For BMRB entry 19052: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.763 0.925 RESID 508 (Q): HA 4.590 4.590 4.393 0.197 RESID 508 (Q): CA 53.781 53.781 54.806 -1.025 RESID 508 (Q): CB 29.074 29.074 28.807 0.267 RESID 508 (Q): H 8.558 8.558 8.133 0.425 RESID 509 (P): HA 4.322 4.322 4.590 -0.268 RESID 509 (P): C 173.716 173.716 175.549 -1.833 RESID 509 (P): CA 63.284 63.284 62.783 0.501 RESID 509 (P): CB 32.273 32.273 32.005 0.268 RESID 510 (K): N 121.212 121.212 118.196 3.016 RESID 510 (K): HA 4.205 4.205 4.137 0.068 RESID 510 (K): C 173.988 173.988 176.065 -2.077 RESID 510 (K): CA 56.301 56.301 56.522 -0.221 RESID 510 (K): CB 33.419 33.419 31.218 2.201 RESID 510 (K): H 8.322 8.322 8.081 0.241 RESID 511 (C): N 119.342 119.342 114.370 4.972 RESID 511 (C): HA 4.558 4.558 4.618 -0.060 RESID 511 (C): C 176.901 176.901 173.978 2.923 RESID 511 (C): CA 55.516 55.516 56.554 -1.038 RESID 511 (C): CB 41.836 41.836 27.684 14.152 RESID 511 (C): H 8.269 8.269 8.135 0.134 RESID 512 (N): N 122.311 122.311 119.434 2.877 RESID 512 (N): HA 4.890 4.890 4.903 -0.013 RESID 512 (N): CA 51.259 51.259 51.919 -0.660 RESID 512 (N): CB 39.388 39.388 38.188 1.200 RESID 512 (N): H 8.605 8.605 7.857 0.748 RESID 513 (P): HA 4.295 4.295 4.388 -0.093 RESID 513 (P): C 173.951 173.951 176.485 -2.534 RESID 513 (P): CA 63.657 63.657 64.042 -0.385 RESID 513 (P): CB 32.188 32.188 32.342 -0.154 RESID 514 (N): N 117.512 117.512 113.648 3.864 RESID 514 (N): HA 4.539 4.539 4.740 -0.201 RESID 514 (N): C 175.348 175.348 174.222 1.126 RESID 514 (N): CA 53.557 53.557 53.211 0.346 RESID 514 (N): CB 39.195 39.195 42.188 -2.993 RESID 514 (N): H 8.288 8.288 8.032 0.256 RESID 515 (L): N 121.066 121.066 116.625 4.441 RESID 515 (L): HA 4.157 4.157 3.871 0.286 RESID 515 (L): C 173.686 173.686 175.516 -1.830 RESID 515 (L): CA 55.344 55.344 55.670 -0.326 RESID 515 (L): CB 42.525 42.525 39.837 2.688 RESID 515 (L): H 7.773 7.773 8.304 -0.531 RESID 516 (H): N 117.512 117.512 115.919 1.593 RESID 516 (H): HA 4.438 4.438 4.611 -0.173 RESID 516 (H): C 175.736 175.736 175.939 -0.203 RESID 516 (H): CA 55.806 55.806 57.411 -1.605 RESID 516 (H): CB 28.903 28.903 30.654 -1.751 RESID 516 (H): H 8.109 8.109 8.570 -0.461 RESID 517 (Y): N 120.068 120.068 116.749 3.319 RESID 517 (Y): HA 4.206 4.206 4.459 -0.253 RESID 517 (Y): C 174.847 174.847 175.251 -0.404 RESID 517 (Y): CA 59.252 59.252 57.137 2.115 RESID 517 (Y): CB 39.066 39.066 37.676 1.390 RESID 517 (Y): H 8.070 8.070 7.626 0.444 RESID 518 (W): N 118.503 118.503 122.304 -3.801 RESID 518 (W): HA 4.549 4.549 4.732 -0.183 RESID 518 (W): C 174.443 174.443 176.478 -2.035 RESID 518 (W): CA 57.822 57.822 55.627 2.195 RESID 518 (W): CB 29.912 29.912 31.142 -1.230 RESID 518 (W): H 7.641 7.641 7.175 0.466 RESID 519 (T): N 112.242 112.242 120.129 -7.887 RESID 519 (T): HA 4.340 4.340 3.784 0.556 RESID 519 (T): C 175.579 175.579 174.451 1.128 RESID 519 (T): CA 61.791 61.791 65.074 -3.283 RESID 519 (T): CB 70.049 70.049 68.621 1.428 RESID 519 (T): H 7.887 7.887 8.432 -0.545 RESID 520 (T): N 114.383 114.383 108.620 5.763 RESID 520 (T): HA 4.245 4.245 4.279 -0.034 RESID 520 (T): C 175.402 175.402 172.468 2.934 RESID 520 (T): CA 62.140 62.140 62.157 -0.017 RESID 520 (T): CB 69.994 69.994 69.159 0.835 RESID 520 (T): H 7.936 7.936 8.039 -0.103 RESID 521 (Q): N 121.482 121.482 121.906 -0.424 RESID 521 (Q): HA 4.167 4.167 4.158 0.009 RESID 521 (Q): C 174.280 174.280 175.211 -0.931 RESID 521 (Q): CA 56.569 56.569 56.620 -0.051 RESID 521 (Q): CB 29.357 29.357 29.238 0.119 RESID 521 (Q): H 8.238 8.238 7.982 0.256 RESID 522 (D): N 120.331 120.331 121.779 -1.448 RESID 522 (D): HA 4.436 4.436 4.338 0.098 RESID 522 (D): C 173.622 173.622 176.701 -3.079 RESID 522 (D): CA 55.067 55.067 55.652 -0.585 RESID 522 (D): CB 41.079 41.079 39.776 1.303 RESID 522 (D): H 8.151 8.151 8.674 -0.523 RESID 523 (E): N 120.580 120.580 123.609 -3.029 RESID 523 (E): HA 4.086 4.086 4.067 0.019 RESID 523 (E): C 173.037 173.037 176.379 -3.342 RESID 523 (E): CA 57.580 57.580 54.791 2.789 RESID 523 (E): CB 29.542 29.542 27.256 2.286 RESID 523 (E): H 8.261 8.261 8.158 0.103 RESID 524 (G): N 108.383 108.383 108.667 -0.284 RESID 524 (G): C 175.981 175.981 174.083 1.898 RESID 524 (G): CA 45.936 45.936 45.218 0.718 RESID 524 (G): H 8.287 8.287 7.802 0.485 RESID 525 (A): N 122.951 122.951 123.733 -0.782 RESID 525 (A): HA 4.150 4.150 4.194 -0.044 RESID 525 (A): C 172.507 172.507 177.300 -4.793 RESID 525 (A): CA 53.068 53.068 51.393 1.675 RESID 525 (A): CB 19.406 19.406 16.488 2.918 RESID 525 (A): H 7.846 7.846 7.999 -0.153 RESID 526 (A): N 122.022 122.022 121.700 0.322 RESID 526 (A): HA 4.181 4.181 3.886 0.295 RESID 526 (A): C 172.070 172.070 176.320 -4.250 RESID 526 (A): CA 53.158 53.158 52.921 0.237 RESID 526 (A): CB 19.271 19.271 17.812 1.458 RESID 526 (A): H 8.014 8.014 8.404 -0.390 RESID 527 (I): N 118.520 118.520 119.377 -0.857 RESID 527 (I): HA 3.887 3.887 4.084 -0.197 RESID 527 (I): C 173.664 173.664 176.638 -2.974 RESID 527 (I): CA 62.221 62.221 61.849 0.372 RESID 527 (I): CB 38.735 38.735 37.922 0.813 RESID 527 (I): H 7.907 7.907 8.054 -0.147 RESID 528 (G): N 109.901 109.901 109.267 0.634 RESID 528 (G): C 175.853 175.853 174.564 1.289 RESID 528 (G): CA 46.143 46.143 46.090 0.053 RESID 528 (G): H 8.251 8.251 8.223 0.028 RESID 529 (A): N 122.244 122.244 121.074 1.170 RESID 529 (A): HA 3.997 3.997 3.877 0.120 RESID 529 (A): C 171.603 171.603 176.452 -4.849 RESID 529 (A): CA 54.036 54.036 53.014 1.022 RESID 529 (A): CB 19.173 19.173 17.596 1.577 RESID 529 (A): H 7.968 7.968 7.427 0.541 RESID 530 (A): N 119.150 119.150 118.123 1.027 RESID 530 (A): HA 4.055 4.055 3.710 0.345 RESID 530 (A): C 172.413 172.413 175.921 -3.508 RESID 530 (A): CA 53.591 53.591 51.389 2.202 RESID 530 (A): CB 19.102 19.102 18.669 0.433 RESID 530 (A): H 8.161 8.161 7.514 0.647 RESID 531 (W): N 115.703 115.703 115.590 0.113 RESID 531 (W): HA 4.525 4.525 4.241 0.284 RESID 531 (W): C 173.708 173.708 174.911 -1.203 RESID 531 (W): CA 57.449 57.449 56.934 0.515 RESID 531 (W): CB 30.079 30.079 26.278 3.801 RESID 531 (W): H 7.758 7.758 7.978 -0.220 RESID 532 (I): N 120.648 120.648 118.158 2.490 RESID 532 (I): HA 3.814 3.814 4.424 -0.610 RESID 532 (I): CA 63.978 63.978 58.489 5.489 RESID 532 (I): CB 37.291 37.291 38.250 -0.959 RESID 532 (I): H 7.515 7.515 7.883 -0.368 RESID 533 (P): HA 4.199 4.199 4.178 0.021 RESID 533 (P): C 173.380 173.380 177.048 -3.668 RESID 533 (P): CA 64.877 64.877 65.122 -0.245 RESID 533 (P): CB 31.795 31.795 31.069 0.726 RESID 534 (Y): N 114.701 114.701 117.746 -3.045 RESID 534 (Y): HA 4.127 4.127 4.340 -0.213 RESID 534 (Y): C 174.356 174.356 177.005 -2.649 RESID 534 (Y): CA 60.153 60.153 60.215 -0.062 RESID 534 (Y): CB 38.665 38.665 38.383 0.282 RESID 534 (Y): H 7.558 7.558 8.153 -0.595 RESID 535 (F): N 116.978 116.978 112.572 4.406 RESID 535 (F): HA 4.381 4.381 4.976 -0.595 RESID 535 (F): C 174.160 174.160 176.068 -1.908 RESID 535 (F): CA 59.095 59.095 55.565 3.530 RESID 535 (F): CB 40.607 40.607 38.868 1.739 RESID 535 (F): H 8.003 8.003 7.129 0.874 RESID 536 (G): N 107.091 107.091 111.843 -4.752 RESID 536 (G): CA 47.335 47.335 46.279 1.056 RESID 536 (G): H 8.130 8.130 8.675 -0.545 RESID 537 (P): HA 4.244 4.244 4.400 -0.156 RESID 537 (P): C 171.319 171.319 175.288 -3.969 RESID 537 (P): CA 65.023 65.023 63.270 1.753 RESID 537 (P): CB 31.842 31.842 31.067 0.775 RESID 538 (A): N 120.335 120.335 119.138 1.197 RESID 538 (A): HA 4.104 4.104 4.585 -0.481 RESID 538 (A): C 171.431 171.431 176.099 -4.668 RESID 538 (A): CA 54.534 54.534 52.155 2.379 RESID 538 (A): CB 18.866 18.866 20.856 -1.990 RESID 538 (A): H 7.913 7.913 8.025 -0.112 RESID 539 (A): N 120.016 120.016 119.464 0.552 RESID 539 (A): HA 3.916 3.916 4.795 -0.879 RESID 539 (A): C 171.593 171.593 176.996 -5.403 RESID 539 (A): CA 54.669 54.669 52.799 1.870 RESID 539 (A): CB 18.929 18.929 20.372 -1.443 RESID 539 (A): H 8.105 8.105 7.504 0.601 RESID 540 (E): N 116.288 116.288 121.048 -4.760 RESID 540 (E): HA 3.922 3.922 4.376 -0.454 RESID 540 (E): C 171.649 171.649 177.163 -5.514 RESID 540 (E): CA 59.055 59.055 55.958 3.097 RESID 540 (E): CB 29.335 29.335 27.400 1.935 RESID 540 (E): H 8.081 8.081 8.465 -0.384 RESID 541 (G): N 107.262 107.262 108.833 -1.571 RESID 541 (G): C 174.868 174.868 175.124 -0.256 RESID 541 (G): CA 46.506 46.506 45.744 0.762 RESID 541 (G): H 8.063 8.063 9.126 -1.063 RESID 542 (I): N 120.614 120.614 121.400 -0.786 RESID 542 (I): HA 3.760 3.760 3.588 0.172 RESID 542 (I): C 173.000 173.000 176.588 -3.588 RESID 542 (I): CA 64.103 64.103 63.721 0.382 RESID 542 (I): CB 38.394 38.394 38.063 0.331 RESID 542 (I): H 7.843 7.843 8.079 -0.236 RESID 543 (Y): N 120.210 120.210 117.489 2.721 RESID 543 (Y): HA 4.178 4.178 4.121 0.057 RESID 543 (Y): C 173.268 173.268 176.729 -3.461 RESID 543 (Y): CA 60.547 60.547 59.489 1.058 RESID 543 (Y): CB 38.923 38.923 35.964 2.959 RESID 543 (Y): H 8.027 8.027 8.491 -0.464 RESID 544 (A): N 121.025 121.025 121.119 -0.094 RESID 544 (A): HA 3.953 3.953 3.723 0.230 RESID 544 (A): C 171.072 171.072 179.153 -8.081 RESID 544 (A): CA 54.440 54.440 53.830 0.610 RESID 544 (A): CB 19.028 19.028 17.690 1.338 RESID 544 (A): H 8.079 8.079 7.116 0.963 RESID 545 (E): N 116.132 116.132 119.259 -3.127 RESID 545 (E): HA 4.096 4.096 4.016 0.080 RESID 545 (E): C 172.525 172.525 178.409 -5.884 RESID 545 (E): CA 57.355 57.355 57.649 -0.294 RESID 545 (E): CB 29.517 29.517 29.825 -0.308 RESID 545 (E): H 7.880 7.880 8.227 -0.347 RESID 546 (G): N 107.283 107.283 108.321 -1.038 RESID 546 (G): C 175.638 175.638 174.337 1.301 RESID 546 (G): CA 46.241 46.241 46.541 -0.300 RESID 546 (G): H 8.028 8.028 8.434 -0.406 RESID 547 (L): N 119.944 119.944 113.137 6.807 RESID 547 (L): HA 4.127 4.127 4.881 -0.754 RESID 547 (L): C 172.747 172.747 176.015 -3.268 RESID 547 (L): CA 56.418 56.418 55.385 1.033 RESID 547 (L): CB 42.717 42.717 43.288 -0.571 RESID 547 (L): H 7.865 7.865 8.173 -0.308 RESID 548 (M): N 115.796 115.796 112.586 3.210 RESID 548 (M): HA 4.231 4.231 4.726 -0.495 RESID 548 (M): C 173.854 173.854 175.741 -1.887 RESID 548 (M): CA 55.914 55.914 56.358 -0.444 RESID 548 (M): CB 32.474 32.474 33.241 -0.767 RESID 548 (M): H 7.958 7.958 8.279 -0.321 RESID 549 (H): N 116.928 116.928 120.954 -4.026 RESID 549 (H): HA 4.572 4.572 4.505 0.067 RESID 549 (H): C 175.817 175.817 176.391 -0.574 RESID 549 (H): CA 55.746 55.746 59.589 -3.843 RESID 549 (H): CB 28.918 28.918 28.932 -0.014 RESID 549 (H): H 8.059 8.059 8.801 -0.742 RESID 550 (N): N 118.413 118.413 116.081 2.332 RESID 550 (N): HA 4.554 4.554 4.686 -0.132 RESID 550 (N): C 174.738 174.738 175.703 -0.965 RESID 550 (N): CA 53.874 53.874 52.721 1.153 RESID 550 (N): CB 38.883 38.883 37.811 1.072 RESID 550 (N): H 8.222 8.222 8.780 -0.558 RESID 551 (Q): N 119.844 119.844 119.883 -0.039 RESID 551 (Q): HA 4.217 4.217 4.163 0.054 RESID 551 (Q): C 173.745 173.745 175.966 -2.221 RESID 551 (Q): CA 56.477 56.477 56.794 -0.317 RESID 551 (Q): CB 29.046 29.046 29.049 -0.003 RESID 551 (Q): H 8.336 8.336 7.987 0.349 RESID 552 (D): N 119.497 119.497 117.709 1.788 RESID 552 (D): HA 4.434 4.434 4.657 -0.223 RESID 552 (D): C 173.446 173.446 176.588 -3.142 RESID 552 (D): CA 55.146 55.146 54.656 0.490 RESID 552 (D): CB 41.174 41.174 42.525 -1.351 RESID 552 (D): H 8.192 8.192 8.482 -0.290 RESID 553 (G): N 107.920 107.920 107.008 0.912 RESID 553 (G): C 175.627 175.627 175.032 0.595 RESID 553 (G): CA 45.791 45.791 44.998 0.793 RESID 553 (G): H 8.114 8.114 7.846 0.268 RESID 554 (L): N 121.436 121.436 117.648 3.788 RESID 554 (L): HA 4.150 4.150 4.131 0.019 RESID 554 (L): C 172.742 172.742 176.859 -4.117 RESID 554 (L): CA 56.520 56.520 56.843 -0.323 RESID 554 (L): CB 42.857 42.857 41.571 1.286 RESID 554 (L): H 8.055 8.055 7.834 0.221 RESID 555 (I): N 117.147 117.147 115.042 2.105 RESID 555 (I): HA 3.947 3.947 3.686 0.261 RESID 555 (I): C 174.354 174.354 177.123 -2.769 RESID 555 (I): CA 62.214 62.214 61.913 0.301 RESID 555 (I): CB 38.447 38.447 37.120 1.327 RESID 555 (I): H 7.946 7.946 7.665 0.281 RESID 556 (C): N 119.354 119.354 125.745 -6.391 RESID 556 (C): HA 4.439 4.439 4.220 0.219 RESID 556 (C): C 174.864 174.864 175.907 -1.043 RESID 556 (C): CA 55.915 55.915 60.062 -4.147 RESID 556 (C): CB 40.902 40.902 27.751 13.151 RESID 556 (C): H 8.193 8.193 8.927 -0.734 RESID 557 (G): N 108.370 108.370 107.707 0.663 RESID 557 (G): C 176.365 176.365 174.226 2.139 RESID 557 (G): CA 45.923 45.923 46.473 -0.550 RESID 557 (G): H 8.112 8.112 8.429 -0.317 RESID 558 (L): N 120.302 120.302 112.686 7.616 RESID 558 (L): HA 4.209 4.209 4.580 -0.371 RESID 558 (L): C 173.387 173.387 174.539 -1.152 RESID 558 (L): CA 55.568 55.568 55.143 0.425 RESID 558 (L): CB 42.943 42.943 43.150 -0.207 RESID 558 (L): H 7.816 7.816 7.867 -0.051 RESID 559 (R): N 119.826 119.826 117.256 2.570 RESID 559 (R): HA 4.246 4.246 4.492 -0.246 RESID 559 (R): C 175.047 175.047 174.232 0.815 RESID 559 (R): CA 55.858 55.858 55.964 -0.106 RESID 559 (R): CB 30.806 30.806 30.457 0.349 RESID 559 (R): H 7.996 7.996 7.831 0.165 N HA C CA CB H RESID 509 (P): ----- -0.268 -1.833 0.501 0.268 ----- RESID 510 (K): 3.016 0.068 -2.077 -0.221 2.201 0.241 RESID 511 (C): 4.972 -0.060 2.923 -1.038 14.152 0.134 RESID 512 (N): 2.877 -0.013 ----- -0.660 1.200 0.748 RESID 513 (P): ----- -0.093 -2.534 -0.385 -0.154 ----- RESID 514 (N): 3.864 -0.201 1.126 0.346 -2.993 0.256 RESID 515 (L): 4.441 0.286 -1.830 -0.326 2.688 -0.531 RESID 516 (H): 1.593 -0.173 -0.203 -1.605 -1.751 -0.461 RESID 517 (Y): 3.319 -0.253 -0.404 2.115 1.390 0.444 RESID 518 (W): -3.801 -0.183 -2.035 2.195 -1.230 0.466 RESID 519 (T): -7.887 0.556 1.128 -3.283 1.428 -0.545 RESID 520 (T): 5.763 -0.034 2.934 -0.017 0.835 -0.103 RESID 521 (Q): -0.424 0.009 -0.931 -0.051 0.119 0.256 RESID 522 (D): -1.448 0.098 -3.079 -0.585 1.303 -0.523 RESID 523 (E): -3.029 0.019 -3.342 2.789 2.286 0.103 RESID 524 (G): -0.284 ----- 1.898 0.718 ----- 0.485 RESID 525 (A): -0.782 -0.044 -4.793 1.675 2.918 -0.153 RESID 526 (A): 0.322 0.295 -4.250 0.237 1.458 -0.390 RESID 527 (I): -0.857 -0.197 -2.974 0.372 0.813 -0.147 RESID 528 (G): 0.634 ----- 1.289 0.053 ----- 0.028 RESID 529 (A): 1.170 0.120 -4.849 1.022 1.577 0.541 RESID 530 (A): 1.027 0.345 -3.508 2.202 0.433 0.647 RESID 531 (W): 0.113 0.284 -1.203 0.515 3.801 -0.220 RESID 532 (I): 2.490 -0.610 ----- 5.489 -0.959 -0.368 RESID 533 (P): ----- 0.021 -3.668 -0.245 0.726 ----- RESID 534 (Y): -3.045 -0.213 -2.649 -0.062 0.282 -0.595 RESID 535 (F): 4.406 -0.595 -1.908 3.530 1.739 0.874 RESID 536 (G): -4.752 ----- ----- 1.056 ----- -0.545 RESID 537 (P): ----- -0.156 -3.969 1.753 0.775 ----- RESID 538 (A): 1.197 -0.481 -4.668 2.379 -1.990 -0.112 RESID 539 (A): 0.552 -0.879 -5.403 1.870 -1.443 0.601 RESID 540 (E): -4.760 -0.454 -5.514 3.097 1.935 -0.384 RESID 541 (G): -1.571 ----- -0.256 0.762 ----- -1.063 RESID 542 (I): -0.786 0.172 -3.588 0.382 0.331 -0.236 RESID 543 (Y): 2.721 0.057 -3.461 1.058 2.959 -0.464 RESID 544 (A): -0.094 0.230 -8.081 0.610 1.338 0.963 RESID 545 (E): -3.127 0.080 -5.884 -0.294 -0.308 -0.347 RESID 546 (G): -1.038 ----- 1.301 -0.300 ----- -0.406 RESID 547 (L): 6.807 -0.754 -3.268 1.033 -0.571 -0.308 RESID 548 (M): 3.210 -0.495 -1.887 -0.444 -0.767 -0.321 RESID 549 (H): -4.026 0.067 -0.574 -3.843 -0.014 -0.742 RESID 550 (N): 2.332 -0.132 -0.965 1.153 1.072 -0.558 RESID 551 (Q): -0.039 0.054 -2.221 -0.317 -0.003 0.349 RESID 552 (D): 1.788 -0.223 -3.142 0.490 -1.351 -0.290 RESID 553 (G): 0.912 ----- 0.595 0.793 ----- 0.268 RESID 554 (L): 3.788 0.019 -4.117 -0.323 1.286 0.221 RESID 555 (I): 2.105 0.261 -2.769 0.301 1.327 0.281 RESID 556 (C): -6.391 0.219 -1.043 -4.147 13.151 -0.734 RESID 557 (G): 0.663 ----- 2.139 -0.550 ----- -0.317 RESID 558 (L): 7.616 -0.371 -1.152 0.425 -0.207 -0.051 RESID 559 (R): 2.570 -0.246 0.815 -0.106 0.349 0.165 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 48 Average Difference: -0.605 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 59 Average Difference: 0.025 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 3.116 ppm Count: 48 Average Difference: 1.956 +/- 2.452 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 52 Average Difference: -0.406 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 3.244 ppm Count: 45 Average Difference: -1.170 +/- 3.060 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 48 Average Difference: 0.050 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 121.297 -0.609 RESID 508 (Q): HA 4.590 4.590 4.757 -0.167 RESID 508 (Q): CA 53.781 53.781 54.395 -0.614 RESID 508 (Q): CB 29.074 29.074 30.225 -1.151 RESID 508 (Q): H 8.558 8.558 8.307 0.251 RESID 509 (P): HA 4.322 4.322 4.615 -0.293 RESID 509 (P): C 173.716 173.716 175.602 -1.886 RESID 509 (P): CA 63.284 63.284 63.052 0.232 RESID 509 (P): CB 32.273 32.273 31.954 0.319 RESID 510 (K): N 121.212 121.212 117.688 3.524 RESID 510 (K): HA 4.205 4.205 4.143 0.062 RESID 510 (K): C 173.988 173.988 175.832 -1.844 RESID 510 (K): CA 56.301 56.301 56.540 -0.239 RESID 510 (K): CB 33.419 33.419 31.023 2.396 RESID 510 (K): H 8.322 8.322 8.034 0.288 RESID 511 (C): N 119.342 119.342 119.203 0.139 RESID 511 (C): HA 4.558 4.558 4.623 -0.065 RESID 511 (C): C 176.901 176.901 173.120 3.781 RESID 511 (C): CA 55.516 55.516 57.173 -1.657 RESID 511 (C): CB 41.836 41.836 26.861 14.975 RESID 511 (C): H 8.269 8.269 8.428 -0.159 RESID 512 (N): N 122.311 122.311 119.015 3.296 RESID 512 (N): HA 4.890 4.890 5.147 -0.257 RESID 512 (N): CA 51.259 51.259 51.115 0.144 RESID 512 (N): CB 39.388 39.388 39.079 0.309 RESID 512 (N): H 8.605 8.605 7.801 0.804 RESID 513 (P): HA 4.295 4.295 4.306 -0.011 RESID 513 (P): C 173.951 173.951 176.385 -2.434 RESID 513 (P): CA 63.657 63.657 63.898 -0.241 RESID 513 (P): CB 32.188 32.188 32.272 -0.084 RESID 514 (N): N 117.512 117.512 115.027 2.485 RESID 514 (N): HA 4.539 4.539 4.738 -0.199 RESID 514 (N): C 175.348 175.348 174.845 0.503 RESID 514 (N): CA 53.557 53.557 53.150 0.407 RESID 514 (N): CB 39.195 39.195 40.639 -1.444 RESID 514 (N): H 8.288 8.288 7.936 0.352 RESID 515 (L): N 121.066 121.066 116.044 5.022 RESID 515 (L): HA 4.157 4.157 3.837 0.320 RESID 515 (L): C 173.686 173.686 175.211 -1.525 RESID 515 (L): CA 55.344 55.344 55.753 -0.409 RESID 515 (L): CB 42.525 42.525 40.125 2.400 RESID 515 (L): H 7.773 7.773 8.489 -0.716 RESID 516 (H): N 117.512 117.512 115.223 2.289 RESID 516 (H): HA 4.438 4.438 4.617 -0.179 RESID 516 (H): C 175.736 175.736 175.836 -0.100 RESID 516 (H): CA 55.806 55.806 56.668 -0.862 RESID 516 (H): CB 28.903 28.903 30.557 -1.654 RESID 516 (H): H 8.109 8.109 8.478 -0.369 RESID 517 (Y): N 120.068 120.068 116.923 3.145 RESID 517 (Y): HA 4.206 4.206 4.400 -0.194 RESID 517 (Y): C 174.847 174.847 175.686 -0.839 RESID 517 (Y): CA 59.252 59.252 56.871 2.381 RESID 517 (Y): CB 39.066 39.066 37.234 1.832 RESID 517 (Y): H 8.070 8.070 7.590 0.480 RESID 518 (W): N 118.503 118.503 121.986 -3.483 RESID 518 (W): HA 4.549 4.549 4.864 -0.315 RESID 518 (W): C 174.443 174.443 176.240 -1.797 RESID 518 (W): CA 57.822 57.822 56.192 1.630 RESID 518 (W): CB 29.912 29.912 32.206 -2.295 RESID 518 (W): H 7.641 7.641 7.284 0.357 RESID 519 (T): N 112.242 112.242 119.783 -7.541 RESID 519 (T): HA 4.340 4.340 3.722 0.618 RESID 519 (T): C 175.579 175.579 174.436 1.143 RESID 519 (T): CA 61.791 61.791 65.305 -3.514 RESID 519 (T): CB 70.049 70.049 68.671 1.378 RESID 519 (T): H 7.887 7.887 8.430 -0.542 RESID 520 (T): N 114.383 114.383 109.411 4.972 RESID 520 (T): HA 4.245 4.245 4.282 -0.037 RESID 520 (T): C 175.402 175.402 172.595 2.807 RESID 520 (T): CA 62.140 62.140 62.258 -0.118 RESID 520 (T): CB 69.994 69.994 69.098 0.896 RESID 520 (T): H 7.936 7.936 7.480 0.456 RESID 521 (Q): N 121.482 121.482 122.159 -0.677 RESID 521 (Q): HA 4.167 4.167 4.151 0.016 RESID 521 (Q): C 174.280 174.280 175.050 -0.770 RESID 521 (Q): CA 56.569 56.569 56.481 0.088 RESID 521 (Q): CB 29.357 29.357 29.211 0.146 RESID 521 (Q): H 8.238 8.238 7.901 0.337 RESID 522 (D): N 120.331 120.331 121.814 -1.483 RESID 522 (D): HA 4.436 4.436 4.368 0.068 RESID 522 (D): C 173.622 173.622 176.573 -2.951 RESID 522 (D): CA 55.067 55.067 55.398 -0.331 RESID 522 (D): CB 41.079 41.079 39.593 1.486 RESID 522 (D): H 8.151 8.151 8.736 -0.585 RESID 523 (E): N 120.580 120.580 123.683 -3.103 RESID 523 (E): HA 4.086 4.086 4.266 -0.180 RESID 523 (E): C 173.037 173.037 176.416 -3.379 RESID 523 (E): CA 57.580 57.580 55.147 2.433 RESID 523 (E): CB 29.542 29.542 27.260 2.282 RESID 523 (E): H 8.261 8.261 8.146 0.115 RESID 524 (G): N 108.383 108.383 108.161 0.222 RESID 524 (G): C 175.981 175.981 174.286 1.695 RESID 524 (G): CA 45.936 45.936 45.121 0.815 RESID 524 (G): H 8.287 8.287 7.909 0.378 RESID 525 (A): N 122.951 122.951 123.776 -0.825 RESID 525 (A): HA 4.150 4.150 4.299 -0.149 RESID 525 (A): C 172.507 172.507 177.341 -4.834 RESID 525 (A): CA 53.068 53.068 51.296 1.772 RESID 525 (A): CB 19.406 19.406 16.812 2.594 RESID 525 (A): H 7.846 7.846 8.018 -0.172 RESID 526 (A): N 122.022 122.022 121.680 0.342 RESID 526 (A): HA 4.181 4.181 3.882 0.299 RESID 526 (A): C 172.070 172.070 176.327 -4.257 RESID 526 (A): CA 53.158 53.158 52.943 0.215 RESID 526 (A): CB 19.271 19.271 17.804 1.467 RESID 526 (A): H 8.014 8.014 8.427 -0.413 RESID 527 (I): N 118.520 118.520 119.382 -0.862 RESID 527 (I): HA 3.887 3.887 4.097 -0.210 RESID 527 (I): C 173.664 173.664 176.671 -3.007 RESID 527 (I): CA 62.221 62.221 61.871 0.350 RESID 527 (I): CB 38.735 38.735 37.948 0.787 RESID 527 (I): H 7.907 7.907 8.061 -0.154 RESID 528 (G): N 109.901 109.901 109.219 0.682 RESID 528 (G): C 175.853 175.853 174.631 1.222 RESID 528 (G): CA 46.143 46.143 46.138 0.005 RESID 528 (G): H 8.251 8.251 8.270 -0.019 RESID 529 (A): N 122.244 122.244 121.185 1.059 RESID 529 (A): HA 3.997 3.997 3.901 0.096 RESID 529 (A): C 171.603 171.603 176.494 -4.891 RESID 529 (A): CA 54.036 54.036 53.055 0.981 RESID 529 (A): CB 19.173 19.173 17.663 1.510 RESID 529 (A): H 7.968 7.968 7.495 0.473 RESID 530 (A): N 119.150 119.150 118.150 1.000 RESID 530 (A): HA 4.055 4.055 3.748 0.307 RESID 530 (A): C 172.413 172.413 175.972 -3.559 RESID 530 (A): CA 53.591 53.591 51.431 2.160 RESID 530 (A): CB 19.102 19.102 18.721 0.381 RESID 530 (A): H 8.161 8.161 7.545 0.616 RESID 531 (W): N 115.703 115.703 115.672 0.031 RESID 531 (W): HA 4.525 4.525 4.247 0.278 RESID 531 (W): C 173.708 173.708 174.935 -1.227 RESID 531 (W): CA 57.449 57.449 56.948 0.501 RESID 531 (W): CB 30.079 30.079 26.301 3.778 RESID 531 (W): H 7.758 7.758 8.005 -0.247 RESID 532 (I): N 120.648 120.648 118.192 2.456 RESID 532 (I): HA 3.814 3.814 4.535 -0.721 RESID 532 (I): CA 63.978 63.978 58.602 5.376 RESID 532 (I): CB 37.291 37.291 38.475 -1.184 RESID 532 (I): H 7.515 7.515 7.932 -0.417 RESID 533 (P): HA 4.199 4.199 4.209 -0.010 RESID 533 (P): C 173.380 173.380 176.998 -3.618 RESID 533 (P): CA 64.877 64.877 65.131 -0.254 RESID 533 (P): CB 31.795 31.795 31.068 0.727 RESID 534 (Y): N 114.701 114.701 117.549 -2.848 RESID 534 (Y): HA 4.127 4.127 4.174 -0.047 RESID 534 (Y): C 174.356 174.356 176.763 -2.407 RESID 534 (Y): CA 60.153 60.153 60.023 0.130 RESID 534 (Y): CB 38.665 38.665 37.891 0.774 RESID 534 (Y): H 7.558 7.558 8.030 -0.472 RESID 535 (F): N 116.978 116.978 112.632 4.346 RESID 535 (F): HA 4.381 4.381 4.964 -0.583 RESID 535 (F): C 174.160 174.160 176.204 -2.044 RESID 535 (F): CA 59.095 59.095 55.206 3.889 RESID 535 (F): CB 40.607 40.607 38.520 2.087 RESID 535 (F): H 8.003 8.003 6.977 1.026 RESID 536 (G): N 107.091 107.091 112.310 -5.219 RESID 536 (G): CA 47.335 47.335 46.723 0.612 RESID 536 (G): H 8.130 8.130 8.851 -0.721 RESID 537 (P): HA 4.244 4.244 4.725 -0.481 RESID 537 (P): C 171.319 171.319 176.052 -4.733 RESID 537 (P): CA 65.023 65.023 63.290 1.733 RESID 537 (P): CB 31.842 31.842 31.152 0.690 RESID 538 (A): N 120.335 120.335 118.768 1.567 RESID 538 (A): HA 4.104 4.104 4.582 -0.478 RESID 538 (A): C 171.431 171.431 176.325 -4.894 RESID 538 (A): CA 54.534 54.534 52.117 2.417 RESID 538 (A): CB 18.866 18.866 20.553 -1.687 RESID 538 (A): H 7.913 7.913 7.930 -0.017 RESID 539 (A): N 120.016 120.016 119.296 0.720 RESID 539 (A): HA 3.916 3.916 4.741 -0.825 RESID 539 (A): C 171.593 171.593 177.011 -5.418 RESID 539 (A): CA 54.669 54.669 52.768 1.901 RESID 539 (A): CB 18.929 18.929 20.354 -1.425 RESID 539 (A): H 8.105 8.105 7.515 0.590 RESID 540 (E): N 116.288 116.288 120.814 -4.526 RESID 540 (E): HA 3.922 3.922 4.299 -0.377 RESID 540 (E): C 171.649 171.649 176.994 -5.345 RESID 540 (E): CA 59.055 59.055 56.325 2.729 RESID 540 (E): CB 29.335 29.335 27.734 1.601 RESID 540 (E): H 8.081 8.081 8.533 -0.452 RESID 541 (G): N 107.262 107.262 108.998 -1.736 RESID 541 (G): C 174.868 174.868 175.180 -0.312 RESID 541 (G): CA 46.506 46.506 45.807 0.699 RESID 541 (G): H 8.063 8.063 9.088 -1.025 RESID 542 (I): N 120.614 120.614 122.055 -1.441 RESID 542 (I): HA 3.760 3.760 3.547 0.213 RESID 542 (I): C 173.000 173.000 176.316 -3.316 RESID 542 (I): CA 64.103 64.103 64.417 -0.314 RESID 542 (I): CB 38.394 38.394 37.735 0.659 RESID 542 (I): H 7.843 7.843 8.133 -0.290 RESID 543 (Y): N 120.210 120.210 117.520 2.690 RESID 543 (Y): HA 4.178 4.178 4.104 0.074 RESID 543 (Y): C 173.268 173.268 176.822 -3.554 RESID 543 (Y): CA 60.547 60.547 59.308 1.239 RESID 543 (Y): CB 38.923 38.923 35.932 2.991 RESID 543 (Y): H 8.027 8.027 8.520 -0.493 RESID 544 (A): N 121.025 121.025 121.042 -0.017 RESID 544 (A): HA 3.953 3.953 3.602 0.351 RESID 544 (A): C 171.072 171.072 179.120 -8.048 RESID 544 (A): CA 54.440 54.440 53.713 0.727 RESID 544 (A): CB 19.028 19.028 17.631 1.397 RESID 544 (A): H 8.079 8.079 6.975 1.104 RESID 545 (E): N 116.132 116.132 118.783 -2.651 RESID 545 (E): HA 4.096 4.096 4.014 0.082 RESID 545 (E): C 172.525 172.525 178.128 -5.603 RESID 545 (E): CA 57.355 57.355 57.258 0.097 RESID 545 (E): CB 29.517 29.517 29.555 -0.038 RESID 545 (E): H 7.880 7.880 8.335 -0.455 RESID 546 (G): N 107.283 107.283 109.968 -2.685 RESID 546 (G): C 175.638 175.638 174.047 1.591 RESID 546 (G): CA 46.241 46.241 45.901 0.340 RESID 546 (G): H 8.028 8.028 8.143 -0.115 RESID 547 (L): N 119.944 119.944 116.370 3.574 RESID 547 (L): HA 4.127 4.127 4.634 -0.507 RESID 547 (L): C 172.747 172.747 176.637 -3.890 RESID 547 (L): CA 56.418 56.418 55.855 0.563 RESID 547 (L): CB 42.717 42.717 42.623 0.094 RESID 547 (L): H 7.865 7.865 8.442 -0.577 RESID 548 (M): N 115.796 115.796 112.019 3.777 RESID 548 (M): HA 4.231 4.231 4.671 -0.440 RESID 548 (M): C 173.854 173.854 176.721 -2.867 RESID 548 (M): CA 55.914 55.914 56.849 -0.935 RESID 548 (M): CB 32.474 32.474 33.279 -0.805 RESID 548 (M): H 7.958 7.958 8.607 -0.649 RESID 549 (H): N 116.928 116.928 120.249 -3.321 RESID 549 (H): HA 4.572 4.572 4.587 -0.015 RESID 549 (H): C 175.817 175.817 176.065 -0.248 RESID 549 (H): CA 55.746 55.746 58.583 -2.837 RESID 549 (H): CB 28.918 28.918 29.125 -0.207 RESID 549 (H): H 8.059 8.059 8.418 -0.359 RESID 550 (N): N 118.413 118.413 115.152 3.261 RESID 550 (N): HA 4.554 4.554 4.622 -0.068 RESID 550 (N): C 174.738 174.738 176.105 -1.367 RESID 550 (N): CA 53.874 53.874 53.045 0.828 RESID 550 (N): CB 38.883 38.883 37.801 1.082 RESID 550 (N): H 8.222 8.222 8.336 -0.114 RESID 551 (Q): N 119.844 119.844 119.035 0.809 RESID 551 (Q): HA 4.217 4.217 4.144 0.073 RESID 551 (Q): C 173.745 173.745 175.438 -1.693 RESID 551 (Q): CA 56.477 56.477 57.071 -0.594 RESID 551 (Q): CB 29.046 29.046 29.330 -0.284 RESID 551 (Q): H 8.336 8.336 7.848 0.488 RESID 552 (D): N 119.497 119.497 116.695 2.802 RESID 552 (D): HA 4.434 4.434 4.756 -0.322 RESID 552 (D): C 173.446 173.446 176.403 -2.957 RESID 552 (D): CA 55.146 55.146 54.117 1.029 RESID 552 (D): CB 41.174 41.174 43.163 -1.989 RESID 552 (D): H 8.192 8.192 8.463 -0.271 RESID 553 (G): N 107.920 107.920 107.664 0.256 RESID 553 (G): C 175.627 175.627 174.840 0.787 RESID 553 (G): CA 45.791 45.791 45.279 0.512 RESID 553 (G): H 8.114 8.114 8.225 -0.111 RESID 554 (L): N 121.436 121.436 118.685 2.751 RESID 554 (L): HA 4.150 4.150 4.054 0.096 RESID 554 (L): C 172.742 172.742 177.484 -4.742 RESID 554 (L): CA 56.520 56.520 57.146 -0.626 RESID 554 (L): CB 42.857 42.857 41.712 1.145 RESID 554 (L): H 8.055 8.055 7.573 0.482 RESID 555 (I): N 117.147 117.147 114.917 2.230 RESID 555 (I): HA 3.947 3.947 3.908 0.039 RESID 555 (I): C 174.354 174.354 176.439 -2.085 RESID 555 (I): CA 62.214 62.214 61.198 1.016 RESID 555 (I): CB 38.447 38.447 35.340 3.107 RESID 555 (I): H 7.946 7.946 7.981 -0.035 RESID 556 (C): N 119.354 119.354 124.815 -5.461 RESID 556 (C): HA 4.439 4.439 4.257 0.182 RESID 556 (C): C 174.864 174.864 176.394 -1.530 RESID 556 (C): CA 55.915 55.915 61.067 -5.152 RESID 556 (C): CB 40.902 40.902 27.555 13.347 RESID 556 (C): H 8.193 8.193 8.758 -0.566 RESID 557 (G): N 108.370 108.370 108.518 -0.148 RESID 557 (G): C 176.365 176.365 174.515 1.850 RESID 557 (G): CA 45.923 45.923 46.080 -0.157 RESID 557 (G): H 8.112 8.112 8.305 -0.193 RESID 558 (L): N 120.302 120.302 113.031 7.271 RESID 558 (L): HA 4.209 4.209 4.665 -0.456 RESID 558 (L): C 173.387 173.387 174.809 -1.422 RESID 558 (L): CA 55.568 55.568 55.040 0.528 RESID 558 (L): CB 42.943 42.943 43.583 -0.640 RESID 558 (L): H 7.816 7.816 7.490 0.326 RESID 559 (R): N 119.826 119.826 118.201 1.625 RESID 559 (R): HA 4.246 4.246 4.321 -0.075 RESID 559 (R): C 175.047 175.047 174.369 0.678 RESID 559 (R): CA 55.858 55.858 56.066 -0.208 RESID 559 (R): CB 30.806 30.806 29.430 1.376 RESID 559 (R): H 7.996 7.996 8.075 -0.079 N HA C CA CB H RESID 509 (P): ----- -0.293 -1.886 0.232 0.319 ----- RESID 510 (K): 3.524 0.062 -1.844 -0.239 2.396 0.288 RESID 511 (C): 0.139 -0.065 3.781 -1.657 14.975 -0.159 RESID 512 (N): 3.296 -0.257 ----- 0.144 0.309 0.804 RESID 513 (P): ----- -0.011 -2.434 -0.241 -0.084 ----- RESID 514 (N): 2.485 -0.199 0.503 0.407 -1.444 0.352 RESID 515 (L): 5.022 0.320 -1.525 -0.409 2.400 -0.716 RESID 516 (H): 2.289 -0.179 -0.100 -0.862 -1.654 -0.369 RESID 517 (Y): 3.145 -0.194 -0.839 2.381 1.832 0.480 RESID 518 (W): -3.483 -0.315 -1.797 1.630 -2.295 0.357 RESID 519 (T): -7.541 0.618 1.143 -3.514 1.378 -0.542 RESID 520 (T): 4.972 -0.037 2.807 -0.118 0.896 0.456 RESID 521 (Q): -0.677 0.016 -0.770 0.088 0.146 0.337 RESID 522 (D): -1.483 0.068 -2.951 -0.331 1.486 -0.585 RESID 523 (E): -3.103 -0.180 -3.379 2.433 2.282 0.115 RESID 524 (G): 0.222 ----- 1.695 0.815 ----- 0.378 RESID 525 (A): -0.825 -0.149 -4.834 1.772 2.594 -0.172 RESID 526 (A): 0.342 0.299 -4.257 0.215 1.467 -0.413 RESID 527 (I): -0.862 -0.210 -3.007 0.350 0.787 -0.154 RESID 528 (G): 0.682 ----- 1.222 0.005 ----- -0.019 RESID 529 (A): 1.059 0.096 -4.891 0.981 1.510 0.473 RESID 530 (A): 1.000 0.307 -3.559 2.160 0.381 0.616 RESID 531 (W): 0.031 0.278 -1.227 0.501 3.778 -0.247 RESID 532 (I): 2.456 -0.721 ----- 5.376 -1.184 -0.417 RESID 533 (P): ----- -0.010 -3.618 -0.254 0.727 ----- RESID 534 (Y): -2.848 -0.047 -2.407 0.130 0.774 -0.472 RESID 535 (F): 4.346 -0.583 -2.044 3.889 2.087 1.026 RESID 536 (G): -5.219 ----- ----- 0.612 ----- -0.721 RESID 537 (P): ----- -0.481 -4.733 1.733 0.690 ----- RESID 538 (A): 1.567 -0.478 -4.894 2.417 -1.687 -0.017 RESID 539 (A): 0.720 -0.825 -5.418 1.901 -1.425 0.590 RESID 540 (E): -4.526 -0.377 -5.345 2.729 1.601 -0.452 RESID 541 (G): -1.736 ----- -0.312 0.699 ----- -1.025 RESID 542 (I): -1.441 0.213 -3.316 -0.314 0.659 -0.290 RESID 543 (Y): 2.690 0.074 -3.554 1.239 2.991 -0.493 RESID 544 (A): -0.017 0.351 -8.048 0.727 1.397 1.104 RESID 545 (E): -2.651 0.082 -5.603 0.097 -0.038 -0.455 RESID 546 (G): -2.685 ----- 1.591 0.340 ----- -0.115 RESID 547 (L): 3.574 -0.507 -3.890 0.563 0.094 -0.577 RESID 548 (M): 3.777 -0.440 -2.867 -0.935 -0.805 -0.649 RESID 549 (H): -3.321 -0.015 -0.248 -2.837 -0.207 -0.359 RESID 550 (N): 3.261 -0.068 -1.367 0.828 1.082 -0.114 RESID 551 (Q): 0.809 0.073 -1.693 -0.594 -0.284 0.488 RESID 552 (D): 2.802 -0.322 -2.957 1.029 -1.989 -0.271 RESID 553 (G): 0.256 ----- 0.787 0.512 ----- -0.111 RESID 554 (L): 2.751 0.096 -4.742 -0.626 1.145 0.482 RESID 555 (I): 2.230 0.039 -2.085 1.016 3.107 -0.035 RESID 556 (C): -5.461 0.182 -1.530 -5.152 13.347 -0.566 RESID 557 (G): -0.148 ----- 1.850 -0.157 ----- -0.193 RESID 558 (L): 7.271 -0.456 -1.422 0.528 -0.640 0.326 RESID 559 (R): 1.625 -0.075 0.678 -0.208 1.376 -0.079 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 48 Average Difference: -0.411 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 59 Average Difference: 0.056 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 3.159 ppm Count: 48 Average Difference: 1.986 +/- 2.482 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 52 Average Difference: -0.412 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 3.368 ppm Count: 45 Average Difference: -1.225 +/- 3.173 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 48 Average Difference: 0.039 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.649 1.039 RESID 508 (Q): HA 4.590 4.590 4.539 0.051 RESID 508 (Q): CA 53.781 53.781 54.283 -0.502 RESID 508 (Q): CB 29.074 29.074 28.993 0.081 RESID 508 (Q): H 8.558 8.558 8.060 0.498 RESID 509 (P): HA 4.322 4.322 4.533 -0.211 RESID 509 (P): C 173.716 173.716 175.658 -1.942 RESID 509 (P): CA 63.284 63.284 62.892 0.392 RESID 509 (P): CB 32.273 32.273 31.950 0.323 RESID 510 (K): N 121.212 121.212 118.611 2.601 RESID 510 (K): HA 4.205 4.205 4.137 0.068 RESID 510 (K): C 173.988 173.988 175.952 -1.964 RESID 510 (K): CA 56.301 56.301 56.400 -0.099 RESID 510 (K): CB 33.419 33.419 31.412 2.007 RESID 510 (K): H 8.322 8.322 8.067 0.255 RESID 511 (C): N 119.342 119.342 115.577 3.765 RESID 511 (C): HA 4.558 4.558 4.595 -0.037 RESID 511 (C): C 176.901 176.901 173.654 3.247 RESID 511 (C): CA 55.516 55.516 56.438 -0.922 RESID 511 (C): CB 41.836 41.836 27.941 13.895 RESID 511 (C): H 8.269 8.269 8.130 0.139 RESID 512 (N): N 122.311 122.311 119.668 2.643 RESID 512 (N): HA 4.890 4.890 4.883 0.007 RESID 512 (N): CA 51.259 51.259 51.716 -0.457 RESID 512 (N): CB 39.388 39.388 37.950 1.438 RESID 512 (N): H 8.605 8.605 7.962 0.643 RESID 513 (P): HA 4.295 4.295 4.370 -0.075 RESID 513 (P): C 173.951 173.951 176.419 -2.468 RESID 513 (P): CA 63.657 63.657 64.096 -0.439 RESID 513 (P): CB 32.188 32.188 32.647 -0.459 RESID 514 (N): N 117.512 117.512 114.205 3.307 RESID 514 (N): HA 4.539 4.539 4.675 -0.136 RESID 514 (N): C 175.348 175.348 173.814 1.534 RESID 514 (N): CA 53.557 53.557 53.281 0.276 RESID 514 (N): CB 39.195 39.195 40.290 -1.095 RESID 514 (N): H 8.288 8.288 8.141 0.147 RESID 515 (L): N 121.066 121.066 116.475 4.591 RESID 515 (L): HA 4.157 4.157 4.180 -0.023 RESID 515 (L): C 173.686 173.686 175.563 -1.877 RESID 515 (L): CA 55.344 55.344 55.441 -0.097 RESID 515 (L): CB 42.525 42.525 39.685 2.840 RESID 515 (L): H 7.773 7.773 8.156 -0.383 RESID 516 (H): N 117.512 117.512 115.941 1.571 RESID 516 (H): HA 4.438 4.438 4.629 -0.191 RESID 516 (H): C 175.736 175.736 175.994 -0.258 RESID 516 (H): CA 55.806 55.806 56.019 -0.213 RESID 516 (H): CB 28.903 28.903 30.365 -1.462 RESID 516 (H): H 8.109 8.109 8.198 -0.089 RESID 517 (Y): N 120.068 120.068 117.052 3.016 RESID 517 (Y): HA 4.206 4.206 4.450 -0.244 RESID 517 (Y): C 174.847 174.847 175.478 -0.631 RESID 517 (Y): CA 59.252 59.252 57.051 2.201 RESID 517 (Y): CB 39.066 39.066 37.533 1.533 RESID 517 (Y): H 8.070 8.070 7.314 0.756 RESID 518 (W): N 118.503 118.503 122.301 -3.798 RESID 518 (W): HA 4.549 4.549 4.818 -0.269 RESID 518 (W): C 174.443 174.443 176.766 -2.323 RESID 518 (W): CA 57.822 57.822 56.282 1.540 RESID 518 (W): CB 29.912 29.912 31.505 -1.593 RESID 518 (W): H 7.641 7.641 7.284 0.357 RESID 519 (T): N 112.242 112.242 118.745 -6.503 RESID 519 (T): HA 4.340 4.340 3.762 0.578 RESID 519 (T): C 175.579 175.579 175.016 0.563 RESID 519 (T): CA 61.791 61.791 64.775 -2.984 RESID 519 (T): CB 70.049 70.049 68.744 1.305 RESID 519 (T): H 7.887 7.887 8.250 -0.363 RESID 520 (T): N 114.383 114.383 110.433 3.950 RESID 520 (T): HA 4.245 4.245 4.267 -0.022 RESID 520 (T): C 175.402 175.402 173.117 2.285 RESID 520 (T): CA 62.140 62.140 62.567 -0.427 RESID 520 (T): CB 69.994 69.994 68.980 1.014 RESID 520 (T): H 7.936 7.936 7.694 0.242 RESID 521 (Q): N 121.482 121.482 122.128 -0.646 RESID 521 (Q): HA 4.167 4.167 4.245 -0.078 RESID 521 (Q): C 174.280 174.280 175.106 -0.826 RESID 521 (Q): CA 56.569 56.569 56.432 0.137 RESID 521 (Q): CB 29.357 29.357 29.169 0.188 RESID 521 (Q): H 8.238 8.238 7.970 0.268 RESID 522 (D): N 120.331 120.331 121.648 -1.317 RESID 522 (D): HA 4.436 4.436 4.372 0.064 RESID 522 (D): C 173.622 173.622 176.339 -2.717 RESID 522 (D): CA 55.067 55.067 55.430 -0.363 RESID 522 (D): CB 41.079 41.079 40.266 0.813 RESID 522 (D): H 8.151 8.151 8.653 -0.502 RESID 523 (E): N 120.580 120.580 123.319 -2.739 RESID 523 (E): HA 4.086 4.086 4.112 -0.026 RESID 523 (E): C 173.037 173.037 176.156 -3.119 RESID 523 (E): CA 57.580 57.580 55.089 2.491 RESID 523 (E): CB 29.542 29.542 27.384 2.159 RESID 523 (E): H 8.261 8.261 8.203 0.058 RESID 524 (G): N 108.383 108.383 107.555 0.828 RESID 524 (G): C 175.981 175.981 174.383 1.598 RESID 524 (G): CA 45.936 45.936 44.615 1.321 RESID 524 (G): H 8.287 8.287 7.628 0.659 RESID 525 (A): N 122.951 122.951 123.485 -0.534 RESID 525 (A): HA 4.150 4.150 4.375 -0.225 RESID 525 (A): C 172.507 172.507 177.072 -4.565 RESID 525 (A): CA 53.068 53.068 51.503 1.565 RESID 525 (A): CB 19.406 19.406 16.597 2.809 RESID 525 (A): H 7.846 7.846 8.082 -0.236 RESID 526 (A): N 122.022 122.022 121.661 0.361 RESID 526 (A): HA 4.181 4.181 3.874 0.307 RESID 526 (A): C 172.070 172.070 176.343 -4.273 RESID 526 (A): CA 53.158 53.158 52.957 0.201 RESID 526 (A): CB 19.271 19.271 17.832 1.439 RESID 526 (A): H 8.014 8.014 8.426 -0.412 RESID 527 (I): N 118.520 118.520 119.465 -0.945 RESID 527 (I): HA 3.887 3.887 4.085 -0.198 RESID 527 (I): C 173.664 173.664 176.659 -2.995 RESID 527 (I): CA 62.221 62.221 61.856 0.365 RESID 527 (I): CB 38.735 38.735 37.925 0.810 RESID 527 (I): H 7.907 7.907 8.048 -0.141 RESID 528 (G): N 109.901 109.901 109.221 0.680 RESID 528 (G): C 175.853 175.853 174.597 1.256 RESID 528 (G): CA 46.143 46.143 46.133 0.010 RESID 528 (G): H 8.251 8.251 8.246 0.005 RESID 529 (A): N 122.244 122.244 121.163 1.081 RESID 529 (A): HA 3.997 3.997 3.894 0.103 RESID 529 (A): C 171.603 171.603 176.480 -4.877 RESID 529 (A): CA 54.036 54.036 53.021 1.015 RESID 529 (A): CB 19.173 19.173 17.598 1.575 RESID 529 (A): H 7.968 7.968 7.455 0.513 RESID 530 (A): N 119.150 119.150 118.186 0.964 RESID 530 (A): HA 4.055 4.055 3.740 0.315 RESID 530 (A): C 172.413 172.413 175.987 -3.574 RESID 530 (A): CA 53.591 53.591 51.438 2.153 RESID 530 (A): CB 19.102 19.102 18.693 0.409 RESID 530 (A): H 8.161 8.161 7.559 0.602 RESID 531 (W): N 115.703 115.703 115.646 0.057 RESID 531 (W): HA 4.525 4.525 4.274 0.251 RESID 531 (W): C 173.708 173.708 175.002 -1.294 RESID 531 (W): CA 57.449 57.449 56.973 0.476 RESID 531 (W): CB 30.079 30.079 26.318 3.761 RESID 531 (W): H 7.758 7.758 8.010 -0.252 RESID 532 (I): N 120.648 120.648 118.277 2.371 RESID 532 (I): HA 3.814 3.814 4.775 -0.961 RESID 532 (I): CA 63.978 63.978 58.775 5.203 RESID 532 (I): CB 37.291 37.291 38.482 -1.191 RESID 532 (I): H 7.515 7.515 7.987 -0.472 RESID 533 (P): HA 4.199 4.199 4.232 -0.033 RESID 533 (P): C 173.380 173.380 177.120 -3.740 RESID 533 (P): CA 64.877 64.877 65.199 -0.322 RESID 533 (P): CB 31.795 31.795 31.081 0.715 RESID 534 (Y): N 114.701 114.701 117.258 -2.557 RESID 534 (Y): HA 4.127 4.127 4.040 0.087 RESID 534 (Y): C 174.356 174.356 176.417 -2.061 RESID 534 (Y): CA 60.153 60.153 60.116 0.037 RESID 534 (Y): CB 38.665 38.665 37.909 0.756 RESID 534 (Y): H 7.558 7.558 8.135 -0.577 RESID 535 (F): N 116.978 116.978 114.266 2.712 RESID 535 (F): HA 4.381 4.381 4.800 -0.419 RESID 535 (F): C 174.160 174.160 176.718 -2.558 RESID 535 (F): CA 59.095 59.095 56.803 2.292 RESID 535 (F): CB 40.607 40.607 39.906 0.701 RESID 535 (F): H 8.003 8.003 7.689 0.314 RESID 536 (G): N 107.091 107.091 111.358 -4.267 RESID 536 (G): CA 47.335 47.335 47.282 0.053 RESID 536 (G): H 8.130 8.130 8.962 -0.832 RESID 537 (P): HA 4.244 4.244 4.627 -0.383 