For BMRB entry 19394: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.639 0.642 RESID 63 (L): HA 4.228 4.228 4.656 -0.428 RESID 63 (L): CA 55.193 55.193 54.368 0.825 RESID 63 (L): CB 41.424 41.424 41.812 -0.388 RESID 63 (L): H 8.343 8.343 8.214 0.129 RESID 64 (C): N 118.360 118.360 117.842 0.518 RESID 64 (C): HA 4.466 4.466 4.482 -0.016 RESID 64 (C): CA 57.689 57.689 58.179 -0.490 RESID 64 (C): CB 27.515 27.515 28.343 -0.828 RESID 64 (C): H 8.245 8.245 7.996 0.249 RESID 65 (S): N 117.570 117.570 117.794 -0.224 RESID 65 (S): HA 4.464 4.464 4.623 -0.159 RESID 65 (S): CA 57.666 57.666 57.733 -0.067 RESID 65 (S): CB 63.162 63.162 63.358 -0.196 RESID 65 (S): H 8.163 8.163 8.193 -0.030 RESID 66 (L): N 123.618 123.618 125.709 -2.091 RESID 66 (L): HA 4.268 4.268 4.624 -0.356 RESID 66 (L): CA 52.160 52.160 51.950 0.210 RESID 66 (L): CB 41.303 41.303 42.236 -0.933 RESID 66 (L): H 7.932 7.932 8.293 -0.361 RESID 67 (P): HA 4.323 4.323 4.525 -0.202 RESID 67 (P): CA 61.991 61.991 62.075 -0.084 RESID 67 (P): CB 31.374 31.374 32.450 -1.076 RESID 68 (E): N 121.685 121.685 117.031 4.654 RESID 68 (E): HA 3.999 3.999 3.916 0.083 RESID 68 (E): CA 57.134 57.134 56.651 0.483 RESID 68 (E): CB 29.156 29.156 29.058 0.098 RESID 68 (E): H 8.491 8.491 8.012 0.479 RESID 69 (G): N 111.116 111.116 110.483 0.633 RESID 69 (G): CA 44.602 44.602 45.748 -1.146 RESID 69 (G): H 8.648 8.648 8.629 0.019 RESID 70 (V): N 118.359 118.359 118.870 -0.511 RESID 70 (V): HA 3.900 3.900 4.056 -0.156 RESID 70 (V): CA 61.496 61.496 62.530 -1.034 RESID 70 (V): CB 32.197 32.197 33.252 -1.055 RESID 70 (V): H 7.226 7.226 7.198 0.028 RESID 71 (D): N 127.269 127.269 127.371 -0.102 RESID 71 (D): HA 4.517 4.517 4.747 -0.230 RESID 71 (D): CA 53.326 53.326 52.928 0.398 RESID 71 (D): CB 41.541 41.541 41.901 -0.360 RESID 71 (D): H 8.683 8.683 8.436 0.247 RESID 72 (Q): N 127.038 127.038 125.753 1.285 RESID 72 (Q): HA 3.818 3.818 3.952 -0.134 RESID 72 (Q): CA 58.673 58.673 58.811 -0.138 RESID 72 (Q): CB 27.944 27.944 28.652 -0.708 RESID 72 (Q): H 8.957 8.957 8.966 -0.009 RESID 73 (E): N 118.406 118.406 118.522 -0.116 RESID 73 (E): HA 4.023 4.023 4.081 -0.058 RESID 73 (E): CA 58.188 58.188 59.239 -1.050 RESID 73 (E): CB 28.424 28.424 29.138 -0.714 RESID 73 (E): H 8.230 8.230 8.164 0.066 RESID 74 (V): N 119.834 119.834 119.526 0.308 RESID 74 (V): HA 3.285 3.285 3.743 -0.458 RESID 74 (V): CA 65.383 65.383 66.252 -0.869 RESID 74 (V): CB 31.144 31.144 31.764 -0.620 RESID 74 (V): H 7.736 7.736 8.138 -0.402 RESID 75 (F): N 118.185 118.185 120.636 -2.451 RESID 75 (F): HA 3.654 3.654 4.107 -0.453 RESID 75 (F): CA 61.232 61.232 62.072 -0.840 RESID 75 (F): CB 39.626 39.626 39.367 0.259 RESID 75 (F): H 8.224 8.224 8.488 -0.264 RESID 76 (K): N 113.494 113.494 117.098 -3.604 RESID 76 (K): HA 3.795 3.795 4.125 -0.330 RESID 76 (K): CA 57.652 57.652 58.532 -0.880 RESID 76 (K): CB 31.976 31.976 31.634 0.342 RESID 76 (K): H 7.628 7.628 8.588 -0.960 RESID 77 (Q): N 115.735 115.735 117.710 -1.975 RESID 77 (Q): HA 4.198 4.198 4.268 -0.070 RESID 77 (Q): CA 54.467 54.467 56.380 -1.913 RESID 77 (Q): CB 28.671 28.671 29.624 -0.953 RESID 77 (Q): H 7.471 7.471 7.444 0.027 RESID 78 (L): N 119.615 119.615 121.242 -1.627 RESID 78 (L): HA 4.302 4.302 4.332 -0.030 RESID 78 (L): CA 51.933 51.933 53.036 -1.103 RESID 78 (L): CB 40.173 40.173 41.788 -1.615 RESID 78 (L): H 7.083 7.083 7.337 -0.254 RESID 79 (P): HA 4.468 4.468 4.534 -0.066 RESID 79 (P): CA 61.505 61.505 62.180 -0.675 RESID 79 (P): CB 31.956 31.956 32.619 -0.663 RESID 80 (V): N 122.107 122.107 120.119 1.988 RESID 80 (V): HA 3.708 3.708 3.663 0.045 RESID 80 (V): CA 65.081 65.081 65.550 -0.469 RESID 80 (V): CB 31.171 31.171 32.130 -0.959 RESID 80 (V): H 8.659 8.659 8.515 0.144 RESID 81 (D): N 117.312 117.312 118.935 -1.623 RESID 81 (D): HA 4.354 4.354 4.401 -0.047 RESID 81 (D): CA 55.818 55.818 57.459 -1.641 RESID 81 (D): CB 38.532 38.532 40.145 -1.613 RESID 81 (D): H 8.691 8.691 8.684 0.007 RESID 82 (I): N 121.282 121.282 119.233 2.049 RESID 82 (I): HA 3.835 3.835 3.883 -0.048 RESID 82 (I): CA 63.134 63.134 62.042 1.092 RESID 82 (I): CB 36.622 36.622 37.120 -0.498 RESID 82 (I): H 7.116 7.116 7.367 -0.251 RESID 83 (Q): N 119.414 119.414 118.688 0.726 RESID 83 (Q): HA 3.582 3.582 3.669 -0.087 RESID 83 (Q): CA 59.313 59.313 59.161 0.152 RESID 83 (Q): CB 27.308 27.308 28.535 -1.227 RESID 83 (Q): H 8.039 8.039 8.009 0.030 RESID 84 (E): N 115.831 115.831 118.168 -2.337 RESID 84 (E): HA 3.947 3.947 4.209 -0.262 RESID 84 (E): CA 58.820 58.820 58.736 0.084 RESID 84 (E): CB 28.961 28.961 29.100 -0.139 RESID 84 (E): H 8.249 8.249 8.078 0.171 RESID 85 (E): N 121.288 121.288 120.968 0.320 RESID 85 (E): HA 4.001 4.001 4.108 -0.107 RESID 85 (E): CA 58.775 58.775 59.076 -0.301 RESID 85 (E): CB 29.684 29.684 29.872 -0.188 RESID 85 (E): H 7.589 7.589 7.422 0.167 RESID 86 (I): N 120.118 120.118 118.692 1.426 RESID 86 (I): HA 3.779 3.779 3.994 -0.215 RESID 86 (I): CA 63.695 63.695 64.555 -0.860 RESID 86 (I): CB 37.723 37.723 38.365 -0.642 RESID 86 (I): H 8.152 8.152 7.746 0.406 RESID 87 (L): N 118.574 118.574 119.757 -1.183 RESID 87 (L): HA 4.073 4.073 4.232 -0.159 RESID 87 (L): CA 56.500 56.500 56.902 -0.402 RESID 87 (L): CB 41.299 41.299 41.291 0.008 RESID 87 (L): H 8.266 8.266 7.640 0.626 RESID 88 (S): N 112.968 112.968 113.027 -0.059 RESID 88 (S): HA 4.402 4.402 4.309 0.093 RESID 88 (S): CA 59.317 59.317 59.823 -0.506 RESID 88 (S): CB 63.412 63.412 63.780 -0.368 RESID 88 (S): H 8.081 8.081 7.750 0.332 RESID 89 (G): N 110.018 110.018 109.153 0.865 RESID 89 (G): CA 45.607 45.607 45.143 0.464 RESID 89 (G): H 8.005 8.005 7.576 0.429 RESID 90 (K): N 119.834 119.834 118.843 0.991 RESID 90 (K): HA 4.317 4.317 4.724 -0.407 RESID 90 (K): CA 55.959 55.959 54.235 1.724 RESID 90 (K): CB 32.554 32.554 33.626 -1.071 RESID 90 (K): H 8.008 8.008 7.366 0.642 RESID 91 (S): N 115.231 115.231 113.211 2.020 RESID 91 (S): HA 4.357 4.357 4.131 0.226 RESID 91 (S): CA 58.171 58.171 58.841 -0.670 RESID 91 (S): CB 63.087 63.087 62.195 0.892 RESID 91 (S): H 8.179 8.179 8.458 -0.279 RESID 92 (R): N 122.647 122.647 120.269 2.378 RESID 92 (R): HA 4.275 4.275 4.330 -0.055 RESID 92 (R): CA 55.985 55.985 55.421 0.564 RESID 92 (R): H 8.383 8.383 7.881 0.502 RESID 93 (E): N 120.781 120.781 123.982 -3.201 RESID 93 (E): HA 4.055 4.055 4.210 -0.155 RESID 93 (E): CA 56.594 56.594 57.172 -0.578 RESID 93 (E): CB 29.448 29.448 30.154 -0.706 RESID 93 (E): H 8.408 8.408 8.590 -0.182 RESID 94 (K): N 120.821 120.821 120.691 0.130 RESID 94 (K): HA 4.198 4.198 4.106 0.092 RESID 94 (K): CA 56.035 56.035 57.624 -1.589 RESID 94 (K): CB 32.172 32.172 32.441 -0.268 RESID 94 (K): H 8.148 8.148 8.133 0.015 RESID 95 (F): N 120.657 120.657 115.264 5.393 RESID 95 (F): HA 4.562 4.562 4.768 -0.206 RESID 95 (F): CA 57.341 57.341 56.111 1.230 RESID 95 (F): CB 38.844 38.844 40.377 -1.533 RESID 95 (F): H 8.172 8.172 6.882 1.290 RESID 96 (Q): N 121.865 121.865 119.740 2.125 RESID 96 (Q): HA 4.283 4.283 4.493 -0.210 RESID 96 (Q): CA 55.430 55.430 54.867 0.563 RESID 96 (Q): CB 28.936 28.936 30.043 -1.107 RESID 96 (Q): H 8.256 8.256 8.597 -0.341 RESID 97 (G): N 109.195 109.195 111.031 -1.836 RESID 97 (G): H 7.926 7.926 8.577 -0.651 RESID 98 (K): N 120.394 120.394 123.333 -2.939 RESID 98 (K): HA 4.302 4.302 4.465 -0.163 RESID 98 (K): CA 55.640 55.640 55.802 -0.162 RESID 98 (K): CB 32.448 32.448 31.587 0.861 RESID 98 (K): H 8.145 8.145 8.623 -0.478 N HA C CA CB H RESID 64 (C): 0.518 -0.016 ----- -0.490 -0.828 0.249 RESID 65 (S): -0.224 -0.159 ----- -0.067 -0.196 -0.030 RESID 66 (L): -2.091 -0.356 ----- 0.210 -0.933 -0.361 RESID 67 (P): ----- -0.202 ----- -0.084 -1.076 ----- RESID 68 (E): 4.654 0.083 ----- 0.483 0.098 0.479 RESID 69 (G): 0.633 ----- ----- -1.146 ----- 0.019 RESID 70 (V): -0.511 -0.156 ----- -1.034 -1.055 0.028 RESID 71 (D): -0.102 -0.230 ----- 0.398 -0.360 0.247 RESID 72 (Q): 1.285 -0.134 ----- -0.138 -0.708 -0.009 RESID 73 (E): -0.116 -0.058 ----- -1.050 -0.714 0.066 RESID 74 (V): 0.308 -0.458 ----- -0.869 -0.620 -0.402 RESID 75 (F): -2.451 -0.453 ----- -0.840 0.259 -0.264 RESID 76 (K): -3.604 -0.330 ----- -0.880 0.342 -0.960 RESID 77 (Q): -1.975 -0.070 ----- -1.913 -0.953 0.027 RESID 78 (L): -1.627 -0.030 ----- -1.103 -1.615 -0.254 RESID 79 (P): ----- -0.066 ----- -0.675 -0.663 ----- RESID 80 (V): 1.988 0.045 ----- -0.469 -0.959 0.144 RESID 81 (D): -1.623 -0.047 ----- -1.641 -1.613 0.007 RESID 82 (I): 2.049 -0.048 ----- 1.092 -0.498 -0.251 RESID 83 (Q): 0.726 -0.087 ----- 0.152 -1.227 0.030 RESID 84 (E): -2.337 -0.262 ----- 0.084 -0.139 0.171 RESID 85 (E): 0.320 -0.107 ----- -0.301 -0.188 0.167 RESID 86 (I): 1.426 -0.215 ----- -0.860 -0.642 0.406 RESID 87 (L): -1.183 -0.159 ----- -0.402 0.008 0.626 RESID 88 (S): -0.059 0.093 ----- -0.506 -0.368 0.332 RESID 89 (G): 0.865 ----- ----- 0.464 ----- 0.429 RESID 90 (K): 0.991 -0.407 ----- 1.724 -1.071 0.642 RESID 91 (S): 2.020 0.226 ----- -0.670 0.892 -0.279 RESID 92 (R): 2.378 -0.055 ----- 0.564 ----- 0.502 RESID 93 (E): -3.201 -0.155 ----- -0.578 -0.706 -0.182 RESID 94 (K): 0.130 0.092 ----- -1.589 -0.268 0.015 RESID 95 (F): 5.393 -0.206 ----- 1.230 -1.533 1.290 RESID 96 (Q): 2.125 -0.210 ----- 0.563 -1.107 -0.341 RESID 97 (G): -1.836 ----- ----- ----- ----- -0.651 RESID 98 (K): -2.939 -0.163 ----- -0.162 0.861 -0.478 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 34 Average Difference: -0.076 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 37 Average Difference: 0.090 +/- 0.225 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: 0.870 ppm Count: 35 Average Difference: 0.276 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 32 Average Difference: 0.562 +/- 0.630 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 34 Average Difference: -0.045 +/- 0.421 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 122.429 -0.148 RESID 63 (L): HA 4.228 4.228 4.442 -0.214 RESID 63 (L): CA 55.193 55.193 54.417 0.776 RESID 63 (L): CB 41.424 41.424 42.028 -0.604 RESID 63 (L): H 8.343 8.343 8.474 -0.131 RESID 64 (C): N 118.360 118.360 118.049 0.311 RESID 64 (C): HA 4.466 4.466 4.313 0.153 RESID 64 (C): CA 57.689 57.689 60.318 -2.629 RESID 64 (C): CB 27.515 27.515 28.380 -0.865 RESID 64 (C): H 8.245 8.245 8.281 -0.036 RESID 65 (S): N 117.570 117.570 115.329 2.241 RESID 65 (S): HA 4.464 4.464 4.649 -0.185 RESID 65 (S): CA 57.666 57.666 58.136 -0.470 RESID 65 (S): CB 63.162 63.162 64.011 -0.849 RESID 65 (S): H 8.163 8.163 8.119 0.044 RESID 66 (L): N 123.618 123.618 125.302 -1.684 RESID 66 (L): HA 4.268 4.268 4.709 -0.441 RESID 66 (L): CA 52.160 52.160 51.501 0.659 RESID 66 (L): CB 41.303 41.303 42.065 -0.762 RESID 66 (L): H 7.932 7.932 8.293 -0.361 RESID 67 (P): HA 4.323 4.323 4.675 -0.352 RESID 67 (P): CA 61.991 61.991 62.292 -0.301 RESID 67 (P): CB 31.374 31.374 32.532 -1.158 RESID 68 (E): N 121.685 121.685 117.844 3.841 RESID 68 (E): HA 3.999 3.999 3.988 0.011 RESID 68 (E): CA 57.134 57.134 56.942 0.192 RESID 68 (E): CB 29.156 29.156 29.269 -0.113 RESID 68 (E): H 8.491 8.491 8.414 0.077 RESID 69 (G): N 111.116 111.116 110.480 0.636 RESID 69 (G): CA 44.602 44.602 45.648 -1.046 RESID 69 (G): H 8.648 8.648 8.684 -0.036 RESID 70 (V): N 118.359 118.359 118.219 0.140 RESID 70 (V): HA 3.900 3.900 4.056 -0.156 RESID 70 (V): CA 61.496 61.496 62.721 -1.225 RESID 70 (V): CB 32.197 32.197 33.023 -0.826 RESID 70 (V): H 7.226 7.226 7.218 0.008 RESID 71 (D): N 127.269 127.269 127.122 0.147 RESID 71 (D): HA 4.517 4.517 4.770 -0.253 RESID 71 (D): CA 53.326 53.326 53.071 0.255 RESID 71 (D): CB 41.541 41.541 41.728 -0.187 RESID 71 (D): H 8.683 8.683 8.504 0.179 RESID 72 (Q): N 127.038 127.038 125.508 1.530 RESID 72 (Q): HA 3.818 3.818 3.939 -0.121 RESID 72 (Q): CA 58.673 58.673 58.987 -0.314 RESID 72 (Q): CB 27.944 27.944 28.762 -0.818 RESID 72 (Q): H 8.957 8.957 8.951 0.006 RESID 73 (E): N 118.406 118.406 118.481 -0.075 RESID 73 (E): HA 4.023 4.023 4.059 -0.036 RESID 73 (E): CA 58.188 58.188 59.203 -1.015 RESID 73 (E): CB 28.424 28.424 29.431 -1.007 RESID 73 (E): H 8.230 8.230 8.115 0.115 RESID 74 (V): N 119.834 119.834 118.239 1.595 RESID 74 (V): HA 3.285 3.285 3.896 -0.611 RESID 74 (V): CA 65.383 65.383 63.806 1.577 RESID 74 (V): CB 31.144 31.144 31.360 -0.216 RESID 74 (V): H 7.736 7.736 8.214 -0.478 RESID 75 (F): N 118.185 118.185 121.210 -3.025 RESID 75 (F): HA 3.654 3.654 4.083 -0.429 RESID 75 (F): CA 61.232 61.232 62.303 -1.071 RESID 75 (F): CB 39.626 39.626 39.312 0.314 RESID 75 (F): H 8.224 8.224 8.580 -0.356 RESID 76 (K): N 113.494 113.494 117.365 -3.871 RESID 76 (K): HA 3.795 3.795 4.133 -0.338 RESID 76 (K): CA 57.652 57.652 58.496 -0.844 RESID 76 (K): CB 31.976 31.976 31.676 0.300 RESID 76 (K): H 7.628 7.628 8.373 -0.745 RESID 77 (Q): N 115.735 115.735 117.307 -1.572 RESID 77 (Q): HA 4.198 4.198 4.274 -0.076 RESID 77 (Q): CA 54.467 54.467 56.084 -1.617 RESID 77 (Q): CB 28.671 28.671 29.348 -0.677 RESID 77 (Q): H 7.471 7.471 7.780 -0.309 RESID 78 (L): N 119.615 119.615 121.540 -1.925 RESID 78 (L): HA 4.302 4.302 4.572 -0.270 RESID 78 (L): CA 51.933 51.933 52.358 -0.424 RESID 78 (L): CB 40.173 40.173 41.762 -1.589 RESID 78 (L): H 7.083 7.083 7.397 -0.314 RESID 79 (P): HA 4.468 4.468 4.475 -0.007 RESID 79 (P): CA 61.505 61.505 61.993 -0.488 RESID 79 (P): CB 31.956 31.956 32.524 -0.568 RESID 80 (V): N 122.107 122.107 121.369 0.738 RESID 80 (V): HA 3.708 3.708 3.747 -0.039 RESID 80 (V): CA 65.081 65.081 65.021 0.060 RESID 80 (V): CB 31.171 31.171 31.529 -0.358 RESID 80 (V): H 8.659 8.659 8.567 0.092 RESID 81 (D): N 117.312 117.312 118.953 -1.641 RESID 81 (D): HA 4.354 4.354 4.396 -0.042 RESID 81 (D): CA 55.818 55.818 57.532 -1.714 RESID 81 (D): CB 38.532 38.532 40.090 -1.558 RESID 81 (D): H 8.691 8.691 8.651 0.040 RESID 82 (I): N 121.282 121.282 118.996 2.286 RESID 82 (I): HA 3.835 3.835 3.913 -0.078 RESID 82 (I): CA 63.134 63.134 61.774 1.360 RESID 82 (I): CB 36.622 36.622 37.006 -0.384 RESID 82 (I): H 7.116 7.116 7.447 -0.331 RESID 83 (Q): N 119.414 119.414 118.643 0.771 RESID 83 (Q): HA 3.582 3.582 3.714 -0.132 RESID 83 (Q): CA 59.313 59.313 59.197 0.116 RESID 83 (Q): CB 27.308 27.308 28.487 -1.179 RESID 83 (Q): H 8.039 8.039 7.838 0.201 RESID 84 (E): N 115.831 115.831 118.111 -2.280 RESID 84 (E): HA 3.947 3.947 4.242 -0.295 RESID 84 (E): CA 58.820 58.820 58.420 0.400 RESID 84 (E): CB 28.961 28.961 29.420 -0.459 RESID 84 (E): H 8.249 8.249 8.059 0.190 RESID 85 (E): N 121.288 121.288 120.864 0.424 RESID 85 (E): HA 4.001 4.001 4.110 -0.109 RESID 85 (E): CA 58.775 58.775 58.967 -0.192 RESID 85 (E): CB 29.684 29.684 29.906 -0.222 RESID 85 (E): H 7.589 7.589 7.411 0.178 RESID 86 (I): N 120.118 120.118 118.948 1.170 RESID 86 (I): HA 3.779 3.779 3.965 -0.186 RESID 86 (I): CA 63.695 63.695 64.627 -0.932 RESID 86 (I): CB 37.723 37.723 38.362 -0.639 RESID 86 (I): H 8.152 8.152 7.944 0.208 RESID 87 (L): N 118.574 118.574 120.511 -1.937 RESID 87 (L): HA 4.073 4.073 4.192 -0.119 RESID 87 (L): CA 56.500 56.500 57.216 -0.716 RESID 87 (L): CB 41.299 41.299 40.876 0.423 RESID 87 (L): H 8.266 8.266 7.814 0.452 RESID 88 (S): N 112.968 112.968 112.306 0.662 RESID 88 (S): HA 4.402 4.402 4.328 0.074 RESID 88 (S): CA 59.317 59.317 59.639 -0.321 RESID 88 (S): CB 63.412 63.412 63.833 -0.421 RESID 88 (S): H 8.081 8.081 7.692 0.389 RESID 89 (G): N 110.018 110.018 108.227 1.791 RESID 89 (G): CA 45.607 45.607 45.294 0.313 RESID 89 (G): H 8.005 8.005 8.102 -0.097 RESID 90 (K): N 119.834 119.834 119.228 0.606 RESID 90 (K): HA 4.317 4.317 4.626 -0.309 RESID 90 (K): CA 55.959 55.959 54.895 1.064 RESID 90 (K): CB 32.554 32.554 33.951 -1.397 RESID 90 (K): H 8.008 8.008 7.232 0.776 RESID 91 (S): N 115.231 115.231 113.209 2.022 RESID 91 (S): HA 4.357 4.357 4.172 0.185 RESID 91 (S): CA 58.171 58.171 59.019 -0.848 RESID 91 (S): CB 63.087 63.087 62.565 0.522 RESID 91 (S): H 8.179 8.179 8.555 -0.376 RESID 92 (R): N 122.647 122.647 122.096 0.551 RESID 92 (R): HA 4.275 4.275 4.214 0.061 RESID 92 (R): CA 55.985 55.985 55.382 0.603 RESID 92 (R): H 8.383 8.383 7.927 0.456 RESID 93 (E): N 120.781 120.781 121.553 -0.772 RESID 93 (E): HA 4.055 4.055 4.096 -0.041 RESID 93 (E): CA 56.594 56.594 57.621 -1.027 RESID 93 (E): CB 29.448 29.448 30.056 -0.608 RESID 93 (E): H 8.408 8.408 8.251 0.157 RESID 94 (K): N 120.821 120.821 120.652 0.169 RESID 94 (K): HA 4.198 4.198 4.102 0.096 RESID 94 (K): CA 56.035 56.035 57.794 -1.759 RESID 94 (K): CB 32.172 32.172 32.471 -0.299 RESID 94 (K): H 8.148 8.148 8.231 -0.083 RESID 95 (F): N 120.657 120.657 113.405 7.252 RESID 95 (F): HA 4.562 4.562 4.748 -0.186 RESID 95 (F): CA 57.341 57.341 56.295 1.046 RESID 95 (F): CB 38.844 38.844 40.565 -1.721 RESID 95 (F): H 8.172 8.172 7.010 1.162 RESID 96 (Q): N 121.865 121.865 118.507 3.358 RESID 96 (Q): HA 4.283 4.283 4.558 -0.275 RESID 96 (Q): CA 55.430 55.430 54.523 0.907 RESID 96 (Q): CB 28.936 28.936 31.666 -2.730 RESID 96 (Q): H 8.256 8.256 8.627 -0.371 RESID 97 (G): N 109.195 109.195 108.796 0.399 RESID 97 (G): H 7.926 7.926 8.647 -0.721 RESID 98 (K): N 120.394 120.394 126.973 -6.579 RESID 98 (K): HA 4.302 4.302 4.373 -0.071 RESID 98 (K): CA 55.640 55.640 56.737 -1.097 RESID 98 (K): CB 32.448 32.448 32.589 -0.141 RESID 98 (K): H 8.145 8.145 9.223 -1.078 N HA C CA CB H RESID 64 (C): 0.311 0.153 ----- -2.629 -0.865 -0.036 RESID 65 (S): 2.241 -0.185 ----- -0.470 -0.849 0.044 RESID 66 (L): -1.684 -0.441 ----- 0.659 -0.762 -0.361 RESID 67 (P): ----- -0.352 ----- -0.301 -1.158 ----- RESID 68 (E): 3.841 0.011 ----- 0.192 -0.113 0.077 RESID 69 (G): 0.636 ----- ----- -1.046 ----- -0.036 RESID 70 (V): 0.140 -0.156 ----- -1.225 -0.826 0.008 RESID 71 (D): 0.147 -0.253 ----- 0.255 -0.187 0.179 RESID 72 (Q): 1.530 -0.121 ----- -0.314 -0.818 0.006 RESID 73 (E): -0.075 -0.036 ----- -1.015 -1.007 0.115 RESID 74 (V): 1.595 -0.611 ----- 1.577 -0.216 -0.478 RESID 75 (F): -3.025 -0.429 ----- -1.071 0.314 -0.356 RESID 76 (K): -3.871 -0.338 ----- -0.844 0.300 -0.745 RESID 77 (Q): -1.572 -0.076 ----- -1.617 -0.677 -0.309 RESID 78 (L): -1.925 -0.270 ----- -0.424 -1.589 -0.314 RESID 79 (P): ----- -0.007 ----- -0.488 -0.568 ----- RESID 80 (V): 0.738 -0.039 ----- 0.060 -0.358 0.092 RESID 81 (D): -1.641 -0.042 ----- -1.714 -1.558 0.040 RESID 82 (I): 2.286 -0.078 ----- 1.360 -0.384 -0.331 RESID 83 (Q): 0.771 -0.132 ----- 0.116 -1.179 0.201 RESID 84 (E): -2.280 -0.295 ----- 0.400 -0.459 0.190 RESID 85 (E): 0.424 -0.109 ----- -0.192 -0.222 0.178 RESID 86 (I): 1.170 -0.186 ----- -0.932 -0.639 0.208 RESID 87 (L): -1.937 -0.119 ----- -0.716 0.423 0.452 RESID 88 (S): 0.662 0.074 ----- -0.321 -0.421 0.389 RESID 89 (G): 1.791 ----- ----- 0.313 ----- -0.097 RESID 90 (K): 0.606 -0.309 ----- 1.064 -1.397 0.776 RESID 91 (S): 2.022 0.185 ----- -0.848 0.522 -0.376 RESID 92 (R): 0.551 0.061 ----- 0.603 ----- 0.456 RESID 93 (E): -0.772 -0.041 ----- -1.027 -0.608 0.157 RESID 94 (K): 0.169 0.096 ----- -1.759 -0.299 -0.083 RESID 95 (F): 7.252 -0.186 ----- 1.046 -1.721 1.162 RESID 96 (Q): 3.358 -0.275 ----- 0.907 -2.730 -0.371 RESID 97 (G): 0.399 ----- ----- ----- ----- -0.721 RESID 98 (K): -6.579 -0.071 ----- -1.097 -0.141 -1.078 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 34 Average Difference: -0.210 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 37 Average Difference: 0.093 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 35 Average Difference: 0.306 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 32 Average Difference: 0.650 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 34 Average Difference: 0.032 +/- 0.429 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.415 0.866 RESID 63 (L): HA 4.228 4.228 4.708 -0.480 RESID 63 (L): CA 55.193 55.193 54.472 0.721 RESID 63 (L): CB 41.424 41.424 41.702 -0.278 RESID 63 (L): H 8.343 8.343 8.225 0.118 RESID 64 (C): N 118.360 118.360 118.224 0.136 RESID 64 (C): HA 4.466 4.466 4.418 0.048 RESID 64 (C): CA 57.689 57.689 59.070 -1.381 RESID 64 (C): CB 27.515 27.515 28.526 -1.010 RESID 64 (C): H 8.245 8.245 7.903 0.342 RESID 65 (S): N 117.570 117.570 117.417 0.153 RESID 65 (S): HA 4.464 4.464 4.609 -0.145 RESID 65 (S): CA 57.666 57.666 57.641 0.025 RESID 65 (S): CB 63.162 63.162 63.528 -0.366 RESID 65 (S): H 8.163 8.163 8.242 -0.079 RESID 66 (L): N 123.618 123.618 125.835 -2.217 RESID 66 (L): HA 4.268 4.268 4.595 -0.327 RESID 66 (L): CA 52.160 52.160 52.003 0.157 RESID 66 (L): CB 41.303 41.303 42.134 -0.831 RESID 66 (L): H 7.932 7.932 8.254 -0.322 RESID 67 (P): HA 4.323 4.323 4.577 -0.254 RESID 67 (P): CA 61.991 61.991 62.243 -0.252 RESID 67 (P): CB 31.374 31.374 32.412 -1.038 RESID 68 (E): N 121.685 121.685 118.673 3.012 RESID 68 (E): HA 3.999 3.999 3.983 0.016 RESID 68 (E): CA 57.134 57.134 56.755 0.379 RESID 68 (E): CB 29.156 29.156 29.004 0.152 RESID 68 (E): H 8.491 8.491 8.507 -0.016 RESID 69 (G): N 111.116 111.116 110.453 0.663 RESID 69 (G): CA 44.602 44.602 45.710 -1.108 RESID 69 (G): H 8.648 8.648 8.622 0.026 RESID 70 (V): N 118.359 118.359 118.908 -0.549 RESID 70 (V): HA 3.900 3.900 4.042 -0.142 RESID 70 (V): CA 61.496 61.496 62.602 -1.106 RESID 70 (V): CB 32.197 32.197 33.243 -1.046 RESID 70 (V): H 7.226 7.226 7.168 0.058 RESID 71 (D): N 127.269 127.269 127.080 0.189 RESID 71 (D): HA 4.517 4.517 4.772 -0.255 RESID 71 (D): CA 53.326 53.326 52.691 0.635 RESID 71 (D): CB 41.541 41.541 41.752 -0.210 RESID 71 (D): H 8.683 8.683 8.411 0.272 RESID 72 (Q): N 127.038 127.038 125.727 1.311 RESID 72 (Q): HA 3.818 3.818 3.937 -0.119 RESID 72 (Q): CA 58.673 58.673 59.341 -0.668 RESID 72 (Q): CB 27.944 27.944 28.856 -0.912 RESID 72 (Q): H 8.957 8.957 8.954 0.003 RESID 73 (E): N 118.406 118.406 118.482 -0.076 RESID 73 (E): HA 4.023 4.023 4.090 -0.067 RESID 73 (E): CA 58.188 58.188 59.441 -1.253 RESID 73 (E): CB 28.424 28.424 29.081 -0.657 RESID 73 (E): H 8.230 8.230 8.189 0.041 RESID 74 (V): N 119.834 119.834 118.188 1.646 RESID 74 (V): HA 3.285 3.285 3.810 -0.525 RESID 74 (V): CA 65.383 65.383 65.758 -0.375 RESID 74 (V): CB 31.144 31.144 31.460 -0.316 RESID 74 (V): H 7.736 7.736 7.505 0.231 RESID 75 (F): N 118.185 118.185 120.918 -2.733 RESID 75 (F): HA 3.654 3.654 4.134 -0.480 RESID 75 (F): CA 61.232 61.232 62.129 -0.897 RESID 75 (F): CB 39.626 39.626 39.282 0.344 RESID 75 (F): H 8.224 8.224 8.623 -0.399 RESID 76 (K): N 113.494 113.494 117.120 -3.626 RESID 76 (K): HA 3.795 3.795 4.124 -0.329 RESID 76 (K): CA 57.652 57.652 58.528 -0.876 RESID 76 (K): CB 31.976 31.976 31.610 0.366 RESID 76 (K): H 7.628 7.628 8.613 -0.985 RESID 77 (Q): N 115.735 115.735 117.180 -1.445 RESID 77 (Q): HA 4.198 4.198 4.265 -0.067 RESID 77 (Q): CA 54.467 54.467 56.181 -1.714 RESID 77 (Q): CB 28.671 28.671 29.587 -0.916 RESID 77 (Q): H 7.471 7.471 7.492 -0.021 RESID 78 (L): N 119.615 119.615 121.128 -1.513 RESID 78 (L): HA 4.302 4.302 4.359 -0.057 RESID 78 (L): CA 51.933 51.933 52.874 -0.941 RESID 78 (L): CB 40.173 40.173 41.796 -1.623 RESID 78 (L): H 7.083 7.083 7.273 -0.190 RESID 79 (P): HA 4.468 4.468 4.495 -0.027 RESID 79 (P): CA 61.505 61.505 62.029 -0.524 RESID 79 (P): CB 31.956 31.956 32.483 -0.526 RESID 80 (V): N 122.107 122.107 121.077 1.030 RESID 80 (V): HA 3.708 3.708 3.713 -0.005 RESID 80 (V): CA 65.081 65.081 65.364 -0.283 RESID 80 (V): CB 31.171 31.171 31.668 -0.497 RESID 80 (V): H 8.659 8.659 8.463 0.196 RESID 81 (D): N 117.312 117.312 119.049 -1.737 RESID 81 (D): HA 4.354 4.354 4.398 -0.044 RESID 81 (D): CA 55.818 55.818 57.520 -1.702 RESID 81 (D): CB 38.532 38.532 40.539 -2.007 RESID 81 (D): H 8.691 8.691 8.716 -0.026 RESID 82 (I): N 121.282 121.282 119.677 1.605 RESID 82 (I): HA 3.835 3.835 3.949 -0.114 RESID 82 (I): CA 63.134 63.134 61.819 1.315 RESID 82 (I): CB 36.622 36.622 37.089 -0.467 RESID 82 (I): H 7.116 7.116 7.390 -0.274 RESID 83 (Q): N 119.414 119.414 119.771 -0.357 RESID 83 (Q): HA 3.582 3.582 3.632 -0.050 RESID 83 (Q): CA 59.313 59.313 59.638 -0.325 RESID 83 (Q): CB 27.308 27.308 28.682 -1.374 RESID 83 (Q): H 8.039 8.039 7.919 0.120 RESID 84 (E): N 115.831 115.831 119.001 -3.170 RESID 84 (E): HA 3.947 3.947 4.055 -0.108 RESID 84 (E): CA 58.820 58.820 59.398 -0.578 RESID 84 (E): CB 28.961 28.961 28.655 0.306 RESID 84 (E): H 8.249 8.249 8.540 -0.291 RESID 85 (E): N 121.288 121.288 120.547 0.741 RESID 85 (E): HA 4.001 4.001 4.104 -0.103 RESID 85 (E): CA 58.775 58.775 59.125 -0.350 RESID 85 (E): CB 29.684 29.684 29.702 -0.018 RESID 85 (E): H 7.589 7.589 7.504 0.085 RESID 86 (I): N 120.118 120.118 119.058 1.060 RESID 86 (I): HA 3.779 3.779 