For BMRB entry 25731: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.164 -2.096 RESID 4 (G): H 8.608 8.608 8.259 0.349 RESID 5 (I): N 131.711 131.711 120.610 11.101 RESID 5 (I): H 9.573 9.573 8.416 1.157 RESID 7 (A): N 130.884 130.884 126.044 4.840 RESID 7 (A): H 7.841 7.841 8.531 -0.690 RESID 8 (S): N 111.971 111.971 112.718 -0.747 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.417 -5.120 RESID 10 (G): H 6.261 6.261 7.918 -1.657 RESID 14 (G): N 108.348 108.348 110.407 -2.059 RESID 14 (G): H 8.294 8.294 8.028 0.266 RESID 18 (L): N 129.007 129.007 126.957 2.050 RESID 18 (L): H 8.839 8.839 8.463 0.376 RESID 19 (L): N 129.235 129.235 128.777 0.458 RESID 19 (L): H 8.982 8.982 8.259 0.723 RESID 23 (E): N 122.434 122.434 119.204 3.230 RESID 23 (E): H 8.471 8.471 8.458 0.013 RESID 24 (I): N 124.551 124.551 122.802 1.749 RESID 24 (I): H 8.459 8.459 8.380 0.079 RESID 25 (V): N 131.023 131.023 127.433 3.590 RESID 25 (V): H 8.087 8.087 8.240 -0.153 RESID 26 (I): N 126.563 126.563 126.645 -0.082 RESID 26 (I): H 7.994 7.994 8.337 -0.343 RESID 27 (D): N 128.838 128.838 127.718 1.120 RESID 27 (D): H 9.479 9.479 8.491 0.988 RESID 28 (R): N 124.609 124.609 123.769 0.840 RESID 28 (R): H 8.299 8.299 7.945 0.354 RESID 29 (K): N 123.043 123.043 121.078 1.965 RESID 29 (K): H 8.152 8.152 7.605 0.547 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.750 -2.318 RESID 32 (S): H 8.102 8.102 9.191 -1.089 RESID 37 (D): N 118.749 118.749 118.593 0.156 RESID 37 (D): H 8.539 8.539 7.950 0.589 RESID 40 (V): N 122.242 122.242 120.134 2.108 RESID 40 (V): H 8.817 8.817 8.050 0.767 RESID 41 (E): N 119.003 119.003 120.107 -1.104 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.163 1.774 RESID 45 (S): H 9.073 9.073 8.829 0.244 RESID 46 (G): N 111.188 111.188 109.372 1.816 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.490 0.265 RESID 56 (T): N 116.925 116.925 115.810 1.115 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.815 0.019 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.543 0.101 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.360 -2.578 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.614 -1.832 RESID 75 (G): H 7.803 7.803 8.125 -0.322 RESID 81 (E): N 113.885 113.885 114.911 -1.026 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.074 2.327 RESID 83 (E): H 9.055 9.055 8.954 0.101 RESID 92 (L): N 118.295 118.295 119.107 -0.812 RESID 92 (L): H 7.422 7.422 7.589 -0.167 RESID 93 (I): N 120.627 120.627 120.058 0.569 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.424 -2.774 RESID 94 (K): H 8.498 8.498 8.221 0.277 RESID 96 (K): N 115.886 115.886 116.401 -0.515 RESID 96 (K): H 7.154 7.154 8.064 -0.910 RESID 100 (A): N 121.819 121.819 124.427 -2.608 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.288 -7.627 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.871 -2.753 RESID 104 (A): H 8.328 8.328 8.161 0.167 RESID 110 (G): N 108.385 108.385 107.923 0.462 RESID 110 (G): H 7.984 7.984 8.508 -0.524 RESID 113 (S): N 112.590 112.590 114.936 -2.346 RESID 113 (S): H 8.406 8.406 8.571 -0.165 RESID 115 (L): N 118.313 118.313 118.535 -0.222 RESID 115 (L): H 7.467 7.467 7.907 -0.440 RESID 116 (E): N 116.378 116.378 120.073 -3.695 RESID 116 (E): H 7.756 7.756 8.038 -0.282 RESID 117 (E): N 117.307 117.307 116.665 0.642 RESID 117 (E): H 7.446 7.446 7.520 -0.074 RESID 118 (L): N 119.474 119.474 121.650 -2.176 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.490 -0.623 RESID 122 (Y): H 8.258 8.258 8.539 -0.281 RESID 134 (G): N 109.570 109.570 106.462 3.108 RESID 134 (G): H 8.746 8.746 7.625 1.121 RESID 138 (L): N 119.451 119.451 118.540 0.911 RESID 138 (L): H 8.921 8.921 7.727 1.194 RESID 143 (G): N 109.192 109.192 104.916 4.276 RESID 143 (G): H 7.673 7.673 8.307 -0.634 RESID 146 (I): N 126.426 126.426 123.060 3.366 RESID 146 (I): H 8.295 8.295 8.460 -0.165 RESID 148 (D): N 126.756 126.756 127.043 -0.287 RESID 148 (D): H 8.369 8.369 8.368 0.001 RESID 151 (A): N 125.461 125.461 124.378 1.083 RESID 151 (A): H 7.407 7.407 7.452 -0.045 RESID 152 (I): N 119.784 119.784 119.159 0.625 RESID 152 (I): H 6.746 6.746 7.703 -0.957 RESID 158 (L): N 127.511 127.511 127.403 0.108 RESID 158 (L): H 8.058 8.058 8.069 -0.011 RESID 161 (A): N 125.207 125.207 121.700 3.507 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.743 -2.747 RESID 162 (D): H 7.475 7.475 7.885 -0.410 RESID 181 (T): N 111.899 111.899 120.530 -8.631 RESID 181 (T): H 8.354 8.354 8.469 -0.115 RESID 206 (G): N 117.211 117.211 107.917 9.294 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.472 0.367 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.100 7.251 RESID 208 (V): H 7.799 7.799 8.010 -0.211 RESID 209 (T): N 113.459 113.459 114.589 -1.130 RESID 209 (T): H 9.742 9.742 8.094 1.648 RESID 210 (S): N 114.577 114.577 112.901 1.676 RESID 210 (S): H 7.630 7.630 8.438 -0.808 RESID 212 (V): N 119.189 119.189 120.214 -1.025 RESID 212 (V): H 7.299 7.299 7.465 -0.166 RESID 213 (K): N 124.796 124.796 124.317 0.479 RESID 213 (K): H 8.871 8.871 9.618 -0.747 RESID 214 (N): N 118.397 118.397 120.336 -1.939 RESID 214 (N): H 8.508 8.508 8.392 0.116 RESID 220 (L): N 130.815 130.815 128.883 1.932 RESID 220 (L): H 9.089 9.089 8.351 0.738 RESID 222 (A): N 128.761 128.761 120.190 8.571 RESID 222 (A): H 8.440 8.440 8.550 -0.110 RESID 229 (V): N 123.649 123.649 125.087 -1.438 RESID 229 (V): H 8.483 8.483 8.635 -0.152 RESID 230 (N): N 124.668 124.668 125.800 -1.132 RESID 230 (N): H 10.129 10.129 8.530 1.599 RESID 232 (T): N 109.569 109.569 115.624 -6.055 RESID 232 (T): H 7.786 7.786 8.075 -0.289 RESID 283 (G): N 107.398 107.398 107.160 0.238 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 107.050 -0.499 RESID 288 (G): H 7.774 7.774 7.495 0.279 RESID 291 (G): N 106.112 106.112 104.175 1.937 RESID 291 (G): H 7.360 7.360 7.380 -0.020 RESID 330 (I): N 125.891 125.891 128.542 -2.651 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.107 1.904 RESID 331 (V): H 8.978 8.978 8.900 0.078 RESID 332 (R): N 128.386 128.386 128.591 -0.205 RESID 332 (R): H 7.923 7.923 8.450 -0.527 RESID 368 (E): N 120.295 120.295 118.290 2.005 RESID 368 (E): H 9.831 9.831 8.788 1.043 RESID 370 (L): N 121.704 121.704 121.811 -0.107 RESID 370 (L): H 6.739 6.739 7.599 -0.860 RESID 373 (Q): N 115.819 115.819 120.584 -4.765 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.302 -0.016 RESID 386 (L): N 126.834 126.834 126.986 -0.152 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.104 -1.886 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.529 -2.342 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.935 -5.091 RESID 420 (F): H 7.151 7.151 7.544 -0.393 RESID 422 (E): N 127.390 127.390 125.667 1.723 RESID 422 (E): H 8.442 8.442 8.633 -0.191 RESID 423 (S): N 115.144 115.144 114.506 0.638 RESID 423 (S): H 8.591 8.591 7.983 0.608 RESID 425 (E): N 128.863 128.863 128.462 0.401 RESID 425 (E): H 8.779 8.779 8.700 0.079 RESID 426 (I): N 122.399 122.399 121.519 0.880 RESID 426 (I): H 9.634 9.634 8.182 1.452 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.514 0.524 RESID 475 (Q): N 126.671 126.671 127.070 -0.399 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.758 0.815 RESID 481 (V): H 6.827 6.827 7.321 -0.494 RESID 496 (G): N 108.132 108.132 107.312 0.820 RESID 496 (G): H 7.913 7.913 7.861 0.052 RESID 498 (W): N 114.239 114.239 116.788 -2.549 RESID 498 (W): H 6.657 6.657 7.791 -1.134 RESID 499 (T): N 115.578 115.578 117.616 -2.038 RESID 499 (T): H 9.872 9.872 9.487 0.385 RESID 557 (T): N 132.226 132.226 114.824 17.402 RESID 557 (T): H 6.536 6.536 7.387 -0.851 RESID 558 (T): N 121.278 121.278 120.779 0.499 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.125 0.179 RESID 559 (D): H 9.227 9.227 8.623 0.604 N HA C CA CB H RESID 5 (I): 11.101 ----- ----- ----- ----- 1.157 RESID 7 (A): 4.840 ----- ----- ----- ----- -0.690 RESID 8 (S): -0.747 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.120 ----- ----- ----- ----- -1.657 RESID 14 (G): -2.059 ----- ----- ----- ----- 0.266 RESID 18 (L): 2.050 ----- ----- ----- ----- 0.376 RESID 19 (L): 0.458 ----- ----- ----- ----- 0.723 RESID 23 (E): 3.230 ----- ----- ----- ----- 0.013 RESID 24 (I): 1.749 ----- ----- ----- ----- 0.079 RESID 25 (V): 3.590 ----- ----- ----- ----- -0.153 RESID 26 (I): -0.082 ----- ----- ----- ----- -0.343 RESID 27 (D): 1.120 ----- ----- ----- ----- 0.988 RESID 28 (R): 0.840 ----- ----- ----- ----- 0.354 RESID 29 (K): 1.965 ----- ----- ----- ----- 0.547 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.318 ----- ----- ----- ----- -1.089 RESID 37 (D): 0.156 ----- ----- ----- ----- 0.589 RESID 40 (V): 2.108 ----- ----- ----- ----- 0.767 RESID 41 (E): -1.104 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.774 ----- ----- ----- ----- 0.244 RESID 46 (G): 1.816 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.265 RESID 56 (T): 1.115 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.019 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.101 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.578 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.832 ----- ----- ----- ----- -0.322 RESID 81 (E): -1.026 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.327 ----- ----- ----- ----- 0.101 RESID 92 (L): -0.812 ----- ----- ----- ----- -0.167 RESID 93 (I): 0.569 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.774 ----- ----- ----- ----- 0.277 RESID 96 (K): -0.515 ----- ----- ----- ----- -0.910 RESID 100 (A): -2.608 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.627 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.753 ----- ----- ----- ----- 0.167 RESID 110 (G): 0.462 ----- ----- ----- ----- -0.524 RESID 113 (S): -2.346 ----- ----- ----- ----- -0.165 RESID 115 (L): -0.222 ----- ----- ----- ----- -0.440 RESID 116 (E): -3.695 ----- ----- ----- ----- -0.282 RESID 117 (E): 0.642 ----- ----- ----- ----- -0.074 RESID 118 (L): -2.176 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.623 ----- ----- ----- ----- -0.281 RESID 134 (G): 3.108 ----- ----- ----- ----- 1.121 RESID 138 (L): 0.911 ----- ----- ----- ----- 1.194 RESID 143 (G): 4.276 ----- ----- ----- ----- -0.634 RESID 146 (I): 3.366 ----- ----- ----- ----- -0.165 RESID 148 (D): -0.287 ----- ----- ----- ----- 0.001 RESID 151 (A): 1.083 ----- ----- ----- ----- -0.045 RESID 152 (I): 0.625 ----- ----- ----- ----- -0.957 RESID 158 (L): 0.108 ----- ----- ----- ----- -0.011 RESID 161 (A): 3.507 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.747 ----- ----- ----- ----- -0.410 RESID 181 (T): -8.631 ----- ----- ----- ----- -0.115 RESID 206 (G): 9.294 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.367 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.251 ----- ----- ----- ----- -0.211 RESID 209 (T): -1.130 ----- ----- ----- ----- 1.648 RESID 210 (S): 1.676 ----- ----- ----- ----- -0.808 RESID 212 (V): -1.025 ----- ----- ----- ----- -0.166 RESID 213 (K): 0.479 ----- ----- ----- ----- -0.747 RESID 214 (N): -1.939 ----- ----- ----- ----- 0.116 RESID 220 (L): 1.932 ----- ----- ----- ----- 0.738 RESID 222 (A): 8.571 ----- ----- ----- ----- -0.110 RESID 229 (V): -1.438 ----- ----- ----- ----- -0.152 RESID 230 (N): -1.132 ----- ----- ----- ----- 1.599 RESID 232 (T): -6.055 ----- ----- ----- ----- -0.289 RESID 283 (G): 0.238 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.499 ----- ----- ----- ----- 0.279 RESID 291 (G): 1.937 ----- ----- ----- ----- -0.020 RESID 330 (I): -2.651 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.904 ----- ----- ----- ----- 0.078 RESID 332 (R): -0.205 ----- ----- ----- ----- -0.527 RESID 368 (E): 2.005 ----- ----- ----- ----- 1.043 RESID 370 (L): -0.107 ----- ----- ----- ----- -0.860 RESID 373 (Q): -4.765 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.152 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.886 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.342 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.091 ----- ----- ----- ----- -0.393 RESID 422 (E): 1.723 ----- ----- ----- ----- -0.191 RESID 423 (S): 0.638 ----- ----- ----- ----- 0.608 RESID 425 (E): 0.401 ----- ----- ----- ----- 0.079 RESID 426 (I): 0.880 ----- ----- ----- ----- 1.452 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.524 RESID 475 (Q): -0.399 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.815 ----- ----- ----- ----- -0.494 RESID 496 (G): 0.820 ----- ----- ----- ----- 0.052 RESID 498 (W): -2.549 ----- ----- ----- ----- -1.134 RESID 499 (T): -2.038 ----- ----- ----- ----- 0.385 RESID 557 (T): 17.402 ----- ----- ----- ----- -0.851 RESID 558 (T): 0.499 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.179 ----- ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 95 Average Difference: -0.345 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 95 Average Difference: -0.065 +/- 0.694 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.158 -2.090 RESID 4 (G): H 8.608 8.608 8.257 0.351 RESID 5 (I): N 131.711 131.711 120.613 11.098 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.046 4.838 RESID 7 (A): H 7.841 7.841 8.529 -0.688 RESID 8 (S): N 111.971 111.971 112.710 -0.739 RESID 8 (S): H 7.715 7.715 7.572 0.143 RESID 10 (G): N 104.297 104.297 109.451 -5.154 RESID 10 (G): H 6.261 6.261 7.923 -1.662 RESID 14 (G): N 108.348 108.348 110.950 -2.602 RESID 14 (G): H 8.294 8.294 8.062 0.232 RESID 18 (L): N 129.007 129.007 126.959 2.048 RESID 18 (L): H 8.839 8.839 8.462 0.377 RESID 19 (L): N 129.235 129.235 128.782 0.453 RESID 19 (L): H 8.982 8.982 8.256 0.726 RESID 23 (E): N 122.434 122.434 119.215 3.219 RESID 23 (E): H 8.471 8.471 8.458 0.013 RESID 24 (I): N 124.551 124.551 122.957 1.594 RESID 24 (I): H 8.459 8.459 8.386 0.073 RESID 25 (V): N 131.023 131.023 127.539 3.484 RESID 25 (V): H 8.087 8.087 8.245 -0.158 RESID 26 (I): N 126.563 126.563 126.653 -0.090 RESID 26 (I): H 7.994 7.994 8.337 -0.343 RESID 27 (D): N 128.838 128.838 127.711 1.127 RESID 27 (D): H 9.479 9.479 8.489 0.990 RESID 28 (R): N 124.609 124.609 123.763 0.846 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.077 1.966 RESID 29 (K): H 8.152 8.152 7.605 0.547 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.741 -2.309 RESID 32 (S): H 8.102 8.102 9.191 -1.089 RESID 37 (D): N 118.749 118.749 118.595 0.154 RESID 37 (D): H 8.539 8.539 7.949 0.590 RESID 40 (V): N 122.242 122.242 120.138 2.104 RESID 40 (V): H 8.817 8.817 8.049 0.768 RESID 41 (E): N 119.003 119.003 120.106 -1.103 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.162 1.775 RESID 45 (S): H 9.073 9.073 8.828 0.245 RESID 46 (G): N 111.188 111.188 109.377 1.811 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.491 0.264 RESID 56 (T): N 116.925 116.925 115.809 1.116 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.814 0.020 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.552 0.092 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.356 -2.574 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.613 -1.831 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.908 -1.023 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.082 2.319 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.107 -0.812 RESID 92 (L): H 7.422 7.422 7.588 -0.166 RESID 93 (I): N 120.627 120.627 120.058 0.569 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.421 -2.771 RESID 94 (K): H 8.498 8.498 8.221 0.277 RESID 96 (K): N 115.886 115.886 116.399 -0.513 RESID 96 (K): H 7.154 7.154 8.063 -0.909 RESID 100 (A): N 121.819 121.819 124.436 -2.617 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.288 -7.627 RESID 101 (D): H 9.437 9.437 8.742 0.695 RESID 104 (A): N 118.118 118.118 120.871 -2.753 RESID 104 (A): H 8.328 8.328 8.160 0.168 RESID 110 (G): N 108.385 108.385 107.918 0.467 RESID 110 (G): H 7.984 7.984 8.500 -0.516 RESID 113 (S): N 112.590 112.590 114.933 -2.343 RESID 113 (S): H 8.406 8.406 8.567 -0.161 RESID 115 (L): N 118.313 118.313 118.532 -0.219 RESID 115 (L): H 7.467 7.467 7.906 -0.439 RESID 116 (E): N 116.378 116.378 120.072 -3.694 RESID 116 (E): H 7.756 7.756 8.038 -0.282 RESID 117 (E): N 117.307 117.307 116.665 0.642 RESID 117 (E): H 7.446 7.446 7.520 -0.074 RESID 118 (L): N 119.474 119.474 121.646 -2.172 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.488 -0.621 RESID 122 (Y): H 8.258 8.258 8.538 -0.280 RESID 134 (G): N 109.570 109.570 106.463 3.107 RESID 134 (G): H 8.746 8.746 7.628 1.118 RESID 138 (L): N 119.451 119.451 118.549 0.902 RESID 138 (L): H 8.921 8.921 7.732 1.189 RESID 143 (G): N 109.192 109.192 105.240 3.952 RESID 143 (G): H 7.673 7.673 8.184 -0.511 RESID 146 (I): N 126.426 126.426 125.640 0.786 RESID 146 (I): H 8.295 8.295 8.730 -0.435 RESID 148 (D): N 126.756 126.756 127.080 -0.324 RESID 148 (D): H 8.369 8.369 8.486 -0.117 RESID 151 (A): N 125.461 125.461 124.390 1.071 RESID 151 (A): H 7.407 7.407 7.457 -0.050 RESID 152 (I): N 119.784 119.784 119.221 0.563 RESID 152 (I): H 6.746 6.746 7.690 -0.944 RESID 158 (L): N 127.511 127.511 127.402 0.109 RESID 158 (L): H 8.058 8.058 8.067 -0.009 RESID 161 (A): N 125.207 125.207 121.700 3.507 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.753 -2.757 RESID 162 (D): H 7.475 7.475 7.885 -0.410 RESID 181 (T): N 111.899 111.899 120.529 -8.630 RESID 181 (T): H 8.354 8.354 8.467 -0.113 RESID 206 (G): N 117.211 117.211 107.921 9.290 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.462 0.377 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.096 7.255 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.590 -1.131 RESID 209 (T): H 9.742 9.742 8.094 1.648 RESID 210 (S): N 114.577 114.577 112.898 1.679 RESID 210 (S): H 7.630 7.630 8.438 -0.808 RESID 212 (V): N 119.189 119.189 120.211 -1.022 RESID 212 (V): H 7.299 7.299 7.465 -0.166 RESID 213 (K): N 124.796 124.796 124.312 0.484 RESID 213 (K): H 8.871 8.871 9.620 -0.749 RESID 214 (N): N 118.397 118.397 120.337 -1.940 RESID 214 (N): H 8.508 8.508 8.392 0.116 RESID 220 (L): N 130.815 130.815 128.923 1.892 RESID 220 (L): H 9.089 9.089 