386 8.386 8.572 -0.186 RESID 9 (I): N 123.504 123.504 126.278 -2.774 RESID 9 (I): HA 4.390 4.390 4.049 0.341 RESID 9 (I): H 8.434 8.434 8.553 -0.119 RESID 10 (S): N 117.254 117.254 123.224 -5.970 RESID 10 (S): HA 4.454 4.454 4.585 -0.131 RESID 10 (S): H 8.440 8.440 8.314 0.126 RESID 11 (Q): N 121.678 121.678 122.295 -0.617 RESID 11 (Q): HA 4.441 4.441 3.992 0.449 RESID 11 (Q): H 9.073 9.073 8.356 0.717 RESID 12 (D): N 118.249 118.249 118.451 -0.202 RESID 12 (D): HA 4.415 4.415 4.382 0.033 RESID 12 (D): H 8.509 8.509 8.713 -0.204 RESID 13 (L): N 122.227 122.227 120.847 1.380 RESID 13 (L): HA 4.179 4.179 4.096 0.083 RESID 13 (L): H 7.739 7.739 7.800 -0.061 RESID 14 (R): N 119.492 119.492 119.694 -0.202 RESID 14 (R): HA 3.768 3.768 3.868 -0.100 RESID 14 (R): H 8.456 8.456 8.721 -0.265 RESID 15 (K): N 117.503 117.503 118.021 -0.518 RESID 15 (K): HA 3.942 3.942 3.997 -0.055 RESID 15 (K): H 7.835 7.835 8.081 -0.246 RESID 16 (K): N 118.746 118.746 120.558 -1.812 RESID 16 (K): HA 4.139 4.139 4.125 0.014 RESID 16 (K): H 7.642 7.642 7.620 0.022 RESID 17 (I): N 119.243 119.243 120.548 -1.305 RESID 17 (I): HA 3.430 3.430 3.843 -0.413 RESID 17 (I): H 8.349 8.349 8.369 -0.020 RESID 18 (V): N 118.995 118.995 121.132 -2.137 RESID 18 (V): HA 3.286 3.286 3.501 -0.215 RESID 18 (V): H 7.910 7.910 7.984 -0.074 RESID 19 (D): N 120.735 120.735 119.686 1.049 RESID 19 (D): HA 4.362 4.362 4.426 -0.064 RESID 19 (D): H 8.654 8.654 7.638 1.016 RESID 20 (L): N 120.780 120.780 119.976 0.804 RESID 20 (L): HA 4.139 4.139 4.000 0.139 RESID 20 (L): H 8.343 8.343 8.005 0.338 RESID 21 (H): N 122.724 122.724 117.929 4.795 RESID 21 (H): HA 4.415 4.415 4.238 0.177 RESID 21 (H): H 8.670 8.670 8.128 0.542 RESID 22 (K): N 121.277 121.277 119.291 1.986 RESID 22 (K): HA 3.837 3.837 4.164 -0.327 RESID 22 (K): H 9.097 9.097 7.705 1.392 RESID 23 (S): N 111.785 111.785 113.436 -1.651 RESID 23 (S): HA 4.507 4.507 4.481 0.026 RESID 23 (S): H 7.658 7.658 7.671 -0.013 RESID 24 (G): N 108.056 108.056 110.033 -1.977 RESID 24 (G): H 7.669 7.669 8.261 -0.592 RESID 25 (S): N 117.752 117.752 118.507 -0.755 RESID 25 (S): HA 4.520 4.520 4.209 0.311 RESID 25 (S): H 7.947 7.947 8.054 -0.107 RESID 26 (S): N 119.954 119.954 116.992 2.962 RESID 26 (S): H 8.749 8.749 8.517 0.232 RESID 27 (L): N 121.232 121.232 122.733 -1.501 RESID 27 (L): HA 4.540 4.540 4.053 0.487 RESID 27 (L): H 8.761 8.761 7.594 1.167 RESID 28 (G): N 105.556 105.556 106.093 -0.537 RESID 28 (G): H 8.843 8.843 7.844 0.999 RESID 29 (A): N 125.956 125.956 124.970 0.986 RESID 29 (A): HA 4.201 4.201 3.988 0.213 RESID 29 (A): H 7.996 7.996 7.547 0.449 RESID 30 (I): N 119.787 119.787 114.357 5.430 RESID 30 (I): HA 3.467 3.467 3.728 -0.261 RESID 30 (I): H 8.439 8.439 7.497 0.942 RESID 31 (S): N 112.282 112.282 117.490 -5.208 RESID 31 (S): HA 4.271 4.271 4.088 0.183 RESID 31 (S): H 8.017 8.017 7.933 0.084 RESID 32 (K): N 118.497 118.497 120.991 -2.494 RESID 32 (K): HA 4.152 4.152 4.225 -0.073 RESID 32 (K): H 8.022 8.022 7.835 0.187 RESID 33 (R): N 118.746 118.746 119.456 -0.710 RESID 33 (R): HA 4.126 4.126 4.152 -0.026 RESID 33 (R): H 8.226 8.226 7.766 0.460 RESID 34 (L): N 113.774 113.774 113.532 0.242 RESID 34 (L): HA 4.403 4.403 4.528 -0.125 RESID 34 (L): H 8.199 8.199 7.989 0.210 RESID 35 (K): N 116.757 116.757 118.504 -1.747 RESID 35 (K): HA 3.995 3.995 4.170 -0.175 RESID 35 (K): H 7.776 7.776 7.607 0.169 RESID 36 (V): N 115.514 115.514 122.764 -7.250 RESID 36 (V): H 7.621 7.621 7.970 -0.349 RESID 37 (P): HA 3.986 3.986 4.478 -0.492 RESID 38 (R): N 127.231 127.231 126.661 0.570 RESID 38 (R): HA 4.425 4.425 3.944 0.481 RESID 38 (R): H 9.180 9.180 8.414 0.766 RESID 39 (S): N 112.531 112.531 113.930 -1.399 RESID 39 (S): HA 4.226 4.226 4.274 -0.048 RESID 39 (S): H 8.895 8.895 8.545 0.350 RESID 40 (S): N 118.995 118.995 117.349 1.646 RESID 40 (S): HA 4.481 4.481 4.376 0.105 RESID 40 (S): H 7.284 7.284 7.539 -0.255 RESID 41 (V): N 121.729 121.729 122.643 -0.914 RESID 41 (V): HA 3.411 3.411 3.623 -0.212 RESID 41 (V): H 7.717 7.717 7.938 -0.221 RESID 42 (Q): N 117.503 117.503 116.914 0.589 RESID 42 (Q): HA 3.885 3.885 4.046 -0.161 RESID 42 (Q): H 8.718 8.718 8.647 0.071 RESID 43 (T): N 115.265 115.265 115.929 -0.664 RESID 43 (T): HA 4.353 4.353 4.238 0.115 RESID 43 (T): H 7.819 7.819 7.431 0.388 RESID 44 (I): N 121.978 121.978 119.211 2.767 RESID 44 (I): HA 3.758 3.758 4.083 -0.325 RESID 44 (I): H 7.761 7.761 7.743 0.018 RESID 45 (V): N 118.992 118.992 118.343 0.649 RESID 45 (V): HA 3.499 3.499 3.781 -0.282 RESID 45 (V): H 8.447 8.447 8.555 -0.108 RESID 46 (R): N 119.492 119.492 120.384 -0.892 RESID 46 (R): HA 4.014 4.014 4.071 -0.057 RESID 46 (R): H 8.247 8.247 7.638 0.609 RESID 47 (K): N 118.000 118.000 119.851 -1.851 RESID 47 (K): H 7.878 7.878 7.535 0.343 RESID 48 (Y): N 119.989 119.989 120.535 -0.546 RESID 48 (Y): HA 4.435 4.435 4.286 0.149 RESID 48 (Y): H 7.942 7.942 8.415 -0.473 RESID 49 (K): N 120.735 120.735 118.512 2.223 RESID 49 (K): HA 3.982 3.982 3.520 0.462 RESID 49 (K): H 8.135 8.135 8.336 -0.201 RESID 50 (H): N 118.000 118.000 117.083 0.917 RESID 50 (H): HA 4.573 4.573 4.369 0.204 RESID 50 (H): H 8.081 8.081 7.613 0.468 RESID 51 (H): N 119.870 119.870 119.460 0.410 RESID 51 (H): HA 4.614 4.614 4.391 0.223 RESID 51 (H): H 8.361 8.361 7.958 0.403 RESID 52 (G): N 109.796 109.796 105.084 4.712 RESID 52 (G): H 8.429 8.429 8.164 0.265 RESID 53 (T): N 113.525 113.525 115.590 -2.065 RESID 53 (T): HA 4.507 4.507 4.286 0.221 RESID 53 (T): H 8.151 8.151 7.400 0.751 RESID 54 (T): N 116.508 116.508 113.433 3.075 RESID 54 (T): HA 4.395 4.395 4.403 -0.008 RESID 54 (T): H 8.295 8.295 7.336 0.959 RESID 55 (Q): N 122.972 122.972 120.125 2.847 RESID 55 (Q): HA 4.362 4.362 3.611 0.751 RESID 55 (Q): H 8.472 8.472 7.236 1.236 N HA C CA CB H RESID 3 (M): -0.654 -0.269 ----- ----- ----- -0.093 RESID 4 (G): -3.848 ----- ----- ----- ----- -0.151 RESID 5 (K): -0.860 0.089 ----- ----- ----- 0.366 RESID 6 (S): 3.548 -0.196 ----- ----- ----- 0.034 RESID 7 (K): -1.257 -0.104 ----- ----- ----- 0.154 RESID 8 (E): -1.881 0.085 ----- ----- ----- -0.186 RESID 9 (I): -2.774 0.341 ----- ----- ----- -0.119 RESID 10 (S): -5.970 -0.131 ----- ----- ----- 0.126 RESID 11 (Q): -0.617 0.449 ----- ----- ----- 0.717 RESID 12 (D): -0.202 0.033 ----- ----- ----- -0.204 RESID 13 (L): 1.380 0.083 ----- ----- ----- -0.061 RESID 14 (R): -0.202 -0.100 ----- ----- ----- -0.265 RESID 15 (K): -0.518 -0.055 ----- ----- ----- -0.246 RESID 16 (K): -1.812 0.014 ----- ----- ----- 0.022 RESID 17 (I): -1.305 -0.413 ----- ----- ----- -0.020 RESID 18 (V): -2.137 -0.215 ----- ----- ----- -0.074 RESID 19 (D): 1.049 -0.064 ----- ----- ----- 1.016 RESID 20 (L): 0.804 0.139 ----- ----- ----- 0.338 RESID 21 (H): 4.795 0.177 ----- ----- ----- 0.542 RESID 22 (K): 1.986 -0.327 ----- ----- ----- 1.392 RESID 23 (S): -1.651 0.026 ----- ----- ----- -0.013 RESID 24 (G): -1.977 ----- ----- ----- ----- -0.592 RESID 25 (S): -0.755 0.311 ----- ----- ----- -0.107 RESID 26 (S): 2.962 ----- ----- ----- ----- 0.232 RESID 27 (L): -1.501 0.487 ----- ----- ----- 1.167 RESID 28 (G): -0.537 ----- ----- ----- ----- 0.999 RESID 29 (A): 0.986 0.213 ----- ----- ----- 0.449 RESID 30 (I): 5.430 -0.261 ----- ----- ----- 0.942 RESID 31 (S): -5.208 0.183 ----- ----- ----- 0.084 RESID 32 (K): -2.494 -0.073 ----- ----- ----- 0.187 RESID 33 (R): -0.710 -0.026 ----- ----- ----- 0.460 RESID 34 (L): 0.242 -0.125 ----- ----- ----- 0.210 RESID 35 (K): -1.747 -0.175 ----- ----- ----- 0.169 RESID 36 (V): -7.250 ----- ----- ----- ----- -0.349 RESID 37 (P): ----- -0.492 ----- ----- ----- ----- RESID 38 (R): 0.570 0.481 ----- ----- ----- 0.766 RESID 39 (S): -1.399 -0.048 ----- ----- ----- 0.350 RESID 40 (S): 1.646 0.105 ----- ----- ----- -0.255 RESID 41 (V): -0.914 -0.212 ----- ----- ----- -0.221 RESID 42 (Q): 0.589 -0.161 ----- ----- ----- 0.071 RESID 43 (T): -0.664 0.115 ----- ----- ----- 0.388 RESID 44 (I): 2.767 -0.325 ----- ----- ----- 0.018 RESID 45 (V): 0.649 -0.282 ----- ----- ----- -0.108 RESID 46 (R): -0.892 -0.057 ----- ----- ----- 0.609 RESID 47 (K): -1.851 ----- ----- ----- ----- 0.343 RESID 48 (Y): -0.546 0.149 ----- ----- ----- -0.473 RESID 49 (K): 2.223 0.462 ----- ----- ----- -0.201 RESID 50 (H): 0.917 0.204 ----- ----- ----- 0.468 RESID 51 (H): 0.410 0.223 ----- ----- ----- 0.403 RESID 52 (G): 4.712 ----- ----- ----- ----- 0.265 RESID 53 (T): -2.065 0.221 ----- ----- ----- 0.751 RESID 54 (T): 3.075 -0.008 ----- ----- ----- 0.959 RESID 55 (Q): 2.847 0.751 ----- ----- ----- 1.236 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 53 Average Difference: 0.169 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 55 Average Difference: -0.048 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 53 Average Difference: -0.234 +/- 0.459 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 115.957 3.547 RESID 2 (S): HA 4.148 4.148 4.644 -0.496 RESID 2 (S): H 8.216 8.216 8.200 0.016 RESID 3 (M): N 121.232 121.232 123.114 -1.882 RESID 3 (M): HA 4.293 4.293 4.309 -0.016 RESID 3 (M): H 8.370 8.370 8.033 0.337 RESID 4 (G): N 110.044 110.044 112.340 -2.296 RESID 4 (G): H 8.509 8.509 8.902 -0.393 RESID 5 (K): N 121.232 121.232 118.917 2.315 RESID 5 (K): HA 4.402 4.402 4.156 0.246 RESID 5 (K): H 8.301 8.301 8.477 -0.176 RESID 6 (S): N 120.486 120.486 109.949 10.537 RESID 6 (S): HA 4.305 4.305 4.475 -0.170 RESID 6 (S): H 8.215 8.215 7.540 0.675 RESID 7 (K): N 123.967 123.967 121.459 2.508 RESID 7 (K): HA 4.280 4.280 4.345 -0.065 RESID 7 (K): H 8.504 8.504 8.481 0.023 RESID 8 (E): N 122.475 122.475 123.636 -1.161 RESID 8 (E): HA 4.323 4.323 4.074 0.249 RESID 8 (E): H 8.386 8.386 8.575 -0.189 RESID 9 (I): N 123.504 123.504 118.827 4.677 RESID 9 (I): HA 4.390 4.390 4.354 0.036 RESID 9 (I): H 8.434 8.434 7.928 0.506 RESID 10 (S): N 117.254 117.254 123.210 -5.956 RESID 10 (S): HA 4.454 4.454 4.073 0.381 RESID 10 (S): H 8.440 8.440 8.909 -0.469 RESID 11 (Q): N 121.678 121.678 120.400 1.278 RESID 11 (Q): HA 4.441 4.441 4.098 0.343 RESID 11 (Q): H 9.073 9.073 8.603 0.470 RESID 12 (D): N 118.249 118.249 120.154 -1.905 RESID 12 (D): HA 4.415 4.415 4.381 0.034 RESID 12 (D): H 8.509 8.509 8.149 0.360 RESID 13 (L): N 122.227 122.227 121.093 1.134 RESID 13 (L): HA 4.179 4.179 4.003 0.176 RESID 13 (L): H 7.739 7.739 8.372 -0.633 RESID 14 (R): N 119.492 119.492 118.809 0.683 RESID 14 (R): HA 3.768 3.768 3.939 -0.171 RESID 14 (R): H 8.456 8.456 8.457 -0.001 RESID 15 (K): N 117.503 117.503 119.499 -1.996 RESID 15 (K): HA 3.942 3.942 4.036 -0.094 RESID 15 (K): H 7.835 7.835 8.069 -0.234 RESID 16 (K): N 118.746 118.746 120.810 -2.064 RESID 16 (K): HA 4.139 4.139 4.406 -0.267 RESID 16 (K): H 7.642 7.642 8.139 -0.497 RESID 17 (I): N 119.243 119.243 119.652 -0.409 RESID 17 (I): HA 3.430 3.430 3.815 -0.385 RESID 17 (I): H 8.349 8.349 8.331 0.018 RESID 18 (V): N 118.995 118.995 120.040 -1.045 RESID 18 (V): HA 3.286 3.286 3.142 0.144 RESID 18 (V): H 7.910 7.910 7.282 0.628 RESID 19 (D): N 120.735 120.735 120.457 0.278 RESID 19 (D): HA 4.362 4.362 4.313 0.049 RESID 19 (D): H 8.654 8.654 8.091 0.563 RESID 20 (L): N 120.780 120.780 119.253 1.527 RESID 20 (L): HA 4.139 4.139 4.170 -0.031 RESID 20 (L): H 8.343 8.343 8.161 0.182 RESID 21 (H): N 122.724 122.724 116.616 6.108 RESID 21 (H): HA 4.415 4.415 4.401 0.014 RESID 21 (H): H 8.670 8.670 7.882 0.788 RESID 22 (K): N 121.277 121.277 117.524 3.753 RESID 22 (K): HA 3.837 3.837 4.254 -0.417 RESID 22 (K): H 9.097 9.097 7.563 1.534 RESID 23 (S): N 111.785 111.785 114.611 -2.826 RESID 23 (S): HA 4.507 4.507 4.256 0.251 RESID 23 (S): H 7.658 7.658 7.697 -0.039 RESID 24 (G): N 108.056 108.056 109.162 -1.106 RESID 24 (G): H 7.669 7.669 8.204 -0.535 RESID 25 (S): N 117.752 117.752 119.132 -1.380 RESID 25 (S): HA 4.520 4.520 4.172 0.348 RESID 25 (S): H 7.947 7.947 8.034 -0.087 RESID 26 (S): N 119.954 119.954 116.879 3.075 RESID 26 (S): H 8.749 8.749 8.166 0.583 RESID 27 (L): N 121.232 121.232 122.424 -1.192 RESID 27 (L): HA 4.540 4.540 4.168 0.372 RESID 27 (L): H 8.761 8.761 7.557 1.204 RESID 28 (G): N 105.556 105.556 106.237 -0.681 RESID 28 (G): H 8.843 8.843 7.759 1.084 RESID 29 (A): N 125.956 125.956 125.014 0.942 RESID 29 (A): HA 4.201 4.201 4.108 0.093 RESID 29 (A): H 7.996 7.996 7.362 0.634 RESID 30 (I): N 119.787 119.787 114.600 5.187 RESID 30 (I): HA 3.467 3.467 3.735 -0.268 RESID 30 (I): H 8.439 8.439 8.140 0.299 RESID 31 (S): N 112.282 112.282 116.453 -4.171 RESID 31 (S): HA 4.271 4.271 4.180 0.091 RESID 31 (S): H 8.017 8.017 8.049 -0.032 RESID 32 (K): N 118.497 118.497 121.744 -3.247 RESID 32 (K): HA 4.152 4.152 4.220 -0.068 RESID 32 (K): H 8.022 8.022 7.500 0.522 RESID 33 (R): N 118.746 118.746 118.894 -0.148 RESID 33 (R): HA 4.126 4.126 4.235 -0.109 RESID 33 (R): H 8.226 8.226 8.322 -0.096 RESID 34 (L): N 113.774 113.774 118.565 -4.791 RESID 34 (L): HA 4.403 4.403 4.363 0.040 RESID 34 (L): H 8.199 8.199 7.948 0.251 RESID 35 (K): N 116.757 116.757 117.196 -0.439 RESID 35 (K): HA 3.995 3.995 4.159 -0.164 RESID 35 (K): H 7.776 7.776 7.732 0.044 RESID 36 (V): N 115.514 115.514 116.299 -0.785 RESID 36 (V): H 7.621 7.621 7.804 -0.183 RESID 37 (P): HA 3.986 3.986 4.521 -0.535 RESID 38 (R): N 127.231 127.231 124.985 2.246 RESID 38 (R): HA 4.425 4.425 3.970 0.455 RESID 38 (R): H 9.180 9.180 8.921 0.259 RESID 39 (S): N 112.531 112.531 113.933 -1.402 RESID 39 (S): HA 4.226 4.226 4.324 -0.098 RESID 39 (S): H 8.895 8.895 8.536 0.359 RESID 40 (S): N 118.995 118.995 115.627 3.368 RESID 40 (S): HA 4.481 4.481 4.361 0.120 RESID 40 (S): H 7.284 7.284 7.582 -0.298 RESID 41 (V): N 121.729 121.729 123.296 -1.567 RESID 41 (V): HA 3.411 3.411 3.584 -0.173 RESID 41 (V): H 7.717 7.717 8.099 -0.382 RESID 42 (Q): N 117.503 117.503 117.334 0.169 RESID 42 (Q): HA 3.885 3.885 4.000 -0.115 RESID 42 (Q): H 8.718 8.718 8.436 0.282 RESID 43 (T): N 115.265 115.265 116.896 -1.631 RESID 43 (T): HA 4.353 4.353 4.088 0.265 RESID 43 (T): H 7.819 7.819 7.499 0.320 RESID 44 (I): N 121.978 121.978 119.478 2.500 RESID 44 (I): HA 3.758 3.758 4.040 -0.282 RESID 44 (I): H 7.761 7.761 8.143 -0.382 RESID 45 (V): N 118.992 118.992 117.793 1.199 RESID 45 (V): HA 3.499 3.499 3.726 -0.227 RESID 45 (V): H 8.447 8.447 8.256 0.191 RESID 46 (R): N 119.492 119.492 119.035 0.457 RESID 46 (R): HA 4.014 4.014 4.032 -0.018 RESID 46 (R): H 8.247 8.247 7.524 0.723 RESID 47 (K): N 118.000 118.000 121.928 -3.928 RESID 47 (K): H 7.878 7.878 7.697 0.181 RESID 48 (Y): N 119.989 119.989 116.918 3.071 RESID 48 (Y): HA 4.435 4.435 4.180 0.255 RESID 48 (Y): H 7.942 7.942 8.410 -0.468 RESID 49 (K): N 120.735 120.735 119.935 0.800 RESID 49 (K): HA 3.982 3.982 3.679 0.303 RESID 49 (K): H 8.135 8.135 7.005 1.130 RESID 50 (H): N 118.000 118.000 118.268 -0.268 RESID 50 (H): HA 4.573 4.573 4.280 0.293 RESID 50 (H): H 8.081 8.081 7.975 0.106 RESID 51 (H): N 119.870 119.870 119.107 0.763 RESID 51 (H): HA 4.614 4.614 4.281 0.333 RESID 51 (H): H 8.361 8.361 8.862 -0.501 RESID 52 (G): N 109.796 109.796 104.014 5.782 RESID 52 (G): H 8.429 8.429 8.043 0.386 RESID 53 (T): N 113.525 113.525 116.065 -2.540 RESID 53 (T): HA 4.507 4.507 4.240 0.267 RESID 53 (T): H 8.151 8.151 7.373 0.778 RESID 54 (T): N 116.508 116.508 116.796 -0.288 RESID 54 (T): HA 4.395 4.395 4.246 0.149 RESID 54 (T): H 8.295 8.295 7.456 0.839 RESID 55 (Q): N 122.972 122.972 119.343 3.629 RESID 55 (Q): HA 4.362 4.362 4.550 -0.188 RESID 55 (Q): H 8.472 8.472 8.092 0.380 N HA C CA CB H RESID 3 (M): -1.882 -0.016 ----- ----- ----- 0.337 RESID 4 (G): -2.296 ----- ----- ----- ----- -0.393 RESID 5 (K): 2.315 0.246 ----- ----- ----- -0.176 RESID 6 (S): 10.537 -0.170 ----- ----- ----- 0.675 RESID 7 (K): 2.508 -0.065 ----- ----- ----- 0.023 RESID 8 (E): -1.161 0.249 ----- ----- ----- -0.189 RESID 9 (I): 4.677 0.036 ----- ----- ----- 0.506 RESID 10 (S): -5.956 0.381 ----- ----- ----- -0.469 RESID 11 (Q): 1.278 0.343 ----- ----- ----- 0.470 RESID 12 (D): -1.905 0.034 ----- ----- ----- 0.360 RESID 13 (L): 1.134 0.176 ----- ----- ----- -0.633 RESID 14 (R): 0.683 -0.171 ----- ----- ----- -0.001 RESID 15 (K): -1.996 -0.094 ----- ----- ----- -0.234 RESID 16 (K): -2.064 -0.267 ----- ----- ----- -0.497 RESID 17 (I): -0.409 -0.385 ----- ----- ----- 0.018 RESID 18 (V): -1.045 0.144 ----- ----- ----- 0.628 RESID 19 (D): 0.278 0.049 ----- ----- ----- 0.563 RESID 20 (L): 1.527 -0.031 ----- ----- ----- 0.182 RESID 21 (H): 6.108 0.014 ----- ----- ----- 0.788 RESID 22 (K): 3.753 -0.417 ----- ----- ----- 1.534 RESID 23 (S): -2.826 0.251 ----- ----- ----- -0.039 RESID 24 (G): -1.106 ----- ----- ----- ----- -0.535 RESID 25 (S): -1.380 0.348 ----- ----- ----- -0.087 RESID 26 (S): 3.075 ----- ----- ----- ----- 0.583 RESID 27 (L): -1.192 0.372 ----- ----- ----- 1.204 RESID 28 (G): -0.681 ----- ----- ----- ----- 1.084 RESID 29 (A): 0.942 0.093 ----- ----- ----- 0.634 RESID 30 (I): 5.187 -0.268 ----- ----- ----- 0.299 RESID 31 (S): -4.171 0.091 ----- ----- ----- -0.032 RESID 32 (K): -3.247 -0.068 ----- ----- ----- 0.522 RESID 33 (R): -0.148 -0.109 ----- ----- ----- -0.096 RESID 34 (L): -4.791 0.040 ----- ----- ----- 0.251 RESID 35 (K): -0.439 -0.164 ----- ----- ----- 0.044 RESID 36 (V): -0.785 ----- ----- ----- ----- -0.183 RESID 37 (P): ----- -0.535 ----- ----- ----- ----- RESID 38 (R): 2.246 0.455 ----- ----- ----- 0.259 RESID 39 (S): -1.402 -0.098 ----- ----- ----- 0.359 RESID 40 (S): 3.368 0.120 ----- ----- ----- -0.298 RESID 41 (V): -1.567 -0.173 ----- ----- ----- -0.382 RESID 42 (Q): 0.169 -0.115 ----- ----- ----- 0.282 RESID 43 (T): -1.631 0.265 ----- ----- ----- 0.320 RESID 44 (I): 2.500 -0.282 ----- ----- ----- -0.382 RESID 45 (V): 1.199 -0.227 ----- ----- ----- 0.191 RESID 46 (R): 0.457 -0.018 ----- ----- ----- 0.723 RESID 47 (K): -3.928 ----- ----- ----- ----- 0.181 RESID 48 (Y): 3.071 0.255 ----- ----- ----- -0.468 RESID 49 (K): 0.800 0.303 ----- ----- ----- 1.130 RESID 50 (H): -0.268 0.293 ----- ----- ----- 0.106 RESID 51 (H): 0.763 0.333 ----- ----- ----- -0.501 RESID 52 (G): 5.782 ----- ----- ----- ----- 0.386 RESID 53 (T): -2.540 0.267 ----- ----- ----- 0.778 RESID 54 (T): -0.288 0.149 ----- ----- ----- 0.839 RESID 55 (Q): 3.629 -0.188 ----- ----- ----- 0.380 DATA CS_STAT_INFO N RMS: 3.027 ppm Count: 53 Average Difference: -0.385 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 55 Average Difference: -0.057 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 53 Average Difference: -0.209 +/- 0.492 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 118.351 1.153 RESID 2 (S): HA 4.148 4.148 4.718 -0.570 RESID 2 (S): H 8.216 8.216 8.239 -0.023 RESID 3 (M): N 121.232 121.232 120.289 0.943 RESID 3 (M): HA 4.293 4.293 4.827 -0.534 RESID 3 (M): H 8.370 8.370 8.239 0.131 RESID 4 (G): N 110.044 110.044 110.949 -0.905 RESID 4 (G): H 8.509 8.509 8.651 -0.142 RESID 5 (K): N 121.232 121.232 121.477 -0.245 RESID 5 (K): HA 4.402 4.402 4.559 -0.157 RESID 5 (K): H 8.301 8.301 8.023 0.278 RESID 6 (S): N 120.486 120.486 119.051 1.435 RESID 6 (S): HA 4.305 4.305 4.676 -0.371 RESID 6 (S): H 8.215 8.215 8.459 -0.244 RESID 7 (K): N 123.967 123.967 124.238 -0.271 RESID 7 (K): HA 4.280 4.280 4.502 -0.222 RESID 7 (K): H 8.504 8.504 8.455 0.049 RESID 8 (E): N 122.475 122.475 116.992 5.483 RESID 8 (E): HA 4.323 4.323 4.325 -0.002 RESID 8 (E): H 8.386 8.386 8.051 0.335 RESID 9 (I): N 123.504 123.504 123.799 -0.295 RESID 9 (I): HA 4.390 4.390 4.024 0.366 RESID 9 (I): H 8.434 8.434 8.120 0.314 RESID 10 (S): N 117.254 117.254 123.599 -6.345 RESID 10 (S): HA 4.454 4.454 4.663 -0.209 RESID 10 (S): H 8.440 8.440 8.359 0.081 RESID 11 (Q): N 121.678 121.678 120.834 0.844 RESID 11 (Q): HA 4.441 4.441 3.963 0.478 RESID 11 (Q): H 9.073 9.073 8.337 0.736 RESID 12 (D): N 118.249 118.249 120.171 -1.922 RESID 12 (D): HA 4.415 4.415 4.374 0.041 RESID 12 (D): H 8.509 8.509 8.454 0.055 RESID 13 (L): N 122.227 122.227 120.685 1.542 RESID 13 (L): HA 4.179 4.179 3.977 0.202 RESID 13 (L): H 7.739 7.739 7.790 -0.051 RESID 14 (R): N 119.492 119.492 119.033 0.459 RESID 14 (R): HA 3.768 3.768 3.921 -0.153 RESID 14 (R): H 8.456 8.456 8.392 0.064 RESID 15 (K): N 117.503 117.503 119.604 -2.101 RESID 15 (K): HA 3.942 3.942 3.940 0.002 RESID 15 (K): H 7.835 7.835 8.171 -0.336 RESID 16 (K): N 118.746 118.746 119.083 -0.337 RESID 16 (K): HA 4.139 4.139 4.005 0.134 RESID 16 (K): H 7.642 7.642 8.197 -0.555 RESID 17 (I): N 119.243 119.243 120.797 -1.554 RESID 17 (I): HA 3.430 3.430 3.689 -0.259 RESID 17 (I): H 8.349 8.349 8.319 0.030 RESID 18 (V): N 118.995 118.995 119.703 -0.708 RESID 18 (V): HA 3.286 3.286 3.597 -0.311 RESID 18 (V): H 7.910 7.910 7.957 -0.047 RESID 19 (D): N 120.735 120.735 120.171 0.564 RESID 19 (D): HA 4.362 4.362 4.360 0.002 RESID 19 (D): H 8.654 8.654 7.995 0.659 RESID 20 (L): N 120.780 120.780 119.595 1.185 RESID 20 (L): HA 4.139 4.139 3.943 0.196 RESID 20 (L): H 8.343 8.343 8.486 -0.143 RESID 21 (H): N 122.724 122.724 118.188 4.536 RESID 21 (H): HA 4.415 4.415 4.241 0.174 RESID 21 (H): H 8.670 8.670 7.872 0.798 RESID 22 (K): N 121.277 121.277 116.855 4.422 RESID 22 (K): HA 3.837 3.837 4.162 -0.325 RESID 22 (K): H 9.097 9.097 8.053 1.044 RESID 23 (S): N 111.785 111.785 113.814 -2.029 RESID 23 (S): HA 4.507 4.507 4.250 0.257 RESID 23 (S): H 7.658 7.658 7.767 -0.109 RESID 24 (G): N 108.056 108.056 109.013 -0.957 RESID 24 (G): H 7.669 7.669 8.031 -0.362 RESID 25 (S): N 117.752 117.752 119.114 -1.362 RESID 25 (S): HA 4.520 4.520 4.336 0.184 RESID 25 (S): H 7.947 7.947 8.339 -0.392 RESID 26 (S): N 119.954 119.954 116.282 3.672 RESID 26 (S): H 8.749 8.749 7.684 1.065 RESID 27 (L): N 121.232 121.232 123.535 -2.303 RESID 27 (L): HA 4.540 4.540 4.137 0.403 RESID 27 (L): H 8.761 8.761 7.448 1.313 RESID 28 (G): N 105.556 105.556 106.029 -0.473 RESID 28 (G): H 8.843 8.843 8.495 0.348 RESID 29 (A): N 125.956 125.956 124.686 1.270 RESID 29 (A): HA 4.201 4.201 4.136 0.065 RESID 29 (A): H 7.996 7.996 7.165 0.831 RESID 30 (I): N 119.787 119.787 118.176 1.611 RESID 30 (I): HA 3.467 3.467 3.648 -0.181 RESID 30 (I): H 8.439 8.439 7.621 0.818 RESID 31 (S): N 112.282 112.282 114.770 -2.488 RESID 31 (S): HA 4.271 4.271 4.154 0.117 RESID 31 (S): H 8.017 8.017 7.827 0.190 RESID 32 (K): N 118.497 118.497 121.529 -3.032 RESID 32 (K): HA 4.152 4.152 4.182 -0.030 RESID 32 (K): H 8.022 8.022 7.498 0.524 RESID 33 (R): N 118.746 118.746 118.698 0.048 RESID 33 (R): HA 4.126 4.126 4.304 -0.178 RESID 33 (R): H 8.226 8.226 8.021 0.205 RESID 34 (L): N 113.774 113.774 118.314 -4.540 RESID 34 (L): HA 4.403 4.403 4.301 0.102 RESID 34 (L): H 8.199 8.199 7.910 0.289 RESID 35 (K): N 116.757 116.757 114.660 2.097 RESID 35 (K): HA 3.995 3.995 4.086 -0.091 RESID 35 (K): H 7.776 7.776 7.591 0.185 RESID 36 (V): N 115.514 115.514 115.121 0.393 RESID 36 (V): H 7.621 7.621 7.858 -0.237 RESID 37 (P): HA 3.986 3.986 4.468 -0.482 RESID 38 (R): N 127.231 127.231 125.475 1.756 RESID 38 (R): HA 4.425 4.425 3.979 0.446 RESID 38 (R): H 9.180 9.180 8.816 0.364 RESID 39 (S): N 112.531 112.531 113.974 -1.443 RESID 39 (S): HA 4.226 4.226 4.298 -0.072 RESID 39 (S): H 8.895 8.895 8.643 0.252 RESID 40 (S): N 118.995 118.995 118.728 0.267 RESID 40 (S): HA 4.481 4.481 4.382 0.099 RESID 40 (S): H 7.284 7.284 7.390 -0.106 RESID 41 (V): N 121.729 121.729 124.149 -2.420 RESID 41 (V): HA 3.411 3.411 3.752 -0.341 RESID 41 (V): H 7.717 7.717 8.300 -0.583 RESID 42 (Q): N 117.503 117.503 118.396 -0.893 RESID 42 (Q): HA 3.885 3.885 3.968 -0.083 RESID 42 (Q): H 8.718 8.718 7.799 0.919 RESID 43 (T): N 115.265 115.265 117.018 -1.753 RESID 43 (T): HA 4.353 4.353 4.033 0.320 RESID 43 (T): H 7.819 7.819 7.590 0.229 RESID 44 (I): N 121.978 121.978 122.245 -0.267 RESID 44 (I): HA 3.758 3.758 3.970 -0.212 RESID 44 (I): H 7.761 7.761 8.346 -0.585 RESID 45 (V): N 118.992 118.992 116.944 2.048 RESID 45 (V): HA 3.499 3.499 3.374 0.125 RESID 45 (V): H 8.447 8.447 8.280 0.167 RESID 46 (R): N 119.492 119.492 120.168 -0.676 RESID 46 (R): HA 4.014 4.014 3.903 0.111 RESID 46 (R): H 8.247 8.247 7.546 0.701 RESID 47 (K): N 118.000 118.000 120.382 -2.382 RESID 47 (K): H 7.878 7.878 7.913 -0.035 RESID 48 (Y): N 119.989 119.989 115.792 4.197 RESID 48 (Y): HA 4.435 4.435 4.525 -0.090 RESID 48 (Y): H 7.942 7.942 7.891 0.051 RESID 49 (K): N 120.735 120.735 122.155 -1.420 RESID 49 (K): HA 3.982 3.982 3.935 0.047 RESID 49 (K): H 8.135 8.135 7.116 1.019 RESID 50 (H): N 118.000 118.000 120.067 -2.067 RESID 50 (H): HA 4.573 4.573 4.211 0.362 RESID 50 (H): H 8.081 8.081 8.584 -0.503 RESID 51 (H): N 119.870 119.870 118.351 1.519 RESID 51 (H): HA 4.614 4.614 4.182 0.432 RESID 51 (H): H 8.361 8.361 8.740 -0.379 RESID 52 (G): N 109.796 109.796 105.548 4.248 RESID 52 (G): H 8.429 8.429 8.168 0.261 RESID 53 (T): N 113.525 113.525 114.599 -1.074 RESID 53 (T): HA 4.507 4.507 4.069 0.438 RESID 53 (T): H 8.151 8.151 7.815 0.336 RESID 54 (T): N 116.508 116.508 116.749 -0.241 RESID 54 (T): HA 4.395 4.395 4.177 0.218 RESID 54 (T): H 8.295 8.295 7.512 0.783 RESID 55 (Q): N 122.972 122.972 120.521 2.451 RESID 55 (Q): HA 4.362 4.362 4.103 0.259 RESID 55 (Q): H 8.472 8.472 7.141 1.331 N HA C CA CB H RESID 3 (M): 0.943 -0.534 ----- ----- ----- 0.131 RESID 4 (G): -0.905 ----- ----- ----- ----- -0.142 RESID 5 (K): -0.245 -0.157 ----- ----- ----- 0.278 RESID 6 (S): 1.435 -0.371 ----- ----- ----- -0.244 RESID 7 (K): -0.271 -0.222 ----- ----- ----- 0.049 RESID 8 (E): 5.483 -0.002 ----- ----- ----- 0.335 RESID 9 (I): -0.295 0.366 ----- ----- ----- 0.314 RESID 10 (S): -6.345 -0.209 ----- ----- ----- 0.081 RESID 11 (Q): 0.844 0.478 ----- ----- ----- 0.736 RESID 12 (D): -1.922 0.041 ----- ----- ----- 0.055 RESID 13 (L): 1.542 0.202 ----- ----- ----- -0.051 RESID 14 (R): 0.459 -0.153 ----- ----- ----- 0.064 RESID 15 (K): -2.101 0.002 ----- ----- ----- -0.336 RESID 16 (K): -0.337 0.134 ----- ----- ----- -0.555 RESID 17 (I): -1.554 -0.259 ----- ----- ----- 0.030 RESID 18 (V): -0.708 -0.311 ----- ----- ----- -0.047 RESID 19 (D): 0.564 0.002 ----- ----- ----- 0.659 RESID 20 (L): 1.185 0.196 ----- ----- ----- -0.143 RESID 21 (H): 4.536 0.174 ----- ----- ----- 0.798 RESID 22 (K): 4.422 -0.325 ----- ----- ----- 1.044 RESID 23 (S): -2.029 0.257 ----- ----- ----- -0.109 RESID 24 (G): -0.957 ----- ----- ----- ----- -0.362 RESID 25 (S): -1.362 0.184 ----- ----- ----- -0.392 RESID 26 (S): 3.672 ----- ----- ----- ----- 1.065 RESID 27 (L): -2.303 0.403 ----- ----- ----- 1.313 RESID 28 (G): -0.473 ----- ----- ----- ----- 0.348 RESID 29 (A): 1.270 0.065 ----- ----- ----- 0.831 RESID 30 (I): 1.611 -0.181 ----- ----- ----- 0.818 RESID 31 (S): -2.488 0.117 ----- ----- ----- 0.190 RESID 32 (K): -3.032 -0.030 ----- ----- ----- 0.524 RESID 33 (R): 0.048 -0.178 ----- ----- ----- 0.205 RESID 34 (L): -4.540 0.102 ----- ----- ----- 0.289 RESID 35 (K): 2.097 -0.091 ----- ----- ----- 0.185 RESID 36 (V): 0.393 ----- ----- ----- ----- -0.237 RESID 37 (P): ----- -0.482 ----- ----- ----- ----- RESID 38 (R): 1.756 0.446 ----- ----- ----- 0.364 RESID 39 (S): -1.443 -0.072 ----- ----- ----- 0.252 RESID 40 (S): 0.267 0.099 ----- ----- ----- -0.106 RESID 41 (V): -2.420 -0.341 ----- ----- ----- -0.583 RESID 42 (Q): -0.893 -0.083 ----- ----- ----- 0.919 RESID 43 (T): -1.753 0.320 ----- ----- ----- 0.229 RESID 44 (I): -0.267 -0.212 ----- ----- ----- -0.585 RESID 45 (V): 2.048 0.125 ----- ----- ----- 0.167 RESID 46 (R): -0.676 0.111 ----- ----- ----- 0.701 RESID 47 (K): -2.382 ----- ----- ----- ----- -0.035 RESID 48 (Y): 4.197 -0.090 ----- ----- ----- 0.051 RESID 49 (K): -1.420 0.047 ----- ----- ----- 1.019 RESID 50 (H): -2.067 0.362 ----- ----- ----- -0.503 RESID 51 (H): 1.519 0.432 ----- ----- ----- -0.379 RESID 52 (G): 4.248 ----- ----- ----- ----- 0.261 RESID 53 (T): -1.074 0.438 ----- ----- ----- 0.336 RESID 54 (T): -0.241 0.218 ----- ----- ----- 0.783 RESID 55 (Q): 2.451 0.259 ----- ----- ----- 1.331 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 53 Average Difference: -0.031 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 55 Average Difference: -0.059 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 53 Average Difference: -0.225 +/- 0.487 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 115.750 3.754 RESID 2 (S): HA 4.148 4.148 4.551 -0.403 RESID 2 (S): H 8.216 8.216 8.515 -0.299 RESID 3 (M): N 121.232 121.232 120.195 1.037 RESID 3 (M): HA 4.293 4.293 4.303 -0.010 RESID 3 (M): H 8.370 8.370 8.134 0.236 RESID 4 (G): N 110.044 110.044 107.152 2.892 RESID 4 (G): H 8.509 8.509 8.133 0.376 RESID 5 (K): N 121.232 121.232 120.109 1.123 RESID 5 (K): HA 4.402 4.402 4.013 0.389 RESID 5 (K): H 8.301 8.301 7.888 0.413 RESID 6 (S): N 120.486 120.486 119.232 1.254 RESID 6 (S): HA 4.305 4.305 4.908 -0.603 RESID 6 (S): H 8.215 8.215 8.669 -0.454 RESID 7 (K): N 123.967 123.967 127.166 -3.199 RESID 7 (K): HA 4.280 4.280 4.369 -0.089 RESID 7 (K): H 8.504 8.504 8.056 0.448 RESID 8 (E): N 122.475 122.475 120.152 2.323 RESID 8 (E): HA 4.323 4.323 4.129 0.194 RESID 8 (E): H 8.386 8.386 8.190 0.196 RESID 9 (I): N 123.504 123.504 120.564 2.940 RESID 9 (I): HA 4.390 4.390 4.148 0.242 RESID 9 (I): H 8.434 8.434 8.142 0.292 RESID 10 (S): N 117.254 117.254 124.626 -7.372 RESID 10 (S): HA 4.454 4.454 3.991 0.463 RESID 10 (S): H 8.440 8.440 8.946 -0.506 RESID 11 (Q): N 121.678 121.678 119.980 1.698 RESID 11 (Q): HA 4.441 4.441 4.149 0.292 RESID 11 (Q): H 9.073 9.073 8.517 0.556 RESID 12 (D): N 118.249 118.249 119.570 -1.321 RESID 12 (D): HA 4.415 4.415 4.364 0.051 RESID 12 (D): H 8.509 8.509 8.283 0.226 RESID 13 (L): N 122.227 122.227 121.082 1.145 RESID 13 (L): HA 4.179 4.179 4.155 0.024 RESID 13 (L): H 7.739 7.739 8.443 -0.704 RESID 14 (R): N 119.492 119.492 119.413 0.079 RESID 14 (R): HA 3.768 3.768 3.953 -0.185 RESID 14 (R): H 8.456 8.456 8.212 0.244 RESID 15 (K): N 117.503 117.503 119.033 -1.530 RESID 15 (K): HA 3.942 3.942 4.043 -0.101 RESID 15 (K): H 7.835 7.835 7.875 -0.040 RESID 16 (K): N 118.746 118.746 120.624 -1.878 RESID 16 (K): HA 4.139 4.139 4.042 0.097 RESID 16 (K): H 7.642 7.642 7.815 -0.173 RESID 17 (I): N 119.243 119.243 119.220 0.023 RESID 17 (I): HA 3.430 3.430 3.852 -0.422 RESID 17 (I): H 8.349 8.349 8.102 0.247 RESID 18 (V): N 118.995 118.995 120.406 -1.411 RESID 18 (V): HA 3.286 3.286 3.526 -0.240 RESID 18 (V): H 7.910 7.910 7.307 0.603 RESID 19 (D): N 120.735 120.735 121.205 -0.470 RESID 19 (D): HA 4.362 4.362 4.376 -0.014 RESID 19 (D): H 8.654 8.654 8.258 0.396 RESID 20 (L): N 120.780 120.780 118.703 2.077 RESID 20 (L): HA 4.139 4.139 4.122 0.017 RESID 20 (L): H 8.343 8.343 8.384 -0.041 RESID 21 (H): N 122.724 122.724 117.702 5.022 RESID 21 (H): HA 4.415 4.415 4.252 0.163 RESID 21 (H): H 8.670 8.670 7.713 0.957 RESID 22 (K): N 121.277 121.277 118.501 2.776 RESID 22 (K): HA 3.837 3.837 4.276 -0.439 RESID 22 (K): H 9.097 9.097 7.742 1.355 RESID 23 (S): N 111.785 111.785 113.672 -1.887 RESID 23 (S): HA 4.507 4.507 4.405 0.102 RESID 23 (S): H 7.658 7.658 7.730 -0.072 RESID 24 (G): N 108.056 108.056 109.450 -1.394 RESID 24 (G): H 7.669 7.669 7.762 -0.093 RESID 25 (S): N 117.752 117.752 118.962 -1.210 RESID 25 (S): HA 4.520 4.520 4.445 0.075 RESID 25 (S): H 7.947 7.947 8.022 -0.075 RESID 26 (S): N 119.954 119.954 116.122 3.832 RESID 26 (S): H 8.749 8.749 8.082 0.667 RESID 27 (L): N 121.232 121.232 123.579 -2.347 RESID 27 (L): HA 4.540 4.540 4.007 0.533 RESID 27 (L): H 8.761 8.761 7.389 1.372 RESID 28 (G): N 105.556 105.556 105.207 0.349 RESID 28 (G): H 8.843 8.843 8.785 0.058 RESID 29 (A): N 125.956 125.956 124.746 1.210 RESID 29 (A): HA 4.201 4.201 4.096 0.105 RESID 29 (A): H 7.996 7.996 7.624 0.372 RESID 30 (I): N 119.787 119.787 115.798 3.989 RESID 30 (I): HA 3.467 3.467 3.655 -0.188 RESID 30 (I): H 8.439 8.439 7.664 0.775 RESID 31 (S): N 112.282 112.282 117.125 -4.843 RESID 31 (S): HA 4.271 4.271 4.080 0.191 RESID 31 (S): H 8.017 8.017 8.257 -0.240 RESID 32 (K): N 118.497 118.497 120.468 -1.971 RESID 32 (K): HA 4.152 4.152 4.194 -0.042 RESID 32 (K): H 8.022 8.022 7.631 0.391 RESID 33 (R): N 118.746 118.746 118.163 0.583 RESID 33 (R): HA 4.126 4.126 4.121 0.005 RESID 33 (R): H 8.226 8.226 8.089 0.137 RESID 34 (L): N 113.774 113.774 116.709 -2.935 RESID 34 (L): HA 4.403 4.403 4.292 0.111 RESID 34 (L): H 8.199 8.199 7.587 0.612 RESID 35 (K): N 116.757 116.757 116.752 0.005 RESID 35 (K): HA 3.995 3.995 4.161 -0.166 RESID 35 (K): H 7.776 7.776 7.482 0.294 RESID 36 (V): N 115.514 115.514 119.971 -4.457 RESID 36 (V): H 7.621 7.621 7.986 -0.365 RESID 37 (P): HA 3.986 3.986 4.488 -0.502 RESID 38 (R): N 127.231 127.231 124.922 2.309 RESID 38 (R): HA 4.425 4.425 4.002 0.423 RESID 38 (R): H 9.180 9.180 8.893 0.287 RESID 39 (S): N 112.531 112.531 116.385 -3.854 RESID 39 (S): HA 4.226 4.226 4.286 -0.060 RESID 39 (S): H 8.895 8.895 8.427 0.468 RESID 40 (S): N 118.995 118.995 117.279 1.716 RESID 40 (S): HA 4.481 4.481 4.332 0.149 RESID 40 (S): H 7.284 7.284 7.671 -0.387 RESID 41 (V): N 121.729 121.729 122.337 -0.608 RESID 41 (V): HA 3.411 3.411 3.655 -0.244 RESID 41 (V): H 7.717 7.717 8.015 -0.298 RESID 42 (Q): N 117.503 117.503 119.440 -1.937 RESID 42 (Q): HA 3.885 3.885 3.940 -0.055 RESID 42 (Q): H 8.718 8.718 8.485 0.233 RESID 43 (T): N 115.265 115.265 114.893 0.372 RESID 43 (T): HA 4.353 4.353 4.116 0.237 RESID 43 (T): H 7.819 7.819 7.813 0.006 RESID 44 (I): N 121.978 121.978 119.472 2.506 RESID 44 (I): HA 3.758 3.758 4.156 -0.398 RESID 44 (I): H 7.761 7.761 7.499 0.262 RESID 45 (V): N 118.992 118.992 119.028 -0.036 RESID 45 (V): HA 3.499 3.499 3.834 -0.335 RESID 45 (V): H 8.447 8.447 8.285 0.162 RESID 46 (R): N 