RESID 537 (P): C 171.319 171.319 175.736 -4.417 RESID 537 (P): CA 65.023 65.023 63.428 1.595 RESID 537 (P): CB 31.842 31.842 30.808 1.034 RESID 538 (A): N 120.335 120.335 119.200 1.135 RESID 538 (A): HA 4.104 4.104 4.660 -0.556 RESID 538 (A): C 171.431 171.431 176.399 -4.968 RESID 538 (A): CA 54.534 54.534 52.185 2.349 RESID 538 (A): CB 18.866 18.866 20.648 -1.782 RESID 538 (A): H 7.913 7.913 8.023 -0.110 RESID 539 (A): N 120.016 120.016 119.474 0.542 RESID 539 (A): HA 3.916 3.916 4.846 -0.930 RESID 539 (A): C 171.593 171.593 177.098 -5.505 RESID 539 (A): CA 54.669 54.669 52.815 1.854 RESID 539 (A): CB 18.929 18.929 20.464 -1.535 RESID 539 (A): H 8.105 8.105 7.548 0.557 RESID 540 (E): N 116.288 116.288 120.094 -3.806 RESID 540 (E): HA 3.922 3.922 4.344 -0.422 RESID 540 (E): C 171.649 171.649 177.353 -5.704 RESID 540 (E): CA 59.055 59.055 55.720 3.335 RESID 540 (E): CB 29.335 29.335 27.729 1.606 RESID 540 (E): H 8.081 8.081 8.622 -0.541 RESID 541 (G): N 107.262 107.262 108.934 -1.672 RESID 541 (G): C 174.868 174.868 174.826 0.042 RESID 541 (G): CA 46.506 46.506 45.577 0.929 RESID 541 (G): H 8.063 8.063 9.062 -1.000 RESID 542 (I): N 120.614 120.614 121.087 -0.473 RESID 542 (I): HA 3.760 3.760 3.604 0.156 RESID 542 (I): C 173.000 173.000 176.409 -3.409 RESID 542 (I): CA 64.103 64.103 63.891 0.212 RESID 542 (I): CB 38.394 38.394 37.935 0.459 RESID 542 (I): H 7.843 7.843 7.974 -0.131 RESID 543 (Y): N 120.210 120.210 117.325 2.885 RESID 543 (Y): HA 4.178 4.178 4.138 0.040 RESID 543 (Y): C 173.268 173.268 176.870 -3.602 RESID 543 (Y): CA 60.547 60.547 59.550 0.997 RESID 543 (Y): CB 38.923 38.923 35.962 2.961 RESID 543 (Y): H 8.027 8.027 8.457 -0.430 RESID 544 (A): N 121.025 121.025 121.179 -0.154 RESID 544 (A): HA 3.953 3.953 3.821 0.132 RESID 544 (A): C 171.072 171.072 179.182 -8.110 RESID 544 (A): CA 54.440 54.440 53.912 0.528 RESID 544 (A): CB 19.028 19.028 17.683 1.345 RESID 544 (A): H 8.079 8.079 7.190 0.889 RESID 545 (E): N 116.132 116.132 118.805 -2.673 RESID 545 (E): HA 4.096 4.096 4.035 0.061 RESID 545 (E): C 172.525 172.525 178.198 -5.673 RESID 545 (E): CA 57.355 57.355 57.290 0.065 RESID 545 (E): CB 29.517 29.517 29.604 -0.087 RESID 545 (E): H 7.880 7.880 8.296 -0.416 RESID 546 (G): N 107.283 107.283 109.929 -2.646 RESID 546 (G): C 175.638 175.638 174.325 1.313 RESID 546 (G): CA 46.241 46.241 45.838 0.403 RESID 546 (G): H 8.028 8.028 8.282 -0.254 RESID 547 (L): N 119.944 119.944 113.454 6.490 RESID 547 (L): HA 4.127 4.127 4.657 -0.530 RESID 547 (L): C 172.747 172.747 176.048 -3.301 RESID 547 (L): CA 56.418 56.418 55.524 0.894 RESID 547 (L): CB 42.717 42.717 42.979 -0.262 RESID 547 (L): H 7.865 7.865 8.040 -0.175 RESID 548 (M): N 115.796 115.796 115.730 0.066 RESID 548 (M): HA 4.231 4.231 4.542 -0.311 RESID 548 (M): C 173.854 173.854 177.098 -3.244 RESID 548 (M): CA 55.914 55.914 56.452 -0.537 RESID 548 (M): CB 32.474 32.474 33.109 -0.635 RESID 548 (M): H 7.958 7.958 8.555 -0.597 RESID 549 (H): N 116.928 116.928 118.413 -1.485 RESID 549 (H): HA 4.572 4.572 4.625 -0.053 RESID 549 (H): C 175.817 175.817 176.123 -0.306 RESID 549 (H): CA 55.746 55.746 58.698 -2.952 RESID 549 (H): CB 28.918 28.918 29.433 -0.515 RESID 549 (H): H 8.059 8.059 8.406 -0.347 RESID 550 (N): N 118.413 118.413 115.548 2.865 RESID 550 (N): HA 4.554 4.554 4.676 -0.122 RESID 550 (N): C 174.738 174.738 176.106 -1.368 RESID 550 (N): CA 53.874 53.874 53.040 0.834 RESID 550 (N): CB 38.883 38.883 37.709 1.174 RESID 550 (N): H 8.222 8.222 8.572 -0.350 RESID 551 (Q): N 119.844 119.844 119.035 0.809 RESID 551 (Q): HA 4.217 4.217 4.168 0.049 RESID 551 (Q): C 173.745 173.745 175.524 -1.779 RESID 551 (Q): CA 56.477 56.477 57.041 -0.564 RESID 551 (Q): CB 29.046 29.046 29.343 -0.297 RESID 551 (Q): H 8.336 8.336 7.828 0.508 RESID 552 (D): N 119.497 119.497 117.313 2.184 RESID 552 (D): HA 4.434 4.434 4.727 -0.293 RESID 552 (D): C 173.446 173.446 176.308 -2.862 RESID 552 (D): CA 55.146 55.146 54.424 0.722 RESID 552 (D): CB 41.174 41.174 43.748 -2.574 RESID 552 (D): H 8.192 8.192 8.475 -0.283 RESID 553 (G): N 107.920 107.920 107.684 0.236 RESID 553 (G): C 175.627 175.627 174.821 0.806 RESID 553 (G): CA 45.791 45.791 45.036 0.755 RESID 553 (G): H 8.114 8.114 7.784 0.330 RESID 554 (L): N 121.436 121.436 119.177 2.259 RESID 554 (L): HA 4.150 4.150 4.051 0.099 RESID 554 (L): C 172.742 172.742 177.158 -4.416 RESID 554 (L): CA 56.520 56.520 57.080 -0.560 RESID 554 (L): CB 42.857 42.857 41.586 1.271 RESID 554 (L): H 8.055 8.055 7.679 0.376 RESID 555 (I): N 117.147 117.147 114.234 2.913 RESID 555 (I): HA 3.947 3.947 3.712 0.235 RESID 555 (I): C 174.354 174.354 176.635 -2.281 RESID 555 (I): CA 62.214 62.214 61.394 0.820 RESID 555 (I): CB 38.447 38.447 35.928 2.519 RESID 555 (I): H 7.946 7.946 7.954 -0.008 RESID 556 (C): N 119.354 119.354 123.918 -4.564 RESID 556 (C): HA 4.439 4.439 4.309 0.130 RESID 556 (C): C 174.864 174.864 175.789 -0.925 RESID 556 (C): CA 55.915 55.915 59.794 -3.880 RESID 556 (C): CB 40.902 40.902 27.550 13.352 RESID 556 (C): H 8.193 8.193 8.825 -0.632 RESID 557 (G): N 108.370 108.370 106.361 2.009 RESID 557 (G): C 176.365 176.365 175.170 1.195 RESID 557 (G): CA 45.923 45.923 45.389 0.534 RESID 557 (G): H 8.112 8.112 8.074 0.038 RESID 558 (L): N 120.302 120.302 113.611 6.691 RESID 558 (L): HA 4.209 4.209 3.847 0.362 RESID 558 (L): C 173.387 173.387 175.582 -2.195 RESID 558 (L): CA 55.568 55.568 56.244 -0.676 RESID 558 (L): CB 42.943 42.943 40.379 2.564 RESID 558 (L): H 7.816 7.816 8.168 -0.352 RESID 559 (R): N 119.826 119.826 115.748 4.078 RESID 559 (R): HA 4.246 4.246 3.960 0.286 RESID 559 (R): C 175.047 175.047 175.054 -0.007 RESID 559 (R): CA 55.858 55.858 57.422 -1.563 RESID 559 (R): CB 30.806 30.806 29.765 1.040 RESID 559 (R): H 7.996 7.996 7.651 0.345 N HA C CA CB H RESID 509 (P): ----- -0.211 -1.942 0.392 0.323 ----- RESID 510 (K): 2.601 0.068 -1.964 -0.099 2.007 0.255 RESID 511 (C): 3.765 -0.037 3.247 -0.922 13.895 0.139 RESID 512 (N): 2.643 0.007 ----- -0.457 1.438 0.643 RESID 513 (P): ----- -0.075 -2.468 -0.439 -0.459 ----- RESID 514 (N): 3.307 -0.136 1.534 0.276 -1.095 0.147 RESID 515 (L): 4.591 -0.023 -1.877 -0.097 2.840 -0.383 RESID 516 (H): 1.571 -0.191 -0.258 -0.213 -1.462 -0.089 RESID 517 (Y): 3.016 -0.244 -0.631 2.201 1.533 0.756 RESID 518 (W): -3.798 -0.269 -2.323 1.540 -1.593 0.357 RESID 519 (T): -6.503 0.578 0.563 -2.984 1.305 -0.363 RESID 520 (T): 3.950 -0.022 2.285 -0.427 1.014 0.242 RESID 521 (Q): -0.646 -0.078 -0.826 0.137 0.188 0.268 RESID 522 (D): -1.317 0.064 -2.717 -0.363 0.813 -0.502 RESID 523 (E): -2.739 -0.026 -3.119 2.491 2.159 0.058 RESID 524 (G): 0.828 ----- 1.598 1.321 ----- 0.659 RESID 525 (A): -0.534 -0.225 -4.565 1.565 2.809 -0.236 RESID 526 (A): 0.361 0.307 -4.273 0.201 1.439 -0.412 RESID 527 (I): -0.945 -0.198 -2.995 0.365 0.810 -0.141 RESID 528 (G): 0.680 ----- 1.256 0.010 ----- 0.005 RESID 529 (A): 1.081 0.103 -4.877 1.015 1.575 0.513 RESID 530 (A): 0.964 0.315 -3.574 2.153 0.409 0.602 RESID 531 (W): 0.057 0.251 -1.294 0.476 3.761 -0.252 RESID 532 (I): 2.371 -0.961 ----- 5.203 -1.191 -0.472 RESID 533 (P): ----- -0.033 -3.740 -0.322 0.715 ----- RESID 534 (Y): -2.557 0.087 -2.061 0.037 0.756 -0.577 RESID 535 (F): 2.712 -0.419 -2.558 2.292 0.701 0.314 RESID 536 (G): -4.267 ----- ----- 0.053 ----- -0.832 RESID 537 (P): ----- -0.383 -4.417 1.595 1.034 ----- RESID 538 (A): 1.135 -0.556 -4.968 2.349 -1.782 -0.110 RESID 539 (A): 0.542 -0.930 -5.505 1.854 -1.535 0.557 RESID 540 (E): -3.806 -0.422 -5.704 3.335 1.606 -0.541 RESID 541 (G): -1.672 ----- 0.042 0.929 ----- -1.000 RESID 542 (I): -0.473 0.156 -3.409 0.212 0.459 -0.131 RESID 543 (Y): 2.885 0.040 -3.602 0.997 2.961 -0.430 RESID 544 (A): -0.154 0.132 -8.110 0.528 1.345 0.889 RESID 545 (E): -2.673 0.061 -5.673 0.065 -0.087 -0.416 RESID 546 (G): -2.646 ----- 1.313 0.403 ----- -0.254 RESID 547 (L): 6.490 -0.530 -3.301 0.894 -0.262 -0.175 RESID 548 (M): 0.066 -0.311 -3.244 -0.537 -0.635 -0.597 RESID 549 (H): -1.485 -0.053 -0.306 -2.952 -0.515 -0.347 RESID 550 (N): 2.865 -0.122 -1.368 0.834 1.174 -0.350 RESID 551 (Q): 0.809 0.049 -1.779 -0.564 -0.297 0.508 RESID 552 (D): 2.184 -0.293 -2.862 0.722 -2.574 -0.283 RESID 553 (G): 0.236 ----- 0.806 0.755 ----- 0.330 RESID 554 (L): 2.259 0.099 -4.416 -0.560 1.271 0.376 RESID 555 (I): 2.913 0.235 -2.281 0.820 2.519 -0.008 RESID 556 (C): -4.564 0.130 -0.925 -3.880 13.352 -0.632 RESID 557 (G): 2.009 ----- 1.195 0.534 ----- 0.038 RESID 558 (L): 6.691 0.362 -2.195 -0.676 2.564 -0.352 RESID 559 (R): 4.078 0.286 -0.007 -1.563 1.040 0.345 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 48 Average Difference: -0.623 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 59 Average Difference: 0.021 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 48 Average Difference: 2.048 +/- 2.405 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 52 Average Difference: -0.404 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 3.256 ppm Count: 45 Average Difference: -1.254 +/- 3.039 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 48 Average Difference: 0.029 +/- 0.450 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 121.098 -0.410 RESID 508 (Q): HA 4.590 4.590 4.559 0.031 RESID 508 (Q): CA 53.781 53.781 54.353 -0.573 RESID 508 (Q): CB 29.074 29.074 29.369 -0.295 RESID 508 (Q): H 8.558 8.558 8.273 0.285 RESID 509 (P): HA 4.322 4.322 4.517 -0.195 RESID 509 (P): C 173.716 173.716 175.814 -2.098 RESID 509 (P): CA 63.284 63.284 62.777 0.507 RESID 509 (P): CB 32.273 32.273 31.990 0.283 RESID 510 (K): N 121.212 121.212 116.497 4.715 RESID 510 (K): HA 4.205 4.205 4.025 0.180 RESID 510 (K): C 173.988 173.988 175.054 -1.066 RESID 510 (K): CA 56.301 56.301 57.116 -0.815 RESID 510 (K): CB 33.419 33.419 30.786 2.633 RESID 510 (K): H 8.322 8.322 8.173 0.149 RESID 511 (C): N 119.342 119.342 112.522 6.820 RESID 511 (C): HA 4.558 4.558 4.581 -0.023 RESID 511 (C): C 176.901 176.901 172.833 4.068 RESID 511 (C): CA 55.516 55.516 57.624 -2.108 RESID 511 (C): CB 41.836 41.836 27.664 14.172 RESID 511 (C): H 8.269 8.269 8.186 0.083 RESID 512 (N): N 122.311 122.311 119.801 2.510 RESID 512 (N): HA 4.890 4.890 5.221 -0.331 RESID 512 (N): CA 51.259 51.259 51.047 0.212 RESID 512 (N): CB 39.388 39.388 39.547 -0.159 RESID 512 (N): H 8.605 8.605 8.111 0.494 RESID 513 (P): HA 4.295 4.295 4.640 -0.345 RESID 513 (P): C 173.951 173.951 176.322 -2.371 RESID 513 (P): CA 63.657 63.657 61.961 1.696 RESID 513 (P): CB 32.188 32.188 32.621 -0.433 RESID 514 (N): N 117.512 117.512 116.961 0.551 RESID 514 (N): HA 4.539 4.539 4.426 0.113 RESID 514 (N): C 175.348 175.348 175.537 -0.189 RESID 514 (N): CA 53.557 53.557 55.723 -2.166 RESID 514 (N): CB 39.195 39.195 38.674 0.521 RESID 514 (N): H 8.288 8.288 8.579 -0.291 RESID 515 (L): N 121.066 121.066 113.089 7.977 RESID 515 (L): HA 4.157 4.157 4.066 0.091 RESID 515 (L): C 173.686 173.686 175.779 -2.093 RESID 515 (L): CA 55.344 55.344 55.781 -0.437 RESID 515 (L): CB 42.525 42.525 39.716 2.809 RESID 515 (L): H 7.773 7.773 8.324 -0.551 RESID 516 (H): N 117.512 117.512 115.201 2.311 RESID 516 (H): HA 4.438 4.438 4.679 -0.241 RESID 516 (H): C 175.736 175.736 175.978 -0.242 RESID 516 (H): CA 55.806 55.806 56.225 -0.419 RESID 516 (H): CB 28.903 28.903 31.128 -2.225 RESID 516 (H): H 8.109 8.109 8.487 -0.378 RESID 517 (Y): N 120.068 120.068 117.455 2.613 RESID 517 (Y): HA 4.206 4.206 4.319 -0.113 RESID 517 (Y): C 174.847 174.847 175.514 -0.667 RESID 517 (Y): CA 59.252 59.252 56.684 2.567 RESID 517 (Y): CB 39.066 39.066 37.457 1.609 RESID 517 (Y): H 8.070 8.070 7.673 0.397 RESID 518 (W): N 118.503 118.503 122.478 -3.975 RESID 518 (W): HA 4.549 4.549 4.724 -0.175 RESID 518 (W): C 174.443 174.443 176.390 -1.947 RESID 518 (W): CA 57.822 57.822 56.052 1.770 RESID 518 (W): CB 29.912 29.912 31.172 -1.260 RESID 518 (W): H 7.641 7.641 7.191 0.450 RESID 519 (T): N 112.242 112.242 120.103 -7.861 RESID 519 (T): HA 4.340 4.340 3.733 0.607 RESID 519 (T): C 175.579 175.579 174.522 1.057 RESID 519 (T): CA 61.791 61.791 65.374 -3.583 RESID 519 (T): CB 70.049 70.049 68.635 1.415 RESID 519 (T): H 7.887 7.887 8.347 -0.460 RESID 520 (T): N 114.383 114.383 110.321 4.062 RESID 520 (T): HA 4.245 4.245 4.313 -0.068 RESID 520 (T): C 175.402 175.402 172.710 2.692 RESID 520 (T): CA 62.140 62.140 62.761 -0.621 RESID 520 (T): CB 69.994 69.994 69.018 0.976 RESID 520 (T): H 7.936 7.936 7.650 0.286 RESID 521 (Q): N 121.482 121.482 122.031 -0.549 RESID 521 (Q): HA 4.167 4.167 4.215 -0.048 RESID 521 (Q): C 174.280 174.280 175.409 -1.129 RESID 521 (Q): CA 56.569 56.569 56.473 0.096 RESID 521 (Q): CB 29.357 29.357 29.211 0.146 RESID 521 (Q): H 8.238 8.238 7.999 0.239 RESID 522 (D): N 120.331 120.331 119.354 0.977 RESID 522 (D): HA 4.436 4.436 4.351 0.085 RESID 522 (D): C 173.622 173.622 176.434 -2.812 RESID 522 (D): CA 55.067 55.067 54.664 0.403 RESID 522 (D): CB 41.079 41.079 39.600 1.478 RESID 522 (D): H 8.151 8.151 8.697 -0.546 RESID 523 (E): N 120.580 120.580 122.654 -2.074 RESID 523 (E): HA 4.086 4.086 4.117 -0.031 RESID 523 (E): C 173.037 173.037 176.330 -3.293 RESID 523 (E): CA 57.580 57.580 54.968 2.612 RESID 523 (E): CB 29.542 29.542 27.218 2.324 RESID 523 (E): H 8.261 8.261 8.260 0.001 RESID 524 (G): N 108.383 108.383 108.778 -0.395 RESID 524 (G): C 175.981 175.981 174.136 1.845 RESID 524 (G): CA 45.936 45.936 45.135 0.801 RESID 524 (G): H 8.287 8.287 8.009 0.278 RESID 525 (A): N 122.951 122.951 123.612 -0.661 RESID 525 (A): HA 4.150 4.150 4.350 -0.200 RESID 525 (A): C 172.507 172.507 177.319 -4.812 RESID 525 (A): CA 53.068 53.068 51.250 1.818 RESID 525 (A): CB 19.406 19.406 16.797 2.609 RESID 525 (A): H 7.846 7.846 7.916 -0.070 RESID 526 (A): N 122.022 122.022 121.857 0.165 RESID 526 (A): HA 4.181 4.181 3.876 0.305 RESID 526 (A): C 172.070 172.070 176.350 -4.280 RESID 526 (A): CA 53.158 53.158 52.986 0.173 RESID 526 (A): CB 19.271 19.271 17.883 1.389 RESID 526 (A): H 8.014 8.014 8.379 -0.365 RESID 527 (I): N 118.520 118.520 119.502 -0.982 RESID 527 (I): HA 3.887 3.887 4.058 -0.171 RESID 527 (I): C 173.664 173.664 176.645 -2.981 RESID 527 (I): CA 62.221 62.221 61.841 0.380 RESID 527 (I): CB 38.735 38.735 37.841 0.894 RESID 527 (I): H 7.907 7.907 8.020 -0.113 RESID 528 (G): N 109.901 109.901 108.862 1.039 RESID 528 (G): C 175.853 175.853 174.610 1.243 RESID 528 (G): CA 46.143 46.143 46.139 0.005 RESID 528 (G): H 8.251 8.251 8.321 -0.070 RESID 529 (A): N 122.244 122.244 121.440 0.804 RESID 529 (A): HA 3.997 3.997 3.874 0.123 RESID 529 (A): C 171.603 171.603 176.495 -4.892 RESID 529 (A): CA 54.036 54.036 53.014 1.022 RESID 529 (A): CB 19.173 19.173 17.689 1.484 RESID 529 (A): H 7.968 7.968 7.636 0.332 RESID 530 (A): N 119.150 119.150 118.129 1.021 RESID 530 (A): HA 4.055 4.055 3.728 0.327 RESID 530 (A): C 172.413 172.413 175.964 -3.551 RESID 530 (A): CA 53.591 53.591 51.413 2.178 RESID 530 (A): CB 19.102 19.102 18.665 0.437 RESID 530 (A): H 8.161 8.161 7.527 0.634 RESID 531 (W): N 115.703 115.703 115.651 0.052 RESID 531 (W): HA 4.525 4.525 4.229 0.296 RESID 531 (W): C 173.708 173.708 174.898 -1.190 RESID 531 (W): CA 57.449 57.449 56.936 0.513 RESID 531 (W): CB 30.079 30.079 26.318 3.761 RESID 531 (W): H 7.758 7.758 7.990 -0.232 RESID 532 (I): N 120.648 120.648 118.131 2.517 RESID 532 (I): HA 3.814 3.814 4.414 -0.600 RESID 532 (I): CA 63.978 63.978 58.493 5.485 RESID 532 (I): CB 37.291 37.291 38.353 -1.062 RESID 532 (I): H 7.515 7.515 7.887 -0.372 RESID 533 (P): HA 4.199 4.199 4.230 -0.031 RESID 533 (P): C 173.380 173.380 177.343 -3.963 RESID 533 (P): CA 64.877 64.877 64.665 0.212 RESID 533 (P): CB 31.795 31.795 30.875 0.920 RESID 534 (Y): N 114.701 114.701 117.250 -2.549 RESID 534 (Y): HA 4.127 4.127 4.210 -0.083 RESID 534 (Y): C 174.356 174.356 177.154 -2.798 RESID 534 (Y): CA 60.153 60.153 60.451 -0.298 RESID 534 (Y): CB 38.665 38.665 38.014 0.652 RESID 534 (Y): H 7.558 7.558 7.888 -0.330 RESID 535 (F): N 116.978 116.978 112.393 4.585 RESID 535 (F): HA 4.381 4.381 4.961 -0.580 RESID 535 (F): C 174.160 174.160 176.100 -1.940 RESID 535 (F): CA 59.095 59.095 55.772 3.323 RESID 535 (F): CB 40.607 40.607 38.947 1.660 RESID 535 (F): H 8.003 8.003 6.881 1.122 RESID 536 (G): N 107.091 107.091 111.932 -4.841 RESID 536 (G): CA 47.335 47.335 46.420 0.915 RESID 536 (G): H 8.130 8.130 8.740 -0.610 RESID 537 (P): HA 4.244 4.244 4.732 -0.488 RESID 537 (P): C 171.319 171.319 175.646 -4.327 RESID 537 (P): CA 65.023 65.023 63.217 1.806 RESID 537 (P): CB 31.842 31.842 31.190 0.652 RESID 538 (A): N 120.335 120.335 117.552 2.783 RESID 538 (A): HA 4.104 4.104 4.566 -0.462 RESID 538 (A): C 171.431 171.431 176.207 -4.776 RESID 538 (A): CA 54.534 54.534 52.184 2.349 RESID 538 (A): CB 18.866 18.866 20.835 -1.970 RESID 538 (A): H 7.913 7.913 7.853 0.060 RESID 539 (A): N 120.016 120.016 119.354 0.662 RESID 539 (A): HA 3.916 3.916 4.761 -0.845 RESID 539 (A): C 171.593 171.593 177.016 -5.423 RESID 539 (A): CA 54.669 54.669 52.761 1.908 RESID 539 (A): CB 18.929 18.929 20.350 -1.421 RESID 539 (A): H 8.105 8.105 7.499 0.606 RESID 540 (E): N 116.288 116.288 120.845 -4.557 RESID 540 (E): HA 3.922 3.922 4.351 -0.429 RESID 540 (E): C 171.649 171.649 177.013 -5.364 RESID 540 (E): CA 59.055 59.055 56.322 2.733 RESID 540 (E): CB 29.335 29.335 27.778 1.557 RESID 540 (E): H 8.081 8.081 8.521 -0.440 RESID 541 (G): N 107.262 107.262 109.053 -1.791 RESID 541 (G): C 174.868 174.868 175.153 -0.285 RESID 541 (G): CA 46.506 46.506 45.792 0.714 RESID 541 (G): H 8.063 8.063 9.110 -1.047 RESID 542 (I): N 120.614 120.614 121.984 -1.370 RESID 542 (I): HA 3.760 3.760 3.548 0.212 RESID 542 (I): C 173.000 173.000 176.278 -3.278 RESID 542 (I): CA 64.103 64.103 64.317 -0.214 RESID 542 (I): CB 38.394 38.394 37.727 0.667 RESID 542 (I): H 7.843 7.843 8.148 -0.305 RESID 543 (Y): N 120.210 120.210 117.497 2.713 RESID 543 (Y): HA 4.178 4.178 4.097 0.081 RESID 543 (Y): C 173.268 173.268 176.886 -3.618 RESID 543 (Y): CA 60.547 60.547 59.300 1.247 RESID 543 (Y): CB 38.923 38.923 35.878 3.045 RESID 543 (Y): H 8.027 8.027 8.512 -0.485 RESID 544 (A): N 121.025 121.025 121.078 -0.053 RESID 544 (A): HA 3.953 3.953 3.628 0.325 RESID 544 (A): C 171.072 171.072 179.165 -8.093 RESID 544 (A): CA 54.440 54.440 53.767 0.673 RESID 544 (A): CB 19.028 19.028 17.667 1.361 RESID 544 (A): H 8.079 8.079 7.053 1.026 RESID 545 (E): N 116.132 116.132 118.779 -2.647 RESID 545 (E): HA 4.096 4.096 4.013 0.083 RESID 545 (E): C 172.525 172.525 178.165 -5.640 RESID 545 (E): CA 57.355 57.355 57.241 0.114 RESID 545 (E): CB 29.517 29.517 29.544 -0.027 RESID 545 (E): H 7.880 7.880 8.344 -0.464 RESID 546 (G): N 107.283 107.283 109.957 -2.674 RESID 546 (G): C 175.638 175.638 174.123 1.515 RESID 546 (G): CA 46.241 46.241 45.828 0.413 RESID 546 (G): H 8.028 8.028 8.176 -0.148 RESID 547 (L): N 119.944 119.944 114.422 5.522 RESID 547 (L): HA 4.127 4.127 4.612 -0.485 RESID 547 (L): C 172.747 172.747 176.207 -3.460 RESID 547 (L): CA 56.418 56.418 55.561 0.857 RESID 547 (L): CB 42.717 42.717 43.199 -0.482 RESID 547 (L): H 7.865 7.865 8.396 -0.531 RESID 548 (M): N 115.796 115.796 115.387 0.409 RESID 548 (M): HA 4.231 4.231 4.556 -0.325 RESID 548 (M): C 173.854 173.854 177.113 -3.259 RESID 548 (M): CA 55.914 55.914 57.022 -1.108 RESID 548 (M): CB 32.474 32.474 34.254 -1.780 RESID 548 (M): H 7.958 7.958 8.870 -0.912 RESID 549 (H): N 116.928 116.928 119.616 -2.688 RESID 549 (H): HA 4.572 4.572 4.513 0.059 RESID 549 (H): C 175.817 175.817 176.011 -0.194 RESID 549 (H): CA 55.746 55.746 57.994 -2.248 RESID 549 (H): CB 28.918 28.918 29.327 -0.409 RESID 549 (H): H 8.059 8.059 8.364 -0.305 RESID 550 (N): N 118.413 118.413 115.354 3.059 RESID 550 (N): HA 4.554 4.554 4.644 -0.090 RESID 550 (N): C 174.738 174.738 175.802 -1.064 RESID 550 (N): CA 53.874 53.874 52.861 1.013 RESID 550 (N): CB 38.883 38.883 37.834 1.049 RESID 550 (N): H 8.222 8.222 8.403 -0.181 RESID 551 (Q): N 119.844 119.844 119.045 0.799 RESID 551 (Q): HA 4.217 4.217 4.107 0.110 RESID 551 (Q): C 173.745 173.745 175.728 -1.983 RESID 551 (Q): CA 56.477 56.477 56.587 -0.110 RESID 551 (Q): CB 29.046 29.046 29.067 -0.021 RESID 551 (Q): H 8.336 8.336 7.712 0.624 RESID 552 (D): N 119.497 119.497 117.038 2.459 RESID 552 (D): HA 4.434 4.434 4.743 -0.309 RESID 552 (D): C 173.446 173.446 176.738 -3.292 RESID 552 (D): CA 55.146 55.146 54.333 0.813 RESID 552 (D): CB 41.174 41.174 43.140 -1.966 RESID 552 (D): H 8.192 8.192 8.477 -0.285 RESID 553 (G): N 107.920 107.920 107.669 0.251 RESID 553 (G): C 175.627 175.627 174.770 0.857 RESID 553 (G): CA 45.791 45.791 44.993 0.798 RESID 553 (G): H 8.114 8.114 7.876 0.238 RESID 554 (L): N 121.436 121.436 117.803 3.633 RESID 554 (L): HA 4.150 4.150 4.085 0.065 RESID 554 (L): C 172.742 172.742 177.566 -4.824 RESID 554 (L): CA 56.520 56.520 56.607 -0.087 RESID 554 (L): CB 42.857 42.857 41.473 1.384 RESID 554 (L): H 8.055 8.055 7.724 0.331 RESID 555 (I): N 117.147 117.147 115.515 1.632 RESID 555 (I): HA 3.947 3.947 3.964 -0.017 RESID 555 (I): C 174.354 174.354 176.638 -2.284 RESID 555 (I): CA 62.214 62.214 62.078 0.136 RESID 555 (I): CB 38.447 38.447 36.020 2.427 RESID 555 (I): H 7.946 7.946 7.799 0.147 RESID 556 (C): N 119.354 119.354 125.524 -6.170 RESID 556 (C): HA 4.439 4.439 4.357 0.082 RESID 556 (C): C 174.864 174.864 175.993 -1.129 RESID 556 (C): CA 55.915 55.915 60.349 -4.434 RESID 556 (C): CB 40.902 40.902 28.058 12.844 RESID 556 (C): H 8.193 8.193 9.227 -1.034 RESID 557 (G): N 108.370 108.370 107.832 0.538 RESID 557 (G): C 176.365 176.365 173.926 2.439 RESID 557 (G): CA 45.923 45.923 45.564 0.359 RESID 557 (G): H 8.112 8.112 8.407 -0.295 RESID 558 (L): N 120.302 120.302 116.011 4.291 RESID 558 (L): HA 4.209 4.209 4.514 -0.305 RESID 558 (L): C 173.387 173.387 174.909 -1.522 RESID 558 (L): CA 55.568 55.568 54.249 1.319 RESID 558 (L): CB 42.943 42.943 42.007 0.936 RESID 558 (L): H 7.816 7.816 7.577 0.239 RESID 559 (R): N 119.826 119.826 117.208 2.618 RESID 559 (R): HA 4.246 4.246 3.951 0.295 RESID 559 (R): C 175.047 175.047 174.373 0.674 RESID 559 (R): CA 55.858 55.858 57.009 -1.151 RESID 559 (R): CB 30.806 30.806 28.718 2.088 RESID 559 (R): H 7.996 7.996 8.194 -0.198 N HA C CA CB H RESID 509 (P): ----- -0.195 -2.098 0.507 0.283 ----- RESID 510 (K): 4.715 0.180 -1.066 -0.815 2.633 0.149 RESID 511 (C): 6.820 -0.023 4.068 -2.108 14.172 0.083 RESID 512 (N): 2.510 -0.331 ----- 0.212 -0.159 0.494 RESID 513 (P): ----- -0.345 -2.371 1.696 -0.433 ----- RESID 514 (N): 0.551 0.113 -0.189 -2.166 0.521 -0.291 RESID 515 (L): 7.977 0.091 -2.093 -0.437 2.809 -0.551 RESID 516 (H): 2.311 -0.241 -0.242 -0.419 -2.225 -0.378 RESID 517 (Y): 2.613 -0.113 -0.667 2.567 1.609 0.397 RESID 518 (W): -3.975 -0.175 -1.947 1.770 -1.260 0.450 RESID 519 (T): -7.861 0.607 1.057 -3.583 1.415 -0.460 RESID 520 (T): 4.062 -0.068 2.692 -0.621 0.976 0.286 RESID 521 (Q): -0.549 -0.048 -1.129 0.096 0.146 0.239 RESID 522 (D): 0.977 0.085 -2.812 0.403 1.478 -0.546 RESID 523 (E): -2.074 -0.031 -3.293 2.612 2.324 0.001 RESID 524 (G): -0.395 ----- 1.845 0.801 ----- 0.278 RESID 525 (A): -0.661 -0.200 -4.812 1.818 2.609 -0.070 RESID 526 (A): 0.165 0.305 -4.280 0.173 1.389 -0.365 RESID 527 (I): -0.982 -0.171 -2.981 0.380 0.894 -0.113 RESID 528 (G): 1.039 ----- 1.243 0.005 ----- -0.070 RESID 529 (A): 0.804 0.123 -4.892 1.022 1.484 0.332 RESID 530 (A): 1.021 0.327 -3.551 2.178 0.437 0.634 RESID 531 (W): 0.052 0.296 -1.190 0.513 3.761 -0.232 RESID 532 (I): 2.517 -0.600 ----- 5.485 -1.062 -0.372 RESID 533 (P): ----- -0.031 -3.963 0.212 0.920 ----- RESID 534 (Y): -2.549 -0.083 -2.798 -0.298 0.652 -0.330 RESID 535 (F): 4.585 -0.580 -1.940 3.323 1.660 1.122 RESID 536 (G): -4.841 ----- ----- 0.915 ----- -0.610 RESID 537 (P): ----- -0.488 -4.327 1.806 0.652 ----- RESID 538 (A): 2.783 -0.462 -4.776 2.349 -1.970 0.060 RESID 539 (A): 0.662 -0.845 -5.423 1.908 -1.421 0.606 RESID 540 (E): -4.557 -0.429 -5.364 2.733 1.557 -0.440 RESID 541 (G): -1.791 ----- -0.285 0.714 ----- -1.047 RESID 542 (I): -1.370 0.212 -3.278 -0.214 0.667 -0.305 RESID 543 (Y): 2.713 0.081 -3.618 1.247 3.045 -0.485 RESID 544 (A): -0.053 0.325 -8.093 0.673 1.361 1.026 RESID 545 (E): -2.647 0.083 -5.640 0.114 -0.027 -0.464 RESID 546 (G): -2.674 ----- 1.515 0.413 ----- -0.148 RESID 547 (L): 5.522 -0.485 -3.460 0.857 -0.482 -0.531 RESID 548 (M): 0.409 -0.325 -3.259 -1.108 -1.780 -0.912 RESID 549 (H): -2.688 0.059 -0.194 -2.248 -0.409 -0.305 RESID 550 (N): 3.059 -0.090 -1.064 1.013 1.049 -0.181 RESID 551 (Q): 0.799 0.110 -1.983 -0.110 -0.021 0.624 RESID 552 (D): 2.459 -0.309 -3.292 0.813 -1.966 -0.285 RESID 553 (G): 0.251 ----- 0.857 0.798 ----- 0.238 RESID 554 (L): 3.633 0.065 -4.824 -0.087 1.384 0.331 RESID 555 (I): 1.632 -0.017 -2.284 0.136 2.427 0.147 RESID 556 (C): -6.170 0.082 -1.129 -4.434 12.844 -1.034 RESID 557 (G): 0.538 ----- 2.439 0.359 ----- -0.295 RESID 558 (L): 4.291 -0.305 -1.522 1.319 0.936 0.239 RESID 559 (R): 2.618 0.295 0.674 -1.151 2.088 -0.198 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 48 Average Difference: -0.580 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 59 Average Difference: 0.031 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 3.183 ppm Count: 48 Average Difference: 1.995 +/- 2.507 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 52 Average Difference: -0.453 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 3.246 ppm Count: 45 Average Difference: -1.259 +/- 3.025 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 48 Average Difference: 0.062 +/- 0.480 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 117.651 3.037 RESID 508 (Q): HA 4.590 4.590 4.794 -0.204 RESID 508 (Q): CA 53.781 53.781 53.537 0.244 RESID 508 (Q): CB 29.074 29.074 29.882 -0.808 RESID 508 (Q): H 8.558 8.558 8.365 0.193 RESID 509 (P): HA 4.322 4.322 4.510 -0.188 RESID 509 (P): C 173.716 173.716 175.791 -2.075 RESID 509 (P): CA 63.284 63.284 62.861 0.423 RESID 509 (P): CB 32.273 32.273 31.610 0.663 RESID 510 (K): N 121.212 121.212 117.679 3.533 RESID 510 (K): HA 4.205 4.205 4.149 0.056 RESID 510 (K): C 173.988 173.988 175.900 -1.912 RESID 510 (K): CA 56.301 56.301 56.473 -0.172 RESID 510 (K): CB 33.419 33.419 30.713 2.706 RESID 510 (K): H 8.322 8.322 8.121 0.201 RESID 511 (C): N 119.342 119.342 114.449 4.893 RESID 511 (C): HA 4.558 4.558 4.646 -0.088 RESID 511 (C): C 176.901 176.901 173.622 3.279 RESID 511 (C): CA 55.516 55.516 56.046 -0.530 RESID 511 (C): CB 41.836 41.836 27.108 14.728 RESID 511 (C): H 8.269 8.269 8.081 0.188 RESID 512 (N): N 122.311 122.311 118.742 3.569 RESID 512 (N): HA 4.890 4.890 5.042 -0.152 RESID 512 (N): CA 51.259 51.259 51.216 0.043 RESID 512 (N): CB 39.388 39.388 38.915 0.473 RESID 512 (N): H 8.605 8.605 7.801 0.804 RESID 513 (P): HA 4.295 4.295 4.377 -0.082 RESID 513 (P): C 173.951 173.951 176.370 -2.419 RESID 513 (P): CA 63.657 63.657 64.191 -0.534 RESID 513 (P): CB 32.188 32.188 32.362 -0.174 RESID 514 (N): N 117.512 117.512 113.386 4.126 RESID 514 (N): HA 4.539 4.539 4.801 -0.262 RESID 514 (N): C 175.348 175.348 174.206 1.142 RESID 514 (N): CA 53.557 53.557 53.251 0.306 RESID 514 (N): CB 39.195 39.195 41.374 -2.179 RESID 514 (N): H 8.288 8.288 8.145 0.143 RESID 515 (L): N 121.066 121.066 117.376 3.690 RESID 515 (L): HA 4.157 4.157 3.820 0.337 RESID 515 (L): C 173.686 173.686 175.434 -1.748 RESID 515 (L): CA 55.344 55.344 55.560 -0.216 RESID 515 (L): CB 42.525 42.525 39.998 2.527 RESID 515 (L): H 7.773 7.773 8.331 -0.558 RESID 516 (H): N 117.512 117.512 116.887 0.625 RESID 516 (H): HA 4.438 4.438 4.464 -0.026 RESID 516 (H): C 175.736 175.736 175.545 0.191 RESID 516 (H): CA 55.806 55.806 56.708 -0.902 RESID 516 (H): CB 28.903 28.903 30.511 -1.608 RESID 516 (H): H 8.109 8.109 8.516 -0.407 RESID 517 (Y): N 120.068 120.068 114.307 5.761 RESID 517 (Y): HA 4.206 4.206 4.437 -0.231 RESID 517 (Y): C 174.847 174.847 175.240 -0.393 RESID 517 (Y): CA 59.252 59.252 57.111 2.141 RESID 517 (Y): CB 39.066 39.066 37.240 1.826 RESID 517 (Y): H 8.070 8.070 7.549 0.521 RESID 518 (W): N 118.503 118.503 121.111 -2.608 RESID 518 (W): HA 4.549 4.549 4.888 -0.339 RESID 518 (W): C 174.443 174.443 176.379 -1.936 RESID 518 (W): CA 57.822 57.822 56.542 1.280 RESID 518 (W): CB 29.912 29.912 31.297 -1.385 RESID 518 (W): H 7.641 7.641 7.149 0.492 RESID 519 (T): N 112.242 112.242 111.045 1.197 RESID 519 (T): HA 4.340 4.340 4.497 -0.157 RESID 519 (T): C 175.579 175.579 175.125 0.454 RESID 519 (T): CA 61.791 61.791 62.761 -0.970 RESID 519 (T): CB 70.049 70.049 69.874 0.175 RESID 519 (T): H 7.887 7.887 8.208 -0.321 RESID 520 (T): N 114.383 114.383 114.947 -0.564 RESID 520 (T): HA 4.245 4.245 4.332 -0.087 RESID 520 (T): C 175.402 175.402 173.243 2.159 RESID 520 (T): CA 62.140 62.140 63.374 -1.234 RESID 520 (T): CB 69.994 69.994 69.120 0.874 RESID 520 (T): H 7.936 7.936 8.173 -0.237 RESID 521 (Q): N 121.482 121.482 122.051 -0.569 RESID 521 (Q): HA 4.167 4.167 4.284 -0.117 RESID 521 (Q): C 174.280 174.280 175.189 -0.909 RESID 521 (Q): CA 56.569 56.569 56.710 -0.141 RESID 521 (Q): CB 29.357 29.357 29.839 -0.482 RESID 521 (Q): H 8.238 8.238 8.156 0.082 RESID 522 (D): N 120.331 120.331 122.174 -1.843 RESID 522 (D): HA 4.436 4.436 4.323 0.113 RESID 522 (D): C 173.622 173.622 176.668 -3.046 RESID 522 (D): CA 55.067 55.067 55.150 -0.083 RESID 522 (D): CB 41.079 41.079 39.878 1.201 RESID 522 (D): H 8.151 8.151 8.690 -0.539 RESID 523 (E): N 120.580 120.580 123.672 -3.092 RESID 523 (E): HA 4.086 4.086 3.759 0.327 RESID 523 (E): C 173.037 173.037 176.324 -3.287 RESID 523 (E): CA 57.580 57.580 54.758 2.822 RESID 523 (E): CB 29.542 29.542 26.740 2.802 RESID 523 (E): H 8.261 8.261 8.120 0.141 RESID 524 (G): N 108.383 108.383 107.914 0.469 RESID 524 (G): C 175.981 175.981 174.229 1.752 RESID 524 (G): CA 45.936 45.936 45.057 0.879 RESID 524 (G): H 8.287 8.287 8.233 0.054 RESID 525 (A): N 122.951 122.951 123.786 -0.835 RESID 525 (A): HA 4.150 4.150 4.128 0.022 RESID 525 (A): C 172.507 172.507 177.275 -4.768 RESID 525 (A): CA 53.068 53.068 51.288 1.780 RESID 525 (A): CB 19.406 19.406 16.541 2.865 RESID 525 (A): H 7.846 7.846 8.054 -0.208 RESID 526 (A): N 122.022 122.022 121.837 0.185 RESID 526 (A): HA 4.181 4.181 3.864 0.317 RESID 526 (A): C 172.070 172.070 176.368 -4.298 RESID 526 (A): CA 53.158 53.158 53.013 0.145 RESID 526 (A): CB 19.271 19.271 17.910 1.361 RESID 526 (A): H 8.014 8.014 8.358 -0.344 RESID 527 (I): N 118.520 118.520 119.148 -0.628 RESID 527 (I): HA 3.887 3.887 3.996 -0.109 RESID 527 (I): C 173.664 173.664 176.167 -2.503 RESID 527 (I): CA 62.221 62.221 62.124 0.097 RESID 527 (I): CB 38.735 38.735 38.220 0.515 RESID 527 (I): H 7.907 7.907 7.889 0.018 RESID 528 (G): N 109.901 109.901 109.438 0.463 RESID 528 (G): C 175.853 175.853 174.842 1.011 RESID 528 (G): CA 46.143 46.143 45.950 0.193 RESID 528 (G): H 8.251 8.251 8.548 -0.297 RESID 529 (A): N 122.244 122.244 121.240 1.004 RESID 529 (A): HA 3.997 3.997 3.876 0.121 RESID 529 (A): C 171.603 171.603 176.485 -4.882 RESID 529 (A): CA 54.036 54.036 53.005 1.031 RESID 529 (A): CB 19.173 19.173 17.687 1.486 RESID 529 (A): H 7.968 7.968 7.540 0.428 RESID 530 (A): N 119.150 119.150 118.125 1.025 RESID 530 (A): HA 4.055 4.055 3.721 0.334 RESID 530 (A): C 172.413 172.413 175.980 -3.567 RESID 530 (A): CA 53.591 53.591 51.403 2.188 RESID 530 (A): CB 19.102 19.102 18.707 0.395 RESID 530 (A): H 8.161 8.161 7.504 0.657 RESID 531 (W): N 115.703 115.703 115.608 0.095 RESID 531 (W): HA 4.525 4.525 4.231 0.294 RESID 531 (W): C 173.708 173.708 174.937 -1.229 RESID 531 (W): CA 57.449 57.449 56.950 0.499 RESID 531 (W): CB 30.079 30.079 26.293 3.786 RESID 531 (W): H 7.758 7.758 8.015 -0.257 RESID 532 (I): N 120.648 120.648 118.171 2.477 RESID 532 (I): HA 3.814 3.814 4.414 -0.600 RESID 532 (I): CA 63.978 63.978 58.504 5.474 RESID 532 (I): CB 37.291 37.291 38.380 -1.089 RESID 532 (I): H 7.515 7.515 7.896 -0.381 RESID 533 (P): HA 4.199 4.199 4.238 -0.039 RESID 533 (P): C 173.380 173.380 177.339 -3.959 RESID 533 (P): CA 64.877 64.877 64.652 0.225 RESID 533 (P): CB 31.795 31.795 30.883 0.912 RESID 534 (Y): N 114.701 114.701 117.703 -3.002 RESID 534 (Y): HA 4.127 4.127 4.228 -0.101 RESID 534 (Y): C 174.356 174.356 176.826 -2.470 RESID 534 (Y): CA 60.153 60.153 60.392 -0.239 RESID 534 (Y): CB 38.665 38.665 38.076 0.589 RESID 534 (Y): H 7.558 7.558 8.008 -0.450 RESID 535 (F): N 116.978 116.978 112.563 4.415 RESID 535 (F): HA 4.381 4.381 5.001 -0.620 RESID 535 (F): C 174.160 174.160 176.292 -2.132 RESID 535 (F): CA 59.095 59.095 55.592 3.503 RESID 535 (F): CB 40.607 40.607 38.882 1.725 RESID 535 (F): H 8.003 8.003 6.934 1.069 RESID 536 (G): N 107.091 107.091 112.245 -5.154 RESID 536 (G): CA 47.335 47.335 46.692 0.643 RESID 536 (G): H 8.130 8.130 8.775 -0.645 RESID 537 (P): HA 4.244 4.244 4.505 -0.261 RESID 537 (P): C 171.319 171.319 175.913 -4.594 RESID 537 (P): CA 65.023 65.023 63.343 1.680 RESID 537 (P): CB 31.842 31.842 30.784 1.058 RESID 538 (A): N 120.335 120.335 119.856 0.479 RESID 538 (A): HA 4.104 4.104 4.660 -0.556 RESID 538 (A): C 171.431 171.431 176.149 -4.718 RESID 538 (A): CA 54.534 54.534 52.117 2.417 RESID 538 (A): CB 18.866 18.866 20.831 -1.965 RESID 538 (A): H 7.913 7.913 8.171 -0.258 RESID 539 (A): N 120.016 120.016 119.521 0.495 RESID 539 (A): HA 3.916 3.916 4.815 -0.899 RESID 539 (A): C 171.593 171.593 176.947 -5.354 RESID 539 (A): CA 54.669 54.669 52.837 1.832 RESID 539 (A): CB 18.929 18.929 20.395 -1.466 RESID 539 (A): H 8.105 8.105 7.538 0.567 RESID 540 (E): N 116.288 116.288 121.036 -4.748 RESID 540 (E): HA 3.922 3.922 4.381 -0.459 RESID 540 (E): C 171.649 171.649 177.127 -5.478 RESID 540 (E): CA 59.055 59.055 55.901 3.154 RESID 540 (E): CB 29.335 29.335 27.369 1.966 RESID 540 (E): H 8.081 8.081 8.493 -0.412 RESID 541 (G): N 107.262 107.262 109.550 -2.288 RESID 541 (G): C 174.868 174.868 174.695 0.173 RESID 541 (G): CA 46.506 46.506 45.613 0.893 RESID 541 (G): H 8.063 8.063 9.087 -1.024 RESID 542 (I): N 120.614 120.614 119.636 0.978 RESID 542 (I): HA 3.760 3.760 3.719 0.041 RESID 542 (I): C 173.000 173.000 176.649 -3.649 RESID 542 (I): CA 64.103 64.103 63.248 0.855 RESID 542 (I): CB 38.394 38.394 38.146 0.248 RESID 542 (I): H 7.843 7.843 7.918 -0.075 RESID 543 (Y): N 120.210 120.210 117.850 2.360 RESID 543 (Y): HA 4.178 4.178 4.149 0.029 RESID 543 (Y): C 173.268 173.268 176.960 -3.692 RESID 543 (Y): CA 60.547 60.547 59.595 0.952 RESID 543 (Y): CB 38.923 38.923 36.034 2.889 RESID 543 (Y): H 8.027 8.027 8.369 -0.342 RESID 544 (A): N 121.025 121.025 121.239 -0.214 RESID 544 (A): HA 3.953 3.953 3.910 0.043 RESID 544 (A): C 171.072 171.072 179.248 -8.176 RESID 544 (A): CA 54.440 54.440 54.043 0.397 RESID 544 (A): CB 19.028 19.028 17.692 1.337 RESID 544 (A): H 8.079 8.079 7.516 0.563 RESID 545 (E): N 116.132 116.132 119.255 -3.123 RESID 545 (E): HA 4.096 4.096 4.035 0.061 RESID 545 (E): C 172.525 172.525 178.437 -5.912 RESID 545 (E): CA 57.355 57.355 57.681 -0.326 RESID 545 (E): CB 29.517 29.517 29.846 -0.329 RESID 545 (E): H 7.880 7.880 8.203 -0.323 RESID 546 (G): N 107.283 107.283 108.346 -1.063 RESID 546 (G): C 175.638 175.638 174.396 1.242 RESID 546 (G): CA 46.241 46.241 46.564 -0.323 RESID 546 (G): H 8.028 8.028 8.390 -0.362 RESID 547 (L): N 119.944 119.944 112.293 7.651 RESID 547 (L): HA 4.127 4.127 4.895 -0.768 RESID 547 (L): C 172.747 172.747 176.123 -3.376 RESID 547 (L): CA 56.418 56.418 55.486 0.932 RESID 547 (L): CB 42.717 42.717 43.706 -0.989 RESID 547 (L): H 7.865 7.865 8.108 -0.243 RESID 548 (M): N 115.796 115.796 115.911 -0.115 RESID 548 (M): HA 4.231 4.231 4.632 -0.401 RESID 548 (M): C 173.854 173.854 176.590 -2.736 RESID 548 (M): CA 55.914 55.914 56.311 -0.397 RESID 548 (M): CB 32.474 32.474 32.780 -0.306 RESID 548 (M): H 7.958 7.958 8.363 -0.405 RESID 549 (H): N 116.928 116.928 119.395 -2.467 RESID 549 (H): HA 4.572 4.572 4.445 0.127 RESID 549 (H): C 175.817 175.817 175.909 -0.092 RESID 549 (H): CA 55.746 55.746 59.268 -3.522 RESID 549 (H): CB 28.918 28.918 29.502 -0.584 RESID 549 (H): H 8.059 8.059 8.768 -0.709 RESID 550 (N): N 118.413 118.413 116.115 2.298 RESID 550 (N): HA 4.554 4.554 4.691 -0.137 RESID 550 (N): C 174.738 174.738 175.770 -1.032 RESID 550 (N): CA 53.874 53.874 53.112 0.762 RESID 550 (N): CB 38.883 38.883 37.855 1.028 RESID 550 (N): H 8.222 8.222 8.884 -0.662 RESID 551 (Q): N 119.844 119.844 119.789 0.055 RESID 551 (Q): HA 4.217 4.217 4.107 0.110 RESID 551 (Q): C 173.745 173.745 175.836 -2.091 RESID 551 (Q): CA 56.477 56.477 56.503 -0.026 RESID 551 (Q): CB 29.046 29.046 29.161 -0.115 RESID 551 (Q): H 8.336 8.336 7.779 0.557 RESID 552 (D): N 119.497 119.497 119.592 -0.095 RESID 552 (D): HA 4.434 4.434 4.555 -0.121 RESID 552 (D): C 173.446 173.446 175.963 -2.517 RESID 552 (D): CA 55.146 55.146 54.859 0.287 RESID 552 (D): CB 41.174 41.174 42.325 -1.151 RESID 552 (D): H 8.192 8.192 8.461 -0.269 RESID 553 (G): N 107.920 107.920 106.942 0.978 RESID 553 (G): C 175.627 175.627 175.276 0.351 RESID 553 (G): CA 45.791 45.791 44.995 0.796 RESID 553 (G): H 8.114 8.114 7.842 0.272 RESID 554 (L): N 121.436 121.436 118.468 2.968 RESID 554 (L): HA 4.150 4.150 4.065 0.085 RESID 554 (L): C 172.742 172.742 176.835 -4.093 RESID 554 (L): CA 56.520 56.520 56.976 -0.456 RESID 554 (L): CB 42.857 42.857 41.907 0.950 RESID 554 (L): H 8.055 8.055 7.766 0.289 RESID 555 (I): N 117.147 117.147 114.534 2.613 RESID 555 (I): HA 3.947 3.947 3.852 0.095 RESID 555 (I): C 174.354 174.354 177.426 -3.072 RESID 555 (I): CA 62.214 62.214 60.443 1.771 RESID 555 (I): CB 38.447 38.447 35.792 2.655 RESID 555 (I): H 7.946 7.946 7.703 0.243 RESID 556 (C): N 119.354 119.354 125.332 -5.978 RESID 556 (C): HA 4.439 4.439 4.270 0.169 RESID 556 (C): C 174.864 174.864 176.141 -1.277 RESID 556 (C): CA 55.915 55.915 60.646 -4.731 RESID 556 (C): CB 40.902 40.902 27.821 13.081 RESID 556 (C): H 8.193 8.193 8.986 -0.793 RESID 557 (G): N 108.370 108.370 107.336 1.034 RESID 557 (G): C 176.365 176.365 174.126 2.239 RESID 557 (G): CA 45.923 45.923 45.578 0.345 RESID 557 (G): H 8.112 8.112 8.437 -0.325 RESID 558 (L): N 120.302 120.302 116.145 4.157 RESID 558 (L): HA 4.209 4.209 4.678 -0.469 RESID 558 (L): C 173.387 173.387 175.336 -1.949 RESID 558 (L): CA 55.568 55.568 54.686 0.882 RESID 558 (L): CB 42.943 42.943 42.014 0.929 RESID 558 (L): H 7.816 7.816 7.629 0.187 RESID 559 (R): N 119.826 119.826 117.049 2.777 RESID 559 (R): HA 4.246 4.246 4.013 0.233 RESID 559 (R): C 175.047 175.047 174.373 0.674 RESID 559 (R): CA 55.858 55.858 56.921 -1.063 RESID 559 (R): CB 30.806 30.806 29.432 1.374 RESID 559 (R): H 7.996 7.996 7.837 0.159 N HA C CA CB H RESID 509 (P): ----- -0.188 -2.075 0.423 0.663 ----- RESID 510 (K): 3.533 0.056 -1.912 -0.172 2.706 0.201 RESID 511 (C): 4.893 -0.088 3.279 -0.530 14.728 0.188 RESID 512 (N): 3.569 -0.152 ----- 0.043 0.473 0.804 RESID 513 (P): ----- -0.082 -2.419 -0.534 -0.174 ----- RESID 514 (N): 4.126 -0.262 1.142 0.306 -2.179 0.143 RESID 515 (L): 3.690 0.337 -1.748 -0.216 2.527 -0.558 RESID 516 (H): 0.625 -0.026 0.191 -0.902 -1.608 -0.407 RESID 517 (Y): 5.761 -0.231 -0.393 2.141 1.826 0.521 RESID 518 (W): -2.608 -0.339 -1.936 1.280 -1.385 0.492 RESID 519 (T): 1.197 -0.157 0.454 -0.970 0.175 -0.321 RESID 520 (T): -0.564 -0.087 2.159 -1.234 0.874 -0.237 RESID 521 (Q): -0.569 -0.117 -0.909 -0.141 -0.482 0.082 RESID 522 (D): -1.843 0.113 -3.046 -0.083 1.201 -0.539 RESID 523 (E): -3.092 0.327 -3.287 2.822 2.802 0.141 RESID 524 (G): 0.469 ----- 1.752 0.879 ----- 0.054 RESID 525 (A): -0.835 0.022 -4.768 1.780 2.865 -0.208 RESID 526 (A): 0.185 0.317 -4.298 0.145 1.361 -0.344 RESID 527 (I): -0.628 -0.109 -2.503 0.097 0.515 0.018 RESID 528 (G): 0.463 ----- 1.011 0.193 ----- -0.297 RESID 529 (A): 1.004 0.121 -4.882 1.031 1.486 0.428 RESID 530 (A): 1.025 0.334 -3.567 2.188 0.395 0.657 RESID 531 (W): 0.095 0.294 -1.229 0.499 3.786 -0.257 RESID 532 (I): 2.477 -0.600 ----- 5.474 -1.089 -0.381 RESID 533 (P): ----- -0.039 -3.959 0.225 0.912 ----- RESID 534 (Y): -3.002 -0.101 -2.470 -0.239 0.589 -0.450 RESID 535 (F): 4.415 -0.620 -2.132 3.503 1.725 1.069 RESID 536 (G): -5.154 ----- ----- 0.643 ----- -0.645 RESID 537 (P): ----- -0.261 -4.594 1.680 1.058 ----- RESID 538 (A): 0.479 -0.556 -4.718 2.417 -1.965 -0.258 RESID 539 (A): 0.495 -0.899 -5.354 1.832 -1.466 0.567 RESID 540 (E): -4.748 -0.459 -5.478 3.154 1.966 -0.412 RESID 541 (G): -2.288 ----- 0.173 0.893 ----- -1.024 RESID 542 (I): 0.978 0.041 -3.649 0.855 0.248 -0.075 RESID 543 (Y): 2.360 0.029 -3.692 0.952 2.889 -0.342 RESID 544 (A): -0.214 0.043 -8.176 0.397 1.337 0.563 RESID 545 (E): -3.123 0.061 -5.912 -0.326 -0.329 -0.323 RESID 546 (G): -1.063 ----- 1.242 -0.323 ----- -0.362 RESID 547 (L): 7.651 -0.768 -3.376 0.932 -0.989 -0.243 RESID 548 (M): -0.115 -0.401 -2.736 -0.397 -0.306 -0.405 RESID 549 (H): -2.467 0.127 -0.092 -3.522 -0.584 -0.709 RESID 550 (N): 2.298 -0.137 -1.032 0.762 1.028 -0.662 RESID 551 (Q): 0.055 0.110 -2.091 -0.026 -0.115 0.557 RESID 552 (D): -0.095 -0.121 -2.517 0.287 -1.151 -0.269 RESID 553 (G): 0.978 ----- 0.351 0.796 ----- 0.272 RESID 554 (L): 2.968 0.085 -4.093 -0.456 0.950 0.289 RESID 555 (I): 2.613 0.095 -3.072 1.771 2.655 0.243 RESID 556 (C): -5.978 0.169 -1.277 -4.731 13.081 -0.793 RESID 557 (G): 1.034 ----- 2.239 0.345 ----- -0.325 RESID 558 (L): 4.157 -0.469 -1.949 0.882 0.929 0.187 RESID 559 (R): 2.777 0.233 0.674 -1.063 1.374 0.159 DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 48 Average Difference: -0.646 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 59 Average Difference: 0.033 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 3.145 ppm Count: 48 Average Difference: 2.014 +/- 2.441 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 52 Average Difference: -0.500 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 45 Average Difference: -1.211 +/- 3.119 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 48 Average Difference: 0.063 +/- 0.455 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 123.303 -2.615 RESID 508 (Q): HA 4.590 4.590 4.552 0.038 RESID 508 (Q): CA 53.781 53.781 53.808 -0.027 RESID 508 (Q): CB 29.074 29.074 29.024 0.050 RESID 508 (Q): H 8.558 8.558 8.380 0.178 RESID 509 (P): HA 4.322 4.322 4.534 -0.212 RESID 509 (P): C 173.716 173.716 175.787 -2.071 RESID 509 (P): CA 63.284 63.284 62.427 0.857 RESID 509 (P): CB 32.273 32.273 31.895 0.378 RESID 510 (K): N 121.212 121.212 117.600 3.612 RESID 510 (K): HA 4.205 4.205 3.928 0.277 RESID 510 (K): C 173.988 173.988 175.322 -1.334 RESID 510 (K): CA 56.301 56.301 57.277 -0.976 RESID 510 (K): CB 33.419 33.419 30.121 3.298 RESID 510 (K): H 8.322 8.322 8.496 -0.174 RESID 511 (C): N 119.342 119.342 115.010 4.332 RESID 511 (C): HA 4.558 4.558 4.753 -0.195 RESID 511 (C): C 176.901 176.901 173.837 3.064 RESID 511 (C): CA 55.516 55.516 55.810 -0.294 RESID 511 (C): CB 41.836 41.836 27.796 14.040 RESID 511 (C): H 8.269 8.269 8.399 -0.130 RESID 512 (N): N 122.311 122.311 120.523 1.788 RESID 512 (N): HA 4.890 4.890 5.105 -0.215 RESID 512 (N): CA 51.259 51.259 50.991 0.268 RESID 512 (N): CB 39.388 39.388 39.321 0.067 RESID 512 (N): H 8.605 8.605 8.046 0.559 RESID 513 (P): HA 4.295 4.295 4.516 -0.221 RESID 513 (P): C 173.951 173.951 176.032 -2.081 RESID 513 (P): CA 63.657 63.657 63.838 -0.181 RESID 513 (P): CB 32.188 32.188 32.276 -0.089 RESID 514 (N): N 117.512 117.512 114.706 2.806 RESID 514 (N): HA 4.539 4.539 4.683 -0.144 RESID 514 (N): C 175.348 175.348 174.352 0.996 RESID 514 (N): CA 53.557 53.557 52.997 0.560 RESID 514 (N): CB 39.195 39.195 39.818 -0.623 RESID 514 (N): H 8.288 8.288 8.106 0.182 RESID 515 (L): N 121.066 121.066 116.876 4.190 RESID 515 (L): HA 4.157 4.157 4.308 -0.151 RESID 515 (L): C 173.686 173.686 175.680 -1.994 RESID 515 (L): CA 55.344 55.344 55.929 -0.585 RESID 515 (L): CB 42.525 42.525 39.890 2.635 RESID 515 (L): H 7.773 7.773 8.307 -0.534 RESID 516 (H): N 117.512 117.512 115.898 1.614 RESID 516 (H): HA 4.438 4.438 4.649 -0.211 RESID 516 (H): C 175.736 175.736 175.399 0.337 RESID 516 (H): CA 55.806 55.806 55.435 0.371 RESID 516 (H): CB 28.903 28.903 30.757 -1.854 RESID 516 (H): H 8.109 8.109 8.264 -0.155 RESID 517 (Y): N 120.068 120.068 117.017 3.051 RESID 517 (Y): HA 4.206 4.206 3.972 0.234 RESID 517 (Y): C 174.847 174.847 175.324 -0.477 RESID 517 (Y): CA 59.252 59.252 58.154 1.098 RESID 517 (Y): CB 39.066 39.066 37.012 2.054 RESID 517 (Y): H 8.070 8.070 7.606 0.464 RESID 518 (W): N 118.503 118.503 119.291 -0.788 RESID 518 (W): HA 4.549 4.549 4.639 -0.090 RESID 518 (W): C 174.443 174.443 175.947 -1.504 RESID 518 (W): CA 57.822 57.822 56.608 1.214 RESID 518 (W): CB 29.912 29.912 31.144 -1.232 RESID 518 (W): H 7.641 7.641 7.194 0.447 RESID 519 (T): N 112.242 112.242 111.276 0.966 RESID 519 (T): HA 4.340 4.340 4.432 -0.092 RESID 519 (T): C 175.579 175.579 173.974 1.605 RESID 519 (T): CA 61.791 61.791 62.723 -0.932 RESID 519 (T): CB 70.049 70.049 69.080 0.969 RESID 519 (T): H 7.887 7.887 7.726 0.161 RESID 520 (T): N 114.383 114.383 114.521 -0.138 RESID 520 (T): HA 4.245 4.245 4.467 -0.222 RESID 520 (T): C 175.402 175.402 173.197 2.205 RESID 520 (T): CA 62.140 62.140 62.904 -0.764 RESID 520 (T): CB 69.994 69.994 69.484 0.510 RESID 520 (T): H 7.936 7.936 7.808 0.128 RESID 521 (Q): N 121.482 121.482 121.458 0.024 RESID 521 (Q): HA 4.167 4.167 4.423 -0.256 RESID 521 (Q): C 174.280 174.280 175.521 -1.241 RESID 521 (Q): CA 56.569 56.569 55.902 0.667 RESID 521 (Q): CB 29.357 29.357 29.185 0.172 RESID 521 (Q): H 8.238 8.238 8.160 0.078 RESID 522 (D): N 120.331 120.331 119.186 1.145 RESID 522 (D): HA 4.436 4.436 4.362 0.074 RESID 522 (D): C 173.622 173.622 176.699 -3.077 RESID 522 (D): CA 55.067 55.067 55.921 -0.854 RESID 522 (D): CB 41.079 41.079 40.758 0.321 RESID 522 (D): H 8.151 8.151 8.707 -0.556 RESID 523 (E): N 120.580 120.580 115.297 5.283 RESID 523 (E): HA 4.086 4.086 3.745 0.341 RESID 523 (E): C 173.037 173.037 175.769 -2.732 RESID 523 (E): CA 57.580 57.580 57.150 0.430 RESID 523 (E): CB 29.542 29.542 26.578 2.964 RESID 523 (E): H 8.261 8.261 7.882 0.379 RESID 524 (G): N 108.383 108.383 101.463 6.920 RESID 524 (G): C 175.981 175.981 174.534 1.447 RESID 524 (G): CA 45.936 45.936 44.440 1.496 RESID 524 (G): H 8.287 8.287 8.269 0.018 RESID 525 (A): N 122.951 122.951 124.646 -1.695 RESID 525 (A): HA 4.150 4.150 4.275 -0.125 RESID 525 (A): C 172.507 172.507 177.203 -4.696 RESID 525 (A): CA 53.068 53.068 51.127 1.941 RESID 525 (A): CB 19.406 19.406 16.912 2.494 RESID 525 (A): H 7.846 7.846 7.673 0.173 RESID 526 (A): N 122.022 122.022 121.706 0.316 RESID 526 (A): HA 4.181 4.181 3.883 0.298 RESID 526 (A): C 172.070 172.070 176.342 -4.272 RESID 526 (A): CA 53.158 53.158 53.043 0.115 RESID 526 (A): CB 19.271 19.271 17.871 1.400 RESID 526 (A): H 8.014 8.014 8.366 -0.352 RESID 527 (I): N 118.520 118.520 119.469 -0.949 RESID 527 (I): HA 3.887 3.887 4.057 -0.170 RESID 527 (I): C 173.664 173.664 176.661 -2.997 RESID 527 (I): CA 62.221 62.221 61.871 0.350 RESID 527 (I): CB 38.735 38.735 37.841 0.894 RESID 527 (I): H 7.907 7.907 7.980 -0.073 RESID 528 (G): N 109.901 109.901 108.998 0.903 RESID 528 (G): C 175.853 175.853 174.597 1.256 RESID 528 (G): CA 46.143 46.143 46.115 0.028 RESID 528 (G): H 8.251 8.251 8.290 -0.039 RESID 529 (A): N 122.244 122.244 121.313 0.931 RESID 529 (A): HA 3.997 3.997 3.866 0.131 RESID 529 (A): C 171.603 171.603 176.481 -4.878 RESID 529 (A): CA 54.036 54.036 53.007 1.029 RESID 529 (A): CB 19.173 19.173 17.662 1.512 RESID 529 (A): H 7.968 7.968 7.559 0.409 RESID 530 (A): N 119.150 119.150 118.122 1.028 RESID 530 (A): HA 4.055 4.055 3.715 0.340 RESID 530 (A): C 172.413 172.413 175.937 -3.524 RESID 530 (A): CA 53.591 53.591 51.397 2.194 RESID 530 (A): CB 19.102 19.102 18.657 0.445 RESID 530 (A): H 8.161 8.161 7.517 0.644 RESID 531 (W): N 115.703 115.703 115.622 0.081 RESID 531 (W): HA 4.525 4.525 4.240 0.285 RESID 531 (W): C 173.708 173.708 174.899 -1.191 RESID 531 (W): CA 57.449 57.449 56.940 0.509 RESID 531 (W): CB 30.079 30.079 26.312 3.767 RESID 531 (W): H 7.758 7.758 7.982 -0.224 RESID 532 (I): N 120.648 120.648 118.115 2.533 RESID 532 (I): HA 3.814 3.814 4.385 -0.571 RESID 532 (I): CA 63.978 63.978 58.443 5.535 RESID 532 (I): CB 37.291 37.291 38.251 -0.960 RESID 532 (I): H 7.515 7.515 7.876 -0.361 RESID 533 (P): HA 4.199 4.199 4.243 -0.044 RESID 533 (P): C 173.380 173.380 177.333 -3.953 RESID 533 (P): CA 64.877 64.877 64.696 0.181 RESID 533 (P): CB 31.795 31.795 30.897 0.898 RESID 534 (Y): N 114.701 114.701 116.936 -2.235 RESID 534 (Y): HA 4.127 4.127 4.333 -0.206 RESID 534 (Y): C 174.356 174.356 177.382 -3.026 RESID 534 (Y): CA 60.153 60.153 60.600 -0.447 RESID 534 (Y): CB 38.665 38.665 38.409 0.256 RESID 534 (Y): H 7.558 7.558 7.978 -0.420 RESID 535 (F): N 116.978 116.978 112.497 4.481 RESID 535 (F): HA 4.381 4.381 4.989 -0.608 RESID 535 (F): C 174.160 174.160 176.225 -2.065 RESID 535 (F): CA 59.095 59.095 55.606 3.489 RESID 535 (F): CB 40.607 40.607 38.826 1.781 RESID 535 (F): H 8.003 8.003 7.077 0.926 RESID 536 (G): N 107.091 107.091 112.019 -4.928 RESID 536 (G): CA 47.335 47.335 46.508 0.827 RESID 536 (G): H 8.130 8.130 8.715 -0.585 RESID 537 (P): HA 4.244 4.244 4.725 -0.481 RESID 537 (P): C 171.319 171.319 175.897 -4.578 RESID 537 (P): CA 65.023 65.023 63.389 1.634 RESID 537 (P): CB 31.842 31.842 31.033 0.809 RESID 538 (A): N 120.335 120.335 118.703 1.632 RESID 538 (A): HA 4.104 4.104 4.599 -0.495 RESID 538 (A): C 171.431 171.431 176.318 -4.887 RESID 538 (A): CA 54.534 54.534 52.224 2.309 RESID 538 (A): CB 18.866 18.866 20.567 -1.702 RESID 538 (A): H 7.913 7.913 7.963 -0.050 RESID 539 (A): N 120.016 120.016 119.319 0.697 RESID 539 (A): HA 3.916 3.916 4.764 -0.848 RESID 539 (A): C 171.593 171.593 177.115 -5.522 RESID 539 (A): CA 54.669 54.669 52.741 1.928 RESID 539 (A): CB 18.929 18.929 20.455 -1.526 RESID 539 (A): H 8.105 8.105 7.515 0.590 RESID 540 (E): N 116.288 116.288 120.841 -4.553 RESID 540 (E): HA 3.922 3.922 4.404 -0.482 RESID 540 (E): C 171.649 171.649 177.026 -5.377 RESID 540 (E): CA 59.055 59.055 56.272 2.783 RESID 540 (E): CB 29.335 29.335 27.763 1.572 RESID 540 (E): H 8.081 8.081 8.579 -0.498 RESID 541 (G): N 107.262 107.262 109.110 -1.848 RESID 541 (G): C 174.868 174.868 175.006 -0.138 RESID 541 (G): CA 46.506 46.506 45.703 0.803 RESID 541 (G): H 8.063 8.063 9.173 -1.110 RESID 542 (I): N 120.614 120.614 121.787 -1.173 RESID 542 (I): HA 3.760 3.760 3.548 0.212 RESID 542 (I): C 173.000 173.000 176.162 -3.162 RESID 542 (I): CA 64.103 64.103 64.019 0.084 RESID 542 (I): CB 38.394 38.394 37.750 0.644 RESID 542 (I): H 7.843 7.843 8.158 -0.315 RESID 543 (Y): N 120.210 120.210 117.162 3.048 RESID 543 (Y): HA 4.178 4.178 4.147 0.031 RESID 543 (Y): C 173.268 173.268 177.014 -3.746 RESID 543 (Y): CA 60.547 60.547 59.110 1.437 RESID 543 (Y): CB 38.923 38.923 35.779 3.144 RESID 543 (Y): H 8.027 8.027 8.397 -0.370 RESID 544 (A): N 121.025 121.025 121.346 -0.321 RESID 544 (A): HA 3.953 3.953 3.738 0.215 RESID 544 (A): C 171.072 171.072 179.289 -8.217 RESID 544 (A): CA 54.440 54.440 53.998 0.442 RESID 544 (A): CB 19.028 19.028 17.720 1.308 RESID 544 (A): H 8.079 8.079 7.072 1.007 RESID 545 (E): N 116.132 116.132 118.731 -2.599 RESID 545 (E): HA 4.096 4.096 4.028 0.068 RESID 545 (E): C 172.525 172.525 178.189 -5.664 RESID 545 (E): CA 57.355 57.355 57.259 0.096 RESID 545 (E): CB 29.517 29.517 29.585 -0.068 RESID 545 (E): H 7.880 7.880 8.264 -0.384 RESID 546 (G): N 107.283 107.283 109.965 -2.682 RESID 546 (G): C 175.638 175.638 174.234 1.404 RESID 546 (G): CA 46.241 46.241 45.902 0.339 RESID 546 (G): H 8.028 8.028 8.180 -0.152 RESID 547 (L): N 119.944 119.944 115.872 4.072 RESID 547 (L): HA 4.127 4.127 4.684 -0.557 RESID 547 (L): C 172.747 172.747 176.399 -3.652 RESID 547 (L): CA 56.418 56.418 55.522 0.896 RESID 547 (L): CB 42.717 42.717 43.024 -0.307 RESID 547 (L): H 7.865 7.865 8.725 -0.860 RESID 548 (M): N 115.796 115.796 111.839 3.957 RESID 548 (M): HA 4.231 4.231 4.676 -0.445 RESID 548 (M): C 173.854 173.854 176.687 -2.833 RESID 548 (M): CA 55.914 55.914 56.861 -0.947 RESID 548 (M): CB 32.474 32.474 33.431 -0.957 RESID 548 (M): H 7.958 7.958 9.132 -1.174 RESID 549 (H): N 116.928 116.928 119.635 -2.707 RESID 549 (H): HA 4.572 4.572 4.443 0.129 RESID 549 (H): C 175.817 175.817 175.813 0.004 RESID 549 (H): CA 55.746 55.746 58.832 -3.086 RESID 549 (H): CB 28.918 28.918 29.463 -0.545 RESID 549 (H): H 8.059 8.059 8.373 -0.314 RESID 550 (N): N 118.413 118.413 115.288 3.125 RESID 550 (N): HA 4.554 4.554 4.587 -0.033 RESID 550 (N): C 174.738 174.738 175.842 -1.104 RESID 550 (N): CA 53.874 53.874 53.321 0.554 RESID 550 (N): CB 38.883 38.883 38.132 0.751 RESID 550 (N): H 8.222 8.222 7.982 0.240 RESID 551 (Q): N 119.844 119.844 120.003 -0.159 RESID 551 (Q): HA 4.217 4.217 4.184 0.033 RESID 551 (Q): C 173.745 173.745 175.257 -1.512 RESID 551 (Q): CA 56.477 56.477 57.074 -0.597 RESID 551 (Q): CB 29.046 29.046 29.289 -0.243 RESID 551 (Q): H 8.336 8.336 7.725 0.611 RESID 552 (D): N 119.497 119.497 118.603 0.894 RESID 552 (D): HA 4.434 4.434 4.702 -0.268 RESID 552 (D): C 173.446 173.446 176.668 -3.222 RESID 552 (D): CA 55.146 55.146 54.271 0.875 RESID 552 (D): CB 41.174 41.174 42.763 -1.589 RESID 552 (D): H 8.192 8.192 8.517 -0.325 RESID 553 (G): N 107.920 107.920 107.626 0.294 RESID 553 (G): C 175.627 175.627 174.514 1.113 RESID 553 (G): CA 45.791 45.791 45.102 0.689 RESID 553 (G): H 8.114 8.114 7.929 0.185 RESID 554 (L): N 121.436 121.436 118.819 2.617 RESID 554 (L): HA 4.150 4.150 4.012 0.138 RESID 554 (L): C 172.742 172.742 177.106 -4.364 RESID 554 (L): CA 56.520 56.520 57.202 -0.682 RESID 554 (L): CB 42.857 42.857 41.590 1.267 RESID 554 (L): H 8.055 8.055 7.697 0.358 RESID 555 (I): N 117.147 117.147 114.699 2.448 RESID 555 (I): HA 3.947 3.947 3.943 0.004 RESID 555 (I): C 174.354 174.354 177.270 -2.916 RESID 555 (I): CA 62.214 62.214 61.147 1.067 RESID 555 (I): CB 38.447 38.447 35.783 2.663 RESID 555 (I): H 7.946 7.946 7.812 0.134 RESID 556 (C): N 119.354 119.354 124.676 -5.322 RESID 556 (C): HA 4.439 4.439 4.316 0.123 RESID 556 (C): C 174.864 174.864 176.360 -1.496 RESID 556 (C): CA 55.915 55.915 59.994 -4.079 RESID 556 (C): CB 40.902 40.902 27.750 13.152 RESID 556 (C): H 8.193 8.193 9.068 -0.875 RESID 557 (G): N 108.370 108.370 107.526 0.844 RESID 557 (G): C 176.365 176.365 174.401 1.964 RESID 557 (G): CA 45.923 45.923 46.365 -0.443 RESID 557 (G): H 8.112 8.112 8.506 -0.394 RESID 558 (L): N 120.302 120.302 113.996 6.306 RESID 558 (L): HA 4.209 4.209 4.596 -0.387 RESID 558 (L): C 173.387 173.387 174.908 -1.521 RESID 558 (L): CA 55.568 55.568 55.197 0.371 RESID 558 (L): CB 42.943 42.943 43.479 -0.536 RESID 558 (L): H 7.816 7.816 7.901 -0.085 RESID 559 (R): N 119.826 119.826 116.813 3.013 RESID 559 (R): HA 4.246 4.246 4.347 -0.101 RESID 559 (R): C 175.047 175.047 173.953 1.094 RESID 559 (R): CA 55.858 55.858 55.899 -0.041 RESID 559 (R): CB 30.806 30.806 29.720 1.086 RESID 559 (R): H 7.996 7.996 7.904 0.092 N HA C CA CB H RESID 509 (P): ----- -0.212 -2.071 0.857 0.378 ----- RESID 510 (K): 3.612 0.277 -1.334 -0.976 3.298 -0.174 RESID 511 (C): 4.332 -0.195 3.064 -0.294 14.040 -0.130 RESID 512 (N): 1.788 -0.215 ----- 0.268 0.067 0.559 RESID 513 (P): ----- -0.221 -2.081 -0.181 -0.089 ----- RESID 514 (N): 2.806 -0.144 0.996 0.560 -0.623 0.182 RESID 515 (L): 4.190 -0.151 -1.994 -0.585 2.635 -0.534 RESID 516 (H): 1.614 -0.211 0.337 0.371 -1.854 -0.155 RESID 517 (Y): 3.051 0.234 -0.477 1.098 2.054 0.464 RESID 518 (W): -0.788 -0.090 -1.504 1.214 -1.232 0.447 RESID 519 (T): 0.966 -0.092 1.605 -0.932 0.969 0.161 RESID 520 (T): -0.138 -0.222 2.205 -0.764 0.510 0.128 RESID 521 (Q): 0.024 -0.256 -1.241 0.667 0.172 0.078 RESID 522 (D): 1.145 0.074 -3.077 -0.854 0.321 -0.556 RESID 523 (E): 5.283 0.341 -2.732 0.430 2.964 0.379 RESID 524 (G): 6.920 ----- 1.447 1.496 ----- 0.018 RESID 525 (A): -1.695 -0.125 -4.696 1.941 2.494 0.173 RESID 526 (A): 0.316 0.298 -4.272 0.115 1.400 -0.352 RESID 527 (I): -0.949 -0.170 -2.997 0.350 0.894 -0.073 RESID 528 (G): 0.903 ----- 1.256 0.028 ----- -0.039 RESID 529 (A): 0.931 0.131 -4.878 1.029 1.512 0.409 RESID 530 (A): 1.028 0.340 -3.524 2.194 0.445 0.644 RESID 531 (W): 0.081 0.285 -1.191 0.509 3.767 -0.224 RESID 532 (I): 2.533 -0.571 ----- 5.535 -0.960 -0.361 RESID 533 (P): ----- -0.044 -3.953 0.181 0.898 ----- RESID 534 (Y): -2.235 -0.206 -3.026 -0.447 0.256 -0.420 RESID 535 (F): 4.481 -0.608 -2.065 3.489 1.781 0.926 RESID 536 (G): -4.928 ----- ----- 0.827 ----- -0.585 RESID 537 (P): ----- -0.481 -4.578 1.634 0.809 ----- RESID 538 (A): 1.632 -0.495 -4.887 2.309 -1.702 -0.050 RESID 539 (A): 0.697 -0.848 -5.522 1.928 -1.526 0.590 RESID 540 (E): -4.553 -0.482 -5.377 2.783 1.572 -0.498 RESID 541 (G): -1.848 ----- -0.138 0.803 ----- -1.110 RESID 542 (I): -1.173 0.212 -3.162 0.084 0.644 -0.315 RESID 543 (Y): 3.048 0.031 -3.746 1.437 3.144 -0.370 RESID 544 (A): -0.321 0.215 -8.217 0.442 1.308 1.007 RESID 545 (E): -2.599 0.068 -5.664 0.096 -0.068 -0.384 RESID 546 (G): -2.682 ----- 1.404 0.339 ----- -0.152 RESID 547 (L): 4.072 -0.557 -3.652 0.896 -0.307 -0.860 RESID 548 (M): 3.957 -0.445 -2.833 -0.947 -0.957 -1.174 RESID 549 (H): -2.707 0.129 0.004 -3.086 -0.545 -0.314 RESID 550 (N): 3.125 -0.033 -1.104 0.554 0.751 0.240 RESID 551 (Q): -0.159 0.033 -1.512 -0.597 -0.243 0.611 RESID 552 (D): 0.894 -0.268 -3.222 0.875 -1.589 -0.325 RESID 553 (G): 0.294 ----- 1.113 0.689 ----- 0.185 RESID 554 (L): 2.617 0.138 -4.364 -0.682 1.267 0.358 RESID 555 (I): 2.448 0.004 -2.916 1.067 2.663 0.134 RESID 556 (C): -5.322 0.123 -1.496 -4.079 13.152 -0.875 RESID 557 (G): 0.844 ----- 1.964 -0.443 ----- -0.394 RESID 558 (L): 6.306 -0.387 -1.521 0.371 -0.536 -0.085 RESID 559 (R): 3.013 -0.101 1.094 -0.041 1.086 0.092 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 48 Average Difference: -0.922 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 59 Average Difference: 0.045 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 3.150 ppm Count: 48 Average Difference: 1.969 +/- 2.485 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 52 Average Difference: -0.472 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 45 Average Difference: -1.224 +/- 3.038 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 48 Average Difference: 0.053 +/- 0.482 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 120.766 -0.078 RESID 508 (Q): HA 4.590 4.590 4.657 -0.067 RESID 508 (Q): CA 53.781 53.781 53.581 0.200 RESID 508 (Q): CB 29.074 29.074 29.215 -0.141 RESID 508 (Q): H 8.558 8.558 8.234 0.324 RESID 509 (P): HA 4.322 4.322 4.424 -0.102 RESID 509 (P): C 173.716 173.716 176.086 -2.370 RESID 509 (P): CA 63.284 63.284 62.568 0.716 RESID 509 (P): CB 32.273 32.273 31.931 0.342 RESID 510 (K): N 121.212 121.212 117.624 3.588 RESID 510 (K): HA 4.205 4.205 4.069 0.136 RESID 510 (K): C 173.988 173.988 175.420 -1.432 RESID 510 (K): CA 56.301 56.301 57.299 -0.998 RESID 510 (K): CB 33.419 33.419 30.354 3.065 RESID 510 (K): H 8.322 8.322 8.199 0.123 RESID 511 (C): N 119.342 119.342 113.679 5.663 RESID 511 (C): HA 4.558 4.558 4.529 0.029 RESID 511 (C): C 176.901 176.901 173.756 3.145 RESID 511 (C): CA 55.516 55.516 57.232 -1.716 RESID 511 (C): CB 41.836 41.836 27.268 14.568 RESID 511 (C): H 8.269 8.269 8.196 0.073 RESID 512 (N): N 122.311 122.311 120.690 1.621 RESID 512 (N): HA 4.890 4.890 5.063 -0.173 RESID 512 (N): CA 51.259 51.259 51.372 -0.113 RESID 512 (N): CB 39.388 39.388 38.563 0.825 RESID 512 (N): H 8.605 8.605 8.090 0.515 RESID 513 (P): HA 4.295 4.295 4.400 -0.105 RESID 513 (P): C 173.951 173.951 176.312 -2.361 RESID 513 (P): CA 63.657 63.657 64.180 -0.523 RESID 513 (P): CB 32.188 32.188 32.345 -0.157 RESID 514 (N): N 117.512 117.512 114.447 3.065 RESID 514 (N): HA 4.539 4.539 4.784 -0.245 RESID 514 (N): C 175.348 175.348 174.400 0.948 RESID 514 (N): CA 53.557 53.557 52.849 0.708 RESID 514 (N): CB 39.195 39.195 41.075 -1.880 RESID 514 (N): H 8.288 8.288 8.326 -0.038 RESID 515 (L): N 121.066 121.066 115.575 5.491 RESID 515 (L): HA 4.157 4.157 3.879 0.278 RESID 515 (L): C 173.686 173.686 175.349 -1.663 RESID 515 (L): CA 55.344 55.344 55.733 -0.389 RESID 515 (L): CB 42.525 42.525 39.837 2.688 RESID 515 (L): H 7.773 7.773 8.450 -0.677 RESID 516 (H): N 117.512 117.512 116.595 0.917 RESID 516 (H): HA 4.438 4.438 4.590 -0.152 RESID 516 (H): C 175.736 175.736 175.590 0.146 RESID 516 (H): CA 55.806 55.806 56.636 -0.830 RESID 516 (H): CB 28.903 28.903 30.297 -1.394 RESID 516 (H): H 8.109 8.109 8.575 -0.466 RESID 517 (Y): N 120.068 120.068 116.596 3.472 RESID 517 (Y): HA 4.206 4.206 4.562 -0.356 RESID 517 (Y): C 174.847 174.847 175.125 -0.278 RESID 517 (Y): CA 59.252 59.252 57.042 2.210 RESID 517 (Y): CB 39.066 39.066 37.974 1.092 RESID 517 (Y): H 8.070 8.070 7.514 0.556 RESID 518 (W): N 118.503 118.503 122.416 -3.913 RESID 518 (W): HA 4.549 4.549 4.750 -0.201 RESID 518 (W): C 174.443 174.443 176.444 -2.001 RESID 518 (W): CA 57.822 57.822 56.045 1.777 RESID 518 (W): CB 29.912 29.912 31.457 -1.545 RESID 518 (W): H 7.641 7.641 7.220 0.421 RESID 519 (T): N 112.242 112.242 119.500 -7.258 RESID 519 (T): HA 4.340 4.340 3.791 0.549 RESID 519 (T): C 175.579 175.579 174.568 1.011 RESID 519 (T): CA 61.791 61.791 65.421 -3.630 RESID 519 (T): CB 70.049 70.049 68.765 1.284 RESID 519 (T): H 7.887 7.887 8.283 -0.396 RESID 520 (T): N 114.383 114.383 109.361 5.022 RESID 520 (T): HA 4.245 4.245 4.297 -0.052 RESID 520 (T): C 175.402 175.402 172.694 2.708 RESID 520 (T): CA 62.140 62.140 62.764 -0.624 RESID 520 (T): CB 69.994 69.994 69.237 0.756 RESID 520 (T): H 7.936 7.936 7.535 0.401 RESID 521 (Q): N 121.482 121.482 121.987 -0.505 RESID 521 (Q): HA 4.167 4.167 4.196 -0.029 RESID 521 (Q): C 174.280 174.280 175.321 -1.041 RESID 521 (Q): CA 56.569 56.569 56.682 -0.113 RESID 521 (Q): CB 29.357 29.357 29.703 -0.346 RESID 521 (Q): H 8.238 8.238 8.139 0.099 RESID 522 (D): N 120.331 120.331 119.954 0.377 RESID 522 (D): HA 4.436 4.436 4.353 0.083 RESID 522 (D): C 173.622 173.622 176.376 -2.754 RESID 522 (D): CA 55.067 55.067 54.716 0.351 RESID 522 (D): CB 41.079 41.079 39.469 1.610 RESID 522 (D): H 8.151 8.151 8.637 -0.486 RESID 523 (E): N 120.580 120.580 121.907 -1.327 RESID 523 (E): HA 4.086 4.086 4.030 0.056 RESID 523 (E): C 173.037 173.037 175.895 -2.858 RESID 523 (E): CA 57.580 57.580 54.978 2.602 RESID 523 (E): CB 29.542 29.542 27.100 2.442 RESID 523 (E): H 8.261 8.261 8.140 0.121 RESID 524 (G): N 108.383 108.383 107.231 1.152 RESID 524 (G): C 175.981 175.981 174.290 1.691 RESID 524 (G): CA 45.936 45.936 45.016 0.920 RESID 524 (G): H 8.287 8.287 7.689 0.598 RESID 525 (A): N 122.951 122.951 124.257 -1.306 RESID 525 (A): HA 4.150 4.150 4.264 -0.114 RESID 525 (A): C 172.507 172.507 177.688 -5.181 RESID 525 (A): CA 53.068 53.068 51.445 1.623 RESID 525 (A): CB 19.406 19.406 16.833 2.573 RESID 525 (A): H 7.846 7.846 8.028 -0.182 RESID 526 (A): N 122.022 122.022 121.717 0.305 RESID 526 (A): HA 4.181 4.181 3.870 0.311 RESID 526 (A): C 172.070 172.070 176.284 -4.214 RESID 526 (A): CA 53.158 53.158 52.914 0.244 RESID 526 (A): CB 19.271 19.271 17.735 1.536 RESID 526 (A): H 8.014 8.014 8.556 -0.542 RESID 527 (I): N 118.520 118.520 118.552 -0.032 RESID 527 (I): HA 3.887 3.887 4.015 -0.128 RESID 527 (I): C 173.664 173.664 175.843 -2.179 RESID 527 (I): CA 62.221 62.221 62.182 0.039 RESID 527 (I): CB 38.735 38.735 38.403 0.333 RESID 527 (I): H 7.907 7.907 7.904 0.003 RESID 528 (G): N 109.901 109.901 109.695 0.206 RESID 528 (G): C 175.853 175.853 174.837 1.016 RESID 528 (G): CA 46.143 46.143 45.844 0.299 RESID 528 (G): H 8.251 8.251 8.490 -0.239 RESID 529 (A): N 122.244 122.244 121.048 1.196 RESID 529 (A): HA 3.997 3.997 3.883 0.114 RESID 529 (A): C 171.603 171.603 176.458 -4.855 RESID 529 (A): CA 54.036 54.036 53.034 1.002 RESID 529 (A): CB 19.173 19.173 17.564 1.609 RESID 529 (A): H 7.968 7.968 7.395 0.573 RESID 530 (A): N 119.150 119.150 118.155 0.995 RESID 530 (A): HA 4.055 4.055 3.739 0.316 RESID 530 (A): C 172.413 172.413 175.913 -3.500 RESID 530 (A): CA 53.591 53.591 51.415 2.176 RESID 530 (A): CB 19.102 19.102 18.675 0.427 RESID 530 (A): H 8.161 8.161 7.531 0.630 RESID 531 (W): N 115.703 115.703 115.661 0.042 RESID 531 (W): HA 4.525 4.525 4.223 0.302 RESID 531 (W): C 173.708 173.708 174.847 -1.139 RESID 531 (W): CA 57.449 57.449 56.871 0.578 RESID 531 (W): CB 30.079 30.079 26.282 3.797 RESID 531 (W): H 7.758 7.758 7.960 -0.202 RESID 532 (I): N 120.648 120.648 118.154 2.494 RESID 532 (I): HA 3.814 3.814 4.386 -0.572 RESID 532 (I): CA 63.978 63.978 58.487 5.491 RESID 532 (I): CB 37.291 37.291 38.304 -1.013 RESID 532 (I): H 7.515 7.515 7.877 -0.362 RESID 533 (P): HA 4.199 4.199 4.164 0.035 RESID 533 (P): C 173.380 173.380 176.928 -3.548 RESID 533 (P): CA 64.877 64.877 65.109 -0.232 RESID 533 (P): CB 31.795 31.795 31.033 0.762 RESID 534 (Y): N 114.701 114.701 117.352 -2.651 RESID 534 (Y): HA 4.127 4.127 4.200 -0.073 RESID 534 (Y): C 174.356 174.356 176.952 -2.596 RESID 534 (Y): CA 60.153 60.153 59.848 0.305 RESID 534 (Y): CB 38.665 38.665 37.915 0.750 RESID 534 (Y): H 7.558 7.558 7.962 -0.404 RESID 535 (F): N 116.978 116.978 112.614 4.364 RESID 535 (F): HA 4.381 4.381 4.947 -0.566 RESID 535 (F): C 174.160 174.160 176.208 -2.048 RESID 535 (F): CA 59.095 59.095 55.755 3.340 RESID 535 (F): CB 40.607 40.607 38.856 1.751 RESID 535 (F): H 8.003 8.003 6.912 1.091 RESID 536 (G): N 107.091 107.091 112.139 -5.048 RESID 536 (G): CA 47.335 47.335 46.651 0.684 RESID 536 (G): H 8.130 8.130 8.731 -0.601 RESID 537 (P): HA 4.244 4.244 4.358 -0.114 RESID 537 (P): C 171.319 171.319 175.621 -4.302 RESID 537 (P): CA 65.023 65.023 63.474 1.549 RESID 537 (P): CB 31.842 31.842 30.504 1.338 RESID 538 (A): N 120.335 120.335 120.953 -0.618 RESID 538 (A): HA 4.104 4.104 4.709 -0.605 RESID 538 (A): C 171.431 171.431 175.994 -4.563 RESID 538 (A): CA 54.534 54.534 52.399 2.135 RESID 538 (A): CB 18.866 18.866 21.019 -2.153 RESID 538 (A): H 7.913 7.913 8.176 -0.263 RESID 539 (A): N 120.016 120.016 119.264 0.752 RESID 539 (A): HA 3.916 3.916 4.817 -0.901 RESID 539 (A): C 171.593 171.593 176.857 -5.264 RESID 539 (A): CA 54.669 54.669 52.797 1.871 RESID 539 (A): CB 18.929 18.929 20.265 -1.336 RESID 539 (A): H 8.105 8.105 7.503 0.602 RESID 540 (E): N 116.288 116.288 120.900 -4.612 RESID 540 (E): HA 3.922 3.922 4.295 -0.373 RESID 540 (E): C 171.649 171.649 177.078 -5.429 RESID 540 (E): CA 59.055 59.055 56.104 2.951 RESID 540 (E): CB 29.335 29.335 27.366 1.969 RESID 540 (E): H 8.081 8.081 8.432 -0.351 RESID 541 (G): N 107.262 107.262 109.067 -1.805 RESID 541 (G): C 174.868 174.868 174.854 0.014 RESID 541 (G): CA 46.506 46.506 45.772 0.734 RESID 541 (G): H 8.063 8.063 8.979 -0.916 RESID 542 (I): N 120.614 120.614 121.295 -0.681 RESID 542 (I): HA 3.760 3.760 3.762 -0.002 RESID 542 (I): C 173.000 173.000 176.847 -3.847 RESID 542 (I): CA 64.103 64.103 64.058 0.045 RESID 542 (I): CB 38.394 38.394 38.264 0.130 RESID 542 (I): H 7.843 7.843 8.167 -0.324 RESID 543 (Y): N 120.210 120.210 118.325 1.885 RESID 543 (Y): HA 4.178 4.178 4.060 0.118 RESID 543 (Y): C 173.268 173.268 176.733 -3.465 RESID 543 (Y): CA 60.547 60.547 60.111 0.436 RESID 543 (Y): CB 38.923 38.923 36.218 2.704 RESID 543 (Y): H 8.027 8.027 8.668 -0.641 RESID 544 (A): N 121.025 121.025 120.487 0.538 RESID 544 (A): HA 3.953 3.953 3.513 0.440 RESID 544 (A): C 171.072 171.072 179.061 -7.989 RESID 544 (A): CA 54.440 54.440 53.895 0.545 RESID 544 (A): CB 19.028 19.028 17.760 1.268 RESID 544 (A): H 8.079 8.079 7.495 0.584 RESID 545 (E): N 116.132 116.132 118.107 -1.975 RESID 545 (E): HA 4.096 4.096 4.089 0.007 RESID 545 (E): C 172.525 172.525 178.480 -5.955 RESID 545 (E): CA 57.355 57.355 57.395 -0.040 RESID 545 (E): CB 29.517 29.517 30.044 -0.527 RESID 545 (E): H 7.880 7.880 8.099 -0.219 RESID 546 (G): N 107.283 107.283 107.823 -0.540 RESID 546 (G): C 175.638 175.638 174.921 0.717 RESID 546 (G): CA 46.241 46.241 46.579 -0.338 RESID 546 (G): H 8.028 8.028 8.175 -0.147 RESID 547 (L): N 119.944 119.944 113.340 6.604 RESID 547 (L): HA 4.127 4.127 4.514 -0.387 RESID 547 (L): C 172.747 172.747 176.927 -4.180 RESID 547 (L): CA 56.418 56.418 55.648 0.770 RESID 547 (L): CB 42.717 42.717 42.106 0.611 RESID 547 (L): H 7.865 7.865 7.854 0.011 RESID 548 (M): N 115.796 115.796 111.296 4.500 RESID 548 (M): HA 4.231 4.231 4.499 -0.268 RESID 548 (M): C 173.854 173.854 177.157 -3.303 RESID 548 (M): CA 55.914 55.914 57.038 -1.124 RESID 548 (M): CB 32.474 32.474 32.440 0.034 RESID 548 (M): H 7.958 7.958 7.747 0.211 RESID 549 (H): N 116.928 116.928 120.904 -3.976 RESID 549 (H): HA 4.572 4.572 4.572 -0.000 RESID 549 (H): C 175.817 175.817 175.991 -0.174 RESID 549 (H): CA 55.746 55.746 59.172 -3.426 RESID 549 (H): CB 28.918 28.918 29.330 -0.412 RESID 549 (H): H 8.059 8.059 8.802 -0.743 RESID 550 (N): N 118.413 118.413 114.191 4.222 RESID 550 (N): HA 4.554 4.554 4.623 -0.069 RESID 550 (N): C 174.738 174.738 175.739 -1.001 RESID 550 (N): CA 53.874 53.874 53.497 0.377 RESID 550 (N): CB 38.883 38.883 37.217 1.666 RESID 550 (N): H 8.222 8.222 8.649 -0.427 RESID 551 (Q): N 119.844 119.844 119.659 0.185 RESID 551 (Q): HA 4.217 4.217 4.164 0.053 RESID 551 (Q): C 173.745 173.745 175.768 -2.023 RESID 551 (Q): CA 56.477 56.477 56.727 -0.250 RESID 551 (Q): CB 29.046 29.046 29.029 0.017 RESID 551 (Q): H 8.336 8.336 7.549 0.787 RESID 552 (D): N 119.497 119.497 117.613 1.884 RESID 552 (D): HA 4.434 4.434 4.664 -0.230 RESID 552 (D): C 173.446 173.446 176.303 -2.857 RESID 552 (D): CA 55.146 55.146 53.742 1.404 RESID 552 (D): CB 41.174 41.174 42.452 -1.278 RESID 552 (D): H 8.192 8.192 8.501 -0.309 RESID 553 (G): N 107.920 107.920 108.233 -0.313 RESID 553 (G): C 175.627 175.627 175.286 0.341 RESID 553 (G): CA 45.791 45.791 45.021 0.770 RESID 553 (G): H 8.114 8.114 7.833 0.281 RESID 554 (L): N 121.436 121.436 117.612 3.824 RESID 554 (L): HA 4.150 4.150 4.070 0.080 RESID 554 (L): C 172.742 172.742 177.377 -4.635 RESID 554 (L): CA 56.520 56.520 56.333 0.187 RESID 554 (L): CB 42.857 42.857 42.005 0.852 RESID 554 (L): H 8.055 8.055 7.779 0.276 RESID 555 (I): N 117.147 117.147 115.076 2.071 RESID 555 (I): HA 3.947 3.947 3.731 0.216 RESID 555 (I): C 174.354 174.354 176.748 -2.394 RESID 555 (I): CA 62.214 62.214 60.586 1.628 RESID 555 (I): CB 38.447 38.447 35.904 2.543 RESID 555 (I): H 7.946 7.946 7.890 0.056 RESID 556 (C): N 119.354 119.354 124.665 -5.311 RESID 556 (C): HA 4.439 4.439 4.265 0.174 RESID 556 (C): C 174.864 174.864 176.121 -1.257 RESID 556 (C): CA 55.915 55.915 60.713 -4.798 RESID 556 (C): CB 40.902 40.902 27.798 13.104 RESID 556 (C): H 8.193 8.193 8.900 -0.707 RESID 557 (G): N 108.370 108.370 107.152 1.218 RESID 557 (G): C 176.365 176.365 173.988 2.377 RESID 557 (G): CA 45.923 45.923 45.517 0.406 RESID 557 (G): H 8.112 8.112 8.385 -0.273 RESID 558 (L): N 120.302 120.302 116.018 4.284 RESID 558 (L): HA 4.209 4.209 4.492 -0.283 RESID 558 (L): C 173.387 173.387 175.056 -1.669 RESID 558 (L): CA 55.568 55.568 54.894 0.674 RESID 558 (L): CB 42.943 42.943 42.085 0.858 RESID 558 (L): H 7.816 7.816 7.717 0.099 RESID 559 (R): N 119.826 119.826 116.992 2.834 RESID 559 (R): HA 4.246 4.246 4.042 0.204 RESID 559 (R): C 175.047 175.047 175.054 -0.007 RESID 559 (R): CA 55.858 55.858 57.155 -1.297 RESID 559 (R): CB 30.806 30.806 29.280 1.526 RESID 559 (R): H 7.996 7.996 8.214 -0.218 N HA C CA CB H RESID 509 (P): ----- -0.102 -2.370 0.716 0.342 ----- RESID 510 (K): 3.588 0.136 -1.432 -0.998 3.065 0.123 RESID 511 (C): 5.663 0.029 3.145 -1.716 14.568 0.073 RESID 512 (N): 1.621 -0.173 ----- -0.113 0.825 0.515 RESID 513 (P): ----- -0.105 -2.361 -0.523 -0.157 ----- RESID 514 (N): 3.065 -0.245 0.948 0.708 -1.880 -0.038 RESID 515 (L): 5.491 0.278 -1.663 -0.389 2.688 -0.677 RESID 516 (H): 0.917 -0.152 0.146 -0.830 -1.394 -0.466 RESID 517 (Y): 3.472 -0.356 -0.278 2.210 1.092 0.556 RESID 518 (W): -3.913 -0.201 -2.001 1.777 -1.545 0.421 RESID 519 (T): -7.258 0.549 1.011 -3.630 1.284 -0.396 RESID 520 (T): 5.022 -0.052 2.708 -0.624 0.756 0.401 RESID 521 (Q): -0.505 -0.029 -1.041 -0.113 -0.346 0.099 RESID 522 (D): 0.377 0.083 -2.754 0.351 1.610 -0.486 RESID 523 (E): -1.327 0.056 -2.858 2.602 2.442 0.121 RESID 524 (G): 1.152 ----- 1.691 0.920 ----- 0.598 RESID 525 (A): -1.306 -0.114 -5.181 1.623 2.573 -0.182 RESID 526 (A): 0.305 0.311 -4.214 0.244 1.536 -0.542 RESID 527 (I): -0.032 -0.128 -2.179 0.039 0.333 0.003 RESID 528 (G): 0.206 ----- 1.016 0.299 ----- -0.239 RESID 529 (A): 1.196 0.114 -4.855 1.002 1.609 0.573 RESID 530 (A): 0.995 0.316 -3.500 2.176 0.427 0.630 RESID 531 (W): 0.042 0.302 -1.139 0.578 3.797 -0.202 RESID 532 (I): 2.494 -0.572 ----- 5.491 -1.013 -0.362 RESID 533 (P): ----- 0.035 -3.548 -0.232 0.762 ----- RESID 534 (Y): -2.651 -0.073 -2.596 0.305 0.750 -0.404 RESID 535 (F): 4.364 -0.566 -2.048 3.340 1.751 1.091 RESID 536 (G): -5.048 ----- ----- 0.684 ----- -0.601 RESID 537 (P): ----- -0.114 -4.302 1.549 1.338 ----- RESID 538 (A): -0.618 -0.605 -4.563 2.135 -2.153 -0.263 RESID 539 (A): 0.752 -0.901 -5.264 1.871 -1.336 0.602 RESID 540 (E): -4.612 -0.373 -5.429 2.951 1.969 -0.351 RESID 541 (G): -1.805 ----- 0.014 0.734 ----- -0.916 RESID 542 (I): -0.681 -0.002 -3.847 0.045 0.130 -0.324 RESID 543 (Y): 1.885 0.118 -3.465 0.436 2.704 -0.641 RESID 544 (A): 0.538 0.440 -7.989 0.545 1.268 0.584 RESID 545 (E): -1.975 0.007 -5.955 -0.040 -0.527 -0.219 RESID 546 (G): -0.540 ----- 0.717 -0.338 ----- -0.147 RESID 547 (L): 6.604 -0.387 -4.180 0.770 0.611 0.011 RESID 548 (M): 4.500 -0.268 -3.303 -1.124 0.034 0.211 RESID 549 (H): -3.976 -0.000 -0.174 -3.426 -0.412 -0.743 RESID 550 (N): 4.222 -0.069 -1.001 0.377 1.666 -0.427 RESID 551 (Q): 0.185 0.053 -2.023 -0.250 0.017 0.787 RESID 552 (D): 1.884 -0.230 -2.857 1.404 -1.278 -0.309 RESID 553 (G): -0.313 ----- 0.341 0.770 ----- 0.281 RESID 554 (L): 3.824 0.080 -4.635 0.187 0.852 0.276 RESID 555 (I): 2.071 0.216 -2.394 1.628 2.543 0.056 RESID 556 (C): -5.311 0.174 -1.257 -4.798 13.104 -0.707 RESID 557 (G): 1.218 ----- 2.377 0.406 ----- -0.273 RESID 558 (L): 4.284 -0.283 -1.669 0.674 0.858 0.099 RESID 559 (R): 2.834 0.204 -0.007 -1.297 1.526 -0.218 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 48 Average Difference: -0.684 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 59 Average Difference: 0.013 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 3.136 ppm Count: 48 Average Difference: 2.005 +/- 2.437 ppm DATA CS_STAT_INFO CA RMS: 1.704 ppm Count: 52 Average Difference: -0.410 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 3.298 ppm Count: 45 Average Difference: -1.303 +/- 3.064 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 48 Average Difference: 0.035 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 122.790 -2.102 RESID 508 (Q): HA 4.590 4.590 4.612 -0.022 RESID 508 (Q): CA 53.781 53.781 54.285 -0.504 RESID 508 (Q): CB 29.074 29.074 29.862 -0.788 RESID 508 (Q): H 8.558 8.558 8.317 0.241 RESID 509 (P): HA 4.322 4.322 4.495 -0.173 RESID 509 (P): C 173.716 173.716 175.829 -2.113 RESID 509 (P): CA 63.284 63.284 62.848 0.436 RESID 509 (P): CB 32.273 32.273 32.008 0.265 RESID 510 (K): N 121.212 121.212 117.820 3.392 RESID 510 (K): HA 4.205 4.205 4.120 0.085 RESID 510 (K): C 173.988 173.988 175.475 -1.487 RESID 510 (K): CA 56.301 56.301 56.959 -0.658 RESID 510 (K): CB 33.419 33.419 30.931 2.488 RESID 510 (K): H 8.322 8.322 8.155 0.167 RESID 511 (C): N 119.342 119.342 113.209 6.133 RESID 511 (C): HA 4.558 4.558 4.566 -0.008 RESID 511 (C): C 176.901 176.901 173.168 3.733 RESID 511 (C): CA 55.516 55.516 57.748 -2.232 RESID 511 (C): CB 41.836 41.836 27.457 14.379 RESID 511 (C): H 8.269 8.269 8.228 0.041 RESID 512 (N): N 122.311 122.311 120.338 1.973 RESID 512 (N): HA 4.890 4.890 5.144 -0.254 RESID 512 (N): CA 51.259 51.259 51.754 -0.495 RESID 512 (N): CB 39.388 39.388 40.023 -0.635 RESID 512 (N): H 8.605 8.605 8.105 0.500 RESID 513 (P): HA 4.295 4.295 4.453 -0.158 RESID 513 (P): C 173.951 173.951 176.164 -2.213 RESID 513 (P): CA 63.657 63.657 63.734 -0.077 RESID 513 (P): CB 32.188 32.188 32.261 -0.073 RESID 514 (N): N 117.512 117.512 115.124 2.388 RESID 514 (N): HA 4.539 4.539 4.656 -0.117 RESID 514 (N): C 175.348 175.348 174.239 1.109 RESID 514 (N): CA 53.557 53.557 52.850 0.707 RESID 514 (N): CB 39.195 39.195 40.440 -1.245 RESID 514 (N): H 8.288 8.288 7.885 0.403 RESID 515 (L): N 121.066 121.066 116.142 4.924 RESID 515 (L): HA 4.157 4.157 3.811 0.346 RESID 515 (L): C 173.686 173.686 175.398 -1.712 RESID 515 (L): CA 55.344 55.344 55.583 -0.239 RESID 515 (L): CB 42.525 42.525 39.898 2.627 RESID 515 (L): H 7.773 7.773 8.189 -0.416 RESID 516 (H): N 117.512 117.512 115.044 2.468 RESID 516 (H): HA 4.438 4.438 4.599 -0.161 RESID 516 (H): C 175.736 175.736 175.704 0.032 RESID 516 (H): CA 55.806 55.806 56.793 -0.987 RESID 516 (H): CB 28.903 28.903 30.269 -1.366 RESID 516 (H): H 8.109 8.109 8.401 -0.292 RESID 517 (Y): N 120.068 120.068 116.492 3.576 RESID 517 (Y): HA 4.206 4.206 4.453 -0.247 RESID 517 (Y): C 174.847 174.847 175.279 -0.432 RESID 517 (Y): CA 59.252 59.252 56.873 2.379 RESID 517 (Y): CB 39.066 39.066 37.303 1.763 RESID 517 (Y): H 8.070 8.070 7.559 0.511 RESID 518 (W): N 118.503 118.503 122.093 -3.590 RESID 518 (W): HA 4.549 4.549 4.861 -0.312 RESID 518 (W): C 174.443 174.443 176.146 -1.703 RESID 518 (W): CA 57.822 57.822 56.302 1.520 RESID 518 (W): CB 29.912 29.912 32.022 -2.110 RESID 518 (W): H 7.641 7.641 7.164 0.477 RESID 519 (T): N 112.242 112.242 119.781 -7.539 RESID 519 (T): HA 4.340 4.340 3.777 0.563 RESID 519 (T): C 175.579 175.579 174.555 1.024 RESID 519 (T): CA 61.791 61.791 65.449 -3.658 RESID 519 (T): CB 70.049 70.049 68.785 1.264 RESID 519 (T): H 7.887 7.887 8.358 -0.471 RESID 520 (T): N 114.383 114.383 109.588 4.795 RESID 520 (T): HA 4.245 4.245 4.309 -0.064 RESID 520 (T): C 175.402 175.402 172.527 2.875 RESID 520 (T): CA 62.140 62.140 62.858 -0.718 RESID 520 (T): CB 69.994 69.994 69.317 0.677 RESID 520 (T): H 7.936 7.936 7.540 0.396 RESID 521 (Q): N 121.482 121.482 121.701 -0.219 RESID 521 (Q): HA 4.167 4.167 4.200 -0.033 RESID 521 (Q): C 174.280 174.280 175.332 -1.052 RESID 521 (Q): CA 56.569 56.569 56.367 0.202 RESID 521 (Q): CB 29.357 29.357 29.338 0.019 RESID 521 (Q): H 8.238 8.238 8.013 0.225 RESID 522 (D): N 120.331 120.331 119.229 1.102 RESID 522 (D): HA 4.436 4.436 4.326 0.110 RESID 522 (D): C 173.622 173.622 176.317 -2.695 RESID 522 (D): CA 55.067 55.067 54.783 0.284 RESID 522 (D): CB 41.079 41.079 39.560 1.519 RESID 522 (D): H 8.151 8.151 8.684 -0.533 RESID 523 (E): N 120.580 120.580 121.925 -1.345 RESID 523 (E): HA 4.086 4.086 4.113 -0.027 RESID 523 (E): C 173.037 173.037 176.171 -3.134 RESID 523 (E): CA 57.580 57.580 54.793 2.787 RESID 523 (E): CB 29.542 29.542 27.198 2.344 RESID 523 (E): H 8.261 8.261 8.216 0.045 RESID 524 (G): N 108.383 108.383 108.305 0.078 RESID 524 (G): C 175.981 175.981 174.138 1.843 RESID 524 (G): CA 45.936 45.936 45.054 0.882 RESID 524 (G): H 8.287 8.287 7.750 0.537 RESID 525 (A): N 122.951 122.951 123.593 -0.642 RESID 525 (A): HA 4.150 4.150 4.233 -0.083 RESID 525 (A): C 172.507 172.507 177.271 -4.764 RESID 525 (A): CA 53.068 53.068 51.285 1.783 RESID 525 (A): CB 19.406 19.406 16.783 2.623 RESID 525 (A): H 7.846 7.846 8.081 -0.235 RESID 526 (A): N 122.022 122.022 121.684 0.338 RESID 526 (A): HA 4.181 4.181 3.846 0.335 RESID 526 (A): C 172.070 172.070 176.437 -4.367 RESID 526 (A): CA 53.158 53.158 52.910 0.248 RESID 526 (A): CB 19.271 19.271 17.854 1.417 RESID 526 (A): H 8.014 8.014 8.532 -0.518 RESID 527 (I): N 118.520 118.520 119.438 -0.918 RESID 527 (I): HA 3.887 3.887 4.077 -0.190 RESID 527 (I): C 173.664 173.664 176.653 -2.989 RESID 527 (I): CA 62.221 62.221 61.858 0.363 RESID 527 (I): CB 38.735 38.735 37.912 0.823 RESID 527 (I): H 7.907 7.907 8.046 -0.139 RESID 528 (G): N 109.901 109.901 109.211 0.690 RESID 528 (G): C 175.853 175.853 174.585 1.268 RESID 528 (G): CA 46.143 46.143 46.091 0.052 RESID 528 (G): H 8.251 8.251 8.240 0.011 RESID 529 (A): N 122.244 122.244 121.147 1.097 RESID 529 (A): HA 3.997 3.997 3.871 0.126 RESID 529 (A): C 171.603 171.603 176.466 -4.863 RESID 529 (A): CA 54.036 