For BMRB entry 25477: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.074 6.293 RESID 2 (D): HA 7.247 7.247 4.343 2.904 RESID 2 (D): H 10.343 10.343 8.676 1.667 RESID 3 (D): N 120.501 120.501 120.908 -0.407 RESID 3 (D): HA 7.279 7.279 5.118 2.161 RESID 3 (D): H 9.546 9.546 7.827 1.719 RESID 4 (I): N 123.994 123.994 125.619 -1.625 RESID 4 (I): HA 5.099 5.099 4.310 0.789 RESID 4 (I): H 10.258 10.258 9.210 1.048 RESID 5 (V): N 129.474 129.474 128.506 0.968 RESID 5 (V): HA 4.932 4.932 4.515 0.417 RESID 5 (V): H 9.384 9.384 8.743 0.641 RESID 6 (L): N 132.431 132.431 130.654 1.777 RESID 6 (L): HA 4.542 4.542 4.608 -0.066 RESID 6 (L): H 9.655 9.655 8.101 1.554 RESID 7 (K): N 124.598 124.598 123.412 1.186 RESID 7 (K): HA 4.947 4.947 4.080 0.867 RESID 7 (K): H 8.556 8.556 7.661 0.895 RESID 8 (A): N 124.683 124.683 126.493 -1.810 RESID 8 (A): HA 4.782 4.782 4.658 0.124 RESID 8 (A): H 10.136 10.136 8.033 2.103 RESID 9 (K): N 125.212 125.212 121.321 3.891 RESID 9 (K): HA 4.337 4.337 4.235 0.102 RESID 9 (K): H 10.009 10.009 8.634 1.375 RESID 10 (N): N 114.864 114.864 116.942 -2.078 RESID 10 (N): HA 5.107 5.107 4.878 0.229 RESID 10 (N): H 9.692 9.692 7.830 1.862 RESID 11 (G): N 113.592 113.592 110.452 3.140 RESID 11 (G): H 9.484 9.484 8.008 1.476 RESID 12 (D): N 133.500 133.500 121.008 12.492 RESID 12 (D): HA 6.986 6.986 4.688 2.298 RESID 12 (D): H 10.354 10.354 8.311 2.043 RESID 13 (V): N 122.888 122.888 117.522 5.366 RESID 13 (V): HA 6.764 6.764 4.712 2.052 RESID 13 (V): H 10.729 10.729 8.244 2.485 RESID 14 (K): N 130.045 130.045 128.137 1.908 RESID 14 (K): HA 5.074 5.074 4.512 0.562 RESID 14 (K): H 9.987 9.987 8.524 1.463 RESID 15 (F): N 126.228 126.228 128.168 -1.940 RESID 15 (F): HA 5.815 5.815 4.887 0.928 RESID 15 (F): H 9.869 9.869 8.128 1.741 RESID 16 (P): HA 7.385 7.385 4.912 2.473 RESID 17 (H): N 138.291 138.291 127.463 10.828 RESID 17 (H): HA 8.377 8.377 4.040 4.337 RESID 17 (H): H 11.607 11.607 8.649 2.958 RESID 18 (K): N 126.220 126.220 120.035 6.185 RESID 18 (K): HA 7.447 7.447 4.076 3.371 RESID 18 (K): H 12.968 12.968 8.108 4.860 RESID 19 (A): N 124.418 124.418 120.651 3.767 RESID 19 (A): HA 5.578 5.578 4.168 1.410 RESID 19 (A): H 10.987 10.987 8.078 2.909 RESID 20 (H): N 118.446 118.446 116.125 2.321 RESID 20 (H): HA 7.924 7.924 4.368 3.556 RESID 20 (H): H 12.109 12.109 7.306 4.803 RESID 21 (Q): N 121.637 121.637 116.479 5.158 RESID 21 (Q): HA 3.756 3.756 4.056 -0.300 RESID 21 (Q): H 9.883 9.883 8.022 1.861 RESID 22 (K): N 117.108 117.108 117.764 -0.656 RESID 22 (K): HA 4.448 4.448 4.425 0.023 RESID 22 (K): H 8.086 8.086 7.303 0.783 RESID 23 (A): N 119.728 119.728 119.880 -0.152 RESID 23 (A): HA 4.376 4.376 4.137 0.239 RESID 23 (A): H 8.047 8.047 8.287 -0.240 RESID 24 (V): N 118.949 118.949 114.926 4.023 RESID 24 (V): HA 3.824 3.824 4.356 -0.532 RESID 24 (V): H 8.394 8.394 7.620 0.774 RESID 25 (P): HA 4.223 4.223 4.170 0.053 RESID 26 (D): N 118.341 118.341 115.951 2.390 RESID 26 (D): HA 4.399 4.399 4.633 -0.234 RESID 26 (D): H 7.169 7.169 8.354 -1.185 RESID 27 (C): N 124.578 124.578 118.089 6.489 RESID 27 (C): HA 2.046 2.046 4.148 -2.102 RESID 27 (C): H 7.468 7.468 8.186 -0.718 RESID 28 (K): N 115.097 115.097 117.680 -2.583 RESID 28 (K): HA 5.514 5.514 3.815 1.699 RESID 28 (K): H 8.329 8.329 8.707 -0.378 RESID 29 (K): N 118.552 118.552 119.207 -0.655 RESID 29 (K): HA 3.787 3.787 4.346 -0.559 RESID 29 (K): H 7.449 7.449 8.354 -0.905 RESID 30 (C): N 111.091 111.091 115.631 -4.540 RESID 30 (C): HA 4.399 4.399 4.517 -0.118 RESID 30 (C): H 6.636 6.636 8.433 -1.797 RESID 31 (H): N 122.497 122.497 118.967 3.530 RESID 31 (H): HA 10.231 10.231 4.443 5.788 RESID 31 (H): H 11.948 11.948 8.367 3.581 RESID 32 (E): N 128.508 128.508 117.638 10.870 RESID 32 (E): HA 5.147 5.147 4.295 0.852 RESID 32 (E): H 10.401 10.401 8.040 2.361 RESID 33 (K): N 117.199 117.199 118.805 -1.606 RESID 33 (K): HA 5.304 5.304 4.178 1.127 RESID 33 (K): H 10.277 10.277 8.318 1.959 RESID 34 (G): N 109.000 109.000 110.274 -1.274 RESID 34 (G): H 8.997 8.997 8.036 0.961 RESID 35 (P): HA 6.237 6.237 3.948 2.289 RESID 37 (K): N 118.406 118.406 120.761 -2.355 RESID 37 (K): HA 2.806 2.806 4.246 -1.440 RESID 37 (K): H 7.501 7.501 8.244 -0.743 RESID 38 (I): N 128.016 128.016 126.679 1.337 RESID 38 (I): HA 5.325 5.325 4.028 1.297 RESID 38 (I): H 9.561 9.561 8.517 1.044 RESID 39 (E): N 131.257 131.257 126.784 4.473 RESID 39 (E): HA 4.048 4.048 3.953 0.095 RESID 39 (E): H 9.317 9.317 7.994 1.323 RESID 40 (G): N 112.897 112.897 109.014 3.883 RESID 40 (G): H 8.977 8.977 8.427 0.550 RESID 41 (F): N 121.371 121.371 124.091 -2.720 RESID 41 (F): HA 3.541 3.541 4.102 -0.561 RESID 41 (F): H 7.595 7.595 7.801 -0.206 RESID 42 (G): H 4.698 4.698 7.638 -2.940 RESID 43 (K): N 121.161 121.161 120.614 0.547 RESID 43 (K): HA -0.118 -0.118 3.865 -3.983 RESID 43 (K): H 7.221 7.221 8.514 -1.293 RESID 44 (E): N 117.347 117.347 118.649 -1.302 RESID 44 (E): HA 6.128 6.128 4.024 2.104 RESID 44 (E): H 8.811 8.811 8.427 0.384 RESID 45 (M): N 119.032 119.032 119.324 -0.292 RESID 45 (M): HA 4.195 4.195 4.038 0.157 RESID 45 (M): H 8.202 8.202 7.362 0.840 RESID 46 (A): N 120.454 120.454 120.601 -0.147 RESID 46 (A): HA 1.728 1.728 3.805 -2.078 RESID 46 (A): H 7.585 7.585 6.940 0.645 RESID 47 (H): N 118.598 118.598 116.141 2.457 RESID 47 (H): HA 8.274 8.274 4.254 4.020 RESID 47 (H): H 11.691 11.691 7.447 4.244 RESID 48 (G): N 112.155 112.155 107.357 4.798 RESID 48 (G): H 8.572 8.572 7.635 0.937 RESID 49 (K): N 126.044 126.044 120.830 5.214 RESID 49 (K): HA 3.317 3.317 4.353 -1.036 RESID 49 (K): H 9.177 9.177 8.385 0.792 RESID 50 (G): N 104.401 104.401 105.051 -0.650 RESID 50 (G): H 7.684 7.684 7.760 -0.076 RESID 51 (C): HA -1.919 -1.919 4.264 -6.183 RESID 51 (C): H 4.993 4.993 8.185 -3.192 RESID 52 (K): N 121.643 121.643 122.567 -0.924 RESID 52 (K): HA 5.545 5.545 4.739 0.806 RESID 52 (K): H 7.729 7.729 7.871 -0.142 RESID 53 (G): N 104.830 104.830 108.681 -3.851 RESID 53 (G): H 9.306 9.306 8.655 0.651 RESID 54 (C): N 118.874 118.874 121.152 -2.278 RESID 54 (C): HA 4.415 4.415 3.994 0.421 RESID 54 (C): H 6.172 6.172 8.086 -1.914 RESID 55 (H): N 119.047 119.047 119.411 -0.364 RESID 55 (H): HA 8.557 8.557 4.296 4.261 RESID 55 (H): H 10.083 10.083 7.795 2.288 RESID 56 (E): N 119.125 119.125 118.682 0.443 RESID 56 (E): HA 4.780 4.780 3.983 0.797 RESID 56 (E): H 9.871 9.871 8.473 1.398 RESID 57 (E): N 120.962 120.962 117.925 3.037 RESID 57 (E): HA 4.301 4.301 4.300 0.001 RESID 57 (E): H 8.337 8.337 8.297 0.040 RESID 58 (M): N 114.871 114.871 118.507 -3.636 RESID 58 (M): HA 4.270 4.270 4.233 0.037 RESID 58 (M): H 9.289 9.289 8.369 0.920 RESID 59 (K): N 115.252 115.252 113.473 1.779 RESID 59 (K): HA 4.191 4.191 3.932 0.259 RESID 59 (K): H 8.157 8.157 8.254 -0.097 RESID 60 (K): N 118.225 118.225 117.552 0.673 RESID 60 (K): HA 3.865 3.865 4.564 -0.699 RESID 60 (K): H 8.245 8.245 7.520 0.725 RESID 61 (G): N 102.395 102.395 109.237 -6.842 RESID 61 (G): H 6.115 6.115 8.308 -2.193 RESID 62 (P): HA 4.514 4.514 4.729 -0.215 RESID 63 (T): N 111.336 111.336 110.087 1.249 RESID 63 (T): HA 4.951 4.951 4.461 0.490 RESID 63 (T): H 8.757 8.757 8.100 0.657 RESID 64 (K): N 123.633 123.633 122.059 1.574 RESID 64 (K): HA 4.001 4.001 4.289 -0.288 RESID 64 (K): H 8.034 8.034 7.913 0.121 RESID 65 (C): N 116.426 116.426 119.687 -3.261 RESID 65 (C): HA -1.385 -1.385 4.437 -5.822 RESID 65 (C): H 6.648 6.648 8.682 -2.034 RESID 66 (G): N 102.751 102.751 109.334 -6.583 RESID 66 (G): H 8.344 8.344 8.643 -0.299 RESID 67 (E): N 115.893 115.893 118.905 -3.012 RESID 67 (E): HA 4.141 4.141 4.415 -0.274 RESID 67 (E): H 6.998 6.998 8.347 -1.349 RESID 68 (C): N 113.306 113.306 116.818 -3.512 RESID 68 (C): HA 5.542 5.542 4.447 1.095 RESID 68 (C): H 6.644 6.644 8.202 -1.558 RESID 69 (H): N 121.421 121.421 119.149 2.272 RESID 69 (H): HA 10.514 10.514 5.538 4.976 RESID 69 (H): H 11.614 11.614 8.712 2.902 RESID 70 (K): N 127.268 127.268 122.664 4.604 RESID 70 (K): HA 5.834 5.834 4.669 1.165 RESID 70 (K): H 10.287 10.287 8.446 1.841 N HA C CA CB H RESID 3 (D): -0.407 2.161 ----- ----- ----- 1.719 RESID 4 (I): -1.625 0.789 ----- ----- ----- 1.048 RESID 5 (V): 0.968 0.417 ----- ----- ----- 0.641 RESID 6 (L): 1.777 -0.066 ----- ----- ----- 1.554 RESID 7 (K): 1.186 0.867 ----- ----- ----- 0.895 RESID 8 (A): -1.810 0.124 ----- ----- ----- 2.103 RESID 9 (K): 3.891 0.102 ----- ----- ----- 1.375 RESID 10 (N): -2.078 0.229 ----- ----- ----- 1.862 RESID 11 (G): 3.140 ----- ----- ----- ----- 1.476 RESID 12 (D): 12.492 2.298 ----- ----- ----- 2.043 RESID 13 (V): 5.366 2.052 ----- ----- ----- 2.485 RESID 14 (K): 1.908 0.562 ----- ----- ----- 1.463 RESID 15 (F): -1.940 0.928 ----- ----- ----- 1.741 RESID 16 (P): ----- 2.473 ----- ----- ----- ----- RESID 17 (H): 10.828 4.337 ----- ----- ----- 2.958 RESID 18 (K): 6.185 3.371 ----- ----- ----- 4.860 RESID 19 (A): 3.767 1.410 ----- ----- ----- 2.909 RESID 20 (H): 2.321 3.556 ----- ----- ----- 4.803 RESID 21 (Q): 5.158 -0.300 ----- ----- ----- 1.861 RESID 22 (K): -0.656 0.023 ----- ----- ----- 0.783 RESID 23 (A): -0.152 0.239 ----- ----- ----- -0.240 RESID 24 (V): 4.023 -0.532 ----- ----- ----- 0.774 RESID 25 (P): ----- 0.053 ----- ----- ----- ----- RESID 26 (D): 2.390 -0.234 ----- ----- ----- -1.185 RESID 27 (C): 6.489 -2.102 ----- ----- ----- -0.718 RESID 28 (K): -2.583 1.699 ----- ----- ----- -0.378 RESID 29 (K): -0.655 -0.559 ----- ----- ----- -0.905 RESID 30 (C): -4.540 -0.118 ----- ----- ----- -1.797 RESID 31 (H): 3.530 5.788 ----- ----- ----- 3.581 RESID 32 (E): 10.870 0.852 ----- ----- ----- 2.361 RESID 33 (K): -1.606 1.127 ----- ----- ----- 1.959 RESID 34 (G): -1.274 ----- ----- ----- ----- 0.961 RESID 35 (P): ----- 2.289 ----- ----- ----- ----- RESID 37 (K): -2.355 -1.440 ----- ----- ----- -0.743 RESID 38 (I): 1.337 1.297 ----- ----- ----- 1.044 RESID 39 (E): 4.473 0.095 ----- ----- ----- 1.323 RESID 40 (G): 3.883 ----- ----- ----- ----- 0.550 RESID 41 (F): -2.720 -0.561 ----- ----- ----- -0.206 RESID 42 (G): ----- ----- ----- ----- ----- -2.940 RESID 43 (K): 0.547 -3.983 ----- ----- ----- -1.293 RESID 44 (E): -1.302 2.104 ----- ----- ----- 0.384 RESID 45 (M): -0.292 0.157 ----- ----- ----- 0.840 RESID 46 (A): -0.147 -2.078 ----- ----- ----- 0.645 RESID 47 (H): 2.457 4.020 ----- ----- ----- 4.244 RESID 48 (G): 4.798 ----- ----- ----- ----- 0.937 RESID 49 (K): 5.214 -1.036 ----- ----- ----- 0.792 RESID 50 (G): -0.650 ----- ----- ----- ----- -0.076 RESID 51 (C): ----- -6.183 ----- ----- ----- -3.192 RESID 52 (K): -0.924 0.806 ----- ----- ----- -0.142 RESID 53 (G): -3.851 ----- ----- ----- ----- 0.651 RESID 54 (C): -2.278 0.421 ----- ----- ----- -1.914 RESID 55 (H): -0.364 4.261 ----- ----- ----- 2.288 RESID 56 (E): 0.443 0.797 ----- ----- ----- 1.398 RESID 57 (E): 3.037 0.001 ----- ----- ----- 0.040 RESID 58 (M): -3.636 0.037 ----- ----- ----- 0.920 RESID 59 (K): 1.779 0.259 ----- ----- ----- -0.097 RESID 60 (K): 0.673 -0.699 ----- ----- ----- 0.725 RESID 61 (G): -6.842 ----- ----- ----- ----- -2.193 RESID 62 (P): ----- -0.215 ----- ----- ----- ----- RESID 63 (T): 1.249 0.490 ----- ----- ----- 0.657 RESID 64 (K): 1.574 -0.288 ----- ----- ----- 0.121 RESID 65 (C): -3.261 -5.822 ----- ----- ----- -2.034 RESID 66 (G): -6.583 ----- ----- ----- ----- -0.299 RESID 67 (E): -3.012 -0.274 ----- ----- ----- -1.349 RESID 68 (C): -3.512 1.095 ----- ----- ----- -1.558 RESID 69 (H): 2.272 4.976 ----- ----- ----- 2.902 RESID 70 (K): 4.604 1.165 ----- ----- ----- 1.841 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 62 Average Difference: -1.127 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 2.193 ppm Count: 78 Average Difference: -0.398 +/- 2.171 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: 1.850 ppm Count: 64 Average Difference: -0.764 +/- 1.698 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 119.962 4.405 RESID 2 (D): HA 7.247 7.247 4.276 2.971 RESID 2 (D): H 10.343 10.343 8.684 1.659 RESID 3 (D): N 120.501 120.501 121.286 -0.785 RESID 3 (D): HA 7.279 7.279 5.055 2.224 RESID 3 (D): H 9.546 9.546 8.440 1.106 RESID 4 (I): N 123.994 123.994 126.815 -2.821 RESID 4 (I): HA 5.099 5.099 4.318 0.781 RESID 4 (I): H 10.258 10.258 9.095 1.163 RESID 5 (V): N 129.474 129.474 128.288 1.186 RESID 5 (V): HA 4.932 4.932 4.413 0.519 RESID 5 (V): H 9.384 9.384 8.780 0.604 RESID 6 (L): N 132.431 132.431 129.650 2.781 RESID 6 (L): HA 4.542 4.542 4.450 0.092 RESID 6 (L): H 9.655 9.655 8.033 1.622 RESID 7 (K): N 124.598 124.598 123.760 0.838 RESID 7 (K): HA 4.947 4.947 3.947 1.000 RESID 7 (K): H 8.556 8.556 8.010 0.546 RESID 8 (A): N 124.683 124.683 126.645 -1.962 RESID 8 (A): HA 4.782 4.782 4.734 0.048 RESID 8 (A): H 10.136 10.136 8.423 1.713 RESID 9 (K): N 125.212 125.212 120.196 5.016 RESID 9 (K): HA 4.337 4.337 4.263 0.074 RESID 9 (K): H 10.009 10.009 8.568 1.441 RESID 10 (N): N 114.864 114.864 117.268 -2.404 RESID 10 (N): HA 5.107 5.107 4.787 0.320 RESID 10 (N): H 9.692 9.692 7.872 1.820 RESID 11 (G): N 113.592 113.592 110.151 3.441 RESID 11 (G): H 9.484 9.484 7.958 1.526 RESID 12 (D): N 133.500 133.500 122.741 10.759 RESID 12 (D): HA 6.986 6.986 4.770 2.216 RESID 12 (D): H 10.354 10.354 8.356 1.998 RESID 13 (V): N 122.888 122.888 117.818 5.070 RESID 13 (V): HA 6.764 6.764 4.684 2.080 RESID 13 (V): H 10.729 10.729 8.323 2.406 RESID 14 (K): N 130.045 130.045 128.892 1.153 RESID 14 (K): HA 5.074 5.074 4.306 0.768 RESID 14 (K): H 9.987 9.987 8.532 1.455 RESID 15 (F): N 126.228 126.228 126.076 0.152 RESID 15 (F): HA 5.815 5.815 4.894 0.921 RESID 15 (F): H 9.869 9.869 8.039 1.830 RESID 16 (P): HA 7.385 7.385 4.686 2.699 RESID 17 (H): N 138.291 138.291 126.498 11.793 RESID 17 (H): HA 8.377 8.377 3.863 4.514 RESID 17 (H): H 11.607 11.607 8.758 2.849 RESID 18 (K): N 126.220 126.220 119.591 6.629 RESID 18 (K): HA 7.447 7.447 3.998 3.449 RESID 18 (K): H 12.968 12.968 7.871 5.097 RESID 19 (A): N 124.418 124.418 120.754 3.664 RESID 19 (A): HA 5.578 5.578 4.195 1.383 RESID 19 (A): H 10.987 10.987 8.244 2.743 RESID 20 (H): N 118.446 118.446 115.205 3.241 RESID 20 (H): HA 7.924 7.924 4.577 3.347 RESID 20 (H): H 12.109 12.109 7.548 4.561 RESID 21 (Q): N 121.637 121.637 118.304 3.333 RESID 21 (Q): HA 3.756 3.756 4.387 -0.631 RESID 21 (Q): H 9.883 9.883 7.490 2.393 RESID 22 (K): N 117.108 117.108 118.757 -1.649 RESID 22 (K): HA 4.448 4.448 4.439 0.009 RESID 22 (K): H 8.086 8.086 7.672 0.414 RESID 23 (A): N 119.728 119.728 121.755 -2.027 RESID 23 (A): HA 4.376 4.376 4.414 -0.038 RESID 23 (A): H 8.047 8.047 8.030 0.017 RESID 24 (V): N 118.949 118.949 119.506 -0.557 RESID 24 (V): HA 3.824 3.824 4.458 -0.634 RESID 24 (V): H 8.394 8.394 7.483 0.911 RESID 25 (P): HA 4.223 4.223 4.544 -0.321 RESID 26 (D): N 118.341 118.341 118.667 -0.326 RESID 26 (D): HA 4.399 4.399 4.596 -0.197 RESID 26 (D): H 7.169 7.169 7.966 -0.797 RESID 27 (C): N 124.578 124.578 124.539 0.039 RESID 27 (C): HA 2.046 2.046 4.157 -2.111 RESID 27 (C): H 7.468 7.468 8.978 -1.510 RESID 28 (K): N 115.097 115.097 119.511 -4.414 RESID 28 (K): HA 5.514 5.514 4.274 1.240 RESID 28 (K): H 8.329 8.329 8.319 0.011 RESID 29 (K): N 118.552 118.552 120.682 -2.130 RESID 29 (K): HA 3.787 3.787 3.999 -0.212 RESID 29 (K): H 7.449 7.449 8.549 -1.100 RESID 30 (C): N 111.091 111.091 114.599 -3.508 RESID 30 (C): HA 4.399 4.399 4.375 0.024 RESID 30 (C): H 6.636 6.636 7.725 -1.089 RESID 31 (H): N 122.497 122.497 119.367 3.130 RESID 31 (H): HA 10.231 10.231 4.823 5.408 RESID 31 (H): H 11.948 11.948 7.907 4.041 RESID 32 (E): N 128.508 128.508 121.277 7.231 RESID 32 (E): HA 5.147 5.147 4.304 0.843 RESID 32 (E): H 10.401 10.401 7.928 2.473 RESID 33 (K): N 117.199 117.199 117.835 -0.636 RESID 33 (K): HA 5.304 5.304 4.511 0.793 RESID 33 (K): H 10.277 10.277 8.109 2.168 RESID 34 (G): N 109.000 109.000 108.757 0.243 RESID 34 (G): H 8.997 8.997 7.595 1.402 RESID 35 (P): HA 6.237 6.237 3.647 2.590 RESID 37 (K): N 118.406 118.406 120.009 -1.603 RESID 37 (K): HA 2.806 2.806 4.272 -1.466 RESID 37 (K): H 7.501 7.501 8.195 -0.694 RESID 38 (I): N 128.016 128.016 124.113 3.903 RESID 38 (I): HA 5.325 5.325 4.184 1.141 RESID 38 (I): H 9.561 9.561 8.303 1.258 RESID 39 (E): N 131.257 131.257 127.639 3.618 RESID 39 (E): HA 4.048 4.048 4.051 -0.003 RESID 39 (E): H 9.317 9.317 8.761 0.556 RESID 40 (G): N 112.897 112.897 112.725 0.172 RESID 40 (G): H 8.977 8.977 8.643 0.334 RESID 41 (F): N 121.371 121.371 123.905 -2.534 RESID 41 (F): HA 3.541 3.541 4.373 -0.832 RESID 41 (F): H 7.595 7.595 7.933 -0.338 RESID 42 (G): H 4.698 4.698 7.661 -2.963 RESID 43 (K): N 121.161 121.161 120.157 1.004 RESID 43 (K): HA -0.118 -0.118 4.120 -4.238 RESID 43 (K): H 7.221 7.221 8.544 -1.323 RESID 44 (E): N 117.347 117.347 120.353 -3.006 RESID 44 (E): HA 6.128 6.128 4.122 2.006 RESID 44 (E): H 8.811 8.811 8.593 0.218 RESID 45 (M): N 119.032 119.032 116.647 2.385 RESID 45 (M): HA 4.195 4.195 3.949 0.246 RESID 45 (M): H 8.202 8.202 8.009 0.193 RESID 46 (A): N 120.454 120.454 120.612 -0.158 RESID 46 (A): HA 1.728 1.728 3.799 -2.071 RESID 46 (A): H 7.585 7.585 7.207 0.378 RESID 47 (H): N 118.598 118.598 116.596 2.002 RESID 47 (H): HA 8.274 8.274 4.219 4.055 RESID 47 (H): H 11.691 11.691 7.488 4.203 RESID 48 (G): N 112.155 112.155 107.120 5.035 RESID 48 (G): H 8.572 8.572 7.881 0.691 RESID 49 (K): N 126.044 126.044 121.541 4.503 RESID 49 (K): HA 3.317 3.317 4.354 -1.037 RESID 49 (K): H 9.177 9.177 8.318 0.859 RESID 50 (G): N 104.401 104.401 106.330 -1.929 RESID 50 (G): H 7.684 7.684 7.726 -0.042 RESID 51 (C): HA -1.919 -1.919 4.223 -6.142 RESID 51 (C): H 4.993 4.993 8.134 -3.141 RESID 52 (K): N 121.643 121.643 122.226 -0.583 RESID 52 (K): HA 5.545 5.545 4.772 0.773 RESID 52 (K): H 7.729 7.729 7.906 -0.177 RESID 53 (G): N 104.830 104.830 108.843 -4.013 RESID 53 (G): H 9.306 9.306 8.358 0.948 RESID 54 (C): N 118.874 118.874 121.229 -2.355 RESID 54 (C): HA 4.415 4.415 3.990 0.425 RESID 54 (C): H 6.172 6.172 7.970 -1.798 RESID 55 (H): N 119.047 119.047 119.203 -0.156 RESID 55 (H): HA 8.557 8.557 4.260 4.297 RESID 55 (H): H 10.083 10.083 7.845 2.238 RESID 56 (E): N 119.125 119.125 118.866 0.259 RESID 56 (E): HA 4.780 4.780 4.023 0.757 RESID 56 (E): H 9.871 9.871 8.385 1.486 RESID 57 (E): N 120.962 120.962 117.626 3.336 RESID 57 (E): HA 4.301 4.301 4.264 0.037 RESID 57 (E): H 8.337 8.337 8.266 0.071 RESID 58 (M): N 114.871 114.871 118.704 -3.833 RESID 58 (M): HA 4.270 4.270 4.204 0.066 RESID 58 (M): H 9.289 9.289 8.358 0.931 RESID 59 (K): N 115.252 115.252 116.908 -1.656 RESID 59 (K): HA 4.191 4.191 4.011 0.180 RESID 59 (K): H 8.157 8.157 8.107 0.050 RESID 60 (K): N 118.225 118.225 116.940 1.285 RESID 60 (K): HA 3.865 3.865 4.477 -0.612 RESID 60 (K): H 8.245 8.245 7.749 0.496 RESID 61 (G): N 102.395 102.395 109.992 -7.597 RESID 61 (G): H 6.115 6.115 8.248 -2.133 RESID 62 (P): HA 4.514 4.514 4.792 -0.278 RESID 63 (T): N 111.336 111.336 111.131 0.205 RESID 63 (T): HA 4.951 4.951 4.383 0.568 RESID 63 (T): H 8.757 8.757 8.086 0.671 RESID 64 (K): N 123.633 123.633 122.042 1.591 RESID 64 (K): HA 4.001 4.001 4.245 -0.244 RESID 64 (K): H 8.034 8.034 8.037 -0.003 RESID 65 (C): N 116.426 116.426 119.744 -3.318 RESID 65 (C): HA -1.385 -1.385 4.433 -5.818 RESID 65 (C): H 6.648 6.648 8.685 -2.037 RESID 66 (G): N 102.751 102.751 108.766 -6.015 RESID 66 (G): H 8.344 8.344 8.761 -0.417 RESID 67 (E): N 115.893 115.893 119.214 -3.321 RESID 67 (E): HA 4.141 4.141 4.353 -0.212 RESID 67 (E): H 6.998 6.998 8.324 -1.326 RESID 68 (C): N 113.306 113.306 116.877 -3.571 RESID 68 (C): HA 5.542 5.542 4.376 1.166 RESID 68 (C): H 6.644 6.644 8.096 -1.452 RESID 69 (H): N 121.421 121.421 118.551 2.870 RESID 69 (H): HA 10.514 10.514 5.431 5.083 RESID 69 (H): H 11.614 11.614 8.627 2.987 RESID 70 (K): N 127.268 127.268 123.888 3.380 RESID 70 (K): HA 5.834 5.834 4.799 1.035 RESID 70 (K): H 10.287 10.287 8.138 2.149 N HA C CA CB H RESID 3 (D): -0.785 2.224 ----- ----- ----- 1.106 RESID 4 (I): -2.821 0.781 ----- ----- ----- 1.163 RESID 5 (V): 1.186 0.519 ----- ----- ----- 0.604 RESID 6 (L): 2.781 0.092 ----- ----- ----- 1.622 RESID 7 (K): 0.838 1.000 ----- ----- ----- 0.546 RESID 8 (A): -1.962 0.048 ----- ----- ----- 1.713 RESID 9 (K): 5.016 0.074 ----- ----- ----- 1.441 RESID 10 (N): -2.404 0.320 ----- ----- ----- 1.820 RESID 11 (G): 3.441 ----- ----- ----- ----- 1.526 RESID 12 (D): 10.759 2.216 ----- ----- ----- 1.998 RESID 13 (V): 5.070 2.080 ----- ----- ----- 2.406 RESID 14 (K): 1.153 0.768 ----- ----- ----- 1.455 RESID 15 (F): 0.152 0.921 ----- ----- ----- 1.830 RESID 16 (P): ----- 2.699 ----- ----- ----- ----- RESID 17 (H): 11.793 4.514 ----- ----- ----- 2.849 RESID 18 (K): 6.629 3.449 ----- ----- ----- 5.097 RESID 19 (A): 3.664 1.383 ----- ----- ----- 2.743 RESID 20 (H): 3.241 3.347 ----- ----- ----- 4.561 RESID 21 (Q): 3.333 -0.631 ----- ----- ----- 2.393 RESID 22 (K): -1.649 0.009 ----- ----- ----- 0.414 RESID 23 (A): -2.027 -0.038 ----- ----- ----- 0.017 RESID 24 (V): -0.557 -0.634 ----- ----- ----- 0.911 RESID 25 (P): ----- -0.321 ----- ----- ----- ----- RESID 26 (D): -0.326 -0.197 ----- ----- ----- -0.797 RESID 27 (C): 0.039 -2.111 ----- ----- ----- -1.510 RESID 28 (K): -4.414 1.240 ----- ----- ----- 0.011 RESID 29 (K): -2.130 -0.212 ----- ----- ----- -1.100 RESID 30 (C): -3.508 0.024 ----- ----- ----- -1.089 RESID 31 (H): 3.130 5.408 ----- ----- ----- 4.041 RESID 32 (E): 7.231 0.843 ----- ----- ----- 2.473 RESID 33 (K): -0.636 0.793 ----- ----- ----- 2.168 RESID 34 (G): 0.243 ----- ----- ----- ----- 1.402 RESID 35 (P): ----- 2.590 ----- ----- ----- ----- RESID 37 (K): -1.603 -1.466 ----- ----- ----- -0.694 RESID 38 (I): 3.903 1.141 ----- ----- ----- 1.258 RESID 39 (E): 3.618 -0.003 ----- ----- ----- 0.556 RESID 40 (G): 0.172 ----- ----- ----- ----- 0.334 RESID 41 (F): -2.534 -0.832 ----- ----- ----- -0.338 RESID 42 (G): ----- ----- ----- ----- ----- -2.963 RESID 43 (K): 1.004 -4.238 ----- ----- ----- -1.323 RESID 44 (E): -3.006 2.006 ----- ----- ----- 0.218 RESID 45 (M): 2.385 0.246 ----- ----- ----- 0.193 RESID 46 (A): -0.158 -2.071 ----- ----- ----- 0.378 RESID 47 (H): 2.002 4.055 ----- ----- ----- 4.203 RESID 48 (G): 5.035 ----- ----- ----- ----- 0.691 RESID 49 (K): 4.503 -1.037 ----- ----- ----- 0.859 RESID 50 (G): -1.929 ----- ----- ----- ----- -0.042 RESID 51 (C): ----- -6.142 ----- ----- ----- -3.141 RESID 52 (K): -0.583 0.773 ----- ----- ----- -0.177 RESID 53 (G): -4.013 ----- ----- ----- ----- 0.948 RESID 54 (C): -2.355 0.425 ----- ----- ----- -1.798 RESID 55 (H): -0.156 4.297 ----- ----- ----- 2.238 RESID 56 (E): 0.259 0.757 ----- ----- ----- 1.486 RESID 57 (E): 3.336 0.037 ----- ----- ----- 0.071 RESID 58 (M): -3.833 0.066 ----- ----- ----- 0.931 RESID 59 (K): -1.656 0.180 ----- ----- ----- 0.050 RESID 60 (K): 1.285 -0.612 ----- ----- ----- 0.496 RESID 61 (G): -7.597 ----- ----- ----- ----- -2.133 RESID 62 (P): ----- -0.278 ----- ----- ----- ----- RESID 63 (T): 0.205 0.568 ----- ----- ----- 0.671 RESID 64 (K): 1.591 -0.244 ----- ----- ----- -0.003 RESID 65 (C): -3.318 -5.818 ----- ----- ----- -2.037 RESID 66 (G): -6.015 ----- ----- ----- ----- -0.417 RESID 67 (E): -3.321 -0.212 ----- ----- ----- -1.326 RESID 68 (C): -3.571 1.166 ----- ----- ----- -1.452 RESID 69 (H): 2.870 5.083 ----- ----- ----- 2.987 RESID 70 (K): 3.380 1.035 ----- ----- ----- 2.149 DATA CS_STAT_INFO N RMS: 3.727 ppm Count: 62 Average Difference: -0.658 +/- 3.698 ppm DATA CS_STAT_INFO HA RMS: 2.192 ppm Count: 78 Average Difference: -0.406 +/- 2.168 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: 1.852 ppm Count: 64 Average Difference: -0.755 +/- 1.704 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 120.772 3.595 RESID 2 (D): HA 7.247 7.247 4.228 3.019 RESID 2 (D): H 10.343 10.343 8.577 1.766 RESID 3 (D): N 120.501 120.501 120.966 -0.465 RESID 3 (D): HA 7.279 7.279 4.919 2.360 RESID 3 (D): H 9.546 9.546 8.318 1.228 RESID 4 (I): N 123.994 123.994 127.402 -3.408 RESID 4 (I): HA 5.099 5.099 4.350 0.749 RESID 4 (I): H 10.258 10.258 8.990 1.268 RESID 5 (V): N 129.474 129.474 127.538 1.936 RESID 5 (V): HA 4.932 4.932 4.815 0.117 RESID 5 (V): H 9.384 9.384 8.726 0.658 RESID 6 (L): N 132.431 132.431 129.756 2.675 RESID 6 (L): HA 4.542 4.542 4.557 -0.015 RESID 6 (L): H 9.655 9.655 8.501 1.154 RESID 7 (K): N 124.598 124.598 123.520 1.078 RESID 7 (K): HA 4.947 4.947 4.282 0.665 RESID 7 (K): H 8.556 8.556 7.980 0.576 RESID 8 (A): N 124.683 124.683 126.615 -1.932 RESID 8 (A): HA 4.782 4.782 4.789 -0.007 RESID 8 (A): H 10.136 10.136 8.102 2.034 RESID 9 (K): N 125.212 125.212 120.232 4.980 RESID 9 (K): HA 4.337 4.337 4.261 0.076 RESID 9 (K): H 10.009 10.009 8.494 1.515 RESID 10 (N): N 114.864 114.864 118.148 -3.284 RESID 10 (N): HA 5.107 5.107 4.798 0.309 RESID 10 (N): H 9.692 9.692 7.906 1.786 RESID 11 (G): N 113.592 113.592 109.863 3.729 RESID 11 (G): H 9.484 9.484 8.159 1.325 RESID 12 (D): N 133.500 133.500 123.498 10.002 RESID 12 (D): HA 6.986 6.986 4.780 2.206 RESID 12 (D): H 10.354 10.354 8.460 1.894 RESID 13 (V): N 122.888 122.888 119.134 3.754 RESID 13 (V): HA 6.764 6.764 4.765 1.999 RESID 13 (V): H 10.729 10.729 8.044 2.685 RESID 14 (K): N 130.045 130.045 128.935 1.110 RESID 14 (K): HA 5.074 5.074 4.425 0.649 RESID 14 (K): H 9.987 9.987 8.484 1.503 RESID 15 (F): N 126.228 126.228 126.455 -0.227 RESID 15 (F): HA 5.815 5.815 4.863 0.952 RESID 15 (F): H 9.869 9.869 8.655 1.214 RESID 16 (P): HA 7.385 7.385 4.671 2.714 RESID 17 (H): N 138.291 138.291 127.162 11.129 RESID 17 (H): HA 8.377 8.377 3.755 4.622 RESID 17 (H): H 11.607 11.607 8.332 3.275 RESID 18 (K): N 126.220 126.220 118.390 7.830 RESID 18 (K): HA 7.447 7.447 3.981 3.466 RESID 18 (K): H 12.968 12.968 7.809 5.159 RESID 19 (A): N 124.418 124.418 121.276 3.142 RESID 19 (A): HA 5.578 5.578 4.210 1.367 RESID 19 (A): H 10.987 10.987 7.325 3.662 RESID 20 (H): N 118.446 118.446 114.775 3.671 RESID 20 (H): HA 7.924 7.924 4.506 3.418 RESID 20 (H): H 12.109 12.109 7.699 4.410 RESID 21 (Q): N 121.637 121.637 116.128 5.509 RESID 21 (Q): HA 3.756 3.756 4.306 -0.550 RESID 21 (Q): H 9.883 9.883 7.336 2.547 RESID 22 (K): N 117.108 117.108 118.136 -1.028 RESID 22 (K): HA 4.448 4.448 4.366 0.082 RESID 22 (K): H 8.086 8.086 7.574 0.512 RESID 23 (A): N 119.728 119.728 121.502 -1.774 RESID 23 (A): HA 4.376 4.376 4.445 -0.069 RESID 23 (A): H 8.047 8.047 8.196 -0.149 RESID 24 (V): N 118.949 118.949 119.245 -0.296 RESID 24 (V): HA 3.824 3.824 4.244 -0.420 RESID 24 (V): H 8.394 8.394 7.709 0.685 RESID 25 (P): HA 4.223 4.223 4.181 0.042 RESID 26 (D): N 118.341 118.341 115.239 3.102 RESID 26 (D): HA 4.399 4.399 4.642 -0.243 RESID 26 (D): H 7.169 7.169 8.313 -1.144 RESID 27 (C): N 124.578 124.578 119.422 5.156 RESID 27 (C): HA 2.046 2.046 4.022 -1.976 RESID 27 (C): H 7.468 7.468 8.089 -0.621 RESID 28 (K): N 115.097 115.097 118.578 -3.481 RESID 28 (K): HA 5.514 5.514 3.813 1.701 RESID 28 (K): H 8.329 8.329 8.674 -0.345 RESID 29 (K): N 118.552 118.552 117.709 0.843 RESID 29 (K): HA 3.787 3.787 4.176 -0.389 RESID 29 (K): H 7.449 7.449 8.342 -0.893 RESID 30 (C): N 111.091 111.091 115.268 -4.177 RESID 30 (C): HA 4.399 4.399 4.622 -0.223 RESID 30 (C): H 6.636 6.636 8.212 -1.576 RESID 31 (H): N 122.497 122.497 120.670 1.827 RESID 31 (H): HA 10.231 10.231 4.716 5.515 RESID 31 (H): H 11.948 11.948 8.169 3.779 RESID 32 (E): N 128.508 128.508 120.341 8.167 RESID 32 (E): HA 5.147 5.147 4.128 1.019 RESID 32 (E): H 10.401 10.401 7.980 2.421 RESID 33 (K): N 117.199 117.199 118.317 -1.118 RESID 33 (K): HA 5.304 5.304 4.294 1.010 RESID 33 (K): H 10.277 10.277 8.449 1.828 RESID 34 (G): N 109.000 109.000 103.846 5.154 RESID 34 (G): H 8.997 8.997 7.891 1.106 RESID 35 (P): HA 6.237 6.237 4.049 2.188 RESID 37 (K): N 118.406 118.406 121.214 -2.808 RESID 37 (K): HA 2.806 2.806 4.282 -1.476 RESID 37 (K): H 7.501 7.501 8.175 -0.674 RESID 38 (I): N 128.016 128.016 123.454 4.562 RESID 38 (I): HA 5.325 5.325 4.217 1.108 RESID 38 (I): H 9.561 9.561 8.355 1.206 RESID 39 (E): N 131.257 131.257 130.391 0.866 RESID 39 (E): HA 4.048 4.048 4.460 -0.412 RESID 39 (E): H 9.317 9.317 8.677 0.640 RESID 40 (G): N 112.897 112.897 111.193 1.704 RESID 40 (G): H 8.977 8.977 8.902 0.075 RESID 41 (F): N 121.371 121.371 123.359 -1.988 RESID 41 (F): HA 3.541 3.541 4.246 -0.705 RESID 41 (F): H 7.595 7.595 7.573 0.022 RESID 42 (G): H 4.698 4.698 7.480 -2.782 RESID 43 (K): N 121.161 121.161 121.091 0.070 RESID 43 (K): HA -0.118 -0.118 4.064 -4.182 RESID 43 (K): H 7.221 7.221 8.728 -1.507 RESID 44 (E): N 117.347 117.347 117.795 -0.448 RESID 44 (E): HA 6.128 6.128 4.154 1.974 RESID 44 (E): H 8.811 8.811 8.555 0.256 RESID 45 (M): N 119.032 119.032 119.245 -0.213 RESID 45 (M): HA 4.195 4.195 4.158 0.037 RESID 45 (M): H 8.202 8.202 7.311 0.891 RESID 46 (A): N 120.454 120.454 120.960 -0.506 RESID 46 (A): HA 1.728 1.728 3.548 -1.820 RESID 46 (A): H 7.585 7.585 7.797 -0.212 RESID 47 (H): N 118.598 118.598 115.758 2.840 RESID 47 (H): HA 8.274 8.274 4.261 4.013 RESID 47 (H): H 11.691 11.691 7.595 4.096 RESID 48 (G): N 112.155 112.155 107.424 4.731 RESID 48 (G): H 8.572 8.572 8.029 0.543 RESID 49 (K): N 126.044 126.044 119.960 6.084 RESID 49 (K): HA 3.317 3.317 4.341 -1.024 RESID 49 (K): H 9.177 9.177 8.205 0.972 RESID 50 (G): N 104.401 104.401 106.529 -2.128 RESID 50 (G): H 7.684 7.684 7.659 0.025 RESID 51 (C): HA -1.919 -1.919 4.153 -6.072 RESID 51 (C): H 4.993 4.993 8.076 -3.083 RESID 52 (K): N 121.643 121.643 122.233 -0.590 RESID 52 (K): HA 5.545 5.545 4.714 0.831 RESID 