For BMRB entry 25066: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 116.834 -3.353 RESID 4 (T): HA 3.996 3.996 3.858 0.138 RESID 4 (T): H 7.699 7.699 8.024 -0.325 RESID 5 (F): N 121.531 121.531 119.078 2.453 RESID 5 (F): HA 4.887 4.887 4.971 -0.084 RESID 5 (F): H 8.034 8.034 7.015 1.019 RESID 6 (P): HA 4.375 4.375 4.647 -0.272 RESID 7 (E): N 126.390 126.390 126.800 -0.410 RESID 7 (E): HA 3.928 3.928 3.778 0.150 RESID 7 (E): H 8.967 8.967 9.038 -0.071 RESID 8 (Q): N 116.282 116.282 118.288 -2.006 RESID 8 (Q): HA 3.995 3.995 4.044 -0.049 RESID 8 (Q): H 9.046 9.046 8.688 0.358 RESID 9 (T): N 116.775 116.775 113.433 3.342 RESID 9 (T): HA 4.126 4.126 4.140 -0.014 RESID 9 (T): H 7.072 7.072 7.841 -0.769 RESID 10 (I): N 120.842 120.842 123.501 -2.659 RESID 10 (I): HA 3.276 3.276 3.619 -0.343 RESID 10 (I): H 7.342 7.342 8.223 -0.881 RESID 11 (K): N 119.216 119.216 118.277 0.939 RESID 11 (K): HA 3.906 3.906 3.994 -0.088 RESID 11 (K): H 8.586 8.586 8.460 0.126 RESID 12 (Q): N 117.046 117.046 118.887 -1.841 RESID 12 (Q): HA 3.973 3.973 4.168 -0.195 RESID 12 (Q): H 7.589 7.589 7.797 -0.208 RESID 13 (L): N 117.234 117.234 120.744 -3.510 RESID 13 (L): HA 4.197 4.197 4.292 -0.095 RESID 13 (L): H 7.219 7.219 8.388 -1.169 RESID 14 (M): N 120.717 120.717 118.025 2.692 RESID 14 (M): HA 4.468 4.468 4.572 -0.104 RESID 14 (M): H 8.777 8.777 8.969 -0.192 RESID 15 (D): N 119.445 119.445 120.151 -0.706 RESID 15 (D): HA 4.398 4.398 4.429 -0.031 RESID 15 (D): H 8.542 8.542 8.012 0.530 RESID 16 (L): N 118.590 118.590 117.483 1.107 RESID 16 (L): HA 4.265 4.265 4.128 0.137 RESID 16 (L): H 7.398 7.398 7.550 -0.152 RESID 17 (G): N 105.555 105.555 104.262 1.293 RESID 17 (G): H 8.261 8.261 7.541 0.720 RESID 18 (F): N 117.881 117.881 120.828 -2.947 RESID 18 (F): HA 4.894 4.894 4.952 -0.058 RESID 18 (F): H 7.298 7.298 7.224 0.074 RESID 19 (P): HA 4.557 4.557 4.665 -0.108 RESID 20 (R): N 121.656 121.656 121.530 0.126 RESID 20 (R): HA 3.565 3.565 3.973 -0.408 RESID 20 (R): H 8.874 8.874 8.769 0.105 RESID 21 (D): N 114.415 114.415 117.725 -3.310 RESID 21 (D): HA 4.176 4.176 4.303 -0.127 RESID 21 (D): H 8.723 8.723 8.663 0.060 RESID 22 (A): N 121.426 121.426 120.635 0.791 RESID 22 (A): HA 3.995 3.995 3.971 0.024 RESID 22 (A): H 6.960 6.960 7.775 -0.815 RESID 23 (V): N 119.445 119.445 119.075 0.370 RESID 23 (V): HA 3.277 3.277 3.640 -0.363 RESID 23 (V): H 7.756 7.756 7.349 0.407 RESID 24 (V): N 118.736 118.736 119.487 -0.751 RESID 24 (V): HA 3.300 3.300 1.398 1.902 RESID 24 (V): H 8.520 8.520 7.454 1.066 RESID 25 (K): N 118.632 118.632 119.412 -0.780 RESID 25 (K): HA 3.815 3.815 3.891 -0.076 RESID 25 (K): H 7.488 7.488 8.259 -0.771 RESID 26 (A): N 121.697 121.697 121.534 0.163 RESID 26 (A): HA 3.928 3.928 4.283 -0.355 RESID 26 (A): H 7.702 7.702 7.847 -0.145 RESID 27 (L): N 117.308 117.308 119.449 -2.141 RESID 27 (L): HA 3.523 3.523 4.667 -1.144 RESID 27 (L): H 8.094 8.094 8.728 -0.634 RESID 28 (K): N 119.362 119.362 121.230 -1.868 RESID 28 (K): HA 4.129 4.129 4.277 -0.148 RESID 28 (K): H 8.206 8.206 8.412 -0.206 RESID 29 (Q): N 118.652 118.652 116.741 1.911 RESID 29 (Q): HA 4.018 4.018 4.283 -0.265 RESID 29 (Q): H 7.701 7.701 7.862 -0.161 RESID 30 (T): N 106.842 106.842 108.852 -2.010 RESID 30 (T): HA 4.467 4.467 4.378 0.089 RESID 30 (T): H 7.668 7.668 7.727 -0.059 RESID 31 (N): N 119.987 119.987 119.005 0.982 RESID 31 (N): HA 4.445 4.445 4.294 0.151 RESID 31 (N): H 7.824 7.824 8.193 -0.369 RESID 32 (G): N 103.111 103.111 104.105 -0.994 RESID 32 (G): H 9.195 9.195 8.874 0.321 RESID 33 (N): N 118.444 118.444 118.166 0.278 RESID 33 (N): HA 4.506 4.506 4.683 -0.177 RESID 33 (N): H 7.217 7.217 7.453 -0.236 RESID 34 (A): N 131.993 131.993 129.913 2.080 RESID 34 (A): HA 3.680 3.680 4.019 -0.339 RESID 34 (A): H 8.945 8.945 9.020 -0.075 RESID 35 (E): N 120.237 120.237 118.111 2.126 RESID 35 (E): HA 3.928 3.928 4.159 -0.231 RESID 35 (E): H 8.083 8.083 8.957 -0.874 RESID 36 (F): N 118.840 118.840 118.900 -0.060 RESID 36 (F): HA 4.538 4.538 4.257 0.281 RESID 36 (F): H 8.091 8.091 7.843 0.248 RESID 37 (A): N 123.283 123.283 121.485 1.798 RESID 37 (A): HA 3.659 3.659 4.125 -0.466 RESID 37 (A): H 8.317 8.317 8.518 -0.201 RESID 38 (A): N 118.986 118.986 121.753 -2.767 RESID 38 (A): HA 3.568 3.568 4.082 -0.514 RESID 38 (A): H 7.925 7.925 8.843 -0.918 RESID 39 (S): N 110.058 110.058 113.281 -3.223 RESID 39 (S): HA 4.188 4.188 4.119 0.069 RESID 39 (S): H 7.174 7.174 7.613 -0.439 RESID 40 (L): N 120.821 120.821 122.168 -1.347 RESID 40 (L): HA 3.928 3.928 4.337 -0.409 RESID 40 (L): H 7.489 7.489 7.523 -0.034 RESID 41 (L): N 121.218 121.218 119.811 1.407 RESID 41 (L): HA 3.389 3.389 4.064 -0.675 RESID 41 (L): H 7.836 7.836 8.567 -0.731 RESID 42 (F): N 115.079 115.079 120.000 -4.921 RESID 42 (F): HA 4.506 4.506 4.018 0.488 RESID 42 (F): H 7.690 7.690 8.322 -0.632 RESID 43 (Q): N 118.402 118.402 118.680 -0.278 RESID 43 (Q): HA 4.308 4.308 4.156 0.152 RESID 43 (Q): H 7.544 7.544 8.015 -0.471 N HA C CA CB H RESID 5 (F): 2.453 -0.084 ----- ----- ----- 1.019 RESID 6 (P): ----- -0.272 ----- ----- ----- ----- RESID 7 (E): -0.410 0.150 ----- ----- ----- -0.071 RESID 8 (Q): -2.006 -0.049 ----- ----- ----- 0.358 RESID 9 (T): 3.342 -0.014 ----- ----- ----- -0.769 RESID 10 (I): -2.659 -0.343 ----- ----- ----- -0.881 RESID 11 (K): 0.939 -0.088 ----- ----- ----- 0.126 RESID 12 (Q): -1.841 -0.195 ----- ----- ----- -0.208 RESID 13 (L): -3.510 -0.095 ----- ----- ----- -1.169 RESID 14 (M): 2.692 -0.104 ----- ----- ----- -0.192 RESID 15 (D): -0.706 -0.031 ----- ----- ----- 0.530 RESID 16 (L): 1.107 0.137 ----- ----- ----- -0.152 RESID 17 (G): 1.293 ----- ----- ----- ----- 0.720 RESID 18 (F): -2.947 -0.058 ----- ----- ----- 0.074 RESID 19 (P): ----- -0.108 ----- ----- ----- ----- RESID 20 (R): 0.126 -0.408 ----- ----- ----- 0.105 RESID 21 (D): -3.310 -0.127 ----- ----- ----- 0.060 RESID 22 (A): 0.791 0.024 ----- ----- ----- -0.815 RESID 23 (V): 0.370 -0.363 ----- ----- ----- 0.407 RESID 24 (V): -0.751 1.902 ----- ----- ----- 1.066 RESID 25 (K): -0.780 -0.076 ----- ----- ----- -0.771 RESID 26 (A): 0.163 -0.355 ----- ----- ----- -0.145 RESID 27 (L): -2.141 -1.144 ----- ----- ----- -0.634 RESID 28 (K): -1.868 -0.148 ----- ----- ----- -0.206 RESID 29 (Q): 1.911 -0.265 ----- ----- ----- -0.161 RESID 30 (T): -2.010 0.089 ----- ----- ----- -0.059 RESID 31 (N): 0.982 0.151 ----- ----- ----- -0.369 RESID 32 (G): -0.994 ----- ----- ----- ----- 0.321 RESID 33 (N): 0.278 -0.177 ----- ----- ----- -0.236 RESID 34 (A): 2.080 -0.339 ----- ----- ----- -0.075 RESID 35 (E): 2.126 -0.231 ----- ----- ----- -0.874 RESID 36 (F): -0.060 0.281 ----- ----- ----- 0.248 RESID 37 (A): 1.798 -0.466 ----- ----- ----- -0.201 RESID 38 (A): -2.767 -0.514 ----- ----- ----- -0.918 RESID 39 (S): -3.223 0.069 ----- ----- ----- -0.439 RESID 40 (L): -1.347 -0.409 ----- ----- ----- -0.034 RESID 41 (L): 1.407 -0.675 ----- ----- ----- -0.731 RESID 42 (F): -4.921 0.488 ----- ----- ----- -0.632 RESID 43 (Q): -0.278 0.152 ----- ----- ----- -0.471 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 38 Average Difference: 0.474 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 38 Average Difference: 0.094 +/- 0.440 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: 0.547 ppm Count: 38 Average Difference: 0.171 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 113.689 -0.208 RESID 4 (T): HA 3.996 3.996 3.996 -0.000 RESID 4 (T): H 7.699 7.699 7.389 0.310 RESID 5 (F): N 121.531 121.531 119.661 1.870 RESID 5 (F): HA 4.887 4.887 5.116 -0.229 RESID 5 (F): H 8.034 8.034 7.330 0.704 RESID 6 (P): HA 4.375 4.375 4.612 -0.237 RESID 7 (E): N 126.390 126.390 122.684 3.706 RESID 7 (E): HA 3.928 3.928 3.934 -0.006 RESID 7 (E): H 8.967 8.967 8.989 -0.022 RESID 8 (Q): N 116.282 116.282 117.711 -1.429 RESID 8 (Q): HA 3.995 3.995 4.010 -0.015 RESID 8 (Q): H 9.046 9.046 8.575 0.471 RESID 9 (T): N 116.775 116.775 113.644 3.131 RESID 9 (T): HA 4.126 4.126 4.151 -0.025 RESID 9 (T): H 7.072 7.072 7.676 -0.604 RESID 10 (I): N 120.842 120.842 123.482 -2.640 RESID 10 (I): HA 3.276 3.276 3.766 -0.490 RESID 10 (I): H 7.342 7.342 8.653 -1.311 RESID 11 (K): N 119.216 119.216 118.808 0.408 RESID 11 (K): HA 3.906 3.906 3.992 -0.086 RESID 11 (K): H 8.586 8.586 8.448 0.138 RESID 12 (Q): N 117.046 117.046 119.222 -2.176 RESID 12 (Q): HA 3.973 3.973 4.144 -0.171 RESID 12 (Q): H 7.589 7.589 8.224 -0.635 RESID 13 (L): N 117.234 117.234 119.095 -1.861 RESID 13 (L): HA 4.197 4.197 4.345 -0.148 RESID 13 (L): H 7.219 7.219 8.215 -0.996 RESID 14 (M): N 120.717 120.717 118.059 2.658 RESID 14 (M): HA 4.468 4.468 4.518 -0.050 RESID 14 (M): H 8.777 8.777 8.963 -0.186 RESID 15 (D): N 119.445 119.445 121.718 -2.273 RESID 15 (D): HA 4.398 4.398 4.397 0.001 RESID 15 (D): H 8.542 8.542 7.909 0.633 RESID 16 (L): N 118.590 118.590 118.149 0.441 RESID 16 (L): HA 4.265 4.265 4.072 0.193 RESID 16 (L): H 7.398 7.398 7.338 0.060 RESID 17 (G): N 105.555 105.555 103.206 2.349 RESID 17 (G): H 8.261 8.261 7.555 0.706 RESID 18 (F): N 117.881 117.881 121.750 -3.869 RESID 18 (F): HA 4.894 4.894 4.856 0.038 RESID 18 (F): H 