119.492 119.492 121.675 -2.183 RESID 46 (R): HA 4.014 4.014 3.984 0.030 RESID 46 (R): H 8.247 8.247 8.248 -0.001 RESID 47 (K): N 118.000 118.000 118.369 -0.369 RESID 47 (K): H 7.878 7.878 7.579 0.299 RESID 48 (Y): N 119.989 119.989 122.068 -2.079 RESID 48 (Y): HA 4.435 4.435 4.458 -0.023 RESID 48 (Y): H 7.942 7.942 7.863 0.079 RESID 49 (K): N 120.735 120.735 119.040 1.695 RESID 49 (K): HA 3.982 3.982 3.575 0.407 RESID 49 (K): H 8.135 8.135 8.578 -0.443 RESID 50 (H): N 118.000 118.000 120.148 -2.148 RESID 50 (H): HA 4.573 4.573 4.206 0.367 RESID 50 (H): H 8.081 8.081 7.864 0.217 RESID 51 (H): N 119.870 119.870 119.168 0.702 RESID 51 (H): HA 4.614 4.614 4.426 0.188 RESID 51 (H): H 8.361 8.361 7.926 0.435 RESID 52 (G): N 109.796 109.796 105.010 4.786 RESID 52 (G): H 8.429 8.429 8.313 0.115 RESID 53 (T): N 113.525 113.525 115.563 -2.038 RESID 53 (T): HA 4.507 4.507 4.350 0.157 RESID 53 (T): H 8.151 8.151 7.484 0.667 RESID 54 (T): N 116.508 116.508 115.521 0.987 RESID 54 (T): HA 4.395 4.395 4.215 0.180 RESID 54 (T): H 8.295 8.295 7.589 0.706 RESID 55 (Q): N 122.972 122.972 119.268 3.704 RESID 55 (Q): HA 4.362 4.362 4.269 0.093 RESID 55 (Q): H 8.472 8.472 7.978 0.494 N HA C CA CB H RESID 3 (M): 1.037 -0.010 ----- ----- ----- 0.236 RESID 4 (G): 2.892 ----- ----- ----- ----- 0.376 RESID 5 (K): 1.123 0.389 ----- ----- ----- 0.413 RESID 6 (S): 1.254 -0.603 ----- ----- ----- -0.454 RESID 7 (K): -3.199 -0.089 ----- ----- ----- 0.448 RESID 8 (E): 2.323 0.194 ----- ----- ----- 0.196 RESID 9 (I): 2.940 0.242 ----- ----- ----- 0.292 RESID 10 (S): -7.372 0.463 ----- ----- ----- -0.506 RESID 11 (Q): 1.698 0.292 ----- ----- ----- 0.556 RESID 12 (D): -1.321 0.051 ----- ----- ----- 0.226 RESID 13 (L): 1.145 0.024 ----- ----- ----- -0.704 RESID 14 (R): 0.079 -0.185 ----- ----- ----- 0.244 RESID 15 (K): -1.530 -0.101 ----- ----- ----- -0.040 RESID 16 (K): -1.878 0.097 ----- ----- ----- -0.173 RESID 17 (I): 0.023 -0.422 ----- ----- ----- 0.247 RESID 18 (V): -1.411 -0.240 ----- ----- ----- 0.603 RESID 19 (D): -0.470 -0.014 ----- ----- ----- 0.396 RESID 20 (L): 2.077 0.017 ----- ----- ----- -0.041 RESID 21 (H): 5.022 0.163 ----- ----- ----- 0.957 RESID 22 (K): 2.776 -0.439 ----- ----- ----- 1.355 RESID 23 (S): -1.887 0.102 ----- ----- ----- -0.072 RESID 24 (G): -1.394 ----- ----- ----- ----- -0.093 RESID 25 (S): -1.210 0.075 ----- ----- ----- -0.075 RESID 26 (S): 3.832 ----- ----- ----- ----- 0.667 RESID 27 (L): -2.347 0.533 ----- ----- ----- 1.372 RESID 28 (G): 0.349 ----- ----- ----- ----- 0.058 RESID 29 (A): 1.210 0.105 ----- ----- ----- 0.372 RESID 30 (I): 3.989 -0.188 ----- ----- ----- 0.775 RESID 31 (S): -4.843 0.191 ----- ----- ----- -0.240 RESID 32 (K): -1.971 -0.042 ----- ----- ----- 0.391 RESID 33 (R): 0.583 0.005 ----- ----- ----- 0.137 RESID 34 (L): -2.935 0.111 ----- ----- ----- 0.612 RESID 35 (K): 0.005 -0.166 ----- ----- ----- 0.294 RESID 36 (V): -4.457 ----- ----- ----- ----- -0.365 RESID 37 (P): ----- -0.502 ----- ----- ----- ----- RESID 38 (R): 2.309 0.423 ----- ----- ----- 0.287 RESID 39 (S): -3.854 -0.060 ----- ----- ----- 0.468 RESID 40 (S): 1.716 0.149 ----- ----- ----- -0.387 RESID 41 (V): -0.608 -0.244 ----- ----- ----- -0.298 RESID 42 (Q): -1.937 -0.055 ----- ----- ----- 0.233 RESID 43 (T): 0.372 0.237 ----- ----- ----- 0.006 RESID 44 (I): 2.506 -0.398 ----- ----- ----- 0.262 RESID 45 (V): -0.036 -0.335 ----- ----- ----- 0.162 RESID 46 (R): -2.183 0.030 ----- ----- ----- -0.001 RESID 47 (K): -0.369 ----- ----- ----- ----- 0.299 RESID 48 (Y): -2.079 -0.023 ----- ----- ----- 0.079 RESID 49 (K): 1.695 0.407 ----- ----- ----- -0.443 RESID 50 (H): -2.148 0.367 ----- ----- ----- 0.217 RESID 51 (H): 0.702 0.188 ----- ----- ----- 0.435 RESID 52 (G): 4.786 ----- ----- ----- ----- 0.115 RESID 53 (T): -2.038 0.157 ----- ----- ----- 0.667 RESID 54 (T): 0.987 0.180 ----- ----- ----- 0.706 RESID 55 (Q): 3.704 0.093 ----- ----- ----- 0.494 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 53 Average Difference: -0.064 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 55 Average Difference: -0.055 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 53 Average Difference: -0.216 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 114.698 4.806 RESID 2 (S): HA 4.148 4.148 4.256 -0.108 RESID 2 (S): H 8.216 8.216 8.029 0.187 RESID 3 (M): N 121.232 121.232 121.705 -0.473 RESID 3 (M): HA 4.293 4.293 4.434 -0.141 RESID 3 (M): H 8.370 8.370 8.405 -0.035 RESID 4 (G): N 110.044 110.044 111.940 -1.896 RESID 4 (G): H 8.509 8.509 8.910 -0.401 RESID 5 (K): N 121.232 121.232 117.189 4.043 RESID 5 (K): HA 4.402 4.402 4.219 0.183 RESID 5 (K): H 8.301 8.301 7.737 0.564 RESID 6 (S): N 120.486 120.486 115.293 5.193 RESID 6 (S): HA 4.305 4.305 4.131 0.174 RESID 6 (S): H 8.215 8.215 8.175 0.040 RESID 7 (K): N 123.967 123.967 120.597 3.370 RESID 7 (K): HA 4.280 4.280 4.453 -0.173 RESID 7 (K): H 8.504 8.504 7.876 0.628 RESID 8 (E): N 122.475 122.475 122.772 -0.297 RESID 8 (E): HA 4.323 4.323 4.208 0.115 RESID 8 (E): H 8.386 8.386 8.603 -0.217 RESID 9 (I): N 123.504 123.504 123.903 -0.399 RESID 9 (I): HA 4.390 4.390 4.135 0.255 RESID 9 (I): H 8.434 8.434 8.267 0.167 RESID 10 (S): N 117.254 117.254 120.978 -3.724 RESID 10 (S): HA 4.454 4.454 4.420 0.034 RESID 10 (S): H 8.440 8.440 8.177 0.263 RESID 11 (Q): N 121.678 121.678 122.620 -0.942 RESID 11 (Q): HA 4.441 4.441 4.151 0.290 RESID 11 (Q): H 9.073 9.073 8.524 0.549 RESID 12 (D): N 118.249 118.249 120.774 -2.525 RESID 12 (D): HA 4.415 4.415 4.354 0.061 RESID 12 (D): H 8.509 8.509 8.428 0.080 RESID 13 (L): N 122.227 122.227 118.898 3.329 RESID 13 (L): HA 4.179 4.179 4.010 0.169 RESID 13 (L): H 7.739 7.739 7.446 0.293 RESID 14 (R): N 119.492 119.492 119.102 0.390 RESID 14 (R): HA 3.768 3.768 3.992 -0.224 RESID 14 (R): H 8.456 8.456 7.491 0.965 RESID 15 (K): N 117.503 117.503 118.695 -1.192 RESID 15 (K): HA 3.942 3.942 4.085 -0.143 RESID 15 (K): H 7.835 7.835 8.173 -0.338 RESID 16 (K): N 118.746 118.746 120.807 -2.061 RESID 16 (K): HA 4.139 4.139 4.082 0.057 RESID 16 (K): H 7.642 7.642 7.727 -0.085 RESID 17 (I): N 119.243 119.243 119.465 -0.222 RESID 17 (I): HA 3.430 3.430 3.784 -0.354 RESID 17 (I): H 8.349 8.349 7.850 0.499 RESID 18 (V): N 118.995 118.995 119.262 -0.267 RESID 18 (V): HA 3.286 3.286 3.464 -0.178 RESID 18 (V): H 7.910 7.910 7.243 0.667 RESID 19 (D): N 120.735 120.735 120.919 -0.184 RESID 19 (D): HA 4.362 4.362 4.339 0.023 RESID 19 (D): H 8.654 8.654 8.003 0.651 RESID 20 (L): N 120.780 120.780 118.478 2.302 RESID 20 (L): HA 4.139 4.139 4.126 0.013 RESID 20 (L): H 8.343 8.343 8.009 0.334 RESID 21 (H): N 122.724 122.724 117.502 5.222 RESID 21 (H): HA 4.415 4.415 4.178 0.237 RESID 21 (H): H 8.670 8.670 7.796 0.874 RESID 22 (K): N 121.277 121.277 119.065 2.212 RESID 22 (K): HA 3.837 3.837 4.244 -0.407 RESID 22 (K): H 9.097 9.097 7.526 1.571 RESID 23 (S): N 111.785 111.785 113.535 -1.750 RESID 23 (S): HA 4.507 4.507 4.415 0.092 RESID 23 (S): H 7.658 7.658 7.437 0.221 RESID 24 (G): N 108.056 108.056 109.610 -1.554 RESID 24 (G): H 7.669 7.669 7.644 0.025 RESID 25 (S): N 117.752 117.752 119.200 -1.448 RESID 25 (S): HA 4.520 4.520 4.251 0.269 RESID 25 (S): H 7.947 7.947 8.118 -0.171 RESID 26 (S): N 119.954 119.954 117.764 2.190 RESID 26 (S): H 8.749 8.749 8.244 0.505 RESID 27 (L): N 121.232 121.232 123.885 -2.653 RESID 27 (L): HA 4.540 4.540 4.204 0.336 RESID 27 (L): H 8.761 8.761 7.879 0.882 RESID 28 (G): N 105.556 105.556 105.157 0.399 RESID 28 (G): H 8.843 8.843 8.121 0.722 RESID 29 (A): N 125.956 125.956 124.720 1.236 RESID 29 (A): HA 4.201 4.201 4.203 -0.002 RESID 29 (A): H 7.996 7.996 7.548 0.448 RESID 30 (I): N 119.787 119.787 116.146 3.641 RESID 30 (I): HA 3.467 3.467 3.607 -0.140 RESID 30 (I): H 8.439 8.439 8.001 0.438 RESID 31 (S): N 112.282 112.282 115.846 -3.564 RESID 31 (S): HA 4.271 4.271 4.084 0.187 RESID 31 (S): H 8.017 8.017 8.132 -0.115 RESID 32 (K): N 118.497 118.497 121.335 -2.838 RESID 32 (K): HA 4.152 4.152 4.138 0.014 RESID 32 (K): H 8.022 8.022 7.293 0.729 RESID 33 (R): N 118.746 118.746 117.435 1.311 RESID 33 (R): HA 4.126 4.126 4.225 -0.099 RESID 33 (R): H 8.226 8.226 8.216 0.010 RESID 34 (L): N 113.774 113.774 119.532 -5.758 RESID 34 (L): HA 4.403 4.403 4.367 0.036 RESID 34 (L): H 8.199 8.199 7.771 0.428 RESID 35 (K): N 116.757 116.757 118.184 -1.427 RESID 35 (K): HA 3.995 3.995 4.138 -0.143 RESID 35 (K): H 7.776 7.776 7.668 0.108 RESID 36 (V): N 115.514 115.514 115.764 -0.250 RESID 36 (V): H 7.621 7.621 7.773 -0.152 RESID 37 (P): HA 3.986 3.986 4.561 -0.575 RESID 38 (R): N 127.231 127.231 123.214 4.017 RESID 38 (R): HA 4.425 4.425 4.005 0.420 RESID 38 (R): H 9.180 9.180 8.846 0.334 RESID 39 (S): N 112.531 112.531 115.153 -2.622 RESID 39 (S): HA 4.226 4.226 4.238 -0.012 RESID 39 (S): H 8.895 8.895 8.657 0.238 RESID 40 (S): N 118.995 118.995 118.333 0.662 RESID 40 (S): HA 4.481 4.481 4.221 0.260 RESID 40 (S): H 7.284 7.284 7.559 -0.275 RESID 41 (V): N 121.729 121.729 121.905 -0.176 RESID 41 (V): HA 3.411 3.411 3.625 -0.214 RESID 41 (V): H 7.717 7.717 7.709 0.008 RESID 42 (Q): N 117.503 117.503 118.009 -0.506 RESID 42 (Q): HA 3.885 3.885 4.053 -0.168 RESID 42 (Q): H 8.718 8.718 8.760 -0.042 RESID 43 (T): N 115.265 115.265 116.872 -1.607 RESID 43 (T): HA 4.353 4.353 4.111 0.242 RESID 43 (T): H 7.819 7.819 7.677 0.142 RESID 44 (I): N 121.978 121.978 119.434 2.544 RESID 44 (I): HA 3.758 3.758 4.046 -0.288 RESID 44 (I): H 7.761 7.761 7.905 -0.144 RESID 45 (V): N 118.992 118.992 118.567 0.425 RESID 45 (V): HA 3.499 3.499 3.666 -0.167 RESID 45 (V): H 8.447 8.447 8.284 0.163 RESID 46 (R): N 119.492 119.492 120.605 -1.113 RESID 46 (R): HA 4.014 4.014 4.065 -0.051 RESID 46 (R): H 8.247 8.247 7.654 0.593 RESID 47 (K): N 118.000 118.000 119.915 -1.915 RESID 47 (K): H 7.878 7.878 7.579 0.299 RESID 48 (Y): N 119.989 119.989 121.677 -1.688 RESID 48 (Y): HA 4.435 4.435 4.289 0.146 RESID 48 (Y): H 7.942 7.942 8.126 -0.184 RESID 49 (K): N 120.735 120.735 118.480 2.255 RESID 49 (K): HA 3.982 3.982 3.787 0.195 RESID 49 (K): H 8.135 8.135 8.546 -0.411 RESID 50 (H): N 118.000 118.000 119.195 -1.195 RESID 50 (H): HA 4.573 4.573 4.342 0.231 RESID 50 (H): H 8.081 8.081 7.932 0.149 RESID 51 (H): N 119.870 119.870 120.616 -0.746 RESID 51 (H): HA 4.614 4.614 4.697 -0.083 RESID 51 (H): H 8.361 8.361 8.202 0.159 RESID 52 (G): N 109.796 109.796 107.383 2.413 RESID 52 (G): H 8.429 8.429 8.110 0.319 RESID 53 (T): N 113.525 113.525 111.318 2.207 RESID 53 (T): HA 4.507 4.507 4.135 0.372 RESID 53 (T): H 8.151 8.151 7.634 0.517 RESID 54 (T): N 116.508 116.508 115.647 0.861 RESID 54 (T): HA 4.395 4.395 3.988 0.407 RESID 54 (T): H 8.295 8.295 7.589 0.706 RESID 55 (Q): N 122.972 122.972 122.331 0.641 RESID 55 (Q): HA 4.362 4.362 4.009 0.353 RESID 55 (Q): H 8.472 8.472 7.478 0.994 N HA C CA CB H RESID 3 (M): -0.473 -0.141 ----- ----- ----- -0.035 RESID 4 (G): -1.896 ----- ----- ----- ----- -0.401 RESID 5 (K): 4.043 0.183 ----- ----- ----- 0.564 RESID 6 (S): 5.193 0.174 ----- ----- ----- 0.040 RESID 7 (K): 3.370 -0.173 ----- ----- ----- 0.628 RESID 8 (E): -0.297 0.115 ----- ----- ----- -0.217 RESID 9 (I): -0.399 0.255 ----- ----- ----- 0.167 RESID 10 (S): -3.724 0.034 ----- ----- ----- 0.263 RESID 11 (Q): -0.942 0.290 ----- ----- ----- 0.549 RESID 12 (D): -2.525 0.061 ----- ----- ----- 0.080 RESID 13 (L): 3.329 0.169 ----- ----- ----- 0.293 RESID 14 (R): 0.390 -0.224 ----- ----- ----- 0.965 RESID 15 (K): -1.192 -0.143 ----- ----- ----- -0.338 RESID 16 (K): -2.061 0.057 ----- ----- ----- -0.085 RESID 17 (I): -0.222 -0.354 ----- ----- ----- 0.499 RESID 18 (V): -0.267 -0.178 ----- ----- ----- 0.667 RESID 19 (D): -0.184 0.023 ----- ----- ----- 0.651 RESID 20 (L): 2.302 0.013 ----- ----- ----- 0.334 RESID 21 (H): 5.222 0.237 ----- ----- ----- 0.874 RESID 22 (K): 2.212 -0.407 ----- ----- ----- 1.571 RESID 23 (S): -1.750 0.092 ----- ----- ----- 0.221 RESID 24 (G): -1.554 ----- ----- ----- ----- 0.025 RESID 25 (S): -1.448 0.269 ----- ----- ----- -0.171 RESID 26 (S): 2.190 ----- ----- ----- ----- 0.505 RESID 27 (L): -2.653 0.336 ----- ----- ----- 0.882 RESID 28 (G): 0.399 ----- ----- ----- ----- 0.722 RESID 29 (A): 1.236 -0.002 ----- ----- ----- 0.448 RESID 30 (I): 3.641 -0.140 ----- ----- ----- 0.438 RESID 31 (S): -3.564 0.187 ----- ----- ----- -0.115 RESID 32 (K): -2.838 0.014 ----- ----- ----- 0.729 RESID 33 (R): 1.311 -0.099 ----- ----- ----- 0.010 RESID 34 (L): -5.758 0.036 ----- ----- ----- 0.428 RESID 35 (K): -1.427 -0.143 ----- ----- ----- 0.108 RESID 36 (V): -0.250 ----- ----- ----- ----- -0.152 RESID 37 (P): ----- -0.575 ----- ----- ----- ----- RESID 38 (R): 4.017 0.420 ----- ----- ----- 0.334 RESID 39 (S): -2.622 -0.012 ----- ----- ----- 0.238 RESID 40 (S): 0.662 0.260 ----- ----- ----- -0.275 RESID 41 (V): -0.176 -0.214 ----- ----- ----- 0.008 RESID 42 (Q): -0.506 -0.168 ----- ----- ----- -0.042 RESID 43 (T): -1.607 0.242 ----- ----- ----- 0.142 RESID 44 (I): 2.544 -0.288 ----- ----- ----- -0.144 RESID 45 (V): 0.425 -0.167 ----- ----- ----- 0.163 RESID 46 (R): -1.113 -0.051 ----- ----- ----- 0.593 RESID 47 (K): -1.915 ----- ----- ----- ----- 0.299 RESID 48 (Y): -1.688 0.146 ----- ----- ----- -0.184 RESID 49 (K): 2.255 0.195 ----- ----- ----- -0.411 RESID 50 (H): -1.195 0.231 ----- ----- ----- 0.149 RESID 51 (H): -0.746 -0.083 ----- ----- ----- 0.159 RESID 52 (G): 2.413 ----- ----- ----- ----- 0.319 RESID 53 (T): 2.207 0.372 ----- ----- ----- 0.517 RESID 54 (T): 0.861 0.407 ----- ----- ----- 0.706 RESID 55 (Q): 0.641 0.353 ----- ----- ----- 0.994 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 53 Average Difference: -0.164 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 55 Average Difference: -0.083 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 53 Average Difference: -0.281 +/- 0.402 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 114.515 4.989 RESID 2 (S): HA 4.148 4.148 4.597 -0.449 RESID 2 (S): H 8.216 8.216 8.001 0.215 RESID 3 (M): N 121.232 121.232 121.393 -0.161 RESID 3 (M): HA 4.293 4.293 4.513 -0.220 RESID 3 (M): H 8.370 8.370 8.069 0.301 RESID 4 (G): N 110.044 110.044 107.858 2.186 RESID 4 (G): H 8.509 8.509 8.173 0.336 RESID 5 (K): N 121.232 121.232 121.622 -0.390 RESID 5 (K): HA 4.402 4.402 4.197 0.205 RESID 5 (K): H 8.301 8.301 7.801 0.500 RESID 6 (S): N 120.486 120.486 115.811 4.675 RESID 6 (S): HA 4.305 4.305 4.140 0.165 RESID 6 (S): H 8.215 8.215 8.692 -0.477 RESID 7 (K): N 123.967 123.967 123.527 0.440 RESID 7 (K): HA 4.280 4.280 4.423 -0.143 RESID 7 (K): H 8.504 8.504 8.439 0.065 RESID 8 (E): N 122.475 122.475 126.119 -3.644 RESID 8 (E): HA 4.323 4.323 4.431 -0.108 RESID 8 (E): H 8.386 8.386 8.886 -0.500 RESID 9 (I): N 123.504 123.504 123.059 0.445 RESID 9 (I): HA 4.390 4.390 3.884 0.506 RESID 9 (I): H 8.434 8.434 8.454 -0.020 RESID 10 (S): N 117.254 117.254 116.906 0.348 RESID 10 (S): HA 4.454 4.454 4.159 0.295 RESID 10 (S): H 8.440 8.440 8.368 0.072 RESID 11 (Q): N 121.678 121.678 121.866 -0.188 RESID 11 (Q): HA 4.441 4.441 4.017 0.424 RESID 11 (Q): H 9.073 9.073 7.590 1.483 RESID 12 (D): N 118.249 118.249 120.505 -2.256 RESID 12 (D): HA 4.415 4.415 4.364 0.051 RESID 12 (D): H 8.509 8.509 7.690 0.819 RESID 13 (L): N 122.227 122.227 121.698 0.529 RESID 13 (L): HA 4.179 4.179 3.975 0.204 RESID 13 (L): H 7.739 7.739 8.311 -0.572 RESID 14 (R): N 119.492 119.492 118.896 0.596 RESID 14 (R): HA 3.768 3.768 3.912 -0.144 RESID 14 (R): H 8.456 8.456 8.388 0.068 RESID 15 (K): N 117.503 117.503 119.130 -1.627 RESID 15 (K): HA 3.942 3.942 4.017 -0.075 RESID 15 (K): H 7.835 7.835 7.915 -0.080 RESID 16 (K): N 118.746 118.746 119.884 -1.138 RESID 16 (K): HA 4.139 4.139 4.096 0.043 RESID 16 (K): H 7.642 7.642 7.775 -0.133 RESID 17 (I): N 119.243 119.243 121.386 -2.143 RESID 17 (I): HA 3.430 3.430 3.740 -0.310 RESID 17 (I): H 8.349 8.349 8.416 -0.067 RESID 18 (V): N 118.995 118.995 119.160 -0.165 RESID 18 (V): HA 3.286 3.286 3.300 -0.014 RESID 18 (V): H 7.910 7.910 8.201 -0.291 RESID 19 (D): N 120.735 120.735 119.890 0.845 RESID 19 (D): HA 4.362 4.362 4.332 0.030 RESID 19 (D): H 8.654 8.654 7.479 1.175 RESID 20 (L): N 120.780 120.780 119.476 1.304 RESID 20 (L): HA 4.139 4.139 4.009 0.130 RESID 20 (L): H 8.343 8.343 8.514 -0.171 RESID 21 (H): N 122.724 122.724 118.083 4.641 RESID 21 (H): HA 4.415 4.415 4.287 0.128 RESID 21 (H): H 8.670 8.670 8.146 0.524 RESID 22 (K): N 121.277 121.277 117.185 4.092 RESID 22 (K): HA 3.837 3.837 4.284 -0.447 RESID 22 (K): H 9.097 9.097 7.787 1.310 RESID 23 (S): N 111.785 111.785 113.150 -1.365 RESID 23 (S): HA 4.507 4.507 4.477 0.030 RESID 23 (S): H 7.658 7.658 7.628 0.030 RESID 24 (G): N 108.056 108.056 109.667 -1.611 RESID 24 (G): H 7.669 7.669 7.427 0.242 RESID 25 (S): N 117.752 117.752 