52 (K): H 7.729 7.729 7.922 -0.193 RESID 53 (G): N 104.830 104.830 109.067 -4.237 RESID 53 (G): H 9.306 9.306 8.549 0.757 RESID 54 (C): N 118.874 118.874 121.673 -2.799 RESID 54 (C): HA 4.415 4.415 3.917 0.498 RESID 54 (C): H 6.172 6.172 8.216 -2.044 RESID 55 (H): N 119.047 119.047 119.010 0.037 RESID 55 (H): HA 8.557 8.557 4.441 4.116 RESID 55 (H): H 10.083 10.083 7.902 2.181 RESID 56 (E): N 119.125 119.125 117.760 1.365 RESID 56 (E): HA 4.780 4.780 4.098 0.682 RESID 56 (E): H 9.871 9.871 8.015 1.856 RESID 57 (E): N 120.962 120.962 118.518 2.444 RESID 57 (E): HA 4.301 4.301 4.264 0.037 RESID 57 (E): H 8.337 8.337 8.227 0.110 RESID 58 (M): N 114.871 114.871 118.071 -3.200 RESID 58 (M): HA 4.270 4.270 4.230 0.040 RESID 58 (M): H 9.289 9.289 8.564 0.725 RESID 59 (K): N 115.252 115.252 113.551 1.701 RESID 59 (K): HA 4.191 4.191 4.041 0.150 RESID 59 (K): H 8.157 8.157 8.007 0.150 RESID 60 (K): N 118.225 118.225 117.410 0.815 RESID 60 (K): HA 3.865 3.865 4.567 -0.702 RESID 60 (K): H 8.245 8.245 7.483 0.762 RESID 61 (G): N 102.395 102.395 109.545 -7.150 RESID 61 (G): H 6.115 6.115 8.303 -2.188 RESID 62 (P): HA 4.514 4.514 4.771 -0.257 RESID 63 (T): N 111.336 111.336 109.921 1.415 RESID 63 (T): HA 4.951 4.951 4.454 0.497 RESID 63 (T): H 8.757 8.757 8.050 0.707 RESID 64 (K): N 123.633 123.633 122.281 1.352 RESID 64 (K): HA 4.001 4.001 4.325 -0.324 RESID 64 (K): H 8.034 8.034 7.967 0.067 RESID 65 (C): N 116.426 116.426 119.460 -3.034 RESID 65 (C): HA -1.385 -1.385 4.436 -5.821 RESID 65 (C): H 6.648 6.648 8.730 -2.082 RESID 66 (G): N 102.751 102.751 108.387 -5.636 RESID 66 (G): H 8.344 8.344 8.763 -0.419 RESID 67 (E): N 115.893 115.893 119.153 -3.260 RESID 67 (E): HA 4.141 4.141 4.353 -0.212 RESID 67 (E): H 6.998 6.998 8.333 -1.335 RESID 68 (C): N 113.306 113.306 116.498 -3.192 RESID 68 (C): HA 5.542 5.542 4.477 1.065 RESID 68 (C): H 6.644 6.644 8.437 -1.793 RESID 69 (H): N 121.421 121.421 118.523 2.898 RESID 69 (H): HA 10.514 10.514 5.181 5.333 RESID 69 (H): H 11.614 11.614 8.773 2.841 RESID 70 (K): N 127.268 127.268 123.074 4.194 RESID 70 (K): HA 5.834 5.834 4.606 1.228 RESID 70 (K): H 10.287 10.287 8.148 2.139 N HA C CA CB H RESID 3 (D): -0.465 2.360 ----- ----- ----- 1.228 RESID 4 (I): -3.408 0.749 ----- ----- ----- 1.268 RESID 5 (V): 1.936 0.117 ----- ----- ----- 0.658 RESID 6 (L): 2.675 -0.015 ----- ----- ----- 1.154 RESID 7 (K): 1.078 0.665 ----- ----- ----- 0.576 RESID 8 (A): -1.932 -0.007 ----- ----- ----- 2.034 RESID 9 (K): 4.980 0.076 ----- ----- ----- 1.515 RESID 10 (N): -3.284 0.309 ----- ----- ----- 1.786 RESID 11 (G): 3.729 ----- ----- ----- ----- 1.325 RESID 12 (D): 10.002 2.206 ----- ----- ----- 1.894 RESID 13 (V): 3.754 1.999 ----- ----- ----- 2.685 RESID 14 (K): 1.110 0.649 ----- ----- ----- 1.503 RESID 15 (F): -0.227 0.952 ----- ----- ----- 1.214 RESID 16 (P): ----- 2.714 ----- ----- ----- ----- RESID 17 (H): 11.129 4.622 ----- ----- ----- 3.275 RESID 18 (K): 7.830 3.466 ----- ----- ----- 5.159 RESID 19 (A): 3.142 1.367 ----- ----- ----- 3.662 RESID 20 (H): 3.671 3.418 ----- ----- ----- 4.410 RESID 21 (Q): 5.509 -0.550 ----- ----- ----- 2.547 RESID 22 (K): -1.028 0.082 ----- ----- ----- 0.512 RESID 23 (A): -1.774 -0.069 ----- ----- ----- -0.149 RESID 24 (V): -0.296 -0.420 ----- ----- ----- 0.685 RESID 25 (P): ----- 0.042 ----- ----- ----- ----- RESID 26 (D): 3.102 -0.243 ----- ----- ----- -1.144 RESID 27 (C): 5.156 -1.976 ----- ----- ----- -0.621 RESID 28 (K): -3.481 1.701 ----- ----- ----- -0.345 RESID 29 (K): 0.843 -0.389 ----- ----- ----- -0.893 RESID 30 (C): -4.177 -0.223 ----- ----- ----- -1.576 RESID 31 (H): 1.827 5.515 ----- ----- ----- 3.779 RESID 32 (E): 8.167 1.019 ----- ----- ----- 2.421 RESID 33 (K): -1.118 1.010 ----- ----- ----- 1.828 RESID 34 (G): 5.154 ----- ----- ----- ----- 1.106 RESID 35 (P): ----- 2.188 ----- ----- ----- ----- RESID 37 (K): -2.808 -1.476 ----- ----- ----- -0.674 RESID 38 (I): 4.562 1.108 ----- ----- ----- 1.206 RESID 39 (E): 0.866 -0.412 ----- ----- ----- 0.640 RESID 40 (G): 1.704 ----- ----- ----- ----- 0.075 RESID 41 (F): -1.988 -0.705 ----- ----- ----- 0.022 RESID 42 (G): ----- ----- ----- ----- ----- -2.782 RESID 43 (K): 0.070 -4.182 ----- ----- ----- -1.507 RESID 44 (E): -0.448 1.974 ----- ----- ----- 0.256 RESID 45 (M): -0.213 0.037 ----- ----- ----- 0.891 RESID 46 (A): -0.506 -1.820 ----- ----- ----- -0.212 RESID 47 (H): 2.840 4.013 ----- ----- ----- 4.096 RESID 48 (G): 4.731 ----- ----- ----- ----- 0.543 RESID 49 (K): 6.084 -1.024 ----- ----- ----- 0.972 RESID 50 (G): -2.128 ----- ----- ----- ----- 0.025 RESID 51 (C): ----- -6.072 ----- ----- ----- -3.083 RESID 52 (K): -0.590 0.831 ----- ----- ----- -0.193 RESID 53 (G): -4.237 ----- ----- ----- ----- 0.757 RESID 54 (C): -2.799 0.498 ----- ----- ----- -2.044 RESID 55 (H): 0.037 4.116 ----- ----- ----- 2.181 RESID 56 (E): 1.365 0.682 ----- ----- ----- 1.856 RESID 57 (E): 2.444 0.037 ----- ----- ----- 0.110 RESID 58 (M): -3.200 0.040 ----- ----- ----- 0.725 RESID 59 (K): 1.701 0.150 ----- ----- ----- 0.150 RESID 60 (K): 0.815 -0.702 ----- ----- ----- 0.762 RESID 61 (G): -7.150 ----- ----- ----- ----- -2.188 RESID 62 (P): ----- -0.257 ----- ----- ----- ----- RESID 63 (T): 1.415 0.497 ----- ----- ----- 0.707 RESID 64 (K): 1.352 -0.324 ----- ----- ----- 0.067 RESID 65 (C): -3.034 -5.821 ----- ----- ----- -2.082 RESID 66 (G): -5.636 ----- ----- ----- ----- -0.419 RESID 67 (E): -3.260 -0.212 ----- ----- ----- -1.335 RESID 68 (C): -3.192 1.065 ----- ----- ----- -1.793 RESID 69 (H): 2.898 5.333 ----- ----- ----- 2.841 RESID 70 (K): 4.194 1.228 ----- ----- ----- 2.139 DATA CS_STAT_INFO N RMS: 3.836 ppm Count: 62 Average Difference: -1.018 +/- 3.729 ppm DATA CS_STAT_INFO HA RMS: 2.182 ppm Count: 78 Average Difference: -0.391 +/- 2.161 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: 1.870 ppm Count: 64 Average Difference: -0.750 +/- 1.727 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 116.081 8.286 RESID 2 (D): HA 7.247 7.247 4.655 2.592 RESID 2 (D): H 10.343 10.343 8.267 2.076 RESID 3 (D): N 120.501 120.501 120.782 -0.281 RESID 3 (D): HA 7.279 7.279 4.672 2.607 RESID 3 (D): H 9.546 9.546 8.295 1.251 RESID 4 (I): N 123.994 123.994 123.240 0.754 RESID 4 (I): HA 5.099 5.099 4.332 0.767 RESID 4 (I): H 10.258 10.258 8.540 1.718 RESID 5 (V): N 129.474 129.474 127.674 1.800 RESID 5 (V): HA 4.932 4.932 4.518 0.414 RESID 5 (V): H 9.384 9.384 8.716 0.668 RESID 6 (L): N 132.431 132.431 129.557 2.874 RESID 6 (L): HA 4.542 4.542 4.630 -0.088 RESID 6 (L): H 9.655 9.655 8.595 1.060 RESID 7 (K): N 124.598 124.598 123.744 0.854 RESID 7 (K): HA 4.947 4.947 4.262 0.685 RESID 7 (K): H 8.556 8.556 8.523 0.033 RESID 8 (A): N 124.683 124.683 127.652 -2.969 RESID 8 (A): HA 4.782 4.782 4.640 0.142 RESID 8 (A): H 10.136 10.136 8.088 2.048 RESID 9 (K): N 125.212 125.212 119.063 6.149 RESID 9 (K): HA 4.337 4.337 4.290 0.047 RESID 9 (K): H 10.009 10.009 8.715 1.294 RESID 10 (N): N 114.864 114.864 118.965 -4.101 RESID 10 (N): HA 5.107 5.107 4.850 0.257 RESID 10 (N): H 9.692 9.692 8.113 1.579 RESID 11 (G): N 113.592 113.592 108.759 4.833 RESID 11 (G): H 9.484 9.484 7.987 1.497 RESID 12 (D): N 133.500 133.500 123.726 9.774 RESID 12 (D): HA 6.986 6.986 4.613 2.373 RESID 12 (D): H 10.354 10.354 8.521 1.833 RESID 13 (V): N 122.888 122.888 118.977 3.911 RESID 13 (V): HA 6.764 6.764 4.783 1.981 RESID 13 (V): H 10.729 10.729 7.948 2.781 RESID 14 (K): N 130.045 130.045 128.466 1.579 RESID 14 (K): HA 5.074 5.074 4.524 0.550 RESID 14 (K): H 9.987 9.987 8.360 1.627 RESID 15 (F): N 126.228 126.228 126.609 -0.381 RESID 15 (F): HA 5.815 5.815 4.852 0.963 RESID 15 (F): H 9.869 9.869 8.273 1.596 RESID 16 (P): HA 7.385 7.385 4.686 2.699 RESID 17 (H): N 138.291 138.291 127.187 11.104 RESID 17 (H): HA 8.377 8.377 3.681 4.696 RESID 17 (H): H 11.607 11.607 7.946 3.661 RESID 18 (K): N 126.220 126.220 117.841 8.379 RESID 18 (K): HA 7.447 7.447 4.121 3.326 RESID 18 (K): H 12.968 12.968 7.813 5.155 RESID 19 (A): N 124.418 124.418 121.789 2.629 RESID 19 (A): HA 5.578 5.578 4.129 1.449 RESID 19 (A): H 10.987 10.987 7.857 3.130 RESID 20 (H): N 118.446 118.446 114.340 4.106 RESID 20 (H): HA 7.924 7.924 4.497 3.427 RESID 20 (H): H 12.109 12.109 7.695 4.414 RESID 21 (Q): N 121.637 121.637 116.227 5.410 RESID 21 (Q): HA 3.756 3.756 4.262 -0.506 RESID 21 (Q): H 9.883 9.883 7.434 2.449 RESID 22 (K): N 117.108 117.108 117.625 -0.517 RESID 22 (K): HA 4.448 4.448 4.433 0.015 RESID 22 (K): H 8.086 8.086 7.540 0.546 RESID 23 (A): N 119.728 119.728 122.100 -2.372 RESID 23 (A): HA 4.376 4.376 4.250 0.126 RESID 23 (A): H 8.047 8.047 7.503 0.544 RESID 24 (V): N 118.949 118.949 117.274 1.675 RESID 24 (V): HA 3.824 3.824 4.350 -0.526 RESID 24 (V): H 8.394 8.394 7.545 0.849 RESID 25 (P): HA 4.223 4.223 4.170 0.053 RESID 26 (D): N 118.341 118.341 118.318 0.023 RESID 26 (D): HA 4.399 4.399 4.670 -0.271 RESID 26 (D): H 7.169 7.169 8.087 -0.918 RESID 27 (C): N 124.578 124.578 120.703 3.875 RESID 27 (C): HA 2.046 2.046 4.360 -2.314 RESID 27 (C): H 7.468 7.468 8.504 -1.036 RESID 28 (K): N 115.097 115.097 117.247 -2.150 RESID 28 (K): HA 5.514 5.514 3.970 1.544 RESID 28 (K): H 8.329 8.329 8.576 -0.247 RESID 29 (K): N 118.552 118.552 119.105 -0.553 RESID 29 (K): HA 3.787 3.787 4.172 -0.385 RESID 29 (K): H 7.449 7.449 8.550 -1.101 RESID 30 (C): N 111.091 111.091 114.524 -3.433 RESID 30 (C): HA 4.399 4.399 4.558 -0.159 RESID 30 (C): H 6.636 6.636 7.663 -1.027 RESID 31 (H): N 122.497 122.497 121.016 1.481 RESID 31 (H): HA 10.231 10.231 4.622 5.609 RESID 31 (H): H 11.948 11.948 8.510 3.438 RESID 32 (E): N 128.508 128.508 122.470 6.038 RESID 32 (E): HA 5.147 5.147 4.214 0.933 RESID 32 (E): H 10.401 10.401 8.029 2.372 RESID 33 (K): N 117.199 117.199 121.465 -4.266 RESID 33 (K): HA 5.304 5.304 4.343 0.961 RESID 33 (K): H 10.277 10.277 8.911 1.366 RESID 34 (G): N 109.000 109.000 108.491 0.509 RESID 34 (G): H 8.997 8.997 7.949 1.048 RESID 35 (P): HA 6.237 6.237 3.963 2.274 RESID 37 (K): N 118.406 118.406 119.284 -0.878 RESID 37 (K): HA 2.806 2.806 3.956 -1.150 RESID 37 (K): H 7.501 7.501 8.210 -0.709 RESID 38 (I): N 128.016 128.016 124.191 3.825 RESID 38 (I): HA 5.325 5.325 3.953 1.372 RESID 38 (I): H 9.561 9.561 8.224 1.337 RESID 39 (E): N 131.257 131.257 127.049 4.208 RESID 39 (E): HA 4.048 4.048 4.041 0.007 RESID 39 (E): H 9.317 9.317 8.689 0.628 RESID 40 (G): N 112.897 112.897 111.513 1.384 RESID 40 (G): H 8.977 8.977 8.692 0.285 RESID 41 (F): N 121.371 121.371 121.771 -0.400 RESID 41 (F): HA 3.541 3.541 4.343 -0.802 RESID 41 (F): H 7.595 7.595 7.928 -0.333 RESID 42 (G): H 4.698 4.698 7.366 -2.668 RESID 43 (K): N 121.161 121.161 119.923 1.238 RESID 43 (K): HA -0.118 -0.118 3.788 -3.906 RESID 43 (K): H 7.221 7.221 8.302 -1.081 RESID 44 (E): N 117.347 117.347 118.010 -0.663 RESID 44 (E): HA 6.128 6.128 4.054 2.074 RESID 44 (E): H 8.811 8.811 8.585 0.227 RESID 45 (M): N 119.032 119.032 115.813 3.219 RESID 45 (M): HA 4.195 4.195 4.123 0.072 RESID 45 (M): H 8.202 8.202 7.128 1.074 RESID 46 (A): N 120.454 120.454 121.867 -1.413 RESID 46 (A): HA 1.728 1.728 3.868 -2.140 RESID 46 (A): H 7.585 7.585 7.404 0.181 RESID 47 (H): N 118.598 118.598 116.622 1.976 RESID 47 (H): HA 8.274 8.274 4.279 3.995 RESID 47 (H): H 11.691 11.691 7.527 4.164 RESID 48 (G): N 112.155 112.155 108.477 3.678 RESID 48 (G): H 8.572 8.572 7.531 1.041 RESID 49 (K): N 126.044 126.044 121.848 4.196 RESID 49 (K): HA 3.317 3.317 4.364 -1.047 RESID 49 (K): H 9.177 9.177 8.330 0.847 RESID 50 (G): N 104.401 104.401 106.391 -1.990 RESID 50 (G): H 7.684 7.684 7.641 0.043 RESID 51 (C): HA -1.919 -1.919 4.198 -6.117 RESID 51 (C): H 4.993 4.993 8.188 -3.195 RESID 52 (K): N 121.643 121.643 122.303 -0.660 RESID 52 (K): HA 5.545 5.545 4.665 0.880 RESID 52 (K): H 7.729 7.729 7.828 -0.099 RESID 53 (G): N 104.830 104.830 108.977 -4.147 RESID 53 (G): H 9.306 9.306 8.568 0.738 RESID 54 (C): N 118.874 118.874 120.055 -1.181 RESID 54 (C): HA 4.415 4.415 3.979 0.436 RESID 54 (C): H 6.172 6.172 8.296 -2.124 RESID 55 (H): N 119.047 119.047 118.478 0.569 RESID 55 (H): HA 8.557 8.557 4.395 4.162 RESID 55 (H): H 10.083 10.083 7.852 2.231 RESID 56 (E): N 119.125 119.125 118.201 0.924 RESID 56 (E): HA 4.780 4.780 4.080 0.700 RESID 56 (E): H 9.871 9.871 8.322 1.549 RESID 57 (E): N 120.962 120.962 118.399 2.563 RESID 57 (E): HA 4.301 4.301 4.252 0.049 RESID 57 (E): H 8.337 8.337 8.148 0.189 RESID 58 (M): N 114.871 114.871 118.013 -3.142 RESID 58 (M): HA 4.270 4.270 4.216 0.054 RESID 58 (M): H 9.289 9.289 8.381 0.908 RESID 59 (K): N 115.252 115.252 115.039 0.213 RESID 59 (K): HA 4.191 4.191 3.997 0.194 RESID 59 (K): H 8.157 8.157 8.107 0.050 RESID 60 (K): N 118.225 118.225 117.464 0.761 RESID 60 (K): HA 3.865 3.865 4.564 -0.699 RESID 60 (K): H 8.245 8.245 7.485 0.760 RESID 61 (G): N 102.395 102.395 109.322 -6.927 RESID 61 (G): H 6.115 6.115 8.272 -2.157 RESID 62 (P): HA 4.514 4.514 4.726 -0.212 RESID 63 (T): N 111.336 111.336 109.329 2.007 RESID 63 (T): HA 4.951 4.951 4.499 0.452 RESID 63 (T): H 8.757 8.757 8.005 0.752 RESID 64 (K): N 123.633 123.633 122.744 0.889 RESID 64 (K): HA 4.001 4.001 4.439 -0.438 RESID 64 (K): H 8.034 8.034 7.698 0.336 RESID 65 (C): N 116.426 116.426 121.905 -5.479 RESID 65 (C): HA -1.385 -1.385 4.499 -5.884 RESID 65 (C): H 6.648 6.648 8.868 -2.220 RESID 66 (G): N 102.751 102.751 107.427 -4.676 RESID 66 (G): H 8.344 8.344 8.763 -0.419 RESID 67 (E): N 115.893 115.893 119.049 -3.156 RESID 67 (E): HA 4.141 4.141 4.366 -0.225 RESID 67 (E): H 6.998 6.998 7.540 -0.542 RESID 68 (C): N 113.306 113.306 116.851 -3.545 RESID 68 (C): HA 5.542 5.542 4.407 1.135 RESID 68 (C): H 6.644 6.644 7.555 -0.911 RESID 69 (H): N 121.421 121.421 118.743 2.678 RESID 69 (H): HA 10.514 10.514 5.437 5.077 RESID 69 (H): H 11.614 11.614 8.782 2.832 RESID 70 (K): N 127.268 127.268 123.764 3.504 RESID 70 (K): HA 5.834 5.834 4.685 1.149 RESID 70 (K): H 10.287 10.287 7.971 2.316 N HA C CA CB H RESID 3 (D): -0.281 2.607 ----- ----- ----- 1.251 RESID 4 (I): 0.754 0.767 ----- ----- ----- 1.718 RESID 5 (V): 1.800 0.414 ----- ----- ----- 0.668 RESID 6 (L): 2.874 -0.088 ----- ----- ----- 1.060 RESID 7 (K): 0.854 0.685 ----- ----- ----- 0.033 RESID 8 (A): -2.969 0.142 ----- ----- ----- 2.048 RESID 9 (K): 6.149 0.047 ----- ----- ----- 1.294 RESID 10 (N): -4.101 0.257 ----- ----- ----- 1.579 RESID 11 (G): 4.833 ----- ----- ----- ----- 1.497 RESID 12 (D): 9.774 2.373 ----- ----- ----- 1.833 RESID 13 (V): 3.911 1.981 ----- ----- ----- 2.781 RESID 14 (K): 1.579 0.550 ----- ----- ----- 1.627 RESID 15 (F): -0.381 0.963 ----- ----- ----- 1.596 RESID 16 (P): ----- 2.699 ----- ----- ----- ----- RESID 17 (H): 11.104 4.696 ----- ----- ----- 3.661 RESID 18 (K): 8.379 3.326 ----- ----- ----- 5.155 RESID 19 (A): 2.629 1.449 ----- ----- ----- 3.130 RESID 20 (H): 4.106 3.427 ----- ----- ----- 4.414 RESID 21 (Q): 5.410 -0.506 ----- ----- ----- 2.449 RESID 22 (K): -0.517 0.015 ----- ----- ----- 0.546 RESID 23 (A): -2.372 0.126 ----- ----- ----- 0.544 RESID 24 (V): 1.675 -0.526 ----- ----- ----- 0.849 RESID 25 (P): ----- 0.053 ----- ----- ----- ----- RESID 26 (D): 0.023 -0.271 ----- ----- ----- -0.918 RESID 27 (C): 3.875 -2.314 ----- ----- ----- -1.036 RESID 28 (K): -2.150 1.544 ----- ----- ----- -0.247 RESID 29 (K): -0.553 -0.385 ----- ----- ----- -1.101 RESID 30 (C): -3.433 -0.159 ----- ----- ----- -1.027 RESID 31 (H): 1.481 5.609 ----- ----- ----- 3.438 RESID 32 (E): 6.038 0.933 ----- ----- ----- 2.372 RESID 33 (K): -4.266 0.961 ----- ----- ----- 1.366 RESID 34 (G): 0.509 ----- ----- ----- ----- 1.048 RESID 35 (P): ----- 2.274 ----- ----- ----- ----- RESID 37 (K): -0.878 -1.150 ----- ----- ----- -0.709 RESID 38 (I): 3.825 1.372 ----- ----- ----- 1.337 RESID 39 (E): 4.208 0.007 ----- ----- ----- 0.628 RESID 40 (G): 1.384 ----- ----- ----- ----- 0.285 RESID 41 (F): -0.400 -0.802 ----- ----- ----- -0.333 RESID 42 (G): ----- ----- ----- ----- ----- -2.668 RESID 43 (K): 1.238 -3.906 ----- ----- ----- -1.081 RESID 44 (E): -0.663 2.074 ----- ----- ----- 0.227 RESID 45 (M): 3.219 0.072 ----- ----- ----- 1.074 RESID 46 (A): -1.413 -2.140 ----- ----- ----- 0.181 RESID 47 (H): 1.976 3.995 ----- ----- ----- 4.164 RESID 48 (G): 3.678 ----- ----- ----- ----- 1.041 RESID 49 (K): 4.196 -1.047 ----- ----- ----- 0.847 RESID 50 (G): -1.990 ----- ----- ----- ----- 0.043 RESID 51 (C): ----- -6.117 ----- ----- ----- -3.195 RESID 52 (K): -0.660 0.880 ----- ----- ----- -0.099 RESID 53 (G): -4.147 ----- ----- ----- ----- 0.738 RESID 54 (C): -1.181 0.436 ----- ----- ----- -2.124 RESID 55 (H): 0.569 4.162 ----- ----- ----- 2.231 RESID 56 (E): 0.924 0.700 ----- ----- ----- 1.549 RESID 57 (E): 2.563 0.049 ----- ----- ----- 0.189 RESID 58 (M): -3.142 0.054 ----- ----- ----- 0.908 RESID 59 (K): 0.213 0.194 ----- ----- ----- 0.050 RESID 60 (K): 0.761 -0.699 ----- ----- ----- 0.760 RESID 61 (G): -6.927 ----- ----- ----- ----- -2.157 RESID 62 (P): ----- -0.212 ----- ----- ----- ----- RESID 63 (T): 2.007 0.452 ----- ----- ----- 0.752 RESID 64 (K): 0.889 -0.438 ----- ----- ----- 0.336 RESID 65 (C): -5.479 -5.884 ----- ----- ----- -2.220 RESID 66 (G): -4.676 ----- ----- ----- ----- -0.419 RESID 67 (E): -3.156 -0.225 ----- ----- ----- -0.542 RESID 68 (C): -3.545 1.135 ----- ----- ----- -0.911 RESID 69 (H): 2.678 5.077 ----- ----- ----- 2.832 RESID 70 (K): 3.504 1.149 ----- ----- ----- 2.316 DATA CS_STAT_INFO N RMS: 3.806 ppm Count: 62 Average Difference: -1.042 +/- 3.691 ppm DATA CS_STAT_INFO HA RMS: 2.180 ppm Count: 78 Average Difference: -0.407 +/- 2.155 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: 1.850 ppm Count: 64 Average Difference: -0.808 +/- 1.677 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 119.641 4.726 RESID 2 (D): HA 7.247 7.247 4.410 2.837 RESID 2 (D): H 10.343 10.343 8.659 1.684 RESID 3 (D): N 120.501 120.501 115.946 4.555 RESID 3 (D): HA 7.279 7.279 4.965 2.314 RESID 3 (D): H 9.546 9.546 7.759 1.787 RESID 4 (I): N 123.994 123.994 122.818 1.176 RESID 4 (I): HA 5.099 5.099 4.394 0.705 RESID 4 (I): H 10.258 10.258 8.915 1.343 RESID 5 (V): N 129.474 129.474 127.817 1.657 RESID 5 (V): HA 4.932 4.932 4.610 0.322 RESID 5 (V): H 9.384 9.384 8.758 0.626 RESID 6 (L): N 132.431 132.431 129.683 2.748 RESID 6 (L): HA 4.542 4.542 4.491 0.051 RESID 6 (L): H 9.655 9.655 8.153 1.502 RESID 7 (K): N 124.598 124.598 125.071 -0.473 RESID 7 (K): HA 4.947 4.947 4.021 0.926 RESID 7 (K): H 8.556 8.556 7.607 0.949 RESID 8 (A): N 124.683 124.683 126.576 -1.893 RESID 8 (A): HA 4.782 4.782 4.675 0.107 RESID 8 (A): H 10.136 10.136 8.120 2.016 RESID 9 (K): N 125.212 125.212 120.665 4.547 RESID 9 (K): HA 4.337 4.337 4.318 0.019 RESID 9 (K): H 10.009 10.009 8.632 1.377 RESID 10 (N): N 114.864 114.864 117.293 -2.429 RESID 10 (N): HA 5.107 5.107 4.823 0.284 RESID 10 (N): H 9.692 9.692 7.874 1.818 RESID 11 (G): N 113.592 113.592 109.670 3.922 RESID 11 (G): H 9.484 9.484 8.027 1.457 RESID 12 (D): N 133.500 133.500 121.818 11.682 RESID 12 (D): HA 6.986 6.986 4.698 2.288 RESID 12 (D): H 10.354 10.354 8.537 1.817 RESID 13 (V): N 122.888 122.888 117.914 4.974 RESID 13 (V): HA 6.764 6.764 4.818 1.946 RESID 13 (V): H 10.729 10.729 8.272 2.457 RESID 14 (K): N 130.045 130.045 128.841 1.204 RESID 14 (K): HA 5.074 5.074 4.390 0.684 RESID 14 (K): H 9.987 9.987 8.370 1.617 RESID 15 (F): N 126.228 126.228 127.096 -0.868 RESID 15 (F): HA 5.815 5.815 4.944 0.871 RESID 15 (F): H 9.869 9.869 8.222 1.647 RESID 16 (P): HA 7.385 7.385 4.871 2.514 RESID 17 (H): N 138.291 138.291 126.279 12.012 RESID 17 (H): HA 8.377 8.377 3.947 4.430 RESID 17 (H): H 11.607 11.607 8.381 3.226 RESID 18 (K): N 126.220 126.220 119.308 6.912 RESID 18 (K): HA 7.447 7.447 4.032 3.415 RESID 18 (K): H 12.968 12.968 7.719 5.249 RESID 19 (A): N 124.418 124.418 120.741 3.677 RESID 19 (A): HA 5.578 5.578 4.159 1.419 RESID 19 (A): H 10.987 10.987 8.171 2.816 RESID 20 (H): N 118.446 118.446 114.986 3.460 RESID 20 (H): HA 7.924 7.924 4.533 3.391 RESID 20 (H): H 12.109 12.109 7.433 4.676 RESID 21 (Q): N 121.637 121.637 116.997 4.640 RESID 21 (Q): HA 3.756 3.756 4.359 -0.603 RESID 21 (Q): H 9.883 9.883 7.356 2.527 RESID 22 (K): N 117.108 117.108 120.136 -3.028 RESID 22 (K): HA 4.448 4.448 4.293 0.155 RESID 22 (K): H 8.086 8.086 7.750 0.336 RESID 23 (A): N 119.728 119.728 120.554 -0.826 RESID 23 (A): HA 4.376 4.376 4.514 -0.138 RESID 23 (A): H 8.047 8.047 8.149 -0.102 RESID 24 (V): N 118.949 118.949 119.017 -0.068 RESID 24 (V): HA 3.824 3.824 4.558 -0.734 RESID 24 (V): H 8.394 8.394 7.301 1.093 RESID 25 (P): HA 4.223 4.223 4.211 0.012 RESID 26 (D): N 118.341 118.341 116.169 2.172 RESID 26 (D): HA 4.399 4.399 4.667 -0.268 RESID 26 (D): H 7.169 7.169 8.329 -1.160 RESID 27 (C): N 124.578 124.578 119.171 5.407 RESID 27 (C): HA 2.046 2.046 4.011 -1.965 RESID 27 (C): H 7.468 7.468 8.176 -0.708 RESID 28 (K): N 115.097 115.097 119.429 -4.332 RESID 28 (K): HA 5.514 5.514 3.873 1.641 RESID 28 (K): H 8.329 8.329 8.683 -0.354 RESID 29 (K): N 118.552 118.552 117.289 1.263 RESID 29 (K): HA 3.787 3.787 4.412 -0.625 RESID 29 (K): H 7.449 7.449 8.140 -0.691 RESID 30 (C): N 111.091 111.091 114.078 -2.987 RESID 30 (C): HA 4.399 4.399 4.519 -0.120 RESID 30 (C): H 6.636 6.636 7.659 -1.023 RESID 31 (H): N 122.497 122.497 121.849 0.648 RESID 31 (H): HA 10.231 10.231 4.677 5.554 RESID 31 (H): H 11.948 11.948 8.529 3.419 RESID 32 (E): N 128.508 128.508 122.801 5.707 RESID 32 (E): HA 5.147 5.147 4.164 0.983 RESID 32 (E): H 10.401 10.401 8.287 2.114 RESID 33 (K): N 117.199 117.199 120.072 -2.873 RESID 33 (K): HA 5.304 5.304 4.357 0.947 RESID 33 (K): H 10.277 10.277 8.715 1.562 RESID 34 (G): N 109.000 109.000 108.779 0.221 RESID 34 (G): H 8.997 8.997 8.062 0.935 RESID 35 (P): HA 6.237 6.237 3.819 2.418 RESID 37 (K): N 118.406 118.406 118.948 -0.542 RESID 37 (K): HA 2.806 2.806 4.062 -1.256 RESID 37 (K): H 7.501 7.501 8.064 -0.563 RESID 38 (I): N 128.016 128.016 124.995 3.021 RESID 38 (I): HA 5.325 5.325 4.212 1.113 RESID 38 (I): H 9.561 9.561 8.385 1.176 RESID 39 (E): N 131.257 131.257 127.575 3.682 RESID 39 (E): HA 4.048 4.048 4.354 -0.306 RESID 39 (E): H 9.317 9.317 8.665 0.652 RESID 40 (G): N 112.897 112.897 112.042 0.855 RESID 40 (G): H 8.977 8.977 8.799 0.178 RESID 41 (F): N 121.371 121.371 123.750 -2.379 RESID 41 (F): HA 3.541 3.541 4.125 -0.584 RESID 41 (F): H 7.595 7.595 7.721 -0.126 RESID 42 (G): H 4.698 4.698 7.686 -2.988 RESID 43 (K): N 121.161 121.161 119.760 1.401 RESID 43 (K): HA -0.118 -0.118 4.042 -4.160 RESID 43 (K): H 7.221 7.221 8.605 -1.384 RESID 44 (E): N 117.347 117.347 117.078 0.269 RESID 44 (E): HA 6.128 6.128 4.201 1.927 RESID 44 (E): H 8.811 8.811 8.182 0.629 RESID 45 (M): N 119.032 119.032 118.832 0.200 RESID 45 (M): HA 4.195 4.195 4.092 0.103 RESID 45 (M): H 8.202 8.202 7.489 0.713 RESID 46 (A): N 120.454 120.454 120.152 0.302 RESID 46 (A): HA 1.728 1.728 3.462 -1.734 RESID 46 (A): H 7.585 7.585 8.043 -0.458 RESID 47 (H): N 118.598 118.598 115.552 3.046 RESID 47 (H): HA 8.274 8.274 4.341 3.933 RESID 47 (H): H 11.691 11.691 7.645 4.046 RESID 48 (G): N 112.155 112.155 108.164 3.991 RESID 48 (G): H 8.572 8.572 7.867 0.705 RESID 49 (K): N 126.044 126.044 119.774 6.270 RESID 49 (K): HA 3.317 3.317 4.400 -1.083 RESID 49 (K): H 9.177 9.177 8.007 1.170 RESID 50 (G): N 104.401 104.401 106.153 -1.752 RESID 50 (G): H 7.684 7.684 7.825 -0.141 RESID 51 (C): HA -1.919 -1.919 4.270 -6.189 RESID 51 (C): H 4.993 4.993 7.909 -2.916 RESID 52 (K): N 121.643 121.643 121.528 0.115 RESID 52 (K): HA 5.545 5.545 4.808 0.737 RESID 52 (K): H 7.729 7.729 7.841 -0.112 RESID 53 (G): N 104.830 104.830 109.198 -4.368 RESID 53 (G): H 9.306 9.306 8.160 1.146 RESID 54 (C): N 118.874 118.874 121.686 -2.812 RESID 54 (C): HA 4.415 4.415 3.929 0.486 RESID 54 (C): H 6.172 6.172 8.089 -1.917 RESID 55 (H): N 119.047 119.047 119.174 -0.127 RESID 55 (H): HA 8.557 8.557 4.390 4.167 RESID 55 (H): H 10.083 10.083 8.049 2.034 RESID 56 (E): N 119.125 119.125 118.020 1.105 RESID 56 (E): HA 4.780 4.780 4.071 0.709 RESID 56 (E): H 9.871 9.871 8.027 1.844 RESID 57 (E): N 120.962 120.962 117.581 3.381 RESID 57 (E): HA 4.301 4.301 4.320 -0.019 RESID 57 (E): H 8.337 8.337 8.162 0.175 RESID 58 (M): N 114.871 114.871 117.404 -2.533 RESID 58 (M): HA 4.270 4.270 4.242 0.028 RESID 58 (M): H 9.289 9.289 8.383 0.906 RESID 59 (K): N 115.252 115.252 113.883 1.369 RESID 59 (K): HA 4.191 4.191 3.967 0.224 RESID 59 (K): H 8.157 8.157 8.044 0.113 RESID 60 (K): N 118.225 118.225 117.564 0.661 RESID 60 (K): HA 3.865 3.865 4.563 -0.698 RESID 60 (K): H 8.245 8.245 7.547 0.698 RESID 61 (G): N 102.395 102.395 109.199 -6.804 RESID 61 (G): H 6.115 6.115 8.275 -2.160 RESID 62 (P): HA 4.514 4.514 4.692 -0.178 RESID 63 (T): N 111.336 111.336 111.785 -0.449 RESID 63 (T): HA 4.951 4.951 4.427 0.524 RESID 63 (T): H 8.757 8.757 8.105 0.652 RESID 64 (K): N 123.633 123.633 122.015 1.618 RESID 64 (K): HA 4.001 4.001 4.265 -0.264 RESID 64 (K): H 8.034 8.034 7.809 0.225 RESID 65 (C): N 116.426 116.426 122.616 -6.190 RESID 65 (C): HA -1.385 -1.385 4.383 -5.768 RESID 65 (C): H 6.648 6.648 8.816 -2.168 RESID 66 (G): N 102.751 102.751 108.434 -5.683 RESID 66 (G): H 8.344 8.344 8.765 -0.421 RESID 67 (E): N 115.893 115.893 118.867 -2.974 RESID 67 (E): HA 4.141 4.141 4.392 -0.251 RESID 67 (E): H 6.998 6.998 8.329 -1.331 RESID 68 (C): N 113.306 113.306 117.027 -3.721 RESID 68 (C): HA 5.542 5.542 4.461 1.081 RESID 68 (C): H 6.644 6.644 8.323 -1.679 RESID 69 (H): N 121.421 121.421 118.113 3.308 RESID 69 (H): HA 10.514 10.514 5.422 5.092 RESID 69 (H): H 11.614 11.614 8.731 2.883 RESID 70 (K): N 127.268 127.268 121.413 5.855 RESID 70 (K): HA 5.834 5.834 4.693 1.141 RESID 70 (K): H 10.287 10.287 8.193 2.094 N HA C CA CB H RESID 3 (D): 4.555 2.314 ----- ----- ----- 1.787 RESID 4 (I): 1.176 0.705 ----- ----- ----- 1.343 RESID 5 (V): 1.657 0.322 ----- ----- ----- 0.626 RESID 6 (L): 2.748 0.051 ----- ----- ----- 1.502 RESID 7 (K): -0.473 0.926 ----- ----- ----- 0.949 RESID 8 (A): -1.893 0.107 ----- ----- ----- 2.016 RESID 9 (K): 4.547 0.019 ----- ----- ----- 1.377 RESID 10 (N): -2.429 0.284 ----- ----- ----- 1.818 RESID 11 (G): 3.922 ----- ----- ----- ----- 1.457 RESID 12 (D): 11.682 2.288 ----- ----- ----- 1.817 RESID 13 (V): 4.974 1.946 ----- ----- ----- 2.457 RESID 14 (K): 1.204 0.684 ----- ----- ----- 1.617 RESID 15 (F): -0.868 0.871 ----- ----- ----- 1.647 RESID 16 (P): ----- 2.514 ----- ----- ----- ----- RESID 17 (H): 12.012 4.430 ----- ----- ----- 3.226 RESID 18 (K): 6.912 3.415 ----- ----- ----- 5.249 RESID 19 (A): 3.677 1.419 ----- ----- ----- 2.816 RESID 20 (H): 3.460 3.391 ----- ----- ----- 4.676 RESID 21 (Q): 4.640 -0.603 ----- ----- ----- 2.527 RESID 22 (K): -3.028 0.155 ----- ----- ----- 0.336 RESID 23 (A): -0.826 -0.138 ----- ----- ----- -0.102 RESID 24 (V): -0.068 -0.734 ----- ----- ----- 1.093 RESID 25 (P): ----- 0.012 ----- ----- ----- ----- RESID 26 (D): 2.172 -0.268 ----- ----- ----- -1.160 RESID 27 (C): 5.407 -1.965 ----- ----- ----- -0.708 RESID 28 (K): -4.332 1.641 ----- ----- ----- -0.354 RESID 29 (K): 1.263 -0.625 ----- ----- ----- -0.691 RESID 30 (C): -2.987 -0.120 ----- ----- ----- -1.023 RESID 31 (H): 0.648 5.554 ----- ----- ----- 3.419 RESID 32 (E): 5.707 0.983 ----- ----- ----- 2.114 RESID 33 (K): -2.873 0.947 ----- ----- ----- 1.562 RESID 34 (G): 0.221 ----- ----- ----- ----- 0.935 RESID 35 (P): ----- 2.418 ----- ----- ----- ----- RESID 37 (K): -0.542 -1.256 ----- ----- ----- -0.563 RESID 38 (I): 3.021 1.113 ----- ----- ----- 1.176 RESID 39 (E): 3.682 -0.306 ----- ----- ----- 0.652 RESID 40 (G): 0.855 ----- ----- ----- ----- 0.178 RESID 41 (F): -2.379 -0.584 ----- ----- ----- -0.126 RESID 42 (G): ----- ----- ----- ----- ----- -2.988 RESID 43 (K): 1.401 -4.160 ----- ----- ----- -1.384 RESID 44 (E): 0.269 1.927 ----- ----- ----- 0.629 RESID 45 (M): 0.200 0.103 ----- ----- ----- 0.713 RESID 46 (A): 0.302 -1.734 ----- ----- ----- -0.458 RESID 47 (H): 3.046 3.933 ----- ----- ----- 4.046 RESID 48 (G): 3.991 ----- ----- ----- ----- 0.705 RESID 49 (K): 6.270 -1.083 ----- ----- ----- 1.170 RESID 50 (G): -1.752 ----- ----- ----- ----- -0.141 RESID 51 (C): ----- -6.189 ----- ----- ----- -2.916 RESID 52 (K): 0.115 0.737 ----- ----- ----- -0.112 RESID 53 (G): -4.368 ----- ----- ----- ----- 1.146 RESID 54 (C): -2.812 0.486 ----- ----- ----- -1.917 RESID 55 (H): -0.127 4.167 ----- ----- ----- 2.034 RESID 56 (E): 1.105 0.709 ----- ----- ----- 1.844 RESID 57 (E): 3.381 -0.019 ----- ----- ----- 0.175 RESID 58 (M): -2.533 0.028 ----- ----- ----- 0.906 RESID 59 (K): 1.369 0.224 ----- ----- ----- 0.113 RESID 60 (K): 0.661 -0.698 ----- ----- ----- 0.698 RESID 61 (G): -6.804 ----- ----- ----- ----- -2.160 RESID 62 (P): ----- -0.178 ----- ----- ----- ----- RESID 63 (T): -0.449 0.524 ----- ----- ----- 0.652 RESID 64 (K): 1.618 -0.264 ----- ----- ----- 0.225 RESID 65 (C): -6.190 -5.768 ----- ----- ----- -2.168 RESID 66 (G): -5.683 ----- ----- ----- ----- -0.421 RESID 67 (E): -2.974 -0.251 ----- ----- ----- -1.331 RESID 68 (C): -3.721 1.081 ----- ----- ----- -1.679 RESID 69 (H): 3.308 5.092 ----- ----- ----- 2.883 RESID 70 (K): 5.855 1.141 ----- ----- ----- 2.094 DATA CS_STAT_INFO N RMS: 3.920 ppm Count: 62 Average Difference: -1.091 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 2.163 ppm Count: 78 Average Difference: -0.390 +/- 2.141 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: 1.845 ppm Count: 64 Average Difference: -0.776 +/- 1.687 