7.298 7.298 7.342 -0.044 RESID 19 (P): HA 4.557 4.557 4.658 -0.101 RESID 20 (R): N 121.656 121.656 121.712 -0.056 RESID 20 (R): HA 3.565 3.565 3.928 -0.363 RESID 20 (R): H 8.874 8.874 8.752 0.122 RESID 21 (D): N 114.415 114.415 117.337 -2.922 RESID 21 (D): HA 4.176 4.176 4.341 -0.165 RESID 21 (D): H 8.723 8.723 8.651 0.072 RESID 22 (A): N 121.426 121.426 121.015 0.411 RESID 22 (A): HA 3.995 3.995 4.140 -0.145 RESID 22 (A): H 6.960 6.960 7.895 -0.935 RESID 23 (V): N 119.445 119.445 120.165 -0.720 RESID 23 (V): HA 3.277 3.277 3.665 -0.388 RESID 23 (V): H 7.756 7.756 7.560 0.196 RESID 24 (V): N 118.736 118.736 120.017 -1.281 RESID 24 (V): HA 3.300 3.300 2.256 1.044 RESID 24 (V): H 8.520 8.520 7.624 0.896 RESID 25 (K): N 118.632 118.632 118.940 -0.308 RESID 25 (K): HA 3.815 3.815 3.846 -0.031 RESID 25 (K): H 7.488 7.488 8.124 -0.636 RESID 26 (A): N 121.697 121.697 121.762 -0.065 RESID 26 (A): HA 3.928 3.928 4.166 -0.238 RESID 26 (A): H 7.702 7.702 7.565 0.137 RESID 27 (L): N 117.308 117.308 119.638 -2.330 RESID 27 (L): HA 3.523 3.523 4.464 -0.941 RESID 27 (L): H 8.094 8.094 8.942 -0.848 RESID 28 (K): N 119.362 119.362 120.979 -1.617 RESID 28 (K): HA 4.129 4.129 4.235 -0.106 RESID 28 (K): H 8.206 8.206 8.443 -0.237 RESID 29 (Q): N 118.652 118.652 116.566 2.086 RESID 29 (Q): HA 4.018 4.018 4.238 -0.220 RESID 29 (Q): H 7.701 7.701 7.749 -0.048 RESID 30 (T): N 106.842 106.842 109.826 -2.984 RESID 30 (T): HA 4.467 4.467 4.348 0.119 RESID 30 (T): H 7.668 7.668 7.913 -0.245 RESID 31 (N): N 119.987 119.987 119.254 0.733 RESID 31 (N): HA 4.445 4.445 4.350 0.095 RESID 31 (N): H 7.824 7.824 8.173 -0.349 RESID 32 (G): N 103.111 103.111 103.452 -0.341 RESID 32 (G): H 9.195 9.195 8.951 0.244 RESID 33 (N): N 118.444 118.444 118.241 0.203 RESID 33 (N): HA 4.506 4.506 4.725 -0.219 RESID 33 (N): H 7.217 7.217 7.444 -0.227 RESID 34 (A): N 131.993 131.993 128.721 3.272 RESID 34 (A): HA 3.680 3.680 4.034 -0.354 RESID 34 (A): H 8.945 8.945 9.048 -0.103 RESID 35 (E): N 120.237 120.237 119.088 1.149 RESID 35 (E): HA 3.928 3.928 4.124 -0.196 RESID 35 (E): H 8.083 8.083 9.007 -0.924 RESID 36 (F): N 118.840 118.840 118.145 0.695 RESID 36 (F): HA 4.538 4.538 4.246 0.292 RESID 36 (F): H 8.091 8.091 8.434 -0.343 RESID 37 (A): N 123.283 123.283 122.304 0.979 RESID 37 (A): HA 3.659 3.659 4.107 -0.448 RESID 37 (A): H 8.317 8.317 8.225 0.092 RESID 38 (A): N 118.986 118.986 121.029 -2.043 RESID 38 (A): HA 3.568 3.568 4.107 -0.539 RESID 38 (A): H 7.925 7.925 8.852 -0.927 RESID 39 (S): N 110.058 110.058 113.918 -3.860 RESID 39 (S): HA 4.188 4.188 4.135 0.053 RESID 39 (S): H 7.174 7.174 7.586 -0.412 RESID 40 (L): N 120.821 120.821 122.111 -1.290 RESID 40 (L): HA 3.928 3.928 4.355 -0.427 RESID 40 (L): H 7.489 7.489 7.651 -0.162 RESID 41 (L): N 121.218 121.218 119.328 1.890 RESID 41 (L): HA 3.389 3.389 4.074 -0.685 RESID 41 (L): H 7.836 7.836 8.269 -0.433 RESID 42 (F): N 115.079 115.079 120.084 -5.005 RESID 42 (F): HA 4.506 4.506 4.109 0.397 RESID 42 (F): H 7.690 7.690 8.503 -0.813 RESID 43 (Q): N 118.402 118.402 117.482 0.920 RESID 43 (Q): HA 4.308 4.308 3.893 0.415 RESID 43 (Q): H 7.544 7.544 7.635 -0.091 N HA C CA CB H RESID 5 (F): 1.870 -0.229 ----- ----- ----- 0.704 RESID 6 (P): ----- -0.237 ----- ----- ----- ----- RESID 7 (E): 3.706 -0.006 ----- ----- ----- -0.022 RESID 8 (Q): -1.429 -0.015 ----- ----- ----- 0.471 RESID 9 (T): 3.131 -0.025 ----- ----- ----- -0.604 RESID 10 (I): -2.640 -0.490 ----- ----- ----- -1.311 RESID 11 (K): 0.408 -0.086 ----- ----- ----- 0.138 RESID 12 (Q): -2.176 -0.171 ----- ----- ----- -0.635 RESID 13 (L): -1.861 -0.148 ----- ----- ----- -0.996 RESID 14 (M): 2.658 -0.050 ----- ----- ----- -0.186 RESID 15 (D): -2.273 0.001 ----- ----- ----- 0.633 RESID 16 (L): 0.441 0.193 ----- ----- ----- 0.060 RESID 17 (G): 2.349 ----- ----- ----- ----- 0.706 RESID 18 (F): -3.869 0.038 ----- ----- ----- -0.044 RESID 19 (P): ----- -0.101 ----- ----- ----- ----- RESID 20 (R): -0.056 -0.363 ----- ----- ----- 0.122 RESID 21 (D): -2.922 -0.165 ----- ----- ----- 0.072 RESID 22 (A): 0.411 -0.145 ----- ----- ----- -0.935 RESID 23 (V): -0.720 -0.388 ----- ----- ----- 0.196 RESID 24 (V): -1.281 1.044 ----- ----- ----- 0.896 RESID 25 (K): -0.308 -0.031 ----- ----- ----- -0.636 RESID 26 (A): -0.065 -0.238 ----- ----- ----- 0.137 RESID 27 (L): -2.330 -0.941 ----- ----- ----- -0.848 RESID 28 (K): -1.617 -0.106 ----- ----- ----- -0.237 RESID 29 (Q): 2.086 -0.220 ----- ----- ----- -0.048 RESID 30 (T): -2.984 0.119 ----- ----- ----- -0.245 RESID 31 (N): 0.733 0.095 ----- ----- ----- -0.349 RESID 32 (G): -0.341 ----- ----- ----- ----- 0.244 RESID 33 (N): 0.203 -0.219 ----- ----- ----- -0.227 RESID 34 (A): 3.272 -0.354 ----- ----- ----- -0.103 RESID 35 (E): 1.149 -0.196 ----- ----- ----- -0.924 RESID 36 (F): 0.695 0.292 ----- ----- ----- -0.343 RESID 37 (A): 0.979 -0.448 ----- ----- ----- 0.092 RESID 38 (A): -2.043 -0.539 ----- ----- ----- -0.927 RESID 39 (S): -3.860 0.053 ----- ----- ----- -0.412 RESID 40 (L): -1.290 -0.427 ----- ----- ----- -0.162 RESID 41 (L): 1.890 -0.685 ----- ----- ----- -0.433 RESID 42 (F): -5.005 0.397 ----- ----- ----- -0.813 RESID 43 (Q): 0.920 0.415 ----- ----- ----- -0.091 DATA CS_STAT_INFO N RMS: 2.140 ppm Count: 38 Average Difference: 0.326 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 38 Average Difference: 0.115 +/- 0.336 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: 0.547 ppm Count: 38 Average Difference: 0.178 +/- 0.525 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 116.269 -2.788 RESID 4 (T): HA 3.996 3.996 4.038 -0.042 RESID 4 (T): H 7.699 7.699 7.635 0.064 RESID 5 (F): N 121.531 121.531 118.040 3.491 RESID 5 (F): HA 4.887 4.887 5.059 -0.172 RESID 5 (F): H 8.034 8.034 7.745 0.289 RESID 6 (P): HA 4.375 4.375 4.629 -0.254 RESID 7 (E): N 126.390 126.390 123.294 3.096 RESID 7 (E): HA 3.928 3.928 3.920 0.008 RESID 7 (E): H 8.967 8.967 8.967 0.000 RESID 8 (Q): N 116.282 116.282 118.724 -2.442 RESID 8 (Q): HA 3.995 3.995 4.057 -0.062 RESID 8 (Q): H 9.046 9.046 8.797 0.249 RESID 9 (T): N 116.775 116.775 113.736 3.039 RESID 9 (T): HA 4.126 4.126 4.255 -0.129 RESID 9 (T): H 7.072 7.072 7.618 -0.546 RESID 10 (I): N 120.842 120.842 123.392 -2.550 RESID 10 (I): HA 3.276 3.276 3.630 -0.354 RESID 10 (I): H 7.342 7.342 8.552 -1.210 RESID 11 (K): N 119.216 119.216 118.693 0.523 RESID 11 (K): HA 3.906 3.906 3.973 -0.067 RESID 11 (K): H 8.586 8.586 8.079 0.507 RESID 12 (Q): N 117.046 117.046 119.538 -2.492 RESID 12 (Q): HA 3.973 3.973 4.116 -0.143 RESID 12 (Q): H 7.589 7.589 7.960 -0.371 RESID 13 (L): N 117.234 117.234 119.468 -2.234 RESID 13 (L): HA 4.197 4.197 4.320 -0.123 RESID 13 (L): H 7.219 7.219 7.888 -0.669 RESID 14 (M): N 120.717 120.717 118.655 2.062 RESID 14 (M): HA 4.468 4.468 4.415 0.053 RESID 14 (M): H 8.777 8.777 8.914 -0.137 RESID 15 (D): N 119.445 119.445 118.982 0.463 RESID 15 (D): HA 4.398 4.398 4.397 0.001 RESID 15 (D): H 8.542 8.542 7.873 0.669 RESID 16 (L): N 118.590 118.590 118.173 0.417 RESID 16 (L): HA 4.265 4.265 4.117 0.148 RESID 16 (L): H 7.398 7.398 7.462 -0.064 RESID 17 (G): N 105.555 105.555 103.176 2.379 RESID 17 (G): H 8.261 8.261 7.229 1.032 RESID 18 (F): N 117.881 117.881 121.201 -3.320 RESID 18 (F): HA 4.894 4.894 4.960 -0.066 RESID 18 (F): H 7.298 7.298 7.652 -0.354 RESID 19 (P): HA 4.557 4.557 4.681 -0.124 RESID 20 (R): N 121.656 121.656 121.245 0.411 RESID 20 (R): HA 3.565 3.565 3.920 -0.355 RESID 20 (R): H 8.874 8.874 8.819 0.055 RESID 21 (D): N 114.415 114.415 118.992 -4.577 RESID 21 (D): HA 4.176 4.176 4.353 -0.177 RESID 21 (D): H 8.723 8.723 8.544 0.179 RESID 22 (A): N 121.426 121.426 121.331 0.095 RESID 22 (A): HA 3.995 3.995 4.141 -0.146 RESID 22 (A): H 6.960 6.960 7.585 -0.625 RESID 23 (V): N 119.445 119.445 120.107 -0.662 RESID 23 (V): HA 3.277 3.277 3.693 -0.416 RESID 23 (V): H 7.756 7.756 7.493 0.263 RESID 24 (V): N 118.736 118.736 119.754 -1.018 RESID 24 (V): HA 3.300 3.300 2.734 0.566 RESID 24 (V): H 8.520 8.520 7.581 0.939 RESID 25 (K): N 118.632 118.632 119.051 -0.419 RESID 25 (K): HA 3.815 3.815 3.902 -0.087 RESID 25 (K): H 7.488 7.488 8.388 -0.900 RESID 26 (A): N 121.697 121.697 122.008 -0.311 RESID 26 (A): HA 3.928 3.928 4.223 -0.295 RESID 26 (A): H 7.702 7.702 7.599 0.103 RESID 27 (L): N 117.308 117.308 119.199 -1.891 RESID 27 (L): HA 3.523 3.523 4.579 -1.056 RESID 27 (L): H 8.094 8.094 8.901 -0.807 RESID 28 (K): N 119.362 119.362 120.527 -1.165 RESID 28 (K): HA 4.129 4.129 4.287 -0.158 RESID 28 (K): H 8.206 8.206 8.720 -0.514 RESID 29 (Q): N 118.652 118.652 116.594 2.058 RESID 29 (Q): HA 4.018 4.018 4.240 -0.222 RESID 29 (Q): H 7.701 7.701 7.675 0.026 RESID 30 (T): N 106.842 106.842 108.452 -1.610 RESID 30 (T): HA 4.467 4.467 4.423 0.044 RESID 30 (T): H 7.668 7.668 7.847 -0.179 RESID 31 (N): N 119.987 119.987 118.815 1.172 RESID 31 (N): HA 4.445 4.445 4.414 0.031 RESID 31 (N): H 7.824 7.824 8.247 -0.423 RESID 32 (G): N 103.111 103.111 104.691 -1.580 RESID 32 (G): H 9.195 9.195 8.846 0.349 RESID 33 (N): N 118.444 118.444 116.311 2.133 RESID 33 (N): HA 4.506 4.506 4.687 -0.181 RESID 33 (N): H 7.217 