120.516 -2.764 RESID 25 (S): HA 4.520 4.520 4.326 0.194 RESID 25 (S): H 7.947 7.947 8.096 -0.149 RESID 26 (S): N 119.954 119.954 117.926 2.028 RESID 26 (S): H 8.749 8.749 8.034 0.715 RESID 27 (L): N 121.232 121.232 122.758 -1.526 RESID 27 (L): HA 4.540 4.540 4.088 0.452 RESID 27 (L): H 8.761 8.761 7.387 1.374 RESID 28 (G): N 105.556 105.556 106.015 -0.459 RESID 28 (G): H 8.843 8.843 7.981 0.862 RESID 29 (A): N 125.956 125.956 124.891 1.065 RESID 29 (A): HA 4.201 4.201 4.097 0.104 RESID 29 (A): H 7.996 7.996 7.247 0.749 RESID 30 (I): N 119.787 119.787 114.874 4.913 RESID 30 (I): HA 3.467 3.467 3.732 -0.265 RESID 30 (I): H 8.439 8.439 7.464 0.975 RESID 31 (S): N 112.282 112.282 117.495 -5.213 RESID 31 (S): HA 4.271 4.271 4.071 0.200 RESID 31 (S): H 8.017 8.017 8.012 0.005 RESID 32 (K): N 118.497 118.497 119.692 -1.195 RESID 32 (K): HA 4.152 4.152 4.114 0.038 RESID 32 (K): H 8.022 8.022 7.645 0.377 RESID 33 (R): N 118.746 118.746 118.389 0.357 RESID 33 (R): HA 4.126 4.126 4.163 -0.037 RESID 33 (R): H 8.226 8.226 7.619 0.607 RESID 34 (L): N 113.774 113.774 117.389 -3.615 RESID 34 (L): HA 4.403 4.403 4.306 0.097 RESID 34 (L): H 8.199 8.199 8.186 0.013 RESID 35 (K): N 116.757 116.757 115.227 1.530 RESID 35 (K): HA 3.995 3.995 4.061 -0.066 RESID 35 (K): H 7.776 7.776 7.744 0.032 RESID 36 (V): N 115.514 115.514 119.195 -3.681 RESID 36 (V): H 7.621 7.621 7.880 -0.259 RESID 37 (P): HA 3.986 3.986 4.420 -0.434 RESID 38 (R): N 127.231 127.231 126.685 0.546 RESID 38 (R): HA 4.425 4.425 3.926 0.499 RESID 38 (R): H 9.180 9.180 8.889 0.291 RESID 39 (S): N 112.531 112.531 113.783 -1.252 RESID 39 (S): HA 4.226 4.226 4.218 0.008 RESID 39 (S): H 8.895 8.895 8.585 0.310 RESID 40 (S): N 118.995 118.995 118.423 0.572 RESID 40 (S): HA 4.481 4.481 4.240 0.241 RESID 40 (S): H 7.284 7.284 7.629 -0.345 RESID 41 (V): N 121.729 121.729 122.190 -0.461 RESID 41 (V): HA 3.411 3.411 3.714 -0.303 RESID 41 (V): H 7.717 7.717 8.077 -0.360 RESID 42 (Q): N 117.503 117.503 119.628 -2.125 RESID 42 (Q): HA 3.885 3.885 3.932 -0.047 RESID 42 (Q): H 8.718 8.718 8.612 0.106 RESID 43 (T): N 115.265 115.265 116.874 -1.609 RESID 43 (T): HA 4.353 4.353 3.982 0.371 RESID 43 (T): H 7.819 7.819 7.433 0.386 RESID 44 (I): N 121.978 121.978 121.537 0.441 RESID 44 (I): HA 3.758 3.758 3.844 -0.086 RESID 44 (I): H 7.761 7.761 7.471 0.290 RESID 45 (V): N 118.992 118.992 117.229 1.763 RESID 45 (V): HA 3.499 3.499 3.021 0.478 RESID 45 (V): H 8.447 8.447 8.443 0.004 RESID 46 (R): N 119.492 119.492 120.081 -0.589 RESID 46 (R): HA 4.014 4.014 3.856 0.158 RESID 46 (R): H 8.247 8.247 7.833 0.414 RESID 47 (K): N 118.000 118.000 119.742 -1.742 RESID 47 (K): H 7.878 7.878 7.685 0.193 RESID 48 (Y): N 119.989 119.989 116.658 3.331 RESID 48 (Y): HA 4.435 4.435 4.528 -0.093 RESID 48 (Y): H 7.942 7.942 7.924 0.018 RESID 49 (K): N 120.735 120.735 120.883 -0.148 RESID 49 (K): HA 3.982 3.982 4.020 -0.038 RESID 49 (K): H 8.135 8.135 7.344 0.791 RESID 50 (H): N 118.000 118.000 120.259 -2.259 RESID 50 (H): HA 4.573 4.573 4.354 0.219 RESID 50 (H): H 8.081 8.081 7.898 0.183 RESID 51 (H): N 119.870 119.870 118.564 1.306 RESID 51 (H): HA 4.614 4.614 4.288 0.326 RESID 51 (H): H 8.361 8.361 8.016 0.345 RESID 52 (G): N 109.796 109.796 104.989 4.807 RESID 52 (G): H 8.429 8.429 8.201 0.228 RESID 53 (T): N 113.525 113.525 117.996 -4.471 RESID 53 (T): HA 4.507 4.507 4.152 0.355 RESID 53 (T): H 8.151 8.151 7.583 0.568 RESID 54 (T): N 116.508 116.508 111.589 4.919 RESID 54 (T): HA 4.395 4.395 4.502 -0.107 RESID 54 (T): H 8.295 8.295 7.565 0.730 RESID 55 (Q): N 122.972 122.972 122.384 0.588 RESID 55 (Q): HA 4.362 4.362 4.302 0.060 RESID 55 (Q): H 8.472 8.472 7.768 0.704 N HA C CA CB H RESID 3 (M): -0.161 -0.220 ----- ----- ----- 0.301 RESID 4 (G): 2.186 ----- ----- ----- ----- 0.336 RESID 5 (K): -0.390 0.205 ----- ----- ----- 0.500 RESID 6 (S): 4.675 0.165 ----- ----- ----- -0.477 RESID 7 (K): 0.440 -0.143 ----- ----- ----- 0.065 RESID 8 (E): -3.644 -0.108 ----- ----- ----- -0.500 RESID 9 (I): 0.445 0.506 ----- ----- ----- -0.020 RESID 10 (S): 0.348 0.295 ----- ----- ----- 0.072 RESID 11 (Q): -0.188 0.424 ----- ----- ----- 1.483 RESID 12 (D): -2.256 0.051 ----- ----- ----- 0.819 RESID 13 (L): 0.529 0.204 ----- ----- ----- -0.572 RESID 14 (R): 0.596 -0.144 ----- ----- ----- 0.068 RESID 15 (K): -1.627 -0.075 ----- ----- ----- -0.080 RESID 16 (K): -1.138 0.043 ----- ----- ----- -0.133 RESID 17 (I): -2.143 -0.310 ----- ----- ----- -0.067 RESID 18 (V): -0.165 -0.014 ----- ----- ----- -0.291 RESID 19 (D): 0.845 0.030 ----- ----- ----- 1.175 RESID 20 (L): 1.304 0.130 ----- ----- ----- -0.171 RESID 21 (H): 4.641 0.128 ----- ----- ----- 0.524 RESID 22 (K): 4.092 -0.447 ----- ----- ----- 1.310 RESID 23 (S): -1.365 0.030 ----- ----- ----- 0.030 RESID 24 (G): -1.611 ----- ----- ----- ----- 0.242 RESID 25 (S): -2.764 0.194 ----- ----- ----- -0.149 RESID 26 (S): 2.028 ----- ----- ----- ----- 0.715 RESID 27 (L): -1.526 0.452 ----- ----- ----- 1.374 RESID 28 (G): -0.459 ----- ----- ----- ----- 0.862 RESID 29 (A): 1.065 0.104 ----- ----- ----- 0.749 RESID 30 (I): 4.913 -0.265 ----- ----- ----- 0.975 RESID 31 (S): -5.213 0.200 ----- ----- ----- 0.005 RESID 32 (K): -1.195 0.038 ----- ----- ----- 0.377 RESID 33 (R): 0.357 -0.037 ----- ----- ----- 0.607 RESID 34 (L): -3.615 0.097 ----- ----- ----- 0.013 RESID 35 (K): 1.530 -0.066 ----- ----- ----- 0.032 RESID 36 (V): -3.681 ----- ----- ----- ----- -0.259 RESID 37 (P): ----- -0.434 ----- ----- ----- ----- RESID 38 (R): 0.546 0.499 ----- ----- ----- 0.291 RESID 39 (S): -1.252 0.008 ----- ----- ----- 0.310 RESID 40 (S): 0.572 0.241 ----- ----- ----- -0.345 RESID 41 (V): -0.461 -0.303 ----- ----- ----- -0.360 RESID 42 (Q): -2.125 -0.047 ----- ----- ----- 0.106 RESID 43 (T): -1.609 0.371 ----- ----- ----- 0.386 RESID 44 (I): 0.441 -0.086 ----- ----- ----- 0.290 RESID 45 (V): 1.763 0.478 ----- ----- ----- 0.004 RESID 46 (R): -0.589 0.158 ----- ----- ----- 0.414 RESID 47 (K): -1.742 ----- ----- ----- ----- 0.193 RESID 48 (Y): 3.331 -0.093 ----- ----- ----- 0.018 RESID 49 (K): -0.148 -0.038 ----- ----- ----- 0.791 RESID 50 (H): -2.259 0.219 ----- ----- ----- 0.183 RESID 51 (H): 1.306 0.326 ----- ----- ----- 0.345 RESID 52 (G): 4.807 ----- ----- ----- ----- 0.228 RESID 53 (T): -4.471 0.355 ----- ----- ----- 0.568 RESID 54 (T): 4.919 -0.107 ----- ----- ----- 0.730 RESID 55 (Q): 0.588 0.060 ----- ----- ----- 0.704 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 53 Average Difference: -0.103 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 55 Average Difference: -0.082 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 53 Average Difference: -0.283 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 117.324 2.180 RESID 2 (S): HA 4.148 4.148 4.421 -0.273 RESID 2 (S): H 8.216 8.216 8.653 -0.437 RESID 3 (M): N 121.232 121.232 120.411 0.821 RESID 3 (M): HA 4.293 4.293 4.633 -0.340 RESID 3 (M): H 8.370 8.370 8.302 0.068 RESID 4 (G): N 110.044 110.044 109.405 0.639 RESID 4 (G): H 8.509 8.509 7.697 0.812 RESID 5 (K): N 121.232 121.232 121.071 0.161 RESID 5 (K): HA 4.402 4.402 4.470 -0.068 RESID 5 (K): H 8.301 8.301 8.266 0.035 RESID 6 (S): N 120.486 120.486 120.610 -0.124 RESID 6 (S): HA 4.305 4.305 4.640 -0.335 RESID 6 (S): H 8.215 8.215 8.662 -0.447 RESID 7 (K): N 123.967 123.967 125.864 -1.897 RESID 7 (K): HA 4.280 4.280 4.329 -0.049 RESID 7 (K): H 8.504 8.504 8.525 -0.021 RESID 8 (E): N 122.475 122.475 119.639 2.836 RESID 8 (E): HA 4.323 4.323 4.433 -0.110 RESID 8 (E): H 8.386 8.386 8.222 0.164 RESID 9 (I): N 123.504 123.504 125.844 -2.340 RESID 9 (I): HA 4.390 4.390 4.368 0.022 RESID 9 (I): H 8.434 8.434 8.376 0.058 RESID 10 (S): N 117.254 117.254 124.409 -7.155 RESID 10 (S): HA 4.454 4.454 4.617 -0.163 RESID 10 (S): H 8.440 8.440 8.609 -0.169 RESID 11 (Q): N 121.678 121.678 126.069 -4.391 RESID 11 (Q): HA 4.441 4.441 4.283 0.158 RESID 11 (Q): H 9.073 9.073 8.286 0.787 RESID 12 (D): N 118.249 118.249 119.928 -1.679 RESID 12 (D): HA 4.415 4.415 4.390 0.025 RESID 12 (D): H 8.509 8.509 8.656 -0.147 RESID 13 (L): N 122.227 122.227 119.779 2.448 RESID 13 (L): HA 4.179 4.179 4.077 0.102 RESID 13 (L): H 7.739 7.739 7.962 -0.223 RESID 14 (R): N 119.492 119.492 118.073 1.419 RESID 14 (R): HA 3.768 3.768 4.022 -0.254 RESID 14 (R): H 8.456 8.456 8.485 -0.029 RESID 15 (K): N 117.503 117.503 119.517 -2.014 RESID 15 (K): HA 3.942 3.942 4.128 -0.186 RESID 15 (K): H 7.835 7.835 7.475 0.360 RESID 16 (K): N 118.746 118.746 121.120 -2.374 RESID 16 (K): HA 4.139 4.139 4.059 0.080 RESID 16 (K): H 7.642 7.642 8.098 -0.456 RESID 17 (I): N 119.243 119.243 119.743 -0.500 RESID 17 (I): HA 3.430 3.430 3.872 -0.442 RESID 17 (I): H 8.349 8.349 8.369 -0.020 RESID 18 (V): N 118.995 118.995 120.209 -1.214 RESID 18 (V): HA 3.286 3.286 3.314 -0.028 RESID 18 (V): H 7.910 7.910 7.251 0.659 RESID 19 (D): N 120.735 120.735 119.952 0.783 RESID 19 (D): HA 4.362 4.362 4.371 -0.009 RESID 19 (D): H 8.654 8.654 8.097 0.557 RESID 20 (L): N 120.780 120.780 117.166 3.614 RESID 20 (L): HA 4.139 4.139 4.292 -0.153 RESID 20 (L): H 8.343 8.343 8.413 -0.070 RESID 21 (H): N 122.724 122.724 117.657 5.067 RESID 21 (H): HA 4.415 4.415 4.468 -0.053 RESID 21 (H): H 8.670 8.670 7.675 0.995 RESID 22 (K): N 121.277 121.277 118.634 2.643 RESID 22 (K): HA 3.837 3.837 4.239 -0.402 RESID 22 (K): H 9.097 9.097 7.547 1.550 RESID 23 (S): N 111.785 111.785 112.827 -1.042 RESID 23 (S): HA 4.507 4.507 4.394 0.113 RESID 23 (S): H 7.658 7.658 7.648 0.010 RESID 24 (G): N 108.056 108.056 110.731 -2.675 RESID 24 (G): H 7.669 7.669 8.421 -0.752 RESID 25 (S): N 117.752 117.752 117.032 0.720 RESID 25 (S): HA 4.520 4.520 4.362 0.158 RESID 25 (S): H 7.947 7.947 7.514 0.433 RESID 26 (S): N 119.954 119.954 115.884 4.070 RESID 26 (S): H 8.749 8.749 8.107 0.642 RESID 27 (L): N 121.232 121.232 123.880 -2.648 RESID 27 (L): HA 4.540 4.540 3.961 0.579 RESID 27 (L): H 8.761 8.761 7.460 1.301 RESID 28 (G): N 105.556 105.556 105.573 -0.017 RESID 28 (G): H 8.843 8.843 8.773 0.070 RESID 29 (A): N 125.956 125.956 124.414 1.542 RESID 29 (A): HA 4.201 4.201 4.144 0.057 RESID 29 (A): H 7.996 7.996 7.604 0.392 RESID 30 (I): N 119.787 119.787 115.851 3.936 RESID 30 (I): HA 3.467 3.467 3.715 -0.248 RESID 30 (I): H 8.439 8.439 7.930 0.509 RESID 31 (S): N 112.282 112.282 116.195 -3.913 RESID 31 (S): HA 4.271 4.271 4.151 0.120 RESID 31 (S): H 8.017 8.017 8.393 -0.376 RESID 32 (K): N 118.497 118.497 122.987 -4.490 RESID 32 (K): HA 4.152 4.152 4.162 -0.010 RESID 32 (K): H 8.022 8.022 7.360 0.662 RESID 33 (R): N 118.746 118.746 118.692 0.054 RESID 33 (R): HA 4.126 4.126 4.123 0.003 RESID 33 (R): H 8.226 8.226 8.113 0.113 RESID 34 (L): N 113.774 113.774 117.379 -3.605 RESID 34 (L): HA 4.403 4.403 4.344 0.059 RESID 34 (L): H 8.199 8.199 8.162 0.037 RESID 35 (K): N 116.757 116.757 115.708 1.049 RESID 35 (K): HA 3.995 3.995 4.091 -0.096 RESID 35 (K): H 7.776 7.776 7.991 -0.215 RESID 36 (V): N 115.514 115.514 120.324 -4.810 RESID 36 (V): H 7.621 7.621 7.596 0.025 RESID 37 (P): HA 3.986 3.986 4.594 -0.608 RESID 38 (R): N 127.231 127.231 126.707 0.524 RESID 38 (R): HA 4.425 4.425 3.919 0.506 RESID 38 (R): H 9.180 9.180 8.785 0.395 RESID 39 (S): N 112.531 112.531 115.531 -3.000 RESID 39 (S): HA 4.226 4.226 4.412 -0.186 RESID 39 (S): H 8.895 8.895 8.421 0.474 RESID 40 (S): N 118.995 118.995 118.349 0.646 RESID 40 (S): HA 4.481 4.481 4.314 0.167 RESID 40 (S): H 7.284 7.284 8.044 -0.760 RESID 41 (V): N 121.729 121.729 122.038 -0.309 RESID 41 (V): HA 3.411 3.411 3.780 -0.369 RESID 41 (V): H 7.717 7.717 8.447 -0.730 RESID 42 (Q): N 117.503 117.503 118.193 -0.690 RESID 42 (Q): HA 3.885 3.885 4.069 -0.184 RESID 42 (Q): H 8.718 8.718 7.742 0.976 RESID 43 (T): N 115.265 115.265 117.155 -1.890 RESID 43 (T): HA 4.353 4.353 4.016 0.337 RESID 43 (T): H 7.819 7.819 7.548 0.271 RESID 44 (I): N 121.978 121.978 121.597 0.381 RESID 44 (I): HA 3.758 3.758 3.919 -0.161 RESID 44 (I): H 7.761 7.761 7.616 0.145 RESID 45 (V): N 118.992 118.992 115.586 3.406 RESID 45 (V): HA 3.499 3.499 3.718 -0.219 RESID 45 (V): H 8.447 8.447 7.455 0.992 RESID 46 (R): N 119.492 119.492 121.564 -2.072 RESID 46 (R): HA 4.014 4.014 4.043 -0.029 RESID 46 (R): H 8.247 8.247 7.812 0.435 RESID 47 (K): N 118.000 118.000 118.658 -0.658 RESID 47 (K): H 7.878 7.878 7.641 0.237 RESID 48 (Y): N 119.989 119.989 122.702 -2.713 RESID 48 (Y): HA 4.435 4.435 4.107 0.328 RESID 48 (Y): H 7.942 7.942 8.041 -0.099 RESID 49 (K): N 120.735 120.735 119.045 1.690 RESID 49 (K): HA 3.982 3.982 3.646 0.336 RESID 49 (K): H 8.135 8.135 7.725 0.410 RESID 50 (H): N 118.000 118.000 118.753 -0.753 RESID 50 (H): HA 4.573 4.573 4.280 0.293 RESID 50 (H): H 8.081 8.081 7.828 0.253 RESID 51 (H): N 119.870 119.870 117.740 2.130 RESID 51 (H): HA 4.614 4.614 4.333 0.281 RESID 51 (H): H 8.361 8.361 8.323 0.038 RESID 52 (G): N 109.796 109.796 105.123 4.673 RESID 52 (G): H 8.429 8.429 7.628 0.801 RESID 53 (T): N 113.525 113.525 115.958 -2.433 RESID 53 (T): HA 4.507 4.507 4.099 0.408 RESID 53 (T): H 8.151 8.151 7.251 0.900 RESID 54 (T): N 116.508 116.508 113.053 3.455 RESID 54 (T): HA 4.395 4.395 4.455 -0.060 RESID 54 (T): H 8.295 8.295 7.480 0.815 RESID 55 (Q): N 122.972 122.972 119.821 3.151 RESID 55 (Q): HA 4.362 4.362 4.052 0.310 RESID 55 (Q): H 8.472 8.472 8.187 0.285 N HA C CA CB H RESID 3 (M): 0.821 -0.340 ----- ----- ----- 0.068 RESID 4 (G): 0.639 ----- ----- ----- ----- 0.812 RESID 5 (K): 0.161 -0.068 ----- ----- ----- 0.035 RESID 6 (S): -0.124 -0.335 ----- ----- ----- -0.447 RESID 7 (K): -1.897 -0.049 ----- ----- ----- -0.021 RESID 8 (E): 2.836 -0.110 ----- ----- ----- 0.164 RESID 9 (I): -2.340 0.022 ----- ----- ----- 0.058 RESID 10 (S): -7.155 -0.163 ----- ----- ----- -0.169 RESID 11 (Q): -4.391 0.158 ----- ----- ----- 0.787 RESID 12 (D): -1.679 0.025 ----- ----- ----- -0.147 RESID 13 (L): 2.448 0.102 ----- ----- ----- -0.223 RESID 14 (R): 1.419 -0.254 ----- ----- ----- -0.029 RESID 15 (K): -2.014 -0.186 ----- ----- ----- 0.360 RESID 16 (K): -2.374 0.080 ----- ----- ----- -0.456 RESID 17 (I): -0.500 -0.442 ----- ----- ----- -0.020 RESID 18 (V): -1.214 -0.028 ----- ----- ----- 0.659 RESID 19 (D): 0.783 -0.009 ----- ----- ----- 0.557 RESID 20 (L): 3.614 -0.153 ----- ----- ----- -0.070 RESID 21 (H): 5.067 -0.053 ----- ----- ----- 0.995 RESID 22 (K): 2.643 -0.402 ----- ----- ----- 1.550 RESID 23 (S): -1.042 0.113 ----- ----- ----- 0.010 RESID 24 (G): -2.675 ----- ----- ----- ----- -0.752 RESID 25 (S): 0.720 0.158 ----- ----- ----- 0.433 RESID 26 (S): 4.070 ----- ----- ----- ----- 0.642 RESID 27 (L): -2.648 0.579 ----- ----- ----- 1.301 RESID 28 (G): -0.017 ----- ----- ----- ----- 0.070 RESID 29 (A): 1.542 0.057 ----- ----- ----- 0.392 RESID 30 (I): 3.936 -0.248 ----- ----- ----- 0.509 RESID 31 (S): -3.913 0.120 ----- ----- ----- -0.376 RESID 32 (K): -4.490 -0.010 ----- ----- ----- 0.662 RESID 33 (R): 0.054 0.003 ----- ----- ----- 0.113 RESID 34 (L): -3.605 0.059 ----- ----- ----- 0.037 RESID 35 (K): 1.049 -0.096 ----- ----- ----- -0.215 RESID 36 (V): -4.810 ----- ----- ----- ----- 0.025 RESID 37 (P): ----- -0.608 ----- ----- ----- ----- RESID 38 (R): 0.524 0.506 ----- ----- ----- 0.395 RESID 39 (S): -3.000 -0.186 ----- ----- ----- 0.474 RESID 40 (S): 0.646 0.167 ----- ----- ----- -0.760 RESID 41 (V): -0.309 -0.369 ----- ----- ----- -0.730 RESID 42 (Q): -0.690 -0.184 ----- ----- ----- 0.976 RESID 43 (T): -1.890 0.337 ----- ----- ----- 0.271 RESID 44 (I): 0.381 -0.161 ----- ----- ----- 0.145 RESID 45 (V): 3.406 -0.219 ----- ----- ----- 0.992 RESID 46 (R): -2.072 -0.029 ----- ----- ----- 0.435 RESID 47 (K): -0.658 ----- ----- ----- ----- 0.237 RESID 48 (Y): -2.713 0.328 ----- ----- ----- -0.099 RESID 49 (K): 1.690 0.336 ----- ----- ----- 0.410 RESID 50 (H): -0.753 0.293 ----- ----- ----- 0.253 RESID 51 (H): 2.130 0.281 ----- ----- ----- 0.038 RESID 52 (G): 4.673 ----- ----- ----- ----- 0.801 RESID 53 (T): -2.433 0.408 ----- ----- ----- 0.900 RESID 54 (T): 3.455 -0.060 ----- ----- ----- 0.815 RESID 55 (Q): 3.151 0.310 ----- ----- ----- 0.285 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 53 Average Difference: 0.139 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 55 Average Difference: -0.030 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 53 Average Difference: -0.240 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 120.136 -0.632 RESID 2 (S): HA 4.148 4.148 4.802 -0.654 RESID 2 (S): H 8.216 8.216 8.287 -0.071 RESID 3 (M): N 121.232 121.232 121.632 -0.400 RESID 3 (M): HA 4.293 4.293 4.888 -0.595 RESID 3 (M): H 8.370 8.370 8.359 0.011 RESID 4 (G): N 110.044 110.044 109.936 0.108 RESID 4 (G): H 8.509 8.509 8.288 0.221 RESID 5 (K): N 121.232 121.232 122.264 -1.032 RESID 5 (K): HA 4.402 4.402 