3.972 -0.193 RESID 86 (I): CA 63.695 63.695 64.558 -0.863 RESID 86 (I): CB 37.723 37.723 38.328 -0.605 RESID 86 (I): H 8.152 8.152 7.702 0.450 RESID 87 (L): N 118.574 118.574 120.296 -1.722 RESID 87 (L): HA 4.073 4.073 4.272 -0.199 RESID 87 (L): CA 56.500 56.500 56.835 -0.335 RESID 87 (L): CB 41.299 41.299 41.228 0.071 RESID 87 (L): H 8.266 8.266 8.024 0.242 RESID 88 (S): N 112.968 112.968 113.040 -0.072 RESID 88 (S): HA 4.402 4.402 4.364 0.038 RESID 88 (S): CA 59.317 59.317 59.960 -0.643 RESID 88 (S): CB 63.412 63.412 63.731 -0.320 RESID 88 (S): H 8.081 8.081 7.953 0.128 RESID 89 (G): N 110.018 110.018 108.555 1.463 RESID 89 (G): CA 45.607 45.607 45.295 0.312 RESID 89 (G): H 8.005 8.005 7.578 0.427 RESID 90 (K): N 119.834 119.834 118.570 1.264 RESID 90 (K): HA 4.317 4.317 4.624 -0.307 RESID 90 (K): CA 55.959 55.959 54.517 1.442 RESID 90 (K): CB 32.554 32.554 34.038 -1.484 RESID 90 (K): H 8.008 8.008 7.407 0.601 RESID 91 (S): N 115.231 115.231 113.202 2.029 RESID 91 (S): HA 4.357 4.357 4.092 0.265 RESID 91 (S): CA 58.171 58.171 59.299 -1.128 RESID 91 (S): CB 63.087 63.087 61.749 1.338 RESID 91 (S): H 8.179 8.179 8.710 -0.531 RESID 92 (R): N 122.647 122.647 119.833 2.814 RESID 92 (R): HA 4.275 4.275 4.374 -0.099 RESID 92 (R): CA 55.985 55.985 55.022 0.963 RESID 92 (R): H 8.383 8.383 8.077 0.306 RESID 93 (E): N 120.781 120.781 121.393 -0.612 RESID 93 (E): HA 4.055 4.055 4.211 -0.156 RESID 93 (E): CA 56.594 56.594 56.169 0.425 RESID 93 (E): CB 29.448 29.448 29.803 -0.355 RESID 93 (E): H 8.408 8.408 8.229 0.179 RESID 94 (K): N 120.821 120.821 121.458 -0.637 RESID 94 (K): HA 4.198 4.198 4.081 0.117 RESID 94 (K): CA 56.035 56.035 57.654 -1.619 RESID 94 (K): CB 32.172 32.172 32.298 -0.126 RESID 94 (K): H 8.148 8.148 7.944 0.204 RESID 95 (F): N 120.657 120.657 113.769 6.888 RESID 95 (F): HA 4.562 4.562 4.746 -0.184 RESID 95 (F): CA 57.341 57.341 55.226 2.115 RESID 95 (F): CB 38.844 38.844 40.524 -1.680 RESID 95 (F): H 8.172 8.172 6.728 1.444 RESID 96 (Q): N 121.865 121.865 121.210 0.655 RESID 96 (Q): HA 4.283 4.283 4.414 -0.131 RESID 96 (Q): CA 55.430 55.430 56.114 -0.684 RESID 96 (Q): CB 28.936 28.936 29.167 -0.231 RESID 96 (Q): H 8.256 8.256 8.621 -0.365 RESID 97 (G): N 109.195 109.195 111.076 -1.881 RESID 97 (G): H 7.926 7.926 8.484 -0.558 RESID 98 (K): N 120.394 120.394 120.247 0.147 RESID 98 (K): HA 4.302 4.302 4.545 -0.243 RESID 98 (K): CA 55.640 55.640 55.898 -0.258 RESID 98 (K): CB 32.448 32.448 31.631 0.817 RESID 98 (K): H 8.145 8.145 8.553 -0.408 N HA C CA CB H RESID 64 (C): 0.136 0.048 ----- -1.381 -1.010 0.342 RESID 65 (S): 0.153 -0.145 ----- 0.025 -0.366 -0.079 RESID 66 (L): -2.217 -0.327 ----- 0.157 -0.831 -0.322 RESID 67 (P): ----- -0.254 ----- -0.252 -1.038 ----- RESID 68 (E): 3.012 0.016 ----- 0.379 0.152 -0.016 RESID 69 (G): 0.663 ----- ----- -1.108 ----- 0.026 RESID 70 (V): -0.549 -0.142 ----- -1.106 -1.046 0.058 RESID 71 (D): 0.189 -0.255 ----- 0.635 -0.210 0.272 RESID 72 (Q): 1.311 -0.119 ----- -0.668 -0.912 0.003 RESID 73 (E): -0.076 -0.067 ----- -1.253 -0.657 0.041 RESID 74 (V): 1.646 -0.525 ----- -0.375 -0.316 0.231 RESID 75 (F): -2.733 -0.480 ----- -0.897 0.344 -0.399 RESID 76 (K): -3.626 -0.329 ----- -0.876 0.366 -0.985 RESID 77 (Q): -1.445 -0.067 ----- -1.714 -0.916 -0.021 RESID 78 (L): -1.513 -0.057 ----- -0.941 -1.623 -0.190 RESID 79 (P): ----- -0.027 ----- -0.524 -0.526 ----- RESID 80 (V): 1.030 -0.005 ----- -0.283 -0.497 0.196 RESID 81 (D): -1.737 -0.044 ----- -1.702 -2.007 -0.026 RESID 82 (I): 1.605 -0.114 ----- 1.315 -0.467 -0.274 RESID 83 (Q): -0.357 -0.050 ----- -0.325 -1.374 0.120 RESID 84 (E): -3.170 -0.108 ----- -0.578 0.306 -0.291 RESID 85 (E): 0.741 -0.103 ----- -0.350 -0.018 0.085 RESID 86 (I): 1.060 -0.193 ----- -0.863 -0.605 0.450 RESID 87 (L): -1.722 -0.199 ----- -0.335 0.071 0.242 RESID 88 (S): -0.072 0.038 ----- -0.643 -0.320 0.128 RESID 89 (G): 1.463 ----- ----- 0.312 ----- 0.427 RESID 90 (K): 1.264 -0.307 ----- 1.442 -1.484 0.601 RESID 91 (S): 2.029 0.265 ----- -1.128 1.338 -0.531 RESID 92 (R): 2.814 -0.099 ----- 0.963 ----- 0.306 RESID 93 (E): -0.612 -0.156 ----- 0.425 -0.355 0.179 RESID 94 (K): -0.637 0.117 ----- -1.619 -0.126 0.204 RESID 95 (F): 6.888 -0.184 ----- 2.115 -1.680 1.444 RESID 96 (Q): 0.655 -0.131 ----- -0.684 -0.231 -0.365 RESID 97 (G): -1.881 ----- ----- ----- ----- -0.558 RESID 98 (K): 0.147 -0.243 ----- -0.258 0.817 -0.408 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 34 Average Difference: -0.157 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 37 Average Difference: 0.092 +/- 0.223 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: 0.957 ppm Count: 35 Average Difference: 0.325 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 32 Average Difference: 0.484 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: -0.030 +/- 0.415 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.890 0.391 RESID 63 (L): HA 4.228 4.228 4.687 -0.459 RESID 63 (L): CA 55.193 55.193 54.419 0.774 RESID 63 (L): CB 41.424 41.424 41.823 -0.399 RESID 63 (L): H 8.343 8.343 8.227 0.116 RESID 64 (C): N 118.360 118.360 118.933 -0.573 RESID 64 (C): HA 4.466 4.466 4.479 -0.013 RESID 64 (C): CA 57.689 57.689 58.956 -1.267 RESID 64 (C): CB 27.515 27.515 28.253 -0.738 RESID 64 (C): H 8.245 8.245 7.920 0.325 RESID 65 (S): N 117.570 117.570 117.623 -0.053 RESID 65 (S): HA 4.464 4.464 4.639 -0.175 RESID 65 (S): CA 57.666 57.666 57.862 -0.196 RESID 65 (S): CB 63.162 63.162 63.090 0.072 RESID 65 (S): H 8.163 8.163 8.180 -0.017 RESID 66 (L): N 123.618 123.618 125.748 -2.130 RESID 66 (L): HA 4.268 4.268 4.606 -0.338 RESID 66 (L): CA 52.160 52.160 51.989 0.172 RESID 66 (L): CB 41.303 41.303 42.204 -0.901 RESID 66 (L): H 7.932 7.932 8.238 -0.306 RESID 67 (P): HA 4.323 4.323 4.585 -0.262 RESID 67 (P): CA 61.991 61.991 62.255 -0.264 RESID 67 (P): CB 31.374 31.374 32.538 -1.164 RESID 68 (E): N 121.685 121.685 118.793 2.892 RESID 68 (E): HA 3.999 3.999 3.984 0.015 RESID 68 (E): CA 57.134 57.134 56.722 0.412 RESID 68 (E): CB 29.156 29.156 29.083 0.073 RESID 68 (E): H 8.491 8.491 8.453 0.038 RESID 69 (G): N 111.116 111.116 110.636 0.480 RESID 69 (G): CA 44.602 44.602 45.708 -1.106 RESID 69 (G): H 8.648 8.648 8.636 0.012 RESID 70 (V): N 118.359 118.359 118.882 -0.523 RESID 70 (V): HA 3.900 3.900 4.025 -0.125 RESID 70 (V): CA 61.496 61.496 62.566 -1.070 RESID 70 (V): CB 32.197 32.197 33.213 -1.016 RESID 70 (V): H 7.226 7.226 7.197 0.029 RESID 71 (D): N 127.269 127.269 127.134 0.135 RESID 71 (D): HA 4.517 4.517 4.759 -0.242 RESID 71 (D): CA 53.326 53.326 52.911 0.415 RESID 71 (D): CB 41.541 41.541 41.766 -0.225 RESID 71 (D): H 8.683 8.683 8.418 0.265 RESID 72 (Q): N 127.038 127.038 125.514 1.524 RESID 72 (Q): HA 3.818 3.818 3.941 -0.123 RESID 72 (Q): CA 58.673 58.673 59.335 -0.662 RESID 72 (Q): CB 27.944 27.944 28.846 -0.902 RESID 72 (Q): H 8.957 8.957 8.960 -0.003 RESID 73 (E): N 118.406 118.406 118.125 0.281 RESID 73 (E): HA 4.023 4.023 4.088 -0.065 RESID 73 (E): CA 58.188 58.188 59.394 -1.206 RESID 73 (E): CB 28.424 28.424 29.357 -0.933 RESID 73 (E): H 8.230 8.230 8.147 0.083 RESID 74 (V): N 119.834 119.834 118.178 1.656 RESID 74 (V): HA 3.285 3.285 3.828 -0.543 RESID 74 (V): CA 65.383 65.383 65.608 -0.225 RESID 74 (V): CB 31.144 31.144 31.743 -0.599 RESID 74 (V): H 7.736 7.736 7.682 0.054 RESID 75 (F): N 118.185 118.185 121.115 -2.930 RESID 75 (F): HA 3.654 3.654 4.135 -0.481 RESID 75 (F): CA 61.232 61.232 62.148 -0.916 RESID 75 (F): CB 39.626 39.626 39.298 0.328 RESID 75 (F): H 8.224 8.224 8.649 -0.425 RESID 76 (K): N 113.494 113.494 117.443 -3.949 RESID 76 (K): HA 3.795 3.795 4.112 -0.317 RESID 76 (K): CA 57.652 57.652 58.561 -0.909 RESID 76 (K): CB 31.976 31.976 31.678 0.298 RESID 76 (K): H 7.628 7.628 8.592 -0.964 RESID 77 (Q): N 115.735 115.735 117.109 -1.374 RESID 77 (Q): HA 4.198 4.198 4.267 -0.069 RESID 77 (Q): CA 54.467 54.467 56.146 -1.679 RESID 77 (Q): CB 28.671 28.671 29.502 -0.831 RESID 77 (Q): H 7.471 7.471 7.545 -0.074 RESID 78 (L): N 119.615 119.615 121.189 -1.574 RESID 78 (L): HA 4.302 4.302 4.345 -0.043 RESID 78 (L): CA 51.933 51.933 52.893 -0.960 RESID 78 (L): CB 40.173 40.173 41.792 -1.619 RESID 78 (L): H 7.083 7.083 7.293 -0.210 RESID 79 (P): HA 4.468 4.468 4.487 -0.019 RESID 79 (P): CA 61.505 61.505 62.009 -0.504 RESID 79 (P): CB 31.956 31.956 32.487 -0.531 RESID 80 (V): N 122.107 122.107 121.242 0.865 RESID 80 (V): HA 3.708 3.708 3.747 -0.039 RESID 80 (V): CA 65.081 65.081 65.233 -0.152 RESID 80 (V): CB 31.171 31.171 31.555 -0.384 RESID 80 (V): H 8.659 8.659 8.567 0.092 RESID 81 (D): N 117.312 117.312 118.495 -1.183 RESID 81 (D): HA 4.354 4.354 4.538 -0.184 RESID 81 (D): CA 55.818 55.818 57.500 -1.682 RESID 81 (D): CB 38.532 38.532 40.308 -1.776 RESID 81 (D): H 8.691 8.691 8.618 0.073 RESID 82 (I): N 121.282 121.282 119.306 1.976 RESID 82 (I): HA 3.835 3.835 3.907 -0.072 RESID 82 (I): CA 63.134 63.134 62.003 1.131 RESID 82 (I): CB 36.622 36.622 37.209 -0.587 RESID 82 (I): H 7.116 7.116 7.434 -0.318 RESID 83 (Q): N 119.414 119.414 118.569 0.845 RESID 83 (Q): HA 3.582 3.582 3.627 -0.045 RESID 83 (Q): CA 59.313 59.313 59.134 0.179 RESID 83 (Q): CB 27.308 27.308 28.522 -1.214 RESID 83 (Q): H 8.039 8.039 7.940 0.099 RESID 84 (E): N 115.831 115.831 118.141 -2.310 RESID 84 (E): HA 3.947 3.947 4.215 -0.268 RESID 84 (E): CA 58.820 58.820 58.672 0.148 RESID 84 (E): CB 28.961 28.961 29.132 -0.171 RESID 84 (E): H 8.249 8.249 7.943 0.306 RESID 85 (E): N 121.288 121.288 121.340 -0.052 RESID 85 (E): HA 4.001 4.001 4.135 -0.134 RESID 85 (E): CA 58.775 58.775 59.072 -0.297 RESID 85 (E): CB 29.684 29.684 29.808 -0.124 RESID 85 (E): H 7.589 7.589 7.525 0.064 RESID 86 (I): N 120.118 120.118 118.908 1.210 RESID 86 (I): HA 3.779 3.779 3.971 -0.192 RESID 86 (I): CA 63.695 63.695 64.649 -0.954 RESID 86 (I): CB 37.723 37.723 38.419 -0.696 RESID 86 (I): H 8.152 8.152 7.710 0.442 RESID 87 (L): N 118.574 118.574 119.522 -0.948 RESID 87 (L): HA 4.073 4.073 4.192 -0.119 RESID 87 (L): CA 56.500 56.500 57.029 -0.529 RESID 87 (L): CB 41.299 41.299 41.143 0.156 RESID 87 (L): H 8.266 8.266 7.612 0.654 RESID 88 (S): N 112.968 112.968 112.701 0.267 RESID 88 (S): HA 4.402 4.402 4.333 0.069 RESID 88 (S): CA 59.317 59.317 59.971 -0.654 RESID 88 (S): CB 63.412 63.412 63.876 -0.464 RESID 88 (S): H 8.081 8.081 7.702 0.379 RESID 89 (G): N 110.018 110.018 109.886 0.132 RESID 89 (G): CA 45.607 45.607 45.371 0.235 RESID 89 (G): H 8.005 8.005 7.733 0.272 RESID 90 (K): N 119.834 119.834 118.307 1.527 RESID 90 (K): HA 4.317 4.317 4.661 -0.344 RESID 90 (K): CA 55.959 55.959 54.424 1.535 RESID 90 (K): CB 32.554 32.554 34.224 -1.671 RESID 90 (K): H 8.008 8.008 7.381 0.627 RESID 91 (S): N 115.231 115.231 113.303 1.928 RESID 91 (S): HA 4.357 4.357 4.095 0.262 RESID 91 (S): CA 58.171 58.171 59.337 -1.166 RESID 91 (S): CB 63.087 63.087 61.895 1.192 RESID 91 (S): H 8.179 8.179 8.697 -0.518 RESID 92 (R): N 122.647 122.647 120.004 2.643 RESID 92 (R): HA 4.275 4.275 4.331 -0.056 RESID 92 (R): CA 55.985 55.985 54.952 1.034 RESID 92 (R): H 8.383 8.383 7.978 0.405 RESID 93 (E): N 120.781 120.781 119.490 1.291 RESID 93 (E): HA 4.055 4.055 4.203 -0.148 RESID 93 (E): CA 56.594 56.594 56.797 -0.203 RESID 93 (E): CB 29.448 29.448 29.629 -0.181 RESID 93 (E): H 8.408 8.408 8.367 0.041 RESID 94 (K): N 120.821 120.821 120.646 0.175 RESID 94 (K): HA 4.198 4.198 4.238 -0.040 RESID 94 (K): CA 56.035 56.035 57.324 -1.289 RESID 94 (K): CB 32.172 32.172 32.598 -0.426 RESID 94 (K): H 8.148 8.148 8.270 -0.122 RESID 95 (F): N 120.657 120.657 116.074 4.583 RESID 95 (F): HA 4.562 4.562 4.824 -0.262 RESID 95 (F): CA 57.341 57.341 55.477 1.864 RESID 95 (F): CB 38.844 38.844 40.028 -1.184 RESID 95 (F): H 8.172 8.172 7.079 1.093 RESID 96 (Q): N 121.865 121.865 121.159 0.706 RESID 96 (Q): HA 4.283 4.283 4.383 -0.100 RESID 96 (Q): CA 55.430 55.430 55.626 -0.196 RESID 96 (Q): CB 28.936 28.936 28.745 0.191 RESID 96 (Q): H 8.256 8.256 8.751 -0.495 RESID 97 (G): N 109.195 109.195 111.244 -2.049 RESID 97 (G): H 7.926 7.926 8.295 -0.369 RESID 98 (K): N 120.394 120.394 119.960 0.434 RESID 98 (K): HA 4.302 4.302 4.505 -0.203 RESID 98 (K): CA 55.640 55.640 55.656 -0.015 RESID 98 (K): CB 32.448 32.448 32.445 0.003 RESID 98 (K): H 8.145 8.145 8.496 -0.351 N HA C CA CB H RESID 64 (C): -0.573 -0.013 ----- -1.267 -0.738 0.325 RESID 65 (S): -0.053 -0.175 ----- -0.196 0.072 -0.017 RESID 66 (L): -2.130 -0.338 ----- 0.172 -0.901 -0.306 RESID 67 (P): ----- -0.262 ----- -0.264 -1.164 ----- RESID 68 (E): 2.892 0.015 ----- 0.412 0.073 0.038 RESID 69 (G): 0.480 ----- ----- -1.106 ----- 0.012 RESID 70 (V): -0.523 -0.125 ----- -1.070 -1.016 0.029 RESID 71 (D): 0.135 -0.242 ----- 0.415 -0.225 0.265 RESID 72 (Q): 1.524 -0.123 ----- -0.662 -0.902 -0.003 RESID 73 (E): 0.281 -0.065 ----- -1.206 -0.933 0.083 RESID 74 (V): 1.656 -0.543 ----- -0.225 -0.599 0.054 RESID 75 (F): -2.930 -0.481 ----- -0.916 0.328 -0.425 RESID 76 (K): -3.949 -0.317 ----- -0.909 0.298 -0.964 RESID 77 (Q): -1.374 -0.069 ----- -1.679 -0.831 -0.074 RESID 78 (L): -1.574 -0.043 ----- -0.960 -1.619 -0.210 RESID 79 (P): ----- -0.019 ----- -0.504 -0.531 ----- RESID 80 (V): 0.865 -0.039 ----- -0.152 -0.384 0.092 RESID 81 (D): -1.183 -0.184 ----- -1.682 -1.776 0.073 RESID 82 (I): 1.976 -0.072 ----- 1.131 -0.587 -0.318 RESID 83 (Q): 0.845 -0.045 ----- 0.179 -1.214 0.099 RESID 84 (E): -2.310 -0.268 ----- 0.148 -0.171 0.306 RESID 85 (E): -0.052 -0.134 ----- -0.297 -0.124 0.064 RESID 86 (I): 1.210 -0.192 ----- -0.954 -0.696 0.442 RESID 87 (L): -0.948 -0.119 ----- -0.529 0.156 0.654 RESID 88 (S): 0.267 0.069 ----- -0.654 -0.464 0.379 RESID 89 (G): 0.132 ----- ----- 0.235 ----- 0.272 RESID 90 (K): 1.527 -0.344 ----- 1.535 -1.671 0.627 RESID 91 (S): 1.928 0.262 ----- -1.166 1.192 -0.518 RESID 92 (R): 2.643 -0.056 ----- 1.034 ----- 0.405 RESID 93 (E): 1.291 -0.148 ----- -0.203 -0.181 0.041 RESID 94 (K): 0.175 -0.040 ----- -1.289 -0.426 -0.122 RESID 95 (F): 4.583 -0.262 ----- 1.864 -1.184 1.093 RESID 96 (Q): 0.706 -0.100 ----- -0.196 0.191 -0.495 RESID 97 (G): -2.049 ----- ----- ----- ----- -0.369 RESID 98 (K): 0.434 -0.203 ----- -0.015 0.003 -0.351 DATA CS_STAT_INFO N RMS: 1.739 ppm Count: 34 Average Difference: -0.185 +/- 1.755 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 37 Average Difference: 0.102 +/- 0.226 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: 0.904 ppm Count: 35 Average Difference: 0.291 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 32 Average Difference: 0.513 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 34 Average Difference: -0.038 +/- 0.390 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.615 0.666 RESID 63 (L): HA 4.228 4.228 4.683 -0.455 RESID 63 (L): CA 55.193 55.193 54.495 0.698 RESID 63 (L): CB 41.424 41.424 41.727 -0.303 RESID 63 (L): H 8.343 8.343 8.212 0.131 RESID 64 (C): N 118.360 118.360 117.691 0.669 RESID 64 (C): HA 4.466 4.466 4.401 0.065 RESID 64 (C): CA 57.689 57.689 58.547 -0.858 RESID 64 (C): CB 27.515 27.515 28.398 -0.883 RESID 64 (C): H 8.245 8.245 8.057 0.188 RESID 65 (S): N 117.570 117.570 118.067 -0.497 RESID 65 (S): HA 4.464 4.464 4.640 -0.176 RESID 65 (S): CA 57.666 57.666 57.989 -0.323 RESID 65 (S): CB 63.162 63.162 63.153 0.009 RESID 65 (S): H 8.163 8.163 8.223 -0.060 RESID 66 (L): N 123.618 123.618 125.850 -2.232 RESID 66 (L): HA 4.268 4.268 4.590 -0.322 RESID 66 (L): CA 52.160 52.160 51.979 0.181 RESID 66 (L): CB 41.303 41.303 42.118 -0.815 RESID 66 (L): H 7.932 7.932 8.280 -0.348 RESID 67 (P): HA 4.323 4.323 4.568 -0.245 RESID 67 (P): CA 61.991 61.991 62.173 -0.182 RESID 67 (P): CB 31.374 31.374 32.324 -0.950 RESID 68 (E): N 121.685 121.685 117.981 3.704 RESID 68 (E): HA 3.999 3.999 3.993 0.006 RESID 68 (E): CA 57.134 57.134 56.950 0.184 RESID 68 (E): CB 29.156 29.156 29.238 -0.082 RESID 68 (E): H 8.491 8.491 8.438 0.053 RESID 69 (G): N 111.116 111.116 110.821 0.295 RESID 69 (G): CA 44.602 44.602 45.703 -1.101 RESID 69 (G): H 8.648 8.648 8.686 -0.038 RESID 70 (V): N 118.359 118.359 119.622 -1.263 RESID 70 (V): HA 3.900 3.900 4.101 -0.201 RESID 70 (V): CA 61.496 61.496 62.381 -0.885 RESID 70 (V): CB 32.197 32.197 33.068 -0.871 RESID 70 (V): H 7.226 7.226 7.383 -0.157 RESID 71 (D): N 127.269 127.269 127.598 -0.329 RESID 71 (D): HA 4.517 4.517 4.775 -0.258 RESID 71 (D): CA 53.326 53.326 52.999 0.327 RESID 71 (D): CB 41.541 41.541 42.030 -0.489 RESID 71 (D): H 8.683 8.683 8.427 0.256 RESID 72 (Q): N 127.038 127.038 125.586 1.452 RESID 72 (Q): HA 3.818 3.818 3.937 -0.119 RESID 72 (Q): CA 58.673 58.673 59.370 -0.697 RESID 72 (Q): CB 27.944 27.944 28.864 -0.920 RESID 72 (Q): H 8.957 8.957 8.987 -0.030 RESID 73 (E): N 118.406 118.406 118.695 -0.289 RESID 73 (E): HA 4.023 4.023 4.067 -0.044 RESID 73 (E): CA 58.188 58.188 59.251 -1.063 RESID 73 (E): CB 28.424 28.424 29.411 -0.987 RESID 73 (E): H 8.230 8.230 8.142 0.088 RESID 74 (V): N 119.834 119.834 118.420 1.414 RESID 74 (V): HA 3.285 3.285 3.838 -0.553 RESID 74 (V): CA 65.383 65.383 65.775 -0.392 RESID 74 (V): CB 31.144 31.144 31.703 -0.559 RESID 74 (V): H 7.736 7.736 8.084 -0.348 RESID 75 (F): N 118.185 118.185 121.194 -3.009 RESID 75 (F): HA 3.654 3.654 4.135 -0.481 RESID 75 (F): CA 61.232 61.232 62.164 -0.932 RESID 75 (F): CB 39.626 39.626 39.306 0.320 RESID 75 (F): H 8.224 8.224 8.569 -0.345 RESID 76 (K): N 113.494 113.494 117.334 -3.840 RESID 76 (K): HA 3.795 3.795 4.114 -0.319 RESID 76 (K): CA 57.652 57.652 58.567 -0.915 RESID 76 (K): CB 31.976 31.976 31.652 0.324 RESID 76 (K): H 7.628 7.628 8.596 -0.968 RESID 77 (Q): N 115.735 115.735 117.654 -1.919 RESID 77 (Q): HA 4.198 4.198 4.270 -0.072 RESID 77 (Q): CA 54.467 54.467 56.347 -1.880 RESID 77 (Q): CB 28.671 28.671 29.568 -0.897 RESID 77 (Q): H 7.471 7.471 7.460 0.011 RESID 78 (L): N 119.615 119.615 121.260 -1.645 RESID 78 (L): HA 4.302 4.302 4.328 -0.026 RESID 78 (L): CA 51.933 51.933 53.026 -1.093 RESID 78 (L): CB 40.173 40.173 41.759 -1.586 RESID 78 (L): H 7.083 7.083 7.329 -0.246 RESID 79 (P): HA 4.468 4.468 4.474 -0.006 RESID 79 (P): CA 61.505 61.505 62.081 -0.576 RESID 79 (P): CB 31.956 31.956 32.572 -0.616 RESID 80 (V): N 122.107 122.107 121.369 0.738 RESID 80 (V): HA 3.708 3.708 3.734 -0.026 RESID 80 (V): CA 65.081 65.081 65.447 -0.366 RESID 80 (V): CB 31.171 31.171 31.855 -0.684 RESID 80 (V): H 8.659 8.659 8.499 0.160 RESID 81 (D): N 117.312 117.312 118.937 -1.625 RESID 81 (D): HA 4.354 4.354 4.406 -0.052 RESID 81 (D): CA 55.818 55.818 57.663 -1.845 RESID 81 (D): CB 38.532 38.532 40.028 -1.496 RESID 81 (D): H 8.691 8.691 8.760 -0.069 RESID 82 (I): N 121.282 121.282 119.488 1.794 RESID 82 (I): HA 3.835 3.835 3.815 0.020 RESID 82 (I): CA 63.134 63.134 61.807 1.327 RESID 82 (I): CB 36.622 36.622 36.904 -0.281 RESID 82 (I): H 7.116 7.116 7.361 -0.245 RESID 83 (Q): N 119.414 119.414 119.919 -0.505 RESID 83 (Q): HA 3.582 3.582 3.594 -0.012 RESID 83 (Q): CA 59.313 59.313 59.638 -0.325 RESID 83 (Q): CB 27.308 27.308 28.638 -1.330 RESID 83 (Q): H 8.039 8.039 7.879 0.160 RESID 84 (E): N 115.831 115.831 119.166 -3.335 RESID 84 (E): HA 3.947 3.947 4.020 -0.073 RESID 84 (E): CA 58.820 58.820 59.483 -0.663 RESID 84 (E): CB 28.961 28.961 28.666 0.295 RESID 84 (E): H 8.249 8.249 8.450 -0.201 RESID 85 (E): N 121.288 121.288 120.050 1.238 RESID 85 (E): HA 4.001 4.001 4.100 -0.099 RESID 85 (E): CA 58.775 58.775 58.899 -0.124 RESID 85 (E): CB 29.684 29.684 29.786 -0.102 RESID 85 (E): H 7.589 7.589 7.545 0.044 RESID 86 (I): N 120.118 120.118 118.979 1.139 RESID 86 (I): HA 3.779 3.779 3.907 -0.128 RESID 86 (I): CA 63.695 63.695 64.388 -0.693 RESID 86 (I): CB 37.723 37.723 38.278 -0.555 RESID 86 (I): H 8.152 8.152 7.870 0.282 RESID 87 (L): N 118.574 118.574 120.084 -1.510 RESID 87 (L): HA 4.073 4.073 4.197 -0.124 RESID 87 (L): CA 56.500 56.500 57.400 -0.900 RESID 87 (L): CB 41.299 41.299 41.151 0.148 RESID 87 (L): H 8.266 8.266 8.243 0.023 RESID 88 (S): N 112.968 112.968 111.199 1.769 RESID 88 (S): HA 4.402 4.402 4.369 0.033 RESID 88 (S): CA 59.317 59.317 59.989 -0.672 RESID 88 (S): CB 63.412 63.412 63.944 -0.532 RESID 88 (S): H 8.081 8.081 7.727 0.354 RESID 89 (G): N 110.018 110.018 108.944 1.074 RESID 89 (G): CA 45.607 45.607 45.040 0.567 RESID 89 (G): H 8.005 8.005 7.802 0.203 RESID 90 (K): N 119.834 119.834 120.824 -0.990 RESID 90 (K): HA 4.317 4.317 4.326 -0.009 RESID 90 (K): CA 55.959 55.959 55.897 0.062 RESID 90 (K): CB 32.554 32.554 32.632 -0.078 RESID 90 (K): H 8.008 8.008 7.628 0.380 RESID 91 (S): N 115.231 115.231 112.564 2.667 RESID 91 (S): HA 4.357 4.357 4.170 0.187 RESID 91 (S): CA 58.171 58.171 59.120 -0.949 RESID 91 (S): CB 63.087 63.087 62.205 0.882 RESID 91 (S): H 8.179 8.179 8.562 -0.383 RESID 92 (R): N 122.647 122.647 120.236 2.411 RESID 92 (R): HA 4.275 4.275 4.334 -0.059 RESID 92 (R): CA 55.985 55.985 55.476 0.509 RESID 92 (R): H 8.383 8.383 7.935 0.448 RESID 93 (E): N 120.781 120.781 122.438 -1.657 RESID 93 (E): HA 4.055 4.055 4.141 -0.086 RESID 93 (E): CA 56.594 56.594 57.514 -0.920 RESID 93 (E): CB 29.448 29.448 30.178 -0.730 RESID 93 (E): H 8.408 8.408 8.440 -0.032 RESID 94 (K): N 120.821 120.821 120.951 -0.130 RESID 94 (K): HA 4.198 4.198 4.086 0.112 RESID 94 (K): CA 56.035 56.035 57.764 -1.729 RESID 94 (K): CB 32.172 32.172 32.218 -0.046 RESID 94 (K): H 8.148 8.148 7.902 0.246 RESID 95 (F): N 120.657 120.657 113.881 6.776 RESID 95 (F): HA 4.562 4.562 4.779 -0.217 RESID 95 (F): CA 57.341 57.341 55.997 1.344 RESID 95 (F): CB 38.844 38.844 40.477 -1.633 RESID 95 (F): H 8.172 8.172 6.836 1.336 RESID 96 (Q): N 121.865 121.865 119.330 2.535 RESID 96 (Q): HA 4.283 4.283 4.550 -0.267 RESID 96 (Q): CA 55.430 55.430 54.667 0.763 RESID 96 (Q): CB 28.936 28.936 30.334 -1.398 RESID 96 (Q): H 8.256 8.256 8.566 -0.310 RESID 97 (G): N 109.195 109.195 110.303 -1.108 RESID 97 (G): H 7.926 7.926 8.686 -0.760 RESID 98 (K): N 120.394 120.394 126.673 -6.279 RESID 98 (K): HA 4.302 4.302 4.602 -0.300 RESID 98 (K): CA 55.640 55.640 54.852 0.788 RESID 98 (K): CB 32.448 32.448 31.478 0.970 RESID 98 (K): H 8.145 8.145 8.659 -0.514 N HA C CA CB H RESID 64 (C): 0.669 0.065 ----- -0.858 -0.883 0.188 RESID 65 (S): -0.497 -0.176 ----- -0.323 0.009 -0.060 RESID 66 (L): -2.232 -0.322 ----- 0.181 -0.815 -0.348 RESID 67 (P): ----- -0.245 ----- -0.182 -0.950 ----- RESID 68 (E): 3.704 0.006 ----- 0.184 -0.082 0.053 RESID 69 (G): 0.295 ----- ----- -1.101 ----- -0.038 RESID 70 (V): -1.263 -0.201 ----- -0.885 -0.871 -0.157 RESID 71 (D): -0.329 -0.258 ----- 0.327 -0.489 0.256 RESID 72 (Q): 1.452 -0.119 ----- -0.697 -0.920 -0.030 RESID 73 (E): -0.289 -0.044 ----- -1.063 -0.987 0.088 RESID 74 (V): 1.414 -0.553 ----- -0.392 -0.559 -0.348 RESID 75 (F): -3.009 -0.481 ----- -0.932 0.320 -0.345 RESID 76 (K): -3.840 -0.319 ----- -0.915 0.324 -0.968 RESID 77 (Q): -1.919 -0.072 ----- -1.880 -0.897 0.011 RESID 78 (L): -1.645 -0.026 ----- -1.093 -1.586 -0.246 RESID 79 (P): ----- -0.006 ----- -0.576 -0.616 ----- RESID 80 (V): 0.738 -0.026 ----- -0.366 -0.684 0.160 RESID 81 (D): -1.625 -0.052 ----- -1.845 -1.496 -0.069 RESID 82 (I): 1.794 0.020 ----- 1.327 -0.281 -0.245 RESID 83 (Q): -0.505 -0.012 ----- -0.325 -1.330 0.160 RESID 84 (E): -3.335 -0.073 ----- -0.663 0.295 -0.201 RESID 85 (E): 1.238 -0.099 ----- -0.124 -0.102 0.044 RESID 86 (I): 1.139 -0.128 ----- -0.693 -0.555 0.282 RESID 87 (L): -1.510 -0.124 ----- -0.900 0.148 0.023 RESID 88 (S): 1.769 0.033 ----- -0.672 -0.532 0.354 RESID 89 (G): 1.074 ----- ----- 0.567 ----- 0.203 RESID 90 (K): -0.990 -0.009 ----- 0.062 -0.078 0.380 RESID 91 (S): 2.667 0.187 ----- -0.949 0.882 -0.383 RESID 92 (R): 2.411 -0.059 ----- 0.509 ----- 0.448 RESID 93 (E): -1.657 -0.086 ----- -0.920 -0.730 -0.032 RESID 94 (K): -0.130 0.112 ----- -1.729 -0.046 0.246 RESID 95 (F): 6.776 -0.217 ----- 1.344 -1.633 1.336 RESID 96 (Q): 2.535 -0.267 ----- 0.763 -1.398 -0.310 RESID 97 (G): -1.108 ----- ----- ----- ----- -0.760 RESID 98 (K): -6.279 -0.300 ----- 0.788 0.970 -0.514 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 34 Average Difference: 0.054 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 37 Average Difference: 0.084 +/- 0.216 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: 0.894 ppm Count: 35 Average Difference: 0.381 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.822 ppm Count: 32 Average Difference: 0.496 +/- 0.666 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 34 Average Difference: 0.020 +/- 0.396 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 