7.217 7.339 -0.122 RESID 34 (A): N 131.993 131.993 125.991 6.002 RESID 34 (A): HA 3.680 3.680 4.160 -0.480 RESID 34 (A): H 8.945 8.945 8.967 -0.022 RESID 35 (E): N 120.237 120.237 119.589 0.648 RESID 35 (E): HA 3.928 3.928 4.264 -0.336 RESID 35 (E): H 8.083 8.083 8.922 -0.839 RESID 36 (F): N 118.840 118.840 118.115 0.725 RESID 36 (F): HA 4.538 4.538 4.266 0.272 RESID 36 (F): H 8.091 8.091 8.622 -0.531 RESID 37 (A): N 123.283 123.283 122.989 0.294 RESID 37 (A): HA 3.659 3.659 4.059 -0.400 RESID 37 (A): H 8.317 8.317 7.813 0.504 RESID 38 (A): N 118.986 118.986 120.613 -1.627 RESID 38 (A): HA 3.568 3.568 4.114 -0.546 RESID 38 (A): H 7.925 7.925 8.192 -0.267 RESID 39 (S): N 110.058 110.058 113.537 -3.479 RESID 39 (S): HA 4.188 4.188 4.172 0.016 RESID 39 (S): H 7.174 7.174 7.621 -0.447 RESID 40 (L): N 120.821 120.821 120.748 0.073 RESID 40 (L): HA 3.928 3.928 4.648 -0.720 RESID 40 (L): H 7.489 7.489 7.664 -0.175 RESID 41 (L): N 121.218 121.218 119.807 1.411 RESID 41 (L): HA 3.389 3.389 4.145 -0.756 RESID 41 (L): H 7.836 7.836 8.471 -0.635 RESID 42 (F): N 115.079 115.079 120.093 -5.014 RESID 42 (F): HA 4.506 4.506 4.083 0.423 RESID 42 (F): H 7.690 7.690 8.328 -0.638 RESID 43 (Q): N 118.402 118.402 118.213 0.189 RESID 43 (Q): HA 4.308 4.308 4.168 0.140 RESID 43 (Q): H 7.544 7.544 7.976 -0.432 N HA C CA CB H RESID 5 (F): 3.491 -0.172 ----- ----- ----- 0.289 RESID 6 (P): ----- -0.254 ----- ----- ----- ----- RESID 7 (E): 3.096 0.008 ----- ----- ----- 0.000 RESID 8 (Q): -2.442 -0.062 ----- ----- ----- 0.249 RESID 9 (T): 3.039 -0.129 ----- ----- ----- -0.546 RESID 10 (I): -2.550 -0.354 ----- ----- ----- -1.210 RESID 11 (K): 0.523 -0.067 ----- ----- ----- 0.507 RESID 12 (Q): -2.492 -0.143 ----- ----- ----- -0.371 RESID 13 (L): -2.234 -0.123 ----- ----- ----- -0.669 RESID 14 (M): 2.062 0.053 ----- ----- ----- -0.137 RESID 15 (D): 0.463 0.001 ----- ----- ----- 0.669 RESID 16 (L): 0.417 0.148 ----- ----- ----- -0.064 RESID 17 (G): 2.379 ----- ----- ----- ----- 1.032 RESID 18 (F): -3.320 -0.066 ----- ----- ----- -0.354 RESID 19 (P): ----- -0.124 ----- ----- ----- ----- RESID 20 (R): 0.411 -0.355 ----- ----- ----- 0.055 RESID 21 (D): -4.577 -0.177 ----- ----- ----- 0.179 RESID 22 (A): 0.095 -0.146 ----- ----- ----- -0.625 RESID 23 (V): -0.662 -0.416 ----- ----- ----- 0.263 RESID 24 (V): -1.018 0.566 ----- ----- ----- 0.939 RESID 25 (K): -0.419 -0.087 ----- ----- ----- -0.900 RESID 26 (A): -0.311 -0.295 ----- ----- ----- 0.103 RESID 27 (L): -1.891 -1.056 ----- ----- ----- -0.807 RESID 28 (K): -1.165 -0.158 ----- ----- ----- -0.514 RESID 29 (Q): 2.058 -0.222 ----- ----- ----- 0.026 RESID 30 (T): -1.610 0.044 ----- ----- ----- -0.179 RESID 31 (N): 1.172 0.031 ----- ----- ----- -0.423 RESID 32 (G): -1.580 ----- ----- ----- ----- 0.349 RESID 33 (N): 2.133 -0.181 ----- ----- ----- -0.122 RESID 34 (A): 6.002 -0.480 ----- ----- ----- -0.022 RESID 35 (E): 0.648 -0.336 ----- ----- ----- -0.839 RESID 36 (F): 0.725 0.272 ----- ----- ----- -0.531 RESID 37 (A): 0.294 -0.400 ----- ----- ----- 0.504 RESID 38 (A): -1.627 -0.546 ----- ----- ----- -0.267 RESID 39 (S): -3.479 0.016 ----- ----- ----- -0.447 RESID 40 (L): 0.073 -0.720 ----- ----- ----- -0.175 RESID 41 (L): 1.411 -0.756 ----- ----- ----- -0.635 RESID 42 (F): -5.014 0.423 ----- ----- ----- -0.638 RESID 43 (Q): 0.189 0.140 ----- ----- ----- -0.432 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 38 Average Difference: 0.224 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 38 Average Difference: 0.162 +/- 0.307 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: 0.524 ppm Count: 38 Average Difference: 0.149 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 113.389 0.092 RESID 4 (T): HA 3.996 3.996 3.934 0.062 RESID 4 (T): H 7.699 7.699 7.356 0.343 RESID 5 (F): N 121.531 121.531 118.210 3.321 RESID 5 (F): HA 4.887 4.887 5.081 -0.194 RESID 5 (F): H 8.034 8.034 7.501 0.533 RESID 6 (P): HA 4.375 4.375 4.674 -0.299 RESID 7 (E): N 126.390 126.390 120.956 5.434 RESID 7 (E): HA 3.928 3.928 3.981 -0.053 RESID 7 (E): H 8.967 8.967 8.925 0.042 RESID 8 (Q): N 116.282 116.282 117.531 -1.249 RESID 8 (Q): HA 3.995 3.995 4.069 -0.074 RESID 8 (Q): H 9.046 9.046 8.830 0.216 RESID 9 (T): N 116.775 116.775 114.018 2.757 RESID 9 (T): HA 4.126 4.126 4.148 -0.022 RESID 9 (T): H 7.072 7.072 7.719 -0.647 RESID 10 (I): N 120.842 120.842 123.565 -2.723 RESID 10 (I): HA 3.276 3.276 3.619 -0.343 RESID 10 (I): H 7.342 7.342 8.697 -1.355 RESID 11 (K): N 119.216 119.216 118.506 0.710 RESID 11 (K): HA 3.906 3.906 3.983 -0.077 RESID 11 (K): H 8.586 8.586 8.371 0.215 RESID 12 (Q): N 117.046 117.046 119.660 -2.614 RESID 12 (Q): HA 3.973 3.973 4.105 -0.132 RESID 12 (Q): H 7.589 7.589 7.833 -0.244 RESID 13 (L): N 117.234 117.234 119.639 -2.405 RESID 13 (L): HA 4.197 4.197 4.356 -0.159 RESID 13 (L): H 7.219 7.219 8.103 -0.884 RESID 14 (M): N 120.717 120.717 118.429 2.288 RESID 14 (M): HA 4.468 4.468 4.578 -0.110 RESID 14 (M): H 8.777 8.777 8.981 -0.204 RESID 15 (D): N 119.445 119.445 120.374 -0.929 RESID 15 (D): HA 4.398 4.398 4.424 -0.026 RESID 15 (D): H 8.542 8.542 8.161 0.381 RESID 16 (L): N 118.590 118.590 117.762 0.828 RESID 16 (L): HA 4.265 4.265 4.212 0.053 RESID 16 (L): H 7.398 7.398 7.563 -0.165 RESID 17 (G): N 105.555 105.555 104.707 0.848 RESID 17 (G): H 8.261 8.261 7.487 0.774 RESID 18 (F): N 117.881 117.881 119.760 -1.879 RESID 18 (F): HA 4.894 4.894 4.949 -0.055 RESID 18 (F): H 7.298 7.298 7.475 -0.177 RESID 19 (P): HA 4.557 4.557 4.690 -0.133 RESID 20 (R): N 121.656 121.656 121.150 0.506 RESID 20 (R): HA 3.565 3.565 4.018 -0.453 RESID 20 (R): H 8.874 8.874 8.876 -0.002 RESID 21 (D): N 114.415 114.415 118.232 -3.817 RESID 21 (D): HA 4.176 4.176 4.311 -0.135 RESID 21 (D): H 8.723 8.723 8.766 -0.043 RESID 22 (A): N 121.426 121.426 121.189 0.237 RESID 22 (A): HA 3.995 3.995 4.095 -0.100 RESID 22 (A): H 6.960 6.960 7.689 -0.729 RESID 23 (V): N 119.445 119.445 119.870 -0.425 RESID 23 (V): HA 3.277 3.277 3.699 -0.422 RESID 23 (V): H 7.756 7.756 7.433 0.323 RESID 24 (V): N 118.736 118.736 119.599 -0.863 RESID 24 (V): HA 3.300 3.300 2.625 0.675 RESID 24 (V): H 8.520 8.520 7.460 1.060 RESID 25 (K): N 118.632 118.632 119.690 -1.058 RESID 25 (K): HA 3.815 3.815 3.873 -0.058 RESID 25 (K): H 7.488 7.488 8.407 -0.919 RESID 26 (A): N 121.697 121.697 122.035 -0.338 RESID 26 (A): HA 3.928 3.928 4.137 -0.209 RESID 26 (A): H 7.702 7.702 7.879 -0.177 RESID 27 (L): N 117.308 117.308 118.932 -1.624 RESID 27 (L): HA 3.523 3.523 4.500 -0.977 RESID 27 (L): H 8.094 8.094 8.910 -0.816 RESID 28 (K): N 119.362 119.362 120.494 -1.132 RESID 28 (K): HA 4.129 4.129 4.246 -0.117 RESID 28 (K): H 8.206 8.206 8.101 0.105 RESID 29 (Q): N 118.652 118.652 116.238 2.414 RESID 29 (Q): HA 4.018 4.018 4.233 -0.215 RESID 29 (Q): H 7.701 7.701 7.766 -0.065 RESID 30 (T): N 106.842 106.842 108.648 -1.806 RESID 30 (T): HA 4.467 4.467 4.333 0.134 RESID 30 (T): H 7.668 7.668 8.275 -0.607 RESID 31 (N): N 119.987 119.987 118.549 1.438 RESID 31 (N): HA 4.445 4.445 4.359 0.086 RESID 31 (N): H 7.824 7.824 8.105 -0.281 RESID 32 (G): N 103.111 103.111 104.273 -1.162 RESID 32 (G): H 9.195 9.195 8.921 0.274 RESID 33 (N): N 118.444 118.444 117.230 1.214 RESID 33 (N): HA 4.506 4.506 4.806 -0.300 RESID 33 (N): H 7.217 7.217 7.374 -0.157 RESID 34 (A): N 131.993 131.993 126.137 5.856 RESID 34 (A): HA 3.680 3.680 4.185 -0.505 RESID 34 (A): H 8.945 8.945 8.865 0.080 RESID 35 (E): N 120.237 120.237 119.273 0.964 RESID 35 (E): HA 3.928 3.928 4.184 -0.256 RESID 35 (E): H 8.083 8.083 8.696 -0.613 RESID 36 (F): N 118.840 118.840 118.449 0.391 RESID 36 (F): HA 4.538 4.538 4.295 0.243 RESID 36 (F): H 8.091 8.091 8.079 0.012 RESID 37 (A): N 123.283 123.283 122.571 0.712 RESID 37 (A): HA 3.659 3.659 4.075 -0.416 RESID 37 (A): H 8.317 8.317 7.817 0.500 RESID 38 (A): N 118.986 118.986 121.392 -2.406 RESID 38 (A): HA 3.568 3.568 4.128 -0.560 RESID 38 (A): H 7.925 7.925 8.624 -0.699 RESID 39 (S): N 110.058 110.058 113.409 -3.351 RESID 39 (S): HA 4.188 4.188 4.120 0.068 RESID 39 (S): H 7.174 7.174 7.731 -0.557 RESID 40 (L): N 120.821 120.821 120.171 0.650 RESID 40 (L): HA 3.928 3.928 4.346 -0.418 RESID 40 (L): H 7.489 7.489 7.498 -0.009 RESID 41 (L): N 121.218 121.218 121.006 0.212 RESID 41 (L): HA 3.389 3.389 4.045 -0.656 RESID 41 (L): H 7.836 7.836 8.777 -0.941 RESID 42 (F): N 115.079 115.079 117.644 -2.565 RESID 42 (F): HA 4.506 4.506 4.077 0.429 RESID 42 (F): H 7.690 7.690 8.343 -0.653 RESID 43 (Q): N 118.402 118.402 117.810 0.592 RESID 43 (Q): HA 4.308 4.308 4.115 0.193 RESID 43 (Q): H 7.544 7.544 7.617 -0.073 N HA C CA CB H RESID 5 (F): 3.321 -0.194 ----- ----- ----- 0.533 RESID 6 (P): ----- -0.299 ----- ----- ----- ----- RESID 7 (E): 5.434 -0.053 ----- ----- ----- 0.042 RESID 8 (Q): -1.249 -0.074 ----- ----- ----- 0.216 RESID 9 (T): 2.757 -0.022 ----- ----- ----- -0.647 RESID 10 (I): -2.723 -0.343 ----- ----- ----- -1.355 RESID 11 (K): 0.710 -0.077 ----- ----- ----- 0.215 RESID 12 (Q): -2.614 -0.132 ----- ----- ----- -0.244 RESID 13 (L): -2.405 -0.159 ----- ----- ----- -0.884 RESID 14 (M): 2.288 -0.110 ----- ----- ----- -0.204 RESID 15 (D): -0.929 -0.026 ----- ----- ----- 0.381 RESID 16 (L): 0.828 0.053 ----- ----- ----- -0.165 RESID 17 (G): 0.848 ----- ----- ----- ----- 0.774 RESID 18 (F): -1.879 -0.055 ----- ----- ----- -0.177 RESID 19 (P): ----- -0.133 ----- ----- ----- ----- RESID 20 (R): 0.506 -0.453 ----- ----- ----- -0.002 RESID 21 (D): -3.817 -0.135 ----- ----- ----- -0.043 RESID 22 (A): 0.237 -0.100 ----- ----- ----- -0.729 RESID 23 (V): -0.425 -0.422 ----- ----- ----- 0.323 RESID 24 (V): -0.863 0.675 ----- ----- ----- 1.060 RESID 25 (K): -1.058 -0.058 ----- ----- ----- -0.919 RESID 26 (A): -0.338 -0.209 ----- ----- ----- -0.177 RESID 27 (L): -1.624 -0.977 ----- ----- ----- -0.816 RESID 28 (K): -1.132 -0.117 ----- ----- ----- 0.105 RESID 29 (Q): 2.414 -0.215 ----- ----- ----- -0.065 RESID 30 (T): -1.806 0.134 ----- ----- ----- -0.607 RESID 31 (N): 1.438 0.086 ----- ----- ----- -0.281 RESID 32 (G): -1.162 ----- ----- ----- ----- 0.274 RESID 33 (N): 1.214 -0.300 ----- ----- ----- -0.157 RESID 34 (A): 5.856 -0.505 ----- ----- ----- 0.080 RESID 35 (E): 0.964 -0.256 ----- ----- ----- -0.613 RESID 36 (F): 0.391 0.243 ----- ----- ----- 0.012 RESID 37 (A): 0.712 -0.416 ----- ----- ----- 0.500 RESID 38 (A): -2.406 -0.560 ----- ----- ----- -0.699 RESID 39 (S): -3.351 0.068 ----- ----- ----- -0.557 RESID 40 (L): 0.650 -0.418 ----- ----- ----- -0.009 RESID 41 (L): 0.212 -0.656 ----- ----- ----- -0.941 RESID 42 (F): -2.565 0.429 ----- ----- ----- -0.653 RESID 43 (Q): 0.592 0.193 ----- ----- ----- -0.073 DATA CS_STAT_INFO N RMS: 2.155 ppm Count: 38 Average Difference: 0.023 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 38 Average Difference: 0.146 +/- 0.298 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: 0.539 ppm Count: 38 Average Difference: 0.162 +/- 0.521 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 113.550 -0.069 RESID 4 (T): HA 3.996 3.996 4.008 -0.012 RESID 4 (T): H 7.699 7.699 7.418 0.281 RESID 5 (F): N 121.531 121.531 118.132 3.399 RESID 5 (F): HA 4.887 4.887 5.117 -0.230 RESID 5 (F): H 8.034 8.034 7.730 0.304 RESID 6 (P): HA 4.375 4.375 4.697 -0.322 RESID 7 (E): N 126.390 126.390 120.551 5.839 RESID 7 (E): HA 3.928 3.928 3.976 -0.048 RESID 7 (E): H 8.967 8.967 8.917 0.050 RESID 8 (Q): N 116.282 116.282 117.691 -1.409 RESID 8 (Q): HA 3.995 3.995 4.057 -0.062 RESID 8 (Q): H 9.046 9.046 8.837 0.209 RESID 9 (T): N 116.775 116.775 112.844 3.931 RESID 9 (T): HA 4.126 4.126 4.155 -0.029 RESID 9 (T): H 7.072 7.072 7.688 -0.616 RESID 10 (I): N 120.842 120.842 123.847 -3.005 RESID 10 (I): HA 3.276 3.276 3.702 -0.426 RESID 10 (I): H 7.342 7.342 8.537 -1.195 RESID 11 (K): N 119.216 119.216 118.418 0.798 RESID 11 (K): HA 3.906 3.906 3.954 -0.048 RESID 11 (K): H 8.586 8.586 8.380 0.206 RESID 12 (Q): N 117.046 117.046 119.304 -2.258 RESID 12 (Q): HA 3.973 3.973 4.131 -0.158 RESID 12 (Q): H 7.589 7.589 7.639 -0.050 RESID 13 (L): N 117.234 117.234 119.700 -2.466 RESID 13 (L): HA 4.197 4.197 4.292 -0.095 RESID 13 (L): H 7.219 7.219 8.164 -0.945 RESID 14 (M): N 120.717 120.717 117.560 3.157 RESID 14 (M): HA 4.468 4.468 4.453 0.015 RESID 14 (M): H 8.777 8.777 8.915 -0.138 RESID 15 (D): N 119.445 119.445 119.101 0.344 RESID 15 (D): HA 4.398 4.398 4.415 -0.017 RESID 15 (D): H 8.542 8.542 7.824 0.718 RESID 16 (L): N 118.590 118.590 118.423 0.167 RESID 16 (L): HA 4.265 4.265 4.126 0.139 RESID 16 (L): H 7.398 7.398 7.662 -0.264 RESID 17 (G): N 105.555 105.555 103.539 2.016 RESID 17 (G): H 8.261 8.261 7.522 0.739 RESID 18 (F): N 117.881 117.881 121.195 -3.314 RESID 18 (F): HA 4.894 4.894 4.883 0.011 RESID 18 (F): H 7.298 7.298 7.471 -0.173 RESID 19 (P): HA 4.557 4.557 4.675 -0.118 RESID 20 (R): N 121.656 121.656 121.265 0.391 RESID 20 (R): HA 3.565 3.565 3.974 -0.409 RESID 20 (R): H 8.874 8.874 8.796 0.078 RESID 21 (D): N 114.415 114.415 117.677 -3.262 RESID 21 (D): HA 4.176 4.176 4.308 -0.132 RESID 21 (D): H 8.723 8.723 8.767 -0.044 RESID 22 (A): N 121.426 121.426 122.074 -0.648 RESID 22 (A): HA 3.995 3.995 4.013 -0.018 RESID 22 (A): H 6.960 6.960 7.818 -0.858 RESID 23 (V): N 119.445 119.445 119.795 -0.350 RESID 23 (V): HA 3.277 3.277 3.636 -0.359 RESID 23 (V): H 7.756 7.756 7.596 0.160 RESID 24 (V): N 118.736 118.736 120.441 -1.705 RESID 24 (V): HA 3.300 3.300 2.919 0.381 RESID 24 (V): H 8.520 8.520 7.520 1.000 RESID 25 (K): N 118.632 118.632 119.094 -0.462 RESID 25 (K): HA 3.815 3.815 3.908 -0.093 RESID 25 (K): H 7.488 7.488 8.386 -0.898 RESID 26 (A): N 121.697 121.697 122.101 -0.404 RESID 26 (A): HA 3.928 3.928 4.168 -0.240 RESID 26 (A): H 7.702 7.702 7.840 -0.138 RESID 27 (L): N 117.308 117.308 119.674 -2.366 RESID 27 (L): HA 3.523 3.523 4.518 -0.995 RESID 27 (L): H 8.094 8.094 8.820 -0.726 RESID 28 (K): N 119.362 119.362 119.902 -0.540 RESID 28 (K): HA 4.129 4.129 4.264 -0.135 RESID 28 (K): H 8.206 8.206 8.733 -0.527 RESID 29 (Q): N 118.652 118.652 117.967 0.685 RESID 29 (Q): HA 4.018 4.018 4.228 -0.210 RESID 29 (Q): H 7.701 7.701 7.964 -0.263 RESID 30 (T): N 106.842 106.842 106.854 -0.012 RESID 30 (T): HA 4.467 4.467 4.547 -0.080 RESID 30 (T): H 7.668 7.668 7.594 0.074 RESID 31 (N): N 119.987 119.987 119.799 0.188 RESID 31 (N): HA 4.445 4.445 4.376 0.069 RESID 31 (N): H 7.824 7.824 8.439 -0.615 RESID 32 (G): N 103.111 103.111 104.657 -1.546 RESID 32 (G): H 9.195 9.195 8.905 0.290 RESID 33 (N): N 118.444 118.444 118.931 -0.487 RESID 33 (N): HA 4.506 4.506 4.683 -0.177 RESID 33 (N): H 7.217 7.217 7.472 -0.255 RESID 34 (A): N 131.993 131.993 127.144 4.849 RESID 34 (A): HA 3.680 3.680 4.159 -0.479 RESID 34 (A): H 8.945 8.945 9.017 -0.072 RESID 35 (E): N 120.237 120.237 119.389 0.848 RESID 35 (E): HA 3.928 3.928 4.275 -0.347 RESID 35 (E): H 8.083 8.083 9.005 -0.922 RESID 36 (F): N 118.840 118.840 118.663 0.177 RESID 36 (F): HA 4.538 4.538 4.271 0.267 RESID 36 (F): H 8.091 8.091 8.570 -0.479 RESID 37 (A): N 123.283 123.283 122.651 0.632 RESID 37 (A): HA 3.659 3.659 4.234 -0.575 RESID 37 (A): H 8.317 8.317 7.832 0.485 RESID 38 (A): N 118.986 118.986 121.158 -2.172 RESID 38 (A): HA 3.568 3.568 4.115 -0.547 RESID 38 (A): H 7.925 7.925 8.726 -0.801 RESID 39 (S): N 110.058 110.058 113.271 -3.213 RESID 39 (S): HA 4.188 4.188 4.048 0.140 RESID 39 (S): H 7.174 7.174 7.776 -0.602 RESID 40 (L): N 120.821 120.821 120.200 0.621 RESID 40 (L): HA 3.928 3.928 4.337 -0.409 RESID 40 (L): H 7.489 7.489 7.186 0.303 RESID 41 (L): N 121.218 121.218 120.071 1.147 RESID 41 (L): HA 3.389 3.389 4.063 -0.674 RESID 41 (L): H 7.836 7.836 8.672 -0.836 RESID 42 (F): N 115.079 115.079 120.182 -5.103 RESID 42 (F): HA 4.506 4.506 4.346 0.160 RESID 42 (F): H 7.690 7.690 8.679 -0.989 RESID 43 (Q): N 118.402 118.402 118.527 -0.125 RESID 43 (Q): HA 4.308 4.308 4.207 0.101 RESID 43 (Q): H 7.544 7.544 8.181 -0.637 N HA C CA CB H RESID 5 (F): 3.399 -0.230 ----- ----- ----- 0.304 RESID 6 (P): ----- -0.322 ----- ----- ----- ----- RESID 7 (E): 5.839 -0.048 ----- ----- ----- 0.050 RESID 8 (Q): -1.409 -0.062 ----- ----- ----- 0.209 RESID 9 (T): 3.931 -0.029 ----- ----- ----- -0.616 RESID 10 (I): -3.005 -0.426 ----- ----- ----- -1.195 RESID 11 (K): 0.798 -0.048 ----- ----- ----- 0.206 RESID 12 (Q): -2.258 -0.158 ----- ----- ----- -0.050 RESID 13 (L): -2.466 -0.095 ----- ----- ----- -0.945 RESID 14 (M): 3.157 0.015 ----- ----- ----- -0.138 RESID 15 (D): 0.344 -0.017 ----- ----- ----- 0.718 RESID 16 (L): 0.167 0.139 ----- ----- ----- -0.264 RESID 17 (G): 2.016 ----- ----- ----- ----- 0.739 RESID 18 (F): -3.314 0.011 ----- ----- ----- -0.173 RESID 19 (P): ----- -0.118 ----- ----- ----- ----- RESID 20 (R): 0.391 -0.409 ----- ----- ----- 0.078 RESID 21 (D): -3.262 -0.132 ----- ----- ----- -0.044 RESID 22 (A): -0.648 -0.018 ----- ----- ----- -0.858 RESID 23 (V): -0.350 -0.359 ----- ----- ----- 0.160 RESID 24 (V): -1.705 0.381 ----- ----- ----- 1.000 RESID 25 (K): -0.462 -0.093 ----- ----- ----- -0.898 RESID 26 (A): -0.404 -0.240 ----- ----- ----- -0.138 RESID 27 (L): -2.366 -0.995 ----- ----- ----- -0.726 RESID 28 (K): -0.540 -0.135 ----- ----- ----- -0.527 RESID 29 (Q): 0.685 -0.210 ----- ----- ----- -0.263 RESID 30 (T): -0.012 -0.080 ----- ----- ----- 0.074 RESID 31 (N): 0.188 0.069 ----- ----- ----- -0.615 RESID 32 (G): -1.546 ----- ----- ----- ----- 0.290 RESID 33 (N): -0.487 -0.177 ----- ----- ----- -0.255 RESID 34 (A): 4.849 -0.479 ----- ----- ----- -0.072 RESID 35 (E): 0.848 -0.347 ----- ----- ----- -0.922 RESID 36 (F): 0.177 0.267 ----- ----- ----- -0.479 RESID 37 (A): 0.632 -0.575 ----- ----- ----- 0.485 RESID 38 (A): -2.172 -0.547 ----- ----- ----- -0.801 RESID 39 (S): -3.213 0.140 ----- ----- ----- -0.602 RESID 40 (L): 0.621 -0.409 ----- ----- ----- 0.303 RESID 41 (L): 1.147 -0.674 ----- ----- ----- -0.836 RESID 42 (F): -5.103 0.160 ----- ----- ----- -0.989 RESID 43 (Q): -0.125 0.101 ----- ----- ----- -0.637 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 38 Average Difference: 0.151 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 38 Average Difference: 0.162 +/- 0.273 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: 0.577 ppm Count: 38 Average Difference: 0.214 