4.092 0.310 RESID 5 (K): H 8.301 8.301 8.256 0.045 RESID 6 (S): N 120.486 120.486 118.528 1.958 RESID 6 (S): HA 4.305 4.305 4.507 -0.202 RESID 6 (S): H 8.215 8.215 8.635 -0.420 RESID 7 (K): N 123.967 123.967 128.443 -4.476 RESID 7 (K): HA 4.280 4.280 4.356 -0.076 RESID 7 (K): H 8.504 8.504 8.339 0.165 RESID 8 (E): N 122.475 122.475 118.752 3.723 RESID 8 (E): HA 4.323 4.323 4.074 0.249 RESID 8 (E): H 8.386 8.386 8.430 -0.044 RESID 9 (I): N 123.504 123.504 118.903 4.601 RESID 9 (I): HA 4.390 4.390 3.837 0.553 RESID 9 (I): H 8.434 8.434 8.289 0.145 RESID 10 (S): N 117.254 117.254 121.275 -4.021 RESID 10 (S): HA 4.454 4.454 4.351 0.103 RESID 10 (S): H 8.440 8.440 8.588 -0.148 RESID 11 (Q): N 121.678 121.678 126.852 -5.174 RESID 11 (Q): HA 4.441 4.441 3.950 0.491 RESID 11 (Q): H 9.073 9.073 8.695 0.378 RESID 12 (D): N 118.249 118.249 120.433 -2.184 RESID 12 (D): HA 4.415 4.415 4.426 -0.011 RESID 12 (D): H 8.509 8.509 8.422 0.087 RESID 13 (L): N 122.227 122.227 120.558 1.669 RESID 13 (L): HA 4.179 4.179 4.090 0.089 RESID 13 (L): H 7.739 7.739 7.747 -0.008 RESID 14 (R): N 119.492 119.492 118.849 0.643 RESID 14 (R): HA 3.768 3.768 3.921 -0.153 RESID 14 (R): H 8.456 8.456 8.432 0.024 RESID 15 (K): N 117.503 117.503 119.016 -1.513 RESID 15 (K): HA 3.942 3.942 4.100 -0.158 RESID 15 (K): H 7.835 7.835 8.225 -0.390 RESID 16 (K): N 118.746 118.746 120.153 -1.407 RESID 16 (K): HA 4.139 4.139 4.069 0.070 RESID 16 (K): H 7.642 7.642 8.287 -0.645 RESID 17 (I): N 119.243 119.243 120.596 -1.353 RESID 17 (I): HA 3.430 3.430 3.753 -0.323 RESID 17 (I): H 8.349 8.349 8.346 0.003 RESID 18 (V): N 118.995 118.995 120.621 -1.626 RESID 18 (V): HA 3.286 3.286 3.436 -0.150 RESID 18 (V): H 7.910 7.910 7.478 0.432 RESID 19 (D): N 120.735 120.735 120.549 0.186 RESID 19 (D): HA 4.362 4.362 4.367 -0.005 RESID 19 (D): H 8.654 8.654 7.879 0.775 RESID 20 (L): N 120.780 120.780 116.998 3.782 RESID 20 (L): HA 4.139 4.139 4.177 -0.038 RESID 20 (L): H 8.343 8.343 8.120 0.223 RESID 21 (H): N 122.724 122.724 115.860 6.864 RESID 21 (H): HA 4.415 4.415 4.406 0.009 RESID 21 (H): H 8.670 8.670 7.515 1.155 RESID 22 (K): N 121.277 121.277 118.362 2.915 RESID 22 (K): HA 3.837 3.837 4.346 -0.508 RESID 22 (K): H 9.097 9.097 7.572 1.525 RESID 23 (S): N 111.785 111.785 114.430 -2.645 RESID 23 (S): HA 4.507 4.507 4.313 0.194 RESID 23 (S): H 7.658 7.658 7.770 -0.112 RESID 24 (G): N 108.056 108.056 109.650 -1.594 RESID 24 (G): H 7.669 7.669 7.753 -0.084 RESID 25 (S): N 117.752 117.752 120.568 -2.816 RESID 25 (S): HA 4.520 4.520 4.573 -0.053 RESID 25 (S): H 7.947 7.947 8.609 -0.662 RESID 26 (S): N 119.954 119.954 119.092 0.862 RESID 26 (S): H 8.749 8.749 8.270 0.479 RESID 27 (L): N 121.232 121.232 121.848 -0.616 RESID 27 (L): HA 4.540 4.540 3.939 0.601 RESID 27 (L): H 8.761 8.761 7.352 1.409 RESID 28 (G): N 105.556 105.556 105.971 -0.415 RESID 28 (G): H 8.843 8.843 7.770 1.073 RESID 29 (A): N 125.956 125.956 124.174 1.782 RESID 29 (A): HA 4.201 4.201 4.055 0.146 RESID 29 (A): H 7.996 7.996 7.579 0.417 RESID 30 (I): N 119.787 119.787 118.635 1.152 RESID 30 (I): HA 3.467 3.467 3.568 -0.101 RESID 30 (I): H 8.439 8.439 7.701 0.738 RESID 31 (S): N 112.282 112.282 115.320 -3.038 RESID 31 (S): HA 4.271 4.271 4.250 0.021 RESID 31 (S): H 8.017 8.017 7.841 0.176 RESID 32 (K): N 118.497 118.497 121.432 -2.935 RESID 32 (K): HA 4.152 4.152 4.196 -0.044 RESID 32 (K): H 8.022 8.022 7.695 0.327 RESID 33 (R): N 118.746 118.746 117.820 0.926 RESID 33 (R): HA 4.126 4.126 4.188 -0.062 RESID 33 (R): H 8.226 8.226 8.105 0.121 RESID 34 (L): N 113.774 113.774 117.574 -3.800 RESID 34 (L): HA 4.403 4.403 4.264 0.139 RESID 34 (L): H 8.199 8.199 7.821 0.378 RESID 35 (K): N 116.757 116.757 115.183 1.574 RESID 35 (K): HA 3.995 3.995 4.076 -0.081 RESID 35 (K): H 7.776 7.776 7.695 0.081 RESID 36 (V): N 115.514 115.514 115.100 0.414 RESID 36 (V): H 7.621 7.621 7.671 -0.050 RESID 37 (P): HA 3.986 3.986 4.555 -0.569 RESID 38 (R): N 127.231 127.231 124.751 2.480 RESID 38 (R): HA 4.425 4.425 3.954 0.471 RESID 38 (R): H 9.180 9.180 8.822 0.358 RESID 39 (S): N 112.531 112.531 114.316 -1.785 RESID 39 (S): HA 4.226 4.226 4.284 -0.058 RESID 39 (S): H 8.895 8.895 8.504 0.391 RESID 40 (S): N 118.995 118.995 118.365 0.630 RESID 40 (S): HA 4.481 4.481 4.258 0.223 RESID 40 (S): H 7.284 7.284 7.583 -0.299 RESID 41 (V): N 121.729 121.729 122.831 -1.102 RESID 41 (V): HA 3.411 3.411 3.621 -0.210 RESID 41 (V): H 7.717 7.717 7.898 -0.181 RESID 42 (Q): N 117.503 117.503 117.698 -0.195 RESID 42 (Q): HA 3.885 3.885 4.087 -0.202 RESID 42 (Q): H 8.718 8.718 8.655 0.063 RESID 43 (T): N 115.265 115.265 117.770 -2.505 RESID 43 (T): HA 4.353 4.353 4.072 0.281 RESID 43 (T): H 7.819 7.819 7.959 -0.140 RESID 44 (I): N 121.978 121.978 122.231 -0.253 RESID 44 (I): HA 3.758 3.758 3.954 -0.196 RESID 44 (I): H 7.761 7.761 8.220 -0.459 RESID 45 (V): N 118.992 118.992 118.579 0.413 RESID 45 (V): HA 3.499 3.499 3.600 -0.101 RESID 45 (V): H 8.447 8.447 8.364 0.083 RESID 46 (R): N 119.492 119.492 120.887 -1.395 RESID 46 (R): HA 4.014 4.014 4.107 -0.093 RESID 46 (R): H 8.247 8.247 7.846 0.401 RESID 47 (K): N 118.000 118.000 119.604 -1.604 RESID 47 (K): H 7.878 7.878 7.919 -0.041 RESID 48 (Y): N 119.989 119.989 120.234 -0.245 RESID 48 (Y): HA 4.435 4.435 4.035 0.400 RESID 48 (Y): H 7.942 7.942 8.533 -0.591 RESID 49 (K): N 120.735 120.735 117.804 2.931 RESID 49 (K): HA 3.982 3.982 3.458 0.524 RESID 49 (K): H 8.135 8.135 8.214 -0.079 RESID 50 (H): N 118.000 118.000 119.811 -1.811 RESID 50 (H): HA 4.573 4.573 4.213 0.360 RESID 50 (H): H 8.081 8.081 8.256 -0.175 RESID 51 (H): N 119.870 119.870 118.035 1.835 RESID 51 (H): HA 4.614 4.614 4.289 0.325 RESID 51 (H): H 8.361 8.361 8.407 -0.046 RESID 52 (G): N 109.796 109.796 105.302 4.494 RESID 52 (G): H 8.429 8.429 8.300 0.129 RESID 53 (T): N 113.525 113.525 117.033 -3.508 RESID 53 (T): HA 4.507 4.507 4.219 0.288 RESID 53 (T): H 8.151 8.151 7.538 0.613 RESID 54 (T): N 116.508 116.508 116.537 -0.029 RESID 54 (T): HA 4.395 4.395 4.273 0.122 RESID 54 (T): H 8.295 8.295 7.575 0.720 RESID 55 (Q): N 122.972 122.972 123.406 -0.434 RESID 55 (Q): HA 4.362 4.362 4.008 0.354 RESID 55 (Q): H 8.472 8.472 8.393 0.079 N HA C CA CB H RESID 3 (M): -0.400 -0.595 ----- ----- ----- 0.011 RESID 4 (G): 0.108 ----- ----- ----- ----- 0.221 RESID 5 (K): -1.032 0.310 ----- ----- ----- 0.045 RESID 6 (S): 1.958 -0.202 ----- ----- ----- -0.420 RESID 7 (K): -4.476 -0.076 ----- ----- ----- 0.165 RESID 8 (E): 3.723 0.249 ----- ----- ----- -0.044 RESID 9 (I): 4.601 0.553 ----- ----- ----- 0.145 RESID 10 (S): -4.021 0.103 ----- ----- ----- -0.148 RESID 11 (Q): -5.174 0.491 ----- ----- ----- 0.378 RESID 12 (D): -2.184 -0.011 ----- ----- ----- 0.087 RESID 13 (L): 1.669 0.089 ----- ----- ----- -0.008 RESID 14 (R): 0.643 -0.153 ----- ----- ----- 0.024 RESID 15 (K): -1.513 -0.158 ----- ----- ----- -0.390 RESID 16 (K): -1.407 0.070 ----- ----- ----- -0.645 RESID 17 (I): -1.353 -0.323 ----- ----- ----- 0.003 RESID 18 (V): -1.626 -0.150 ----- ----- ----- 0.432 RESID 19 (D): 0.186 -0.005 ----- ----- ----- 0.775 RESID 20 (L): 3.782 -0.038 ----- ----- ----- 0.223 RESID 21 (H): 6.864 0.009 ----- ----- ----- 1.155 RESID 22 (K): 2.915 -0.508 ----- ----- ----- 1.525 RESID 23 (S): -2.645 0.194 ----- ----- ----- -0.112 RESID 24 (G): -1.594 ----- ----- ----- ----- -0.084 RESID 25 (S): -2.816 -0.053 ----- ----- ----- -0.662 RESID 26 (S): 0.862 ----- ----- ----- ----- 0.479 RESID 27 (L): -0.616 0.601 ----- ----- ----- 1.409 RESID 28 (G): -0.415 ----- ----- ----- ----- 1.073 RESID 29 (A): 1.782 0.146 ----- ----- ----- 0.417 RESID 30 (I): 1.152 -0.101 ----- ----- ----- 0.738 RESID 31 (S): -3.038 0.021 ----- ----- ----- 0.176 RESID 32 (K): -2.935 -0.044 ----- ----- ----- 0.327 RESID 33 (R): 0.926 -0.062 ----- ----- ----- 0.121 RESID 34 (L): -3.800 0.139 ----- ----- ----- 0.378 RESID 35 (K): 1.574 -0.081 ----- ----- ----- 0.081 RESID 36 (V): 0.414 ----- ----- ----- ----- -0.050 RESID 37 (P): ----- -0.569 ----- ----- ----- ----- RESID 38 (R): 2.480 0.471 ----- ----- ----- 0.358 RESID 39 (S): -1.785 -0.058 ----- ----- ----- 0.391 RESID 40 (S): 0.630 0.223 ----- ----- ----- -0.299 RESID 41 (V): -1.102 -0.210 ----- ----- ----- -0.181 RESID 42 (Q): -0.195 -0.202 ----- ----- ----- 0.063 RESID 43 (T): -2.505 0.281 ----- ----- ----- -0.140 RESID 44 (I): -0.253 -0.196 ----- ----- ----- -0.459 RESID 45 (V): 0.413 -0.101 ----- ----- ----- 0.083 RESID 46 (R): -1.395 -0.093 ----- ----- ----- 0.401 RESID 47 (K): -1.604 ----- ----- ----- ----- -0.041 RESID 48 (Y): -0.245 0.400 ----- ----- ----- -0.591 RESID 49 (K): 2.931 0.524 ----- ----- ----- -0.079 RESID 50 (H): -1.811 0.360 ----- ----- ----- -0.175 RESID 51 (H): 1.835 0.325 ----- ----- ----- -0.046 RESID 52 (G): 4.494 ----- ----- ----- ----- 0.129 RESID 53 (T): -3.508 0.288 ----- ----- ----- 0.613 RESID 54 (T): -0.029 0.122 ----- ----- ----- 0.720 RESID 55 (Q): -0.434 0.354 ----- ----- ----- 0.079 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 53 Average Difference: 0.200 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 55 Average Difference: -0.066 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 53 Average Difference: -0.162 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 115.607 3.897 RESID 2 (S): HA 4.148 4.148 4.603 -0.455 RESID 2 (S): H 8.216 8.216 8.553 -0.337 RESID 3 (M): N 121.232 121.232 120.297 0.935 RESID 3 (M): HA 4.293 4.293 4.697 -0.404 RESID 3 (M): H 8.370 8.370 7.960 0.410 RESID 4 (G): N 110.044 110.044 108.266 1.778 RESID 4 (G): H 8.509 8.509 8.446 0.063 RESID 5 (K): N 121.232 121.232 122.467 -1.235 RESID 5 (K): HA 4.402 4.402 4.298 0.104 RESID 5 (K): H 8.301 8.301 8.161 0.140 RESID 6 (S): N 120.486 120.486 114.351 6.135 RESID 6 (S): HA 4.305 4.305 4.240 0.065 RESID 6 (S): H 8.215 8.215 8.011 0.203 RESID 7 (K): N 123.967 123.967 121.717 2.250 RESID 7 (K): HA 4.280 4.280 4.514 -0.234 RESID 7 (K): H 8.504 8.504 8.296 0.208 RESID 8 (E): N 122.475 122.475 122.420 0.055 RESID 8 (E): HA 4.323 4.323 4.476 -0.153 RESID 8 (E): H 8.386 8.386 8.530 -0.144 RESID 9 (I): N 123.504 123.504 122.029 1.475 RESID 9 (I): HA 4.390 4.390 4.238 0.152 RESID 9 (I): H 8.434 8.434 8.291 0.143 RESID 10 (S): N 117.254 117.254 120.545 -3.291 RESID 10 (S): HA 4.454 4.454 4.591 -0.137 RESID 10 (S): H 8.440 8.440 8.457 -0.017 RESID 11 (Q): N 121.678 121.678 122.986 -1.308 RESID 11 (Q): HA 4.441 4.441 4.133 0.308 RESID 11 (Q): H 9.073 9.073 8.871 0.202 RESID 12 (D): N 118.249 118.249 119.790 -1.541 RESID 12 (D): HA 4.415 4.415 4.287 0.128 RESID 12 (D): H 8.509 8.509 8.747 -0.238 RESID 13 (L): N 122.227 122.227 120.693 1.534 RESID 13 (L): HA 4.179 4.179 4.107 0.072 RESID 13 (L): H 7.739 7.739 7.511 0.228 RESID 14 (R): N 119.492 119.492 119.277 0.215 RESID 14 (R): HA 3.768 3.768 3.954 -0.186 RESID 14 (R): H 8.456 8.456 7.592 0.864 RESID 15 (K): N 117.503 117.503 118.810 -1.307 RESID 15 (K): HA 3.942 3.942 4.001 -0.059 RESID 15 (K): H 7.835 7.835 8.404 -0.569 RESID 16 (K): N 118.746 118.746 120.766 -2.020 RESID 16 (K): HA 4.139 4.139 3.984 0.155 RESID 16 (K): H 7.642 7.642 7.904 -0.262 RESID 17 (I): N 119.243 119.243 119.601 -0.358 RESID 17 (I): HA 3.430 3.430 3.701 -0.271 RESID 17 (I): H 8.349 8.349 7.866 0.483 RESID 18 (V): N 118.995 118.995 120.724 -1.729 RESID 18 (V): HA 3.286 3.286 3.438 -0.152 RESID 18 (V): H 7.910 7.910 7.453 0.457 RESID 19 (D): N 120.735 120.735 120.456 0.279 RESID 19 (D): HA 4.362 4.362 4.334 0.028 RESID 19 (D): H 8.654 8.654 8.244 0.410 RESID 20 (L): N 120.780 120.780 119.351 1.429 RESID 20 (L): HA 4.139 4.139 4.056 0.083 RESID 20 (L): H 8.343 8.343 8.321 0.022 RESID 21 (H): N 122.724 122.724 119.307 3.417 RESID 21 (H): HA 4.415 4.415 4.290 0.125 RESID 21 (H): H 8.670 8.670 7.752 0.918 RESID 22 (K): N 121.277 121.277 118.160 3.117 RESID 22 (K): HA 3.837 3.837 4.047 -0.210 RESID 22 (K): H 9.097 9.097 7.917 1.180 RESID 23 (S): N 111.785 111.785 112.425 -0.640 RESID 23 (S): HA 4.507 4.507 4.363 0.144 RESID 23 (S): H 7.658 7.658 7.893 -0.235 RESID 24 (G): N 108.056 108.056 109.531 -1.475 RESID 24 (G): H 7.669 7.669 8.063 -0.394 RESID 25 (S): N 117.752 117.752 115.414 2.338 RESID 25 (S): HA 4.520 4.520 4.535 -0.015 RESID 25 (S): H 7.947 7.947 8.018 -0.071 RESID 26 (S): N 119.954 119.954 121.735 -1.781 RESID 26 (S): H 8.749 8.749 8.553 0.196 RESID 27 (L): N 121.232 121.232 122.875 -1.643 RESID 27 (L): HA 4.540 4.540 4.108 0.432 RESID 27 (L): H 8.761 8.761 7.982 0.779 RESID 28 (G): N 105.556 105.556 106.796 -1.240 RESID 28 (G): H 8.843 8.843 8.184 0.659 RESID 29 (A): N 125.956 125.956 124.606 1.350 RESID 29 (A): HA 4.201 4.201 4.105 0.096 RESID 29 (A): H 7.996 7.996 7.726 0.270 RESID 30 (I): N 119.787 119.787 118.124 1.663 RESID 30 (I): HA 3.467 3.467 3.563 -0.096 RESID 30 (I): H 8.439 8.439 7.857 0.582 RESID 31 (S): N 112.282 112.282 116.032 -3.750 RESID 31 (S): HA 4.271 4.271 4.207 0.064 RESID 31 (S): H 8.017 8.017 8.058 -0.041 RESID 32 (K): N 118.497 118.497 120.219 -1.722 RESID 32 (K): HA 4.152 4.152 4.348 -0.196 RESID 32 (K): H 8.022 8.022 7.519 0.503 RESID 33 (R): N 118.746 118.746 117.905 0.841 RESID 33 (R): HA 4.126 4.126 4.229 -0.103 RESID 33 (R): H 8.226 8.226 8.164 0.062 RESID 34 (L): N 113.774 113.774 117.198 -3.424 RESID 34 (L): HA 4.403 4.403 4.572 -0.169 RESID 34 (L): H 8.199 8.199 7.991 0.208 RESID 35 (K): N 116.757 116.757 114.862 1.895 RESID 35 (K): HA 3.995 3.995 4.103 -0.107 RESID 35 (K): H 7.776 7.776 7.681 0.095 RESID 36 (V): N 115.514 115.514 121.421 -5.907 RESID 36 (V): H 7.621 7.621 7.639 -0.018 RESID 37 (P): HA 3.986 3.986 4.691 -0.705 RESID 38 (R): N 127.231 127.231 120.607 6.624 RESID 38 (R): HA 4.425 4.425 4.040 0.385 RESID 38 (R): H 9.180 9.180 8.752 0.428 RESID 39 (S): N 112.531 112.531 115.717 -3.186 RESID 39 (S): HA 4.226 4.226 4.246 -0.020 RESID 39 (S): H 8.895 8.895 8.615 0.280 RESID 40 (S): N 118.995 118.995 117.752 1.243 RESID 40 (S): HA 4.481 4.481 4.529 -0.048 RESID 40 (S): H 7.284 7.284 7.790 -0.506 RESID 41 (V): N 121.729 121.729 123.888 -2.159 RESID 41 (V): HA 3.411 3.411 3.720 -0.308 RESID 41 (V): H 7.717 7.717 7.649 0.068 RESID 42 (Q): N 117.503 117.503 117.926 -0.423 RESID 42 (Q): HA 3.885 3.885 4.031 -0.146 RESID 42 (Q): H 8.718 8.718 8.607 0.111 RESID 43 (T): N 115.265 115.265 112.089 3.176 RESID 43 (T): HA 4.353 4.353 4.105 0.248 RESID 43 (T): H 7.819 7.819 7.638 0.181 RESID 44 (I): N 121.978 121.978 122.696 -0.718 RESID 44 (I): HA 3.758 3.758 4.089 -0.331 RESID 44 (I): H 7.761 7.761 7.478 0.283 RESID 45 (V): N 118.992 118.992 117.123 1.869 RESID 45 (V): HA 3.499 3.499 3.228 0.271 RESID 45 (V): H 8.447 8.447 8.452 -0.005 RESID 46 (R): N 119.492 119.492 118.569 0.923 RESID 46 (R): HA 4.014 4.014 4.002 0.012 RESID 46 (R): H 8.247 8.247 7.602 0.645 RESID 47 (K): N 118.000 118.000 120.957 -2.957 RESID 47 (K): H 7.878 7.878 7.441 0.437 RESID 48 (Y): N 119.989 119.989 116.770 3.219 RESID 48 (Y): HA 4.435 4.435 4.316 0.119 RESID 48 (Y): H 7.942 7.942 7.909 0.033 RESID 49 (K): N 120.735 120.735 118.894 1.841 RESID 49 (K): HA 3.982 3.982 3.963 0.019 RESID 49 (K): H 8.135 8.135 7.123 1.012 RESID 50 (H): N 118.000 118.000 120.223 -2.223 RESID 50 (H): HA 4.573 4.573 4.266 0.307 RESID 50 (H): H 8.081 8.081 7.564 0.517 RESID 51 (H): N 119.870 119.870 118.568 1.302 RESID 51 (H): HA 4.614 4.614 4.258 0.356 RESID 51 (H): H 8.361 8.361 8.653 -0.292 RESID 52 (G): N 109.796 109.796 104.379 5.417 RESID 52 (G): H 8.429 8.429 8.116 0.313 RESID 53 (T): N 113.525 113.525 112.178 1.347 RESID 53 (T): HA 4.507 4.507 4.034 0.473 RESID 53 (T): H 8.151 8.151 7.246 0.905 RESID 54 (T): N 116.508 116.508 114.094 2.414 RESID 54 (T): HA 4.395 4.395 4.176 0.219 RESID 54 (T): H 8.295 8.295 7.477 0.818 RESID 55 (Q): N 122.972 122.972 119.804 3.168 RESID 55 (Q): HA 4.362 4.362 4.123 0.239 RESID 55 (Q): H 8.472 8.472 7.729 0.743 N HA C CA CB H RESID 3 (M): 0.935 -0.404 ----- ----- ----- 0.410 RESID 4 (G): 1.778 ----- ----- ----- ----- 0.063 RESID 5 (K): -1.235 0.104 ----- ----- ----- 0.140 RESID 6 (S): 6.135 0.065 ----- ----- ----- 0.203 RESID 7 (K): 2.250 -0.234 ----- ----- ----- 0.208 RESID 8 (E): 0.055 -0.153 ----- ----- ----- -0.144 RESID 9 (I): 1.475 0.152 ----- ----- ----- 0.143 RESID 10 (S): -3.291 -0.137 ----- ----- ----- -0.017 RESID 11 (Q): -1.308 0.308 ----- ----- ----- 0.202 RESID 12 (D): -1.541 0.128 ----- ----- ----- -0.238 RESID 13 (L): 1.534 0.072 ----- ----- ----- 0.228 RESID 14 (R): 0.215 -0.186 ----- ----- ----- 0.864 RESID 15 (K): -1.307 -0.059 ----- ----- ----- -0.569 RESID 16 (K): -2.020 0.155 ----- ----- ----- -0.262 RESID 17 (I): -0.358 -0.271 ----- ----- ----- 0.483 RESID 18 (V): -1.729 -0.152 ----- ----- ----- 0.457 RESID 19 (D): 0.279 0.028 ----- ----- ----- 0.410 RESID 20 (L): 1.429 0.083 ----- ----- ----- 