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 117.840 6.527 RESID 2 (D): HA 7.247 7.247 4.712 2.535 RESID 2 (D): H 10.343 10.343 8.271 2.072 RESID 3 (D): N 120.501 120.501 121.204 -0.703 RESID 3 (D): HA 7.279 7.279 4.967 2.312 RESID 3 (D): H 9.546 9.546 8.127 1.419 RESID 4 (I): N 123.994 123.994 127.411 -3.417 RESID 4 (I): HA 5.099 5.099 4.328 0.771 RESID 4 (I): H 10.258 10.258 8.684 1.574 RESID 5 (V): N 129.474 129.474 127.880 1.594 RESID 5 (V): HA 4.932 4.932 4.583 0.349 RESID 5 (V): H 9.384 9.384 8.692 0.692 RESID 6 (L): N 132.431 132.431 129.834 2.597 RESID 6 (L): HA 4.542 4.542 4.424 0.118 RESID 6 (L): H 9.655 9.655 8.150 1.505 RESID 7 (K): N 124.598 124.598 123.668 0.930 RESID 7 (K): HA 4.947 4.947 3.982 0.965 RESID 7 (K): H 8.556 8.556 8.139 0.417 RESID 8 (A): N 124.683 124.683 127.083 -2.400 RESID 8 (A): HA 4.782 4.782 4.652 0.130 RESID 8 (A): H 10.136 10.136 8.467 1.669 RESID 9 (K): N 125.212 125.212 121.642 3.570 RESID 9 (K): HA 4.337 4.337 4.232 0.105 RESID 9 (K): H 10.009 10.009 8.631 1.378 RESID 10 (N): N 114.864 114.864 117.341 -2.477 RESID 10 (N): HA 5.107 5.107 4.776 0.331 RESID 10 (N): H 9.692 9.692 7.787 1.905 RESID 11 (G): N 113.592 113.592 110.346 3.246 RESID 11 (G): H 9.484 9.484 8.072 1.412 RESID 12 (D): N 133.500 133.500 122.941 10.559 RESID 12 (D): HA 6.986 6.986 4.768 2.218 RESID 12 (D): H 10.354 10.354 8.180 2.174 RESID 13 (V): N 122.888 122.888 118.222 4.666 RESID 13 (V): HA 6.764 6.764 4.990 1.774 RESID 13 (V): H 10.729 10.729 8.236 2.493 RESID 14 (K): N 130.045 130.045 125.737 4.308 RESID 14 (K): HA 5.074 5.074 4.661 0.413 RESID 14 (K): H 9.987 9.987 8.360 1.627 RESID 15 (F): N 126.228 126.228 126.008 0.220 RESID 15 (F): HA 5.815 5.815 5.004 0.811 RESID 15 (F): H 9.869 9.869 8.018 1.851 RESID 16 (P): HA 7.385 7.385 4.718 2.667 RESID 17 (H): N 138.291 138.291 126.783 11.508 RESID 17 (H): HA 8.377 8.377 3.639 4.738 RESID 17 (H): H 11.607 11.607 8.034 3.573 RESID 18 (K): N 126.220 126.220 120.312 5.908 RESID 18 (K): HA 7.447 7.447 4.218 3.229 RESID 18 (K): H 12.968 12.968 7.778 5.190 RESID 19 (A): N 124.418 124.418 121.024 3.394 RESID 19 (A): HA 5.578 5.578 4.141 1.437 RESID 19 (A): H 10.987 10.987 8.425 2.562 RESID 20 (H): N 118.446 118.446 115.143 3.303 RESID 20 (H): HA 7.924 7.924 4.563 3.361 RESID 20 (H): H 12.109 12.109 8.118 3.991 RESID 21 (Q): N 121.637 121.637 118.326 3.311 RESID 21 (Q): HA 3.756 3.756 4.285 -0.529 RESID 21 (Q): H 9.883 9.883 7.647 2.236 RESID 22 (K): N 117.108 117.108 117.340 -0.232 RESID 22 (K): HA 4.448 4.448 4.412 0.036 RESID 22 (K): H 8.086 8.086 7.644 0.442 RESID 23 (A): N 119.728 119.728 121.651 -1.923 RESID 23 (A): HA 4.376 4.376 4.455 -0.079 RESID 23 (A): H 8.047 8.047 7.976 0.071 RESID 24 (V): N 118.949 118.949 119.914 -0.965 RESID 24 (V): HA 3.824 3.824 4.426 -0.602 RESID 24 (V): H 8.394 8.394 7.665 0.729 RESID 25 (P): HA 4.223 4.223 4.202 0.021 RESID 26 (D): N 118.341 118.341 117.191 1.150 RESID 26 (D): HA 4.399 4.399 4.770 -0.371 RESID 26 (D): H 7.169 7.169 7.939 -0.770 RESID 27 (C): N 124.578 124.578 123.365 1.213 RESID 27 (C): HA 2.046 2.046 4.098 -2.052 RESID 27 (C): H 7.468 7.468 8.422 -0.954 RESID 28 (K): N 115.097 115.097 119.835 -4.738 RESID 28 (K): HA 5.514 5.514 4.128 1.386 RESID 28 (K): H 8.329 8.329 8.153 0.176 RESID 29 (K): N 118.552 118.552 118.838 -0.286 RESID 29 (K): HA 3.787 3.787 3.987 -0.200 RESID 29 (K): H 7.449 7.449 8.289 -0.840 RESID 30 (C): N 111.091 111.091 113.552 -2.461 RESID 30 (C): HA 4.399 4.399 4.392 0.007 RESID 30 (C): H 6.636 6.636 7.726 -1.090 RESID 31 (H): N 122.497 122.497 119.156 3.341 RESID 31 (H): HA 10.231 10.231 4.797 5.434 RESID 31 (H): H 11.948 11.948 7.761 4.187 RESID 32 (E): N 128.508 128.508 122.849 5.659 RESID 32 (E): HA 5.147 5.147 4.275 0.872 RESID 32 (E): H 10.401 10.401 8.226 2.175 RESID 33 (K): N 117.199 117.199 119.534 -2.335 RESID 33 (K): HA 5.304 5.304 4.354 0.950 RESID 33 (K): H 10.277 10.277 8.724 1.553 RESID 34 (G): N 109.000 109.000 109.239 -0.239 RESID 34 (G): H 8.997 8.997 7.858 1.139 RESID 35 (P): HA 6.237 6.237 3.676 2.561 RESID 37 (K): N 118.406 118.406 118.764 -0.358 RESID 37 (K): HA 2.806 2.806 4.025 -1.219 RESID 37 (K): H 7.501 7.501 8.167 -0.666 RESID 38 (I): N 128.016 128.016 126.962 1.054 RESID 38 (I): HA 5.325 5.325 4.233 1.092 RESID 38 (I): H 9.561 9.561 8.516 1.045 RESID 39 (E): N 131.257 131.257 125.743 5.514 RESID 39 (E): HA 4.048 4.048 4.016 0.032 RESID 39 (E): H 9.317 9.317 8.667 0.650 RESID 40 (G): N 112.897 112.897 108.704 4.193 RESID 40 (G): H 8.977 8.977 8.305 0.672 RESID 41 (F): N 121.371 121.371 124.561 -3.190 RESID 41 (F): HA 3.541 3.541 4.214 -0.673 RESID 41 (F): H 7.595 7.595 7.747 -0.152 RESID 42 (G): H 4.698 4.698 7.301 -2.603 RESID 43 (K): N 121.161 121.161 121.153 0.008 RESID 43 (K): HA -0.118 -0.118 3.950 -4.068 RESID 43 (K): H 7.221 7.221 8.565 -1.344 RESID 44 (E): N 117.347 117.347 117.962 -0.615 RESID 44 (E): HA 6.128 6.128 4.017 2.111 RESID 44 (E): H 8.811 8.811 8.781 0.030 RESID 45 (M): N 119.032 119.032 117.847 1.185 RESID 45 (M): HA 4.195 4.195 4.079 0.116 RESID 45 (M): H 8.202 8.202 7.072 1.130 RESID 46 (A): N 120.454 120.454 121.801 -1.347 RESID 46 (A): HA 1.728 1.728 3.770 -2.042 RESID 46 (A): H 7.585 7.585 7.434 0.151 RESID 47 (H): N 118.598 118.598 115.652 2.946 RESID 47 (H): HA 8.274 8.274 4.221 4.053 RESID 47 (H): H 11.691 11.691 7.619 4.072 RESID 48 (G): N 112.155 112.155 106.793 5.362 RESID 48 (G): H 8.572 8.572 7.257 1.315 RESID 49 (K): N 126.044 126.044 120.447 5.597 RESID 49 (K): HA 3.317 3.317 4.334 -1.017 RESID 49 (K): H 9.177 9.177 8.363 0.814 RESID 50 (G): N 104.401 104.401 105.555 -1.154 RESID 50 (G): H 7.684 7.684 7.451 0.233 RESID 51 (C): HA -1.919 -1.919 4.104 -6.023 RESID 51 (C): H 4.993 4.993 8.113 -3.120 RESID 52 (K): N 121.643 121.643 122.402 -0.759 RESID 52 (K): HA 5.545 5.545 4.483 1.062 RESID 52 (K): H 7.729 7.729 8.031 -0.302 RESID 53 (G): N 104.830 104.830 108.516 -3.686 RESID 53 (G): H 9.306 9.306 8.713 0.593 RESID 54 (C): N 118.874 118.874 121.252 -2.378 RESID 54 (C): HA 4.415 4.415 3.964 0.451 RESID 54 (C): H 6.172 6.172 8.275 -2.103 RESID 55 (H): N 119.047 119.047 118.618 0.429 RESID 55 (H): HA 8.557 8.557 4.431 4.126 RESID 55 (H): H 10.083 10.083 7.813 2.270 RESID 56 (E): N 119.125 119.125 117.953 1.172 RESID 56 (E): HA 4.780 4.780 4.118 0.662 RESID 56 (E): H 9.871 9.871 8.342 1.529 RESID 57 (E): N 120.962 120.962 118.827 2.135 RESID 57 (E): HA 4.301 4.301 4.295 0.006 RESID 57 (E): H 8.337 8.337 8.151 0.186 RESID 58 (M): N 114.871 114.871 118.238 -3.367 RESID 58 (M): HA 4.270 4.270 4.240 0.030 RESID 58 (M): H 9.289 9.289 8.528 0.761 RESID 59 (K): N 115.252 115.252 114.359 0.893 RESID 59 (K): HA 4.191 4.191 4.030 0.161 RESID 59 (K): H 8.157 8.157 8.015 0.142 RESID 60 (K): N 118.225 118.225 117.538 0.687 RESID 60 (K): HA 3.865 3.865 4.558 -0.693 RESID 60 (K): H 8.245 8.245 7.501 0.744 RESID 61 (G): N 102.395 102.395 109.356 -6.961 RESID 61 (G): H 6.115 6.115 8.269 -2.154 RESID 62 (P): HA 4.514 4.514 4.796 -0.282 RESID 63 (T): N 111.336 111.336 109.684 1.652 RESID 63 (T): HA 4.951 4.951 4.485 0.466 RESID 63 (T): H 8.757 8.757 8.303 0.454 RESID 64 (K): N 123.633 123.633 122.446 1.187 RESID 64 (K): HA 4.001 4.001 4.238 -0.237 RESID 64 (K): H 8.034 8.034 7.830 0.204 RESID 65 (C): N 116.426 116.426 119.809 -3.383 RESID 65 (C): HA -1.385 -1.385 4.421 -5.806 RESID 65 (C): H 6.648 6.648 8.787 -2.139 RESID 66 (G): N 102.751 102.751 109.352 -6.601 RESID 66 (G): H 8.344 8.344 8.664 -0.320 RESID 67 (E): N 115.893 115.893 118.820 -2.927 RESID 67 (E): HA 4.141 4.141 4.418 -0.277 RESID 67 (E): H 6.998 6.998 8.341 -1.343 RESID 68 (C): N 113.306 113.306 116.931 -3.625 RESID 68 (C): HA 5.542 5.542 4.486 1.056 RESID 68 (C): H 6.644 6.644 8.529 -1.885 RESID 69 (H): N 121.421 121.421 119.749 1.672 RESID 69 (H): HA 10.514 10.514 5.535 4.979 RESID 69 (H): H 11.614 11.614 8.752 2.862 RESID 70 (K): N 127.268 127.268 123.870 3.398 RESID 70 (K): HA 5.834 5.834 4.773 1.061 RESID 70 (K): H 10.287 10.287 8.239 2.048 N HA C CA CB H RESID 3 (D): -0.703 2.312 ----- ----- ----- 1.419 RESID 4 (I): -3.417 0.771 ----- ----- ----- 1.574 RESID 5 (V): 1.594 0.349 ----- ----- ----- 0.692 RESID 6 (L): 2.597 0.118 ----- ----- ----- 1.505 RESID 7 (K): 0.930 0.965 ----- ----- ----- 0.417 RESID 8 (A): -2.400 0.130 ----- ----- ----- 1.669 RESID 9 (K): 3.570 0.105 ----- ----- ----- 1.378 RESID 10 (N): -2.477 0.331 ----- ----- ----- 1.905 RESID 11 (G): 3.246 ----- ----- ----- ----- 1.412 RESID 12 (D): 10.559 2.218 ----- ----- ----- 2.174 RESID 13 (V): 4.666 1.774 ----- ----- ----- 2.493 RESID 14 (K): 4.308 0.413 ----- ----- ----- 1.627 RESID 15 (F): 0.220 0.811 ----- ----- ----- 1.851 RESID 16 (P): ----- 2.667 ----- ----- ----- ----- RESID 17 (H): 11.508 4.738 ----- ----- ----- 3.573 RESID 18 (K): 5.908 3.229 ----- ----- ----- 5.190 RESID 19 (A): 3.394 1.437 ----- ----- ----- 2.562 RESID 20 (H): 3.303 3.361 ----- ----- ----- 3.991 RESID 21 (Q): 3.311 -0.529 ----- ----- ----- 2.236 RESID 22 (K): -0.232 0.036 ----- ----- ----- 0.442 RESID 23 (A): -1.923 -0.079 ----- ----- ----- 0.071 RESID 24 (V): -0.965 -0.602 ----- ----- ----- 0.729 RESID 25 (P): ----- 0.021 ----- ----- ----- ----- RESID 26 (D): 1.150 -0.371 ----- ----- ----- -0.770 RESID 27 (C): 1.213 -2.052 ----- ----- ----- -0.954 RESID 28 (K): -4.738 1.386 ----- ----- ----- 0.176 RESID 29 (K): -0.286 -0.200 ----- ----- ----- -0.840 RESID 30 (C): -2.461 0.007 ----- ----- ----- -1.090 RESID 31 (H): 3.341 5.434 ----- ----- ----- 4.187 RESID 32 (E): 5.659 0.872 ----- ----- ----- 2.175 RESID 33 (K): -2.335 0.950 ----- ----- ----- 1.553 RESID 34 (G): -0.239 ----- ----- ----- ----- 1.139 RESID 35 (P): ----- 2.561 ----- ----- ----- ----- RESID 37 (K): -0.358 -1.219 ----- ----- ----- -0.666 RESID 38 (I): 1.054 1.092 ----- ----- ----- 1.045 RESID 39 (E): 5.514 0.032 ----- ----- ----- 0.650 RESID 40 (G): 4.193 ----- ----- ----- ----- 0.672 RESID 41 (F): -3.190 -0.673 ----- ----- ----- -0.152 RESID 42 (G): ----- ----- ----- ----- ----- -2.603 RESID 43 (K): 0.008 -4.068 ----- ----- ----- -1.344 RESID 44 (E): -0.615 2.111 ----- ----- ----- 0.030 RESID 45 (M): 1.185 0.116 ----- ----- ----- 1.130 RESID 46 (A): -1.347 -2.042 ----- ----- ----- 0.151 RESID 47 (H): 2.946 4.053 ----- ----- ----- 4.072 RESID 48 (G): 5.362 ----- ----- ----- ----- 1.315 RESID 49 (K): 5.597 -1.017 ----- ----- ----- 0.814 RESID 50 (G): -1.154 ----- ----- ----- ----- 0.233 RESID 51 (C): ----- -6.023 ----- ----- ----- -3.120 RESID 52 (K): -0.759 1.062 ----- ----- ----- -0.302 RESID 53 (G): -3.686 ----- ----- ----- ----- 0.593 RESID 54 (C): -2.378 0.451 ----- ----- ----- -2.103 RESID 55 (H): 0.429 4.126 ----- ----- ----- 2.270 RESID 56 (E): 1.172 0.662 ----- ----- ----- 1.529 RESID 57 (E): 2.135 0.006 ----- ----- ----- 0.186 RESID 58 (M): -3.367 0.030 ----- ----- ----- 0.761 RESID 59 (K): 0.893 0.161 ----- ----- ----- 0.142 RESID 60 (K): 0.687 -0.693 ----- ----- ----- 0.744 RESID 61 (G): -6.961 ----- ----- ----- ----- -2.154 RESID 62 (P): ----- -0.282 ----- ----- ----- ----- RESID 63 (T): 1.652 0.466 ----- ----- ----- 0.454 RESID 64 (K): 1.187 -0.237 ----- ----- ----- 0.204 RESID 65 (C): -3.383 -5.806 ----- ----- ----- -2.139 RESID 66 (G): -6.601 ----- ----- ----- ----- -0.320 RESID 67 (E): -2.927 -0.277 ----- ----- ----- -1.343 RESID 68 (C): -3.625 1.056 ----- ----- ----- -1.885 RESID 69 (H): 1.672 4.979 ----- ----- ----- 2.862 RESID 70 (K): 3.398 1.061 ----- ----- ----- 2.048 DATA CS_STAT_INFO N RMS: 3.709 ppm Count: 62 Average Difference: -0.864 +/- 3.636 ppm DATA CS_STAT_INFO HA RMS: 2.158 ppm Count: 78 Average Difference: -0.376 +/- 2.139 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: 1.847 ppm Count: 64 Average Difference: -0.786 +/- 1.684 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 119.187 5.180 RESID 2 (D): HA 7.247 7.247 4.416 2.831 RESID 2 (D): H 10.343 10.343 8.333 2.010 RESID 3 (D): N 120.501 120.501 119.182 1.319 RESID 3 (D): HA 7.279 7.279 4.891 2.388 RESID 3 (D): H 9.546 9.546 7.991 1.555 RESID 4 (I): N 123.994 123.994 126.803 -2.809 RESID 4 (I): HA 5.099 5.099 4.354 0.745 RESID 4 (I): H 10.258 10.258 9.101 1.157 RESID 5 (V): N 129.474 129.474 127.989 1.485 RESID 5 (V): HA 4.932 4.932 4.550 0.382 RESID 5 (V): H 9.384 9.384 8.726 0.658 RESID 6 (L): N 132.431 132.431 129.820 2.611 RESID 6 (L): HA 4.542 4.542 4.471 0.071 RESID 6 (L): H 9.655 9.655 8.094 1.561 RESID 7 (K): N 124.598 124.598 123.800 0.798 RESID 7 (K): HA 4.947 4.947 4.043 0.904 RESID 7 (K): H 8.556 8.556 7.799 0.757 RESID 8 (A): N 124.683 124.683 126.111 -1.428 RESID 8 (A): HA 4.782 4.782 4.606 0.175 RESID 8 (A): H 10.136 10.136 7.970 2.166 RESID 9 (K): N 125.212 125.212 121.217 3.995 RESID 9 (K): HA 4.337 4.337 4.304 0.033 RESID 9 (K): H 10.009 10.009 8.426 1.583 RESID 10 (N): N 114.864 114.864 116.935 -2.071 RESID 10 (N): HA 5.107 5.107 4.686 0.421 RESID 10 (N): H 9.692 9.692 7.629 2.063 RESID 11 (G): N 113.592 113.592 109.067 4.525 RESID 11 (G): H 9.484 9.484 7.991 1.493 RESID 12 (D): N 133.500 133.500 121.744 11.756 RESID 12 (D): HA 6.986 6.986 4.724 2.262 RESID 12 (D): H 10.354 10.354 8.531 1.823 RESID 13 (V): N 122.888 122.888 117.643 5.245 RESID 13 (V): HA 6.764 6.764 4.906 1.858 RESID 13 (V): H 10.729 10.729 8.107 2.622 RESID 14 (K): N 130.045 130.045 125.481 4.564 RESID 14 (K): HA 5.074 5.074 4.718 0.356 RESID 14 (K): H 9.987 9.987 8.325 1.662 RESID 15 (F): N 126.228 126.228 125.450 0.778 RESID 15 (F): HA 5.815 5.815 4.995 0.820 RESID 15 (F): H 9.869 9.869 8.163 1.706 RESID 16 (P): HA 7.385 7.385 4.651 2.734 RESID 17 (H): N 138.291 138.291 126.743 11.548 RESID 17 (H): HA 8.377 8.377 3.920 4.457 RESID 17 (H): H 11.607 11.607 8.824 2.783 RESID 18 (K): N 126.220 126.220 119.765 6.455 RESID 18 (K): HA 7.447 7.447 4.028 3.419 RESID 18 (K): H 12.968 12.968 7.831 5.137 RESID 19 (A): N 124.418 124.418 121.013 3.405 RESID 19 (A): HA 5.578 5.578 4.212 1.366 RESID 19 (A): H 10.987 10.987 8.254 2.733 RESID 20 (H): N 118.446 118.446 116.368 2.078 RESID 20 (H): HA 7.924 7.924 4.495 3.429 RESID 20 (H): H 12.109 12.109 8.064 4.045 RESID 21 (Q): N 121.637 121.637 116.077 5.560 RESID 21 (Q): HA 3.756 3.756 4.354 -0.598 RESID 21 (Q): H 9.883 9.883 7.688 2.195 RESID 22 (K): N 117.108 117.108 118.856 -1.748 RESID 22 (K): HA 4.448 4.448 4.428 0.020 RESID 22 (K): H 8.086 8.086 7.496 0.590 RESID 23 (A): N 119.728 119.728 121.640 -1.912 RESID 23 (A): HA 4.376 4.376 4.514 -0.138 RESID 23 (A): H 8.047 8.047 8.056 -0.009 RESID 24 (V): N 118.949 118.949 119.330 -0.381 RESID 24 (V): HA 3.824 3.824 4.453 -0.629 RESID 24 (V): H 8.394 8.394 7.670 0.724 RESID 25 (P): HA 4.223 4.223 4.191 0.032 RESID 26 (D): N 118.341 118.341 117.170 1.171 RESID 26 (D): HA 4.399 4.399 4.616 -0.217 RESID 26 (D): H 7.169 7.169 7.855 -0.686 RESID 27 (C): N 124.578 124.578 124.822 -0.244 RESID 27 (C): HA 2.046 2.046 4.296 -2.250 RESID 27 (C): H 7.468 7.468 8.682 -1.214 RESID 28 (K): N 115.097 115.097 116.523 -1.426 RESID 28 (K): HA 5.514 5.514 4.023 1.491 RESID 28 (K): H 8.329 8.329 8.678 -0.349 RESID 29 (K): N 118.552 118.552 118.911 -0.359 RESID 29 (K): HA 3.787 3.787 4.165 -0.378 RESID 29 (K): H 7.449 7.449 8.256 -0.807 RESID 30 (C): N 111.091 111.091 116.108 -5.017 RESID 30 (C): HA 4.399 4.399 4.541 -0.142 RESID 30 (C): H 6.636 6.636 8.334 -1.698 RESID 31 (H): N 122.497 122.497 118.390 4.107 RESID 31 (H): HA 10.231 10.231 4.406 5.825 RESID 31 (H): H 11.948 11.948 8.322 3.626 RESID 32 (E): N 128.508 128.508 116.323 12.185 RESID 32 (E): HA 5.147 5.147 4.211 0.936 RESID 32 (E): H 10.401 10.401 8.520 1.881 RESID 33 (K): N 117.199 117.199 118.015 -0.816 RESID 33 (K): HA 5.304 5.304 4.472 0.832 RESID 33 (K): H 10.277 10.277 7.735 2.542 RESID 34 (G): N 109.000 109.000 109.814 -0.814 RESID 34 (G): H 8.997 8.997 8.037 0.960 RESID 35 (P): HA 6.237 6.237 3.927 2.310 RESID 37 (K): N 118.406 118.406 119.902 -1.496 RESID 37 (K): HA 2.806 2.806 4.260 -1.454 RESID 37 (K): H 7.501 7.501 8.180 -0.679 RESID 38 (I): N 128.016 128.016 123.123 4.893 RESID 38 (I): HA 5.325 5.325 4.297 1.028 RESID 38 (I): H 9.561 9.561 8.301 1.260 RESID 39 (E): N 131.257 131.257 126.180 5.077 RESID 39 (E): HA 4.048 4.048 4.084 -0.036 RESID 39 (E): H 9.317 9.317 8.846 0.471 RESID 40 (G): N 112.897 112.897 112.038 0.859 RESID 40 (G): H 8.977 8.977 8.642 0.335 RESID 41 (F): N 121.371 121.371 125.391 -4.020 RESID 41 (F): HA 3.541 3.541 4.210 -0.669 RESID 41 (F): H 7.595 7.595 7.877 -0.282 RESID 42 (G): H 4.698 4.698 7.528 -2.830 RESID 43 (K): N 121.161 121.161 120.067 1.094 RESID 43 (K): HA -0.118 -0.118 4.082 -4.200 RESID 43 (K): H 7.221 7.221 8.496 -1.275 RESID 44 (E): N 117.347 117.347 119.817 -2.470 RESID 44 (E): HA 6.128 6.128 4.085 2.043 RESID 44 (E): H 8.811 8.811 8.610 0.201 RESID 45 (M): N 119.032 119.032 115.683 3.349 RESID 45 (M): HA 4.195 4.195 4.047 0.148 RESID 45 (M): H 8.202 8.202 7.731 0.471 RESID 46 (A): N 120.454 120.454 121.449 -0.995 RESID 46 (A): HA 1.728 1.728 3.778 -2.050 RESID 46 (A): H 7.585 7.585 7.091 0.494 RESID 47 (H): N 118.598 118.598 114.608 3.990 RESID 47 (H): HA 8.274 8.274 4.299 3.975 RESID 47 (H): H 11.691 11.691 7.663 4.028 RESID 48 (G): N 112.155 112.155 106.823 5.332 RESID 48 (G): H 8.572 8.572 7.537 1.035 RESID 49 (K): N 126.044 126.044 121.037 5.007 RESID 49 (K): HA 3.317 3.317 4.357 -1.040 RESID 49 (K): H 9.177 9.177 8.390 0.787 RESID 50 (G): N 104.401 104.401 104.936 -0.535 RESID 50 (G): H 7.684 7.684 7.467 0.217 RESID 51 (C): HA -1.919 -1.919 4.248 -6.167 RESID 51 (C): H 4.993 4.993 8.013 -3.020 RESID 52 (K): N 121.643 121.643 122.377 -0.734 RESID 52 (K): HA 5.545 5.545 4.757 0.788 RESID 52 (K): H 7.729 7.729 8.030 -0.301 RESID 53 (G): N 104.830 104.830 108.866 -4.036 RESID 53 (G): H 9.306 9.306 8.825 0.481 RESID 54 (C): N 118.874 118.874 121.555 -2.681 RESID 54 (C): HA 4.415 4.415 4.050 0.365 RESID 54 (C): H 6.172 6.172 8.282 -2.110 RESID 55 (H): N 119.047 119.047 119.400 -0.353 RESID 55 (H): HA 8.557 8.557 4.362 4.195 RESID 55 (H): H 10.083 10.083 7.557 2.526 RESID 56 (E): N 119.125 119.125 118.578 0.547 RESID 56 (E): HA 4.780 4.780 4.061 0.719 RESID 56 (E): H 9.871 9.871 8.314 1.557 RESID 57 (E): N 120.962 120.962 118.204 2.758 RESID 57 (E): HA 4.301 4.301 4.275 0.026 RESID 57 (E): H 8.337 8.337 8.255 0.082 RESID 58 (M): N 114.871 114.871 118.477 -3.606 RESID 58 (M): HA 4.270 4.270 4.282 -0.012 RESID 58 (M): H 9.289 9.289 8.444 0.845 RESID 59 (K): N 115.252 115.252 116.277 -1.025 RESID 59 (K): HA 4.191 4.191 4.003 0.188 RESID 59 (K): H 8.157 8.157 8.308 -0.151 RESID 60 (K): N 118.225 118.225 117.326 0.899 RESID 60 (K): HA 3.865 3.865 4.554 -0.689 RESID 60 (K): H 8.245 8.245 7.552 0.693 RESID 61 (G): N 102.395 102.395 110.020 -7.625 RESID 61 (G): H 6.115 6.115 8.264 -2.149 RESID 62 (P): HA 4.514 4.514 4.750 -0.236 RESID 63 (T): N 111.336 111.336 109.767 1.569 RESID 63 (T): HA 4.951 4.951 4.445 0.506 RESID 63 (T): H 8.757 8.757 8.212 0.545 RESID 64 (K): N 123.633 123.633 122.702 0.931 RESID 64 (K): HA 4.001 4.001 4.269 -0.268 RESID 64 (K): H 8.034 8.034 7.901 0.133 RESID 65 (C): N 116.426 116.426 119.143 -2.717 RESID 65 (C): HA -1.385 -1.385 4.401 -5.786 RESID 65 (C): H 6.648 6.648 8.732 -2.084 RESID 66 (G): N 102.751 102.751 108.709 -5.958 RESID 66 (G): H 8.344 8.344 8.706 -0.362 RESID 67 (E): N 115.893 115.893 118.261 -2.368 RESID 67 (E): HA 4.141 4.141 4.409 -0.268 RESID 67 (E): H 6.998 6.998 8.203 -1.205 RESID 68 (C): N 113.306 113.306 116.865 -3.559 RESID 68 (C): HA 5.542 5.542 4.534 1.008 RESID 68 (C): H 6.644 6.644 8.508 -1.864 RESID 69 (H): N 121.421 121.421 118.436 2.985 RESID 69 (H): HA 10.514 10.514 5.397 5.117 RESID 69 (H): H 11.614 11.614 8.722 2.892 RESID 70 (K): N 127.268 127.268 121.724 5.544 RESID 70 (K): HA 5.834 5.834 4.678 1.156 RESID 70 (K): H 10.287 10.287 8.036 2.251 N HA C CA CB H RESID 3 (D): 1.319 2.388 ----- ----- ----- 1.555 RESID 4 (I): -2.809 0.745 ----- ----- ----- 1.157 RESID 5 (V): 1.485 0.382 ----- ----- ----- 0.658 RESID 6 (L): 2.611 0.071 ----- ----- ----- 1.561 RESID 7 (K): 0.798 0.904 ----- ----- ----- 0.757 RESID 8 (A): -1.428 0.175 ----- ----- ----- 2.166 RESID 9 (K): 3.995 0.033 ----- ----- ----- 1.583 RESID 10 (N): -2.071 0.421 ----- ----- ----- 2.063 RESID 11 (G): 4.525 ----- ----- ----- ----- 1.493 RESID 12 (D): 11.756 2.262 ----- ----- ----- 1.823 RESID 13 (V): 5.245 1.858 ----- ----- ----- 2.622 RESID 14 (K): 4.564 0.356 ----- ----- ----- 1.662 RESID 15 (F): 0.778 0.820 ----- ----- ----- 1.706 RESID 16 (P): ----- 2.734 ----- ----- ----- ----- RESID 17 (H): 11.548 4.457 ----- ----- ----- 2.783 RESID 18 (K): 6.455 3.419 ----- ----- ----- 5.137 RESID 19 (A): 3.405 1.366 ----- ----- ----- 2.733 RESID 20 (H): 2.078 3.429 ----- ----- ----- 4.045 RESID 21 (Q): 5.560 -0.598 ----- ----- ----- 2.195 RESID 22 (K): -1.748 0.020 ----- ----- ----- 0.590 RESID 23 (A): -1.912 -0.138 ----- ----- ----- -0.009 RESID 24 (V): -0.381 -0.629 ----- ----- ----- 0.724 RESID 25 (P): ----- 0.032 ----- ----- ----- ----- RESID 26 (D): 1.171 -0.217 ----- ----- ----- -0.686 RESID 27 (C): -0.244 -2.250 ----- ----- ----- -1.214 RESID 28 (K): -1.426 1.491 ----- ----- ----- -0.349 RESID 29 (K): -0.359 -0.378 ----- ----- ----- -0.807 RESID 30 (C): -5.017 -0.142 ----- ----- ----- -1.698 RESID 31 (H): 4.107 5.825 ----- ----- ----- 3.626 RESID 32 (E): 12.185 0.936 ----- ----- ----- 1.881 RESID 33 (K): -0.816 0.832 ----- ----- ----- 2.542 RESID 34 (G): -0.814 ----- ----- ----- ----- 0.960 RESID 35 (P): ----- 2.310 ----- ----- ----- ----- RESID 37 (K): -1.496 -1.454 ----- ----- ----- -0.679 RESID 38 (I): 4.893 1.028 ----- ----- ----- 1.260 RESID 39 (E): 5.077 -0.036 ----- ----- ----- 0.471 RESID 40 (G): 0.859 ----- ----- ----- ----- 0.335 RESID 41 (F): -4.020 -0.669 ----- ----- ----- -0.282 RESID 42 (G): ----- ----- ----- ----- ----- -2.830 RESID 43 (K): 1.094 -4.200 ----- ----- ----- -1.275 RESID 44 (E): -2.470 2.043 ----- ----- ----- 0.201 RESID 45 (M): 3.349 0.148 ----- ----- ----- 0.471 RESID 46 (A): -0.995 -2.050 ----- ----- ----- 0.494 RESID 47 (H): 3.990 3.975 ----- ----- ----- 4.028 RESID 48 (G): 5.332 ----- ----- ----- ----- 1.035 RESID 49 (K): 5.007 -1.040 ----- ----- ----- 0.787 RESID 50 (G): -0.535 ----- ----- ----- ----- 0.217 RESID 51 (C): ----- -6.167 ----- ----- ----- -3.020 RESID 52 (K): -0.734 0.788 ----- ----- ----- -0.301 RESID 53 (G): -4.036 ----- ----- ----- ----- 0.481 RESID 54 (C): -2.681 0.365 ----- ----- ----- -2.110 RESID 55 (H): -0.353 4.195 ----- ----- ----- 2.526 RESID 56 (E): 0.547 0.719 ----- ----- ----- 1.557 RESID 57 (E): 2.758 0.026 ----- ----- ----- 0.082 RESID 58 (M): -3.606 -0.012 ----- ----- ----- 0.845 RESID 59 (K): -1.025 0.188 ----- ----- ----- -0.151 RESID 60 (K): 0.899 -0.689 ----- ----- ----- 0.693 RESID 61 (G): -7.625 ----- ----- ----- ----- -2.149 RESID 62 (P): ----- -0.236 ----- ----- ----- ----- RESID 63 (T): 1.569 0.506 ----- ----- ----- 0.545 RESID 64 (K): 0.931 -0.268 ----- ----- ----- 0.133 RESID 65 (C): -2.717 -5.786 ----- ----- ----- -2.084 RESID 66 (G): -5.958 ----- ----- ----- ----- -0.362 RESID 67 (E): -2.368 -0.268 ----- ----- ----- -1.205 RESID 68 (C): -3.559 1.008 ----- ----- ----- -1.864 RESID 69 (H): 2.985 5.117 ----- ----- ----- 2.892 RESID 70 (K): 5.544 1.156 ----- ----- ----- 2.251 DATA CS_STAT_INFO N RMS: 4.149 ppm Count: 62 Average Difference: -1.135 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 2.191 ppm Count: 78 Average Difference: -0.391 +/- 2.170 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: 1.839 ppm Count: 64 Average Difference: -0.754 +/- 1.690 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 119.600 4.767 RESID 2 (D): HA 7.247 7.247 4.645 2.602 RESID 2 (D): H 10.343 10.343 8.319 2.024 RESID 3 (D): N 120.501 120.501 118.467 2.034 RESID 3 (D): HA 7.279 7.279 4.707 2.572 RESID 3 (D): H 9.546 9.546 7.628 1.918 RESID 4 (I): N 123.994 123.994 124.713 -0.719 RESID 4 (I): HA 5.099 5.099 4.378 0.722 RESID 4 (I): H 10.258 10.258 9.009 1.249 RESID 5 (V): N 129.474 129.474 127.612 1.862 RESID 5 (V): HA 4.932 4.932 4.674 0.258 RESID 5 (V): H 9.384 9.384 8.701 0.683 RESID 6 (L): N 132.431 132.431 129.618 2.813 RESID 6 (L): HA 4.542 4.542 4.607 -0.065 RESID 6 (L): H 9.655 9.655 8.199 1.456 RESID 7 (K): N 124.598 124.598 123.876 0.722 RESID 7 (K): HA 4.947 4.947 4.199 0.748 RESID 7 (K): H 8.556 8.556 8.260 0.296 RESID 8 (A): N 124.683 124.683 126.701 -2.018 RESID 8 (A): HA 4.782 4.782 4.819 -0.037 RESID 8 (A): H 10.136 10.136 8.331 1.805 RESID 9 (K): N 125.212 125.212 119.152 6.060 RESID 9 (K): HA 4.337 4.337 4.170 0.167 RESID 9 (K): H 10.009 10.009 8.528 1.481 RESID 10 (N): N 114.864 114.864 117.327 -2.463 RESID 10 (N): HA 5.107 5.107 4.632 0.475 RESID 10 (N): H 9.692 9.692 7.919 1.773 RESID 11 (G): N 113.592 113.592 107.460 6.132 RESID 11 (G): H 9.484 9.484 7.504 1.980 RESID 12 (D): N 133.500 133.500 122.572 10.928 RESID 12 (D): HA 6.986 6.986 4.905 2.081 RESID 12 (D): H 10.354 10.354 8.523 1.831 RESID 13 (V): N 122.888 122.888 118.697 4.191 RESID 13 (V): HA 6.764 6.764 4.821 1.943 RESID 13 (V): H 10.729 10.729 7.959 2.770 RESID 14 (K): N 130.045 130.045 128.127 1.918 RESID 14 (K): HA 5.074 5.074 4.500 0.574 RESID 14 (K): H 9.987 9.987 8.429 1.558 RESID 15 (F): N 126.228 126.228 127.090 -0.862 RESID 15 (F): HA 5.815 5.815 4.907 0.908 RESID 15 (F): H 9.869 9.869 8.229 1.640 RESID 16 (P): HA 7.385 7.385 4.645 2.740 RESID 17 (H): N 138.291 138.291 127.005 11.286 RESID 17 (H): HA 8.377 8.377 3.719 4.658 RESID 17 (H): H 11.607 11.607 8.079 3.528 RESID 18 (K): N 126.220 126.220 118.817 7.403 RESID 18 (K): HA 7.447 7.447 4.002 3.445 RESID 18 (K): H 12.968 12.968 8.636 4.332 RESID 19 (A): N 124.418 124.418 120.932 3.486 RESID 19 (A): HA 5.578 5.578 4.254 1.324 RESID 19 (A): H 10.987 10.987 7.354 3.633 RESID 20 (H): N 118.446 118.446 115.967 2.479 RESID 20 (H): HA 7.924 7.924 4.470 3.454 RESID 20 (H): H 12.109 12.109 7.787 4.322 RESID 21 (Q): N 121.637 121.637 115.882 5.755 RESID 21 (Q): HA 3.756 3.756 4.188 -0.432 RESID 21 (Q): H 9.883 9.883 7.648 2.235 RESID 22 (K): N 117.108 117.108 117.704 -0.596 RESID 22 (K): HA 4.448 4.448 4.392 0.056 RESID 22 (K): H 8.086 8.086 7.554 0.531 RESID 23 (A): N 119.728 119.728 122.805 -3.077 RESID 23 (A): HA 4.376 4.376 4.223 0.153 RESID 23 (A): H 8.047 8.047 7.448 0.599 RESID 24 (V): N 118.949 118.949 116.846 2.103 RESID 24 (V): HA 3.824 3.824 4.321 -0.497 RESID 24 (V): H 8.394 8.394 7.594 0.800 RESID 25 (P): HA 4.223 4.223 4.188 0.035 RESID 26 (D): N 118.341 118.341 115.784 2.557 RESID 26 (D): HA 4.399 4.399 4.682 -0.283 RESID 26 (D): H 7.169 7.169 8.369 -1.200 RESID 27 (C): N 124.578 124.578 117.822 6.756 RESID 27 (C): HA 2.046 2.046 4.017 -1.971 RESID 27 (C): H 7.468 7.468 7.809 -0.341 RESID 28 (K): N 115.097 115.097 120.392 -5.295 RESID 28 (K): HA 5.514 5.514 3.760 1.754 RESID 28 (K): H 8.329 8.329 8.695 -0.366 RESID 29 (K): N 118.552 118.552 117.880 0.672 RESID 29 (K): HA 3.787 3.787 4.260 -0.473 RESID 29 (K): H 7.449 7.449 8.388 -0.939 RESID 30 (C): N 111.091 111.091 115.251 -4.160 RESID 30 (C): HA 4.399 4.399 4.535 -0.136 RESID 30 (C): H 6.636 6.636 7.728 -1.092 RESID 31 (H): N 122.497 122.497 120.859 1.638 RESID 31 (H): HA 10.231 10.231 4.706 5.525 RESID 31 (H): H 11.948 11.948 8.326 3.622 RESID 32 (E): N 128.508 128.508 120.632 7.876 RESID 32 (E): HA 5.147 5.147 4.112 1.035 RESID 32 (E): H 10.401 10.401 7.710 2.691 RESID 33 (K): N 117.199 117.199 119.112 -1.913 RESID 33 (K): HA 5.304 5.304 4.255 1.049 RESID 33 (K): H 10.277 10.277 8.432 1.845 RESID 34 (G): N 109.000 109.000 103.787 5.213 RESID 34 (G): H 8.997 8.997 7.723 1.274 RESID 35 (P): HA 6.237 6.237 3.706 2.531 RESID 37 (K): N 118.406 118.406 119.258 -0.852 RESID 37 (K): HA 2.806 2.806 4.123 -1.317 RESID 37 (K): H 7.501 7.501 8.172 -0.671 RESID 38 (I): N 128.016 128.016 128.296 -0.280 RESID 38 (I): HA 5.325 5.325 3.921 1.404 RESID 38 (I): H 9.561 9.561 8.728 0.833 RESID 39 (E): N 131.257 131.257 124.724 6.533 RESID 39 (E): HA 4.048 4.048 3.974 0.074 RESID 39 (E): H 9.317 9.317 8.111 1.206 RESID 40 (G): N 112.897 112.897 109.068 3.829 RESID 40 (G): H 8.977 8.977 8.384 0.593 RESID 41 (F): N 121.371 121.371 122.422 -1.051 RESID 41 (F): HA 3.541 3.541 4.202 -0.661 RESID 41 (F): H 7.595 7.595 7.926 -0.331 RESID 42 (G): H 4.698 4.698 7.359 -2.661 RESID 43 (K): N 121.161 121.161 120.412 0.749 RESID 43 (K): HA -0.118 -0.118 3.704 -3.822 RESID 43 (K): H 7.221 7.221 8.349 -1.128 RESID 44 (E): N 117.347 117.347 118.009 -0.662 RESID 44 (E): HA 6.128 6.128 3.975 2.153 RESID 44 (E): H 8.811 8.811 8.727 0.084 RESID 45 (M): N 119.032 119.032 117.489 1.543 RESID 45 (M): HA 4.195 4.195 4.156 0.039 RESID 45 (M): H 8.202 8.202 6.976 1.226 RESID 46 (A): N 120.454 120.454 122.033 -1.579 RESID 46 (A): HA 1.728 1.728 3.947 -2.219 RESID 46 (A): H 7.585 7.585 7.414 0.171 RESID 47 (H): N 118.598 118.598 115.917 2.681 RESID 47 (H): HA 8.274 8.274 4.236 4.038 RESID 47 (H): H 11.691 11.691 7.661 4.030 RESID 48 (G): N 112.155 112.155 106.666 5.489 RESID 48 (G): H 8.572 8.572 7.397 1.175 RESID 49 (K): N 126.044 126.044 120.694 5.350 RESID 49 (K): HA 3.317 3.317 4.312 -0.995 RESID 49 (K): H 9.177 9.177 8.437 0.740 RESID 50 (G): N 104.401 104.401 105.338 -0.937 RESID 50 (G): H 7.684 7.684 7.422 0.262 RESID 51 (C): HA -1.919 -1.919 4.190 -6.109 RESID 51 (C): H 4.993 4.993 8.032 -3.039 RESID 52 (K): N 121.643 121.643 122.514 -0.871 RESID 52 (K): HA 5.545 5.545 4.677 0.868 RESID 52 (K): H 7.729 7.729 7.990 -0.261 RESID 53 (G): N 104.830 104.830 108.564 -3.734 RESID 53 (G): H 9.306 9.306 8.771 0.535 RESID 54 (C): N 118.874 118.874 120.609 -1.735 RESID 54 (C): HA 4.415 4.415 3.973 0.442 RESID 54 (C): H 6.172 6.172 8.380 -2.208 RESID 55 (H): N 119.047 119.047 118.132 0.915 RESID 55 (H): HA 8.557 8.557 4.371 4.186 RESID 55 (H): H 10.083 10.083 7.812 2.271 RESID 56 (E): N 119.125 119.125 117.923 1.202 RESID 56 (E): HA 4.780 4.780 4.113 0.667 RESID 56 (E): H 9.871 9.871 8.293 1.578 RESID 57 (E): N 120.962 120.962 118.287 2.675 RESID 57 (E): HA 4.301 4.301 4.246 0.055 RESID 57 (E): H 8.337 8.337 8.119 0.218 RESID 58 (M): N 114.871 114.871 117.958 -3.087 RESID 58 (M): HA 4.270 4.270 4.300 -0.030 RESID 58 (M): H 9.289 9.289 8.423 0.866 RESID 59 (K): N 115.252 115.252 117.299 -2.047 RESID 59 (K): HA 4.191 4.191 4.020 0.171 RESID 59 (K): H 8.157 8.157 8.115 0.042 RESID 60 (K): N 118.225 118.225 117.314 0.911 RESID 60 (K): HA 3.865 3.865 4.555 -0.690 RESID 60 (K): H 8.245 8.245 7.662 0.583 RESID 61 (G): N 102.395 102.395 109.843 -7.448 RESID 61 (G): H 6.115 6.115 8.184 -2.069 RESID 62 (P): HA 4.514 4.514 4.658 -0.144 RESID 63 (T): N 111.336 111.336 107.945 3.391 RESID 63 (T): HA 4.951 4.951 4.518 0.433 RESID 63 (T): H 8.757 8.757 8.014 0.743 RESID 64 (K): N 123.633 123.633 121.600 2.033 RESID 64 (K): HA 4.001 4.001 4.517 -0.516 RESID 64 (K): H 8.034 8.034 7.697 0.337 RESID 65 (C): N 116.426 116.426 119.279 -2.853 RESID 65 (C): HA -1.385 -1.385 4.396 -5.781 RESID 65 (C): H 6.648 6.648 8.684 -2.036 RESID 66 (G): N 102.751 102.751 109.261 -6.510 RESID 66 (G): H 8.344 8.344 8.657 -0.313 RESID 67 (E): N 115.893 115.893 118.823 -2.930 RESID 67 (E): HA 4.141 4.141 4.391 -0.250 RESID 67 (E): H 6.998 6.998 8.305 -1.307 RESID 68 (C): N 113.306 113.306 116.605 -3.299 RESID 68 (C): HA 5.542 5.542 4.464 1.078 RESID 68 (C): H 6.644 6.644 8.402 -1.758 RESID 69 (H): N 121.421 121.421 118.075 3.346 RESID 69 (H): HA 10.514 10.514 5.481 5.033 RESID 69 (H): H 11.614 11.614 8.664 2.950 RESID 70 (K): N 127.268 127.268 119.734 7.534 RESID 70 (K): HA 5.834 5.834 4.500 1.334 RESID 70 (K): H 10.287 10.287 8.291 1.996 N HA C CA CB H RESID 3 (D): 2.034 2.572 ----- ----- ----- 1.918 RESID 4 (I): -0.719 0.722 ----- ----- ----- 1.249 RESID 5 (V): 1.862 0.258 ----- ----- ----- 0.683 RESID 6 (L): 2.813 -0.065 ----- ----- ----- 1.456 RESID 7 (K): 0.722 0.748 ----- ----- ----- 0.296 RESID 8 (A): -2.018 -0.037 ----- ----- ----- 1.805 RESID 9 (K): 6.060 0.167 ----- ----- ----- 1.481 RESID 10 (N): -2.463 0.475 ----- ----- ----- 1.773 RESID 11 (G): 6.132 ----- ----- ----- ----- 1.980 RESID 12 (D): 10.928 2.081 ----- ----- ----- 1.831 RESID 13 (V): 4.191 1.943 ----- ----- ----- 2.770 RESID 14 (K): 1.918 0.574 ----- ----- ----- 1.558 RESID 15 (F): -0.862 0.908 ----- ----- ----- 1.640 RESID 16 (P): ----- 2.740 ----- ----- ----- ----- RESID 17 (H): 11.286 4.658 ----- ----- ----- 3.528 RESID 18 (K): 7.403 3.445 ----- ----- ----- 4.332 RESID 19 (A): 3.486 1.324 ----- ----- ----- 3.633 RESID 20 (H): 2.479 3.454 ----- ----- ----- 4.322 RESID 21 (Q): 5.755 -0.432 ----- ----- ----- 2.235 RESID 22 (K): -0.596 0.056 ----- ----- ----- 0.531 RESID 23 (A): -3.077 0.153 ----- ----- ----- 0.599 RESID 24 (V): 2.103 -0.497 ----- ----- ----- 0.800 RESID 25 (P): ----- 0.035 ----- ----- ----- ----- RESID 26 (D): 2.557 -0.283 ----- ----- ----- -1.200 RESID 27 (C): 6.756 -1.971 ----- ----- ----- -0.341 RESID 28 (K): -5.295 1.754 ----- ----- ----- -0.366 RESID 29 (K): 0.672 -0.473 ----- ----- ----- -0.939 RESID 30 (C): -4.160 -0.136 ----- ----- ----- -1.092 RESID 31 (H): 1.638 5.525 ----- ----- ----- 3.622 RESID 32 (E): 7.876 1.035 ----- ----- ----- 2.691 RESID 33 (K): -1.913 1.049 ----- ----- ----- 1.845 RESID 34 (G): 5.213 ----- ----- ----- ----- 1.274 RESID 35 (P): ----- 2.531 ----- ----- ----- ----- RESID 37 (K): -0.852 -1.317 ----- ----- ----- -0.671 RESID 38 (I): -0.280 1.404 ----- ----- ----- 0.833 RESID 39 (E): 6.533 0.074 ----- ----- ----- 1.206 RESID 40 (G): 3.829 ----- ----- ----- ----- 0.593 RESID 41 (F): -1.051 -0.661 ----- ----- ----- -0.331 RESID 42 (G): ----- ----- ----- ----- ----- -2.661 RESID 43 (K): 0.749 -3.822 ----- ----- ----- -1.128 RESID 44 (E): -0.662 2.153 ----- ----- ----- 0.084 RESID 45 (M): 1.543 0.039 ----- ----- ----- 1.226 RESID 46 (A): -1.579 -2.219 ----- ----- ----- 0.171 RESID 47 (H): 2.681 4.038 ----- ----- ----- 4.030 RESID 48 (G): 5.489 ----- ----- ----- ----- 1.175 RESID 49 (K): 5.350 -0.995 ----- ----- ----- 0.740 RESID 50 (G): -0.937 ----- ----- ----- ----- 0.262 RESID 51 (C): ----- -6.109 ----- ----- ----- -3.039 RESID 52 (K): -0.871 0.868 ----- ----- ----- -0.261 RESID 53 (G): -3.734 ----- ----- ----- ----- 0.535 RESID 54 (C): -1.735 0.442 ----- ----- ----- -2.208 RESID 55 (H): 0.915 4.186 ----- ----- ----- 2.271 RESID 56 (E): 1.202 0.667 ----- ----- ----- 1.578 RESID 57 (E): 2.675 0.055 ----- ----- ----- 0.218 RESID 58 (M): -3.087 -0.030 ----- ----- ----- 0.866 RESID 59 (K): -2.047 0.171 ----- ----- ----- 0.042 RESID 60 (K): 0.911 -0.690 ----- ----- ----- 0.583 RESID 61 (G): -7.448 ----- ----- ----- ----- -2.069 RESID 62 (P): ----- -0.144 ----- ----- ----- ----- RESID 63 (T): 3.391 0.433 ----- ----- ----- 0.743 RESID 64 (K): 2.033 -0.516 ----- ----- ----- 0.337 RESID 65 (C): -2.853 -5.781 ----- ----- ----- -2.036 RESID 66 (G): -6.510 ----- ----- ----- ----- -0.313 RESID 67 (E): -2.930 -0.250 ----- ----- ----- -1.307 RESID 68 (C): -3.299 1.078 ----- ----- ----- -1.758 RESID 69 (H): 3.346 5.033 ----- ----- ----- 2.950 RESID 70 (K): 7.534 1.334 ----- ----- ----- 1.996 DATA CS_STAT_INFO N RMS: 4.191 ppm Count: 62 Average Difference: -1.385 +/- 3.988 ppm DATA CS_STAT_INFO HA RMS: 2.177 ppm Count: 78 Average Difference: -0.388 +/- 2.156 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: 1.855 ppm Count: 64 Average Difference: -0.822 +/- 1.677 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.944 5.423 RESID 2 (D): HA 7.247 7.247 4.335 2.912 RESID 2 (D): H 10.343 10.343 8.322 2.021 RESID 3 (D): N 120.501 120.501 119.073 1.428 RESID 3 (D): HA 7.279 7.279 4.810 2.469 RESID 3 (D): H 9.546 9.546 7.960 1.586 RESID 4 (I): N 123.994 123.994 127.316 -3.322 RESID 4 (I): HA 5.099 5.099 4.310 0.789 RESID 4 (I): H 10.258 10.258 9.012 1.246 RESID 5 (V): N 129.474 129.474 127.730 1.744 RESID 5 (V): HA 4.932 4.932 4.614 0.318 RESID 5 (V): H 9.384 9.384 8.712 0.672 RESID 6 (L): N 132.431 132.431 129.864 2.567 RESID 6 (L): HA 4.542 4.542 4.524 0.018 RESID 6 (L): H 9.655 9.655 8.174 1.481 RESID 7 (K): N 124.598 124.598 122.195 2.403 RESID 7 (K): HA 4.947 4.947 4.060 0.887 RESID 7 (K): H 8.556 8.556 7.799 0.757 RESID 8 (A): N 124.683 124.683 127.402 -2.719 RESID 8 (A): HA 4.782 4.782 4.493 0.289 RESID 8 (A): H 10.136 10.136 7.843 2.293 RESID 9 (K): N 125.212 125.212 120.285 4.927 RESID 9 (K): HA 4.337 4.337 4.236 0.101 RESID 9 (K): H 10.009 10.009 8.512 1.497 RESID 10 (N): N 114.864 114.864 117.939 -3.075 RESID 10 (N): HA 5.107 5.107 4.770 0.337 RESID 10 (N): H 9.692 9.692 8.037 1.655 RESID 11 (G): N 113.592 113.592 110.419 3.173 RESID 11 (G): H 9.484 9.484 8.037 1.447 RESID 12 (D): N 133.500 133.500 120.745 12.755 RESID 12 (D): HA 6.986 6.986 4.749 2.237 RESID 12 (D): H 10.354 10.354 8.289 2.065 RESID 13 (V): N 122.888 122.888 117.015 5.873 RESID 13 (V): HA 6.764 6.764 4.890 1.874 RESID 13 (V): H 10.729 10.729 8.073 2.656 RESID 14 (K): N 130.045 130.045 127.737 2.308 RESID 14 (K): HA 5.074 5.074 4.530 0.544 RESID 14 (K): H 9.987 9.987 8.400 1.587 RESID 15 (F): N 126.228 126.228 127.908 -1.680 RESID 15 (F): HA 5.815 5.815 4.894 0.921 RESID 15 (F): H 9.869 9.869 8.206 1.663 RESID 16 (P): HA 7.385 7.385 4.798 2.587 RESID 17 (H): N 138.291 138.291 127.295 10.996 RESID 17 (H): HA 8.377 8.377 3.839 4.538 RESID 17 (H): H 11.607 11.607 8.689 2.918 RESID 18 (K): N 126.220 126.220 118.844 7.376 RESID 18 (K): HA 7.447 7.447 4.326 3.121 RESID 18 (K): H 12.968 12.968 7.767 5.201 RESID 19 (A): N 124.418 124.418 120.378 4.040 RESID 19 (A): HA 5.578 5.578 4.260 1.318 RESID 19 (A): H 10.987 10.987 7.121 3.866 RESID 20 (H): N 118.446 118.446 115.933 2.513 RESID 20 (H): HA 7.924 7.924 4.462 3.462 RESID 20 (H): H 12.109 12.109 8.109 4.000 RESID 21 (Q): N 121.637 121.637 115.646 5.991 RESID 21 (Q): HA 3.756 3.756 4.217 -0.461 RESID 21 (Q): H 9.883 9.883 7.418 2.465 RESID 22 (K): N 117.108 117.108 118.705 -1.597 RESID 22 (K): HA 4.448 4.448 4.473 -0.025 RESID 22 (K): H 8.086 8.086 7.522 0.564 RESID 23 (A): N 119.728 119.728 123.418 -3.690 RESID 23 (A): HA 4.376 4.376 4.285 0.091 RESID 23 (A): H 8.047 8.047 7.394 0.653 RESID 24 (V): N 118.949 118.949 116.554 2.395 RESID 24 (V): HA 3.824 3.824 4.473 -0.649 RESID 24 (V): H 8.394 8.394 7.568 0.826 RESID 25 (P): HA 4.223 4.223 4.194 0.029 RESID 26 (D): N 118.341 118.341 115.755 2.586 RESID 26 (D): HA 4.399 4.399 4.691 -0.292 RESID 26 (D): H 7.169 7.169 8.373 -1.204 RESID 27 (C): N 124.578 124.578 117.430 7.148 RESID 27 (C): HA 2.046 2.046 4.021 -1.975 RESID 27 (C): H 7.468 7.468 7.605 -0.137 RESID 28 (K): N 115.097 115.097 115.488 -0.391 RESID 28 (K): HA 5.514 5.514 3.802 1.712 RESID 28 (K): H 8.329 8.329 8.719 -0.390 RESID 29 (K): N 118.552 118.552 119.606 -1.054 RESID 29 (K): HA 3.787 3.787 4.209 -0.422 RESID 29 (K): H 7.449 7.449 8.302 -0.853 RESID 30 (C): N 111.091 111.091 115.103 -4.012 RESID 30 (C): HA 4.399 4.399 4.489 -0.090 RESID 30 (C): H 6.636 6.636 7.743 -1.107 RESID 31 (H): N 122.497 122.497 121.177 1.320 RESID 31 (H): HA 10.231 10.231 4.711 5.520 RESID 31 (H): H 11.948 11.948 8.447 3.501 RESID 32 (E): N 128.508 128.508 120.340 8.168 RESID 32 (E): HA 5.147 5.147 4.000 1.147 RESID 32 (E): H 10.401 10.401 7.766 2.635 RESID 33 (K): N 117.199 117.199 119.965 -2.766 RESID 33 (K): HA 5.304 5.304 4.199 1.105 RESID 33 (K): H 10.277 10.277 8.349 1.928 RESID 34 (G): N 109.000 109.000 104.412 4.588 RESID 34 (G): H 8.997 8.997 7.797 1.200 RESID 35 (P): HA 6.237 6.237 3.735 2.502 RESID 37 (K): N 118.406 118.406 119.514 -1.108 RESID 37 (K): HA 2.806 2.806 4.101 -1.295 RESID 37 (K): H 7.501 7.501 8.226 -0.725 RESID 38 (I): N 128.016 128.016 124.724 3.292 RESID 38 (I): HA 5.325 5.325 4.117 1.208 RESID 38 (I): H 9.561 9.561 8.146 1.415 RESID 39 (E): N 131.257 131.257 128.504 2.753 RESID 39 (E): HA 4.048 4.048 4.078 -0.030 RESID 39 (E): H 9.317 9.317 8.744 0.573 RESID 40 (G): N 112.897 112.897 112.429 0.468 RESID 40 (G): H 8.977 8.977 8.157 0.820 RESID 41 (F): N 121.371 121.371 125.429 -4.058 RESID 41 (F): HA 3.541 3.541 4.249 -0.708 RESID 41 (F): H 7.595 7.595 8.162 -0.567 RESID 42 (G): H 4.698 4.698 7.713 -3.015 RESID 43 (K): N 121.161 121.161 120.797 0.364 RESID 43 (K): HA -0.118 -0.118 4.043 -4.161 RESID 43 (K): H 7.221 7.221 8.474 -1.253 RESID 44 (E): N 117.347 117.347 119.241 -1.894 RESID 44 (E): HA 6.128 6.128 4.066 2.062 RESID 44 (E): H 8.811 8.811 8.614 0.197 RESID 45 (M): N 119.032 119.032 115.838 3.194 RESID 45 (M): HA 4.195 4.195 4.078 0.117 RESID 45 (M): H 8.202 8.202 7.763 0.439 RESID 46 (A): N 120.454 120.454 121.728 -1.274 RESID 46 (A): HA 1.728 1.728 3.817 -2.089 RESID 46 (A): H 7.585 7.585 7.501 0.084 RESID 47 (H): N 118.598 118.598 115.838 2.760 RESID 47 (H): HA 8.274 8.274 4.240 4.034 RESID 47 (H): H 11.691 11.691 7.734 3.957 RESID 48 (G): N 112.155 112.155 106.666 5.489 RESID 48 (G): H 8.572 8.572 7.527 1.045 RESID 49 (K): N 126.044 126.044 121.408 4.636 RESID 49 (K): HA 3.317 3.317 4.299 -0.982 RESID 49 (K): H 9.177 9.177 8.404 0.773 RESID 50 (G): N 104.401 104.401 104.900 -0.499 RESID 50 (G): H 7.684 7.684 7.511 0.173 RESID 51 (C): HA -1.919 -1.919 4.196 -6.115 RESID 51 (C): H 4.993 4.993 7.940 -2.947 RESID 52 (K): N 121.643 121.643 122.572 -0.929 RESID 52 (K): HA 5.545 5.545 4.655 0.890 RESID 52 (K): H 7.729 7.729 8.058 -0.329 RESID 53 (G): N 104.830 104.830 108.623 -3.793 RESID 53 (G): H 9.306 9.306 8.808 0.498 RESID 54 (C): N 118.874 118.874 122.068 -3.194 RESID 54 (C): HA 4.415 4.415 3.917 0.498 RESID 54 (C): H 6.172 6.172 8.390 -2.218 RESID 55 (H): N 119.047 119.047 118.907 0.140 RESID 55 (H): HA 8.557 8.557 4.421 4.136 RESID 55 (H): H 10.083 10.083 7.734 2.349 RESID 56 (E): N 119.125 119.125 118.043 1.082 RESID 56 (E): HA 4.780 4.780 4.079 0.701 RESID 56 (E): H 9.871 9.871 8.333 1.538 RESID 57 (E): N 120.962 120.962 118.735 2.227 RESID 57 (E): HA 4.301 4.301 4.248 0.053 RESID 57 (E): H 8.337 8.337 7.944 0.393 RESID 58 (M): N 114.871 114.871 117.860 -2.989 RESID 58 (M): HA 4.270 4.270 4.306 -0.036 RESID 58 (M): H 9.289 9.289 8.443 0.846 RESID 59 (K): N 115.252 115.252 116.402 -1.150 RESID 59 (K): HA 4.191 4.191 4.001 0.190 RESID 59 (K): H 8.157 8.157 8.121 0.036 RESID 60 (K): N 118.225 118.225 117.054 1.171 RESID 60 (K): HA 3.865 3.865 4.524 -0.659 RESID 60 (K): H 8.245 8.245 7.790 0.455 RESID 61 (G): N 102.395 102.395 109.462 -7.067 RESID 61 (G): H 6.115 6.115 8.198 -2.083 RESID 62 (P): HA 4.514 4.514 4.678 -0.164 RESID 63 (T): N 111.336 111.336 110.520 0.816 RESID 63 (T): HA 4.951 4.951 4.456 0.495 RESID 63 (T): H 8.757 8.757 8.108 0.649 RESID 64 (K): N 123.633 123.633 121.564 2.069 RESID 64 (K): HA 4.001 4.001 4.460 -0.459 RESID 64 (K): H 8.034 8.034 7.853 0.181 RESID 65 (C): N 116.426 116.426 119.484 -3.058 RESID 65 (C): HA -1.385 -1.385 4.446 -5.831 RESID 65 (C): H 6.648 6.648 8.770 -2.122 RESID 66 (G): N 102.751 102.751 109.358 -6.607 RESID 66 (G): H 8.344 8.344 8.654 -0.310 RESID 67 (E): N 115.893 115.893 119.066 -3.173 RESID 67 (E): HA 4.141 4.141 4.372 -0.231 RESID 67 (E): H 6.998 6.998 8.330 -1.332 RESID 68 (C): N 113.306 113.306 116.717 -3.411 RESID 68 (C): HA 5.542 5.542 4.424 1.118 RESID 68 (C): H 6.644 6.644 8.330 -1.686 RESID 69 (H): N 121.421 121.421 118.470 2.951 RESID 69 (H): HA 10.514 10.514 5.515 4.999 RESID 69 (H): H 11.614 11.614 8.777 2.837 RESID 70 (K): N 127.268 127.268 121.254 6.014 RESID 70 (K): HA 5.834 5.834 4.494 1.340 RESID 70 (K): H 10.287 10.287 8.319 1.968 N HA C CA CB H RESID 3 (D): 1.428 2.469 ----- ----- ----- 1.586 RESID 4 (I): -3.322 0.789 ----- ----- ----- 1.246 RESID 5 (V): 1.744 0.318 ----- ----- ----- 0.672 RESID 6 (L): 2.567 0.018 ----- ----- ----- 1.481 RESID 7 (K): 2.403 0.887 ----- ----- ----- 0.757 RESID 8 (A): -2.719 0.289 ----- ----- ----- 2.293 RESID 9 (K): 4.927 0.101 ----- ----- ----- 1.497 RESID 10 (N): -3.075 0.337 ----- ----- ----- 1.655 RESID 11 (G): 3.173 ----- ----- ----- ----- 1.447 RESID 12 (D): 12.755 2.237 ----- ----- ----- 2.065 RESID 13 (V): 5.873 1.874 ----- ----- ----- 2.656 RESID 14 (K): 2.308 0.544 ----- ----- ----- 1.587 RESID 15 (F): -1.680 0.921 ----- ----- ----- 1.663 RESID 16 (P): ----- 2.587 ----- ----- ----- ----- RESID 17 (H): 10.996 4.538 ----- ----- ----- 2.918 RESID 18 (K): 7.376 3.121 ----- ----- ----- 5.201 RESID 19 (A): 4.040 1.318 ----- ----- ----- 3.866 RESID 20 (H): 2.513 3.462 ----- ----- ----- 4.000 RESID 21 (Q): 5.991 -0.461 ----- ----- ----- 2.465 RESID 22 (K): -1.597 -0.025 ----- ----- ----- 0.564 RESID 23 (A): -3.690 0.091 ----- ----- ----- 0.653 RESID 24 (V): 2.395 -0.649 ----- ----- ----- 0.826 RESID 25 (P): ----- 0.029 ----- ----- ----- ----- RESID 26 (D): 2.586 -0.292 ----- ----- ----- -1.204 RESID 27 (C): 7.148 -1.975 ----- ----- ----- -0.137 RESID 28 (K): -0.391 1.712 ----- ----- ----- -0.390 RESID 29 (K): -1.054 -0.422 ----- ----- ----- -0.853 RESID 30 (C): -4.012 -0.090 ----- ----- ----- -1.107 RESID 31 (H): 1.320 5.520 ----- ----- ----- 3.501 RESID 32 (E): 8.168 1.147 ----- ----- ----- 2.635 RESID 33 (K): -2.766 1.105 ----- ----- ----- 1.928 RESID 34 (G): 4.588 ----- ----- ----- ----- 1.200 RESID 35 (P): ----- 2.502 ----- ----- ----- ----- RESID 37 (K): -1.108 -1.295 ----- ----- ----- -0.725 RESID 38 (I): 3.292 1.208 ----- ----- ----- 1.415 RESID 39 (E): 2.753 -0.030 ----- ----- ----- 0.573 RESID 40 (G): 0.468 ----- ----- ----- ----- 0.820 RESID 41 (F): -4.058 -0.708 ----- ----- ----- -0.567 RESID 42 (G): ----- ----- ----- ----- ----- -3.015 RESID 43 (K): 0.364 -4.161 ----- ----- ----- -1.253 RESID 44 (E): -1.894 2.062 ----- ----- ----- 0.197 RESID 45 (M): 3.194 0.117 ----- ----- ----- 0.439 RESID 46 (A): -1.274 -2.089 ----- ----- ----- 0.084 RESID 47 (H): 2.760 4.034 ----- ----- ----- 3.957 RESID 48 (G): 5.489 ----- ----- ----- ----- 1.045 RESID 49 (K): 4.636 -0.982 ----- ----- ----- 0.773 RESID 50 (G): -0.499 ----- ----- ----- ----- 0.173 RESID 51 (C): ----- -6.115 ----- ----- ----- -2.947 RESID 52 (K): -0.929 0.890 ----- ----- ----- -0.329 RESID 53 (G): -3.793 ----- ----- ----- ----- 0.498 RESID 54 (C): -3.194 0.498 ----- ----- ----- -2.218 RESID 55 (H): 0.140 4.136 ----- ----- ----- 2.349 RESID 56 (E): 1.082 0.701 ----- ----- ----- 1.538 RESID 57 (E): 2.227 0.053 ----- ----- ----- 0.393 RESID 58 (M): -2.989 -0.036 ----- ----- ----- 0.846 RESID 59 (K): -1.150 0.190 ----- ----- ----- 0.036 RESID 60 (K): 1.171 -0.659 ----- ----- ----- 0.455 RESID 61 (G): -7.067 ----- ----- ----- ----- -2.083 RESID 62 (P): ----- -0.164 ----- ----- ----- ----- RESID 63 (T): 0.816 0.495 ----- ----- ----- 0.649 RESID 64 (K): 2.069 -0.459 ----- ----- ----- 0.181 RESID 65 (C): -3.058 -5.831 ----- ----- ----- -2.122 RESID 66 (G): -6.607 ----- ----- ----- ----- -0.310 RESID 67 (E): -3.173 -0.231 ----- ----- ----- -1.332 RESID 68 (C): -3.411 1.118 ----- ----- ----- -1.686 RESID 69 (H): 2.951 4.999 ----- ----- ----- 2.837 RESID 70 (K): 6.014 1.340 ----- ----- ----- 1.968 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 62 Average Difference: -1.139 +/- 4.031 ppm DATA CS_STAT_INFO HA RMS: 2.174 ppm Count: 78 Average Difference: -0.402 +/- 2.150 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: 1.868 ppm Count: 64 Average Difference: -0.802 +/- 1.700 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.632 5.735 RESID 2 (D): HA 7.247 7.247 4.839 2.408 RESID 2 (D): H 10.343 10.343 8.472 1.871 RESID 3 (D): N 120.501 120.501 117.974 2.527 RESID 3 (D): HA 7.279 7.279 4.971 2.308 RESID 3 (D): H 9.546 9.546 7.695 1.851 RESID 4 (I): N 123.994 123.994 125.054 -1.060 RESID 4 (I): HA 5.099 5.099 4.381 0.718 RESID 4 (I): H 10.258 10.258 8.932 1.326 RESID 5 (V): N 129.474 129.474 127.652 1.822 RESID 5 (V): HA 4.932 4.932 4.528 0.404 RESID 5 (V): H 9.384 9.384 8.648 0.736 RESID 6 (L): N 132.431 132.431 129.664 2.767 RESID 6 (L): HA 4.542 4.542 4.576 -0.034 RESID 6 (L): H 9.655 9.655 8.124 1.531 RESID 7 (K): N 124.598 124.598 122.950 1.648 RESID 7 (K): HA 4.947 4.947 4.113 0.834 RESID 7 (K): H 8.556 8.556 8.080 0.476 RESID 8 (A): N 124.683 124.683 127.157 -2.474 RESID 8 (A): HA 4.782 4.782 4.665 0.117 RESID 8 (A): H 10.136 10.136 8.508 1.628 RESID 9 (K): N 125.212 125.212 120.426 4.786 RESID 9 (K): HA 4.337 4.337 4.229 0.108 RESID 9 (K): H 10.009 10.009 8.707 1.302 RESID 10 (N): N 114.864 114.864 115.074 -0.210 RESID 10 (N): HA 5.107 5.107 4.766 0.341 RESID 10 (N): H 9.692 9.692 7.830 1.862 RESID 11 (G): N 113.592 113.592 108.763 4.829 RESID 11 (G): H 9.484 9.484 7.950 1.534 RESID 12 (D): N 133.500 133.500 123.158 10.342 RESID 12 (D): HA 6.986 6.986 4.770 2.216 RESID 12 (D): H 10.354 10.354 8.463 1.891 RESID 13 (V): N 122.888 122.888 118.375 4.513 RESID 13 (V): HA 6.764 6.764 5.010 1.754 RESID 13 (V): H 10.729 10.729 8.051 2.678 RESID 14 (K): N 130.045 130.045 126.002 4.043 RESID 14 (K): HA 5.074 5.074 4.685 0.389 RESID 14 (K): H 9.987 9.987 8.388 1.599 RESID 15 (F): N 126.228 126.228 125.741 0.487 RESID 15 (F): HA 5.815 5.815 4.977 0.838 RESID 15 (F): H 9.869 9.869 8.101 1.768 RESID 16 (P): HA 7.385 7.385 4.863 2.522 RESID 17 (H): N 138.291 138.291 125.840 12.451 RESID 17 (H): HA 8.377 8.377 3.550 4.827 RESID 17 (H): H 11.607 11.607 7.779 3.828 RESID 18 (K): N 126.220 126.220 118.800 7.420 RESID 18 (K): HA 7.447 7.447 3.948 3.499 RESID 18 (K): H 12.968 12.968 8.495 4.473 RESID 19 (A): N 124.418 124.418 121.800 2.618 RESID 19 (A): HA 5.578 5.578 4.101 1.477 RESID 19 (A): H 10.987 10.987 7.729 3.258 RESID 20 (H): N 118.446 118.446 115.989 2.457 RESID 20 (H): HA 7.924 7.924 4.448 3.476 RESID 20 (H): H 12.109 12.109 8.020 4.089 RESID 21 (Q): N 121.637 121.637 115.951 5.686 RESID 21 (Q): HA 3.756 3.756 4.274 -0.518 RESID 21 (Q): H 9.883 9.883 7.722 2.161 RESID 22 (K): N 117.108 117.108 118.135 -1.027 RESID 22 (K): HA 4.448 4.448 4.450 -0.002 RESID 22 (K): H 8.086 8.086 7.564 0.522 RESID 23 (A): N 119.728 119.728 121.343 -1.615 RESID 23 (A): HA 4.376 4.376 4.525 -0.149 RESID 23 (A): H 8.047 8.047 8.032 0.015 RESID 24 (V): N 118.949 118.949 119.581 -0.632 RESID 24 (V): HA 3.824 3.824 4.313 -0.489 RESID 24 (V): H 8.394 8.394 7.735 0.659 RESID 25 (P): HA 4.223 4.223 4.168 0.055 RESID 26 (D): N 118.341 118.341 117.978 0.363 RESID 26 (D): HA 4.399 4.399 4.690 -0.291 RESID 26 (D): H 7.169 7.169 8.156 -0.987 RESID 27 (C): N 124.578 124.578 123.342 1.236 RESID 27 (C): HA 2.046 2.046 4.383 -2.337 RESID 27 (C): H 7.468 7.468 8.816 -1.348 RESID 28 (K): N 115.097 115.097 118.097 -3.000 RESID 28 (K): HA 5.514 5.514 4.052 1.462 RESID 28 (K): H 8.329 8.329 8.688 -0.359 RESID 29 (K): N 118.552 118.552 119.215 -0.663 RESID 29 (K): HA 3.787 3.787 4.128 -0.341 RESID 29 (K): H 7.449 7.449 8.602 -1.153 RESID 30 (C): N 111.091 111.091 114.700 -3.609 RESID 30 (C): HA 4.399 4.399 4.518 -0.119 RESID 30 (C): H 6.636 6.636 8.305 -1.669 RESID 31 (H): N 122.497 122.497 120.268 2.229 RESID 31 (H): HA 10.231 10.231 4.639 5.592 RESID 31 (H): H 11.948 11.948 8.366 3.582 RESID 32 (E): N 128.508 128.508 119.960 8.548 RESID 32 (E): HA 5.147 5.147 4.393 0.754 RESID 32 (E): H 10.401 10.401 8.261 2.140 RESID 33 (K): N 117.199 117.199 120.829 -3.630 RESID 33 (K): HA 5.304 5.304 4.357 0.947 RESID 33 (K): H 10.277 10.277 8.933 1.344 RESID 34 (G): N 109.000 109.000 108.670 0.330 RESID 34 (G): H 8.997 8.997 8.011 0.986 RESID 35 (P): HA 6.237 6.237 3.690 2.547 RESID 37 (K): N 118.406 118.406 119.785 -1.379 RESID 37 (K): HA 2.806 2.806 4.083 -1.277 RESID 37 (K): H 7.501 7.501 8.267 -0.766 RESID 38 (I): N 128.016 128.016 125.698 2.318 RESID 38 (I): HA 5.325 5.325 4.002 1.323 RESID 38 (I): H 9.561 9.561 8.159 1.402 RESID 39 (E): N 131.257 131.257 127.985 3.272 RESID 39 (E): HA 4.048 4.048 4.010 0.038 RESID 39 (E): H 9.317 9.317 8.854 0.463 RESID 40 (G): N 112.897 112.897 111.801 1.096 RESID 40 (G): H 8.977 8.977 8.628 0.349 RESID 41 (F): N 121.371 121.371 123.842 -2.471 RESID 41 (F): HA 3.541 3.541 4.227 -0.686 RESID 41 (F): H 7.595 7.595 7.682 -0.087 RESID 42 (G): H 4.698 4.698 7.647 -2.949 RESID 43 (K): N 121.161 121.161 120.894 0.267 RESID 43 (K): HA -0.118 -0.118 4.005 -4.123 RESID 43 (K): H 7.221 7.221 8.533 -1.312 RESID 44 (E): N 117.347 117.347 119.452 -2.105 RESID 44 (E): HA 6.128 6.128 3.986 2.142 RESID 44 (E): H 8.811 8.811 8.712 0.099 RESID 45 (M): N 119.032 119.032 117.294 1.738 RESID 45 (M): HA 4.195 4.195 4.098 0.097 RESID 45 (M): H 8.202 8.202 7.749 0.453 RESID 46 (A): N 120.454 120.454 121.881 -1.427 RESID 46 (A): HA 1.728 1.728 3.761 -2.033 RESID 46 (A): H 7.585 7.585 7.565 0.020 RESID 47 (H): N 118.598 118.598 116.049 2.549 RESID 47 (H): HA 8.274 8.274 4.221 4.053 RESID 47 (H): H 11.691 11.691 7.643 4.048 RESID 48 (G): N 112.155 112.155 106.570 5.585 RESID 48 (G): H 8.572 8.572 7.345 1.227 RESID 49 (K): N 126.044 126.044 120.532 5.512 RESID 49 (K): HA 3.317 3.317 4.199 -0.882 RESID 49 (K): H 9.177 9.177 8.443 0.734 RESID 50 (G): N 104.401 104.401 103.958 0.443 RESID 50 (G): H 7.684 7.684 7.589 0.095 RESID 51 (C): HA -1.919 -1.919 4.187 -6.106 RESID 51 (C): H 4.993 4.993 7.546 -2.553 RESID 52 (K): N 121.643 121.643 122.440 -0.797 RESID 52 (K): HA 5.545 5.545 4.503 1.042 RESID 52 (K): H 7.729 7.729 7.982 -0.253 RESID 53 (G): N 104.830 104.830 108.476 -3.646 RESID 53 (G): H 9.306 9.306 8.852 0.454 RESID 54 (C): N 118.874 118.874 121.706 -2.832 RESID 54 (C): HA 4.415 4.415 4.012 0.403 RESID 54 (C): H 6.172 6.172 8.201 -2.029 RESID 55 (H): N 119.047 119.047 119.083 -0.036 RESID 55 (H): HA 8.557 8.557 4.385 4.172 RESID 55 (H): H 10.083 10.083 7.756 2.327 RESID 56 (E): N 119.125 119.125 118.418 0.707 RESID 56 (E): HA 4.780 4.780 3.998 0.782 RESID 56 (E): H 9.871 9.871 8.343 1.528 RESID 57 (E): N 120.962 120.962 118.841 2.121 RESID 57 (E): HA 4.301 4.301 4.210 0.091 RESID 57 (E): H 8.337 8.337 8.091 0.246 RESID 58 (M): N 114.871 114.871 117.417 -2.546 RESID 58 (M): HA 4.270 4.270 4.283 -0.013 RESID 58 (M): H 9.289 9.289 8.450 0.839 RESID 59 (K): N 115.252 115.252 115.668 -0.416 RESID 59 (K): HA 4.191 4.191 3.970 0.221 RESID 59 (K): H 8.157 8.157 7.910 0.247 RESID 60 (K): N 118.225 118.225 118.878 -0.653 RESID 60 (K): HA 3.865 3.865 4.464 -0.599 RESID 60 (K): H 8.245 8.245 7.557 0.688 RESID 61 (G): N 102.395 102.395 110.066 -7.671 RESID 61 (G): H 6.115 6.115 8.162 -2.047 RESID 62 (P): HA 4.514 4.514 4.796 -0.282 RESID 63 (T): N 111.336 111.336 110.547 0.789 RESID 63 (T): HA 4.951 4.951 4.462 0.489 RESID 63 (T): H 8.757 8.757 8.065 0.692 RESID 64 (K): N 123.633 123.633 122.278 1.355 RESID 64 (K): HA 4.001 4.001 4.268 -0.267 RESID 64 (K): H 8.034 8.034 7.824 0.210 RESID 65 (C): N 116.426 116.426 122.462 -6.036 RESID 65 (C): HA -1.385 -1.385 4.392 -5.777 RESID 65 (C): H 6.648 6.648 8.705 -2.057 RESID 66 (G): N 102.751 102.751 109.177 -6.426 RESID 66 (G): H 8.344 8.344 8.646 -0.302 RESID 67 (E): N 115.893 115.893 118.858 -2.965 RESID 67 (E): HA 4.141 4.141 4.415 -0.274 RESID 67 (E): H 6.998 6.998 8.348 -1.350 RESID 68 (C): N 113.306 113.306 116.822 -3.516 RESID 68 (C): HA 5.542 5.542 4.500 1.042 RESID 68 (C): H 6.644 6.644 8.406 -1.762 RESID 69 (H): N 121.421 121.421 118.872 2.549 RESID 69 (H): HA 10.514 10.514 5.525 4.989 RESID 69 (H): H 11.614 11.614 8.736 2.878 RESID 70 (K): N 127.268 127.268 122.159 5.109 RESID 70 (K): HA 5.834 5.834 4.577 1.257 RESID 70 (K): H 10.287 10.287 8.158 2.129 N HA C CA CB H RESID 3 (D): 2.527 2.308 ----- ----- ----- 1.851 RESID 4 (I): -1.060 0.718 ----- ----- ----- 1.326 RESID 5 (V): 1.822 0.404 ----- ----- ----- 0.736 RESID 6 (L): 2.767 -0.034 ----- ----- ----- 1.531 RESID 7 (K): 1.648 0.834 ----- ----- ----- 0.476 RESID 8 (A): -2.474 0.117 ----- ----- ----- 1.628 RESID 9 (K): 4.786 0.108 ----- ----- ----- 1.302 RESID 10 (N): -0.210 0.341 ----- ----- ----- 1.862 RESID 11 (G): 4.829 ----- ----- ----- ----- 1.534 RESID 12 (D): 10.342 2.216 ----- ----- ----- 1.891 RESID 13 (V): 4.513 1.754 ----- ----- ----- 2.678 RESID 14 (K): 4.043 0.389 ----- ----- ----- 1.599 RESID 15 (F): 0.487 0.838 ----- ----- ----- 1.768 RESID 16 (P): ----- 2.522 ----- ----- ----- ----- RESID 17 (H): 12.451 4.827 ----- ----- ----- 3.828 RESID 18 (K): 7.420 3.499 ----- ----- ----- 4.473 RESID 19 (A): 2.618 1.477 ----- ----- ----- 3.258 RESID 20 (H): 2.457 3.476 ----- ----- ----- 4.089 RESID 21 (Q): 5.686 -0.518 ----- ----- ----- 2.161 RESID 22 (K): -1.027 -0.002 ----- ----- ----- 0.522 RESID 23 (A): -1.615 -0.149 ----- ----- ----- 0.015 RESID 24 (V): -0.632 -0.489 ----- ----- ----- 0.659 RESID 25 (P): ----- 0.055 ----- ----- ----- ----- RESID 26 (D): 0.363 -0.291 ----- ----- ----- -0.987 RESID 27 (C): 1.236 -2.337 ----- ----- ----- -1.348 RESID 28 (K): -3.000 1.462 ----- ----- ----- -0.359 RESID 29 (K): -0.663 -0.341 ----- ----- ----- -1.153 RESID 30 (C): -3.609 -0.119 ----- ----- ----- -1.669 RESID 31 (H): 2.229 5.592 ----- ----- ----- 3.582 RESID 32 (E): 8.548 0.754 ----- ----- ----- 2.140 RESID 33 (K): -3.630 0.947 ----- ----- ----- 1.344 RESID 34 (G): 0.330 ----- ----- ----- ----- 0.986 RESID 35 (P): ----- 2.547 ----- ----- ----- ----- RESID 37 (K): -1.379 -1.277 ----- ----- ----- -0.766 RESID 38 (I): 2.318 1.323 ----- ----- ----- 1.402 RESID 39 (E): 3.272 0.038 ----- ----- ----- 0.463 RESID 40 (G): 1.096 ----- ----- ----- ----- 0.349 RESID 41 (F): -2.471 -0.686 ----- ----- ----- -0.087 RESID 42 (G): ----- ----- ----- ----- ----- -2.949 RESID 43 (K): 0.267 -4.123 ----- ----- ----- -1.312 RESID 44 (E): -2.105 2.142 ----- ----- ----- 0.099 RESID 45 (M): 1.738 0.097 ----- ----- ----- 0.453 RESID 46 (A): -1.427 -2.033 ----- ----- ----- 0.020 RESID 47 (H): 2.549 4.053 ----- ----- ----- 4.048 RESID 48 (G): 5.585 ----- ----- ----- ----- 1.227 RESID 49 (K): 5.512 -0.882 ----- ----- ----- 0.734 RESID 50 (G): 0.443 ----- ----- ----- ----- 0.095 RESID 51 (C): ----- -6.106 ----- ----- ----- -2.553 RESID 52 (K): -0.797 1.042 ----- ----- ----- -0.253 RESID 53 (G): -3.646 ----- ----- ----- ----- 0.454 RESID 54 (C): -2.832 0.403 ----- ----- ----- -2.029 RESID 55 (H): -0.036 4.172 ----- ----- ----- 2.327 RESID 56 (E): 0.707 0.782 ----- ----- ----- 1.528 RESID 57 (E): 2.121 0.091 ----- ----- ----- 0.246 RESID 58 (M): -2.546 -0.013 ----- ----- ----- 0.839 RESID 59 (K): -0.416 0.221 ----- ----- ----- 0.247 RESID 60 (K): -0.653 -0.599 ----- ----- ----- 0.688 RESID 61 (G): -7.671 ----- ----- ----- ----- -2.047 RESID 62 (P): ----- -0.282 ----- ----- ----- ----- RESID 63 (T): 0.789 0.489 ----- ----- ----- 0.692 RESID 64 (K): 1.355 -0.267 ----- ----- ----- 0.210 RESID 65 (C): -6.036 -5.777 ----- ----- ----- -2.057 RESID 66 (G): -6.426 ----- ----- ----- ----- -0.302 RESID 67 (E): -2.965 -0.274 ----- ----- ----- -1.350 RESID 68 (C): -3.516 1.042 ----- ----- ----- -1.762 RESID 69 (H): 2.549 4.989 ----- ----- ----- 2.878 RESID 70 (K): 5.109 1.257 ----- ----- ----- 2.129 DATA CS_STAT_INFO N RMS: 3.925 ppm Count: 62 Average Difference: -0.958 +/- 3.837 ppm DATA CS_STAT_INFO HA RMS: 2.174 ppm Count: 78 Average Difference: -0.399 +/- 2.151 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: 1.819 ppm Count: 64 Average Difference: -0.738 +/- 1.675 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.758 