54.036 53.019 1.017 RESID 529 (A): CB 19.173 19.173 17.641 1.532 RESID 529 (A): H 7.968 7.968 7.474 0.494 RESID 530 (A): N 119.150 119.150 118.108 1.042 RESID 530 (A): HA 4.055 4.055 3.714 0.341 RESID 530 (A): C 172.413 172.413 175.925 -3.512 RESID 530 (A): CA 53.591 53.591 51.387 2.204 RESID 530 (A): CB 19.102 19.102 18.674 0.428 RESID 530 (A): H 8.161 8.161 7.506 0.655 RESID 531 (W): N 115.703 115.703 115.632 0.071 RESID 531 (W): HA 4.525 4.525 4.233 0.292 RESID 531 (W): C 173.708 173.708 174.891 -1.183 RESID 531 (W): CA 57.449 57.449 56.923 0.526 RESID 531 (W): CB 30.079 30.079 26.289 3.790 RESID 531 (W): H 7.758 7.758 7.979 -0.221 RESID 532 (I): N 120.648 120.648 118.118 2.530 RESID 532 (I): HA 3.814 3.814 4.368 -0.554 RESID 532 (I): CA 63.978 63.978 58.441 5.537 RESID 532 (I): CB 37.291 37.291 38.249 -0.958 RESID 532 (I): H 7.515 7.515 7.866 -0.351 RESID 533 (P): HA 4.199 4.199 4.228 -0.029 RESID 533 (P): C 173.380 173.380 177.325 -3.945 RESID 533 (P): CA 64.877 64.877 64.651 0.226 RESID 533 (P): CB 31.795 31.795 30.888 0.907 RESID 534 (Y): N 114.701 114.701 117.422 -2.721 RESID 534 (Y): HA 4.127 4.127 4.288 -0.161 RESID 534 (Y): C 174.356 174.356 177.092 -2.736 RESID 534 (Y): CA 60.153 60.153 60.541 -0.388 RESID 534 (Y): CB 38.665 38.665 38.253 0.412 RESID 534 (Y): H 7.558 7.558 7.978 -0.420 RESID 535 (F): N 116.978 116.978 112.482 4.496 RESID 535 (F): HA 4.381 4.381 4.955 -0.574 RESID 535 (F): C 174.160 174.160 176.139 -1.979 RESID 535 (F): CA 59.095 59.095 55.715 3.380 RESID 535 (F): CB 40.607 40.607 38.904 1.703 RESID 535 (F): H 8.003 8.003 7.029 0.974 RESID 536 (G): N 107.091 107.091 111.977 -4.886 RESID 536 (G): CA 47.335 47.335 46.465 0.870 RESID 536 (G): H 8.130 8.130 8.674 -0.544 RESID 537 (P): HA 4.244 4.244 4.344 -0.100 RESID 537 (P): C 171.319 171.319 175.083 -3.764 RESID 537 (P): CA 65.023 65.023 63.351 1.672 RESID 537 (P): CB 31.842 31.842 30.854 0.988 RESID 538 (A): N 120.335 120.335 119.276 1.059 RESID 538 (A): HA 4.104 4.104 4.635 -0.531 RESID 538 (A): C 171.431 171.431 176.115 -4.684 RESID 538 (A): CA 54.534 54.534 52.164 2.370 RESID 538 (A): CB 18.866 18.866 20.886 -2.020 RESID 538 (A): H 7.913 7.913 8.044 -0.131 RESID 539 (A): N 120.016 120.016 119.313 0.703 RESID 539 (A): HA 3.916 3.916 4.776 -0.860 RESID 539 (A): C 171.593 171.593 176.930 -5.337 RESID 539 (A): CA 54.669 54.669 52.848 1.821 RESID 539 (A): CB 18.929 18.929 20.363 -1.434 RESID 539 (A): H 8.105 8.105 7.554 0.551 RESID 540 (E): N 116.288 116.288 121.023 -4.735 RESID 540 (E): HA 3.922 3.922 4.331 -0.409 RESID 540 (E): C 171.649 171.649 177.110 -5.461 RESID 540 (E): CA 59.055 59.055 56.178 2.877 RESID 540 (E): CB 29.335 29.335 27.404 1.931 RESID 540 (E): H 8.081 8.081 8.488 -0.407 RESID 541 (G): N 107.262 107.262 109.014 -1.752 RESID 541 (G): C 174.868 174.868 175.311 -0.443 RESID 541 (G): CA 46.506 46.506 45.827 0.679 RESID 541 (G): H 8.063 8.063 9.114 -1.051 RESID 542 (I): N 120.614 120.614 121.993 -1.379 RESID 542 (I): HA 3.760 3.760 3.611 0.149 RESID 542 (I): C 173.000 173.000 176.706 -3.706 RESID 542 (I): CA 64.103 64.103 64.128 -0.025 RESID 542 (I): CB 38.394 38.394 38.079 0.315 RESID 542 (I): H 7.843 7.843 8.144 -0.301 RESID 543 (Y): N 120.210 120.210 117.655 2.555 RESID 543 (Y): HA 4.178 4.178 4.118 0.060 RESID 543 (Y): C 173.268 173.268 176.713 -3.445 RESID 543 (Y): CA 60.547 60.547 59.192 1.355 RESID 543 (Y): CB 38.923 38.923 35.933 2.990 RESID 543 (Y): H 8.027 8.027 8.576 -0.549 RESID 544 (A): N 121.025 121.025 121.090 -0.065 RESID 544 (A): HA 3.953 3.953 3.596 0.357 RESID 544 (A): C 171.072 171.072 179.113 -8.041 RESID 544 (A): CA 54.440 54.440 53.742 0.698 RESID 544 (A): CB 19.028 19.028 17.668 1.360 RESID 544 (A): H 8.079 8.079 7.154 0.925 RESID 545 (E): N 116.132 116.132 118.648 -2.516 RESID 545 (E): HA 4.096 4.096 4.013 0.083 RESID 545 (E): C 172.525 172.525 178.360 -5.835 RESID 545 (E): CA 57.355 57.355 57.499 -0.144 RESID 545 (E): CB 29.517 29.517 29.509 0.008 RESID 545 (E): H 7.880 7.880 8.314 -0.434 RESID 546 (G): N 107.283 107.283 108.286 -1.003 RESID 546 (G): C 175.638 175.638 174.367 1.271 RESID 546 (G): CA 46.241 46.241 46.520 -0.279 RESID 546 (G): H 8.028 8.028 8.368 -0.340 RESID 547 (L): N 119.944 119.944 112.307 7.637 RESID 547 (L): HA 4.127 4.127 4.850 -0.723 RESID 547 (L): C 172.747 172.747 176.135 -3.388 RESID 547 (L): CA 56.418 56.418 55.372 1.046 RESID 547 (L): CB 42.717 42.717 43.643 -0.926 RESID 547 (L): H 7.865 7.865 8.112 -0.247 RESID 548 (M): N 115.796 115.796 115.739 0.057 RESID 548 (M): HA 4.231 4.231 4.628 -0.397 RESID 548 (M): C 173.854 173.854 176.402 -2.548 RESID 548 (M): CA 55.914 55.914 56.404 -0.490 RESID 548 (M): CB 32.474 32.474 33.663 -1.189 RESID 548 (M): H 7.958 7.958 8.316 -0.358 RESID 549 (H): N 116.928 116.928 119.404 -2.476 RESID 549 (H): HA 4.572 4.572 4.595 -0.023 RESID 549 (H): C 175.817 175.817 176.151 -0.334 RESID 549 (H): CA 55.746 55.746 58.929 -3.183 RESID 549 (H): CB 28.918 28.918 29.076 -0.159 RESID 549 (H): H 8.059 8.059 8.752 -0.693 RESID 550 (N): N 118.413 118.413 115.284 3.129 RESID 550 (N): HA 4.554 4.554 4.611 -0.057 RESID 550 (N): C 174.738 174.738 176.106 -1.368 RESID 550 (N): CA 53.874 53.874 53.115 0.759 RESID 550 (N): CB 38.883 38.883 37.768 1.115 RESID 550 (N): H 8.222 8.222 8.672 -0.450 RESID 551 (Q): N 119.844 119.844 119.394 0.450 RESID 551 (Q): HA 4.217 4.217 4.189 0.028 RESID 551 (Q): C 173.745 173.745 175.453 -1.708 RESID 551 (Q): CA 56.477 56.477 57.027 -0.550 RESID 551 (Q): CB 29.046 29.046 29.301 -0.255 RESID 551 (Q): H 8.336 8.336 7.876 0.460 RESID 552 (D): N 119.497 119.497 117.131 2.366 RESID 552 (D): HA 4.434 4.434 4.739 -0.305 RESID 552 (D): C 173.446 173.446 175.915 -2.469 RESID 552 (D): CA 55.146 55.146 54.288 0.858 RESID 552 (D): CB 41.174 41.174 43.154 -1.980 RESID 552 (D): H 8.192 8.192 8.463 -0.271 RESID 553 (G): N 107.920 107.920 107.220 0.700 RESID 553 (G): C 175.627 175.627 174.668 0.959 RESID 553 (G): CA 45.791 45.791 45.016 0.775 RESID 553 (G): H 8.114 8.114 7.802 0.312 RESID 554 (L): N 121.436 121.436 118.227 3.209 RESID 554 (L): HA 4.150 4.150 4.093 0.057 RESID 554 (L): C 172.742 172.742 177.340 -4.598 RESID 554 (L): CA 56.520 56.520 56.721 -0.201 RESID 554 (L): CB 42.857 42.857 41.544 1.313 RESID 554 (L): H 8.055 8.055 7.740 0.315 RESID 555 (I): N 117.147 117.147 114.974 2.173 RESID 555 (I): HA 3.947 3.947 3.800 0.147 RESID 555 (I): C 174.354 174.354 176.972 -2.618 RESID 555 (I): CA 62.214 62.214 61.398 0.816 RESID 555 (I): CB 38.447 38.447 35.525 2.922 RESID 555 (I): H 7.946 7.946 7.790 0.156 RESID 556 (C): N 119.354 119.354 125.319 -5.965 RESID 556 (C): HA 4.439 4.439 4.299 0.140 RESID 556 (C): C 174.864 174.864 176.063 -1.199 RESID 556 (C): CA 55.915 55.915 60.593 -4.678 RESID 556 (C): CB 40.902 40.902 27.919 12.983 RESID 556 (C): H 8.193 8.193 9.054 -0.861 RESID 557 (G): N 108.370 108.370 107.375 0.995 RESID 557 (G): C 176.365 176.365 174.029 2.336 RESID 557 (G): CA 45.923 45.923 45.462 0.461 RESID 557 (G): H 8.112 8.112 8.381 -0.269 RESID 558 (L): N 120.302 120.302 115.665 4.637 RESID 558 (L): HA 4.209 4.209 4.546 -0.337 RESID 558 (L): C 173.387 173.387 175.111 -1.724 RESID 558 (L): CA 55.568 55.568 54.542 1.026 RESID 558 (L): CB 42.943 42.943 42.155 0.788 RESID 558 (L): H 7.816 7.816 7.644 0.172 RESID 559 (R): N 119.826 119.826 117.559 2.267 RESID 559 (R): HA 4.246 4.246 3.971 0.275 RESID 559 (R): C 175.047 175.047 174.435 0.612 RESID 559 (R): CA 55.858 55.858 57.113 -1.255 RESID 559 (R): CB 30.806 30.806 29.077 1.729 RESID 559 (R): H 7.996 7.996 8.025 -0.029 N HA C CA CB H RESID 509 (P): ----- -0.173 -2.113 0.436 0.265 ----- RESID 510 (K): 3.392 0.085 -1.487 -0.658 2.488 0.167 RESID 511 (C): 6.133 -0.008 3.733 -2.232 14.379 0.041 RESID 512 (N): 1.973 -0.254 ----- -0.495 -0.635 0.500 RESID 513 (P): ----- -0.158 -2.213 -0.077 -0.073 ----- RESID 514 (N): 2.388 -0.117 1.109 0.707 -1.245 0.403 RESID 515 (L): 4.924 0.346 -1.712 -0.239 2.627 -0.416 RESID 516 (H): 2.468 -0.161 0.032 -0.987 -1.366 -0.292 RESID 517 (Y): 3.576 -0.247 -0.432 2.379 1.763 0.511 RESID 518 (W): -3.590 -0.312 -1.703 1.520 -2.110 0.477 RESID 519 (T): -7.539 0.563 1.024 -3.658 1.264 -0.471 RESID 520 (T): 4.795 -0.064 2.875 -0.718 0.677 0.396 RESID 521 (Q): -0.219 -0.033 -1.052 0.202 0.019 0.225 RESID 522 (D): 1.102 0.110 -2.695 0.284 1.519 -0.533 RESID 523 (E): -1.345 -0.027 -3.134 2.787 2.344 0.045 RESID 524 (G): 0.078 ----- 1.843 0.882 ----- 0.537 RESID 525 (A): -0.642 -0.083 -4.764 1.783 2.623 -0.235 RESID 526 (A): 0.338 0.335 -4.367 0.248 1.417 -0.518 RESID 527 (I): -0.918 -0.190 -2.989 0.363 0.823 -0.139 RESID 528 (G): 0.690 ----- 1.268 0.052 ----- 0.011 RESID 529 (A): 1.097 0.126 -4.863 1.017 1.532 0.494 RESID 530 (A): 1.042 0.341 -3.512 2.204 0.428 0.655 RESID 531 (W): 0.071 0.292 -1.183 0.526 3.790 -0.221 RESID 532 (I): 2.530 -0.554 ----- 5.537 -0.958 -0.351 RESID 533 (P): ----- -0.029 -3.945 0.226 0.907 ----- RESID 534 (Y): -2.721 -0.161 -2.736 -0.388 0.412 -0.420 RESID 535 (F): 4.496 -0.574 -1.979 3.380 1.703 0.974 RESID 536 (G): -4.886 ----- ----- 0.870 ----- -0.544 RESID 537 (P): ----- -0.100 -3.764 1.672 0.988 ----- RESID 538 (A): 1.059 -0.531 -4.684 2.370 -2.020 -0.131 RESID 539 (A): 0.703 -0.860 -5.337 1.821 -1.434 0.551 RESID 540 (E): -4.735 -0.409 -5.461 2.877 1.931 -0.407 RESID 541 (G): -1.752 ----- -0.443 0.679 ----- -1.051 RESID 542 (I): -1.379 0.149 -3.706 -0.025 0.315 -0.301 RESID 543 (Y): 2.555 0.060 -3.445 1.355 2.990 -0.549 RESID 544 (A): -0.065 0.357 -8.041 0.698 1.360 0.925 RESID 545 (E): -2.516 0.083 -5.835 -0.144 0.008 -0.434 RESID 546 (G): -1.003 ----- 1.271 -0.279 ----- -0.340 RESID 547 (L): 7.637 -0.723 -3.388 1.046 -0.926 -0.247 RESID 548 (M): 0.057 -0.397 -2.548 -0.490 -1.189 -0.358 RESID 549 (H): -2.476 -0.023 -0.334 -3.183 -0.159 -0.693 RESID 550 (N): 3.129 -0.057 -1.368 0.759 1.115 -0.450 RESID 551 (Q): 0.450 0.028 -1.708 -0.550 -0.255 0.460 RESID 552 (D): 2.366 -0.305 -2.469 0.858 -1.980 -0.271 RESID 553 (G): 0.700 ----- 0.959 0.775 ----- 0.312 RESID 554 (L): 3.209 0.057 -4.598 -0.201 1.313 0.315 RESID 555 (I): 2.173 0.147 -2.618 0.816 2.922 0.156 RESID 556 (C): -5.965 0.140 -1.199 -4.678 12.983 -0.861 RESID 557 (G): 0.995 ----- 2.336 0.461 ----- -0.269 RESID 558 (L): 4.637 -0.337 -1.724 1.026 0.788 0.172 RESID 559 (R): 2.267 0.275 0.612 -1.255 1.729 -0.029 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 48 Average Difference: -0.608 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 59 Average Difference: 0.021 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.126 ppm Count: 48 Average Difference: 1.927 +/- 2.487 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 52 Average Difference: -0.420 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 3.282 ppm Count: 45 Average Difference: -1.206 +/- 3.087 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 48 Average Difference: 0.041 +/- 0.465 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 122.009 -1.321 RESID 508 (Q): HA 4.590 4.590 4.585 0.005 RESID 508 (Q): CA 53.781 53.781 54.379 -0.598 RESID 508 (Q): CB 29.074 29.074 29.024 0.050 RESID 508 (Q): H 8.558 8.558 8.258 0.300 RESID 509 (P): HA 4.322 4.322 4.504 -0.182 RESID 509 (P): C 173.716 173.716 175.480 -1.764 RESID 509 (P): CA 63.284 63.284 62.787 0.497 RESID 509 (P): CB 32.273 32.273 31.907 0.366 RESID 510 (K): N 121.212 121.212 117.159 4.053 RESID 510 (K): HA 4.205 4.205 4.107 0.098 RESID 510 (K): C 173.988 173.988 176.363 -2.375 RESID 510 (K): CA 56.301 56.301 57.299 -0.998 RESID 510 (K): CB 33.419 33.419 30.198 3.221 RESID 510 (K): H 8.322 8.322 8.204 0.118 RESID 511 (C): N 119.342 119.342 114.226 5.116 RESID 511 (C): HA 4.558 4.558 4.715 -0.157 RESID 511 (C): C 176.901 176.901 175.064 1.837 RESID 511 (C): CA 55.516 55.516 56.983 -1.467 RESID 511 (C): CB 41.836 41.836 28.609 13.227 RESID 511 (C): H 8.269 8.269 8.575 -0.306 RESID 512 (N): N 122.311 122.311 122.482 -0.171 RESID 512 (N): HA 4.890 4.890 4.963 -0.073 RESID 512 (N): CA 51.259 51.259 52.823 -1.564 RESID 512 (N): CB 39.388 39.388 38.077 1.311 RESID 512 (N): H 8.605 8.605 8.122 0.483 RESID 513 (P): HA 4.295 4.295 4.626 -0.331 RESID 513 (P): C 173.951 173.951 176.958 -3.007 RESID 513 (P): CA 63.657 63.657 61.694 1.963 RESID 513 (P): CB 32.188 32.188 32.759 -0.571 RESID 514 (N): N 117.512 117.512 117.504 0.008 RESID 514 (N): HA 4.539 4.539 4.467 0.072 RESID 514 (N): C 175.348 175.348 175.835 -0.487 RESID 514 (N): CA 53.557 53.557 55.835 -2.278 RESID 514 (N): CB 39.195 39.195 38.515 0.680 RESID 514 (N): H 8.288 8.288 8.673 -0.385 RESID 515 (L): N 121.066 121.066 112.480 8.586 RESID 515 (L): HA 4.157 4.157 3.832 0.325 RESID 515 (L): C 173.686 173.686 175.270 -1.584 RESID 515 (L): CA 55.344 55.344 55.887 -0.543 RESID 515 (L): CB 42.525 42.525 40.192 2.333 RESID 515 (L): H 7.773 7.773 8.300 -0.527 RESID 516 (H): N 117.512 117.512 114.661 2.851 RESID 516 (H): HA 4.438 4.438 4.758 -0.320 RESID 516 (H): C 175.736 175.736 175.797 -0.061 RESID 516 (H): CA 55.806 55.806 55.410 0.396 RESID 516 (H): CB 28.903 28.903 30.807 -1.904 RESID 516 (H): H 8.109 8.109 7.855 0.254 RESID 517 (Y): N 120.068 120.068 117.365 2.703 RESID 517 (Y): HA 4.206 4.206 4.363 -0.157 RESID 517 (Y): C 174.847 174.847 175.560 -0.713 RESID 517 (Y): CA 59.252 59.252 57.016 2.236 RESID 517 (Y): CB 39.066 39.066 37.244 1.822 RESID 517 (Y): H 8.070 8.070 7.659 0.411 RESID 518 (W): N 118.503 118.503 122.691 -4.188 RESID 518 (W): HA 4.549 4.549 4.777 -0.228 RESID 518 (W): C 174.443 174.443 176.623 -2.180 RESID 518 (W): CA 57.822 57.822 56.446 1.376 RESID 518 (W): CB 29.912 29.912 31.320 -1.408 RESID 518 (W): H 7.641 7.641 7.355 0.286 RESID 519 (T): N 112.242 112.242 118.878 -6.636 RESID 519 (T): HA 4.340 4.340 3.812 0.528 RESID 519 (T): C 175.579 175.579 174.929 0.650 RESID 519 (T): CA 61.791 61.791 65.099 -3.308 RESID 519 (T): CB 70.049 70.049 68.913 1.136 RESID 519 (T): H 7.887 7.887 8.287 -0.400 RESID 520 (T): N 114.383 114.383 108.443 5.940 RESID 520 (T): HA 4.245 4.245 4.305 -0.060 RESID 520 (T): C 175.402 175.402 172.624 2.778 RESID 520 (T): CA 62.140 62.140 63.148 -1.008 RESID 520 (T): CB 69.994 69.994 68.730 1.264 RESID 520 (T): H 7.936 7.936 7.655 0.281 RESID 521 (Q): N 121.482 121.482 122.267 -0.785 RESID 521 (Q): HA 4.167 4.167 4.204 -0.037 RESID 521 (Q): C 174.280 174.280 175.283 -1.003 RESID 521 (Q): CA 56.569 56.569 56.305 0.264 RESID 521 (Q): CB 29.357 29.357 29.302 0.055 RESID 521 (Q): H 8.238 8.238 8.016 0.222 RESID 522 (D): N 120.331 120.331 122.025 -1.694 RESID 522 (D): HA 4.436 4.436 4.364 0.072 RESID 522 (D): C 173.622 173.622 176.552 -2.930 RESID 522 (D): CA 55.067 55.067 55.375 -0.308 RESID 522 (D): CB 41.079 41.079 39.829 1.250 RESID 522 (D): H 8.151 8.151 8.692 -0.541 RESID 523 (E): N 120.580 120.580 124.335 -3.755 RESID 523 (E): HA 4.086 4.086 4.125 -0.039 RESID 523 (E): C 173.037 173.037 176.237 -3.200 RESID 523 (E): CA 57.580 57.580 55.136 2.444 RESID 523 (E): CB 29.542 29.542 27.238 2.304 RESID 523 (E): H 8.261 8.261 8.269 -0.008 RESID 524 (G): N 108.383 108.383 108.972 -0.589 RESID 524 (G): C 175.981 175.981 174.114 1.867 RESID 524 (G): CA 45.936 45.936 45.114 0.822 RESID 524 (G): H 8.287 8.287 7.926 0.361 RESID 525 (A): N 122.951 122.951 124.076 -1.125 RESID 525 (A): HA 4.150 4.150 4.462 -0.312 RESID 525 (A): C 172.507 172.507 177.891 -5.384 RESID 525 (A): CA 53.068 53.068 51.171 1.897 RESID 525 (A): CB 19.406 19.406 17.058 2.348 RESID 525 (A): H 7.846 7.846 7.950 -0.104 RESID 526 (A): N 122.022 122.022 121.906 0.116 RESID 526 (A): HA 4.181 4.181 3.879 0.302 RESID 526 (A): C 172.070 172.070 176.390 -4.320 RESID 526 (A): CA 53.158 53.158 53.016 0.142 RESID 526 (A): CB 19.271 19.271 17.915 1.356 RESID 526 (A): H 8.014 8.014 8.346 -0.332 RESID 527 (I): N 118.520 118.520 119.170 -0.650 RESID 527 (I): HA 3.887 3.887 4.002 -0.115 RESID 527 (I): C 173.664 173.664 176.185 -2.521 RESID 527 (I): CA 62.221 62.221 62.157 0.064 RESID 527 (I): CB 38.735 38.735 38.179 0.556 RESID 527 (I): H 7.907 7.907 7.893 0.014 RESID 528 (G): N 109.901 109.901 109.154 0.747 RESID 528 (G): C 175.853 175.853 174.940 0.913 RESID 528 (G): CA 46.143 46.143 45.964 0.179 RESID 528 (G): H 8.251 8.251 8.577 -0.326 RESID 529 (A): N 122.244 122.244 121.521 0.723 RESID 529 (A): HA 3.997 3.997 3.885 0.112 RESID 529 (A): C 171.603 171.603 176.492 -4.889 RESID 529 (A): CA 54.036 54.036 53.007 1.030 RESID 529 (A): CB 19.173 19.173 17.665 1.508 RESID 529 (A): H 7.968 7.968 7.658 0.310 RESID 530 (A): N 119.150 119.150 118.181 0.969 RESID 530 (A): HA 4.055 4.055 3.737 0.318 RESID 530 (A): C 172.413 172.413 175.988 -3.575 RESID 530 (A): CA 53.591 53.591 51.434 2.157 RESID 530 (A): CB 19.102 19.102 18.646 0.456 RESID 530 (A): H 8.161 8.161 7.549 0.612 RESID 531 (W): N 115.703 115.703 115.618 0.085 RESID 531 (W): HA 4.525 4.525 4.236 0.289 RESID 531 (W): C 173.708 173.708 174.915 -1.207 RESID 531 (W): CA 57.449 57.449 56.951 0.498 RESID 531 (W): CB 30.079 30.079 26.343 3.736 RESID 531 (W): H 7.758 7.758 8.006 -0.248 RESID 532 (I): N 120.648 120.648 118.194 2.454 RESID 532 (I): HA 3.814 3.814 4.518 -0.704 RESID 532 (I): CA 63.978 63.978 58.547 5.431 RESID 532 (I): CB 37.291 37.291 38.429 -1.138 RESID 532 (I): H 7.515 7.515 7.921 -0.406 RESID 533 (P): HA 4.199 4.199 4.246 -0.047 RESID 533 (P): C 173.380 173.380 177.379 -3.999 RESID 533 (P): CA 64.877 64.877 64.708 0.169 RESID 533 (P): CB 31.795 31.795 30.865 0.930 RESID 534 (Y): N 114.701 114.701 117.532 -2.831 RESID 534 (Y): HA 4.127 4.127 4.153 -0.026 RESID 534 (Y): C 174.356 174.356 177.016 -2.660 RESID 534 (Y): CA 60.153 60.153 60.475 -0.322 RESID 534 (Y): CB 38.665 38.665 37.840 0.825 RESID 534 (Y): H 7.558 7.558 7.885 -0.327 RESID 535 (F): N 116.978 116.978 112.609 4.369 RESID 535 (F): HA 4.381 4.381 4.973 -0.592 RESID 535 (F): C 174.160 174.160 176.255 -2.095 RESID 535 (F): CA 59.095 59.095 55.285 3.810 RESID 535 (F): CB 40.607 40.607 38.601 2.006 RESID 535 (F): H 8.003 8.003 6.968 1.035 RESID 536 (G): N 107.091 107.091 112.256 -5.165 RESID 536 (G): CA 47.335 47.335 46.725 0.610 RESID 536 (G): H 8.130 8.130 8.870 -0.740 RESID 537 (P): HA 4.244 4.244 4.546 -0.302 RESID 537 (P): C 171.319 171.319 175.461 -4.142 RESID 537 (P): CA 65.023 65.023 63.242 1.781 RESID 537 (P): CB 31.842 31.842 30.774 1.068 RESID 538 (A): N 120.335 120.335 118.482 1.853 RESID 538 (A): HA 4.104 4.104 4.563 -0.459 RESID 538 (A): C 171.431 171.431 176.149 -4.718 RESID 538 (A): CA 54.534 54.534 52.332 2.202 RESID 538 (A): CB 18.866 18.866 20.671 -1.805 RESID 538 (A): H 7.913 7.913 7.903 0.010 RESID 539 (A): N 120.016 120.016 119.650 0.366 RESID 539 (A): HA 3.916 3.916 4.775 -0.859 RESID 539 (A): C 171.593 171.593 176.839 -5.246 RESID 539 (A): CA 54.669 54.669 52.544 2.125 RESID 539 (A): CB 18.929 18.929 20.437 -1.508 RESID 539 (A): H 8.105 8.105 7.459 0.646 RESID 540 (E): N 116.288 116.288 120.663 -4.375 RESID 540 (E): HA 3.922 3.922 4.332 -0.410 RESID 540 (E): C 171.649 171.649 176.975 -5.326 RESID 540 (E): CA 59.055 59.055 56.267 2.788 RESID 540 (E): CB 29.335 29.335 27.736 1.599 RESID 540 (E): H 8.081 8.081 8.454 -0.373 RESID 541 (G): N 107.262 107.262 109.082 -1.820 RESID 541 (G): C 174.868 174.868 175.109 -0.241 RESID 541 (G): CA 46.506 46.506 45.765 0.741 RESID 541 (G): H 8.063 8.063 9.116 -1.053 RESID 542 (I): N 120.614 120.614 122.166 -1.552 RESID 542 (I): HA 3.760 3.760 3.526 0.234 RESID 542 (I): C 173.000 173.000 176.386 -3.386 RESID 542 (I): CA 64.103 64.103 64.459 -0.356 RESID 542 (I): CB 38.394 38.394 37.733 0.661 RESID 542 (I): H 7.843 7.843 8.433 -0.590 RESID 543 (Y): N 120.210 120.210 117.830 2.380 RESID 543 (Y): HA 4.178 4.178 4.097 0.081 RESID 543 (Y): C 173.268 173.268 176.807 -3.539 RESID 543 (Y): CA 60.547 60.547 59.032 1.514 RESID 543 (Y): CB 38.923 38.923 35.490 3.433 RESID 543 (Y): H 8.027 8.027 8.471 -0.444 RESID 544 (A): N 121.025 121.025 121.103 -0.078 RESID 544 (A): HA 3.953 3.953 3.691 0.262 RESID 544 (A): C 171.072 171.072 179.119 -8.047 RESID 544 (A): CA 54.440 54.440 53.740 0.700 RESID 544 (A): CB 19.028 19.028 17.633 1.395 RESID 544 (A): H 8.079 8.079 6.982 1.097 RESID 545 (E): N 116.132 116.132 119.387 -3.255 RESID 545 (E): HA 4.096 4.096 4.000 0.096 RESID 545 (E): C 172.525 172.525 178.352 -5.827 RESID 545 (E): CA 57.355 57.355 57.608 -0.253 RESID 545 (E): CB 29.517 29.517 29.768 -0.251 RESID 545 (E): H 7.880 7.880 8.226 -0.346 RESID 546 (G): N 107.283 107.283 108.280 -0.997 RESID 546 (G): C 175.638 175.638 174.364 1.274 RESID 546 (G): CA 46.241 46.241 46.507 -0.266 RESID 546 (G): H 8.028 8.028 8.325 -0.297 RESID 547 (L): N 119.944 119.944 112.313 7.631 RESID 547 (L): HA 4.127 4.127 4.863 -0.736 RESID 547 (L): C 172.747 172.747 176.177 -3.430 RESID 547 (L): CA 56.418 56.418 55.387 1.031 RESID 547 (L): CB 42.717 42.717 43.656 -0.939 RESID 547 (L): H 7.865 7.865 8.103 -0.238 RESID 548 (M): N 115.796 115.796 115.582 0.214 RESID 548 (M): HA 4.231 4.231 4.496 -0.265 RESID 548 (M): C 173.854 173.854 175.963 -2.109 RESID 548 (M): CA 55.914 55.914 56.180 -0.266 RESID 548 (M): CB 32.474 32.474 33.733 -1.258 RESID 548 (M): H 7.958 7.958 8.519 -0.561 RESID 549 (H): N 116.928 116.928 119.161 -2.233 RESID 549 (H): HA 4.572 4.572 4.515 0.057 RESID 549 (H): C 175.817 175.817 176.435 -0.618 RESID 549 (H): CA 55.746 55.746 58.416 -2.670 RESID 549 (H): CB 28.918 28.918 29.041 -0.123 RESID 549 (H): H 8.059 8.059 8.547 -0.488 RESID 550 (N): N 118.413 118.413 116.418 1.995 RESID 550 (N): HA 4.554 4.554 4.635 -0.081 RESID 550 (N): C 174.738 174.738 175.625 -0.887 RESID 550 (N): CA 53.874 53.874 52.797 1.077 RESID 550 (N): CB 38.883 38.883 38.478 0.405 RESID 550 (N): H 8.222 8.222 8.594 -0.372 RESID 551 (Q): N 119.844 119.844 118.353 1.491 RESID 551 (Q): HA 4.217 4.217 4.155 0.062 RESID 551 (Q): C 173.745 173.745 175.006 -1.261 RESID 551 (Q): CA 56.477 56.477 56.926 -0.449 RESID 551 (Q): CB 29.046 29.046 29.143 -0.097 RESID 551 (Q): H 8.336 8.336 7.605 0.731 RESID 552 (D): N 119.497 119.497 116.273 3.224 RESID 552 (D): HA 4.434 4.434 4.748 -0.314 RESID 552 (D): C 173.446 173.446 175.943 -2.497 RESID 552 (D): CA 55.146 55.146 53.673 1.473 RESID 552 (D): CB 41.174 41.174 42.166 -0.992 RESID 552 (D): H 8.192 8.192 8.399 -0.207 RESID 553 (G): N 107.920 107.920 108.581 -0.661 RESID 553 (G): C 175.627 175.627 175.275 0.352 RESID 553 (G): CA 45.791 45.791 46.255 -0.464 RESID 553 (G): H 8.114 8.114 8.704 -0.590 RESID 554 (L): N 121.436 121.436 116.514 4.922 RESID 554 (L): HA 4.150 4.150 4.108 0.042 RESID 554 (L): C 172.742 172.742 177.772 -5.030 RESID 554 (L): CA 56.520 56.520 56.863 -0.343 RESID 554 (L): CB 42.857 42.857 41.721 1.136 RESID 554 (L): H 8.055 8.055 7.872 0.183 RESID 555 (I): N 117.147 117.147 115.346 1.801 RESID 555 (I): HA 3.947 3.947 3.868 0.079 RESID 555 (I): C 174.354 174.354 177.190 -2.836 RESID 555 (I): CA 62.214 62.214 62.046 0.168 RESID 555 (I): CB 38.447 38.447 37.142 1.304 RESID 555 (I): H 7.946 7.946 7.695 0.251 RESID 556 (C): N 119.354 119.354 124.724 -5.370 RESID 556 (C): HA 4.439 4.439 4.419 0.020 RESID 556 (C): C 174.864 174.864 176.441 -1.577 RESID 556 (C): CA 55.915 55.915 59.079 -3.164 RESID 556 (C): CB 40.902 40.902 27.927 12.975 RESID 556 (C): H 8.193 8.193 9.118 -0.925 RESID 557 (G): N 108.370 108.370 108.008 0.362 RESID 557 (G): C 176.365 176.365 174.369 1.996 RESID 557 (G): CA 45.923 45.923 46.534 -0.611 RESID 557 (G): H 8.112 8.112 8.594 -0.482 RESID 558 (L): N 120.302 120.302 113.857 6.445 RESID 558 (L): HA 4.209 4.209 4.584 -0.375 RESID 558 (L): C 173.387 173.387 174.793 -1.406 RESID 558 (L): CA 55.568 55.568 55.252 0.316 RESID 558 (L): CB 42.943 42.943 43.495 -0.552 RESID 558 (L): H 7.816 7.816 7.867 -0.051 RESID 559 (R): N 119.826 119.826 116.755 3.071 RESID 559 (R): HA 4.246 4.246 4.349 -0.103 RESID 559 (R): C 175.047 175.047 173.992 1.055 RESID 559 (R): CA 55.858 55.858 55.998 -0.140 RESID 559 (R): CB 30.806 30.806 29.674 1.132 RESID 559 (R): H 7.996 7.996 7.901 0.095 N HA C CA CB H RESID 509 (P): ----- -0.182 -1.764 0.497 0.366 ----- RESID 510 (K): 4.053 0.098 -2.375 -0.998 3.221 0.118 RESID 511 (C): 5.116 -0.157 1.837 -1.467 13.227 -0.306 RESID 512 (N): -0.171 -0.073 ----- -1.564 1.311 0.483 RESID 513 (P): ----- -0.331 -3.007 1.963 -0.571 ----- RESID 514 (N): 0.008 0.072 -0.487 -2.278 0.680 -0.385 RESID 515 (L): 8.586 0.325 -1.584 -0.543 2.333 -0.527 RESID 516 (H): 2.851 -0.320 -0.061 0.396 -1.904 0.254 RESID 517 (Y): 2.703 -0.157 -0.713 2.236 1.822 0.411 RESID 518 (W): -4.188 -0.228 -2.180 1.376 -1.408 0.286 RESID 519 (T): -6.636 0.528 0.650 -3.308 1.136 -0.400 RESID 520 (T): 5.940 -0.060 2.778 -1.008 1.264 0.281 RESID 521 (Q): -0.785 -0.037 -1.003 0.264 0.055 0.222 RESID 522 (D): -1.694 0.072 -2.930 -0.308 1.250 -0.541 RESID 523 (E): -3.755 -0.039 -3.200 2.444 2.304 -0.008 RESID 524 (G): -0.589 ----- 1.867 0.822 ----- 0.361 RESID 525 (A): -1.125 -0.312 -5.384 1.897 2.348 -0.104 RESID 526 (A): 0.116 0.302 -4.320 0.142 1.356 -0.332 RESID 527 (I): -0.650 -0.115 -2.521 0.064 0.556 0.014 RESID 528 (G): 0.747 ----- 0.913 0.179 ----- -0.326 RESID 529 (A): 0.723 0.112 -4.889 1.030 1.508 0.310 RESID 530 (A): 0.969 0.318 -3.575 2.157 0.456 0.612 RESID 531 (W): 0.085 0.289 -1.207 0.498 3.736 -0.248 RESID 532 (I): 2.454 -0.704 ----- 5.431 -1.138 -0.406 RESID 533 (P): ----- -0.047 -3.999 0.169 0.930 ----- RESID 534 (Y): -2.831 -0.026 -2.660 -0.322 0.825 -0.327 RESID 535 (F): 4.369 -0.592 -2.095 3.810 2.006 1.035 RESID 536 (G): -5.165 ----- ----- 0.610 ----- -0.740 RESID 537 (P): ----- -0.302 -4.142 1.781 1.068 ----- RESID 538 (A): 1.853 -0.459 -4.718 2.202 -1.805 0.010 RESID 539 (A): 0.366 -0.859 -5.246 2.125 -1.508 0.646 RESID 540 (E): -4.375 -0.410 -5.326 2.788 1.599 -0.373 RESID 541 (G): -1.820 ----- -0.241 0.741 ----- -1.053 RESID 542 (I): -1.552 0.234 -3.386 -0.356 0.661 -0.590 RESID 543 (Y): 2.380 0.081 -3.539 1.514 3.433 -0.444 RESID 544 (A): -0.078 0.262 -8.047 0.700 1.395 1.097 RESID 545 (E): -3.255 0.096 -5.827 -0.253 -0.251 -0.346 RESID 546 (G): -0.997 ----- 1.274 -0.266 ----- -0.297 RESID 547 (L): 7.631 -0.736 -3.430 1.031 -0.939 -0.238 RESID 548 (M): 0.214 -0.265 -2.109 -0.266 -1.258 -0.561 RESID 549 (H): -2.233 0.057 -0.618 -2.670 -0.123 -0.488 RESID 550 (N): 1.995 -0.081 -0.887 1.077 0.405 -0.372 RESID 551 (Q): 1.491 0.062 -1.261 -0.449 -0.097 0.731 RESID 552 (D): 3.224 -0.314 -2.497 1.473 -0.992 -0.207 RESID 553 (G): -0.661 ----- 0.352 -0.464 ----- -0.590 RESID 554 (L): 4.922 0.042 -5.030 -0.343 1.136 0.183 RESID 555 (I): 1.801 0.079 -2.836 0.168 1.304 0.251 RESID 556 (C): -5.370 0.020 -1.577 -3.164 12.975 -0.925 RESID 557 (G): 0.362 ----- 1.996 -0.611 ----- -0.482 RESID 558 (L): 6.445 -0.375 -1.406 0.316 -0.552 -0.051 RESID 559 (R): 3.071 -0.103 1.055 -0.140 1.132 0.095 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 48 Average Difference: -0.526 +/- 3.364 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 59 Average Difference: 0.029 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 3.126 ppm Count: 48 Average Difference: 2.070 +/- 2.367 ppm DATA CS_STAT_INFO CA RMS: 1.653 ppm Count: 52 Average Difference: -0.395 +/- 1.621 ppm DATA CS_STAT_INFO CB RMS: 3.138 ppm Count: 45 Average Difference: -1.229 +/- 2.920 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 48 Average Difference: 0.083 +/- 0.477 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 121.016 -0.328 RESID 508 (Q): HA 4.590 4.590 4.692 -0.102 RESID 508 (Q): CA 53.781 53.781 54.340 -0.559 RESID 508 (Q): CB 29.074 29.074 30.297 -1.223 RESID 508 (Q): H 8.558 8.558 8.469 0.089 RESID 509 (P): HA 4.322 4.322 4.543 -0.221 RESID 509 (P): C 173.716 173.716 176.074 -2.358 RESID 509 (P): CA 63.284 63.284 62.893 0.391 RESID 509 (P): CB 32.273 32.273 32.039 0.234 RESID 510 (K): N 121.212 121.212 117.657 3.555 RESID 510 (K): HA 4.205 4.205 4.125 0.080 RESID 510 (K): C 173.988 173.988 175.818 -1.830 RESID 510 (K): CA 56.301 56.301 56.970 -0.669 RESID 510 (K): CB 33.419 33.419 30.988 2.431 RESID 510 (K): H 8.322 8.322 8.233 0.089 RESID 511 (C): N 119.342 119.342 112.803 6.539 RESID 511 (C): HA 4.558 4.558 4.609 -0.051 RESID 511 (C): C 176.901 176.901 173.820 3.081 RESID 511 (C): CA 55.516 55.516 56.868 -1.352 RESID 511 (C): CB 41.836 41.836 27.020 14.816 RESID 511 (C): H 8.269 8.269 8.189 0.080 RESID 512 (N): N 122.311 122.311 118.762 3.549 RESID 512 (N): HA 4.890 4.890 5.120 -0.230 RESID 512 (N): CA 51.259 51.259 51.364 -0.105 RESID 512 (N): CB 39.388 39.388 38.795 0.593 RESID 512 (N): H 8.605 8.605 7.927 0.678 RESID 513 (P): HA 4.295 4.295 4.419 -0.124 RESID 513 (P): C 173.951 173.951 176.332 -2.381 RESID 513 (P): CA 63.657 63.657 63.994 -0.337 RESID 513 (P): CB 32.188 32.188 32.370 -0.182 RESID 514 (N): N 117.512 117.512 113.556 3.956 RESID 514 (N): HA 4.539 4.539 4.737 -0.198 RESID 514 (N): C 175.348 175.348 173.895 1.453 RESID 514 (N): CA 53.557 53.557 53.199 0.358 RESID 514 (N): CB 39.195 39.195 40.692 -1.497 RESID 514 (N): H 8.288 8.288 8.342 -0.054 RESID 515 (L): N 121.066 121.066 115.210 5.856 RESID 515 (L): HA 4.157 4.157 3.995 0.162 RESID 515 (L): C 173.686 173.686 175.412 -1.726 RESID 515 (L): CA 55.344 55.344 55.527 -0.183 RESID 515 (L): CB 42.525 42.525 40.000 2.525 RESID 515 (L): H 7.773 7.773 7.712 0.061 RESID 516 (H): N 117.512 117.512 116.009 1.503 RESID 516 (H): HA 4.438 4.438 4.588 -0.150 RESID 516 (H): C 175.736 175.736 175.495 0.241 RESID 516 (H): CA 55.806 55.806 56.095 -0.289 RESID 516 (H): CB 28.903 28.903 30.464 -1.561 RESID 516 (H): H 8.109 8.109 8.563 -0.454 RESID 517 (Y): N 120.068 120.068 116.378 3.690 RESID 517 (Y): HA 4.206 4.206 4.429 -0.223 RESID 517 (Y): C 174.847 174.847 175.433 -0.586 RESID 517 (Y): CA 59.252 59.252 56.718 2.534 RESID 517 (Y): CB 39.066 39.066 37.671 1.395 RESID 517 (Y): H 8.070 8.070 7.528 0.542 RESID 518 (W): N 118.503 118.503 122.174 -3.671 RESID 518 (W): HA 4.549 4.549 4.705 -0.156 RESID 518 (W): C 174.443 174.443 176.519 -2.076 RESID 518 (W): CA 57.822 57.822 56.225 1.597 RESID 518 (W): CB 29.912 29.912 31.479 -1.567 RESID 518 (W): H 7.641 7.641 7.463 0.178 RESID 519 (T): N 112.242 112.242 118.796 -6.554 RESID 519 (T): HA 4.340 4.340 3.782 0.558 RESID 519 (T): C 175.579 175.579 174.695 0.884 RESID 519 (T): CA 61.791 61.791 65.299 -3.508 RESID 519 (T): CB 70.049 70.049 68.844 1.205 RESID 519 (T): H 7.887 7.887 8.196 -0.309 RESID 520 (T): N 114.383 114.383 109.509 4.874 RESID 520 (T): HA 4.245 4.245 4.325 -0.080 RESID 520 (T): C 175.402 175.402 172.533 2.869 RESID 520 (T): CA 62.140 62.140 62.920 -0.780 RESID 520 (T): CB 69.994 69.994 68.919 1.075 RESID 520 (T): H 7.936 7.936 7.543 0.393 RESID 521 (Q): N 121.482 121.482 121.679 -0.197 RESID 521 (Q): HA 4.167 4.167 4.208 -0.041 RESID 521 (Q): C 174.280 174.280 175.338 -1.058 RESID 521 (Q): CA 56.569 56.569 56.361 0.208 RESID 521 (Q): CB 29.357 29.357 29.318 0.039 RESID 521 (Q): H 8.238 8.238 8.036 0.202 RESID 522 (D): N 120.331 120.331 119.103 1.228 RESID 522 (D): HA 4.436 4.436 4.335 0.101 RESID 522 (D): C 173.622 173.622 176.245 -2.623 RESID 522 (D): CA 55.067 55.067 54.713 0.354 RESID 522 (D): CB 41.079 41.079 39.496 1.583 RESID 522 (D): H 8.151 8.151 8.682 -0.531 RESID 523 (E): N 120.580 120.580 121.876 -1.296 RESID 523 (E): HA 4.086 4.086 4.162 -0.076 RESID 523 (E): C 173.037 173.037 176.221 -3.184 RESID 523 (E): CA 57.580 57.580 55.122 2.458 RESID 523 (E): CB 29.542 29.542 27.293 2.249 RESID 523 (E): H 8.261 8.261 8.277 -0.016 RESID 524 (G): N 108.383 108.383 109.452 -1.069 RESID 524 (G): C 175.981 175.981 173.965 2.016 RESID 524 (G): CA 45.936 45.936 45.204 0.732 RESID 524 (G): H 8.287 8.287 7.929 0.358 RESID 525 (A): N 122.951 122.951 123.931 -0.980 RESID 525 (A): HA 4.150 4.150 4.351 -0.201 RESID 525 (A): C 172.507 172.507 177.358 -4.851 RESID 525 (A): CA 53.068 53.068 51.344 1.724 RESID 525 (A): CB 19.406 19.406 16.707 2.699 RESID 525 (A): H 7.846 7.846 7.872 -0.026 RESID 526 (A): N 122.022 122.022 121.771 0.251 RESID 526 (A): HA 4.181 4.181 3.876 0.305 RESID 526 (A): C 172.070 172.070 176.304 -4.234 RESID 526 (A): CA 53.158 53.158 52.911 0.247 RESID 526 (A): CB 19.271 19.271 17.770 1.501 RESID 526 (A): H 8.014 8.014 8.439 -0.425 RESID 527 (I): N 118.520 118.520 118.676 -0.156 RESID 527 (I): HA 3.887 3.887 4.026 -0.139 RESID 527 (I): C 173.664 173.664 176.149 -2.485 RESID 527 (I): CA 62.221 62.221 62.064 0.157 RESID 527 (I): CB 38.735 38.735 38.334 0.401 RESID 527 (I): H 7.907 7.907 7.940 -0.033 RESID 528 (G): N 109.901 109.901 109.635 0.266 RESID 528 (G): C 175.853 175.853 174.720 1.133 RESID 528 (G): CA 46.143 46.143 45.918 0.225 RESID 528 (G): H 8.251 8.251 8.501 -0.250 RESID 529 (A): N 122.244 122.244 121.020 1.224 RESID 529 (A): HA 3.997 3.997 3.884 0.113 RESID 529 (A): C 171.603 171.603 176.452 -4.849 RESID 529 (A): CA 54.036 54.036 53.030 1.006 RESID 529 (A): CB 19.173 19.173 17.547 1.626 RESID 529 (A): H 7.968 7.968 7.382 0.586 RESID 530 (A): N 119.150 119.150 118.159 0.991 RESID 530 (A): HA 4.055 4.055 3.738 0.317 RESID 530 (A): C 172.413 172.413 175.913 -3.500 RESID 530 (A): CA 53.591 53.591 51.413 2.178 RESID 530 (A): CB 19.102 19.102 18.686 0.416 RESID 530 (A): H 8.161 8.161 7.530 0.631 RESID 531 (W): N 115.703 115.703 115.658 0.045 RESID 531 (W): HA 4.525 4.525 4.223 0.302 RESID 531 (W): C 173.708 173.708 174.850 -1.142 RESID 531 (W): CA 57.449 57.449 56.864 0.585 RESID 531 (W): CB 30.079 30.079 26.274 3.805 RESID 531 (W): H 7.758 7.758 7.960 -0.202 RESID 532 (I): N 120.648 120.648 118.181 2.467 RESID 532 (I): HA 3.814 3.814 4.394 -0.580 RESID 532 (I): CA 63.978 63.978 58.499 5.479 RESID 532 (I): CB 37.291 37.291 38.307 -1.016 RESID 532 (I): H 7.515 7.515 7.882 -0.367 RESID 533 (P): HA 4.199 4.199 4.165 0.034 RESID 533 (P): C 173.380 173.380 176.975 -3.595 RESID 533 (P): CA 64.877 64.877 65.116 -0.239 RESID 533 (P): CB 31.795 31.795 31.030 0.765 RESID 534 (Y): N 114.701 114.701 117.247 -2.546 RESID 534 (Y): HA 4.127 4.127 4.194 -0.067 RESID 534 (Y): C 174.356 174.356 176.920 -2.564 RESID 534 (Y): CA 60.153 60.153 59.892 0.261 RESID 534 (Y): CB 38.665 38.665 37.887 0.778 RESID 534 (Y): H 7.558 7.558 7.956 -0.398 RESID 535 (F): N 116.978 116.978 112.581 4.397 RESID 535 (F): HA 4.381 4.381 4.947 -0.566 RESID 535 (F): C 174.160 174.160 176.187 -2.027 RESID 535 (F): CA 59.095 59.095 55.741 3.354 RESID 535 (F): CB 40.607 40.607 38.839 1.768 RESID 535 (F): H 8.003 8.003 6.911 1.092 RESID 536 (G): N 107.091 107.091 112.100 -5.009 RESID 536 (G): CA 47.335 47.335 46.643 0.692 RESID 536 (G): H 8.130 8.130 8.738 -0.608 RESID 537 (P): HA 4.244 4.244 4.538 -0.294 RESID 537 (P): C 171.319 171.319 175.408 -4.089 RESID 537 (P): CA 65.023 65.023 63.426 1.597 RESID 537 (P): CB 31.842 31.842 31.022 0.820 RESID 538 (A): N 120.335 120.335 118.202 2.133 RESID 538 (A): HA 4.104 4.104 4.585 -0.481 RESID 538 (A): C 171.431 171.431 176.222 -4.791 RESID 538 (A): CA 54.534 54.534 52.264 2.270 RESID 538 (A): CB 18.866 18.866 20.760 -1.894 RESID 538 (A): H 7.913 7.913 7.924 -0.011 RESID 539 (A): N 120.016 120.016 119.351 0.665 RESID 539 (A): HA 3.916 3.916 4.790 -0.874 RESID 539 (A): C 171.593 171.593 176.911 -5.318 RESID 539 (A): CA 54.669 54.669 52.758 1.911 RESID 539 (A): CB 18.929 18.929 20.342 -1.413 RESID 539 (A): H 8.105 8.105 7.478 0.627 RESID 540 (E): N 116.288 116.288 120.771 -4.483 RESID 540 (E): HA 3.922 3.922 4.298 -0.376 RESID 540 (E): C 171.649 171.649 177.002 -5.353 RESID 540 (E): CA 59.055 59.055 56.337 2.718 RESID 540 (E): CB 29.335 29.335 27.708 1.627 RESID 540 (E): H 8.081 8.081 8.473 -0.392 RESID 541 (G): N 107.262 107.262 109.146 -1.884 RESID 541 (G): C 174.868 174.868 174.728 0.140 RESID 541 (G): CA 46.506 46.506 45.769 0.737 RESID 541 (G): H 8.063 8.063 9.003 -0.940 RESID 542 (I): N 120.614 120.614 121.518 -0.904 RESID 542 (I): HA 3.760 3.760 3.761 -0.001 RESID 542 (I): C 173.000 173.000 176.812 -3.812 RESID 542 (I): CA 64.103 64.103 64.190 -0.087 RESID 542 (I): CB 38.394 38.394 38.229 0.165 RESID 542 (I): H 7.843 7.843 8.179 -0.336 RESID 543 (Y): N 120.210 120.210 118.265 1.945 RESID 543 (Y): HA 4.178 4.178 4.078 0.100 RESID 543 (Y): C 173.268 173.268 176.590 -3.322 RESID 543 (Y): CA 60.547 60.547 59.627 0.920 RESID 543 (Y): CB 38.923 38.923 36.174 2.749 RESID 543 (Y): H 8.027 8.027 8.598 -0.571 RESID 544 (A): N 121.025 121.025 120.402 0.623 RESID 544 (A): HA 3.953 3.953 3.546 0.407 RESID 544 (A): C 171.072 171.072 179.148 -8.076 RESID 544 (A): CA 54.440 54.440 53.927 0.513 RESID 544 (A): CB 19.028 19.028 17.712 1.316 RESID 544 (A): H 8.079 8.079 7.215 0.864 RESID 545 (E): N 116.132 116.132 118.096 -1.964 RESID 545 (E): HA 4.096 4.096 4.081 0.015 RESID 545 (E): C 172.525 172.525 178.489 -5.964 RESID 545 (E): CA 57.355 57.355 57.403 -0.048 RESID 545 (E): CB 29.517 29.517 30.023 -0.506 RESID 545 (E): H 7.880 7.880 8.089 -0.209 RESID 546 (G): N 107.283 107.283 107.876 -0.593 RESID 546 (G): C 175.638 175.638 174.941 0.697 RESID 546 (G): CA 46.241 46.241 46.592 -0.351 RESID 546 (G): H 8.028 8.028 8.184 -0.156 RESID 547 (L): N 119.944 119.944 114.012 5.932 RESID 547 (L): HA 4.127 4.127 4.504 -0.377 RESID 547 (L): C 172.747 172.747 177.056 -4.309 RESID 547 (L): CA 56.418 56.418 56.095 0.323 RESID 547 (L): CB 42.717 42.717 42.157 0.560 RESID 547 (L): H 7.865 7.865 7.879 -0.014 RESID 548 (M): N 115.796 115.796 112.885 2.911 RESID 548 (M): HA 4.231 4.231 4.551 -0.320 RESID 548 (M): C 173.854 173.854 177.586 -3.732 RESID 548 (M): CA 55.914 55.914 56.807 -0.893 RESID 548 (M): CB 32.474 32.474 32.550 -0.076 RESID 548 (M): H 7.958 7.958 7.724 0.234 RESID 549 (H): N 116.928 116.928 120.590 -3.662 RESID 549 (H): HA 4.572 4.572 4.572 -0.000 RESID 549 (H): C 175.817 175.817 176.573 -0.756 RESID 549 (H): CA 55.746 55.746 58.719 -2.973 RESID 549 (H): CB 28.918 28.918 29.207 -0.289 RESID 549 (H): H 8.059 8.059 8.677 -0.618 RESID 550 (N): N 118.413 118.413 115.259 3.154 RESID 550 (N): HA 4.554 4.554 4.534 0.020 RESID 550 (N): C 174.738 174.738 175.541 -0.803 RESID 550 (N): CA 53.874 53.874 53.794 0.080 RESID 550 (N): CB 38.883 38.883 38.312 0.571 RESID 550 (N): H 8.222 8.222 8.536 -0.314 RESID 551 (Q): N 119.844 119.844 118.274 1.570 RESID 551 (Q): HA 4.217 4.217 4.186 0.031 RESID 551 (Q): C 173.745 173.745 175.266 -1.521 RESID 551 (Q): CA 56.477 56.477 56.664 -0.187 RESID 551 (Q): CB 29.046 29.046 28.998 0.047 RESID 551 (Q): H 8.336 8.336 7.559 0.777 RESID 552 (D): N 119.497 119.497 117.146 2.351 RESID 552 (D): HA 4.434 4.434 4.731 -0.297 RESID 552 (D): C 173.446 173.446 176.348 -2.902 RESID 552 (D): CA 55.146 55.146 54.244 0.902 RESID 552 (D): CB 41.174 41.174 43.187 -2.013 RESID 552 (D): H 8.192 8.192 8.515 -0.323 RESID 553 (G): N 107.920 107.920 107.530 0.390 RESID 553 (G): C 175.627 175.627 174.769 0.858 RESID 553 (G): CA 45.791 45.791 45.043 0.748 RESID 553 (G): H 8.114 8.114 7.777 0.337 RESID 554 (L): N 121.436 121.436 116.780 4.656 RESID 554 (L): HA 4.150 4.150 4.116 0.034 RESID 554 (L): C 172.742 172.742 176.763 -4.021 RESID 554 (L): CA 56.520 56.520 56.573 -0.053 RESID 554 (L): CB 42.857 42.857 41.421 1.436 RESID 554 (L): H 8.055 8.055 7.759 0.296 RESID 555 (I): N 117.147 117.147 114.867 2.280 RESID 555 (I): HA 3.947 3.947 3.789 0.158 RESID 555 (I): C 174.354 174.354 177.113 -2.759 RESID 555 (I): CA 62.214 62.214 61.504 0.710 RESID 555 (I): CB 38.447 38.447 35.610 2.837 RESID 555 (I): H 7.946 7.946 7.915 0.031 RESID 556 (C): N 119.354 119.354 125.131 -5.777 RESID 556 (C): HA 4.439 4.439 4.303 0.136 RESID 556 (C): C 174.864 174.864 176.094 -1.230 RESID 556 (C): CA 55.915 55.915 60.519 -4.604 RESID 556 (C): CB 40.902 40.902 27.900 13.002 RESID 556 (C): H 8.193 8.193 9.033 -0.840 RESID 557 (G): N 108.370 108.370 107.444 0.926 RESID 557 (G): C 176.365 176.365 174.034 2.331 RESID 557 (G): CA 45.923 45.923 45.522 0.401 RESID 557 (G): H 8.112 8.112 8.410 -0.298 RESID 558 (L): N 120.302 120.302 116.745 3.557 RESID 558 (L): HA 4.209 4.209 4.427 -0.218 RESID 558 (L): C 173.387 173.387 175.481 -2.094 RESID 558 (L): CA 55.568 55.568 54.843 0.726 RESID 558 (L): CB 42.943 42.943 42.312 