0.022 RESID 21 (H): 3.417 0.125 ----- ----- ----- 0.918 RESID 22 (K): 3.117 -0.210 ----- ----- ----- 1.180 RESID 23 (S): -0.640 0.144 ----- ----- ----- -0.235 RESID 24 (G): -1.475 ----- ----- ----- ----- -0.394 RESID 25 (S): 2.338 -0.015 ----- ----- ----- -0.071 RESID 26 (S): -1.781 ----- ----- ----- ----- 0.196 RESID 27 (L): -1.643 0.432 ----- ----- ----- 0.779 RESID 28 (G): -1.240 ----- ----- ----- ----- 0.659 RESID 29 (A): 1.350 0.096 ----- ----- ----- 0.270 RESID 30 (I): 1.663 -0.096 ----- ----- ----- 0.582 RESID 31 (S): -3.750 0.064 ----- ----- ----- -0.041 RESID 32 (K): -1.722 -0.196 ----- ----- ----- 0.503 RESID 33 (R): 0.841 -0.103 ----- ----- ----- 0.062 RESID 34 (L): -3.424 -0.169 ----- ----- ----- 0.208 RESID 35 (K): 1.895 -0.107 ----- ----- ----- 0.095 RESID 36 (V): -5.907 ----- ----- ----- ----- -0.018 RESID 37 (P): ----- -0.705 ----- ----- ----- ----- RESID 38 (R): 6.624 0.385 ----- ----- ----- 0.428 RESID 39 (S): -3.186 -0.020 ----- ----- ----- 0.280 RESID 40 (S): 1.243 -0.048 ----- ----- ----- -0.506 RESID 41 (V): -2.159 -0.308 ----- ----- ----- 0.068 RESID 42 (Q): -0.423 -0.146 ----- ----- ----- 0.111 RESID 43 (T): 3.176 0.248 ----- ----- ----- 0.181 RESID 44 (I): -0.718 -0.331 ----- ----- ----- 0.283 RESID 45 (V): 1.869 0.271 ----- ----- ----- -0.005 RESID 46 (R): 0.923 0.012 ----- ----- ----- 0.645 RESID 47 (K): -2.957 ----- ----- ----- ----- 0.437 RESID 48 (Y): 3.219 0.119 ----- ----- ----- 0.033 RESID 49 (K): 1.841 0.019 ----- ----- ----- 1.012 RESID 50 (H): -2.223 0.307 ----- ----- ----- 0.517 RESID 51 (H): 1.302 0.356 ----- ----- ----- -0.292 RESID 52 (G): 5.417 ----- ----- ----- ----- 0.313 RESID 53 (T): 1.347 0.473 ----- ----- ----- 0.905 RESID 54 (T): 2.414 0.219 ----- ----- ----- 0.818 RESID 55 (Q): 3.168 0.239 ----- ----- ----- 0.743 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 53 Average Difference: -0.398 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 55 Average Difference: -0.037 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 53 Average Difference: -0.244 +/- 0.397 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 114.856 4.648 RESID 2 (S): HA 4.148 4.148 4.581 -0.433 RESID 2 (S): H 8.216 8.216 8.295 -0.079 RESID 3 (M): N 121.232 121.232 121.707 -0.475 RESID 3 (M): HA 4.293 4.293 4.554 -0.261 RESID 3 (M): H 8.370 8.370 7.667 0.703 RESID 4 (G): N 110.044 110.044 112.386 -2.342 RESID 4 (G): H 8.509 8.509 8.595 -0.086 RESID 5 (K): N 121.232 121.232 120.290 0.942 RESID 5 (K): HA 4.402 4.402 4.385 0.017 RESID 5 (K): H 8.301 8.301 8.009 0.292 RESID 6 (S): N 120.486 120.486 116.780 3.706 RESID 6 (S): HA 4.305 4.305 4.345 -0.040 RESID 6 (S): H 8.215 8.215 8.452 -0.237 RESID 7 (K): N 123.967 123.967 118.986 4.981 RESID 7 (K): HA 4.280 4.280 4.001 0.279 RESID 7 (K): H 8.504 8.504 8.225 0.279 RESID 8 (E): N 122.475 122.475 118.341 4.134 RESID 8 (E): HA 4.323 4.323 4.608 -0.285 RESID 8 (E): H 8.386 8.386 8.095 0.291 RESID 9 (I): N 123.504 123.504 123.168 0.336 RESID 9 (I): HA 4.390 4.390 4.084 0.306 RESID 9 (I): H 8.434 8.434 8.396 0.038 RESID 10 (S): N 117.254 117.254 123.512 -6.258 RESID 10 (S): HA 4.454 4.454 4.446 0.009 RESID 10 (S): H 8.440 8.440 8.091 0.349 RESID 11 (Q): N 121.678 121.678 120.696 0.982 RESID 11 (Q): HA 4.441 4.441 4.053 0.388 RESID 11 (Q): H 9.073 9.073 8.979 0.094 RESID 12 (D): N 118.249 118.249 119.772 -1.523 RESID 12 (D): HA 4.415 4.415 4.420 -0.005 RESID 12 (D): H 8.509 8.509 8.514 -0.005 RESID 13 (L): N 122.227 122.227 120.700 1.527 RESID 13 (L): HA 4.179 4.179 4.159 0.020 RESID 13 (L): H 7.739 7.739 7.732 0.007 RESID 14 (R): N 119.492 119.492 119.676 -0.184 RESID 14 (R): HA 3.768 3.768 3.907 -0.139 RESID 14 (R): H 8.456 8.456 8.281 0.175 RESID 15 (K): N 117.503 117.503 118.023 -0.520 RESID 15 (K): HA 3.942 3.942 4.002 -0.060 RESID 15 (K): H 7.835 7.835 7.884 -0.049 RESID 16 (K): N 118.746 118.746 120.808 -2.062 RESID 16 (K): HA 4.139 4.139 4.085 0.054 RESID 16 (K): H 7.642 7.642 7.162 0.480 RESID 17 (I): N 119.243 119.243 120.272 -1.029 RESID 17 (I): HA 3.430 3.430 3.720 -0.290 RESID 17 (I): H 8.349 8.349 7.549 0.800 RESID 18 (V): N 118.995 118.995 119.905 -0.910 RESID 18 (V): HA 3.286 3.286 3.382 -0.096 RESID 18 (V): H 7.910 7.910 7.539 0.371 RESID 19 (D): N 120.735 120.735 119.144 1.591 RESID 19 (D): HA 4.362 4.362 4.375 -0.013 RESID 19 (D): H 8.654 8.654 8.156 0.498 RESID 20 (L): N 120.780 120.780 118.804 1.976 RESID 20 (L): HA 4.139 4.139 4.123 0.016 RESID 20 (L): H 8.343 8.343 7.862 0.481 RESID 21 (H): N 122.724 122.724 117.782 4.942 RESID 21 (H): HA 4.415 4.415 4.303 0.112 RESID 21 (H): H 8.670 8.670 7.830 0.840 RESID 22 (K): N 121.277 121.277 118.352 2.925 RESID 22 (K): HA 3.837 3.837 4.280 -0.443 RESID 22 (K): H 9.097 9.097 7.670 1.427 RESID 23 (S): N 111.785 111.785 113.830 -2.045 RESID 23 (S): HA 4.507 4.507 4.427 0.080 RESID 23 (S): H 7.658 7.658 7.601 0.057 RESID 24 (G): N 108.056 108.056 109.927 -1.871 RESID 24 (G): H 7.669 7.669 8.308 -0.639 RESID 25 (S): N 117.752 117.752 119.104 -1.352 RESID 25 (S): HA 4.520 4.520 4.327 0.193 RESID 25 (S): H 7.947 7.947 7.978 -0.031 RESID 26 (S): N 119.954 119.954 117.523 2.431 RESID 26 (S): H 8.749 8.749 8.370 0.379 RESID 27 (L): N 121.232 121.232 123.430 -2.198 RESID 27 (L): HA 4.540 4.540 4.091 0.449 RESID 27 (L): H 8.761 8.761 7.659 1.102 RESID 28 (G): N 105.556 105.556 106.222 -0.666 RESID 28 (G): H 8.843 8.843 7.817 1.026 RESID 29 (A): N 125.956 125.956 124.943 1.013 RESID 29 (A): HA 4.201 4.201 4.187 0.014 RESID 29 (A): H 7.996 7.996 7.239 0.757 RESID 30 (I): N 119.787 119.787 118.456 1.331 RESID 30 (I): HA 3.467 3.467 3.592 -0.125 RESID 30 (I): H 8.439 8.439 7.674 0.765 RESID 31 (S): N 112.282 112.282 114.977 -2.695 RESID 31 (S): HA 4.271 4.271 4.245 0.026 RESID 31 (S): H 8.017 8.017 8.090 -0.073 RESID 32 (K): N 118.497 118.497 122.916 -4.419 RESID 32 (K): HA 4.152 4.152 4.163 -0.011 RESID 32 (K): H 8.022 8.022 7.694 0.328 RESID 33 (R): N 118.746 118.746 118.007 0.739 RESID 33 (R): HA 4.126 4.126 4.165 -0.039 RESID 33 (R): H 8.226 8.226 8.175 0.051 RESID 34 (L): N 113.774 113.774 118.399 -4.625 RESID 34 (L): HA 4.403 4.403 4.349 0.054 RESID 34 (L): H 8.199 8.199 7.814 0.385 RESID 35 (K): N 116.757 116.757 114.455 2.302 RESID 35 (K): HA 3.995 3.995 4.224 -0.229 RESID 35 (K): H 7.776 7.776 7.787 -0.011 RESID 36 (V): N 115.514 115.514 120.248 -4.734 RESID 36 (V): H 7.621 7.621 7.714 -0.093 RESID 37 (P): HA 3.986 3.986 4.558 -0.572 RESID 38 (R): N 127.231 127.231 126.362 0.869 RESID 38 (R): HA 4.425 4.425 3.849 0.576 RESID 38 (R): H 9.180 9.180 8.082 1.098 RESID 39 (S): N 112.531 112.531 114.223 -1.692 RESID 39 (S): HA 4.226 4.226 4.266 -0.040 RESID 39 (S): H 8.895 8.895 8.739 0.156 RESID 40 (S): N 118.995 118.995 117.983 1.012 RESID 40 (S): HA 4.481 4.481 4.291 0.190 RESID 40 (S): H 7.284 7.284 7.605 -0.321 RESID 41 (V): N 121.729 121.729 122.895 -1.166 RESID 41 (V): HA 3.411 3.411 3.810 -0.399 RESID 41 (V): H 7.717 7.717 8.759 -1.042 RESID 42 (Q): N 117.503 117.503 119.395 -1.892 RESID 42 (Q): HA 3.885 3.885 4.029 -0.144 RESID 42 (Q): H 8.718 8.718 8.429 0.289 RESID 43 (T): N 115.265 115.265 115.667 -0.402 RESID 43 (T): HA 4.353 4.353 4.056 0.297 RESID 43 (T): H 7.819 7.819 7.536 0.283 RESID 44 (I): N 121.978 121.978 120.727 1.251 RESID 44 (I): HA 3.758 3.758 4.004 -0.246 RESID 44 (I): H 7.761 7.761 7.492 0.269 RESID 45 (V): N 118.992 118.992 118.118 0.874 RESID 45 (V): HA 3.499 3.499 3.251 0.248 RESID 45 (V): H 8.447 8.447 8.586 -0.139 RESID 46 (R): N 119.492 119.492 116.775 2.717 RESID 46 (R): HA 4.014 4.014 4.016 -0.002 RESID 46 (R): H 8.247 8.247 7.930 0.317 RESID 47 (K): N 118.000 118.000 120.942 -2.942 RESID 47 (K): H 7.878 7.878 7.749 0.129 RESID 48 (Y): N 119.989 119.989 117.614 2.375 RESID 48 (Y): HA 4.435 4.435 4.527 -0.092 RESID 48 (Y): H 7.942 7.942 8.484 -0.542 RESID 49 (K): N 120.735 120.735 119.487 1.248 RESID 49 (K): HA 3.982 3.982 3.881 0.101 RESID 49 (K): H 8.135 8.135 7.329 0.806 RESID 50 (H): N 118.000 118.000 120.108 -2.108 RESID 50 (H): HA 4.573 4.573 4.290 0.283 RESID 50 (H): H 8.081 8.081 7.524 0.557 RESID 51 (H): N 119.870 119.870 117.397 2.473 RESID 51 (H): HA 4.614 4.614 4.384 0.230 RESID 51 (H): H 8.361 8.361 8.616 -0.255 RESID 52 (G): N 109.796 109.796 105.419 4.377 RESID 52 (G): H 8.429 8.429 8.250 0.179 RESID 53 (T): N 113.525 113.525 110.294 3.231 RESID 53 (T): HA 4.507 4.507 4.428 0.079 RESID 53 (T): H 8.151 8.151 7.486 0.665 RESID 54 (T): N 116.508 116.508 115.080 1.428 RESID 54 (T): HA 4.395 4.395 4.462 -0.067 RESID 54 (T): H 8.295 8.295 7.493 0.802 RESID 55 (Q): N 122.972 122.972 119.697 3.275 RESID 55 (Q): HA 4.362 4.362 4.692 -0.330 RESID 55 (Q): H 8.472 8.472 8.213 0.259 N HA C CA CB H RESID 3 (M): -0.475 -0.261 ----- ----- ----- 0.703 RESID 4 (G): -2.342 ----- ----- ----- ----- -0.086 RESID 5 (K): 0.942 0.017 ----- ----- ----- 0.292 RESID 6 (S): 3.706 -0.040 ----- ----- ----- -0.237 RESID 7 (K): 4.981 0.279 ----- ----- ----- 0.279 RESID 8 (E): 4.134 -0.285 ----- ----- ----- 0.291 RESID 9 (I): 0.336 0.306 ----- ----- ----- 0.038 RESID 10 (S): -6.258 0.009 ----- ----- ----- 0.349 RESID 11 (Q): 0.982 0.388 ----- ----- ----- 0.094 RESID 12 (D): -1.523 -0.005 ----- ----- ----- -0.005 RESID 13 (L): 1.527 0.020 ----- ----- ----- 0.007 RESID 14 (R): -0.184 -0.139 ----- ----- ----- 0.175 RESID 15 (K): -0.520 -0.060 ----- ----- ----- -0.049 RESID 16 (K): -2.062 0.054 ----- ----- ----- 0.480 RESID 17 (I): -1.029 -0.290 ----- ----- ----- 0.800 RESID 18 (V): -0.910 -0.096 ----- ----- ----- 0.371 RESID 19 (D): 1.591 -0.013 ----- ----- ----- 0.498 RESID 20 (L): 1.976 0.016 ----- ----- ----- 0.481 RESID 21 (H): 4.942 0.112 ----- ----- ----- 0.840 RESID 22 (K): 2.925 -0.443 ----- ----- ----- 1.427 RESID 23 (S): -2.045 0.080 ----- ----- ----- 0.057 RESID 24 (G): -1.871 ----- ----- ----- ----- -0.639 RESID 25 (S): -1.352 0.193 ----- ----- ----- -0.031 RESID 26 (S): 2.431 ----- ----- ----- ----- 0.379 RESID 27 (L): -2.198 0.449 ----- ----- ----- 1.102 RESID 28 (G): -0.666 ----- ----- ----- ----- 1.026 RESID 29 (A): 1.013 0.014 ----- ----- ----- 0.757 RESID 30 (I): 1.331 -0.125 ----- ----- ----- 0.765 RESID 31 (S): -2.695 0.026 ----- ----- ----- -0.073 RESID 32 (K): -4.419 -0.011 ----- ----- ----- 0.328 RESID 33 (R): 0.739 -0.039 ----- ----- ----- 0.051 RESID 34 (L): -4.625 0.054 ----- ----- ----- 0.385 RESID 35 (K): 2.302 -0.229 ----- ----- ----- -0.011 RESID 36 (V): -4.734 ----- ----- ----- ----- -0.093 RESID 37 (P): ----- -0.572 ----- ----- ----- ----- RESID 38 (R): 0.869 0.576 ----- ----- ----- 1.098 RESID 39 (S): -1.692 -0.040 ----- ----- ----- 0.156 RESID 40 (S): 1.012 0.190 ----- ----- ----- -0.321 RESID 41 (V): -1.166 -0.399 ----- ----- ----- -1.042 RESID 42 (Q): -1.892 -0.144 ----- ----- ----- 0.289 RESID 43 (T): -0.402 0.297 ----- ----- ----- 0.283 RESID 44 (I): 1.251 -0.246 ----- ----- ----- 0.269 RESID 45 (V): 0.874 0.248 ----- ----- ----- -0.139 RESID 46 (R): 2.717 -0.002 ----- ----- ----- 0.317 RESID 47 (K): -2.942 ----- ----- ----- ----- 0.129 RESID 48 (Y): 2.375 -0.092 ----- ----- ----- -0.542 RESID 49 (K): 1.248 0.101 ----- ----- ----- 0.806 RESID 50 (H): -2.108 0.283 ----- ----- ----- 0.557 RESID 51 (H): 2.473 0.230 ----- ----- ----- -0.255 RESID 52 (G): 4.377 ----- ----- ----- ----- 0.179 RESID 53 (T): 3.231 0.079 ----- ----- ----- 0.665 RESID 54 (T): 1.428 -0.067 ----- ----- ----- 0.802 RESID 55 (Q): 3.275 -0.330 ----- ----- ----- 0.259 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 53 Average Difference: -0.293 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 55 Average Difference: -0.030 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 53 Average Difference: -0.268 +/- 0.459 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 114.981 4.523 RESID 2 (S): HA 4.148 4.148 4.179 -0.031 RESID 2 (S): H 8.216 8.216 8.335 -0.119 RESID 3 (M): N 121.232 121.232 119.865 1.367 RESID 3 (M): HA 4.293 4.293 4.272 0.021 RESID 3 (M): H 8.370 8.370 8.427 -0.057 RESID 4 (G): N 110.044 110.044 109.682 0.362 RESID 4 (G): H 8.509 8.509 8.037 0.472 RESID 5 (K): N 121.232 121.232 119.382 1.850 RESID 5 (K): HA 4.402 4.402 4.344 0.058 RESID 5 (K): H 8.301 8.301 8.333 -0.032 RESID 6 (S): N 120.486 120.486 116.758 3.728 RESID 6 (S): HA 4.305 4.305 4.522 -0.217 RESID 6 (S): H 8.215 8.215 7.935 0.280 RESID 7 (K): N 123.967 123.967 125.730 -1.763 RESID 7 (K): HA 4.280 4.280 4.600 -0.320 RESID 7 (K): H 8.504 8.504 8.045 0.459 RESID 8 (E): N 122.475 122.475 121.962 0.513 RESID 8 (E): HA 4.323 4.323 3.942 0.381 RESID 8 (E): H 8.386 8.386 8.794 -0.408 RESID 9 (I): N 123.504 123.504 119.902 3.602 RESID 9 (I): HA 4.390 4.390 3.743 0.647 RESID 9 (I): H 8.434 8.434 8.119 0.315 RESID 10 (S): N 117.254 117.254 116.975 0.279 RESID 10 (S): HA 4.454 4.454 4.701 -0.247 RESID 10 (S): H 8.440 8.440 8.630 -0.190 RESID 11 (Q): N 121.678 121.678 125.913 -4.235 RESID 11 (Q): HA 4.441 4.441 3.922 0.519 RESID 11 (Q): H 9.073 9.073 9.107 -0.034 RESID 12 (D): N 118.249 118.249 118.744 -0.495 RESID 12 (D): HA 4.415 4.415 4.389 0.026 RESID 12 (D): H 8.509 8.509 8.810 -0.301 RESID 13 (L): N 122.227 122.227 121.498 0.729 RESID 13 (L): HA 4.179 4.179 4.112 0.067 RESID 13 (L): H 7.739 7.739 7.774 -0.035 RESID 14 (R): N 119.492 119.492 119.176 0.316 RESID 14 (R): HA 3.768 3.768 3.925 -0.157 RESID 14 (R): H 8.456 8.456 8.613 -0.157 RESID 15 (K): N 117.503 117.503 118.459 -0.956 RESID 15 (K): HA 3.942 3.942 4.054 -0.112 RESID 15 (K): H 7.835 7.835 8.184 -0.349 RESID 16 (K): N 118.746 118.746 120.884 -2.138 RESID 16 (K): HA 4.139 4.139 4.104 0.035 RESID 16 (K): H 7.642 7.642 7.660 -0.018 RESID 17 (I): N 119.243 119.243 119.959 -0.716 RESID 17 (I): HA 3.430 3.430 3.651 -0.221 RESID 17 (I): H 8.349 8.349 8.217 0.132 RESID 18 (V): N 118.995 118.995 115.863 3.132 RESID 18 (V): HA 3.286 3.286 3.799 -0.513 RESID 18 (V): H 7.910 7.910 7.603 0.307 RESID 19 (D): N 120.735 120.735 120.150 0.585 RESID 19 (D): HA 4.362 4.362 4.451 -0.089 RESID 19 (D): H 8.654 8.654 7.352 1.302 RESID 20 (L): N 120.780 120.780 120.120 0.660 RESID 20 (L): HA 4.139 4.139 3.970 0.169 RESID 20 (L): H 8.343 8.343 8.324 0.019 RESID 21 (H): N 122.724 122.724 118.049 4.675 RESID 21 (H): HA 4.415 4.415 4.310 0.105 RESID 21 (H): H 8.670 8.670 8.156 0.514 RESID 22 (K): N 121.277 121.277 118.685 2.592 RESID 22 (K): HA 3.837 3.837 4.214 -0.377 RESID 22 (K): H 9.097 9.097 7.480 1.617 RESID 23 (S): N 111.785 111.785 113.683 -1.898 RESID 23 (S): HA 4.507 4.507 4.392 0.115 RESID 23 (S): H 7.658 7.658 7.651 0.007 RESID 24 (G): N 108.056 108.056 109.511 -1.455 RESID 24 (G): H 7.669 7.669 8.674 -1.005 RESID 25 (S): N 117.752 117.752 119.081 -1.329 RESID 25 (S): HA 4.520 4.520 4.227 0.293 RESID 25 (S): H 7.947 7.947 8.360 -0.413 RESID 26 (S): N 119.954 119.954 116.961 2.993 RESID 26 (S): H 8.749 8.749 8.359 0.390 RESID 27 (L): N 121.232 121.232 122.969 -1.737 RESID 27 (L): HA 4.540 4.540 4.161 0.379 RESID 27 (L): H 8.761 8.761 7.853 0.908 RESID 28 (G): N 105.556 105.556 106.239 -0.683 RESID 28 (G): H 8.843 8.843 7.765 1.078 RESID 29 (A): N 125.956 125.956 125.206 0.750 RESID 29 (A): HA 4.201 4.201 4.120 0.081 RESID 29 (A): H 7.996 7.996 7.447 0.549 RESID 30 (I): N 119.787 119.787 115.068 4.719 RESID 30 (I): HA 3.467 3.467 3.706 -0.239 RESID 30 (I): H 8.439 8.439 7.919 0.520 RESID 31 (S): N 112.282 112.282 117.268 -4.986 RESID 31 (S): HA 4.271 4.271 4.174 0.097 RESID 31 (S): H 8.017 8.017 8.436 -0.419 RESID 32 (K): N 118.497 118.497 120.744 -2.247 RESID 32 (K): HA 4.152 4.152 4.139 0.013 RESID 32 (K): H 8.022 8.022 7.616 0.406 RESID 33 (R): N 118.746 118.746 119.561 -0.815 RESID 33 (R): HA 4.126 4.126 4.202 -0.076 RESID 33 (R): H 8.226 8.226 7.873 0.353 RESID 34 (L): N 113.774 113.774 113.315 0.459 RESID 34 (L): HA 4.403 4.403 4.573 -0.170 RESID 34 (L): H 8.199 8.199 8.027 0.172 RESID 35 (K): N 116.757 116.757 120.670 -3.913 RESID 35 (K): HA 3.995 3.995 4.163 -0.168 RESID 35 (K): H 7.776 7.776 7.627 0.149 RESID 36 (V): N 115.514 115.514 120.670 -5.156 RESID 36 (V): H 7.621 7.621 8.153 -0.532 RESID 37 (P): HA 3.986 3.986 4.665 -0.679 RESID 38 (R): N 127.231 127.231 126.161 1.070 RESID 38 (R): HA 4.425 4.425 3.985 0.440 RESID 38 (R): H 9.180 9.180 8.856 0.324 RESID 39 (S): N 112.531 112.531 112.672 -0.141 RESID 39 (S): HA 4.226 4.226 4.202 0.024 RESID 39 (S): H 8.895 8.895 8.833 0.062 RESID 40 (S): N 118.995 118.995 118.816 0.179 RESID 40 (S): HA 4.481 4.481 4.386 0.095 RESID 40 (S): H 7.284 7.284 7.399 -0.115 RESID 41 (V): N 121.729 121.729 122.993 -1.264 RESID 41 (V): HA 3.411 3.411 3.755 -0.344 RESID 41 (V): H 7.717 7.717 8.688 -0.971 RESID 42 (Q): N 117.503 117.503 116.895 0.608 RESID 42 (Q): HA 3.885 3.885 4.132 -0.247 RESID 42 (Q): H 8.718 8.718 8.251 0.467 RESID 43 (T): N 115.265 