5.609 RESID 2 (D): HA 7.247 7.247 4.378 2.869 RESID 2 (D): H 10.343 10.343 8.750 1.593 RESID 3 (D): N 120.501 120.501 120.738 -0.237 RESID 3 (D): HA 7.279 7.279 4.886 2.393 RESID 3 (D): H 9.546 9.546 7.577 1.969 RESID 4 (I): N 123.994 123.994 126.306 -2.312 RESID 4 (I): HA 5.099 5.099 4.349 0.750 RESID 4 (I): H 10.258 10.258 8.785 1.473 RESID 5 (V): N 129.474 129.474 127.192 2.282 RESID 5 (V): HA 4.932 4.932 4.535 0.397 RESID 5 (V): H 9.384 9.384 8.598 0.786 RESID 6 (L): N 132.431 132.431 129.411 3.020 RESID 6 (L): HA 4.542 4.542 4.531 0.011 RESID 6 (L): H 9.655 9.655 8.375 1.280 RESID 7 (K): N 124.598 124.598 125.112 -0.514 RESID 7 (K): HA 4.947 4.947 4.359 0.588 RESID 7 (K): H 8.556 8.556 8.379 0.177 RESID 8 (A): N 124.683 124.683 126.970 -2.287 RESID 8 (A): HA 4.782 4.782 4.618 0.164 RESID 8 (A): H 10.136 10.136 8.159 1.977 RESID 9 (K): N 125.212 125.212 121.849 3.363 RESID 9 (K): HA 4.337 4.337 4.012 0.325 RESID 9 (K): H 10.009 10.009 8.727 1.282 RESID 10 (N): N 114.864 114.864 117.993 -3.129 RESID 10 (N): HA 5.107 5.107 4.764 0.343 RESID 10 (N): H 9.692 9.692 7.999 1.693 RESID 11 (G): N 113.592 113.592 109.033 4.559 RESID 11 (G): H 9.484 9.484 7.655 1.829 RESID 12 (D): N 133.500 133.500 122.158 11.342 RESID 12 (D): HA 6.986 6.986 5.088 1.898 RESID 12 (D): H 10.354 10.354 8.517 1.837 RESID 13 (V): N 122.888 122.888 118.666 4.222 RESID 13 (V): HA 6.764 6.764 4.921 1.843 RESID 13 (V): H 10.729 10.729 7.867 2.862 RESID 14 (K): N 130.045 130.045 124.449 5.596 RESID 14 (K): HA 5.074 5.074 4.726 0.348 RESID 14 (K): H 9.987 9.987 8.441 1.546 RESID 15 (F): N 126.228 126.228 124.813 1.415 RESID 15 (F): HA 5.815 5.815 4.822 0.993 RESID 15 (F): H 9.869 9.869 8.019 1.850 RESID 16 (P): HA 7.385 7.385 4.869 2.516 RESID 17 (H): N 138.291 138.291 126.504 11.787 RESID 17 (H): HA 8.377 8.377 3.737 4.640 RESID 17 (H): H 11.607 11.607 7.928 3.679 RESID 18 (K): N 126.220 126.220 117.883 8.337 RESID 18 (K): HA 7.447 7.447 3.977 3.470 RESID 18 (K): H 12.968 12.968 7.691 5.277 RESID 19 (A): N 124.418 124.418 121.406 3.012 RESID 19 (A): HA 5.578 5.578 4.174 1.404 RESID 19 (A): H 10.987 10.987 7.802 3.185 RESID 20 (H): N 118.446 118.446 114.878 3.568 RESID 20 (H): HA 7.924 7.924 4.532 3.392 RESID 20 (H): H 12.109 12.109 7.764 4.345 RESID 21 (Q): N 121.637 121.637 116.893 4.744 RESID 21 (Q): HA 3.756 3.756 4.352 -0.596 RESID 21 (Q): H 9.883 9.883 7.402 2.481 RESID 22 (K): N 117.108 117.108 118.045 -0.937 RESID 22 (K): HA 4.448 4.448 4.389 0.059 RESID 22 (K): H 8.086 8.086 7.578 0.508 RESID 23 (A): N 119.728 119.728 121.771 -2.043 RESID 23 (A): HA 4.376 4.376 4.502 -0.126 RESID 23 (A): H 8.047 8.047 8.086 -0.039 RESID 24 (V): N 118.949 118.949 120.348 -1.399 RESID 24 (V): HA 3.824 3.824 4.403 -0.579 RESID 24 (V): H 8.394 8.394 7.719 0.675 RESID 25 (P): HA 4.223 4.223 4.194 0.029 RESID 26 (D): N 118.341 118.341 117.030 1.311 RESID 26 (D): HA 4.399 4.399 4.745 -0.346 RESID 26 (D): H 7.169 7.169 7.884 -0.715 RESID 27 (C): N 124.578 124.578 123.537 1.041 RESID 27 (C): HA 2.046 2.046 4.059 -2.013 RESID 27 (C): H 7.468 7.468 8.411 -0.943 RESID 28 (K): N 115.097 115.097 121.964 -6.867 RESID 28 (K): HA 5.514 5.514 4.077 1.437 RESID 28 (K): H 8.329 8.329 7.949 0.380 RESID 29 (K): N 118.552 118.552 120.085 -1.533 RESID 29 (K): HA 3.787 3.787 3.954 -0.167 RESID 29 (K): H 7.449 7.449 8.516 -1.067 RESID 30 (C): N 111.091 111.091 115.410 -4.319 RESID 30 (C): HA 4.399 4.399 4.326 0.073 RESID 30 (C): H 6.636 6.636 7.746 -1.110 RESID 31 (H): N 122.497 122.497 119.527 2.970 RESID 31 (H): HA 10.231 10.231 4.796 5.434 RESID 31 (H): H 11.948 11.948 7.850 4.098 RESID 32 (E): N 128.508 128.508 121.333 7.175 RESID 32 (E): HA 5.147 5.147 4.026 1.121 RESID 32 (E): H 10.401 10.401 7.840 2.561 RESID 33 (K): N 117.199 117.199 118.561 -1.362 RESID 33 (K): HA 5.304 5.304 4.254 1.050 RESID 33 (K): H 10.277 10.277 8.532 1.745 RESID 34 (G): N 109.000 109.000 105.607 3.393 RESID 34 (G): H 8.997 8.997 8.002 0.995 RESID 35 (P): HA 6.237 6.237 4.120 2.117 RESID 37 (K): N 118.406 118.406 120.226 -1.820 RESID 37 (K): HA 2.806 2.806 4.064 -1.258 RESID 37 (K): H 7.501 7.501 8.248 -0.747 RESID 38 (I): N 128.016 128.016 124.354 3.662 RESID 38 (I): HA 5.325 5.325 3.917 1.408 RESID 38 (I): H 9.561 9.561 8.241 1.320 RESID 39 (E): N 131.257 131.257 127.618 3.639 RESID 39 (E): HA 4.048 4.048 4.065 -0.017 RESID 39 (E): H 9.317 9.317 8.750 0.567 RESID 40 (G): N 112.897 112.897 111.446 1.451 RESID 40 (G): H 8.977 8.977 8.300 0.677 RESID 41 (F): N 121.371 121.371 125.193 -3.822 RESID 41 (F): HA 3.541 3.541 4.208 -0.667 RESID 41 (F): H 7.595 7.595 8.162 -0.567 RESID 42 (G): H 4.698 4.698 7.536 -2.838 RESID 43 (K): N 121.161 121.161 122.116 -0.955 RESID 43 (K): HA -0.118 -0.118 4.179 -4.297 RESID 43 (K): H 7.221 7.221 8.655 -1.434 RESID 44 (E): N 117.347 117.347 119.771 -2.424 RESID 44 (E): HA 6.128 6.128 4.042 2.086 RESID 44 (E): H 8.811 8.811 8.778 0.033 RESID 45 (M): N 119.032 119.032 117.875 1.157 RESID 45 (M): HA 4.195 4.195 4.092 0.103 RESID 45 (M): H 8.202 8.202 7.854 0.348 RESID 46 (A): N 120.454 120.454 121.617 -1.163 RESID 46 (A): HA 1.728 1.728 3.838 -2.110 RESID 46 (A): H 7.585 7.585 7.740 -0.155 RESID 47 (H): N 118.598 118.598 115.664 2.934 RESID 47 (H): HA 8.274 8.274 4.258 4.016 RESID 47 (H): H 11.691 11.691 7.629 4.062 RESID 48 (G): N 112.155 112.155 106.692 5.463 RESID 48 (G): H 8.572 8.572 7.872 0.700 RESID 49 (K): N 126.044 126.044 120.594 5.450 RESID 49 (K): HA 3.317 3.317 4.389 -1.072 RESID 49 (K): H 9.177 9.177 8.382 0.795 RESID 50 (G): N 104.401 104.401 106.251 -1.850 RESID 50 (G): H 7.684 7.684 7.665 0.019 RESID 51 (C): HA -1.919 -1.919 4.230 -6.149 RESID 51 (C): H 4.993 4.993 8.085 -3.092 RESID 52 (K): N 121.643 121.643 122.492 -0.849 RESID 52 (K): HA 5.545 5.545 4.685 0.860 RESID 52 (K): H 7.729 7.729 8.117 -0.388 RESID 53 (G): N 104.830 104.830 108.796 -3.966 RESID 53 (G): H 9.306 9.306 8.679 0.627 RESID 54 (C): N 118.874 118.874 121.916 -3.042 RESID 54 (C): HA 4.415 4.415 3.916 0.499 RESID 54 (C): H 6.172 6.172 8.355 -2.183 RESID 55 (H): N 119.047 119.047 118.964 0.083 RESID 55 (H): HA 8.557 8.557 4.399 4.158 RESID 55 (H): H 10.083 10.083 7.591 2.492 RESID 56 (E): N 119.125 119.125 117.985 1.140 RESID 56 (E): HA 4.780 4.780 3.969 0.811 RESID 56 (E): H 9.871 9.871 8.329 1.542 RESID 57 (E): N 120.962 120.962 117.274 3.688 RESID 57 (E): HA 4.301 4.301 4.209 0.092 RESID 57 (E): H 8.337 8.337 7.851 0.486 RESID 58 (M): N 114.871 114.871 117.817 -2.946 RESID 58 (M): HA 4.270 4.270 4.258 0.012 RESID 58 (M): H 9.289 9.289 8.474 0.815 RESID 59 (K): N 115.252 115.252 114.045 1.207 RESID 59 (K): HA 4.191 4.191 4.014 0.177 RESID 59 (K): H 8.157 8.157 8.192 -0.035 RESID 60 (K): N 118.225 118.225 118.906 -0.681 RESID 60 (K): HA 3.865 3.865 4.510 -0.645 RESID 60 (K): H 8.245 8.245 7.601 0.644 RESID 61 (G): N 102.395 102.395 110.836 -8.441 RESID 61 (G): H 6.115 6.115 8.115 -2.000 RESID 62 (P): HA 4.514 4.514 4.808 -0.294 RESID 63 (T): N 111.336 111.336 111.209 0.127 RESID 63 (T): HA 4.951 4.951 4.449 0.502 RESID 63 (T): H 8.757 8.757 8.358 0.399 RESID 64 (K): N 123.633 123.633 122.847 0.786 RESID 64 (K): HA 4.001 4.001 4.215 -0.214 RESID 64 (K): H 8.034 8.034 7.655 0.379 RESID 65 (C): N 116.426 116.426 121.829 -5.403 RESID 65 (C): HA -1.385 -1.385 4.364 -5.749 RESID 65 (C): H 6.648 6.648 8.672 -2.024 RESID 66 (G): N 102.751 102.751 108.275 -5.524 RESID 66 (G): H 8.344 8.344 8.700 -0.356 RESID 67 (E): N 115.893 115.893 118.473 -2.580 RESID 67 (E): HA 4.141 4.141 4.370 -0.229 RESID 67 (E): H 6.998 6.998 8.287 -1.289 RESID 68 (C): N 113.306 113.306 116.818 -3.512 RESID 68 (C): HA 5.542 5.542 4.541 1.001 RESID 68 (C): H 6.644 6.644 8.517 -1.873 RESID 69 (H): N 121.421 121.421 118.729 2.692 RESID 69 (H): HA 10.514 10.514 5.701 4.813 RESID 69 (H): H 11.614 11.614 8.713 2.901 RESID 70 (K): N 127.268 127.268 121.667 5.601 RESID 70 (K): HA 5.834 5.834 4.677 1.157 RESID 70 (K): H 10.287 10.287 8.167 2.120 N HA C CA CB H RESID 3 (D): -0.237 2.393 ----- ----- ----- 1.969 RESID 4 (I): -2.312 0.750 ----- ----- ----- 1.473 RESID 5 (V): 2.282 0.397 ----- ----- ----- 0.786 RESID 6 (L): 3.020 0.011 ----- ----- ----- 1.280 RESID 7 (K): -0.514 0.588 ----- ----- ----- 0.177 RESID 8 (A): -2.287 0.164 ----- ----- ----- 1.977 RESID 9 (K): 3.363 0.325 ----- ----- ----- 1.282 RESID 10 (N): -3.129 0.343 ----- ----- ----- 1.693 RESID 11 (G): 4.559 ----- ----- ----- ----- 1.829 RESID 12 (D): 11.342 1.898 ----- ----- ----- 1.837 RESID 13 (V): 4.222 1.843 ----- ----- ----- 2.862 RESID 14 (K): 5.596 0.348 ----- ----- ----- 1.546 RESID 15 (F): 1.415 0.993 ----- ----- ----- 1.850 RESID 16 (P): ----- 2.516 ----- ----- ----- ----- RESID 17 (H): 11.787 4.640 ----- ----- ----- 3.679 RESID 18 (K): 8.337 3.470 ----- ----- ----- 5.277 RESID 19 (A): 3.012 1.404 ----- ----- ----- 3.185 RESID 20 (H): 3.568 3.392 ----- ----- ----- 4.345 RESID 21 (Q): 4.744 -0.596 ----- ----- ----- 2.481 RESID 22 (K): -0.937 0.059 ----- ----- ----- 0.508 RESID 23 (A): -2.043 -0.126 ----- ----- ----- -0.039 RESID 24 (V): -1.399 -0.579 ----- ----- ----- 0.675 RESID 25 (P): ----- 0.029 ----- ----- ----- ----- RESID 26 (D): 1.311 -0.346 ----- ----- ----- -0.715 RESID 27 (C): 1.041 -2.013 ----- ----- ----- -0.943 RESID 28 (K): -6.867 1.437 ----- ----- ----- 0.380 RESID 29 (K): -1.533 -0.167 ----- ----- ----- -1.067 RESID 30 (C): -4.319 0.073 ----- ----- ----- -1.110 RESID 31 (H): 2.970 5.434 ----- ----- ----- 4.098 RESID 32 (E): 7.175 1.121 ----- ----- ----- 2.561 RESID 33 (K): -1.362 1.050 ----- ----- ----- 1.745 RESID 34 (G): 3.393 ----- ----- ----- ----- 0.995 RESID 35 (P): ----- 2.117 ----- ----- ----- ----- RESID 37 (K): -1.820 -1.258 ----- ----- ----- -0.747 RESID 38 (I): 3.662 1.408 ----- ----- ----- 1.320 RESID 39 (E): 3.639 -0.017 ----- ----- ----- 0.567 RESID 40 (G): 1.451 ----- ----- ----- ----- 0.677 RESID 41 (F): -3.822 -0.667 ----- ----- ----- -0.567 RESID 42 (G): ----- ----- ----- ----- ----- -2.838 RESID 43 (K): -0.955 -4.297 ----- ----- ----- -1.434 RESID 44 (E): -2.424 2.086 ----- ----- ----- 0.033 RESID 45 (M): 1.157 0.103 ----- ----- ----- 0.348 RESID 46 (A): -1.163 -2.110 ----- ----- ----- -0.155 RESID 47 (H): 2.934 4.016 ----- ----- ----- 4.062 RESID 48 (G): 5.463 ----- ----- ----- ----- 0.700 RESID 49 (K): 5.450 -1.072 ----- ----- ----- 0.795 RESID 50 (G): -1.850 ----- ----- ----- ----- 0.019 RESID 51 (C): ----- -6.149 ----- ----- ----- -3.092 RESID 52 (K): -0.849 0.860 ----- ----- ----- -0.388 RESID 53 (G): -3.966 ----- ----- ----- ----- 0.627 RESID 54 (C): -3.042 0.499 ----- ----- ----- -2.183 RESID 55 (H): 0.083 4.158 ----- ----- ----- 2.492 RESID 56 (E): 1.140 0.811 ----- ----- ----- 1.542 RESID 57 (E): 3.688 0.092 ----- ----- ----- 0.486 RESID 58 (M): -2.946 0.012 ----- ----- ----- 0.815 RESID 59 (K): 1.207 0.177 ----- ----- ----- -0.035 RESID 60 (K): -0.681 -0.645 ----- ----- ----- 0.644 RESID 61 (G): -8.441 ----- ----- ----- ----- -2.000 RESID 62 (P): ----- -0.294 ----- ----- ----- ----- RESID 63 (T): 0.127 0.502 ----- ----- ----- 0.399 RESID 64 (K): 0.786 -0.214 ----- ----- ----- 0.379 RESID 65 (C): -5.403 -5.749 ----- ----- ----- -2.024 RESID 66 (G): -5.524 ----- ----- ----- ----- -0.356 RESID 67 (E): -2.580 -0.229 ----- ----- ----- -1.289 RESID 68 (C): -3.512 1.001 ----- ----- ----- -1.873 RESID 69 (H): 2.692 4.813 ----- ----- ----- 2.901 RESID 70 (K): 5.601 1.157 ----- ----- ----- 2.120 DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 62 Average Difference: -0.837 +/- 4.064 ppm DATA CS_STAT_INFO HA RMS: 2.165 ppm Count: 78 Average Difference: -0.385 +/- 2.144 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: 1.901 ppm Count: 64 Average Difference: -0.784 +/- 1.745 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 122.513 1.854 RESID 2 (D): HA 7.247 7.247 4.233 3.014 RESID 2 (D): H 10.343 10.343 8.674 1.669 RESID 3 (D): N 120.501 120.501 121.519 -1.018 RESID 3 (D): HA 7.279 7.279 4.925 2.354 RESID 3 (D): H 9.546 9.546 8.492 1.054 RESID 4 (I): N 123.994 123.994 126.826 -2.832 RESID 4 (I): HA 5.099 5.099 4.335 0.764 RESID 4 (I): H 10.258 10.258 8.909 1.349 RESID 5 (V): N 129.474 129.474 127.690 1.784 RESID 5 (V): HA 4.932 4.932 4.566 0.366 RESID 5 (V): H 9.384 9.384 8.715 0.669 RESID 6 (L): N 132.431 132.431 130.241 2.190 RESID 6 (L): HA 4.542 4.542 4.379 0.163 RESID 6 (L): H 9.655 9.655 7.845 1.810 RESID 7 (K): N 124.598 124.598 123.549 1.049 RESID 7 (K): HA 4.947 4.947 4.052 0.895 RESID 7 (K): H 8.556 8.556 7.535 1.021 RESID 8 (A): N 124.683 124.683 125.991 -1.308 RESID 8 (A): HA 4.782 4.782 4.587 0.195 RESID 8 (A): H 10.136 10.136 8.100 2.036 RESID 9 (K): N 125.212 125.212 122.509 2.703 RESID 9 (K): HA 4.337 4.337 4.161 0.176 RESID 9 (K): H 10.009 10.009 8.678 1.331 RESID 10 (N): N 114.864 114.864 115.706 -0.842 RESID 10 (N): HA 5.107 5.107 4.879 0.228 RESID 10 (N): H 9.692 9.692 7.798 1.894 RESID 11 (G): N 113.592 113.592 109.968 3.624 RESID 11 (G): H 9.484 9.484 7.785 1.699 RESID 12 (D): N 133.500 133.500 121.563 11.937 RESID 12 (D): HA 6.986 6.986 4.677 2.309 RESID 12 (D): H 10.354 10.354 8.422 1.932 RESID 13 (V): N 122.888 122.888 117.585 5.303 RESID 13 (V): HA 6.764 6.764 4.793 1.971 RESID 13 (V): H 10.729 10.729 8.132 2.597 RESID 14 (K): N 130.045 130.045 128.411 1.634 RESID 14 (K): HA 5.074 5.074 4.333 0.741 RESID 14 (K): H 9.987 9.987 8.561 1.426 RESID 15 (F): N 126.228 126.228 126.004 0.224 RESID 15 (F): HA 5.815 5.815 4.845 0.970 RESID 15 (F): H 9.869 9.869 8.069 1.800 RESID 16 (P): HA 7.385 7.385 4.605 2.780 RESID 17 (H): N 138.291 138.291 126.679 11.612 RESID 17 (H): HA 8.377 8.377 3.661 4.716 RESID 17 (H): H 11.607 11.607 7.987 3.620 RESID 18 (K): N 126.220 126.220 119.735 6.485 RESID 18 (K): HA 7.447 7.447 3.929 3.518 RESID 18 (K): H 12.968 12.968 8.021 4.947 RESID 19 (A): N 124.418 124.418 120.576 3.842 RESID 19 (A): HA 5.578 5.578 4.086 1.492 RESID 19 (A): H 10.987 10.987 8.341 2.646 RESID 20 (H): N 118.446 118.446 115.052 3.394 RESID 20 (H): HA 7.924 7.924 4.505 3.419 RESID 20 (H): H 12.109 12.109 8.258 3.851 RESID 21 (Q): N 121.637 121.637 116.826 4.811 RESID 21 (Q): HA 3.756 3.756 4.324 -0.568 RESID 21 (Q): H 9.883 9.883 7.480 2.403 RESID 22 (K): N 117.108 117.108 117.702 -0.594 RESID 22 (K): HA 4.448 4.448 4.448 -0.000 RESID 22 (K): H 8.086 8.086 7.661 0.425 RESID 23 (A): N 119.728 119.728 121.304 -1.576 RESID 23 (A): HA 4.376 4.376 4.497 -0.121 RESID 23 (A): H 8.047 8.047 7.701 0.346 RESID 24 (V): N 118.949 118.949 117.720 1.229 RESID 24 (V): HA 3.824 3.824 4.546 -0.722 RESID 24 (V): H 8.394 8.394 7.896 0.498 RESID 25 (P): HA 4.223 4.223 4.180 0.043 RESID 26 (D): N 118.341 118.341 118.514 -0.173 RESID 26 (D): HA 4.399 4.399 4.669 -0.270 RESID 26 (D): H 7.169 7.169 8.085 -0.916 RESID 27 (C): N 124.578 124.578 122.903 1.675 RESID 27 (C): HA 2.046 2.046 4.272 -2.226 RESID 27 (C): H 7.468 7.468 8.207 -0.739 RESID 28 (K): N 115.097 115.097 117.858 -2.761 RESID 28 (K): HA 5.514 5.514 4.177 1.337 RESID 28 (K): H 8.329 8.329 8.701 -0.372 RESID 29 (K): N 118.552 118.552 119.762 -1.210 RESID 29 (K): HA 3.787 3.787 4.109 -0.322 RESID 29 (K): H 7.449 7.449 8.333 -0.884 RESID 30 (C): N 111.091 111.091 114.774 -3.683 RESID 30 (C): HA 4.399 4.399 4.499 -0.100 RESID 30 (C): H 6.636 6.636 8.415 -1.779 RESID 31 (H): N 122.497 122.497 119.143 3.354 RESID 31 (H): HA 10.231 10.231 4.501 5.730 RESID 31 (H): H 11.948 11.948 8.076 3.872 RESID 32 (E): N 128.508 128.508 116.639 11.869 RESID 32 (E): HA 5.147 5.147 4.043 1.104 RESID 32 (E): H 10.401 10.401 8.737 1.664 RESID 33 (K): N 117.199 117.199 120.374 -3.175 RESID 33 (K): HA 5.304 5.304 4.315 0.989 RESID 33 (K): H 10.277 10.277 8.325 1.952 RESID 34 (G): N 109.000 109.000 108.910 0.090 RESID 34 (G): H 8.997 8.997 7.802 1.195 RESID 35 (P): HA 6.237 6.237 3.633 2.604 RESID 37 (K): N 118.406 118.406 120.214 -1.808 RESID 37 (K): HA 2.806 2.806 4.042 -1.236 RESID 37 (K): H 7.501 7.501 8.364 -0.863 RESID 38 (I): N 128.016 128.016 124.174 3.842 RESID 38 (I): HA 5.325 5.325 3.929 1.396 RESID 38 (I): H 9.561 9.561 8.102 1.459 RESID 39 (E): N 131.257 131.257 126.839 4.418 RESID 39 (E): HA 4.048 4.048 4.100 -0.052 RESID 39 (E): H 9.317 9.317 8.762 0.555 RESID 40 (G): N 112.897 112.897 112.557 0.340 RESID 40 (G): H 8.977 8.977 8.175 0.802 RESID 41 (F): N 121.371 121.371 123.277 -1.906 RESID 41 (F): HA 3.541 3.541 4.270 -0.729 RESID 41 (F): H 7.595 7.595 7.709 -0.114 RESID 42 (G): H 4.698 4.698 7.170 -2.472 RESID 43 (K): N 121.161 121.161 120.601 0.560 RESID 43 (K): HA -0.118 -0.118 4.063 -4.181 RESID 43 (K): H 7.221 7.221 8.515 -1.294 RESID 44 (E): N 117.347 117.347 119.376 -2.029 RESID 44 (E): HA 6.128 6.128 4.041 2.087 RESID 44 (E): H 8.811 8.811 8.739 0.072 RESID 45 (M): N 119.032 119.032 117.231 1.801 RESID 45 (M): HA 4.195 4.195 4.101 0.094 RESID 45 (M): H 8.202 8.202 7.747 0.455 RESID 46 (A): N 120.454 120.454 121.897 -1.443 RESID 46 (A): HA 1.728 1.728 3.780 -2.052 RESID 46 (A): H 7.585 7.585 7.572 0.013 RESID 47 (H): N 118.598 118.598 116.345 2.253 RESID 47 (H): HA 8.274 8.274 4.278 3.996 RESID 47 (H): H 11.691 11.691 7.556 4.135 RESID 48 (G): N 112.155 112.155 107.117 5.038 RESID 48 (G): H 8.572 8.572 7.219 1.353 RESID 49 (K): N 126.044 126.044 121.558 4.486 RESID 49 (K): HA 3.317 3.317 4.327 -1.010 RESID 49 (K): H 9.177 9.177 8.338 0.839 RESID 50 (G): N 104.401 104.401 105.320 -0.919 RESID 50 (G): H 7.684 7.684 7.614 0.070 RESID 51 (C): HA -1.919 -1.919 4.146 -6.065 RESID 51 (C): H 4.993 4.993 8.219 -3.226 RESID 52 (K): N 121.643 121.643 122.147 -0.504 RESID 52 (K): HA 5.545 5.545 4.681 0.864 RESID 52 (K): H 7.729 7.729 7.927 -0.198 RESID 53 (G): N 104.830 104.830 108.855 -4.025 RESID 53 (G): H 9.306 9.306 8.742 0.564 RESID 54 (C): N 118.874 118.874 121.343 -2.469 RESID 54 (C): HA 4.415 4.415 3.971 0.444 RESID 54 (C): H 6.172 6.172 8.118 -1.946 RESID 55 (H): N 119.047 119.047 119.057 -0.010 RESID 55 (H): HA 8.557 8.557 4.385 4.172 RESID 55 (H): H 10.083 10.083 7.962 2.121 RESID 56 (E): N 119.125 119.125 118.805 0.320 RESID 56 (E): HA 4.780 4.780 3.972 0.808 RESID 56 (E): H 9.871 9.871 8.368 1.503 RESID 57 (E): N 120.962 120.962 118.962 2.000 RESID 57 (E): HA 4.301 4.301 4.200 0.101 RESID 57 (E): H 8.337 8.337 7.999 0.338 RESID 58 (M): N 114.871 114.871 117.277 -2.406 RESID 58 (M): HA 4.270 4.270 4.235 0.035 RESID 58 (M): H 9.289 9.289 8.397 0.892 RESID 59 (K): N 115.252 115.252 113.591 1.661 RESID 59 (K): HA 4.191 4.191 3.995 0.196 RESID 59 (K): H 8.157 8.157 8.305 -0.147 RESID 60 (K): N 118.225 118.225 117.438 0.787 RESID 60 (K): HA 3.865 3.865 4.568 -0.703 RESID 60 (K): H 8.245 8.245 7.477 0.768 RESID 61 (G): N 102.395 102.395 109.200 -6.805 RESID 61 (G): H 6.115 6.115 8.276 -2.161 RESID 62 (P): HA 4.514 4.514 4.714 -0.200 RESID 63 (T): N 111.336 111.336 111.754 -0.418 RESID 63 (T): HA 4.951 4.951 4.434 0.517 RESID 63 (T): H 8.757 8.757 8.209 0.548 RESID 64 (K): N 123.633 123.633 123.023 0.610 RESID 64 (K): HA 4.001 4.001 4.320 -0.319 RESID 64 (K): H 8.034 8.034 8.279 -0.245 RESID 65 (C): N 116.426 116.426 119.804 -3.378 RESID 65 (C): HA -1.385 -1.385 4.435 -5.820 RESID 65 (C): H 6.648 6.648 8.785 -2.137 RESID 66 (G): N 102.751 102.751 108.907 -6.156 RESID 66 (G): H 8.344 8.344 8.753 -0.409 RESID 67 (E): N 115.893 115.893 118.778 -2.885 RESID 67 (E): HA 4.141 4.141 4.377 -0.236 RESID 67 (E): H 6.998 6.998 8.265 -1.267 RESID 68 (C): N 113.306 113.306 116.858 -3.552 RESID 68 (C): HA 5.542 5.542 4.409 1.133 RESID 68 (C): H 6.644 6.644 8.330 -1.686 RESID 69 (H): N 121.421 121.421 118.445 2.976 RESID 69 (H): HA 10.514 10.514 5.539 4.975 RESID 69 (H): H 11.614 11.614 8.771 2.843 RESID 70 (K): N 127.268 127.268 122.636 4.632 RESID 70 (K): HA 5.834 5.834 4.712 1.122 RESID 70 (K): H 10.287 10.287 8.014 2.273 N HA C CA CB H RESID 3 (D): -1.018 2.354 ----- ----- ----- 1.054 RESID 4 (I): -2.832 0.764 ----- ----- ----- 1.349 RESID 5 (V): 1.784 0.366 ----- ----- ----- 0.669 RESID 6 (L): 2.190 0.163 ----- ----- ----- 1.810 RESID 7 (K): 1.049 0.895 ----- ----- ----- 1.021 RESID 8 (A): -1.308 0.195 ----- ----- ----- 2.036 RESID 9 (K): 2.703 0.176 ----- ----- ----- 1.331 RESID 10 (N): -0.842 0.228 ----- ----- ----- 1.894 RESID 11 (G): 3.624 ----- ----- ----- ----- 1.699 RESID 12 (D): 11.937 2.309 ----- ----- ----- 1.932 RESID 13 (V): 5.303 1.971 ----- ----- ----- 2.597 RESID 14 (K): 1.634 0.741 ----- ----- ----- 1.426 RESID 15 (F): 0.224 0.970 ----- ----- ----- 1.800 RESID 16 (P): ----- 2.780 ----- ----- ----- ----- RESID 17 (H): 11.612 4.716 ----- ----- ----- 3.620 RESID 18 (K): 6.485 3.518 ----- ----- ----- 4.947 RESID 19 (A): 3.842 1.492 ----- ----- ----- 2.646 RESID 20 (H): 3.394 3.419 ----- ----- ----- 3.851 RESID 21 (Q): 4.811 -0.568 ----- ----- ----- 2.403 RESID 22 (K): -0.594 -0.000 ----- ----- ----- 0.425 RESID 23 (A): -1.576 -0.121 ----- ----- ----- 0.346 RESID 24 (V): 1.229 -0.722 ----- ----- ----- 0.498 RESID 25 (P): ----- 0.043 ----- ----- ----- ----- RESID 26 (D): -0.173 -0.270 ----- ----- ----- -0.916 RESID 27 (C): 1.675 -2.226 ----- ----- ----- -0.739 RESID 28 (K): -2.761 1.337 ----- ----- ----- -0.372 RESID 29 (K): -1.210 -0.322 ----- ----- ----- -0.884 RESID 30 (C): -3.683 -0.100 ----- ----- ----- -1.779 RESID 31 (H): 3.354 5.730 ----- ----- ----- 3.872 RESID 32 (E): 11.869 1.104 ----- ----- ----- 1.664 RESID 33 (K): -3.175 0.989 ----- ----- ----- 1.952 RESID 34 (G): 0.090 ----- ----- ----- ----- 1.195 RESID 35 (P): ----- 2.604 ----- ----- ----- ----- RESID 37 (K): -1.808 -1.236 ----- ----- ----- -0.863 RESID 38 (I): 3.842 1.396 ----- ----- ----- 1.459 RESID 39 (E): 4.418 -0.052 ----- ----- ----- 0.555 RESID 40 (G): 0.340 ----- ----- ----- ----- 0.802 RESID 41 (F): -1.906 -0.729 ----- ----- ----- -0.114 RESID 42 (G): ----- ----- ----- ----- ----- -2.472 RESID 43 (K): 0.560 -4.181 ----- ----- ----- -1.294 RESID 44 (E): -2.029 2.087 ----- ----- ----- 0.072 RESID 45 (M): 1.801 0.094 ----- ----- ----- 0.455 RESID 46 (A): -1.443 -2.052 ----- ----- ----- 0.013 RESID 47 (H): 2.253 3.996 ----- ----- ----- 4.135 RESID 48 (G): 5.038 ----- ----- ----- ----- 1.353 RESID 49 (K): 4.486 -1.010 ----- ----- ----- 0.839 RESID 50 (G): -0.919 ----- ----- ----- ----- 0.070 RESID 51 (C): ----- -6.065 ----- ----- ----- -3.226 RESID 52 (K): -0.504 0.864 ----- ----- ----- -0.198 RESID 53 (G): -4.025 ----- ----- ----- ----- 0.564 RESID 54 (C): -2.469 0.444 ----- ----- ----- -1.946 RESID 55 (H): -0.010 4.172 ----- ----- ----- 2.121 RESID 56 (E): 0.320 0.808 ----- ----- ----- 1.503 RESID 57 (E): 2.000 0.101 ----- ----- ----- 0.338 RESID 58 (M): -2.406 0.035 ----- ----- ----- 0.892 RESID 59 (K): 1.661 0.196 ----- ----- ----- -0.147 RESID 60 (K): 0.787 -0.703 ----- ----- ----- 0.768 RESID 61 (G): -6.805 ----- ----- ----- ----- -2.161 RESID 62 (P): ----- -0.200 ----- ----- ----- ----- RESID 63 (T): -0.418 0.517 ----- ----- ----- 0.548 RESID 64 (K): 0.610 -0.319 ----- ----- ----- -0.245 RESID 65 (C): -3.378 -5.820 ----- ----- ----- -2.137 RESID 66 (G): -6.156 ----- ----- ----- ----- -0.409 RESID 67 (E): -2.885 -0.236 ----- ----- ----- -1.267 RESID 68 (C): -3.552 1.133 ----- ----- ----- -1.686 RESID 69 (H): 2.976 4.975 ----- ----- ----- 2.843 RESID 70 (K): 4.632 1.122 ----- ----- ----- 2.273 DATA CS_STAT_INFO N RMS: 3.856 ppm Count: 62 Average Difference: -0.911 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 2.207 ppm Count: 78 Average Difference: -0.427 +/- 2.179 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: 1.831 ppm Count: 64 Average Difference: -0.757 +/- 1.680 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 120.702 3.665 RESID 2 (D): HA 7.247 7.247 4.259 2.988 RESID 2 (D): H 10.343 10.343 8.748 1.595 RESID 3 (D): N 120.501 120.501 120.008 0.493 RESID 3 (D): HA 7.279 7.279 4.942 2.337 RESID 3 (D): H 9.546 9.546 8.437 1.109 RESID 4 (I): N 123.994 123.994 123.391 0.603 RESID 4 (I): HA 5.099 5.099 4.333 0.766 RESID 4 (I): H 10.258 10.258 8.417 1.841 RESID 5 (V): N 129.474 129.474 127.724 1.750 RESID 5 (V): HA 4.932 4.932 4.431 0.501 RESID 5 (V): H 9.384 9.384 8.736 0.648 RESID 6 (L): N 132.431 132.431 130.245 2.186 RESID 6 (L): HA 4.542 4.542 4.520 0.022 RESID 6 (L): H 9.655 9.655 8.379 1.276 RESID 7 (K): N 124.598 124.598 121.081 3.517 RESID 7 (K): HA 4.947 4.947 4.240 0.707 RESID 7 (K): H 8.556 8.556 7.829 0.727 RESID 8 (A): N 124.683 124.683 126.291 -1.608 RESID 8 (A): HA 4.782 4.782 4.515 0.267 RESID 8 (A): H 10.136 10.136 8.035 2.101 RESID 9 (K): N 125.212 125.212 118.990 6.222 RESID 9 (K): HA 4.337 4.337 4.170 0.167 RESID 9 (K): H 10.009 10.009 8.471 1.538 RESID 10 (N): N 114.864 114.864 118.247 -3.383 RESID 10 (N): HA 5.107 5.107 4.735 0.372 RESID 10 (N): H 9.692 9.692 7.975 1.717 RESID 11 (G): N 113.592 113.592 110.725 2.867 RESID 11 (G): H 9.484 9.484 7.712 1.772 RESID 12 (D): N 133.500 133.500 121.694 11.806 RESID 12 (D): HA 6.986 6.986 4.737 2.249 RESID 12 (D): H 10.354 10.354 8.490 1.864 RESID 13 (V): N 122.888 122.888 119.349 3.539 RESID 13 (V): HA 6.764 6.764 4.910 1.854 RESID 13 (V): H 10.729 10.729 8.086 2.643 RESID 14 (K): N 130.045 130.045 128.835 1.210 RESID 14 (K): HA 5.074 5.074 4.493 0.581 RESID 14 (K): H 9.987 9.987 8.249 1.738 RESID 15 (F): N 126.228 126.228 126.143 0.085 RESID 15 (F): HA 5.815 5.815 5.019 0.796 RESID 15 (F): H 9.869 9.869 8.223 1.646 RESID 16 (P): HA 7.385 7.385 4.589 2.796 RESID 17 (H): N 138.291 138.291 126.258 12.033 RESID 17 (H): HA 8.377 8.377 3.671 4.706 RESID 17 (H): H 11.607 11.607 8.118 3.489 RESID 18 (K): N 126.220 126.220 119.802 6.418 RESID 18 (K): HA 7.447 7.447 3.889 3.558 RESID 18 (K): H 12.968 12.968 7.953 5.015 RESID 19 (A): N 124.418 124.418 120.632 3.786 RESID 19 (A): HA 5.578 5.578 4.140 1.438 RESID 19 (A): H 10.987 10.987 8.336 2.651 RESID 20 (H): N 118.446 118.446 115.985 2.461 RESID 20 (H): HA 7.924 7.924 4.584 3.340 RESID 20 (H): H 12.109 12.109 7.993 4.116 RESID 21 (Q): N 121.637 121.637 117.461 4.176 RESID 21 (Q): HA 3.756 3.756 4.344 -0.588 RESID 21 (Q): H 9.883 9.883 7.381 2.502 RESID 22 (K): N 117.108 117.108 118.810 -1.702 RESID 22 (K): HA 4.448 4.448 4.485 -0.037 RESID 22 (K): H 8.086 8.086 7.828 0.258 RESID 23 (A): N 119.728 119.728 121.620 -1.892 RESID 23 (A): HA 4.376 4.376 4.448 -0.072 RESID 23 (A): H 8.047 8.047 8.191 -0.144 RESID 24 (V): N 118.949 118.949 116.916 2.033 RESID 24 (V): HA 3.824 3.824 4.490 -0.666 RESID 24 (V): H 8.394 8.394 7.531 0.863 RESID 25 (P): HA 4.223 4.223 4.220 0.003 RESID 26 (D): N 118.341 118.341 115.398 2.943 RESID 26 (D): HA 4.399 4.399 4.739 -0.340 RESID 26 (D): H 7.169 7.169 7.807 -0.638 RESID 27 (C): N 124.578 124.578 125.270 -0.692 RESID 27 (C): HA 2.046 2.046 4.149 -2.103 RESID 27 (C): H 7.468 7.468 9.006 -1.538 RESID 28 (K): N 115.097 115.097 119.099 -4.002 RESID 28 (K): HA 5.514 5.514 4.272 1.242 RESID 28 (K): H 8.329 8.329 8.172 0.157 RESID 29 (K): N 118.552 118.552 119.642 -1.090 RESID 29 (K): HA 3.787 3.787 3.982 -0.195 RESID 29 (K): H 7.449 7.449 8.352 -0.903 RESID 30 (C): N 111.091 111.091 112.950 -1.859 RESID 30 (C): HA 4.399 4.399 4.545 -0.146 RESID 30 (C): H 6.636 6.636 7.625 -0.989 RESID 31 (H): N 122.497 122.497 120.140 2.357 RESID 31 (H): HA 10.231 10.231 4.874 5.357 RESID 31 (H): H 11.948 11.948 8.017 3.931 RESID 32 (E): N 128.508 128.508 121.237 7.271 RESID 32 (E): HA 5.147 5.147 4.030 1.117 RESID 32 (E): H 10.401 10.401 7.907 2.494 RESID 33 (K): N 117.199 117.199 118.379 -1.180 RESID 33 (K): HA 5.304 5.304 4.345 0.959 RESID 33 (K): H 10.277 10.277 8.360 1.917 RESID 34 (G): N 109.000 109.000 104.781 4.219 RESID 34 (G): H 8.997 8.997 7.895 1.102 RESID 35 (P): HA 6.237 6.237 3.909 2.328 RESID 37 (K): N 118.406 118.406 120.327 -1.921 RESID 37 (K): HA 2.806 2.806 4.066 -1.260 RESID 37 (K): H 7.501 7.501 8.310 -0.809 RESID 38 (I): N 128.016 128.016 124.442 3.574 RESID 38 (I): HA 5.325 5.325 3.939 1.386 RESID 38 (I): H 9.561 9.561 8.198 1.363 RESID 39 (E): N 131.257 131.257 127.864 3.393 RESID 39 (E): HA 4.048 4.048 4.090 -0.042 RESID 39 (E): H 9.317 9.317 8.773 0.544 RESID 40 (G): N 112.897 112.897 111.959 0.938 RESID 40 (G): H 8.977 8.977 8.418 0.559 RESID 41 (F): N 121.371 121.371 125.607 -4.236 RESID 41 (F): HA 3.541 3.541 4.273 -0.732 RESID 41 (F): H 7.595 7.595 8.276 -0.681 RESID 42 (G): H 4.698 4.698 7.231 -2.533 RESID 43 (K): N 121.161 121.161 120.679 0.482 RESID 43 (K): HA -0.118 -0.118 4.137 -4.255 RESID 43 (K): H 7.221 7.221 8.430 -1.209 RESID 44 (E): N 117.347 117.347 119.745 -2.398 RESID 44 (E): HA 6.128 6.128 4.093 2.035 RESID 44 (E): H 8.811 8.811 8.569 0.242 RESID 45 (M): N 119.032 119.032 116.088 2.944 RESID 45 (M): HA 4.195 4.195 4.057 0.138 RESID 45 (M): H 8.202 8.202 7.833 0.369 RESID 46 (A): N 120.454 120.454 121.879 -1.425 RESID 46 (A): HA 1.728 1.728 3.800 -2.072 RESID 46 (A): H 7.585 7.585 7.794 -0.209 RESID 47 (H): N 118.598 118.598 115.882 2.716 RESID 47 (H): HA 8.274 8.274 4.324 3.950 RESID 47 (H): H 11.691 11.691 7.551 4.140 RESID 48 (G): N 112.155 112.155 108.036 4.119 RESID 48 (G): H 8.572 8.572 7.348 1.224 RESID 49 (K): N 126.044 126.044 121.313 4.731 RESID 49 (K): HA 3.317 3.317 4.335 -1.018 RESID 49 (K): H 9.177 9.177 8.351 0.826 RESID 50 (G): N 104.401 104.401 106.044 -1.643 RESID 50 (G): H 7.684 7.684 7.682 0.002 RESID 51 (C): HA -1.919 -1.919 4.152 -6.071 RESID 51 (C): H 4.993 4.993 8.242 -3.249 RESID 52 (K): N 121.643 121.643 121.995 -0.352 RESID 52 (K): HA 5.545 5.545 4.732 0.813 RESID 52 (K): H 7.729 7.729 8.018 -0.289 RESID 53 (G): N 104.830 104.830 109.128 -4.298 RESID 53 (G): H 9.306 9.306 8.809 0.497 RESID 54 (C): N 118.874 118.874 122.578 -3.704 RESID 54 (C): HA 4.415 4.415 3.961 0.454 RESID 54 (C): H 6.172 6.172 8.321 -2.149 RESID 55 (H): N 119.047 119.047 119.070 -0.023 RESID 55 (H): HA 8.557 8.557 4.429 4.128 RESID 55 (H): H 10.083 10.083 7.980 2.103 RESID 56 (E): N 119.125 119.125 117.871 1.254 RESID 56 (E): HA 4.780 4.780 4.093 0.687 RESID 56 (E): H 9.871 9.871 8.065 1.806 RESID 57 (E): N 120.962 120.962 118.623 2.339 RESID 57 (E): HA 4.301 4.301 4.205 0.096 RESID 57 (E): H 8.337 8.337 8.138 0.199 RESID 58 (M): N 114.871 114.871 117.609 -2.738 RESID 58 (M): HA 4.270 4.270 4.253 0.017 RESID 58 (M): H 9.289 9.289 8.454 0.835 RESID 59 (K): N 115.252 115.252 113.505 1.747 RESID 59 (K): HA 4.191 4.191 3.978 0.213 RESID 59 (K): H 8.157 8.157 8.028 0.129 RESID 60 (K): N 118.225 118.225 117.580 0.645 RESID 60 (K): HA 3.865 3.865 4.576 -0.711 RESID 60 (K): H 8.245 8.245 7.543 0.702 RESID 61 (G): N 102.395 102.395 109.294 -6.899 RESID 61 (G): H 6.115 6.115 8.274 -2.159 RESID 62 (P): HA 4.514 4.514 4.761 -0.247 RESID 63 (T): N 111.336 111.336 111.672 -0.336 RESID 63 (T): HA 4.951 4.951 4.453 0.498 RESID 63 (T): H 8.757 8.757 8.434 0.323 RESID 64 (K): N 123.633 123.633 122.861 0.772 RESID 64 (K): HA 4.001 4.001 4.323 -0.322 RESID 64 (K): H 8.034 8.034 7.913 0.121 RESID 65 (C): N 116.426 116.426 119.947 -3.521 RESID 65 (C): HA -1.385 -1.385 4.446 -5.831 RESID 65 (C): H 6.648 6.648 8.771 -2.123 RESID 66 (G): N 102.751 102.751 108.623 -5.872 RESID 66 (G): H 8.344 8.344 8.763 -0.419 RESID 67 (E): N 115.893 115.893 119.014 -3.121 RESID 67 (E): HA 4.141 4.141 4.329 -0.188 RESID 67 (E): H 6.998 6.998 8.313 -1.315 RESID 68 (C): N 113.306 113.306 115.958 -2.652 RESID 68 (C): HA 5.542 5.542 4.443 1.099 RESID 68 (C): H 6.644 6.644 8.465 -1.821 RESID 69 (H): N 121.421 121.421 119.219 2.202 RESID 69 (H): HA 10.514 10.514 5.623 4.891 RESID 69 (H): H 11.614 11.614 8.799 2.815 RESID 70 (K): N 127.268 127.268 123.946 3.322 RESID 70 (K): HA 5.834 5.834 4.714 1.120 RESID 70 (K): H 10.287 10.287 8.010 2.277 N HA C CA CB H RESID 3 (D): 0.493 2.337 ----- ----- ----- 1.109 RESID 4 (I): 0.603 0.766 ----- ----- ----- 1.841 RESID 5 (V): 1.750 0.501 ----- ----- ----- 0.648 RESID 6 (L): 2.186 0.022 ----- ----- ----- 1.276 RESID 7 (K): 3.517 0.707 ----- ----- ----- 0.727 RESID 8 (A): -1.608 0.267 ----- ----- ----- 2.101 RESID 9 (K): 6.222 0.167 ----- ----- ----- 1.538 RESID 10 (N): -3.383 0.372 ----- ----- ----- 1.717 RESID 11 (G): 2.867 ----- ----- ----- ----- 1.772 RESID 12 (D): 11.806 2.249 ----- ----- ----- 1.864 RESID 13 (V): 3.539 1.854 ----- ----- ----- 2.643 RESID 14 (K): 1.210 0.581 ----- ----- ----- 1.738 RESID 15 (F): 0.085 0.796 ----- ----- ----- 1.646 RESID 16 (P): ----- 2.796 ----- ----- ----- ----- RESID 17 (H): 12.033 4.706 ----- ----- ----- 3.489 RESID 18 (K): 6.418 3.558 ----- ----- ----- 5.015 RESID 19 (A): 3.786 1.438 ----- ----- ----- 2.651 RESID 20 (H): 2.461 3.340 ----- ----- ----- 4.116 RESID 21 (Q): 4.176 -0.588 ----- ----- ----- 2.502 RESID 22 (K): -1.702 -0.037 ----- ----- ----- 0.258 RESID 23 (A): -1.892 -0.072 ----- ----- ----- -0.144 RESID 24 (V): 2.033 -0.666 ----- ----- ----- 0.863 RESID 25 (P): ----- 0.003 ----- ----- ----- ----- RESID 26 (D): 2.943 -0.340 ----- ----- ----- -0.638 RESID 27 (C): -0.692 -2.103 ----- ----- ----- -1.538 RESID 28 (K): -4.002 1.242 ----- ----- ----- 0.157 RESID 29 (K): -1.090 -0.195 ----- ----- ----- -0.903 RESID 30 (C): -1.859 -0.146 ----- ----- ----- -0.989 RESID 31 (H): 2.357 5.357 ----- ----- ----- 3.931 RESID 32 (E): 7.271 1.117 ----- ----- ----- 2.494 RESID 33 (K): -1.180 0.959 ----- ----- ----- 1.917 RESID 34 (G): 4.219 ----- ----- ----- ----- 1.102 RESID 35 (P): ----- 2.328 ----- ----- ----- ----- RESID 37 (K): -1.921 -1.260 ----- ----- ----- -0.809 RESID 38 (I): 3.574 1.386 ----- ----- ----- 1.363 RESID 39 (E): 3.393 -0.042 ----- ----- ----- 0.544 RESID 40 (G): 0.938 ----- ----- ----- ----- 0.559 RESID 41 (F): -4.236 -0.732 ----- ----- ----- -0.681 RESID 42 (G): ----- ----- ----- ----- ----- -2.533 RESID 43 (K): 0.482 -4.255 ----- ----- ----- -1.209 RESID 44 (E): -2.398 2.035 ----- ----- ----- 0.242 RESID 45 (M): 2.944 0.138 ----- ----- ----- 0.369 RESID 46 (A): -1.425 -2.072 ----- ----- ----- -0.209 RESID 47 (H): 2.716 3.950 ----- ----- ----- 4.140 RESID 48 (G): 4.119 ----- ----- ----- ----- 1.224 RESID 49 (K): 4.731 -1.018 ----- ----- ----- 0.826 RESID 50 (G): -1.643 ----- ----- ----- ----- 0.002 RESID 51 (C): ----- -6.071 ----- ----- ----- -3.249 RESID 52 (K): -0.352 0.813 ----- ----- ----- -0.289 RESID 53 (G): -4.298 ----- ----- ----- ----- 0.497 RESID 54 (C): -3.704 0.454 ----- ----- ----- -2.149 RESID 55 (H): -0.023 4.128 ----- ----- ----- 2.103 RESID 56 (E): 1.254 0.687 ----- ----- ----- 1.806 RESID 57 (E): 2.339 0.096 ----- ----- ----- 0.199 RESID 58 (M): -2.738 0.017 ----- ----- ----- 0.835 RESID 59 (K): 1.747 0.213 ----- ----- ----- 0.129 RESID 60 (K): 0.645 -0.711 ----- ----- ----- 0.702 RESID 61 (G): -6.899 ----- ----- ----- ----- -2.159 RESID 62 (P): ----- -0.247 ----- ----- ----- ----- RESID 63 (T): -0.336 0.498 ----- ----- ----- 0.323 RESID 64 (K): 0.772 -0.322 ----- ----- ----- 0.121 RESID 65 (C): -3.521 -5.831 ----- ----- ----- -2.123 RESID 66 (G): -5.872 ----- ----- ----- ----- -0.419 RESID 67 (E): -3.121 -0.188 ----- ----- ----- -1.315 RESID 68 (C): -2.652 1.099 ----- ----- ----- -1.821 RESID 69 (H): 2.202 4.891 ----- ----- ----- 2.815 RESID 70 (K): 3.322 1.120 ----- ----- ----- 2.277 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 62 Average Difference: -0.940 +/- 3.681 ppm DATA CS_STAT_INFO HA RMS: 2.171 ppm Count: 78 Average Difference: -0.401 +/- 2.148 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: 1.860 ppm Count: 64 Average Difference: -0.760 +/- 1.711 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.204 6.163 RESID 2 (D): HA 7.247 7.247 4.740 2.507 RESID 2 (D): H 10.343 10.343 8.306 2.037 RESID 3 (D): N 120.501 120.501 119.629 0.872 RESID 3 (D): HA 7.279 7.279 4.876 2.403 RESID 3 (D): H 9.546 9.546 8.020 1.526 RESID 4 (I): N 123.994 123.994 124.491 -0.497 RESID 4 (I): HA 5.099 5.099 4.371 0.728 RESID 4 (I): H 10.258 10.258 9.074 1.184 RESID 5 (V): N 129.474 129.474 127.718 1.756 RESID 5 (V): HA 4.932 4.932 4.702 0.230 RESID 5 (V): H 9.384 9.384 8.715 0.669 RESID 6 (L): N 132.431 132.431 129.473 2.958 RESID 6 (L): HA 4.542 4.542 4.620 -0.078 RESID 6 (L): H 9.655 9.655 8.155 1.500 RESID 7 (K): N 124.598 124.598 124.902 -0.304 RESID 7 (K): HA 4.947 4.947 4.063 0.884 RESID 7 (K): H 8.556 8.556 8.054 0.502 RESID 8 (A): N 124.683 124.683 126.314 -1.631 RESID 8 (A): HA 4.782 4.782 4.658 0.124 RESID 8 (A): H 10.136 10.136 8.135 2.001 RESID 9 (K): N 125.212 125.212 120.752 4.460 RESID 9 (K): HA 4.337 4.337 4.305 0.032 RESID 9 (K): H 10.009 10.009 8.568 1.441 RESID 10 (N): N 114.864 114.864 117.627 -2.763 RESID 10 (N): HA 5.107 5.107 4.744 0.363 RESID 10 (N): H 9.692 9.692 8.036 1.656 RESID 11 (G): N 113.592 113.592 109.519 4.073 RESID 11 (G): H 9.484 9.484 8.202 1.282 RESID 12 (D): N 133.500 133.500 122.736 10.764 RESID 12 (D): HA 6.986 6.986 4.749 2.237 RESID 12 (D): H 10.354 10.354 8.422 1.932 RESID 13 (V): N 122.888 122.888 117.348 5.540 RESID 13 (V): HA 6.764 6.764 4.884 1.880 RESID 13 (V): H 10.729 10.729 8.040 2.689 RESID 14 (K): N 130.045 130.045 126.681 3.364 RESID 14 (K): HA 5.074 5.074 4.561 0.513 RESID 14 (K): H 9.987 9.987 8.655 1.332 RESID 15 (F): N 126.228 126.228 125.894 0.334 RESID 15 (F): HA 5.815 5.815 4.977 0.838 RESID 15 (F): H 9.869 9.869 8.296 1.573 RESID 16 (P): HA 7.385 7.385 4.791 2.594 RESID 17 (H): N 138.291 138.291 126.852 11.439 RESID 17 (H): HA 8.377 8.377 3.738 4.639 RESID 17 (H): H 11.607 11.607 8.187 3.420 RESID 18 (K): N 126.220 126.220 119.245 6.975 RESID 18 (K): HA 7.447 7.447 3.994 3.453 RESID 18 (K): H 12.968 12.968 7.929 5.039 RESID 19 (A): N 124.418 124.418 121.183 3.235 RESID 19 (A): HA 5.578 5.578 4.188 1.390 RESID 19 (A): H 10.987 10.987 7.527 3.460 RESID 20 (H): N 118.446 118.446 115.788 2.658 RESID 20 (H): HA 7.924 7.924 4.472 3.452 RESID 20 (H): H 12.109 12.109 7.951 4.158 RESID 21 (Q): N 121.637 121.637 116.140 5.497 RESID 21 (Q): HA 3.756 3.756 4.358 -0.602 RESID 21 (Q): H 9.883 9.883 7.277 2.606 RESID 22 (K): N 117.108 117.108 118.507 -1.399 RESID 22 (K): HA 4.448 4.448 4.415 0.033 RESID 22 (K): H 8.086 8.086 7.558 0.528 RESID 23 (A): N 119.728 119.728 121.124 -1.396 RESID 23 (A): HA 4.376 4.376 4.540 -0.164 RESID 23 (A): H 8.047 8.047 7.763 0.284 RESID 24 (V): N 118.949 118.949 117.574 1.375 RESID 24 (V): HA 3.824 3.824 4.438 -0.614 RESID 24 (V): H 8.394 8.394 7.534 0.860 RESID 25 (P): HA 4.223 4.223 4.195 0.028 RESID 26 (D): N 118.341 118.341 115.883 2.458 RESID 26 (D): HA 4.399 4.399 4.620 -0.221 RESID 26 (D): H 7.169 7.169 7.704 -0.535 RESID 27 (C): N 124.578 124.578 122.421 2.157 RESID 27 (C): HA 2.046 2.046 4.234 -2.188 RESID 27 (C): H 7.468 7.468 8.374 -0.906 RESID 28 (K): N 115.097 115.097 117.282 -2.185 RESID 28 (K): HA 5.514 5.514 4.001 1.513 RESID 28 (K): H 8.329 8.329 8.786 -0.457 RESID 29 (K): N 118.552 118.552 118.972 -0.420 RESID 29 (K): HA 3.787 3.787 4.227 -0.440 RESID 29 (K): H 7.449 7.449 8.473 -1.024 RESID 30 (C): N 111.091 111.091 114.463 -3.372 RESID 30 (C): HA 4.399 4.399 4.635 -0.236 RESID 30 (C): H 6.636 6.636 8.224 -1.588 RESID 31 (H): N 122.497 122.497 120.735 1.762 RESID 31 (H): HA 10.231 10.231 4.365 5.866 RESID 31 (H): H 11.948 11.948 8.075 3.873 RESID 32 (E): N 128.508 128.508 117.773 10.735 RESID 32 (E): HA 5.147 5.147 4.347 0.800 RESID 32 (E): H 10.401 10.401 8.261 2.140 RESID 33 (K): N 117.199 117.199 117.704 -0.505 RESID 33 (K): HA 5.304 5.304 4.105 1.199 RESID 33 (K): H 10.277 10.277 8.376 1.901 RESID 34 (G): N 109.000 109.000 108.144 0.856 RESID 34 (G): H 8.997 8.997 7.979 1.018 RESID 35 (P): HA 6.237 6.237 3.916 2.321 RESID 37 (K): N 118.406 118.406 120.581 -2.175 RESID 37 (K): HA 2.806 2.806 4.328 -1.522 RESID 37 (K): H 7.501 7.501 8.142 -0.641 RESID 38 (I): N 128.016 128.016 125.884 2.132 RESID 38 (I): HA 5.325 5.325 4.187 1.138 RESID 38 (I): H 9.561 9.561 8.464 1.097 RESID 39 (E): N 131.257 131.257 126.220 5.037 RESID 39 (E): HA 4.048 4.048 3.996 0.052 RESID 39 (E): H 9.317 9.317 8.672 0.645 RESID 40 (G): N 112.897 112.897 108.320 4.577 RESID 40 (G): H 8.977 8.977 8.226 0.751 RESID 41 (F): N 121.371 121.371 123.011 -1.640 RESID 41 (F): HA 3.541 3.541 4.625 -1.084 RESID 41 (F): H 7.595 7.595 7.910 -0.315 RESID 42 (G): H 4.698 4.698 7.198 -2.500 RESID 43 (K): N 121.161 121.161 119.762 1.399 RESID 43 (K): HA -0.118 -0.118 3.691 -3.809 RESID 43 (K): H 7.221 7.221 8.217 -0.996 RESID 44 (E): N 117.347 117.347 117.975 -0.628 RESID 44 (E): HA 6.128 6.128 4.026 2.102 RESID 44 (E): H 8.811 8.811 8.537 0.274 RESID 45 (M): N 119.032 119.032 115.987 3.045 RESID 45 (M): HA 4.195 4.195 4.119 0.076 RESID 45 (M): H 8.202 8.202 7.132 1.070 RESID 46 (A): N 120.454 120.454 121.855 -1.401 RESID 46 (A): HA 1.728 1.728 4.129 -2.401 RESID 46 (A): H 7.585 7.585 7.490 0.095 RESID 47 (H): N 118.598 118.598 116.789 1.809 RESID 47 (H): HA 8.274 8.274 4.265 4.009 RESID 47 (H): H 11.691 11.691 7.604 4.087 RESID 48 (G): N 112.155 112.155 108.128 4.027 RESID 48 (G): H 8.572 8.572 7.500 1.072 RESID 49 (K): N 126.044 126.044 121.411 4.633 RESID 49 (K): HA 3.317 3.317 4.335 -1.018 RESID 49 (K): H 9.177 9.177 8.392 0.785 RESID 50 (G): N 104.401 104.401 105.089 -0.688 RESID 50 (G): H 7.684 7.684 7.572 0.112 RESID 51 (C): HA -1.919 -1.919 4.168 -6.087 RESID 51 (C): H 4.993 4.993 8.173 -3.180 RESID 52 (K): N 121.643 121.643 122.503 -0.860 RESID 52 (K): HA 5.545 5.545 4.707 0.838 RESID 52 (K): H 7.729 7.729 7.898 -0.169 RESID 53 (G): N 104.830 104.830 109.011 -4.181 RESID 53 (G): H 9.306 9.306 8.807 0.499 RESID 54 (C): N 118.874 118.874 121.191 -2.317 RESID 54 (C): HA 4.415 4.415 4.059 0.356 RESID 54 (C): H 6.172 6.172 8.307 -2.135 RESID 55 (H): N 119.047 119.047 119.108 -0.061 RESID 55 (H): HA 8.557 8.557 4.534 4.023 RESID 55 (H): H 10.083 10.083 7.655 2.428 RESID 56 (E): N 119.125 119.125 117.105 2.020 RESID 56 (E): HA 4.780 4.780 4.232 0.548 RESID 56 (E): H 9.871 9.871 8.389 1.482 RESID 57 (E): N 120.962 120.962 118.985 1.977 RESID 57 (E): HA 4.301 4.301 4.282 0.019 RESID 57 (E): H 8.337 8.337 8.346 -0.009 RESID 58 (M): N 114.871 114.871 116.870 -1.999 RESID 58 (M): HA 4.270 4.270 4.472 -0.202 RESID 58 (M): H 9.289 9.289 8.105 1.184 RESID 59 (K): N 115.252 115.252 117.273 -2.021 RESID 59 (K): HA 4.191 4.191 4.179 0.012 RESID 59 (K): H 8.157 8.157 8.263 -0.106 RESID 60 (K): N 118.225 118.225 118.249 -0.024 RESID 60 (K): HA 3.865 3.865 4.614 -0.749 RESID 60 (K): H 8.245 8.245 7.750 0.495 RESID 61 (G): N 102.395 102.395 109.728 -7.333 RESID 61 (G): H 6.115 6.115 8.342 -2.227 RESID 62 (P): HA 4.514 4.514 4.758 -0.244 RESID 63 (T): N 111.336 111.336 110.277 1.059 RESID 63 (T): HA 4.951 4.951 4.444 0.507 RESID 63 (T): H 8.757 8.757 8.046 0.711 RESID 64 (K): N 123.633 123.633 122.900 0.733 RESID 64 (K): HA 4.001 4.001 4.292 -0.291 RESID 64 (K): H 8.034 8.034 7.846 0.188 RESID 65 (C): N 116.426 116.426 123.021 -6.595 RESID 65 (C): HA -1.385 -1.385 4.422 -5.807 RESID 65 (C): H 6.648 6.648 8.741 -2.093 RESID 66 (G): N 102.751 102.751 108.960 -6.209 RESID 66 (G): H 8.344 8.344 8.764 -0.420 RESID 67 (E): N 115.893 115.893 119.009 -3.116 RESID 67 (E): HA 4.141 4.141 4.354 -0.213 RESID 67 (E): H 6.998 6.998 8.292 -1.294 RESID 68 (C): N 113.306 113.306 117.079 -3.773 RESID 68 (C): HA 5.542 5.542 4.383 1.159 RESID 68 (C): H 6.644 6.644 8.095 -1.451 RESID 69 (H): N 121.421 121.421 118.155 3.266 RESID 69 (H): HA 10.514 10.514 5.464 5.050 RESID 69 (H): H 11.614 11.614 8.758 2.856 RESID 70 (K): N 127.268 127.268 123.328 3.940 RESID 70 (K): HA 5.834 5.834 4.701 1.133 RESID 70 (K): H 10.287 10.287 8.040 2.247 N HA C CA CB H RESID 3 (D): 0.872 2.403 ----- ----- ----- 1.526 RESID 4 (I): -0.497 0.728 ----- ----- ----- 1.184 RESID 5 (V): 1.756 0.230 ----- ----- ----- 0.669 RESID 6 (L): 2.958 -0.078 ----- ----- ----- 1.500 RESID 7 (K): -0.304 0.884 ----- ----- ----- 0.502 RESID 8 (A): -1.631 0.124 ----- ----- ----- 2.001 RESID 9 (K): 4.460 0.032 ----- ----- ----- 1.441 RESID 10 (N): -2.763 0.363 ----- ----- ----- 1.656 RESID 11 (G): 4.073 ----- ----- ----- ----- 1.282 RESID 12 (D): 10.764 2.237 ----- ----- ----- 1.932 RESID 13 (V): 5.540 1.880 ----- ----- ----- 2.689 RESID 14 (K): 3.364 0.513 ----- ----- ----- 1.332 RESID 15 (F): 0.334 0.838 ----- ----- ----- 1.573 RESID 16 (P): ----- 2.594 ----- ----- ----- ----- RESID 17 (H): 11.439 4.639 ----- ----- ----- 3.420 RESID 18 (K): 6.975 3.453 ----- ----- ----- 5.039 RESID 19 (A): 3.235 1.390 ----- ----- ----- 3.460 RESID 20 (H): 2.658 3.452 ----- ----- ----- 4.158 RESID 21 (Q): 5.497 -0.602 ----- ----- ----- 2.606 RESID 22 (K): -1.399 0.033 ----- ----- ----- 0.528 RESID 23 (A): -1.396 -0.164 ----- ----- ----- 0.284 RESID 24 (V): 1.375 -0.614 ----- ----- ----- 0.860 RESID 25 (P): ----- 0.028 ----- ----- ----- ----- RESID 26 (D): 2.458 -0.221 ----- ----- ----- -0.535 RESID 27 (C): 2.157 -2.188 ----- ----- ----- -0.906 RESID 28 (K): -2.185 1.513 ----- ----- ----- -0.457 RESID 29 (K): -0.420 -0.440 ----- ----- ----- -1.024 RESID 30 (C): -3.372 -0.236 ----- ----- ----- -1.588 RESID 31 (H): 1.762 5.866 ----- ----- ----- 3.873 RESID 32 (E): 10.735 0.800 ----- ----- ----- 2.140 RESID 33 (K): -0.505 1.199 ----- ----- ----- 1.901 RESID 34 (G): 0.856 ----- ----- ----- ----- 1.018 RESID 35 (P): ----- 2.321 ----- ----- ----- ----- RESID 37 (K): -2.175 -1.522 ----- ----- ----- -0.641 RESID 38 (I): 2.132 1.138 ----- ----- ----- 1.097 RESID 39 (E): 5.037 0.052 ----- ----- ----- 0.645 RESID 40 (G): 4.577 ----- ----- ----- ----- 0.751 RESID 41 (F): -1.640 -1.084 ----- ----- ----- -0.315 RESID 42 (G): ----- ----- ----- ----- ----- -2.500 RESID 43 (K): 1.399 -3.809 ----- ----- ----- -0.996 RESID 44 (E): -0.628 2.102 ----- ----- ----- 0.274 RESID 45 (M): 3.045 0.076 ----- ----- ----- 1.070 RESID 46 (A): -1.401 -2.401 ----- ----- ----- 0.095 RESID 47 (H): 1.809 4.009 ----- ----- ----- 4.087 RESID 48 (G): 4.027 ----- ----- ----- ----- 1.072 RESID 49 (K): 4.633 -1.018 ----- ----- ----- 0.785 RESID 50 (G): -0.688 ----- ----- ----- ----- 0.112 RESID 51 (C): ----- -6.087 ----- ----- ----- -3.180 RESID 52 (K): -0.860 0.838 ----- ----- ----- -0.169 RESID 53 (G): -4.181 ----- ----- ----- ----- 0.499 RESID 54 (C): -2.317 0.356 ----- ----- ----- -2.135 RESID 55 (H): -0.061 4.023 ----- ----- ----- 2.428 RESID 56 (E): 2.020 0.548 ----- ----- ----- 1.482 RESID 57 (E): 1.977 0.019 ----- ----- ----- -0.009 RESID 58 (M): -1.999 -0.202 ----- ----- ----- 1.184 RESID 59 (K): -2.021 0.012 ----- ----- ----- -0.106 RESID 60 (K): -0.024 -0.749 ----- ----- ----- 0.495 RESID 61 (G): -7.333 ----- ----- ----- ----- -2.227 RESID 62 (P): ----- -0.244 ----- ----- ----- ----- RESID 63 (T): 1.059 0.507 ----- ----- ----- 0.711 RESID 64 (K): 0.733 -0.291 ----- ----- ----- 0.188 RESID 65 (C): -6.595 -5.807 ----- ----- ----- -2.093 RESID 66 (G): -6.209 ----- ----- ----- ----- -0.420 RESID 67 (E): -3.116 -0.213 ----- ----- ----- -1.294 RESID 68 (C): -3.773 1.159 ----- ----- ----- -1.451 RESID 69 (H): 3.266 5.050 ----- ----- ----- 2.856 RESID 70 (K): 3.940 1.133 ----- ----- ----- 2.247 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 62 Average Difference: -1.122 +/- 3.836 ppm DATA CS_STAT_INFO HA RMS: 2.175 ppm Count: 78 Average Difference: -0.362 +/- 2.159 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: 1.859 ppm Count: 64 Average Difference: -0.791 +/- 1.696 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 116.613 7.754 RESID 2 (D): HA 7.247 7.247 4.631 2.616 RESID 2 (D): H 10.343 10.343 8.197 2.146 RESID 3 (D): N 120.501 120.501 121.370 -0.869 RESID 3 (D): HA 7.279 7.279 4.990 2.289 RESID 3 (D): H 9.546 9.546 8.152 1.394 RESID 4 (I): N 123.994 123.994 124.880 -0.886 RESID 4 (I): HA 5.099 5.099 4.316 0.783 RESID 4 (I): H 10.258 10.258 9.033 1.225 RESID 5 (V): N 129.474 129.474 128.049 1.425 RESID 5 (V): HA 4.932 4.932 4.511 0.421 RESID 5 (V): H 9.384 9.384 8.760 0.624 RESID 6 (L): N 132.431 132.431 130.529 1.902 RESID 6 (L): HA 4.542 4.542 4.628 -0.086 RESID 6 (L): H 9.655 9.655 8.129 1.526 RESID 7 (K): N 124.598 124.598 123.188 1.410 RESID 7 (K): HA 4.947 4.947 3.989 0.958 RESID 7 (K): H 8.556 8.556 8.134 0.422 RESID 8 (A): N 124.683 124.683 127.070 -2.387 RESID 8 (A): HA 4.782 4.782 4.723 0.059 RESID 8 (A): H 10.136 10.136 8.455 1.681 RESID 9 (K): N 125.212 125.212 119.240 5.972 RESID 9 (K): HA 4.337 4.337 4.154 0.183 RESID 9 (K): H 10.009 10.009 8.490 1.519 RESID 10 (N): N 114.864 114.864 118.756 -3.892 RESID 10 (N): HA 5.107 5.107 4.729 0.378 RESID 10 (N): H 9.692 9.692 7.977 1.715 RESID 11 (G): N 113.592 113.592 111.014 2.578 RESID 11 (G): H 9.484 9.484 7.714 1.770 RESID 12 (D): N 133.500 133.500 121.841 11.659 RESID 12 (D): HA 6.986 6.986 4.714 2.272 RESID 12 (D): H 10.354 10.354 8.535 1.819 RESID 13 (V): N 122.888 122.888 118.442 4.446 RESID 13 (V): HA 6.764 6.764 4.856 1.908 RESID 13 (V): H 10.729 10.729 8.248 2.481 RESID 14 (K): N 130.045 130.045 128.784 1.261 RESID 14 (K): HA 5.074 5.074 4.456 0.618 RESID 14 (K): H 9.987 9.987 8.693 1.294 RESID 15 (F): N 126.228 126.228 126.831 -0.603 RESID 15 (F): HA 5.815 5.815 4.857 0.958 RESID 15 (F): H 9.869 9.869 8.168 1.701 RESID 16 (P): HA 7.385 7.385 4.746 2.639 RESID 17 (H): N 138.291 138.291 126.145 12.146 RESID 17 (H): HA 8.377 8.377 3.663 4.714 RESID 17 (H): H 11.607 11.607 7.992 3.615 RESID 18 (K): N 126.220 126.220 120.140 6.080 RESID 18 (K): HA 7.447 7.447 3.913 3.534 RESID 18 (K): H 12.968 12.968 7.873 5.095 RESID 19 (A): N 124.418 124.418 120.319 4.099 RESID 19 (A): HA 5.578 5.578 4.178 1.400 RESID 19 (A): H 10.987 10.987 8.305 2.682 RESID 20 (H): N 118.446 118.446 115.609 2.837 RESID 20 (H): HA 7.924 7.924 4.512 3.412 RESID 20 (H): H 12.109 12.109 8.171 3.938 RESID 21 (Q): N 121.637 121.637 114.790 6.847 RESID 21 (Q): HA 3.756 3.756 4.433 -0.677 RESID 21 (Q): H 9.883 9.883 7.389 2.494 RESID 22 (K): N 117.108 117.108 119.189 -2.081 RESID 22 (K): HA 4.448 4.448 4.417 0.031 RESID 22 (K): H 8.086 8.086 7.541 0.545 RESID 23 (A): N 119.728 119.728 121.687 -1.959 RESID 23 (A): HA 4.376 4.376 4.436 -0.060 RESID 23 (A): H 8.047 8.047 8.154 -0.107 RESID 24 (V): N 118.949 118.949 117.243 1.706 RESID 24 (V): HA 3.824 3.824 4.403 -0.579 RESID 24 (V): H 8.394 8.394 7.531 0.863 RESID 25 (P): HA 4.223 4.223 4.208 0.015 RESID 26 (D): N 118.341 118.341 117.488 0.853 RESID 26 (D): HA 4.399 4.399 4.673 -0.274 RESID 26 (D): H 7.169 7.169 8.240 -1.071 RESID 27 (C): N 124.578 124.578 123.863 0.715 RESID 27 (C): HA 2.046 2.046 4.285 -2.239 RESID 27 (C): H 7.468 7.468 8.723 -1.255 RESID 28 (K): N 115.097 115.097 116.486 -1.389 RESID 28 (K): HA 5.514 5.514 4.068 1.446 RESID 28 (K): H 8.329 8.329 8.694 -0.365 RESID 29 (K): N 118.552 118.552 119.758 -1.206 RESID 29 (K): HA 3.787 3.787 4.146 -0.359 RESID 29 (K): H 7.449 7.449 8.252 -0.803 RESID 30 (C): N 111.091 111.091 114.888 -3.797 RESID 30 (C): HA 4.399 4.399 4.565 -0.166 RESID 30 (C): H 6.636 6.636 8.436 -1.800 RESID 31 (H): N 122.497 122.497 119.340 3.157 RESID 31 (H): HA 10.231 10.231 4.389 5.842 RESID 31 (H): H 11.948 11.948 8.166 3.782 RESID 32 (E): N 128.508 128.508 116.876 11.632 RESID 32 (E): HA 5.147 5.147 4.100 1.047 RESID 32 (E): H 10.401 10.401 8.652 1.749 RESID 33 (K): N 117.199 117.199 121.781 -4.582 RESID 33 (K): HA 5.304 5.304 4.277 1.027 RESID 33 (K): H 10.277 10.277 8.355 1.922 RESID 34 (G): N 109.000 109.000 105.573 3.427 RESID 34 (G): H 8.997 8.997 7.941 1.056 RESID 35 (P): HA 6.237 6.237 3.853 2.384 RESID 37 (K): N 118.406 118.406 119.175 -0.769 RESID 37 (K): HA 2.806 2.806 4.009 -1.203 RESID 37 (K): H 7.501 7.501 8.214 -0.713 RESID 38 (I): N 128.016 128.016 125.080 2.936 RESID 38 (I): HA 5.325 5.325 4.102 1.223 RESID 38 (I): H 9.561 9.561 8.256 1.305 RESID 39 (E): N 131.257 131.257 127.639 3.618 RESID 39 (E): HA 4.048 4.048 3.996 0.052 RESID 39 (E): H 9.317 9.317 8.785 0.532 RESID 40 (G): N 112.897 112.897 110.836 2.061 RESID 40 (G): H 8.977 8.977 8.612 0.365 RESID 41 (F): N 121.371 121.371 123.516 -2.145 RESID 41 (F): HA 3.541 3.541 4.180 -0.639 RESID 41 (F): H 7.595 7.595 8.089 -0.494 RESID 42 (G): H 4.698 4.698 7.522 -2.824 RESID 43 (K): N 121.161 121.161 119.929 1.232 RESID 43 (K): HA -0.118 -0.118 3.786 -3.904 RESID 43 (K): H 7.221 7.221 8.448 -1.227 RESID 44 (E): N 117.347 117.347 117.705 -0.358 RESID 44 (E): HA 6.128 6.128 4.039 2.089 RESID 44 (E): H 8.811 8.811 8.732 0.079 RESID 45 (M): N 119.032 119.032 119.771 -0.739 RESID 45 (M): HA 4.195 4.195 4.103 0.092 RESID 45 (M): H 8.202 8.202 7.094 1.108 RESID 46 (A): N 120.454 120.454 120.236 0.218 RESID 46 (A): HA 1.728 1.728 4.012 -2.284 RESID 46 (A): H 7.585 7.585 7.218 0.367 RESID 47 (H): N 118.598 118.598 113.315 5.283 RESID 47 (H): HA 8.274 8.274 4.709 3.565 RESID 47 (H): H 11.691 11.691 7.161 4.530 RESID 48 (G): N 112.155 112.155 109.006 3.149 RESID 48 (G): H 8.572 8.572 8.363 0.209 RESID 49 (K): N 126.044 126.044 121.633 4.411 RESID 49 (K): HA 3.317 3.317 4.505 -1.188 RESID 49 (K): H 9.177 9.177 8.416 0.761 RESID 50 (G): N 104.401 104.401 105.387 -0.986 RESID 50 (G): H 7.684 7.684 8.037 -0.353 RESID 51 (C): HA -1.919 -1.919 4.215 -6.134 RESID 51 (C): H 4.993 4.993 8.227 -3.234 RESID 52 (K): N 121.643 121.643 122.719 -1.076 RESID 52 (K): HA 5.545 5.545 4.669 0.876 RESID 52 (K): H 7.729 7.729 7.877 -0.148 RESID 53 (G): N 104.830 104.830 108.742 -3.912 RESID 53 (G): H 9.306 9.306 8.430 0.876 RESID 54 (C): N 118.874 118.874 121.319 -2.445 RESID 54 (C): HA 4.415 4.415 4.018 0.397 RESID 54 (C): H 6.172 6.172 7.991 -1.819 RESID 55 (H): N 119.047 119.047 119.464 -0.417 RESID 55 (H): HA 8.557 8.557 4.336 4.221 RESID 55 (H): H 10.083 10.083 7.814 2.269 RESID 56 (E): N 119.125 119.125 119.174 -0.049 RESID 56 (E): HA 4.780 4.780 3.958 0.822 RESID 56 (E): H 9.871 9.871 8.586 1.285 RESID 57 (E): N 120.962 120.962 118.612 2.350 RESID 57 (E): HA 4.301 4.301 4.233 0.068 RESID 57 (E): H 8.337 8.337 8.248 0.089 RESID 58 (M): N 114.871 114.871 118.416 -3.545 RESID 58 (M): HA 4.270 4.270 4.240 0.030 RESID 58 (M): H 9.289 9.289 8.350 0.939 RESID 59 (K): N 115.252 115.252 114.733 0.519 RESID 59 (K): HA 4.191 4.191 3.976 0.215 RESID 59 (K): H 8.157 8.157 8.151 0.006 RESID 60 (K): N 118.225 118.225 117.125 1.100 RESID 60 (K): HA 3.865 3.865 4.572 -0.707 RESID 60 (K): H 8.245 8.245 7.464 0.781 RESID 61 (G): N 102.395 102.395 109.345 -6.950 RESID 61 (G): H 6.115 6.115 8.325 -2.210 RESID 62 (P): HA 4.514 4.514 4.653 -0.139 RESID 63 (T): N 111.336 111.336 113.606 -2.270 RESID 63 (T): HA 4.951 4.951 4.467 0.484 RESID 63 (T): H 8.757 8.757 8.147 0.610 RESID 64 (K): N 123.633 123.633 122.815 0.818 RESID 64 (K): HA 4.001 4.001 4.373 -0.372 RESID 64 (K): H 8.034 8.034 7.857 0.177 RESID 65 (C): N 116.426 116.426 120.220 -3.794 RESID 65 (C): HA -1.385 -1.385 4.396 -5.781 RESID 65 (C): H 6.648 6.648 8.795 -2.147 RESID 66 (G): N 102.751 102.751 108.550 -5.799 RESID 66 (G): H 8.344 8.344 8.835 -0.491 RESID 67 (E): N 115.893 115.893 119.577 -3.684 RESID 67 (E): HA 4.141 4.141 4.341 -0.200 RESID 67 (E): H 6.998 6.998 8.366 -1.368 RESID 68 (C): N 113.306 113.306 117.020 -3.714 RESID 68 (C): HA 5.542 5.542 4.348 1.194 RESID 68 (C): H 6.644 6.644 8.070 -1.426 RESID 69 (H): N 121.421 121.421 117.524 3.897 RESID 69 (H): HA 10.514 10.514 5.794 4.720 RESID 69 (H): H 11.614 11.614 8.753 2.861 RESID 70 (K): N 127.268 127.268 121.763 5.505 RESID 70 (K): HA 5.834 5.834 4.745 1.089 RESID 70 (K): H 10.287 10.287 8.144 2.143 N HA C CA CB H RESID 3 (D): -0.869 2.289 ----- ----- ----- 1.394 RESID 4 (I): -0.886 0.783 ----- ----- ----- 1.225 RESID 5 (V): 1.425 0.421 ----- ----- ----- 0.624 RESID 6 (L): 1.902 -0.086 ----- ----- ----- 1.526 RESID 7 (K): 1.410 0.958 ----- ----- ----- 0.422 RESID 8 (A): -2.387 0.059 ----- ----- ----- 1.681 RESID 9 (K): 5.972 0.183 ----- ----- ----- 1.519 RESID 10 (N): -3.892 0.378 ----- ----- ----- 1.715 RESID 11 (G): 2.578 ----- ----- ----- ----- 1.770 RESID 12 (D): 11.659 2.272 ----- ----- ----- 1.819 RESID 13 (V): 4.446 1.908 ----- ----- ----- 2.481 RESID 14 (K): 1.261 0.618 ----- ----- ----- 1.294 RESID 15 (F): -0.603 0.958 ----- ----- ----- 1.701 RESID 16 (P): ----- 2.639 ----- ----- ----- ----- RESID 17 (H): 12.146 4.714 ----- ----- ----- 3.615 RESID 18 (K): 6.080 3.534 ----- ----- ----- 5.095 RESID 19 (A): 4.099 1.400 ----- ----- ----- 2.682 RESID 20 (H): 2.837 3.412 ----- ----- ----- 3.938 RESID 21 (Q): 6.847 -0.677 ----- ----- ----- 2.494 RESID 22 (K): -2.081 0.031 ----- ----- ----- 0.545 RESID 23 (A): -1.959 -0.060 ----- ----- ----- -0.107 RESID 24 (V): 1.706 -0.579 ----- ----- ----- 0.863 RESID 25 (P): ----- 0.015 ----- ----- ----- ----- RESID 26 (D): 0.853 -0.274 ----- ----- ----- -1.071 RESID 27 (C): 0.715 -2.239 ----- ----- ----- -1.255 RESID 28 (K): -1.389 1.446 ----- ----- ----- -0.365 RESID 29 (K): -1.206 -0.359 ----- ----- ----- -0.803 RESID 30 (C): -3.797 -0.166 ----- ----- ----- -1.800 RESID 31 (H): 3.157 5.842 ----- ----- ----- 3.782 RESID 32 (E): 11.632 1.047 ----- ----- ----- 1.749 RESID 33 (K): -4.582 1.027 ----- ----- ----- 1.922 RESID 34 (G): 3.427 ----- ----- ----- ----- 1.056 RESID 35 (P): ----- 2.384 ----- ----- ----- ----- RESID 37 (K): -0.769 -1.203 ----- ----- ----- -0.713 RESID 38 (I): 2.936 1.223 ----- ----- ----- 1.305 RESID 39 (E): 3.618 0.052 ----- ----- ----- 0.532 RESID 40 (G): 2.061 ----- ----- ----- ----- 0.365 RESID 41 (F): -2.145 -0.639 ----- ----- ----- -0.494 RESID 42 (G): ----- ----- ----- ----- ----- -2.824 RESID 43 (K): 1.232 -3.904 ----- ----- ----- -1.227 RESID 44 (E): -0.358 2.089 ----- ----- ----- 0.079 RESID 45 (M): -0.739 0.092 ----- ----- ----- 1.108 RESID 46 (A): 0.218 -2.284 ----- ----- ----- 0.367 RESID 47 (H): 5.283 3.565 ----- ----- ----- 4.530 RESID 48 (G): 3.149 ----- ----- ----- ----- 0.209 RESID 49 (K): 4.411 -1.188 ----- ----- ----- 0.761 RESID 50 (G): -0.986 ----- ----- ----- ----- -0.353 RESID 51 (C): ----- -6.134 ----- ----- ----- -3.234 RESID 52 (K): -1.076 0.876 ----- ----- ----- -0.148 RESID 53 (G): -3.912 ----- ----- ----- ----- 0.876 RESID 54 (C): -2.445 0.397 ----- ----- ----- -1.819 RESID 55 (H): -0.417 4.221 ----- ----- ----- 2.269 RESID 56 (E): -0.049 0.822 ----- ----- ----- 1.285 RESID 57 (E): 2.350 0.068 ----- ----- ----- 0.089 RESID 58 (M): -3.545 0.030 ----- ----- ----- 0.939 RESID 59 (K): 0.519 0.215 ----- ----- ----- 0.006 RESID 60 (K): 1.100 -0.707 ----- ----- ----- 0.781 RESID 61 (G): -6.950 ----- ----- ----- ----- -2.210 RESID 62 (P): ----- -0.139 ----- ----- ----- ----- RESID 63 (T): -2.270 0.484 ----- ----- ----- 0.610 RESID 64 (K): 0.818 -0.372 ----- ----- ----- 0.177 RESID 65 (C): -3.794 -5.781 ----- ----- ----- -2.147 RESID 66 (G): -5.799 ----- ----- ----- ----- -0.491 RESID 67 (E): -3.684 -0.200 ----- ----- ----- -1.368 RESID 68 (C): -3.714 1.194 ----- ----- ----- -1.426 RESID 69 (H): 3.897 4.720 ----- ----- ----- 2.861 RESID 70 (K): 5.505 1.089 ----- ----- ----- 2.143 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 62 Average Difference: -1.011 +/- 4.049 ppm DATA CS_STAT_INFO HA RMS: 2.177 ppm Count: 78 Average Difference: -0.377 +/- 2.158 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: 1.849 ppm Count: 64 Average Difference: -0.726 +/- 1.714 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 