0.631 RESID 558 (L): H 7.816 7.816 7.666 0.150 RESID 559 (R): N 119.826 119.826 117.498 2.328 RESID 559 (R): HA 4.246 4.246 4.067 0.179 RESID 559 (R): C 175.047 175.047 175.156 -0.109 RESID 559 (R): CA 55.858 55.858 57.069 -1.211 RESID 559 (R): CB 30.806 30.806 29.283 1.523 RESID 559 (R): H 7.996 7.996 8.252 -0.256 N HA C CA CB H RESID 509 (P): ----- -0.221 -2.358 0.391 0.234 ----- RESID 510 (K): 3.555 0.080 -1.830 -0.669 2.431 0.089 RESID 511 (C): 6.539 -0.051 3.081 -1.352 14.816 0.080 RESID 512 (N): 3.549 -0.230 ----- -0.105 0.593 0.678 RESID 513 (P): ----- -0.124 -2.381 -0.337 -0.182 ----- RESID 514 (N): 3.956 -0.198 1.453 0.358 -1.497 -0.054 RESID 515 (L): 5.856 0.162 -1.726 -0.183 2.525 0.061 RESID 516 (H): 1.503 -0.150 0.241 -0.289 -1.561 -0.454 RESID 517 (Y): 3.690 -0.223 -0.586 2.534 1.395 0.542 RESID 518 (W): -3.671 -0.156 -2.076 1.597 -1.567 0.178 RESID 519 (T): -6.554 0.558 0.884 -3.508 1.205 -0.309 RESID 520 (T): 4.874 -0.080 2.869 -0.780 1.075 0.393 RESID 521 (Q): -0.197 -0.041 -1.058 0.208 0.039 0.202 RESID 522 (D): 1.228 0.101 -2.623 0.354 1.583 -0.531 RESID 523 (E): -1.296 -0.076 -3.184 2.458 2.249 -0.016 RESID 524 (G): -1.069 ----- 2.016 0.732 ----- 0.358 RESID 525 (A): -0.980 -0.201 -4.851 1.724 2.699 -0.026 RESID 526 (A): 0.251 0.305 -4.234 0.247 1.501 -0.425 RESID 527 (I): -0.156 -0.139 -2.485 0.157 0.401 -0.033 RESID 528 (G): 0.266 ----- 1.133 0.225 ----- -0.250 RESID 529 (A): 1.224 0.113 -4.849 1.006 1.626 0.586 RESID 530 (A): 0.991 0.317 -3.500 2.178 0.416 0.631 RESID 531 (W): 0.045 0.302 -1.142 0.585 3.805 -0.202 RESID 532 (I): 2.467 -0.580 ----- 5.479 -1.016 -0.367 RESID 533 (P): ----- 0.034 -3.595 -0.239 0.765 ----- RESID 534 (Y): -2.546 -0.067 -2.564 0.261 0.778 -0.398 RESID 535 (F): 4.397 -0.566 -2.027 3.354 1.768 1.092 RESID 536 (G): -5.009 ----- ----- 0.692 ----- -0.608 RESID 537 (P): ----- -0.294 -4.089 1.597 0.820 ----- RESID 538 (A): 2.133 -0.481 -4.791 2.270 -1.894 -0.011 RESID 539 (A): 0.665 -0.874 -5.318 1.911 -1.413 0.627 RESID 540 (E): -4.483 -0.376 -5.353 2.718 1.627 -0.392 RESID 541 (G): -1.884 ----- 0.140 0.737 ----- -0.940 RESID 542 (I): -0.904 -0.001 -3.812 -0.087 0.165 -0.336 RESID 543 (Y): 1.945 0.100 -3.322 0.920 2.749 -0.571 RESID 544 (A): 0.623 0.407 -8.076 0.513 1.316 0.864 RESID 545 (E): -1.964 0.015 -5.964 -0.048 -0.506 -0.209 RESID 546 (G): -0.593 ----- 0.697 -0.351 ----- -0.156 RESID 547 (L): 5.932 -0.377 -4.309 0.323 0.560 -0.014 RESID 548 (M): 2.911 -0.320 -3.732 -0.893 -0.076 0.234 RESID 549 (H): -3.662 -0.000 -0.756 -2.973 -0.289 -0.618 RESID 550 (N): 3.154 0.020 -0.803 0.080 0.571 -0.314 RESID 551 (Q): 1.570 0.031 -1.521 -0.187 0.047 0.777 RESID 552 (D): 2.351 -0.297 -2.902 0.902 -2.013 -0.323 RESID 553 (G): 0.390 ----- 0.858 0.748 ----- 0.337 RESID 554 (L): 4.656 0.034 -4.021 -0.053 1.436 0.296 RESID 555 (I): 2.280 0.158 -2.759 0.710 2.837 0.031 RESID 556 (C): -5.777 0.136 -1.230 -4.604 13.002 -0.840 RESID 557 (G): 0.926 ----- 2.331 0.401 ----- -0.298 RESID 558 (L): 3.557 -0.218 -2.094 0.726 0.631 0.150 RESID 559 (R): 2.328 0.179 -0.109 -1.211 1.523 -0.256 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 48 Average Difference: -0.807 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.026 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 3.157 ppm Count: 48 Average Difference: 2.007 +/- 2.463 ppm DATA CS_STAT_INFO CA RMS: 1.631 ppm Count: 52 Average Difference: -0.397 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 3.301 ppm Count: 45 Average Difference: -1.243 +/- 3.093 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 48 Average Difference: 0.014 +/- 0.452 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.901 0.787 RESID 508 (Q): HA 4.590 4.590 4.542 0.048 RESID 508 (Q): CA 53.781 53.781 54.486 -0.705 RESID 508 (Q): CB 29.074 29.074 28.786 0.288 RESID 508 (Q): H 8.558 8.558 8.511 0.047 RESID 509 (P): HA 4.322 4.322 4.467 -0.145 RESID 509 (P): C 173.716 173.716 176.042 -2.326 RESID 509 (P): CA 63.284 63.284 62.613 0.671 RESID 509 (P): CB 32.273 32.273 31.596 0.677 RESID 510 (K): N 121.212 121.212 117.328 3.884 RESID 510 (K): HA 4.205 4.205 4.083 0.122 RESID 510 (K): C 173.988 173.988 175.635 -1.647 RESID 510 (K): CA 56.301 56.301 56.495 -0.195 RESID 510 (K): CB 33.419 33.419 31.258 2.161 RESID 510 (K): H 8.322 8.322 8.332 -0.010 RESID 511 (C): N 119.342 119.342 114.778 4.564 RESID 511 (C): HA 4.558 4.558 4.622 -0.064 RESID 511 (C): C 176.901 176.901 174.122 2.779 RESID 511 (C): CA 55.516 55.516 57.000 -1.484 RESID 511 (C): CB 41.836 41.836 27.242 14.594 RESID 511 (C): H 8.269 8.269 8.303 -0.034 RESID 512 (N): N 122.311 122.311 121.025 1.286 RESID 512 (N): HA 4.890 4.890 4.889 0.001 RESID 512 (N): CA 51.259 51.259 51.499 -0.240 RESID 512 (N): CB 39.388 39.388 38.166 1.222 RESID 512 (N): H 8.605 8.605 8.092 0.513 RESID 513 (P): HA 4.295 4.295 4.398 -0.103 RESID 513 (P): C 173.951 173.951 176.273 -2.322 RESID 513 (P): CA 63.657 63.657 64.095 -0.438 RESID 513 (P): CB 32.188 32.188 32.498 -0.310 RESID 514 (N): N 117.512 117.512 112.983 4.529 RESID 514 (N): HA 4.539 4.539 4.757 -0.218 RESID 514 (N): C 175.348 175.348 173.914 1.434 RESID 514 (N): CA 53.557 53.557 53.130 0.427 RESID 514 (N): CB 39.195 39.195 41.512 -2.317 RESID 514 (N): H 8.288 8.288 8.083 0.205 RESID 515 (L): N 121.066 121.066 116.585 4.481 RESID 515 (L): HA 4.157 4.157 3.894 0.263 RESID 515 (L): C 173.686 173.686 175.179 -1.493 RESID 515 (L): CA 55.344 55.344 55.581 -0.236 RESID 515 (L): CB 42.525 42.525 39.874 2.651 RESID 515 (L): H 7.773 7.773 8.239 -0.466 RESID 516 (H): N 117.512 117.512 115.753 1.759 RESID 516 (H): HA 4.438 4.438 4.635 -0.197 RESID 516 (H): C 175.736 175.736 176.108 -0.372 RESID 516 (H): CA 55.806 55.806 56.849 -1.044 RESID 516 (H): CB 28.903 28.903 30.785 -1.882 RESID 516 (H): H 8.109 8.109 8.510 -0.401 RESID 517 (Y): N 120.068 120.068 117.395 2.673 RESID 517 (Y): HA 4.206 4.206 4.509 -0.303 RESID 517 (Y): C 174.847 174.847 175.348 -0.501 RESID 517 (Y): CA 59.252 59.252 56.809 2.443 RESID 517 (Y): CB 39.066 39.066 37.617 1.449 RESID 517 (Y): H 8.070 8.070 7.640 0.430 RESID 518 (W): N 118.503 118.503 122.555 -4.052 RESID 518 (W): HA 4.549 4.549 4.807 -0.258 RESID 518 (W): C 174.443 174.443 176.140 -1.697 RESID 518 (W): CA 57.822 57.822 56.368 1.454 RESID 518 (W): CB 29.912 29.912 31.865 -1.953 RESID 518 (W): H 7.641 7.641 7.194 0.447 RESID 519 (T): N 112.242 112.242 120.092 -7.850 RESID 519 (T): HA 4.340 4.340 3.780 0.560 RESID 519 (T): C 175.579 175.579 174.623 0.956 RESID 519 (T): CA 61.791 61.791 65.089 -3.298 RESID 519 (T): CB 70.049 70.049 68.819 1.230 RESID 519 (T): H 7.887 7.887 8.388 -0.501 RESID 520 (T): N 114.383 114.383 108.473 5.910 RESID 520 (T): HA 4.245 4.245 4.296 -0.051 RESID 520 (T): C 175.402 175.402 172.516 2.886 RESID 520 (T): CA 62.140 62.140 62.183 -0.043 RESID 520 (T): CB 69.994 69.994 68.924 1.070 RESID 520 (T): H 7.936 7.936 7.557 0.379 RESID 521 (Q): N 121.482 121.482 122.141 -0.659 RESID 521 (Q): HA 4.167 4.167 4.158 0.009 RESID 521 (Q): C 174.280 174.280 175.055 -0.775 RESID 521 (Q): CA 56.569 56.569 56.552 0.017 RESID 521 (Q): CB 29.357 29.357 29.219 0.138 RESID 521 (Q): H 8.238 8.238 7.959 0.279 RESID 522 (D): N 120.331 120.331 121.648 -1.317 RESID 522 (D): HA 4.436 4.436 4.326 0.110 RESID 522 (D): C 173.622 173.622 176.485 -2.863 RESID 522 (D): CA 55.067 55.067 55.669 -0.602 RESID 522 (D): CB 41.079 41.079 39.903 1.176 RESID 522 (D): H 8.151 8.151 8.734 -0.583 RESID 523 (E): N 120.580 120.580 124.122 -3.542 RESID 523 (E): HA 4.086 4.086 4.125 -0.039 RESID 523 (E): C 173.037 173.037 176.214 -3.177 RESID 523 (E): CA 57.580 57.580 54.857 2.723 RESID 523 (E): CB 29.542 29.542 27.180 2.362 RESID 523 (E): H 8.261 8.261 8.101 0.160 RESID 524 (G): N 108.383 108.383 107.603 0.780 RESID 524 (G): C 175.981 175.981 174.401 1.580 RESID 524 (G): CA 45.936 45.936 45.023 0.913 RESID 524 (G): H 8.287 8.287 7.715 0.572 RESID 525 (A): N 122.951 122.951 123.632 -0.681 RESID 525 (A): HA 4.150 4.150 4.258 -0.108 RESID 525 (A): C 172.507 172.507 177.277 -4.770 RESID 525 (A): CA 53.068 53.068 51.298 1.770 RESID 525 (A): CB 19.406 19.406 16.773 2.632 RESID 525 (A): H 7.846 7.846 8.070 -0.224 RESID 526 (A): N 122.022 122.022 121.536 0.486 RESID 526 (A): HA 4.181 4.181 3.798 0.383 RESID 526 (A): C 172.070 172.070 176.413 -4.343 RESID 526 (A): CA 53.158 53.158 52.997 0.161 RESID 526 (A): CB 19.271 19.271 17.888 1.383 RESID 526 (A): H 8.014 8.014 8.518 -0.504 RESID 527 (I): N 118.520 118.520 119.275 -0.755 RESID 527 (I): HA 3.887 3.887 4.051 -0.164 RESID 527 (I): C 173.664 173.664 176.507 -2.843 RESID 527 (I): CA 62.221 62.221 61.891 0.330 RESID 527 (I): CB 38.735 38.735 38.134 0.601 RESID 527 (I): H 7.907 7.907 8.205 -0.298 RESID 528 (G): N 109.901 109.901 109.272 0.629 RESID 528 (G): C 175.853 175.853 174.579 1.274 RESID 528 (G): CA 46.143 46.143 46.094 0.049 RESID 528 (G): H 8.251 8.251 8.220 0.031 RESID 529 (A): N 122.244 122.244 121.079 1.165 RESID 529 (A): HA 3.997 3.997 3.883 0.114 RESID 529 (A): C 171.603 171.603 176.470 -4.867 RESID 529 (A): CA 54.036 54.036 53.031 1.005 RESID 529 (A): CB 19.173 19.173 17.602 1.571 RESID 529 (A): H 7.968 7.968 7.428 0.540 RESID 530 (A): N 119.150 119.150 118.133 1.017 RESID 530 (A): HA 4.055 4.055 3.730 0.325 RESID 530 (A): C 172.413 172.413 175.937 -3.524 RESID 530 (A): CA 53.591 53.591 51.411 2.180 RESID 530 (A): CB 19.102 19.102 18.689 0.413 RESID 530 (A): H 8.161 8.161 7.527 0.634 RESID 531 (W): N 115.703 115.703 115.624 0.079 RESID 531 (W): HA 4.525 4.525 4.229 0.296 RESID 531 (W): C 173.708 173.708 174.888 -1.180 RESID 531 (W): CA 57.449 57.449 56.916 0.533 RESID 531 (W): CB 30.079 30.079 26.283 3.796 RESID 531 (W): H 7.758 7.758 7.975 -0.217 RESID 532 (I): N 120.648 120.648 118.143 2.505 RESID 532 (I): HA 3.814 3.814 4.396 -0.582 RESID 532 (I): CA 63.978 63.978 58.484 5.494 RESID 532 (I): CB 37.291 37.291 38.324 -1.033 RESID 532 (I): H 7.515 7.515 7.885 -0.370 RESID 533 (P): HA 4.199 4.199 4.175 0.024 RESID 533 (P): C 173.380 173.380 176.921 -3.541 RESID 533 (P): CA 64.877 64.877 65.111 -0.234 RESID 533 (P): CB 31.795 31.795 31.050 0.745 RESID 534 (Y): N 114.701 114.701 117.491 -2.790 RESID 534 (Y): HA 4.127 4.127 4.244 -0.117 RESID 534 (Y): C 174.356 174.356 176.869 -2.513 RESID 534 (Y): CA 60.153 60.153 60.071 0.082 RESID 534 (Y): CB 38.665 38.665 38.134 0.531 RESID 534 (Y): H 7.558 7.558 8.038 -0.480 RESID 535 (F): N 116.978 116.978 112.541 4.437 RESID 535 (F): HA 4.381 4.381 4.981 -0.600 RESID 535 (F): C 174.160 174.160 176.243 -2.083 RESID 535 (F): CA 59.095 59.095 55.712 3.383 RESID 535 (F): CB 40.607 40.607 38.915 1.692 RESID 535 (F): H 8.003 8.003 6.937 1.066 RESID 536 (G): N 107.091 107.091 112.157 -5.066 RESID 536 (G): CA 47.335 47.335 46.661 0.674 RESID 536 (G): H 8.130 8.130 8.744 -0.614 RESID 537 (P): HA 4.244 4.244 4.586 -0.342 RESID 537 (P): C 171.319 171.319 175.674 -4.355 RESID 537 (P): CA 65.023 65.023 63.350 1.673 RESID 537 (P): CB 31.842 31.842 30.781 1.061 RESID 538 (A): N 120.335 120.335 119.013 1.322 RESID 538 (A): HA 4.104 4.104 4.580 -0.476 RESID 538 (A): C 171.431 171.431 176.267 -4.836 RESID 538 (A): CA 54.534 54.534 52.260 2.274 RESID 538 (A): CB 18.866 18.866 20.640 -1.774 RESID 538 (A): H 7.913 7.913 7.995 -0.082 RESID 539 (A): N 120.016 120.016 119.346 0.670 RESID 539 (A): HA 3.916 3.916 4.760 -0.844 RESID 539 (A): C 171.593 171.593 177.023 -5.430 RESID 539 (A): CA 54.669 54.669 52.753 1.916 RESID 539 (A): CB 18.929 18.929 20.350 -1.421 RESID 539 (A): H 8.105 8.105 7.498 0.607 RESID 540 (E): N 116.288 116.288 120.819 -4.531 RESID 540 (E): HA 3.922 3.922 4.381 -0.459 RESID 540 (E): C 171.649 171.649 177.031 -5.382 RESID 540 (E): CA 59.055 59.055 56.250 2.805 RESID 540 (E): CB 29.335 29.335 27.727 1.608 RESID 540 (E): H 8.081 8.081 8.546 -0.465 RESID 541 (G): N 107.262 107.262 109.037 -1.775 RESID 541 (G): C 174.868 174.868 175.007 -0.139 RESID 541 (G): CA 46.506 46.506 45.701 0.805 RESID 541 (G): H 8.063 8.063 9.160 -1.097 RESID 542 (I): N 120.614 120.614 121.566 -0.952 RESID 542 (I): HA 3.760 3.760 3.551 0.209 RESID 542 (I): C 173.000 173.000 176.187 -3.187 RESID 542 (I): CA 64.103 64.103 63.892 0.211 RESID 542 (I): CB 38.394 38.394 37.751 0.643 RESID 542 (I): H 7.843 7.843 8.091 -0.248 RESID 543 (Y): N 120.210 120.210 117.324 2.886 RESID 543 (Y): HA 4.178 4.178 4.112 0.066 RESID 543 (Y): C 173.268 173.268 176.787 -3.519 RESID 543 (Y): CA 60.547 60.547 59.343 1.204 RESID 543 (Y): CB 38.923 38.923 35.894 3.029 RESID 543 (Y): H 8.027 8.027 8.430 -0.403 RESID 544 (A): N 121.025 121.025 121.171 -0.146 RESID 544 (A): HA 3.953 3.953 3.742 0.211 RESID 544 (A): C 171.072 171.072 179.180 -8.108 RESID 544 (A): CA 54.440 54.440 53.864 0.576 RESID 544 (A): CB 19.028 19.028 17.694 1.334 RESID 544 (A): H 8.079 8.079 7.064 1.015 RESID 545 (E): N 116.132 116.132 119.453 -3.321 RESID 545 (E): HA 4.096 4.096 4.039 0.057 RESID 545 (E): C 172.525 172.525 178.236 -5.711 RESID 545 (E): CA 57.355 57.355 57.431 -0.076 RESID 545 (E): CB 29.517 29.517 29.874 -0.357 RESID 545 (E): H 7.880 7.880 8.209 -0.329 RESID 546 (G): N 107.283 107.283 109.991 -2.708 RESID 546 (G): C 175.638 175.638 174.256 1.382 RESID 546 (G): CA 46.241 46.241 45.839 0.403 RESID 546 (G): H 8.028 8.028 8.254 -0.226 RESID 547 (L): N 119.944 119.944 113.876 6.068 RESID 547 (L): HA 4.127 4.127 4.667 -0.540 RESID 547 (L): C 172.747 172.747 176.101 -3.354 RESID 547 (L): CA 56.418 56.418 55.548 0.870 RESID 547 (L): CB 42.717 42.717 43.026 -0.309 RESID 547 (L): H 7.865 7.865 8.119 -0.254 RESID 548 (M): N 115.796 115.796 115.925 -0.129 RESID 548 (M): HA 4.231 4.231 4.547 -0.316 RESID 548 (M): C 173.854 173.854 177.146 -3.292 RESID 548 (M): CA 55.914 55.914 56.519 -0.605 RESID 548 (M): CB 32.474 32.474 33.339 -0.865 RESID 548 (M): H 7.958 7.958 8.727 -0.769 RESID 549 (H): N 116.928 116.928 119.247 -2.319 RESID 549 (H): HA 4.572 4.572 4.460 0.112 RESID 549 (H): C 175.817 175.817 176.129 -0.312 RESID 549 (H): CA 55.746 55.746 58.715 -2.969 RESID 549 (H): CB 28.918 28.918 29.460 -0.542 RESID 549 (H): H 8.059 8.059 8.231 -0.172 RESID 550 (N): N 118.413 118.413 116.523 1.890 RESID 550 (N): HA 4.554 4.554 4.610 -0.056 RESID 550 (N): C 174.738 174.738 175.488 -0.750 RESID 550 (N): CA 53.874 53.874 53.227 0.647 RESID 550 (N): CB 38.883 38.883 38.705 0.178 RESID 550 (N): H 8.222 8.222 8.541 -0.319 RESID 551 (Q): N 119.844 119.844 118.950 0.894 RESID 551 (Q): HA 4.217 4.217 4.146 0.071 RESID 551 (Q): C 173.745 173.745 175.113 -1.368 RESID 551 (Q): CA 56.477 56.477 56.627 -0.150 RESID 551 (Q): CB 29.046 29.046 29.271 -0.225 RESID 551 (Q): H 8.336 8.336 7.670 0.666 RESID 552 (D): N 119.497 119.497 119.088 0.409 RESID 552 (D): HA 4.434 4.434 4.649 -0.215 RESID 552 (D): C 173.446 173.446 175.667 -2.221 RESID 552 (D): CA 55.146 55.146 54.519 0.627 RESID 552 (D): CB 41.174 41.174 43.004 -1.830 RESID 552 (D): H 8.192 8.192 8.557 -0.365 RESID 553 (G): N 107.920 107.920 107.302 0.618 RESID 553 (G): C 175.627 175.627 174.719 0.908 RESID 553 (G): CA 45.791 45.791 44.996 0.795 RESID 553 (G): H 8.114 8.114 7.718 0.396 RESID 554 (L): N 121.436 121.436 117.652 3.784 RESID 554 (L): HA 4.150 4.150 4.106 0.044 RESID 554 (L): C 172.742 172.742 177.598 -4.856 RESID 554 (L): CA 56.520 56.520 56.693 -0.173 RESID 554 (L): CB 42.857 42.857 41.322 1.535 RESID 554 (L): H 8.055 8.055 7.786 0.269 RESID 555 (I): N 117.147 117.147 114.309 2.838 RESID 555 (I): HA 3.947 3.947 3.707 0.240 RESID 555 (I): C 174.354 174.354 176.601 -2.247 RESID 555 (I): CA 62.214 62.214 61.338 0.876 RESID 555 (I): CB 38.447 38.447 35.421 3.026 RESID 555 (I): H 7.946 7.946 7.947 -0.001 RESID 556 (C): N 119.354 119.354 123.666 -4.312 RESID 556 (C): HA 4.439 4.439 4.285 0.154 RESID 556 (C): C 174.864 174.864 176.435 -1.571 RESID 556 (C): CA 55.915 55.915 60.140 -4.225 RESID 556 (C): CB 40.902 40.902 27.661 13.241 RESID 556 (C): H 8.193 8.193 8.982 -0.789 RESID 557 (G): N 108.370 108.370 107.384 0.986 RESID 557 (G): C 176.365 176.365 174.120 2.245 RESID 557 (G): CA 45.923 45.923 46.166 -0.243 RESID 557 (G): H 8.112 8.112 8.533 -0.421 RESID 558 (L): N 120.302 120.302 112.850 7.452 RESID 558 (L): HA 4.209 4.209 4.751 -0.542 RESID 558 (L): C 173.387 173.387 174.983 -1.596 RESID 558 (L): CA 55.568 55.568 54.823 0.745 RESID 558 (L): CB 42.943 42.943 43.956 -1.013 RESID 558 (L): H 7.816 7.816 7.689 0.127 RESID 559 (R): N 119.826 119.826 117.072 2.754 RESID 559 (R): HA 4.246 4.246 4.305 -0.059 RESID 559 (R): C 175.047 175.047 174.029 1.018 RESID 559 (R): CA 55.858 55.858 55.764 0.094 RESID 559 (R): CB 30.806 30.806 29.925 0.881 RESID 559 (R): H 7.996 7.996 7.760 0.236 N HA C CA CB H RESID 509 (P): ----- -0.145 -2.326 0.671 0.677 ----- RESID 510 (K): 3.884 0.122 -1.647 -0.195 2.161 -0.010 RESID 511 (C): 4.564 -0.064 2.779 -1.484 14.594 -0.034 RESID 512 (N): 1.286 0.001 ----- -0.240 1.222 0.513 RESID 513 (P): ----- -0.103 -2.322 -0.438 -0.310 ----- RESID 514 (N): 4.529 -0.218 1.434 0.427 -2.317 0.205 RESID 515 (L): 4.481 0.263 -1.493 -0.236 2.651 -0.466 RESID 516 (H): 1.759 -0.197 -0.372 -1.044 -1.882 -0.401 RESID 517 (Y): 2.673 -0.303 -0.501 2.443 1.449 0.430 RESID 518 (W): -4.052 -0.258 -1.697 1.454 -1.953 0.447 RESID 519 (T): -7.850 0.560 0.956 -3.298 1.230 -0.501 RESID 520 (T): 5.910 -0.051 2.886 -0.043 1.070 0.379 RESID 521 (Q): -0.659 0.009 -0.775 0.017 0.138 0.279 RESID 522 (D): -1.317 0.110 -2.863 -0.602 1.176 -0.583 RESID 523 (E): -3.542 -0.039 -3.177 2.723 2.362 0.160 RESID 524 (G): 0.780 ----- 1.580 0.913 ----- 0.572 RESID 525 (A): -0.681 -0.108 -4.770 1.770 2.632 -0.224 RESID 526 (A): 0.486 0.383 -4.343 0.161 1.383 -0.504 RESID 527 (I): -0.755 -0.164 -2.843 0.330 0.601 -0.298 RESID 528 (G): 0.629 ----- 1.274 0.049 ----- 0.031 RESID 529 (A): 1.165 0.114 -4.867 1.005 1.571 0.540 RESID 530 (A): 1.017 0.325 -3.524 2.180 0.413 0.634 RESID 531 (W): 0.079 0.296 -1.180 0.533 3.796 -0.217 RESID 532 (I): 2.505 -0.582 ----- 5.494 -1.033 -0.370 RESID 533 (P): ----- 0.024 -3.541 -0.234 0.745 ----- RESID 534 (Y): -2.790 -0.117 -2.513 0.082 0.531 -0.480 RESID 535 (F): 4.437 -0.600 -2.083 3.383 1.692 1.066 RESID 536 (G): -5.066 ----- ----- 0.674 ----- -0.614 RESID 537 (P): ----- -0.342 -4.355 1.673 1.061 ----- RESID 538 (A): 1.322 -0.476 -4.836 2.274 -1.774 -0.082 RESID 539 (A): 0.670 -0.844 -5.430 1.916 -1.421 0.607 RESID 540 (E): -4.531 -0.459 -5.382 2.805 1.608 -0.465 RESID 541 (G): -1.775 ----- -0.139 0.805 ----- -1.097 RESID 542 (I): -0.952 0.209 -3.187 0.211 0.643 -0.248 RESID 543 (Y): 2.886 0.066 -3.519 1.204 3.029 -0.403 RESID 544 (A): -0.146 0.211 -8.108 0.576 1.334 1.015 RESID 545 (E): -3.321 0.057 -5.711 -0.076 -0.357 -0.329 RESID 546 (G): -2.708 ----- 1.382 0.403 ----- -0.226 RESID 547 (L): 6.068 -0.540 -3.354 0.870 -0.309 -0.254 RESID 548 (M): -0.129 -0.316 -3.292 -0.605 -0.865 -0.769 RESID 549 (H): -2.319 0.112 -0.312 -2.969 -0.542 -0.172 RESID 550 (N): 1.890 -0.056 -0.750 0.647 0.178 -0.319 RESID 551 (Q): 0.894 0.071 -1.368 -0.150 -0.225 0.666 RESID 552 (D): 0.409 -0.215 -2.221 0.627 -1.830 -0.365 RESID 553 (G): 0.618 ----- 0.908 0.795 ----- 0.396 RESID 554 (L): 3.784 0.044 -4.856 -0.173 1.535 0.269 RESID 555 (I): 2.838 0.240 -2.247 0.876 3.026 -0.001 RESID 556 (C): -4.312 0.154 -1.571 -4.225 13.241 -0.789 RESID 557 (G): 0.986 ----- 2.245 -0.243 ----- -0.421 RESID 558 (L): 7.452 -0.542 -1.596 0.745 -1.013 0.127 RESID 559 (R): 2.754 -0.059 1.018 0.094 0.881 0.236 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 48 Average Difference: -0.555 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 59 Average Difference: 0.025 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 3.113 ppm Count: 48 Average Difference: 1.929 +/- 2.469 ppm DATA CS_STAT_INFO CA RMS: 1.621 ppm Count: 52 Average Difference: -0.459 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 3.320 ppm Count: 45 Average Difference: -1.180 +/- 3.138 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 48 Average Difference: 0.042 +/- 0.480 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.927 0.761 RESID 508 (Q): HA 4.590 4.590 4.641 -0.051 RESID 508 (Q): CA 53.781 53.781 53.701 0.080 RESID 508 (Q): CB 29.074 29.074 28.735 0.339 RESID 508 (Q): H 8.558 8.558 8.083 0.475 RESID 509 (P): HA 4.322 4.322 4.630 -0.308 RESID 509 (P): C 173.716 173.716 175.458 -1.742 RESID 509 (P): CA 63.284 63.284 62.456 0.827 RESID 509 (P): CB 32.273 32.273 32.084 0.189 RESID 510 (K): N 121.212 121.212 117.396 3.816 RESID 510 (K): HA 4.205 4.205 3.991 0.214 RESID 510 (K): C 173.988 173.988 175.224 -1.236 RESID 510 (K): CA 56.301 56.301 56.857 -0.556 RESID 510 (K): CB 33.419 33.419 30.613 2.806 RESID 510 (K): H 8.322 8.322 8.332 -0.010 RESID 511 (C): N 119.342 119.342 114.812 4.530 RESID 511 (C): HA 4.558 4.558 4.606 -0.048 RESID 511 (C): C 176.901 176.901 174.194 2.707 RESID 511 (C): CA 55.516 55.516 57.083 -1.567 RESID 511 (C): CB 41.836 41.836 27.460 14.376 RESID 511 (C): H 8.269 8.269 8.293 -0.024 RESID 512 (N): N 122.311 122.311 120.491 1.820 RESID 512 (N): HA 4.890 4.890 4.932 -0.042 RESID 512 (N): CA 51.259 51.259 51.583 -0.324 RESID 512 (N): CB 39.388 39.388 38.497 0.891 RESID 512 (N): H 8.605 8.605 8.027 0.578 RESID 513 (P): HA 4.295 4.295 4.334 -0.039 RESID 513 (P): C 173.951 173.951 176.277 -2.326 RESID 513 (P): CA 63.657 63.657 64.099 -0.442 RESID 513 (P): CB 32.188 32.188 32.349 -0.161 RESID 514 (N): N 117.512 117.512 113.208 4.304 RESID 514 (N): HA 4.539 4.539 4.434 0.105 RESID 514 (N): C 175.348 175.348 173.965 1.383 RESID 514 (N): CA 53.557 53.557 53.004 0.553 RESID 514 (N): CB 39.195 39.195 42.211 -3.016 RESID 514 (N): H 8.288 8.288 7.981 0.307 RESID 515 (L): N 121.066 121.066 116.365 4.701 RESID 515 (L): HA 4.157 4.157 3.816 0.341 RESID 515 (L): C 173.686 173.686 175.447 -1.761 RESID 515 (L): CA 55.344 55.344 55.653 -0.309 RESID 515 (L): CB 42.525 42.525 39.842 2.683 RESID 515 (L): H 7.773 7.773 8.233 -0.460 RESID 516 (H): N 117.512 117.512 115.311 2.201 RESID 516 (H): HA 4.438 4.438 4.649 -0.211 RESID 516 (H): C 175.736 175.736 176.189 -0.453 RESID 516 (H): CA 55.806 55.806 56.712 -0.906 RESID 516 (H): CB 28.903 28.903 30.456 -1.553 RESID 516 (H): H 8.109 8.109 8.508 -0.399 RESID 517 (Y): N 120.068 120.068 117.049 3.019 RESID 517 (Y): HA 4.206 4.206 4.451 -0.245 RESID 517 (Y): C 174.847 174.847 175.247 -0.400 RESID 517 (Y): CA 59.252 59.252 56.963 2.289 RESID 517 (Y): CB 39.066 39.066 37.789 1.277 RESID 517 (Y): H 8.070 8.070 7.631 0.439 RESID 518 (W): N 118.503 118.503 122.321 -3.818 RESID 518 (W): HA 4.549 4.549 4.712 -0.163 RESID 518 (W): C 174.443 174.443 176.531 -2.088 RESID 518 (W): CA 57.822 57.822 55.625 2.197 RESID 518 (W): CB 29.912 29.912 30.791 -0.879 RESID 518 (W): H 7.641 7.641 7.260 0.381 RESID 519 (T): N 112.242 112.242 120.207 -7.965 RESID 519 (T): HA 4.340 4.340 3.792 0.548 RESID 519 (T): C 175.579 175.579 174.572 1.007 RESID 519 (T): CA 61.791 61.791 64.963 -3.172 RESID 519 (T): CB 70.049 70.049 68.803 1.246 RESID 519 (T): H 7.887 7.887 8.428 -0.541 RESID 520 (T): N 114.383 114.383 108.551 5.832 RESID 520 (T): HA 4.245 4.245 4.319 -0.074 RESID 520 (T): C 175.402 175.402 172.816 2.586 RESID 520 (T): CA 62.140 62.140 62.445 -0.305 RESID 520 (T): CB 69.994 69.994 69.116 0.878 RESID 520 (T): H 7.936 7.936 8.146 -0.210 RESID 521 (Q): N 121.482 121.482 122.355 -0.873 RESID 521 (Q): HA 4.167 4.167 4.194 -0.027 RESID 521 (Q): C 174.280 174.280 175.264 -0.984 RESID 521 (Q): CA 56.569 56.569 56.793 -0.224 RESID 521 (Q): CB 29.357 29.357 29.650 -0.293 RESID 521 (Q): H 8.238 8.238 8.164 0.074 RESID 522 (D): N 120.331 120.331 121.578 -1.247 RESID 522 (D): HA 4.436 4.436 4.335 0.101 RESID 522 (D): C 173.622 173.622 176.599 -2.977 RESID 522 (D): CA 55.067 55.067 55.336 -0.269 RESID 522 (D): CB 41.079 41.079 39.764 1.315 RESID 522 (D): H 8.151 8.151 8.666 -0.515 RESID 523 (E): N 120.580 120.580 124.448 -3.868 RESID 523 (E): HA 4.086 4.086 3.875 0.211 RESID 523 (E): C 173.037 173.037 176.126 -3.089 RESID 523 (E): CA 57.580 57.580 54.735 2.845 RESID 523 (E): CB 29.542 29.542 27.067 2.475 RESID 523 (E): H 8.261 8.261 8.143 0.118 RESID 524 (G): N 108.383 108.383 106.555 1.828 RESID 524 (G): C 175.981 175.981 174.274 1.707 RESID 524 (G): CA 45.936 45.936 44.731 1.205 RESID 524 (G): H 8.287 8.287 7.535 0.752 RESID 525 (A): N 122.951 122.951 124.066 -1.115 RESID 525 (A): HA 4.150 4.150 4.183 -0.033 RESID 525 (A): C 172.507 172.507 177.235 -4.728 RESID 525 (A): CA 53.068 53.068 51.680 1.388 RESID 525 (A): CB 19.406 19.406 16.428 2.978 RESID 525 (A): H 7.846 7.846 7.964 -0.118 RESID 526 (A): N 122.022 122.022 121.734 0.288 RESID 526 (A): HA 4.181 4.181 3.887 0.294 RESID 526 (A): C 172.070 172.070 176.323 -4.253 RESID 526 (A): CA 53.158 53.158 52.926 0.232 RESID 526 (A): CB 19.271 19.271 17.812 1.459 RESID 526 (A): H 8.014 8.014 8.373 -0.359 RESID 527 (I): N 118.520 118.520 119.431 -0.911 RESID 527 (I): HA 3.887 3.887 4.090 -0.203 RESID 527 (I): C 173.664 173.664 176.647 -2.983 RESID 527 (I): CA 62.221 62.221 61.870 0.351 RESID 527 (I): CB 38.735 38.735 37.893 0.842 RESID 527 (I): H 7.907 7.907 8.061 -0.154 RESID 528 (G): N 109.901 109.901 109.144 0.757 RESID 528 (G): C 175.853 175.853 174.612 1.241 RESID 528 (G): CA 46.143 46.143 46.154 -0.011 RESID 528 (G): H 8.251 8.251 8.268 -0.017 RESID 529 (A): N 122.244 122.244 121.233 1.011 RESID 529 (A): HA 3.997 3.997 3.896 0.101 RESID 529 (A): C 171.603 171.603 176.493 -4.890 RESID 529 (A): CA 54.036 54.036 53.028 1.008 RESID 529 (A): CB 19.173 19.173 17.613 1.560 RESID 529 (A): H 7.968 7.968 7.491 0.477 RESID 530 (A): N 119.150 119.150 118.181 0.969 RESID 530 (A): HA 4.055 4.055 3.746 0.309 RESID 530 (A): C 172.413 172.413 175.995 -3.582 RESID 530 (A): CA 53.591 53.591 51.442 2.149 RESID 530 (A): CB 19.102 19.102 18.686 0.416 RESID 530 (A): H 8.161 8.161 7.566 0.595 RESID 531 (W): N 115.703 115.703 115.658 0.045 RESID 531 (W): HA 4.525 4.525 4.295 0.230 RESID 531 (W): C 173.708 173.708 175.018 -1.310 RESID 531 (W): CA 57.449 57.449 56.998 0.451 RESID 531 (W): CB 30.079 30.079 26.342 3.737 RESID 531 (W): H 7.758 7.758 8.023 -0.265 RESID 532 (I): N 120.648 120.648 118.301 2.347 RESID 532 (I): HA 3.814 3.814 4.813 -0.999 RESID 532 (I): CA 63.978 63.978 58.775 5.203 RESID 532 (I): CB 37.291 37.291 38.498 -1.207 RESID 532 (I): H 7.515 7.515 8.001 -0.486 RESID 533 (P): HA 4.199 4.199 4.255 -0.056 RESID 533 (P): C 173.380 173.380 177.195 -3.815 RESID 533 (P): CA 64.877 64.877 65.234 -0.357 RESID 533 (P): CB 31.795 31.795 31.118 0.677 RESID 534 (Y): N 114.701 114.701 117.534 -2.833 RESID 534 (Y): HA 4.127 4.127 4.329 -0.202 RESID 534 (Y): C 174.356 174.356 176.870 -2.514 RESID 534 (Y): CA 60.153 60.153 60.441 -0.288 RESID 534 (Y): CB 38.665 38.665 38.384 0.281 RESID 534 (Y): H 7.558 7.558 8.257 -0.699 RESID 535 (F): N 116.978 116.978 114.600 2.378 RESID 535 (F): HA 4.381 4.381 4.762 -0.381 RESID 535 (F): C 174.160 174.160 176.665 -2.505 RESID 535 (F): CA 59.095 59.095 57.151 1.944 RESID 535 (F): CB 40.607 40.607 40.173 0.434 RESID 535 (F): H 8.003 8.003 7.959 0.044 RESID 536 (G): N 107.091 107.091 111.271 -4.180 RESID 536 (G): CA 47.335 47.335 47.272 0.063 RESID 536 (G): H 8.130 8.130 8.999 -0.869 RESID 537 (P): HA 4.244 4.244 4.379 -0.135 RESID 537 (P): C 171.319 171.319 175.566 -4.247 RESID 537 (P): CA 65.023 65.023 63.346 1.677 RESID 537 (P): CB 31.842 31.842 30.560 1.282 RESID 538 (A): N 120.335 120.335 120.150 0.185 RESID 538 (A): HA 4.104 4.104 4.611 -0.507 RESID 538 (A): C 171.431 171.431 176.031 -4.600 RESID 538 (A): CA 54.534 54.534 52.096 2.438 RESID 538 (A): CB 18.866 18.866 20.744 -1.878 RESID 538 (A): H 7.913 7.913 8.122 -0.209 RESID 539 (A): N 120.016 120.016 119.467 0.549 RESID 539 (A): HA 3.916 3.916 4.927 -1.011 RESID 539 (A): C 171.593 171.593 176.633 -5.040 RESID 539 (A): CA 54.669 54.669 52.328 2.341 RESID 539 (A): CB 18.929 18.929 20.700 -1.771 RESID 539 (A): H 8.105 8.105 7.499 0.606 RESID 540 (E): N 116.288 116.288 120.281 -3.993 RESID 540 (E): HA 3.922 3.922 4.337 -0.415 RESID 540 (E): C 171.649 171.649 177.458 -5.809 RESID 540 (E): CA 59.055 59.055 55.431 3.624 RESID 540 (E): CB 29.335 29.335 27.411 1.924 RESID 540 (E): H 8.081 8.081 8.568 -0.487 RESID 541 (G): N 107.262 107.262 109.022 -1.760 RESID 541 (G): C 174.868 174.868 175.159 -0.291 RESID 541 (G): CA 46.506 46.506 45.785 0.721 RESID 541 (G): H 8.063 8.063 9.139 -1.076 RESID 542 (I): N 120.614 120.614 122.243 -1.629 RESID 542 (I): HA 3.760 3.760 3.550 0.210 RESID 542 (I): C 173.000 173.000 176.729 -3.729 RESID 542 (I): CA 64.103 64.103 64.233 -0.130 RESID 542 (I): CB 38.394 38.394 38.019 0.375 RESID 542 (I): H 7.843 7.843 8.106 -0.263 RESID 543 (Y): N 120.210 120.210 117.896 2.314 RESID 543 (Y): HA 4.178 4.178 4.226 -0.048 RESID 543 (Y): C 173.268 173.268 176.826 -3.558 RESID 543 (Y): CA 60.547 60.547 59.270 1.277 RESID 543 (Y): CB 38.923 38.923 35.657 3.265 RESID 543 (Y): H 8.027 8.027 8.537 -0.510 RESID 544 (A): N 121.025 121.025 121.069 -0.044 RESID 544 (A): HA 3.953 3.953 3.690 0.263 RESID 544 (A): C 171.072 171.072 179.119 -8.047 RESID 544 (A): CA 54.440 54.440 53.783 0.656 RESID 544 (A): CB 19.028 19.028 17.653 1.375 RESID 544 (A): H 8.079 8.079 7.122 0.957 RESID 545 (E): N 116.132 116.132 119.311 -3.179 RESID 545 (E): HA 4.096 4.096 4.019 0.077 RESID 545 (E): C 172.525 172.525 178.390 -5.865 RESID 545 (E): CA 57.355 57.355 57.645 -0.290 RESID 545 (E): CB 29.517 29.517 29.806 -0.289 RESID 545 (E): H 7.880 7.880 8.219 -0.339 RESID 546 (G): N 107.283 107.283 108.310 -1.027 RESID 546 (G): C 175.638 175.638 174.371 1.267 RESID 546 (G): CA 46.241 46.241 46.532 -0.291 RESID 546 (G): H 8.028 8.028 8.379 -0.351 RESID 547 (L): N 119.944 119.944 112.355 7.589 RESID 547 (L): HA 4.127 4.127 4.855 -0.728 RESID 547 (L): C 172.747 172.747 176.155 -3.408 RESID 547 (L): CA 56.418 56.418 55.381 1.037 RESID 547 (L): CB 42.717 42.717 43.607 -0.890 RESID 547 (L): H 7.865 7.865 8.108 -0.243 RESID 548 (M): N 115.796 115.796 115.801 -0.005 RESID 548 (M): HA 4.231 4.231 4.519 -0.288 RESID 548 (M): C 173.854 173.854 176.001 -2.147 RESID 548 (M): CA 55.914 55.914 56.171 -0.257 RESID 548 (M): CB 32.474 32.474 33.997 -1.523 RESID 548 (M): H 7.958 7.958 8.358 -0.400 RESID 549 (H): N 116.928 116.928 118.874 -1.946 RESID 549 (H): HA 4.572 4.572 4.491 0.081 RESID 549 (H): C 175.817 175.817 176.322 -0.505 RESID 549 (H): CA 55.746 55.746 58.265 -2.519 RESID 549 (H): CB 28.918 28.918 29.075 -0.157 RESID 549 (H): H 8.059 8.059 8.575 -0.516 RESID 550 (N): N 118.413 118.413 116.025 2.388 RESID 550 (N): HA 4.554 4.554 4.689 -0.135 RESID 550 (N): C 174.738 174.738 175.440 -0.702 RESID 550 (N): CA 53.874 53.874 53.099 0.775 RESID 550 (N): CB 38.883 38.883 39.001 -0.118 RESID 550 (N): H 8.222 8.222 8.585 -0.363 RESID 551 (Q): N 119.844 119.844 118.665 1.179 RESID 551 (Q): HA 4.217 4.217 4.151 0.066 RESID 551 (Q): C 173.745 173.745 175.657 -1.912 RESID 551 (Q): CA 56.477 56.477 56.572 -0.095 RESID 551 (Q): CB 29.046 29.046 29.087 -0.041 RESID 551 (Q): H 8.336 8.336 7.729 0.607 RESID 552 (D): N 119.497 119.497 117.173 2.324 RESID 552 (D): HA 4.434 4.434 4.655 -0.221 RESID 552 (D): C 173.446 173.446 176.583 -3.137 RESID 552 (D): CA 55.146 55.146 54.539 0.606 RESID 552 (D): CB 41.174 41.174 43.242 -2.068 RESID 552 (D): H 8.192 8.192 8.427 -0.235 RESID 553 (G): N 107.920 107.920 107.437 0.483 RESID 553 (G): C 175.627 175.627 174.866 0.761 RESID 553 (G): CA 45.791 45.791 44.978 0.812 RESID 553 (G): H 8.114 8.114 7.801 0.313 RESID 554 (L): N 121.436 121.436 116.989 4.447 RESID 554 (L): HA 4.150 4.150 4.067 0.083 RESID 554 (L): C 172.742 172.742 176.660 -3.918 RESID 554 (L): CA 56.520 56.520 56.666 -0.146 RESID 554 (L): CB 42.857 42.857 41.446 1.411 RESID 554 (L): H 8.055 8.055 7.777 0.278 RESID 555 (I): N 117.147 117.147 114.340 2.807 RESID 555 (I): HA 3.947 3.947 3.706 0.241 RESID 555 (I): C 174.354 174.354 176.569 -2.215 RESID 555 (I): CA 62.214 62.214 61.411 0.803 RESID 555 (I): CB 38.447 38.447 35.697 2.750 RESID 555 (I): H 7.946 7.946 7.990 -0.044 RESID 556 (C): N 119.354 119.354 123.701 -4.347 RESID 556 (C): HA 4.439 4.439 4.287 0.152 RESID 556 (C): C 174.864 174.864 176.373 -1.509 RESID 556 (C): CA 55.915 55.915 60.158 -4.243 RESID 556 (C): CB 40.902 40.902 27.637 13.265 RESID 556 (C): H 8.193 8.193 8.882 -0.689 RESID 557 (G): N 108.370 108.370 107.478 0.892 RESID 557 (G): C 176.365 176.365 174.375 1.990 RESID 557 (G): CA 45.923 45.923 46.349 -0.426 RESID 557 (G): H 8.112 8.112 8.524 -0.412 RESID 558 (L): N 120.302 120.302 112.738 7.564 RESID 558 (L): HA 4.209 4.209 4.647 -0.438 RESID 558 (L): C 173.387 173.387 174.790 -1.403 RESID 558 (L): CA 55.568 55.568 54.958 0.610 RESID 558 (L): CB 42.943 42.943 43.506 -0.563 RESID 558 (L): H 7.816 7.816 7.893 -0.077 RESID 559 (R): N 119.826 119.826 117.298 2.528 RESID 559 (R): HA 4.246 4.246 4.453 -0.207 RESID 559 (R): C 175.047 175.047 174.190 0.857 RESID 559 (R): CA 55.858 55.858 56.035 -0.177 RESID 559 (R): CB 30.806 30.806 30.617 0.189 RESID 559 (R): H 7.996 7.996 7.839 0.157 N HA C CA CB H RESID 509 (P): ----- -0.308 -1.742 0.827 0.189 ----- RESID 510 (K): 3.816 0.214 -1.236 -0.556 2.806 -0.010 RESID 511 (C): 4.530 -0.048 2.707 -1.567 14.376 -0.024 RESID 512 (N): 1.820 -0.042 ----- -0.324 0.891 0.578 RESID 513 (P): ----- -0.039 -2.326 -0.442 -0.161 ----- RESID 514 (N): 4.304 0.105 1.383 0.553 -3.016 0.307 RESID 515 (L): 4.701 0.341 -1.761 -0.309 2.683 -0.460 RESID 516 (H): 2.201 -0.211 -0.453 -0.906 -1.553 -0.399 RESID 517 (Y): 3.019 -0.245 -0.400 2.289 1.277 0.439 RESID 518 (W): -3.818 -0.163 -2.088 2.197 -0.879 0.381 RESID 519 (T): -7.965 0.548 1.007 -3.172 1.246 -0.541 RESID 520 (T): 5.832 -0.074 2.586 -0.305 0.878 -0.210 RESID 521 (Q): -0.873 -0.027 -0.984 -0.224 -0.293 0.074 RESID 522 (D): -1.247 0.101 -2.977 -0.269 1.315 -0.515 RESID 523 (E): -3.868 0.211 -3.089 2.845 2.475 0.118 RESID 524 (G): 1.828 ----- 1.707 1.205 ----- 0.752 RESID 525 (A): -1.115 -0.033 -4.728 1.388 2.978 -0.118 RESID 526 (A): 0.288 0.294 -4.253 0.232 1.459 -0.359 RESID 527 (I): -0.911 -0.203 -2.983 0.351 0.842 -0.154 RESID 528 (G): 0.757 ----- 1.241 -0.011 ----- -0.017 RESID 529 (A): 1.011 0.101 -4.890 1.008 1.560 0.477 RESID 530 (A): 0.969 0.309 -3.582 2.149 0.416 0.595 RESID 531 (W): 0.045 0.230 -1.310 0.451 3.737 -0.265 RESID 532 (I): 2.347 -0.999 ----- 5.203 -1.207 -0.486 RESID 533 (P): ----- -0.056 -3.815 -0.357 0.677 ----- RESID 534 (Y): -2.833 -0.202 -2.514 -0.288 0.281 -0.699 RESID 535 (F): 2.378 -0.381 -2.505 1.944 0.434 0.044 RESID 536 (G): -4.180 ----- ----- 0.063 ----- -0.869 RESID 537 (P): ----- -0.135 -4.247 1.677 1.282 ----- RESID 538 (A): 0.185 -0.507 -4.600 2.438 -1.878 -0.209 RESID 539 (A): 0.549 -1.011 -5.040 2.341 -1.771 0.606 RESID 540 (E): -3.993 -0.415 -5.809 3.624 1.924 -0.487 RESID 541 (G): -1.760 ----- -0.291 0.721 ----- -1.076 RESID 542 (I): -1.629 0.210 -3.729 -0.130 0.375 -0.263 RESID 543 (Y): 2.314 -0.048 -3.558 1.277 3.265 -0.510 RESID 544 (A): -0.044 0.263 -8.047 0.656 1.375 0.957 RESID 545 (E): -3.179 0.077 -5.865 -0.290 -0.289 -0.339 RESID 546 (G): -1.027 ----- 1.267 -0.291 ----- -0.351 RESID 547 (L): 7.589 -0.728 -3.408 1.037 -0.890 -0.243 RESID 548 (M): -0.005 -0.288 -2.147 -0.257 -1.523 -0.400 RESID 549 (H): -1.946 0.081 -0.505 -2.519 -0.157 -0.516 RESID 550 (N): 2.388 -0.135 -0.702 0.775 -0.118 -0.363 RESID 551 (Q): 1.179 0.066 -1.912 -0.095 -0.041 0.607 RESID 552 (D): 2.324 -0.221 -3.137 0.606 -2.068 -0.235 RESID 553 (G): 0.483 ----- 0.761 0.812 ----- 0.313 RESID 554 (L): 4.447 0.083 -3.918 -0.146 1.411 0.278 RESID 555 (I): 2.807 0.241 -2.215 0.803 2.750 -0.044 RESID 556 (C): -4.347 0.152 -1.509 -4.243 13.265 -0.689 RESID 557 (G): 0.892 ----- 1.990 -0.426 ----- -0.412 RESID 558 (L): 7.564 -0.438 -1.403 0.610 -0.563 -0.077 RESID 559 (R): 2.528 -0.207 0.857 -0.177 0.189 0.157 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 48 Average Difference: -0.648 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 59 Average Difference: 0.030 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 3.094 ppm Count: 48 Average Difference: 1.962 +/- 2.418 ppm DATA CS_STAT_INFO CA RMS: 1.596 ppm Count: 52 Average Difference: -0.440 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 3.318 ppm Count: 45 Average Difference: -1.118 +/- 3.159 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 48 Average Difference: 0.087 +/- 0.454 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.944 0.744 RESID 508 (Q): HA 4.590 4.590 4.579 0.011 RESID 508 (Q): CA 53.781 53.781 53.994 -0.213 RESID 508 (Q): CB 29.074 29.074 28.999 0.075 RESID 508 (Q): H 8.558 8.558 8.095 0.463 RESID 509 (P): HA 4.322 4.322 4.606 -0.284 RESID 509 (P): C 173.716 173.716 175.559 -1.843 RESID 509 (P): CA 63.284 63.284 62.940 0.344 RESID 509 (P): CB 32.273 32.273 31.990 0.283 RESID 510 (K): N 121.212 121.212 118.037 3.175 RESID 510 (K): HA 4.205 4.205 4.079 0.126 RESID 510 (K): C 173.988 173.988 175.877 -1.889 RESID 510 (K): CA 56.301 56.301 56.959 -0.658 RESID 510 (K): CB 33.419 33.419 29.964 3.455 RESID 510 (K): H 8.322 8.322 8.234 0.088 RESID 511 (C): N 119.342 119.342 119.899 -0.557 RESID 511 (C): HA 4.558 4.558 4.676 -0.118 RESID 511 (C): C 176.901 176.901 173.334 3.567 RESID 511 (C): CA 55.516 55.516 57.063 -1.547 RESID 511 (C): CB 41.836 41.836 26.999 14.837 RESID 511 (C): H 8.269 8.269 8.745 -0.476 RESID 512 (N): N 122.311 122.311 120.282 2.029 RESID 512 (N): HA 4.890 4.890 4.904 -0.014 RESID 512 (N): CA 51.259 51.259 51.634 -0.375 RESID 512 (N): CB 39.388 39.388 39.529 -0.141 RESID 512 (N): H 8.605 8.605 7.895 0.710 RESID 513 (P): HA 4.295 4.295 4.443 -0.148 RESID 513 (P): C 173.951 173.951 176.143 -2.192 RESID 513 (P): CA 63.657 63.657 63.931 -0.274 RESID 513 (P): CB 32.188 32.188 32.709 -0.521 RESID 514 (N): N 117.512 117.512 114.783 2.729 RESID 514 (N): HA 4.539 4.539 4.648 -0.109 RESID 514 (N): C 175.348 175.348 173.888 1.460 RESID 514 (N): CA 53.557 53.557 52.818 0.739 RESID 514 (N): CB 39.195 39.195 40.245 -1.050 RESID 514 (N): H 8.288 8.288 8.029 0.259 RESID 515 (L): N 121.066 121.066 115.295 5.771 RESID 515 (L): HA 4.157 4.157 3.850 0.307 RESID 515 (L): C 173.686 173.686 175.118 -1.432 RESID 515 (L): CA 55.344 55.344 55.842 -0.498 RESID 515 (L): CB 42.525 42.525 39.145 3.380 RESID 515 (L): H 7.773 7.773 8.116 -0.343 RESID 516 (H): N 117.512 117.512 116.222 1.290 RESID 516 (H): HA 4.438 4.438 4.717 -0.279 RESID 516 (H): C 175.736 175.736 175.638 0.098 RESID 516 (H): CA 55.806 55.806 56.185 -0.379 RESID 516 (H): CB 28.903 28.903 30.537 -1.634 RESID 516 (H): H 8.109 8.109 9.161 -1.052 RESID 517 (Y): N 120.068 120.068 117.392 2.676 RESID 517 (Y): HA 4.206 4.206 4.444 -0.238 RESID 517 (Y): C 174.847 174.847 175.542 -0.695 RESID 517 (Y): CA 59.252 59.252 58.186 1.066 RESID 517 (Y): CB 39.066 39.066 37.735 1.331 RESID 517 (Y): H 8.070 8.070 7.413 0.657 RESID 518 (W): N 118.503 118.503 122.001 -3.498 RESID 518 (W): HA 4.549 4.549 4.764 -0.215 RESID 518 (W): C 174.443 174.443 176.644 -2.201 RESID 518 (W): CA 57.822 57.822 56.161 1.661 RESID 518 (W): CB 29.912 29.912 31.350 -1.438 RESID 518 (W): H 7.641 7.641 7.296 0.344 RESID 519 (T): N 112.242 112.242 119.597 -7.355 RESID 519 (T): HA 4.340 4.340 3.774 0.566 RESID 519 (T): C 175.579 175.579 174.443 1.136 RESID 519 (T): CA 61.791 61.791 65.412 -3.621 RESID 519 (T): CB 70.049 70.049 68.681 1.368 RESID 519 (T): H 7.887 7.887 8.321 -0.434 RESID 520 (T): N 114.383 114.383 109.014 5.369 RESID 520 (T): HA 4.245 4.245 4.339 -0.094 RESID 520 (T): C 175.402 175.402 172.684 2.718 RESID 520 (T): CA 62.140 62.140 62.292 -0.152 RESID 520 (T): CB 69.994 69.994 69.089 0.905 RESID 520 (T): H 7.936 7.936 7.566 0.370 RESID 521 (Q): N 121.482 121.482 122.193 -0.711 RESID 521 (Q): HA 4.167 4.167 4.171 -0.004 RESID 521 (Q): C 174.280 174.280 175.131 -0.851 RESID 521 (Q): CA 56.569 56.569 56.466 0.103 RESID 521 (Q): CB 29.357 29.357 29.255 0.102 RESID 521 (Q): H 8.238 8.238 7.992 0.246 RESID 522 (D): N 120.331 120.331 121.891 -1.560 