115.265 113.353 1.912 RESID 43 (T): HA 4.353 4.353 4.176 0.177 RESID 43 (T): H 7.819 7.819 7.495 0.324 RESID 44 (I): N 121.978 121.978 120.582 1.396 RESID 44 (I): HA 3.758 3.758 4.047 -0.289 RESID 44 (I): H 7.761 7.761 7.974 -0.213 RESID 45 (V): N 118.992 118.992 118.222 0.770 RESID 45 (V): HA 3.499 3.499 4.173 -0.674 RESID 45 (V): H 8.447 8.447 8.255 0.192 RESID 46 (R): N 119.492 119.492 119.452 0.040 RESID 46 (R): HA 4.014 4.014 4.098 -0.084 RESID 46 (R): H 8.247 8.247 7.473 0.774 RESID 47 (K): N 118.000 118.000 121.332 -3.332 RESID 47 (K): H 7.878 7.878 7.999 -0.121 RESID 48 (Y): N 119.989 119.989 115.978 4.011 RESID 48 (Y): HA 4.435 4.435 4.437 -0.002 RESID 48 (Y): H 7.942 7.942 8.554 -0.612 RESID 49 (K): N 120.735 120.735 117.935 2.800 RESID 49 (K): HA 3.982 3.982 3.741 0.241 RESID 49 (K): H 8.135 8.135 7.248 0.887 RESID 50 (H): N 118.000 118.000 118.328 -0.328 RESID 50 (H): HA 4.573 4.573 4.318 0.255 RESID 50 (H): H 8.081 8.081 7.986 0.095 RESID 51 (H): N 119.870 119.870 118.458 1.412 RESID 51 (H): HA 4.614 4.614 4.619 -0.005 RESID 51 (H): H 8.361 8.361 8.319 0.042 RESID 52 (G): N 109.796 109.796 107.567 2.229 RESID 52 (G): H 8.429 8.429 7.876 0.553 RESID 53 (T): N 113.525 113.525 114.451 -0.926 RESID 53 (T): HA 4.507 4.507 4.214 0.293 RESID 53 (T): H 8.151 8.151 7.655 0.496 RESID 54 (T): N 116.508 116.508 111.517 4.991 RESID 54 (T): HA 4.395 4.395 4.352 0.043 RESID 54 (T): H 8.295 8.295 7.351 0.944 RESID 55 (Q): N 122.972 122.972 121.710 1.262 RESID 55 (Q): HA 4.362 4.362 4.274 0.088 RESID 55 (Q): H 8.472 8.472 7.332 1.140 N HA C CA CB H RESID 3 (M): 1.367 0.021 ----- ----- ----- -0.057 RESID 4 (G): 0.362 ----- ----- ----- ----- 0.472 RESID 5 (K): 1.850 0.058 ----- ----- ----- -0.032 RESID 6 (S): 3.728 -0.217 ----- ----- ----- 0.280 RESID 7 (K): -1.763 -0.320 ----- ----- ----- 0.459 RESID 8 (E): 0.513 0.381 ----- ----- ----- -0.408 RESID 9 (I): 3.602 0.647 ----- ----- ----- 0.315 RESID 10 (S): 0.279 -0.247 ----- ----- ----- -0.190 RESID 11 (Q): -4.235 0.519 ----- ----- ----- -0.034 RESID 12 (D): -0.495 0.026 ----- ----- ----- -0.301 RESID 13 (L): 0.729 0.067 ----- ----- ----- -0.035 RESID 14 (R): 0.316 -0.157 ----- ----- ----- -0.157 RESID 15 (K): -0.956 -0.112 ----- ----- ----- -0.349 RESID 16 (K): -2.138 0.035 ----- ----- ----- -0.018 RESID 17 (I): -0.716 -0.221 ----- ----- ----- 0.132 RESID 18 (V): 3.132 -0.513 ----- ----- ----- 0.307 RESID 19 (D): 0.585 -0.089 ----- ----- ----- 1.302 RESID 20 (L): 0.660 0.169 ----- ----- ----- 0.019 RESID 21 (H): 4.675 0.105 ----- ----- ----- 0.514 RESID 22 (K): 2.592 -0.377 ----- ----- ----- 1.617 RESID 23 (S): -1.898 0.115 ----- ----- ----- 0.007 RESID 24 (G): -1.455 ----- ----- ----- ----- -1.005 RESID 25 (S): -1.329 0.293 ----- ----- ----- -0.413 RESID 26 (S): 2.993 ----- ----- ----- ----- 0.390 RESID 27 (L): -1.737 0.379 ----- ----- ----- 0.908 RESID 28 (G): -0.683 ----- ----- ----- ----- 1.078 RESID 29 (A): 0.750 0.081 ----- ----- ----- 0.549 RESID 30 (I): 4.719 -0.239 ----- ----- ----- 0.520 RESID 31 (S): -4.986 0.097 ----- ----- ----- -0.419 RESID 32 (K): -2.247 0.013 ----- ----- ----- 0.406 RESID 33 (R): -0.815 -0.076 ----- ----- ----- 0.353 RESID 34 (L): 0.459 -0.170 ----- ----- ----- 0.172 RESID 35 (K): -3.913 -0.168 ----- ----- ----- 0.149 RESID 36 (V): -5.156 ----- ----- ----- ----- -0.532 RESID 37 (P): ----- -0.679 ----- ----- ----- ----- RESID 38 (R): 1.070 0.440 ----- ----- ----- 0.324 RESID 39 (S): -0.141 0.024 ----- ----- ----- 0.062 RESID 40 (S): 0.179 0.095 ----- ----- ----- -0.115 RESID 41 (V): -1.264 -0.344 ----- ----- ----- -0.971 RESID 42 (Q): 0.608 -0.247 ----- ----- ----- 0.467 RESID 43 (T): 1.912 0.177 ----- ----- ----- 0.324 RESID 44 (I): 1.396 -0.289 ----- ----- ----- -0.213 RESID 45 (V): 0.770 -0.674 ----- ----- ----- 0.192 RESID 46 (R): 0.040 -0.084 ----- ----- ----- 0.774 RESID 47 (K): -3.332 ----- ----- ----- ----- -0.121 RESID 48 (Y): 4.011 -0.002 ----- ----- ----- -0.612 RESID 49 (K): 2.800 0.241 ----- ----- ----- 0.887 RESID 50 (H): -0.328 0.255 ----- ----- ----- 0.095 RESID 51 (H): 1.412 -0.005 ----- ----- ----- 0.042 RESID 52 (G): 2.229 ----- ----- ----- ----- 0.553 RESID 53 (T): -0.926 0.293 ----- ----- ----- 0.496 RESID 54 (T): 4.991 0.043 ----- ----- ----- 0.944 RESID 55 (Q): 1.262 0.088 ----- ----- ----- 1.140 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 53 Average Difference: -0.377 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 55 Average Difference: -0.034 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 53 Average Difference: -0.192 +/- 0.528 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 119.202 0.302 RESID 2 (S): HA 4.148 4.148 4.753 -0.605 RESID 2 (S): H 8.216 8.216 8.446 -0.230 RESID 3 (M): N 121.232 121.232 120.876 0.356 RESID 3 (M): HA 4.293 4.293 4.505 -0.212 RESID 3 (M): H 8.370 8.370 8.611 -0.241 RESID 4 (G): N 110.044 110.044 108.634 1.410 RESID 4 (G): H 8.509 8.509 7.754 0.755 RESID 5 (K): N 121.232 121.232 119.643 1.589 RESID 5 (K): HA 4.402 4.402 4.693 -0.291 RESID 5 (K): H 8.301 8.301 7.959 0.342 RESID 6 (S): N 120.486 120.486 116.058 4.428 RESID 6 (S): HA 4.305 4.305 4.350 -0.045 RESID 6 (S): H 8.215 8.215 8.432 -0.217 RESID 7 (K): N 123.967 123.967 121.317 2.650 RESID 7 (K): HA 4.280 4.280 4.513 -0.233 RESID 7 (K): H 8.504 8.504 7.580 0.924 RESID 8 (E): N 122.475 122.475 124.054 -1.579 RESID 8 (E): HA 4.323 4.323 4.345 -0.022 RESID 8 (E): H 8.386 8.386 8.686 -0.300 RESID 9 (I): N 123.504 123.504 119.807 3.697 RESID 9 (I): HA 4.390 4.390 4.411 -0.021 RESID 9 (I): H 8.434 8.434 7.879 0.555 RESID 10 (S): N 117.254 117.254 122.492 -5.238 RESID 10 (S): HA 4.454 4.454 4.456 -0.002 RESID 10 (S): H 8.440 8.440 9.001 -0.561 RESID 11 (Q): N 121.678 121.678 121.209 0.469 RESID 11 (Q): HA 4.441 4.441 4.031 0.410 RESID 11 (Q): H 9.073 9.073 8.414 0.659 RESID 12 (D): N 118.249 118.249 119.463 -1.214 RESID 12 (D): HA 4.415 4.415 4.373 0.042 RESID 12 (D): H 8.509 8.509 8.097 0.412 RESID 13 (L): N 122.227 122.227 120.282 1.945 RESID 13 (L): HA 4.179 4.179 4.141 0.038 RESID 13 (L): H 7.739 7.739 7.611 0.128 RESID 14 (R): N 119.492 119.492 119.728 -0.236 RESID 14 (R): HA 3.768 3.768 3.964 -0.196 RESID 14 (R): H 8.456 8.456 8.637 -0.181 RESID 15 (K): N 117.503 117.503 118.147 -0.644 RESID 15 (K): HA 3.942 3.942 4.010 -0.068 RESID 15 (K): H 7.835 7.835 8.209 -0.374 RESID 16 (K): N 118.746 118.746 120.856 -2.110 RESID 16 (K): HA 4.139 4.139 4.104 0.035 RESID 16 (K): H 7.642 7.642 7.474 0.168 RESID 17 (I): N 119.243 119.243 120.577 -1.334 RESID 17 (I): HA 3.430 3.430 3.757 -0.327 RESID 17 (I): H 8.349 8.349 8.337 0.012 RESID 18 (V): N 118.995 118.995 118.721 0.274 RESID 18 (V): HA 3.286 3.286 3.528 -0.242 RESID 18 (V): H 7.910 7.910 7.500 0.410 RESID 19 (D): N 120.735 120.735 120.445 0.290 RESID 19 (D): HA 4.362 4.362 4.357 0.005 RESID 19 (D): H 8.654 8.654 7.558 1.096 RESID 20 (L): N 120.780 120.780 119.056 1.724 RESID 20 (L): HA 4.139 4.139 4.026 0.113 RESID 20 (L): H 8.343 8.343 8.373 -0.030 RESID 21 (H): N 122.724 122.724 117.839 4.885 RESID 21 (H): HA 4.415 4.415 4.413 0.002 RESID 21 (H): H 8.670 8.670 7.622 1.048 RESID 22 (K): N 121.277 121.277 117.141 4.136 RESID 22 (K): HA 3.837 3.837 4.355 -0.518 RESID 22 (K): H 9.097 9.097 7.523 1.574 RESID 23 (S): N 111.785 111.785 113.694 -1.909 RESID 23 (S): HA 4.507 4.507 4.439 0.068 RESID 23 (S): H 7.658 7.658 7.492 0.166 RESID 24 (G): N 108.056 108.056 109.227 -1.171 RESID 24 (G): H 7.669 7.669 8.664 -0.995 RESID 25 (S): N 117.752 117.752 118.951 -1.199 RESID 25 (S): HA 4.520 4.520 4.405 0.115 RESID 25 (S): H 7.947 7.947 8.151 -0.204 RESID 26 (S): N 119.954 119.954 116.300 3.654 RESID 26 (S): H 8.749 8.749 7.864 0.885 RESID 27 (L): N 121.232 121.232 123.185 -1.953 RESID 27 (L): HA 4.540 4.540 4.112 0.428 RESID 27 (L): H 8.761 8.761 7.615 1.146 RESID 28 (G): N 105.556 105.556 106.625 -1.069 RESID 28 (G): H 8.843 8.843 8.573 0.270 RESID 29 (A): N 125.956 125.956 124.385 1.571 RESID 29 (A): HA 4.201 4.201 4.019 0.182 RESID 29 (A): H 7.996 7.996 7.953 0.043 RESID 30 (I): N 119.787 119.787 114.597 5.190 RESID 30 (I): HA 3.467 3.467 3.701 -0.234 RESID 30 (I): H 8.439 8.439 7.477 0.962 RESID 31 (S): N 112.282 112.282 117.594 -5.312 RESID 31 (S): HA 4.271 4.271 4.111 0.160 RESID 31 (S): H 8.017 8.017 8.199 -0.182 RESID 32 (K): N 118.497 118.497 121.295 -2.798 RESID 32 (K): HA 4.152 4.152 4.241 -0.089 RESID 32 (K): H 8.022 8.022 7.856 0.166 RESID 33 (R): N 118.746 118.746 119.529 -0.783 RESID 33 (R): HA 4.126 4.126 4.136 -0.010 RESID 33 (R): H 8.226 8.226 8.033 0.193 RESID 34 (L): N 113.774 113.774 116.471 -2.697 RESID 34 (L): HA 4.403 4.403 4.336 0.067 RESID 34 (L): H 8.199 8.199 7.813 0.386 RESID 35 (K): N 116.757 116.757 119.176 -2.419 RESID 35 (K): HA 3.995 3.995 4.162 -0.167 RESID 35 (K): H 7.776 7.776 7.652 0.124 RESID 36 (V): N 115.514 115.514 124.703 -9.189 RESID 36 (V): H 7.621 7.621 7.620 0.001 RESID 37 (P): HA 3.986 3.986 4.510 -0.524 RESID 38 (R): N 127.231 127.231 125.229 2.002 RESID 38 (R): HA 4.425 4.425 3.968 0.457 RESID 38 (R): H 9.180 9.180 8.838 0.342 RESID 39 (S): N 112.531 112.531 116.141 -3.610 RESID 39 (S): HA 4.226 4.226 4.262 -0.036 RESID 39 (S): H 8.895 8.895 8.579 0.316 RESID 40 (S): N 118.995 118.995 117.721 1.274 RESID 40 (S): HA 4.481 4.481 4.314 0.167 RESID 40 (S): H 7.284 7.284 7.716 -0.432 RESID 41 (V): N 121.729 121.729 122.782 -1.053 RESID 41 (V): HA 3.411 3.411 3.717 -0.306 RESID 41 (V): H 7.717 7.717 8.078 -0.361 RESID 42 (Q): N 117.503 117.503 119.102 -1.599 RESID 42 (Q): HA 3.885 3.885 3.938 -0.053 RESID 42 (Q): H 8.718 8.718 8.718 0.000 RESID 43 (T): N 115.265 115.265 116.083 -0.818 RESID 43 (T): HA 4.353 4.353 4.016 0.337 RESID 43 (T): H 7.819 7.819 7.549 0.270 RESID 44 (I): N 121.978 121.978 119.139 2.839 RESID 44 (I): HA 3.758 3.758 4.128 -0.370 RESID 44 (I): H 7.761 7.761 7.543 0.218 RESID 45 (V): N 118.992 118.992 118.722 0.270 RESID 45 (V): HA 3.499 3.499 3.210 0.289 RESID 45 (V): H 8.447 8.447 8.435 0.012 RESID 46 (R): N 119.492 119.492 119.741 -0.249 RESID 46 (R): HA 4.014 4.014 3.857 0.157 RESID 46 (R): H 8.247 8.247 7.909 0.338 RESID 47 (K): N 118.000 118.000 119.509 -1.509 RESID 47 (K): H 7.878 7.878 7.417 0.461 RESID 48 (Y): N 119.989 119.989 117.056 2.933 RESID 48 (Y): HA 4.435 4.435 4.440 -0.005 RESID 48 (Y): H 7.942 7.942 8.109 -0.167 RESID 49 (K): N 120.735 120.735 119.809 0.926 RESID 49 (K): HA 3.982 3.982 3.897 0.085 RESID 49 (K): H 8.135 8.135 7.752 0.383 RESID 50 (H): N 118.000 118.000 120.533 -2.533 RESID 50 (H): HA 4.573 4.573 4.297 0.276 RESID 50 (H): H 8.081 8.081 7.702 0.379 RESID 51 (H): N 119.870 119.870 117.524 2.346 RESID 51 (H): HA 4.614 4.614 4.457 0.157 RESID 51 (H): H 8.361 8.361 7.679 0.682 RESID 52 (G): N 109.796 109.796 104.956 4.840 RESID 52 (G): H 8.429 8.429 8.381 0.048 RESID 53 (T): N 113.525 113.525 115.593 -2.068 RESID 53 (T): HA 4.507 4.507 4.211 0.296 RESID 53 (T): H 8.151 8.151 7.282 0.869 RESID 54 (T): N 116.508 116.508 113.561 2.947 RESID 54 (T): HA 4.395 4.395 4.655 -0.260 RESID 54 (T): H 8.295 8.295 7.844 0.451 RESID 55 (Q): N 122.972 122.972 121.115 1.857 RESID 55 (Q): HA 4.362 4.362 4.010 0.352 RESID 55 (Q): H 8.472 8.472 8.028 0.444 N HA C CA CB H RESID 3 (M): 0.356 -0.212 ----- ----- ----- -0.241 RESID 4 (G): 1.410 ----- ----- ----- ----- 0.755 RESID 5 (K): 1.589 -0.291 ----- ----- ----- 0.342 RESID 6 (S): 4.428 -0.045 ----- ----- ----- -0.217 RESID 7 (K): 2.650 -0.233 ----- ----- ----- 0.924 RESID 8 (E): -1.579 -0.022 ----- ----- ----- -0.300 RESID 9 (I): 3.697 -0.021 ----- ----- ----- 0.555 RESID 10 (S): -5.238 -0.002 ----- ----- ----- -0.561 RESID 11 (Q): 0.469 0.410 ----- ----- ----- 0.659 RESID 12 (D): -1.214 0.042 ----- ----- ----- 0.412 RESID 13 (L): 1.945 0.038 ----- ----- ----- 0.128 RESID 14 (R): -0.236 -0.196 ----- ----- ----- -0.181 RESID 15 (K): -0.644 -0.068 ----- ----- ----- -0.374 RESID 16 (K): -2.110 0.035 ----- ----- ----- 0.168 RESID 17 (I): -1.334 -0.327 ----- ----- ----- 0.012 RESID 18 (V): 0.274 -0.242 ----- ----- ----- 0.410 RESID 19 (D): 0.290 0.005 ----- ----- ----- 1.096 RESID 20 (L): 1.724 0.113 ----- ----- ----- -0.030 RESID 21 (H): 4.885 0.002 ----- ----- ----- 1.048 RESID 22 (K): 4.136 -0.518 ----- ----- ----- 1.574 RESID 23 (S): -1.909 0.068 ----- ----- ----- 0.166 RESID 24 (G): -1.171 ----- ----- ----- ----- -0.995 RESID 25 (S): -1.199 0.115 ----- ----- ----- -0.204 RESID 26 (S): 3.654 ----- ----- ----- ----- 0.885 RESID 27 (L): -1.953 0.428 ----- ----- ----- 1.146 RESID 28 (G): -1.069 ----- ----- ----- ----- 0.270 RESID 29 (A): 1.571 0.182 ----- ----- ----- 0.043 RESID 30 (I): 5.190 -0.234 ----- ----- ----- 0.962 RESID 31 (S): -5.312 0.160 ----- ----- ----- -0.182 RESID 32 (K): -2.798 -0.089 ----- ----- ----- 0.166 RESID 33 (R): -0.783 -0.010 ----- ----- ----- 0.193 RESID 34 (L): -2.697 0.067 ----- ----- ----- 0.386 RESID 35 (K): -2.419 -0.167 ----- ----- ----- 0.124 RESID 36 (V): -9.189 ----- ----- ----- ----- 0.001 RESID 37 (P): ----- -0.524 ----- ----- ----- ----- RESID 38 (R): 2.002 0.457 ----- ----- ----- 0.342 RESID 39 (S): -3.610 -0.036 ----- ----- ----- 0.316 RESID 40 (S): 1.274 0.167 ----- ----- ----- -0.432 RESID 41 (V): -1.053 -0.306 ----- ----- ----- -0.361 RESID 42 (Q): -1.599 -0.053 ----- ----- ----- 0.000 RESID 43 (T): -0.818 0.337 ----- ----- ----- 0.270 RESID 44 (I): 2.839 -0.370 ----- ----- ----- 0.218 RESID 45 (V): 0.270 0.289 ----- ----- ----- 0.012 RESID 46 (R): -0.249 0.157 ----- ----- ----- 0.338 RESID 47 (K): -1.509 ----- ----- ----- ----- 0.461 RESID 48 (Y): 2.933 -0.005 ----- ----- ----- -0.167 RESID 49 (K): 0.926 0.085 ----- ----- ----- 0.383 RESID 50 (H): -2.533 0.276 ----- ----- ----- 0.379 RESID 51 (H): 2.346 0.157 ----- ----- ----- 0.682 RESID 52 (G): 4.840 ----- ----- ----- ----- 0.048 RESID 53 (T): -2.068 0.296 ----- ----- ----- 0.869 RESID 54 (T): 2.947 -0.260 ----- ----- ----- 0.451 RESID 55 (Q): 1.857 0.352 ----- ----- ----- 0.444 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 53 Average Difference: -0.085 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 55 Average Difference: -0.021 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 53 Average Difference: -0.248 +/- 0.485 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 116.199 3.305 RESID 2 (S): HA 4.148 4.148 4.465 -0.318 RESID 2 (S): H 8.216 8.216 8.514 -0.298 RESID 3 (M): N 121.232 121.232 117.151 4.081 RESID 3 (M): HA 4.293 4.293 4.073 0.220 RESID 3 (M): H 8.370 8.370 8.284 0.086 RESID 4 (G): N 110.044 110.044 107.533 2.511 RESID 4 (G): H 8.509 8.509 8.115 0.394 RESID 5 (K): N 121.232 121.232 122.213 -0.981 RESID 5 (K): HA 4.402 4.402 4.484 -0.082 RESID 5 (K): H 8.301 8.301 8.395 -0.094 RESID 6 (S): N 120.486 120.486 118.390 2.096 RESID 6 (S): HA 4.305 4.305 4.185 0.120 RESID 6 (S): H 8.215 8.215 8.880 -0.665 RESID 7 (K): N 123.967 123.967 120.284 3.683 RESID 7 (K): HA 4.280 4.280 4.323 -0.043 RESID 7 (K): H 8.504 8.504 8.259 0.245 RESID 8 (E): N 122.475 122.475 117.895 4.580 RESID 8 (E): HA 4.323 4.323 4.326 -0.003 RESID 8 (E): H 8.386 8.386 8.467 -0.081 RESID 9 (I): N 123.504 123.504 121.253 2.251 RESID 9 (I): HA 4.390 4.390 4.268 0.122 RESID 9 (I): H 8.434 8.434 8.194 0.240 RESID 10 (S): N 117.254 117.254 121.426 -4.172 RESID 10 (S): HA 4.454 4.454 4.696 -0.242 RESID 10 (S): H 8.440 8.440 8.150 0.290 RESID 11 (Q): N 121.678 121.678 122.241 -0.563 RESID 11 (Q): HA 4.441 4.441 3.976 0.465 RESID 11 (Q): H 9.073 9.073 8.962 0.111 RESID 12 (D): N 118.249 118.249 119.755 -1.506 RESID 12 (D): HA 4.415 4.415 4.356 0.059 RESID 12 (D): H 8.509 8.509 8.149 0.360 RESID 13 (L): N 122.227 122.227 121.339 0.888 RESID 13 (L): HA 4.179 4.179 3.953 0.226 RESID 13 (L): H 7.739 7.739 7.707 0.032 RESID 14 (R): N 119.492 119.492 118.291 1.201 RESID 14 (R): HA 3.768 3.768 3.885 -0.117 RESID 14 (R): H 8.456 8.456 8.317 0.139 RESID 15 (K): N 117.503 117.503 119.386 -1.883 RESID 15 (K): HA 3.942 3.942 4.006 -0.064 RESID 15 (K): H 7.835 7.835 7.595 0.240 RESID 16 (K): N 118.746 118.746 119.381 -0.635 RESID 16 (K): HA 4.139 4.139 4.083 0.056 RESID 16 (K): H 7.642 7.642 8.366 -0.724 RESID 17 (I): N 119.243 119.243 120.324 -1.081 RESID 17 (I): HA 3.430 3.430 3.798 -0.368 RESID 17 (I): H 8.349 8.349 8.395 -0.046 RESID 18 (V): N 118.995 118.995 119.136 -0.141 RESID 18 (V): HA 3.286 3.286 3.297 -0.011 RESID 18 (V): H 7.910 7.910 7.415 0.495 RESID 19 (D): N 120.735 120.735 120.483 0.252 RESID 19 (D): HA 4.362 4.362 4.323 0.039 RESID 19 (D): H 8.654 8.654 7.528 1.126 RESID 20 (L): N 120.780 120.780 120.370 0.410 RESID 20 (L): HA 4.139 4.139 3.920 0.219 RESID 20 (L): H 8.343 8.343 8.535 -0.192 RESID 21 (H): N 122.724 122.724 117.778 4.946 RESID 21 (H): HA 4.415 4.415 4.393 0.022 RESID 21 (H): H 8.670 