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 112.460 1.021 RESID 4 (T): HA 3.996 3.996 4.044 -0.048 RESID 4 (T): H 7.699 7.699 7.740 -0.041 RESID 5 (F): N 121.531 121.531 120.069 1.462 RESID 5 (F): HA 4.887 4.887 4.967 -0.080 RESID 5 (F): H 8.034 8.034 7.431 0.603 RESID 6 (P): HA 4.375 4.375 4.590 -0.215 RESID 7 (E): N 126.390 126.390 122.387 4.003 RESID 7 (E): HA 3.928 3.928 3.863 0.065 RESID 7 (E): H 8.967 8.967 8.978 -0.011 RESID 8 (Q): N 116.282 116.282 117.337 -1.055 RESID 8 (Q): HA 3.995 3.995 4.056 -0.061 RESID 8 (Q): H 9.046 9.046 8.829 0.217 RESID 9 (T): N 116.775 116.775 113.897 2.878 RESID 9 (T): HA 4.126 4.126 4.143 -0.017 RESID 9 (T): H 7.072 7.072 7.699 -0.627 RESID 10 (I): N 120.842 120.842 123.724 -2.882 RESID 10 (I): HA 3.276 3.276 3.681 -0.405 RESID 10 (I): H 7.342 7.342 8.581 -1.239 RESID 11 (K): N 119.216 119.216 118.372 0.844 RESID 11 (K): HA 3.906 3.906 3.979 -0.073 RESID 11 (K): H 8.586 8.586 8.359 0.227 RESID 12 (Q): N 117.046 117.046 119.386 -2.340 RESID 12 (Q): HA 3.973 3.973 4.104 -0.131 RESID 12 (Q): H 7.589 7.589 7.667 -0.078 RESID 13 (L): N 117.234 117.234 119.406 -2.172 RESID 13 (L): HA 4.197 4.197 4.311 -0.114 RESID 13 (L): H 7.219 7.219 8.123 -0.904 RESID 14 (M): N 120.717 120.717 117.732 2.985 RESID 14 (M): HA 4.468 4.468 4.493 -0.025 RESID 14 (M): H 8.777 8.777 9.010 -0.233 RESID 15 (D): N 119.445 119.445 120.715 -1.270 RESID 15 (D): HA 4.398 4.398 4.435 -0.037 RESID 15 (D): H 8.542 8.542 7.960 0.582 RESID 16 (L): N 118.590 118.590 118.889 -0.299 RESID 16 (L): HA 4.265 4.265 4.083 0.182 RESID 16 (L): H 7.398 7.398 7.445 -0.047 RESID 17 (G): N 105.555 105.555 103.237 2.318 RESID 17 (G): H 8.261 8.261 7.610 0.651 RESID 18 (F): N 117.881 117.881 121.882 -4.001 RESID 18 (F): HA 4.894 4.894 4.920 -0.026 RESID 18 (F): H 7.298 7.298 7.176 0.122 RESID 19 (P): HA 4.557 4.557 4.655 -0.098 RESID 20 (R): N 121.656 121.656 121.720 -0.064 RESID 20 (R): HA 3.565 3.565 3.930 -0.365 RESID 20 (R): H 8.874 8.874 8.745 0.129 RESID 21 (D): N 114.415 114.415 117.384 -2.969 RESID 21 (D): HA 4.176 4.176 4.331 -0.155 RESID 21 (D): H 8.723 8.723 8.666 0.057 RESID 22 (A): N 121.426 121.426 120.462 0.964 RESID 22 (A): HA 3.995 3.995 4.028 -0.033 RESID 22 (A): H 6.960 6.960 7.915 -0.955 RESID 23 (V): N 119.445 119.445 119.871 -0.426 RESID 23 (V): HA 3.277 3.277 3.743 -0.466 RESID 23 (V): H 7.756 7.756 7.550 0.206 RESID 24 (V): N 118.736 118.736 119.736 -1.000 RESID 24 (V): HA 3.300 3.300 2.872 0.428 RESID 24 (V): H 8.520 8.520 7.567 0.953 RESID 25 (K): N 118.632 118.632 119.512 -0.880 RESID 25 (K): HA 3.815 3.815 3.847 -0.032 RESID 25 (K): H 7.488 7.488 8.233 -0.745 RESID 26 (A): N 121.697 121.697 121.706 -0.009 RESID 26 (A): HA 3.928 3.928 4.173 -0.245 RESID 26 (A): H 7.702 7.702 7.803 -0.101 RESID 27 (L): N 117.308 117.308 119.659 -2.351 RESID 27 (L): HA 3.523 3.523 4.452 -0.929 RESID 27 (L): H 8.094 8.094 8.895 -0.801 RESID 28 (K): N 119.362 119.362 120.693 -1.331 RESID 28 (K): HA 4.129 4.129 4.271 -0.142 RESID 28 (K): H 8.206 8.206 8.397 -0.191 RESID 29 (Q): N 118.652 118.652 116.161 2.491 RESID 29 (Q): HA 4.018 4.018 4.258 -0.240 RESID 29 (Q): H 7.701 7.701 7.674 0.027 RESID 30 (T): N 106.842 106.842 110.638 -3.796 RESID 30 (T): HA 4.467 4.467 4.328 0.139 RESID 30 (T): H 7.668 7.668 8.202 -0.534 RESID 31 (N): N 119.987 119.987 118.580 1.407 RESID 31 (N): HA 4.445 4.445 4.382 0.063 RESID 31 (N): H 7.824 7.824 8.061 -0.237 RESID 32 (G): N 103.111 103.111 103.131 -0.020 RESID 32 (G): H 9.195 9.195 8.799 0.396 RESID 33 (N): N 118.444 118.444 118.347 0.097 RESID 33 (N): HA 4.506 4.506 4.650 -0.144 RESID 33 (N): H 7.217 7.217 7.436 -0.219 RESID 34 (A): N 131.993 131.993 128.369 3.624 RESID 34 (A): HA 3.680 3.680 3.983 -0.303 RESID 34 (A): H 8.945 8.945 8.933 0.012 RESID 35 (E): N 120.237 120.237 118.785 1.452 RESID 35 (E): HA 3.928 3.928 4.132 -0.204 RESID 35 (E): H 8.083 8.083 8.969 -0.886 RESID 36 (F): N 118.840 118.840 118.414 0.426 RESID 36 (F): HA 4.538 4.538 4.242 0.296 RESID 36 (F): H 8.091 8.091 8.433 -0.342 RESID 37 (A): N 123.283 123.283 122.281 1.002 RESID 37 (A): HA 3.659 3.659 4.099 -0.440 RESID 37 (A): H 8.317 8.317 8.527 -0.210 RESID 38 (A): N 118.986 118.986 121.052 -2.066 RESID 38 (A): HA 3.568 3.568 4.091 -0.523 RESID 38 (A): H 7.925 7.925 8.770 -0.845 RESID 39 (S): N 110.058 110.058 112.979 -2.921 RESID 39 (S): HA 4.188 4.188 4.000 0.188 RESID 39 (S): H 7.174 7.174 7.640 -0.466 RESID 40 (L): N 120.821 120.821 120.313 0.508 RESID 40 (L): HA 3.928 3.928 4.359 -0.431 RESID 40 (L): H 7.489 7.489 7.503 -0.014 RESID 41 (L): N 121.218 121.218 120.592 0.626 RESID 41 (L): HA 3.389 3.389 4.073 -0.684 RESID 41 (L): H 7.836 7.836 8.411 -0.575 RESID 42 (F): N 115.079 115.079 119.674 -4.595 RESID 42 (F): HA 4.506 4.506 4.179 0.327 RESID 42 (F): H 7.690 7.690 8.498 -0.808 RESID 43 (Q): N 118.402 118.402 119.435 -1.033 RESID 43 (Q): HA 4.308 4.308 4.161 0.147 RESID 43 (Q): H 7.544 7.544 8.124 -0.580 N HA C CA CB H RESID 5 (F): 1.462 -0.080 ----- ----- ----- 0.603 RESID 6 (P): ----- -0.215 ----- ----- ----- ----- RESID 7 (E): 4.003 0.065 ----- ----- ----- -0.011 RESID 8 (Q): -1.055 -0.061 ----- ----- ----- 0.217 RESID 9 (T): 2.878 -0.017 ----- ----- ----- -0.627 RESID 10 (I): -2.882 -0.405 ----- ----- ----- -1.239 RESID 11 (K): 0.844 -0.073 ----- ----- ----- 0.227 RESID 12 (Q): -2.340 -0.131 ----- ----- ----- -0.078 RESID 13 (L): -2.172 -0.114 ----- ----- ----- -0.904 RESID 14 (M): 2.985 -0.025 ----- ----- ----- -0.233 RESID 15 (D): -1.270 -0.037 ----- ----- ----- 0.582 RESID 16 (L): -0.299 0.182 ----- ----- ----- -0.047 RESID 17 (G): 2.318 ----- ----- ----- ----- 0.651 RESID 18 (F): -4.001 -0.026 ----- ----- ----- 0.122 RESID 19 (P): ----- -0.098 ----- ----- ----- ----- RESID 20 (R): -0.064 -0.365 ----- ----- ----- 0.129 RESID 21 (D): -2.969 -0.155 ----- ----- ----- 0.057 RESID 22 (A): 0.964 -0.033 ----- ----- ----- -0.955 RESID 23 (V): -0.426 -0.466 ----- ----- ----- 0.206 RESID 24 (V): -1.000 0.428 ----- ----- ----- 0.953 RESID 25 (K): -0.880 -0.032 ----- ----- ----- -0.745 RESID 26 (A): -0.009 -0.245 ----- ----- ----- -0.101 RESID 27 (L): -2.351 -0.929 ----- ----- ----- -0.801 RESID 28 (K): -1.331 -0.142 ----- ----- ----- -0.191 RESID 29 (Q): 2.491 -0.240 ----- ----- ----- 0.027 RESID 30 (T): -3.796 0.139 ----- ----- ----- -0.534 RESID 31 (N): 1.407 0.063 ----- ----- ----- -0.237 RESID 32 (G): -0.020 ----- ----- ----- ----- 0.396 RESID 33 (N): 0.097 -0.144 ----- ----- ----- -0.219 RESID 34 (A): 3.624 -0.303 ----- ----- ----- 0.012 RESID 35 (E): 1.452 -0.204 ----- ----- ----- -0.886 RESID 36 (F): 0.426 0.296 ----- ----- ----- -0.342 RESID 37 (A): 1.002 -0.440 ----- ----- ----- -0.210 RESID 38 (A): -2.066 -0.523 ----- ----- ----- -0.845 RESID 39 (S): -2.921 0.188 ----- ----- ----- -0.466 RESID 40 (L): 0.508 -0.431 ----- ----- ----- -0.014 RESID 41 (L): 0.626 -0.684 ----- ----- ----- -0.575 RESID 42 (F): -4.595 0.327 ----- ----- ----- -0.808 RESID 43 (Q): -1.033 0.147 ----- ----- ----- -0.580 DATA CS_STAT_INFO N RMS: 2.137 ppm Count: 38 Average Difference: 0.247 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 38 Average Difference: 0.127 +/- 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: 0.536 ppm Count: 38 Average Difference: 0.198 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 108.364 5.117 RESID 4 (T): HA 3.996 3.996 4.011 -0.015 RESID 4 (T): H 7.699 7.699 7.456 0.243 RESID 5 (F): N 121.531 121.531 119.200 2.331 RESID 5 (F): HA 4.887 4.887 5.002 -0.115 RESID 5 (F): H 8.034 8.034 7.449 0.585 RESID 6 (P): HA 4.375 4.375 4.621 -0.246 RESID 7 (E): N 126.390 126.390 121.292 5.098 RESID 7 (E): HA 3.928 3.928 3.824 0.104 RESID 7 (E): H 8.967 8.967 9.011 -0.044 RESID 8 (Q): N 116.282 116.282 118.559 -2.277 RESID 8 (Q): HA 3.995 3.995 4.099 -0.104 RESID 8 (Q): H 9.046 9.046 8.687 0.359 RESID 9 (T): N 116.775 116.775 113.986 2.789 RESID 9 (T): HA 4.126 4.126 4.162 -0.036 RESID 9 (T): H 7.072 7.072 7.704 -0.632 RESID 10 (I): N 120.842 120.842 123.584 -2.742 RESID 10 (I): HA 3.276 3.276 3.683 -0.407 RESID 10 (I): H 7.342 7.342 8.712 -1.370 RESID 11 (K): N 119.216 119.216 118.332 0.884 RESID 11 (K): HA 3.906 3.906 3.973 -0.067 RESID 11 (K): H 8.586 8.586 8.395 0.191 RESID 12 (Q): N 117.046 117.046 119.417 -2.371 RESID 12 (Q): HA 3.973 3.973 4.117 -0.144 RESID 12 (Q): H 7.589 7.589 7.670 -0.081 RESID 13 (L): N 117.234 117.234 119.310 -2.076 RESID 13 (L): HA 4.197 4.197 4.285 -0.088 RESID 13 (L): H 7.219 7.219 8.167 -0.948 RESID 14 (M): N 120.717 120.717 117.603 3.114 RESID 14 (M): HA 4.468 4.468 4.470 -0.002 RESID 14 (M): H 8.777 8.777 8.977 -0.200 RESID 15 (D): N 119.445 119.445 120.643 -1.198 RESID 15 (D): HA 4.398 4.398 4.423 -0.025 RESID 15 (D): H 8.542 8.542 7.940 0.602 RESID 16 (L): N 118.590 118.590 118.341 0.249 RESID 16 (L): HA 4.265 4.265 4.026 0.239 RESID 16 (L): H 7.398 7.398 7.596 -0.198 RESID 17 (G): N 105.555 105.555 103.483 2.072 RESID 17 (G): H 8.261 8.261 7.547 0.714 RESID 18 (F): N 117.881 117.881 121.829 -3.948 RESID 18 (F): HA 4.894 4.894 4.814 0.080 RESID 18 (F): H 7.298 7.298 7.353 -0.055 RESID 19 (P): HA 