119.533 2.748 RESID 63 (L): HA 4.228 4.228 4.506 -0.278 RESID 63 (L): CA 55.193 55.193 54.467 0.726 RESID 63 (L): CB 41.424 41.424 40.252 1.172 RESID 63 (L): H 8.343 8.343 8.423 -0.080 RESID 64 (C): N 118.360 118.360 118.090 0.270 RESID 64 (C): HA 4.466 4.466 4.345 0.121 RESID 64 (C): CA 57.689 57.689 59.461 -1.772 RESID 64 (C): CB 27.515 27.515 29.171 -1.656 RESID 64 (C): H 8.245 8.245 7.755 0.490 RESID 65 (S): N 117.570 117.570 116.697 0.873 RESID 65 (S): HA 4.464 4.464 4.658 -0.194 RESID 65 (S): CA 57.666 57.666 57.561 0.105 RESID 65 (S): CB 63.162 63.162 63.012 0.150 RESID 65 (S): H 8.163 8.163 8.179 -0.016 RESID 66 (L): N 123.618 123.618 125.853 -2.235 RESID 66 (L): HA 4.268 4.268 4.627 -0.359 RESID 66 (L): CA 52.160 52.160 52.015 0.145 RESID 66 (L): CB 41.303 41.303 42.354 -1.051 RESID 66 (L): H 7.932 7.932 8.207 -0.275 RESID 67 (P): HA 4.323 4.323 4.566 -0.243 RESID 67 (P): CA 61.991 61.991 62.178 -0.187 RESID 67 (P): CB 31.374 31.374 32.322 -0.948 RESID 68 (E): N 121.685 121.685 118.220 3.465 RESID 68 (E): HA 3.999 3.999 4.017 -0.018 RESID 68 (E): CA 57.134 57.134 56.997 0.137 RESID 68 (E): CB 29.156 29.156 29.103 0.053 RESID 68 (E): H 8.491 8.491 8.409 0.082 RESID 69 (G): N 111.116 111.116 111.262 -0.146 RESID 69 (G): CA 44.602 44.602 45.672 -1.070 RESID 69 (G): H 8.648 8.648 8.766 -0.118 RESID 70 (V): N 118.359 118.359 118.867 -0.508 RESID 70 (V): HA 3.900 3.900 4.065 -0.165 RESID 70 (V): CA 61.496 61.496 62.836 -1.340 RESID 70 (V): CB 32.197 32.197 33.357 -1.160 RESID 70 (V): H 7.226 7.226 7.289 -0.063 RESID 71 (D): N 127.269 127.269 127.700 -0.431 RESID 71 (D): HA 4.517 4.517 4.797 -0.280 RESID 71 (D): CA 53.326 53.326 52.683 0.643 RESID 71 (D): CB 41.541 41.541 41.572 -0.031 RESID 71 (D): H 8.683 8.683 8.460 0.223 RESID 72 (Q): N 127.038 127.038 125.736 1.302 RESID 72 (Q): HA 3.818 3.818 3.954 -0.136 RESID 72 (Q): CA 58.673 58.673 59.021 -0.348 RESID 72 (Q): CB 27.944 27.944 28.812 -0.868 RESID 72 (Q): H 8.957 8.957 8.941 0.016 RESID 73 (E): N 118.406 118.406 118.262 0.144 RESID 73 (E): HA 4.023 4.023 4.053 -0.030 RESID 73 (E): CA 58.188 58.188 59.368 -1.180 RESID 73 (E): CB 28.424 28.424 29.406 -0.982 RESID 73 (E): H 8.230 8.230 8.097 0.133 RESID 74 (V): N 119.834 119.834 118.298 1.536 RESID 74 (V): HA 3.285 3.285 3.887 -0.602 RESID 74 (V): CA 65.383 65.383 63.753 1.630 RESID 74 (V): CB 31.144 31.144 31.369 -0.225 RESID 74 (V): H 7.736 7.736 7.593 0.143 RESID 75 (F): N 118.185 118.185 121.423 -3.238 RESID 75 (F): HA 3.654 3.654 4.093 -0.439 RESID 75 (F): CA 61.232 61.232 62.267 -1.035 RESID 75 (F): CB 39.626 39.626 39.347 0.279 RESID 75 (F): H 8.224 8.224 8.614 -0.390 RESID 76 (K): N 113.494 113.494 117.462 -3.968 RESID 76 (K): HA 3.795 3.795 4.134 -0.339 RESID 76 (K): CA 57.652 57.652 58.507 -0.855 RESID 76 (K): CB 31.976 31.976 31.675 0.301 RESID 76 (K): H 7.628 7.628 8.509 -0.881 RESID 77 (Q): N 115.735 115.735 117.169 -1.434 RESID 77 (Q): HA 4.198 4.198 4.272 -0.074 RESID 77 (Q): CA 54.467 54.467 56.184 -1.717 RESID 77 (Q): CB 28.671 28.671 29.488 -0.817 RESID 77 (Q): H 7.471 7.471 7.568 -0.097 RESID 78 (L): N 119.615 119.615 121.126 -1.511 RESID 78 (L): HA 4.302 4.302 4.356 -0.054 RESID 78 (L): CA 51.933 51.933 52.883 -0.950 RESID 78 (L): CB 40.173 40.173 41.787 -1.614 RESID 78 (L): H 7.083 7.083 7.293 -0.210 RESID 79 (P): HA 4.468 4.468 4.541 -0.073 RESID 79 (P): CA 61.505 61.505 62.195 -0.690 RESID 79 (P): CB 31.956 31.956 32.634 -0.678 RESID 80 (V): N 122.107 122.107 120.618 1.489 RESID 80 (V): HA 3.708 3.708 3.677 0.031 RESID 80 (V): CA 65.081 65.081 65.559 -0.478 RESID 80 (V): CB 31.171 31.171 32.015 -0.844 RESID 80 (V): H 8.659 8.659 8.512 0.147 RESID 81 (D): N 117.312 117.312 118.461 -1.149 RESID 81 (D): HA 4.354 4.354 4.560 -0.206 RESID 81 (D): CA 55.818 55.818 57.562 -1.744 RESID 81 (D): CB 38.532 38.532 40.214 -1.682 RESID 81 (D): H 8.691 8.691 8.704 -0.013 RESID 82 (I): N 121.282 121.282 119.099 2.183 RESID 82 (I): HA 3.835 3.835 3.918 -0.083 RESID 82 (I): CA 63.134 63.134 61.989 1.145 RESID 82 (I): CB 36.622 36.622 37.192 -0.570 RESID 82 (I): H 7.116 7.116 7.359 -0.243 RESID 83 (Q): N 119.414 119.414 118.932 0.482 RESID 83 (Q): HA 3.582 3.582 3.724 -0.142 RESID 83 (Q): CA 59.313 59.313 59.238 0.075 RESID 83 (Q): CB 27.308 27.308 28.588 -1.280 RESID 83 (Q): H 8.039 8.039 7.974 0.065 RESID 84 (E): N 115.831 115.831 118.240 -2.409 RESID 84 (E): HA 3.947 3.947 4.191 -0.244 RESID 84 (E): CA 58.820 58.820 58.887 -0.067 RESID 84 (E): CB 28.961 28.961 29.059 -0.098 RESID 84 (E): H 8.249 8.249 8.185 0.064 RESID 85 (E): N 121.288 121.288 121.026 0.262 RESID 85 (E): HA 4.001 4.001 4.136 -0.135 RESID 85 (E): CA 58.775 58.775 58.904 -0.128 RESID 85 (E): CB 29.684 29.684 29.919 -0.235 RESID 85 (E): H 7.589 7.589 7.486 0.103 RESID 86 (I): N 120.118 120.118 118.658 1.460 RESID 86 (I): HA 3.779 3.779 3.931 -0.152 RESID 86 (I): CA 63.695 63.695 64.325 -0.630 RESID 86 (I): CB 37.723 37.723 38.316 -0.593 RESID 86 (I): H 8.152 8.152 7.835 0.317 RESID 87 (L): N 118.574 118.574 120.108 -1.534 RESID 87 (L): HA 4.073 4.073 4.228 -0.155 RESID 87 (L): CA 56.500 56.500 57.384 -0.884 RESID 87 (L): CB 41.299 41.299 41.359 -0.060 RESID 87 (L): H 8.266 8.266 7.686 0.580 RESID 88 (S): N 112.968 112.968 112.184 0.784 RESID 88 (S): HA 4.402 4.402 4.335 0.067 RESID 88 (S): CA 59.317 59.317 59.804 -0.487 RESID 88 (S): CB 63.412 63.412 63.770 -0.358 RESID 88 (S): H 8.081 8.081 7.838 0.243 RESID 89 (G): N 110.018 110.018 108.836 1.182 RESID 89 (G): CA 45.607 45.607 45.320 0.287 RESID 89 (G): H 8.005 8.005 7.817 0.188 RESID 90 (K): N 119.834 119.834 120.128 -0.294 RESID 90 (K): HA 4.317 4.317 4.346 -0.029 RESID 90 (K): CA 55.959 55.959 55.577 0.382 RESID 90 (K): CB 32.554 32.554 33.118 -0.564 RESID 90 (K): H 8.008 8.008 7.513 0.495 RESID 91 (S): N 115.231 115.231 112.962 2.269 RESID 91 (S): HA 4.357 4.357 4.209 0.148 RESID 91 (S): CA 58.171 58.171 58.673 -0.502 RESID 91 (S): CB 63.087 63.087 62.545 0.542 RESID 91 (S): H 8.179 8.179 8.650 -0.471 RESID 92 (R): N 122.647 122.647 122.188 0.459 RESID 92 (R): HA 4.275 4.275 4.297 -0.022 RESID 92 (R): CA 55.985 55.985 55.465 0.520 RESID 92 (R): H 8.383 8.383 8.025 0.358 RESID 93 (E): N 120.781 120.781 121.881 -1.100 RESID 93 (E): HA 4.055 4.055 4.199 -0.144 RESID 93 (E): CA 56.594 56.594 56.730 -0.135 RESID 93 (E): CB 29.448 29.448 30.404 -0.956 RESID 93 (E): H 8.408 8.408 8.279 0.129 RESID 94 (K): N 120.821 120.821 120.370 0.451 RESID 94 (K): HA 4.198 4.198 4.115 0.083 RESID 94 (K): CA 56.035 56.035 57.668 -1.633 RESID 94 (K): CB 32.172 32.172 32.621 -0.449 RESID 94 (K): H 8.148 8.148 8.302 -0.154 RESID 95 (F): N 120.657 120.657 114.506 6.151 RESID 95 (F): HA 4.562 4.562 4.829 -0.267 RESID 95 (F): CA 57.341 57.341 56.292 1.048 RESID 95 (F): CB 38.844 38.844 40.110 -1.266 RESID 95 (F): H 8.172 8.172 6.982 1.190 RESID 96 (Q): N 121.865 121.865 119.071 2.794 RESID 96 (Q): HA 4.283 4.283 4.596 -0.313 RESID 96 (Q): CA 55.430 55.430 53.998 1.432 RESID 96 (Q): CB 28.936 28.936 31.139 -2.203 RESID 96 (Q): H 8.256 8.256 8.468 -0.212 RESID 97 (G): N 109.195 109.195 108.761 0.434 RESID 97 (G): H 7.926 7.926 8.569 -0.643 RESID 98 (K): N 120.394 120.394 125.062 -4.668 RESID 98 (K): HA 4.302 4.302 4.079 0.223 RESID 98 (K): CA 55.640 55.640 56.594 -0.954 RESID 98 (K): CB 32.448 32.448 32.509 -0.061 RESID 98 (K): H 8.145 8.145 8.419 -0.274 N HA C CA CB H RESID 64 (C): 0.270 0.121 ----- -1.772 -1.656 0.490 RESID 65 (S): 0.873 -0.194 ----- 0.105 0.150 -0.016 RESID 66 (L): -2.235 -0.359 ----- 0.145 -1.051 -0.275 RESID 67 (P): ----- -0.243 ----- -0.187 -0.948 ----- RESID 68 (E): 3.465 -0.018 ----- 0.137 0.053 0.082 RESID 69 (G): -0.146 ----- ----- -1.070 ----- -0.118 RESID 70 (V): -0.508 -0.165 ----- -1.340 -1.160 -0.063 RESID 71 (D): -0.431 -0.280 ----- 0.643 -0.031 0.223 RESID 72 (Q): 1.302 -0.136 ----- -0.348 -0.868 0.016 RESID 73 (E): 0.144 -0.030 ----- -1.180 -0.982 0.133 RESID 74 (V): 1.536 -0.602 ----- 1.630 -0.225 0.143 RESID 75 (F): -3.238 -0.439 ----- -1.035 0.279 -0.390 RESID 76 (K): -3.968 -0.339 ----- -0.855 0.301 -0.881 RESID 77 (Q): -1.434 -0.074 ----- -1.717 -0.817 -0.097 RESID 78 (L): -1.511 -0.054 ----- -0.950 -1.614 -0.210 RESID 79 (P): ----- -0.073 ----- -0.690 -0.678 ----- RESID 80 (V): 1.489 0.031 ----- -0.478 -0.844 0.147 RESID 81 (D): -1.149 -0.206 ----- -1.744 -1.682 -0.013 RESID 82 (I): 2.183 -0.083 ----- 1.145 -0.570 -0.243 RESID 83 (Q): 0.482 -0.142 ----- 0.075 -1.280 0.065 RESID 84 (E): -2.409 -0.244 ----- -0.067 -0.098 0.064 RESID 85 (E): 0.262 -0.135 ----- -0.128 -0.235 0.103 RESID 86 (I): 1.460 -0.152 ----- -0.630 -0.593 0.317 RESID 87 (L): -1.534 -0.155 ----- -0.884 -0.060 0.580 RESID 88 (S): 0.784 0.067 ----- -0.487 -0.358 0.243 RESID 89 (G): 1.182 ----- ----- 0.287 ----- 0.188 RESID 90 (K): -0.294 -0.029 ----- 0.382 -0.564 0.495 RESID 91 (S): 2.269 0.148 ----- -0.502 0.542 -0.471 RESID 92 (R): 0.459 -0.022 ----- 0.520 ----- 0.358 RESID 93 (E): -1.100 -0.144 ----- -0.135 -0.956 0.129 RESID 94 (K): 0.451 0.083 ----- -1.633 -0.449 -0.154 RESID 95 (F): 6.151 -0.267 ----- 1.048 -1.266 1.190 RESID 96 (Q): 2.794 -0.313 ----- 1.432 -2.203 -0.212 RESID 97 (G): 0.434 ----- ----- ----- ----- -0.643 RESID 98 (K): -4.668 0.223 ----- -0.954 -0.061 -0.274 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 34 Average Difference: -0.180 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 37 Average Difference: 0.089 +/- 0.222 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: 0.940 ppm Count: 35 Average Difference: 0.300 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 32 Average Difference: 0.586 +/- 0.728 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 34 Average Difference: -0.024 +/- 0.374 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 122.771 -0.490 RESID 63 (L): HA 4.228 4.228 4.187 0.041 RESID 63 (L): CA 55.193 55.193 55.721 -0.528 RESID 63 (L): CB 41.424 41.424 41.126 0.298 RESID 63 (L): H 8.343 8.343 8.263 0.080 RESID 64 (C): N 118.360 118.360 120.131 -1.771 RESID 64 (C): HA 4.466 4.466 4.616 -0.150 RESID 64 (C): CA 57.689 57.689 58.457 -0.768 RESID 64 (C): CB 27.515 27.515 30.064 -2.549 RESID 64 (C): H 8.245 8.245 8.334 -0.088 RESID 65 (S): N 117.570 117.570 117.286 0.284 RESID 65 (S): HA 4.464 4.464 4.653 -0.189 RESID 65 (S): CA 57.666 57.666 57.941 -0.275 RESID 65 (S): CB 63.162 63.162 63.669 -0.507 RESID 65 (S): H 8.163 8.163 8.269 -0.106 RESID 66 (L): N 123.618 123.618 125.728 -2.110 RESID 66 (L): HA 4.268 4.268 4.725 -0.457 RESID 66 (L): CA 52.160 52.160 51.832 0.328 RESID 66 (L): CB 41.303 41.303 42.653 -1.350 RESID 66 (L): H 7.932 7.932 8.450 -0.518 RESID 67 (P): HA 4.323 4.323 4.591 -0.268 RESID 67 (P): CA 61.991 61.991 61.989 0.002 RESID 67 (P): CB 31.374 31.374 32.397 -1.023 RESID 68 (E): N 121.685 121.685 118.437 3.248 RESID 68 (E): HA 3.999 3.999 3.951 0.048 RESID 68 (E): CA 57.134 57.134 56.698 0.436 RESID 68 (E): CB 29.156 29.156 28.990 0.166 RESID 68 (E): H 8.491 8.491 8.216 0.275 RESID 69 (G): N 111.116 111.116 110.421 0.695 RESID 69 (G): CA 44.602 44.602 45.690 -1.088 RESID 69 (G): H 8.648 8.648 8.630 0.018 RESID 70 (V): N 118.359 118.359 118.016 0.343 RESID 70 (V): HA 3.900 3.900 3.955 -0.055 RESID 70 (V): CA 61.496 61.496 63.002 -1.506 RESID 70 (V): CB 32.197 32.197 33.251 -1.054 RESID 70 (V): H 7.226 7.226 7.132 0.094 RESID 71 (D): N 127.269 127.269 127.049 0.220 RESID 71 (D): HA 4.517 4.517 4.754 -0.237 RESID 71 (D): CA 53.326 53.326 53.118 0.208 RESID 71 (D): CB 41.541 41.541 41.795 -0.255 RESID 71 (D): H 8.683 8.683 8.422 0.261 RESID 72 (Q): N 127.038 127.038 125.570 1.468 RESID 72 (Q): HA 3.818 3.818 3.920 -0.102 RESID 72 (Q): CA 58.673 58.673 59.582 -0.909 RESID 72 (Q): CB 27.944 27.944 28.858 -0.913 RESID 72 (Q): H 8.957 8.957 8.979 -0.022 RESID 73 (E): N 118.406 118.406 118.618 -0.212 RESID 73 (E): HA 4.023 4.023 4.052 -0.029 RESID 73 (E): CA 58.188 58.188 59.222 -1.034 RESID 73 (E): CB 28.424 28.424 29.448 -1.024 RESID 73 (E): H 8.230 8.230 8.149 0.081 RESID 74 (V): N 119.834 119.834 118.740 1.094 RESID 74 (V): HA 3.285 3.285 3.794 -0.509 RESID 74 (V): CA 65.383 65.383 65.947 -0.564 RESID 74 (V): CB 31.144 31.144 31.954 -0.810 RESID 74 (V): H 7.736 7.736 8.313 -0.577 RESID 75 (F): N 118.185 118.185 120.698 -2.513 RESID 75 (F): HA 3.654 3.654 4.114 -0.460 RESID 75 (F): CA 61.232 61.232 62.070 -0.838 RESID 75 (F): CB 39.626 39.626 39.398 0.228 RESID 75 (F): H 8.224 8.224 8.465 -0.241 RESID 76 (K): N 113.494 113.494 117.476 -3.982 RESID 76 (K): HA 3.795 3.795 4.134 -0.339 RESID 76 (K): CA 57.652 57.652 58.557 -0.905 RESID 76 (K): CB 31.976 31.976 31.650 0.326 RESID 76 (K): H 7.628 7.628 8.562 -0.934 RESID 77 (Q): N 115.735 115.735 117.149 -1.414 RESID 77 (Q): HA 4.198 4.198 4.270 -0.072 RESID 77 (Q): CA 54.467 54.467 56.166 -1.699 RESID 77 (Q): CB 28.671 28.671 29.485 -0.814 RESID 77 (Q): H 7.471 7.471 7.556 -0.084 RESID 78 (L): N 119.615 119.615 121.185 -1.570 RESID 78 (L): HA 4.302 4.302 4.394 -0.092 RESID 78 (L): CA 51.933 51.933 52.754 -0.821 RESID 78 (L): CB 40.173 40.173 41.843 -1.670 RESID 78 (L): H 7.083 7.083 7.343 -0.260 RESID 79 (P): HA 4.468 4.468 4.498 -0.030 RESID 79 (P): CA 61.505 61.505 62.108 -0.603 RESID 79 (P): CB 31.956 31.956 32.560 -0.604 RESID 80 (V): N 122.107 122.107 121.037 1.070 RESID 80 (V): HA 3.708 3.708 3.718 -0.010 RESID 80 (V): CA 65.081 65.081 65.475 -0.395 RESID 80 (V): CB 31.171 31.171 31.895 -0.724 RESID 80 (V): H 8.659 8.659 8.523 0.136 RESID 81 (D): N 117.312 117.312 118.905 -1.593 RESID 81 (D): HA 4.354 4.354 4.393 -0.039 RESID 81 (D): CA 55.818 55.818 57.647 -1.829 RESID 81 (D): CB 38.532 38.532 39.880 -1.348 RESID 81 (D): H 8.691 8.691 8.801 -0.110 RESID 82 (I): N 121.282 121.282 119.478 1.804 RESID 82 (I): HA 3.835 3.835 4.010 -0.175 RESID 82 (I): CA 63.134 63.134 61.671 1.463 RESID 82 (I): CB 36.622 36.622 37.152 -0.530 RESID 82 (I): H 7.116 7.116 7.357 -0.241 RESID 83 (Q): N 119.414 119.414 119.962 -0.548 RESID 83 (Q): HA 3.582 3.582 3.703 -0.121 RESID 83 (Q): CA 59.313 59.313 59.766 -0.453 RESID 83 (Q): CB 27.308 27.308 28.743 -1.435 RESID 83 (Q): H 8.039 8.039 7.907 0.132 RESID 84 (E): N 115.831 115.831 119.036 -3.205 RESID 84 (E): HA 3.947 3.947 4.073 -0.126 RESID 84 (E): CA 58.820 58.820 59.397 -0.577 RESID 84 (E): CB 28.961 28.961 28.822 0.139 RESID 84 (E): H 8.249 8.249 8.528 -0.279 RESID 85 (E): N 121.288 121.288 120.153 1.135 RESID 85 (E): HA 4.001 4.001 4.100 -0.099 RESID 85 (E): CA 58.775 58.775 58.989 -0.214 RESID 85 (E): CB 29.684 29.684 29.739 -0.055 RESID 85 (E): H 7.589 7.589 7.577 0.012 RESID 86 (I): N 120.118 120.118 118.977 1.141 RESID 86 (I): HA 3.779 3.779 3.913 -0.134 RESID 86 (I): CA 63.695 63.695 64.575 -0.880 RESID 86 (I): CB 37.723 37.723 38.345 -0.622 RESID 86 (I): H 8.152 8.152 7.782 0.370 RESID 87 (L): N 118.574 118.574 120.283 -1.709 RESID 87 (L): HA 4.073 4.073 4.391 -0.318 RESID 87 (L): CA 56.500 56.500 57.133 -0.633 RESID 87 (L): CB 41.299 41.299 41.154 0.145 RESID 87 (L): H 8.266 8.266 8.347 -0.081 RESID 88 (S): N 112.968 112.968 112.195 0.773 RESID 88 (S): HA 4.402 4.402 4.362 0.040 RESID 88 (S): CA 59.317 59.317 60.126 -0.809 RESID 88 (S): CB 63.412 63.412 63.841 -0.429 RESID 88 (S): H 8.081 8.081 7.861 0.220 RESID 89 (G): N 110.018 110.018 109.135 0.883 RESID 89 (G): CA 45.607 45.607 45.238 0.369 RESID 89 (G): H 8.005 8.005 7.824 0.181 RESID 90 (K): N 119.834 119.834 120.252 -0.418 RESID 90 (K): HA 4.317 4.317 4.355 -0.038 RESID 90 (K): CA 55.959 55.959 55.547 0.411 RESID 90 (K): CB 32.554 32.554 32.935 -0.381 RESID 90 (K): H 8.008 8.008 7.512 0.496 RESID 91 (S): N 115.231 115.231 111.855 3.376 RESID 91 (S): HA 4.357 4.357 4.144 0.213 RESID 91 (S): CA 58.171 58.171 59.101 -0.930 RESID 91 (S): CB 63.087 63.087 62.392 0.695 RESID 91 (S): H 8.179 8.179 8.360 -0.181 RESID 92 (R): N 122.647 122.647 120.030 2.617 RESID 92 (R): HA 4.275 4.275 4.164 0.111 RESID 92 (R): CA 55.985 55.985 55.037 0.948 RESID 92 (R): H 8.383 8.383 7.874 0.509 RESID 93 (E): N 120.781 120.781 122.254 -1.473 RESID 93 (E): HA 4.055 4.055 4.091 -0.036 RESID 93 (E): CA 56.594 56.594 57.634 -1.040 RESID 93 (E): CB 29.448 29.448 29.680 -0.232 RESID 93 (E): H 8.408 8.408 8.345 0.063 RESID 94 (K): N 120.821 120.821 119.520 1.301 RESID 94 (K): HA 4.198 4.198 4.060 0.138 RESID 94 (K): CA 56.035 56.035 57.963 -1.928 RESID 94 (K): CB 32.172 32.172 32.291 -0.119 RESID 94 (K): H 8.148 8.148 8.442 -0.294 RESID 95 (F): N 120.657 120.657 115.135 5.522 RESID 95 (F): HA 4.562 4.562 4.732 -0.170 RESID 95 (F): CA 57.341 57.341 55.011 2.330 RESID 95 (F): CB 38.844 38.844 40.220 -1.376 RESID 95 (F): H 8.172 8.172 7.164 1.008 RESID 96 (Q): N 121.865 121.865 120.685 1.180 RESID 96 (Q): HA 4.283 4.283 4.407 -0.124 RESID 96 (Q): CA 55.430 55.430 55.178 0.252 RESID 96 (Q): CB 28.936 28.936 29.520 -0.584 RESID 96 (Q): H 8.256 8.256 8.576 -0.320 RESID 97 (G): N 109.195 109.195 110.749 -1.554 RESID 97 (G): H 7.926 7.926 8.652 -0.726 RESID 98 (K): N 120.394 120.394 118.526 1.868 RESID 98 (K): HA 4.302 4.302 4.545 -0.243 RESID 98 (K): CA 55.640 55.640 55.837 -0.197 RESID 98 (K): CB 32.448 32.448 33.823 -1.375 RESID 98 (K): H 8.145 8.145 8.437 -0.292 N HA C CA CB H RESID 64 (C): -1.771 -0.150 ----- -0.768 -2.549 -0.088 RESID 65 (S): 0.284 -0.189 ----- -0.275 -0.507 -0.106 RESID 66 (L): -2.110 -0.457 ----- 0.328 -1.350 -0.518 RESID 67 (P): ----- -0.268 ----- 0.002 -1.023 ----- RESID 68 (E): 3.248 0.048 ----- 0.436 0.166 0.275 RESID 69 (G): 0.695 ----- ----- -1.088 ----- 0.018 RESID 70 (V): 0.343 -0.055 ----- -1.506 -1.054 0.094 RESID 71 (D): 0.220 -0.237 ----- 0.208 -0.255 0.261 RESID 72 (Q): 1.468 -0.102 ----- -0.909 -0.913 -0.022 RESID 73 (E): -0.212 -0.029 ----- -1.034 -1.024 0.081 RESID 74 (V): 1.094 -0.509 ----- -0.564 -0.810 -0.577 RESID 75 (F): -2.513 -0.460 ----- -0.838 0.228 -0.241 RESID 76 (K): -3.982 -0.339 ----- -0.905 0.326 -0.934 RESID 77 (Q): -1.414 -0.072 ----- -1.699 -0.814 -0.084 RESID 78 (L): -1.570 -0.092 ----- -0.821 -1.670 -0.260 RESID 79 (P): ----- -0.030 ----- -0.603 -0.604 ----- RESID 80 (V): 1.070 -0.010 ----- -0.395 -0.724 0.136 RESID 81 (D): -1.593 -0.039 ----- -1.829 -1.348 -0.110 RESID 82 (I): 1.804 -0.175 ----- 1.463 -0.530 -0.241 RESID 83 (Q): -0.548 -0.121 ----- -0.453 -1.435 0.132 RESID 84 (E): -3.205 -0.126 ----- -0.577 0.139 -0.279 RESID 85 (E): 1.135 -0.099 ----- -0.214 -0.055 0.012 RESID 86 (I): 1.141 -0.134 ----- -0.880 -0.622 0.370 RESID 87 (L): -1.709 -0.318 ----- -0.633 0.145 -0.081 RESID 88 (S): 0.773 0.040 ----- -0.809 -0.429 0.220 RESID 89 (G): 0.883 ----- ----- 0.369 ----- 0.181 RESID 90 (K): -0.418 -0.038 ----- 0.411 -0.381 0.496 RESID 91 (S): 3.376 0.213 ----- -0.930 0.695 -0.181 RESID 92 (R): 2.617 0.111 ----- 0.948 ----- 0.509 RESID 93 (E): -1.473 -0.036 ----- -1.040 -0.232 0.063 RESID 94 (K): 1.301 0.138 ----- -1.928 -0.119 -0.294 RESID 95 (F): 5.522 -0.170 ----- 2.330 -1.376 1.008 RESID 96 (Q): 1.180 -0.124 ----- 0.252 -0.584 -0.320 RESID 97 (G): -1.554 ----- ----- ----- ----- -0.726 RESID 98 (K): 1.868 -0.243 ----- -0.197 -1.375 -0.292 DATA CS_STAT_INFO N RMS: 1.982 ppm Count: 34 Average Difference: -0.161 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 37 Average Difference: 0.070 +/- 0.224 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: 0.969 ppm Count: 35 Average Difference: 0.419 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 32 Average Difference: 0.618 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 34 Average Difference: 0.042 +/- 0.369 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 123.705 -1.424 RESID 63 (L): HA 4.228 4.228 4.637 -0.409 RESID 63 (L): CA 55.193 55.193 55.431 -0.238 RESID 63 (L): CB 41.424 41.424 42.505 -1.081 RESID 63 (L): H 8.343 8.343 8.486 -0.143 RESID 64 (C): N 118.360 118.360 119.767 -1.407 RESID 64 (C): HA 4.466 4.466 4.579 -0.113 RESID 64 (C): CA 57.689 57.689 58.066 -0.376 RESID 64 (C): CB 27.515 27.515 29.338 -1.823 RESID 64 (C): H 8.245 8.245 8.417 -0.172 RESID 65 (S): N 117.570 117.570 117.922 -0.352 RESID 65 (S): HA 4.464 4.464 4.625 -0.161 RESID 65 (S): CA 57.666 57.666 57.950 -0.284 RESID 65 (S): CB 63.162 63.162 63.968 -0.806 RESID 65 (S): H 8.163 8.163 8.123 0.040 RESID 66 (L): N 123.618 123.618 125.251 -1.633 RESID 66 (L): HA 4.268 4.268 4.740 -0.472 RESID 66 (L): CA 52.160 52.160 51.683 0.477 RESID 66 (L): CB 41.303 41.303 42.273 -0.970 RESID 66 (L): H 7.932 7.932 8.438 -0.506 RESID 67 (P): HA 4.323 4.323 4.503 -0.180 RESID 67 (P): CA 61.991 61.991 62.034 -0.043 RESID 67 (P): CB 31.374 31.374 32.067 -0.693 RESID 68 (E): N 121.685 121.685 118.587 3.098 RESID 68 (E): HA 3.999 3.999 3.942 0.057 RESID 68 (E): CA 57.134 57.134 56.696 0.438 RESID 68 (E): CB 29.156 29.156 28.968 0.188 RESID 68 (E): H 8.491 8.491 8.256 0.235 RESID 69 (G): N 111.116 111.116 110.202 0.914 RESID 69 (G): CA 44.602 44.602 45.706 -1.104 RESID 69 (G): H 8.648 8.648 8.603 0.045 RESID 70 (V): N 118.359 118.359 118.019 0.340 RESID 70 (V): HA 3.900 3.900 3.992 -0.092 RESID 70 (V): CA 61.496 61.496 62.836 -1.340 RESID 70 (V): CB 32.197 32.197 33.352 -1.155 RESID 70 (V): H 7.226 7.226 7.087 0.139 RESID 71 (D): N 127.269 127.269 126.865 0.404 RESID 71 (D): HA 4.517 4.517 4.780 -0.263 RESID 71 (D): CA 53.326 53.326 52.699 0.627 RESID 71 (D): CB 41.541 41.541 41.510 0.031 RESID 71 (D): H 8.683 8.683 8.415 0.268 RESID 72 (Q): N 127.038 127.038 125.786 1.252 RESID 72 (Q): HA 3.818 3.818 3.922 -0.104 RESID 72 (Q): CA 58.673 58.673 59.516 -0.843 RESID 72 (Q): CB 27.944 27.944 28.916 -0.972 RESID 72 (Q): H 8.957 8.957 8.950 0.007 RESID 73 (E): N 118.406 118.406 118.275 0.131 RESID 73 (E): HA 4.023 4.023 4.066 -0.043 RESID 73 (E): CA 58.188 58.188 59.211 -1.023 RESID 73 (E): CB 28.424 28.424 29.373 -0.949 RESID 73 (E): H 8.230 8.230 8.106 0.124 RESID 74 (V): N 119.834 119.834 118.396 1.438 RESID 74 (V): HA 3.285 3.285 3.835 -0.550 RESID 74 (V): CA 65.383 65.383 65.426 -0.043 RESID 74 (V): CB 31.144 31.144 31.650 -0.506 RESID 74 (V): H 7.736 7.736 7.694 0.042 RESID 75 (F): N 118.185 118.185 121.046 -2.861 RESID 75 (F): HA 3.654 3.654 4.115 -0.461 RESID 75 (F): CA 61.232 61.232 62.231 -0.999 RESID 75 (F): CB 39.626 39.626 39.261 0.365 RESID 75 (F): H 8.224 8.224 8.601 -0.377 RESID 76 (K): N 113.494 113.494 117.350 -3.856 RESID 76 (K): HA 3.795 3.795 4.143 -0.348 RESID 76 (K): CA 57.652 57.652 58.468 -0.816 RESID 76 (K): CB 31.976 31.976 31.649 0.327 RESID 76 (K): H 7.628 7.628 8.403 -0.775 RESID 77 (Q): N 115.735 115.735 117.201 -1.466 RESID 77 (Q): HA 4.198 4.198 4.271 -0.073 RESID 77 (Q): CA 54.467 54.467 56.189 -1.722 RESID 77 (Q): CB 28.671 28.671 29.466 -0.795 RESID 77 (Q): H 7.471 7.471 7.564 -0.093 RESID 78 (L): N 119.615 119.615 121.127 -1.512 RESID 78 (L): HA 4.302 4.302 4.396 -0.094 RESID 78 (L): CA 51.933 51.933 52.778 -0.845 RESID 78 (L): CB 40.173 40.173 41.843 -1.670 RESID 78 (L): H 7.083 7.083 7.311 -0.228 RESID 79 (P): HA 4.468 4.468 4.503 -0.035 RESID 79 (P): CA 61.505 61.505 62.052 -0.547 RESID 79 (P): CB 31.956 31.956 32.467 -0.511 RESID 80 (V): N 122.107 122.107 122.251 -0.144 RESID 80 (V): HA 3.708 3.708 3.768 -0.060 RESID 80 (V): CA 65.081 65.081 65.222 -0.141 RESID 80 (V): CB 31.171 31.171 31.484 -0.313 RESID 80 (V): H 8.659 8.659 8.552 0.107 RESID 81 (D): N 117.312 117.312 119.357 -2.045 RESID 81 (D): HA 4.354 4.354 4.384 -0.030 RESID 81 (D): CA 55.818 55.818 58.230 -2.412 RESID 81 (D): CB 38.532 38.532 40.439 -1.907 RESID 81 (D): H 8.691 8.691 8.711 -0.020 RESID 82 (I): N 121.282 121.282 118.374 2.908 RESID 82 (I): HA 3.835 3.835 3.782 0.053 RESID 82 (I): CA 63.134 63.134 62.464 0.670 RESID 82 (I): CB 36.622 36.622 36.878 -0.256 RESID 82 (I): H 7.116 7.116 7.354 -0.238 RESID 83 (Q): N 119.414 119.414 119.544 -0.130 RESID 83 (Q): HA 3.582 3.582 3.789 -0.207 RESID 83 (Q): CA 59.313 59.313 59.509 -0.196 RESID 83 (Q): CB 27.308 27.308 28.724 -1.416 RESID 83 (Q): H 8.039 8.039 7.933 0.106 RESID 84 (E): N 115.831 115.831 118.511 -2.680 RESID 84 (E): HA 3.947 3.947 4.087 -0.140 RESID 84 (E): CA 58.820 58.820 59.094 -0.275 RESID 84 (E): CB 28.961 28.961 29.053 -0.092 RESID 84 (E): H 8.249 8.249 8.624 -0.375 RESID 85 (E): N 121.288 121.288 120.690 0.598 RESID 85 (E): HA 4.001 4.001 4.142 -0.141 RESID 85 (E): CA 58.775 58.775 59.097 -0.322 RESID 85 (E): CB 29.684 29.684 29.801 -0.117 RESID 85 (E): H 7.589 7.589 7.337 0.252 RESID 86 (I): N 120.118 120.118 119.182 0.936 RESID 86 (I): HA 3.779 3.779 3.886 -0.107 RESID 86 (I): CA 63.695 63.695 64.857 -1.162 RESID 86 (I): CB 37.723 37.723 38.011 -0.288 RESID 86 (I): H 8.152 8.152 7.907 0.245 RESID 87 (L): N 118.574 118.574 118.345 0.229 RESID 87 (L): HA 4.073 4.073 4.366 -0.293 RESID 87 (L): CA 56.500 56.500 56.579 -0.079 RESID 87 (L): CB 41.299 41.299 41.425 -0.126 RESID 87 (L): H 8.266 8.266 7.750 0.516 RESID 88 (S): N 112.968 112.968 113.880 -0.912 RESID 88 (S): HA 4.402 4.402 4.408 -0.006 RESID 88 (S): CA 59.317 59.317 59.465 -0.148 RESID 88 (S): CB 63.412 63.412 64.004 -0.592 RESID 88 (S): H 8.081 8.081 7.717 0.364 RESID 89 (G): N 110.018 110.018 108.932 1.086 RESID 89 (G): CA 45.607 45.607 45.066 0.540 RESID 89 (G): H 8.005 8.005 7.609 0.396 RESID 90 (K): N 119.834 119.834 120.573 -0.739 RESID 90 (K): HA 4.317 4.317 4.683 -0.366 RESID 90 (K): CA 55.959 55.959 54.879 1.080 RESID 90 (K): CB 32.554 32.554 33.407 -0.853 RESID 90 (K): H 8.008 8.008 7.527 0.481 RESID 91 (S): N 115.231 115.231 112.398 2.833 RESID 91 (S): HA 4.357 4.357 4.113 0.244 RESID 91 (S): CA 58.171 58.171 59.034 -0.863 RESID 91 (S): CB 63.087 63.087 62.123 0.964 RESID 91 (S): H 8.179 8.179 8.410 -0.231 RESID 92 (R): N 122.647 122.647 120.111 2.536 RESID 92 (R): HA 4.275 4.275 4.279 -0.004 RESID 92 (R): CA 55.985 55.985 55.461 0.524 RESID 92 (R): H 8.383 8.383 7.846 0.537 RESID 93 (E): N 120.781 120.781 123.040 -2.259 RESID 93 (E): HA 4.055 4.055 4.173 -0.118 RESID 93 (E): CA 56.594 56.594 56.790 -0.196 RESID 93 (E): CB 29.448 29.448 30.338 -0.890 RESID 93 (E): H 8.408 8.408 8.466 -0.058 RESID 94 (K): N 120.821 120.821 120.963 -0.142 RESID 94 (K): HA 4.198 4.198 4.107 0.091 RESID 94 (K): CA 56.035 56.035 57.613 -1.578 RESID 94 (K): CB 32.172 32.172 32.409 -0.237 RESID 94 (K): H 8.148 8.148 8.158 -0.010 RESID 95 (F): N 120.657 120.657 115.656 5.001 RESID 95 (F): HA 4.562 4.562 4.720 -0.158 RESID 95 (F): CA 57.341 57.341 56.138 1.203 RESID 95 (F): CB 38.844 38.844 40.547 -1.702 RESID 95 (F): H 8.172 8.172 6.847 1.325 RESID 96 (Q): N 121.865 121.865 120.145 1.720 RESID 96 (Q): HA 4.283 4.283 4.491 -0.208 RESID 96 (Q): CA 55.430 55.430 55.085 0.345 RESID 96 (Q): CB 28.936 28.936 29.968 -1.032 RESID 96 (Q): H 8.256 8.256 8.701 -0.445 RESID 97 (G): N 109.195 109.195 108.775 0.420 RESID 97 (G): H 7.926 7.926 8.423 -0.497 RESID 98 (K): N 120.394 120.394 120.027 0.367 RESID 98 (K): HA 4.302 4.302 4.352 -0.050 RESID 98 (K): CA 55.640 55.640 55.892 -0.252 RESID 98 (K): CB 32.448 32.448 32.822 -0.374 RESID 98 (K): H 8.145 8.145 8.389 -0.244 N HA C CA CB H RESID 64 (C): -1.407 -0.113 ----- -0.376 -1.823 -0.172 RESID 65 (S): -0.352 -0.161 ----- -0.284 -0.806 0.040 RESID 66 (L): -1.633 -0.472 ----- 0.477 -0.970 -0.506 RESID 67 (P): ----- -0.180 ----- -0.043 -0.693 ----- RESID 68 (E): 3.098 0.057 ----- 0.438 0.188 0.235 RESID 69 (G): 0.914 ----- ----- -1.104 ----- 0.045 RESID 70 (V): 0.340 -0.092 ----- -1.340 -1.155 0.139 RESID 71 (D): 0.404 -0.263 ----- 0.627 0.031 0.268 RESID 72 (Q): 1.252 -0.104 ----- -0.843 -0.972 0.007 RESID 73 (E): 0.131 -0.043 ----- -1.023 -0.949 0.124 RESID 74 (V): 1.438 -0.550 ----- -0.043 -0.506 0.042 RESID 75 (F): -2.861 -0.461 ----- -0.999 0.365 -0.377 RESID 76 (K): -3.856 -0.348 ----- -0.816 0.327 -0.775 RESID 77 (Q): -1.466 -0.073 ----- -1.722 -0.795 -0.093 RESID 78 (L): -1.512 -0.094 ----- -0.845 -1.670 -0.228 RESID 79 (P): ----- -0.035 ----- -0.547 -0.511 ----- RESID 80 (V): -0.144 -0.060 ----- -0.141 -0.313 0.107 RESID 81 (D): -2.045 -0.030 ----- -2.412 -1.907 -0.020 RESID 82 (I): 2.908 0.053 ----- 0.670 -0.256 -0.238 RESID 83 (Q): -0.130 -0.207 ----- -0.196 -1.416 0.106 RESID 84 (E): -2.680 -0.140 ----- -0.275 -0.092 -0.375 RESID 85 (E): 0.598 -0.141 ----- -0.322 -0.117 0.252 RESID 86 (I): 0.936 -0.107 ----- -1.162 -0.288 0.245 RESID 87 (L): 0.229 -0.293 ----- -0.079 -0.126 0.516 RESID 88 (S): -0.912 -0.006 ----- -0.148 -0.592 0.364 RESID 89 (G): 1.086 ----- ----- 0.540 ----- 0.396 RESID 90 (K): -0.739 -0.366 ----- 1.080 -0.853 0.481 RESID 91 (S): 2.833 0.244 ----- -0.863 0.964 -0.231 RESID 92 (R): 2.536 -0.004 ----- 0.524 ----- 0.537 RESID 93 (E): -2.259 -0.118 ----- -0.196 -0.890 -0.058 RESID 94 (K): -0.142 0.091 ----- -1.578 -0.237 -0.010 RESID 95 (F): 5.001 -0.158 ----- 1.203 -1.702 1.325 RESID 96 (Q): 1.720 -0.208 ----- 0.345 -1.032 -0.445 RESID 97 (G): 0.420 ----- ----- ----- ----- -0.497 RESID 98 (K): 0.367 -0.050 ----- -0.252 -0.374 -0.244 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 34 Average Difference: -0.078 +/- 1.907 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 37 Average Difference: 0.096 +/- 0.226 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: 0.862 ppm Count: 35 Average Difference: 0.341 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 32 Average Difference: 0.633 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 34 Average Difference: -0.024 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 123.815 -1.534 RESID 63 (L): HA 4.228 4.228 4.693 -0.465 RESID 63 (L): CA 55.193 55.193 55.453 -0.260 RESID 63 (L): CB 41.424 41.424 42.148 -0.724 RESID 63 (L): H 8.343 8.343 8.564 -0.221 RESID 64 (C): N 118.360 118.360 119.361 -1.001 RESID 64 (C): HA 4.466 4.466 4.580 -0.114 RESID 64 (C): CA 57.689 57.689 58.614 -0.925 RESID 64 (C): CB 27.515 27.515 29.566 -2.051 RESID 64 (C): H 8.245 8.245 8.335 -0.090 RESID 65 (S): N 117.570 117.570 117.922 -0.352 RESID 65 (S): HA 4.464 4.464 4.644 -0.180 RESID 65 (S): CA 57.666 57.666 57.876 -0.209 RESID 65 (S): CB 63.162 63.162 63.831 -0.669 RESID 65 (S): H 8.163 8.163 8.075 0.088 RESID 66 (L): N 123.618 123.618 125.655 -2.037 RESID 66 (L): HA 4.268 4.268 4.666 -0.398 RESID 66 (L): CA 52.160 52.160 52.125 0.035 RESID 66 (L): CB 41.303 41.303 41.995 -0.692 RESID 66 (L): H 7.932 7.932 8.336 -0.404 RESID 67 (P): HA 4.323 4.323 4.572 -0.249 RESID 67 (P): CA 61.991 61.991 62.184 -0.193 RESID 67 (P): CB 31.374 31.374 32.323 -0.949 RESID 68 (E): N 121.685 121.685 117.934 3.751 RESID 68 (E): HA 3.999 3.999 4.031 -0.032 RESID 68 (E): CA 57.134 57.134 57.023 0.111 RESID 68 (E): CB 29.156 29.156 29.396 -0.240 RESID 68 (E): H 8.491 8.491 8.446 0.045 RESID 69 (G): N 111.116 111.116 110.924 0.192 RESID 69 (G): CA 44.602 44.602 45.649 -1.047 RESID 69 (G): H 8.648 8.648 8.721 -0.073 RESID 70 (V): N 118.359 118.359 119.613 -1.254 RESID 70 (V): HA 3.900 3.900 4.041 -0.141 RESID 70 (V): CA 61.496 61.496 62.419 -0.923 RESID 70 (V): CB 32.197 32.197 33.039 -0.843 RESID 70 (V): H 7.226 7.226 7.377 -0.151 RESID 71 (D): N 127.269 127.269 127.618 -0.349 RESID 71 (D): HA 4.517 4.517 4.770 -0.253 RESID 71 (D): CA 53.326 53.326 53.039 0.287 RESID 71 (D): CB 41.541 41.541 42.087 -0.546 RESID 71 (D): H 8.683 8.683 8.393 0.290 RESID 72 (Q): N 127.038 127.038 125.498 1.540 RESID 72 (Q): HA 3.818 3.818 3.926 -0.108 RESID 72 (Q): CA 58.673 58.673 59.562 -0.889 RESID 72 (Q): CB 27.944 27.944 28.878 -0.934 RESID 72 (Q): H 8.957 8.957 8.994 -0.037 RESID 73 (E): N 118.406 118.406 118.578 -0.172 RESID 73 (E): HA 4.023 4.023 4.045 -0.022 RESID 73 (E): CA 58.188 58.188 59.379 -1.191 RESID 73 (E): CB 28.424 28.424 29.511 -1.087 RESID 73 (E): H 8.230 8.230 8.153 0.077 RESID 74 (V): N 119.834 119.834 119.194 0.640 RESID 74 (V): HA 3.285 3.285 3.721 -0.436 RESID 74 (V): CA 65.383 65.383 65.682 -0.299 RESID 74 (V): CB 31.144 31.144 31.838 -0.694 RESID 74 (V): H 7.736 7.736 8.132 -0.396 RESID 75 (F): N 118.185 118.185 120.436 -2.251 RESID 75 (F): HA 3.654 3.654 4.160 -0.506 RESID 75 (F): CA 61.232 61.232 62.141 -0.909 RESID 75 (F): CB 39.626 39.626 39.469 0.157 RESID 75 (F): H 8.224 8.224 8.488 -0.264 RESID 76 (K): N 113.494 113.494 116.991 -3.497 RESID 76 (K): HA 3.795 3.795 4.138 -0.343 RESID 76 (K): CA 57.652 57.652 58.602 -0.950 RESID 76 (K): CB 31.976 31.976 31.549 0.427 RESID 76 (K): H 7.628 7.628 8.532 -0.904 RESID 77 (Q): N 115.735 115.735 117.156 -1.421 RESID 77 (Q): HA 4.198 4.198 4.263 -0.065 RESID 77 (Q): CA 54.467 54.467 56.062 -1.595 RESID 77 (Q): CB 28.671 28.671 29.319 -0.648 RESID 77 (Q): H 7.471 7.471 7.601 -0.130 RESID 78 (L): N 119.615 119.615 121.806 -2.191 RESID 78 (L): HA 4.302 4.302 4.524 -0.222 RESID 78 (L): CA 51.933 51.933 51.911 0.022 RESID 78 (L): CB 40.173 40.173 41.723 -1.550 RESID 78 (L): H 7.083 7.083 7.505 -0.422 RESID 79 (P): HA 4.468 4.468 4.499 -0.031 RESID 79 (P): CA 61.505 61.505 61.880 -0.376 RESID 79 (P): CB 31.956 31.956 32.619 -0.663 RESID 80 (V): N 122.107 122.107 121.654 0.453 RESID 80 (V): HA 3.708 3.708 3.727 -0.019 RESID 80 (V): CA 65.081 65.081 65.132 -0.051 RESID 80 (V): CB 31.171 31.171 31.590 -0.419 RESID 80 (V): H 8.659 8.659 8.563 0.096 RESID 81 (D): N 117.312 117.312 118.543 -1.231 RESID 81 (D): HA 4.354 4.354 4.375 -0.021 RESID 81 (D): CA 55.818 55.818 57.541 -1.723 RESID 81 (D): CB 38.532 38.532 40.077 -1.545 RESID 81 (D): H 8.691 8.691 8.793 -0.102 RESID 82 (I): N 121.282 121.282 120.248 1.034 RESID 82 (I): HA 3.835 3.835 3.851 -0.016 RESID 82 (I): CA 63.134 63.134 62.572 0.562 RESID 82 (I): CB 36.622 36.622 37.277 -0.655 RESID 82 (I): H 7.116 7.116 7.376 -0.260 RESID 83 (Q): N 119.414 119.414 119.560 -0.146 RESID 83 (Q): HA 3.582 3.582 3.611 -0.029 RESID 83 (Q): CA 59.313 59.313 59.744 -0.431 RESID 83 (Q): CB 27.308 27.308 28.467 -1.159 RESID 83 (Q): H 8.039 8.039 8.154 -0.115 RESID 84 (E): N 115.831 115.831 118.108 -2.277 RESID 84 (E): HA 3.947 3.947 4.072 -0.125 RESID 84 (E): CA 58.820 58.820 59.268 -0.448 RESID 84 (E): CB 28.961 28.961 28.731 0.230 RESID 84 (E): H 8.249 8.249 8.302 -0.053 RESID 85 (E): N 121.288 121.288 120.513 0.775 RESID 85 (E): HA 4.001 4.001 4.095 -0.094 RESID 85 (E): CA 58.775 58.775 59.099 -0.324 RESID 85 (E): CB 29.684 29.684 29.810 -0.126 RESID 85 (E): H 7.589 7.589 7.334 0.255 RESID 86 (I): N 120.118 120.118 119.366 0.752 RESID 86 (I): HA 3.779 3.779 3.926 -0.147 RESID 86 (I): CA 63.695 63.695 64.637 -0.942 RESID 86 (I): CB 37.723 37.723 38.211 -0.488 RESID 86 (I): H 8.152 8.152 8.574 -0.422 RESID 87 (L): N 118.574 118.574 120.207 -1.633 RESID 87 (L): HA 4.073 4.073 4.200 -0.127 RESID 87 (L): CA 56.500 56.500 57.165 -0.665 RESID 87 (L): CB 41.299 41.299 41.285 0.014 RESID 87 (L): H 8.266 8.266 8.081 0.185 RESID 88 (S): N 112.968 112.968 112.821 0.147 RESID 88 (S): HA 4.402 4.402 4.319 0.083 RESID 88 (S): CA 59.317 59.317 60.324 -1.007 RESID 88 (S): CB 63.412 63.412 63.801 -0.389 RESID 88 (S): H 8.081 8.081 7.733 0.348 RESID 89 (G): N 110.018 110.018 108.212 1.806 RESID 89 (G): CA 45.607 45.607 45.182 0.425 RESID 89 (G): H 8.005 8.005 7.631 0.374 RESID 90 (K): N 119.834 119.834 119.535 0.299 RESID 90 (K): HA 4.317 4.317 4.534 -0.217 RESID 90 (K): CA 55.959 55.959 54.876 1.083 RESID 90 (K): CB 32.554 32.554 33.961 -1.407 RESID 90 (K): H 8.008 8.008 7.327 0.681 RESID 91 (S): N 115.231 115.231 113.550 1.681 RESID 91 (S): HA 4.357 4.357 4.140 0.217 RESID 91 (S): CA 58.171 58.171 59.117 -0.946 RESID 91 (S): CB 63.087 63.087 61.962 1.125 RESID 91 (S): H 8.179 8.179 8.716 -0.537 RESID 92 (R): N 122.647 122.647 120.735 1.912 RESID 92 (R): HA 4.275 4.275 4.368 -0.093 RESID 92 (R): CA 55.985 55.985 55.276 0.709 RESID 92 (R): H 8.383 8.383 8.179 0.204 RESID 93 (E): N 120.781 120.781 122.234 -1.453 RESID 93 (E): HA 4.055 4.055 4.255 -0.200 RESID 93 (E): CA 56.594 56.594 56.630 -0.036 RESID 93 (E): CB 29.448 29.448 29.917 -0.469 RESID 93 (E): H 8.408 8.408 8.271 0.137 RESID 94 (K): N 120.821 120.821 120.873 -0.052 RESID 94 (K): HA 4.198 4.198 4.158 0.040 RESID 94 (K): CA 56.035 56.035 57.512 -1.477 RESID 94 (K): CB 32.172 32.172 32.428 -0.256 RESID 94 (K): H 8.148 8.148 8.017 0.131 RESID 95 (F): N 120.657 120.657 116.532 4.125 RESID 95 (F): HA 4.562 4.562 4.714 -0.152 RESID 95 (F): CA 57.341 57.341 56.939 0.402 RESID 95 (F): CB 38.844 38.844 40.121 -1.277 RESID 95 (F): H 8.172 8.172 7.240 0.932 RESID 96 (Q): N 121.865 121.865 118.433 3.432 RESID 96 (Q): HA 4.283 4.283 4.567 -0.284 RESID 96 (Q): CA 55.430 55.430 54.450 0.980 RESID 96 (Q): CB 28.936 28.936 32.033 -3.097 RESID 96 (Q): H 8.256 8.256 8.492 -0.236 RESID 97 (G): N 109.195 109.195 109.009 0.186 RESID 97 (G): H 7.926 7.926 8.650 -0.724 RESID 98 (K): N 120.394 120.394 126.925 -6.531 RESID 98 (K): HA 4.302 4.302 4.226 0.076 RESID 98 (K): CA 55.640 55.640 56.831 -1.191 RESID 98 (K): CB 32.448 32.448 32.330 0.118 RESID 98 (K): H 8.145 8.145 8.766 -0.621 N HA C CA CB H RESID 64 (C): -1.001 -0.114 ----- -0.925 -2.051 -0.090 RESID 65 (S): -0.352 -0.180 ----- -0.209 -0.669 0.088 RESID 66 (L): -2.037 -0.398 ----- 0.035 -0.692 -0.404 RESID 67 (P): ----- -0.249 ----- -0.193 -0.949 ----- RESID 68 (E): 3.751 -0.032 ----- 0.111 -0.240 0.045 RESID 69 (G): 0.192 ----- ----- -1.047 ----- -0.073 RESID 70 (V): -1.254 -0.141 ----- -0.923 -0.843 -0.151 RESID 71 (D): -0.349 -0.253 ----- 0.287 -0.546 0.290 RESID 72 (Q): 1.540 -0.108 ----- -0.889 -0.934 -0.037 RESID 73 (E): -0.172 -0.022 ----- -1.191 -1.087 0.077 RESID 74 (V): 0.640 -0.436 ----- -0.299 -0.694 -0.396 RESID 75 (F): -2.251 -0.506 ----- -0.909 0.157 -0.264 RESID 76 (K): -3.497 -0.343 ----- -0.950 0.427 -0.904 RESID 77 (Q): -1.421 -0.065 ----- -1.595 -0.648 -0.130 RESID 78 (L): -2.191 -0.222 ----- 0.022 -1.550 -0.422 RESID 79 (P): ----- -0.031 ----- -0.376 -0.663 ----- RESID 80 (V): 0.453 -0.019 ----- -0.051 -0.419 0.096 RESID 81 (D): -1.231 -0.021 ----- -1.723 -1.545 -0.102 RESID 82 (I): 1.034 -0.016 ----- 0.562 -0.655 -0.260 RESID 83 (Q): -0.146 -0.029 ----- -0.431 -1.159 -0.115 RESID 84 (E): -2.277 -0.125 ----- -0.448 0.230 -0.053 RESID 85 (E): 0.775 -0.094 ----- -0.324 -0.126 0.255 RESID 86 (I): 0.752 -0.147 ----- -0.942 -0.488 -0.422 RESID 87 (L): -1.633 -0.127 ----- -0.665 0.014 0.185 RESID 88 (S): 0.147 0.083 ----- -1.007 -0.389 0.348 RESID 89 (G): 1.806 ----- ----- 0.425 ----- 0.374 RESID 90 (K): 0.299 -0.217 ----- 1.083 -1.407 0.681 RESID 91 (S): 1.681 0.217 ----- -0.946 1.125 -0.537 RESID 92 (R): 1.912 -0.093 ----- 0.709 ----- 0.204 RESID 93 (E): -1.453 -0.200 ----- -0.036 -0.469 0.137 RESID 94 (K): -0.052 0.040 ----- -1.477 -0.256 0.131 RESID 95 (F): 4.125 -0.152 ----- 0.402 -1.277 0.932 RESID 96 (Q): 3.432 -0.284 ----- 0.980 -3.097 -0.236 RESID 97 (G): 0.186 ----- ----- ----- ----- -0.724 RESID 98 (K): -6.531 0.076 ----- -1.191 0.118 -0.621 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 34 Average Difference: 0.196 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 37 Average Difference: 0.089 +/- 0.223 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: 0.817 ppm Count: 35 Average Difference: 0.411 +/- 0.716 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 32 Average Difference: 0.672 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 34 Average Difference: 0.068 +/- 0.379 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.889 0.392 RESID 63 (L): HA 4.228 4.228 4.599 -0.371 RESID 63 (L): CA 55.193 55.193 53.432 1.761 RESID 63 (L): CB 41.424 41.424 42.128 -0.704 RESID 63 (L): H 8.343 8.343 8.032 0.311 RESID 64 (C): N 118.360 118.360 121.662 -3.302 RESID 64 (C): HA 4.466 4.466 4.559 -0.093 RESID 64 (C): CA 57.689 57.689 58.658 -0.969 RESID 64 (C): CB 27.515 27.515 29.447 -1.932 RESID 64 (C): H 8.245 8.245 8.545 -0.300 RESID 65 (S): N 117.570 117.570 117.807 -0.237 RESID 65 (S): HA 4.464 4.464 4.686 -0.222 RESID 65 (S): CA 57.666 57.666 58.173 -0.507 RESID 65 (S): CB 63.162 63.162 63.327 -0.165 RESID 65 (S): H 8.163 8.163 7.886 0.277 RESID 66 (L): N 123.618 123.618 125.387 -1.769 RESID 66 (L): HA 4.268 4.268 4.633 -0.365 RESID 66 (L): CA 52.160 52.160 52.147 0.013 RESID 66 (L): CB 41.303 41.303 42.621 -1.318 RESID 66 (L): H 7.932 7.932 8.260 -0.328 RESID 67 (P): HA 4.323 4.323 4.594 -0.271 RESID 67 (P): CA 61.991 61.991 62.198 -0.207 RESID 67 (P): CB 31.374 31.374 32.368 -0.994 RESID 68 (E): N 121.685 121.685 117.876 3.809 RESID 68 (E): HA 3.999 3.999 3.999 -0.000 RESID 68 (E): CA 57.134 57.134 56.909 0.225 RESID 68 (E): CB 29.156 29.156 29.314 -0.158 RESID 68 (E): H 8.491 8.491 8.432 0.059 RESID 69 (G): N 111.116 111.116 110.813 0.303 RESID 69 (G): CA 44.602 44.602 45.694 -1.092 RESID 69 (G): H 8.648 8.648 8.653 -0.005 RESID 70 (V): N 118.359 118.359 118.958 -0.599 RESID 70 (V): HA 3.900 3.900 4.053 -0.153 RESID 70 (V): CA 61.496 61.496 62.986 -1.490 RESID 70 (V): CB 32.197 32.197 33.294 -1.097 RESID 70 (V): H 7.226 7.226 7.298 -0.072 RESID 71 (D): N 127.269 127.269 127.451 -0.182 RESID 71 (D): HA 4.517 4.517 4.807 -0.290 RESID 71 (D): CA 53.326 53.326 52.759 0.567 RESID 71 (D): CB 41.541 41.541 41.789 -0.248 RESID 71 (D): H 8.683 8.683 8.436 0.247 RESID 72 (Q): N 127.038 127.038 125.763 1.275 RESID 72 (Q): HA 3.818 3.818 3.941 -0.123 RESID 72 (Q): CA 58.673 58.673 59.466 -0.793 RESID 72 (Q): CB 27.944 27.944 28.925 -0.981 RESID 72 (Q): H 8.957 8.957 8.969 -0.012 RESID 73 (E): N 118.406 118.406 118.656 -0.250 RESID 73 (E): HA 4.023 4.023 4.039 -0.016 RESID 73 (E): CA 58.188 58.188 59.409 -1.221 RESID 73 (E): CB 28.424 28.424 29.406 -0.982 RESID 73 (E): H 8.230 8.230 8.105 0.125 RESID 74 (V): N 119.834 119.834 118.800 1.034 RESID 74 (V): HA 3.285 3.285 3.784 -0.499 RESID 74 (V): CA 65.383 65.383 65.704 -0.321 RESID 74 (V): CB 31.144 31.144 31.750 -0.606 RESID 74 (V): H 7.736 7.736 7.439 0.297 RESID 75 (F): N 118.185 118.185 120.644 -2.459 RESID 75 (F): HA 3.654 3.654 4.107 -0.453 RESID 75 (F): CA 61.232 61.232 62.145 -0.913 RESID 75 (F): CB 39.626 39.626 39.367 0.259 RESID 75 (F): H 8.224 8.224 8.453 -0.229 RESID 76 (K): N 113.494 113.494 117.228 -3.734 RESID 76 (K): HA 3.795 3.795 4.129 -0.334 RESID 76 (K): CA 57.652 57.652 58.489 -0.837 RESID 76 (K): CB 31.976 31.976 31.595 0.381 RESID 76 (K): H 7.628 7.628 8.520 -0.892 RESID 77 (Q): N 115.735 115.735 117.748 -2.013 RESID 77 (Q): HA 4.198 4.198 4.269 -0.071 RESID 77 (Q): CA 54.467 54.467 56.413 -1.946 RESID 77 (Q): CB 28.671 28.671 29.574 -0.903 RESID 77 (Q): H 7.471 7.471 7.452 0.019 RESID 78 (L): N 119.615 119.615 121.212 -1.597 RESID 78 (L): HA 4.302 4.302 4.365 -0.063 RESID 78 (L): CA 51.933 51.933 52.942 -1.009 RESID 78 (L): CB 40.173 40.173 41.811 -1.638 RESID 78 (L): H 7.083 7.083 7.338 -0.255 RESID 79 (P): HA 4.468 4.468 4.544 -0.076 RESID 79 (P): CA 61.505 61.505 62.205 -0.699 RESID 79 (P): CB 31.956 31.956 32.631 -0.675 RESID 80 (V): N 122.107 122.107 120.666 1.441 RESID 80 (V): HA 3.708 3.708 3.668 0.040 RESID 80 (V): CA 65.081 65.081 65.593 -0.512 RESID 80 (V): CB 31.171 31.171 32.082 -0.911 RESID 80 (V): H 8.659 8.659 8.478 0.181 RESID 81 (D): N 117.312 117.312 119.146 -1.834 RESID 81 (D): HA 4.354 4.354 4.379 -0.025 RESID 81 (D): CA 55.818 55.818 57.572 -1.754 RESID 81 (D): CB 38.532 38.532 40.224 -1.692 RESID 81 (D): H 8.691 8.691 8.756 -0.065 RESID 82 (I): N 121.282 121.282 119.357 1.925 RESID 82 (I): HA 3.835 3.835 3.908 -0.073 RESID 82 (I): CA 63.134 63.134 61.725 1.409 RESID 82 (I): CB 36.622 36.622 36.973 -0.351 RESID 82 (I): H 7.116 7.116 7.402 -0.286 RESID 83 (Q): N 119.414 119.414 120.069 -0.655 RESID 83 (Q): HA 3.582 3.582 3.681 -0.099 RESID 83 (Q): CA 59.313 59.313 59.788 -0.475 RESID 83 (Q): CB 27.308 27.308 28.729 -1.421 RESID 83 (Q): H 8.039 8.039 7.937 0.102 RESID 84 (E): N 115.831 115.831 119.112 -3.281 RESID 84 (E): HA 3.947 3.947 4.039 -0.092 RESID 84 (E): CA 58.820 58.820 59.432 -0.612 RESID 84 (E): CB 28.961 28.961 28.814 0.147 RESID 84 (E): H 8.249 8.249 8.553 -0.304 RESID 85 (E): N 121.288 121.288 120.312 0.976 RESID 85 (E): HA 4.001 4.001 4.088 -0.087 RESID 85 (E): CA 58.775 58.775 59.070 -0.295 RESID 85 (E): CB 29.684 29.684 29.697 -0.013 RESID 85 (E): H 7.589 7.589 7.535 0.054 RESID 86 (I): N 120.118 120.118 119.890 0.228 RESID 86 (I): HA 3.779 3.779 3.883 -0.104 RESID 86 (I): CA 63.695 63.695 65.050 -1.355 RESID 86 (I): CB 37.723 37.723 38.233 -0.510 RESID 86 (I): H 8.152 8.152 7.844 0.308 RESID 87 (L): N 118.574 118.574 120.722 -2.148 RESID 87 (L): HA 4.073 4.073 4.196 -0.123 RESID 87 (L): CA 56.500 56.500 57.366 -0.866 RESID 87 (L): CB 41.299 41.299 40.821 0.478 RESID 87 (L): H 8.266 8.266 8.621 -0.355 RESID 88 (S): N 112.968 112.968 111.858 1.110 RESID 88 (S): HA 4.402 4.402 4.343 0.059 RESID 88 (S): CA 59.317 59.317 60.266 -0.949 RESID 88 (S): CB 63.412 63.412 63.922 -0.510 RESID 88 (S): H 8.081 8.081 7.875 0.206 RESID 89 (G): N 110.018 110.018 108.537 1.481 RESID 89 (G): CA 45.607 45.607 45.458 0.149 RESID 89 (G): H 8.005 8.005 8.111 -0.106 RESID 90 (K): N 119.834 119.834 118.809 1.025 RESID 90 (K): HA 4.317 4.317 4.640 -0.323 RESID 90 (K): CA 55.959 55.959 54.664 1.295 RESID 90 (K): CB 32.554 32.554 33.735 -1.181 RESID 90 (K): H 8.008 8.008 7.392 0.616 RESID 91 (S): N 115.231 115.231 113.220 2.011 RESID 91 (S): HA 4.357 4.357 4.107 0.250 RESID 91 (S): CA 58.171 58.171 59.342 -1.171 RESID 91 (S): CB 63.087 63.087 61.969 1.118 RESID 91 (S): H 8.179 8.179 8.673 -0.494 RESID 92 (R): N 122.647 122.647 121.428 1.219 RESID 92 (R): HA 4.275 4.275 4.337 -0.062 RESID 92 (R): CA 55.985 55.985 55.173 0.812 RESID 92 (R): H 8.383 8.383 8.120 0.263 RESID 93 (E): N 120.781 120.781 120.700 0.081 RESID 93 (E): HA 4.055 4.055 4.256 -0.201 RESID 93 (E): CA 56.594 56.594 56.452 0.142 RESID 93 (E): CB 29.448 29.448 29.899 -0.451 RESID 93 (E): H 8.408 8.408 8.191 0.217 RESID 94 (K): N 120.821 120.821 120.463 0.358 RESID 94 (K): HA 4.198 4.198 4.101 0.097 RESID 94 (K): CA 56.035 56.035 57.637 -1.602 RESID 94 (K): CB 32.172 32.172 32.590 -0.418 RESID 94 (K): H 8.148 8.148 8.305 -0.157 RESID 95 (F): N 120.657 120.657 115.412 5.245 RESID 95 (F): HA 4.562 4.562 4.819 -0.257 RESID 95 (F): CA 57.341 57.341 56.182 1.159 RESID 95 (F): CB 38.844 38.844 40.078 -1.234 RESID 95 (F): H 8.172 8.172 6.909 1.263 RESID 96 (Q): N 121.865 121.865 118.458 3.407 RESID 96 (Q): HA 4.283 4.283 4.566 -0.283 RESID 96 (Q): CA 55.430 55.430 54.258 1.172 RESID 96 (Q): CB 28.936 28.936 30.947 -2.011 RESID 96 (Q): H 8.256 8.256 8.539 -0.283 RESID 97 (G): N 109.195 109.195 109.324 -0.129 RESID 97 (G): H 7.926 7.926 8.657 -0.731 RESID 98 (K): N 120.394 120.394 127.375 -6.981 RESID 98 (K): HA 4.302 4.302 4.153 0.149 RESID 98 (K): CA 55.640 55.640 56.689 -1.049 RESID 98 (K): CB 32.448 32.448 31.981 0.467 RESID 98 (K): H 8.145 8.145 8.441 -0.296 N HA C CA CB H RESID 64 (C): -3.302 -0.093 ----- -0.969 -1.932 -0.300 RESID 65 (S): -0.237 -0.222 ----- -0.507 -0.165 0.277 RESID 66 (L): -1.769 -0.365 ----- 0.013 -1.318 -0.328 RESID 67 (P): ----- -0.271 ----- -0.207 -0.994 ----- RESID 68 (E): 3.809 -0.000 ----- 0.225 -0.158 0.059 RESID 69 (G): 0.303 ----- ----- -1.092 ----- -0.005 RESID 70 (V): -0.599 -0.153 ----- -1.490 -1.097 -0.072 RESID 71 (D): -0.182 -0.290 ----- 0.567 -0.248 0.247 RESID 72 (Q): 1.275 -0.123 ----- -0.793 -0.981 -0.012 RESID 73 (E): -0.250 -0.016 ----- -1.221 -0.982 0.125 RESID 74 (V): 1.034 -0.499 ----- -0.321 -0.606 0.297 RESID 75 (F): -2.459 -0.453 ----- -0.913 0.259 -0.229 RESID 76 (K): -3.734 -0.334 ----- -0.837 0.381 -0.892 RESID 77 (Q): -2.013 -0.071 ----- -1.946 -0.903 0.019 RESID 78 (L): -1.597 -0.063 ----- -1.009 -1.638 -0.255 RESID 79 (P): ----- -0.076 ----- -0.699 -0.675 ----- RESID 80 (V): 1.441 0.040 ----- -0.512 -0.911 0.181 RESID 81 (D): -1.834 -0.025 ----- -1.754 -1.692 -0.065 RESID 82 (I): 1.925 -0.073 ----- 1.409 -0.351 -0.286 RESID 83 (Q): -0.655 -0.099 ----- -0.475 -1.421 0.102 RESID 84 (E): -3.281 -0.092 ----- -0.612 0.147 -0.304 RESID 85 (E): 0.976 -0.087 ----- -0.295 -0.013 0.054 RESID 86 (I): 0.228 -0.104 ----- -1.355 -0.510 0.308 RESID 87 (L): -2.148 -0.123 ----- -0.866 0.478 -0.355 RESID 88 (S): 1.110 0.059 ----- -0.949 -0.510 0.206 RESID 89 (G): 1.481 ----- ----- 0.149 ----- -0.106 RESID 90 (K): 1.025 -0.323 ----- 1.295 -1.181 0.616 RESID 91 (S): 2.011 0.250 ----- -1.171 1.118 -0.494 RESID 92 (R): 1.219 -0.062 ----- 0.812 ----- 0.263 RESID 93 (E): 0.081 -0.201 ----- 0.142 -0.451 0.217 RESID 94 (K): 0.358 0.097 ----- -1.602 -0.418 -0.157 RESID 95 (F): 5.245 -0.257 ----- 1.159 -1.234 1.263 RESID 96 (Q): 3.407 -0.283 ----- 1.172 -2.011 -0.283 RESID 97 (G): -0.129 ----- ----- ----- ----- -0.731 RESID 98 (K): -6.981 0.149 ----- -1.049 0.467 -0.296 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 34 Average Difference: 0.113 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 37 Average Difference: 0.088 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 35 Average Difference: 0.398 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 32 Average Difference: 0.633 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 34 Average Difference: 0.018 +/- 0.389 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 