RESID 522 (D): HA 4.436 4.436 4.338 0.098 RESID 522 (D): C 173.622 173.622 176.583 -2.961 RESID 522 (D): CA 55.067 55.067 55.374 -0.307 RESID 522 (D): CB 41.079 41.079 39.564 1.515 RESID 522 (D): H 8.151 8.151 8.701 -0.550 RESID 523 (E): N 120.580 120.580 123.966 -3.386 RESID 523 (E): HA 4.086 4.086 4.172 -0.086 RESID 523 (E): C 173.037 173.037 176.338 -3.301 RESID 523 (E): CA 57.580 57.580 55.066 2.514 RESID 523 (E): CB 29.542 29.542 27.324 2.218 RESID 523 (E): H 8.261 8.261 8.239 0.022 RESID 524 (G): N 108.383 108.383 108.323 0.060 RESID 524 (G): C 175.981 175.981 174.089 1.892 RESID 524 (G): CA 45.936 45.936 45.082 0.854 RESID 524 (G): H 8.287 8.287 7.893 0.394 RESID 525 (A): N 122.951 122.951 124.227 -1.276 RESID 525 (A): HA 4.150 4.150 4.293 -0.143 RESID 525 (A): C 172.507 172.507 177.776 -5.269 RESID 525 (A): CA 53.068 53.068 51.477 1.591 RESID 525 (A): CB 19.406 19.406 16.811 2.595 RESID 525 (A): H 7.846 7.846 8.045 -0.199 RESID 526 (A): N 122.022 122.022 121.734 0.288 RESID 526 (A): HA 4.181 4.181 3.861 0.320 RESID 526 (A): C 172.070 172.070 176.301 -4.231 RESID 526 (A): CA 53.158 53.158 52.917 0.241 RESID 526 (A): CB 19.271 19.271 17.746 1.525 RESID 526 (A): H 8.014 8.014 8.444 -0.430 RESID 527 (I): N 118.520 118.520 118.392 0.128 RESID 527 (I): HA 3.887 3.887 4.024 -0.137 RESID 527 (I): C 173.664 173.664 175.888 -2.224 RESID 527 (I): CA 62.221 62.221 62.196 0.025 RESID 527 (I): CB 38.735 38.735 38.409 0.326 RESID 527 (I): H 7.907 7.907 7.900 0.007 RESID 528 (G): N 109.901 109.901 109.579 0.322 RESID 528 (G): C 175.853 175.853 174.915 0.938 RESID 528 (G): CA 46.143 46.143 45.879 0.265 RESID 528 (G): H 8.251 8.251 8.519 -0.268 RESID 529 (A): N 122.244 122.244 121.248 0.996 RESID 529 (A): HA 3.997 3.997 3.890 0.107 RESID 529 (A): C 171.603 171.603 176.493 -4.890 RESID 529 (A): CA 54.036 54.036 53.015 1.021 RESID 529 (A): CB 19.173 19.173 17.601 1.572 RESID 529 (A): H 7.968 7.968 7.478 0.490 RESID 530 (A): N 119.150 119.150 118.183 0.967 RESID 530 (A): HA 4.055 4.055 3.705 0.350 RESID 530 (A): C 172.413 172.413 175.927 -3.514 RESID 530 (A): CA 53.591 53.591 51.420 2.171 RESID 530 (A): CB 19.102 19.102 18.636 0.466 RESID 530 (A): H 8.161 8.161 7.561 0.600 RESID 531 (W): N 115.703 115.703 115.296 0.407 RESID 531 (W): HA 4.525 4.525 4.297 0.228 RESID 531 (W): C 173.708 173.708 174.961 -1.253 RESID 531 (W): CA 57.449 57.449 56.899 0.550 RESID 531 (W): CB 30.079 30.079 26.343 3.736 RESID 531 (W): H 7.758 7.758 8.014 -0.256 RESID 532 (I): N 120.648 120.648 118.377 2.271 RESID 532 (I): HA 3.814 3.814 4.780 -0.966 RESID 532 (I): CA 63.978 63.978 58.684 5.294 RESID 532 (I): CB 37.291 37.291 38.447 -1.156 RESID 532 (I): H 7.515 7.515 7.951 -0.436 RESID 533 (P): HA 4.199 4.199 4.193 0.006 RESID 533 (P): C 173.380 173.380 177.136 -3.756 RESID 533 (P): CA 64.877 64.877 64.791 0.086 RESID 533 (P): CB 31.795 31.795 31.695 0.100 RESID 534 (Y): N 114.701 114.701 118.041 -3.340 RESID 534 (Y): HA 4.127 4.127 3.965 0.162 RESID 534 (Y): C 174.356 174.356 176.338 -1.982 RESID 534 (Y): CA 60.153 60.153 59.882 0.271 RESID 534 (Y): CB 38.665 38.665 37.721 0.944 RESID 534 (Y): H 7.558 7.558 8.184 -0.626 RESID 535 (F): N 116.978 116.978 114.125 2.853 RESID 535 (F): HA 4.381 4.381 4.797 -0.416 RESID 535 (F): C 174.160 174.160 176.599 -2.439 RESID 535 (F): CA 59.095 59.095 56.993 2.102 RESID 535 (F): CB 40.607 40.607 39.352 1.255 RESID 535 (F): H 8.003 8.003 7.620 0.383 RESID 536 (G): N 107.091 107.091 111.498 -4.407 RESID 536 (G): CA 47.335 47.335 47.028 0.307 RESID 536 (G): H 8.130 8.130 8.836 -0.706 RESID 537 (P): HA 4.244 4.244 4.471 -0.227 RESID 537 (P): C 171.319 171.319 175.385 -4.066 RESID 537 (P): CA 65.023 65.023 63.532 1.491 RESID 537 (P): CB 31.842 31.842 30.971 0.871 RESID 538 (A): N 120.335 120.335 118.894 1.441 RESID 538 (A): HA 4.104 4.104 4.655 -0.551 RESID 538 (A): C 171.431 171.431 176.161 -4.730 RESID 538 (A): CA 54.534 54.534 52.225 2.309 RESID 538 (A): CB 18.866 18.866 20.902 -2.037 RESID 538 (A): H 7.913 7.913 7.958 -0.045 RESID 539 (A): N 120.016 120.016 119.293 0.723 RESID 539 (A): HA 3.916 3.916 4.799 -0.883 RESID 539 (A): C 171.593 171.593 177.153 -5.560 RESID 539 (A): CA 54.669 54.669 52.813 1.855 RESID 539 (A): CB 18.929 18.929 20.338 -1.409 RESID 539 (A): H 8.105 8.105 7.559 0.546 RESID 540 (E): N 116.288 116.288 120.032 -3.744 RESID 540 (E): HA 3.922 3.922 4.323 -0.401 RESID 540 (E): C 171.649 171.649 177.340 -5.691 RESID 540 (E): CA 59.055 59.055 55.750 3.305 RESID 540 (E): CB 29.335 29.335 27.775 1.560 RESID 540 (E): H 8.081 8.081 8.637 -0.556 RESID 541 (G): N 107.262 107.262 108.433 -1.171 RESID 541 (G): C 174.868 174.868 175.123 -0.255 RESID 541 (G): CA 46.506 46.506 45.625 0.881 RESID 541 (G): H 8.063 8.063 9.081 -1.018 RESID 542 (I): N 120.614 120.614 122.172 -1.558 RESID 542 (I): HA 3.760 3.760 3.537 0.223 RESID 542 (I): C 173.000 173.000 176.251 -3.251 RESID 542 (I): CA 64.103 64.103 64.356 -0.253 RESID 542 (I): CB 38.394 38.394 37.751 0.643 RESID 542 (I): H 7.843 7.843 8.150 -0.307 RESID 543 (Y): N 120.210 120.210 117.356 2.854 RESID 543 (Y): HA 4.178 4.178 4.121 0.057 RESID 543 (Y): C 173.268 173.268 176.880 -3.612 RESID 543 (Y): CA 60.547 60.547 59.324 1.223 RESID 543 (Y): CB 38.923 38.923 35.911 3.012 RESID 543 (Y): H 8.027 8.027 8.496 -0.469 RESID 544 (A): N 121.025 121.025 121.128 -0.103 RESID 544 (A): HA 3.953 3.953 3.677 0.276 RESID 544 (A): C 171.072 171.072 179.170 -8.098 RESID 544 (A): CA 54.440 54.440 53.800 0.640 RESID 544 (A): CB 19.028 19.028 17.653 1.375 RESID 544 (A): H 8.079 8.079 6.967 1.112 RESID 545 (E): N 116.132 116.132 118.815 -2.683 RESID 545 (E): HA 4.096 4.096 4.021 0.075 RESID 545 (E): C 172.525 172.525 178.180 -5.655 RESID 545 (E): CA 57.355 57.355 57.246 0.109 RESID 545 (E): CB 29.517 29.517 29.559 -0.042 RESID 545 (E): H 7.880 7.880 8.316 -0.436 RESID 546 (G): N 107.283 107.283 109.953 -2.670 RESID 546 (G): C 175.638 175.638 174.167 1.471 RESID 546 (G): CA 46.241 46.241 45.836 0.405 RESID 546 (G): H 8.028 8.028 8.182 -0.154 RESID 547 (L): N 119.944 119.944 114.364 5.580 RESID 547 (L): HA 4.127 4.127 4.612 -0.485 RESID 547 (L): C 172.747 172.747 176.246 -3.499 RESID 547 (L): CA 56.418 56.418 55.582 0.836 RESID 547 (L): CB 42.717 42.717 43.203 -0.486 RESID 547 (L): H 7.865 7.865 8.413 -0.548 RESID 548 (M): N 115.796 115.796 115.739 0.057 RESID 548 (M): HA 4.231 4.231 4.580 -0.349 RESID 548 (M): C 173.854 173.854 177.106 -3.252 RESID 548 (M): CA 55.914 55.914 56.973 -1.059 RESID 548 (M): CB 32.474 32.474 34.597 -2.123 RESID 548 (M): H 7.958 7.958 8.889 -0.931 RESID 549 (H): N 116.928 116.928 119.715 -2.787 RESID 549 (H): HA 4.572 4.572 4.464 0.108 RESID 549 (H): C 175.817 175.817 175.891 -0.074 RESID 549 (H): CA 55.746 55.746 58.072 -2.326 RESID 549 (H): CB 28.918 28.918 29.257 -0.339 RESID 549 (H): H 8.059 8.059 8.387 -0.328 RESID 550 (N): N 118.413 118.413 114.952 3.461 RESID 550 (N): HA 4.554 4.554 4.585 -0.031 RESID 550 (N): C 174.738 174.738 176.105 -1.367 RESID 550 (N): CA 53.874 53.874 53.493 0.381 RESID 550 (N): CB 38.883 38.883 38.394 0.489 RESID 550 (N): H 8.222 8.222 8.213 0.009 RESID 551 (Q): N 119.844 119.844 118.869 0.975 RESID 551 (Q): HA 4.217 4.217 4.109 0.108 RESID 551 (Q): C 173.745 173.745 175.409 -1.664 RESID 551 (Q): CA 56.477 56.477 57.165 -0.688 RESID 551 (Q): CB 29.046 29.046 29.502 -0.456 RESID 551 (Q): H 8.336 8.336 7.737 0.599 RESID 552 (D): N 119.497 119.497 116.836 2.661 RESID 552 (D): HA 4.434 4.434 4.758 -0.324 RESID 552 (D): C 173.446 173.446 176.711 -3.265 RESID 552 (D): CA 55.146 55.146 54.646 0.500 RESID 552 (D): CB 41.174 41.174 43.703 -2.529 RESID 552 (D): H 8.192 8.192 8.532 -0.340 RESID 553 (G): N 107.920 107.920 108.053 -0.133 RESID 553 (G): C 175.627 175.627 174.879 0.748 RESID 553 (G): CA 45.791 45.791 45.123 0.668 RESID 553 (G): H 8.114 8.114 7.951 0.163 RESID 554 (L): N 121.436 121.436 118.940 2.496 RESID 554 (L): HA 4.150 4.150 4.043 0.107 RESID 554 (L): C 172.742 172.742 177.454 -4.712 RESID 554 (L): CA 56.520 56.520 57.232 -0.712 RESID 554 (L): CB 42.857 42.857 41.720 1.137 RESID 554 (L): H 8.055 8.055 7.685 0.370 RESID 555 (I): N 117.147 117.147 114.756 2.391 RESID 555 (I): HA 3.947 3.947 3.892 0.055 RESID 555 (I): C 174.354 174.354 176.440 -2.086 RESID 555 (I): CA 62.214 62.214 61.904 0.310 RESID 555 (I): CB 38.447 38.447 37.181 1.266 RESID 555 (I): H 7.946 7.946 7.883 0.063 RESID 556 (C): N 119.354 119.354 123.885 -4.531 RESID 556 (C): HA 4.439 4.439 4.203 0.236 RESID 556 (C): C 174.864 174.864 175.796 -0.932 RESID 556 (C): CA 55.915 55.915 59.879 -3.964 RESID 556 (C): CB 40.902 40.902 27.530 13.372 RESID 556 (C): H 8.193 8.193 8.778 -0.585 RESID 557 (G): N 108.370 108.370 107.466 0.904 RESID 557 (G): C 176.365 176.365 174.043 2.322 RESID 557 (G): CA 45.923 45.923 46.766 -0.843 RESID 557 (G): H 8.112 8.112 8.505 -0.393 RESID 558 (L): N 120.302 120.302 113.654 6.648 RESID 558 (L): HA 4.209 4.209 4.580 -0.371 RESID 558 (L): C 173.387 173.387 174.808 -1.421 RESID 558 (L): CA 55.568 55.568 54.613 0.955 RESID 558 (L): CB 42.943 42.943 42.965 -0.022 RESID 558 (L): H 7.816 7.816 7.583 0.233 RESID 559 (R): N 119.826 119.826 117.448 2.378 RESID 559 (R): HA 4.246 4.246 4.418 -0.172 RESID 559 (R): C 175.047 175.047 174.440 0.607 RESID 559 (R): CA 55.858 55.858 55.789 0.069 RESID 559 (R): CB 30.806 30.806 30.173 0.633 RESID 559 (R): H 7.996 7.996 7.849 0.147 N HA C CA CB H RESID 509 (P): ----- -0.284 -1.843 0.344 0.283 ----- RESID 510 (K): 3.175 0.126 -1.889 -0.658 3.455 0.088 RESID 511 (C): -0.557 -0.118 3.567 -1.547 14.837 -0.476 RESID 512 (N): 2.029 -0.014 ----- -0.375 -0.141 0.710 RESID 513 (P): ----- -0.148 -2.192 -0.274 -0.521 ----- RESID 514 (N): 2.729 -0.109 1.460 0.739 -1.050 0.259 RESID 515 (L): 5.771 0.307 -1.432 -0.498 3.380 -0.343 RESID 516 (H): 1.290 -0.279 0.098 -0.379 -1.634 -1.052 RESID 517 (Y): 2.676 -0.238 -0.695 1.066 1.331 0.657 RESID 518 (W): -3.498 -0.215 -2.201 1.661 -1.438 0.344 RESID 519 (T): -7.355 0.566 1.136 -3.621 1.368 -0.434 RESID 520 (T): 5.369 -0.094 2.718 -0.152 0.905 0.370 RESID 521 (Q): -0.711 -0.004 -0.851 0.103 0.102 0.246 RESID 522 (D): -1.560 0.098 -2.961 -0.307 1.515 -0.550 RESID 523 (E): -3.386 -0.086 -3.301 2.514 2.218 0.022 RESID 524 (G): 0.060 ----- 1.892 0.854 ----- 0.394 RESID 525 (A): -1.276 -0.143 -5.269 1.591 2.595 -0.199 RESID 526 (A): 0.288 0.320 -4.231 0.241 1.525 -0.430 RESID 527 (I): 0.128 -0.137 -2.224 0.025 0.326 0.007 RESID 528 (G): 0.322 ----- 0.938 0.265 ----- -0.268 RESID 529 (A): 0.996 0.107 -4.890 1.021 1.572 0.490 RESID 530 (A): 0.967 0.350 -3.514 2.171 0.466 0.600 RESID 531 (W): 0.407 0.228 -1.253 0.550 3.736 -0.256 RESID 532 (I): 2.271 -0.966 ----- 5.294 -1.156 -0.436 RESID 533 (P): ----- 0.006 -3.756 0.086 0.100 ----- RESID 534 (Y): -3.340 0.162 -1.982 0.271 0.944 -0.626 RESID 535 (F): 2.853 -0.416 -2.439 2.102 1.255 0.383 RESID 536 (G): -4.407 ----- ----- 0.307 ----- -0.706 RESID 537 (P): ----- -0.227 -4.066 1.491 0.871 ----- RESID 538 (A): 1.441 -0.551 -4.730 2.309 -2.037 -0.045 RESID 539 (A): 0.723 -0.883 -5.560 1.855 -1.409 0.546 RESID 540 (E): -3.744 -0.401 -5.691 3.305 1.560 -0.556 RESID 541 (G): -1.171 ----- -0.255 0.881 ----- -1.018 RESID 542 (I): -1.558 0.223 -3.251 -0.253 0.643 -0.307 RESID 543 (Y): 2.854 0.057 -3.612 1.223 3.012 -0.469 RESID 544 (A): -0.103 0.276 -8.098 0.640 1.375 1.112 RESID 545 (E): -2.683 0.075 -5.655 0.109 -0.042 -0.436 RESID 546 (G): -2.670 ----- 1.471 0.405 ----- -0.154 RESID 547 (L): 5.580 -0.485 -3.499 0.836 -0.486 -0.548 RESID 548 (M): 0.057 -0.349 -3.252 -1.059 -2.123 -0.931 RESID 549 (H): -2.787 0.108 -0.074 -2.326 -0.339 -0.328 RESID 550 (N): 3.461 -0.031 -1.367 0.381 0.489 0.009 RESID 551 (Q): 0.975 0.108 -1.664 -0.688 -0.456 0.599 RESID 552 (D): 2.661 -0.324 -3.265 0.500 -2.529 -0.340 RESID 553 (G): -0.133 ----- 0.748 0.668 ----- 0.163 RESID 554 (L): 2.496 0.107 -4.712 -0.712 1.137 0.370 RESID 555 (I): 2.391 0.055 -2.086 0.310 1.266 0.063 RESID 556 (C): -4.531 0.236 -0.932 -3.964 13.372 -0.585 RESID 557 (G): 0.904 ----- 2.322 -0.843 ----- -0.393 RESID 558 (L): 6.648 -0.371 -1.421 0.955 -0.022 0.233 RESID 559 (R): 2.378 -0.172 0.607 0.069 0.633 0.147 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 48 Average Difference: -0.399 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 59 Average Difference: 0.022 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 3.160 ppm Count: 48 Average Difference: 1.941 +/- 2.521 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 52 Average Difference: -0.371 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 3.352 ppm Count: 45 Average Difference: -1.133 +/- 3.190 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 48 Average Difference: 0.075 +/- 0.494 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 123.133 -2.445 RESID 508 (Q): HA 4.590 4.590 4.871 -0.281 RESID 508 (Q): CA 53.781 53.781 53.994 -0.213 RESID 508 (Q): CB 29.074 29.074 29.922 -0.848 RESID 508 (Q): H 8.558 8.558 8.275 0.283 RESID 509 (P): HA 4.322 4.322 4.497 -0.175 RESID 509 (P): C 173.716 173.716 175.996 -2.280 RESID 509 (P): CA 63.284 63.284 62.919 0.365 RESID 509 (P): CB 32.273 32.273 31.623 0.650 RESID 510 (K): N 121.212 121.212 117.349 3.863 RESID 510 (K): HA 4.205 4.205 4.143 0.062 RESID 510 (K): C 173.988 173.988 175.885 -1.897 RESID 510 (K): CA 56.301 56.301 56.508 -0.207 RESID 510 (K): CB 33.419 33.419 30.934 2.485 RESID 510 (K): H 8.322 8.322 8.041 0.281 RESID 511 (C): N 119.342 119.342 118.805 0.537 RESID 511 (C): HA 4.558 4.558 4.623 -0.065 RESID 511 (C): C 176.901 176.901 173.119 3.782 RESID 511 (C): CA 55.516 55.516 57.206 -1.690 RESID 511 (C): CB 41.836 41.836 26.861 14.975 RESID 511 (C): H 8.269 8.269 8.410 -0.141 RESID 512 (N): N 122.311 122.311 118.531 3.780 RESID 512 (N): HA 4.890 4.890 5.184 -0.294 RESID 512 (N): CA 51.259 51.259 50.867 0.391 RESID 512 (N): CB 39.388 39.388 39.423 -0.035 RESID 512 (N): H 8.605 8.605 7.795 0.810 RESID 513 (P): HA 4.295 4.295 4.454 -0.159 RESID 513 (P): C 173.951 173.951 176.219 -2.268 RESID 513 (P): CA 63.657 63.657 62.079 1.578 RESID 513 (P): CB 32.188 32.188 32.557 -0.369 RESID 514 (N): N 117.512 117.512 116.366 1.146 RESID 514 (N): HA 4.539 4.539 4.052 0.487 RESID 514 (N): C 175.348 175.348 175.065 0.283 RESID 514 (N): CA 53.557 53.557 54.806 -1.249 RESID 514 (N): CB 39.195 39.195 38.395 0.800 RESID 514 (N): H 8.288 8.288 8.414 -0.126 RESID 515 (L): N 121.066 121.066 111.711 9.355 RESID 515 (L): HA 4.157 4.157 4.053 0.104 RESID 515 (L): C 173.686 173.686 175.798 -2.112 RESID 515 (L): CA 55.344 55.344 55.770 -0.426 RESID 515 (L): CB 42.525 42.525 39.446 3.079 RESID 515 (L): H 7.773 7.773 8.060 -0.287 RESID 516 (H): N 117.512 117.512 114.977 2.535 RESID 516 (H): HA 4.438 4.438 4.670 -0.232 RESID 516 (H): C 175.736 175.736 176.110 -0.374 RESID 516 (H): CA 55.806 55.806 56.245 -0.439 RESID 516 (H): CB 28.903 28.903 30.681 -1.778 RESID 516 (H): H 8.109 8.109 8.465 -0.356 RESID 517 (Y): N 120.068 120.068 117.540 2.528 RESID 517 (Y): HA 4.206 4.206 4.356 -0.150 RESID 517 (Y): C 174.847 174.847 175.263 -0.416 RESID 517 (Y): CA 59.252 59.252 56.427 2.825 RESID 517 (Y): CB 39.066 39.066 37.767 1.299 RESID 517 (Y): H 8.070 8.070 7.606 0.464 RESID 518 (W): N 118.503 118.503 122.785 -4.282 RESID 518 (W): HA 4.549 4.549 4.719 -0.170 RESID 518 (W): C 174.443 174.443 176.368 -1.925 RESID 518 (W): CA 57.822 57.822 56.044 1.778 RESID 518 (W): CB 29.912 29.912 31.155 -1.243 RESID 518 (W): H 7.641 7.641 7.270 0.371 RESID 519 (T): N 112.242 112.242 120.511 -8.269 RESID 519 (T): HA 4.340 4.340 3.787 0.553 RESID 519 (T): C 175.579 175.579 174.648 0.931 RESID 519 (T): CA 61.791 61.791 65.024 -3.233 RESID 519 (T): CB 70.049 70.049 68.809 1.240 RESID 519 (T): H 7.887 7.887 8.399 -0.512 RESID 520 (T): N 114.383 114.383 109.702 4.681 RESID 520 (T): HA 4.245 4.245 4.276 -0.031 RESID 520 (T): C 175.402 175.402 172.886 2.516 RESID 520 (T): CA 62.140 62.140 62.340 -0.200 RESID 520 (T): CB 69.994 69.994 68.928 1.066 RESID 520 (T): H 7.936 7.936 7.609 0.327 RESID 521 (Q): N 121.482 121.482 122.169 -0.687 RESID 521 (Q): HA 4.167 4.167 4.205 -0.038 RESID 521 (Q): C 174.280 174.280 175.390 -1.110 RESID 521 (Q): CA 56.569 56.569 57.248 -0.679 RESID 521 (Q): CB 29.357 29.357 29.677 -0.320 RESID 521 (Q): H 8.238 8.238 8.018 0.220 RESID 522 (D): N 120.331 120.331 121.841 -1.510 RESID 522 (D): HA 4.436 4.436 4.330 0.106 RESID 522 (D): C 173.622 173.622 176.431 -2.809 RESID 522 (D): CA 55.067 55.067 55.362 -0.295 RESID 522 (D): CB 41.079 41.079 39.725 1.354 RESID 522 (D): H 8.151 8.151 8.664 -0.513 RESID 523 (E): N 120.580 120.580 123.330 -2.750 RESID 523 (E): HA 4.086 4.086 3.977 0.109 RESID 523 (E): C 173.037 173.037 176.210 -3.173 RESID 523 (E): CA 57.580 57.580 54.910 2.670 RESID 523 (E): CB 29.542 29.542 27.156 2.386 RESID 523 (E): H 8.261 8.261 8.079 0.182 RESID 524 (G): N 108.383 108.383 107.632 0.751 RESID 524 (G): C 175.981 175.981 174.335 1.646 RESID 524 (G): CA 45.936 45.936 45.032 0.903 RESID 524 (G): H 8.287 8.287 7.747 0.540 RESID 525 (A): N 122.951 122.951 123.568 -0.617 RESID 525 (A): HA 4.150 4.150 4.289 -0.139 RESID 525 (A): C 172.507 172.507 177.287 -4.780 RESID 525 (A): CA 53.068 53.068 51.275 1.793 RESID 525 (A): CB 19.406 19.406 16.777 2.629 RESID 525 (A): H 7.846 7.846 7.952 -0.106 RESID 526 (A): N 122.022 122.022 121.721 0.301 RESID 526 (A): HA 4.181 4.181 3.867 0.314 RESID 526 (A): C 172.070 172.070 176.324 -4.254 RESID 526 (A): CA 53.158 53.158 52.954 0.204 RESID 526 (A): CB 19.271 19.271 17.841 1.430 RESID 526 (A): H 8.014 8.014 8.399 -0.385 RESID 527 (I): N 118.520 118.520 119.521 -1.001 RESID 527 (I): HA 3.887 3.887 4.064 -0.177 RESID 527 (I): C 173.664 173.664 176.653 -2.989 RESID 527 (I): CA 62.221 62.221 61.851 0.370 RESID 527 (I): CB 38.735 38.735 37.877 0.858 RESID 527 (I): H 7.907 7.907 8.050 -0.143 RESID 528 (G): N 109.901 109.901 109.101 0.800 RESID 528 (G): C 175.853 175.853 174.592 1.261 RESID 528 (G): CA 46.143 46.143 46.105 0.038 RESID 528 (G): H 8.251 8.251 8.269 -0.018 RESID 529 (A): N 122.244 122.244 121.239 1.005 RESID 529 (A): HA 3.997 3.997 3.865 0.132 RESID 529 (A): C 171.603 171.603 176.472 -4.869 RESID 529 (A): CA 54.036 54.036 53.012 1.024 RESID 529 (A): CB 19.173 19.173 17.680 1.493 RESID 529 (A): H 7.968 7.968 7.533 0.435 RESID 530 (A): N 119.150 119.150 118.097 1.053 RESID 530 (A): HA 4.055 4.055 3.712 0.343 RESID 530 (A): C 172.413 172.413 175.943 -3.530 RESID 530 (A): CA 53.591 53.591 51.385 2.206 RESID 530 (A): CB 19.102 19.102 18.665 0.438 RESID 530 (A): H 8.161 8.161 7.496 0.665 RESID 531 (W): N 115.703 115.703 115.644 0.059 RESID 531 (W): HA 4.525 4.525 4.230 0.295 RESID 531 (W): C 173.708 173.708 174.903 -1.195 RESID 531 (W): CA 57.449 57.449 56.941 0.508 RESID 531 (W): CB 30.079 30.079 26.304 3.775 RESID 531 (W): H 7.758 7.758 7.994 -0.236 RESID 532 (I): N 120.648 120.648 118.101 2.547 RESID 532 (I): HA 3.814 3.814 4.372 -0.558 RESID 532 (I): CA 63.978 63.978 58.441 5.537 RESID 532 (I): CB 37.291 37.291 38.272 -0.981 RESID 532 (I): H 7.515 7.515 7.868 -0.353 RESID 533 (P): HA 4.199 4.199 4.231 -0.032 RESID 533 (P): C 173.380 173.380 177.335 -3.955 RESID 533 (P): CA 64.877 64.877 64.645 0.232 RESID 533 (P): CB 31.795 31.795 30.890 0.905 RESID 534 (Y): N 114.701 114.701 117.168 -2.467 RESID 534 (Y): HA 4.127 4.127 4.268 -0.141 RESID 534 (Y): C 174.356 174.356 177.231 -2.875 RESID 534 (Y): CA 60.153 60.153 60.488 -0.335 RESID 534 (Y): CB 38.665 38.665 38.236 0.429 RESID 534 (Y): H 7.558 7.558 7.951 -0.393 RESID 535 (F): N 116.978 116.978 112.440 4.538 RESID 535 (F): HA 4.381 4.381 4.987 -0.606 RESID 535 (F): C 174.160 174.160 176.213 -2.053 RESID 535 (F): CA 59.095 59.095 55.994 3.101 RESID 535 (F): CB 40.607 40.607 39.141 1.466 RESID 535 (F): H 8.003 8.003 7.007 0.996 RESID 536 (G): N 107.091 107.091 112.065 -4.974 RESID 536 (G): CA 47.335 47.335 46.588 0.747 RESID 536 (G): H 8.130 8.130 8.693 -0.563 RESID 537 (P): HA 4.244 4.244 4.607 -0.363 RESID 537 (P): C 171.319 171.319 175.682 -4.363 RESID 537 (P): CA 65.023 65.023 63.351 1.672 RESID 537 (P): CB 31.842 31.842 30.831 1.011 RESID 538 (A): N 120.335 120.335 118.795 1.540 RESID 538 (A): HA 4.104 4.104 4.598 -0.494 RESID 538 (A): C 171.431 171.431 176.311 -4.880 RESID 538 (A): CA 54.534 54.534 52.180 2.354 RESID 538 (A): CB 18.866 18.866 20.610 -1.744 RESID 538 (A): H 7.913 7.913 7.976 -0.063 RESID 539 (A): N 120.016 120.016 119.403 0.613 RESID 539 (A): HA 3.916 3.916 4.776 -0.860 RESID 539 (A): C 171.593 171.593 177.038 -5.445 RESID 539 (A): CA 54.669 54.669 52.798 1.871 RESID 539 (A): CB 18.929 18.929 20.349 -1.420 RESID 539 (A): H 8.105 8.105 7.519 0.586 RESID 540 (E): N 116.288 116.288 120.887 -4.599 RESID 540 (E): HA 3.922 3.922 4.417 -0.495 RESID 540 (E): C 171.649 171.649 177.063 -5.414 RESID 540 (E): CA 59.055 59.055 56.224 2.831 RESID 540 (E): CB 29.335 29.335 27.741 1.595 RESID 540 (E): H 8.081 8.081 8.571 -0.490 RESID 541 (G): N 107.262 107.262 108.993 -1.731 RESID 541 (G): C 174.868 174.868 174.968 -0.100 RESID 541 (G): CA 46.506 46.506 45.699 0.807 RESID 541 (G): H 8.063 8.063 9.161 -1.098 RESID 542 (I): N 120.614 120.614 121.394 -0.780 RESID 542 (I): HA 3.760 3.760 3.591 0.169 RESID 542 (I): C 173.000 173.000 176.206 -3.206 RESID 542 (I): CA 64.103 64.103 63.833 0.270 RESID 542 (I): CB 38.394 38.394 37.813 0.581 RESID 542 (I): H 7.843 7.843 8.068 -0.225 RESID 543 (Y): N 120.210 120.210 117.312 2.898 RESID 543 (Y): HA 4.178 4.178 4.127 0.051 RESID 543 (Y): C 173.268 173.268 176.853 -3.585 RESID 543 (Y): CA 60.547 60.547 59.396 1.151 RESID 543 (Y): CB 38.923 38.923 35.876 3.047 RESID 543 (Y): H 8.027 8.027 8.452 -0.425 RESID 544 (A): N 121.025 121.025 121.234 -0.209 RESID 544 (A): HA 3.953 3.953 3.764 0.189 RESID 544 (A): C 171.072 171.072 179.215 -8.143 RESID 544 (A): CA 54.440 54.440 53.925 0.515 RESID 544 (A): CB 19.028 19.028 17.733 1.295 RESID 544 (A): H 8.079 8.079 7.119 0.960 RESID 545 (E): N 116.132 116.132 119.487 -3.355 RESID 545 (E): HA 4.096 4.096 4.040 0.056 RESID 545 (E): C 172.525 172.525 178.239 -5.714 RESID 545 (E): CA 57.355 57.355 57.427 -0.072 RESID 545 (E): CB 29.517 29.517 29.867 -0.350 RESID 545 (E): H 7.880 7.880 8.222 -0.342 RESID 546 (G): N 107.283 107.283 110.033 -2.750 RESID 546 (G): C 175.638 175.638 174.140 1.498 RESID 546 (G): CA 46.241 46.241 45.852 0.389 RESID 546 (G): H 8.028 8.028 8.180 -0.152 RESID 547 (L): N 119.944 119.944 115.558 4.386 RESID 547 (L): HA 4.127 4.127 4.659 -0.532 RESID 547 (L): C 172.747 172.747 176.173 -3.426 RESID 547 (L): CA 56.418 56.418 55.536 0.882 RESID 547 (L): CB 42.717 42.717 42.799 -0.082 RESID 547 (L): H 7.865 7.865 8.350 -0.485 RESID 548 (M): N 115.796 115.796 112.761 3.035 RESID 548 (M): HA 4.231 4.231 4.666 -0.435 RESID 548 (M): C 173.854 173.854 176.344 -2.490 RESID 548 (M): CA 55.914 55.914 56.719 -0.805 RESID 548 (M): CB 32.474 32.474 33.392 -0.919 RESID 548 (M): H 7.958 7.958 8.608 -0.650 RESID 549 (H): N 116.928 116.928 120.375 -3.447 RESID 549 (H): HA 4.572 4.572 4.484 0.088 RESID 549 (H): C 175.817 175.817 176.335 -0.518 RESID 549 (H): CA 55.746 55.746 58.673 -2.927 RESID 549 (H): CB 28.918 28.918 29.090 -0.172 RESID 549 (H): H 8.059 8.059 8.480 -0.421 RESID 550 (N): N 118.413 118.413 115.531 2.882 RESID 550 (N): HA 4.554 4.554 4.665 -0.111 RESID 550 (N): C 174.738 174.738 175.751 -1.013 RESID 550 (N): CA 53.874 53.874 52.911 0.963 RESID 550 (N): CB 38.883 38.883 37.805 1.078 RESID 550 (N): H 8.222 8.222 8.568 -0.346 RESID 551 (Q): N 119.844 119.844 119.922 -0.078 RESID 551 (Q): HA 4.217 4.217 4.161 0.056 RESID 551 (Q): C 173.745 173.745 175.830 -2.085 RESID 551 (Q): CA 56.477 56.477 56.745 -0.268 RESID 551 (Q): CB 29.046 29.046 28.972 0.074 RESID 551 (Q): H 8.336 8.336 7.880 0.456 RESID 552 (D): N 119.497 119.497 117.203 2.294 RESID 552 (D): HA 4.434 4.434 4.706 -0.272 RESID 552 (D): C 173.446 173.446 176.419 -2.973 RESID 552 (D): CA 55.146 55.146 54.257 0.889 RESID 552 (D): CB 41.174 41.174 42.878 -1.704 RESID 552 (D): H 8.192 8.192 8.435 -0.243 RESID 553 (G): N 107.920 107.920 107.091 0.829 RESID 553 (G): C 175.627 175.627 174.782 0.845 RESID 553 (G): CA 45.791 45.791 44.950 0.841 RESID 553 (G): H 8.114 8.114 7.760 0.354 RESID 554 (L): N 121.436 121.436 117.892 3.544 RESID 554 (L): HA 4.150 4.150 4.067 0.083 RESID 554 (L): C 172.742 172.742 177.427 -4.685 RESID 554 (L): CA 56.520 56.520 56.744 -0.224 RESID 554 (L): CB 42.857 42.857 41.429 1.427 RESID 554 (L): H 8.055 8.055 7.760 0.295 RESID 555 (I): N 117.147 117.147 115.178 1.969 RESID 555 (I): HA 3.947 3.947 3.868 0.079 RESID 555 (I): C 174.354 174.354 176.341 -1.987 RESID 555 (I): CA 62.214 62.214 61.627 0.587 RESID 555 (I): CB 38.447 38.447 35.377 3.070 RESID 555 (I): H 7.946 7.946 7.940 0.006 RESID 556 (C): N 119.354 119.354 124.579 -5.225 RESID 556 (C): HA 4.439 4.439 4.263 0.176 RESID 556 (C): C 174.864 174.864 176.359 -1.495 RESID 556 (C): CA 55.915 55.915 61.059 -5.144 RESID 556 (C): CB 40.902 40.902 27.513 13.389 RESID 556 (C): H 8.193 8.193 8.731 -0.538 RESID 557 (G): N 108.370 108.370 108.509 -0.139 RESID 557 (G): C 176.365 176.365 174.496 1.869 RESID 557 (G): CA 45.923 45.923 45.980 -0.057 RESID 557 (G): H 8.112 8.112 8.309 -0.197 RESID 558 (L): N 120.302 120.302 113.212 7.090 RESID 558 (L): HA 4.209 4.209 4.681 -0.472 RESID 558 (L): C 173.387 173.387 174.895 -1.508 RESID 558 (L): CA 55.568 55.568 54.975 0.593 RESID 558 (L): CB 42.943 42.943 43.626 -0.683 RESID 558 (L): H 7.816 7.816 7.522 0.294 RESID 559 (R): N 119.826 119.826 117.982 1.844 RESID 559 (R): HA 4.246 4.246 4.317 -0.071 RESID 559 (R): C 175.047 175.047 174.323 0.724 RESID 559 (R): CA 55.858 55.858 55.999 -0.141 RESID 559 (R): CB 30.806 30.806 29.401 1.405 RESID 559 (R): H 7.996 7.996 8.071 -0.075 N HA C CA CB H RESID 509 (P): ----- -0.175 -2.280 0.365 0.650 ----- RESID 510 (K): 3.863 0.062 -1.897 -0.207 2.485 0.281 RESID 511 (C): 0.537 -0.065 3.782 -1.690 14.975 -0.141 RESID 512 (N): 3.780 -0.294 ----- 0.391 -0.035 0.810 RESID 513 (P): ----- -0.159 -2.268 1.578 -0.369 ----- RESID 514 (N): 1.146 0.487 0.283 -1.249 0.800 -0.126 RESID 515 (L): 9.355 0.104 -2.112 -0.426 3.079 -0.287 RESID 516 (H): 2.535 -0.232 -0.374 -0.439 -1.778 -0.356 RESID 517 (Y): 2.528 -0.150 -0.416 2.825 1.299 0.464 RESID 518 (W): -4.282 -0.170 -1.925 1.778 -1.243 0.371 RESID 519 (T): -8.269 0.553 0.931 -3.233 1.240 -0.512 RESID 520 (T): 4.681 -0.031 2.516 -0.200 1.066 0.327 RESID 521 (Q): -0.687 -0.038 -1.110 -0.679 -0.320 0.220 RESID 522 (D): -1.510 0.106 -2.809 -0.295 1.354 -0.513 RESID 523 (E): -2.750 0.109 -3.173 2.670 2.386 0.182 RESID 524 (G): 0.751 ----- 1.646 0.903 ----- 0.540 RESID 525 (A): -0.617 -0.139 -4.780 1.793 2.629 -0.106 RESID 526 (A): 0.301 0.314 -4.254 0.204 1.430 -0.385 RESID 527 (I): -1.001 -0.177 -2.989 0.370 0.858 -0.143 RESID 528 (G): 0.800 ----- 1.261 0.038 ----- -0.018 RESID 529 (A): 1.005 0.132 -4.869 1.024 1.493 0.435 RESID 530 (A): 1.053 0.343 -3.530 2.206 0.438 0.665 RESID 531 (W): 0.059 0.295 -1.195 0.508 3.775 -0.236 RESID 532 (I): 2.547 -0.558 ----- 5.537 -0.981 -0.353 RESID 533 (P): ----- -0.032 -3.955 0.232 0.905 ----- RESID 534 (Y): -2.467 -0.141 -2.875 -0.335 0.429 -0.393 RESID 535 (F): 4.538 -0.606 -2.053 3.101 1.466 0.996 RESID 536 (G): -4.974 ----- ----- 0.747 ----- -0.563 RESID 537 (P): ----- -0.363 -4.363 1.672 1.011 ----- RESID 538 (A): 1.540 -0.494 -4.880 2.354 -1.744 -0.063 RESID 539 (A): 0.613 -0.860 -5.445 1.871 -1.420 0.586 RESID 540 (E): -4.599 -0.495 -5.414 2.831 1.595 -0.490 RESID 541 (G): -1.731 ----- -0.100 0.807 ----- -1.098 RESID 542 (I): -0.780 0.169 -3.206 0.270 0.581 -0.225 RESID 543 (Y): 2.898 0.051 -3.585 1.151 3.047 -0.425 RESID 544 (A): -0.209 0.189 -8.143 0.515 1.295 0.960 RESID 545 (E): -3.355 0.056 -5.714 -0.072 -0.350 -0.342 RESID 546 (G): -2.750 ----- 1.498 0.389 ----- -0.152 RESID 547 (L): 4.386 -0.532 -3.426 0.882 -0.082 -0.485 RESID 548 (M): 3.035 -0.435 -2.490 -0.805 -0.919 -0.650 RESID 549 (H): -3.447 0.088 -0.518 -2.927 -0.172 -0.421 RESID 550 (N): 2.882 -0.111 -1.013 0.963 1.078 -0.346 RESID 551 (Q): -0.078 0.056 -2.085 -0.268 0.074 0.456 RESID 552 (D): 2.294 -0.272 -2.973 0.889 -1.704 -0.243 RESID 553 (G): 0.829 ----- 0.845 0.841 ----- 0.354 RESID 554 (L): 3.544 0.083 -4.685 -0.224 1.427 0.295 RESID 555 (I): 1.969 0.079 -1.987 0.587 3.070 0.006 RESID 556 (C): -5.225 0.176 -1.495 -5.144 13.389 -0.538 RESID 557 (G): -0.139 ----- 1.869 -0.057 ----- -0.197 RESID 558 (L): 7.090 -0.472 -1.508 0.593 -0.683 0.294 RESID 559 (R): 1.844 -0.071 0.724 -0.141 1.405 -0.075 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 48 Average Difference: -0.439 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 59 Average Difference: 0.031 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 3.152 ppm Count: 48 Average Difference: 2.011 +/- 2.452 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 52 Average Difference: -0.467 +/- 1.651 ppm DATA CS_STAT_INFO CB RMS: 3.357 ppm Count: 45 Average Difference: -1.291 +/- 3.134 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 48 Average Difference: 0.028 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 122.367 -1.679 RESID 508 (Q): HA 4.590 4.590 4.650 -0.060 RESID 508 (Q): CA 53.781 53.781 53.795 -0.014 RESID 508 (Q): CB 29.074 29.074 29.481 -0.407 RESID 508 (Q): H 8.558 8.558 8.278 0.280 RESID 509 (P): HA 4.322 4.322 4.487 -0.165 RESID 509 (P): C 173.716 173.716 176.170 -2.454 RESID 509 (P): CA 63.284 63.284 62.669 0.615 RESID 509 (P): CB 32.273 32.273 31.878 0.394 RESID 510 (K): N 121.212 121.212 115.815 5.397 RESID 510 (K): HA 4.205 4.205 4.023 0.182 RESID 510 (K): C 173.988 173.988 175.131 -1.143 RESID 510 (K): CA 56.301 56.301 57.636 -1.335 RESID 510 (K): CB 33.419 33.419 30.514 2.905 RESID 510 (K): H 8.322 8.322 8.274 0.048 RESID 511 (C): N 119.342 119.342 112.040 7.302 RESID 511 (C): HA 4.558 4.558 4.692 -0.134 RESID 511 (C): C 176.901 176.901 173.420 3.481 RESID 511 (C): CA 55.516 55.516 56.863 -1.347 RESID 511 (C): CB 41.836 41.836 26.800 15.036 RESID 511 (C): H 8.269 8.269 8.035 0.234 RESID 512 (N): N 122.311 122.311 119.871 2.440 RESID 512 (N): HA 4.890 4.890 5.192 -0.302 RESID 512 (N): CA 51.259 51.259 51.128 0.131 RESID 512 (N): CB 39.388 39.388 39.784 -0.396 RESID 512 (N): H 8.605 8.605 7.842 0.763 RESID 513 (P): HA 4.295 4.295 4.431 -0.136 RESID 513 (P): C 173.951 173.951 176.379 -2.428 RESID 513 (P): CA 63.657 63.657 64.107 -0.450 RESID 513 (P): CB 32.188 32.188 32.546 -0.358 RESID 514 (N): N 117.512 117.512 113.156 4.356 RESID 514 (N): HA 4.539 4.539 4.812 -0.273 RESID 514 (N): C 175.348 175.348 173.765 1.583 RESID 514 (N): CA 53.557 53.557 53.386 0.171 RESID 514 (N): CB 39.195 39.195 41.267 -2.072 RESID 514 (N): H 8.288 8.288 7.977 0.311 RESID 515 (L): N 121.066 121.066 115.496 5.570 RESID 515 (L): HA 4.157 4.157 3.869 0.288 RESID 515 (L): C 173.686 173.686 175.355 -1.669 RESID 515 (L): CA 55.344 55.344 55.641 -0.297 RESID 515 (L): CB 42.525 42.525 39.775 2.751 RESID 515 (L): H 7.773 7.773 7.713 0.060 RESID 516 (H): N 117.512 117.512 116.189 1.323 RESID 516 (H): HA 4.438 4.438 4.627 -0.189 RESID 516 (H): C 175.736 175.736 176.083 -0.347 RESID 516 (H): CA 55.806 55.806 57.167 -1.361 RESID 516 (H): CB 28.903 28.903 30.959 -2.056 RESID 516 (H): H 8.109 8.109 8.479 -0.370 RESID 517 (Y): N 120.068 120.068 117.496 2.572 RESID 517 (Y): HA 4.206 4.206 4.454 -0.247 RESID 517 (Y): C 174.847 174.847 175.193 -0.346 RESID 517 (Y): CA 59.252 59.252 56.664 2.588 RESID 517 (Y): CB 39.066 39.066 37.799 1.267 RESID 517 (Y): H 8.070 8.070 7.515 0.555 RESID 518 (W): N 118.503 118.503 122.582 -4.079 RESID 518 (W): HA 4.549 4.549 4.737 -0.188 RESID 518 (W): C 174.443 174.443 176.374 -1.931 RESID 518 (W): CA 57.822 57.822 56.018 1.804 RESID 518 (W): CB 29.912 29.912 31.299 -1.387 RESID 518 (W): H 7.641 7.641 7.186 0.455 RESID 519 (T): N 112.242 112.242 120.084 -7.842 RESID 519 (T): HA 4.340 4.340 3.770 0.570 RESID 519 (T): C 175.579 175.579 174.408 1.171 RESID 519 (T): CA 61.791 61.791 65.266 -3.475 RESID 519 (T): CB 70.049 70.049 68.640 1.409 RESID 519 (T): H 7.887 7.887 8.372 -0.485 RESID 520 (T): N 114.383 114.383 109.319 5.064 RESID 520 (T): HA 4.245 4.245 4.284 -0.039 RESID 520 (T): C 175.402 175.402 172.588 2.814 RESID 520 (T): CA 62.140 62.140 62.258 -0.118 RESID 520 (T): CB 69.994 69.994 69.120 0.874 RESID 520 (T): H 7.936 7.936 7.529 0.407 RESID 521 (Q): N 121.482 121.482 122.038 -0.556 RESID 521 (Q): HA 4.167 4.167 4.157 0.010 RESID 521 (Q): C 174.280 174.280 175.191 -0.911 RESID 521 (Q): CA 56.569 56.569 56.562 0.007 RESID 521 (Q): CB 29.357 29.357 29.243 0.114 RESID 521 (Q): H 8.238 8.238 7.981 0.257 RESID 522 (D): N 120.331 120.331 121.906 -1.575 RESID 522 (D): HA 4.436 4.436 4.344 0.092 RESID 522 (D): C 173.622 173.622 176.484 -2.862 RESID 522 (D): CA 55.067 55.067 55.520 -0.453 RESID 522 (D): CB 41.079 41.079 39.668 1.411 RESID 522 (D): H 8.151 8.151 8.694 -0.543 RESID 523 (E): N 120.580 120.580 123.309 -2.729 RESID 523 (E): HA 4.086 4.086 4.116 -0.030 RESID 523 (E): C 173.037 173.037 176.515 -3.478 RESID 523 (E): CA 57.580 57.580 55.092 2.488 RESID 523 (E): CB 29.542 29.542 27.223 2.319 RESID 523 (E): H 8.261 8.261 8.147 0.114 RESID 524 (G): N 108.383 108.383 109.242 -0.859 RESID 524 (G): C 175.981 175.981 174.026 1.955 RESID 524 (G): CA 45.936 45.936 45.278 0.658 RESID 524 (G): H 8.287 8.287 7.945 0.342 RESID 525 (A): N 122.951 122.951 123.453 -0.502 RESID 525 (A): HA 4.150 4.150 4.356 -0.206 RESID 525 (A): C 172.507 172.507 177.353 -4.846 RESID 525 (A): CA 53.068 53.068 50.995 2.074 RESID 525 (A): CB 19.406 19.406 16.697 2.709 RESID 525 (A): H 7.846 7.846 7.759 0.087 RESID 526 (A): N 122.022 122.022 121.788 0.234 RESID 526 (A): HA 4.181 4.181 3.897 0.284 RESID 526 (A): C 172.070 172.070 176.367 -4.297 RESID 526 (A): CA 53.158 53.158 52.982 0.176 RESID 526 (A): CB 19.271 19.271 17.870 1.401 RESID 526 (A): H 8.014 8.014 8.372 -0.358 RESID 527 (I): N 118.520 118.520 119.488 -0.968 RESID 527 (I): HA 3.887 3.887 4.095 -0.208 RESID 527 (I): C 173.664 173.664 176.681 -3.017 RESID 527 (I): CA 62.221 62.221 61.831 0.390 RESID 527 (I): CB 38.735 38.735 37.921 0.814 RESID 527 (I): H 7.907 7.907 8.017 -0.110 RESID 528 (G): N 109.901 109.901 109.056 0.845 RESID 528 (G): C 175.853 175.853 174.621 1.232 RESID 528 (G): CA 46.143 46.143 46.166 -0.023 RESID 528 (G): H 8.251 8.251 8.294 -0.043 RESID 529 (A): N 122.244 122.244 121.335 0.909 RESID 529 (A): HA 3.997 3.997 3.904 0.093 RESID 529 (A): C 171.603 171.603 176.500 -4.897 RESID 529 (A): CA 54.036 54.036 53.023 1.013 RESID 529 (A): CB 19.173 19.173 17.623 1.550 RESID 529 (A): H 7.968 7.968 7.535 0.433 RESID 530 (A): N 119.150 119.150 118.211 0.939 RESID 530 (A): HA 4.055 4.055 3.751 0.304 RESID 530 (A): C 172.413 172.413 176.010 -3.597 RESID 530 (A): CA 53.591 53.591 51.451 2.140 RESID 530 (A): CB 19.102 19.102 18.682 0.420 RESID 530 (A): H 8.161 8.161 7.576 0.585 RESID 531 (W): N 115.703 115.703 115.661 0.042 RESID 531 (W): HA 4.525 4.525 4.297 0.228 RESID 531 (W): C 173.708 173.708 175.019 -1.311 RESID 531 (W): CA 57.449 57.449 56.992 0.457 RESID 531 (W): CB 30.079 30.079 26.353 3.726 RESID 531 (W): H 7.758 7.758 8.031 -0.273 RESID 532 (I): N 120.648 120.648 118.327 2.321 RESID 532 (I): HA 3.814 3.814 4.817 -1.003 RESID 532 (I): CA 63.978 63.978 58.786 5.192 RESID 532 (I): CB 37.291 37.291 38.492 -1.201 RESID 532 (I): H 7.515 7.515 8.011 -0.496 RESID 533 (P): HA 4.199 4.199 4.260 -0.061 RESID 533 (P): C 173.380 173.380 177.241 -3.861 RESID 533 (P): CA 64.877 64.877 65.259 -0.382 RESID 533 (P): CB 31.795 31.795 31.120 0.675 RESID 534 (Y): N 114.701 114.701 117.489 -2.788 RESID 534 (Y): HA 4.127 4.127 4.335 -0.208 RESID 534 (Y): C 174.356 174.356 176.890 -2.534 RESID 534 (Y): CA 60.153 60.153 60.461 -0.307 RESID 534 (Y): CB 38.665 38.665 38.379 0.286 RESID 534 (Y): H 7.558 7.558 8.265 -0.707 RESID 535 (F): N 116.978 116.978 114.609 2.369 RESID 535 (F): HA 4.381 4.381 4.765 -0.384 RESID 535 (F): C 174.160 174.160 176.675 -2.515 RESID 535 (F): CA 59.095 59.095 57.197 1.898 RESID 535 (F): CB 40.607 40.607 40.264 0.343 RESID 535 (F): H 8.003 8.003 7.964 0.039 RESID 536 (G): N 107.091 107.091 111.210 -4.119 RESID 536 (G): CA 47.335 47.335 47.307 0.028 RESID 536 (G): H 8.130 8.130 9.009 -0.879 RESID 537 (P): HA 4.244 4.244 4.681 -0.437 RESID 537 (P): C 171.319 171.319 175.604 -4.285 RESID 537 (P): CA 65.023 65.023 63.260 1.764 RESID 537 (P): CB 31.842 31.842 31.177 0.665 RESID 538 (A): N 120.335 120.335 117.491 2.844 RESID 538 (A): HA 4.104 4.104 4.468 -0.364 RESID 538 (A): C 171.431 171.431 176.248 -4.817 RESID 538 (A): CA 54.534 54.534 51.963 2.571 RESID 538 (A): CB 18.866 18.866 20.514 -1.648 RESID 538 (A): H 7.913 7.913 7.843 0.070 RESID 539 (A): N 120.016 120.016 119.372 0.644 RESID 539 (A): HA 3.916 3.916 4.789 -0.873 RESID 539 (A): C 171.593 171.593 177.145 -5.552 RESID 539 (A): CA 54.669 54.669 52.688 1.981 RESID 539 (A): CB 18.929 18.929 20.449 -1.520 RESID 539 (A): H 8.105 8.105 7.429 0.676 RESID 540 (E): N 116.288 116.288 120.068 -3.780 RESID 540 (E): HA 3.922 3.922 4.349 -0.427 RESID 540 (E): C 171.649 171.649 177.353 -5.704 RESID 540 (E): CA 59.055 59.055 55.704 3.351 RESID 540 (E): CB 29.335 29.335 27.711 1.624 RESID 540 (E): H 8.081 8.081 8.550 -0.469 RESID 541 (G): N 107.262 107.262 109.060 -1.798 RESID 541 (G): C 174.868 174.868 174.788 0.080 RESID 541 (G): CA 46.506 46.506 45.616 0.890 RESID 541 (G): H 8.063 8.063 9.102 -1.039 RESID 542 (I): N 120.614 120.614 120.940 -0.326 RESID 542 (I): HA 3.760 3.760 3.558 0.202 RESID 542 (I): C 173.000 173.000 176.458 -3.458 RESID 542 (I): CA 64.103 64.103 63.882 0.221 RESID 542 (I): CB 38.394 38.394 37.867 0.527 RESID 542 (I): H 7.843 7.843 7.938 -0.095 RESID 543 (Y): N 120.210 120.210 117.424 2.786 RESID 543 (Y): HA 4.178 4.178 4.096 0.082 RESID 543 (Y): C 173.268 173.268 176.932 -3.664 RESID 543 (Y): CA 60.547 60.547 59.570 0.977 RESID 543 (Y): CB 38.923 38.923 35.993 2.930 RESID 543 (Y): H 8.027 8.027 8.479 -0.452 RESID 544 (A): N 121.025 121.025 121.152 -0.127 RESID 544 (A): HA 3.953 3.953 3.809 0.144 RESID 544 (A): C 171.072 171.072 179.205 -8.133 RESID 544 (A): CA 54.440 54.440 53.942 0.498 RESID 544 (A): CB 19.028 19.028 17.671 1.357 RESID 544 (A): H 8.079 8.079 7.215 0.864 RESID 545 (E): N 116.132 116.132 119.421 -3.289 RESID 545 (E): HA 4.096 4.096 4.040 0.056 RESID 545 (E): C 172.525 172.525 178.234 -5.709 RESID 545 (E): CA 57.355 57.355 57.450 -0.095 RESID 545 (E): CB 29.517 29.517 29.874 -0.357 RESID 545 (E): H 7.880 7.880 8.259 -0.379 RESID 546 (G): N 107.283 107.283 109.908 -2.625 RESID 546 (G): C 175.638 175.638 174.304 1.334 RESID 546 (G): CA 46.241 46.241 45.827 0.414 RESID 546 (G): H 8.028 8.028 8.202 -0.174 RESID 547 (L): N 119.944 119.944 114.801 5.143 RESID 547 (L): HA 4.127 4.127 4.660 -0.533 RESID 547 (L): C 172.747 172.747 176.025 -3.278 RESID 547 (L): CA 56.418 56.418 55.485 0.933 RESID 547 (L): CB 42.717 42.717 42.639 0.078 RESID 547 (L): H 7.865 7.865 8.105 -0.240 RESID 548 (M): N 115.796 115.796 112.740 3.056 RESID 548 (M): HA 4.231 4.231 4.660 -0.429 RESID 548 (M): C 173.854 173.854 175.536 -1.682 RESID 548 (M): CA 55.914 55.914 56.453 -0.539 RESID 548 (M): CB 32.474 32.474 33.541 -1.067 RESID 548 (M): H 7.958 7.958 8.624 -0.666 RESID 549 (H): N 116.928 116.928 120.547 -3.619 RESID 549 (H): HA 4.572 4.572 4.499 0.073 RESID 549 (H): C 175.817 175.817 176.269 -0.452 RESID 549 (H): CA 55.746 55.746 59.244 -3.498 RESID 549 (H): CB 28.918 28.918 28.871 0.047 RESID 549 (H): H 8.059 8.059 8.793 -0.734 RESID 550 (N): N 118.413 118.413 115.823 2.590 RESID 550 (N): HA 4.554 4.554 4.642 -0.088 RESID 550 (N): C 174.738 174.738 175.680 -0.942 RESID 550 (N): CA 53.874 53.874 52.704 1.170 RESID 550 (N): CB 38.883 38.883 37.724 1.159 RESID 550 (N): H 8.222 8.222 8.664 -0.442 RESID 551 (Q): N 119.844 119.844 119.855 -0.011 RESID 551 (Q): HA 4.217 4.217 4.133 0.084 RESID 551 (Q): C 173.745 173.745 