4.557 4.557 4.625 -0.068 RESID 20 (R): N 121.656 121.656 120.911 0.745 RESID 20 (R): HA 3.565 3.565 4.011 -0.446 RESID 20 (R): H 8.874 8.874 8.890 -0.017 RESID 21 (D): N 114.415 114.415 118.245 -3.830 RESID 21 (D): HA 4.176 4.176 4.309 -0.133 RESID 21 (D): H 8.723 8.723 8.800 -0.077 RESID 22 (A): N 121.426 121.426 121.336 0.090 RESID 22 (A): HA 3.995 3.995 4.029 -0.034 RESID 22 (A): H 6.960 6.960 7.696 -0.736 RESID 23 (V): N 119.445 119.445 119.923 -0.478 RESID 23 (V): HA 3.277 3.277 3.700 -0.423 RESID 23 (V): H 7.756 7.756 7.439 0.317 RESID 24 (V): N 118.736 118.736 119.551 -0.815 RESID 24 (V): HA 3.300 3.300 2.668 0.632 RESID 24 (V): H 8.520 8.520 7.494 1.026 RESID 25 (K): N 118.632 118.632 119.423 -0.791 RESID 25 (K): HA 3.815 3.815 3.919 -0.104 RESID 25 (K): H 7.488 7.488 8.428 -0.940 RESID 26 (A): N 121.697 121.697 122.109 -0.412 RESID 26 (A): HA 3.928 3.928 4.328 -0.400 RESID 26 (A): H 7.702 7.702 7.685 0.017 RESID 27 (L): N 117.308 117.308 119.580 -2.272 RESID 27 (L): HA 3.523 3.523 4.381 -0.858 RESID 27 (L): H 8.094 8.094 8.934 -0.840 RESID 28 (K): N 119.362 119.362 120.526 -1.164 RESID 28 (K): HA 4.129 4.129 4.270 -0.141 RESID 28 (K): H 8.206 8.206 8.361 -0.155 RESID 29 (Q): N 118.652 118.652 117.408 1.244 RESID 29 (Q): HA 4.018 4.018 4.233 -0.215 RESID 29 (Q): H 7.701 7.701 7.671 0.030 RESID 30 (T): N 106.842 106.842 109.464 -2.622 RESID 30 (T): HA 4.467 4.467 4.339 0.128 RESID 30 (T): H 7.668 7.668 8.075 -0.407 RESID 31 (N): N 119.987 119.987 119.247 0.740 RESID 31 (N): HA 4.445 4.445 4.420 0.025 RESID 31 (N): H 7.824 7.824 8.084 -0.260 RESID 32 (G): N 103.111 103.111 104.731 -1.620 RESID 32 (G): H 9.195 9.195 8.950 0.245 RESID 33 (N): N 118.444 118.444 116.893 1.551 RESID 33 (N): HA 4.506 4.506 4.778 -0.272 RESID 33 (N): H 7.217 7.217 7.415 -0.198 RESID 34 (A): N 131.993 131.993 127.682 4.311 RESID 34 (A): HA 3.680 3.680 4.004 -0.324 RESID 34 (A): H 8.945 8.945 8.888 0.057 RESID 35 (E): N 120.237 120.237 119.134 1.103 RESID 35 (E): HA 3.928 3.928 4.119 -0.191 RESID 35 (E): H 8.083 8.083 8.844 -0.761 RESID 36 (F): N 118.840 118.840 119.173 -0.333 RESID 36 (F): HA 4.538 4.538 4.264 0.274 RESID 36 (F): H 8.091 8.091 8.016 0.075 RESID 37 (A): N 123.283 123.283 122.489 0.794 RESID 37 (A): HA 3.659 3.659 4.437 -0.778 RESID 37 (A): H 8.317 8.317 8.001 0.316 RESID 38 (A): N 118.986 118.986 120.854 -1.868 RESID 38 (A): HA 3.568 3.568 4.091 -0.523 RESID 38 (A): H 7.925 7.925 8.705 -0.780 RESID 39 (S): N 110.058 110.058 113.136 -3.078 RESID 39 (S): HA 4.188 4.188 4.094 0.094 RESID 39 (S): H 7.174 7.174 7.618 -0.444 RESID 40 (L): N 120.821 120.821 119.817 1.004 RESID 40 (L): HA 3.928 3.928 4.345 -0.417 RESID 40 (L): H 7.489 7.489 7.548 -0.059 RESID 41 (L): N 121.218 121.218 120.401 0.817 RESID 41 (L): HA 3.389 3.389 4.085 -0.696 RESID 41 (L): H 7.836 7.836 8.650 -0.814 RESID 42 (F): N 115.079 115.079 119.957 -4.878 RESID 42 (F): HA 4.506 4.506 4.116 0.390 RESID 42 (F): H 7.690 7.690 8.516 -0.826 RESID 43 (Q): N 118.402 118.402 118.210 0.192 RESID 43 (Q): HA 4.308 4.308 4.097 0.211 RESID 43 (Q): H 7.544 7.544 8.324 -0.780 N HA C CA CB H RESID 5 (F): 2.331 -0.115 ----- ----- ----- 0.585 RESID 6 (P): ----- -0.246 ----- ----- ----- ----- RESID 7 (E): 5.098 0.104 ----- ----- ----- -0.044 RESID 8 (Q): -2.277 -0.104 ----- ----- ----- 0.359 RESID 9 (T): 2.789 -0.036 ----- ----- ----- -0.632 RESID 10 (I): -2.742 -0.407 ----- ----- ----- -1.370 RESID 11 (K): 0.884 -0.067 ----- ----- ----- 0.191 RESID 12 (Q): -2.371 -0.144 ----- ----- ----- -0.081 RESID 13 (L): -2.076 -0.088 ----- ----- ----- -0.948 RESID 14 (M): 3.114 -0.002 ----- ----- ----- -0.200 RESID 15 (D): -1.198 -0.025 ----- ----- ----- 0.602 RESID 16 (L): 0.249 0.239 ----- ----- ----- -0.198 RESID 17 (G): 2.072 ----- ----- ----- ----- 0.714 RESID 18 (F): -3.948 0.080 ----- ----- ----- -0.055 RESID 19 (P): ----- -0.068 ----- ----- ----- ----- RESID 20 (R): 0.745 -0.446 ----- ----- ----- -0.017 RESID 21 (D): -3.830 -0.133 ----- ----- ----- -0.077 RESID 22 (A): 0.090 -0.034 ----- ----- ----- -0.736 RESID 23 (V): -0.478 -0.423 ----- ----- ----- 0.317 RESID 24 (V): -0.815 0.632 ----- ----- ----- 1.026 RESID 25 (K): -0.791 -0.104 ----- ----- ----- -0.940 RESID 26 (A): -0.412 -0.400 ----- ----- ----- 0.017 RESID 27 (L): -2.272 -0.858 ----- ----- ----- -0.840 RESID 28 (K): -1.164 -0.141 ----- ----- ----- -0.155 RESID 29 (Q): 1.244 -0.215 ----- ----- ----- 0.030 RESID 30 (T): -2.622 0.128 ----- ----- ----- -0.407 RESID 31 (N): 0.740 0.025 ----- ----- ----- -0.260 RESID 32 (G): -1.620 ----- ----- ----- ----- 0.245 RESID 33 (N): 1.551 -0.272 ----- ----- ----- -0.198 RESID 34 (A): 4.311 -0.324 ----- ----- ----- 0.057 RESID 35 (E): 1.103 -0.191 ----- ----- ----- -0.761 RESID 36 (F): -0.333 0.274 ----- ----- ----- 0.075 RESID 37 (A): 0.794 -0.778 ----- ----- ----- 0.316 RESID 38 (A): -1.868 -0.523 ----- ----- ----- -0.780 RESID 39 (S): -3.078 0.094 ----- ----- ----- -0.444 RESID 40 (L): 1.004 -0.417 ----- ----- ----- -0.059 RESID 41 (L): 0.817 -0.696 ----- ----- ----- -0.814 RESID 42 (F): -4.878 0.390 ----- ----- ----- -0.826 RESID 43 (Q): 0.192 0.211 ----- ----- ----- -0.780 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 38 Average Difference: 0.119 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 38 Average Difference: 0.134 +/- 0.308 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: 38 Average Difference: 0.180 +/- 0.535 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 111.614 1.867 RESID 4 (T): HA 3.996 3.996 3.929 0.067 RESID 4 (T): H 7.699 7.699 7.917 -0.218 RESID 5 (F): N 121.531 121.531 118.207 3.324 RESID 5 (F): HA 4.887 4.887 5.036 -0.149 RESID 5 (F): H 8.034 8.034 7.367 0.667 RESID 6 (P): HA 4.375 4.375 4.595 -0.220 RESID 7 (E): N 126.390 126.390 121.019 5.371 RESID 7 (E): HA 3.928 3.928 3.914 0.014 RESID 7 (E): H 8.967 8.967 8.844 0.123 RESID 8 (Q): N 116.282 116.282 118.501 -2.219 RESID 8 (Q): HA 3.995 3.995 4.025 -0.030 RESID 8 (Q): H 9.046 9.046 8.747 0.299 RESID 9 (T): N 116.775 116.775 112.886 3.889 RESID 9 (T): HA 4.126 4.126 4.128 -0.002 RESID 9 (T): H 7.072 7.072 7.597 -0.525 RESID 10 (I): N 120.842 120.842 123.804 -2.962 RESID 10 (I): HA 3.276 3.276 3.778 -0.502 RESID 10 (I): H 7.342 7.342 8.704 -1.362 RESID 11 (K): N 119.216 119.216 118.443 0.773 RESID 11 (K): HA 3.906 3.906 3.984 -0.078 RESID 11 (K): H 8.586 8.586 8.589 -0.003 RESID 12 (Q): N 117.046 117.046 119.547 -2.501 RESID 12 (Q): HA 3.973 3.973 4.102 -0.129 RESID 12 (Q): H 7.589 7.589 7.727 -0.138 RESID 13 (L): N 117.234 117.234 119.693 -2.459 RESID 13 (L): HA 4.197 4.197 4.359 -0.162 RESID 13 (L): H 7.219 7.219 8.172 -0.953 RESID 14 (M): N 120.717 120.717 118.279 2.438 RESID 14 (M): HA 4.468 4.468 4.615 -0.147 RESID 14 (M): H 8.777 8.777 8.989 -0.212 RESID 15 (D): N 119.445 119.445 120.998 -1.553 RESID 15 (D): HA 4.398 4.398 4.421 -0.023 RESID 15 (D): H 8.542 8.542 8.090 0.452 RESID 16 (L): N 118.590 118.590 117.543 1.047 RESID 16 (L): HA 4.265 4.265 4.109 0.156 RESID 16 (L): H 7.398 7.398 7.551 -0.153 RESID 17 (G): N 105.555 105.555 104.302 1.253 RESID 17 (G): H 8.261 8.261 7.407 0.854 RESID 18 (F): N 117.881 117.881 121.374 -3.493 RESID 18 (F): HA 4.894 4.894 4.974 -0.080 RESID 18 (F): H 7.298 7.298 7.284 0.014 RESID 19 (P): HA 4.557 4.557 4.689 -0.132 RESID 20 (R): N 121.656 121.656 121.554 0.102 RESID 20 (R): HA 3.565 3.565 3.950 -0.385 RESID 20 (R): H 8.874 8.874 8.821 0.053 RESID 21 (D): N 114.415 114.415 117.651 -3.236 RESID 21 (D): HA 4.176 4.176 4.324 -0.148 RESID 21 (D): H 8.723 8.723 8.699 0.024 RESID 22 (A): N 121.426 121.426 122.107 -0.681 RESID 22 (A): HA 3.995 3.995 4.144 -0.149 RESID 22 (A): H 6.960 6.960 8.097 -1.137 RESID 23 (V): N 119.445 119.445 119.844 -0.399 RESID 23 (V): HA 3.277 3.277 3.594 -0.317 RESID 23 (V): H 7.756 7.756 7.579 0.177 RESID 24 (V): N 118.736 118.736 119.390 -0.654 RESID 24 (V): HA 3.300 3.300 2.165 1.135 RESID 24 (V): H 8.520 8.520 7.530 0.990 RESID 25 (K): N 118.632 118.632 119.161 -0.529 RESID 25 (K): HA 3.815 3.815 3.855 -0.040 RESID 25 (K): H 7.488 7.488 8.104 -0.616 RESID 26 (A): N 121.697 121.697 121.103 0.594 RESID 26 (A): HA 3.928 3.928 4.205 -0.277 RESID 26 (A): H 7.702 7.702 7.443 0.259 RESID 27 (L): N 117.308 117.308 119.131 -1.823 RESID 27 (L): HA 3.523 3.523 4.625 -1.102 RESID 27 (L): H 8.094 8.094 8.739 -0.645 RESID 28 (K): N 119.362 119.362 120.321 -0.959 RESID 28 (K): HA 4.129 4.129 4.285 -0.156 RESID 28 (K): H 8.206 8.206 8.523 -0.317 RESID 29 (Q): N 118.652 118.652 118.481 0.171 RESID 29 (Q): HA 4.018 4.018 4.217 -0.199 RESID 29 (Q): H 7.701 7.701 7.783 -0.082 RESID 30 (T): N 106.842 106.842 108.623 -1.781 RESID 30 (T): HA 4.467 4.467 4.406 0.061 RESID 30 (T): H 7.668 7.668 7.765 -0.097 RESID 31 (N): N 119.987 119.987 118.701 1.286 RESID 31 (N): HA 4.445 4.445 4.393 0.052 RESID 31 (N): H 7.824 7.824 8.156 -0.332 RESID 32 (G): N 103.111 103.111 105.122 -2.011 RESID 32 (G): H 9.195 9.195 8.860 0.335 RESID 33 (N): N 118.444 118.444 116.345 2.099 RESID 33 (N): HA 4.506 4.506 4.944 -0.438 RESID 33 (N): H 7.217 7.217 7.561 -0.344 RESID 34 (A): N 131.993 