119.519 2.762 RESID 63 (L): HA 4.228 4.228 4.418 -0.190 RESID 63 (L): CA 55.193 55.193 54.595 0.598 RESID 63 (L): CB 41.424 41.424 40.071 1.353 RESID 63 (L): H 8.343 8.343 8.450 -0.107 RESID 64 (C): N 118.360 118.360 119.030 -0.670 RESID 64 (C): HA 4.466 4.466 4.361 0.105 RESID 64 (C): CA 57.689 57.689 59.813 -2.124 RESID 64 (C): CB 27.515 27.515 29.127 -1.612 RESID 64 (C): H 8.245 8.245 7.741 0.504 RESID 65 (S): N 117.570 117.570 117.099 0.471 RESID 65 (S): HA 4.464 4.464 4.669 -0.205 RESID 65 (S): CA 57.666 57.666 57.572 0.094 RESID 65 (S): CB 63.162 63.162 62.775 0.387 RESID 65 (S): H 8.163 8.163 8.239 -0.076 RESID 66 (L): N 123.618 123.618 125.966 -2.348 RESID 66 (L): HA 4.268 4.268 4.613 -0.345 RESID 66 (L): CA 52.160 52.160 52.114 0.047 RESID 66 (L): CB 41.303 41.303 42.420 -1.117 RESID 66 (L): H 7.932 7.932 8.165 -0.233 RESID 67 (P): HA 4.323 4.323 4.513 -0.190 RESID 67 (P): CA 61.991 61.991 62.166 -0.175 RESID 67 (P): CB 31.374 31.374 32.243 -0.869 RESID 68 (E): N 121.685 121.685 118.755 2.930 RESID 68 (E): HA 3.999 3.999 3.997 0.002 RESID 68 (E): CA 57.134 57.134 56.794 0.340 RESID 68 (E): CB 29.156 29.156 29.102 0.055 RESID 68 (E): H 8.491 8.491 8.439 0.052 RESID 69 (G): N 111.116 111.116 110.466 0.650 RESID 69 (G): CA 44.602 44.602 45.663 -1.061 RESID 69 (G): H 8.648 8.648 8.644 0.004 RESID 70 (V): N 118.359 118.359 118.044 0.315 RESID 70 (V): HA 3.900 3.900 3.971 -0.071 RESID 70 (V): CA 61.496 61.496 62.862 -1.367 RESID 70 (V): CB 32.197 32.197 33.257 -1.060 RESID 70 (V): H 7.226 7.226 7.155 0.071 RESID 71 (D): N 127.269 127.269 127.256 0.013 RESID 71 (D): HA 4.517 4.517 4.742 -0.225 RESID 71 (D): CA 53.326 53.326 53.158 0.168 RESID 71 (D): CB 41.541 41.541 41.863 -0.322 RESID 71 (D): H 8.683 8.683 8.410 0.273 RESID 72 (Q): N 127.038 127.038 125.685 1.353 RESID 72 (Q): HA 3.818 3.818 3.918 -0.100 RESID 72 (Q): CA 58.673 58.673 59.308 -0.635 RESID 72 (Q): CB 27.944 27.944 28.842 -0.898 RESID 72 (Q): H 8.957 8.957 8.975 -0.018 RESID 73 (E): N 118.406 118.406 119.083 -0.677 RESID 73 (E): HA 4.023 4.023 4.032 -0.009 RESID 73 (E): CA 58.188 58.188 59.306 -1.118 RESID 73 (E): CB 28.424 28.424 29.415 -0.991 RESID 73 (E): H 8.230 8.230 8.122 0.108 RESID 74 (V): N 119.834 119.834 118.713 1.121 RESID 74 (V): HA 3.285 3.285 3.780 -0.495 RESID 74 (V): CA 65.383 65.383 66.025 -0.642 RESID 74 (V): CB 31.144 31.144 31.444 -0.300 RESID 74 (V): H 7.736 7.736 8.510 -0.774 RESID 75 (F): N 118.185 118.185 120.725 -2.540 RESID 75 (F): HA 3.654 3.654 4.125 -0.471 RESID 75 (F): CA 61.232 61.232 62.070 -0.838 RESID 75 (F): CB 39.626 39.626 39.322 0.304 RESID 75 (F): H 8.224 8.224 8.600 -0.376 RESID 76 (K): N 113.494 113.494 117.225 -3.731 RESID 76 (K): HA 3.795 3.795 4.130 -0.335 RESID 76 (K): CA 57.652 57.652 58.567 -0.915 RESID 76 (K): CB 31.976 31.976 31.606 0.370 RESID 76 (K): H 7.628 7.628 8.642 -1.014 RESID 77 (Q): N 115.735 115.735 117.315 -1.580 RESID 77 (Q): HA 4.198 4.198 4.246 -0.048 RESID 77 (Q): CA 54.467 54.467 56.139 -1.672 RESID 77 (Q): CB 28.671 28.671 29.453 -0.782 RESID 77 (Q): H 7.471 7.471 7.612 -0.141 RESID 78 (L): N 119.615 119.615 121.589 -1.974 RESID 78 (L): HA 4.302 4.302 4.538 -0.236 RESID 78 (L): CA 51.933 51.933 52.462 -0.528 RESID 78 (L): CB 40.173 40.173 41.716 -1.543 RESID 78 (L): H 7.083 7.083 7.385 -0.302 RESID 79 (P): HA 4.468 4.468 4.499 -0.031 RESID 79 (P): CA 61.505 61.505 62.027 -0.522 RESID 79 (P): CB 31.956 31.956 32.537 -0.581 RESID 80 (V): N 122.107 122.107 121.562 0.545 RESID 80 (V): HA 3.708 3.708 3.703 0.005 RESID 80 (V): CA 65.081 65.081 65.491 -0.410 RESID 80 (V): CB 31.171 31.171 31.685 -0.514 RESID 80 (V): H 8.659 8.659 8.556 0.103 RESID 81 (D): N 117.312 117.312 118.955 -1.643 RESID 81 (D): HA 4.354 4.354 4.382 -0.028 RESID 81 (D): CA 55.818 55.818 57.660 -1.841 RESID 81 (D): CB 38.532 38.532 40.101 -1.569 RESID 81 (D): H 8.691 8.691 8.750 -0.059 RESID 82 (I): N 121.282 121.282 119.256 2.026 RESID 82 (I): HA 3.835 3.835 3.941 -0.106 RESID 82 (I): CA 63.134 63.134 61.783 1.351 RESID 82 (I): CB 36.622 36.622 37.033 -0.411 RESID 82 (I): H 7.116 7.116 7.478 -0.362 RESID 83 (Q): N 119.414 119.414 120.015 -0.601 RESID 83 (Q): HA 3.582 3.582 3.691 -0.109 RESID 83 (Q): CA 59.313 59.313 59.697 -0.384 RESID 83 (Q): CB 27.308 27.308 28.709 -1.401 RESID 83 (Q): H 8.039 8.039 7.894 0.145 RESID 84 (E): N 115.831 115.831 119.059 -3.228 RESID 84 (E): HA 3.947 3.947 4.005 -0.058 RESID 84 (E): CA 58.820 58.820 59.543 -0.723 RESID 84 (E): CB 28.961 28.961 28.566 0.395 RESID 84 (E): H 8.249 8.249 8.625 -0.376 RESID 85 (E): N 121.288 121.288 120.414 0.874 RESID 85 (E): HA 4.001 4.001 4.086 -0.085 RESID 85 (E): CA 58.775 58.775 59.150 -0.375 RESID 85 (E): CB 29.684 29.684 29.698 -0.014 RESID 85 (E): H 7.589 7.589 7.534 0.055 RESID 86 (I): N 120.118 120.118 119.238 0.880 RESID 86 (I): HA 3.779 3.779 3.924 -0.145 RESID 86 (I): CA 63.695 63.695 64.800 -1.105 RESID 86 (I): CB 37.723 37.723 38.196 -0.473 RESID 86 (I): H 8.152 8.152 7.721 0.431 RESID 87 (L): N 118.574 118.574 120.066 -1.492 RESID 87 (L): HA 4.073 4.073 4.231 -0.158 RESID 87 (L): CA 56.500 56.500 56.907 -0.407 RESID 87 (L): CB 41.299 41.299 41.253 0.046 RESID 87 (L): H 8.266 8.266 8.220 0.046 RESID 88 (S): N 112.968 112.968 112.499 0.469 RESID 88 (S): HA 4.402 4.402 4.301 0.101 RESID 88 (S): CA 59.317 59.317 60.183 -0.866 RESID 88 (S): CB 63.412 63.412 63.790 -0.378 RESID 88 (S): H 8.081 8.081 8.016 0.065 RESID 89 (G): N 110.018 110.018 107.811 2.207 RESID 89 (G): CA 45.607 45.607 45.313 0.294 RESID 89 (G): H 8.005 8.005 7.518 0.487 RESID 90 (K): N 119.834 119.834 119.252 0.582 RESID 90 (K): HA 4.317 4.317 4.624 -0.307 RESID 90 (K): CA 55.959 55.959 54.923 1.036 RESID 90 (K): CB 32.554 32.554 34.243 -1.689 RESID 90 (K): H 8.008 8.008 7.419 0.589 RESID 91 (S): N 115.231 115.231 113.149 2.082 RESID 91 (S): HA 4.357 4.357 4.087 0.270 RESID 91 (S): CA 58.171 58.171 58.617 -0.446 RESID 91 (S): CB 63.087 63.087 61.835 1.252 RESID 91 (S): H 8.179 8.179 8.691 -0.512 RESID 92 (R): N 122.647 122.647 120.260 2.387 RESID 92 (R): HA 4.275 4.275 4.486 -0.211 RESID 92 (R): CA 55.985 55.985 55.227 0.758 RESID 92 (R): H 8.383 8.383 7.998 0.385 RESID 93 (E): N 120.781 120.781 122.953 -2.172 RESID 93 (E): HA 4.055 4.055 4.242 -0.187 RESID 93 (E): CA 56.594 56.594 55.150 1.444 RESID 93 (E): CB 29.448 29.448 31.729 -2.280 RESID 93 (E): H 8.408 8.408 8.241 0.167 RESID 94 (K): N 120.821 120.821 118.752 2.069 RESID 94 (K): HA 4.198 4.198 3.972 0.226 RESID 94 (K): CA 56.035 56.035 58.079 -2.044 RESID 94 (K): CB 32.172 32.172 31.556 0.616 RESID 94 (K): H 8.148 8.148 8.400 -0.252 RESID 95 (F): N 120.657 120.657 118.162 2.495 RESID 95 (F): HA 4.562 4.562 4.820 -0.258 RESID 95 (F): CA 57.341 57.341 56.562 0.779 RESID 95 (F): CB 38.844 38.844 39.583 -0.739 RESID 95 (F): H 8.172 8.172 7.558 0.614 RESID 96 (Q): N 121.865 121.865 120.459 1.406 RESID 96 (Q): HA 4.283 4.283 4.493 -0.210 RESID 96 (Q): CA 55.430 55.430 55.103 0.327 RESID 96 (Q): CB 28.936 28.936 30.053 -1.117 RESID 96 (Q): H 8.256 8.256 8.583 -0.327 RESID 97 (G): N 109.195 109.195 109.549 -0.354 RESID 97 (G): H 7.926 7.926 8.511 -0.585 RESID 98 (K): N 120.394 120.394 119.967 0.427 RESID 98 (K): HA 4.302 4.302 4.496 -0.194 RESID 98 (K): CA 55.640 55.640 56.080 -0.440 RESID 98 (K): CB 32.448 32.448 31.277 1.171 RESID 98 (K): H 8.145 8.145 8.593 -0.448 N HA C CA CB H RESID 64 (C): -0.670 0.105 ----- -2.124 -1.612 0.504 RESID 65 (S): 0.471 -0.205 ----- 0.094 0.387 -0.076 RESID 66 (L): -2.348 -0.345 ----- 0.047 -1.117 -0.233 RESID 67 (P): ----- -0.190 ----- -0.175 -0.869 ----- RESID 68 (E): 2.930 0.002 ----- 0.340 0.055 0.052 RESID 69 (G): 0.650 ----- ----- -1.061 ----- 0.004 RESID 70 (V): 0.315 -0.071 ----- -1.367 -1.060 0.071 RESID 71 (D): 0.013 -0.225 ----- 0.168 -0.322 0.273 RESID 72 (Q): 1.353 -0.100 ----- -0.635 -0.898 -0.018 RESID 73 (E): -0.677 -0.009 ----- -1.118 -0.991 0.108 RESID 74 (V): 1.121 -0.495 ----- -0.642 -0.300 -0.774 RESID 75 (F): -2.540 -0.471 ----- -0.838 0.304 -0.376 RESID 76 (K): -3.731 -0.335 ----- -0.915 0.370 -1.014 RESID 77 (Q): -1.580 -0.048 ----- -1.672 -0.782 -0.141 RESID 78 (L): -1.974 -0.236 ----- -0.528 -1.543 -0.302 RESID 79 (P): ----- -0.031 ----- -0.522 -0.581 ----- RESID 80 (V): 0.545 0.005 ----- -0.410 -0.514 0.103 RESID 81 (D): -1.643 -0.028 ----- -1.841 -1.569 -0.059 RESID 82 (I): 2.026 -0.106 ----- 1.351 -0.411 -0.362 RESID 83 (Q): -0.601 -0.109 ----- -0.384 -1.401 0.145 RESID 84 (E): -3.228 -0.058 ----- -0.723 0.395 -0.376 RESID 85 (E): 0.874 -0.085 ----- -0.375 -0.014 0.055 RESID 86 (I): 0.880 -0.145 ----- -1.105 -0.473 0.431 RESID 87 (L): -1.492 -0.158 ----- -0.407 0.046 0.046 RESID 88 (S): 0.469 0.101 ----- -0.866 -0.378 0.065 RESID 89 (G): 2.207 ----- ----- 0.294 ----- 0.487 RESID 90 (K): 0.582 -0.307 ----- 1.036 -1.689 0.589 RESID 91 (S): 2.082 0.270 ----- -0.446 1.252 -0.512 RESID 92 (R): 2.387 -0.211 ----- 0.758 ----- 0.385 RESID 93 (E): -2.172 -0.187 ----- 1.444 -2.280 0.167 RESID 94 (K): 2.069 0.226 ----- -2.044 0.616 -0.252 RESID 95 (F): 2.495 -0.258 ----- 0.779 -0.739 0.614 RESID 96 (Q): 1.406 -0.210 ----- 0.327 -1.117 -0.327 RESID 97 (G): -0.354 ----- ----- ----- ----- -0.585 RESID 98 (K): 0.427 -0.194 ----- -0.440 1.171 -0.448 DATA CS_STAT_INFO N RMS: 1.781 ppm Count: 34 Average Difference: -0.149 +/- 1.801 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 37 Average Difference: 0.089 +/- 0.207 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: 0.963 ppm Count: 35 Average Difference: 0.383 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 32 Average Difference: 0.460 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 34 Average Difference: 0.055 +/- 0.382 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.072 1.209 RESID 63 (L): HA 4.228 4.228 4.669 -0.441 RESID 63 (L): CA 55.193 55.193 53.742 1.451 RESID 63 (L): CB 41.424 41.424 43.319 -1.895 RESID 63 (L): H 8.343 8.343 8.248 0.095 RESID 64 (C): N 118.360 118.360 119.634 -1.274 RESID 64 (C): HA 4.466 4.466 4.426 0.040 RESID 64 (C): CA 57.689 57.689 60.293 -2.604 RESID 64 (C): CB 27.515 27.515 28.390 -0.875 RESID 64 (C): H 8.245 8.245 8.379 -0.134 RESID 65 (S): N 117.570 117.570 114.134 3.436 RESID 65 (S): HA 4.464 4.464 4.589 -0.125 RESID 65 (S): CA 57.666 57.666 58.187 -0.521 RESID 65 (S): CB 63.162 63.162 62.843 0.319 RESID 65 (S): H 8.163 8.163 7.895 0.268 RESID 66 (L): N 123.618 123.618 127.245 -3.627 RESID 66 (L): HA 4.268 4.268 4.644 -0.376 RESID 66 (L): CA 52.160 52.160 51.977 0.183 RESID 66 (L): CB 41.303 41.303 42.406 -1.103 RESID 66 (L): H 7.932 7.932 8.243 -0.311 RESID 67 (P): HA 4.323 4.323 4.616 -0.293 RESID 67 (P): CA 61.991 61.991 62.197 -0.206 RESID 67 (P): CB 31.374 31.374 32.455 -1.081 RESID 68 (E): N 121.685 121.685 118.057 3.628 RESID 68 (E): HA 3.999 3.999 4.015 -0.016 RESID 68 (E): CA 57.134 57.134 56.961 0.173 RESID 68 (E): CB 29.156 29.156 29.299 -0.143 RESID 68 (E): H 8.491 8.491 8.437 0.055 RESID 69 (G): N 111.116 111.116 110.415 0.701 RESID 69 (G): CA 44.602 44.602 45.689 -1.087 RESID 69 (G): H 8.648 8.648 8.694 -0.046 RESID 70 (V): N 118.359 118.359 118.203 0.156 RESID 70 (V): HA 3.900 3.900 4.023 -0.123 RESID 70 (V): CA 61.496 61.496 62.733 -1.237 RESID 70 (V): CB 32.197 32.197 32.972 -0.775 RESID 70 (V): H 7.226 7.226 7.242 -0.016 RESID 71 (D): N 127.269 127.269 126.534 0.735 RESID 71 (D): HA 4.517 4.517 4.771 -0.254 RESID 71 (D): CA 53.326 53.326 53.159 0.167 RESID 71 (D): CB 41.541 41.541 42.329 -0.788 RESID 71 (D): H 8.683 8.683 8.447 0.236 RESID 72 (Q): N 127.038 127.038 125.220 1.818 RESID 72 (Q): HA 3.818 3.818 3.947 -0.129 RESID 72 (Q): CA 58.673 58.673 59.440 -0.767 RESID 72 (Q): CB 27.944 27.944 28.814 -0.870 RESID 72 (Q): H 8.957 8.957 8.989 -0.032 RESID 73 (E): N 118.406 118.406 118.577 -0.171 RESID 73 (E): HA 4.023 4.023 4.064 -0.041 RESID 73 (E): CA 58.188 58.188 59.361 -1.173 RESID 73 (E): CB 28.424 28.424 29.096 -0.672 RESID 73 (E): H 8.230 8.230 8.147 0.083 RESID 74 (V): N 119.834 119.834 119.045 0.789 RESID 74 (V): HA 3.285 3.285 3.816 -0.531 RESID 74 (V): CA 65.383 65.383 64.758 0.625 RESID 74 (V): CB 31.144 31.144 31.203 -0.059 RESID 74 (V): H 7.736 7.736 8.674 -0.938 RESID 75 (F): N 118.185 118.185 121.190 -3.005 RESID 75 (F): HA 3.654 3.654 4.096 -0.442 RESID 75 (F): CA 61.232 61.232 62.127 -0.895 RESID 75 (F): CB 39.626 39.626 39.360 0.266 RESID 75 (F): H 8.224 8.224 8.454 -0.230 RESID 76 (K): N 113.494 113.494 117.257 -3.763 RESID 76 (K): HA 3.795 3.795 4.103 -0.308 RESID 76 (K): CA 57.652 57.652 58.695 -1.043 RESID 76 (K): CB 31.976 31.976 31.577 0.399 RESID 76 (K): H 7.628 7.628 8.675 -1.047 RESID 77 (Q): N 115.735 115.735 117.059 -1.324 RESID 77 (Q): HA 4.198 4.198 4.258 -0.060 RESID 77 (Q): CA 54.467 54.467 56.085 -1.618 RESID 77 (Q): CB 28.671 28.671 29.325 -0.654 RESID 77 (Q): H 7.471 7.471 7.550 -0.079 RESID 78 (L): N 119.615 119.615 121.964 -2.349 RESID 78 (L): HA 4.302 4.302 4.475 -0.173 RESID 78 (L): CA 51.933 51.933 52.044 -0.111 RESID 78 (L): CB 40.173 40.173 41.684 -1.511 RESID 78 (L): H 7.083 7.083 7.500 -0.417 RESID 79 (P): HA 4.468 4.468 4.488 -0.020 RESID 79 (P): CA 61.505 61.505 61.957 -0.452 RESID 79 (P): CB 31.956 31.956 32.675 -0.719 RESID 80 (V): N 122.107 122.107 121.315 0.792 RESID 80 (V): HA 3.708 3.708 3.678 0.030 RESID 80 (V): CA 65.081 65.081 65.641 -0.560 RESID 80 (V): CB 31.171 31.171 31.946 -0.775 RESID 80 (V): H 8.659 8.659 8.525 0.134 RESID 81 (D): N 117.312 117.312 118.455 -1.143 RESID 81 (D): HA 4.354 4.354 4.369 -0.015 RESID 81 (D): CA 55.818 55.818 57.547 -1.730 RESID 81 (D): CB 38.532 38.532 39.907 -1.375 RESID 81 (D): H 8.691 8.691 8.820 -0.129 RESID 82 (I): N 121.282 121.282 120.320 0.962 RESID 82 (I): HA 3.835 3.835 3.928 -0.093 RESID 82 (I): CA 63.134 63.134 62.474 0.660 RESID 82 (I): CB 36.622 36.622 37.424 -0.802 RESID 82 (I): H 7.116 7.116 7.354 -0.238 RESID 83 (Q): N 119.414 119.414 119.668 -0.254 RESID 83 (Q): HA 3.582 3.582 3.544 0.038 RESID 83 (Q): CA 59.313 59.313 59.762 -0.449 RESID 83 (Q): CB 27.308 27.308 28.444 -1.136 RESID 83 (Q): H 8.039 8.039 8.186 -0.147 RESID 84 (E): N 115.831 115.831 118.075 -2.244 RESID 84 (E): HA 3.947 3.947 4.049 -0.102 RESID 84 (E): CA 58.820 58.820 59.343 -0.523 RESID 84 (E): CB 28.961 28.961 28.770 0.191 RESID 84 (E): H 8.249 8.249 8.329 -0.080 RESID 85 (E): N 121.288 121.288 120.262 1.026 RESID 85 (E): HA 4.001 4.001 4.083 -0.082 RESID 85 (E): CA 58.775 58.775 59.078 -0.303 RESID 85 (E): CB 29.684 29.684 29.770 -0.086 RESID 85 (E): H 7.589 7.589 7.336 0.253 RESID 86 (I): N 120.118 120.118 119.506 0.612 RESID 86 (I): HA 3.779 3.779 3.952 -0.173 RESID 86 (I): CA 63.695 63.695 64.758 -1.063 RESID 86 (I): CB 37.723 37.723 38.228 -0.505 RESID 86 (I): H 8.152 8.152 8.582 -0.430 RESID 87 (L): N 118.574 118.574 120.406 -1.832 RESID 87 (L): HA 4.073 4.073 4.252 -0.179 RESID 87 (L): CA 56.500 56.500 57.168 -0.668 RESID 87 (L): CB 41.299 41.299 41.163 0.136 RESID 87 (L): H 8.266 8.266 8.283 -0.017 RESID 88 (S): N 112.968 112.968 112.491 0.477 RESID 88 (S): HA 4.402 4.402 4.338 0.064 RESID 88 (S): CA 59.317 59.317 60.336 -1.019 RESID 88 (S): CB 63.412 63.412 63.804 -0.392 RESID 88 (S): H 8.081 8.081 7.839 0.242 RESID 89 (G): N 110.018 110.018 108.581 1.437 RESID 89 (G): CA 45.607 45.607 45.285 0.322 RESID 89 (G): H 8.005 8.005 7.587 0.418 RESID 90 (K): N 119.834 119.834 118.953 0.881 RESID 90 (K): HA 4.317 4.317 4.569 -0.252 RESID 90 (K): CA 55.959 55.959 54.720 1.239 RESID 90 (K): CB 32.554 32.554 33.589 -1.035 RESID 90 (K): H 8.008 8.008 7.382 0.626 RESID 91 (S): N 115.231 115.231 114.193 1.038 RESID 91 (S): HA 4.357 4.357 4.171 0.186 RESID 91 (S): CA 58.171 58.171 58.932 -0.761 RESID 91 (S): CB 63.087 63.087 62.077 1.010 RESID 91 (S): H 8.179 8.179 8.786 -0.607 RESID 92 (R): N 122.647 122.647 120.984 1.663 RESID 92 (R): HA 4.275 4.275 4.390 -0.115 RESID 92 (R): CA 55.985 55.985 55.384 0.601 RESID 92 (R): H 8.383 8.383 8.231 0.152 RESID 93 (E): N 120.781 120.781 121.520 -0.739 RESID 93 (E): HA 4.055 4.055 4.263 -0.208 RESID 93 (E): CA 56.594 56.594 56.514 0.080 RESID 93 (E): CB 29.448 29.448 29.932 -0.484 RESID 93 (E): H 8.408 8.408 8.210 0.198 RESID 94 (K): N 120.821 120.821 120.849 -0.028 RESID 94 (K): HA 4.198 4.198 4.145 0.053 RESID 94 (K): CA 56.035 56.035 57.510 -1.475 RESID 94 (K): CB 32.172 32.172 32.405 -0.233 RESID 94 (K): H 8.148 8.148 8.001 0.147 RESID 95 (F): N 120.657 120.657 116.567 4.090 RESID 95 (F): HA 4.562 4.562 4.715 -0.153 RESID 95 (F): CA 57.341 57.341 56.255 1.086 RESID 95 (F): CB 38.844 38.844 39.782 -0.938 RESID 95 (F): H 8.172 8.172 7.107 1.065 RESID 96 (Q): N 121.865 121.865 119.815 2.050 RESID 96 (Q): HA 4.283 4.283 4.465 -0.182 RESID 96 (Q): CA 55.430 55.430 54.998 0.432 RESID 96 (Q): CB 28.936 28.936 29.862 -0.926 RESID 96 (Q): H 8.256 8.256 8.712 -0.456 RESID 97 (G): N 109.195 109.195 111.446 -2.251 RESID 97 (G): H 7.926 7.926 8.638 -0.712 RESID 98 (K): N 120.394 120.394 125.247 -4.853 RESID 98 (K): HA 4.302 4.302 4.611 -0.309 RESID 98 (K): CA 55.640 55.640 54.995 0.645 RESID 98 (K): CB 32.448 32.448 33.176 -0.728 RESID 98 (K): H 8.145 8.145 9.267 -1.122 N HA C CA CB H RESID 64 (C): -1.274 0.040 ----- -2.604 -0.875 -0.134 RESID 65 (S): 3.436 -0.125 ----- -0.521 0.319 0.268 RESID 66 (L): -3.627 -0.376 ----- 0.183 -1.103 -0.311 RESID 67 (P): ----- -0.293 ----- -0.206 -1.081 ----- RESID 68 (E): 3.628 -0.016 ----- 0.173 -0.143 0.055 RESID 69 (G): 0.701 ----- ----- -1.087 ----- -0.046 RESID 70 (V): 0.156 -0.123 ----- -1.237 -0.775 -0.016 RESID 71 (D): 0.735 -0.254 ----- 0.167 -0.788 0.236 RESID 72 (Q): 1.818 -0.129 ----- -0.767 -0.870 -0.032 RESID 73 (E): -0.171 -0.041 ----- -1.173 -0.672 0.083 RESID 74 (V): 0.789 -0.531 ----- 0.625 -0.059 -0.938 RESID 75 (F): -3.005 -0.442 ----- -0.895 0.266 -0.230 RESID 76 (K): -3.763 -0.308 ----- -1.043 0.399 -1.047 RESID 77 (Q): -1.324 -0.060 ----- -1.618 -0.654 -0.079 RESID 78 (L): -2.349 -0.173 ----- -0.111 -1.511 -0.417 RESID 79 (P): ----- -0.020 ----- -0.452 -0.719 ----- RESID 80 (V): 0.792 0.030 ----- -0.560 -0.775 0.134 RESID 81 (D): -1.143 -0.015 ----- -1.730 -1.375 -0.129 RESID 82 (I): 0.962 -0.093 ----- 0.660 -0.802 -0.238 RESID 83 (Q): -0.254 0.038 ----- -0.449 -1.136 -0.147 RESID 84 (E): -2.244 -0.102 ----- -0.523 0.191 -0.080 RESID 85 (E): 1.026 -0.082 ----- -0.303 -0.086 0.253 RESID 86 (I): 0.612 -0.173 ----- -1.063 -0.505 -0.430 RESID 87 (L): -1.832 -0.179 ----- -0.668 0.136 -0.017 RESID 88 (S): 0.477 0.064 ----- -1.019 -0.392 0.242 RESID 89 (G): 1.437 ----- ----- 0.322 ----- 0.418 RESID 90 (K): 0.881 -0.252 ----- 1.239 -1.035 0.626 RESID 91 (S): 1.038 0.186 ----- -0.761 1.010 -0.607 RESID 92 (R): 1.663 -0.115 ----- 0.601 ----- 0.152 RESID 93 (E): -0.739 -0.208 ----- 0.080 -0.484 0.198 RESID 94 (K): -0.028 0.053 ----- -1.475 -0.233 0.147 RESID 95 (F): 4.090 -0.153 ----- 1.086 -0.938 1.065 RESID 96 (Q): 2.050 -0.182 ----- 0.432 -0.926 -0.456 RESID 97 (G): -2.251 ----- ----- ----- ----- -0.712 RESID 98 (K): -4.853 -0.309 ----- 0.645 -0.728 -1.122 DATA CS_STAT_INFO N RMS: 2.075 ppm Count: 34 Average Difference: 0.040 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 37 Average Difference: 0.100 +/- 0.208 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: 0.964 ppm Count: 35 Average Difference: 0.360 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 32 Average Difference: 0.570 +/- 0.620 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 34 Average Difference: 0.095 +/- 0.451 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.224 1.057 RESID 63 (L): HA 4.228 4.228 4.649 -0.421 RESID 63 (L): CA 55.193 55.193 53.465 1.728 RESID 63 (L): CB 41.424 41.424 42.868 -1.444 RESID 63 (L): H 8.343 8.343 8.031 0.312 RESID 64 (C): N 118.360 118.360 121.729 -3.369 RESID 64 (C): HA 4.466 4.466 4.480 -0.014 RESID 64 (C): CA 57.689 57.689 58.429 -0.740 RESID 64 (C): CB 27.515 27.515 28.729 -1.214 RESID 64 (C): H 8.245 8.245 8.624 -0.379 RESID 65 (S): N 117.570 117.570 117.887 -0.317 RESID 65 (S): HA 4.464 4.464 4.632 -0.168 RESID 65 (S): CA 57.666 57.666 58.015 -0.349 RESID 65 (S): CB 63.162 63.162 63.624 -0.463 RESID 65 (S): H 8.163 8.163 7.957 0.206 RESID 66 (L): N 123.618 123.618 126.212 -2.594 RESID 66 (L): HA 4.268 4.268 4.691 -0.423 RESID 66 (L): CA 52.160 52.160 52.080 0.080 RESID 66 (L): CB 41.303 41.303 42.602 -1.299 RESID 66 (L): H 7.932 7.932 8.263 -0.331 RESID 67 (P): HA 4.323 4.323 4.602 -0.279 RESID 67 (P): CA 61.991 61.991 62.202 -0.211 RESID 67 (P): CB 31.374 31.374 32.469 -1.095 RESID 68 (E): N 121.685 121.685 118.614 3.071 RESID 68 (E): HA 3.999 3.999 4.066 -0.067 RESID 68 (E): CA 57.134 57.134 57.064 0.070 RESID 68 (E): CB 29.156 29.156 28.945 0.211 RESID 68 (E): H 8.491 8.491 8.270 0.221 RESID 69 (G): N 111.116 111.116 109.581 1.535 RESID 69 (G): CA 44.602 44.602 45.946 -1.344 RESID 69 (G): H 8.648 8.648 8.575 0.073 RESID 70 (V): N 118.359 118.359 118.886 -0.527 RESID 70 (V): HA 3.900 3.900 4.051 -0.151 RESID 70 (V): CA 61.496 61.496 62.691 -1.195 RESID 70 (V): CB 32.197 32.197 33.254 -1.057 RESID 70 (V): H 7.226 7.226 7.233 -0.007 RESID 71 (D): N 127.269 127.269 126.967 0.302 RESID 71 (D): HA 4.517 4.517 4.773 -0.256 RESID 71 (D): CA 53.326 53.326 53.007 0.320 RESID 71 (D): CB 41.541 41.541 41.887 -0.346 RESID 71 (D): H 8.683 8.683 8.453 0.230 RESID 72 (Q): N 127.038 127.038 125.400 1.638 RESID 72 (Q): HA 3.818 3.818 3.941 -0.123 RESID 72 (Q): CA 58.673 58.673 59.409 -0.736 RESID 72 (Q): CB 27.944 27.944 28.833 -0.889 RESID 72 (Q): H 8.957 8.957 8.973 -0.016 RESID 73 (E): N 118.406 118.406 118.328 0.078 RESID 73 (E): HA 4.023 4.023 4.069 -0.046 RESID 73 (E): CA 58.188 58.188 59.333 -1.145 RESID 73 (E): CB 28.424 28.424 29.154 -0.730 RESID 73 (E): H 8.230 8.230 8.183 0.047 RESID 74 (V): N 119.834 119.834 119.005 0.829 RESID 74 (V): HA 3.285 3.285 3.833 -0.548 RESID 74 (V): CA 65.383 65.383 64.300 1.083 RESID 74 (V): CB 31.144 31.144 31.076 0.068 RESID 74 (V): H 7.736 7.736 8.152 -0.416 RESID 75 (F): N 118.185 118.185 121.060 -2.875 RESID 75 (F): HA 3.654 3.654 4.100 -0.446 RESID 75 (F): CA 61.232 61.232 62.263 -1.031 RESID 75 (F): CB 39.626 39.626 39.286 0.340 RESID 75 (F): H 8.224 8.224 8.457 -0.233 RESID 76 (K): N 113.494 113.494 117.049 -3.555 RESID 76 (K): HA 3.795 3.795 4.131 -0.336 RESID 76 (K): CA 57.652 57.652 58.529 -0.877 RESID 76 (K): CB 31.976 31.976 31.558 0.417 RESID 76 (K): H 7.628 7.628 8.515 -0.887 RESID 77 (Q): N 115.735 115.735 117.129 -1.394 RESID 77 (Q): HA 4.198 4.198 4.281 -0.083 RESID 77 (Q): CA 54.467 54.467 56.134 -1.667 RESID 77 (Q): CB 28.671 28.671 29.615 -0.944 RESID 77 (Q): H 7.471 7.471 7.499 -0.028 RESID 78 (L): N 119.615 119.615 121.188 -1.573 RESID 78 (L): HA 4.302 4.302 4.390 -0.088 RESID 78 (L): CA 51.933 51.933 52.772 -0.839 RESID 78 (L): CB 40.173 40.173 41.868 -1.696 RESID 78 (L): H 7.083 7.083 7.333 -0.250 RESID 79 (P): HA 4.468 4.468 4.507 -0.039 RESID 79 (P): CA 61.505 61.505 62.042 -0.537 RESID 79 (P): CB 31.956 31.956 32.486 -0.530 RESID 80 (V): N 122.107 122.107 121.554 0.553 RESID 80 (V): HA 3.708 3.708 3.748 -0.040 RESID 80 (V): CA 65.081 65.081 65.311 -0.230 RESID 80 (V): CB 31.171 31.171 31.634 -0.463 RESID 80 (V): H 8.659 8.659 8.569 0.090 RESID 81 (D): N 117.312 117.312 119.262 -1.950 RESID 81 (D): HA 4.354 4.354 4.383 -0.029 RESID 81 (D): CA 55.818 55.818 57.949 -2.131 RESID 81 (D): CB 38.532 38.532 40.358 -1.826 RESID 81 (D): H 8.691 8.691 8.667 0.024 RESID 82 (I): N 121.282 121.282 118.945 2.337 RESID 82 (I): HA 3.835 3.835 3.840 -0.005 RESID 82 (I): CA 63.134 63.134 62.469 0.665 RESID 82 (I): CB 36.622 36.622 37.073 -0.451 RESID 82 (I): H 7.116 7.116 7.357 -0.241 RESID 83 (Q): N 119.414 119.414 118.881 0.533 RESID 83 (Q): HA 3.582 3.582 3.806 -0.224 RESID 83 (Q): CA 59.313 59.313 59.347 -0.035 RESID 83 (Q): CB 27.308 27.308 28.653 -1.345 RESID 83 (Q): H 8.039 8.039 8.120 -0.081 RESID 84 (E): N 115.831 115.831 118.155 -2.324 RESID 84 (E): HA 3.947 3.947 4.238 -0.291 RESID 84 (E): CA 58.820 58.820 58.547 0.273 RESID 84 (E): CB 28.961 28.961 29.379 -0.418 RESID 84 (E): H 8.249 8.249 8.145 0.104 RESID 85 (E): N 121.288 121.288 120.928 0.360 RESID 85 (E): HA 4.001 4.001 4.130 -0.129 RESID 85 (E): CA 58.775 58.775 58.852 -0.077 RESID 85 (E): CB 29.684 29.684 29.913 -0.229 RESID 85 (E): H 7.589 7.589 7.502 0.087 RESID 86 (I): N 120.118 120.118 118.772 1.346 RESID 86 (I): HA 3.779 3.779 3.937 -0.158 RESID 86 (I): CA 63.695 63.695 