175.921 -2.176 RESID 551 (Q): CA 56.477 56.477 56.824 -0.347 RESID 551 (Q): CB 29.046 29.046 29.151 -0.105 RESID 551 (Q): H 8.336 8.336 7.914 0.422 RESID 552 (D): N 119.497 119.497 117.187 2.310 RESID 552 (D): HA 4.434 4.434 4.651 -0.217 RESID 552 (D): C 173.446 173.446 176.588 -3.142 RESID 552 (D): CA 55.146 55.146 54.654 0.492 RESID 552 (D): CB 41.174 41.174 43.070 -1.896 RESID 552 (D): H 8.192 8.192 8.434 -0.242 RESID 553 (G): N 107.920 107.920 107.647 0.273 RESID 553 (G): C 175.627 175.627 175.337 0.290 RESID 553 (G): CA 45.791 45.791 44.959 0.832 RESID 553 (G): H 8.114 8.114 7.946 0.168 RESID 554 (L): N 121.436 121.436 117.904 3.532 RESID 554 (L): HA 4.150 4.150 4.099 0.051 RESID 554 (L): C 172.742 172.742 177.299 -4.557 RESID 554 (L): CA 56.520 56.520 56.445 0.075 RESID 554 (L): CB 42.857 42.857 41.949 0.908 RESID 554 (L): H 8.055 8.055 7.710 0.345 RESID 555 (I): N 117.147 117.147 115.027 2.120 RESID 555 (I): HA 3.947 3.947 3.875 0.072 RESID 555 (I): C 174.354 174.354 176.698 -2.344 RESID 555 (I): CA 62.214 62.214 61.288 0.926 RESID 555 (I): CB 38.447 38.447 36.925 1.522 RESID 555 (I): H 7.946 7.946 7.745 0.201 RESID 556 (C): N 119.354 119.354 125.449 -6.095 RESID 556 (C): HA 4.439 4.439 4.288 0.151 RESID 556 (C): C 174.864 174.864 176.091 -1.227 RESID 556 (C): CA 55.915 55.915 60.289 -4.374 RESID 556 (C): CB 40.902 40.902 28.089 12.813 RESID 556 (C): H 8.193 8.193 8.898 -0.705 RESID 557 (G): N 108.370 108.370 107.045 1.325 RESID 557 (G): C 176.365 176.365 173.872 2.493 RESID 557 (G): CA 45.923 45.923 45.314 0.609 RESID 557 (G): H 8.112 8.112 8.338 -0.226 RESID 558 (L): N 120.302 120.302 116.689 3.613 RESID 558 (L): HA 4.209 4.209 4.490 -0.281 RESID 558 (L): C 173.387 173.387 175.059 -1.672 RESID 558 (L): CA 55.568 55.568 54.930 0.638 RESID 558 (L): CB 42.943 42.943 42.238 0.705 RESID 558 (L): H 7.816 7.816 7.702 0.114 RESID 559 (R): N 119.826 119.826 117.341 2.485 RESID 559 (R): HA 4.246 4.246 4.018 0.228 RESID 559 (R): C 175.047 175.047 175.056 -0.009 RESID 559 (R): CA 55.858 55.858 57.203 -1.345 RESID 559 (R): CB 30.806 30.806 28.698 2.108 RESID 559 (R): H 7.996 7.996 8.178 -0.182 N HA C CA CB H RESID 509 (P): ----- -0.165 -2.454 0.615 0.394 ----- RESID 510 (K): 5.397 0.182 -1.143 -1.335 2.905 0.048 RESID 511 (C): 7.302 -0.134 3.481 -1.347 15.036 0.234 RESID 512 (N): 2.440 -0.302 ----- 0.131 -0.396 0.763 RESID 513 (P): ----- -0.136 -2.428 -0.450 -0.358 ----- RESID 514 (N): 4.356 -0.273 1.583 0.171 -2.072 0.311 RESID 515 (L): 5.570 0.288 -1.669 -0.297 2.751 0.060 RESID 516 (H): 1.323 -0.189 -0.347 -1.361 -2.056 -0.370 RESID 517 (Y): 2.572 -0.247 -0.346 2.588 1.267 0.555 RESID 518 (W): -4.079 -0.188 -1.931 1.804 -1.387 0.455 RESID 519 (T): -7.842 0.570 1.171 -3.475 1.409 -0.485 RESID 520 (T): 5.064 -0.039 2.814 -0.118 0.874 0.407 RESID 521 (Q): -0.556 0.010 -0.911 0.007 0.114 0.257 RESID 522 (D): -1.575 0.092 -2.862 -0.453 1.411 -0.543 RESID 523 (E): -2.729 -0.030 -3.478 2.488 2.319 0.114 RESID 524 (G): -0.859 ----- 1.955 0.658 ----- 0.342 RESID 525 (A): -0.502 -0.206 -4.846 2.074 2.709 0.087 RESID 526 (A): 0.234 0.284 -4.297 0.176 1.401 -0.358 RESID 527 (I): -0.968 -0.208 -3.017 0.390 0.814 -0.110 RESID 528 (G): 0.845 ----- 1.232 -0.023 ----- -0.043 RESID 529 (A): 0.909 0.093 -4.897 1.013 1.550 0.433 RESID 530 (A): 0.939 0.304 -3.597 2.140 0.420 0.585 RESID 531 (W): 0.042 0.228 -1.311 0.457 3.726 -0.273 RESID 532 (I): 2.321 -1.003 ----- 5.192 -1.201 -0.496 RESID 533 (P): ----- -0.061 -3.861 -0.382 0.675 ----- RESID 534 (Y): -2.788 -0.208 -2.534 -0.307 0.286 -0.707 RESID 535 (F): 2.369 -0.384 -2.515 1.898 0.343 0.039 RESID 536 (G): -4.119 ----- ----- 0.028 ----- -0.879 RESID 537 (P): ----- -0.437 -4.285 1.764 0.665 ----- RESID 538 (A): 2.844 -0.364 -4.817 2.571 -1.648 0.070 RESID 539 (A): 0.644 -0.873 -5.552 1.981 -1.520 0.676 RESID 540 (E): -3.780 -0.427 -5.704 3.351 1.624 -0.469 RESID 541 (G): -1.798 ----- 0.080 0.890 ----- -1.039 RESID 542 (I): -0.326 0.202 -3.458 0.221 0.527 -0.095 RESID 543 (Y): 2.786 0.082 -3.664 0.977 2.930 -0.452 RESID 544 (A): -0.127 0.144 -8.133 0.498 1.357 0.864 RESID 545 (E): -3.289 0.056 -5.709 -0.095 -0.357 -0.379 RESID 546 (G): -2.625 ----- 1.334 0.414 ----- -0.174 RESID 547 (L): 5.143 -0.533 -3.278 0.933 0.078 -0.240 RESID 548 (M): 3.056 -0.429 -1.682 -0.539 -1.067 -0.666 RESID 549 (H): -3.619 0.073 -0.452 -3.498 0.047 -0.734 RESID 550 (N): 2.590 -0.088 -0.942 1.170 1.159 -0.442 RESID 551 (Q): -0.011 0.084 -2.176 -0.347 -0.105 0.422 RESID 552 (D): 2.310 -0.217 -3.142 0.492 -1.896 -0.242 RESID 553 (G): 0.273 ----- 0.290 0.832 ----- 0.168 RESID 554 (L): 3.532 0.051 -4.557 0.075 0.908 0.345 RESID 555 (I): 2.120 0.072 -2.344 0.926 1.522 0.201 RESID 556 (C): -6.095 0.151 -1.227 -4.374 12.813 -0.705 RESID 557 (G): 1.325 ----- 2.493 0.609 ----- -0.226 RESID 558 (L): 3.613 -0.281 -1.672 0.638 0.705 0.114 RESID 559 (R): 2.485 0.228 -0.009 -1.345 2.108 -0.182 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 48 Average Difference: -0.522 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 59 Average Difference: 0.036 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 3.178 ppm Count: 48 Average Difference: 1.975 +/- 2.515 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 52 Average Difference: -0.393 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 3.302 ppm Count: 45 Average Difference: -1.164 +/- 3.125 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 48 Average Difference: 0.052 +/- 0.453 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 120.006 0.682 RESID 508 (Q): HA 4.590 4.590 4.570 0.020 RESID 508 (Q): CA 53.781 53.781 54.033 -0.252 RESID 508 (Q): CB 29.074 29.074 29.494 -0.420 RESID 508 (Q): H 8.558 8.558 8.121 0.437 RESID 509 (P): HA 4.322 4.322 4.617 -0.295 RESID 509 (P): C 173.716 173.716 175.504 -1.788 RESID 509 (P): CA 63.284 63.284 62.994 0.290 RESID 509 (P): CB 32.273 32.273 32.029 0.244 RESID 510 (K): N 121.212 121.212 115.615 5.597 RESID 510 (K): HA 4.205 4.205 3.995 0.210 RESID 510 (K): C 173.988 173.988 175.517 -1.529 RESID 510 (K): CA 56.301 56.301 57.209 -0.908 RESID 510 (K): CB 33.419 33.419 30.431 2.988 RESID 510 (K): H 8.322 8.322 8.046 0.276 RESID 511 (C): N 119.342 119.342 118.456 0.886 RESID 511 (C): HA 4.558 4.558 4.522 0.036 RESID 511 (C): C 176.901 176.901 173.070 3.831 RESID 511 (C): CA 55.516 55.516 57.296 -1.780 RESID 511 (C): CB 41.836 41.836 26.259 15.578 RESID 511 (C): H 8.269 8.269 8.201 0.068 RESID 512 (N): N 122.311 122.311 118.165 4.146 RESID 512 (N): HA 4.890 4.890 5.097 -0.207 RESID 512 (N): CA 51.259 51.259 50.972 0.287 RESID 512 (N): CB 39.388 39.388 39.498 -0.110 RESID 512 (N): H 8.605 8.605 7.695 0.910 RESID 513 (P): HA 4.295 4.295 4.451 -0.156 RESID 513 (P): C 173.951 173.951 176.397 -2.446 RESID 513 (P): CA 63.657 63.657 63.736 -0.079 RESID 513 (P): CB 32.188 32.188 32.566 -0.378 RESID 514 (N): N 117.512 117.512 115.012 2.500 RESID 514 (N): HA 4.539 4.539 4.473 0.066 RESID 514 (N): C 175.348 175.348 173.852 1.496 RESID 514 (N): CA 53.557 53.557 52.965 0.592 RESID 514 (N): CB 39.195 39.195 40.189 -0.994 RESID 514 (N): H 8.288 8.288 7.978 0.310 RESID 515 (L): N 121.066 121.066 116.753 4.313 RESID 515 (L): HA 4.157 4.157 3.741 0.416 RESID 515 (L): C 173.686 173.686 175.482 -1.796 RESID 515 (L): CA 55.344 55.344 55.633 -0.289 RESID 515 (L): CB 42.525 42.525 39.981 2.544 RESID 515 (L): H 7.773 7.773 8.234 -0.461 RESID 516 (H): N 117.512 117.512 114.964 2.548 RESID 516 (H): HA 4.438 4.438 4.588 -0.150 RESID 516 (H): C 175.736 175.736 175.888 -0.152 RESID 516 (H): CA 55.806 55.806 55.841 -0.035 RESID 516 (H): CB 28.903 28.903 30.357 -1.454 RESID 516 (H): H 8.109 8.109 8.340 -0.231 RESID 517 (Y): N 120.068 120.068 115.966 4.102 RESID 517 (Y): HA 4.206 4.206 4.421 -0.215 RESID 517 (Y): C 174.847 174.847 175.734 -0.887 RESID 517 (Y): CA 59.252 59.252 57.008 2.244 RESID 517 (Y): CB 39.066 39.066 36.953 2.113 RESID 517 (Y): H 8.070 8.070 7.572 0.498 RESID 518 (W): N 118.503 118.503 120.495 -1.992 RESID 518 (W): HA 4.549 4.549 4.736 -0.187 RESID 518 (W): C 174.443 174.443 175.961 -1.518 RESID 518 (W): CA 57.822 57.822 57.185 0.637 RESID 518 (W): CB 29.912 29.912 31.383 -1.471 RESID 518 (W): H 7.641 7.641 7.314 0.327 RESID 519 (T): N 112.242 112.242 109.052 3.190 RESID 519 (T): HA 4.340 4.340 4.441 -0.101 RESID 519 (T): C 175.579 175.579 175.188 0.391 RESID 519 (T): CA 61.791 61.791 63.083 -1.292 RESID 519 (T): CB 70.049 70.049 69.371 0.678 RESID 519 (T): H 7.887 7.887 8.014 -0.127 RESID 520 (T): N 114.383 114.383 112.076 2.307 RESID 520 (T): HA 4.245 4.245 4.338 -0.093 RESID 520 (T): C 175.402 175.402 173.165 2.237 RESID 520 (T): CA 62.140 62.140 63.070 -0.930 RESID 520 (T): CB 69.994 69.994 68.711 1.283 RESID 520 (T): H 7.936 7.936 7.772 0.164 RESID 521 (Q): N 121.482 121.482 122.371 -0.889 RESID 521 (Q): HA 4.167 4.167 4.305 -0.138 RESID 521 (Q): C 174.280 174.280 175.426 -1.146 RESID 521 (Q): CA 56.569 56.569 56.778 -0.209 RESID 521 (Q): CB 29.357 29.357 29.750 -0.393 RESID 521 (Q): H 8.238 8.238 8.223 0.015 RESID 522 (D): N 120.331 120.331 123.270 -2.939 RESID 522 (D): HA 4.436 4.436 4.352 0.084 RESID 522 (D): C 173.622 173.622 176.549 -2.927 RESID 522 (D): CA 55.067 55.067 55.149 -0.082 RESID 522 (D): CB 41.079 41.079 39.668 1.411 RESID 522 (D): H 8.151 8.151 8.719 -0.568 RESID 523 (E): N 120.580 120.580 123.281 -2.701 RESID 523 (E): HA 4.086 4.086 3.841 0.245 RESID 523 (E): C 173.037 173.037 176.215 -3.178 RESID 523 (E): CA 57.580 57.580 55.211 2.369 RESID 523 (E): CB 29.542 29.542 26.874 2.668 RESID 523 (E): H 8.261 8.261 8.203 0.058 RESID 524 (G): N 108.383 108.383 107.537 0.846 RESID 524 (G): C 175.981 175.981 174.267 1.714 RESID 524 (G): CA 45.936 45.936 45.071 0.865 RESID 524 (G): H 8.287 8.287 8.210 0.077 RESID 525 (A): N 122.951 122.951 123.676 -0.725 RESID 525 (A): HA 4.150 4.150 4.273 -0.123 RESID 525 (A): C 172.507 172.507 177.226 -4.719 RESID 525 (A): CA 53.068 53.068 50.942 2.126 RESID 525 (A): CB 19.406 19.406 16.783 2.623 RESID 525 (A): H 7.846 7.846 7.848 -0.002 RESID 526 (A): N 122.022 122.022 121.912 0.110 RESID 526 (A): HA 4.181 4.181 3.866 0.315 RESID 526 (A): C 172.070 172.070 176.380 -4.310 RESID 526 (A): CA 53.158 53.158 53.046 0.112 RESID 526 (A): CB 19.271 19.271 17.952 1.319 RESID 526 (A): H 8.014 8.014 8.344 -0.330 RESID 527 (I): N 118.520 118.520 119.280 -0.760 RESID 527 (I): HA 3.887 3.887 4.003 -0.116 RESID 527 (I): C 173.664 173.664 176.234 -2.570 RESID 527 (I): CA 62.221 62.221 62.120 0.101 RESID 527 (I): CB 38.735 38.735 38.199 0.536 RESID 527 (I): H 7.907 7.907 7.900 0.007 RESID 528 (G): N 109.901 109.901 109.283 0.618 RESID 528 (G): C 175.853 175.853 174.876 0.977 RESID 528 (G): CA 46.143 46.143 46.024 0.119 RESID 528 (G): H 8.251 8.251 8.605 -0.354 RESID 529 (A): N 122.244 122.244 121.365 0.879 RESID 529 (A): HA 3.997 3.997 3.883 0.114 RESID 529 (A): C 171.603 171.603 176.484 -4.881 RESID 529 (A): CA 54.036 54.036 53.007 1.029 RESID 529 (A): CB 19.173 19.173 17.731 1.442 RESID 529 (A): H 7.968 7.968 7.633 0.335 RESID 530 (A): N 119.150 119.150 118.128 1.022 RESID 530 (A): HA 4.055 4.055 3.729 0.326 RESID 530 (A): C 172.413 172.413 176.035 -3.622 RESID 530 (A): CA 53.591 53.591 51.407 2.184 RESID 530 (A): CB 19.102 19.102 18.702 0.400 RESID 530 (A): H 8.161 8.161 7.501 0.660 RESID 531 (W): N 115.703 115.703 115.707 -0.004 RESID 531 (W): HA 4.525 4.525 4.263 0.262 RESID 531 (W): C 173.708 173.708 175.024 -1.316 RESID 531 (W): CA 57.449 57.449 56.989 0.460 RESID 531 (W): CB 30.079 30.079 26.336 3.743 RESID 531 (W): H 7.758 7.758 8.071 -0.313 RESID 532 (I): N 120.648 120.648 118.293 2.355 RESID 532 (I): HA 3.814 3.814 4.745 -0.931 RESID 532 (I): CA 63.978 63.978 58.709 5.269 RESID 532 (I): CB 37.291 37.291 38.494 -1.203 RESID 532 (I): H 7.515 7.515 7.967 -0.452 RESID 533 (P): HA 4.199 4.199 4.298 -0.099 RESID 533 (P): C 173.380 173.380 177.466 -4.086 RESID 533 (P): CA 64.877 64.877 64.709 0.168 RESID 533 (P): CB 31.795 31.795 30.925 0.870 RESID 534 (Y): N 114.701 114.701 116.924 -2.223 RESID 534 (Y): HA 4.127 4.127 4.003 0.124 RESID 534 (Y): C 174.356 174.356 176.703 -2.347 RESID 534 (Y): CA 60.153 60.153 60.527 -0.374 RESID 534 (Y): CB 38.665 38.665 37.760 0.905 RESID 534 (Y): H 7.558 7.558 8.006 -0.448 RESID 535 (F): N 116.978 116.978 114.032 2.946 RESID 535 (F): HA 4.381 4.381 4.808 -0.427 RESID 535 (F): C 174.160 174.160 176.692 -2.532 RESID 535 (F): CA 59.095 59.095 56.310 2.785 RESID 535 (F): CB 40.607 40.607 39.564 1.043 RESID 535 (F): H 8.003 8.003 7.584 0.419 RESID 536 (G): N 107.091 107.091 111.481 -4.390 RESID 536 (G): CA 47.335 47.335 47.175 0.160 RESID 536 (G): H 8.130 8.130 8.921 -0.791 RESID 537 (P): HA 4.244 4.244 4.614 -0.370 RESID 537 (P): C 171.319 171.319 175.650 -4.331 RESID 537 (P): CA 65.023 65.023 63.543 1.480 RESID 537 (P): CB 31.842 31.842 30.866 0.976 RESID 538 (A): N 120.335 120.335 119.072 1.263 RESID 538 (A): HA 4.104 4.104 4.747 -0.643 RESID 538 (A): C 171.431 171.431 176.393 -4.962 RESID 538 (A): CA 54.534 54.534 52.196 2.338 RESID 538 (A): CB 18.866 18.866 20.894 -2.028 RESID 538 (A): H 7.913 7.913 8.049 -0.136 RESID 539 (A): N 120.016 120.016 119.645 0.371 RESID 539 (A): HA 3.916 3.916 4.925 -1.009 RESID 539 (A): C 171.593 171.593 176.764 -5.171 RESID 539 (A): CA 54.669 54.669 52.344 2.325 RESID 539 (A): CB 18.929 18.929 20.780 -1.851 RESID 539 (A): H 8.105 8.105 7.553 0.552 RESID 540 (E): N 116.288 116.288 120.111 -3.823 RESID 540 (E): HA 3.922 3.922 4.342 -0.420 RESID 540 (E): C 171.649 171.649 177.381 -5.732 RESID 540 (E): CA 59.055 59.055 55.743 3.312 RESID 540 (E): CB 29.335 29.335 27.732 1.603 RESID 540 (E): H 8.081 8.081 8.652 -0.571 RESID 541 (G): N 107.262 107.262 108.973 -1.711 RESID 541 (G): C 174.868 174.868 174.872 -0.004 RESID 541 (G): CA 46.506 46.506 45.624 0.882 RESID 541 (G): H 8.063 8.063 9.128 -1.065 RESID 542 (I): N 120.614 120.614 121.367 -0.753 RESID 542 (I): HA 3.760 3.760 3.628 0.132 RESID 542 (I): C 173.000 173.000 176.540 -3.540 RESID 542 (I): CA 64.103 64.103 63.919 0.184 RESID 542 (I): CB 38.394 38.394 37.893 0.501 RESID 542 (I): H 7.843 7.843 8.110 -0.267 RESID 543 (Y): N 120.210 120.210 117.848 2.362 RESID 543 (Y): HA 4.178 4.178 4.241 -0.063 RESID 543 (Y): C 173.268 173.268 176.944 -3.676 RESID 543 (Y): CA 60.547 60.547 59.143 1.404 RESID 543 (Y): CB 38.923 38.923 35.596 3.326 RESID 543 (Y): H 8.027 8.027 8.433 -0.406 RESID 544 (A): N 121.025 121.025 121.136 -0.111 RESID 544 (A): HA 3.953 3.953 3.776 0.177 RESID 544 (A): C 171.072 171.072 179.166 -8.094 RESID 544 (A): CA 54.440 54.440 53.888 0.552 RESID 544 (A): CB 19.028 19.028 17.662 1.366 RESID 544 (A): H 8.079 8.079 7.192 0.887 RESID 545 (E): N 116.132 116.132 118.798 -2.666 RESID 545 (E): HA 4.096 4.096 4.037 0.059 RESID 545 (E): C 172.525 172.525 178.191 -5.666 RESID 545 (E): CA 57.355 57.355 57.281 0.074 RESID 545 (E): CB 29.517 29.517 29.605 -0.088 RESID 545 (E): H 7.880 7.880 8.252 -0.372 RESID 546 (G): N 107.283 107.283 109.929 -2.646 RESID 546 (G): C 175.638 175.638 174.335 1.303 RESID 546 (G): CA 46.241 46.241 45.830 0.411 RESID 546 (G): H 8.028 8.028 8.265 -0.237 RESID 547 (L): N 119.944 119.944 115.193 4.751 RESID 547 (L): HA 4.127 4.127 4.668 -0.541 RESID 547 (L): C 172.747 172.747 176.061 -3.314 RESID 547 (L): CA 56.418 56.418 55.506 0.912 RESID 547 (L): CB 42.717 42.717 42.721 -0.004 RESID 547 (L): H 7.865 7.865 8.124 -0.259 RESID 548 (M): N 115.796 115.796 113.756 2.040 RESID 548 (M): HA 4.231 4.231 4.691 -0.460 RESID 548 (M): C 173.854 173.854 175.945 -2.091 RESID 548 (M): CA 55.914 55.914 56.427 -0.513 RESID 548 (M): CB 32.474 32.474 33.468 -0.994 RESID 548 (M): H 7.958 7.958 8.712 -0.754 RESID 549 (H): N 116.928 116.928 120.011 -3.083 RESID 549 (H): HA 4.572 4.572 4.608 -0.036 RESID 549 (H): C 175.817 175.817 176.529 -0.712 RESID 549 (H): CA 55.746 55.746 58.782 -3.036 RESID 549 (H): CB 28.918 28.918 28.858 0.060 RESID 549 (H): H 8.059 8.059 8.658 -0.599 RESID 550 (N): N 118.413 118.413 115.760 2.653 RESID 550 (N): HA 4.554 4.554 4.680 -0.126 RESID 550 (N): C 174.738 174.738 175.872 -1.134 RESID 550 (N): CA 53.874 53.874 53.603 0.271 RESID 550 (N): CB 38.883 38.883 39.005 -0.122 RESID 550 (N): H 8.222 8.222 8.457 -0.235 RESID 551 (Q): N 119.844 119.844 118.048 1.796 RESID 551 (Q): HA 4.217 4.217 4.179 0.038 RESID 551 (Q): C 173.745 173.745 175.324 -1.579 RESID 551 (Q): CA 56.477 56.477 57.069 -0.592 RESID 551 (Q): CB 29.046 29.046 29.328 -0.282 RESID 551 (Q): H 8.336 8.336 7.861 0.475 RESID 552 (D): N 119.497 119.497 117.440 2.057 RESID 552 (D): HA 4.434 4.434 4.795 -0.361 RESID 552 (D): C 173.446 173.446 176.126 -2.680 RESID 552 (D): CA 55.146 55.146 54.307 0.839 RESID 552 (D): CB 41.174 41.174 43.187 -2.013 RESID 552 (D): H 8.192 8.192 8.433 -0.241 RESID 553 (G): N 107.920 107.920 107.005 0.915 RESID 553 (G): C 175.627 175.627 174.689 0.938 RESID 553 (G): CA 45.791 45.791 45.044 0.747 RESID 553 (G): H 8.114 8.114 7.721 0.393 RESID 554 (L): N 121.436 121.436 117.419 4.017 RESID 554 (L): HA 4.150 4.150 4.083 0.067 RESID 554 (L): C 172.742 172.742 177.333 -4.591 RESID 554 (L): CA 56.520 56.520 56.639 -0.118 RESID 554 (L): CB 42.857 42.857 41.517 1.340 RESID 554 (L): H 8.055 8.055 7.741 0.314 RESID 555 (I): N 117.147 117.147 114.748 2.399 RESID 555 (I): HA 3.947 3.947 3.896 0.051 RESID 555 (I): C 174.354 174.354 176.448 -2.094 RESID 555 (I): CA 62.214 62.214 61.309 0.905 RESID 555 (I): CB 38.447 38.447 35.344 3.103 RESID 555 (I): H 7.946 7.946 7.812 0.134 RESID 556 (C): N 119.354 119.354 125.649 -6.295 RESID 556 (C): HA 4.439 4.439 4.295 0.144 RESID 556 (C): C 174.864 174.864 176.553 -1.689 RESID 556 (C): CA 55.915 55.915 60.825 -4.910 RESID 556 (C): CB 40.902 40.902 27.436 13.466 RESID 556 (C): H 8.193 8.193 8.705 -0.512 RESID 557 (G): N 108.370 108.370 107.876 0.494 RESID 557 (G): C 176.365 176.365 175.019 1.346 RESID 557 (G): CA 45.923 45.923 46.116 -0.193 RESID 557 (G): H 8.112 8.112 8.436 -0.324 RESID 558 (L): N 120.302 120.302 113.888 6.414 RESID 558 (L): HA 4.209 4.209 4.478 -0.269 RESID 558 (L): C 173.387 173.387 174.660 -1.273 RESID 558 (L): CA 55.568 55.568 54.773 0.795 RESID 558 (L): CB 42.943 42.943 42.970 -0.027 RESID 558 (L): H 7.816 7.816 7.475 0.341 RESID 559 (R): N 119.826 119.826 117.677 2.149 RESID 559 (R): HA 4.246 4.246 4.095 0.151 RESID 559 (R): C 175.047 175.047 175.042 0.005 RESID 559 (R): CA 55.858 55.858 56.885 -1.027 RESID 559 (R): CB 30.806 30.806 29.248 1.558 RESID 559 (R): H 7.996 7.996 8.306 -0.309 N HA C CA CB H RESID 509 (P): ----- -0.295 -1.788 0.290 0.244 ----- RESID 510 (K): 5.597 0.210 -1.529 -0.908 2.988 0.276 RESID 511 (C): 0.886 0.036 3.831 -1.780 15.578 0.068 RESID 512 (N): 4.146 -0.207 ----- 0.287 -0.110 0.910 RESID 513 (P): ----- -0.156 -2.446 -0.079 -0.378 ----- RESID 514 (N): 2.500 0.066 1.496 0.592 -0.994 0.310 RESID 515 (L): 4.313 0.416 -1.796 -0.289 2.544 -0.461 RESID 516 (H): 2.548 -0.150 -0.152 -0.035 -1.454 -0.231 RESID 517 (Y): 4.102 -0.215 -0.887 2.244 2.113 0.498 RESID 518 (W): -1.992 -0.187 -1.518 0.637 -1.471 0.327 RESID 519 (T): 3.190 -0.101 0.391 -1.292 0.678 -0.127 RESID 520 (T): 2.307 -0.093 2.237 -0.930 1.283 0.164 RESID 521 (Q): -0.889 -0.138 -1.146 -0.209 -0.393 0.015 RESID 522 (D): -2.939 0.084 -2.927 -0.082 1.411 -0.568 RESID 523 (E): -2.701 0.245 -3.178 2.369 2.668 0.058 RESID 524 (G): 0.846 ----- 1.714 0.865 ----- 0.077 RESID 525 (A): -0.725 -0.123 -4.719 2.126 2.623 -0.002 RESID 526 (A): 0.110 0.315 -4.310 0.112 1.319 -0.330 RESID 527 (I): -0.760 -0.116 -2.570 0.101 0.536 0.007 RESID 528 (G): 0.618 ----- 0.977 0.119 ----- -0.354 RESID 529 (A): 0.879 0.114 -4.881 1.029 1.442 0.335 RESID 530 (A): 1.022 0.326 -3.622 2.184 0.400 0.660 RESID 531 (W): -0.004 0.262 -1.316 0.460 3.743 -0.313 RESID 532 (I): 2.355 -0.931 ----- 5.269 -1.203 -0.452 RESID 533 (P): ----- -0.099 -4.086 0.168 0.870 ----- RESID 534 (Y): -2.223 0.124 -2.347 -0.374 0.905 -0.448 RESID 535 (F): 2.946 -0.427 -2.532 2.785 1.043 0.419 RESID 536 (G): -4.390 ----- ----- 0.160 ----- -0.791 RESID 537 (P): ----- -0.370 -4.331 1.480 0.976 ----- RESID 538 (A): 1.263 -0.643 -4.962 2.338 -2.028 -0.136 RESID 539 (A): 0.371 -1.009 -5.171 2.325 -1.851 0.552 RESID 540 (E): -3.823 -0.420 -5.732 3.312 1.603 -0.571 RESID 541 (G): -1.711 ----- -0.004 0.882 ----- -1.065 RESID 542 (I): -0.753 0.132 -3.540 0.184 0.501 -0.267 RESID 543 (Y): 2.362 -0.063 -3.676 1.404 3.326 -0.406 RESID 544 (A): -0.111 0.177 -8.094 0.552 1.366 0.887 RESID 545 (E): -2.666 0.059 -5.666 0.074 -0.088 -0.372 RESID 546 (G): -2.646 ----- 1.303 0.411 ----- -0.237 RESID 547 (L): 4.751 -0.541 -3.314 0.912 -0.004 -0.259 RESID 548 (M): 2.040 -0.460 -2.091 -0.513 -0.994 -0.754 RESID 549 (H): -3.083 -0.036 -0.712 -3.036 0.060 -0.599 RESID 550 (N): 2.653 -0.126 -1.134 0.271 -0.122 -0.235 RESID 551 (Q): 1.796 0.038 -1.579 -0.592 -0.282 0.475 RESID 552 (D): 2.057 -0.361 -2.680 0.839 -2.013 -0.241 RESID 553 (G): 0.915 ----- 0.938 0.747 ----- 0.393 RESID 554 (L): 4.017 0.067 -4.591 -0.118 1.340 0.314 RESID 555 (I): 2.399 0.051 -2.094 0.905 3.103 0.134 RESID 556 (C): -6.295 0.144 -1.689 -4.910 13.466 -0.512 RESID 557 (G): 0.494 ----- 1.346 -0.193 ----- -0.324 RESID 558 (L): 6.414 -0.269 -1.273 0.795 -0.027 0.341 RESID 559 (R): 2.149 0.151 0.005 -1.027 1.558 -0.309 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 48 Average Difference: -0.730 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 59 Average Difference: 0.038 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 3.117 ppm Count: 48 Average Difference: 1.997 +/- 2.419 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 52 Average Difference: -0.435 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 3.443 ppm Count: 45 Average Difference: -1.241 +/- 3.248 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 48 Average Difference: 0.057 +/- 0.445 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.741 0.947 RESID 508 (Q): HA 4.590 4.590 4.733 -0.143 RESID 508 (Q): CA 53.781 53.781 53.660 0.121 RESID 508 (Q): CB 29.074 29.074 29.760 -0.686 RESID 508 (Q): H 8.558 8.558 8.031 0.527 RESID 509 (P): HA 4.322 4.322 4.559 -0.236 RESID 509 (P): C 173.716 173.716 175.738 -2.022 RESID 509 (P): CA 63.284 63.284 62.715 0.569 RESID 509 (P): CB 32.273 32.273 32.044 0.229 RESID 510 (K): N 121.212 121.212 117.637 3.575 RESID 510 (K): HA 4.205 4.205 4.015 0.190 RESID 510 (K): C 173.988 173.988 175.274 -1.286 RESID 510 (K): CA 56.301 56.301 57.061 -0.760 RESID 510 (K): CB 33.419 33.419 31.038 2.381 RESID 510 (K): H 8.322 8.322 8.141 0.181 RESID 511 (C): N 119.342 119.342 114.404 4.938 RESID 511 (C): HA 4.558 4.558 4.562 -0.004 RESID 511 (C): C 176.901 176.901 174.733 2.168 RESID 511 (C): CA 55.516 55.516 57.151 -1.635 RESID 511 (C): CB 41.836 41.836 26.849 14.988 RESID 511 (C): H 8.269 8.269 8.359 -0.090 RESID 512 (N): N 122.311 122.311 119.345 2.966 RESID 512 (N): HA 4.890 4.890 4.943 -0.053 RESID 512 (N): CA 51.259 51.259 51.810 -0.551 RESID 512 (N): CB 39.388 39.388 38.301 1.087 RESID 512 (N): H 8.605 8.605 7.927 0.678 RESID 513 (P): HA 4.295 4.295 4.308 -0.013 RESID 513 (P): C 173.951 173.951 176.397 -2.446 RESID 513 (P): CA 63.657 63.657 64.525 -0.868 RESID 513 (P): CB 32.188 32.188 32.376 -0.188 RESID 514 (N): N 117.512 117.512 114.225 3.287 RESID 514 (N): HA 4.539 4.539 4.410 0.129 RESID 514 (N): C 175.348 175.348 173.746 1.602 RESID 514 (N): CA 53.557 53.557 52.820 0.737 RESID 514 (N): CB 39.195 39.195 39.931 -0.736 RESID 514 (N): H 8.288 8.288 8.012 0.276 RESID 515 (L): N 121.066 121.066 114.913 6.153 RESID 515 (L): HA 4.157 4.157 4.001 0.156 RESID 515 (L): C 173.686 173.686 175.787 -2.101 RESID 515 (L): CA 55.344 55.344 55.821 -0.477 RESID 515 (L): CB 42.525 42.525 39.358 3.167 RESID 515 (L): H 7.773 7.773 8.086 -0.313 RESID 516 (H): N 117.512 117.512 115.546 1.966 RESID 516 (H): HA 4.438 4.438 4.662 -0.224 RESID 516 (H): C 175.736 175.736 176.248 -0.512 RESID 516 (H): CA 55.806 55.806 56.405 -0.599 RESID 516 (H): CB 28.903 28.903 30.616 -1.713 RESID 516 (H): H 8.109 8.109 8.445 -0.336 RESID 517 (Y): N 120.068 120.068 117.775 2.293 RESID 517 (Y): HA 4.206 4.206 4.437 -0.231 RESID 517 (Y): C 174.847 174.847 175.257 -0.410 RESID 517 (Y): CA 59.252 59.252 56.597 2.655 RESID 517 (Y): CB 39.066 39.066 37.986 1.079 RESID 517 (Y): H 8.070 8.070 7.494 0.576 RESID 518 (W): N 118.503 118.503 122.770 -4.267 RESID 518 (W): HA 4.549 4.549 4.694 -0.145 RESID 518 (W): C 174.443 174.443 176.290 -1.847 RESID 518 (W): CA 57.822 57.822 56.110 1.712 RESID 518 (W): CB 29.912 29.912 31.294 -1.382 RESID 518 (W): H 7.641 7.641 7.187 0.454 RESID 519 (T): N 112.242 112.242 119.909 -7.667 RESID 519 (T): HA 4.340 4.340 3.811 0.529 RESID 519 (T): C 175.579 175.579 174.643 0.936 RESID 519 (T): CA 61.791 61.791 65.235 -3.444 RESID 519 (T): CB 70.049 70.049 68.809 1.240 RESID 519 (T): H 7.887 7.887 8.380 -0.493 RESID 520 (T): N 114.383 114.383 109.395 4.988 RESID 520 (T): HA 4.245 4.245 4.319 -0.074 RESID 520 (T): C 175.402 175.402 172.531 2.871 RESID 520 (T): CA 62.140 62.140 62.906 -0.765 RESID 520 (T): CB 69.994 69.994 68.983 1.011 RESID 520 (T): H 7.936 7.936 7.527 0.409 RESID 521 (Q): N 121.482 121.482 122.116 -0.634 RESID 521 (Q): HA 4.167 4.167 4.173 -0.006 RESID 521 (Q): C 174.280 174.280 175.281 -1.001 RESID 521 (Q): CA 56.569 56.569 56.412 0.157 RESID 521 (Q): CB 29.357 29.357 29.246 0.111 RESID 521 (Q): H 8.238 8.238 7.981 0.257 RESID 522 (D): N 120.331 120.331 121.671 -1.340 RESID 522 (D): HA 4.436 4.436 4.351 0.085 RESID 522 (D): C 173.622 173.622 176.472 -2.850 RESID 522 (D): CA 55.067 55.067 55.406 -0.339 RESID 522 (D): CB 41.079 41.079 39.631 1.448 RESID 522 (D): H 8.151 8.151 8.718 -0.567 RESID 523 (E): N 120.580 120.580 123.842 -3.262 RESID 523 (E): HA 4.086 4.086 4.058 0.028 RESID 523 (E): C 173.037 173.037 176.294 -3.257 RESID 523 (E): CA 57.580 57.580 55.100 2.480 RESID 523 (E): CB 29.542 29.542 27.096 2.446 RESID 523 (E): H 8.261 8.261 8.076 0.185 RESID 524 (G): N 108.383 108.383 108.459 -0.076 RESID 524 (G): C 175.981 175.981 174.420 1.561 RESID 524 (G): CA 45.936 45.936 45.042 0.894 RESID 524 (G): H 8.287 8.287 7.825 0.462 RESID 525 (A): N 122.951 122.951 123.811 -0.860 RESID 525 (A): HA 4.150 4.150 4.224 -0.074 RESID 525 (A): C 172.507 172.507 177.627 -5.120 RESID 525 (A): CA 53.068 53.068 51.352 1.716 RESID 525 (A): CB 19.406 19.406 16.840 2.566 RESID 525 (A): H 7.846 7.846 7.989 -0.143 RESID 526 (A): N 122.022 122.022 121.812 0.210 RESID 526 (A): HA 4.181 4.181 3.976 0.205 RESID 526 (A): C 172.070 172.070 176.404 -4.334 RESID 526 (A): CA 53.158 53.158 53.053 0.105 RESID 526 (A): CB 19.271 19.271 17.929 1.342 RESID 526 (A): H 8.014 8.014 8.448 -0.434 RESID 527 (I): N 118.520 118.520 119.575 -1.055 RESID 527 (I): HA 3.887 3.887 4.117 -0.230 RESID 527 (I): C 173.664 173.664 176.687 -3.023 RESID 527 (I): CA 62.221 62.221 61.887 0.334 RESID 527 (I): CB 38.735 38.735 37.916 0.820 RESID 527 (I): H 7.907 7.907 8.085 -0.178 RESID 528 (G): N 109.901 109.901 108.772 1.129 RESID 528 (G): C 175.853 175.853 174.667 1.186 RESID 528 (G): CA 46.143 46.143 46.139 0.004 RESID 528 (G): H 8.251 8.251 8.382 -0.131 RESID 529 (A): N 122.244 122.244 121.619 0.625 RESID 529 (A): HA 3.997 3.997 3.879 0.118 RESID 529 (A): C 171.603 171.603 176.554 -4.951 RESID 529 (A): CA 54.036 54.036 52.985 1.051 RESID 529 (A): CB 19.173 19.173 17.728 1.445 RESID 529 (A): H 7.968 7.968 7.836 0.132 RESID 530 (A): N 119.150 119.150 118.574 0.576 RESID 530 (A): HA 4.055 4.055 3.711 0.344 RESID 530 (A): C 172.413 172.413 175.471 -3.058 RESID 530 (A): CA 53.591 53.591 51.605 1.986 RESID 530 (A): CB 19.102 19.102 18.368 0.734 RESID 530 (A): H 8.161 8.161 7.353 0.808 RESID 531 (W): N 115.703 115.703 115.084 0.619 RESID 531 (W): HA 4.525 4.525 4.385 0.140 RESID 531 (W): C 173.708 173.708 175.165 -1.457 RESID 531 (W): CA 57.449 57.449 56.171 1.278 RESID 531 (W): CB 30.079 30.079 26.562 3.517 RESID 531 (W): H 7.758 7.758 7.979 -0.221 RESID 532 (I): N 120.648 120.648 118.225 2.423 RESID 532 (I): HA 3.814 3.814 4.466 -0.652 RESID 532 (I): CA 63.978 63.978 58.524 5.454 RESID 532 (I): CB 37.291 37.291 38.324 -1.033 RESID 532 (I): H 7.515 7.515 7.938 -0.423 RESID 533 (P): HA 4.199 4.199 4.238 -0.039 RESID 533 (P): C 173.380 173.380 176.867 -3.487 RESID 533 (P): CA 64.877 64.877 65.265 -0.388 RESID 533 (P): CB 31.795 31.795 31.188 0.607 RESID 534 (Y): N 114.701 114.701 115.280 -0.579 RESID 534 (Y): HA 4.127 4.127 4.386 -0.259 RESID 534 (Y): C 174.356 174.356 176.505 -2.149 RESID 534 (Y): CA 60.153 60.153 59.847 0.306 RESID 534 (Y): CB 38.665 38.665 37.541 1.124 RESID 534 (Y): H 7.558 7.558 7.865 -0.307 RESID 535 (F): N 116.978 116.978 116.310 0.668 RESID 535 (F): HA 4.381 4.381 4.628 -0.247 RESID 535 (F): C 174.160 174.160 176.114 -1.954 RESID 535 (F): CA 59.095 59.095 56.527 2.568 RESID 535 (F): CB 40.607 40.607 40.335 0.272 RESID 535 (F): H 8.003 8.003 6.760 1.243 RESID 536 (G): N 107.091 107.091 110.701 -3.610 RESID 536 (G): CA 47.335 47.335 47.035 0.300 RESID 536 (G): H 8.130 8.130 8.415 -0.285 RESID 537 (P): HA 4.244 4.244 4.414 -0.170 RESID 537 (P): C 171.319 171.319 175.981 -4.662 RESID 537 (P): CA 65.023 65.023 63.398 1.625 RESID 537 (P): CB 31.842 31.842 30.642 1.200 RESID 538 (A): N 120.335 120.335 120.124 0.211 RESID 538 (A): HA 4.104 4.104 4.548 -0.444 RESID 538 (A): C 171.431 171.431 175.980 -4.549 RESID 538 (A): CA 54.534 54.534 51.989 2.545 RESID 538 (A): CB 18.866 18.866 20.633 -1.767 RESID 538 (A): H 7.913 7.913 8.014 -0.101 RESID 539 (A): N 120.016 120.016 119.010 1.006 RESID 539 (A): HA 3.916 3.916 4.613 -0.697 RESID 539 (A): C 171.593 171.593 176.954 -5.361 RESID 539 (A): CA 54.669 54.669 52.549 2.120 RESID 539 (A): CB 18.929 18.929 19.935 -1.006 RESID 539 (A): H 8.105 8.105 7.388 0.717 RESID 540 (E): N 116.288 116.288 120.212 -3.924 RESID 540 (E): HA 3.922 3.922 4.291 -0.369 RESID 540 (E): C 171.649 171.649 177.409 -5.760 RESID 540 (E): CA 59.055 59.055 55.405 3.650 RESID 540 (E): CB 29.335 29.335 27.382 1.953 RESID 540 (E): H 8.081 8.081 8.529 -0.448 RESID 541 (G): N 107.262 107.262 108.840 -1.578 RESID 541 (G): C 174.868 174.868 175.178 -0.310 RESID 541 (G): CA 46.506 46.506 45.770 0.736 RESID 541 (G): H 8.063 8.063 9.090 -1.027 RESID 542 (I): N 120.614 120.614 121.938 -1.324 RESID 542 (I): HA 3.760 3.760 3.501 0.259 RESID 542 (I): C 173.000 173.000 176.227 -3.227 RESID 542 (I): CA 64.103 64.103 64.205 -0.102 RESID 542 (I): CB 38.394 38.394 37.691 0.702 RESID 542 (I): H 7.843 7.843 8.030 -0.187 RESID 543 (Y): N 120.210 120.210 117.383 2.827 RESID 543 (Y): HA 4.178 4.178 4.028 0.150 RESID 543 (Y): C 173.268 173.268 176.774 -3.506 RESID 543 (Y): CA 60.547 60.547 59.385 1.162 RESID 543 (Y): CB 38.923 38.923 35.884 3.039 RESID 543 (Y): H 8.027 8.027 8.452 -0.425 RESID 544 (A): N 121.025 121.025 121.055 -0.030 RESID 544 (A): HA 3.953 3.953 3.642 0.311 RESID 544 (A): C 171.072 171.072 179.138 -8.066 RESID 544 (A): CA 54.440 54.440 53.767 0.672 RESID 544 (A): CB 19.028 19.028 17.651 1.377 RESID 544 (A): H 8.079 8.079 6.925 1.154 RESID 545 (E): N 116.132 116.132 119.422 -3.290 RESID 545 (E): HA 4.096 4.096 4.017 0.079 RESID 545 (E): C 172.525 172.525 178.202 -5.677 RESID 545 (E): CA 57.355 57.355 57.421 -0.066 RESID 545 (E): CB 29.517 29.517 29.843 -0.326 RESID 545 (E): H 7.880 7.880 8.256 -0.376 RESID 546 (G): N 107.283 107.283 109.665 -2.382 RESID 546 (G): C 175.638 175.638 174.250 1.388 RESID 546 (G): CA 46.241 46.241 45.942 0.299 RESID 546 (G): H 8.028 8.028 8.100 -0.072 RESID 547 (L): N 119.944 119.944 113.871 6.073 RESID 547 (L): HA 4.127 4.127 4.671 -0.544 RESID 547 (L): C 172.747 172.747 176.053 -3.306 RESID 547 (L): CA 56.418 56.418 55.508 0.910 RESID 547 (L): CB 42.717 42.717 43.337 -0.620 RESID 547 (L): H 7.865 7.865 8.306 -0.441 RESID 548 (M): N 115.796 115.796 115.406 0.390 RESID 548 (M): HA 4.231 4.231 4.459 -0.228 RESID 548 (M): C 173.854 173.854 176.944 -3.090 RESID 548 (M): CA 55.914 55.914 56.706 -0.792 RESID 548 (M): CB 32.474 32.474 33.552 -1.078 RESID 548 (M): H 7.958 7.958 8.557 -0.599 RESID 549 (H): N 116.928 116.928 118.910 -1.982 RESID 549 (H): HA 4.572 4.572 4.442 0.130 RESID 549 (H): C 175.817 175.817 176.364 -0.547 RESID 549 (H): CA 55.746 55.746 58.392 -2.647 RESID 549 (H): CB 28.918 28.918 29.262 -0.344 RESID 549 (H): H 8.059 8.059 8.343 -0.284 RESID 550 (N): N 118.413 118.413 115.835 2.578 RESID 550 (N): HA 4.554 4.554 4.534 0.020 RESID 550 (N): C 174.738 174.738 175.574 -0.836 RESID 550 (N): CA 53.874 53.874 53.320 0.554 RESID 550 (N): CB 38.883 38.883 38.162 0.721 RESID 550 (N): H 8.222 8.222 8.570 -0.348 RESID 551 (Q): N 119.844 119.844 120.310 -0.466 RESID 551 (Q): HA 4.217 4.217 4.121 0.096 RESID 551 (Q): C 173.745 173.745 175.511 -1.766 RESID 551 (Q): CA 56.477 56.477 56.789 -0.312 RESID 551 (Q): CB 29.046 29.046 28.924 0.122 RESID 551 (Q): H 8.336 8.336 7.735 0.601 RESID 552 (D): N 119.497 119.497 117.388 2.109 RESID 552 (D): HA 4.434 4.434 4.645 -0.211 RESID 552 (D): C 173.446 173.446 176.562 -3.116 RESID 552 (D): CA 55.146 55.146 54.419 0.727 RESID 552 (D): CB 41.174 41.174 42.504 -1.330 RESID 552 (D): H 8.192 8.192 8.480 -0.288 RESID 553 (G): N 107.920 107.920 107.565 0.355 RESID 553 (G): C 175.627 175.627 174.636 0.991 RESID 553 (G): CA 45.791 45.791 45.101 0.690 RESID 553 (G): H 8.114 8.114 7.902 0.212 RESID 554 (L): N 121.436 121.436 119.252 2.184 RESID 554 (L): HA 4.150 4.150 4.160 -0.010 RESID 554 (L): C 172.742 172.742 176.780 -4.038 RESID 554 (L): CA 56.520 56.520 56.926 -0.406 RESID 554 (L): CB 42.857 42.857 41.634 1.223 RESID 554 (L): H 8.055 8.055 7.838 0.217 RESID 555 (I): N 117.147 117.147 113.904 3.243 RESID 555 (I): HA 3.947 3.947 3.732 0.215 RESID 555 (I): C 174.354 174.354 176.525 -2.171 RESID 555 (I): CA 62.214 62.214 61.470 0.744 RESID 555 (I): CB 38.447 38.447 36.025 2.422 RESID 555 (I): H 7.946 7.946 7.899 0.047 RESID 556 (C): N 119.354 119.354 123.228 -3.874 RESID 556 (C): HA 4.439 4.439 4.228 0.211 RESID 556 (C): C 174.864 174.864 176.109 -1.245 RESID 556 (C): CA 55.915 55.915 60.084 -4.169 RESID 556 (C): CB 40.902 40.902 27.723 13.179 RESID 556 (C): H 8.193 8.193 8.764 -0.571 RESID 557 (G): N 108.370 108.370 107.478 0.892 RESID 557 (G): C 176.365 176.365 174.393 1.972 RESID 557 (G): CA 45.923 45.923 46.279 -0.356 RESID 557 (G): H 8.112 8.112 8.509 -0.397 RESID 558 (L): N 120.302 120.302 112.647 7.655 RESID 558 (L): HA 4.209 4.209 4.823 -0.614 RESID 558 (L): C 173.387 173.387 174.867 -1.480 RESID 558 (L): CA 55.568 55.568 54.909 0.659 RESID 558 (L): CB 42.943 42.943 43.611 -0.668 RESID 558 (L): H 7.816 7.816 7.933 -0.117 RESID 559 (R): N 119.826 119.826 116.539 3.287 RESID 559 (R): HA 4.246 4.246 4.345 -0.099 RESID 559 (R): C 175.047 175.047 173.946 1.101 RESID 559 (R): CA 55.858 55.858 55.828 0.031 RESID 559 (R): CB 30.806 30.806 29.788 1.018 RESID 559 (R): H 7.996 7.996 7.886 0.110 N HA C CA CB H RESID 509 (P): ----- -0.236 -2.022 0.569 0.229 ----- RESID 510 (K): 3.575 0.190 -1.286 -0.760 2.381 0.181 RESID 511 (C): 4.938 -0.004 2.168 -1.635 14.988 -0.090 RESID 512 (N): 2.966 -0.053 ----- -0.551 1.087 0.678 RESID 513 (P): ----- -0.013 -2.446 -0.868 -0.188 ----- RESID 514 (N): 3.287 0.129 1.602 0.737 -0.736 0.276 RESID 515 (L): 6.153 0.156 -2.101 -0.477 3.167 -0.313 RESID 516 (H): 1.966 -0.224 -0.512 -0.599 -1.713 -0.336 RESID 517 (Y): 2.293 -0.231 -0.410 2.655 1.079 0.576 RESID 518 (W): -4.267 -0.145 -1.847 1.712 -1.382 0.454 RESID 519 (T): -7.667 0.529 0.936 -3.444 1.240 -0.493 RESID 520 (T): 4.988 -0.074 2.871 -0.765 1.011 0.409 RESID 521 (Q): -0.634 -0.006 -1.001 0.157 0.111 0.257 RESID 522 (D): -1.340 0.085 -2.850 -0.339 1.448 -0.567 RESID 523 (E): -3.262 0.028 -3.257 2.480 2.446 0.185 RESID 524 (G): -0.076 ----- 1.561 0.894 ----- 0.462 RESID 525 (A): -0.860 -0.074 -5.120 1.716 2.566 -0.143 RESID 526 (A): 0.210 0.205 -4.334 0.105 1.342 -0.434 RESID 527 (I): -1.055 -0.230 -3.023 0.334 0.820 -0.178 RESID 528 (G): 1.129 ----- 1.186 0.004 ----- -0.131 RESID 529 (A): 0.625 0.118 -4.951 1.051 1.445 0.132 RESID 530 (A): 0.576 0.344 -3.058 1.986 0.734 0.808 RESID 531 (W): 0.619 0.140 -1.457 1.278 3.517 -0.221 RESID 532 (I): 2.423 -0.652 ----- 5.454 -1.033 -0.423 RESID 533 (P): ----- -0.039 -3.487 -0.388 0.607 ----- RESID 534 (Y): -0.579 -0.259 -2.149 0.306 1.124 -0.307 RESID 535 (F): 0.668 -0.247 -1.954 2.568 0.272 1.243 RESID 536 (G): -3.610 ----- ----- 0.300 ----- -0.285 RESID 537 (P): ----- -0.170 -4.662 1.625 1.200 ----- RESID 538 (A): 0.211 -0.444 -4.549 2.545 -1.767 -0.101 RESID 539 (A): 1.006 -0.697 -5.361 2.120 -1.006 0.717 RESID 540 (E): -3.924 -0.369 -5.760 3.650 1.953 -0.448 RESID 541 (G): -1.578 ----- -0.310 0.736 ----- -1.027 RESID 542 (I): -1.324 0.259 -3.227 -0.102 0.702 -0.187 RESID 543 (Y): 2.827 0.150 -3.506 1.162 3.039 -0.425 RESID 544 (A): -0.030 0.311 -8.066 0.672 1.377 1.154 RESID 545 (E): -3.290 0.079 -5.677 -0.066 -0.326 -0.376 RESID 546 (G): -2.382 ----- 1.388 0.299 ----- -0.072 RESID 547 (L): 6.073 -0.544 -3.306 0.910 -0.620 -0.441 RESID 548 (M): 0.390 -0.228 -3.090 -0.792 -1.078 -0.599 RESID 549 (H): -1.982 0.130 -0.547 -2.647 -0.344 -0.284 RESID 550 (N): 2.578 0.020 -0.836 0.554 0.721 -0.348 RESID 551 (Q): -0.466 0.096 -1.766 -0.312 0.122 0.601 RESID 552 (D): 2.109 -0.211 -3.116 0.727 -1.330 -0.288 RESID 553 (G): 0.355 ----- 0.991 0.690 ----- 0.212 RESID 554 (L): 2.184 -0.010 -4.038 -0.406 1.223 0.217 RESID 555 (I): 3.243 0.215 -2.171 0.744 2.422 0.047 RESID 556 (C): -3.874 0.211 -1.245 -4.169 13.179 -0.571 RESID 557 (G): 0.892 ----- 1.972 -0.356 ----- -0.397 RESID 558 (L): 7.655 -0.614 -1.480 0.659 -0.668 -0.117 RESID 559 (R): 3.287 -0.099 1.101 0.031 1.018 0.110 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 48 Average Difference: -0.583 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 59 Average Difference: 0.005 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 3.103 ppm Count: 48 Average Difference: 1.963 +/- 2.429 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 52 Average Difference: -0.440 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 3.312 ppm Count: 45 Average Difference: -1.238 +/- 3.107 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 48 Average Difference: 0.007 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 119.428 1.260 RESID 508 (Q): HA 4.590 4.590 4.809 -0.219 RESID 508 (Q): CA 53.781 53.781 53.955 -0.174 RESID 508 (Q): CB 29.074 29.074 29.606 -0.532 RESID 508 (Q): H 8.558 8.558 8.088 0.470 RESID 509 (P): HA 4.322 4.322 4.523 -0.201 RESID 509 (P): C 173.716 173.716 176.146 -2.430 RESID 509 (P): CA 63.284 63.284 62.825 0.459 RESID 509 (P): CB 32.273 32.273 31.683 0.590 RESID 510 (K): N 121.212 121.212 116.557 4.655 RESID 510 (K): HA 4.205 4.205 4.018 0.187 RESID 510 (K): C 173.988 173.988 175.576 -1.588 RESID 510 (K): CA 56.301 56.301 56.889 -0.589 RESID 510 (K): CB 33.419 33.419 30.541 2.878 RESID 510 (K): H 8.322 8.322 7.913 0.409 RESID 511 (C): N 119.342 119.342 118.906 0.436 RESID 511 (C): HA 4.558 4.558 4.620 -0.062 RESID 511 (C): C 176.901 176.901 173.157 3.744 RESID 511 (C): CA 55.516 55.516 57.288 -1.772 RESID 511 (C): CB 41.836 41.836 26.858 14.978 RESID 511 (C): H 8.269 8.269 8.317 -0.048 RESID 512 (N): N 122.311 122.311 119.501 2.810 RESID 512 (N): HA 4.890 4.890 5.049 -0.159 RESID 512 (N): CA 51.259 51.259 51.382 -0.123 RESID 512 (N): CB 39.388 39.388 39.750 -0.362 RESID 512 (N): H 8.605 8.605 7.824 0.781 RESID 513 (P): HA 4.295 4.295 4.434 -0.139 RESID 513 (P): C 173.951 173.951 176.179 -2.228 RESID 513 (P): CA 63.657 63.657 64.185 -0.528 RESID 513 (P): CB 32.188 32.188 32.556 -0.368 RESID 514 (N): N 117.512 117.512 115.078 2.434 RESID 514 (N): HA 4.539 4.539 4.718 -0.179 RESID 514 (N): C 175.348 175.348 174.115 1.233 RESID 514 (N): CA 53.557 53.557 52.972 0.585 RESID 514 (N): CB 39.195 39.195 40.111 -0.916 RESID 514 (N): H 8.288 8.288 8.083 0.205 RESID 515 (L): N 121.066 121.066 116.080 4.986 RESID 515 (L): HA 4.157 4.157 3.861 0.296 RESID 515 (L): C 