8.339 0.750 RESID 222 (A): N 128.761 128.761 120.183 8.578 RESID 222 (A): H 8.440 8.440 8.520 -0.080 RESID 229 (V): N 123.649 123.649 125.071 -1.422 RESID 229 (V): H 8.483 8.483 8.643 -0.160 RESID 230 (N): N 124.668 124.668 125.803 -1.135 RESID 230 (N): H 10.129 10.129 8.530 1.599 RESID 232 (T): N 109.569 109.569 115.605 -6.036 RESID 232 (T): H 7.786 7.786 8.067 -0.281 RESID 283 (G): N 107.398 107.398 107.159 0.239 RESID 283 (G): H 8.129 8.129 8.306 -0.177 RESID 288 (G): N 106.551 106.551 107.131 -0.580 RESID 288 (G): H 7.774 7.774 7.506 0.268 RESID 291 (G): N 106.112 106.112 104.648 1.464 RESID 291 (G): H 7.360 7.360 7.402 -0.042 RESID 330 (I): N 125.891 125.891 128.537 -2.646 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.101 1.910 RESID 331 (V): H 8.978 8.978 8.900 0.078 RESID 332 (R): N 128.386 128.386 128.582 -0.196 RESID 332 (R): H 7.923 7.923 8.448 -0.525 RESID 368 (E): N 120.295 120.295 118.293 2.002 RESID 368 (E): H 9.831 9.831 8.788 1.043 RESID 370 (L): N 121.704 121.704 121.811 -0.107 RESID 370 (L): H 6.739 6.739 7.599 -0.860 RESID 373 (Q): N 115.819 115.819 120.585 -4.766 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.302 -0.016 RESID 386 (L): N 126.834 126.834 126.986 -0.152 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.104 -1.886 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.527 -2.340 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.935 -5.091 RESID 420 (F): H 7.151 7.151 7.542 -0.391 RESID 422 (E): N 127.390 127.390 125.668 1.722 RESID 422 (E): H 8.442 8.442 8.633 -0.191 RESID 423 (S): N 115.144 115.144 114.508 0.636 RESID 423 (S): H 8.591 8.591 7.983 0.608 RESID 425 (E): N 128.863 128.863 128.462 0.401 RESID 425 (E): H 8.779 8.779 8.700 0.079 RESID 426 (I): N 122.399 122.399 121.520 0.879 RESID 426 (I): H 9.634 9.634 8.182 1.452 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.514 0.524 RESID 475 (Q): N 126.671 126.671 127.071 -0.400 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.718 0.855 RESID 481 (V): H 6.827 6.827 7.319 -0.492 RESID 496 (G): N 108.132 108.132 107.314 0.818 RESID 496 (G): H 7.913 7.913 7.862 0.051 RESID 498 (W): N 114.239 114.239 116.791 -2.552 RESID 498 (W): H 6.657 6.657 7.793 -1.136 RESID 499 (T): N 115.578 115.578 117.619 -2.041 RESID 499 (T): H 9.872 9.872 9.487 0.385 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.784 0.494 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.127 0.177 RESID 559 (D): H 9.227 9.227 8.623 0.605 N HA C CA CB H RESID 5 (I): 11.098 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.838 ----- ----- ----- ----- -0.688 RESID 8 (S): -0.739 ----- ----- ----- ----- 0.143 RESID 10 (G): -5.154 ----- ----- ----- ----- -1.662 RESID 14 (G): -2.602 ----- ----- ----- ----- 0.232 RESID 18 (L): 2.048 ----- ----- ----- ----- 0.377 RESID 19 (L): 0.453 ----- ----- ----- ----- 0.726 RESID 23 (E): 3.219 ----- ----- ----- ----- 0.013 RESID 24 (I): 1.594 ----- ----- ----- ----- 0.073 RESID 25 (V): 3.484 ----- ----- ----- ----- -0.158 RESID 26 (I): -0.090 ----- ----- ----- ----- -0.343 RESID 27 (D): 1.127 ----- ----- ----- ----- 0.990 RESID 28 (R): 0.846 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.966 ----- ----- ----- ----- 0.547 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.309 ----- ----- ----- ----- -1.089 RESID 37 (D): 0.154 ----- ----- ----- ----- 0.590 RESID 40 (V): 2.104 ----- ----- ----- ----- 0.768 RESID 41 (E): -1.103 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.775 ----- ----- ----- ----- 0.245 RESID 46 (G): 1.811 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.264 RESID 56 (T): 1.116 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.020 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.092 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.574 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.831 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.023 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.319 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.812 ----- ----- ----- ----- -0.166 RESID 93 (I): 0.569 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.771 ----- ----- ----- ----- 0.277 RESID 96 (K): -0.513 ----- ----- ----- ----- -0.909 RESID 100 (A): -2.617 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.627 ----- ----- ----- ----- 0.695 RESID 104 (A): -2.753 ----- ----- ----- ----- 0.168 RESID 110 (G): 0.467 ----- ----- ----- ----- -0.516 RESID 113 (S): -2.343 ----- ----- ----- ----- -0.161 RESID 115 (L): -0.219 ----- ----- ----- ----- -0.439 RESID 116 (E): -3.694 ----- ----- ----- ----- -0.282 RESID 117 (E): 0.642 ----- ----- ----- ----- -0.074 RESID 118 (L): -2.172 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.621 ----- ----- ----- ----- -0.280 RESID 134 (G): 3.107 ----- ----- ----- ----- 1.118 RESID 138 (L): 0.902 ----- ----- ----- ----- 1.189 RESID 143 (G): 3.952 ----- ----- ----- ----- -0.511 RESID 146 (I): 0.786 ----- ----- ----- ----- -0.435 RESID 148 (D): -0.324 ----- ----- ----- ----- -0.117 RESID 151 (A): 1.071 ----- ----- ----- ----- -0.050 RESID 152 (I): 0.563 ----- ----- ----- ----- -0.944 RESID 158 (L): 0.109 ----- ----- ----- ----- -0.009 RESID 161 (A): 3.507 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.757 ----- ----- ----- ----- -0.410 RESID 181 (T): -8.630 ----- ----- ----- ----- -0.113 RESID 206 (G): 9.290 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.377 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.255 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.131 ----- ----- ----- ----- 1.648 RESID 210 (S): 1.679 ----- ----- ----- ----- -0.808 RESID 212 (V): -1.022 ----- ----- ----- ----- -0.166 RESID 213 (K): 0.484 ----- ----- ----- ----- -0.749 RESID 214 (N): -1.940 ----- ----- ----- ----- 0.116 RESID 220 (L): 1.892 ----- ----- ----- ----- 0.750 RESID 222 (A): 8.578 ----- ----- ----- ----- -0.080 RESID 229 (V): -1.422 ----- ----- ----- ----- -0.160 RESID 230 (N): -1.135 ----- ----- ----- ----- 1.599 RESID 232 (T): -6.036 ----- ----- ----- ----- -0.281 RESID 283 (G): 0.239 ----- ----- ----- ----- -0.177 RESID 288 (G): -0.580 ----- ----- ----- ----- 0.268 RESID 291 (G): 1.464 ----- ----- ----- ----- -0.042 RESID 330 (I): -2.646 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.910 ----- ----- ----- ----- 0.078 RESID 332 (R): -0.196 ----- ----- ----- ----- -0.525 RESID 368 (E): 2.002 ----- ----- ----- ----- 1.043 RESID 370 (L): -0.107 ----- ----- ----- ----- -0.860 RESID 373 (Q): -4.766 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.152 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.886 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.340 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.091 ----- ----- ----- ----- -0.391 RESID 422 (E): 1.722 ----- ----- ----- ----- -0.191 RESID 423 (S): 0.636 ----- ----- ----- ----- 0.608 RESID 425 (E): 0.401 ----- ----- ----- ----- 0.079 RESID 426 (I): 0.879 ----- ----- ----- ----- 1.452 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.524 RESID 475 (Q): -0.400 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.855 ----- ----- ----- ----- -0.492 RESID 496 (G): 0.818 ----- ----- ----- ----- 0.051 RESID 498 (W): -2.552 ----- ----- ----- ----- -1.136 RESID 499 (T): -2.041 ----- ----- ----- ----- 0.385 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.494 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.177 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 95 Average Difference: -0.300 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 95 Average Difference: -0.062 +/- 0.694 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.167 -2.099 RESID 4 (G): H 8.608 8.608 8.259 0.349 RESID 5 (I): N 131.711 131.711 120.611 11.100 RESID 5 (I): H 9.573 9.573 8.416 1.157 RESID 7 (A): N 130.884 130.884 126.046 4.838 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.727 -0.756 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.411 -5.114 RESID 10 (G): H 6.261 6.261 7.916 -1.655 RESID 14 (G): N 108.348 108.348 110.401 -2.053 RESID 14 (G): H 8.294 8.294 8.024 0.270 RESID 18 (L): N 129.007 129.007 126.961 2.046 RESID 18 (L): H 8.839 8.839 8.463 0.376 RESID 19 (L): N 129.235 129.235 128.781 0.454 RESID 19 (L): H 8.982 8.982 8.257 0.725 RESID 23 (E): N 122.434 122.434 119.141 3.293 RESID 23 (E): H 8.471 8.471 8.454 0.017 RESID 24 (I): N 124.551 124.551 122.931 1.620 RESID 24 (I): H 8.459 8.459 8.377 0.082 RESID 25 (V): N 131.023 131.023 127.448 3.575 RESID 25 (V): H 8.087 8.087 8.225 -0.138 RESID 26 (I): N 126.563 126.563 126.650 -0.087 RESID 26 (I): H 7.994 7.994 8.336 -0.342 RESID 27 (D): N 128.838 128.838 127.710 1.128 RESID 27 (D): H 9.479 9.479 8.489 0.990 RESID 28 (R): N 124.609 124.609 123.768 0.841 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.077 1.966 RESID 29 (K): H 8.152 8.152 7.604 0.548 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.747 -2.315 RESID 32 (S): H 8.102 8.102 9.192 -1.090 RESID 37 (D): N 118.749 118.749 118.599 0.150 RESID 37 (D): H 8.539 8.539 7.948 0.591 RESID 40 (V): N 122.242 122.242 120.135 2.107 RESID 40 (V): H 8.817 8.817 8.049 0.768 RESID 41 (E): N 119.003 119.003 120.111 -1.108 RESID 41 (E): H 7.910 7.910 7.926 -0.016 RESID 45 (S): N 116.937 116.937 115.166 1.771 RESID 45 (S): H 9.073 9.073 8.828 0.245 RESID 46 (G): N 111.188 111.188 109.370 1.818 RESID 46 (G): H 7.990 7.990 8.647 -0.657 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.491 0.264 RESID 56 (T): N 116.925 116.925 115.809 1.116 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.816 0.018 RESID 58 (K): H 8.611 8.611 7.480 1.131 RESID 68 (E): N 120.644 120.644 120.545 0.099 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.361 -2.579 RESID 71 (A): H 7.660 7.660 7.637 0.023 RESID 75 (G): N 106.782 106.782 108.614 -1.832 RESID 75 (G): H 7.803 7.803 8.125 -0.322 RESID 81 (E): N 113.885 113.885 114.915 -1.030 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.073 2.328 RESID 83 (E): H 9.055 9.055 8.954 0.101 RESID 92 (L): N 118.295 118.295 119.107 -0.812 RESID 92 (L): H 7.422 7.422 7.588 -0.166 RESID 93 (I): N 120.627 120.627 120.054 0.573 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.428 -2.778 RESID 94 (K): H 8.498 8.498 8.220 0.278 RESID 96 (K): N 115.886 115.886 116.399 -0.513 RESID 96 (K): H 7.154 7.154 8.065 -0.911 RESID 100 (A): N 121.819 121.819 124.434 -2.615 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.285 -7.624 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.870 -2.752 RESID 104 (A): H 8.328 8.328 8.159 0.169 RESID 110 (G): N 108.385 108.385 107.922 0.463 RESID 110 (G): H 7.984 7.984 8.495 -0.511 RESID 113 (S): N 112.590 112.590 114.854 -2.264 RESID 113 (S): H 8.406 8.406 8.480 -0.074 RESID 115 (L): N 118.313 118.313 118.532 -0.219 RESID 115 (L): H 7.467 7.467 7.905 -0.438 RESID 116 (E): N 116.378 116.378 120.073 -3.695 RESID 116 (E): H 7.756 7.756 8.037 -0.281 RESID 117 (E): N 117.307 117.307 116.666 0.641 RESID 117 (E): H 7.446 7.446 7.520 -0.074 RESID 118 (L): N 119.474 119.474 121.648 -2.174 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.488 -0.621 RESID 122 (Y): H 8.258 8.258 8.538 -0.280 RESID 134 (G): N 109.570 109.570 106.462 3.108 RESID 134 (G): H 8.746 8.746 7.631 1.115 RESID 138 (L): N 119.451 119.451 118.546 0.905 RESID 138 (L): H 8.921 8.921 7.734 1.187 RESID 143 (G): N 109.192 109.192 105.336 3.856 RESID 143 (G): H 7.673 7.673 8.184 -0.511 RESID 146 (I): N 126.426 126.426 125.355 1.071 RESID 146 (I): H 8.295 8.295 8.747 -0.452 RESID 148 (D): N 126.756 126.756 127.059 -0.303 RESID 148 (D): H 8.369 8.369 8.416 -0.047 RESID 151 (A): N 125.461 125.461 124.395 1.066 RESID 151 (A): H 7.407 7.407 7.453 -0.046 RESID 152 (I): N 119.784 119.784 119.226 0.558 RESID 152 (I): H 6.746 6.746 7.692 -0.946 RESID 158 (L): N 127.511 127.511 127.403 0.108 RESID 158 (L): H 8.058 8.058 8.068 -0.010 RESID 161 (A): N 125.207 125.207 121.698 3.509 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.748 -2.752 RESID 162 (D): H 7.475 7.475 7.885 -0.410 RESID 181 (T): N 111.899 111.899 120.533 -8.634 RESID 181 (T): H 8.354 8.354 8.469 -0.115 RESID 206 (G): N 117.211 117.211 107.918 9.293 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.465 0.374 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.092 7.259 RESID 208 (V): H 7.799 7.799 8.010 -0.211 RESID 209 (T): N 113.459 113.459 114.596 -1.137 RESID 209 (T): H 9.742 9.742 8.093 1.649 RESID 210 (S): N 114.577 114.577 112.902 1.675 RESID 210 (S): H 7.630 7.630 8.437 -0.807 RESID 212 (V): N 119.189 119.189 120.214 -1.025 RESID 212 (V): H 7.299 7.299 7.465 -0.166 RESID 213 (K): N 124.796 124.796 124.318 0.478 RESID 213 (K): H 8.871 8.871 9.620 -0.749 RESID 214 (N): N 118.397 118.397 120.341 -1.944 RESID 214 (N): H 8.508 8.508 8.392 0.116 RESID 220 (L): N 130.815 130.815 128.886 1.929 RESID 220 (L): H 9.089 9.089 8.355 0.734 RESID 222 (A): N 128.761 128.761 120.180 8.581 RESID 222 (A): H 8.440 8.440 8.550 -0.110 RESID 229 (V): N 123.649 123.649 125.095 -1.446 RESID 229 (V): H 8.483 8.483 8.635 -0.152 RESID 230 (N): N 124.668 124.668 125.804 -1.136 RESID 230 (N): H 10.129 10.129 8.530 1.599 RESID 232 (T): N 109.569 109.569 115.623 -6.054 RESID 232 (T): H 7.786 7.786 8.075 -0.289 RESID 283 (G): N 107.398 107.398 107.159 0.239 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 106.957 -0.406 RESID 288 (G): H 7.774 7.774 7.494 0.280 RESID 291 (G): N 106.112 106.112 104.601 1.511 RESID 291 (G): H 7.360 7.360 7.405 -0.045 RESID 330 (I): N 125.891 125.891 128.544 -2.653 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.115 1.896 RESID 331 (V): H 8.978 8.978 8.901 0.077 RESID 332 (R): N 128.386 128.386 128.595 -0.209 RESID 332 (R): H 7.923 7.923 8.450 -0.527 RESID 368 (E): N 120.295 120.295 118.349 1.946 RESID 368 (E): H 9.831 9.831 8.785 1.046 RESID 370 (L): N 121.704 121.704 121.787 -0.083 RESID 370 (L): H 6.739 6.739 7.598 -0.859 RESID 373 (Q): N 115.819 115.819 120.585 -4.766 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.301 -0.015 RESID 386 (L): N 126.834 126.834 126.985 -0.151 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.101 -1.883 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.531 -2.344 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.934 -5.090 RESID 420 (F): H 7.151 7.151 7.544 -0.393 RESID 422 (E): N 127.390 127.390 125.666 1.724 RESID 422 (E): H 8.442 8.442 8.633 -0.191 RESID 423 (S): N 115.144 115.144 114.507 0.637 RESID 423 (S): H 8.591 8.591 7.984 0.607 RESID 425 (E): N 128.863 128.863 128.464 0.399 RESID 425 (E): H 8.779 8.779 8.701 0.078 RESID 426 (I): N 122.399 122.399 121.519 0.880 RESID 426 (I): H 9.634 9.634 8.181 1.453 RESID 427 (G): N 116.513 116.513 112.232 4.281 RESID 427 (G): H 9.038 9.038 8.512 0.526 RESID 475 (Q): N 126.671 126.671 127.071 -0.400 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.708 0.865 RESID 481 (V): H 6.827 6.827 7.319 -0.492 RESID 496 (G): N 108.132 108.132 107.315 0.817 RESID 496 (G): H 7.913 7.913 7.863 0.050 RESID 498 (W): N 114.239 114.239 116.741 -2.502 RESID 498 (W): H 6.657 6.657 7.803 -1.146 RESID 499 (T): N 115.578 115.578 117.514 -1.936 RESID 499 (T): H 9.872 9.872 8.700 1.172 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.783 0.495 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.127 0.177 RESID 559 (D): H 9.227 9.227 8.622 0.605 N HA C CA CB H RESID 5 (I): 11.100 ----- ----- ----- ----- 1.157 RESID 7 (A): 4.838 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.756 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.114 ----- ----- ----- ----- -1.655 RESID 14 (G): -2.053 ----- ----- ----- ----- 0.270 RESID 18 (L): 2.046 ----- ----- ----- ----- 0.376 RESID 19 (L): 0.454 ----- ----- ----- ----- 0.725 RESID 23 (E): 3.293 ----- ----- ----- ----- 0.017 RESID 24 (I): 1.620 ----- ----- ----- ----- 0.082 RESID 25 (V): 3.575 ----- ----- ----- ----- -0.138 RESID 26 (I): -0.087 ----- ----- ----- ----- -0.342 RESID 27 (D): 1.128 ----- ----- ----- ----- 0.990 RESID 28 (R): 0.841 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.966 ----- ----- ----- ----- 0.548 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.315 ----- ----- ----- ----- -1.090 RESID 37 (D): 0.150 ----- ----- ----- ----- 0.591 RESID 40 (V): 2.107 ----- ----- ----- ----- 0.768 RESID 41 (E): -1.108 ----- ----- ----- ----- -0.016 RESID 45 (S): 1.771 ----- ----- ----- ----- 0.245 RESID 46 (G): 1.818 ----- ----- ----- ----- -0.657 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.264 RESID 56 (T): 1.116 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.018 ----- ----- ----- ----- 1.131 RESID 68 (E): 0.099 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.579 ----- ----- ----- ----- 0.023 RESID 75 (G): -1.832 ----- ----- ----- ----- -0.322 RESID 81 (E): -1.030 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.328 ----- ----- ----- ----- 0.101 RESID 92 (L): -0.812 ----- ----- ----- ----- -0.166 RESID 93 (I): 0.573 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.778 ----- ----- ----- ----- 0.278 RESID 96 (K): -0.513 ----- ----- ----- ----- -0.911 RESID 100 (A): -2.615 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.624 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.752 ----- ----- ----- ----- 0.169 RESID 110 (G): 0.463 ----- ----- ----- ----- -0.511 RESID 113 (S): -2.264 ----- ----- ----- ----- -0.074 RESID 115 (L): -0.219 ----- ----- ----- ----- -0.438 RESID 116 (E): -3.695 ----- ----- ----- ----- -0.281 RESID 117 (E): 0.641 ----- ----- ----- ----- -0.074 RESID 118 (L): -2.174 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.621 ----- ----- ----- ----- -0.280 RESID 134 (G): 3.108 ----- ----- ----- ----- 1.115 RESID 138 (L): 0.905 ----- ----- ----- ----- 1.187 RESID 143 (G): 3.856 ----- ----- ----- ----- -0.511 RESID 146 (I): 1.071 ----- ----- ----- ----- -0.452 RESID 148 (D): -0.303 ----- ----- ----- ----- -0.047 RESID 151 (A): 1.066 ----- ----- ----- ----- -0.046 RESID 152 (I): 0.558 ----- ----- ----- ----- -0.946 RESID 158 (L): 0.108 ----- ----- ----- ----- -0.010 RESID 161 (A): 3.509 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.752 ----- ----- ----- ----- -0.410 RESID 181 (T): -8.634 ----- ----- ----- ----- -0.115 RESID 206 (G): 9.293 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.374 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.259 ----- ----- ----- ----- -0.211 RESID 209 (T): -1.137 ----- ----- ----- ----- 1.649 RESID 210 (S): 1.675 ----- ----- ----- ----- -0.807 RESID 212 (V): -1.025 ----- ----- ----- ----- -0.166 RESID 213 (K): 0.478 ----- ----- ----- ----- -0.749 RESID 214 (N): -1.944 ----- ----- ----- ----- 0.116 RESID 220 (L): 1.929 ----- ----- ----- ----- 0.734 RESID 222 (A): 8.581 ----- ----- ----- ----- -0.110 RESID 229 (V): -1.446 ----- ----- ----- ----- -0.152 RESID 230 (N): -1.136 ----- ----- ----- ----- 1.599 RESID 232 (T): -6.054 ----- ----- ----- ----- -0.289 RESID 283 (G): 0.239 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.406 ----- ----- ----- ----- 0.280 RESID 291 (G): 1.511 ----- ----- ----- ----- -0.045 RESID 330 (I): -2.653 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.896 ----- ----- ----- ----- 0.077 RESID 332 (R): -0.209 ----- ----- ----- ----- -0.527 RESID 368 (E): 1.946 ----- ----- ----- ----- 1.046 RESID 370 (L): -0.083 ----- ----- ----- ----- -0.859 RESID 373 (Q): -4.766 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.015 RESID 386 (L): -0.151 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.883 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.344 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.090 ----- ----- ----- ----- -0.393 RESID 422 (E): 1.724 ----- ----- ----- ----- -0.191 RESID 423 (S): 0.637 ----- ----- ----- ----- 0.607 RESID 425 (E): 0.399 ----- ----- ----- ----- 0.078 RESID 426 (I): 0.880 ----- ----- ----- ----- 1.453 RESID 427 (G): 4.281 ----- ----- ----- ----- 0.526 RESID 475 (Q): -0.400 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.865 ----- ----- ----- ----- -0.492 RESID 496 (G): 0.817 ----- ----- ----- ----- 0.050 RESID 498 (W): -2.502 ----- ----- ----- ----- -1.146 RESID 499 (T): -1.936 ----- ----- ----- ----- 1.172 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.495 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.177 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 95 Average Difference: -0.314 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 95 Average Difference: -0.072 +/- 0.702 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.163 -2.095 RESID 4 (G): H 8.608 8.608 8.257 0.351 RESID 5 (I): N 131.711 131.711 120.611 11.100 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.044 4.840 RESID 7 (A): H 7.841 7.841 8.528 -0.687 RESID 8 (S): N 111.971 111.971 112.718 -0.747 RESID 8 (S): H 7.715 7.715 7.571 0.144 RESID 10 (G): N 104.297 104.297 109.439 -5.142 RESID 10 (G): H 6.261 6.261 7.921 -1.660 RESID 14 (G): N 108.348 108.348 111.055 -2.707 RESID 14 (G): H 8.294 8.294 8.091 0.203 RESID 18 (L): N 129.007 129.007 126.964 2.043 RESID 18 (L): H 8.839 8.839 8.463 0.376 RESID 19 (L): N 129.235 129.235 128.783 0.452 RESID 19 (L): H 8.982 8.982 8.258 0.724 RESID 23 (E): N 122.434 122.434 119.181 3.253 RESID 23 (E): H 8.471 8.471 8.457 0.014 RESID 24 (I): N 124.551 124.551 122.995 1.556 RESID 24 (I): H 8.459 8.459 8.384 0.075 RESID 25 (V): N 131.023 131.023 127.486 3.537 RESID 25 (V): H 8.087 8.087 8.238 -0.151 RESID 26 (I): N 126.563 126.563 126.659 -0.096 RESID 26 (I): H 7.994 7.994 8.336 -0.343 RESID 27 (D): N 128.838 128.838 127.712 1.126 RESID 27 (D): H 9.479 9.479 8.489 0.990 RESID 28 (R): N 124.609 124.609 123.764 0.845 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.077 1.966 RESID 29 (K): H 8.152 8.152 7.604 0.548 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.748 -2.316 RESID 32 (S): H 8.102 8.102 9.194 -1.092 RESID 37 (D): N 118.749 118.749 118.593 0.156 RESID 37 (D): H 8.539 8.539 7.950 0.589 RESID 40 (V): N 122.242 122.242 120.137 2.105 RESID 40 (V): H 8.817 8.817 8.049 0.768 RESID 41 (E): N 119.003 119.003 120.104 -1.101 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.170 1.767 RESID 45 (S): H 9.073 9.073 8.829 0.244 RESID 46 (G): N 111.188 111.188 109.374 1.814 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.983 1.172 RESID 47 (R): H 8.755 8.755 8.490 0.265 RESID 56 (T): N 116.925 116.925 115.808 1.117 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.815 0.019 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.539 0.105 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.361 -2.579 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.611 -1.829 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.910 -1.025 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.078 2.323 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.108 -0.813 RESID 92 (L): H 7.422 7.422 7.589 -0.167 RESID 93 (I): N 120.627 120.627 120.059 0.568 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.420 -2.770 RESID 94 (K): H 8.498 8.498 8.221 0.277 RESID 96 (K): N 115.886 115.886 116.400 -0.514 RESID 96 (K): H 7.154 7.154 8.065 -0.911 RESID 100 (A): N 121.819 121.819 124.424 -2.605 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.292 -7.631 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.873 -2.755 RESID 104 (A): H 8.328 8.328 8.159 0.169 RESID 110 (G): N 108.385 108.385 107.920 0.465 RESID 110 (G): H 7.984 7.984 8.501 -0.517 RESID 113 (S): N 112.590 112.590 114.934 -2.344 RESID 113 (S): H 8.406 8.406 8.567 -0.161 RESID 115 (L): N 118.313 118.313 118.534 -0.221 RESID 115 (L): H 7.467 7.467 7.905 -0.438 RESID 116 (E): N 116.378 116.378 120.070 -3.692 RESID 116 (E): H 7.756 7.756 8.037 -0.281 RESID 117 (E): N 117.307 117.307 116.662 0.645 RESID 117 (E): H 7.446 7.446 7.521 -0.075 RESID 118 (L): N 119.474 119.474 121.647 -2.173 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.486 -0.619 RESID 122 (Y): H 8.258 8.258 8.536 -0.278 RESID 134 (G): N 109.570 109.570 106.461 3.109 RESID 134 (G): H 8.746 8.746 7.628 1.118 RESID 138 (L): N 119.451 119.451 118.546 0.905 RESID 138 (L): H 8.921 8.921 7.732 1.189 RESID 143 (G): N 109.192 109.192 105.246 3.946 RESID 143 (G): H 7.673 7.673 8.183 -0.510 RESID 146 (I): N 126.426 126.426 125.418 1.008 RESID 146 (I): H 8.295 8.295 8.749 -0.454 RESID 148 (D): N 126.756 126.756 127.071 -0.315 RESID 148 (D): H 8.369 8.369 8.453 -0.084 RESID 151 (A): N 125.461 125.461 124.403 1.058 RESID 151 (A): H 7.407 7.407 7.453 -0.046 RESID 152 (I): N 119.784 119.784 119.221 0.563 RESID 152 (I): H 6.746 6.746 7.691 -0.945 RESID 158 (L): N 127.511 127.511 127.394 0.117 RESID 158 (L): H 8.058 8.058 8.067 -0.009 RESID 161 (A): N 125.207 125.207 121.700 3.507 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.752 -2.756 RESID 162 (D): H 7.475 7.475 7.885 -0.410 RESID 181 (T): N 111.899 111.899 120.530 -8.631 RESID 181 (T): H 8.354 8.354 8.467 -0.113 RESID 206 (G): N 117.211 117.211 107.918 9.293 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.462 0.377 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.093 7.258 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.588 -1.129 RESID 209 (T): H 9.742 9.742 8.094 1.648 RESID 210 (S): N 114.577 114.577 112.895 1.682 RESID 210 (S): H 7.630 7.630 8.438 -0.808 RESID 212 (V): N 119.189 119.189 120.215 -1.026 RESID 212 (V): H 7.299 7.299 7.465 -0.166 RESID 213 (K): N 124.796 124.796 124.318 0.478 RESID 213 (K): H 8.871 8.871 9.620 -0.749 RESID 214 (N): N 118.397 118.397 120.340 -1.943 RESID 214 (N): H 8.508 8.508 8.392 0.116 RESID 220 (L): N 130.815 130.815 128.913 1.902 RESID 220 (L): H 9.089 9.089 8.338 0.751 RESID 222 (A): N 128.761 128.761 120.167 8.594 RESID 222 (A): H 8.440 8.440 8.519 -0.079 RESID 229 (V): N 123.649 123.649 125.061 -1.412 RESID 229 (V): H 8.483 8.483 8.642 -0.159 RESID 230 (N): N 124.668 124.668 125.802 -1.134 RESID 230 (N): H 10.129 10.129 8.530 1.599 RESID 232 (T): N 109.569 109.569 115.608 -6.039 RESID 232 (T): H 7.786 7.786 8.068 -0.282 RESID 283 (G): N 107.398 107.398 107.159 0.239 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 107.173 -0.622 RESID 288 (G): H 7.774 7.774 7.441 0.333 RESID 291 (G): N 106.112 106.112 104.503 1.609 RESID 291 (G): H 7.360 7.360 7.397 -0.037 RESID 330 (I): N 125.891 125.891 128.537 -2.646 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.106 1.905 RESID 331 (V): H 8.978 8.978 8.900 0.078 RESID 332 (R): N 128.386 128.386 128.584 -0.198 RESID 332 (R): H 7.923 7.923 8.451 -0.528 RESID 368 (E): N 120.295 120.295 118.308 1.987 RESID 368 (E): H 9.831 9.831 8.790 1.041 RESID 370 (L): N 121.704 121.704 121.820 -0.116 RESID 370 (L): H 6.739 6.739 7.601 -0.862 RESID 373 (Q): N 115.819 115.819 120.584 -4.765 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.301 -0.015 RESID 386 (L): N 126.834 126.834 126.985 -0.151 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.102 -1.884 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.529 -2.342 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.934 -5.090 RESID 420 (F): H 7.151 7.151 7.543 -0.392 RESID 422 (E): N 127.390 127.390 125.668 1.722 RESID 422 (E): H 8.442 8.442 8.634 -0.192 RESID 423 (S): N 115.144 115.144 114.507 0.637 RESID 423 (S): H 8.591 8.591 7.984 0.607 RESID 425 (E): N 128.863 128.863 128.466 0.397 RESID 425 (E): H 8.779 8.779 8.701 0.078 RESID 426 (I): N 122.399 122.399 121.520 0.879 RESID 426 (I): H 9.634 9.634 8.183 1.451 RESID 427 (G): N 116.513 116.513 112.233 4.280 RESID 427 (G): H 9.038 9.038 8.517 0.521 RESID 475 (Q): N 126.671 126.671 127.072 -0.401 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.705 0.868 RESID 481 (V): H 6.827 6.827 7.320 -0.493 RESID 496 (G): N 108.132 108.132 107.311 0.821 RESID 496 (G): H 7.913 7.913 7.860 0.053 RESID 498 (W): N 114.239 114.239 116.710 -2.471 RESID 498 (W): H 6.657 6.657 7.792 -1.135 RESID 499 (T): N 115.578 115.578 117.511 -1.933 RESID 499 (T): H 9.872 9.872 8.701 1.171 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.786 0.492 RESID 558 (T): H 9.116 9.116 8.662 0.455 RESID 559 (D): N 121.304 121.304 121.129 0.175 RESID 559 (D): H 9.227 9.227 8.623 0.604 N HA C CA CB H RESID 5 (I): 11.100 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.840 ----- ----- ----- ----- -0.687 RESID 8 (S): -0.747 ----- ----- ----- ----- 0.144 RESID 10 (G): -5.142 ----- ----- ----- ----- -1.660 RESID 14 (G): -2.707 ----- ----- ----- ----- 0.203 RESID 18 (L): 2.043 ----- ----- ----- ----- 0.376 RESID 19 (L): 0.452 ----- ----- ----- ----- 0.724 RESID 23 (E): 3.253 ----- ----- ----- ----- 0.014 RESID 24 (I): 1.556 ----- ----- ----- ----- 0.075 RESID 25 (V): 3.537 ----- ----- ----- ----- -0.151 RESID 26 (I): -0.096 ----- ----- ----- ----- -0.343 RESID 27 (D): 1.126 ----- ----- ----- ----- 0.990 RESID 28 (R): 0.845 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.966 ----- ----- ----- ----- 0.548 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.316 ----- ----- ----- ----- -1.092 RESID 37 (D): 0.156 ----- ----- ----- ----- 0.589 RESID 40 (V): 2.105 ----- ----- ----- ----- 0.768 RESID 41 (E): -1.101 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.767 ----- ----- ----- ----- 0.244 RESID 46 (G): 1.814 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.172 ----- ----- ----- ----- 0.265 RESID 56 (T): 1.117 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.019 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.105 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.579 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.829 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.025 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.323 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.813 ----- ----- ----- ----- -0.167 RESID 93 (I): 0.568 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.770 ----- ----- ----- ----- 0.277 RESID 96 (K): -0.514 ----- ----- ----- ----- -0.911 RESID 100 (A): -2.605 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.631 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.755 ----- ----- ----- ----- 0.169 RESID 110 (G): 0.465 ----- ----- ----- ----- -0.517 RESID 113 (S): -2.344 ----- ----- ----- ----- -0.161 RESID 115 (L): -0.221 ----- ----- ----- ----- -0.438 RESID 116 (E): -3.692 ----- ----- ----- ----- -0.281 RESID 117 (E): 0.645 ----- ----- ----- ----- -0.075 RESID 118 (L): -2.173 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.619 ----- ----- ----- ----- -0.278 RESID 134 (G): 3.109 ----- ----- ----- ----- 1.118 RESID 138 (L): 0.905 ----- ----- ----- ----- 1.189 RESID 143 (G): 3.946 ----- ----- ----- ----- -0.510 RESID 146 (I): 1.008 ----- ----- ----- ----- -0.454 RESID 148 (D): -0.315 ----- ----- ----- ----- -0.084 RESID 151 (A): 1.058 ----- ----- ----- ----- -0.046 RESID 152 (I): 0.563 ----- ----- ----- ----- -0.945 RESID 158 (L): 0.117 ----- ----- ----- ----- -0.009 RESID 161 (A): 3.507 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.756 ----- ----- ----- ----- -0.410 RESID 181 (T): -8.631 ----- ----- ----- ----- -0.113 RESID 206 (G): 9.293 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.377 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.258 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.129 ----- ----- ----- ----- 1.648 RESID 210 (S): 1.682 ----- ----- ----- ----- -0.808 RESID 212 (V): -1.026 ----- ----- ----- ----- -0.166 RESID 213 (K): 0.478 ----- ----- ----- ----- -0.749 RESID 214 (N): -1.943 ----- ----- ----- ----- 0.116 RESID 220 (L): 1.902 ----- ----- ----- ----- 0.751 RESID 222 (A): 8.594 ----- ----- ----- ----- -0.079 RESID 229 (V): -1.412 ----- ----- ----- ----- -0.159 RESID 230 (N): -1.134 ----- ----- ----- ----- 1.599 RESID 232 (T): -6.039 ----- ----- ----- ----- -0.282 RESID 283 (G): 0.239 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.622 ----- ----- ----- ----- 0.333 RESID 291 (G): 1.609 ----- ----- ----- ----- -0.037 RESID 330 (I): -2.646 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.905 ----- ----- ----- ----- 0.078 RESID 332 (R): -0.198 ----- ----- ----- ----- -0.528 RESID 368 (E): 1.987 ----- ----- ----- ----- 1.041 RESID 370 (L): -0.116 ----- ----- ----- ----- -0.862 RESID 373 (Q): -4.765 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.015 RESID 386 (L): -0.151 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.884 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.342 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.090 ----- ----- ----- ----- -0.392 RESID 422 (E): 1.722 ----- ----- ----- ----- -0.192 RESID 423 (S): 0.637 ----- ----- ----- ----- 0.607 RESID 425 (E): 0.397 ----- ----- ----- ----- 0.078 RESID 426 (I): 0.879 ----- ----- ----- ----- 1.451 RESID 427 (G): 4.280 ----- ----- ----- ----- 0.521 RESID 475 (Q): -0.401 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.868 ----- ----- ----- ----- -0.493 RESID 496 (G): 0.821 ----- ----- ----- ----- 0.053 RESID 498 (W): -2.471 ----- ----- ----- ----- -1.135 RESID 499 (T): -1.933 ----- ----- ----- ----- 1.171 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.492 ----- ----- ----- ----- 0.455 RESID 559 (D): 0.175 ----- ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 95 Average Difference: -0.305 +/- 3.509 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 95 Average Difference: -0.071 +/- 0.703 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.166 -2.098 RESID 4 (G): H 8.608 8.608 8.256 0.352 RESID 5 (I): N 131.711 131.711 120.611 11.100 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.043 4.841 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.717 -0.746 RESID 8 (S): H 7.715 7.715 7.573 0.142 RESID 10 (G): N 104.297 104.297 109.424 -5.127 RESID 10 (G): H 6.261 6.261 7.918 -1.657 RESID 14 (G): N 108.348 108.348 111.098 -2.750 RESID 14 (G): H 8.294 8.294 8.220 0.074 RESID 18 (L): N 129.007 129.007 126.966 2.041 RESID 18 (L): H 8.839 8.839 8.465 0.374 RESID 19 (L): N 129.235 129.235 128.789 0.446 RESID 19 (L): H 8.982 8.982 8.259 0.723 RESID 23 (E): N 122.434 122.434 119.227 3.207 RESID 23 (E): H 8.471 8.471 8.458 0.013 RESID 24 (I): N 124.551 124.551 123.021 1.530 RESID 24 (I): H 8.459 8.459 8.386 0.073 RESID 25 (V): N 131.023 131.023 127.527 3.496 RESID 25 (V): H 8.087 8.087 8.239 -0.152 RESID 26 (I): N 126.563 126.563 126.665 -0.102 RESID 26 (I): H 7.994 7.994 8.338 -0.344 RESID 27 (D): N 128.838 128.838 127.723 1.115 RESID 27 (D): H 9.479 9.479 8.489 0.990 RESID 28 (R): N 124.609 124.609 123.757 0.852 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.075 1.968 RESID 29 (K): H 8.152 8.152 7.605 0.547 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.752 -2.320 RESID 32 (S): H 8.102 8.102 9.192 -1.090 RESID 37 (D): N 118.749 118.749 118.596 0.153 RESID 37 (D): H 8.539 8.539 7.949 0.590 RESID 40 (V): N 122.242 122.242 120.137 2.105 RESID 40 (V): H 8.817 8.817 8.048 0.769 RESID 41 (E): N 119.003 119.003 120.105 -1.102 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.160 1.777 RESID 45 (S): H 9.073 9.073 8.830 0.243 RESID 46 (G): N 111.188 111.188 109.374 1.814 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.982 1.173 RESID 47 (R): H 8.755 8.755 8.490 0.265 RESID 56 (T): N 116.925 116.925 115.808 1.117 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.815 0.019 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.544 0.100 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.359 -2.577 RESID 71 (A): H 7.660 7.660 7.637 0.023 RESID 75 (G): N 106.782 106.782 108.613 -1.831 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.912 -1.027 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.074 2.327 RESID 83 (E): H 9.055 9.055 8.954 0.101 RESID 92 (L): N 118.295 118.295 119.107 -0.812 RESID 92 (L): H 7.422 7.422 7.589 -0.167 RESID 93 (I): N 120.627 120.627 120.054 0.573 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.427 -2.777 RESID 94 (K): H 8.498 8.498 8.221 0.277 RESID 96 (K): N 115.886 115.886 116.396 -0.510 RESID 96 (K): H 7.154 7.154 8.066 -0.912 RESID 100 (A): N 121.819 121.819 124.433 -2.614 RESID 100 (A): H 10.542 10.542 8.262 2.280 RESID 101 (D): N 109.661 109.661 117.288 -7.627 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.870 -2.752 RESID 104 (A): H 8.328 8.328 8.160 0.168 RESID 110 (G): N 108.385 108.385 107.922 0.463 RESID 110 (G): H 7.984 7.984 8.502 -0.518 RESID 113 (S): N 112.590 112.590 114.935 -2.345 RESID 113 (S): H 8.406 8.406 8.569 -0.163 RESID 115 (L): N 118.313 118.313 118.534 -0.221 RESID 115 (L): H 7.467 7.467 7.905 -0.438 RESID 116 (E): N 116.378 116.378 120.068 -3.690 RESID 116 (E): H 7.756 7.756 8.039 -0.283 RESID 117 (E): N 117.307 117.307 116.665 0.642 RESID 117 (E): H 7.446 7.446 7.521 -0.075 RESID 118 (L): N 119.474 119.474 121.642 -2.168 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.485 -0.618 RESID 122 (Y): H 8.258 8.258 8.536 -0.278 RESID 134 (G): N 109.570 109.570 106.463 3.107 RESID 134 (G): H 8.746 8.746 7.628 1.118 RESID 138 (L): N 119.451 119.451 118.543 0.908 RESID 138 (L): H 8.921 8.921 7.730 1.191 RESID 143 (G): N 109.192 109.192 105.315 3.877 RESID 143 (G): H 7.673 7.673 8.184 -0.511 RESID 146 (I): N 126.426 126.426 125.133 1.293 RESID 146 (I): H 8.295 8.295 8.751 -0.456 RESID 148 (D): N 126.756 126.756 127.054 -0.298 RESID 148 (D): H 8.369 8.369 8.447 -0.077 RESID 151 (A): N 125.461 125.461 124.376 1.085 RESID 151 (A): H 7.407 7.407 7.449 -0.042 RESID 152 (I): N 119.784 119.784 119.229 0.555 RESID 152 (I): H 6.746 6.746 7.694 -0.948 RESID 158 (L): N 127.511 127.511 127.416 0.095 RESID 158 (L): H 8.058 8.058 8.074 -0.016 RESID 161 (A): N 125.207 125.207 121.702 3.505 RESID 161 (A): H 9.201 9.201 8.866 0.335 RESID 162 (D): N 110.996 110.996 113.757 -2.761 RESID 162 (D): H 7.475 7.475 7.886 -0.411 RESID 181 (T): N 111.899 111.899 120.533 -8.634 RESID 181 (T): H 8.354 8.354 8.467 -0.113 RESID 206 (G): N 117.211 117.211 107.919 9.292 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.465 0.374 RESID 207 (S): H 7.865 7.865 7.526 0.339 RESID 208 (V): N 128.351 128.351 121.089 7.262 RESID 208 (V): H 7.799 7.799 8.008 -0.209 RESID 209 (T): N 113.459 113.459 114.593 -1.134 RESID 209 (T): H 9.742 9.742 8.092 1.650 RESID 210 (S): N 114.577 114.577 112.897 1.680 RESID 210 (S): H 7.630 7.630 8.437 -0.807 RESID 212 (V): N 119.189 119.189 120.212 -1.023 RESID 212 (V): H 7.299 7.299 7.464 -0.165 RESID 213 (K): N 124.796 124.796 124.311 0.485 RESID 213 (K): H 8.871 8.871 9.621 -0.750 RESID 214 (N): N 118.397 118.397 120.339 -1.942 RESID 214 (N): H 8.508 8.508 8.392 0.116 RESID 220 (L): N 130.815 130.815 128.965 1.850 RESID 220 (L): H 9.089 9.089 8.317 0.772 RESID 222 (A): N 128.761 128.761 120.032 8.729 RESID 222 (A): H 8.440 8.440 8.536 -0.096 RESID 229 (V): N 123.649 123.649 125.122 -1.473 RESID 229 (V): H 8.483 8.483 8.630 -0.147 RESID 230 (N): N 124.668 124.668 125.788 -1.120 RESID 230 (N): H 10.129 10.129 8.518 1.611 RESID 232 (T): N 109.569 109.569 115.617 -6.048 RESID 232 (T): H 7.786 7.786 8.071 -0.285 RESID 283 (G): N 107.398 107.398 107.160 0.238 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 106.991 -0.440 RESID 288 (G): H 7.774 7.774 7.502 0.272 RESID 291 (G): N 106.112 106.112 103.972 2.140 RESID 291 (G): H 7.360 7.360 7.366 -0.006 RESID 330 (I): N 125.891 125.891 128.539 -2.648 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.104 1.907 RESID 331 (V): H 8.978 8.978 8.900 0.078 RESID 332 (R): N 128.386 128.386 128.595 -0.209 RESID 332 (R): H 7.923 7.923 8.451 -0.528 RESID 368 (E): N 120.295 120.295 118.364 1.931 RESID 368 (E): H 9.831 9.831 8.787 1.044 RESID 370 (L): N 121.704 121.704 121.805 -0.101 RESID 370 (L): H 6.739 6.739 7.602 -0.863 RESID 373 (Q): N 115.819 115.819 120.584 -4.765 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.302 -0.016 RESID 386 (L): N 126.834 126.834 126.987 -0.153 RESID 386 (L): H 9.300 9.300 8.147 1.153 RESID 399 (V): N 117.218 117.218 119.103 -1.885 RESID 399 (V): H 6.947 6.947 7.359 -0.412 RESID 419 (A): N 125.187 125.187 127.618 -2.431 RESID 419 (A): H 8.324 8.324 8.637 -0.313 RESID 420 (F): N 110.844 110.844 116.146 -5.302 RESID 420 (F): H 7.151 7.151 7.625 -0.474 RESID 422 (E): N 127.390 127.390 125.627 1.763 RESID 422 (E): H 8.442 8.442 8.597 -0.155 RESID 423 (S): N 115.144 115.144 114.509 0.635 RESID 423 (S): H 8.591 8.591 7.975 0.616 RESID 425 (E): N 128.863 128.863 128.468 0.395 RESID 425 (E): H 8.779 8.779 8.703 0.076 RESID 426 (I): N 122.399 122.399 121.522 0.877 RESID 426 (I): H 9.634 9.634 8.184 1.450 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.518 0.520 RESID 475 (Q): N 126.671 126.671 127.071 -0.400 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.727 0.846 RESID 481 (V): H 6.827 6.827 7.321 -0.494 RESID 496 (G): N 108.132 108.132 107.313 0.819 RESID 496 (G): H 7.913 7.913 7.859 0.054 RESID 498 (W): N 114.239 114.239 116.713 -2.474 RESID 498 (W): H 6.657 6.657 7.793 -1.136 RESID 499 (T): N 115.578 115.578 117.513 -1.935 RESID 499 (T): H 9.872 9.872 8.701 1.171 RESID 557 (T): N 132.226 132.226 114.824 17.402 RESID 557 (T): H 6.536 6.536 7.388 -0.852 RESID 558 (T): N 121.278 121.278 120.758 0.520 RESID 558 (T): H 9.116 9.116 8.663 0.453 RESID 559 (D): N 121.304 121.304 121.114 0.190 RESID 559 (D): H 9.227 9.227 8.623 0.604 N HA C CA CB H RESID 5 (I): 11.100 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.841 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.746 ----- ----- ----- ----- 0.142 RESID 10 (G): -5.127 ----- ----- ----- ----- -1.657 RESID 14 (G): -2.750 ----- ----- ----- ----- 0.074 RESID 18 (L): 2.041 ----- ----- ----- ----- 0.374 RESID 19 (L): 0.446 ----- ----- ----- ----- 0.723 RESID 23 (E): 3.207 ----- ----- ----- ----- 0.013 RESID 24 (I): 1.530 ----- ----- ----- ----- 0.073 RESID 25 (V): 3.496 ----- ----- ----- ----- -0.152 RESID 26 (I): -0.102 ----- ----- ----- ----- -0.344 RESID 27 (D): 1.115 ----- ----- ----- ----- 0.990 RESID 28 (R): 0.852 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.968 ----- ----- ----- ----- 0.547 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.320 ----- ----- ----- ----- -1.090 RESID 37 (D): 0.153 ----- ----- ----- ----- 0.590 RESID 40 (V): 2.105 ----- ----- ----- ----- 0.769 RESID 41 (E): -1.102 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.777 ----- ----- ----- ----- 0.243 RESID 46 (G): 1.814 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.173 ----- ----- ----- ----- 0.265 RESID 56 (T): 1.117 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.019 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.100 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.577 ----- ----- ----- ----- 0.023 RESID 75 (G): -1.831 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.027 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.327 ----- ----- ----- ----- 0.101 RESID 92 (L): -0.812 ----- ----- ----- ----- -0.167 RESID 93 (I): 0.573 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.777 ----- ----- ----- ----- 0.277 RESID 96 (K): -0.510 ----- ----- ----- ----- -0.912 RESID 100 (A): -2.614 ----- ----- ----- ----- 2.280 RESID 101 (D): -7.627 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.752 ----- ----- ----- ----- 0.168 RESID 110 (G): 0.463 ----- ----- ----- ----- -0.518 RESID 113 (S): -2.345 ----- ----- ----- ----- -0.163 RESID 115 (L): -0.221 ----- ----- ----- ----- -0.438 RESID 116 (E): -3.690 ----- ----- ----- ----- -0.283 RESID 117 (E): 0.642 ----- ----- ----- ----- -0.075 RESID 118 (L): -2.168 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.618 ----- ----- ----- ----- -0.278 RESID 134 (G): 3.107 ----- ----- ----- ----- 1.118 RESID 138 (L): 0.908 ----- ----- ----- ----- 1.191 RESID 143 (G): 3.877 ----- ----- ----- ----- -0.511 RESID 146 (I): 1.293 ----- ----- ----- ----- -0.456 RESID 148 (D): -0.298 ----- ----- ----- ----- -0.077 RESID 151 (A): 1.085 ----- ----- ----- ----- -0.042 RESID 152 (I): 0.555 ----- ----- ----- ----- -0.948 RESID 158 (L): 0.095 ----- ----- ----- ----- -0.016 RESID 161 (A): 3.505 ----- ----- ----- ----- 0.335 RESID 162 (D): -2.761 ----- ----- ----- ----- -0.411 RESID 181 (T): -8.634 ----- ----- ----- ----- -0.113 RESID 206 (G): 9.292 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.374 ----- ----- ----- ----- 0.339 RESID 208 (V): 7.262 ----- ----- ----- ----- -0.209 RESID 209 (T): -1.134 ----- ----- ----- ----- 1.650 RESID 210 (S): 1.680 ----- ----- ----- ----- -0.807 RESID 212 (V): -1.023 ----- ----- ----- ----- -0.165 RESID 213 (K): 0.485 ----- ----- ----- ----- -0.750 RESID 214 (N): -1.942 ----- ----- ----- ----- 0.116 RESID 220 (L): 1.850 ----- ----- ----- ----- 0.772 RESID 222 (A): 8.729 ----- ----- ----- ----- -0.096 RESID 229 (V): -1.473 ----- ----- ----- ----- -0.147 RESID 230 (N): -1.120 ----- ----- ----- ----- 1.611 RESID 232 (T): -6.048 ----- ----- ----- ----- -0.285 RESID 283 (G): 0.238 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.440 ----- ----- ----- ----- 0.272 RESID 291 (G): 2.140 ----- ----- ----- ----- -0.006 RESID 330 (I): -2.648 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.907 ----- ----- ----- ----- 0.078 RESID 332 (R): -0.209 ----- ----- ----- ----- -0.528 RESID 368 (E): 1.931 ----- ----- ----- ----- 1.044 RESID 370 (L): -0.101 ----- ----- ----- ----- -0.863 RESID 373 (Q): -4.765 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.153 ----- ----- ----- ----- 1.153 RESID 399 (V): -1.885 ----- ----- ----- ----- -0.412 RESID 419 (A): -2.431 ----- ----- ----- ----- -0.313 RESID 420 (F): -5.302 ----- ----- ----- ----- -0.474 RESID 422 (E): 1.763 ----- ----- ----- ----- -0.155 RESID 423 (S): 0.635 ----- ----- ----- ----- 0.616 RESID 425 (E): 0.395 ----- ----- ----- ----- 0.076 RESID 426 (I): 0.877 ----- ----- ----- ----- 1.450 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.520 RESID 475 (Q): -0.400 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.846 ----- ----- ----- ----- -0.494 RESID 496 (G): 0.819 ----- ----- ----- ----- 0.054 RESID 498 (W): -2.474 ----- ----- ----- ----- -1.136 RESID 499 (T): -1.935 ----- ----- ----- ----- 1.171 RESID 557 (T): 17.402 ----- ----- ----- ----- -0.852 RESID 558 (T): 0.520 ----- ----- ----- ----- 0.453 RESID 559 (D): 0.190 ----- ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 3.514 ppm Count: 95 Average Difference: -0.310 +/- 3.519 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 95 Average Difference: -0.069 +/- 0.703 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.163 -2.095 RESID 4 (G): H 8.608 8.608 8.259 0.349 RESID 5 (I): N 131.711 131.711 120.614 11.097 RESID 5 (I): H 9.573 9.573 8.417 1.156 RESID 7 (A): N 130.884 130.884 126.044 4.840 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.720 -0.749 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.422 -5.125 RESID 10 (G): H 6.261 6.261 7.917 -1.656 RESID 14 (G): N 108.348 108.348 110.402 -2.054 RESID 14 (G): H 8.294 8.294 8.026 0.268 RESID 18 (L): N 129.007 129.007 126.966 2.041 RESID 18 (L): H 8.839 8.839 8.462 0.377 RESID 19 (L): N 129.235 129.235 129.328 -0.093 RESID 19 (L): H 8.982 8.982 8.247 0.735 RESID 23 (E): N 122.434 122.434 119.270 3.164 RESID 23 (E): H 8.471 8.471 8.457 0.014 RESID 24 (I): N 124.551 124.551 123.060 1.491 RESID 24 (I): H 8.459 8.459 8.382 0.077 RESID 25 (V): N 131.023 131.023 127.559 3.464 RESID 25 (V): H 8.087 8.087 8.237 -0.150 RESID 26 (I): N 126.563 126.563 126.661 -0.098 RESID 26 (I): H 7.994 7.994 8.331 -0.337 RESID 27 (D): N 128.838 128.838 127.709 1.129 RESID 27 (D): H 9.479 9.479 8.487 0.992 RESID 28 (R): N 124.609 124.609 123.761 0.848 RESID 28 (R): H 8.299 8.299 7.943 0.356 RESID 29 (K): N 123.043 123.043 121.080 1.963 RESID 29 (K): H 8.152 8.152 7.605 0.547 RESID 30 (K): N 123.947 123.947 122.885 1.062 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.735 -2.303 RESID 32 (S): H 8.102 8.102 9.192 -1.090 RESID 37 (D): N 118.749 118.749 118.599 0.150 RESID 37 (D): H 8.539 8.539 7.949 0.590 RESID 40 (V): N 122.242 122.242 120.137 2.105 RESID 40 (V): H 8.817 8.817 8.048 0.769 RESID 41 (E): N 119.003 119.003 120.106 -1.103 RESID 41 (E): H 7.910 7.910 7.926 -0.016 RESID 45 (S): N 116.937 116.937 115.166 1.771 RESID 45 (S): H 9.073 9.073 8.828 0.245 RESID 46 (G): N 111.188 111.188 109.372 1.816 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.986 1.169 RESID 47 (R): H 8.755 8.755 8.492 0.263 RESID 56 (T): N 116.925 116.925 115.811 1.114 RESID 56 (T): H 7.602 7.602 7.529 0.073 RESID 58 (K): N 120.834 120.834 120.817 0.017 RESID 58 (K): H 8.611 8.611 7.481 1.130 RESID 68 (E): N 120.644 120.644 120.549 0.095 RESID 68 (E): H 8.986 8.986 8.782 0.204 RESID 71 (A): N 118.782 118.782 121.356 -2.574 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.613 -1.831 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.914 -1.029 RESID 81 (E): H 7.963 7.963 7.797 0.166 RESID 83 (E): N 129.401 129.401 127.077 2.324 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.107 -0.812 RESID 92 (L): H 7.422 7.422 7.587 -0.165 RESID 93 (I): N 120.627 120.627 120.056 0.571 RESID 93 (I): H 7.601 7.601 7.537 0.064 RESID 94 (K): N 115.650 115.650 118.456 -2.806 RESID 94 (K): H 8.498 8.498 8.219 0.279 RESID 96 (K): N 115.886 115.886 116.401 -0.515 RESID 96 (K): H 7.154 7.154 8.064 -0.910 RESID 100 (A): N 121.819 121.819 124.421 -2.602 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.283 -7.622 RESID 101 (D): H 9.437 9.437 8.740 0.697 RESID 104 (A): N 118.118 118.118 120.890 -2.772 RESID 104 (A): H 8.328 8.328 8.156 0.172 RESID 110 (G): N 108.385 108.385 107.905 0.480 RESID 110 (G): H 7.984 7.984 8.468 -0.484 RESID 113 (S): N 112.590 112.590 114.925 -2.335 RESID 113 (S): H 8.406 8.406 8.554 -0.148 RESID 115 (L): N 118.313 118.313 118.534 -0.221 RESID 115 (L): H 7.467 7.467 7.900 -0.433 RESID 116 (E): N 116.378 116.378 120.067 -3.689 RESID 116 (E): H 7.756 7.756 8.033 -0.277 RESID 117 (E): N 117.307 117.307 116.667 0.640 RESID 117 (E): H 7.446 7.446 7.519 -0.073 RESID 118 (L): N 119.474 119.474 121.642 -2.168 RESID 118 (L): H 7.218 7.218 7.520 -0.302 RESID 122 (Y): N 119.867 119.867 120.491 -0.624 RESID 122 (Y): H 8.258 8.258 8.543 -0.285 RESID 134 (G): N 109.570 109.570 106.480 3.090 RESID 134 (G): H 8.746 8.746 7.644 1.102 RESID 138 (L): N 119.451 119.451 118.549 0.902 RESID 138 (L): H 8.921 8.921 7.741 1.180 RESID 143 (G): N 109.192 109.192 104.999 4.193 RESID 143 (G): H 7.673 7.673 8.173 -0.500 RESID 146 (I): N 126.426 126.426 125.521 0.905 RESID 146 (I): H 8.295 8.295 8.522 -0.227 RESID 148 (D): N 126.756 126.756 127.044 -0.288 RESID 148 (D): H 8.369 8.369 8.545 -0.176 RESID 151 (A): N 125.461 125.461 124.372 1.089 RESID 151 (A): H 7.407 7.407 7.462 -0.055 RESID 152 (I): N 119.784 119.784 119.215 0.569 RESID 152 (I): H 6.746 6.746 7.688 -0.942 RESID 158 (L): N 127.511 127.511 127.399 0.112 RESID 158 (L): H 8.058 8.058 8.068 -0.010 RESID 161 (A): N 125.207 125.207 121.701 3.506 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.749 -2.753 RESID 162 (D): H 7.475 7.475 7.884 -0.409 RESID 181 (T): N 111.899 111.899 120.529 -8.630 RESID 181 (T): H 8.354 8.354 8.470 -0.116 RESID 206 (G): N 117.211 117.211 107.920 9.291 RESID 206 (G): H 10.135 10.135 8.718 1.417 RESID 207 (S): N 112.839 112.839 112.463 0.376 RESID 207 (S): H 7.865 7.865 7.527 0.338 RESID 208 (V): N 128.351 128.351 121.100 7.251 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.589 -1.130 RESID 209 (T): H 9.742 9.742 8.094 1.648 RESID 210 (S): N 114.577 114.577 112.896 1.681 RESID 210 (S): H 7.630 7.630 8.438 -0.808 RESID 212 (V): N 119.189 119.189 120.216 -1.027 RESID 212 (V): H 7.299 7.299 7.465 -0.166 RESID 213 (K): N 124.796 124.796 124.295 0.501 RESID 213 (K): H 8.871 8.871 9.623 -0.752 RESID 214 (N): N 118.397 118.397 120.372 -1.975 RESID 214 (N): H 8.508 8.508 8.387 0.121 RESID 220 (L): N 130.815 130.815 128.797 2.018 RESID 220 (L): H 9.089 9.089 8.356 0.733 RESID 222 (A): N 128.761 128.761 120.226 8.535 RESID 222 (A): H 8.440 8.440 8.558 -0.118 RESID 229 (V): N 123.649 123.649 125.143 -1.494 RESID 229 (V): H 8.483 8.483 8.637 -0.154 RESID 230 (N): N 124.668 124.668 125.809 -1.141 RESID 230 (N): H 10.129 10.129 8.530 1.599 RESID 232 (T): N 109.569 109.569 115.609 -6.040 RESID 232 (T): H 7.786 7.786 8.072 -0.286 RESID 283 (G): N 107.398 107.398 107.155 0.243 RESID 283 (G): H 8.129 8.129 8.304 -0.175 RESID 288 (G): N 106.551 106.551 107.018 -0.467 RESID 288 (G): H 7.774 7.774 7.499 0.275 RESID 291 (G): N 106.112 106.112 104.610 1.502 RESID 291 (G): H 7.360 7.360 7.476 -0.116 RESID 330 (I): N 125.891 125.891 128.575 -2.684 RESID 330 (I): H 7.596 7.596 8.291 -0.695 RESID 331 (V): N 130.011 130.011 128.131 1.880 RESID 331 (V): H 8.978 8.978 8.902 0.076 RESID 332 (R): N 128.386 128.386 128.589 -0.203 RESID 332 (R): H 7.923 7.923 8.427 -0.504 RESID 368 (E): N 120.295 120.295 118.380 1.915 RESID 368 (E): H 9.831 9.831 8.792 1.039 RESID 370 (L): N 121.704 121.704 121.785 -0.081 RESID 370 (L): H 6.739 6.739 7.600 -0.861 RESID 373 (Q): N 115.819 115.819 120.586 -4.767 RESID 373 (Q): H 7.260 7.260 7.792 -0.532 RESID 384 (G): N 106.461 106.461 106.003 0.458 RESID 384 (G): H 7.286 7.286 7.304 -0.018 RESID 386 (L): N 126.834 126.834 126.987 -0.153 RESID 386 (L): H 9.300 9.300 8.148 1.152 RESID 399 (V): N 117.218 117.218 119.097 -1.879 RESID 399 (V): H 6.947 6.947 7.352 -0.405 RESID 419 (A): N 125.187 125.187 127.531 -2.344 RESID 419 (A): H 8.324 8.324 8.625 -0.301 RESID 420 (F): N 110.844 110.844 115.935 -5.091 RESID 420 (F): H 7.151 7.151 7.544 -0.393 RESID 422 (E): N 127.390 127.390 125.665 1.725 RESID 422 (E): H 8.442 8.442 8.632 -0.190 RESID 423 (S): N 115.144 115.144 114.501 0.643 RESID 423 (S): H 8.591 8.591 7.984 0.607 RESID 425 (E): N 128.863 128.863 128.485 0.378 RESID 425 (E): H 8.779 8.779 8.699 0.080 RESID 426 (I): N 122.399 122.399 121.518 0.881 RESID 426 (I): H 9.634 9.634 8.181 1.453 RESID 427 (G): N 116.513 116.513 112.233 4.280 RESID 427 (G): H 9.038 9.038 8.513 0.525 RESID 475 (Q): N 126.671 126.671 127.092 -0.421 RESID 475 (Q): H 5.948 5.948 7.654 -1.706 RESID 481 (V): N 123.573 123.573 122.717 0.856 RESID 481 (V): H 6.827 6.827 7.320 -0.493 RESID 496 (G): N 108.132 108.132 107.302 0.830 RESID 496 (G): H 7.913 7.913 7.861 0.052 RESID 498 (W): N 114.239 114.239 116.779 -2.540 RESID 498 (W): H 6.657 6.657 7.786 -1.129 RESID 499 (T): N 115.578 115.578 117.610 -2.032 RESID 499 (T): H 9.872 9.872 9.489 0.383 RESID 557 (T): N 132.226 132.226 114.824 17.402 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.784 0.494 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.128 0.176 RESID 559 (D): H 9.227 9.227 8.623 0.604 N HA C CA CB H RESID 5 (I): 11.097 ----- ----- ----- ----- 1.156 RESID 7 (A): 4.840 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.749 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.125 ----- ----- ----- ----- -1.656 RESID 14 (G): -2.054 ----- ----- ----- ----- 0.268 RESID 18 (L): 2.041 ----- ----- ----- ----- 0.377 RESID 19 (L): -0.093 ----- ----- ----- ----- 0.735 RESID 23 (E): 3.164 ----- ----- ----- ----- 0.014 RESID 24 (I): 1.491 ----- ----- ----- ----- 0.077 RESID 25 (V): 3.464 ----- ----- ----- ----- -0.150 RESID 26 (I): -0.098 ----- ----- ----- ----- -0.337 RESID 27 (D): 1.129 ----- ----- ----- ----- 0.992 RESID 28 (R): 0.848 ----- ----- ----- ----- 0.356 RESID 29 (K): 1.963 ----- ----- ----- ----- 0.547 RESID 30 (K): 1.062 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.303 ----- ----- ----- ----- -1.090 RESID 37 (D): 0.150 ----- ----- ----- ----- 0.590 RESID 40 (V): 2.105 ----- ----- ----- ----- 0.769 RESID 41 (E): -1.103 ----- ----- ----- ----- -0.016 RESID 45 (S): 1.771 ----- ----- ----- ----- 0.245 RESID 46 (G): 1.816 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.169 ----- ----- ----- ----- 0.263 RESID 56 (T): 1.114 ----- ----- ----- ----- 0.073 RESID 58 (K): 0.017 ----- ----- ----- ----- 1.130 RESID 68 (E): 0.095 ----- ----- ----- ----- 0.204 RESID 71 (A): -2.574 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.831 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.029 ----- ----- ----- ----- 0.166 RESID 83 (E): 2.324 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.812 ----- ----- ----- ----- -0.165 RESID 93 (I): 0.571 ----- ----- ----- ----- 0.064 RESID 94 (K): -2.806 ----- ----- ----- ----- 0.279 RESID 96 (K): -0.515 ----- ----- ----- ----- -0.910 RESID 100 (A): -2.602 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.622 ----- ----- ----- ----- 0.697 RESID 104 (A): -2.772 ----- ----- ----- ----- 0.172 RESID 110 (G): 0.480 ----- ----- ----- ----- -0.484 RESID 113 (S): -2.335 ----- ----- ----- ----- -0.148 RESID 115 (L): -0.221 ----- ----- ----- ----- -0.433 RESID 116 (E): -3.689 ----- ----- ----- ----- -0.277 RESID 117 (E): 0.640 ----- ----- ----- ----- -0.073 RESID 118 (L): -2.168 ----- ----- ----- ----- -0.302 RESID 122 (Y): -0.624 ----- ----- ----- ----- -0.285 RESID 134 (G): 3.090 ----- ----- ----- ----- 1.102 RESID 138 (L): 0.902 ----- ----- ----- ----- 1.180 RESID 143 (G): 4.193 ----- ----- ----- ----- -0.500 RESID 146 (I): 0.905 ----- ----- ----- ----- -0.227 RESID 148 (D): -0.288 ----- ----- ----- ----- -0.176 RESID 151 (A): 1.089 ----- ----- ----- ----- -0.055 RESID 152 (I): 0.569 ----- ----- ----- ----- -0.942 RESID 158 (L): 0.112 ----- ----- ----- ----- -0.010 RESID 161 (A): 3.506 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.753 ----- ----- ----- ----- -0.409 RESID 181 (T): -8.630 ----- ----- ----- ----- -0.116 RESID 206 (G): 9.291 ----- ----- ----- ----- 1.417 RESID 207 (S): 0.376 ----- ----- ----- ----- 0.338 RESID 208 (V): 7.251 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.130 ----- ----- ----- ----- 1.648 RESID 210 (S): 1.681 ----- ----- ----- ----- -0.808 RESID 212 (V): -1.027 ----- ----- ----- ----- -0.166 RESID 213 (K): 0.501 ----- ----- ----- ----- -0.752 RESID 214 (N): -1.975 ----- ----- ----- ----- 0.121 RESID 220 (L): 2.018 ----- ----- ----- ----- 0.733 RESID 222 (A): 8.535 ----- ----- ----- ----- -0.118 RESID 229 (V): -1.494 ----- ----- ----- ----- -0.154 RESID 230 (N): -1.141 ----- ----- ----- ----- 1.599 RESID 232 (T): -6.040 ----- ----- ----- ----- -0.286 RESID 283 (G): 0.243 ----- ----- ----- ----- -0.175 RESID 288 (G): -0.467 ----- ----- ----- ----- 0.275 RESID 291 (G): 1.502 ----- ----- ----- ----- -0.116 RESID 330 (I): -2.684 ----- ----- ----- ----- -0.695 RESID 331 (V): 1.880 ----- ----- ----- ----- 0.076 RESID 332 (R): -0.203 ----- ----- ----- ----- -0.504 RESID 368 (E): 1.915 ----- ----- ----- ----- 1.039 RESID 370 (L): -0.081 ----- ----- ----- ----- -0.861 RESID 373 (Q): -4.767 ----- ----- ----- ----- -0.532 RESID 384 (G): 0.458 ----- ----- ----- ----- -0.018 RESID 386 (L): -0.153 ----- ----- ----- ----- 1.152 RESID 399 (V): -1.879 ----- ----- ----- ----- -0.405 RESID 419 (A): -2.344 ----- ----- ----- ----- -0.301 RESID 420 (F): -5.091 ----- ----- ----- ----- -0.393 RESID 422 (E): 1.725 ----- ----- ----- ----- -0.190 RESID 423 (S): 0.643 ----- ----- ----- ----- 0.607 RESID 425 (E): 0.378 ----- ----- ----- ----- 0.080 RESID 426 (I): 0.881 ----- ----- ----- ----- 1.453 RESID 427 (G): 4.280 ----- ----- ----- ----- 0.525 RESID 475 (Q): -0.421 ----- ----- ----- ----- -1.706 RESID 481 (V): 0.856 ----- ----- ----- ----- -0.493 RESID 496 (G): 0.830 ----- ----- ----- ----- 0.052 RESID 498 (W): -2.540 ----- ----- ----- ----- -1.129 RESID 499 (T): -2.032 ----- ----- ----- ----- 0.383 RESID 557 (T): 17.402 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.494 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.176 ----- ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 95 Average Difference: -0.302 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 95 Average Difference: -0.064 +/- 0.692 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.167 -2.099 RESID 4 (G): H 8.608 8.608 8.259 0.349 RESID 5 (I): N 131.711 131.711 120.614 11.097 RESID 5 (I): H 9.573 9.573 8.416 1.157 RESID 7 (A): N 130.884 130.884 126.044 4.840 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.709 -0.738 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.450 -5.153 RESID 10 (G): H 6.261 6.261 7.922 -1.661 RESID 14 (G): N 108.348 108.348 110.775 -2.427 RESID 14 (G): H 8.294 8.294 8.043 0.251 RESID 18 (L): N 129.007 129.007 126.969 2.038 RESID 18 (L): H 8.839 8.839 8.462 0.377 RESID 19 (L): N 129.235 129.235 129.340 -0.105 RESID 19 (L): H 8.982 8.982 8.245 0.737 RESID 23 (E): N 122.434 122.434 119.491 2.943 RESID 23 (E): H 8.471 8.471 8.461 0.010 RESID 24 (I): N 124.551 124.551 123.313 1.238 RESID 24 (I): H 8.459 8.459 8.395 0.064 RESID 25 (V): N 131.023 131.023 127.625 3.398 RESID 25 (V): H 8.087 8.087 8.238 -0.151 RESID 26 (I): N 126.563 126.563 126.672 -0.109 RESID 26 (I): H 7.994 7.994 8.330 -0.336 RESID 27 (D): N 128.838 128.838 127.715 1.123 RESID 27 (D): H 9.479 9.479 8.487 0.992 RESID 28 (R): N 124.609 124.609 123.764 0.845 RESID 28 (R): H 8.299 8.299 7.943 0.356 RESID 29 (K): N 123.043 123.043 121.078 1.965 RESID 29 (K): H 8.152 8.152 7.604 0.548 RESID 30 (K): N 123.947 123.947 122.885 1.062 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.743 -2.311 RESID 32 (S): H 8.102 8.102 9.191 -1.089 RESID 37 (D): N 118.749 118.749 118.595 0.154 RESID 37 (D): H 8.539 8.539 7.949 0.590 RESID 40 (V): N 122.242 122.242 120.139 2.103 RESID 40 (V): H 8.817 8.817 8.049 0.768 RESID 41 (E): N 119.003 119.003 120.102 -1.099 RESID 41 (E): H 7.910 7.910 7.926 -0.016 RESID 45 (S): N 116.937 116.937 115.159 1.778 RESID 45 (S): H 9.073 9.073 8.830 0.243 RESID 46 (G): N 111.188 111.188 109.376 1.812 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.491 0.264 RESID 56 (T): N 116.925 116.925 115.808 1.117 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.814 0.020 RESID 58 (K): H 8.611 8.611 7.481 1.130 RESID 68 (E): N 120.644 120.644 120.542 0.102 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.359 -2.577 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.615 -1.833 RESID 75 (G): H 7.803 7.803 8.127 -0.324 RESID 81 (E): N 113.885 113.885 114.913 -1.028 RESID 81 (E): H 7.963 7.963 7.796 0.167 RESID 83 (E): N 129.401 129.401 127.074 2.327 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.108 -0.813 RESID 92 (L): H 7.422 7.422 7.588 -0.166 RESID 93 (I): N 120.627 120.627 120.054 0.573 RESID 93 (I): H 7.601 7.601 7.535 0.066 RESID 94 (K): N 115.650 115.650 118.423 -2.773 RESID 94 (K): H 8.498 8.498 8.220 0.278 RESID 96 (K): N 115.886 115.886 116.401 -0.515 RESID 96 (K): H 7.154 7.154 8.064 -0.910 RESID 100 (A): N 121.819 121.819 124.426 -2.607 RESID 100 (A): H 10.542 10.542 8.261 2.281 RESID 101 (D): N 109.661 109.661 117.288 -7.627 RESID 101 (D): H 9.437 9.437 8.741 0.696 RESID 104 (A): N 118.118 118.118 120.886 -2.768 RESID 104 (A): H 8.328 8.328 8.160 0.168 RESID 110 (G): N 108.385 108.385 107.911 0.474 RESID 110 (G): H 7.984 7.984 8.479 -0.495 RESID 113 (S): N 112.590 112.590 114.887 -2.297 RESID 113 (S): H 8.406 8.406 8.465 -0.059 RESID 115 (L): N 118.313 118.313 118.536 -0.223 RESID 115 (L): H 7.467 7.467 7.903 -0.436 RESID 116 (E): N 116.378 116.378 120.069 -3.691 RESID 116 (E): H 7.756 7.756 8.033 -0.277 RESID 117 (E): N 117.307 117.307 116.692 0.615 RESID 117 (E): H 7.446 7.446 7.519 -0.073 RESID 118 (L): N 119.474 119.474 121.624 -2.150 RESID 118 (L): H 7.218 7.218 7.520 -0.302 RESID 122 (Y): N 119.867 119.867 120.488 -0.621 RESID 122 (Y): H 8.258 8.258 8.539 -0.281 RESID 134 (G): N 109.570 109.570 106.470 3.100 RESID 134 (G): H 8.746 8.746 7.638 1.108 RESID 138 (L): N 119.451 119.451 118.545 0.906 RESID 138 (L): H 8.921 8.921 7.740 1.181 RESID 143 (G): N 109.192 109.192 105.056 4.136 RESID 143 (G): H 7.673 7.673 8.170 -0.497 RESID 146 (I): N 126.426 126.426 125.591 0.835 RESID 146 (I): H 8.295 8.295 8.500 -0.205 RESID 148 (D): N 126.756 126.756 127.041 -0.285 RESID 148 (D): H 8.369 8.369 8.488 -0.119 RESID 151 (A): N 125.461 125.461 124.375 1.086 RESID 151 (A): H 7.407 7.407 7.450 -0.043 RESID 152 (I): N 119.784 119.784 119.223 0.561 RESID 152 (I): H 6.746 6.746 7.692 -0.946 RESID 158 (L): N 127.511 127.511 127.389 0.122 RESID 158 (L): H 8.058 8.058 8.068 -0.010 RESID 161 (A): N 125.207 125.207 121.704 3.503 RESID 161 (A): H 9.201 9.201 8.865 0.336 RESID 162 (D): N 110.996 110.996 113.755 -2.759 RESID 162 (D): H 7.475 7.475 7.885 -0.410 RESID 181 (T): N 111.899 111.899 120.528 -8.629 RESID 181 (T): H 8.354 8.354 8.470 -0.116 RESID 206 (G): N 117.211 117.211 107.921 9.290 RESID 206 (G): H 10.135 10.135 8.717 1.418 RESID 207 (S): N 112.839 112.839 112.468 0.371 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.097 7.254 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.583 -1.124 RESID 209 (T): H 9.742 9.742 8.093 1.649 RESID 210 (S): N 114.577 114.577 112.888 1.689 RESID 210 (S): H 7.630 7.630 8.438 -0.808 RESID 212 (V): N 119.189 119.189 120.210 -1.021 RESID 212 (V): H 7.299 7.299 7.463 -0.164 RESID 213 (K): N 124.796 124.796 124.303 0.493 RESID 213 (K): H 8.871 8.871 9.622 -0.751 RESID 214 (N): N 118.397 118.397 120.357 -1.960 RESID 214 (N): H 8.508 8.508 8.391 0.117 RESID 220 (L): N 130.815 130.815 128.892 1.923 RESID 220 (L): H 9.089 9.089 8.352 0.737 RESID 222 (A): N 128.761 128.761 120.152 8.609 RESID 222 (A): H 8.440 8.440 8.551 -0.111 RESID 229 (V): N 123.649 123.649 125.095 -1.446 RESID 229 (V): H 8.483 8.483 8.636 -0.153 RESID 230 (N): N 124.668 124.668 125.791 -1.123 RESID 230 (N): H 10.129 10.129 8.531 1.598 RESID 232 (T): N 109.569 109.569 115.625 -6.056 RESID 232 (T): H 7.786 7.786 8.077 -0.291 RESID 283 (G): N 107.398 107.398 107.157 0.241 RESID 283 (G): H 8.129 8.129 8.305 -0.176 RESID 288 (G): N 106.551 106.551 107.179 -0.628 RESID 288 (G): H 7.774 7.774 7.555 0.219 RESID 291 (G): N 106.112 106.112 104.927 1.185 RESID 291 (G): H 7.360 7.360 7.475 -0.115 RESID 330 (I): N 125.891 125.891 128.571 -2.680 RESID 330 (I): H 7.596 7.596 8.290 -0.694 RESID 331 (V): N 130.011 130.011 128.126 1.885 RESID 331 (V): H 8.978 8.978 8.902 0.076 RESID 332 (R): N 128.386 128.386 128.580 -0.194 RESID 332 (R): H 7.923 7.923 8.430 -0.507 RESID 368 (E): N 120.295 120.295 118.404 1.891 RESID 368 (E): H 9.831 9.831 8.792 1.039 RESID 370 (L): N 121.704 121.704 121.781 -0.077 RESID 370 (L): H 6.739 6.739 7.600 -0.861 RESID 373 (Q): N 115.819 115.819 120.585 -4.766 RESID 373 (Q): H 7.260 7.260 7.791 -0.531 RESID 384 (G): N 106.461 106.461 106.002 0.459 RESID 384 (G): H 7.286 7.286 7.304 -0.018 RESID 386 (L): N 126.834 126.834 126.988 -0.154 RESID 386 (L): H 9.300 9.300 8.148 1.152 RESID 399 (V): N 117.218 117.218 119.096 -1.878 RESID 399 (V): H 6.947 6.947 7.352 -0.405 RESID 419 (A): N 125.187 125.187 127.524 -2.337 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.938 -5.094 RESID 420 (F): H 7.151 7.151 7.540 -0.389 RESID 422 (E): N 127.390 127.390 125.666 1.724 RESID 422 (E): H 8.442 8.442 8.634 -0.192 RESID 423 (S): N 115.144 115.144 114.504 0.640 RESID 423 (S): H 8.591 8.591 7.984 0.607 RESID 425 (E): N 128.863 128.863 128.471 0.392 RESID 425 (E): H 8.779 8.779 8.699 0.080 RESID 426 (I): N 122.399 122.399 121.520 0.879 RESID 426 (I): H 9.634 9.634 8.181 1.453 RESID 427 (G): N 116.513 116.513 112.233 4.280 RESID 427 (G): H 9.038 9.038 8.514 0.524 RESID 475 (Q): N 126.671 126.671 127.094 -0.423 RESID 475 (Q): H 5.948 5.948 7.654 -1.706 RESID 481 (V): N 123.573 123.573 122.714 0.859 RESID 481 (V): H 6.827 6.827 7.320 -0.493 RESID 496 (G): N 108.132 108.132 107.312 0.820 RESID 496 (G): H 7.913 7.913 7.859 0.054 RESID 498 (W): N 114.239 114.239 116.780 -2.541 RESID 498 (W): H 6.657 6.657 7.785 -1.128 RESID 499 (T): N 115.578 115.578 117.609 -2.031 RESID 499 (T): H 9.872 9.872 9.486 0.386 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.786 0.492 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.129 0.175 RESID 559 (D): H 9.227 9.227 8.623 0.604 N HA C CA CB H RESID 5 (I): 11.097 ----- ----- ----- ----- 1.157 RESID 7 (A): 4.840 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.738 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.153 ----- ----- ----- ----- -1.661 RESID 14 (G): -2.427 ----- ----- ----- ----- 0.251 RESID 18 (L): 2.038 ----- ----- ----- ----- 0.377 RESID 19 (L): -0.105 ----- ----- ----- ----- 0.737 RESID 23 (E): 2.943 ----- ----- ----- ----- 0.010 RESID 24 (I): 1.238 ----- ----- ----- ----- 0.064 RESID 25 (V): 3.398 ----- ----- ----- ----- -0.151 RESID 26 (I): -0.109 ----- ----- ----- ----- -0.336 RESID 27 (D): 1.123 ----- ----- ----- ----- 0.992 RESID 28 (R): 0.845 ----- ----- ----- ----- 0.356 RESID 29 (K): 1.965 ----- ----- ----- ----- 0.548 RESID 30 (K): 1.062 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.311 ----- ----- ----- ----- -1.089 RESID 37 (D): 0.154 ----- ----- ----- ----- 0.590 RESID 40 (V): 2.103 ----- ----- ----- ----- 0.768 RESID 41 (E): -1.099 ----- ----- ----- ----- -0.016 RESID 45 (S): 1.778 ----- ----- ----- ----- 0.243 RESID 46 (G): 1.812 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.264 RESID 56 (T): 1.117 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.020 ----- ----- ----- ----- 1.130 RESID 68 (E): 0.102 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.577 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.833 ----- ----- ----- ----- -0.324 RESID 81 (E): -1.028 ----- ----- ----- ----- 0.167 RESID 83 (E): 2.327 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.813 ----- ----- ----- ----- -0.166 RESID 93 (I): 0.573 ----- ----- ----- ----- 0.066 RESID 94 (K): -2.773 ----- ----- ----- ----- 0.278 RESID 96 (K): -0.515 ----- ----- ----- ----- -0.910 RESID 100 (A): -2.607 ----- ----- ----- ----- 2.281 RESID 101 (D): -7.627 ----- ----- ----- ----- 0.696 RESID 104 (A): -2.768 ----- ----- ----- ----- 0.168 RESID 110 (G): 0.474 ----- ----- ----- ----- -0.495 RESID 113 (S): -2.297 ----- ----- ----- ----- -0.059 RESID 115 (L): -0.223 ----- ----- ----- ----- -0.436 RESID 116 (E): -3.691 ----- ----- ----- ----- -0.277 RESID 117 (E): 0.615 ----- ----- ----- ----- -0.073 RESID 118 (L): -2.150 ----- ----- ----- ----- -0.302 RESID 122 (Y): -0.621 ----- ----- ----- ----- -0.281 RESID 134 (G): 3.100 ----- ----- ----- ----- 1.108 RESID 138 (L): 0.906 ----- ----- ----- ----- 1.181 RESID 143 (G): 4.136 ----- ----- ----- ----- -0.497 RESID 146 (I): 0.835 ----- ----- ----- ----- -0.205 RESID 148 (D): -0.285 ----- ----- ----- ----- -0.119 RESID 151 (A): 1.086 ----- ----- ----- ----- -0.043 RESID 152 (I): 0.561 ----- ----- ----- ----- -0.946 RESID 158 (L): 0.122 ----- ----- ----- ----- -0.010 RESID 161 (A): 3.503 ----- ----- ----- ----- 0.336 RESID 162 (D): -2.759 ----- ----- ----- ----- -0.410 RESID 181 (T): -8.629 ----- ----- ----- ----- -0.116 RESID 206 (G): 9.290 ----- ----- ----- ----- 1.418 RESID 207 (S): 0.371 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.254 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.124 ----- ----- ----- ----- 1.649 RESID 210 (S): 1.689 ----- ----- ----- ----- -0.808 RESID 212 (V): -1.021 ----- ----- ----- ----- -0.164 RESID 213 (K): 0.493 ----- ----- ----- ----- -0.751 RESID 214 (N): -1.960 ----- ----- ----- ----- 0.117 RESID 220 (L): 1.923 ----- ----- ----- ----- 0.737 RESID 222 (A): 8.609 ----- ----- ----- ----- -0.111 RESID 229 (V): -1.446 ----- ----- ----- ----- -0.153 RESID 230 (N): -1.123 ----- ----- ----- ----- 1.598 RESID 232 (T): -6.056 ----- ----- ----- ----- -0.291 RESID 283 (G): 0.241 ----- ----- ----- ----- -0.176 RESID 288 (G): -0.628 ----- ----- ----- ----- 0.219 RESID 291 (G): 1.185 ----- ----- ----- ----- -0.115 RESID 330 (I): -2.680 ----- ----- ----- ----- -0.694 RESID 331 (V): 1.885 ----- ----- ----- ----- 0.076 RESID 332 (R): -0.194 ----- ----- ----- ----- -0.507 RESID 368 (E): 1.891 ----- ----- ----- ----- 1.039 RESID 370 (L): -0.077 ----- ----- ----- ----- -0.861 RESID 373 (Q): -4.766 ----- ----- ----- ----- -0.531 RESID 384 (G): 0.459 ----- ----- ----- ----- -0.018 RESID 386 (L): -0.154 ----- ----- ----- ----- 1.152 RESID 399 (V): -1.878 ----- ----- ----- ----- -0.405 RESID 419 (A): -2.337 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.094 ----- ----- ----- ----- -0.389 RESID 422 (E): 1.724 ----- ----- ----- ----- -0.192 RESID 423 (S): 0.640 ----- ----- ----- ----- 0.607 RESID 425 (E): 0.392 ----- ----- ----- ----- 0.080 RESID 426 (I): 0.879 ----- ----- ----- ----- 1.453 RESID 427 (G): 4.280 ----- ----- ----- ----- 0.524 RESID 475 (Q): -0.423 ----- ----- ----- ----- -1.706 RESID 481 (V): 0.859 ----- ----- ----- ----- -0.493 RESID 496 (G): 0.820 ----- ----- ----- ----- 0.054 RESID 498 (W): -2.541 ----- ----- ----- ----- -1.128 RESID 499 (T): -2.031 ----- ----- ----- ----- 0.386 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.492 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.175 ----- ----- ----- ----- 0.604 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 95 Average Difference: -0.287 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 95 Average Difference: -0.064 +/- 0.691 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.167 -2.099 RESID 4 (G): H 8.608 8.608 8.257 0.351 RESID 5 (I): N 131.711 131.711 120.613 11.098 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.048 4.836 RESID 7 (A): H 7.841 7.841 8.531 -0.690 RESID 8 (S): N 111.971 111.971 112.717 -0.746 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.431 -5.134 RESID 10 (G): H 6.261 6.261 7.919 -1.658 RESID 14 (G): N 108.348 108.348 111.141 -2.793 RESID 14 (G): H 8.294 8.294 8.233 0.061 RESID 18 (L): N 129.007 129.007 126.966 2.041 RESID 18 (L): H 8.839 8.839 8.465 0.374 RESID 19 (L): N 129.235 129.235 128.781 0.454 RESID 19 (L): H 8.982 8.982 8.259 0.723 RESID 23 (E): N 122.434 122.434 119.204 3.230 RESID 23 (E): H 8.471 8.471 8.458 0.013 RESID 24 (I): N 124.551 124.551 122.959 1.592 RESID 24 (I): H 8.459 8.459 8.380 0.079 RESID 25 (V): N 131.023 131.023 127.432 3.591 RESID 25 (V): H 8.087 8.087 8.230 -0.143 RESID 26 (I): N 126.563 126.563 126.647 -0.084 RESID 26 (I): H 7.994 7.994 8.336 -0.342 RESID 27 (D): N 128.838 128.838 127.718 1.120 RESID 27 (D): H 9.479 9.479 8.490 0.989 RESID 28 (R): N 124.609 124.609 123.759 0.850 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.076 1.967 RESID 29 (K): H 8.152 8.152 7.604 0.548 RESID 30 (K): N 123.947 123.947 122.883 1.064 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.744 -2.312 RESID 32 (S): H 8.102 8.102 9.191 -1.089 RESID 37 (D): N 118.749 118.749 118.593 0.156 RESID 37 (D): H 8.539 8.539 7.950 0.589 RESID 40 (V): N 122.242 122.242 120.136 2.106 RESID 40 (V): H 8.817 8.817 8.047 0.770 RESID 41 (E): N 119.003 119.003 120.106 -1.103 RESID 41 (E): H 7.910 7.910 7.928 -0.018 RESID 45 (S): N 116.937 116.937 115.163 1.774 RESID 45 (S): H 9.073 9.073 8.830 0.243 RESID 46 (G): N 111.188 111.188 109.374 1.814 RESID 46 (G): H 7.990 7.990 8.647 -0.657 RESID 47 (R): N 123.155 123.155 121.985 1.170 RESID 47 (R): H 8.755 8.755 8.491 0.264 RESID 56 (T): N 116.925 116.925 115.808 1.117 RESID 56 (T): H 7.602 7.602 7.528 0.074 RESID 58 (K): N 120.834 120.834 120.815 0.019 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.548 0.096 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.359 -2.577 RESID 71 (A): H 7.660 7.660 7.636 0.024 RESID 75 (G): N 106.782 106.782 108.612 -1.830 RESID 75 (G): H 7.803 7.803 8.127 -0.324 RESID 81 (E): N 113.885 113.885 114.913 -1.028 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.075 2.326 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.105 -0.810 RESID 92 (L): H 7.422 7.422 7.589 -0.167 RESID 93 (I): N 120.627 120.627 120.059 0.568 RESID 93 (I): H 7.601 7.601 7.535 0.066 RESID 94 (K): N 115.650 115.650 118.429 -2.779 RESID 94 (K): H 8.498 8.498 8.222 0.276 RESID 96 (K): N 115.886 115.886 116.397 -0.511 RESID 96 (K): H 7.154 7.154 8.065 -0.911 RESID 100 (A): N 121.819 121.819 124.425 -2.606 RESID 100 (A): H 10.542 10.542 8.262 2.280 RESID 101 (D): N 109.661 109.661 117.290 -7.629 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.875 -2.757 RESID 104 (A): H 8.328 8.328 8.160 0.168 RESID 110 (G): N 108.385 108.385 107.914 0.471 RESID 110 (G): H 7.984 7.984 8.498 -0.514 RESID 113 (S): N 112.590 112.590 114.932 -2.342 RESID 113 (S): H 8.406 8.406 8.566 -0.160 RESID 115 (L): N 118.313 118.313 118.535 -0.222 RESID 115 (L): H 7.467 7.467 7.906 -0.439 RESID 116 (E): N 116.378 116.378 120.069 -3.691 RESID 116 (E): H 7.756 7.756 8.038 -0.282 RESID 117 (E): N 117.307 117.307 116.666 0.641 RESID 117 (E): H 7.446 7.446 7.520 -0.074 RESID 118 (L): N 119.474 119.474 121.644 -2.170 RESID 118 (L): H 7.218 7.218 7.521 -0.303 RESID 122 (Y): N 119.867 119.867 120.487 -0.620 RESID 122 (Y): H 8.258 8.258 8.536 -0.278 RESID 134 (G): N 109.570 109.570 106.462 3.108 RESID 134 (G): H 8.746 8.746 7.629 1.117 RESID 138 (L): N 119.451 119.451 118.548 0.903 RESID 138 (L): H 8.921 8.921 7.733 1.188 RESID 143 (G): N 109.192 109.192 105.372 3.820 RESID 143 (G): H 7.673 7.673 8.184 -0.511 RESID 146 (I): N 126.426 126.426 124.920 1.506 RESID 146 (I): H 8.295 8.295 8.713 -0.418 RESID 148 (D): N 126.756 126.756 127.053 -0.297 RESID 148 (D): H 8.369 8.369 8.405 -0.036 RESID 151 (A): N 125.461 125.461 124.410 1.051 RESID 151 (A): H 7.407 7.407 7.457 -0.050 RESID 152 (I): N 119.784 119.784 119.224 0.560 RESID 152 (I): H 6.746 6.746 7.692 -0.946 RESID 158 (L): N 127.511 127.511 127.418 0.093 RESID 158 (L): H 8.058 8.058 8.075 -0.017 RESID 161 (A): N 125.207 125.207 121.699 3.508 RESID 161 (A): H 9.201 9.201 8.866 0.335 RESID 162 (D): N 110.996 110.996 113.752 -2.756 RESID 162 (D): H 7.475 7.475 7.886 -0.411 RESID 181 (T): N 111.899 111.899 120.533 -8.634 RESID 181 (T): H 8.354 8.354 8.470 -0.116 RESID 206 (G): N 117.211 117.211 107.920 9.291 RESID 206 (G): H 10.135 10.135 8.716 1.419 RESID 207 (S): N 112.839 112.839 112.473 0.366 RESID 207 (S): H 7.865 7.865 7.527 0.338 RESID 208 (V): N 128.351 128.351 121.094 7.257 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.583 -1.124 RESID 209 (T): H 9.742 9.742 8.093 1.649 RESID 210 (S): N 114.577 114.577 112.889 1.688 RESID 210 (S): H 7.630 7.630 8.437 -0.807 RESID 212 (V): N 119.189 119.189 120.212 -1.023 RESID 212 (V): H 7.299 7.299 7.462 -0.163 RESID 213 (K): N 124.796 124.796 124.312 0.484 RESID 213 (K): H 8.871 8.871 9.618 -0.747 RESID 214 (N): N 118.397 118.397 120.339 -1.942 RESID 214 (N): H 8.508 8.508 8.393 0.115 RESID 220 (L): N 130.815 130.815 128.858 1.957 RESID 220 (L): H 9.089 9.089 8.341 0.748 RESID 222 (A): N 128.761 128.761 120.181 8.580 RESID 222 (A): H 8.440 8.440 8.547 -0.107 RESID 229 (V): N 123.649 123.649 125.068 -1.419 RESID 229 (V): H 8.483 8.483 8.623 -0.140 RESID 230 (N): N 124.668 124.668 125.778 -1.110 RESID 230 (N): H 10.129 10.129 8.517 1.612 RESID 232 (T): N 109.569 109.569 115.606 -6.037 RESID 232 (T): H 7.786 7.786 8.084 -0.298 RESID 283 (G): N 107.398 107.398 107.158 0.240 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 107.469 -0.918 RESID 288 (G): H 7.774 7.774 7.569 0.205 RESID 291 (G): N 106.112 106.112 104.657 1.455 RESID 291 (G): H 7.360 7.360 7.404 -0.044 RESID 330 (I): N 125.891 125.891 128.538 -2.647 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.108 1.903 RESID 331 (V): H 8.978 8.978 8.901 0.077 RESID 332 (R): N 128.386 128.386 128.588 -0.202 RESID 332 (R): H 7.923 7.923 8.451 -0.528 RESID 368 (E): N 120.295 120.295 118.293 2.002 RESID 368 (E): H 9.831 9.831 8.788 1.043 RESID 370 (L): N 121.704 121.704 121.808 -0.104 RESID 370 (L): H 6.739 6.739 7.599 -0.860 RESID 373 (Q): N 115.819 115.819 120.584 -4.765 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.302 -0.016 RESID 386 (L): N 126.834 126.834 126.984 -0.150 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.103 -1.885 RESID 399 (V): H 6.947 6.947 7.359 -0.412 RESID 419 (A): N 125.187 125.187 127.529 -2.342 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.935 -5.091 RESID 420 (F): H 7.151 7.151 7.544 -0.393 RESID 422 (E): N 127.390 127.390 125.666 1.724 RESID 422 (E): H 8.442 8.442 8.633 -0.191 RESID 423 (S): N 115.144 115.144 114.503 0.641 RESID 423 (S): H 8.591 8.591 7.984 0.607 RESID 425 (E): N 128.863 128.863 128.464 0.399 RESID 425 (E): H 8.779 8.779 8.700 0.079 RESID 426 (I): N 122.399 122.399 121.520 0.879 RESID 426 (I): H 9.634 9.634 8.183 1.451 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.518 0.520 RESID 475 (Q): N 126.671 126.671 127.072 -0.401 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.718 0.855 RESID 481 (V): H 6.827 6.827 7.319 -0.492 RESID 496 (G): N 108.132 108.132 107.313 0.819 RESID 496 (G): H 7.913 7.913 7.859 0.054 RESID 498 (W): N 114.239 114.239 116.750 -2.511 RESID 498 (W): H 6.657 6.657 7.780 -1.123 RESID 499 (T): N 115.578 115.578 117.625 -2.047 RESID 499 (T): H 9.872 9.872 9.538 0.334 RESID 557 (T): N 132.226 132.226 114.822 17.404 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.781 0.497 RESID 558 (T): H 9.116 9.116 8.662 0.454 RESID 559 (D): N 121.304 121.304 121.126 0.178 RESID 559 (D): H 9.227 9.227 8.623 0.605 N HA C CA CB H RESID 5 (I): 11.098 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.836 ----- ----- ----- ----- -0.690 RESID 8 (S): -0.746 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.134 ----- ----- ----- ----- -1.658 RESID 14 (G): -2.793 ----- ----- ----- ----- 0.061 RESID 18 (L): 2.041 ----- ----- ----- ----- 0.374 RESID 19 (L): 0.454 ----- ----- ----- ----- 0.723 RESID 23 (E): 3.230 ----- ----- ----- ----- 0.013 RESID 24 (I): 1.592 ----- ----- ----- ----- 0.079 RESID 25 (V): 3.591 ----- ----- ----- ----- -0.143 RESID 26 (I): -0.084 ----- ----- ----- ----- -0.342 RESID 27 (D): 1.120 ----- ----- ----- ----- 0.989 RESID 28 (R): 0.850 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.967 ----- ----- ----- ----- 0.548 RESID 30 (K): 1.064 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.312 ----- ----- ----- ----- -1.089 RESID 37 (D): 0.156 ----- ----- ----- ----- 0.589 RESID 40 (V): 2.106 ----- ----- ----- ----- 0.770 RESID 41 (E): -1.103 ----- ----- ----- ----- -0.018 RESID 45 (S): 1.774 ----- ----- ----- ----- 0.243 RESID 46 (G): 1.814 ----- ----- ----- ----- -0.657 RESID 47 (R): 1.170 ----- ----- ----- ----- 0.264 RESID 56 (T): 1.117 ----- ----- ----- ----- 0.074 RESID 58 (K): 0.019 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.096 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.577 ----- ----- ----- ----- 0.024 RESID 75 (G): -1.830 ----- ----- ----- ----- -0.324 RESID 81 (E): -1.028 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.326 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.810 ----- ----- ----- ----- -0.167 RESID 93 (I): 0.568 ----- ----- ----- ----- 0.066 RESID 94 (K): -2.779 ----- ----- ----- ----- 0.276 RESID 96 (K): -0.511 ----- ----- ----- ----- -0.911 RESID 100 (A): -2.606 ----- ----- ----- ----- 2.280 RESID 101 (D): -7.629 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.757 ----- ----- ----- ----- 0.168 RESID 110 (G): 0.471 ----- ----- ----- ----- -0.514 RESID 113 (S): -2.342 ----- ----- ----- ----- -0.160 RESID 115 (L): -0.222 ----- ----- ----- ----- -0.439 RESID 116 (E): -3.691 ----- ----- ----- ----- -0.282 RESID 117 (E): 0.641 ----- ----- ----- ----- -0.074 RESID 118 (L): -2.170 ----- ----- ----- ----- -0.303 RESID 122 (Y): -0.620 ----- ----- ----- ----- -0.278 RESID 134 (G): 3.108 ----- ----- ----- ----- 1.117 RESID 138 (L): 0.903 ----- ----- ----- ----- 1.188 RESID 143 (G): 3.820 ----- ----- ----- ----- -0.511 RESID 146 (I): 1.506 ----- ----- ----- ----- -0.418 RESID 148 (D): -0.297 ----- ----- ----- ----- -0.036 RESID 151 (A): 1.051 ----- ----- ----- ----- -0.050 RESID 152 (I): 0.560 ----- ----- ----- ----- -0.946 RESID 158 (L): 0.093 ----- ----- ----- ----- -0.017 RESID 161 (A): 3.508 ----- ----- ----- ----- 0.335 RESID 162 (D): -2.756 ----- ----- ----- ----- -0.411 RESID 181 (T): -8.634 ----- ----- ----- ----- -0.116 RESID 206 (G): 9.291 ----- ----- ----- ----- 1.419 RESID 207 (S): 0.366 ----- ----- ----- ----- 0.338 RESID 208 (V): 7.257 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.124 ----- ----- ----- ----- 1.649 RESID 210 (S): 1.688 ----- ----- ----- ----- -0.807 RESID 212 (V): -1.023 ----- ----- ----- ----- -0.163 RESID 213 (K): 0.484 ----- ----- ----- ----- -0.747 RESID 214 (N): -1.942 ----- ----- ----- ----- 0.115 RESID 220 (L): 1.957 ----- ----- ----- ----- 0.748 RESID 222 (A): 8.580 ----- ----- ----- ----- -0.107 RESID 229 (V): -1.419 ----- ----- ----- ----- -0.140 RESID 230 (N): -1.110 ----- ----- ----- ----- 1.612 RESID 232 (T): -6.037 ----- ----- ----- ----- -0.298 RESID 283 (G): 0.240 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.918 ----- ----- ----- ----- 0.205 RESID 291 (G): 1.455 ----- ----- ----- ----- -0.044 RESID 330 (I): -2.647 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.903 ----- ----- ----- ----- 0.077 RESID 332 (R): -0.202 ----- ----- ----- ----- -0.528 RESID 368 (E): 2.002 ----- ----- ----- ----- 1.043 RESID 370 (L): -0.104 ----- ----- ----- ----- -0.860 RESID 373 (Q): -4.765 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.150 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.885 ----- ----- ----- ----- -0.412 RESID 419 (A): -2.342 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.091 ----- ----- ----- ----- -0.393 RESID 422 (E): 1.724 ----- ----- ----- ----- -0.191 RESID 423 (S): 0.641 ----- ----- ----- ----- 0.607 RESID 425 (E): 0.399 ----- ----- ----- ----- 0.079 RESID 426 (I): 0.879 ----- ----- ----- ----- 1.451 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.520 RESID 475 (Q): -0.401 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.855 ----- ----- ----- ----- -0.492 RESID 496 (G): 0.819 ----- ----- ----- ----- 0.054 RESID 498 (W): -2.511 ----- ----- ----- ----- -1.123 RESID 499 (T): -2.047 ----- ----- ----- ----- 0.334 RESID 557 (T): 17.404 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.497 ----- ----- ----- ----- 0.454 RESID 559 (D): 0.178 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 95 Average Difference: -0.303 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 95 Average Difference: -0.060 +/- 0.693 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.163 -2.095 RESID 4 (G): H 8.608 8.608 8.257 0.351 RESID 5 (I): N 131.711 131.711 120.611 11.100 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.044 4.840 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.715 -0.744 RESID 8 (S): H 7.715 7.715 7.574 0.141 RESID 10 (G): N 104.297 104.297 109.413 -5.116 RESID 10 (G): H 6.261 6.261 7.916 -1.655 RESID 14 (G): N 108.348 108.348 110.574 -2.226 RESID 14 (G): H 8.294 8.294 8.190 0.104 RESID 18 (L): N 129.007 129.007 126.969 2.038 RESID 18 (L): H 8.839 8.839 8.465 0.374 RESID 19 (L): N 129.235 129.235 128.786 0.449 RESID 19 (L): H 8.982 8.982 8.258 0.725 RESID 23 (E): N 122.434 122.434 119.230 3.204 RESID 23 (E): H 8.471 8.471 8.456 0.015 RESID 24 (I): N 124.551 124.551 122.991 1.560 RESID 24 (I): H 8.459 8.459 8.385 0.074 RESID 25 (V): N 131.023 131.023 127.540 3.483 RESID 25 (V): H 8.087 8.087 8.238 -0.151 RESID 26 (I): N 126.563 126.563 126.661 -0.098 RESID 26 (I): H 7.994 7.994 8.336 -0.342 RESID 27 (D): N 128.838 128.838 127.704 1.134 RESID 27 (D): H 9.479 9.479 8.488 0.991 RESID 28 (R): N 124.609 124.609 123.770 0.839 RESID 28 (R): H 8.299 8.299 7.943 0.356 RESID 29 (K): N 123.043 123.043 121.080 1.963 RESID 29 (K): H 8.152 8.152 7.605 0.547 RESID 30 (K): N 123.947 123.947 122.885 1.062 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.746 -2.314 RESID 32 (S): H 8.102 8.102 9.192 -1.090 RESID 37 (D): N 118.749 118.749 118.594 0.155 RESID 37 (D): H 8.539 8.539 7.950 0.589 RESID 40 (V): N 122.242 122.242 120.134 2.108 RESID 40 (V): H 8.817 8.817 8.050 0.767 RESID 41 (E): N 119.003 119.003 120.108 -1.105 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.162 1.775 RESID 45 (S): H 9.073 9.073 8.828 0.245 RESID 46 (G): N 111.188 111.188 109.374 1.814 RESID 46 (G): H 7.990 7.990 8.646 -0.656 RESID 47 (R): N 123.155 123.155 121.985 1.170 RESID 47 (R): H 8.755 8.755 8.490 0.265 RESID 56 (T): N 116.925 116.925 115.809 1.116 RESID 56 (T): H 7.602 7.602 7.529 0.073 RESID 58 (K): N 120.834 120.834 120.819 0.015 RESID 58 (K): H 8.611 8.611 7.479 1.132 RESID 68 (E): N 120.644 120.644 120.549 0.095 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.363 -2.581 RESID 71 (A): H 7.660 7.660 7.637 0.023 RESID 75 (G): N 106.782 106.782 108.616 -1.834 RESID 75 (G): H 7.803 7.803 8.127 -0.324 RESID 81 (E): N 113.885 113.885 114.914 -1.029 RESID 81 (E): H 7.963 7.963 7.796 0.167 RESID 83 (E): N 129.401 129.401 127.077 2.324 RESID 83 (E): H 9.055 9.055 8.953 0.102 RESID 92 (L): N 118.295 118.295 119.110 -0.815 RESID 92 (L): H 7.422 7.422 7.588 -0.166 RESID 93 (I): N 120.627 120.627 120.053 0.574 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.426 -2.776 RESID 94 (K): H 8.498 8.498 8.221 0.277 RESID 96 (K): N 115.886 115.886 116.396 -0.510 RESID 96 (K): H 7.154 7.154 8.065 -0.911 RESID 100 (A): N 121.819 121.819 124.424 -2.605 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.293 -7.632 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.871 -2.753 RESID 104 (A): H 8.328 8.328 8.160 0.168 RESID 110 (G): N 108.385 108.385 107.927 0.458 RESID 110 (G): H 7.984 7.984 8.498 -0.514 RESID 113 (S): N 112.590 112.590 114.932 -2.342 RESID 113 (S): H 8.406 8.406 8.566 -0.160 RESID 115 (L): N 118.313 118.313 118.539 -0.226 RESID 115 (L): H 7.467 7.467 7.905 -0.438 RESID 116 (E): N 116.378 116.378 120.065 -3.687 RESID 116 (E): H 7.756 7.756 8.037 -0.281 RESID 117 (E): N 117.307 117.307 116.663 0.644 RESID 117 (E): H 7.446 7.446 7.520 -0.074 RESID 118 (L): N 119.474 119.474 121.645 -2.171 RESID 118 (L): H 7.218 7.218 7.521 -0.303 RESID 122 (Y): N 119.867 119.867 120.485 -0.618 RESID 122 (Y): H 8.258 8.258 8.540 -0.282 RESID 134 (G): N 109.570 109.570 106.466 3.104 RESID 134 (G): H 8.746 8.746 7.630 1.116 RESID 138 (L): N 119.451 119.451 118.545 0.906 RESID 138 (L): H 8.921 8.921 7.733 1.188 RESID 143 (G): N 109.192 109.192 105.254 3.938 RESID 143 (G): H 7.673 7.673 8.184 -0.511 RESID 146 (I): N 126.426 126.426 125.860 0.566 RESID 146 (I): H 8.295 8.295 8.705 -0.410 RESID 148 (D): N 