64.574 -0.879 RESID 86 (I): CB 37.723 37.723 38.358 -0.635 RESID 86 (I): H 8.152 8.152 7.847 0.305 RESID 87 (L): N 118.574 118.574 121.568 -2.994 RESID 87 (L): HA 4.073 4.073 4.377 -0.304 RESID 87 (L): CA 56.500 56.500 57.638 -1.138 RESID 87 (L): CB 41.299 41.299 41.006 0.293 RESID 87 (L): H 8.266 8.266 7.848 0.418 RESID 88 (S): N 112.968 112.968 112.173 0.795 RESID 88 (S): HA 4.402 4.402 4.336 0.066 RESID 88 (S): CA 59.317 59.317 59.904 -0.587 RESID 88 (S): CB 63.412 63.412 63.864 -0.452 RESID 88 (S): H 8.081 8.081 7.947 0.134 RESID 89 (G): N 110.018 110.018 108.356 1.662 RESID 89 (G): CA 45.607 45.607 45.088 0.519 RESID 89 (G): H 8.005 8.005 8.111 -0.106 RESID 90 (K): N 119.834 119.834 120.448 -0.614 RESID 90 (K): HA 4.317 4.317 4.306 0.011 RESID 90 (K): CA 55.959 55.959 55.866 0.093 RESID 90 (K): CB 32.554 32.554 32.948 -0.394 RESID 90 (K): H 8.008 8.008 7.730 0.278 RESID 91 (S): N 115.231 115.231 112.592 2.639 RESID 91 (S): HA 4.357 4.357 4.169 0.188 RESID 91 (S): CA 58.171 58.171 58.915 -0.744 RESID 91 (S): CB 63.087 63.087 62.355 0.733 RESID 91 (S): H 8.179 8.179 8.443 -0.264 RESID 92 (R): N 122.647 122.647 120.619 2.028 RESID 92 (R): HA 4.275 4.275 4.333 -0.058 RESID 92 (R): CA 55.985 55.985 55.212 0.773 RESID 92 (R): H 8.383 8.383 7.952 0.431 RESID 93 (E): N 120.781 120.781 121.475 -0.694 RESID 93 (E): HA 4.055 4.055 4.184 -0.129 RESID 93 (E): CA 56.594 56.594 56.596 -0.002 RESID 93 (E): CB 29.448 29.448 29.701 -0.253 RESID 93 (E): H 8.408 8.408 8.412 -0.004 RESID 94 (K): N 120.821 120.821 120.761 0.060 RESID 94 (K): HA 4.198 4.198 4.146 0.052 RESID 94 (K): CA 56.035 56.035 57.226 -1.191 RESID 94 (K): CB 32.172 32.172 32.633 -0.461 RESID 94 (K): H 8.148 8.148 8.278 -0.130 RESID 95 (F): N 120.657 120.657 116.809 3.848 RESID 95 (F): HA 4.562 4.562 4.690 -0.128 RESID 95 (F): CA 57.341 57.341 55.917 1.424 RESID 95 (F): CB 38.844 38.844 39.943 -1.099 RESID 95 (F): H 8.172 8.172 7.078 1.094 RESID 96 (Q): N 121.865 121.865 120.187 1.678 RESID 96 (Q): HA 4.283 4.283 4.460 -0.177 RESID 96 (Q): CA 55.430 55.430 55.438 -0.008 RESID 96 (Q): CB 28.936 28.936 29.337 -0.401 RESID 96 (Q): H 8.256 8.256 8.673 -0.417 RESID 97 (G): N 109.195 109.195 112.672 -3.477 RESID 97 (G): H 7.926 7.926 8.580 -0.654 RESID 98 (K): N 120.394 120.394 120.326 0.068 RESID 98 (K): HA 4.302 4.302 4.660 -0.358 RESID 98 (K): CA 55.640 55.640 55.779 -0.139 RESID 98 (K): CB 32.448 32.448 32.779 -0.331 RESID 98 (K): H 8.145 8.145 8.544 -0.399 N HA C CA CB H RESID 64 (C): -3.369 -0.014 ----- -0.740 -1.214 -0.379 RESID 65 (S): -0.317 -0.168 ----- -0.349 -0.463 0.206 RESID 66 (L): -2.594 -0.423 ----- 0.080 -1.299 -0.331 RESID 67 (P): ----- -0.279 ----- -0.211 -1.095 ----- RESID 68 (E): 3.071 -0.067 ----- 0.070 0.211 0.221 RESID 69 (G): 1.535 ----- ----- -1.344 ----- 0.073 RESID 70 (V): -0.527 -0.151 ----- -1.195 -1.057 -0.007 RESID 71 (D): 0.302 -0.256 ----- 0.320 -0.346 0.230 RESID 72 (Q): 1.638 -0.123 ----- -0.736 -0.889 -0.016 RESID 73 (E): 0.078 -0.046 ----- -1.145 -0.730 0.047 RESID 74 (V): 0.829 -0.548 ----- 1.083 0.068 -0.416 RESID 75 (F): -2.875 -0.446 ----- -1.031 0.340 -0.233 RESID 76 (K): -3.555 -0.336 ----- -0.877 0.417 -0.887 RESID 77 (Q): -1.394 -0.083 ----- -1.667 -0.944 -0.028 RESID 78 (L): -1.573 -0.088 ----- -0.839 -1.696 -0.250 RESID 79 (P): ----- -0.039 ----- -0.537 -0.530 ----- RESID 80 (V): 0.553 -0.040 ----- -0.230 -0.463 0.090 RESID 81 (D): -1.950 -0.029 ----- -2.131 -1.826 0.024 RESID 82 (I): 2.337 -0.005 ----- 0.665 -0.451 -0.241 RESID 83 (Q): 0.533 -0.224 ----- -0.035 -1.345 -0.081 RESID 84 (E): -2.324 -0.291 ----- 0.273 -0.418 0.104 RESID 85 (E): 0.360 -0.129 ----- -0.077 -0.229 0.087 RESID 86 (I): 1.346 -0.158 ----- -0.879 -0.635 0.305 RESID 87 (L): -2.994 -0.304 ----- -1.138 0.293 0.418 RESID 88 (S): 0.795 0.066 ----- -0.587 -0.452 0.134 RESID 89 (G): 1.662 ----- ----- 0.519 ----- -0.106 RESID 90 (K): -0.614 0.011 ----- 0.093 -0.394 0.278 RESID 91 (S): 2.639 0.188 ----- -0.744 0.733 -0.264 RESID 92 (R): 2.028 -0.058 ----- 0.773 ----- 0.431 RESID 93 (E): -0.694 -0.129 ----- -0.002 -0.253 -0.004 RESID 94 (K): 0.060 0.052 ----- -1.191 -0.461 -0.130 RESID 95 (F): 3.848 -0.128 ----- 1.424 -1.099 1.094 RESID 96 (Q): 1.678 -0.177 ----- -0.008 -0.401 -0.417 RESID 97 (G): -3.477 ----- ----- ----- ----- -0.654 RESID 98 (K): 0.068 -0.358 ----- -0.139 -0.331 -0.399 DATA CS_STAT_INFO N RMS: 1.966 ppm Count: 34 Average Difference: 0.054 +/- 1.994 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 37 Average Difference: 0.105 +/- 0.225 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: 0.896 ppm Count: 35 Average Difference: 0.309 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 32 Average Difference: 0.575 +/- 0.621 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 34 Average Difference: 0.023 +/- 0.359 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 125.443 -3.162 RESID 63 (L): HA 4.228 4.228 4.389 -0.161 RESID 63 (L): CA 55.193 55.193 55.096 0.097 RESID 63 (L): CB 41.424 41.424 41.186 0.238 RESID 63 (L): H 8.343 8.343 8.676 -0.333 RESID 64 (C): N 118.360 118.360 120.556 -2.196 RESID 64 (C): HA 4.466 4.466 4.587 -0.121 RESID 64 (C): CA 57.689 57.689 58.464 -0.775 RESID 64 (C): CB 27.515 27.515 29.605 -2.090 RESID 64 (C): H 8.245 8.245 8.174 0.071 RESID 65 (S): N 117.570 117.570 117.434 0.136 RESID 65 (S): HA 4.464 4.464 4.666 -0.202 RESID 65 (S): CA 57.666 57.666 58.171 -0.505 RESID 65 (S): CB 63.162 63.162 63.739 -0.577 RESID 65 (S): H 8.163 8.163 8.326 -0.163 RESID 66 (L): N 123.618 123.618 125.507 -1.889 RESID 66 (L): HA 4.268 4.268 4.772 -0.504 RESID 66 (L): CA 52.160 52.160 51.861 0.299 RESID 66 (L): CB 41.303 41.303 42.941 -1.638 RESID 66 (L): H 7.932 7.932 8.421 -0.489 RESID 67 (P): HA 4.323 4.323 4.544 -0.221 RESID 67 (P): CA 61.991 61.991 62.115 -0.124 RESID 67 (P): CB 31.374 31.374 32.187 -0.813 RESID 68 (E): N 121.685 121.685 118.581 3.104 RESID 68 (E): HA 3.999 3.999 3.953 0.046 RESID 68 (E): CA 57.134 57.134 56.723 0.411 RESID 68 (E): CB 29.156 29.156 29.015 0.141 RESID 68 (E): H 8.491 8.491 8.305 0.186 RESID 69 (G): N 111.116 111.116 110.867 0.249 RESID 69 (G): CA 44.602 44.602 45.463 -0.861 RESID 69 (G): H 8.648 8.648 8.631 0.017 RESID 70 (V): N 118.359 118.359 118.980 -0.621 RESID 70 (V): HA 3.900 3.900 4.046 -0.146 RESID 70 (V): CA 61.496 61.496 62.569 -1.073 RESID 70 (V): CB 32.197 32.197 32.982 -0.785 RESID 70 (V): H 7.226 7.226 7.334 -0.108 RESID 71 (D): N 127.269 127.269 127.801 -0.532 RESID 71 (D): HA 4.517 4.517 4.768 -0.251 RESID 71 (D): CA 53.326 53.326 53.035 0.291 RESID 71 (D): CB 41.541 41.541 41.909 -0.368 RESID 71 (D): H 8.683 8.683 8.444 0.239 RESID 72 (Q): N 127.038 127.038 125.780 1.258 RESID 72 (Q): HA 3.818 3.818 3.959 -0.141 RESID 72 (Q): CA 58.673 58.673 58.808 -0.135 RESID 72 (Q): CB 27.944 27.944 28.633 -0.689 RESID 72 (Q): H 8.957 8.957 8.957 0.000 RESID 73 (E): N 118.406 118.406 118.697 -0.291 RESID 73 (E): HA 4.023 4.023 4.060 -0.037 RESID 73 (E): CA 58.188 58.188 59.250 -1.062 RESID 73 (E): CB 28.424 28.424 29.412 -0.988 RESID 73 (E): H 8.230 8.230 8.118 0.112 RESID 74 (V): N 119.834 119.834 118.914 0.920 RESID 74 (V): HA 3.285 3.285 3.789 -0.504 RESID 74 (V): CA 65.383 65.383 66.110 -0.727 RESID 74 (V): CB 31.144 31.144 31.907 -0.763 RESID 74 (V): H 7.736 7.736 8.364 -0.628 RESID 75 (F): N 118.185 118.185 120.796 -2.611 RESID 75 (F): HA 3.654 3.654 4.104 -0.450 RESID 75 (F): CA 61.232 61.232 62.108 -0.876 RESID 75 (F): CB 39.626 39.626 39.349 0.277 RESID 75 (F): H 8.224 8.224 8.464 -0.240 RESID 76 (K): N 113.494 113.494 117.352 -3.858 RESID 76 (K): HA 3.795 3.795 4.136 -0.341 RESID 76 (K): CA 57.652 57.652 58.560 -0.908 RESID 76 (K): CB 31.976 31.976 31.640 0.336 RESID 76 (K): H 7.628 7.628 8.507 -0.879 RESID 77 (Q): N 115.735 115.735 117.186 -1.451 RESID 77 (Q): HA 4.198 4.198 4.261 -0.063 RESID 77 (Q): CA 54.467 54.467 56.212 -1.745 RESID 77 (Q): CB 28.671 28.671 29.472 -0.801 RESID 77 (Q): H 7.471 7.471 7.544 -0.073 RESID 78 (L): N 119.615 119.615 121.112 -1.497 RESID 78 (L): HA 4.302 4.302 4.362 -0.060 RESID 78 (L): CA 51.933 51.933 52.881 -0.948 RESID 78 (L): CB 40.173 40.173 41.779 -1.607 RESID 78 (L): H 7.083 7.083 7.305 -0.222 RESID 79 (P): HA 4.468 4.468 4.548 -0.080 RESID 79 (P): CA 61.505 61.505 62.178 -0.673 RESID 79 (P): CB 31.956 31.956 32.623 -0.667 RESID 80 (V): N 122.107 122.107 120.500 1.607 RESID 80 (V): HA 3.708 3.708 3.695 0.013 RESID 80 (V): CA 65.081 65.081 65.527 -0.446 RESID 80 (V): CB 31.171 31.171 32.033 -0.862 RESID 80 (V): H 8.659 8.659 8.522 0.137 RESID 81 (D): N 117.312 117.312 119.299 -1.987 RESID 81 (D): HA 4.354 4.354 4.396 -0.042 RESID 81 (D): CA 55.818 55.818 57.441 -1.623 RESID 81 (D): CB 38.532 38.532 40.103 -1.571 RESID 81 (D): H 8.691 8.691 8.750 -0.059 RESID 82 (I): N 121.282 121.282 119.799 1.483 RESID 82 (I): HA 3.835 3.835 3.884 -0.049 RESID 82 (I): CA 63.134 63.134 62.144 0.990 RESID 82 (I): CB 36.622 36.622 37.072 -0.450 RESID 82 (I): H 7.116 7.116 7.390 -0.274 RESID 83 (Q): N 119.414 119.414 119.741 -0.327 RESID 83 (Q): HA 3.582 3.582 3.710 -0.128 RESID 83 (Q): CA 59.313 59.313 59.735 -0.422 RESID 83 (Q): CB 27.308 27.308 28.744 -1.436 RESID 83 (Q): H 8.039 8.039 7.985 0.054 RESID 84 (E): N 115.831 115.831 118.710 -2.879 RESID 84 (E): HA 3.947 3.947 4.111 -0.164 RESID 84 (E): CA 58.820 58.820 59.269 -0.449 RESID 84 (E): CB 28.961 28.961 28.671 0.290 RESID 84 (E): H 8.249 8.249 8.375 -0.126 RESID 85 (E): N 121.288 121.288 120.586 0.702 RESID 85 (E): HA 4.001 4.001 4.122 -0.121 RESID 85 (E): CA 58.775 58.775 59.055 -0.280 RESID 85 (E): CB 29.684 29.684 29.754 -0.070 RESID 85 (E): H 7.589 7.589 7.509 0.080 RESID 86 (I): N 120.118 120.118 119.190 0.928 RESID 86 (I): HA 3.779 3.779 3.944 -0.165 RESID 86 (I): CA 63.695 63.695 64.561 -0.866 RESID 86 (I): CB 37.723 37.723 38.329 -0.606 RESID 86 (I): H 8.152 8.152 7.790 0.362 RESID 87 (L): N 118.574 118.574 120.067 -1.493 RESID 87 (L): HA 4.073 4.073 4.219 -0.146 RESID 87 (L): CA 56.500 56.500 57.162 -0.662 RESID 87 (L): CB 41.299 41.299 41.124 0.175 RESID 87 (L): H 8.266 8.266 7.966 0.300 RESID 88 (S): N 112.968 112.968 112.405 0.563 RESID 88 (S): HA 4.402 4.402 4.343 0.059 RESID 88 (S): CA 59.317 59.317 60.275 -0.958 RESID 88 (S): CB 63.412 63.412 63.938 -0.526 RESID 88 (S): H 8.081 8.081 7.786 0.295 RESID 89 (G): N 110.018 110.018 109.656 0.362 RESID 89 (G): CA 45.607 45.607 45.183 0.424 RESID 89 (G): H 8.005 8.005 7.776 0.229 RESID 90 (K): N 119.834 119.834 120.261 -0.427 RESID 90 (K): HA 4.317 4.317 4.473 -0.156 RESID 90 (K): CA 55.959 55.959 54.865 1.094 RESID 90 (K): CB 32.554 32.554 33.624 -1.071 RESID 90 (K): H 8.008 8.008 7.305 0.703 RESID 91 (S): N 115.231 115.231 113.012 2.219 RESID 91 (S): HA 4.357 4.357 4.081 0.276 RESID 91 (S): CA 58.171 58.171 58.973 -0.802 RESID 91 (S): CB 63.087 63.087 61.820 1.267 RESID 91 (S): H 8.179 8.179 8.668 -0.489 RESID 92 (R): N 122.647 122.647 120.971 1.676 RESID 92 (R): HA 4.275 4.275 4.351 -0.076 RESID 92 (R): CA 55.985 55.985 54.962 1.024 RESID 92 (R): H 8.383 8.383 7.928 0.455 RESID 93 (E): N 120.781 120.781 121.682 -0.901 RESID 93 (E): HA 4.055 4.055 4.151 -0.096 RESID 93 (E): CA 56.594 56.594 56.334 0.260 RESID 93 (E): CB 29.448 29.448 29.916 -0.468 RESID 93 (E): H 8.408 8.408 8.481 -0.073 RESID 94 (K): N 120.821 120.821 120.706 0.115 RESID 94 (K): HA 4.198 4.198 4.171 0.027 RESID 94 (K): CA 56.035 56.035 57.535 -1.500 RESID 94 (K): CB 32.172 32.172 32.748 -0.576 RESID 94 (K): H 8.148 8.148 8.324 -0.176 RESID 95 (F): N 120.657 120.657 115.489 5.168 RESID 95 (F): HA 4.562 4.562 4.759 -0.197 RESID 95 (F): CA 57.341 57.341 55.456 1.885 RESID 95 (F): CB 38.844 38.844 40.386 -1.542 RESID 95 (F): H 8.172 8.172 7.080 1.092 RESID 96 (Q): N 121.865 121.865 119.978 1.887 RESID 96 (Q): HA 4.283 4.283 4.575 -0.292 RESID 96 (Q): CA 55.430 55.430 54.437 0.993 RESID 96 (Q): CB 28.936 28.936 30.844 -1.908 RESID 96 (Q): H 8.256 8.256 8.618 -0.362 RESID 97 (G): N 109.195 109.195 109.050 0.145 RESID 97 (G): H 7.926 7.926 8.560 -0.634 RESID 98 (K): N 120.394 120.394 119.726 0.668 RESID 98 (K): HA 4.302 4.302 4.516 -0.214 RESID 98 (K): CA 55.640 55.640 55.806 -0.166 RESID 98 (K): CB 32.448 32.448 31.997 0.451 RESID 98 (K): H 8.145 8.145 8.490 -0.345 N HA C CA CB H RESID 64 (C): -2.196 -0.121 ----- -0.775 -2.090 0.071 RESID 65 (S): 0.136 -0.202 ----- -0.505 -0.577 -0.163 RESID 66 (L): -1.889 -0.504 ----- 0.299 -1.638 -0.489 RESID 67 (P): ----- -0.221 ----- -0.124 -0.813 ----- RESID 68 (E): 3.104 0.046 ----- 0.411 0.141 0.186 RESID 69 (G): 0.249 ----- ----- -0.861 ----- 0.017 RESID 70 (V): -0.621 -0.146 ----- -1.073 -0.785 -0.108 RESID 71 (D): -0.532 -0.251 ----- 0.291 -0.368 0.239 RESID 72 (Q): 1.258 -0.141 ----- -0.135 -0.689 0.000 RESID 73 (E): -0.291 -0.037 ----- -1.062 -0.988 0.112 RESID 74 (V): 0.920 -0.504 ----- -0.727 -0.763 -0.628 RESID 75 (F): -2.611 -0.450 ----- -0.876 0.277 -0.240 RESID 76 (K): -3.858 -0.341 ----- -0.908 0.336 -0.879 RESID 77 (Q): -1.451 -0.063 ----- -1.745 -0.801 -0.073 RESID 78 (L): -1.497 -0.060 ----- -0.948 -1.607 -0.222 RESID 79 (P): ----- -0.080 ----- -0.673 -0.667 ----- RESID 80 (V): 1.607 0.013 ----- -0.446 -0.862 0.137 RESID 81 (D): -1.987 -0.042 ----- -1.623 -1.571 -0.059 RESID 82 (I): 1.483 -0.049 ----- 0.990 -0.450 -0.274 RESID 83 (Q): -0.327 -0.128 ----- -0.422 -1.436 0.054 RESID 84 (E): -2.879 -0.164 ----- -0.449 0.290 -0.126 RESID 85 (E): 0.702 -0.121 ----- -0.280 -0.070 0.080 RESID 86 (I): 0.928 -0.165 ----- -0.866 -0.606 0.362 RESID 87 (L): -1.493 -0.146 ----- -0.662 0.175 0.300 RESID 88 (S): 0.563 0.059 ----- -0.958 -0.526 0.295 RESID 89 (G): 0.362 ----- ----- 0.424 ----- 0.229 RESID 90 (K): -0.427 -0.156 ----- 1.094 -1.071 0.703 RESID 91 (S): 2.219 0.276 ----- -0.802 1.267 -0.489 RESID 92 (R): 1.676 -0.076 ----- 1.024 ----- 0.455 RESID 93 (E): -0.901 -0.096 ----- 0.260 -0.468 -0.073 RESID 94 (K): 0.115 0.027 ----- -1.500 -0.576 -0.176 RESID 95 (F): 5.168 -0.197 ----- 1.885 -1.542 1.092 RESID 96 (Q): 1.887 -0.292 ----- 0.993 -1.908 -0.362 RESID 97 (G): 0.145 ----- ----- ----- ----- -0.634 RESID 98 (K): 0.668 -0.214 ----- -0.166 0.451 -0.345 DATA CS_STAT_INFO N RMS: 1.863 ppm Count: 34 Average Difference: 0.086 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 37 Average Difference: 0.087 +/- 0.227 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: 0.880 ppm Count: 35 Average Difference: 0.309 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 32 Average Difference: 0.615 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 34 Average Difference: 0.039 +/- 0.390 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 118.971 3.310 RESID 63 (L): HA 4.228 4.228 4.793 -0.565 RESID 63 (L): CA 55.193 55.193 54.325 0.868 RESID 63 (L): CB 41.424 41.424 41.451 -0.027 RESID 63 (L): H 8.343 8.343 7.777 0.566 RESID 64 (C): N 118.360 118.360 118.523 -0.163 RESID 64 (C): HA 4.466 4.466 4.299 0.167 RESID 64 (C): CA 57.689 57.689 59.764 -2.075 RESID 64 (C): CB 27.515 27.515 28.115 -0.600 RESID 64 (C): H 8.245 8.245 7.716 0.529 RESID 65 (S): N 117.570 117.570 117.044 0.526 RESID 65 (S): HA 4.464 4.464 4.581 -0.117 RESID 65 (S): CA 57.666 57.666 58.063 -0.397 RESID 65 (S): CB 63.162 63.162 63.286 -0.124 RESID 65 (S): H 8.163 8.163 8.149 0.014 RESID 66 (L): N 123.618 123.618 126.339 -2.721 RESID 66 (L): HA 4.268 4.268 4.638 -0.370 RESID 66 (L): CA 52.160 52.160 52.022 0.139 RESID 66 (L): CB 41.303 41.303 42.047 -0.744 RESID 66 (L): H 7.932 7.932 8.096 -0.164 RESID 67 (P): HA 4.323 4.323 4.573 -0.250 RESID 67 (P): CA 61.991 61.991 62.181 -0.190 RESID 67 (P): CB 31.374 31.374 32.311 -0.937 RESID 68 (E): N 121.685 121.685 118.080 3.605 RESID 68 (E): HA 3.999 3.999 4.013 -0.014 RESID 68 (E): CA 57.134 57.134 56.937 0.197 RESID 68 (E): CB 29.156 29.156 29.271 -0.115 RESID 68 (E): H 8.491 8.491 8.445 0.046 RESID 69 (G): N 111.116 111.116 110.940 0.176 RESID 69 (G): CA 44.602 44.602 45.605 -1.003 RESID 69 (G): H 8.648 8.648 8.705 -0.057 RESID 70 (V): N 118.359 118.359 119.088 -0.729 RESID 70 (V): HA 3.900 3.900 4.084 -0.184 RESID 70 (V): CA 61.496 61.496 62.585 -1.089 RESID 70 (V): CB 32.197 32.197 32.994 -0.797 RESID 70 (V): H 7.226 7.226 7.398 -0.172 RESID 71 (D): N 127.269 127.269 127.514 -0.245 RESID 71 (D): HA 4.517 4.517 4.801 -0.284 RESID 71 (D): CA 53.326 53.326 53.026 0.300 RESID 71 (D): CB 41.541 41.541 41.868 -0.327 RESID 71 (D): H 8.683 8.683 8.467 0.215 RESID 72 (Q): N 127.038 127.038 126.357 0.681 RESID 72 (Q): HA 3.818 3.818 3.903 -0.085 RESID 72 (Q): CA 58.673 58.673 59.272 -0.599 RESID 72 (Q): CB 27.944 27.944 28.781 -0.837 RESID 72 (Q): H 8.957 8.957 8.986 -0.029 RESID 73 (E): N 118.406 118.406 118.222 0.184 RESID 73 (E): HA 4.023 4.023 4.060 -0.037 RESID 73 (E): CA 58.188 58.188 59.351 -1.163 RESID 73 (E): CB 28.424 28.424 29.506 -1.082 RESID 73 (E): H 8.230 8.230 8.144 0.086 RESID 74 (V): N 119.834 119.834 118.177 1.657 RESID 74 (V): HA 3.285 3.285 3.890 -0.605 RESID 74 (V): CA 65.383 65.383 63.823 1.560 RESID 74 (V): CB 31.144 31.144 31.382 -0.238 RESID 74 (V): H 7.736 7.736 7.772 -0.036 RESID 75 (F): N 118.185 118.185 121.541 -3.356 RESID 75 (F): HA 3.654 3.654 4.109 -0.455 RESID 75 (F): CA 61.232 61.232 62.115 -0.883 RESID 75 (F): CB 39.626 39.626 39.366 0.260 RESID 75 (F): H 8.224 8.224 8.540 -0.316 RESID 76 (K): N 113.494 113.494 117.452 -3.958 RESID 76 (K): HA 3.795 3.795 4.147 -0.352 RESID 76 (K): CA 57.652 57.652 58.571 -0.919 RESID 76 (K): CB 31.976 31.976 31.685 0.291 RESID 76 (K): H 7.628 7.628 8.610 -0.982 RESID 77 (Q): N 115.735 115.735 117.116 -1.381 RESID 77 (Q): HA 4.198 4.198 4.274 -0.076 RESID 77 (Q): CA 54.467 54.467 56.138 -1.671 RESID 77 (Q): CB 28.671 28.671 29.503 -0.832 RESID 77 (Q): H 7.471 7.471 7.564 -0.093 RESID 78 (L): N 119.615 119.615 121.218 -1.603 RESID 78 (L): HA 4.302 4.302 4.380 -0.078 RESID 78 (L): CA 51.933 51.933 52.790 -0.857 RESID 78 (L): CB 40.173 40.173 41.831 -1.658 RESID 78 (L): H 7.083 7.083 7.323 -0.240 RESID 79 (P): HA 4.468 4.468 4.492 -0.024 RESID 79 (P): CA 61.505 61.505 62.101 -0.596 RESID 79 (P): CB 31.956 31.956 32.563 -0.607 RESID 80 (V): N 122.107 122.107 120.793 1.314 RESID 80 (V): HA 3.708 3.708 3.692 0.016 RESID 80 (V): CA 65.081 65.081 65.452 -0.371 RESID 80 (V): CB 31.171 31.171 31.974 -0.802 RESID 80 (V): H 8.659 8.659 8.486 0.173 RESID 81 (D): N 117.312 117.312 118.180 -0.868 RESID 81 (D): HA 4.354 4.354 4.378 -0.024 RESID 81 (D): CA 55.818 55.818 57.836 -2.018 RESID 81 (D): CB 38.532 38.532 40.293 -1.761 RESID 81 (D): H 8.691 8.691 8.655 0.036 RESID 82 (I): N 121.282 121.282 119.157 2.125 RESID 82 (I): HA 3.835 3.835 3.953 -0.118 RESID 82 (I): CA 63.134 63.134 61.918 1.216 RESID 82 (I): CB 36.622 36.622 37.203 -0.581 RESID 82 (I): H 7.116 7.116 7.341 -0.225 RESID 83 (Q): N 119.414 119.414 119.071 0.343 RESID 83 (Q): HA 3.582 3.582 3.677 -0.095 RESID 83 (Q): CA 59.313 59.313 59.311 0.002 RESID 83 (Q): CB 27.308 27.308 28.614 -1.306 RESID 83 (Q): H 8.039 8.039 7.871 0.168 RESID 84 (E): N 115.831 115.831 118.276 -2.445 RESID 84 (E): HA 3.947 3.947 4.150 -0.203 RESID 84 (E): CA 58.820 58.820 59.045 -0.225 RESID 84 (E): CB 28.961 28.961 28.974 -0.013 RESID 84 (E): H 8.249 8.249 8.323 -0.074 RESID 85 (E): N 121.288 121.288 121.042 0.246 RESID 85 (E): HA 4.001 4.001 4.149 -0.148 RESID 85 (E): CA 58.775 58.775 58.948 -0.173 RESID 85 (E): CB 29.684 29.684 29.879 -0.195 RESID 85 (E): H 7.589 7.589 7.484 0.105 RESID 86 (I): N 120.118 120.118 119.063 1.055 RESID 86 (I): HA 3.779 3.779 3.990 -0.211 RESID 86 (I): CA 63.695 63.695 64.484 -0.789 RESID 86 (I): CB 37.723 37.723 38.222 -0.499 RESID 86 (I): H 8.152 8.152 7.912 0.240 RESID 87 (L): N 118.574 118.574 120.816 -2.242 RESID 87 (L): HA 4.073 4.073 4.261 -0.188 RESID 87 (L): CA 56.500 56.500 57.208 -0.708 RESID 87 (L): CB 41.299 41.299 41.362 -0.063 RESID 87 (L): H 8.266 8.266 7.611 0.655 RESID 88 (S): N 112.968 112.968 113.206 -0.238 RESID 88 (S): HA 4.402 4.402 4.324 0.078 RESID 88 (S): CA 59.317 59.317 60.242 -0.925 RESID 88 (S): CB 63.412 63.412 63.727 -0.316 RESID 88 (S): H 8.081 8.081 7.667 0.414 RESID 89 (G): N 110.018 110.018 107.867 2.151 RESID 89 (G): CA 45.607 45.607 45.313 0.294 RESID 89 (G): H 8.005 8.005 7.570 0.435 RESID 90 (K): N 119.834 119.834 118.969 0.865 RESID 90 (K): HA 4.317 4.317 4.570 -0.253 RESID 90 (K): CA 55.959 55.959 54.596 1.363 RESID 90 (K): CB 32.554 32.554 33.705 -1.151 RESID 90 (K): H 8.008 8.008 7.400 0.608 RESID 91 (S): N 115.231 115.231 113.271 1.960 RESID 91 (S): HA 4.357 4.357 4.106 0.251 RESID 91 (S): CA 58.171 58.171 58.895 -0.724 RESID 91 (S): CB 63.087 63.087 62.006 1.081 RESID 91 (S): H 8.179 8.179 8.705 -0.526 RESID 92 (R): N 122.647 122.647 121.659 0.988 RESID 92 (R): HA 4.275 4.275 4.384 -0.109 RESID 92 (R): CA 55.985 55.985 54.899 1.086 RESID 92 (R): H 8.383 8.383 8.091 0.292 RESID 93 (E): N 120.781 120.781 120.128 0.653 RESID 93 (E): HA 4.055 4.055 4.114 -0.059 RESID 93 (E): CA 56.594 56.594 57.207 -0.613 RESID 93 (E): CB 29.448 29.448 29.572 -0.124 RESID 93 (E): H 8.408 8.408 8.218 0.190 RESID 94 (K): N 120.821 120.821 120.784 0.037 RESID 94 (K): HA 4.198 4.198 4.065 0.133 RESID 94 (K): CA 56.035 56.035 57.628 -1.593 RESID 94 (K): CB 32.172 32.172 32.506 -0.334 RESID 94 (K): H 8.148 8.148 8.288 -0.140 RESID 95 (F): N 120.657 120.657 113.433 7.224 RESID 95 (F): HA 4.562 4.562 4.761 -0.199 RESID 95 (F): CA 57.341 57.341 56.057 1.284 RESID 95 (F): CB 38.844 38.844 40.562 -1.718 RESID 95 (F): H 8.172 8.172 6.990 1.182 RESID 96 (Q): N 121.865 121.865 120.339 1.526 RESID 96 (Q): HA 4.283 4.283 4.468 -0.185 RESID 96 (Q): CA 55.430 55.430 54.953 0.477 RESID 96 (Q): CB 28.936 28.936 29.656 -0.720 RESID 96 (Q): H 8.256 8.256 8.641 -0.385 RESID 97 (G): N 109.195 109.195 111.292 -2.097 RESID 97 (G): H 7.926 7.926 8.639 -0.713 RESID 98 (K): N 120.394 120.394 126.603 -6.209 RESID 98 (K): HA 4.302 4.302 4.561 -0.259 RESID 98 (K): CA 55.640 55.640 56.019 -0.379 RESID 98 (K): CB 32.448 32.448 32.593 -0.145 RESID 98 (K): H 8.145 8.145 8.530 -0.385 N HA C CA CB H RESID 64 (C): -0.163 0.167 ----- -2.075 -0.600 0.529 RESID 65 (S): 0.526 -0.117 ----- -0.397 -0.124 0.014 RESID 66 (L): -2.721 -0.370 ----- 0.139 -0.744 -0.164 RESID 67 (P): ----- -0.250 ----- -0.190 -0.937 ----- RESID 68 (E): 3.605 -0.014 ----- 0.197 -0.115 0.046 RESID 69 (G): 0.176 ----- ----- -1.003 ----- -0.057 RESID 70 (V): -0.729 -0.184 ----- -1.089 -0.797 -0.172 RESID 71 (D): -0.245 -0.284 ----- 0.300 -0.327 0.215 RESID 72 (Q): 0.681 -0.085 ----- -0.599 -0.837 -0.029 RESID 73 (E): 0.184 -0.037 ----- -1.163 -1.082 0.086 RESID 74 (V): 1.657 -0.605 ----- 1.560 -0.238 -0.036 RESID 75 (F): -3.356 -0.455 ----- -0.883 0.260 -0.316 RESID 76 (K): -3.958 -0.352 ----- -0.919 0.291 -0.982 RESID 77 (Q): -1.381 -0.076 ----- -1.671 -0.832 -0.093 RESID 78 (L): -1.603 -0.078 ----- -0.857 -1.658 -0.240 RESID 79 (P): ----- -0.024 ----- -0.596 -0.607 ----- RESID 80 (V): 1.314 0.016 ----- -0.371 -0.802 0.173 RESID 81 (D): -0.868 -0.024 ----- -2.018 -1.761 0.036 RESID 82 (I): 2.125 -0.118 ----- 1.216 -0.581 -0.225 RESID 83 (Q): 0.343 -0.095 ----- 0.002 -1.306 0.168 RESID 84 (E): -2.445 -0.203 ----- -0.225 -0.013 -0.074 RESID 85 (E): 0.246 -0.148 ----- -0.173 -0.195 0.105 RESID 86 (I): 1.055 -0.211 ----- -0.789 -0.499 0.240 RESID 87 (L): -2.242 -0.188 ----- -0.708 -0.063 0.655 RESID 88 (S): -0.238 0.078 ----- -0.925 -0.316 0.414 RESID 89 (G): 2.151 ----- ----- 0.294 ----- 0.435 RESID 90 (K): 0.865 -0.253 ----- 1.363 -1.151 0.608 RESID 91 (S): 1.960 0.251 ----- -0.724 1.081 -0.526 RESID 92 (R): 0.988 -0.109 ----- 1.086 ----- 0.292 RESID 93 (E): 0.653 -0.059 ----- -0.613 -0.124 0.190 RESID 94 (K): 0.037 0.133 ----- -1.593 -0.334 -0.140 RESID 95 (F): 7.224 -0.199 ----- 1.284 -1.718 1.182 RESID 96 (Q): 1.526 -0.185 ----- 0.477 -0.720 -0.385 RESID 97 (G): -2.097 ----- ----- ----- ----- -0.713 RESID 98 (K): -6.209 -0.259 ----- -0.379 -0.145 -0.385 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 34 Average Difference: -0.070 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 37 Average Difference: 0.102 +/- 0.229 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: 0.979 ppm Count: 35 Average Difference: 0.319 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 32 Average Difference: 0.532 +/- 0.614 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 34 Average Difference: -0.042 +/- 0.418 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 