131.993 124.134 7.859 RESID 34 (A): HA 3.680 3.680 4.221 -0.541 RESID 34 (A): H 8.945 8.945 8.840 0.105 RESID 35 (E): N 120.237 120.237 118.560 1.677 RESID 35 (E): HA 3.928 3.928 4.132 -0.204 RESID 35 (E): H 8.083 8.083 8.861 -0.778 RESID 36 (F): N 118.840 118.840 117.593 1.247 RESID 36 (F): HA 4.538 4.538 4.313 0.225 RESID 36 (F): H 8.091 8.091 8.416 -0.325 RESID 37 (A): N 123.283 123.283 122.954 0.329 RESID 37 (A): HA 3.659 3.659 4.059 -0.400 RESID 37 (A): H 8.317 8.317 7.743 0.574 RESID 38 (A): N 118.986 118.986 121.020 -2.034 RESID 38 (A): HA 3.568 3.568 4.102 -0.534 RESID 38 (A): H 7.925 7.925 8.094 -0.169 RESID 39 (S): N 110.058 110.058 113.478 -3.420 RESID 39 (S): HA 4.188 4.188 4.065 0.123 RESID 39 (S): H 7.174 7.174 7.717 -0.543 RESID 40 (L): N 120.821 120.821 119.790 1.031 RESID 40 (L): HA 3.928 3.928 4.361 -0.433 RESID 40 (L): H 7.489 7.489 7.180 0.309 RESID 41 (L): N 121.218 121.218 120.497 0.721 RESID 41 (L): HA 3.389 3.389 4.046 -0.657 RESID 41 (L): H 7.836 7.836 8.556 -0.720 RESID 42 (F): N 115.079 115.079 119.963 -4.884 RESID 42 (F): HA 4.506 4.506 4.077 0.429 RESID 42 (F): H 7.690 7.690 8.570 -0.880 RESID 43 (Q): N 118.402 118.402 118.058 0.344 RESID 43 (Q): HA 4.308 4.308 4.063 0.245 RESID 43 (Q): H 7.544 7.544 8.046 -0.502 N HA C CA CB H RESID 5 (F): 3.324 -0.149 ----- ----- ----- 0.667 RESID 6 (P): ----- -0.220 ----- ----- ----- ----- RESID 7 (E): 5.371 0.014 ----- ----- ----- 0.123 RESID 8 (Q): -2.219 -0.030 ----- ----- ----- 0.299 RESID 9 (T): 3.889 -0.002 ----- ----- ----- -0.525 RESID 10 (I): -2.962 -0.502 ----- ----- ----- -1.362 RESID 11 (K): 0.773 -0.078 ----- ----- ----- -0.003 RESID 12 (Q): -2.501 -0.129 ----- ----- ----- -0.138 RESID 13 (L): -2.459 -0.162 ----- ----- ----- -0.953 RESID 14 (M): 2.438 -0.147 ----- ----- ----- -0.212 RESID 15 (D): -1.553 -0.023 ----- ----- ----- 0.452 RESID 16 (L): 1.047 0.156 ----- ----- ----- -0.153 RESID 17 (G): 1.253 ----- ----- ----- ----- 0.854 RESID 18 (F): -3.493 -0.080 ----- ----- ----- 0.014 RESID 19 (P): ----- -0.132 ----- ----- ----- ----- RESID 20 (R): 0.102 -0.385 ----- ----- ----- 0.053 RESID 21 (D): -3.236 -0.148 ----- ----- ----- 0.024 RESID 22 (A): -0.681 -0.149 ----- ----- ----- -1.137 RESID 23 (V): -0.399 -0.317 ----- ----- ----- 0.177 RESID 24 (V): -0.654 1.135 ----- ----- ----- 0.990 RESID 25 (K): -0.529 -0.040 ----- ----- ----- -0.616 RESID 26 (A): 0.594 -0.277 ----- ----- ----- 0.259 RESID 27 (L): -1.823 -1.102 ----- ----- ----- -0.645 RESID 28 (K): -0.959 -0.156 ----- ----- ----- -0.317 RESID 29 (Q): 0.171 -0.199 ----- ----- ----- -0.082 RESID 30 (T): -1.781 0.061 ----- ----- ----- -0.097 RESID 31 (N): 1.286 0.052 ----- ----- ----- -0.332 RESID 32 (G): -2.011 ----- ----- ----- ----- 0.335 RESID 33 (N): 2.099 -0.438 ----- ----- ----- -0.344 RESID 34 (A): 7.859 -0.541 ----- ----- ----- 0.105 RESID 35 (E): 1.677 -0.204 ----- ----- ----- -0.778 RESID 36 (F): 1.247 0.225 ----- ----- ----- -0.325 RESID 37 (A): 0.329 -0.400 ----- ----- ----- 0.574 RESID 38 (A): -2.034 -0.534 ----- ----- ----- -0.169 RESID 39 (S): -3.420 0.123 ----- ----- ----- -0.543 RESID 40 (L): 1.031 -0.433 ----- ----- ----- 0.309 RESID 41 (L): 0.721 -0.657 ----- ----- ----- -0.720 RESID 42 (F): -4.884 0.429 ----- ----- ----- -0.880 RESID 43 (Q): 0.344 0.245 ----- ----- ----- -0.502 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 38 Average Difference: 0.005 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 38 Average Difference: 0.135 +/- 0.352 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: 0.545 ppm Count: 38 Average Difference: 0.153 +/- 0.530 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 111.921 1.560 RESID 4 (T): HA 3.996 3.996 3.898 0.098 RESID 4 (T): H 7.699 7.699 7.784 -0.085 RESID 5 (F): N 121.531 121.531 117.572 3.959 RESID 5 (F): HA 4.887 4.887 5.073 -0.186 RESID 5 (F): H 8.034 8.034 7.373 0.661 RESID 6 (P): HA 4.375 4.375 4.683 -0.308 RESID 7 (E): N 126.390 126.390 120.883 5.507 RESID 7 (E): HA 3.928 3.928 3.881 0.047 RESID 7 (E): H 8.967 8.967 8.864 0.103 RESID 8 (Q): N 116.282 116.282 118.093 -1.811 RESID 8 (Q): HA 3.995 3.995 4.047 -0.052 RESID 8 (Q): H 9.046 9.046 8.735 0.311 RESID 9 (T): N 116.775 116.775 113.770 3.005 RESID 9 (T): HA 4.126 4.126 4.143 -0.017 RESID 9 (T): H 7.072 7.072 7.755 -0.683 RESID 10 (I): N 120.842 120.842 123.763 -2.921 RESID 10 (I): HA 3.276 3.276 3.728 -0.452 RESID 10 (I): H 7.342 7.342 8.722 -1.380 RESID 11 (K): N 119.216 119.216 118.438 0.778 RESID 11 (K): HA 3.906 3.906 3.976 -0.070 RESID 11 (K): H 8.586 8.586 8.581 0.005 RESID 12 (Q): N 117.046 117.046 119.159 -2.113 RESID 12 (Q): HA 3.973 3.973 4.153 -0.180 RESID 12 (Q): H 7.589 7.589 7.848 -0.259 RESID 13 (L): N 117.234 117.234 119.681 -2.447 RESID 13 (L): HA 4.197 4.197 4.399 -0.202 RESID 13 (L): H 7.219 7.219 8.422 -1.203 RESID 14 (M): N 120.717 120.717 118.619 2.098 RESID 14 (M): HA 4.468 4.468 4.542 -0.074 RESID 14 (M): H 8.777 8.777 8.874 -0.097 RESID 15 (D): N 119.445 119.445 120.000 -0.555 RESID 15 (D): HA 4.398 4.398 4.357 0.041 RESID 15 (D): H 8.542 8.542 7.792 0.750 RESID 16 (L): N 118.590 118.590 118.934 -0.344 RESID 16 (L): HA 4.265 4.265 4.114 0.151 RESID 16 (L): H 7.398 7.398 7.565 -0.167 RESID 17 (G): N 105.555 105.555 102.873 2.682 RESID 17 (G): H 8.261 8.261 7.281 0.980 RESID 18 (F): N 117.881 117.881 121.263 -3.382 RESID 18 (F): HA 4.894 4.894 4.912 -0.018 RESID 18 (F): H 7.298 7.298 7.582 -0.284 RESID 19 (P): HA 4.557 4.557 4.663 -0.106 RESID 20 (R): N 121.656 121.656 121.167 0.489 RESID 20 (R): HA 3.565 3.565 4.007 -0.442 RESID 20 (R): H 8.874 8.874 8.834 0.040 RESID 21 (D): N 114.415 114.415 117.600 -3.185 RESID 21 (D): HA 4.176 4.176 4.335 -0.159 RESID 21 (D): H 8.723 8.723 8.808 -0.085 RESID 22 (A): N 121.426 121.426 122.124 -0.698 RESID 22 (A): HA 3.995 3.995 4.145 -0.150 RESID 22 (A): H 6.960 6.960 7.773 -0.813 RESID 23 (V): N 119.445 119.445 119.768 -0.323 RESID 23 (V): HA 3.277 3.277 3.626 -0.349 RESID 23 (V): H 7.756 7.756 7.495 0.261 RESID 24 (V): N 118.736 118.736 119.650 -0.914 RESID 24 (V): HA 3.300 3.300 2.593 0.707 RESID 24 (V): H 8.520 8.520 7.577 0.943 RESID 25 (K): N 118.632 118.632 119.380 -0.748 RESID 25 (K): HA 3.815 3.815 3.864 -0.049 RESID 25 (K): H 7.488 7.488 8.305 -0.817 RESID 26 (A): N 121.697 121.697 121.630 0.067 RESID 26 (A): HA 3.928 3.928 4.192 -0.264 RESID 26 (A): H 7.702 7.702 7.636 0.066 RESID 27 (L): N 117.308 117.308 119.960 -2.652 RESID 27 (L): HA 3.523 3.523 4.482 -0.960 RESID 27 (L): H 8.094 8.094 8.934 -0.840 RESID 28 (K): N 119.362 119.362 120.545 -1.183 RESID 28 (K): HA 4.129 4.129 4.265 -0.136 RESID 28 (K): H 8.206 8.206 8.430 -0.224 RESID 29 (Q): N 118.652 118.652 116.007 2.645 RESID 29 (Q): HA 4.018 4.018 4.258 -0.240 RESID 29 (Q): H 7.701 7.701 7.676 0.025 RESID 30 (T): N 106.842 106.842 110.442 -3.600 RESID 30 (T): HA 4.467 4.467 4.308 0.159 RESID 30 (T): H 7.668 7.668 8.222 -0.554 RESID 31 (N): N 119.987 119.987 119.062 0.925 RESID 31 (N): HA 4.445 4.445 4.420 0.025 RESID 31 (N): H 7.824 7.824 8.132 -0.308 RESID 32 (G): N 103.111 103.111 105.072 -1.961 RESID 32 (G): H 9.195 9.195 8.935 0.260 RESID 33 (N): N 118.444 118.444 117.782 0.662 RESID 33 (N): HA 4.506 4.506 4.705 -0.199 RESID 33 (N): H 7.217 7.217 7.399 -0.182 RESID 34 (A): N 131.993 131.993 127.921 4.072 RESID 34 (A): HA 3.680 3.680 4.108 -0.428 RESID 34 (A): H 8.945 8.945 9.037 -0.092 RESID 35 (E): N 120.237 120.237 118.672 1.565 RESID 35 (E): HA 3.928 3.928 4.150 -0.222 RESID 35 (E): H 8.083 8.083 8.997 -0.914 RESID 36 (F): N 118.840 118.840 118.223 0.617 RESID 36 (F): HA 4.538 4.538 4.339 0.199 RESID 36 (F): H 8.091 8.091 8.603 -0.512 RESID 37 (A): N 123.283 123.283 122.490 0.793 RESID 37 (A): HA 3.659 3.659 4.131 -0.472 RESID 37 (A): H 8.317 8.317 7.430 0.887 RESID 38 (A): N 118.986 118.986 121.485 -2.499 RESID 38 (A): HA 3.568 3.568 4.076 -0.508 RESID 38 (A): H 7.925 7.925 8.767 -0.842 RESID 39 (S): N 110.058 110.058 113.142 -3.084 RESID 39 (S): HA 4.188 4.188 4.083 0.105 RESID 39 (S): H 7.174 7.174 7.659 -0.485 RESID 40 (L): N 120.821 120.821 120.121 0.700 RESID 40 (L): HA 3.928 3.928 4.333 -0.405 RESID 40 (L): H 7.489 7.489 7.567 -0.078 RESID 41 (L): N 121.218 121.218 119.834 1.384 RESID 41 (L): HA 3.389 3.389 4.089 -0.700 RESID 41 (L): H 7.836 7.836 8.690 -0.854 RESID 42 (F): N 115.079 115.079 120.600 -5.521 RESID 42 (F): HA 4.506 4.506 4.112 0.394 RESID 42 (F): H 7.690 7.690 8.467 -0.777 RESID 43 (Q): N 118.402 118.402 118.097 0.305 RESID 43 (Q): HA 4.308 4.308 4.080 0.228 RESID 43 (Q): H 7.544 7.544 8.167 -0.623 N HA C CA CB H RESID 5 (F): 3.959 -0.186 ----- ----- ----- 0.661 RESID 6 (P): ----- -0.308 ----- ----- ----- ----- RESID 7 (E): 5.507 0.047 ----- ----- ----- 0.103 RESID 8 (Q): -1.811 -0.052 ----- ----- ----- 0.311 RESID 9 (T): 3.005 -0.017 ----- ----- ----- -0.683 RESID 10 (I): -2.921 -0.452 ----- ----- ----- -1.380 RESID 11 (K): 0.778 -0.070 ----- ----- ----- 0.005 RESID 12 (Q): -2.113 -0.180 ----- ----- ----- -0.259 RESID 13 (L): -2.447 -0.202 ----- ----- ----- -1.203 RESID 14 (M): 2.098 -0.074 ----- ----- ----- -0.097 RESID 15 (D): -0.555 0.041 ----- ----- ----- 0.750 RESID 16 (L): -0.344 0.151 ----- ----- ----- -0.167 RESID 17 (G): 2.682 ----- ----- ----- ----- 0.980 RESID 18 (F): -3.382 -0.018 ----- ----- ----- -0.284 RESID 19 (P): ----- -0.106 ----- ----- ----- ----- RESID 20 (R): 0.489 -0.442 ----- ----- ----- 0.040 RESID 21 (D): -3.185 -0.159 ----- ----- ----- -0.085 RESID 22 (A): -0.698 -0.150 ----- ----- ----- -0.813 RESID 23 (V): -0.323 -0.349 ----- ----- ----- 0.261 RESID 24 (V): -0.914 0.707 ----- ----- ----- 0.943 RESID 25 (K): -0.748 -0.049 ----- ----- ----- -0.817 RESID 26 (A): 0.067 -0.264 ----- ----- ----- 0.066 RESID 27 (L): -2.652 -0.960 ----- ----- ----- -0.840 RESID 28 (K): -1.183 -0.136 ----- ----- ----- -0.224 RESID 29 (Q): 2.645 -0.240 ----- ----- ----- 0.025 RESID 30 (T): -3.600 0.159 ----- ----- ----- -0.554 RESID 31 (N): 0.925 0.025 ----- ----- ----- -0.308 RESID 32 (G): -1.961 ----- ----- ----- ----- 0.260 RESID 33 (N): 0.662 -0.199 ----- ----- ----- -0.182 RESID 34 (A): 4.072 -0.428 ----- ----- ----- -0.092 RESID 35 (E): 1.565 -0.222 ----- ----- ----- -0.914 RESID 36 (F): 0.617 0.199 ----- ----- ----- -0.512 RESID 37 (A): 0.793 -0.472 ----- ----- ----- 0.887 RESID 38 (A): -2.499 -0.508 ----- ----- ----- -0.842 RESID 39 (S): -3.084 0.105 ----- ----- ----- -0.485 RESID 40 (L): 0.700 -0.405 ----- ----- ----- -0.078 RESID 41 (L): 1.384 -0.700 ----- ----- ----- -0.854 RESID 42 (F): -5.521 0.394 ----- ----- ----- -0.777 RESID 43 (Q): 0.305 0.228 ----- ----- ----- -0.623 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 38 Average Difference: 0.161 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 38 Average Difference: 0.137 +/- 0.302 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: 0.611 ppm Count: 38 Average Difference: 0.207 +/- 0.583 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (T): N 113.481 113.481 109.950 3.531 RESID 4 (T): HA 3.996 3.996 3.923 0.073 RESID 4 (T): H 7.699 7.699 7.670 0.029 RESID 5 (F): N 121.531 121.531 118.332 3.199 RESID 5 (F): HA 4.887 4.887 5.227 -0.340 RESID 5 (F): H 8.034 8.034 7.412 0.622 RESID 6 (P): HA 4.375 4.375 4.651 -0.276 RESID 7 (E): N 126.390 126.390 120.454 5.936 RESID 7 (E): HA 3.928 3.928 3.978 -0.050 RESID 7 (E): H 8.967 8.967 8.859 0.108 RESID 8 (Q): N 116.282 116.282 119.145 -2.863 RESID 8 (Q): HA 3.995 3.995 4.041 -0.046 RESID 8 (Q): H 9.046 9.046 8.629 0.417 RESID 9 (T): N 116.775 116.775 113.871 2.904 RESID 9 (T): HA 4.126 4.126 4.099 0.027 RESID 9 (T): H 7.072 7.072 7.635 -0.563 RESID 10 (I): N 120.842 120.842 122.798 -1.956 RESID 10 (I): HA 3.276 3.276 3.779 -0.503 RESID 10 (I): H 7.342 7.342 8.827 -1.485 RESID 11 (K): N 119.216 119.216 118.833 0.383 RESID 11 (K): HA 3.906 3.906 4.000 -0.094 RESID 11 (K): H 8.586 8.586 8.377 0.209 RESID 12 (Q): N 117.046 117.046 119.717 -2.671 RESID 12 (Q): HA 3.973 3.973 4.133 -0.160 RESID 12 (Q): H 7.589 7.589 8.183 -0.594 RESID 13 (L): N 117.234 117.234 119.506 -2.272 RESID 13 (L): HA 4.197 4.197 4.374 -0.177 RESID 13 (L): H 7.219 7.219 8.035 -0.816 RESID 14 (M): N 120.717 120.717 118.579 2.138 RESID 14 (M): HA 4.468 4.468 4.527 -0.059 RESID 14 (M): H 8.777 8.777 8.945 -0.168 RESID 15 (D): N 119.445 119.445 119.923 -0.478 RESID 15 (D): HA 4.398 4.398 4.408 -0.010 RESID 15 (D): H 8.542 8.542 7.882 0.660 RESID 16 (L): N 118.590 118.590 118.123 0.467 RESID 16 (L): HA 4.265 4.265 4.349 -0.084 RESID 16 (L): H 7.398 7.398 7.555 -0.157 RESID 17 (G): N 105.555 105.555 104.651 0.904 RESID 17 (G): H 8.261 8.261 7.479 0.782 RESID 18 (F): N 117.881 117.881 120.326 -2.445 RESID 18 (F): HA 4.894 4.894 4.941 -0.047 RESID 18 (F): H 7.298 7.298 7.528 -0.230 RESID 19 (P): HA 4.557 4.557 4.681 -0.124 RESID 20 (R): N 121.656 121.656 121.336 0.320 RESID 20 (R): HA 3.565 3.565 4.009 -0.444 RESID 20 (R): H 8.874 8.874 8.867 0.007 RESID 21 (D): N 114.415 114.415 118.113 -3.698 RESID 21 (D): HA 4.176 4.176 4.306 -0.130 RESID 21 (D): H 8.723 8.723 8.788 -0.065 RESID 22 (A): N 121.426 121.426 121.097 0.329 RESID 22 (A): HA 3.995 3.995 4.131 -0.136 RESID 22 (A): H 6.960 6.960 7.699 -0.739 RESID 23 (V): N 119.445 119.445 119.752 -0.307 RESID 23 (V): HA 3.277 3.277 3.617 -0.340 RESID 23 (V): H 7.756 7.756 7.511 0.245 RESID 24 (V): N 118.736 118.736 120.117 -1.381 RESID 24 (V): HA 3.300 3.300 2.799 0.501 RESID 24 (V): H 8.520 8.520 7.594 0.926 RESID 25 (K): N 118.632 118.632 118.807 -0.175 RESID 25 (K): HA 3.815 3.815 3.925 -0.110 RESID 25 (K): H 7.488 7.488 8.259 -0.771 RESID 26 (A): N 121.697 121.697 121.579 0.118 RESID 26 (A): HA 3.928 3.928 4.209 -0.281 RESID 26 (A): H 7.702 7.702 7.626 0.076 RESID 27 (L): N 117.308 117.308 119.577 -2.269 RESID 27 (L): HA 3.523 3.523 4.555 -1.032 RESID 27 (L): H 8.094 8.094 8.976 -0.882 RESID 28 (K): N 119.362 119.362 120.622 -1.260 RESID 28 (K): HA 4.129 4.129 4.324 -0.195 RESID 28 (K): H 8.206 8.206 8.747 -0.541 RESID 29 (Q): N 118.652 118.652 115.949 2.703 RESID 29 (Q): HA 4.018 4.018 4.319 -0.301 RESID 29 (Q): H 7.701 7.701 7.641 0.061 RESID 30 (T): N 106.842 106.842 110.672 -3.830 RESID 30 (T): HA 4.467 4.467 4.304 0.163 RESID 30 (T): H 7.668 7.668 8.335 -0.667 RESID 31 (N): N 119.987 119.987 120.335 -0.348 RESID 31 (N): HA 4.445 4.445 4.351 0.094 RESID 31 (N): H 7.824 7.824 7.760 0.064 RESID 32 (G): N 103.111 103.111 105.467 -2.356 RESID 32 (G): H 9.195 9.195 8.845 0.350 RESID 33 (N): N 118.444 118.444 117.727 0.717 RESID 33 (N): HA 4.506 4.506 4.675 -0.169 RESID 33 (N): H 7.217 7.217 7.361 -0.144 RESID 34 (A): N 131.993 131.993 127.310 4.683 RESID 34 (A): HA 3.680 3.680 4.092 -0.412 RESID 34 (A): H 8.945 8.945 9.020 -0.075 RESID 35 (E): N 120.237 120.237 118.807 1.430 RESID 35 (E): HA 3.928 3.928 4.277 -0.349 RESID 35 (E): H 8.083 8.083 8.974 -0.891 RESID 36 (F): N 118.840 118.840 118.637 0.203 RESID 36 (F): HA 4.538 4.538 4.297 0.241 RESID 36 (F): H 8.091 8.091 8.480 -0.389 RESID 37 (A): N 123.283 123.283 122.839 0.444 RESID 37 (A): HA 3.659 3.659 4.061 -0.402 RESID 37 (A): H 8.317 8.317 7.937 0.380 RESID 38 (A): N 118.986 118.986 121.220 -2.234 RESID 38 (A): HA 3.568 3.568 4.125 -0.557 RESID 38 (A): H 7.925 7.925 8.348 -0.423 RESID 39 (S): N 110.058 110.058 113.239 -3.181 RESID 39 (S): HA 4.188 4.188 4.099 0.089 RESID 39 (S): H 7.174 7.174 7.730 -0.556 RESID 40 (L): N 120.821 120.821 119.395 1.426 RESID 40 (L): HA 3.928 3.928 4.388 -0.460 RESID 40 (L): H 7.489 7.489 7.523 -0.034 RESID 41 (L): N 121.218 121.218 120.627 0.591 RESID 41 (L): HA 3.389 3.389 4.091 -0.702 RESID 41 (L): H 7.836 7.836 8.563 -0.727 RESID 42 (F): N 115.079 115.079 120.144 -5.065 RESID 42 (F): HA 4.506 4.506 4.009 0.497 RESID 42 (F): H 7.690 7.690 8.653 -0.963 RESID 43 (Q): N 118.402 118.402 118.495 -0.093 RESID 43 (Q): HA 4.308 4.308 4.042 0.266 RESID 43 (Q): H 7.544 7.544 7.655 -0.111 N HA C CA CB H RESID 5 (F): 3.199 -0.340 ----- ----- ----- 0.622 RESID 6 (P): ----- -0.276 ----- ----- ----- ----- RESID 7 (E): 5.936 -0.050 ----- ----- ----- 0.108 RESID 8 (Q): -2.863 -0.046 ----- ----- ----- 0.417 RESID 9 (T): 2.904 0.027 ----- ----- ----- -0.563 RESID 10 (I): -1.956 -0.503 ----- ----- ----- -1.485 RESID 11 (K): 0.383 -0.094 ----- ----- ----- 0.209 RESID 12 (Q): -2.671 -0.160 ----- ----- ----- -0.594 RESID 13 (L): -2.272 -0.177 ----- ----- ----- -0.816 RESID 14 (M): 2.138 -0.059 ----- ----- ----- -0.168 RESID 15 (D): -0.478 -0.010 ----- ----- ----- 0.660 RESID 16 (L): 0.467 -0.084 ----- ----- ----- -0.157 RESID 17 (G): 0.904 ----- ----- ----- ----- 0.782 RESID 18 (F): -2.445 -0.047 ----- ----- ----- -0.230 RESID 19 (P): ----- -0.124 ----- ----- ----- ----- RESID 20 (R): 0.320 -0.444 ----- ----- ----- 0.007 RESID 21 (D): -3.698 -0.130 ----- ----- ----- -0.065 RESID 22 (A): 0.329 -0.136 ----- ----- ----- -0.739 RESID 23 (V): -0.307 -0.340 ----- ----- ----- 0.245 RESID 24 (V): -1.381 0.501 ----- ----- ----- 0.926 RESID 25 (K): -0.175 -0.110 ----- ----- ----- -0.771 RESID 26 (A): 0.118 -0.281 ----- ----- ----- 0.076 RESID 27 (L): -2.269 -1.032 ----- ----- ----- -0.882 RESID 28 (K): -1.260 -0.195 ----- ----- ----- -0.541 RESID 29 (Q): 2.703 -0.301 ----- ----- ----- 0.061 RESID 30 (T): -3.830 0.163 ----- ----- ----- -0.667 RESID 31 (N): -0.348 0.094 ----- ----- ----- 0.064 RESID 32 (G): -2.356 ----- ----- ----- ----- 0.350 RESID 33 (N): 0.717 -0.169 ----- ----- ----- -0.144 RESID 34 (A): 4.683 -0.412 ----- ----- ----- -0.075 RESID 35 (E): 1.430 -0.349 ----- ----- ----- -0.891 RESID 36 (F): 0.203 0.241 ----- ----- ----- -0.389 RESID 37 (A): 0.444 -0.402 ----- ----- ----- 0.380 RESID 38 (A): -2.234 -0.557 ----- ----- ----- -0.423 RESID 39 (S): -3.181 0.089 ----- ----- ----- -0.556 RESID 40 (L): 1.426 -0.460 ----- ----- ----- -0.034 RESID 41 (L): 0.591 -0.702 ----- ----- ----- -0.727 RESID 42 (F): -5.065 0.497 ----- ----- ----- -0.963 RESID 43 (Q): -0.093 0.266 ----- ----- ----- -0.111 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 38 Average Difference: 0.170 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 38 Average Difference: 0.159 +/- 0.303 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: 0.564 ppm Count: 38 Average Difference: 0.186 +/- 0.540 ppm