126.756 126.756 127.081 -0.325 RESID 148 (D): H 8.369 8.369 8.476 -0.107 RESID 151 (A): N 125.461 125.461 124.365 1.096 RESID 151 (A): H 7.407 7.407 7.454 -0.047 RESID 152 (I): N 119.784 119.784 119.222 0.562 RESID 152 (I): H 6.746 6.746 7.692 -0.946 RESID 158 (L): N 127.511 127.511 127.416 0.095 RESID 158 (L): H 8.058 8.058 8.075 -0.017 RESID 161 (A): N 125.207 125.207 121.701 3.506 RESID 161 (A): H 9.201 9.201 8.866 0.335 RESID 162 (D): N 110.996 110.996 113.755 -2.759 RESID 162 (D): H 7.475 7.475 7.886 -0.411 RESID 181 (T): N 111.899 111.899 120.537 -8.638 RESID 181 (T): H 8.354 8.354 8.468 -0.114 RESID 206 (G): N 117.211 117.211 107.917 9.294 RESID 206 (G): H 10.135 10.135 8.716 1.419 RESID 207 (S): N 112.839 112.839 112.468 0.371 RESID 207 (S): H 7.865 7.865 7.526 0.339 RESID 208 (V): N 128.351 128.351 121.093 7.258 RESID 208 (V): H 7.799 7.799 8.008 -0.209 RESID 209 (T): N 113.459 113.459 114.585 -1.126 RESID 209 (T): H 9.742 9.742 8.092 1.650 RESID 210 (S): N 114.577 114.577 112.893 1.684 RESID 210 (S): H 7.630 7.630 8.436 -0.806 RESID 212 (V): N 119.189 119.189 120.209 -1.020 RESID 212 (V): H 7.299 7.299 7.463 -0.164 RESID 213 (K): N 124.796 124.796 124.310 0.486 RESID 213 (K): H 8.871 8.871 9.619 -0.748 RESID 214 (N): N 118.397 118.397 120.348 -1.951 RESID 214 (N): H 8.508 8.508 8.393 0.115 RESID 220 (L): N 130.815 130.815 128.870 1.945 RESID 220 (L): H 9.089 9.089 8.340 0.749 RESID 222 (A): N 128.761 128.761 120.174 8.587 RESID 222 (A): H 8.440 8.440 8.547 -0.107 RESID 229 (V): N 123.649 123.649 125.065 -1.416 RESID 229 (V): H 8.483 8.483 8.622 -0.139 RESID 230 (N): N 124.668 124.668 125.787 -1.119 RESID 230 (N): H 10.129 10.129 8.516 1.613 RESID 232 (T): N 109.569 109.569 115.619 -6.050 RESID 232 (T): H 7.786 7.786 8.083 -0.297 RESID 283 (G): N 107.398 107.398 107.159 0.239 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 106.997 -0.446 RESID 288 (G): H 7.774 7.774 7.498 0.276 RESID 291 (G): N 106.112 106.112 104.622 1.490 RESID 291 (G): H 7.360 7.360 7.404 -0.044 RESID 330 (I): N 125.891 125.891 128.540 -2.649 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.107 1.904 RESID 331 (V): H 8.978 8.978 8.901 0.077 RESID 332 (R): N 128.386 128.386 128.585 -0.199 RESID 332 (R): H 7.923 7.923 8.449 -0.526 RESID 368 (E): N 120.295 120.295 118.293 2.002 RESID 368 (E): H 9.831 9.831 8.789 1.042 RESID 370 (L): N 121.704 121.704 121.816 -0.112 RESID 370 (L): H 6.739 6.739 7.601 -0.862 RESID 373 (Q): N 115.819 115.819 120.585 -4.766 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.302 -0.016 RESID 386 (L): N 126.834 126.834 126.986 -0.152 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.103 -1.885 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.529 -2.342 RESID 419 (A): H 8.324 8.324 8.624 -0.300 RESID 420 (F): N 110.844 110.844 115.935 -5.091 RESID 420 (F): H 7.151 7.151 7.543 -0.392 RESID 422 (E): N 127.390 127.390 125.667 1.723 RESID 422 (E): H 8.442 8.442 8.633 -0.191 RESID 423 (S): N 115.144 115.144 114.508 0.636 RESID 423 (S): H 8.591 8.591 7.983 0.608 RESID 425 (E): N 128.863 128.863 128.463 0.400 RESID 425 (E): H 8.779 8.779 8.700 0.079 RESID 426 (I): N 122.399 122.399 121.519 0.880 RESID 426 (I): H 9.634 9.634 8.182 1.452 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.514 0.524 RESID 475 (Q): N 126.671 126.671 127.071 -0.400 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.714 0.859 RESID 481 (V): H 6.827 6.827 7.320 -0.493 RESID 496 (G): N 108.132 108.132 107.314 0.818 RESID 496 (G): H 7.913 7.913 7.861 0.052 RESID 498 (W): N 114.239 114.239 116.789 -2.550 RESID 498 (W): H 6.657 6.657 7.791 -1.134 RESID 499 (T): N 115.578 115.578 117.616 -2.038 RESID 499 (T): H 9.872 9.872 9.484 0.388 RESID 557 (T): N 132.226 132.226 114.822 17.404 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.787 0.491 RESID 558 (T): H 9.116 9.116 8.661 0.455 RESID 559 (D): N 121.304 121.304 121.129 0.175 RESID 559 (D): H 9.227 9.227 8.622 0.605 N HA C CA CB H RESID 5 (I): 11.100 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.840 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.744 ----- ----- ----- ----- 0.141 RESID 10 (G): -5.116 ----- ----- ----- ----- -1.655 RESID 14 (G): -2.226 ----- ----- ----- ----- 0.104 RESID 18 (L): 2.038 ----- ----- ----- ----- 0.374 RESID 19 (L): 0.449 ----- ----- ----- ----- 0.725 RESID 23 (E): 3.204 ----- ----- ----- ----- 0.015 RESID 24 (I): 1.560 ----- ----- ----- ----- 0.074 RESID 25 (V): 3.483 ----- ----- ----- ----- -0.151 RESID 26 (I): -0.098 ----- ----- ----- ----- -0.342 RESID 27 (D): 1.134 ----- ----- ----- ----- 0.991 RESID 28 (R): 0.839 ----- ----- ----- ----- 0.356 RESID 29 (K): 1.963 ----- ----- ----- ----- 0.547 RESID 30 (K): 1.062 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.314 ----- ----- ----- ----- -1.090 RESID 37 (D): 0.155 ----- ----- ----- ----- 0.589 RESID 40 (V): 2.108 ----- ----- ----- ----- 0.767 RESID 41 (E): -1.105 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.775 ----- ----- ----- ----- 0.245 RESID 46 (G): 1.814 ----- ----- ----- ----- -0.656 RESID 47 (R): 1.170 ----- ----- ----- ----- 0.265 RESID 56 (T): 1.116 ----- ----- ----- ----- 0.073 RESID 58 (K): 0.015 ----- ----- ----- ----- 1.132 RESID 68 (E): 0.095 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.581 ----- ----- ----- ----- 0.023 RESID 75 (G): -1.834 ----- ----- ----- ----- -0.324 RESID 81 (E): -1.029 ----- ----- ----- ----- 0.167 RESID 83 (E): 2.324 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.815 ----- ----- ----- ----- -0.166 RESID 93 (I): 0.574 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.776 ----- ----- ----- ----- 0.277 RESID 96 (K): -0.510 ----- ----- ----- ----- -0.911 RESID 100 (A): -2.605 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.632 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.753 ----- ----- ----- ----- 0.168 RESID 110 (G): 0.458 ----- ----- ----- ----- -0.514 RESID 113 (S): -2.342 ----- ----- ----- ----- -0.160 RESID 115 (L): -0.226 ----- ----- ----- ----- -0.438 RESID 116 (E): -3.687 ----- ----- ----- ----- -0.281 RESID 117 (E): 0.644 ----- ----- ----- ----- -0.074 RESID 118 (L): -2.171 ----- ----- ----- ----- -0.303 RESID 122 (Y): -0.618 ----- ----- ----- ----- -0.282 RESID 134 (G): 3.104 ----- ----- ----- ----- 1.116 RESID 138 (L): 0.906 ----- ----- ----- ----- 1.188 RESID 143 (G): 3.938 ----- ----- ----- ----- -0.511 RESID 146 (I): 0.566 ----- ----- ----- ----- -0.410 RESID 148 (D): -0.325 ----- ----- ----- ----- -0.107 RESID 151 (A): 1.096 ----- ----- ----- ----- -0.047 RESID 152 (I): 0.562 ----- ----- ----- ----- -0.946 RESID 158 (L): 0.095 ----- ----- ----- ----- -0.017 RESID 161 (A): 3.506 ----- ----- ----- ----- 0.335 RESID 162 (D): -2.759 ----- ----- ----- ----- -0.411 RESID 181 (T): -8.638 ----- ----- ----- ----- -0.114 RESID 206 (G): 9.294 ----- ----- ----- ----- 1.419 RESID 207 (S): 0.371 ----- ----- ----- ----- 0.339 RESID 208 (V): 7.258 ----- ----- ----- ----- -0.209 RESID 209 (T): -1.126 ----- ----- ----- ----- 1.650 RESID 210 (S): 1.684 ----- ----- ----- ----- -0.806 RESID 212 (V): -1.020 ----- ----- ----- ----- -0.164 RESID 213 (K): 0.486 ----- ----- ----- ----- -0.748 RESID 214 (N): -1.951 ----- ----- ----- ----- 0.115 RESID 220 (L): 1.945 ----- ----- ----- ----- 0.749 RESID 222 (A): 8.587 ----- ----- ----- ----- -0.107 RESID 229 (V): -1.416 ----- ----- ----- ----- -0.139 RESID 230 (N): -1.119 ----- ----- ----- ----- 1.613 RESID 232 (T): -6.050 ----- ----- ----- ----- -0.297 RESID 283 (G): 0.239 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.446 ----- ----- ----- ----- 0.276 RESID 291 (G): 1.490 ----- ----- ----- ----- -0.044 RESID 330 (I): -2.649 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.904 ----- ----- ----- ----- 0.077 RESID 332 (R): -0.199 ----- ----- ----- ----- -0.526 RESID 368 (E): 2.002 ----- ----- ----- ----- 1.042 RESID 370 (L): -0.112 ----- ----- ----- ----- -0.862 RESID 373 (Q): -4.766 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.152 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.885 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.342 ----- ----- ----- ----- -0.300 RESID 420 (F): -5.091 ----- ----- ----- ----- -0.392 RESID 422 (E): 1.723 ----- ----- ----- ----- -0.191 RESID 423 (S): 0.636 ----- ----- ----- ----- 0.608 RESID 425 (E): 0.400 ----- ----- ----- ----- 0.079 RESID 426 (I): 0.880 ----- ----- ----- ----- 1.452 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.524 RESID 475 (Q): -0.400 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.859 ----- ----- ----- ----- -0.493 RESID 496 (G): 0.818 ----- ----- ----- ----- 0.052 RESID 498 (W): -2.550 ----- ----- ----- ----- -1.134 RESID 499 (T): -2.038 ----- ----- ----- ----- 0.388 RESID 557 (T): 17.404 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.491 ----- ----- ----- ----- 0.455 RESID 559 (D): 0.175 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 95 Average Difference: -0.303 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 95 Average Difference: -0.061 +/- 0.694 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.165 -2.097 RESID 4 (G): H 8.608 8.608 8.257 0.351 RESID 5 (I): N 131.711 131.711 120.612 11.099 RESID 5 (I): H 9.573 9.573 8.415 1.158 RESID 7 (A): N 130.884 130.884 126.050 4.834 RESID 7 (A): H 7.841 7.841 8.530 -0.689 RESID 8 (S): N 111.971 111.971 112.717 -0.746 RESID 8 (S): H 7.715 7.715 7.573 0.142 RESID 10 (G): N 104.297 104.297 109.420 -5.123 RESID 10 (G): H 6.261 6.261 7.919 -1.658 RESID 14 (G): N 108.348 108.348 111.113 -2.765 RESID 14 (G): H 8.294 8.294 8.230 0.064 RESID 18 (L): N 129.007 129.007 126.970 2.037 RESID 18 (L): H 8.839 8.839 8.465 0.374 RESID 19 (L): N 129.235 129.235 128.776 0.459 RESID 19 (L): H 8.982 8.982 8.259 0.723 RESID 23 (E): N 122.434 122.434 119.533 2.901 RESID 23 (E): H 8.471 8.471 8.352 0.119 RESID 24 (I): N 124.551 124.551 123.521 1.030 RESID 24 (I): H 8.459 8.459 8.327 0.132 RESID 25 (V): N 131.023 131.023 127.385 3.638 RESID 25 (V): H 8.087 8.087 8.226 -0.139 RESID 26 (I): N 126.563 126.563 126.642 -0.079 RESID 26 (I): H 7.994 7.994 8.335 -0.341 RESID 27 (D): N 128.838 128.838 127.717 1.121 RESID 27 (D): H 9.479 9.479 8.490 0.989 RESID 28 (R): N 124.609 124.609 123.764 0.845 RESID 28 (R): H 8.299 8.299 7.944 0.355 RESID 29 (K): N 123.043 123.043 121.079 1.964 RESID 29 (K): H 8.152 8.152 7.604 0.548 RESID 30 (K): N 123.947 123.947 122.886 1.061 RESID 30 (K): H 8.346 8.346 8.269 0.077 RESID 32 (S): N 114.432 114.432 116.741 -2.309 RESID 32 (S): H 8.102 8.102 9.192 -1.090 RESID 37 (D): N 118.749 118.749 118.600 0.149 RESID 37 (D): H 8.539 8.539 7.948 0.591 RESID 40 (V): N 122.242 122.242 120.133 2.109 RESID 40 (V): H 8.817 8.817 8.048 0.769 RESID 41 (E): N 119.003 119.003 120.105 -1.102 RESID 41 (E): H 7.910 7.910 7.926 -0.016 RESID 45 (S): N 116.937 116.937 115.163 1.774 RESID 45 (S): H 9.073 9.073 8.829 0.244 RESID 46 (G): N 111.188 111.188 109.377 1.811 RESID 46 (G): H 7.990 7.990 8.646 -0.655 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.490 0.265 RESID 56 (T): N 116.925 116.925 115.810 1.115 RESID 56 (T): H 7.602 7.602 7.529 0.073 RESID 58 (K): N 120.834 120.834 120.817 0.017 RESID 58 (K): H 8.611 8.611 7.480 1.131 RESID 68 (E): N 120.644 120.644 120.550 0.094 RESID 68 (E): H 8.986 8.986 8.783 0.203 RESID 71 (A): N 118.782 118.782 121.359 -2.577 RESID 71 (A): H 7.660 7.660 7.637 0.023 RESID 75 (G): N 106.782 106.782 108.613 -1.831 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.911 -1.026 RESID 81 (E): H 7.963 7.963 7.795 0.168 RESID 83 (E): N 129.401 129.401 127.073 2.328 RESID 83 (E): H 9.055 9.055 8.954 0.102 RESID 92 (L): N 118.295 118.295 119.105 -0.810 RESID 92 (L): H 7.422 7.422 7.589 -0.167 RESID 93 (I): N 120.627 120.627 120.056 0.571 RESID 93 (I): H 7.601 7.601 7.536 0.065 RESID 94 (K): N 115.650 115.650 118.424 -2.774 RESID 94 (K): H 8.498 8.498 8.222 0.276 RESID 96 (K): N 115.886 115.886 116.401 -0.515 RESID 96 (K): H 7.154 7.154 8.065 -0.911 RESID 100 (A): N 121.819 121.819 124.427 -2.608 RESID 100 (A): H 10.542 10.542 8.263 2.279 RESID 101 (D): N 109.661 109.661 117.298 -7.637 RESID 101 (D): H 9.437 9.437 8.743 0.694 RESID 104 (A): N 118.118 118.118 120.873 -2.755 RESID 104 (A): H 8.328 8.328 8.161 0.167 RESID 110 (G): N 108.385 108.385 107.916 0.469 RESID 110 (G): H 7.984 7.984 8.500 -0.516 RESID 113 (S): N 112.590 112.590 114.936 -2.346 RESID 113 (S): H 8.406 8.406 8.567 -0.161 RESID 115 (L): N 118.313 118.313 118.532 -0.219 RESID 115 (L): H 7.467 7.467 7.904 -0.437 RESID 116 (E): N 116.378 116.378 120.075 -3.697 RESID 116 (E): H 7.756 7.756 8.037 -0.281 RESID 117 (E): N 117.307 117.307 116.666 0.641 RESID 117 (E): H 7.446 7.446 7.521 -0.075 RESID 118 (L): N 119.474 119.474 121.648 -2.174 RESID 118 (L): H 7.218 7.218 7.522 -0.304 RESID 122 (Y): N 119.867 119.867 120.487 -0.620 RESID 122 (Y): H 8.258 8.258 8.541 -0.283 RESID 134 (G): N 109.570 109.570 106.462 3.108 RESID 134 (G): H 8.746 8.746 7.628 1.118 RESID 138 (L): N 119.451 119.451 118.545 0.906 RESID 138 (L): H 8.921 8.921 7.732 1.189 RESID 143 (G): N 109.192 109.192 105.563 3.629 RESID 143 (G): H 7.673 7.673 8.194 -0.521 RESID 146 (I): N 126.426 126.426 124.200 2.226 RESID 146 (I): H 8.295 8.295 8.623 -0.328 RESID 148 (D): N 126.756 126.756 127.061 -0.305 RESID 148 (D): H 8.369 8.369 8.436 -0.067 RESID 151 (A): N 125.461 125.461 124.380 1.081 RESID 151 (A): H 7.407 7.407 7.456 -0.049 RESID 152 (I): N 119.784 119.784 119.220 0.564 RESID 152 (I): H 6.746 6.746 7.692 -0.946 RESID 158 (L): N 127.511 127.511 127.410 0.101 RESID 158 (L): H 8.058 8.058 8.075 -0.017 RESID 161 (A): N 125.207 125.207 121.700 3.507 RESID 161 (A): H 9.201 9.201 8.866 0.335 RESID 162 (D): N 110.996 110.996 113.757 -2.761 RESID 162 (D): H 7.475 7.475 7.887 -0.412 RESID 181 (T): N 111.899 111.899 120.543 -8.644 RESID 181 (T): H 8.354 8.354 8.470 -0.116 RESID 206 (G): N 117.211 117.211 107.918 9.293 RESID 206 (G): H 10.135 10.135 8.716 1.419 RESID 207 (S): N 112.839 112.839 112.465 0.374 RESID 207 (S): H 7.865 7.865 7.526 0.339 RESID 208 (V): N 128.351 128.351 121.089 7.262 RESID 208 (V): H 7.799 7.799 8.009 -0.210 RESID 209 (T): N 113.459 113.459 114.592 -1.133 RESID 209 (T): H 9.742 9.742 8.093 1.649 RESID 210 (S): N 114.577 114.577 112.899 1.678 RESID 210 (S): H 7.630 7.630 8.436 -0.806 RESID 212 (V): N 119.189 119.189 120.211 -1.022 RESID 212 (V): H 7.299 7.299 7.464 -0.165 RESID 213 (K): N 124.796 124.796 124.321 0.475 RESID 213 (K): H 8.871 8.871 9.617 -0.746 RESID 214 (N): N 118.397 118.397 120.340 -1.943 RESID 214 (N): H 8.508 8.508 8.393 0.115 RESID 220 (L): N 130.815 130.815 128.743 2.072 RESID 220 (L): H 9.089 9.089 8.346 0.743 RESID 222 (A): N 128.761 128.761 120.208 8.553 RESID 222 (A): H 8.440 8.440 8.553 -0.113 RESID 229 (V): N 123.649 123.649 125.119 -1.470 RESID 229 (V): H 8.483 8.483 8.625 -0.142 RESID 230 (N): N 124.668 124.668 125.781 -1.113 RESID 230 (N): H 10.129 10.129 8.517 1.612 RESID 232 (T): N 109.569 109.569 115.611 -6.042 RESID 232 (T): H 7.786 7.786 8.077 -0.291 RESID 283 (G): N 107.398 107.398 107.158 0.240 RESID 283 (G): H 8.129 8.129 8.307 -0.178 RESID 288 (G): N 106.551 106.551 107.039 -0.488 RESID 288 (G): H 7.774 7.774 7.499 0.275 RESID 291 (G): N 106.112 106.112 104.562 1.550 RESID 291 (G): H 7.360 7.360 7.398 -0.038 RESID 330 (I): N 125.891 125.891 128.542 -2.651 RESID 330 (I): H 7.596 7.596 8.289 -0.693 RESID 331 (V): N 130.011 130.011 128.109 1.902 RESID 331 (V): H 8.978 8.978 8.901 0.077 RESID 332 (R): N 128.386 128.386 128.587 -0.201 RESID 332 (R): H 7.923 7.923 8.451 -0.528 RESID 368 (E): N 120.295 120.295 118.312 1.983 RESID 368 (E): H 9.831 9.831 8.789 1.042 RESID 370 (L): N 121.704 121.704 121.824 -0.120 RESID 370 (L): H 6.739 6.739 7.602 -0.863 RESID 373 (Q): N 115.819 115.819 120.585 -4.766 RESID 373 (Q): H 7.260 7.260 7.790 -0.530 RESID 384 (G): N 106.461 106.461 106.000 0.461 RESID 384 (G): H 7.286 7.286 7.301 -0.016 RESID 386 (L): N 126.834 126.834 126.986 -0.152 RESID 386 (L): H 9.300 9.300 8.146 1.154 RESID 399 (V): N 117.218 117.218 119.104 -1.886 RESID 399 (V): H 6.947 6.947 7.358 -0.411 RESID 419 (A): N 125.187 125.187 127.603 -2.416 RESID 419 (A): H 8.324 8.324 8.635 -0.311 RESID 420 (F): N 110.844 110.844 116.091 -5.247 RESID 420 (F): H 7.151 7.151 7.612 -0.461 RESID 422 (E): N 127.390 127.390 125.643 1.747 RESID 422 (E): H 8.442 8.442 8.604 -0.162 RESID 423 (S): N 115.144 115.144 114.511 0.633 RESID 423 (S): H 8.591 8.591 7.977 0.614 RESID 425 (E): N 128.863 128.863 128.465 0.398 RESID 425 (E): H 8.779 8.779 8.702 0.077 RESID 426 (I): N 122.399 122.399 121.521 0.878 RESID 426 (I): H 9.634 9.634 8.183 1.451 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.515 0.523 RESID 475 (Q): N 126.671 126.671 127.071 -0.400 RESID 475 (Q): H 5.948 5.948 7.653 -1.705 RESID 481 (V): N 123.573 123.573 122.716 0.857 RESID 481 (V): H 6.827 6.827 7.319 -0.492 RESID 496 (G): N 108.132 108.132 107.312 0.820 RESID 496 (G): H 7.913 7.913 7.861 0.052 RESID 498 (W): N 114.239 114.239 116.786 -2.547 RESID 498 (W): H 6.657 6.657 7.790 -1.133 RESID 499 (T): N 115.578 115.578 117.613 -2.035 RESID 499 (T): H 9.872 9.872 9.486 0.386 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.787 0.491 RESID 558 (T): H 9.116 9.116 8.661 0.455 RESID 559 (D): N 121.304 121.304 121.129 0.175 RESID 559 (D): H 9.227 9.227 8.622 0.605 N HA C CA CB H RESID 5 (I): 11.099 ----- ----- ----- ----- 1.158 RESID 7 (A): 4.834 ----- ----- ----- ----- -0.689 RESID 8 (S): -0.746 ----- ----- ----- ----- 0.142 RESID 10 (G): -5.123 ----- ----- ----- ----- -1.658 RESID 14 (G): -2.765 ----- ----- ----- ----- 0.064 RESID 18 (L): 2.037 ----- ----- ----- ----- 0.374 RESID 19 (L): 0.459 ----- ----- ----- ----- 0.723 RESID 23 (E): 2.901 ----- ----- ----- ----- 0.119 RESID 24 (I): 1.030 ----- ----- ----- ----- 0.132 RESID 25 (V): 3.638 ----- ----- ----- ----- -0.139 RESID 26 (I): -0.079 ----- ----- ----- ----- -0.341 RESID 27 (D): 1.121 ----- ----- ----- ----- 