119.265 3.016 RESID 63 (L): HA 4.228 4.228 4.488 -0.260 RESID 63 (L): CA 55.193 55.193 54.465 0.728 RESID 63 (L): CB 41.424 41.424 39.953 1.471 RESID 63 (L): H 8.343 8.343 8.462 -0.119 RESID 64 (C): N 118.360 118.360 119.070 -0.710 RESID 64 (C): HA 4.466 4.466 4.390 0.076 RESID 64 (C): CA 57.689 57.689 59.094 -1.405 RESID 64 (C): CB 27.515 27.515 29.406 -1.891 RESID 64 (C): H 8.245 8.245 7.636 0.609 RESID 65 (S): N 117.570 117.570 118.088 -0.518 RESID 65 (S): HA 4.464 4.464 4.663 -0.199 RESID 65 (S): CA 57.666 57.666 57.952 -0.285 RESID 65 (S): CB 63.162 63.162 63.149 0.013 RESID 65 (S): H 8.163 8.163 8.182 -0.019 RESID 66 (L): N 123.618 123.618 126.111 -2.493 RESID 66 (L): HA 4.268 4.268 4.631 -0.363 RESID 66 (L): CA 52.160 52.160 51.991 0.169 RESID 66 (L): CB 41.303 41.303 42.267 -0.963 RESID 66 (L): H 7.932 7.932 8.260 -0.328 RESID 67 (P): HA 4.323 4.323 4.551 -0.228 RESID 67 (P): CA 61.991 61.991 62.259 -0.268 RESID 67 (P): CB 31.374 31.374 32.354 -0.980 RESID 68 (E): N 121.685 121.685 118.946 2.739 RESID 68 (E): HA 3.999 3.999 3.979 0.020 RESID 68 (E): CA 57.134 57.134 56.845 0.289 RESID 68 (E): CB 29.156 29.156 29.103 0.053 RESID 68 (E): H 8.491 8.491 8.396 0.095 RESID 69 (G): N 111.116 111.116 110.504 0.612 RESID 69 (G): CA 44.602 44.602 45.523 -0.921 RESID 69 (G): H 8.648 8.648 8.633 0.015 RESID 70 (V): N 118.359 118.359 118.281 0.078 RESID 70 (V): HA 3.900 3.900 3.985 -0.085 RESID 70 (V): CA 61.496 61.496 62.796 -1.300 RESID 70 (V): CB 32.197 32.197 32.902 -0.705 RESID 70 (V): H 7.226 7.226 7.175 0.051 RESID 71 (D): N 127.269 127.269 126.988 0.281 RESID 71 (D): HA 4.517 4.517 4.765 -0.248 RESID 71 (D): CA 53.326 53.326 53.109 0.217 RESID 71 (D): CB 41.541 41.541 41.967 -0.426 RESID 71 (D): H 8.683 8.683 8.448 0.235 RESID 72 (Q): N 127.038 127.038 125.485 1.553 RESID 72 (Q): HA 3.818 3.818 3.929 -0.111 RESID 72 (Q): CA 58.673 58.673 59.407 -0.734 RESID 72 (Q): CB 27.944 27.944 28.846 -0.902 RESID 72 (Q): H 8.957 8.957 8.976 -0.019 RESID 73 (E): N 118.406 118.406 118.610 -0.204 RESID 73 (E): HA 4.023 4.023 4.057 -0.034 RESID 73 (E): CA 58.188 58.188 59.250 -1.062 RESID 73 (E): CB 28.424 28.424 29.462 -1.038 RESID 73 (E): H 8.230 8.230 8.148 0.082 RESID 74 (V): N 119.834 119.834 118.697 1.137 RESID 74 (V): HA 3.285 3.285 3.797 -0.512 RESID 74 (V): CA 65.383 65.383 65.896 -0.513 RESID 74 (V): CB 31.144 31.144 31.960 -0.816 RESID 74 (V): H 7.736 7.736 8.246 -0.510 RESID 75 (F): N 118.185 118.185 120.674 -2.489 RESID 75 (F): HA 3.654 3.654 4.111 -0.457 RESID 75 (F): CA 61.232 61.232 62.098 -0.866 RESID 75 (F): CB 39.626 39.626 39.385 0.241 RESID 75 (F): H 8.224 8.224 8.450 -0.226 RESID 76 (K): N 113.494 113.494 117.515 -4.021 RESID 76 (K): HA 3.795 3.795 4.114 -0.319 RESID 76 (K): CA 57.652 57.652 58.563 -0.911 RESID 76 (K): CB 31.976 31.976 31.645 0.331 RESID 76 (K): H 7.628 7.628 8.533 -0.905 RESID 77 (Q): N 115.735 115.735 117.155 -1.420 RESID 77 (Q): HA 4.198 4.198 4.260 -0.062 RESID 77 (Q): CA 54.467 54.467 56.192 -1.725 RESID 77 (Q): CB 28.671 28.671 29.464 -0.793 RESID 77 (Q): H 7.471 7.471 7.563 -0.092 RESID 78 (L): N 119.615 119.615 121.158 -1.543 RESID 78 (L): HA 4.302 4.302 4.393 -0.091 RESID 78 (L): CA 51.933 51.933 52.725 -0.792 RESID 78 (L): CB 40.173 40.173 41.793 -1.620 RESID 78 (L): H 7.083 7.083 7.341 -0.258 RESID 79 (P): HA 4.468 4.468 4.499 -0.031 RESID 79 (P): CA 61.505 61.505 62.144 -0.639 RESID 79 (P): CB 31.956 31.956 32.594 -0.638 RESID 80 (V): N 122.107 122.107 121.163 0.944 RESID 80 (V): HA 3.708 3.708 3.684 0.024 RESID 80 (V): CA 65.081 65.081 65.849 -0.768 RESID 80 (V): CB 31.171 31.171 31.997 -0.826 RESID 80 (V): H 8.659 8.659 8.525 0.134 RESID 81 (D): N 117.312 117.312 118.685 -1.373 RESID 81 (D): HA 4.354 4.354 4.378 -0.024 RESID 81 (D): CA 55.818 55.818 57.605 -1.787 RESID 81 (D): CB 38.532 38.532 39.881 -1.349 RESID 81 (D): H 8.691 8.691 8.811 -0.120 RESID 82 (I): N 121.282 121.282 119.599 1.683 RESID 82 (I): HA 3.835 3.835 3.978 -0.143 RESID 82 (I): CA 63.134 63.134 61.979 1.155 RESID 82 (I): CB 36.622 36.622 37.268 -0.646 RESID 82 (I): H 7.116 7.116 7.367 -0.251 RESID 83 (Q): N 119.414 119.414 119.913 -0.499 RESID 83 (Q): HA 3.582 3.582 3.604 -0.022 RESID 83 (Q): CA 59.313 59.313 59.719 -0.406 RESID 83 (Q): CB 27.308 27.308 28.645 -1.337 RESID 83 (Q): H 8.039 8.039 7.972 0.067 RESID 84 (E): N 115.831 115.831 118.864 -3.033 RESID 84 (E): HA 3.947 3.947 4.032 -0.085 RESID 84 (E): CA 58.820 58.820 59.495 -0.675 RESID 84 (E): CB 28.961 28.961 28.596 0.364 RESID 84 (E): H 8.249 8.249 8.605 -0.356 RESID 85 (E): N 121.288 121.288 120.422 0.866 RESID 85 (E): HA 4.001 4.001 4.098 -0.097 RESID 85 (E): CA 58.775 58.775 59.103 -0.328 RESID 85 (E): CB 29.684 29.684 29.697 -0.013 RESID 85 (E): H 7.589 7.589 7.485 0.104 RESID 86 (I): N 120.118 120.118 119.049 1.069 RESID 86 (I): HA 3.779 3.779 3.959 -0.180 RESID 86 (I): CA 63.695 63.695 64.610 -0.915 RESID 86 (I): CB 37.723 37.723 38.351 -0.628 RESID 86 (I): H 8.152 8.152 7.905 0.247 RESID 87 (L): N 118.574 118.574 120.267 -1.693 RESID 87 (L): HA 4.073 4.073 4.246 -0.173 RESID 87 (L): CA 56.500 56.500 57.159 -0.659 RESID 87 (L): CB 41.299 41.299 41.319 -0.020 RESID 87 (L): H 8.266 8.266 8.274 -0.008 RESID 88 (S): N 112.968 112.968 112.309 0.659 RESID 88 (S): HA 4.402 4.402 4.333 0.069 RESID 88 (S): CA 59.317 59.317 60.461 -1.144 RESID 88 (S): CB 63.412 63.412 63.924 -0.512 RESID 88 (S): H 8.081 8.081 8.096 -0.015 RESID 89 (G): N 110.018 110.018 108.786 1.232 RESID 89 (G): CA 45.607 45.607 45.333 0.274 RESID 89 (G): H 8.005 8.005 7.448 0.557 RESID 90 (K): N 119.834 119.834 119.115 0.719 RESID 90 (K): HA 4.317 4.317 4.583 -0.266 RESID 90 (K): CA 55.959 55.959 54.768 1.191 RESID 90 (K): CB 32.554 32.554 33.781 -1.227 RESID 90 (K): H 8.008 8.008 7.363 0.645 RESID 91 (S): N 115.231 115.231 113.158 2.073 RESID 91 (S): HA 4.357 4.357 4.107 0.250 RESID 91 (S): CA 58.171 58.171 59.442 -1.271 RESID 91 (S): CB 63.087 63.087 61.737 1.350 RESID 91 (S): H 8.179 8.179 8.682 -0.503 RESID 92 (R): N 122.647 122.647 120.035 2.612 RESID 92 (R): HA 4.275 4.275 4.341 -0.066 RESID 92 (R): CA 55.985 55.985 54.878 1.107 RESID 92 (R): H 8.383 8.383 7.982 0.401 RESID 93 (E): N 120.781 120.781 118.683 2.098 RESID 93 (E): HA 4.055 4.055 4.290 -0.235 RESID 93 (E): CA 56.594 56.594 56.345 0.249 RESID 93 (E): CB 29.448 29.448 29.464 -0.016 RESID 93 (E): H 8.408 8.408 8.132 0.276 RESID 94 (K): N 120.821 120.821 120.335 0.486 RESID 94 (K): HA 4.198 4.198 4.242 -0.044 RESID 94 (K): CA 56.035 56.035 57.301 -1.266 RESID 94 (K): CB 32.172 32.172 32.620 -0.448 RESID 94 (K): H 8.148 8.148 8.161 -0.013 RESID 95 (F): N 120.657 120.657 117.451 3.206 RESID 95 (F): HA 4.562 4.562 4.943 -0.381 RESID 95 (F): CA 57.341 57.341 55.708 1.633 RESID 95 (F): CB 38.844 38.844 39.394 -0.550 RESID 95 (F): H 8.172 8.172 6.821 1.351 RESID 96 (Q): N 121.865 121.865 120.147 1.718 RESID 96 (Q): HA 4.283 4.283 4.343 -0.060 RESID 96 (Q): CA 55.430 55.430 55.667 -0.237 RESID 96 (Q): CB 28.936 28.936 28.422 0.514 RESID 96 (Q): H 8.256 8.256 8.754 -0.498 RESID 97 (G): N 109.195 109.195 111.030 -1.835 RESID 97 (G): H 7.926 7.926 8.557 -0.631 RESID 98 (K): N 120.394 120.394 126.582 -6.188 RESID 98 (K): HA 4.302 4.302 4.148 0.154 RESID 98 (K): CA 55.640 55.640 56.764 -1.125 RESID 98 (K): CB 32.448 32.448 31.514 0.934 RESID 98 (K): H 8.145 8.145 8.483 -0.338 N HA C CA CB H RESID 64 (C): -0.710 0.076 ----- -1.405 -1.891 0.609 RESID 65 (S): -0.518 -0.199 ----- -0.285 0.013 -0.019 RESID 66 (L): -2.493 -0.363 ----- 0.169 -0.963 -0.328 RESID 67 (P): ----- -0.228 ----- -0.268 -0.980 ----- RESID 68 (E): 2.739 0.020 ----- 0.289 0.053 0.095 RESID 69 (G): 0.612 ----- ----- -0.921 ----- 0.015 RESID 70 (V): 0.078 -0.085 ----- -1.300 -0.705 0.051 RESID 71 (D): 0.281 -0.248 ----- 0.217 -0.426 0.235 RESID 72 (Q): 1.553 -0.111 ----- -0.734 -0.902 -0.019 RESID 73 (E): -0.204 -0.034 ----- -1.062 -1.038 0.082 RESID 74 (V): 1.137 -0.512 ----- -0.513 -0.816 -0.510 RESID 75 (F): -2.489 -0.457 ----- -0.866 0.241 -0.226 RESID 76 (K): -4.021 -0.319 ----- -0.911 0.331 -0.905 RESID 77 (Q): -1.420 -0.062 ----- -1.725 -0.793 -0.092 RESID 78 (L): -1.543 -0.091 ----- -0.792 -1.620 -0.258 RESID 79 (P): ----- -0.031 ----- -0.639 -0.638 ----- RESID 80 (V): 0.944 0.024 ----- -0.768 -0.826 0.134 RESID 81 (D): -1.373 -0.024 ----- -1.787 -1.349 -0.120 RESID 82 (I): 1.683 -0.143 ----- 1.155 -0.646 -0.251 RESID 83 (Q): -0.499 -0.022 ----- -0.406 -1.337 0.067 RESID 84 (E): -3.033 -0.085 ----- -0.675 0.364 -0.356 RESID 85 (E): 0.866 -0.097 ----- -0.328 -0.013 0.104 RESID 86 (I): 1.069 -0.180 ----- -0.915 -0.628 0.247 RESID 87 (L): -1.693 -0.173 ----- -0.659 -0.020 -0.008 RESID 88 (S): 0.659 0.069 ----- -1.144 -0.512 -0.015 RESID 89 (G): 1.232 ----- ----- 0.274 ----- 0.557 RESID 90 (K): 0.719 -0.266 ----- 1.191 -1.227 0.645 RESID 91 (S): 2.073 0.250 ----- -1.271 1.350 -0.503 RESID 92 (R): 2.612 -0.066 ----- 1.107 ----- 0.401 RESID 93 (E): 2.098 -0.235 ----- 0.249 -0.016 0.276 RESID 94 (K): 0.486 -0.044 ----- -1.266 -0.448 -0.013 RESID 95 (F): 3.206 -0.381 ----- 1.633 -0.550 1.351 RESID 96 (Q): 1.718 -0.060 ----- -0.237 0.514 -0.498 RESID 97 (G): -1.835 ----- ----- ----- ----- -0.631 RESID 98 (K): -6.188 0.154 ----- -1.125 0.934 -0.338 DATA CS_STAT_INFO N RMS: 2.083 ppm Count: 34 Average Difference: -0.022 +/- 2.114 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 37 Average Difference: 0.085 +/- 0.206 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: 0.946 ppm Count: 35 Average Difference: 0.428 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 32 Average Difference: 0.409 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 34 Average Difference: 0.010 +/- 0.422 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.223 1.058 RESID 63 (L): HA 4.228 4.228 4.480 -0.252 RESID 63 (L): CA 55.193 55.193 54.439 0.754 RESID 63 (L): CB 41.424 41.424 40.251 1.173 RESID 63 (L): H 8.343 8.343 8.226 0.117 RESID 64 (C): N 118.360 118.360 118.099 0.261 RESID 64 (C): HA 4.466 4.466 4.426 0.040 RESID 64 (C): CA 57.689 57.689 59.277 -1.588 RESID 64 (C): CB 27.515 27.515 29.093 -1.579 RESID 64 (C): H 8.245 8.245 7.898 0.347 RESID 65 (S): N 117.570 117.570 116.267 1.303 RESID 65 (S): HA 4.464 4.464 4.604 -0.140 RESID 65 (S): CA 57.666 57.666 57.806 -0.140 RESID 65 (S): CB 63.162 63.162 63.421 -0.259 RESID 65 (S): H 8.163 8.163 8.000 0.163 RESID 66 (L): N 123.618 123.618 126.339 -2.721 RESID 66 (L): HA 4.268 4.268 4.596 -0.328 RESID 66 (L): CA 52.160 52.160 51.937 0.223 RESID 66 (L): CB 41.303 41.303 41.995 -0.692 RESID 66 (L): H 7.932 7.932 8.274 -0.342 RESID 67 (P): HA 4.323 4.323 4.567 -0.244 RESID 67 (P): CA 61.991 61.991 62.180 -0.189 RESID 67 (P): CB 31.374 31.374 32.315 -0.941 RESID 68 (E): N 121.685 121.685 117.917 3.768 RESID 68 (E): HA 3.999 3.999 4.025 -0.026 RESID 68 (E): CA 57.134 57.134 56.990 0.144 RESID 68 (E): CB 29.156 29.156 29.354 -0.198 RESID 68 (E): H 8.491 8.491 8.481 0.010 RESID 69 (G): N 111.116 111.116 110.678 0.438 RESID 69 (G): CA 44.602 44.602 45.621 -1.019 RESID 69 (G): H 8.648 8.648 8.698 -0.050 RESID 70 (V): N 118.359 118.359 119.078 -0.719 RESID 70 (V): HA 3.900 3.900 4.115 -0.215 RESID 70 (V): CA 61.496 61.496 62.516 -1.020 RESID 70 (V): CB 32.197 32.197 33.016 -0.819 RESID 70 (V): H 7.226 7.226 7.389 -0.163 RESID 71 (D): N 127.269 127.269 127.550 -0.281 RESID 71 (D): HA 4.517 4.517 4.792 -0.275 RESID 71 (D): CA 53.326 53.326 52.959 0.367 RESID 71 (D): CB 41.541 41.541 41.908 -0.367 RESID 71 (D): H 8.683 8.683 8.496 0.187 RESID 72 (Q): N 127.038 127.038 125.549 1.489 RESID 72 (Q): HA 3.818 3.818 3.944 -0.126 RESID 72 (Q): CA 58.673 58.673 59.027 -0.354 RESID 72 (Q): CB 27.944 27.944 28.776 -0.832 RESID 72 (Q): H 8.957 8.957 8.963 -0.006 RESID 73 (E): N 118.406 118.406 118.688 -0.282 RESID 73 (E): HA 4.023 4.023 4.064 -0.041 RESID 73 (E): CA 58.188 58.188 59.258 -1.071 RESID 73 (E): CB 28.424 28.424 29.403 -0.979 RESID 73 (E): H 8.230 8.230 8.130 0.100 RESID 74 (V): N 119.834 119.834 118.363 1.471 RESID 74 (V): HA 3.285 3.285 3.822 -0.537 RESID 74 (V): CA 65.383 65.383 65.731 -0.348 RESID 74 (V): CB 31.144 31.144 31.718 -0.574 RESID 74 (V): H 7.736 7.736 7.983 -0.247 RESID 75 (F): N 118.185 118.185 121.019 -2.834 RESID 75 (F): HA 3.654 3.654 4.121 -0.467 RESID 75 (F): CA 61.232 61.232 62.213 -0.981 RESID 75 (F): CB 39.626 39.626 39.292 0.334 RESID 75 (F): H 8.224 8.224 8.560 -0.336 RESID 76 (K): N 113.494 113.494 117.281 -3.787 RESID 76 (K): HA 3.795 3.795 4.124 -0.329 RESID 76 (K): CA 57.652 57.652 58.541 -0.888 RESID 76 (K): CB 31.976 31.976 31.605 0.371 RESID 76 (K): H 7.628 7.628 8.539 -0.911 RESID 77 (Q): N 115.735 115.735 117.156 -1.421 RESID 77 (Q): HA 4.198 4.198 4.262 -0.064 RESID 77 (Q): CA 54.467 54.467 56.185 -1.718 RESID 77 (Q): CB 28.671 28.671 29.499 -0.828 RESID 77 (Q): H 7.471 7.471 7.535 -0.064 RESID 78 (L): N 119.615 119.615 121.158 -1.543 RESID 78 (L): HA 4.302 4.302 4.400 -0.098 RESID 78 (L): CA 51.933 51.933 52.708 -0.775 RESID 78 (L): CB 40.173 40.173 41.824 -1.651 RESID 78 (L): H 7.083 7.083 7.298 -0.215 RESID 79 (P): HA 4.468 4.468 4.506 -0.038 RESID 79 (P): CA 61.505 61.505 62.055 -0.550 RESID 79 (P): CB 31.956 31.956 32.506 -0.550 RESID 80 (V): N 122.107 122.107 121.117 0.990 RESID 80 (V): HA 3.708 3.708 3.720 -0.012 RESID 80 (V): CA 65.081 65.081 65.341 -0.260 RESID 80 (V): CB 31.171 31.171 31.680 -0.509 RESID 80 (V): H 8.659 8.659 8.541 0.118 RESID 81 (D): N 117.312 117.312 119.076 -1.764 RESID 81 (D): HA 4.354 4.354 4.401 -0.047 RESID 81 (D): CA 55.818 55.818 57.691 -1.873 RESID 81 (D): CB 38.532 38.532 40.187 -1.655 RESID 81 (D): H 8.691 8.691 8.745 -0.054 RESID 82 (I): N 121.282 121.282 119.144 2.138 RESID 82 (I): HA 3.835 3.835 3.928 -0.093 RESID 82 (I): CA 63.134 63.134 61.684 1.450 RESID 82 (I): CB 36.622 36.622 37.055 -0.433 RESID 82 (I): H 7.116 7.116 7.406 -0.290 RESID 83 (Q): N 119.414 119.414 119.949 -0.535 RESID 83 (Q): HA 3.582 3.582 3.643 -0.061 RESID 83 (Q): CA 59.313 59.313 59.680 -0.367 RESID 83 (Q): CB 27.308 27.308 28.678 -1.370 RESID 83 (Q): H 8.039 8.039 7.860 0.179 RESID 84 (E): N 115.831 115.831 119.211 -3.380 RESID 84 (E): HA 3.947 3.947 4.021 -0.074 RESID 84 (E): CA 58.820 58.820 59.481 -0.661 RESID 84 (E): CB 28.961 28.961 28.614 0.347 RESID 84 (E): H 8.249 8.249 8.524 -0.275 RESID 85 (E): N 121.288 121.288 119.888 1.400 RESID 85 (E): HA 4.001 4.001 4.080 -0.079 RESID 85 (E): CA 58.775 58.775 58.888 -0.113 RESID 85 (E): CB 29.684 29.684 29.750 -0.066 RESID 85 (E): H 7.589 7.589 7.539 0.050 RESID 86 (I): N 120.118 120.118 119.091 1.027 RESID 86 (I): HA 3.779 3.779 3.912 -0.133 RESID 86 (I): CA 63.695 63.695 64.583 -0.888 RESID 86 (I): CB 37.723 37.723 38.358 -0.635 RESID 86 (I): H 8.152 8.152 7.756 0.396 RESID 87 (L): N 118.574 118.574 121.820 -3.246 RESID 87 (L): HA 4.073 4.073 4.190 -0.117 RESID 87 (L): CA 56.500 56.500 57.541 -1.041 RESID 87 (L): CB 41.299 41.299 40.818 0.481 RESID 87 (L): H 8.266 8.266 8.556 -0.290 RESID 88 (S): N 112.968 112.968 111.529 1.439 RESID 88 (S): HA 4.402 4.402 4.419 -0.017 RESID 88 (S): CA 59.317 59.317 59.807 -0.490 RESID 88 (S): CB 63.412 63.412 64.120 -0.708 RESID 88 (S): H 8.081 8.081 7.871 0.210 RESID 89 (G): N 110.018 110.018 108.322 1.696 RESID 89 (G): CA 45.607 45.607 45.199 0.408 RESID 89 (G): H 8.005 8.005 8.299 -0.294 RESID 90 (K): N 119.834 119.834 121.282 -1.448 RESID 90 (K): HA 4.317 4.317 4.306 0.011 RESID 90 (K): CA 55.959 55.959 56.096 -0.137 RESID 90 (K): CB 32.554 32.554 32.640 -0.086 RESID 90 (K): H 8.008 8.008 7.810 0.198 RESID 91 (S): N 115.231 115.231 113.048 2.183 RESID 91 (S): HA 4.357 4.357 4.177 0.180 RESID 91 (S): CA 58.171 58.171 58.879 -0.708 RESID 91 (S): CB 63.087 63.087 62.334 0.753 RESID 91 (S): H 8.179 8.179 8.616 -0.437 RESID 92 (R): N 122.647 122.647 120.047 2.600 RESID 92 (R): HA 4.275 4.275 4.363 -0.088 RESID 92 (R): CA 55.985 55.985 55.185 0.800 RESID 92 (R): H 8.383 8.383 7.943 0.440 RESID 93 (E): N 120.781 120.781 121.724 -0.943 RESID 93 (E): HA 4.055 4.055 4.129 -0.074 RESID 93 (E): CA 56.594 56.594 57.098 -0.504 RESID 93 (E): CB 29.448 29.448 29.504 -0.056 RESID 93 (E): H 8.408 8.408 8.378 0.030 RESID 94 (K): N 120.821 120.821 121.063 -0.242 RESID 94 (K): HA 4.198 4.198 4.126 0.072 RESID 94 (K): CA 56.035 56.035 57.790 -1.755 RESID 94 (K): CB 32.172 32.172 32.415 -0.243 RESID 94 (K): H 8.148 8.148 8.035 0.113 RESID 95 (F): N 120.657 120.657 113.368 7.289 RESID 95 (F): HA 4.562 4.562 4.761 -0.199 RESID 95 (F): CA 57.341 57.341 56.364 0.977 RESID 95 (F): CB 38.844 38.844 40.622 -1.778 RESID 95 (F): H 8.172 8.172 7.010 1.162 RESID 96 (Q): N 121.865 121.865 118.812 3.053 RESID 96 (Q): HA 4.283 4.283 4.530 -0.247 RESID 96 (Q): CA 55.430 55.430 54.308 1.122 RESID 96 (Q): CB 28.936 28.936 31.198 -2.262 RESID 96 (Q): H 8.256 8.256 8.526 -0.270 RESID 97 (G): N 109.195 109.195 109.260 -0.065 RESID 97 (G): H 7.926 7.926 8.514 -0.588 RESID 98 (K): N 120.394 120.394 124.454 -4.060 RESID 98 (K): HA 4.302 4.302 4.588 -0.286 RESID 98 (K): CA 55.640 55.640 55.304 0.335 RESID 98 (K): CB 32.448 32.448 31.719 0.729 RESID 98 (K): H 8.145 8.145 8.319 -0.174 N HA C CA CB H RESID 64 (C): 0.261 0.040 ----- -1.588 -1.579 0.347 RESID 65 (S): 1.303 -0.140 ----- -0.140 -0.259 0.163 RESID 66 (L): -2.721 -0.328 ----- 0.223 -0.692 -0.342 RESID 67 (P): ----- -0.244 ----- -0.189 -0.941 ----- RESID 68 (E): 3.768 -0.026 ----- 0.144 -0.198 0.010 RESID 69 (G): 0.438 ----- ----- -1.019 ----- -0.050 RESID 70 (V): -0.719 -0.215 ----- -1.020 -0.819 -0.163 RESID 71 (D): -0.281 -0.275 ----- 0.367 -0.367 0.187 RESID 72 (Q): 1.489 -0.126 ----- -0.354 -0.832 -0.006 RESID 73 (E): -0.282 -0.041 ----- -1.071 -0.979 0.100 RESID 74 (V): 1.471 -0.537 ----- -0.348 -0.574 -0.247 RESID 75 (F): -2.834 -0.467 ----- -0.981 0.334 -0.336 RESID 76 (K): -3.787 -0.329 ----- -0.888 0.371 -0.911 RESID 77 (Q): -1.421 -0.064 ----- -1.718 -0.828 -0.064 RESID 78 (L): -1.543 -0.098 ----- -0.775 -1.651 -0.215 RESID 79 (P): ----- -0.038 ----- -0.550 -0.550 ----- RESID 80 (V): 0.990 -0.012 ----- -0.260 -0.509 0.118 RESID 81 (D): -1.764 -0.047 ----- -1.873 -1.655 -0.054 RESID 82 (I): 2.138 -0.093 ----- 1.450 -0.433 -0.290 RESID 83 (Q): -0.535 -0.061 ----- -0.367 -1.370 0.179 RESID 84 (E): -3.380 -0.074 ----- -0.661 0.347 -0.275 RESID 85 (E): 1.400 -0.079 ----- -0.113 -0.066 0.050 RESID 86 (I): 1.027 -0.133 ----- -0.888 -0.635 0.396 RESID 87 (L): -3.246 -0.117 ----- -1.041 0.481 -0.290 RESID 88 (S): 1.439 -0.017 ----- -0.490 -0.708 0.210 RESID 89 (G): 1.696 ----- ----- 0.408 ----- -0.294 RESID 90 (K): -1.448 0.011 ----- -0.137 -0.086 0.198 RESID 91 (S): 2.183 0.180 ----- -0.708 0.753 -0.437 RESID 92 (R): 2.600 -0.088 ----- 0.800 ----- 0.440 RESID 93 (E): -0.943 -0.074 ----- -0.504 -0.056 0.030 RESID 94 (K): -0.242 0.072 ----- -1.755 -0.243 0.113 RESID 95 (F): 7.289 -0.199 ----- 0.977 -1.778 1.162 RESID 96 (Q): 3.053 -0.247 ----- 1.122 -2.262 -0.270 RESID 97 (G): -0.065 ----- ----- ----- ----- -0.588 RESID 98 (K): -4.060 -0.286 ----- 0.335 0.729 -0.174 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 34 Average Difference: -0.127 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 37 Average Difference: 0.087 +/- 0.202 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: 0.891 ppm Count: 35 Average Difference: 0.367 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 32 Average Difference: 0.496 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 34 Average Difference: 0.035 +/- 0.356 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 120.624 1.657 RESID 63 (L): HA 4.228 4.228 4.318 -0.090 RESID 63 (L): CA 55.193 55.193 54.601 0.592 RESID 63 (L): CB 41.424 41.424 40.197 1.227 RESID 63 (L): H 8.343 8.343 8.272 0.071 RESID 64 (C): N 118.360 118.360 119.058 -0.698 RESID 64 (C): HA 4.466 4.466 4.511 -0.045 RESID 64 (C): CA 57.689 57.689 58.712 -1.024 RESID 64 (C): CB 27.515 27.515 29.414 -1.899 RESID 64 (C): H 8.245 8.245 7.819 0.426 RESID 65 (S): N 117.570 117.570 117.467 0.103 RESID 65 (S): HA 4.464 4.464 4.641 -0.177 RESID 65 (S): CA 57.666 57.666 57.788 -0.122 RESID 65 (S): CB 63.162 63.162 63.234 -0.072 RESID 65 (S): H 8.163 8.163 8.015 0.148 RESID 66 (L): N 123.618 123.618 125.700 -2.082 RESID 66 (L): HA 4.268 4.268 4.635 -0.367 RESID 66 (L): CA 52.160 52.160 51.901 0.259 RESID 66 (L): CB 41.303 41.303 42.309 -1.006 RESID 66 (L): H 7.932 7.932 8.225 -0.293 RESID 67 (P): HA 4.323 4.323 4.586 -0.263 RESID 67 (P): CA 61.991 61.991 62.271 -0.280 RESID 67 (P): CB 31.374 31.374 32.531 -1.157 RESID 68 (E): N 121.685 121.685 118.865 2.820 RESID 68 (E): HA 3.999 3.999 4.011 -0.012 RESID 68 (E): CA 57.134 57.134 56.798 0.336 RESID 68 (E): CB 29.156 29.156 29.153 0.003 RESID 68 (E): H 8.491 8.491 8.531 -0.040 RESID 69 (G): N 111.116 111.116 110.994 0.122 RESID 69 (G): CA 44.602 44.602 45.513 -0.910 RESID 69 (G): H 8.648 8.648 8.658 -0.010 RESID 70 (V): N 118.359 118.359 119.616 -1.257 RESID 70 (V): HA 3.900 3.900 4.036 -0.136 RESID 70 (V): CA 61.496 61.496 62.382 -0.886 RESID 70 (V): CB 32.197 32.197 33.021 -0.824 RESID 70 (V): H 7.226 7.226 7.346 -0.120 RESID 71 (D): N 127.269 127.269 128.062 -0.793 RESID 71 (D): HA 4.517 4.517 4.752 -0.235 RESID 71 (D): CA 53.326 53.326 52.853 0.473 RESID 71 (D): CB 41.541 41.541 42.009 -0.468 RESID 71 (D): H 8.683 8.683 8.386 0.297 RESID 72 (Q): N 127.038 127.038 125.801 1.237 RESID 72 (Q): HA 3.818 3.818 3.959 -0.141 RESID 72 (Q): CA 58.673 58.673 58.774 -0.101 RESID 72 (Q): CB 27.944 27.944 28.689 -0.745 RESID 72 (Q): H 8.957 8.957 8.963 -0.006 RESID 73 (E): N 118.406 118.406 118.361 0.045 RESID 73 (E): HA 4.023 4.023 4.073 -0.050 RESID 73 (E): CA 58.188 58.188 59.334 -1.146 RESID 73 (E): CB 28.424 28.424 29.502 -1.078 RESID 73 (E): H 8.230 8.230 8.132 0.098 RESID 74 (V): N 119.834 119.834 118.718 1.116 RESID 74 (V): HA 3.285 3.285 3.796 -0.511 RESID 74 (V): CA 65.383 65.383 65.882 -0.499 RESID 74 (V): CB 31.144 31.144 32.006 -0.862 RESID 74 (V): H 7.736 7.736 7.663 0.073 RESID 75 (F): N 118.185 118.185 120.854 -2.669 RESID 75 (F): HA 3.654 3.654 4.108 -0.454 RESID 75 (F): CA 61.232 61.232 62.084 -0.852 RESID 75 (F): CB 39.626 39.626 39.413 0.213 RESID 75 (F): H 8.224 8.224 8.524 -0.300 RESID 76 (K): N 113.494 113.494 117.442 -3.948 RESID 76 (K): HA 3.795 3.795 4.128 -0.333 RESID 76 (K): CA 57.652 57.652 58.575 -0.923 RESID 76 (K): CB 31.976 31.976 31.680 0.296 RESID 76 (K): H 7.628 7.628 8.565 -0.937 RESID 77 (Q): N 115.735 115.735 117.177 -1.442 RESID 77 (Q): HA 4.198 4.198 4.253 -0.055 RESID 77 (Q): CA 54.467 54.467 56.248 -1.781 RESID 77 (Q): CB 28.671 28.671 29.459 -0.788 RESID 77 (Q): H 7.471 7.471 7.556 -0.084 RESID 78 (L): N 119.615 119.615 121.104 -1.489 RESID 78 (L): HA 4.302 4.302 4.372 -0.070 RESID 78 (L): CA 51.933 51.933 52.680 -0.747 RESID 78 (L): CB 40.173 40.173 41.839 -1.666 RESID 78 (L): H 7.083 7.083 7.290 -0.207 RESID 79 (P): HA 4.468 4.468 4.547 -0.079 RESID 79 (P): CA 61.505 61.505 62.242 -0.737 RESID 79 (P): CB 31.956 31.956 32.610 -0.654 RESID 80 (V): N 122.107 122.107 121.937 0.170 RESID 80 (V): HA 3.708 3.708 3.876 -0.168 RESID 80 (V): CA 65.081 65.081 65.438 -0.356 RESID 80 (V): CB 31.171 31.171 32.057 -0.886 RESID 80 (V): H 8.659 8.659 8.558 0.101 RESID 81 (D): N 117.312 117.312 119.058 -1.746 RESID 81 (D): HA 4.354 4.354 4.516 -0.162 RESID 81 (D): CA 55.818 55.818 57.714 -1.896 RESID 81 (D): CB 38.532 38.532 40.137 -1.605 RESID 81 (D): H 8.691 8.691 8.604 0.087 RESID 82 (I): N 121.282 121.282 119.315 1.967 RESID 82 (I): HA 3.835 3.835 3.806 0.029 RESID 82 (I): CA 63.134 63.134 63.053 0.080 RESID 82 (I): CB 36.622 36.622 37.219 -0.597 RESID 82 (I): H 7.116 7.116 7.713 -0.597 RESID 83 (Q): N 119.414 119.414 119.448 -0.034 RESID 83 (Q): HA 3.582 3.582 3.641 -0.059 RESID 83 (Q): CA 59.313 59.313 59.511 -0.198 RESID 83 (Q): CB 27.308 27.308 28.534 -1.226 RESID 83 (Q): H 8.039 8.039 7.867 0.172 RESID 84 (E): N 115.831 115.831 118.569 -2.738 RESID 84 (E): HA 3.947 3.947 4.028 -0.081 RESID 84 (E): CA 58.820 58.820 59.325 -0.505 RESID 84 (E): CB 28.961 28.961 28.907 0.054 RESID 84 (E): H 8.249 8.249 8.631 -0.382 RESID 85 (E): N 121.288 121.288 120.555 0.733 RESID 85 (E): HA 4.001 4.001 4.135 -0.134 RESID 85 (E): CA 58.775 58.775 58.903 -0.128 RESID 85 (E): CB 29.684 29.684 29.796 -0.112 RESID 85 (E): H 7.589 7.589 7.357 0.232 RESID 86 (I): N 120.118 120.118 119.856 0.262 RESID 86 (I): HA 3.779 3.779 3.766 0.013 RESID 86 (I): CA 