117.464 6.903 RESID 2 (D): HA 7.247 7.247 4.719 2.528 RESID 2 (D): H 10.343 10.343 8.412 1.931 RESID 3 (D): N 120.501 120.501 119.857 0.644 RESID 3 (D): HA 7.279 7.279 4.841 2.438 RESID 3 (D): H 9.546 9.546 7.983 1.563 RESID 4 (I): N 123.994 123.994 124.018 -0.024 RESID 4 (I): HA 5.099 5.099 4.397 0.702 RESID 4 (I): H 10.258 10.258 8.902 1.356 RESID 5 (V): N 129.474 129.474 127.510 1.964 RESID 5 (V): HA 4.932 4.932 4.562 0.370 RESID 5 (V): H 9.384 9.384 8.718 0.666 RESID 6 (L): N 132.431 132.431 129.360 3.071 RESID 6 (L): HA 4.542 4.542 4.445 0.097 RESID 6 (L): H 9.655 9.655 8.097 1.558 RESID 7 (K): N 124.598 124.598 123.714 0.884 RESID 7 (K): HA 4.947 4.947 3.897 1.050 RESID 7 (K): H 8.556 8.556 8.253 0.303 RESID 8 (A): N 124.683 124.683 127.417 -2.734 RESID 8 (A): HA 4.782 4.782 4.603 0.179 RESID 8 (A): H 10.136 10.136 8.363 1.773 RESID 9 (K): N 125.212 125.212 120.765 4.447 RESID 9 (K): HA 4.337 4.337 4.254 0.083 RESID 9 (K): H 10.009 10.009 8.514 1.495 RESID 10 (N): N 114.864 114.864 117.035 -2.171 RESID 10 (N): HA 5.107 5.107 4.766 0.341 RESID 10 (N): H 9.692 9.692 7.602 2.090 RESID 11 (G): N 113.592 113.592 110.120 3.472 RESID 11 (G): H 9.484 9.484 8.239 1.245 RESID 12 (D): N 133.500 133.500 123.667 9.833 RESID 12 (D): HA 6.986 6.986 4.659 2.327 RESID 12 (D): H 10.354 10.354 8.532 1.822 RESID 13 (V): N 122.888 122.888 118.655 4.233 RESID 13 (V): HA 6.764 6.764 4.899 1.865 RESID 13 (V): H 10.729 10.729 8.224 2.505 RESID 14 (K): N 130.045 130.045 127.604 2.441 RESID 14 (K): HA 5.074 5.074 4.494 0.580 RESID 14 (K): H 9.987 9.987 8.659 1.328 RESID 15 (F): N 126.228 126.228 126.509 -0.281 RESID 15 (F): HA 5.815 5.815 4.937 0.878 RESID 15 (F): H 9.869 9.869 8.216 1.653 RESID 16 (P): HA 7.385 7.385 4.795 2.590 RESID 17 (H): N 138.291 138.291 126.686 11.605 RESID 17 (H): HA 8.377 8.377 3.813 4.564 RESID 17 (H): H 11.607 11.607 8.379 3.228 RESID 18 (K): N 126.220 126.220 120.222 5.998 RESID 18 (K): HA 7.447 7.447 4.280 3.167 RESID 18 (K): H 12.968 12.968 7.844 5.124 RESID 19 (A): N 124.418 124.418 120.692 3.726 RESID 19 (A): HA 5.578 5.578 4.232 1.346 RESID 19 (A): H 10.987 10.987 8.213 2.774 RESID 20 (H): N 118.446 118.446 115.528 2.918 RESID 20 (H): HA 7.924 7.924 4.524 3.400 RESID 20 (H): H 12.109 12.109 7.974 4.135 RESID 21 (Q): N 121.637 121.637 116.181 5.456 RESID 21 (Q): HA 3.756 3.756 4.262 -0.506 RESID 21 (Q): H 9.883 9.883 7.346 2.537 RESID 22 (K): N 117.108 117.108 117.480 -0.372 RESID 22 (K): HA 4.448 4.448 4.417 0.031 RESID 22 (K): H 8.086 8.086 7.469 0.617 RESID 23 (A): N 119.728 119.728 122.228 -2.500 RESID 23 (A): HA 4.376 4.376 4.189 0.187 RESID 23 (A): H 8.047 8.047 7.474 0.573 RESID 24 (V): N 118.949 118.949 116.342 2.607 RESID 24 (V): HA 3.824 3.824 4.332 -0.508 RESID 24 (V): H 8.394 8.394 7.599 0.795 RESID 25 (P): HA 4.223 4.223 4.202 0.021 RESID 26 (D): N 118.341 118.341 115.809 2.532 RESID 26 (D): HA 4.399 4.399 4.675 -0.276 RESID 26 (D): H 7.169 7.169 8.378 -1.209 RESID 27 (C): N 124.578 124.578 117.425 7.153 RESID 27 (C): HA 2.046 2.046 4.045 -1.999 RESID 27 (C): H 7.468 7.468 7.647 -0.179 RESID 28 (K): N 115.097 115.097 118.916 -3.819 RESID 28 (K): HA 5.514 5.514 3.865 1.649 RESID 28 (K): H 8.329 8.329 8.648 -0.319 RESID 29 (K): N 118.552 118.552 119.201 -0.649 RESID 29 (K): HA 3.787 3.787 4.143 -0.356 RESID 29 (K): H 7.449 7.449 8.307 -0.858 RESID 30 (C): N 111.091 111.091 115.463 -4.372 RESID 30 (C): HA 4.399 4.399 4.427 -0.028 RESID 30 (C): H 6.636 6.636 7.888 -1.252 RESID 31 (H): N 122.497 122.497 120.452 2.045 RESID 31 (H): HA 10.231 10.231 4.706 5.525 RESID 31 (H): H 11.948 11.948 8.339 3.609 RESID 32 (E): N 128.508 128.508 120.817 7.691 RESID 32 (E): HA 5.147 5.147 4.134 1.013 RESID 32 (E): H 10.401 10.401 7.719 2.682 RESID 33 (K): N 117.199 117.199 118.998 -1.799 RESID 33 (K): HA 5.304 5.304 4.262 1.042 RESID 33 (K): H 10.277 10.277 8.381 1.896 RESID 34 (G): N 109.000 109.000 104.694 4.306 RESID 34 (G): H 8.997 8.997 7.765 1.232 RESID 35 (P): HA 6.237 6.237 3.760 2.477 RESID 37 (K): N 118.406 118.406 121.652 -3.246 RESID 37 (K): HA 2.806 2.806 4.425 -1.619 RESID 37 (K): H 7.501 7.501 8.215 -0.714 RESID 38 (I): N 128.016 128.016 124.785 3.231 RESID 38 (I): HA 5.325 5.325 4.147 1.178 RESID 38 (I): H 9.561 9.561 8.502 1.059 RESID 39 (E): N 131.257 131.257 127.331 3.926 RESID 39 (E): HA 4.048 4.048 4.049 -0.001 RESID 39 (E): H 9.317 9.317 8.650 0.667 RESID 40 (G): N 112.897 112.897 111.491 1.406 RESID 40 (G): H 8.977 8.977 8.614 0.363 RESID 41 (F): N 121.371 121.371 123.888 -2.517 RESID 41 (F): HA 3.541 3.541 4.322 -0.781 RESID 41 (F): H 7.595 7.595 7.830 -0.235 RESID 42 (G): H 4.698 4.698 7.210 -2.512 RESID 43 (K): N 121.161 121.161 121.149 0.012 RESID 43 (K): HA -0.118 -0.118 4.089 -4.207 RESID 43 (K): H 7.221 7.221 8.618 -1.397 RESID 44 (E): N 117.347 117.347 119.614 -2.267 RESID 44 (E): HA 6.128 6.128 4.068 2.060 RESID 44 (E): H 8.811 8.811 8.770 0.041 RESID 45 (M): N 119.032 119.032 117.496 1.536 RESID 45 (M): HA 4.195 4.195 4.106 0.089 RESID 45 (M): H 8.202 8.202 7.734 0.468 RESID 46 (A): N 120.454 120.454 121.762 -1.308 RESID 46 (A): HA 1.728 1.728 3.750 -2.022 RESID 46 (A): H 7.585 7.585 7.476 0.109 RESID 47 (H): N 118.598 118.598 115.935 2.663 RESID 47 (H): HA 8.274 8.274 4.253 4.021 RESID 47 (H): H 11.691 11.691 7.518 4.173 RESID 48 (G): N 112.155 112.155 106.789 5.366 RESID 48 (G): H 8.572 8.572 7.473 1.099 RESID 49 (K): N 126.044 126.044 121.491 4.553 RESID 49 (K): HA 3.317 3.317 4.354 -1.037 RESID 49 (K): H 9.177 9.177 8.281 0.896 RESID 50 (G): N 104.401 104.401 106.690 -2.289 RESID 50 (G): H 7.684 7.684 7.701 -0.017 RESID 51 (C): HA -1.919 -1.919 4.215 -6.134 RESID 51 (C): H 4.993 4.993 8.067 -3.074 RESID 52 (K): N 121.643 121.643 122.138 -0.495 RESID 52 (K): HA 5.545 5.545 4.614 0.931 RESID 52 (K): H 7.729 7.729 7.908 -0.179 RESID 53 (G): N 104.830 104.830 108.837 -4.007 RESID 53 (G): H 9.306 9.306 8.329 0.977 RESID 54 (C): N 118.874 118.874 120.380 -1.506 RESID 54 (C): HA 4.415 4.415 3.980 0.435 RESID 54 (C): H 6.172 6.172 8.153 -1.981 RESID 55 (H): N 119.047 119.047 118.923 0.124 RESID 55 (H): HA 8.557 8.557 4.275 4.282 RESID 55 (H): H 10.083 10.083 7.854 2.229 RESID 56 (E): N 119.125 119.125 118.606 0.519 RESID 56 (E): HA 4.780 4.780 4.106 0.674 RESID 56 (E): H 9.871 9.871 8.297 1.574 RESID 57 (E): N 120.962 120.962 116.569 4.393 RESID 57 (E): HA 4.301 4.301 4.383 -0.082 RESID 57 (E): H 8.337 8.337 8.138 0.199 RESID 58 (M): N 114.871 114.871 117.283 -2.412 RESID 58 (M): HA 4.270 4.270 4.587 -0.317 RESID 58 (M): H 9.289 9.289 7.807 1.482 RESID 59 (K): N 115.252 115.252 115.775 -0.523 RESID 59 (K): HA 4.191 4.191 3.948 0.243 RESID 59 (K): H 8.157 8.157 8.197 -0.040 RESID 60 (K): N 118.225 118.225 118.071 0.154 RESID 60 (K): HA 3.865 3.865 4.565 -0.700 RESID 60 (K): H 8.245 8.245 7.613 0.632 RESID 61 (G): N 102.395 102.395 109.761 -7.366 RESID 61 (G): H 6.115 6.115 8.044 -1.929 RESID 62 (P): HA 4.514 4.514 4.796 -0.282 RESID 63 (T): N 111.336 111.336 111.295 0.041 RESID 63 (T): HA 4.951 4.951 4.454 0.497 RESID 63 (T): H 8.757 8.757 8.091 0.666 RESID 64 (K): N 123.633 123.633 122.304 1.329 RESID 64 (K): HA 4.001 4.001 4.288 -0.287 RESID 64 (K): H 8.034 8.034 7.875 0.159 RESID 65 (C): N 116.426 116.426 119.979 -3.553 RESID 65 (C): HA -1.385 -1.385 4.420 -5.805 RESID 65 (C): H 6.648 6.648 8.673 -2.025 RESID 66 (G): N 102.751 102.751 108.874 -6.123 RESID 66 (G): H 8.344 8.344 8.791 -0.447 RESID 67 (E): N 115.893 115.893 119.341 -3.448 RESID 67 (E): HA 4.141 4.141 4.348 -0.207 RESID 67 (E): H 6.998 6.998 8.343 -1.345 RESID 68 (C): N 113.306 113.306 116.963 -3.657 RESID 68 (C): HA 5.542 5.542 4.401 1.141 RESID 68 (C): H 6.644 6.644 8.253 -1.609 RESID 69 (H): N 121.421 121.421 117.577 3.844 RESID 69 (H): HA 10.514 10.514 5.589 4.925 RESID 69 (H): H 11.614 11.614 8.640 2.974 RESID 70 (K): N 127.268 127.268 120.763 6.505 RESID 70 (K): HA 5.834 5.834 4.708 1.126 RESID 70 (K): H 10.287 10.287 8.359 1.928 N HA C CA CB H RESID 3 (D): 0.644 2.438 ----- ----- ----- 1.563 RESID 4 (I): -0.024 0.702 ----- ----- ----- 1.356 RESID 5 (V): 1.964 0.370 ----- ----- ----- 0.666 RESID 6 (L): 3.071 0.097 ----- ----- ----- 1.558 RESID 7 (K): 0.884 1.050 ----- ----- ----- 0.303 RESID 8 (A): -2.734 0.179 ----- ----- ----- 1.773 RESID 9 (K): 4.447 0.083 ----- ----- ----- 1.495 RESID 10 (N): -2.171 0.341 ----- ----- ----- 2.090 RESID 11 (G): 3.472 ----- ----- ----- ----- 1.245 RESID 12 (D): 9.833 2.327 ----- ----- ----- 1.822 RESID 13 (V): 4.233 1.865 ----- ----- ----- 2.505 RESID 14 (K): 2.441 0.580 ----- ----- ----- 1.328 RESID 15 (F): -0.281 0.878 ----- ----- ----- 1.653 RESID 16 (P): ----- 2.590 ----- ----- ----- ----- RESID 17 (H): 11.605 4.564 ----- ----- ----- 3.228 RESID 18 (K): 5.998 3.167 ----- ----- ----- 5.124 RESID 19 (A): 3.726 1.346 ----- ----- ----- 2.774 RESID 20 (H): 2.918 3.400 ----- ----- ----- 4.135 RESID 21 (Q): 5.456 -0.506 ----- ----- ----- 2.537 RESID 22 (K): -0.372 0.031 ----- ----- ----- 0.617 RESID 23 (A): -2.500 0.187 ----- ----- ----- 0.573 RESID 24 (V): 2.607 -0.508 ----- ----- ----- 0.795 RESID 25 (P): ----- 0.021 ----- ----- ----- ----- RESID 26 (D): 2.532 -0.276 ----- ----- ----- -1.209 RESID 27 (C): 7.153 -1.999 ----- ----- ----- -0.179 RESID 28 (K): -3.819 1.649 ----- ----- ----- -0.319 RESID 29 (K): -0.649 -0.356 ----- ----- ----- -0.858 RESID 30 (C): -4.372 -0.028 ----- ----- ----- -1.252 RESID 31 (H): 2.045 5.525 ----- ----- ----- 3.609 RESID 32 (E): 7.691 1.013 ----- ----- ----- 2.682 RESID 33 (K): -1.799 1.042 ----- ----- ----- 1.896 RESID 34 (G): 4.306 ----- ----- ----- ----- 1.232 RESID 35 (P): ----- 2.477 ----- ----- ----- ----- RESID 37 (K): -3.246 -1.619 ----- ----- ----- -0.714 RESID 38 (I): 3.231 1.178 ----- ----- ----- 1.059 RESID 39 (E): 3.926 -0.001 ----- ----- ----- 0.667 RESID 40 (G): 1.406 ----- ----- ----- ----- 0.363 RESID 41 (F): -2.517 -0.781 ----- ----- ----- -0.235 RESID 42 (G): ----- ----- ----- ----- ----- -2.512 RESID 43 (K): 0.012 -4.207 ----- ----- ----- -1.397 RESID 44 (E): -2.267 2.060 ----- ----- ----- 0.041 RESID 45 (M): 1.536 0.089 ----- ----- ----- 0.468 RESID 46 (A): -1.308 -2.022 ----- ----- ----- 0.109 RESID 47 (H): 2.663 4.021 ----- ----- ----- 4.173 RESID 48 (G): 5.366 ----- ----- ----- ----- 1.099 RESID 49 (K): 4.553 -1.037 ----- ----- ----- 0.896 RESID 50 (G): -2.289 ----- ----- ----- ----- -0.017 RESID 51 (C): ----- -6.134 ----- ----- ----- -3.074 RESID 52 (K): -0.495 0.931 ----- ----- ----- -0.179 RESID 53 (G): -4.007 ----- ----- ----- ----- 0.977 RESID 54 (C): -1.506 0.435 ----- ----- ----- -1.981 RESID 55 (H): 0.124 4.282 ----- ----- ----- 2.229 RESID 56 (E): 0.519 0.674 ----- ----- ----- 1.574 RESID 57 (E): 4.393 -0.082 ----- ----- ----- 0.199 RESID 58 (M): -2.412 -0.317 ----- ----- ----- 1.482 RESID 59 (K): -0.523 0.243 ----- ----- ----- -0.040 RESID 60 (K): 0.154 -0.700 ----- ----- ----- 0.632 RESID 61 (G): -7.366 ----- ----- ----- ----- -1.929 RESID 62 (P): ----- -0.282 ----- ----- ----- ----- RESID 63 (T): 0.041 0.497 ----- ----- ----- 0.666 RESID 64 (K): 1.329 -0.287 ----- ----- ----- 0.159 RESID 65 (C): -3.553 -5.805 ----- ----- ----- -2.025 RESID 66 (G): -6.123 ----- ----- ----- ----- -0.447 RESID 67 (E): -3.448 -0.207 ----- ----- ----- -1.345 RESID 68 (C): -3.657 1.141 ----- ----- ----- -1.609 RESID 69 (H): 3.844 4.925 ----- ----- ----- 2.974 RESID 70 (K): 6.505 1.126 ----- ----- ----- 1.928 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 62 Average Difference: -1.131 +/- 3.860 ppm DATA CS_STAT_INFO HA RMS: 2.166 ppm Count: 78 Average Difference: -0.401 +/- 2.143 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: 1.832 ppm Count: 64 Average Difference: -0.795 +/- 1.664 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 116.843 7.524 RESID 2 (D): HA 7.247 7.247 4.602 2.645 RESID 2 (D): H 10.343 10.343 8.238 2.105 RESID 3 (D): N 120.501 120.501 119.891 0.610 RESID 3 (D): HA 7.279 7.279 4.877 2.402 RESID 3 (D): H 9.546 9.546 8.078 1.468 RESID 4 (I): N 123.994 123.994 127.169 -3.175 RESID 4 (I): HA 5.099 5.099 4.286 0.813 RESID 4 (I): H 10.258 10.258 8.683 1.575 RESID 5 (V): N 129.474 129.474 127.897 1.577 RESID 5 (V): HA 4.932 4.932 4.535 0.397 RESID 5 (V): H 9.384 9.384 8.708 0.676 RESID 6 (L): N 132.431 132.431 130.741 1.690 RESID 6 (L): HA 4.542 4.542 4.560 -0.018 RESID 6 (L): H 9.655 9.655 7.934 1.721 RESID 7 (K): N 124.598 124.598 121.663 2.935 RESID 7 (K): HA 4.947 4.947 3.997 0.950 RESID 7 (K): H 8.556 8.556 7.837 0.719 RESID 8 (A): N 124.683 124.683 127.036 -2.353 RESID 8 (A): HA 4.782 4.782 4.708 0.074 RESID 8 (A): H 10.136 10.136 8.403 1.733 RESID 9 (K): N 125.212 125.212 120.852 4.360 RESID 9 (K): HA 4.337 4.337 4.206 0.131 RESID 9 (K): H 10.009 10.009 8.594 1.415 RESID 10 (N): N 114.864 114.864 117.276 -2.412 RESID 10 (N): HA 5.107 5.107 4.771 0.336 RESID 10 (N): H 9.692 9.692 7.863 1.829 RESID 11 (G): N 113.592 113.592 109.462 4.130 RESID 11 (G): H 9.484 9.484 7.926 1.558 RESID 12 (D): N 133.500 133.500 121.110 12.390 RESID 12 (D): HA 6.986 6.986 4.666 2.320 RESID 12 (D): H 10.354 10.354 8.370 1.984 RESID 13 (V): N 122.888 122.888 117.729 5.159 RESID 13 (V): HA 6.764 6.764 5.019 1.745 RESID 13 (V): H 10.729 10.729 8.229 2.500 RESID 14 (K): N 130.045 130.045 127.487 2.558 RESID 14 (K): HA 5.074 5.074 4.569 0.505 RESID 14 (K): H 9.987 9.987 8.271 1.716 RESID 15 (F): N 126.228 126.228 127.009 -0.781 RESID 15 (F): HA 5.815 5.815 4.862 0.953 RESID 15 (F): H 9.869 9.869 8.080 1.789 RESID 16 (P): HA 7.385 7.385 4.778 2.607 RESID 17 (H): N 138.291 138.291 126.288 12.003 RESID 17 (H): HA 8.377 8.377 3.696 4.681 RESID 17 (H): H 11.607 11.607 8.040 3.567 RESID 18 (K): N 126.220 126.220 119.489 6.731 RESID 18 (K): HA 7.447 7.447 3.939 3.508 RESID 18 (K): H 12.968 12.968 7.765 5.203 RESID 19 (A): N 124.418 124.418 121.268 3.150 RESID 19 (A): HA 5.578 5.578 4.189 1.389 RESID 19 (A): H 10.987 10.987 8.314 2.673 RESID 20 (H): N 118.446 118.446 114.914 3.532 RESID 20 (H): HA 7.924 7.924 4.584 3.340 RESID 20 (H): H 12.109 12.109 7.624 4.485 RESID 21 (Q): N 121.637 121.637 117.622 4.015 RESID 21 (Q): HA 3.756 3.756 4.331 -0.575 RESID 21 (Q): H 9.883 9.883 7.440 2.443 RESID 22 (K): N 117.108 117.108 117.368 -0.260 RESID 22 (K): HA 4.448 4.448 4.388 0.060 RESID 22 (K): H 8.086 8.086 7.654 0.432 RESID 23 (A): N 119.728 119.728 121.058 -1.330 RESID 23 (A): HA 4.376 4.376 4.434 -0.058 RESID 23 (A): H 8.047 8.047 8.166 -0.119 RESID 24 (V): N 118.949 118.949 122.510 -3.561 RESID 24 (V): HA 3.824 3.824 4.241 -0.417 RESID 24 (V): H 8.394 8.394 7.979 0.415 RESID 25 (P): HA 4.223 4.223 4.185 0.038 RESID 26 (D): N 118.341 118.341 117.298 1.043 RESID 26 (D): HA 4.399 4.399 4.759 -0.360 RESID 26 (D): H 7.169 7.169 8.061 -0.892 RESID 27 (C): N 124.578 124.578 122.898 1.680 RESID 27 (C): HA 2.046 2.046 4.083 -2.037 RESID 27 (C): H 7.468 7.468 8.332 -0.864 RESID 28 (K): N 115.097 115.097 120.677 -5.580 RESID 28 (K): HA 5.514 5.514 4.094 1.420 RESID 28 (K): H 8.329 8.329 8.179 0.150 RESID 29 (K): N 118.552 118.552 120.306 -1.754 RESID 29 (K): HA 3.787 3.787 3.944 -0.157 RESID 29 (K): H 7.449 7.449 8.615 -1.166 RESID 30 (C): N 111.091 111.091 114.140 -3.049 RESID 30 (C): HA 4.399 4.399 4.382 0.017 RESID 30 (C): H 6.636 6.636 7.710 -1.074 RESID 31 (H): N 122.497 122.497 118.920 3.577 RESID 31 (H): HA 10.231 10.231 4.876 5.355 RESID 31 (H): H 11.948 11.948 7.711 4.237 RESID 32 (E): N 128.508 128.508 120.838 7.670 RESID 32 (E): HA 5.147 5.147 4.064 1.083 RESID 32 (E): H 10.401 10.401 7.781 2.620 RESID 33 (K): N 117.199 117.199 118.147 -0.948 RESID 33 (K): HA 5.304 5.304 4.289 1.015 RESID 33 (K): H 10.277 10.277 8.337 1.940 RESID 34 (G): N 109.000 109.000 105.361 3.639 RESID 34 (G): H 8.997 8.997 7.714 1.283 RESID 35 (P): HA 6.237 6.237 4.076 2.161 RESID 37 (K): N 118.406 118.406 121.626 -3.220 RESID 37 (K): HA 2.806 2.806 4.325 -1.519 RESID 37 (K): H 7.501 7.501 8.309 -0.808 RESID 38 (I): N 128.016 128.016 124.767 3.249 RESID 38 (I): HA 5.325 5.325 3.969 1.356 RESID 38 (I): H 9.561 9.561 7.856 1.705 RESID 39 (E): N 131.257 131.257 128.396 2.861 RESID 39 (E): HA 4.048 4.048 4.049 -0.001 RESID 39 (E): H 9.317 9.317 8.748 0.569 RESID 40 (G): N 112.897 112.897 111.323 1.574 RESID 40 (G): H 8.977 8.977 8.741 0.236 RESID 41 (F): N 121.371 121.371 125.493 -4.122 RESID 41 (F): HA 3.541 3.541 4.336 -0.795 RESID 41 (F): H 7.595 7.595 8.004 -0.409 RESID 42 (G): H 4.698 4.698 7.870 -3.172 RESID 43 (K): N 121.161 121.161 119.135 2.026 RESID 43 (K): HA -0.118 -0.118 3.831 -3.949 RESID 43 (K): H 7.221 7.221 8.277 -1.056 RESID 44 (E): N 117.347 117.347 119.364 -2.017 RESID 44 (E): HA 6.128 6.128 3.930 2.198 RESID 44 (E): H 8.811 8.811 8.348 0.463 RESID 45 (M): N 119.032 119.032 117.732 1.300 RESID 45 (M): HA 4.195 4.195 4.068 0.127 RESID 45 (M): H 8.202 8.202 7.596 0.606 RESID 46 (A): N 120.454 120.454 120.095 0.359 RESID 46 (A): HA 1.728 1.728 3.902 -2.174 RESID 46 (A): H 7.585 7.585 7.947 -0.362 RESID 47 (H): N 118.598 118.598 116.745 1.853 RESID 47 (H): HA 8.274 8.274 4.224 4.050 RESID 47 (H): H 11.691 11.691 7.515 4.176 RESID 48 (G): N 112.155 112.155 107.280 4.875 RESID 48 (G): H 8.572 8.572 7.909 0.663 RESID 49 (K): N 126.044 126.044 121.061 4.983 RESID 49 (K): HA 3.317 3.317 4.344 -1.027 RESID 49 (K): H 9.177 9.177 8.382 0.795 RESID 50 (G): N 104.401 104.401 105.322 -0.921 RESID 50 (G): H 7.684 7.684 7.746 -0.062 RESID 51 (C): HA -1.919 -1.919 4.177 -6.096 RESID 51 (C): H 4.993 4.993 8.145 -3.152 RESID 52 (K): N 121.643 121.643 122.571 -0.928 RESID 52 (K): HA 5.545 5.545 4.705 0.840 RESID 52 (K): H 7.729 7.729 8.049 -0.320 RESID 53 (G): N 104.830 104.830 108.665 -3.835 RESID 53 (G): H 9.306 9.306 8.647 0.659 RESID 54 (C): N 118.874 118.874 122.211 -3.337 RESID 54 (C): HA 4.415 4.415 3.955 0.460 RESID 54 (C): H 6.172 6.172 8.233 -2.061 RESID 55 (H): N 119.047 119.047 119.177 -0.130 RESID 55 (H): HA 8.557 8.557 4.365 4.192 RESID 55 (H): H 10.083 10.083 7.763 2.320 RESID 56 (E): N 119.125 119.125 118.128 0.997 RESID 56 (E): HA 4.780 4.780 4.094 0.686 RESID 56 (E): H 9.871 9.871 8.512 1.359 RESID 57 (E): N 120.962 120.962 118.444 2.518 RESID 57 (E): HA 4.301 4.301 4.209 0.092 RESID 57 (E): H 8.337 8.337 7.945 0.392 RESID 58 (M): N 114.871 114.871 117.642 -2.771 RESID 58 (M): HA 4.270 4.270 4.311 -0.041 RESID 58 (M): H 9.289 9.289 8.365 0.924 RESID 59 (K): N 115.252 115.252 113.653 1.599 RESID 59 (K): HA 4.191 4.191 3.961 0.230 RESID 59 (K): H 8.157 8.157 8.000 0.157 RESID 60 (K): N 118.225 118.225 118.916 -0.691 RESID 60 (K): HA 3.865 3.865 4.489 -0.624 RESID 60 (K): H 8.245 8.245 7.563 0.682 RESID 61 (G): N 102.395 102.395 110.381 -7.986 RESID 61 (G): H 6.115 6.115 8.282 -2.167 RESID 62 (P): HA 4.514 4.514 4.737 -0.223 RESID 63 (T): N 111.336 111.336 111.776 -0.440 RESID 63 (T): HA 4.951 4.951 4.467 0.484 RESID 63 (T): H 8.757 8.757 8.029 0.728 RESID 64 (K): N 123.633 123.633 122.453 1.180 RESID 64 (K): HA 4.001 4.001 4.451 -0.450 RESID 64 (K): H 8.034 8.034 7.620 0.414 RESID 65 (C): N 116.426 116.426 119.767 -3.341 RESID 65 (C): HA -1.385 -1.385 4.387 -5.772 RESID 65 (C): H 6.648 6.648 8.688 -2.040 RESID 66 (G): N 102.751 102.751 108.833 -6.082 RESID 66 (G): H 8.344 8.344 8.635 -0.291 RESID 67 (E): N 115.893 115.893 118.357 -2.464 RESID 67 (E): HA 4.141 4.141 4.245 -0.104 RESID 67 (E): H 6.998 6.998 8.163 -1.165 RESID 68 (C): N 113.306 113.306 117.002 -3.696 RESID 68 (C): HA 5.542 5.542 4.405 1.137 RESID 68 (C): H 6.644 6.644 8.210 -1.567 RESID 69 (H): N 121.421 121.421 117.357 4.064 RESID 69 (H): HA 10.514 10.514 5.530 4.984 RESID 69 (H): H 11.614 11.614 8.579 3.035 RESID 70 (K): N 127.268 127.268 117.788 9.480 RESID 70 (K): HA 5.834 5.834 3.965 1.869 RESID 70 (K): H 10.287 10.287 8.750 1.537 N HA C CA CB H RESID 3 (D): 0.610 2.402 ----- ----- ----- 1.468 RESID 4 (I): -3.175 0.813 ----- ----- ----- 1.575 RESID 5 (V): 1.577 0.397 ----- ----- ----- 0.676 RESID 6 (L): 1.690 -0.018 ----- ----- ----- 1.721 RESID 7 (K): 2.935 0.950 ----- ----- ----- 0.719 RESID 8 (A): -2.353 0.074 ----- ----- ----- 1.733 RESID 9 (K): 4.360 0.131 ----- ----- ----- 1.415 RESID 10 (N): -2.412 0.336 ----- ----- ----- 1.829 RESID 11 (G): 4.130 ----- ----- ----- ----- 1.558 RESID 12 (D): 12.390 2.320 ----- ----- ----- 1.984 RESID 13 (V): 5.159 1.745 ----- ----- ----- 2.500 RESID 14 (K): 2.558 0.505 ----- ----- ----- 1.716 RESID 15 (F): -0.781 0.953 ----- ----- ----- 1.789 RESID 16 (P): ----- 2.607 ----- ----- ----- ----- RESID 17 (H): 12.003 4.681 ----- ----- ----- 3.567 RESID 18 (K): 6.731 3.508 ----- ----- ----- 5.203 RESID 19 (A): 3.150 1.389 ----- ----- ----- 2.673 RESID 20 (H): 3.532 3.340 ----- ----- ----- 4.485 RESID 21 (Q): 4.015 -0.575 ----- ----- ----- 2.443 RESID 22 (K): -0.260 0.060 ----- ----- ----- 0.432 RESID 23 (A): -1.330 -0.058 ----- ----- ----- -0.119 RESID 24 (V): -3.561 -0.417 ----- ----- ----- 0.415 RESID 25 (P): ----- 0.038 ----- ----- ----- ----- RESID 26 (D): 1.043 -0.360 ----- ----- ----- -0.892 RESID 27 (C): 1.680 -2.037 ----- ----- ----- -0.864 RESID 28 (K): -5.580 1.420 ----- ----- ----- 0.150 RESID 29 (K): -1.754 -0.157 ----- ----- ----- -1.166 RESID 30 (C): -3.049 0.017 ----- ----- ----- -1.074 RESID 31 (H): 3.577 5.355 ----- ----- ----- 4.237 RESID 32 (E): 7.670 1.083 ----- ----- ----- 2.620 RESID 33 (K): -0.948 1.015 ----- ----- ----- 1.940 RESID 34 (G): 3.639 ----- ----- ----- ----- 1.283 RESID 35 (P): ----- 2.161 ----- ----- ----- ----- RESID 37 (K): -3.220 -1.519 ----- ----- ----- -0.808 RESID 38 (I): 3.249 1.356 ----- ----- ----- 1.705 RESID 39 (E): 2.861 -0.001 ----- ----- ----- 0.569 RESID 40 (G): 1.574 ----- ----- ----- ----- 0.236 RESID 41 (F): -4.122 -0.795 ----- ----- ----- -0.409 RESID 42 (G): ----- ----- ----- ----- ----- -3.172 RESID 43 (K): 2.026 -3.949 ----- ----- ----- -1.056 RESID 44 (E): -2.017 2.198 ----- ----- ----- 0.463 RESID 45 (M): 1.300 0.127 ----- ----- ----- 0.606 RESID 46 (A): 0.359 -2.174 ----- ----- ----- -0.362 RESID 47 (H): 1.853 4.050 ----- ----- ----- 4.176 RESID 48 (G): 4.875 ----- ----- ----- ----- 0.663 RESID 49 (K): 4.983 -1.027 ----- ----- ----- 0.795 RESID 50 (G): -0.921 ----- ----- ----- ----- -0.062 RESID 51 (C): ----- -6.096 ----- ----- ----- -3.152 RESID 52 (K): -0.928 0.840 ----- ----- ----- -0.320 RESID 53 (G): -3.835 ----- ----- ----- ----- 0.659 RESID 54 (C): -3.337 0.460 ----- ----- ----- -2.061 RESID 55 (H): -0.130 4.192 ----- ----- ----- 2.320 RESID 56 (E): 0.997 0.686 ----- ----- ----- 1.359 RESID 57 (E): 2.518 0.092 ----- ----- ----- 0.392 RESID 58 (M): -2.771 -0.041 ----- ----- ----- 0.924 RESID 59 (K): 1.599 0.230 ----- ----- ----- 0.157 RESID 60 (K): -0.691 -0.624 ----- ----- ----- 0.682 RESID 61 (G): -7.986 ----- ----- ----- ----- -2.167 RESID 62 (P): ----- -0.223 ----- ----- ----- ----- RESID 63 (T): -0.440 0.484 ----- ----- ----- 0.728 RESID 64 (K): 1.180 -0.450 ----- ----- ----- 0.414 RESID 65 (C): -3.341 -5.772 ----- ----- ----- -2.040 RESID 66 (G): -6.082 ----- ----- ----- ----- -0.291 RESID 67 (E): -2.464 -0.104 ----- ----- ----- -1.165 RESID 68 (C): -3.696 1.137 ----- ----- ----- -1.567 RESID 69 (H): 4.064 4.984 ----- ----- ----- 3.035 RESID 70 (K): 9.480 1.869 ----- ----- ----- 1.537 DATA CS_STAT_INFO N RMS: 4.187 ppm Count: 62 Average Difference: -0.995 +/- 4.101 ppm DATA CS_STAT_INFO HA RMS: 2.173 ppm Count: 78 Average Difference: -0.415 +/- 2.146 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: 1.899 ppm Count: 64 Average Difference: -0.795 +/- 1.738 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 117.247 7.120 RESID 2 (D): HA 7.247 7.247 4.636 2.611 RESID 2 (D): H 10.343 10.343 8.053 2.290 RESID 3 (D): N 120.501 120.501 121.098 -0.597 RESID 3 (D): HA 7.279 7.279 4.903 2.376 RESID 3 (D): H 9.546 9.546 8.066 1.480 RESID 4 (I): N 123.994 123.994 127.421 -3.427 RESID 4 (I): HA 5.099 5.099 4.318 0.781 RESID 4 (I): H 10.258 10.258 9.035 1.223 RESID 5 (V): N 129.474 129.474 128.292 1.182 RESID 5 (V): HA 4.932 4.932 4.558 0.374 RESID 5 (V): H 9.384 9.384 8.771 0.613 RESID 6 (L): N 132.431 132.431 130.772 1.659 RESID 6 (L): HA 4.542 4.542 4.545 -0.003 RESID 6 (L): H 9.655 9.655 8.096 1.559 RESID 7 (K): N 124.598 124.598 121.082 3.516 RESID 7 (K): HA 4.947 4.947 4.055 0.892 RESID 7 (K): H 8.556 8.556 7.881 0.675 RESID 8 (A): N 124.683 124.683 127.476 -2.793 RESID 8 (A): HA 4.782 4.782 4.529 0.253 RESID 8 (A): H 10.136 10.136 8.422 1.714 RESID 9 (K): N 125.212 125.212 119.717 5.495 RESID 9 (K): HA 4.337 4.337 4.378 -0.041 RESID 9 (K): H 10.009 10.009 8.646 1.363 RESID 10 (N): N 114.864 114.864 116.818 -1.954 RESID 10 (N): HA 5.107 5.107 4.849 0.258 RESID 10 (N): H 9.692 9.692 7.842 1.850 RESID 11 (G): N 113.592 113.592 108.486 5.106 RESID 11 (G): H 9.484 9.484 7.969 1.515 RESID 12 (D): N 133.500 133.500 122.769 10.731 RESID 12 (D): HA 6.986 6.986 4.643 2.343 RESID 12 (D): H 10.354 10.354 8.463 1.891 RESID 13 (V): N 122.888 122.888 117.944 4.944 RESID 13 (V): HA 6.764 6.764 4.715 2.049 RESID 13 (V): H 10.729 10.729 8.248 2.481 RESID 14 (K): N 130.045 130.045 128.616 1.429 RESID 14 (K): HA 5.074 5.074 4.440 0.634 RESID 14 (K): H 9.987 9.987 8.597 1.390 RESID 15 (F): N 126.228 126.228 126.752 -0.524 RESID 15 (F): HA 5.815 5.815 4.883 0.932 RESID 15 (F): H 9.869 9.869 8.221 1.648 RESID 16 (P): HA 7.385 7.385 4.610 2.775 RESID 17 (H): N 138.291 138.291 126.436 11.855 RESID 17 (H): HA 8.377 8.377 3.668 4.709 RESID 17 (H): H 11.607 11.607 8.129 3.478 RESID 18 (K): N 126.220 126.220 118.453 7.767 RESID 18 (K): HA 7.447 7.447 3.978 3.469 RESID 18 (K): H 12.968 12.968 7.811 5.157 RESID 19 (A): N 124.418 124.418 120.882 3.536 RESID 19 (A): HA 5.578 5.578 4.216 1.362 RESID 19 (A): H 10.987 10.987 8.240 2.747 RESID 20 (H): N 118.446 118.446 117.096 1.350 RESID 20 (H): HA 7.924 7.924 4.470 3.454 RESID 20 (H): H 12.109 12.109 8.290 3.819 RESID 21 (Q): N 121.637 121.637 118.256 3.381 RESID 21 (Q): HA 3.756 3.756 4.255 -0.499 RESID 21 (Q): H 9.883 9.883 7.708 2.175 RESID 22 (K): N 117.108 117.108 118.275 -1.167 RESID 22 (K): HA 4.448 4.448 4.447 0.001 RESID 22 (K): H 8.086 8.086 7.596 0.490 RESID 23 (A): N 119.728 119.728 121.316 -1.588 RESID 23 (A): HA 4.376 4.376 4.369 0.007 RESID 23 (A): H 8.047 8.047 7.948 0.099 RESID 24 (V): N 118.949 118.949 116.925 2.024 RESID 24 (V): HA 3.824 3.824 4.468 -0.644 RESID 24 (V): H 8.394 8.394 7.553 0.841 RESID 25 (P): HA 4.223 4.223 4.232 -0.009 RESID 26 (D): N 118.341 118.341 116.518 1.823 RESID 26 (D): HA 4.399 4.399 4.809 -0.410 RESID 26 (D): H 7.169 7.169 7.801 -0.632 RESID 27 (C): N 124.578 124.578 122.936 1.642 RESID 27 (C): HA 2.046 2.046 4.155 -2.109 RESID 27 (C): H 7.468 7.468 9.074 -1.606 RESID 28 (K): N 115.097 115.097 117.589 -2.492 RESID 28 (K): HA 5.514 5.514 4.454 1.060 RESID 28 (K): H 8.329 8.329 7.936 0.393 RESID 29 (K): N 118.552 118.552 121.276 -2.724 RESID 29 (K): HA 3.787 3.787 4.065 -0.278 RESID 29 (K): H 7.449 7.449 8.727 -1.278 RESID 30 (C): N 111.091 111.091 114.399 -3.308 RESID 30 (C): HA 4.399 4.399 4.523 -0.124 RESID 30 (C): H 6.636 6.636 8.338 -1.702 RESID 31 (H): N 122.497 122.497 119.052 3.445 RESID 31 (H): HA 10.231 10.231 4.392 5.839 RESID 31 (H): H 11.948 11.948 8.316 3.632 RESID 32 (E): N 128.508 128.508 116.852 11.656 RESID 32 (E): HA 5.147 5.147 3.965 1.182 RESID 32 (E): H 10.401 10.401 8.635 1.766 RESID 33 (K): N 117.199 117.199 120.524 -3.325 RESID 33 (K): HA 5.304 5.304 4.192 1.112 RESID 33 (K): H 10.277 10.277 8.461 1.816 RESID 34 (G): N 109.000 109.000 104.318 4.682 RESID 34 (G): H 8.997 8.997 7.768 1.229 RESID 35 (P): HA 6.237 6.237 4.101 2.136 RESID 37 (K): N 118.406 118.406 122.942 -4.536 RESID 37 (K): HA 2.806 2.806 4.261 -1.455 RESID 37 (K): H 7.501 7.501 8.288 -0.787 RESID 38 (I): N 128.016 128.016 124.287 3.729 RESID 38 (I): HA 5.325 5.325 3.868 1.457 RESID 38 (I): H 9.561 9.561 7.936 1.625 RESID 39 (E): N 131.257 131.257 128.265 2.992 RESID 39 (E): HA 4.048 4.048 3.978 0.070 RESID 39 (E): H 9.317 9.317 8.784 0.533 RESID 40 (G): N 112.897 112.897 112.478 0.419 RESID 40 (G): H 8.977 8.977 8.647 0.330 RESID 41 (F): N 121.371 121.371 123.127 -1.756 RESID 41 (F): HA 3.541 3.541 4.300 -0.759 RESID 41 (F): H 7.595 7.595 7.900 -0.305 RESID 42 (G): H 4.698 4.698 7.940 -3.242 RESID 43 (K): N 121.161 121.161 121.072 0.089 RESID 43 (K): HA -0.118 -0.118 4.120 -4.238 RESID 43 (K): H 7.221 7.221 8.598 -1.377 RESID 44 (E): N 117.347 117.347 120.288 -2.941 RESID 44 (E): HA 6.128 6.128 4.033 2.095 RESID 44 (E): H 8.811 8.811 8.611 0.200 RESID 45 (M): N 119.032 119.032 117.252 1.780 RESID 45 (M): HA 4.195 4.195 4.074 0.121 RESID 45 (M): H 8.202 8.202 7.937 0.265 RESID 46 (A): N 120.454 120.454 121.458 -1.004 RESID 46 (A): HA 1.728 1.728 3.798 -2.070 RESID 46 (A): H 7.585 7.585 7.943 -0.358 RESID 47 (H): N 118.598 118.598 115.707 2.891 RESID 47 (H): HA 8.274 8.274 4.238 4.036 RESID 47 (H): H 11.691 11.691 7.634 4.057 RESID 48 (G): N 112.155 112.155 106.364 5.791 RESID 48 (G): H 8.572 8.572 7.778 0.794 RESID 49 (K): N 126.044 126.044 121.322 4.722 RESID 49 (K): HA 3.317 3.317 4.266 -0.949 RESID 49 (K): H 9.177 9.177 8.404 0.773 RESID 50 (G): N 104.401 104.401 105.750 -1.349 RESID 50 (G): H 7.684 7.684 7.484 0.200 RESID 51 (C): HA -1.919 -1.919 4.122 -6.041 RESID 51 (C): H 4.993 4.993 7.922 -2.929 RESID 52 (K): N 121.643 121.643 122.701 -1.058 RESID 52 (K): HA 5.545 5.545 4.467 1.078 RESID 52 (K): H 7.729 7.729 7.974 -0.245 RESID 53 (G): N 104.830 104.830 