8.670 7.776 0.894 RESID 22 (K): N 121.277 121.277 117.507 3.770 RESID 22 (K): HA 3.837 3.837 4.269 -0.432 RESID 22 (K): H 9.097 9.097 7.668 1.429 RESID 23 (S): N 111.785 111.785 113.750 -1.965 RESID 23 (S): HA 4.507 4.507 4.527 -0.020 RESID 23 (S): H 7.658 7.658 7.441 0.217 RESID 24 (G): N 108.056 108.056 110.322 -2.266 RESID 24 (G): H 7.669 7.669 8.666 -0.997 RESID 25 (S): N 117.752 117.752 119.481 -1.729 RESID 25 (S): HA 4.520 4.520 4.308 0.212 RESID 25 (S): H 7.947 7.947 8.074 -0.127 RESID 26 (S): N 119.954 119.954 117.477 2.477 RESID 26 (S): H 8.749 8.749 8.204 0.545 RESID 27 (L): N 121.232 121.232 123.236 -2.004 RESID 27 (L): HA 4.540 4.540 4.083 0.457 RESID 27 (L): H 8.761 8.761 7.592 1.169 RESID 28 (G): N 105.556 105.556 106.064 -0.508 RESID 28 (G): H 8.843 8.843 8.094 0.749 RESID 29 (A): N 125.956 125.956 124.295 1.661 RESID 29 (A): HA 4.201 4.201 4.039 0.162 RESID 29 (A): H 7.996 7.996 7.807 0.189 RESID 30 (I): N 119.787 119.787 114.938 4.849 RESID 30 (I): HA 3.467 3.467 3.610 -0.143 RESID 30 (I): H 8.439 8.439 7.500 0.939 RESID 31 (S): N 112.282 112.282 116.498 -4.216 RESID 31 (S): HA 4.271 4.271 4.122 0.149 RESID 31 (S): H 8.017 8.017 8.308 -0.291 RESID 32 (K): N 118.497 118.497 119.798 -1.301 RESID 32 (K): HA 4.152 4.152 4.173 -0.021 RESID 32 (K): H 8.022 8.022 7.737 0.285 RESID 33 (R): N 118.746 118.746 118.595 0.151 RESID 33 (R): HA 4.126 4.126 4.294 -0.168 RESID 33 (R): H 8.226 8.226 8.322 -0.096 RESID 34 (L): N 113.774 113.774 121.405 -7.631 RESID 34 (L): HA 4.403 4.403 4.372 0.031 RESID 34 (L): H 8.199 8.199 7.943 0.256 RESID 35 (K): N 116.757 116.757 117.575 -0.818 RESID 35 (K): HA 3.995 3.995 3.975 0.020 RESID 35 (K): H 7.776 7.776 7.891 -0.115 RESID 36 (V): N 115.514 115.514 121.607 -6.093 RESID 36 (V): H 7.621 7.621 8.061 -0.440 RESID 37 (P): HA 3.986 3.986 4.603 -0.617 RESID 38 (R): N 127.231 127.231 125.842 1.389 RESID 38 (R): HA 4.425 4.425 3.978 0.447 RESID 38 (R): H 9.180 9.180 8.829 0.351 RESID 39 (S): N 112.531 112.531 114.803 -2.272 RESID 39 (S): HA 4.226 4.226 4.234 -0.008 RESID 39 (S): H 8.895 8.895 8.439 0.456 RESID 40 (S): N 118.995 118.995 117.531 1.464 RESID 40 (S): HA 4.481 4.481 4.386 0.095 RESID 40 (S): H 7.284 7.284 7.635 -0.351 RESID 41 (V): N 121.729 121.729 123.266 -1.537 RESID 41 (V): HA 3.411 3.411 3.658 -0.247 RESID 41 (V): H 7.717 7.717 7.798 -0.081 RESID 42 (Q): N 117.503 117.503 116.348 1.155 RESID 42 (Q): HA 3.885 3.885 4.057 -0.172 RESID 42 (Q): H 8.718 8.718 8.698 0.020 RESID 43 (T): N 115.265 115.265 115.140 0.125 RESID 43 (T): HA 4.353 4.353 4.164 0.189 RESID 43 (T): H 7.819 7.819 7.472 0.347 RESID 44 (I): N 121.978 121.978 122.278 -0.300 RESID 44 (I): HA 3.758 3.758 3.975 -0.217 RESID 44 (I): H 7.761 7.761 7.525 0.236 RESID 45 (V): N 118.992 118.992 117.587 1.405 RESID 45 (V): HA 3.499 3.499 3.641 -0.142 RESID 45 (V): H 8.447 8.447 8.101 0.346 RESID 46 (R): N 119.492 119.492 118.080 1.412 RESID 46 (R): HA 4.014 4.014 3.859 0.155 RESID 46 (R): H 8.247 8.247 7.494 0.753 RESID 47 (K): N 118.000 118.000 119.111 -1.111 RESID 47 (K): H 7.878 7.878 7.171 0.707 RESID 48 (Y): N 119.989 119.989 117.833 2.156 RESID 48 (Y): HA 4.435 4.435 4.243 0.192 RESID 48 (Y): H 7.942 7.942 8.613 -0.671 RESID 49 (K): N 120.735 120.735 118.684 2.051 RESID 49 (K): HA 3.982 3.982 3.811 0.171 RESID 49 (K): H 8.135 8.135 6.969 1.166 RESID 50 (H): N 118.000 118.000 119.294 -1.294 RESID 50 (H): HA 4.573 4.573 4.346 0.227 RESID 50 (H): H 8.081 8.081 7.365 0.716 RESID 51 (H): N 119.870 119.870 118.310 1.560 RESID 51 (H): HA 4.614 4.614 4.366 0.248 RESID 51 (H): H 8.361 8.361 8.273 0.088 RESID 52 (G): N 109.796 109.796 105.867 3.929 RESID 52 (G): H 8.429 8.429 7.810 0.619 RESID 53 (T): N 113.525 113.525 114.336 -0.811 RESID 53 (T): HA 4.507 4.507 4.471 0.036 RESID 53 (T): H 8.151 8.151 8.217 -0.066 RESID 54 (T): N 116.508 116.508 116.226 0.282 RESID 54 (T): HA 4.395 4.395 4.471 -0.076 RESID 54 (T): H 8.295 8.295 7.938 0.357 RESID 55 (Q): N 122.972 122.972 120.871 2.101 RESID 55 (Q): HA 4.362 4.362 4.380 -0.018 RESID 55 (Q): H 8.472 8.472 7.708 0.764 N HA C CA CB H RESID 3 (M): 4.081 0.220 ----- ----- ----- 0.086 RESID 4 (G): 2.511 ----- ----- ----- ----- 0.394 RESID 5 (K): -0.981 -0.082 ----- ----- ----- -0.094 RESID 6 (S): 2.096 0.120 ----- ----- ----- -0.665 RESID 7 (K): 3.683 -0.043 ----- ----- ----- 0.245 RESID 8 (E): 4.580 -0.003 ----- ----- ----- -0.081 RESID 9 (I): 2.251 0.122 ----- ----- ----- 0.240 RESID 10 (S): -4.172 -0.242 ----- ----- ----- 0.290 RESID 11 (Q): -0.563 0.465 ----- ----- ----- 0.111 RESID 12 (D): -1.506 0.059 ----- ----- ----- 0.360 RESID 13 (L): 0.888 0.226 ----- ----- ----- 0.032 RESID 14 (R): 1.201 -0.117 ----- ----- ----- 0.139 RESID 15 (K): -1.883 -0.064 ----- ----- ----- 0.240 RESID 16 (K): -0.635 0.056 ----- ----- ----- -0.724 RESID 17 (I): -1.081 -0.368 ----- ----- ----- -0.046 RESID 18 (V): -0.141 -0.011 ----- ----- ----- 0.495 RESID 19 (D): 0.252 0.039 ----- ----- ----- 1.126 RESID 20 (L): 0.410 0.219 ----- ----- ----- -0.192 RESID 21 (H): 4.946 0.022 ----- ----- ----- 0.894 RESID 22 (K): 3.770 -0.432 ----- ----- ----- 1.429 RESID 23 (S): -1.965 -0.020 ----- ----- ----- 0.217 RESID 24 (G): -2.266 ----- ----- ----- ----- -0.997 RESID 25 (S): -1.729 0.212 ----- ----- ----- -0.127 RESID 26 (S): 2.477 ----- ----- ----- ----- 0.545 RESID 27 (L): -2.004 0.457 ----- ----- ----- 1.169 RESID 28 (G): -0.508 ----- ----- ----- ----- 0.749 RESID 29 (A): 1.661 0.162 ----- ----- ----- 0.189 RESID 30 (I): 4.849 -0.143 ----- ----- ----- 0.939 RESID 31 (S): -4.216 0.149 ----- ----- ----- -0.291 RESID 32 (K): -1.301 -0.021 ----- ----- ----- 0.285 RESID 33 (R): 0.151 -0.168 ----- ----- ----- -0.096 RESID 34 (L): -7.631 0.031 ----- ----- ----- 0.256 RESID 35 (K): -0.818 0.020 ----- ----- ----- -0.115 RESID 36 (V): -6.093 ----- ----- ----- ----- -0.440 RESID 37 (P): ----- -0.617 ----- ----- ----- ----- RESID 38 (R): 1.389 0.447 ----- ----- ----- 0.351 RESID 39 (S): -2.272 -0.008 ----- ----- ----- 0.456 RESID 40 (S): 1.464 0.095 ----- ----- ----- -0.351 RESID 41 (V): -1.537 -0.247 ----- ----- ----- -0.081 RESID 42 (Q): 1.155 -0.172 ----- ----- ----- 0.020 RESID 43 (T): 0.125 0.189 ----- ----- ----- 0.347 RESID 44 (I): -0.300 -0.217 ----- ----- ----- 0.236 RESID 45 (V): 1.405 -0.142 ----- ----- ----- 0.346 RESID 46 (R): 1.412 0.155 ----- ----- ----- 0.753 RESID 47 (K): -1.111 ----- ----- ----- ----- 0.707 RESID 48 (Y): 2.156 0.192 ----- ----- ----- -0.671 RESID 49 (K): 2.051 0.171 ----- ----- ----- 1.166 RESID 50 (H): -1.294 0.227 ----- ----- ----- 0.716 RESID 51 (H): 1.560 0.248 ----- ----- ----- 0.088 RESID 52 (G): 3.929 ----- ----- ----- ----- 0.619 RESID 53 (T): -0.811 0.036 ----- ----- ----- -0.066 RESID 54 (T): 0.282 -0.076 ----- ----- ----- 0.357 RESID 55 (Q): 2.101 -0.018 ----- ----- ----- 0.764 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 53 Average Difference: -0.289 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 55 Average Difference: -0.057 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 53 Average Difference: -0.227 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 119.504 119.504 114.116 5.388 RESID 2 (S): HA 4.148 4.148 4.003 0.145 RESID 2 (S): H 8.216 8.216 8.556 -0.340 RESID 3 (M): N 121.232 121.232 122.571 -1.339 RESID 3 (M): HA 4.293 4.293 4.561 -0.268 RESID 3 (M): H 8.370 8.370 7.963 0.407 RESID 4 (G): N 110.044 110.044 108.907 1.137 RESID 4 (G): H 8.509 8.509 8.047 0.462 RESID 5 (K): N 121.232 121.232 123.285 -2.053 RESID 5 (K): HA 4.402 4.402 4.622 -0.220 RESID 5 (K): H 8.301 8.301 7.930 0.371 RESID 6 (S): N 120.486 120.486 117.471 3.015 RESID 6 (S): HA 4.305 4.305 4.518 -0.213 RESID 6 (S): H 8.215 8.215 8.390 -0.175 RESID 7 (K): N 123.967 123.967 121.072 2.895 RESID 7 (K): HA 4.280 4.280 3.892 0.388 RESID 7 (K): H 8.504 8.504 8.394 0.110 RESID 8 (E): N 122.475 122.475 113.886 8.589 RESID 8 (E): HA 4.323 4.323 3.861 0.462 RESID 8 (E): H 8.386 8.386 8.670 -0.284 RESID 9 (I): N 123.504 123.504 118.707 4.797 RESID 9 (I): HA 4.390 4.390 4.168 0.222 RESID 9 (I): H 8.434 8.434 7.869 0.565 RESID 10 (S): N 117.254 117.254 121.026 -3.772 RESID 10 (S): HA 4.454 4.454 4.750 -0.296 RESID 10 (S): H 8.440 8.440 8.157 0.283 RESID 11 (Q): N 121.678 121.678 122.343 -0.665 RESID 11 (Q): HA 4.441 4.441 3.894 0.547 RESID 11 (Q): H 9.073 9.073 7.458 1.615 RESID 12 (D): N 118.249 118.249 118.665 -0.416 RESID 12 (D): HA 4.415 4.415 4.375 0.040 RESID 12 (D): H 8.509 8.509 8.516 -0.007 RESID 13 (L): N 122.227 122.227 120.472 1.755 RESID 13 (L): HA 4.179 4.179 3.939 0.240 RESID 13 (L): H 7.739 7.739 7.831 -0.092 RESID 14 (R): N 119.492 119.492 118.862 0.630 RESID 14 (R): HA 3.768 3.768 3.891 -0.123 RESID 14 (R): H 8.456 8.456 8.523 -0.067 RESID 15 (K): N 117.503 117.503 119.096 -1.593 RESID 15 (K): HA 3.942 3.942 3.948 -0.006 RESID 15 (K): H 7.835 7.835 8.092 -0.257 RESID 16 (K): N 118.746 118.746 119.479 -0.733 RESID 16 (K): HA 4.139 4.139 4.130 0.009 RESID 16 (K): H 7.642 7.642 7.906 -0.264 RESID 17 (I): N 119.243 119.243 121.266 -2.023 RESID 17 (I): HA 3.430 3.430 3.754 -0.324 RESID 17 (I): H 8.349 8.349 8.194 0.155 RESID 18 (V): N 118.995 118.995 118.660 0.335 RESID 18 (V): HA 3.286 3.286 3.497 -0.211 RESID 18 (V): H 7.910 7.910 8.229 -0.319 RESID 19 (D): N 120.735 120.735 120.111 0.624 RESID 19 (D): HA 4.362 4.362 4.368 -0.006 RESID 19 (D): H 8.654 8.654 7.571 1.083 RESID 20 (L): N 120.780 120.780 119.520 1.260 RESID 20 (L): HA 4.139 4.139 4.070 0.069 RESID 20 (L): H 8.343 8.343 8.094 0.249 RESID 21 (H): N 122.724 122.724 117.665 5.059 RESID 21 (H): HA 4.415 4.415 4.362 0.053 RESID 21 (H): H 8.670 8.670 7.632 1.038 RESID 22 (K): N 121.277 121.277 117.561 3.716 RESID 22 (K): HA 3.837 3.837 4.367 -0.530 RESID 22 (K): H 9.097 9.097 7.504 1.593 RESID 23 (S): N 111.785 111.785 114.055 -2.270 RESID 23 (S): HA 4.507 4.507 4.409 0.098 RESID 23 (S): H 7.658 7.658 7.604 0.054 RESID 24 (G): N 108.056 108.056 110.367 -2.311 RESID 24 (G): H 7.669 7.669 8.826 -1.157 RESID 25 (S): N 117.752 117.752 117.888 -0.136 RESID 25 (S): HA 4.520 4.520 4.264 0.256 RESID 25 (S): H 7.947 7.947 8.104 -0.157 RESID 26 (S): N 119.954 119.954 116.251 3.703 RESID 26 (S): H 8.749 8.749 8.230 0.519 RESID 27 (L): N 121.232 121.232 123.456 -2.224 RESID 27 (L): HA 4.540 4.540 4.159 0.381 RESID 27 (L): H 8.761 8.761 7.781 0.980 RESID 28 (G): N 105.556 105.556 106.498 -0.942 RESID 28 (G): H 8.843 8.843 8.697 0.146 RESID 29 (A): N 125.956 125.956 124.297 1.659 RESID 29 (A): HA 4.201 4.201 4.079 0.122 RESID 29 (A): H 7.996 7.996 7.810 0.186 RESID 30 (I): N 119.787 119.787 115.336 4.451 RESID 30 (I): HA 3.467 3.467 3.750 -0.283 RESID 30 (I): H 8.439 8.439 7.949 0.490 RESID 31 (S): N 112.282 112.282 117.473 -5.191 RESID 31 (S): HA 4.271 4.271 4.144 0.127 RESID 31 (S): H 8.017 8.017 8.486 -0.469 RESID 32 (K): N 118.497 118.497 121.707 -3.210 RESID 32 (K): HA 4.152 4.152 4.215 -0.063 RESID 32 (K): H 8.022 8.022 7.580 0.442 RESID 33 (R): N 118.746 118.746 119.983 -1.237 RESID 33 (R): HA 4.126 4.126 4.128 -0.002 RESID 33 (R): H 8.226 8.226 7.993 0.233 RESID 34 (L): N 113.774 113.774 117.509 -3.735 RESID 34 (L): HA 4.403 4.403 4.309 0.094 RESID 34 (L): H 8.199 8.199 7.986 0.213 RESID 35 (K): N 116.757 116.757 119.416 -2.659 RESID 35 (K): HA 3.995 3.995 4.052 -0.057 RESID 35 (K): H 7.776 7.776 7.429 0.347 RESID 36 (V): N 115.514 115.514 122.276 -6.762 RESID 36 (V): H 7.621 7.621 7.683 -0.062 RESID 37 (P): HA 3.986 3.986 4.576 -0.590 RESID 38 (R): N 127.231 127.231 124.343 2.888 RESID 38 (R): HA 4.425 4.425 3.943 0.482 RESID 38 (R): H 9.180 9.180 8.853 0.327 RESID 39 (S): N 112.531 112.531 113.908 -1.377 RESID 39 (S): HA 4.226 4.226 4.227 -0.001 RESID 39 (S): H 8.895 8.895 8.548 0.347 RESID 40 (S): N 118.995 118.995 117.488 1.507 RESID 40 (S): HA 4.481 4.481 4.435 0.046 RESID 40 (S): H 7.284 7.284 7.741 -0.457 RESID 41 (V): N 121.729 121.729 123.480 -1.751 RESID 41 (V): HA 3.411 3.411 3.662 -0.251 RESID 41 (V): H 7.717 7.717 7.793 -0.076 RESID 42 (Q): N 117.503 117.503 119.272 -1.769 RESID 42 (Q): HA 3.885 3.885 4.024 -0.139 RESID 42 (Q): H 8.718 8.718 8.286 0.432 RESID 43 (T): N 115.265 115.265 112.228 3.037 RESID 43 (T): HA 4.353 4.353 4.128 0.225 RESID 43 (T): H 7.819 7.819 7.697 0.122 RESID 44 (I): N 121.978 121.978 121.425 0.553 RESID 44 (I): HA 3.758 3.758 4.095 -0.337 RESID 44 (I): H 7.761 7.761 7.492 0.269 RESID 45 (V): N 118.992 118.992 117.685 1.307 RESID 45 (V): HA 3.499 3.499 3.284 0.215 RESID 45 (V): H 8.447 8.447 8.459 -0.012 RESID 46 (R): N 119.492 119.492 119.379 0.113 RESID 46 (R): HA 4.014 4.014 3.900 0.114 RESID 46 (R): H 8.247 8.247 8.005 0.242 RESID 47 (K): N 118.000 118.000 119.744 -1.744 RESID 47 (K): H 7.878 7.878 7.523 0.355 RESID 48 (Y): N 119.989 119.989 115.679 4.310 RESID 48 (Y): HA 4.435 4.435 4.658 -0.223 RESID 48 (Y): H 7.942 7.942 7.889 0.053 RESID 49 (K): N 120.735 120.735 121.629 -0.894 RESID 49 (K): HA 3.982 3.982 3.974 0.008 RESID 49 (K): H 8.135 8.135 7.254 0.881 RESID 50 (H): N 118.000 118.000 119.321 -1.321 RESID 50 (H): HA 4.573 4.573 4.348 0.225 RESID 50 (H): H 8.081 8.081 7.713 0.368 RESID 51 (H): N 119.870 119.870 118.046 1.824 RESID 51 (H): HA 4.614 4.614 4.469 0.145 RESID 51 (H): H 8.361 8.361 8.714 -0.353 RESID 52 (G): N 109.796 109.796 105.226 4.570 RESID 52 (G): H 8.429 8.429 8.543 -0.114 RESID 53 (T): N 113.525 113.525 116.406 -2.881 RESID 53 (T): HA 4.507 4.507 4.618 -0.111 RESID 53 (T): H 8.151 8.151 7.482 0.669 RESID 54 (T): N 116.508 116.508 117.137 -0.629 RESID 54 (T): HA 4.395 4.395 4.460 -0.065 RESID 54 (T): H 8.295 8.295 8.408 -0.113 RESID 55 (Q): N 122.972 122.972 121.777 1.195 RESID 55 (Q): HA 4.362 4.362 4.077 0.285 RESID 55 (Q): H 8.472 8.472 7.921 0.551 N HA C CA CB H RESID 3 (M): -1.339 -0.268 ----- ----- ----- 0.407 RESID 4 (G): 1.137 ----- ----- ----- ----- 0.462 RESID 5 (K): -2.053 -0.220 ----- ----- ----- 0.371 RESID 6 (S): 3.015 -0.213 ----- ----- ----- -0.175 RESID 7 (K): 2.895 0.388 ----- ----- ----- 0.110 RESID 8 (E): 8.589 0.462 ----- ----- ----- -0.284 RESID 9 (I): 4.797 0.222 ----- ----- ----- 0.565 RESID 10 (S): -3.772 -0.296 ----- ----- ----- 0.283 RESID 11 (Q): -0.665 0.547 ----- ----- ----- 1.615 RESID 12 (D): -0.416 0.040 ----- ----- ----- -0.007 RESID 13 (L): 1.755 0.240 ----- ----- ----- -0.092 RESID 14 (R): 0.630 -0.123 ----- ----- ----- -0.067 RESID 15 (K): -1.593 -0.006 ----- ----- ----- -0.257 RESID 16 (K): -0.733 0.009 ----- ----- ----- -0.264 RESID 17 (I): -2.023 -0.324 ----- ----- ----- 0.155 RESID 18 (V): 0.335 -0.211 ----- ----- ----- -0.319 RESID 19 (D): 0.624 -0.006 ----- ----- ----- 1.083 RESID 20 (L): 1.260 0.069 ----- ----- ----- 0.249 RESID 21 (H): 5.059 0.053 ----- ----- ----- 1.038 RESID 22 (K): 3.716 -0.530 ----- ----- ----- 1.593 RESID 23 (S): -2.270 0.098 ----- ----- ----- 0.054 RESID 24 (G): -2.311 ----- ----- ----- ----- -1.157 RESID 25 (S): -0.136 0.256 ----- ----- ----- -0.157 RESID 26 (S): 3.703 ----- ----- ----- ----- 0.519 RESID 27 (L): -2.224 0.381 ----- ----- ----- 0.980 RESID 28 (G): -0.942 ----- ----- ----- ----- 0.146 RESID 29 (A): 1.659 0.122 ----- ----- ----- 0.186 RESID 30 (I): 4.451 -0.283 ----- ----- ----- 0.490 RESID 31 (S): -5.191 0.127 ----- ----- ----- -0.469 RESID 32 (K): -3.210 -0.063 ----- ----- ----- 0.442 RESID 33 (R): -1.237 -0.002 ----- ----- ----- 0.233 RESID 34 (L): -3.735 0.094 ----- ----- ----- 0.213 RESID 35 (K): -2.659 -0.057 ----- ----- ----- 0.347 RESID 36 (V): -6.762 ----- ----- ----- ----- -0.062 RESID 37 (P): ----- -0.590 ----- ----- ----- ----- RESID 38 (R): 2.888 0.482 ----- ----- ----- 0.327 RESID 39 (S): -1.377 -0.001 ----- ----- ----- 0.347 RESID 40 (S): 1.507 0.046 ----- ----- ----- -0.457 RESID 41 (V): -1.751 -0.251 ----- ----- ----- -0.076 RESID 42 (Q): -1.769 -0.139 ----- ----- ----- 0.432 RESID 43 (T): 3.037 0.225 ----- ----- ----- 0.122 RESID 44 (I): 0.553 -0.337 ----- ----- ----- 0.269 RESID 45 (V): 1.307 0.215 ----- ----- ----- -0.012 RESID 46 (R): 0.113 0.114 ----- ----- ----- 0.242 RESID 47 (K): -1.744 ----- ----- ----- ----- 0.355 RESID 48 (Y): 4.310 -0.223 ----- ----- ----- 0.053 RESID 49 (K): -0.894 0.008 ----- ----- ----- 0.881 RESID 50 (H): -1.321 0.225 ----- ----- ----- 0.368 RESID 51 (H): 1.824 0.145 ----- ----- ----- -0.353 RESID 52 (G): 4.570 ----- ----- ----- ----- -0.114 RESID 53 (T): -2.881 -0.111 ----- ----- ----- 0.669 RESID 54 (T): -0.629 -0.065 ----- ----- ----- -0.113 RESID 55 (Q): 1.195 0.285 ----- ----- ----- 0.551 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 53 Average Difference: -0.277 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 55 Average Difference: -0.040 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 53 Average Difference: -0.215 +/- 0.494 ppm