0.989 RESID 28 (R): 0.845 ----- ----- ----- ----- 0.355 RESID 29 (K): 1.964 ----- ----- ----- ----- 0.548 RESID 30 (K): 1.061 ----- ----- ----- ----- 0.077 RESID 32 (S): -2.309 ----- ----- ----- ----- -1.090 RESID 37 (D): 0.149 ----- ----- ----- ----- 0.591 RESID 40 (V): 2.109 ----- ----- ----- ----- 0.769 RESID 41 (E): -1.102 ----- ----- ----- ----- -0.016 RESID 45 (S): 1.774 ----- ----- ----- ----- 0.244 RESID 46 (G): 1.811 ----- ----- ----- ----- -0.655 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.265 RESID 56 (T): 1.115 ----- ----- ----- ----- 0.073 RESID 58 (K): 0.017 ----- ----- ----- ----- 1.131 RESID 68 (E): 0.094 ----- ----- ----- ----- 0.203 RESID 71 (A): -2.577 ----- ----- ----- ----- 0.023 RESID 75 (G): -1.831 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.026 ----- ----- ----- ----- 0.168 RESID 83 (E): 2.328 ----- ----- ----- ----- 0.102 RESID 92 (L): -0.810 ----- ----- ----- ----- -0.167 RESID 93 (I): 0.571 ----- ----- ----- ----- 0.065 RESID 94 (K): -2.774 ----- ----- ----- ----- 0.276 RESID 96 (K): -0.515 ----- ----- ----- ----- -0.911 RESID 100 (A): -2.608 ----- ----- ----- ----- 2.279 RESID 101 (D): -7.637 ----- ----- ----- ----- 0.694 RESID 104 (A): -2.755 ----- ----- ----- ----- 0.167 RESID 110 (G): 0.469 ----- ----- ----- ----- -0.516 RESID 113 (S): -2.346 ----- ----- ----- ----- -0.161 RESID 115 (L): -0.219 ----- ----- ----- ----- -0.437 RESID 116 (E): -3.697 ----- ----- ----- ----- -0.281 RESID 117 (E): 0.641 ----- ----- ----- ----- -0.075 RESID 118 (L): -2.174 ----- ----- ----- ----- -0.304 RESID 122 (Y): -0.620 ----- ----- ----- ----- -0.283 RESID 134 (G): 3.108 ----- ----- ----- ----- 1.118 RESID 138 (L): 0.906 ----- ----- ----- ----- 1.189 RESID 143 (G): 3.629 ----- ----- ----- ----- -0.521 RESID 146 (I): 2.226 ----- ----- ----- ----- -0.328 RESID 148 (D): -0.305 ----- ----- ----- ----- -0.067 RESID 151 (A): 1.081 ----- ----- ----- ----- -0.049 RESID 152 (I): 0.564 ----- ----- ----- ----- -0.946 RESID 158 (L): 0.101 ----- ----- ----- ----- -0.017 RESID 161 (A): 3.507 ----- ----- ----- ----- 0.335 RESID 162 (D): -2.761 ----- ----- ----- ----- -0.412 RESID 181 (T): -8.644 ----- ----- ----- ----- -0.116 RESID 206 (G): 9.293 ----- ----- ----- ----- 1.419 RESID 207 (S): 0.374 ----- ----- ----- ----- 0.339 RESID 208 (V): 7.262 ----- ----- ----- ----- -0.210 RESID 209 (T): -1.133 ----- ----- ----- ----- 1.649 RESID 210 (S): 1.678 ----- ----- ----- ----- -0.806 RESID 212 (V): -1.022 ----- ----- ----- ----- -0.165 RESID 213 (K): 0.475 ----- ----- ----- ----- -0.746 RESID 214 (N): -1.943 ----- ----- ----- ----- 0.115 RESID 220 (L): 2.072 ----- ----- ----- ----- 0.743 RESID 222 (A): 8.553 ----- ----- ----- ----- -0.113 RESID 229 (V): -1.470 ----- ----- ----- ----- -0.142 RESID 230 (N): -1.113 ----- ----- ----- ----- 1.612 RESID 232 (T): -6.042 ----- ----- ----- ----- -0.291 RESID 283 (G): 0.240 ----- ----- ----- ----- -0.178 RESID 288 (G): -0.488 ----- ----- ----- ----- 0.275 RESID 291 (G): 1.550 ----- ----- ----- ----- -0.038 RESID 330 (I): -2.651 ----- ----- ----- ----- -0.693 RESID 331 (V): 1.902 ----- ----- ----- ----- 0.077 RESID 332 (R): -0.201 ----- ----- ----- ----- -0.528 RESID 368 (E): 1.983 ----- ----- ----- ----- 1.042 RESID 370 (L): -0.120 ----- ----- ----- ----- -0.863 RESID 373 (Q): -4.766 ----- ----- ----- ----- -0.530 RESID 384 (G): 0.461 ----- ----- ----- ----- -0.016 RESID 386 (L): -0.152 ----- ----- ----- ----- 1.154 RESID 399 (V): -1.886 ----- ----- ----- ----- -0.411 RESID 419 (A): -2.416 ----- ----- ----- ----- -0.311 RESID 420 (F): -5.247 ----- ----- ----- ----- -0.461 RESID 422 (E): 1.747 ----- ----- ----- ----- -0.162 RESID 423 (S): 0.633 ----- ----- ----- ----- 0.614 RESID 425 (E): 0.398 ----- ----- ----- ----- 0.077 RESID 426 (I): 0.878 ----- ----- ----- ----- 1.451 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.523 RESID 475 (Q): -0.400 ----- ----- ----- ----- -1.705 RESID 481 (V): 0.857 ----- ----- ----- ----- -0.492 RESID 496 (G): 0.820 ----- ----- ----- ----- 0.052 RESID 498 (W): -2.547 ----- ----- ----- ----- -1.133 RESID 499 (T): -2.035 ----- ----- ----- ----- 0.386 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.491 ----- ----- ----- ----- 0.455 RESID 559 (D): 0.175 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 95 Average Difference: -0.302 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 95 Average Difference: -0.063 +/- 0.694 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (G): N 109.068 109.068 111.166 -2.098 RESID 4 (G): H 8.608 8.608 8.262 0.346 RESID 5 (I): N 131.711 131.711 120.611 11.100 RESID 5 (I): H 9.573 9.573 8.417 1.156 RESID 7 (A): N 130.884 130.884 125.987 4.897 RESID 7 (A): H 7.841 7.841 8.682 -0.841 RESID 8 (S): N 111.971 111.971 112.421 -0.450 RESID 8 (S): H 7.715 7.715 7.617 0.098 RESID 10 (G): N 104.297 104.297 109.412 -5.115 RESID 10 (G): H 6.261 6.261 7.921 -1.660 RESID 14 (G): N 108.348 108.348 110.398 -2.050 RESID 14 (G): H 8.294 8.294 8.018 0.276 RESID 18 (L): N 129.007 129.007 126.885 2.122 RESID 18 (L): H 8.839 8.839 8.463 0.376 RESID 19 (L): N 129.235 129.235 129.151 0.084 RESID 19 (L): H 8.982 8.982 8.191 0.791 RESID 23 (E): N 122.434 122.434 122.959 -0.525 RESID 23 (E): H 8.471 8.471 8.454 0.017 RESID 24 (I): N 124.551 124.551 126.331 -1.780 RESID 24 (I): H 8.459 8.459 8.502 -0.043 RESID 25 (V): N 131.023 131.023 128.040 2.983 RESID 25 (V): H 8.087 8.087 8.122 -0.035 RESID 26 (I): N 126.563 126.563 126.662 -0.099 RESID 26 (I): H 7.994 7.994 8.295 -0.301 RESID 27 (D): N 128.838 128.838 127.755 1.083 RESID 27 (D): H 9.479 9.479 8.491 0.988 RESID 28 (R): N 124.609 124.609 123.765 0.844 RESID 28 (R): H 8.299 8.299 7.951 0.348 RESID 29 (K): N 123.043 123.043 121.051 1.992 RESID 29 (K): H 8.152 8.152 7.609 0.543 RESID 30 (K): N 123.947 123.947 122.987 0.960 RESID 30 (K): H 8.346 8.346 8.268 0.078 RESID 32 (S): N 114.432 114.432 116.723 -2.291 RESID 32 (S): H 8.102 8.102 9.176 -1.074 RESID 37 (D): N 118.749 118.749 118.598 0.151 RESID 37 (D): H 8.539 8.539 7.949 0.590 RESID 40 (V): N 122.242 122.242 120.135 2.107 RESID 40 (V): H 8.817 8.817 8.050 0.767 RESID 41 (E): N 119.003 119.003 120.103 -1.100 RESID 41 (E): H 7.910 7.910 7.927 -0.017 RESID 45 (S): N 116.937 116.937 115.154 1.783 RESID 45 (S): H 9.073 9.073 8.831 0.242 RESID 46 (G): N 111.188 111.188 109.375 1.813 RESID 46 (G): H 7.990 7.990 8.647 -0.657 RESID 47 (R): N 123.155 123.155 121.984 1.171 RESID 47 (R): H 8.755 8.755 8.491 0.264 RESID 56 (T): N 116.925 116.925 115.797 1.128 RESID 56 (T): H 7.602 7.602 7.521 0.081 RESID 58 (K): N 120.834 120.834 120.800 0.034 RESID 58 (K): H 8.611 8.611 7.468 1.143 RESID 68 (E): N 120.644 120.644 120.465 0.179 RESID 68 (E): H 8.986 8.986 8.760 0.226 RESID 71 (A): N 118.782 118.782 121.359 -2.577 RESID 71 (A): H 7.660 7.660 7.634 0.026 RESID 75 (G): N 106.782 106.782 108.614 -1.832 RESID 75 (G): H 7.803 7.803 8.126 -0.323 RESID 81 (E): N 113.885 113.885 114.915 -1.030 RESID 81 (E): H 7.963 7.963 7.796 0.167 RESID 83 (E): N 129.401 129.401 127.088 2.313 RESID 83 (E): H 9.055 9.055 8.954 0.101 RESID 92 (L): N 118.295 118.295 119.110 -0.815 RESID 92 (L): H 7.422 7.422 7.590 -0.168 RESID 93 (I): N 120.627 120.627 120.063 0.564 RESID 93 (I): H 7.601 7.601 7.537 0.064 RESID 94 (K): N 115.650 115.650 118.418 -2.768 RESID 94 (K): H 8.498 8.498 8.224 0.274 RESID 96 (K): N 115.886 115.886 116.520 -0.634 RESID 96 (K): H 7.154 7.154 8.167 -1.013 RESID 100 (A): N 121.819 121.819 124.432 -2.613 RESID 100 (A): H 10.542 10.542 8.262 2.280 RESID 101 (D): N 109.661 109.661 117.295 -7.634 RESID 101 (D): H 9.437 9.437 8.746 0.691 RESID 104 (A): N 118.118 118.118 120.874 -2.756 RESID 104 (A): H 8.328 8.328 8.162 0.166 RESID 110 (G): N 108.385 108.385 107.920 0.465 RESID 110 (G): H 7.984 7.984 8.503 -0.519 RESID 113 (S): N 112.590 112.590 114.894 -2.304 RESID 113 (S): H 8.406 8.406 8.477 -0.071 RESID 115 (L): N 118.313 118.313 118.538 -0.225 RESID 115 (L): H 7.467 7.467 7.908 -0.441 RESID 116 (E): N 116.378 116.378 120.075 -3.697 RESID 116 (E): H 7.756 7.756 8.041 -0.285 RESID 117 (E): N 117.307 117.307 116.703 0.604 RESID 117 (E): H 7.446 7.446 7.524 -0.078 RESID 118 (L): N 119.474 119.474 121.635 -2.161 RESID 118 (L): H 7.218 7.218 7.525 -0.307 RESID 122 (Y): N 119.867 119.867 120.499 -0.632 RESID 122 (Y): H 8.258 8.258 8.554 -0.296 RESID 134 (G): N 109.570 109.570 106.467 3.103 RESID 134 (G): H 8.746 8.746 7.635 1.111 RESID 138 (L): N 119.451 119.451 118.544 0.907 RESID 138 (L): H 8.921 8.921 7.738 1.183 RESID 143 (G): N 109.192 109.192 106.473 2.719 RESID 143 (G): H 7.673 7.673 8.249 -0.576 RESID 146 (I): N 126.426 126.426 122.515 3.911 RESID 146 (I): H 8.295 8.295 8.556 -0.261 RESID 148 (D): N 126.756 126.756 126.022 0.734 RESID 148 (D): H 8.369 8.369 8.753 -0.384 RESID 151 (A): N 125.461 125.461 124.313 1.148 RESID 151 (A): H 7.407 7.407 7.442 -0.035 RESID 152 (I): N 119.784 119.784 119.500 0.284 RESID 152 (I): H 6.746 6.746 7.651 -0.905 RESID 158 (L): N 127.511 127.511 127.399 0.112 RESID 158 (L): H 8.058 8.058 8.074 -0.016 RESID 161 (A): N 125.207 125.207 121.669 3.538 RESID 161 (A): H 9.201 9.201 8.868 0.333 RESID 162 (D): N 110.996 110.996 113.639 -2.643 RESID 162 (D): H 7.475 7.475 7.889 -0.414 RESID 181 (T): N 111.899 111.899 120.537 -8.638 RESID 181 (T): H 8.354 8.354 8.471 -0.117 RESID 206 (G): N 117.211 117.211 107.892 9.319 RESID 206 (G): H 10.135 10.135 8.712 1.423 RESID 207 (S): N 112.839 112.839 112.481 0.358 RESID 207 (S): H 7.865 7.865 7.528 0.337 RESID 208 (V): N 128.351 128.351 121.077 7.274 RESID 208 (V): H 7.799 7.799 8.014 -0.215 RESID 209 (T): N 113.459 113.459 114.609 -1.150 RESID 209 (T): H 9.742 9.742 8.097 1.645 RESID 210 (S): N 114.577 114.577 112.952 1.625 RESID 210 (S): H 7.630 7.630 8.436 -0.806 RESID 212 (V): N 119.189 119.189 120.206 -1.017 RESID 212 (V): H 7.299 7.299 7.473 -0.174 RESID 213 (K): N 124.796 124.796 124.239 0.557 RESID 213 (K): H 8.871 8.871 9.629 -0.758 RESID 214 (N): N 118.397 118.397 120.464 -2.067 RESID 214 (N): H 8.508 8.508 8.376 0.132 RESID 220 (L): N 130.815 130.815 128.759 2.056 RESID 220 (L): H 9.089 9.089 8.362 0.727 RESID 222 (A): N 128.761 128.761 120.211 8.550 RESID 222 (A): H 8.440 8.440 8.560 -0.120 RESID 229 (V): N 123.649 123.649 125.151 -1.502 RESID 229 (V): H 8.483 8.483 8.640 -0.157 RESID 230 (N): N 124.668 124.668 125.807 -1.139 RESID 230 (N): H 10.129 10.129 8.532 1.597 RESID 232 (T): N 109.569 109.569 115.753 -6.184 RESID 232 (T): H 7.786 7.786 8.080 -0.294 RESID 283 (G): N 107.398 107.398 107.158 0.240 RESID 283 (G): H 8.129 8.129 8.308 -0.179 RESID 288 (G): N 106.551 106.551 106.734 -0.183 RESID 288 (G): H 7.774 7.774 7.495 0.279 RESID 291 (G): N 106.112 106.112 104.576 1.536 RESID 291 (G): H 7.360 7.360 7.406 -0.046 RESID 330 (I): N 125.891 125.891 128.544 -2.653 RESID 330 (I): H 7.596 7.596 8.291 -0.695 RESID 331 (V): N 130.011 130.011 128.107 1.904 RESID 331 (V): H 8.978 8.978 8.901 0.077 RESID 332 (R): N 128.386 128.386 128.585 -0.199 RESID 332 (R): H 7.923 7.923 8.450 -0.527 RESID 368 (E): N 120.295 120.295 118.316 1.979 RESID 368 (E): H 9.831 9.831 8.789 1.042 RESID 370 (L): N 121.704 121.704 121.802 -0.098 RESID 370 (L): H 6.739 6.739 7.590 -0.851 RESID 373 (Q): N 115.819 115.819 120.575 -4.756 RESID 373 (Q): H 7.260 7.260 7.781 -0.521 RESID 384 (G): N 106.461 106.461 106.012 0.449 RESID 384 (G): H 7.286 7.286 7.306 -0.020 RESID 386 (L): N 126.834 126.834 126.988 -0.154 RESID 386 (L): H 9.300 9.300 8.147 1.153 RESID 399 (V): N 117.218 117.218 119.102 -1.884 RESID 399 (V): H 6.947 6.947 7.357 -0.410 RESID 419 (A): N 125.187 125.187 127.524 -2.337 RESID 419 (A): H 8.324 8.324 8.625 -0.301 RESID 420 (F): N 110.844 110.844 115.939 -5.095 RESID 420 (F): H 7.151 7.151 7.540 -0.389 RESID 422 (E): N 127.390 127.390 125.668 1.722 RESID 422 (E): H 8.442 8.442 8.635 -0.193 RESID 423 (S): N 115.144 115.144 114.505 0.639 RESID 423 (S): H 8.591 8.591 7.985 0.606 RESID 425 (E): N 128.863 128.863 128.463 0.400 RESID 425 (E): H 8.779 8.779 8.701 0.078 RESID 426 (I): N 122.399 122.399 121.520 0.879 RESID 426 (I): H 9.634 9.634 8.183 1.451 RESID 427 (G): N 116.513 116.513 112.234 4.279 RESID 427 (G): H 9.038 9.038 8.516 0.522 RESID 475 (Q): N 126.671 126.671 127.063 -0.392 RESID 475 (Q): H 5.948 5.948 7.650 -1.702 RESID 481 (V): N 123.573 123.573 122.720 0.853 RESID 481 (V): H 6.827 6.827 7.319 -0.492 RESID 496 (G): N 108.132 108.132 107.313 0.819 RESID 496 (G): H 7.913 7.913 7.862 0.051 RESID 498 (W): N 114.239 114.239 116.785 -2.546 RESID 498 (W): H 6.657 6.657 7.790 -1.133 RESID 499 (T): N 115.578 115.578 117.613 -2.035 RESID 499 (T): H 9.872 9.872 9.483 0.389 RESID 557 (T): N 132.226 132.226 114.823 17.403 RESID 557 (T): H 6.536 6.536 7.386 -0.850 RESID 558 (T): N 121.278 121.278 120.787 0.491 RESID 558 (T): H 9.116 9.116 8.661 0.455 RESID 559 (D): N 121.304 121.304 121.129 0.175 RESID 559 (D): H 9.227 9.227 8.622 0.605 N HA C CA CB H RESID 5 (I): 11.100 ----- ----- ----- ----- 1.156 RESID 7 (A): 4.897 ----- ----- ----- ----- -0.841 RESID 8 (S): -0.450 ----- ----- ----- ----- 0.098 RESID 10 (G): -5.115 ----- ----- ----- ----- -1.660 RESID 14 (G): -2.050 ----- ----- ----- ----- 0.276 RESID 18 (L): 2.122 ----- ----- ----- ----- 0.376 RESID 19 (L): 0.084 ----- ----- ----- ----- 0.791 RESID 23 (E): -0.525 ----- ----- ----- ----- 0.017 RESID 24 (I): -1.780 ----- ----- ----- ----- -0.043 RESID 25 (V): 2.983 ----- ----- ----- ----- -0.035 RESID 26 (I): -0.099 ----- ----- ----- ----- -0.301 RESID 27 (D): 1.083 ----- ----- ----- ----- 0.988 RESID 28 (R): 0.844 ----- ----- ----- ----- 0.348 RESID 29 (K): 1.992 ----- ----- ----- ----- 0.543 RESID 30 (K): 0.960 ----- ----- ----- ----- 0.078 RESID 32 (S): -2.291 ----- ----- ----- ----- -1.074 RESID 37 (D): 0.151 ----- ----- ----- ----- 0.590 RESID 40 (V): 2.107 ----- ----- ----- ----- 0.767 RESID 41 (E): -1.100 ----- ----- ----- ----- -0.017 RESID 45 (S): 1.783 ----- ----- ----- ----- 0.242 RESID 46 (G): 1.813 ----- ----- ----- ----- -0.657 RESID 47 (R): 1.171 ----- ----- ----- ----- 0.264 RESID 56 (T): 1.128 ----- ----- ----- ----- 0.081 RESID 58 (K): 0.034 ----- ----- ----- ----- 1.143 RESID 68 (E): 0.179 ----- ----- ----- ----- 0.226 RESID 71 (A): -2.577 ----- ----- ----- ----- 0.026 RESID 75 (G): -1.832 ----- ----- ----- ----- -0.323 RESID 81 (E): -1.030 ----- ----- ----- ----- 0.167 RESID 83 (E): 2.313 ----- ----- ----- ----- 0.101 RESID 92 (L): -0.815 ----- ----- ----- ----- -0.168 RESID 93 (I): 0.564 ----- ----- ----- ----- 0.064 RESID 94 (K): -2.768 ----- ----- ----- ----- 0.274 RESID 96 (K): -0.634 ----- ----- ----- ----- -1.013 RESID 100 (A): -2.613 ----- ----- ----- ----- 2.280 RESID 101 (D): -7.634 ----- ----- ----- ----- 0.691 RESID 104 (A): -2.756 ----- ----- ----- ----- 0.166 RESID 110 (G): 0.465 ----- ----- ----- ----- -0.519 RESID 113 (S): -2.304 ----- ----- ----- ----- -0.071 RESID 115 (L): -0.225 ----- ----- ----- ----- -0.441 RESID 116 (E): -3.697 ----- ----- ----- ----- -0.285 RESID 117 (E): 0.604 ----- ----- ----- ----- -0.078 RESID 118 (L): -2.161 ----- ----- ----- ----- -0.307 RESID 122 (Y): -0.632 ----- ----- ----- ----- -0.296 RESID 134 (G): 3.103 ----- ----- ----- ----- 1.111 RESID 138 (L): 0.907 ----- ----- ----- ----- 1.183 RESID 143 (G): 2.719 ----- ----- ----- ----- -0.576 RESID 146 (I): 3.911 ----- ----- ----- ----- -0.261 RESID 148 (D): 0.734 ----- ----- ----- ----- -0.384 RESID 151 (A): 1.148 ----- ----- ----- ----- -0.035 RESID 152 (I): 0.284 ----- ----- ----- ----- -0.905 RESID 158 (L): 0.112 ----- ----- ----- ----- -0.016 RESID 161 (A): 3.538 ----- ----- ----- ----- 0.333 RESID 162 (D): -2.643 ----- ----- ----- ----- -0.414 RESID 181 (T): -8.638 ----- ----- ----- ----- -0.117 RESID 206 (G): 9.319 ----- ----- ----- ----- 1.423 RESID 207 (S): 0.358 ----- ----- ----- ----- 0.337 RESID 208 (V): 7.274 ----- ----- ----- ----- -0.215 RESID 209 (T): -1.150 ----- ----- ----- ----- 1.645 RESID 210 (S): 1.625 ----- ----- ----- ----- -0.806 RESID 212 (V): -1.017 ----- ----- ----- ----- -0.174 RESID 213 (K): 0.557 ----- ----- ----- ----- -0.758 RESID 214 (N): -2.067 ----- ----- ----- ----- 0.132 RESID 220 (L): 2.056 ----- ----- ----- ----- 0.727 RESID 222 (A): 8.550 ----- ----- ----- ----- -0.120 RESID 229 (V): -1.502 ----- ----- ----- ----- -0.157 RESID 230 (N): -1.139 ----- ----- ----- ----- 1.597 RESID 232 (T): -6.184 ----- ----- ----- ----- -0.294 RESID 283 (G): 0.240 ----- ----- ----- ----- -0.179 RESID 288 (G): -0.183 ----- ----- ----- ----- 0.279 RESID 291 (G): 1.536 ----- ----- ----- ----- -0.046 RESID 330 (I): -2.653 ----- ----- ----- ----- -0.695 RESID 331 (V): 1.904 ----- ----- ----- ----- 0.077 RESID 332 (R): -0.199 ----- ----- ----- ----- -0.527 RESID 368 (E): 1.979 ----- ----- ----- ----- 1.042 RESID 370 (L): -0.098 ----- ----- ----- ----- -0.851 RESID 373 (Q): -4.756 ----- ----- ----- ----- -0.521 RESID 384 (G): 0.449 ----- ----- ----- ----- -0.020 RESID 386 (L): -0.154 ----- ----- ----- ----- 1.153 RESID 399 (V): -1.884 ----- ----- ----- ----- -0.410 RESID 419 (A): -2.337 ----- ----- ----- ----- -0.301 RESID 420 (F): -5.095 ----- ----- ----- ----- -0.389 RESID 422 (E): 1.722 ----- ----- ----- ----- -0.193 RESID 423 (S): 0.639 ----- ----- ----- ----- 0.606 RESID 425 (E): 0.400 ----- ----- ----- ----- 0.078 RESID 426 (I): 0.879 ----- ----- ----- ----- 1.451 RESID 427 (G): 4.279 ----- ----- ----- ----- 0.522 RESID 475 (Q): -0.392 ----- ----- ----- ----- -1.702 RESID 481 (V): 0.853 ----- ----- ----- ----- -0.492 RESID 496 (G): 0.819 ----- ----- ----- ----- 0.051 RESID 498 (W): -2.546 ----- ----- ----- ----- -1.133 RESID 499 (T): -2.035 ----- ----- ----- ----- 0.389 RESID 557 (T): 17.403 ----- ----- ----- ----- -0.850 RESID 558 (T): 0.491 ----- ----- ----- ----- 0.455 RESID 559 (D): 0.175 ----- ----- ----- ----- 0.605 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 95 Average Difference: -0.258 +/- 3.502 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 95 Average Difference: -0.059 +/- 0.697 ppm