63.695 63.695 65.388 -1.693 RESID 86 (I): CB 37.723 37.723 38.253 -0.530 RESID 86 (I): H 8.152 8.152 7.935 0.217 RESID 87 (L): N 118.574 118.574 118.318 0.256 RESID 87 (L): HA 4.073 4.073 4.178 -0.105 RESID 87 (L): CA 56.500 56.500 57.225 -0.725 RESID 87 (L): CB 41.299 41.299 42.344 -1.045 RESID 87 (L): H 8.266 8.266 7.963 0.303 RESID 88 (S): N 112.968 112.968 112.439 0.529 RESID 88 (S): HA 4.402 4.402 4.297 0.105 RESID 88 (S): CA 59.317 59.317 59.756 -0.439 RESID 88 (S): CB 63.412 63.412 63.363 0.049 RESID 88 (S): H 8.081 8.081 7.531 0.550 RESID 89 (G): N 110.018 110.018 109.582 0.436 RESID 89 (G): CA 45.607 45.607 45.168 0.439 RESID 89 (G): H 8.005 8.005 7.710 0.295 RESID 90 (K): N 119.834 119.834 119.483 0.351 RESID 90 (K): HA 4.317 4.317 4.596 -0.279 RESID 90 (K): CA 55.959 55.959 55.017 0.943 RESID 90 (K): CB 32.554 32.554 33.776 -1.222 RESID 90 (K): H 8.008 8.008 7.338 0.670 RESID 91 (S): N 115.231 115.231 113.039 2.192 RESID 91 (S): HA 4.357 4.357 4.090 0.267 RESID 91 (S): CA 58.171 58.171 59.678 -1.507 RESID 91 (S): CB 63.087 63.087 61.934 1.153 RESID 91 (S): H 8.179 8.179 8.604 -0.425 RESID 92 (R): N 122.647 122.647 121.116 1.531 RESID 92 (R): HA 4.275 4.275 4.405 -0.130 RESID 92 (R): CA 55.985 55.985 55.387 0.598 RESID 92 (R): H 8.383 8.383 8.190 0.194 RESID 93 (E): N 120.781 120.781 121.979 -1.198 RESID 93 (E): HA 4.055 4.055 4.252 -0.197 RESID 93 (E): CA 56.594 56.594 56.717 -0.123 RESID 93 (E): CB 29.448 29.448 29.830 -0.382 RESID 93 (E): H 8.408 8.408 8.240 0.168 RESID 94 (K): N 120.821 120.821 120.773 0.048 RESID 94 (K): HA 4.198 4.198 4.149 0.049 RESID 94 (K): CA 56.035 56.035 57.664 -1.629 RESID 94 (K): CB 32.172 32.172 32.520 -0.348 RESID 94 (K): H 8.148 8.148 8.033 0.115 RESID 95 (F): N 120.657 120.657 114.785 5.872 RESID 95 (F): HA 4.562 4.562 4.705 -0.143 RESID 95 (F): CA 57.341 57.341 55.361 1.980 RESID 95 (F): CB 38.844 38.844 40.053 -1.210 RESID 95 (F): H 8.172 8.172 6.912 1.260 RESID 96 (Q): N 121.865 121.865 120.882 0.983 RESID 96 (Q): HA 4.283 4.283 4.336 -0.053 RESID 96 (Q): CA 55.430 55.430 56.004 -0.574 RESID 96 (Q): CB 28.936 28.936 28.260 0.676 RESID 96 (Q): H 8.256 8.256 8.845 -0.589 RESID 97 (G): N 109.195 109.195 111.296 -2.101 RESID 97 (G): H 7.926 7.926 8.134 -0.208 RESID 98 (K): N 120.394 120.394 119.949 0.445 RESID 98 (K): HA 4.302 4.302 4.491 -0.189 RESID 98 (K): CA 55.640 55.640 55.583 0.057 RESID 98 (K): CB 32.448 32.448 32.535 -0.087 RESID 98 (K): H 8.145 8.145 8.461 -0.317 N HA C CA CB H RESID 64 (C): -0.698 -0.045 ----- -1.024 -1.899 0.426 RESID 65 (S): 0.103 -0.177 ----- -0.122 -0.072 0.148 RESID 66 (L): -2.082 -0.367 ----- 0.259 -1.006 -0.293 RESID 67 (P): ----- -0.263 ----- -0.280 -1.157 ----- RESID 68 (E): 2.820 -0.012 ----- 0.336 0.003 -0.040 RESID 69 (G): 0.122 ----- ----- -0.910 ----- -0.010 RESID 70 (V): -1.257 -0.136 ----- -0.886 -0.824 -0.120 RESID 71 (D): -0.793 -0.235 ----- 0.473 -0.468 0.297 RESID 72 (Q): 1.237 -0.141 ----- -0.101 -0.745 -0.006 RESID 73 (E): 0.045 -0.050 ----- -1.146 -1.078 0.098 RESID 74 (V): 1.116 -0.511 ----- -0.499 -0.862 0.073 RESID 75 (F): -2.669 -0.454 ----- -0.852 0.213 -0.300 RESID 76 (K): -3.948 -0.333 ----- -0.923 0.296 -0.937 RESID 77 (Q): -1.442 -0.055 ----- -1.781 -0.788 -0.084 RESID 78 (L): -1.489 -0.070 ----- -0.747 -1.666 -0.207 RESID 79 (P): ----- -0.079 ----- -0.737 -0.654 ----- RESID 80 (V): 0.170 -0.168 ----- -0.356 -0.886 0.101 RESID 81 (D): -1.746 -0.162 ----- -1.896 -1.605 0.087 RESID 82 (I): 1.967 0.029 ----- 0.080 -0.597 -0.597 RESID 83 (Q): -0.034 -0.059 ----- -0.198 -1.226 0.172 RESID 84 (E): -2.738 -0.081 ----- -0.505 0.054 -0.382 RESID 85 (E): 0.733 -0.134 ----- -0.128 -0.112 0.232 RESID 86 (I): 0.262 0.013 ----- -1.693 -0.530 0.217 RESID 87 (L): 0.256 -0.105 ----- -0.725 -1.045 0.303 RESID 88 (S): 0.529 0.105 ----- -0.439 0.049 0.550 RESID 89 (G): 0.436 ----- ----- 0.439 ----- 0.295 RESID 90 (K): 0.351 -0.279 ----- 0.943 -1.222 0.670 RESID 91 (S): 2.192 0.267 ----- -1.507 1.153 -0.425 RESID 92 (R): 1.531 -0.130 ----- 0.598 ----- 0.194 RESID 93 (E): -1.198 -0.197 ----- -0.123 -0.382 0.168 RESID 94 (K): 0.048 0.049 ----- -1.629 -0.348 0.115 RESID 95 (F): 5.872 -0.143 ----- 1.980 -1.210 1.260 RESID 96 (Q): 0.983 -0.053 ----- -0.574 0.676 -0.589 RESID 97 (G): -2.101 ----- ----- ----- ----- -0.208 RESID 98 (K): 0.445 -0.189 ----- 0.057 -0.087 -0.317 DATA CS_STAT_INFO N RMS: 1.814 ppm Count: 34 Average Difference: -0.020 +/- 1.841 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 37 Average Difference: 0.076 +/- 0.217 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: 0.913 ppm Count: 35 Average Difference: 0.401 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 32 Average Difference: 0.525 +/- 0.753 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 34 Average Difference: -0.028 +/- 0.402 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 121.117 1.164 RESID 63 (L): HA 4.228 4.228 4.374 -0.146 RESID 63 (L): CA 55.193 55.193 55.473 -0.280 RESID 63 (L): CB 41.424 41.424 40.023 1.401 RESID 63 (L): H 8.343 8.343 8.339 0.004 RESID 64 (C): N 118.360 118.360 119.766 -1.406 RESID 64 (C): HA 4.466 4.466 4.551 -0.085 RESID 64 (C): CA 57.689 57.689 58.887 -1.198 RESID 64 (C): CB 27.515 27.515 29.645 -2.130 RESID 64 (C): H 8.245 8.245 8.307 -0.062 RESID 65 (S): N 117.570 117.570 117.253 0.317 RESID 65 (S): HA 4.464 4.464 4.627 -0.163 RESID 65 (S): CA 57.666 57.666 57.647 0.019 RESID 65 (S): CB 63.162 63.162 63.500 -0.338 RESID 65 (S): H 8.163 8.163 7.979 0.184 RESID 66 (L): N 123.618 123.618 125.134 -1.516 RESID 66 (L): HA 4.268 4.268 4.573 -0.305 RESID 66 (L): CA 52.160 52.160 52.015 0.145 RESID 66 (L): CB 41.303 41.303 42.191 -0.888 RESID 66 (L): H 7.932 7.932 8.210 -0.278 RESID 67 (P): HA 4.323 4.323 4.536 -0.213 RESID 67 (P): CA 61.991 61.991 62.142 -0.151 RESID 67 (P): CB 31.374 31.374 32.268 -0.894 RESID 68 (E): N 121.685 121.685 117.985 3.700 RESID 68 (E): HA 3.999 3.999 3.996 0.003 RESID 68 (E): CA 57.134 57.134 56.934 0.200 RESID 68 (E): CB 29.156 29.156 29.328 -0.172 RESID 68 (E): H 8.491 8.491 8.369 0.122 RESID 69 (G): N 111.116 111.116 110.746 0.370 RESID 69 (G): CA 44.602 44.602 45.588 -0.986 RESID 69 (G): H 8.648 8.648 8.686 -0.038 RESID 70 (V): N 118.359 118.359 119.174 -0.815 RESID 70 (V): HA 3.900 3.900 4.072 -0.172 RESID 70 (V): CA 61.496 61.496 62.455 -0.959 RESID 70 (V): CB 32.197 32.197 32.941 -0.744 RESID 70 (V): H 7.226 7.226 7.373 -0.147 RESID 71 (D): N 127.269 127.269 127.694 -0.425 RESID 71 (D): HA 4.517 4.517 4.791 -0.274 RESID 71 (D): CA 53.326 53.326 52.956 0.370 RESID 71 (D): CB 41.541 41.541 41.904 -0.363 RESID 71 (D): H 8.683 8.683 8.480 0.203 RESID 72 (Q): N 127.038 127.038 125.639 1.399 RESID 72 (Q): HA 3.818 3.818 3.942 -0.124 RESID 72 (Q): CA 58.673 58.673 59.261 -0.588 RESID 72 (Q): CB 27.944 27.944 28.833 -0.889 RESID 72 (Q): H 8.957 8.957 8.952 0.005 RESID 73 (E): N 118.406 118.406 118.087 0.319 RESID 73 (E): HA 4.023 4.023 4.087 -0.064 RESID 73 (E): CA 58.188 58.188 59.414 -1.226 RESID 73 (E): CB 28.424 28.424 29.377 -0.953 RESID 73 (E): H 8.230 8.230 8.158 0.072 RESID 74 (V): N 119.834 119.834 118.207 1.627 RESID 74 (V): HA 3.285 3.285 3.830 -0.545 RESID 74 (V): CA 65.383 65.383 65.547 -0.164 RESID 74 (V): CB 31.144 31.144 31.709 -0.565 RESID 74 (V): H 7.736 7.736 7.653 0.083 RESID 75 (F): N 118.185 118.185 121.186 -3.001 RESID 75 (F): HA 3.654 3.654 4.134 -0.480 RESID 75 (F): CA 61.232 61.232 62.112 -0.880 RESID 75 (F): CB 39.626 39.626 39.344 0.282 RESID 75 (F): H 8.224 8.224 8.556 -0.332 RESID 76 (K): N 113.494 113.494 117.420 -3.926 RESID 76 (K): HA 3.795 3.795 4.112 -0.317 RESID 76 (K): CA 57.652 57.652 58.630 -0.978 RESID 76 (K): CB 31.976 31.976 31.664 0.312 RESID 76 (K): H 7.628 7.628 8.610 -0.982 RESID 77 (Q): N 115.735 115.735 117.103 -1.368 RESID 77 (Q): HA 4.198 4.198 4.256 -0.058 RESID 77 (Q): CA 54.467 54.467 56.176 -1.709 RESID 77 (Q): CB 28.671 28.671 29.481 -0.810 RESID 77 (Q): H 7.471 7.471 7.548 -0.077 RESID 78 (L): N 119.615 119.615 121.150 -1.535 RESID 78 (L): HA 4.302 4.302 4.393 -0.091 RESID 78 (L): CA 51.933 51.933 52.703 -0.770 RESID 78 (L): CB 40.173 40.173 41.814 -1.641 RESID 78 (L): H 7.083 7.083 7.330 -0.247 RESID 79 (P): HA 4.468 4.468 4.500 -0.032 RESID 79 (P): CA 61.505 61.505 62.054 -0.549 RESID 79 (P): CB 31.956 31.956 32.493 -0.537 RESID 80 (V): N 122.107 122.107 122.136 -0.029 RESID 80 (V): HA 3.708 3.708 3.733 -0.025 RESID 80 (V): CA 65.081 65.081 65.609 -0.528 RESID 80 (V): CB 31.171 31.171 31.503 -0.332 RESID 80 (V): H 8.659 8.659 8.551 0.108 RESID 81 (D): N 117.312 117.312 119.349 -2.037 RESID 81 (D): HA 4.354 4.354 4.387 -0.033 RESID 81 (D): CA 55.818 55.818 58.050 -2.232 RESID 81 (D): CB 38.532 38.532 40.399 -1.867 RESID 81 (D): H 8.691 8.691 8.767 -0.076 RESID 82 (I): N 121.282 121.282 119.351 1.931 RESID 82 (I): HA 3.835 3.835 3.920 -0.085 RESID 82 (I): CA 63.134 63.134 62.154 0.980 RESID 82 (I): CB 36.622 36.622 37.238 -0.616 RESID 82 (I): H 7.116 7.116 7.366 -0.250 RESID 83 (Q): N 119.414 119.414 119.892 -0.478 RESID 83 (Q): HA 3.582 3.582 3.558 0.024 RESID 83 (Q): CA 59.313 59.313 59.699 -0.386 RESID 83 (Q): CB 27.308 27.308 28.597 -1.289 RESID 83 (Q): H 8.039 8.039 7.878 0.161 RESID 84 (E): N 115.831 115.831 119.057 -3.226 RESID 84 (E): HA 3.947 3.947 4.035 -0.088 RESID 84 (E): CA 58.820 58.820 59.450 -0.630 RESID 84 (E): CB 28.961 28.961 28.806 0.155 RESID 84 (E): H 8.249 8.249 8.500 -0.251 RESID 85 (E): N 121.288 121.288 120.331 0.957 RESID 85 (E): HA 4.001 4.001 4.097 -0.096 RESID 85 (E): CA 58.775 58.775 59.058 -0.283 RESID 85 (E): CB 29.684 29.684 29.684 -0.000 RESID 85 (E): H 7.589 7.589 7.565 0.024 RESID 86 (I): N 120.118 120.118 119.609 0.509 RESID 86 (I): HA 3.779 3.779 3.911 -0.132 RESID 86 (I): CA 63.695 63.695 65.022 -1.327 RESID 86 (I): CB 37.723 37.723 38.435 -0.712 RESID 86 (I): H 8.152 8.152 7.831 0.321 RESID 87 (L): N 118.574 118.574 120.150 -1.576 RESID 87 (L): HA 4.073 4.073 4.154 -0.081 RESID 87 (L): CA 56.500 56.500 57.363 -0.863 RESID 87 (L): CB 41.299 41.299 42.204 -0.905 RESID 87 (L): H 8.266 8.266 8.525 -0.259 RESID 88 (S): N 112.968 112.968 113.217 -0.249 RESID 88 (S): HA 4.402 4.402 4.322 0.080 RESID 88 (S): CA 59.317 59.317 60.477 -1.160 RESID 88 (S): CB 63.412 63.412 63.831 -0.419 RESID 88 (S): H 8.081 8.081 7.964 0.117 RESID 89 (G): N 110.018 110.018 109.351 0.667 RESID 89 (G): CA 45.607 45.607 45.194 0.413 RESID 89 (G): H 8.005 8.005 7.826 0.179 RESID 90 (K): N 119.834 119.834 118.660 1.174 RESID 90 (K): HA 4.317 4.317 4.585 -0.268 RESID 90 (K): CA 55.959 55.959 54.922 1.037 RESID 90 (K): CB 32.554 32.554 34.821 -2.267 RESID 90 (K): H 8.008 8.008 7.477 0.531 RESID 91 (S): N 115.231 115.231 113.556 1.675 RESID 91 (S): HA 4.357 4.357 4.104 0.253 RESID 91 (S): CA 58.171 58.171 59.450 -1.279 RESID 91 (S): CB 63.087 63.087 61.793 1.294 RESID 91 (S): H 8.179 8.179 8.691 -0.512 RESID 92 (R): N 122.647 122.647 119.925 2.722 RESID 92 (R): HA 4.275 4.275 4.340 -0.065 RESID 92 (R): CA 55.985 55.985 54.967 1.018 RESID 92 (R): H 8.383 8.383 8.001 0.382 RESID 93 (E): N 120.781 120.781 121.372 -0.591 RESID 93 (E): HA 4.055 4.055 4.219 -0.164 RESID 93 (E): CA 56.594 56.594 56.193 0.401 RESID 93 (E): CB 29.448 29.448 29.988 -0.540 RESID 93 (E): H 8.408 8.408 8.324 0.084 RESID 94 (K): N 120.821 120.821 120.847 -0.026 RESID 94 (K): HA 4.198 4.198 4.149 0.049 RESID 94 (K): CA 56.035 56.035 57.649 -1.614 RESID 94 (K): CB 32.172 32.172 32.622 -0.450 RESID 94 (K): H 8.148 8.148 8.006 0.142 RESID 95 (F): N 120.657 120.657 115.314 5.343 RESID 95 (F): HA 4.562 4.562 4.823 -0.261 RESID 95 (F): CA 57.341 57.341 56.068 1.274 RESID 95 (F): CB 38.844 38.844 40.062 -1.218 RESID 95 (F): H 8.172 8.172 6.884 1.288 RESID 96 (Q): N 121.865 121.865 118.462 3.403 RESID 96 (Q): HA 4.283 4.283 4.580 -0.297 RESID 96 (Q): CA 55.430 55.430 54.325 1.105 RESID 96 (Q): CB 28.936 28.936 31.084 -2.147 RESID 96 (Q): H 8.256 8.256 8.565 -0.309 RESID 97 (G): N 109.195 109.195 109.536 -0.341 RESID 97 (G): H 7.926 7.926 8.643 -0.717 RESID 98 (K): N 120.394 120.394 125.725 -5.331 RESID 98 (K): HA 4.302 4.302 4.480 -0.178 RESID 98 (K): CA 55.640 55.640 56.337 -0.697 RESID 98 (K): CB 32.448 32.448 32.953 -0.504 RESID 98 (K): H 8.145 8.145 8.532 -0.387 N HA C CA CB H RESID 64 (C): -1.406 -0.085 ----- -1.198 -2.130 -0.062 RESID 65 (S): 0.317 -0.163 ----- 0.019 -0.338 0.184 RESID 66 (L): -1.516 -0.305 ----- 0.145 -0.888 -0.278 RESID 67 (P): ----- -0.213 ----- -0.151 -0.894 ----- RESID 68 (E): 3.700 0.003 ----- 0.200 -0.172 0.122 RESID 69 (G): 0.370 ----- ----- -0.986 ----- -0.038 RESID 70 (V): -0.815 -0.172 ----- -0.959 -0.744 -0.147 RESID 71 (D): -0.425 -0.274 ----- 0.370 -0.363 0.203 RESID 72 (Q): 1.399 -0.124 ----- -0.588 -0.889 0.005 RESID 73 (E): 0.319 -0.064 ----- -1.226 -0.953 0.072 RESID 74 (V): 1.627 -0.545 ----- -0.164 -0.565 0.083 RESID 75 (F): -3.001 -0.480 ----- -0.880 0.282 -0.332 RESID 76 (K): -3.926 -0.317 ----- -0.978 0.312 -0.982 RESID 77 (Q): -1.368 -0.058 ----- -1.709 -0.810 -0.077 RESID 78 (L): -1.535 -0.091 ----- -0.770 -1.641 -0.247 RESID 79 (P): ----- -0.032 ----- -0.549 -0.537 ----- RESID 80 (V): -0.029 -0.025 ----- -0.528 -0.332 0.108 RESID 81 (D): -2.037 -0.033 ----- -2.232 -1.867 -0.076 RESID 82 (I): 1.931 -0.085 ----- 0.980 -0.616 -0.250 RESID 83 (Q): -0.478 0.024 ----- -0.386 -1.289 0.161 RESID 84 (E): -3.226 -0.088 ----- -0.630 0.155 -0.251 RESID 85 (E): 0.957 -0.096 ----- -0.283 -0.000 0.024 RESID 86 (I): 0.509 -0.132 ----- -1.327 -0.712 0.321 RESID 87 (L): -1.576 -0.081 ----- -0.863 -0.905 -0.259 RESID 88 (S): -0.249 0.080 ----- -1.160 -0.419 0.117 RESID 89 (G): 0.667 ----- ----- 0.413 ----- 0.179 RESID 90 (K): 1.174 -0.268 ----- 1.037 -2.267 0.531 RESID 91 (S): 1.675 0.253 ----- -1.279 1.294 -0.512 RESID 92 (R): 2.722 -0.065 ----- 1.018 ----- 0.382 RESID 93 (E): -0.591 -0.164 ----- 0.401 -0.540 0.084 RESID 94 (K): -0.026 0.049 ----- -1.614 -0.450 0.142 RESID 95 (F): 5.343 -0.261 ----- 1.274 -1.218 1.288 RESID 96 (Q): 3.403 -0.297 ----- 1.105 -2.147 -0.309 RESID 97 (G): -0.341 ----- ----- ----- ----- -0.717 RESID 98 (K): -5.331 -0.178 ----- -0.697 -0.504 -0.387 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 34 Average Difference: 0.018 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 37 Average Difference: 0.085 +/- 0.212 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: 0.953 ppm Count: 35 Average Difference: 0.414 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 32 Average Difference: 0.648 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 34 Average Difference: 0.027 +/- 0.383 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 63 (L): N 122.281 122.281 120.262 2.019 RESID 63 (L): HA 4.228 4.228 4.492 -0.264 RESID 63 (L): CA 55.193 55.193 54.273 0.920 RESID 63 (L): CB 41.424 41.424 40.706 0.718 RESID 63 (L): H 8.343 8.343 8.173 0.170 RESID 64 (C): N 118.360 118.360 118.943 -0.583 RESID 64 (C): HA 4.466 4.466 4.550 -0.084 RESID 64 (C): CA 57.689 57.689 58.712 -1.023 RESID 64 (C): CB 27.515 27.515 29.077 -1.562 RESID 64 (C): H 8.245 8.245 7.795 0.450 RESID 65 (S): N 117.570 117.570 116.666 0.904 RESID 65 (S): HA 4.464 4.464 4.639 -0.175 RESID 65 (S): CA 57.666 57.666 58.436 -0.770 RESID 65 (S): CB 63.162 63.162 63.287 -0.125 RESID 65 (S): H 8.163 8.163 8.176 -0.013 RESID 66 (L): N 123.618 123.618 125.601 -1.983 RESID 66 (L): HA 4.268 4.268 4.733 -0.465 RESID 66 (L): CA 52.160 52.160 52.180 -0.020 RESID 66 (L): CB 41.303 41.303 42.446 -1.143 RESID 66 (L): H 7.932 7.932 8.167 -0.235 RESID 67 (P): HA 4.323 4.323 4.611 -0.288 RESID 67 (P): CA 61.991 61.991 62.156 -0.164 RESID 67 (P): CB 31.374 31.374 32.719 -1.345 RESID 68 (E): N 121.685 121.685 118.830 2.855 RESID 68 (E): HA 3.999 3.999 3.945 0.054 RESID 68 (E): CA 57.134 57.134 56.663 0.471 RESID 68 (E): CB 29.156 29.156 28.970 0.186 RESID 68 (E): H 8.491 8.491 8.375 0.116 RESID 69 (G): N 111.116 111.116 110.806 0.310 RESID 69 (G): CA 44.602 44.602 45.471 -0.869 RESID 69 (G): H 8.648 8.648 8.619 0.029 RESID 70 (V): N 118.359 118.359 119.065 -0.706 RESID 70 (V): HA 3.900 3.900 4.065 -0.165 RESID 70 (V): CA 61.496 61.496 62.566 -1.070 RESID 70 (V): CB 32.197 32.197 32.958 -0.761 RESID 70 (V): H 7.226 7.226 7.358 -0.132 RESID 71 (D): N 127.269 127.269 127.623 -0.354 RESID 71 (D): HA 4.517 4.517 4.764 -0.247 RESID 71 (D): CA 53.326 53.326 53.199 0.127 RESID 71 (D): CB 41.541 41.541 42.126 -0.585 RESID 71 (D): H 8.683 8.683 8.454 0.229 RESID 72 (Q): N 127.038 127.038 125.340 1.698 RESID 72 (Q): HA 3.818 3.818 3.881 -0.063 RESID 72 (Q): CA 58.673 58.673 59.218 -0.545 RESID 72 (Q): CB 27.944 27.944 28.784 -0.840 RESID 72 (Q): H 8.957 8.957 8.955 0.002 RESID 73 (E): N 118.406 118.406 118.993 -0.587 RESID 73 (E): HA 4.023 4.023 4.048 -0.025 RESID 73 (E): CA 58.188 58.188 59.160 -0.972 RESID 73 (E): CB 28.424 28.424 28.990 -0.566 RESID 73 (E): H 8.230 8.230 8.087 0.143 RESID 74 (V): N 119.834 119.834 118.925 0.909 RESID 74 (V): HA 3.285 3.285 3.696 -0.411 RESID 74 (V): CA 65.383 65.383 66.054 -0.671 RESID 74 (V): CB 31.144 31.144 31.323 -0.179 RESID 74 (V): H 7.736 7.736 8.517 -0.781 RESID 75 (F): N 118.185 118.185 120.353 -2.168 RESID 75 (F): HA 3.654 3.654 4.168 -0.514 RESID 75 (F): CA 61.232 61.232 61.969 -0.737 RESID 75 (F): CB 39.626 39.626 39.399 0.227 RESID 75 (F): H 8.224 8.224 8.482 -0.258 RESID 76 (K): N 113.494 113.494 116.755 -3.261 RESID 76 (K): HA 3.795 3.795 4.179 -0.384 RESID 76 (K): CA 57.652 57.652 58.352 -0.700 RESID 76 (K): CB 31.976 31.976 31.802 0.174 RESID 76 (K): H 7.628 7.628 8.370 -0.742 RESID 77 (Q): N 115.735 115.735 117.505 -1.770 RESID 77 (Q): HA 4.198 4.198 4.242 -0.044 RESID 77 (Q): CA 54.467 54.467 56.308 -1.841 RESID 77 (Q): CB 28.671 28.671 29.580 -0.909 RESID 77 (Q): H 7.471 7.471 7.780 -0.309 RESID 78 (L): N 119.615 119.615 121.421 -1.806 RESID 78 (L): HA 4.302 4.302 4.598 -0.296 RESID 78 (L): CA 51.933 51.933 52.216 -0.283 RESID 78 (L): CB 40.173 40.173 41.829 -1.656 RESID 78 (L): H 7.083 7.083 7.315 -0.232 RESID 79 (P): HA 4.468 4.468 4.539 -0.071 RESID 79 (P): CA 61.505 61.505 62.216 -0.711 RESID 79 (P): CB 31.956 31.956 32.678 -0.722 RESID 80 (V): N 122.107 122.107 121.344 0.763 RESID 80 (V): HA 3.708 3.708 3.604 0.104 RESID 80 (V): CA 65.081 65.081 65.597 -0.515 RESID 80 (V): CB 31.171 31.171 32.071 -0.900 RESID 80 (V): H 8.659 8.659 8.545 0.114 RESID 81 (D): N 117.312 117.312 119.117 -1.805 RESID 81 (D): HA 4.354 4.354 4.352 0.002 RESID 81 (D): CA 55.818 55.818 57.426 -1.608 RESID 81 (D): CB 38.532 38.532 40.108 -1.576 RESID 81 (D): H 8.691 8.691 8.658 0.033 RESID 82 (I): N 121.282 121.282 119.864 1.418 RESID 82 (I): HA 3.835 3.835 3.943 -0.108 RESID 82 (I): CA 63.134 63.134 61.676 1.458 RESID 82 (I): CB 36.622 36.622 37.069 -0.447 RESID 82 (I): H 7.116 7.116 7.841 -0.725 RESID 83 (Q): N 119.414 119.414 119.657 -0.243 RESID 83 (Q): HA 3.582 3.582 3.468 0.114 RESID 83 (Q): CA 59.313 59.313 59.548 -0.235 RESID 83 (Q): CB 27.308 27.308 28.349 -1.041 RESID 83 (Q): H 8.039 8.039 7.910 0.129 RESID 84 (E): N 115.831 115.831 118.383 -2.552 RESID 84 (E): HA 3.947 3.947 4.023 -0.076 RESID 84 (E): CA 58.820 58.820 59.337 -0.517 RESID 84 (E): CB 28.961 28.961 28.774 0.187 RESID 84 (E): H 8.249 8.249 8.480 -0.231 RESID 85 (E): N 121.288 121.288 120.449 0.839 RESID 85 (E): HA 4.001 4.001 4.094 -0.093 RESID 85 (E): CA 58.775 58.775 58.969 -0.194 RESID 85 (E): CB 29.684 29.684 29.704 -0.020 RESID 85 (E): H 7.589 7.589 7.400 0.189 RESID 86 (I): N 120.118 120.118 119.577 0.541 RESID 86 (I): HA 3.779 3.779 3.870 -0.091 RESID 86 (I): CA 63.695 63.695 64.934 -1.239 RESID 86 (I): CB 37.723 37.723 38.201 -0.478 RESID 86 (I): H 8.152 8.152 8.406 -0.254 RESID 87 (L): N 118.574 118.574 119.885 -1.311 RESID 87 (L): HA 4.073 4.073 4.212 -0.139 RESID 87 (L): CA 56.500 56.500 57.122 -0.622 RESID 87 (L): CB 41.299 41.299 41.185 0.114 RESID 87 (L): H 8.266 8.266 8.290 -0.024 RESID 88 (S): N 112.968 112.968 111.690 1.278 RESID 88 (S): HA 4.402 4.402 4.341 0.061 RESID 88 (S): CA 59.317 59.317 60.334 -1.017 RESID 88 (S): CB 63.412 63.412 63.840 -0.428 RESID 88 (S): H 8.081 8.081 7.878 0.203 RESID 89 (G): N 110.018 110.018 108.955 1.063 RESID 89 (G): CA 45.607 45.607 45.455 0.152 RESID 89 (G): H 8.005 8.005 7.771 0.234 RESID 90 (K): N 119.834 119.834 120.465 -0.631 RESID 90 (K): HA 4.317 4.317 4.436 -0.119 RESID 90 (K): CA 55.959 55.959 55.287 0.672 RESID 90 (K): CB 32.554 32.554 33.801 -1.247 RESID 90 (K): H 8.008 8.008 7.274 0.734 RESID 91 (S): N 115.231 115.231 112.574 2.657 RESID 91 (S): HA 4.357 4.357 4.105 0.252 RESID 91 (S): CA 58.171 58.171 59.293 -1.122 RESID 91 (S): CB 63.087 63.087 61.718 1.369 RESID 91 (S): H 8.179 8.179 8.678 -0.499 RESID 92 (R): N 122.647 122.647 119.558 3.089 RESID 92 (R): HA 4.275 4.275 4.352 -0.077 RESID 92 (R): CA 55.985 55.985 55.012 0.973 RESID 92 (R): H 8.383 8.383 7.952 0.431 RESID 93 (E): N 120.781 120.781 121.816 -1.035 RESID 93 (E): HA 4.055 4.055 4.192 -0.137 RESID 93 (E): CA 56.594 56.594 56.347 0.247 RESID 93 (E): CB 29.448 29.448 29.726 -0.278 RESID 93 (E): H 8.408 8.408 8.296 0.112 RESID 94 (K): N 120.821 120.821 120.739 0.082 RESID 94 (K): HA 4.198 4.198 4.140 0.058 RESID 94 (K): CA 56.035 56.035 57.500 -1.465 RESID 94 (K): CB 32.172 32.172 32.367 -0.195 RESID 94 (K): H 8.148 8.148 7.986 0.162 RESID 95 (F): N 120.657 120.657 115.923 4.734 RESID 95 (F): HA 4.562 4.562 4.675 -0.113 RESID 95 (F): CA 57.341 57.341 55.536 1.805 RESID 95 (F): CB 38.844 38.844 39.757 -0.913 RESID 95 (F): H 8.172 8.172 6.875 1.297 RESID 96 (Q): N 121.865 121.865 120.646 1.219 RESID 96 (Q): HA 4.283 4.283 4.372 -0.089 RESID 96 (Q): CA 55.430 55.430 56.021 -0.591 RESID 96 (Q): CB 28.936 28.936 28.722 0.214 RESID 96 (Q): H 8.256 8.256 8.912 -0.656 RESID 97 (G): N 109.195 109.195 111.271 -2.076 RESID 97 (G): H 7.926 7.926 8.482 -0.556 RESID 98 (K): N 120.394 120.394 120.541 -0.147 RESID 98 (K): HA 4.302 4.302 4.538 -0.236 RESID 98 (K): CA 55.640 55.640 55.765 -0.125 RESID 98 (K): CB 32.448 32.448 33.087 -0.639 RESID 98 (K): H 8.145 8.145 8.511 -0.366 N HA C CA CB H RESID 64 (C): -0.583 -0.084 ----- -1.023 -1.562 0.450 RESID 65 (S): 0.904 -0.175 ----- -0.770 -0.125 -0.013 RESID 66 (L): -1.983 -0.465 ----- -0.020 -1.143 -0.235 RESID 67 (P): ----- -0.288 ----- -0.164 -1.345 ----- RESID 68 (E): 2.855 0.054 ----- 0.471 0.186 0.116 RESID 69 (G): 0.310 ----- ----- -0.869 ----- 0.029 RESID 70 (V): -0.706 -0.165 ----- -1.070 -0.761 -0.132 RESID 71 (D): -0.354 -0.247 ----- 0.127 -0.585 0.229 RESID 72 (Q): 1.698 -0.063 ----- -0.545 -0.840 0.002 RESID 73 (E): -0.587 -0.025 ----- -0.972 -0.566 0.143 RESID 74 (V): 0.909 -0.411 ----- -0.671 -0.179 -0.781 RESID 75 (F): -2.168 -0.514 ----- -0.737 0.227 -0.258 RESID 76 (K): -3.261 -0.384 ----- -0.700 0.174 -0.742 RESID 77 (Q): -1.770 -0.044 ----- -1.841 -0.909 -0.309 RESID 78 (L): -1.806 -0.296 ----- -0.283 -1.656 -0.232 RESID 79 (P): ----- -0.071 ----- -0.711 -0.722 ----- RESID 80 (V): 0.763 0.104 ----- -0.515 -0.900 0.114 RESID 81 (D): -1.805 0.002 ----- -1.608 -1.576 0.033 RESID 82 (I): 1.418 -0.108 ----- 1.458 -0.447 -0.725 RESID 83 (Q): -0.243 0.114 ----- -0.235 -1.041 0.129 RESID 84 (E): -2.552 -0.076 ----- -0.517 0.187 -0.231 RESID 85 (E): 0.839 -0.093 ----- -0.194 -0.020 0.189 RESID 86 (I): 0.541 -0.091 ----- -1.239 -0.478 -0.254 RESID 87 (L): -1.311 -0.139 ----- -0.622 0.114 -0.024 RESID 88 (S): 1.278 0.061 ----- -1.017 -0.428 0.203 RESID 89 (G): 1.063 ----- ----- 0.152 ----- 0.234 RESID 90 (K): -0.631 -0.119 ----- 0.672 -1.247 0.734 RESID 91 (S): 2.657 0.252 ----- -1.122 1.369 -0.499 RESID 92 (R): 3.089 -0.077 ----- 0.973 ----- 0.431 RESID 93 (E): -1.035 -0.137 ----- 0.247 -0.278 0.112 RESID 94 (K): 0.082 0.058 ----- -1.465 -0.195 0.162 RESID 95 (F): 4.734 -0.113 ----- 1.805 -0.913 1.297 RESID 96 (Q): 1.219 -0.089 ----- -0.591 0.214 -0.656 RESID 97 (G): -2.076 ----- ----- ----- ----- -0.556 RESID 98 (K): -0.147 -0.236 ----- -0.125 -0.639 -0.366 DATA CS_STAT_INFO N RMS: 1.782 ppm Count: 34 Average Difference: -0.099 +/- 1.807 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 37 Average Difference: 0.075 +/- 0.222 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: 0.897 ppm Count: 35 Average Difference: 0.366 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 32 Average Difference: 0.480 +/- 0.690 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 34 Average Difference: 0.036 +/- 0.430 ppm