108.549 -3.719 RESID 53 (G): H 9.306 9.306 8.774 0.532 RESID 54 (C): N 118.874 118.874 122.427 -3.553 RESID 54 (C): HA 4.415 4.415 3.947 0.468 RESID 54 (C): H 6.172 6.172 8.321 -2.149 RESID 55 (H): N 119.047 119.047 118.515 0.532 RESID 55 (H): HA 8.557 8.557 4.442 4.115 RESID 55 (H): H 10.083 10.083 7.788 2.295 RESID 56 (E): N 119.125 119.125 117.820 1.305 RESID 56 (E): HA 4.780 4.780 4.153 0.627 RESID 56 (E): H 9.871 9.871 8.350 1.521 RESID 57 (E): N 120.962 120.962 119.146 1.816 RESID 57 (E): HA 4.301 4.301 4.235 0.066 RESID 57 (E): H 8.337 8.337 8.186 0.151 RESID 58 (M): N 114.871 114.871 117.374 -2.503 RESID 58 (M): HA 4.270 4.270 4.295 -0.025 RESID 58 (M): H 9.289 9.289 8.302 0.987 RESID 59 (K): N 115.252 115.252 116.177 -0.925 RESID 59 (K): HA 4.191 4.191 4.058 0.133 RESID 59 (K): H 8.157 8.157 7.796 0.361 RESID 60 (K): N 118.225 118.225 117.119 1.106 RESID 60 (K): HA 3.865 3.865 4.549 -0.684 RESID 60 (K): H 8.245 8.245 7.873 0.372 RESID 61 (G): N 102.395 102.395 109.548 -7.153 RESID 61 (G): H 6.115 6.115 8.221 -2.106 RESID 62 (P): HA 4.514 4.514 4.767 -0.253 RESID 63 (T): N 111.336 111.336 112.261 -0.925 RESID 63 (T): HA 4.951 4.951 4.406 0.545 RESID 63 (T): H 8.757 8.757 8.435 0.322 RESID 64 (K): N 123.633 123.633 122.691 0.942 RESID 64 (K): HA 4.001 4.001 4.318 -0.317 RESID 64 (K): H 8.034 8.034 7.916 0.118 RESID 65 (C): N 116.426 116.426 119.711 -3.285 RESID 65 (C): HA -1.385 -1.385 4.407 -5.792 RESID 65 (C): H 6.648 6.648 8.743 -2.095 RESID 66 (G): N 102.751 102.751 108.544 -5.793 RESID 66 (G): H 8.344 8.344 8.808 -0.464 RESID 67 (E): N 115.893 115.893 119.460 -3.567 RESID 67 (E): HA 4.141 4.141 4.314 -0.173 RESID 67 (E): H 6.998 6.998 8.375 -1.377 RESID 68 (C): N 113.306 113.306 116.637 -3.331 RESID 68 (C): HA 5.542 5.542 4.415 1.127 RESID 68 (C): H 6.644 6.644 8.281 -1.637 RESID 69 (H): N 121.421 121.421 118.635 2.786 RESID 69 (H): HA 10.514 10.514 5.488 5.026 RESID 69 (H): H 11.614 11.614 8.678 2.936 RESID 70 (K): N 127.268 127.268 125.630 1.638 RESID 70 (K): HA 5.834 5.834 4.506 1.328 RESID 70 (K): H 10.287 10.287 8.051 2.236 N HA C CA CB H RESID 3 (D): -0.597 2.376 ----- ----- ----- 1.480 RESID 4 (I): -3.427 0.781 ----- ----- ----- 1.223 RESID 5 (V): 1.182 0.374 ----- ----- ----- 0.613 RESID 6 (L): 1.659 -0.003 ----- ----- ----- 1.559 RESID 7 (K): 3.516 0.892 ----- ----- ----- 0.675 RESID 8 (A): -2.793 0.253 ----- ----- ----- 1.714 RESID 9 (K): 5.495 -0.041 ----- ----- ----- 1.363 RESID 10 (N): -1.954 0.258 ----- ----- ----- 1.850 RESID 11 (G): 5.106 ----- ----- ----- ----- 1.515 RESID 12 (D): 10.731 2.343 ----- ----- ----- 1.891 RESID 13 (V): 4.944 2.049 ----- ----- ----- 2.481 RESID 14 (K): 1.429 0.634 ----- ----- ----- 1.390 RESID 15 (F): -0.524 0.932 ----- ----- ----- 1.648 RESID 16 (P): ----- 2.775 ----- ----- ----- ----- RESID 17 (H): 11.855 4.709 ----- ----- ----- 3.478 RESID 18 (K): 7.767 3.469 ----- ----- ----- 5.157 RESID 19 (A): 3.536 1.362 ----- ----- ----- 2.747 RESID 20 (H): 1.350 3.454 ----- ----- ----- 3.819 RESID 21 (Q): 3.381 -0.499 ----- ----- ----- 2.175 RESID 22 (K): -1.167 0.001 ----- ----- ----- 0.490 RESID 23 (A): -1.588 0.007 ----- ----- ----- 0.099 RESID 24 (V): 2.024 -0.644 ----- ----- ----- 0.841 RESID 25 (P): ----- -0.009 ----- ----- ----- ----- RESID 26 (D): 1.823 -0.410 ----- ----- ----- -0.632 RESID 27 (C): 1.642 -2.109 ----- ----- ----- -1.606 RESID 28 (K): -2.492 1.060 ----- ----- ----- 0.393 RESID 29 (K): -2.724 -0.278 ----- ----- ----- -1.278 RESID 30 (C): -3.308 -0.124 ----- ----- ----- -1.702 RESID 31 (H): 3.445 5.839 ----- ----- ----- 3.632 RESID 32 (E): 11.656 1.182 ----- ----- ----- 1.766 RESID 33 (K): -3.325 1.112 ----- ----- ----- 1.816 RESID 34 (G): 4.682 ----- ----- ----- ----- 1.229 RESID 35 (P): ----- 2.136 ----- ----- ----- ----- RESID 37 (K): -4.536 -1.455 ----- ----- ----- -0.787 RESID 38 (I): 3.729 1.457 ----- ----- ----- 1.625 RESID 39 (E): 2.992 0.070 ----- ----- ----- 0.533 RESID 40 (G): 0.419 ----- ----- ----- ----- 0.330 RESID 41 (F): -1.756 -0.759 ----- ----- ----- -0.305 RESID 42 (G): ----- ----- ----- ----- ----- -3.242 RESID 43 (K): 0.089 -4.238 ----- ----- ----- -1.377 RESID 44 (E): -2.941 2.095 ----- ----- ----- 0.200 RESID 45 (M): 1.780 0.121 ----- ----- ----- 0.265 RESID 46 (A): -1.004 -2.070 ----- ----- ----- -0.358 RESID 47 (H): 2.891 4.036 ----- ----- ----- 4.057 RESID 48 (G): 5.791 ----- ----- ----- ----- 0.794 RESID 49 (K): 4.722 -0.949 ----- ----- ----- 0.773 RESID 50 (G): -1.349 ----- ----- ----- ----- 0.200 RESID 51 (C): ----- -6.041 ----- ----- ----- -2.929 RESID 52 (K): -1.058 1.078 ----- ----- ----- -0.245 RESID 53 (G): -3.719 ----- ----- ----- ----- 0.532 RESID 54 (C): -3.553 0.468 ----- ----- ----- -2.149 RESID 55 (H): 0.532 4.115 ----- ----- ----- 2.295 RESID 56 (E): 1.305 0.627 ----- ----- ----- 1.521 RESID 57 (E): 1.816 0.066 ----- ----- ----- 0.151 RESID 58 (M): -2.503 -0.025 ----- ----- ----- 0.987 RESID 59 (K): -0.925 0.133 ----- ----- ----- 0.361 RESID 60 (K): 1.106 -0.684 ----- ----- ----- 0.372 RESID 61 (G): -7.153 ----- ----- ----- ----- -2.106 RESID 62 (P): ----- -0.253 ----- ----- ----- ----- RESID 63 (T): -0.925 0.545 ----- ----- ----- 0.322 RESID 64 (K): 0.942 -0.317 ----- ----- ----- 0.118 RESID 65 (C): -3.285 -5.792 ----- ----- ----- -2.095 RESID 66 (G): -5.793 ----- ----- ----- ----- -0.464 RESID 67 (E): -3.567 -0.173 ----- ----- ----- -1.377 RESID 68 (C): -3.331 1.127 ----- ----- ----- -1.637 RESID 69 (H): 2.786 5.026 ----- ----- ----- 2.936 RESID 70 (K): 1.638 1.328 ----- ----- ----- 2.236 DATA CS_STAT_INFO N RMS: 4.082 ppm Count: 62 Average Difference: -0.897 +/- 4.015 ppm DATA CS_STAT_INFO HA RMS: 2.184 ppm Count: 78 Average Difference: -0.410 +/- 2.160 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: 1.838 ppm Count: 64 Average Difference: -0.713 +/- 1.707 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 118.497 5.870 RESID 2 (D): HA 7.247 7.247 4.608 2.639 RESID 2 (D): H 10.343 10.343 8.389 1.954 RESID 3 (D): N 120.501 120.501 120.021 0.480 RESID 3 (D): HA 7.279 7.279 5.039 2.240 RESID 3 (D): H 9.546 9.546 8.258 1.288 RESID 4 (I): N 123.994 123.994 124.302 -0.308 RESID 4 (I): HA 5.099 5.099 4.297 0.802 RESID 4 (I): H 10.258 10.258 9.134 1.124 RESID 5 (V): N 129.474 129.474 128.497 0.977 RESID 5 (V): HA 4.932 4.932 4.356 0.576 RESID 5 (V): H 9.384 9.384 8.750 0.634 RESID 6 (L): N 132.431 132.431 129.529 2.902 RESID 6 (L): HA 4.542 4.542 4.483 0.059 RESID 6 (L): H 9.655 9.655 8.240 1.415 RESID 7 (K): N 124.598 124.598 124.705 -0.107 RESID 7 (K): HA 4.947 4.947 4.027 0.920 RESID 7 (K): H 8.556 8.556 7.865 0.691 RESID 8 (A): N 124.683 124.683 126.775 -2.092 RESID 8 (A): HA 4.782 4.782 4.633 0.149 RESID 8 (A): H 10.136 10.136 8.032 2.104 RESID 9 (K): N 125.212 125.212 121.361 3.851 RESID 9 (K): HA 4.337 4.337 4.334 0.003 RESID 9 (K): H 10.009 10.009 8.479 1.530 RESID 10 (N): N 114.864 114.864 116.816 -1.952 RESID 10 (N): HA 5.107 5.107 4.685 0.422 RESID 10 (N): H 9.692 9.692 7.768 1.924 RESID 11 (G): N 113.592 113.592 107.700 5.892 RESID 11 (G): H 9.484 9.484 7.884 1.600 RESID 12 (D): N 133.500 133.500 122.836 10.664 RESID 12 (D): HA 6.986 6.986 4.728 2.258 RESID 12 (D): H 10.354 10.354 8.549 1.805 RESID 13 (V): N 122.888 122.888 119.626 3.262 RESID 13 (V): HA 6.764 6.764 4.863 1.901 RESID 13 (V): H 10.729 10.729 8.135 2.594 RESID 14 (K): N 130.045 130.045 128.283 1.762 RESID 14 (K): HA 5.074 5.074 4.483 0.591 RESID 14 (K): H 9.987 9.987 8.515 1.472 RESID 15 (F): N 126.228 126.228 126.069 0.159 RESID 15 (F): HA 5.815 5.815 4.922 0.893 RESID 15 (F): H 9.869 9.869 8.160 1.709 RESID 16 (P): HA 7.385 7.385 4.625 2.760 RESID 17 (H): N 138.291 138.291 127.509 10.782 RESID 17 (H): HA 8.377 8.377 4.174 4.203 RESID 17 (H): H 11.607 11.607 9.095 2.512 RESID 18 (K): N 126.220 126.220 120.241 5.979 RESID 18 (K): HA 7.447 7.447 4.100 3.347 RESID 18 (K): H 12.968 12.968 7.903 5.065 RESID 19 (A): N 124.418 124.418 120.116 4.302 RESID 19 (A): HA 5.578 5.578 4.204 1.374 RESID 19 (A): H 10.987 10.987 8.068 2.919 RESID 20 (H): N 118.446 118.446 117.633 0.813 RESID 20 (H): HA 7.924 7.924 4.437 3.487 RESID 20 (H): H 12.109 12.109 8.089 4.020 RESID 21 (Q): N 121.637 121.637 118.215 3.422 RESID 21 (Q): HA 3.756 3.756 4.369 -0.613 RESID 21 (Q): H 9.883 9.883 7.972 1.911 RESID 22 (K): N 117.108 117.108 117.561 -0.453 RESID 22 (K): HA 4.448 4.448 4.477 -0.029 RESID 22 (K): H 8.086 8.086 7.796 0.290 RESID 23 (A): N 119.728 119.728 121.508 -1.780 RESID 23 (A): HA 4.376 4.376 4.560 -0.184 RESID 23 (A): H 8.047 8.047 7.587 0.460 RESID 24 (V): N 118.949 118.949 119.057 -0.108 RESID 24 (V): HA 3.824 3.824 4.491 -0.667 RESID 24 (V): H 8.394 8.394 7.986 0.408 RESID 25 (P): HA 4.223 4.223 4.202 0.021 RESID 26 (D): N 118.341 118.341 116.149 2.192 RESID 26 (D): HA 4.399 4.399 4.693 -0.294 RESID 26 (D): H 7.169 7.169 7.673 -0.504 RESID 27 (C): N 124.578 124.578 124.507 0.071 RESID 27 (C): HA 2.046 2.046 4.384 -2.338 RESID 27 (C): H 7.468 7.468 8.757 -1.289 RESID 28 (K): N 115.097 115.097 117.620 -2.523 RESID 28 (K): HA 5.514 5.514 4.003 1.511 RESID 28 (K): H 8.329 8.329 8.602 -0.273 RESID 29 (K): N 118.552 118.552 119.161 -0.609 RESID 29 (K): HA 3.787 3.787 4.274 -0.487 RESID 29 (K): H 7.449 7.449 8.178 -0.729 RESID 30 (C): N 111.091 111.091 115.279 -4.188 RESID 30 (C): HA 4.399 4.399 4.554 -0.155 RESID 30 (C): H 6.636 6.636 8.371 -1.735 RESID 31 (H): N 122.497 122.497 119.847 2.650 RESID 31 (H): HA 10.231 10.231 4.338 5.893 RESID 31 (H): H 11.948 11.948 8.368 3.580 RESID 32 (E): N 128.508 128.508 118.374 10.134 RESID 32 (E): HA 5.147 5.147 4.037 1.110 RESID 32 (E): H 10.401 10.401 8.661 1.740 RESID 33 (K): N 117.199 117.199 121.460 -4.261 RESID 33 (K): HA 5.304 5.304 4.228 1.076 RESID 33 (K): H 10.277 10.277 8.714 1.563 RESID 34 (G): N 109.000 109.000 106.157 2.843 RESID 34 (G): H 8.997 8.997 7.798 1.199 RESID 35 (P): HA 6.237 6.237 4.367 1.870 RESID 37 (K): N 118.406 118.406 122.711 -4.305 RESID 37 (K): HA 2.806 2.806 4.335 -1.529 RESID 37 (K): H 7.501 7.501 8.275 -0.774 RESID 38 (I): N 128.016 128.016 124.521 3.495 RESID 38 (I): HA 5.325 5.325 3.918 1.407 RESID 38 (I): H 9.561 9.561 8.472 1.089 RESID 39 (E): N 131.257 131.257 128.614 2.643 RESID 39 (E): HA 4.048 4.048 4.022 0.026 RESID 39 (E): H 9.317 9.317 8.807 0.510 RESID 40 (G): N 112.897 112.897 112.126 0.771 RESID 40 (G): H 8.977 8.977 8.656 0.321 RESID 41 (F): N 121.371 121.371 125.443 -4.072 RESID 41 (F): HA 3.541 3.541 4.203 -0.662 RESID 41 (F): H 7.595 7.595 8.051 -0.456 RESID 42 (G): H 4.698 4.698 7.566 -2.868 RESID 43 (K): N 121.161 121.161 120.863 0.298 RESID 43 (K): HA -0.118 -0.118 4.201 -4.319 RESID 43 (K): H 7.221 7.221 8.548 -1.327 RESID 44 (E): N 117.347 117.347 120.484 -3.137 RESID 44 (E): HA 6.128 6.128 4.102 2.026 RESID 44 (E): H 8.811 8.811 8.631 0.180 RESID 45 (M): N 119.032 119.032 116.260 2.772 RESID 45 (M): HA 4.195 4.195 4.055 0.140 RESID 45 (M): H 8.202 8.202 7.884 0.318 RESID 46 (A): N 120.454 120.454 121.820 -1.366 RESID 46 (A): HA 1.728 1.728 3.834 -2.106 RESID 46 (A): H 7.585 7.585 7.835 -0.250 RESID 47 (H): N 118.598 118.598 116.343 2.255 RESID 47 (H): HA 8.274 8.274 4.292 3.982 RESID 47 (H): H 11.691 11.691 7.552 4.139 RESID 48 (G): N 112.155 112.155 107.175 4.980 RESID 48 (G): H 8.572 8.572 7.271 1.301 RESID 49 (K): N 126.044 126.044 121.329 4.715 RESID 49 (K): HA 3.317 3.317 4.355 -1.038 RESID 49 (K): H 9.177 9.177 8.342 0.835 RESID 50 (G): N 104.401 104.401 105.173 -0.772 RESID 50 (G): H 7.684 7.684 7.649 0.035 RESID 51 (C): HA -1.919 -1.919 4.243 -6.162 RESID 51 (C): H 4.993 4.993 8.158 -3.165 RESID 52 (K): N 121.643 121.643 122.513 -0.870 RESID 52 (K): HA 5.545 5.545 4.718 0.827 RESID 52 (K): H 7.729 7.729 8.097 -0.368 RESID 53 (G): N 104.830 104.830 108.924 -4.094 RESID 53 (G): H 9.306 9.306 8.665 0.641 RESID 54 (C): N 118.874 118.874 122.258 -3.384 RESID 54 (C): HA 4.415 4.415 3.954 0.461 RESID 54 (C): H 6.172 6.172 8.337 -2.165 RESID 55 (H): N 119.047 119.047 118.800 0.247 RESID 55 (H): HA 8.557 8.557 4.454 4.103 RESID 55 (H): H 10.083 10.083 7.945 2.138 RESID 56 (E): N 119.125 119.125 118.534 0.591 RESID 56 (E): HA 4.780 4.780 4.103 0.677 RESID 56 (E): H 9.871 9.871 8.115 1.756 RESID 57 (E): N 120.962 120.962 118.212 2.750 RESID 57 (E): HA 4.301 4.301 4.251 0.050 RESID 57 (E): H 8.337 8.337 8.100 0.237 RESID 58 (M): N 114.871 114.871 117.607 -2.736 RESID 58 (M): HA 4.270 4.270 4.329 -0.059 RESID 58 (M): H 9.289 9.289 8.493 0.796 RESID 59 (K): N 115.252 115.252 114.364 0.888 RESID 59 (K): HA 4.191 4.191 3.977 0.214 RESID 59 (K): H 8.157 8.157 8.055 0.102 RESID 60 (K): N 118.225 118.225 118.775 -0.550 RESID 60 (K): HA 3.865 3.865 4.496 -0.631 RESID 60 (K): H 8.245 8.245 7.546 0.699 RESID 61 (G): N 102.395 102.395 109.446 -7.051 RESID 61 (G): H 6.115 6.115 8.081 -1.966 RESID 62 (P): HA 4.514 4.514 4.777 -0.263 RESID 63 (T): N 111.336 111.336 110.269 1.067 RESID 63 (T): HA 4.951 4.951 4.476 0.475 RESID 63 (T): H 8.757 8.757 8.083 0.674 RESID 64 (K): N 123.633 123.633 122.057 1.576 RESID 64 (K): HA 4.001 4.001 4.399 -0.398 RESID 64 (K): H 8.034 8.034 7.981 0.053 RESID 65 (C): N 116.426 116.426 120.016 -3.590 RESID 65 (C): HA -1.385 -1.385 4.457 -5.842 RESID 65 (C): H 6.648 6.648 8.775 -2.127 RESID 66 (G): N 102.751 102.751 108.592 -5.841 RESID 66 (G): H 8.344 8.344 8.783 -0.439 RESID 67 (E): N 115.893 115.893 119.365 -3.472 RESID 67 (E): HA 4.141 4.141 4.362 -0.221 RESID 67 (E): H 6.998 6.998 8.344 -1.346 RESID 68 (C): N 113.306 113.306 116.851 -3.545 RESID 68 (C): HA 5.542 5.542 4.421 1.121 RESID 68 (C): H 6.644 6.644 8.088 -1.444 RESID 69 (H): N 121.421 121.421 117.766 3.655 RESID 69 (H): HA 10.514 10.514 5.645 4.869 RESID 69 (H): H 11.614 11.614 8.706 2.908 RESID 70 (K): N 127.268 127.268 120.826 6.442 RESID 70 (K): HA 5.834 5.834 4.660 1.174 RESID 70 (K): H 10.287 10.287 8.317 1.970 N HA C CA CB H RESID 3 (D): 0.480 2.240 ----- ----- ----- 1.288 RESID 4 (I): -0.308 0.802 ----- ----- ----- 1.124 RESID 5 (V): 0.977 0.576 ----- ----- ----- 0.634 RESID 6 (L): 2.902 0.059 ----- ----- ----- 1.415 RESID 7 (K): -0.107 0.920 ----- ----- ----- 0.691 RESID 8 (A): -2.092 0.149 ----- ----- ----- 2.104 RESID 9 (K): 3.851 0.003 ----- ----- ----- 1.530 RESID 10 (N): -1.952 0.422 ----- ----- ----- 1.924 RESID 11 (G): 5.892 ----- ----- ----- ----- 1.600 RESID 12 (D): 10.664 2.258 ----- ----- ----- 1.805 RESID 13 (V): 3.262 1.901 ----- ----- ----- 2.594 RESID 14 (K): 1.762 0.591 ----- ----- ----- 1.472 RESID 15 (F): 0.159 0.893 ----- ----- ----- 1.709 RESID 16 (P): ----- 2.760 ----- ----- ----- ----- RESID 17 (H): 10.782 4.203 ----- ----- ----- 2.512 RESID 18 (K): 5.979 3.347 ----- ----- ----- 5.065 RESID 19 (A): 4.302 1.374 ----- ----- ----- 2.919 RESID 20 (H): 0.813 3.487 ----- ----- ----- 4.020 RESID 21 (Q): 3.422 -0.613 ----- ----- ----- 1.911 RESID 22 (K): -0.453 -0.029 ----- ----- ----- 0.290 RESID 23 (A): -1.780 -0.184 ----- ----- ----- 0.460 RESID 24 (V): -0.108 -0.667 ----- ----- ----- 0.408 RESID 25 (P): ----- 0.021 ----- ----- ----- ----- RESID 26 (D): 2.192 -0.294 ----- ----- ----- -0.504 RESID 27 (C): 0.071 -2.338 ----- ----- ----- -1.289 RESID 28 (K): -2.523 1.511 ----- ----- ----- -0.273 RESID 29 (K): -0.609 -0.487 ----- ----- ----- -0.729 RESID 30 (C): -4.188 -0.155 ----- ----- ----- -1.735 RESID 31 (H): 2.650 5.893 ----- ----- ----- 3.580 RESID 32 (E): 10.134 1.110 ----- ----- ----- 1.740 RESID 33 (K): -4.261 1.076 ----- ----- ----- 1.563 RESID 34 (G): 2.843 ----- ----- ----- ----- 1.199 RESID 35 (P): ----- 1.870 ----- ----- ----- ----- RESID 37 (K): -4.305 -1.529 ----- ----- ----- -0.774 RESID 38 (I): 3.495 1.407 ----- ----- ----- 1.089 RESID 39 (E): 2.643 0.026 ----- ----- ----- 0.510 RESID 40 (G): 0.771 ----- ----- ----- ----- 0.321 RESID 41 (F): -4.072 -0.662 ----- ----- ----- -0.456 RESID 42 (G): ----- ----- ----- ----- ----- -2.868 RESID 43 (K): 0.298 -4.319 ----- ----- ----- -1.327 RESID 44 (E): -3.137 2.026 ----- ----- ----- 0.180 RESID 45 (M): 2.772 0.140 ----- ----- ----- 0.318 RESID 46 (A): -1.366 -2.106 ----- ----- ----- -0.250 RESID 47 (H): 2.255 3.982 ----- ----- ----- 4.139 RESID 48 (G): 4.980 ----- ----- ----- ----- 1.301 RESID 49 (K): 4.715 -1.038 ----- ----- ----- 0.835 RESID 50 (G): -0.772 ----- ----- ----- ----- 0.035 RESID 51 (C): ----- -6.162 ----- ----- ----- -3.165 RESID 52 (K): -0.870 0.827 ----- ----- ----- -0.368 RESID 53 (G): -4.094 ----- ----- ----- ----- 0.641 RESID 54 (C): -3.384 0.461 ----- ----- ----- -2.165 RESID 55 (H): 0.247 4.103 ----- ----- ----- 2.138 RESID 56 (E): 0.591 0.677 ----- ----- ----- 1.756 RESID 57 (E): 2.750 0.050 ----- ----- ----- 0.237 RESID 58 (M): -2.736 -0.059 ----- ----- ----- 0.796 RESID 59 (K): 0.888 0.214 ----- ----- ----- 0.102 RESID 60 (K): -0.550 -0.631 ----- ----- ----- 0.699 RESID 61 (G): -7.051 ----- ----- ----- ----- -1.966 RESID 62 (P): ----- -0.263 ----- ----- ----- ----- RESID 63 (T): 1.067 0.475 ----- ----- ----- 0.674 RESID 64 (K): 1.576 -0.398 ----- ----- ----- 0.053 RESID 65 (C): -3.590 -5.842 ----- ----- ----- -2.127 RESID 66 (G): -5.841 ----- ----- ----- ----- -0.439 RESID 67 (E): -3.472 -0.221 ----- ----- ----- -1.346 RESID 68 (C): -3.545 1.121 ----- ----- ----- -1.444 RESID 69 (H): 3.655 4.869 ----- ----- ----- 2.908 RESID 70 (K): 6.442 1.174 ----- ----- ----- 1.970 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 62 Average Difference: -0.822 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 2.177 ppm Count: 78 Average Difference: -0.380 +/- 2.157 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: 1.791 ppm Count: 64 Average Difference: -0.703 +/- 1.660 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 124.367 124.367 119.463 4.904 RESID 2 (D): HA 7.247 7.247 4.618 2.629 RESID 2 (D): H 10.343 10.343 8.412 1.931 RESID 3 (D): N 120.501 120.501 119.538 0.963 RESID 3 (D): HA 7.279 7.279 4.944 2.335 RESID 3 (D): H 9.546 9.546 8.184 1.362 RESID 4 (I): N 123.994 123.994 124.398 -0.404 RESID 4 (I): HA 5.099 5.099 4.344 0.755 RESID 4 (I): H 10.258 10.258 9.078 1.180 RESID 5 (V): N 129.474 129.474 128.442 1.032 RESID 5 (V): HA 4.932 4.932 4.594 0.338 RESID 5 (V): H 9.384 9.384 8.746 0.638 RESID 6 (L): N 132.431 132.431 130.153 2.278 RESID 6 (L): HA 4.542 4.542 4.553 -0.011 RESID 6 (L): H 9.655 9.655 8.074 1.581 RESID 7 (K): N 124.598 124.598 121.008 3.590 RESID 7 (K): HA 4.947 4.947 4.002 0.945 RESID 7 (K): H 8.556 8.556 8.009 0.547 RESID 8 (A): N 124.683 124.683 127.968 -3.285 RESID 8 (A): HA 4.782 4.782 4.468 0.314 RESID 8 (A): H 10.136 10.136 8.400 1.736 RESID 9 (K): N 125.212 125.212 119.508 5.704 RESID 9 (K): HA 4.337 4.337 4.297 0.040 RESID 9 (K): H 10.009 10.009 8.537 1.472 RESID 10 (N): N 114.864 114.864 117.132 -2.268 RESID 10 (N): HA 5.107 5.107 4.763 0.344 RESID 10 (N): H 9.692 9.692 7.658 2.034 RESID 11 (G): N 113.592 113.592 109.637 3.955 RESID 11 (G): H 9.484 9.484 8.017 1.467 RESID 12 (D): N 133.500 133.500 122.717 10.783 RESID 12 (D): HA 6.986 6.986 4.704 2.282 RESID 12 (D): H 10.354 10.354 8.393 1.961 RESID 13 (V): N 122.888 122.888 118.584 4.304 RESID 13 (V): HA 6.764 6.764 4.960 1.804 RESID 13 (V): H 10.729 10.729 8.258 2.471 RESID 14 (K): N 130.045 130.045 126.964 3.081 RESID 14 (K): HA 5.074 5.074 4.681 0.393 RESID 14 (K): H 9.987 9.987 8.392 1.595 RESID 15 (F): N 126.228 126.228 125.923 0.305 RESID 15 (F): HA 5.815 5.815 5.035 0.780 RESID 15 (F): H 9.869 9.869 8.113 1.756 RESID 16 (P): HA 7.385 7.385 4.650 2.735 RESID 17 (H): N 138.291 138.291 126.571 11.720 RESID 17 (H): HA 8.377 8.377 3.874 4.503 RESID 17 (H): H 11.607 11.607 8.814 2.793 RESID 18 (K): N 126.220 126.220 119.714 6.506 RESID 18 (K): HA 7.447 7.447 3.971 3.476 RESID 18 (K): H 12.968 12.968 7.852 5.116 RESID 19 (A): N 124.418 124.418 119.792 4.626 RESID 19 (A): HA 5.578 5.578 4.190 1.388 RESID 19 (A): H 10.987 10.987 7.387 3.600 RESID 20 (H): N 118.446 118.446 115.984 2.462 RESID 20 (H): HA 7.924 7.924 4.590 3.334 RESID 20 (H): H 12.109 12.109 7.917 4.192 RESID 21 (Q): N 121.637 121.637 117.223 4.414 RESID 21 (Q): HA 3.756 3.756 4.433 -0.677 RESID 21 (Q): H 9.883 9.883 7.473 2.410 RESID 22 (K): N 117.108 117.108 118.363 -1.255 RESID 22 (K): HA 4.448 4.448 4.392 0.056 RESID 22 (K): H 8.086 8.086 7.548 0.538 RESID 23 (A): N 119.728 119.728 120.719 -0.991 RESID 23 (A): HA 4.376 4.376 4.444 -0.068 RESID 23 (A): H 8.047 8.047 8.194 -0.147 RESID 24 (V): N 118.949 118.949 118.345 0.604 RESID 24 (V): HA 3.824 3.824 4.358 -0.534 RESID 24 (V): H 8.394 8.394 7.582 0.812 RESID 25 (P): HA 4.223 4.223 4.222 0.001 RESID 26 (D): N 118.341 118.341 116.200 2.141 RESID 26 (D): HA 4.399 4.399 4.806 -0.407 RESID 26 (D): H 7.169 7.169 7.680 -0.511 RESID 27 (C): N 124.578 124.578 124.415 0.163 RESID 27 (C): HA 2.046 2.046 4.176 -2.130 RESID 27 (C): H 7.468 7.468 8.678 -1.210 RESID 28 (K): N 115.097 115.097 119.883 -4.786 RESID 28 (K): HA 5.514 5.514 4.239 1.275 RESID 28 (K): H 8.329 8.329 7.896 0.433 RESID 29 (K): N 118.552 118.552 121.118 -2.566 RESID 29 (K): HA 3.787 3.787 4.100 -0.313 RESID 29 (K): H 7.449 7.449 8.587 -1.138 RESID 30 (C): N 111.091 111.091 115.712 -4.621 RESID 30 (C): HA 4.399 4.399 4.413 -0.014 RESID 30 (C): H 6.636 6.636 7.805 -1.169 RESID 31 (H): N 122.497 122.497 118.281 4.216 RESID 31 (H): HA 10.231 10.231 4.412 5.819 RESID 31 (H): H 11.948 11.948 7.850 4.098 RESID 32 (E): N 128.508 128.508 117.854 10.654 RESID 32 (E): HA 5.147 5.147 4.128 1.019 RESID 32 (E): H 10.401 10.401 8.584 1.817 RESID 33 (K): N 117.199 117.199 118.653 -1.454 RESID 33 (K): HA 5.304 5.304 4.135 1.169 RESID 33 (K): H 10.277 10.277 8.388 1.889 RESID 34 (G): N 109.000 109.000 111.021 -2.021 RESID 34 (G): H 8.997 8.997 8.174 0.823 RESID 35 (P): HA 6.237 6.237 3.658 2.579 RESID 37 (K): N 118.406 118.406 119.246 -0.840 RESID 37 (K): HA 2.806 2.806 3.995 -1.189 RESID 37 (K): H 7.501 7.501 8.297 -0.796 RESID 38 (I): N 128.016 128.016 123.503 4.513 RESID 38 (I): HA 5.325 5.325 4.115 1.210 RESID 38 (I): H 9.561 9.561 8.291 1.270 RESID 39 (E): N 131.257 131.257 127.020 4.237 RESID 39 (E): HA 4.048 4.048 4.095 -0.047 RESID 39 (E): H 9.317 9.317 8.709 0.608 RESID 40 (G): N 112.897 112.897 111.769 1.128 RESID 40 (G): H 8.977 8.977 8.239 0.738 RESID 41 (F): N 121.371 121.371 122.917 -1.546 RESID 41 (F): HA 3.541 3.541 4.170 -0.629 RESID 41 (F): H 7.595 7.595 8.161 -0.566 RESID 42 (G): H 4.698 4.698 7.299 -2.601 RESID 43 (K): N 121.161 121.161 122.288 -1.127 RESID 43 (K): HA -0.118 -0.118 4.162 -4.280 RESID 43 (K): H 7.221 7.221 8.486 -1.265 RESID 44 (E): N 117.347 117.347 119.573 -2.226 RESID 44 (E): HA 6.128 6.128 3.930 2.198 RESID 44 (E): H 8.811 8.811 8.810 0.001 RESID 45 (M): N 119.032 119.032 118.228 0.804 RESID 45 (M): HA 4.195 4.195 3.991 0.204 RESID 45 (M): H 8.202 8.202 7.945 0.257 RESID 46 (A): N 120.454 120.454 120.728 -0.274 RESID 46 (A): HA 1.728 1.728 3.923 -2.195 RESID 46 (A): H 7.585 7.585 8.346 -0.761 RESID 47 (H): N 118.598 118.598 117.010 1.588 RESID 47 (H): HA 8.274 8.274 4.214 4.060 RESID 47 (H): H 11.691 11.691 7.787 3.904 RESID 48 (G): N 112.155 112.155 106.608 5.547 RESID 48 (G): H 8.572 8.572 7.882 0.690 RESID 49 (K): N 126.044 126.044 120.643 5.401 RESID 49 (K): HA 3.317 3.317 4.190 -0.873 RESID 49 (K): H 9.177 9.177 8.477 0.700 RESID 50 (G): N 104.401 104.401 103.845 0.556 RESID 50 (G): H 7.684 7.684 7.713 -0.029 RESID 51 (C): HA -1.919 -1.919 4.274 -6.193 RESID 51 (C): H 4.993 4.993 7.508 -2.515 RESID 52 (K): N 121.643 121.643 122.414 -0.771 RESID 52 (K): HA 5.545 5.545 4.603 0.942 RESID 52 (K): H 7.729 7.729 7.995 -0.266 RESID 53 (G): N 104.830 104.830 108.184 -3.354 RESID 53 (G): H 9.306 9.306 8.761 0.545 RESID 54 (C): N 118.874 118.874 121.386 -2.512 RESID 54 (C): HA 4.415 4.415 3.960 0.455 RESID 54 (C): H 6.172 6.172 8.128 -1.956 RESID 55 (H): N 119.047 119.047 119.455 -0.408 RESID 55 (H): HA 8.557 8.557 4.310 4.247 RESID 55 (H): H 10.083 10.083 7.820 2.263 RESID 56 (E): N 119.125 119.125 118.770 0.355 RESID 56 (E): HA 4.780 4.780 3.890 0.890 RESID 56 (E): H 9.871 9.871 8.480 1.391 RESID 57 (E): N 120.962 120.962 117.908 3.054 RESID 57 (E): HA 4.301 4.301 4.257 0.044 RESID 57 (E): H 8.337 8.337 8.175 0.162 RESID 58 (M): N 114.871 114.871 118.732 -3.861 RESID 58 (M): HA 4.270 4.270 4.236 0.034 RESID 58 (M): H 9.289 9.289 8.355 0.934 RESID 59 (K): N 115.252 115.252 115.379 -0.127 RESID 59 (K): HA 4.191 4.191 3.973 0.218 RESID 59 (K): H 8.157 8.157 8.182 -0.025 RESID 60 (K): N 118.225 118.225 117.391 0.834 RESID 60 (K): HA 3.865 3.865 4.551 -0.686 RESID 60 (K): H 8.245 8.245 7.491 0.754 RESID 61 (G): N 102.395 102.395 110.017 -7.622 RESID 61 (G): H 6.115 6.115 8.375 -2.260 RESID 62 (P): HA 4.514 4.514 4.739 -0.225 RESID 63 (T): N 111.336 111.336 111.744 -0.408 RESID 63 (T): HA 4.951 4.951 4.428 0.523 RESID 63 (T): H 8.757 8.757 8.126 0.631 RESID 64 (K): N 123.633 123.633 121.845 1.788 RESID 64 (K): HA 4.001 4.001 4.272 -0.271 RESID 64 (K): H 8.034 8.034 7.913 0.121 RESID 65 (C): N 116.426 116.426 119.962 -3.536 RESID 65 (C): HA -1.385 -1.385 4.384 -5.769 RESID 65 (C): H 6.648 6.648 8.672 -2.024 RESID 66 (G): N 102.751 102.751 108.831 -6.080 RESID 66 (G): H 8.344 8.344 8.702 -0.358 RESID 67 (E): N 115.893 115.893 118.476 -2.583 RESID 67 (E): HA 4.141 4.141 4.383 -0.242 RESID 67 (E): H 6.998 6.998 8.227 -1.229 RESID 68 (C): N 113.306 113.306 116.913 -3.607 RESID 68 (C): HA 5.542 5.542 4.429 1.113 RESID 68 (C): H 6.644 6.644 8.169 -1.525 RESID 69 (H): N 121.421 121.421 118.514 2.907 RESID 69 (H): HA 10.514 10.514 5.651 4.863 RESID 69 (H): H 11.614 11.614 8.667 2.947 RESID 70 (K): N 127.268 127.268 122.767 4.501 RESID 70 (K): HA 5.834 5.834 4.720 1.114 RESID 70 (K): H 10.287 10.287 8.022 2.265 N HA C CA CB H RESID 3 (D): 0.963 2.335 ----- ----- ----- 1.362 RESID 4 (I): -0.404 0.755 ----- ----- ----- 1.180 RESID 5 (V): 1.032 0.338 ----- ----- ----- 0.638 RESID 6 (L): 2.278 -0.011 ----- ----- ----- 1.581 RESID 7 (K): 3.590 0.945 ----- ----- ----- 0.547 RESID 8 (A): -3.285 0.314 ----- ----- ----- 1.736 RESID 9 (K): 5.704 0.040 ----- ----- ----- 1.472 RESID 10 (N): -2.268 0.344 ----- ----- ----- 2.034 RESID 11 (G): 3.955 ----- ----- ----- ----- 1.467 RESID 12 (D): 10.783 2.282 ----- ----- ----- 1.961 RESID 13 (V): 4.304 1.804 ----- ----- ----- 2.471 RESID 14 (K): 3.081 0.393 ----- ----- ----- 1.595 RESID 15 (F): 0.305 0.780 ----- ----- ----- 1.756 RESID 16 (P): ----- 2.735 ----- ----- ----- ----- RESID 17 (H): 11.720 4.503 ----- ----- ----- 2.793 RESID 18 (K): 6.506 3.476 ----- ----- ----- 5.116 RESID 19 (A): 4.626 1.388 ----- ----- ----- 3.600 RESID 20 (H): 2.462 3.334 ----- ----- ----- 4.192 RESID 21 (Q): 4.414 -0.677 ----- ----- ----- 2.410 RESID 22 (K): -1.255 0.056 ----- ----- ----- 0.538 RESID 23 (A): -0.991 -0.068 ----- ----- ----- -0.147 RESID 24 (V): 0.604 -0.534 ----- ----- ----- 0.812 RESID 25 (P): ----- 0.001 ----- ----- ----- ----- RESID 26 (D): 2.141 -0.407 ----- ----- ----- -0.511 RESID 27 (C): 0.163 -2.130 ----- ----- ----- -1.210 RESID 28 (K): -4.786 1.275 ----- ----- ----- 0.433 RESID 29 (K): -2.566 -0.313 ----- ----- ----- -1.138 RESID 30 (C): -4.621 -0.014 ----- ----- ----- -1.169 RESID 31 (H): 4.216 5.819 ----- ----- ----- 4.098 RESID 32 (E): 10.654 1.019 ----- ----- ----- 1.817 RESID 33 (K): -1.454 1.169 ----- ----- ----- 1.889 RESID 34 (G): -2.021 ----- ----- ----- ----- 0.823 RESID 35 (P): ----- 2.579 ----- ----- ----- ----- RESID 37 (K): -0.840 -1.189 ----- ----- ----- -0.796 RESID 38 (I): 4.513 1.210 ----- ----- ----- 1.270 RESID 39 (E): 4.237 -0.047 ----- ----- ----- 0.608 RESID 40 (G): 1.128 ----- ----- ----- ----- 0.738 RESID 41 (F): -1.546 -0.629 ----- ----- ----- -0.566 RESID 42 (G): ----- ----- ----- ----- ----- -2.601 RESID 43 (K): -1.127 -4.280 ----- ----- ----- -1.265 RESID 44 (E): -2.226 2.198 ----- ----- ----- 0.001 RESID 45 (M): 0.804 0.204 ----- ----- ----- 0.257 RESID 46 (A): -0.274 -2.195 ----- ----- ----- -0.761 RESID 47 (H): 1.588 4.060 ----- ----- ----- 3.904 RESID 48 (G): 5.547 ----- ----- ----- ----- 0.690 RESID 49 (K): 5.401 -0.873 ----- ----- ----- 0.700 RESID 50 (G): 0.556 ----- ----- ----- ----- -0.029 RESID 51 (C): ----- -6.193 ----- ----- ----- -2.515 RESID 52 (K): -0.771 0.942 ----- ----- ----- -0.266 RESID 53 (G): -3.354 ----- ----- ----- ----- 0.545 RESID 54 (C): -2.512 0.455 ----- ----- ----- -1.956 RESID 55 (H): -0.408 4.247 ----- ----- ----- 2.263 RESID 56 (E): 0.355 0.890 ----- ----- ----- 1.391 RESID 57 (E): 3.054 0.044 ----- ----- ----- 0.162 RESID 58 (M): -3.861 0.034 ----- ----- ----- 0.934 RESID 59 (K): -0.127 0.218 ----- ----- ----- -0.025 RESID 60 (K): 0.834 -0.686 ----- ----- ----- 0.754 RESID 61 (G): -7.622 ----- ----- ----- ----- -2.260 RESID 62 (P): ----- -0.225 ----- ----- ----- ----- RESID 63 (T): -0.408 0.523 ----- ----- ----- 0.631 RESID 64 (K): 1.788 -0.271 ----- ----- ----- 0.121 RESID 65 (C): -3.536 -5.769 ----- ----- ----- -2.024 RESID 66 (G): -6.080 ----- ----- ----- ----- -0.358 RESID 67 (E): -2.583 -0.242 ----- ----- ----- -1.229 RESID 68 (C): -3.607 1.113 ----- ----- ----- -1.525 RESID 69 (H): 2.907 4.863 ----- ----- ----- 2.947 RESID 70 (K): 4.501 1.114 ----- ----- ----- 2.265 DATA CS_STAT_INFO N RMS: 3.997 ppm Count: 62 Average Difference: -0.985 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 2.189 ppm Count: 78 Average Difference: -0.409 +/- 2.164 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: 1.822 ppm Count: 64 Average Difference: -0.751 +/- 1.674 ppm