173.686 173.686 175.381 -1.695 RESID 515 (L): CA 55.344 55.344 55.722 -0.378 RESID 515 (L): CB 42.525 42.525 39.865 2.660 RESID 515 (L): H 7.773 7.773 8.240 -0.467 RESID 516 (H): N 117.512 117.512 115.944 1.568 RESID 516 (H): HA 4.438 4.438 4.616 -0.178 RESID 516 (H): C 175.736 175.736 175.742 -0.006 RESID 516 (H): CA 55.806 55.806 56.424 -0.618 RESID 516 (H): CB 28.903 28.903 30.288 -1.385 RESID 516 (H): H 8.109 8.109 8.436 -0.327 RESID 517 (Y): N 120.068 120.068 116.020 4.048 RESID 517 (Y): HA 4.206 4.206 4.370 -0.164 RESID 517 (Y): C 174.847 174.847 174.833 0.014 RESID 517 (Y): CA 59.252 59.252 57.566 1.685 RESID 517 (Y): CB 39.066 39.066 37.540 1.526 RESID 517 (Y): H 8.070 8.070 7.727 0.343 RESID 518 (W): N 118.503 118.503 120.932 -2.429 RESID 518 (W): HA 4.549 4.549 4.789 -0.240 RESID 518 (W): C 174.443 174.443 176.613 -2.170 RESID 518 (W): CA 57.822 57.822 56.127 1.694 RESID 518 (W): CB 29.912 29.912 31.979 -2.067 RESID 518 (W): H 7.641 7.641 6.921 0.720 RESID 519 (T): N 112.242 112.242 118.129 -5.887 RESID 519 (T): HA 4.340 4.340 3.807 0.533 RESID 519 (T): C 175.579 175.579 174.693 0.886 RESID 519 (T): CA 61.791 61.791 64.913 -3.122 RESID 519 (T): CB 70.049 70.049 68.690 1.359 RESID 519 (T): H 7.887 7.887 8.086 -0.199 RESID 520 (T): N 114.383 114.383 109.232 5.151 RESID 520 (T): HA 4.245 4.245 4.383 -0.138 RESID 520 (T): C 175.402 175.402 172.447 2.955 RESID 520 (T): CA 62.140 62.140 63.133 -0.993 RESID 520 (T): CB 69.994 69.994 69.650 0.344 RESID 520 (T): H 7.936 7.936 8.360 -0.424 RESID 521 (Q): N 121.482 121.482 122.606 -1.124 RESID 521 (Q): HA 4.167 4.167 4.361 -0.194 RESID 521 (Q): C 174.280 174.280 174.633 -0.353 RESID 521 (Q): CA 56.569 56.569 55.919 0.650 RESID 521 (Q): CB 29.357 29.357 29.957 -0.600 RESID 521 (Q): H 8.238 8.238 8.074 0.164 RESID 522 (D): N 120.331 120.331 122.810 -2.479 RESID 522 (D): HA 4.436 4.436 4.335 0.101 RESID 522 (D): C 173.622 173.622 175.465 -1.843 RESID 522 (D): CA 55.067 55.067 55.790 -0.723 RESID 522 (D): CB 41.079 41.079 40.629 0.450 RESID 522 (D): H 8.151 8.151 8.775 -0.624 RESID 523 (E): N 120.580 120.580 120.541 0.039 RESID 523 (E): HA 4.086 4.086 3.922 0.164 RESID 523 (E): C 173.037 173.037 175.181 -2.144 RESID 523 (E): CA 57.580 57.580 56.207 1.373 RESID 523 (E): CB 29.542 29.542 29.035 0.507 RESID 523 (E): H 8.261 8.261 8.493 -0.232 RESID 524 (G): N 108.383 108.383 106.201 2.182 RESID 524 (G): C 175.981 175.981 173.869 2.112 RESID 524 (G): CA 45.936 45.936 44.815 1.121 RESID 524 (G): H 8.287 8.287 7.963 0.324 RESID 525 (A): N 122.951 122.951 123.294 -0.343 RESID 525 (A): HA 4.150 4.150 4.315 -0.165 RESID 525 (A): C 172.507 172.507 176.981 -4.474 RESID 525 (A): CA 53.068 53.068 51.318 1.750 RESID 525 (A): CB 19.406 19.406 16.626 2.780 RESID 525 (A): H 7.846 7.846 8.125 -0.279 RESID 526 (A): N 122.022 122.022 121.752 0.270 RESID 526 (A): HA 4.181 4.181 3.878 0.303 RESID 526 (A): C 172.070 172.070 176.344 -4.274 RESID 526 (A): CA 53.158 53.158 52.995 0.163 RESID 526 (A): CB 19.271 19.271 17.848 1.423 RESID 526 (A): H 8.014 8.014 8.234 -0.220 RESID 527 (I): N 118.520 118.520 119.615 -1.095 RESID 527 (I): HA 3.887 3.887 4.067 -0.180 RESID 527 (I): C 173.664 173.664 176.702 -3.038 RESID 527 (I): CA 62.221 62.221 61.769 0.452 RESID 527 (I): CB 38.735 38.735 37.890 0.845 RESID 527 (I): H 7.907 7.907 7.932 -0.025 RESID 528 (G): N 109.901 109.901 109.061 0.840 RESID 528 (G): C 175.853 175.853 174.630 1.223 RESID 528 (G): CA 46.143 46.143 46.123 0.020 RESID 528 (G): H 8.251 8.251 8.288 -0.037 RESID 529 (A): N 122.244 122.244 121.324 0.920 RESID 529 (A): HA 3.997 3.997 3.879 0.118 RESID 529 (A): C 171.603 171.603 176.505 -4.902 RESID 529 (A): CA 54.036 54.036 53.022 1.014 RESID 529 (A): CB 19.173 19.173 17.671 1.502 RESID 529 (A): H 7.968 7.968 7.562 0.406 RESID 530 (A): N 119.150 119.150 118.152 0.998 RESID 530 (A): HA 4.055 4.055 3.734 0.321 RESID 530 (A): C 172.413 172.413 175.968 -3.555 RESID 530 (A): CA 53.591 53.591 51.430 2.161 RESID 530 (A): CB 19.102 19.102 18.695 0.407 RESID 530 (A): H 8.161 8.161 7.546 0.615 RESID 531 (W): N 115.703 115.703 115.598 0.105 RESID 531 (W): HA 4.525 4.525 4.243 0.282 RESID 531 (W): C 173.708 173.708 174.938 -1.230 RESID 531 (W): CA 57.449 57.449 56.958 0.491 RESID 531 (W): CB 30.079 30.079 26.308 3.771 RESID 531 (W): H 7.758 7.758 7.994 -0.236 RESID 532 (I): N 120.648 120.648 118.181 2.467 RESID 532 (I): HA 3.814 3.814 4.557 -0.743 RESID 532 (I): CA 63.978 63.978 58.601 5.377 RESID 532 (I): CB 37.291 37.291 38.470 -1.179 RESID 532 (I): H 7.515 7.515 7.929 -0.414 RESID 533 (P): HA 4.199 4.199 4.200 -0.001 RESID 533 (P): C 173.380 173.380 176.982 -3.602 RESID 533 (P): CA 64.877 64.877 65.138 -0.261 RESID 533 (P): CB 31.795 31.795 31.060 0.735 RESID 534 (Y): N 114.701 114.701 117.448 -2.747 RESID 534 (Y): HA 4.127 4.127 4.165 -0.038 RESID 534 (Y): C 174.356 174.356 176.724 -2.368 RESID 534 (Y): CA 60.153 60.153 60.002 0.151 RESID 534 (Y): CB 38.665 38.665 37.853 0.812 RESID 534 (Y): H 7.558 7.558 8.020 -0.462 RESID 535 (F): N 116.978 116.978 112.560 4.418 RESID 535 (F): HA 4.381 4.381 4.975 -0.594 RESID 535 (F): C 174.160 174.160 176.326 -2.166 RESID 535 (F): CA 59.095 59.095 55.320 3.775 RESID 535 (F): CB 40.607 40.607 38.565 2.042 RESID 535 (F): H 8.003 8.003 6.963 1.040 RESID 536 (G): N 107.091 107.091 112.336 -5.245 RESID 536 (G): CA 47.335 47.335 46.825 0.509 RESID 536 (G): H 8.130 8.130 8.864 -0.734 RESID 537 (P): HA 4.244 4.244 4.635 -0.391 RESID 537 (P): C 171.319 171.319 175.759 -4.440 RESID 537 (P): CA 65.023 65.023 63.568 1.455 RESID 537 (P): CB 31.842 31.842 30.810 1.032 RESID 538 (A): N 120.335 120.335 119.293 1.042 RESID 538 (A): HA 4.104 4.104 4.719 -0.615 RESID 538 (A): C 171.431 171.431 176.290 -4.859 RESID 538 (A): CA 54.534 54.534 52.234 2.300 RESID 538 (A): CB 18.866 18.866 20.834 -1.968 RESID 538 (A): H 7.913 7.913 8.091 -0.178 RESID 539 (A): N 120.016 120.016 119.462 0.554 RESID 539 (A): HA 3.916 3.916 4.751 -0.835 RESID 539 (A): C 171.593 171.593 176.994 -5.401 RESID 539 (A): CA 54.669 54.669 52.782 1.887 RESID 539 (A): CB 18.929 18.929 20.435 -1.506 RESID 539 (A): H 8.105 8.105 7.538 0.567 RESID 540 (E): N 116.288 116.288 120.802 -4.514 RESID 540 (E): HA 3.922 3.922 4.337 -0.415 RESID 540 (E): C 171.649 171.649 177.030 -5.381 RESID 540 (E): CA 59.055 59.055 56.287 2.768 RESID 540 (E): CB 29.335 29.335 27.719 1.616 RESID 540 (E): H 8.081 8.081 8.548 -0.467 RESID 541 (G): N 107.262 107.262 109.174 -1.912 RESID 541 (G): C 174.868 174.868 175.060 -0.192 RESID 541 (G): CA 46.506 46.506 45.764 0.742 RESID 541 (G): H 8.063 8.063 9.160 -1.097 RESID 542 (I): N 120.614 120.614 121.803 -1.189 RESID 542 (I): HA 3.760 3.760 3.592 0.168 RESID 542 (I): C 173.000 173.000 176.226 -3.226 RESID 542 (I): CA 64.103 64.103 64.015 0.088 RESID 542 (I): CB 38.394 38.394 37.784 0.610 RESID 542 (I): H 7.843 7.843 8.108 -0.265 RESID 543 (Y): N 120.210 120.210 117.423 2.787 RESID 543 (Y): HA 4.178 4.178 4.115 0.063 RESID 543 (Y): C 173.268 173.268 176.854 -3.586 RESID 543 (Y): CA 60.547 60.547 59.345 1.202 RESID 543 (Y): CB 38.923 38.923 35.871 3.052 RESID 543 (Y): H 8.027 8.027 8.501 -0.474 RESID 544 (A): N 121.025 121.025 121.157 -0.132 RESID 544 (A): HA 3.953 3.953 3.686 0.267 RESID 544 (A): C 171.072 171.072 179.214 -8.142 RESID 544 (A): CA 54.440 54.440 53.868 0.572 RESID 544 (A): CB 19.028 19.028 17.681 1.347 RESID 544 (A): H 8.079 8.079 7.052 1.027 RESID 545 (E): N 116.132 116.132 118.742 -2.610 RESID 545 (E): HA 4.096 4.096 4.033 0.063 RESID 545 (E): C 172.525 172.525 178.179 -5.654 RESID 545 (E): CA 57.355 57.355 57.276 0.079 RESID 545 (E): CB 29.517 29.517 29.605 -0.088 RESID 545 (E): H 7.880 7.880 8.289 -0.409 RESID 546 (G): N 107.283 107.283 110.023 -2.740 RESID 546 (G): C 175.638 175.638 174.055 1.583 RESID 546 (G): CA 46.241 46.241 45.930 0.311 RESID 546 (G): H 8.028 8.028 8.153 -0.125 RESID 547 (L): N 119.944 119.944 116.367 3.577 RESID 547 (L): HA 4.127 4.127 4.656 -0.529 RESID 547 (L): C 172.747 172.747 176.560 -3.813 RESID 547 (L): CA 56.418 56.418 55.936 0.482 RESID 547 (L): CB 42.717 42.717 42.549 0.168 RESID 547 (L): H 7.865 7.865 8.401 -0.536 RESID 548 (M): N 115.796 115.796 113.334 2.462 RESID 548 (M): HA 4.231 4.231 4.714 -0.483 RESID 548 (M): C 173.854 173.854 176.802 -2.948 RESID 548 (M): CA 55.914 55.914 56.976 -1.062 RESID 548 (M): CB 32.474 32.474 33.171 -0.697 RESID 548 (M): H 7.958 7.958 8.622 -0.664 RESID 549 (H): N 116.928 116.928 120.908 -3.980 RESID 549 (H): HA 4.572 4.572 4.532 0.040 RESID 549 (H): C 175.817 175.817 176.215 -0.398 RESID 549 (H): CA 55.746 55.746 59.368 -3.622 RESID 549 (H): CB 28.918 28.918 29.127 -0.209 RESID 549 (H): H 8.059 8.059 8.397 -0.338 RESID 550 (N): N 118.413 118.413 115.437 2.976 RESID 550 (N): HA 4.554 4.554 4.579 -0.025 RESID 550 (N): C 174.738 174.738 175.975 -1.237 RESID 550 (N): CA 53.874 53.874 53.176 0.698 RESID 550 (N): CB 38.883 38.883 37.852 1.031 RESID 550 (N): H 8.222 8.222 8.425 -0.203 RESID 551 (Q): N 119.844 119.844 119.256 0.588 RESID 551 (Q): HA 4.217 4.217 4.205 0.012 RESID 551 (Q): C 173.745 173.745 175.409 -1.664 RESID 551 (Q): CA 56.477 56.477 57.080 -0.603 RESID 551 (Q): CB 29.046 29.046 29.404 -0.358 RESID 551 (Q): H 8.336 8.336 7.932 0.404 RESID 552 (D): N 119.497 119.497 116.992 2.505 RESID 552 (D): HA 4.434 4.434 4.746 -0.312 RESID 552 (D): C 173.446 173.446 176.316 -2.870 RESID 552 (D): CA 55.146 55.146 54.410 0.736 RESID 552 (D): CB 41.174 41.174 43.499 -2.325 RESID 552 (D): H 8.192 8.192 8.467 -0.275 RESID 553 (G): N 107.920 107.920 107.593 0.327 RESID 553 (G): C 175.627 175.627 174.748 0.879 RESID 553 (G): CA 45.791 45.791 45.033 0.758 RESID 553 (G): H 8.114 8.114 7.806 0.308 RESID 554 (L): N 121.436 121.436 119.143 2.293 RESID 554 (L): HA 4.150 4.150 4.051 0.099 RESID 554 (L): C 172.742 172.742 177.046 -4.304 RESID 554 (L): CA 56.520 56.520 57.145 -0.625 RESID 554 (L): CB 42.857 42.857 41.650 1.208 RESID 554 (L): H 8.055 8.055 7.697 0.358 RESID 555 (I): N 117.147 117.147 114.898 2.249 RESID 555 (I): HA 3.947 3.947 3.873 0.074 RESID 555 (I): C 174.354 174.354 176.371 -2.017 RESID 555 (I): CA 62.214 62.214 61.164 1.050 RESID 555 (I): CB 38.447 38.447 35.268 3.179 RESID 555 (I): H 7.946 7.946 7.916 0.030 RESID 556 (C): N 119.354 119.354 124.729 -5.375 RESID 556 (C): HA 4.439 4.439 4.266 0.173 RESID 556 (C): C 174.864 174.864 176.264 -1.400 RESID 556 (C): CA 55.915 55.915 60.926 -5.011 RESID 556 (C): CB 40.902 40.902 27.502 13.400 RESID 556 (C): H 8.193 8.193 8.761 -0.568 RESID 557 (G): N 108.370 108.370 108.453 -0.083 RESID 557 (G): C 176.365 176.365 174.454 1.911 RESID 557 (G): CA 45.923 45.923 45.762 0.161 RESID 557 (G): H 8.112 8.112 8.308 -0.196 RESID 558 (L): N 120.302 120.302 113.120 7.182 RESID 558 (L): HA 4.209 4.209 4.653 -0.444 RESID 558 (L): C 173.387 173.387 174.740 -1.353 RESID 558 (L): CA 55.568 55.568 55.089 0.479 RESID 558 (L): CB 42.943 42.943 43.512 -0.569 RESID 558 (L): H 7.816 7.816 7.498 0.318 RESID 559 (R): N 119.826 119.826 117.562 2.264 RESID 559 (R): HA 4.246 4.246 4.301 -0.055 RESID 559 (R): C 175.047 175.047 174.341 0.706 RESID 559 (R): CA 55.858 55.858 55.956 -0.098 RESID 559 (R): CB 30.806 30.806 29.405 1.401 RESID 559 (R): H 7.996 7.996 8.031 -0.035 N HA C CA CB H RESID 509 (P): ----- -0.201 -2.430 0.459 0.590 ----- RESID 510 (K): 4.655 0.187 -1.588 -0.589 2.878 0.409 RESID 511 (C): 0.436 -0.062 3.744 -1.772 14.978 -0.048 RESID 512 (N): 2.810 -0.159 ----- -0.123 -0.362 0.781 RESID 513 (P): ----- -0.139 -2.228 -0.528 -0.368 ----- RESID 514 (N): 2.434 -0.179 1.233 0.585 -0.916 0.205 RESID 515 (L): 4.986 0.296 -1.695 -0.378 2.660 -0.467 RESID 516 (H): 1.568 -0.178 -0.006 -0.618 -1.385 -0.327 RESID 517 (Y): 4.048 -0.164 0.014 1.685 1.526 0.343 RESID 518 (W): -2.429 -0.240 -2.170 1.694 -2.067 0.720 RESID 519 (T): -5.887 0.533 0.886 -3.122 1.359 -0.199 RESID 520 (T): 5.151 -0.138 2.955 -0.993 0.344 -0.424 RESID 521 (Q): -1.124 -0.194 -0.353 0.650 -0.600 0.164 RESID 522 (D): -2.479 0.101 -1.843 -0.723 0.450 -0.624 RESID 523 (E): 0.039 0.164 -2.144 1.373 0.507 -0.232 RESID 524 (G): 2.182 ----- 2.112 1.121 ----- 0.324 RESID 525 (A): -0.343 -0.165 -4.474 1.750 2.780 -0.279 RESID 526 (A): 0.270 0.303 -4.274 0.163 1.423 -0.220 RESID 527 (I): -1.095 -0.180 -3.038 0.452 0.845 -0.025 RESID 528 (G): 0.840 ----- 1.223 0.020 ----- -0.037 RESID 529 (A): 0.920 0.118 -4.902 1.014 1.502 0.406 RESID 530 (A): 0.998 0.321 -3.555 2.161 0.407 0.615 RESID 531 (W): 0.105 0.282 -1.230 0.491 3.771 -0.236 RESID 532 (I): 2.467 -0.743 ----- 5.377 -1.179 -0.414 RESID 533 (P): ----- -0.001 -3.602 -0.261 0.735 ----- RESID 534 (Y): -2.747 -0.038 -2.368 0.151 0.812 -0.462 RESID 535 (F): 4.418 -0.594 -2.166 3.775 2.042 1.040 RESID 536 (G): -5.245 ----- ----- 0.509 ----- -0.734 RESID 537 (P): ----- -0.391 -4.440 1.455 1.032 ----- RESID 538 (A): 1.042 -0.615 -4.859 2.300 -1.968 -0.178 RESID 539 (A): 0.554 -0.835 -5.401 1.887 -1.506 0.567 RESID 540 (E): -4.514 -0.415 -5.381 2.768 1.616 -0.467 RESID 541 (G): -1.912 ----- -0.192 0.742 ----- -1.097 RESID 542 (I): -1.189 0.168 -3.226 0.088 0.610 -0.265 RESID 543 (Y): 2.787 0.063 -3.586 1.202 3.052 -0.474 RESID 544 (A): -0.132 0.267 -8.142 0.572 1.347 1.027 RESID 545 (E): -2.610 0.063 -5.654 0.079 -0.088 -0.409 RESID 546 (G): -2.740 ----- 1.583 0.311 ----- -0.125 RESID 547 (L): 3.577 -0.529 -3.813 0.482 0.168 -0.536 RESID 548 (M): 2.462 -0.483 -2.948 -1.062 -0.697 -0.664 RESID 549 (H): -3.980 0.040 -0.398 -3.622 -0.209 -0.338 RESID 550 (N): 2.976 -0.025 -1.237 0.698 1.031 -0.203 RESID 551 (Q): 0.588 0.012 -1.664 -0.603 -0.358 0.404 RESID 552 (D): 2.505 -0.312 -2.870 0.736 -2.325 -0.275 RESID 553 (G): 0.327 ----- 0.879 0.758 ----- 0.308 RESID 554 (L): 2.293 0.099 -4.304 -0.625 1.208 0.358 RESID 555 (I): 2.249 0.074 -2.017 1.050 3.179 0.030 RESID 556 (C): -5.375 0.173 -1.400 -5.011 13.400 -0.568 RESID 557 (G): -0.083 ----- 1.911 0.161 ----- -0.196 RESID 558 (L): 7.182 -0.444 -1.353 0.479 -0.569 0.318 RESID 559 (R): 2.264 -0.055 0.706 -0.098 1.401 -0.035 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 48 Average Difference: -0.552 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 59 Average Difference: 0.053 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 3.102 ppm Count: 48 Average Difference: 1.869 +/- 2.502 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 52 Average Difference: -0.363 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 3.362 ppm Count: 45 Average Difference: -1.167 +/- 3.188 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 48 Average Difference: 0.043 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 120.902 -0.214 RESID 508 (Q): HA 4.590 4.590 4.626 -0.036 RESID 508 (Q): CA 53.781 53.781 54.601 -0.820 RESID 508 (Q): CB 29.074 29.074 28.613 0.461 RESID 508 (Q): H 8.558 8.558 8.377 0.181 RESID 509 (P): HA 4.322 4.322 4.637 -0.315 RESID 509 (P): C 173.716 173.716 175.444 -1.728 RESID 509 (P): CA 63.284 63.284 62.450 0.834 RESID 509 (P): CB 32.273 32.273 32.020 0.253 RESID 510 (K): N 121.212 121.212 118.022 3.190 RESID 510 (K): HA 4.205 4.205 4.087 0.118 RESID 510 (K): C 173.988 173.988 175.725 -1.737 RESID 510 (K): CA 56.301 56.301 57.181 -0.880 RESID 510 (K): CB 33.419 33.419 30.099 3.320 RESID 510 (K): H 8.322 8.322 8.337 -0.015 RESID 511 (C): N 119.342 119.342 114.035 5.307 RESID 511 (C): HA 4.558 4.558 4.622 -0.064 RESID 511 (C): C 176.901 176.901 173.779 3.122 RESID 511 (C): CA 55.516 55.516 56.691 -1.175 RESID 511 (C): CB 41.836 41.836 27.055 14.781 RESID 511 (C): H 8.269 8.269 8.299 -0.030 RESID 512 (N): N 122.311 122.311 118.543 3.768 RESID 512 (N): HA 4.890 4.890 5.846 -0.956 RESID 512 (N): CA 51.259 51.259 50.802 0.457 RESID 512 (N): CB 39.388 39.388 39.358 0.030 RESID 512 (N): H 8.605 8.605 7.810 0.795 RESID 513 (P): HA 4.295 4.295 4.462 -0.167 RESID 513 (P): C 173.951 173.951 176.128 -2.177 RESID 513 (P): CA 63.657 63.657 63.741 -0.084 RESID 513 (P): CB 32.188 32.188 32.239 -0.051 RESID 514 (N): N 117.512 117.512 113.785 3.727 RESID 514 (N): HA 4.539 4.539 4.511 0.028 RESID 514 (N): C 175.348 175.348 173.778 1.570 RESID 514 (N): CA 53.557 53.557 52.943 0.614 RESID 514 (N): CB 39.195 39.195 40.030 -0.835 RESID 514 (N): H 8.288 8.288 8.270 0.018 RESID 515 (L): N 121.066 121.066 116.107 4.959 RESID 515 (L): HA 4.157 4.157 4.136 0.021 RESID 515 (L): C 173.686 173.686 175.874 -2.188 RESID 515 (L): CA 55.344 55.344 55.798 -0.454 RESID 515 (L): CB 42.525 42.525 39.231 3.294 RESID 515 (L): H 7.773 7.773 8.168 -0.395 RESID 516 (H): N 117.512 117.512 115.654 1.858 RESID 516 (H): HA 4.438 4.438 4.733 -0.295 RESID 516 (H): C 175.736 175.736 176.071 -0.335 RESID 516 (H): CA 55.806 55.806 55.594 0.211 RESID 516 (H): CB 28.903 28.903 30.719 -1.816 RESID 516 (H): H 8.109 8.109 9.087 -0.978 RESID 517 (Y): N 120.068 120.068 116.282 3.786 RESID 517 (Y): HA 4.206 4.206 4.464 -0.258 RESID 517 (Y): C 174.847 174.847 175.405 -0.558 RESID 517 (Y): CA 59.252 59.252 58.825 0.427 RESID 517 (Y): CB 39.066 39.066 37.690 1.376 RESID 517 (Y): H 8.070 8.070 7.682 0.388 RESID 518 (W): N 118.503 118.503 120.659 -2.156 RESID 518 (W): HA 4.549 4.549 4.749 -0.200 RESID 518 (W): C 174.443 174.443 176.637 -2.194 RESID 518 (W): CA 57.822 57.822 56.810 1.012 RESID 518 (W): CB 29.912 29.912 30.370 -0.458 RESID 518 (W): H 7.641 7.641 7.367 0.274 RESID 519 (T): N 112.242 112.242 111.856 0.386 RESID 519 (T): HA 4.340 4.340 4.386 -0.046 RESID 519 (T): C 175.579 175.579 174.351 1.228 RESID 519 (T): CA 61.791 61.791 62.751 -0.960 RESID 519 (T): CB 70.049 70.049 69.753 0.296 RESID 519 (T): H 7.887 7.887 7.660 0.227 RESID 520 (T): N 114.383 114.383 113.320 1.063 RESID 520 (T): HA 4.245 4.245 4.293 -0.048 RESID 520 (T): C 175.402 175.402 173.589 1.813 RESID 520 (T): CA 62.140 62.140 62.975 -0.835 RESID 520 (T): CB 69.994 69.994 68.847 1.147 RESID 520 (T): H 7.936 7.936 7.722 0.214 RESID 521 (Q): N 121.482 121.482 121.987 -0.505 RESID 521 (Q): HA 4.167 4.167 4.271 -0.104 RESID 521 (Q): C 174.280 174.280 175.768 -1.488 RESID 521 (Q): CA 56.569 56.569 57.143 -0.574 RESID 521 (Q): CB 29.357 29.357 29.639 -0.282 RESID 521 (Q): H 8.238 8.238 8.281 -0.043 RESID 522 (D): N 120.331 120.331 119.562 0.769 RESID 522 (D): HA 4.436 4.436 4.355 0.081 RESID 522 (D): C 173.622 173.622 176.129 -2.507 RESID 522 (D): CA 55.067 55.067 56.317 -1.250 RESID 522 (D): CB 41.079 41.079 41.001 0.078 RESID 522 (D): H 8.151 8.151 8.590 -0.439 RESID 523 (E): N 120.580 120.580 113.517 7.063 RESID 523 (E): HA 4.086 4.086 3.548 0.538 RESID 523 (E): C 173.037 173.037 175.844 -2.807 RESID 523 (E): CA 57.580 57.580 56.834 0.746 RESID 523 (E): CB 29.542 29.542 26.797 2.745 RESID 523 (E): H 8.261 8.261 8.188 0.073 RESID 524 (G): N 108.383 108.383 100.703 7.680 RESID 524 (G): C 175.981 175.981 174.248 1.733 RESID 524 (G): CA 45.936 45.936 44.492 1.444 RESID 524 (G): H 8.287 8.287 8.023 0.264 RESID 525 (A): N 122.951 122.951 124.911 -1.960 RESID 525 (A): HA 4.150 4.150 4.288 -0.138 RESID 525 (A): C 172.507 172.507 177.163 -4.656 RESID 525 (A): CA 53.068 53.068 51.216 1.852 RESID 525 (A): CB 19.406 19.406 16.892 2.514 RESID 525 (A): H 7.846 7.846 7.661 0.185 RESID 526 (A): N 122.022 122.022 121.617 0.405 RESID 526 (A): HA 4.181 4.181 3.859 0.322 RESID 526 (A): C 172.070 172.070 176.428 -4.358 RESID 526 (A): CA 53.158 53.158 52.931 0.227 RESID 526 (A): CB 19.271 19.271 17.823 1.448 RESID 526 (A): H 8.014 8.014 8.364 -0.350 RESID 527 (I): N 118.520 118.520 118.455 0.065 RESID 527 (I): HA 3.887 3.887 4.034 -0.147 RESID 527 (I): C 173.664 173.664 175.905 -2.241 RESID 527 (I): CA 62.221 62.221 62.187 0.034 RESID 527 (I): CB 38.735 38.735 38.395 0.340 RESID 527 (I): H 7.907 7.907 7.851 0.056 RESID 528 (G): N 109.901 109.901 109.885 0.016 RESID 528 (G): C 175.853 175.853 174.805 1.048 RESID 528 (G): CA 46.143 46.143 45.908 0.235 RESID 528 (G): H 8.251 8.251 8.513 -0.262 RESID 529 (A): N 122.244 122.244 120.923 1.321 RESID 529 (A): HA 3.997 3.997 3.909 0.088 RESID 529 (A): C 171.603 171.603 176.467 -4.864 RESID 529 (A): CA 54.036 54.036 53.043 0.993 RESID 529 (A): CB 19.173 19.173 17.557 1.616 RESID 529 (A): H 7.968 7.968 7.379 0.589 RESID 530 (A): N 119.150 119.150 118.175 0.975 RESID 530 (A): HA 4.055 4.055 3.750 0.305 RESID 530 (A): C 172.413 172.413 175.992 -3.579 RESID 530 (A): CA 53.591 53.591 51.438 2.153 RESID 530 (A): CB 19.102 19.102 18.720 0.382 RESID 530 (A): H 8.161 8.161 7.560 0.601 RESID 531 (W): N 115.703 115.703 115.659 0.044 RESID 531 (W): HA 4.525 4.525 4.295 0.230 RESID 531 (W): C 173.708 173.708 175.032 -1.324 RESID 531 (W): CA 57.449 57.449 56.990 0.459 RESID 531 (W): CB 30.079 30.079 26.318 3.761 RESID 531 (W): H 7.758 7.758 8.024 -0.266 RESID 532 (I): N 120.648 120.648 118.346 2.302 RESID 532 (I): HA 3.814 3.814 4.820 -1.006 RESID 532 (I): CA 63.978 63.978 58.785 5.193 RESID 532 (I): CB 37.291 37.291 38.499 -1.208 RESID 532 (I): H 7.515 7.515 8.006 -0.491 RESID 533 (P): HA 4.199 4.199 4.218 -0.019 RESID 533 (P): C 173.380 173.380 177.229 -3.849 RESID 533 (P): CA 64.877 64.877 65.014 -0.137 RESID 533 (P): CB 31.795 31.795 31.535 0.260 RESID 534 (Y): N 114.701 114.701 117.462 -2.761 RESID 534 (Y): HA 4.127 4.127 4.144 -0.017 RESID 534 (Y): C 174.356 174.356 176.555 -2.199 RESID 534 (Y): CA 60.153 60.153 60.272 -0.119 RESID 534 (Y): CB 38.665 38.665 38.173 0.492 RESID 534 (Y): H 7.558 7.558 8.117 -0.559 RESID 535 (F): N 116.978 116.978 114.175 2.803 RESID 535 (F): HA 4.381 4.381 4.759 -0.378 RESID 535 (F): C 174.160 174.160 176.620 -2.460 RESID 535 (F): CA 59.095 59.095 57.277 1.818 RESID 535 (F): CB 40.607 40.607 40.030 0.577 RESID 535 (F): H 8.003 8.003 7.897 0.106 RESID 536 (G): N 107.091 107.091 111.311 -4.220 RESID 536 (G): CA 47.335 47.335 47.191 0.143 RESID 536 (G): H 8.130 8.130 8.967 -0.837 RESID 537 (P): HA 4.244 4.244 4.706 -0.462 RESID 537 (P): C 171.319 171.319 176.016 -4.697 RESID 537 (P): CA 65.023 65.023 63.434 1.589 RESID 537 (P): CB 31.842 31.842 30.945 0.897 RESID 538 (A): N 120.335 120.335 119.069 1.266 RESID 538 (A): HA 4.104 4.104 4.606 -0.502 RESID 538 (A): C 171.431 171.431 176.326 -4.895 RESID 538 (A): CA 54.534 54.534 52.088 2.446 RESID 538 (A): CB 18.866 18.866 20.563 -1.697 RESID 538 (A): H 7.913 7.913 7.976 -0.063 RESID 539 (A): N 120.016 120.016 119.497 0.519 RESID 539 (A): HA 3.916 3.916 4.948 -1.032 RESID 539 (A): C 171.593 171.593 176.756 -5.163 RESID 539 (A): CA 54.669 54.669 52.379 2.290 RESID 539 (A): CB 18.929 18.929 20.907 -1.978 RESID 539 (A): H 8.105 8.105 7.541 0.564 RESID 540 (E): N 116.288 116.288 120.080 -3.792 RESID 540 (E): HA 3.922 3.922 4.330 -0.408 RESID 540 (E): C 171.649 171.649 177.370 -5.721 RESID 540 (E): CA 59.055 59.055 55.818 3.237 RESID 540 (E): CB 29.335 29.335 27.769 1.566 RESID 540 (E): H 8.081 8.081 8.677 -0.596 RESID 541 (G): N 107.262 107.262 108.816 -1.554 RESID 541 (G): C 174.868 174.868 175.141 -0.273 RESID 541 (G): CA 46.506 46.506 45.743 0.763 RESID 541 (G): H 8.063 8.063 9.125 -1.062 RESID 542 (I): N 120.614 120.614 122.733 -2.119 RESID 542 (I): HA 3.760 3.760 3.521 0.239 RESID 542 (I): C 173.000 173.000 176.503 -3.503 RESID 542 (I): CA 64.103 64.103 64.596 -0.493 RESID 542 (I): CB 38.394 38.394 37.763 0.631 RESID 542 (I): H 7.843 7.843 8.281 -0.438 RESID 543 (Y): N 120.210 120.210 118.037 2.173 RESID 543 (Y): HA 4.178 4.178 4.269 -0.091 RESID 543 (Y): C 173.268 173.268 176.698 -3.430 RESID 543 (Y): CA 60.547 60.547 59.283 1.264 RESID 543 (Y): CB 38.923 38.923 35.645 3.278 RESID 543 (Y): H 8.027 8.027 8.622 -0.595 RESID 544 (A): N 121.025 121.025 121.072 -0.047 RESID 544 (A): HA 3.953 3.953 3.674 0.279 RESID 544 (A): C 171.072 171.072 179.117 -8.045 RESID 544 (A): CA 54.440 54.440 53.753 0.687 RESID 544 (A): CB 19.028 19.028 17.645 1.383 RESID 544 (A): H 8.079 8.079 6.974 1.105 RESID 545 (E): N 116.132 116.132 119.240 -3.108 RESID 545 (E): HA 4.096 4.096 4.041 0.055 RESID 545 (E): C 172.525 172.525 178.393 -5.868 RESID 545 (E): CA 57.355 57.355 57.689 -0.334 RESID 545 (E): CB 29.517 29.517 29.810 -0.293 RESID 545 (E): H 7.880 7.880 8.267 -0.387 RESID 546 (G): N 107.283 107.283 108.277 -0.994 RESID 546 (G): C 175.638 175.638 174.402 1.236 RESID 546 (G): CA 46.241 46.241 46.539 -0.298 RESID 546 (G): H 8.028 8.028 8.357 -0.329 RESID 547 (L): N 119.944 119.944 112.331 7.613 RESID 547 (L): HA 4.127 4.127 4.857 -0.730 RESID 547 (L): C 172.747 172.747 176.144 -3.397 RESID 547 (L): CA 56.418 56.418 55.409 1.009 RESID 547 (L): CB 42.717 42.717 43.638 -0.921 RESID 547 (L): H 7.865 7.865 8.088 -0.223 RESID 548 (M): N 115.796 115.796 115.740 0.056 RESID 548 (M): HA 4.231 4.231 4.476 -0.245 RESID 548 (M): C 173.854 173.854 175.964 -2.110 RESID 548 (M): CA 55.914 55.914 56.169 -0.255 RESID 548 (M): CB 32.474 32.474 33.897 -1.423 RESID 548 (M): H 7.958 7.958 8.407 -0.449 RESID 549 (H): N 116.928 116.928 119.435 -2.507 RESID 549 (H): HA 4.572 4.572 4.428 0.144 RESID 549 (H): C 175.817 175.817 176.608 -0.791 RESID 549 (H): CA 55.746 55.746 58.698 -2.952 RESID 549 (H): CB 28.918 28.918 29.090 -0.172 RESID 549 (H): H 8.059 8.059 8.518 -0.459 RESID 550 (N): N 118.413 118.413 115.263 3.150 RESID 550 (N): HA 4.554 4.554 4.674 -0.120 RESID 550 (N): C 174.738 174.738 175.491 -0.753 RESID 550 (N): CA 53.874 53.874 53.721 0.153 RESID 550 (N): CB 38.883 38.883 38.587 0.296 RESID 550 (N): H 8.222 8.222 8.617 -0.395 RESID 551 (Q): N 119.844 119.844 118.656 1.188 RESID 551 (Q): HA 4.217 4.217 4.133 0.084 RESID 551 (Q): C 173.745 173.745 175.393 -1.648 RESID 551 (Q): CA 56.477 56.477 56.863 -0.386 RESID 551 (Q): CB 29.046 29.046 29.353 -0.307 RESID 551 (Q): H 8.336 8.336 7.614 0.722 RESID 552 (D): N 119.497 119.497 117.917 1.580 RESID 552 (D): HA 4.434 4.434 4.696 -0.262 RESID 552 (D): C 173.446 173.446 176.599 -3.153 RESID 552 (D): CA 55.146 55.146 54.156 0.990 RESID 552 (D): CB 41.174 41.174 42.610 -1.436 RESID 552 (D): H 8.192 8.192 8.518 -0.326 RESID 553 (G): N 107.920 107.920 106.804 1.116 RESID 553 (G): C 175.627 175.627 173.173 2.454 RESID 553 (G): CA 45.791 45.791 45.025 0.766 RESID 553 (G): H 8.114 8.114 7.774 0.340 RESID 554 (L): N 121.436 121.436 118.698 2.738 RESID 554 (L): HA 4.150 4.150 4.435 -0.285 RESID 554 (L): C 172.742 172.742 174.882 -2.140 RESID 554 (L): CA 56.520 56.520 55.251 1.269 RESID 554 (L): CB 42.857 42.857 41.148 1.709 RESID 554 (L): H 8.055 8.055 7.709 0.346 RESID 555 (I): N 117.147 117.147 123.261 -6.114 RESID 555 (I): HA 3.947 3.947 4.533 -0.586 RESID 555 (I): C 174.354 174.354 176.501 -2.147 RESID 555 (I): CA 62.214 62.214 58.244 3.970 RESID 555 (I): CB 38.447 38.447 38.652 -0.205 RESID 555 (I): H 7.946 7.946 7.937 0.009 RESID 556 (C): N 119.354 119.354 124.361 -5.007 RESID 556 (C): HA 4.439 4.439 4.299 0.140 RESID 556 (C): C 174.864 174.864 176.374 -1.510 RESID 556 (C): CA 55.915 55.915 60.023 -4.107 RESID 556 (C): CB 40.902 40.902 27.473 13.430 RESID 556 (C): H 8.193 8.193 8.766 -0.573 RESID 557 (G): N 108.370 108.370 107.838 0.532 RESID 557 (G): C 176.365 176.365 174.266 2.099 RESID 557 (G): CA 45.923 45.923 46.649 -0.726 RESID 557 (G): H 8.112 8.112 8.508 -0.396 RESID 558 (L): N 120.302 120.302 113.948 6.354 RESID 558 (L): HA 4.209 4.209 4.708 -0.499 RESID 558 (L): C 173.387 173.387 175.323 -1.936 RESID 558 (L): CA 55.568 55.568 55.375 0.193 RESID 558 (L): CB 42.943 42.943 43.553 -0.611 RESID 558 (L): H 7.816 7.816 7.811 0.005 RESID 559 (R): N 119.826 119.826 119.797 0.029 RESID 559 (R): HA 4.246 4.246 4.328 -0.082 RESID 559 (R): C 175.047 175.047 174.400 0.647 RESID 559 (R): CA 55.858 55.858 56.513 -0.654 RESID 559 (R): CB 30.806 30.806 31.541 -0.736 RESID 559 (R): H 7.996 7.996 7.927 0.069 N HA C CA CB H RESID 509 (P): ----- -0.315 -1.728 0.834 0.253 ----- RESID 510 (K): 3.190 0.118 -1.737 -0.880 3.320 -0.015 RESID 511 (C): 5.307 -0.064 3.122 -1.175 14.781 -0.030 RESID 512 (N): 3.768 -0.956 ----- 0.457 0.030 0.795 RESID 513 (P): ----- -0.167 -2.177 -0.084 -0.051 ----- RESID 514 (N): 3.727 0.028 1.570 0.614 -0.835 0.018 RESID 515 (L): 4.959 0.021 -2.188 -0.454 3.294 -0.395 RESID 516 (H): 1.858 -0.295 -0.335 0.211 -1.816 -0.978 RESID 517 (Y): 3.786 -0.258 -0.558 0.427 1.376 0.388 RESID 518 (W): -2.156 -0.200 -2.194 1.012 -0.458 0.274 RESID 519 (T): 0.386 -0.046 1.228 -0.960 0.296 0.227 RESID 520 (T): 1.063 -0.048 1.813 -0.835 1.147 0.214 RESID 521 (Q): -0.505 -0.104 -1.488 -0.574 -0.282 -0.043 RESID 522 (D): 0.769 0.081 -2.507 -1.250 0.078 -0.439 RESID 523 (E): 7.063 0.538 -2.807 0.746 2.745 0.073 RESID 524 (G): 7.680 ----- 1.733 1.444 ----- 0.264 RESID 525 (A): -1.960 -0.138 -4.656 1.852 2.514 0.185 RESID 526 (A): 0.405 0.322 -4.358 0.227 1.448 -0.350 RESID 527 (I): 0.065 -0.147 -2.241 0.034 0.340 0.056 RESID 528 (G): 0.016 ----- 1.048 0.235 ----- -0.262 RESID 529 (A): 1.321 0.088 -4.864 0.993 1.616 0.589 RESID 530 (A): 0.975 0.305 -3.579 2.153 0.382 0.601 RESID 531 (W): 0.044 0.230 -1.324 0.459 3.761 -0.266 RESID 532 (I): 2.302 -1.006 ----- 5.193 -1.208 -0.491 RESID 533 (P): ----- -0.019 -3.849 -0.137 0.260 ----- RESID 534 (Y): -2.761 -0.017 -2.199 -0.119 0.492 -0.559 RESID 535 (F): 2.803 -0.378 -2.460 1.818 0.577 0.106 RESID 536 (G): -4.220 ----- ----- 0.143 ----- -0.837 RESID 537 (P): ----- -0.462 -4.697 1.589 0.897 ----- RESID 538 (A): 1.266 -0.502 -4.895 2.446 -1.697 -0.063 RESID 539 (A): 0.519 -1.032 -5.163 2.290 -1.978 0.564 RESID 540 (E): -3.792 -0.408 -5.721 3.237 1.566 -0.596 RESID 541 (G): -1.554 ----- -0.273 0.763 ----- -1.062 RESID 542 (I): -2.119 0.239 -3.503 -0.493 0.631 -0.438 RESID 543 (Y): 2.173 -0.091 -3.430 1.264 3.278 -0.595 RESID 544 (A): -0.047 0.279 -8.045 0.687 1.383 1.105 RESID 545 (E): -3.108 0.055 -5.868 -0.334 -0.293 -0.387 RESID 546 (G): -0.994 ----- 1.236 -0.298 ----- -0.329 RESID 547 (L): 7.613 -0.730 -3.397 1.009 -0.921 -0.223 RESID 548 (M): 0.056 -0.245 -2.110 -0.255 -1.423 -0.449 RESID 549 (H): -2.507 0.144 -0.791 -2.952 -0.172 -0.459 RESID 550 (N): 3.150 -0.120 -0.753 0.153 0.296 -0.395 RESID 551 (Q): 1.188 0.084 -1.648 -0.386 -0.307 0.722 RESID 552 (D): 1.580 -0.262 -3.153 0.990 -1.436 -0.326 RESID 553 (G): 1.116 ----- 2.454 0.766 ----- 0.340 RESID 554 (L): 2.738 -0.285 -2.140 1.269 1.709 0.346 RESID 555 (I): -6.114 -0.586 -2.147 3.970 -0.205 0.009 RESID 556 (C): -5.007 0.140 -1.510 -4.107 13.430 -0.573 RESID 557 (G): 0.532 ----- 2.099 -0.726 ----- -0.396 RESID 558 (L): 6.354 -0.499 -1.936 0.193 -0.611 0.005 RESID 559 (R): 0.029 -0.082 0.647 -0.654 -0.736 0.069 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 48 Average Difference: -0.890 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 59 Average Difference: 0.082 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 3.075 ppm Count: 48 Average Difference: 1.906 +/- 2.439 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 52 Average Difference: -0.423 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 3.319 ppm Count: 45 Average Difference: -1.065 +/- 3.179 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 48 Average Difference: 0.080 +/- 0.464 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.688 120.688 121.217 -0.529 RESID 508 (Q): HA 4.590 4.590 4.390 0.200 RESID 508 (Q): CA 53.781 53.781 54.654 -0.873 RESID 508 (Q): CB 29.074 29.074 28.561 0.513 RESID 508 (Q): H 8.558 8.558 8.328 0.230 RESID 509 (P): HA 4.322 4.322 4.557 -0.235 RESID 509 (P): C 173.716 173.716 175.442 -1.726 RESID 509 (P): CA 63.284 63.284 62.283 1.001 RESID 509 (P): CB 32.273 32.273 31.976 0.297 RESID 510 (K): N 121.212 121.212 116.993 4.219 RESID 510 (K): HA 4.205 4.205 3.989 0.216 RESID 510 (K): C 173.988 173.988 175.115 -1.127 RESID 510 (K): CA 56.301 56.301 56.772 -0.471 RESID 510 (K): CB 33.419 33.419 30.791 2.628 RESID 510 (K): H 8.322 8.322 8.202 0.120 RESID 511 (C): N 119.342 119.342 115.094 4.248 RESID 511 (C): HA 4.558 4.558 4.586 -0.028 RESID 511 (C): C 176.901 176.901 174.090 2.811 RESID 511 (C): CA 55.516 55.516 57.374 -1.858 RESID 511 (C): CB 41.836 41.836 27.153 14.683 RESID 511 (C): H 8.269 8.269 8.288 -0.019 RESID 512 (N): N 122.311 122.311 120.918 1.393 RESID 512 (N): HA 4.890 4.890 5.005 -0.115 RESID 512 (N): CA 51.259 51.259 52.387 -1.128 RESID 512 (N): CB 39.388 39.388 38.869 0.519 RESID 512 (N): H 8.605 8.605 8.026 0.579 RESID 513 (P): HA 4.295 4.295 4.501 -0.206 RESID 513 (P): C 173.951 173.951 176.236 -2.285 RESID 513 (P): CA 63.657 63.657 63.609 0.048 RESID 513 (P): CB 32.188 32.188 32.836 -0.648 RESID 514 (N): N 117.512 117.512 115.203 2.309 RESID 514 (N): HA 4.539 4.539 4.701 -0.162 RESID 514 (N): C 175.348 175.348 174.042 1.306 RESID 514 (N): CA 53.557 53.557 53.008 0.549 RESID 514 (N): CB 39.195 39.195 40.316 -1.121 RESID 514 (N): H 8.288 8.288 8.101 0.187 RESID 515 (L): N 121.066 121.066 115.678 5.388 RESID 515 (L): HA 4.157 4.157 3.801 0.356 RESID 515 (L): C 173.686 173.686 175.133 -1.447 RESID 515 (L): CA 55.344 55.344 55.660 -0.316 RESID 515 (L): CB 42.525 42.525 39.713 2.812 RESID 515 (L): H 7.773 7.773 8.230 -0.457 RESID 516 (H): N 117.512 117.512 115.257 2.255 RESID 516 (H): HA 4.438 4.438 4.642 -0.204 RESID 516 (H): C 175.736 175.736 175.907 -0.171 RESID 516 (H): CA 55.806 55.806 56.422 -0.616 RESID 516 (H): CB 28.903 28.903 30.651 -1.748 RESID 516 (H): H 8.109 8.109 8.402 -0.293 RESID 517 (Y): N 120.068 120.068 116.911 3.157 RESID 517 (Y): HA 4.206 4.206 4.412 -0.206 RESID 517 (Y): C 174.847 174.847 175.474 -0.627 RESID 517 (Y): CA 59.252 59.252 57.068 2.184 RESID 517 (Y): CB 39.066 39.066 37.202 1.864 RESID 517 (Y): H 8.070 8.070 7.612 0.458 RESID 518 (W): N 118.503 118.503 122.291 -3.788 RESID 518 (W): HA 4.549 4.549 4.743 -0.194 RESID 518 (W): C 174.443 174.443 176.436 -1.993 RESID 518 (W): CA 57.822 57.822 56.032 1.790 RESID 518 (W): CB 29.912 29.912 31.230 -1.318 RESID 518 (W): H 7.641 7.641 7.222 0.419 RESID 519 (T): N 112.242 112.242 120.006 -7.764 RESID 519 (T): HA 4.340 4.340 3.760 0.580 RESID 519 (T): C 175.579 175.579 174.630 0.949 RESID 519 (T): CA 61.791 61.791 65.248 -3.457 RESID 519 (T): CB 70.049 70.049 68.866 1.183 RESID 519 (T): H 7.887 7.887 8.464 -0.577 RESID 520 (T): N 114.383 114.383 108.055 6.328 RESID 520 (T): HA 4.245 4.245 4.296 -0.051 RESID 520 (T): C 175.402 175.402 172.573 2.829 RESID 520 (T): CA 62.140 62.140 62.104 0.036 RESID 520 (T): CB 69.994 69.994 68.925 1.069 RESID 520 (T): H 7.936 7.936 7.544 0.392 RESID 521 (Q): N 121.482 121.482 122.119 -0.637 RESID 521 (Q): HA 4.167 4.167 4.165 0.002 RESID 521 (Q): C 174.280 174.280 175.135 -0.855 RESID 521 (Q): CA 56.569 56.569 56.586 -0.017 RESID 521 (Q): CB 29.357 29.357 29.261 0.096 RESID 521 (Q): H 8.238 8.238 7.971 0.267 RESID 522 (D): N 120.331 120.331 121.970 -1.639 RESID 522 (D): HA 4.436 4.436 4.360 0.076 RESID 522 (D): C 173.622 173.622 176.642 -3.020 RESID 522 (D): CA 55.067 55.067 55.387 -0.320 RESID 522 (D): CB 41.079 41.079 39.500 1.579 RESID 522 (D): H 8.151 8.151 8.710 -0.559 RESID 523 (E): N 120.580 120.580 123.412 -2.832 RESID 523 (E): HA 4.086 4.086 4.185 -0.099 RESID 523 (E): C 173.037 173.037 176.341 -3.304 RESID 523 (E): CA 57.580 57.580 55.109 2.471 RESID 523 (E): CB 29.542 29.542 27.234 2.308 RESID 523 (E): H 8.261 8.261 8.123 0.138 RESID 524 (G): N 108.383 108.383 108.126 0.257 RESID 524 (G): C 175.981 175.981 174.329 1.652 RESID 524 (G): CA 45.936 45.936 45.068 0.868 RESID 524 (G): H 8.287 8.287 7.846 0.441 RESID 525 (A): N 122.951 122.951 124.055 -1.104 RESID 525 (A): HA 4.150 4.150 4.321 -0.171 RESID 525 (A): C 172.507 172.507 177.833 -5.326 RESID 525 (A): CA 53.068 53.068 51.440 1.629 RESID 525 (A): CB 19.406 19.406 16.883 2.523 RESID 525 (A): H 7.846 7.846 8.044 -0.198 RESID 526 (A): N 122.022 122.022 121.565 0.457 RESID 526 (A): HA 4.181 4.181 3.842 0.339 RESID 526 (A): C 172.070 172.070 176.397 -4.327 RESID 526 (A): CA 53.158 53.158 52.929 0.229 RESID 526 (A): CB 19.271 19.271 17.958 1.313 RESID 526 (A): H 8.014 8.014 8.416 -0.402 RESID 527 (I): N 118.520 118.520 119.458 -0.938 RESID 527 (I): HA 3.887 3.887 4.073 -0.186 RESID 527 (I): C 173.664 173.664 176.640 -2.976 RESID 527 (I): CA 62.221 62.221 61.861 0.360 RESID 527 (I): CB 38.735 38.735 37.893 0.842 RESID 527 (I): H 7.907 7.907 8.047 -0.140 RESID 528 (G): N 109.901 109.901 109.134 0.767 RESID 528 (G): C 175.853 175.853 174.597 1.256 RESID 528 (G): CA 46.143 46.143 46.115 0.028 RESID 528 (G): H 8.251 8.251 8.264 -0.013 RESID 529 (A): N 122.244 122.244 121.245 0.999 RESID 529 (A): HA 3.997 3.997 3.888 0.109 RESID 529 (A): C 171.603 171.603 176.490 -4.887 RESID 529 (A): CA 54.036 54.036 53.019 1.017 RESID 529 (A): CB 19.173 19.173 17.630 1.543 RESID 529 (A): H 7.968 7.968 7.497 0.471 RESID 530 (A): N 119.150 119.150 118.152 0.998 RESID 530 (A): HA 4.055 4.055 3.736 0.319 RESID 530 (A): C 172.413 172.413 175.971 -3.558 RESID 530 (A): CA 53.591 53.591 51.424 2.167 RESID 530 (A): CB 19.102 19.102 18.691 0.411 RESID 530 (A): H 8.161 8.161 7.540 0.621 RESID 531 (W): N 115.703 115.703 115.617 0.086 RESID 531 (W): HA 4.525 4.525 4.233 0.292 RESID 531 (W): C 173.708 173.708 174.914 -1.206 RESID 531 (W): CA 57.449 57.449 56.930 0.519 RESID 531 (W): CB 30.079 30.079 26.296 3.783 RESID 531 (W): H 7.758 7.758 7.993 -0.235 RESID 532 (I): N 120.648 120.648 118.158 2.490 RESID 532 (I): HA 3.814 3.814 4.436 -0.622 RESID 532 (I): CA 63.978 63.978 58.532 5.447 RESID 532 (I): CB 37.291 37.291 38.398 -1.107 RESID 532 (I): H 7.515 7.515 7.905 -0.390 RESID 533 (P): HA 4.199 4.199 4.182 0.017 RESID 533 (P): C 173.380 173.380 176.945 -3.565 RESID 533 (P): CA 64.877 64.877 65.139 -0.262 RESID 533 (P): CB 31.795 31.795 31.058 0.737 RESID 534 (Y): N 114.701 114.701 117.097 -2.396 RESID 534 (Y): HA 4.127 4.127 4.179 -0.052 RESID 534 (Y): C 174.356 174.356 176.819 -2.463 RESID 534 (Y): CA 60.153 60.153 59.877 0.276 RESID 534 (Y): CB 38.665 38.665 37.847 0.818 RESID 534 (Y): H 7.558 7.558 7.940 -0.382 RESID 535 (F): N 116.978 116.978 112.554 4.424 RESID 535 (F): HA 4.381 4.381 4.979 -0.598 RESID 535 (F): C 174.160 174.160 176.090 -1.930 RESID 535 (F): CA 59.095 59.095 55.481 3.614 RESID 535 (F): CB 40.607 40.607 38.851 1.756 RESID 535 (F): H 8.003 8.003 6.916 1.087 RESID 536 (G): N 107.091 107.091 111.990 -4.899 RESID 536 (G): CA 47.335 47.335 46.466 0.869 RESID 536 (G): H 8.130 8.130 8.779 -0.649 RESID 537 (P): HA 4.244 4.244 4.662 -0.418 RESID 537 (P): C 171.319 171.319 175.898 -4.579 RESID 537 (P): CA 65.023 65.023 63.382 1.641 RESID 537 (P): CB 31.842 31.842 30.920 0.922 RESID 538 (A): N 120.335 120.335 118.904 1.431 RESID 538 (A): HA 4.104 4.104 4.588 -0.484 RESID 538 (A): C 171.431 171.431 176.254 -4.823 RESID 538 (A): CA 54.534 54.534 52.215 2.319 RESID 538 (A): CB 18.866 18.866 20.631 -1.766 RESID 538 (A): H 7.913 7.913 7.991 -0.078 RESID 539 (A): N 120.016 120.016 119.427 0.589 RESID 539 (A): HA 3.916 3.916 4.782 -0.866 RESID 539 (A): C 171.593 171.593 177.039 -5.446 RESID 539 (A): CA 54.669 54.669 52.815 1.854 RESID 539 (A): CB 18.929 18.929 20.310 -1.381 RESID 539 (A): H 8.105 8.105 7.523 0.582 RESID 540 (E): N 116.288 116.288 120.874 -4.586 RESID 540 (E): HA 3.922 3.922 4.379 -0.457 RESID 540 (E): C 171.649 171.649 177.006 -5.357 RESID 540 (E): CA 59.055 59.055 56.165 2.890 RESID 540 (E): CB 29.335 29.335 27.778 1.557 RESID 540 (E): H 8.081 8.081 8.510 -0.429 RESID 541 (G): N 107.262 107.262 108.750 -1.488 RESID 541 (G): C 174.868 174.868 174.963 -0.095 RESID 541 (G): CA 46.506 46.506 45.602 0.904 RESID 541 (G): H 8.063 8.063 9.108 -1.045 RESID 542 (I): N 120.614 120.614 121.376 -0.762 RESID 542 (I): HA 3.760 3.760 3.584 0.176 RESID 542 (I): C 173.000 173.000 176.225 -3.225 RESID 542 (I): CA 64.103 64.103 63.842 0.261 RESID 542 (I): CB 38.394 38.394 37.809 0.585 RESID 542 (I): H 7.843 7.843 8.059 -0.216 RESID 543 (Y): N 120.210 120.210 117.425 2.785 RESID 543 (Y): HA 4.178 4.178 4.114 0.064 RESID 543 (Y): C 173.268 173.268 176.768 -3.500 RESID 543 (Y): CA 60.547 60.547 59.449 1.098 RESID 543 (Y): CB 38.923 38.923 35.920 3.003 RESID 543 (Y): H 8.027 8.027 8.478 -0.451 RESID 544 (A): N 121.025 121.025 121.148 -0.123 RESID 544 (A): HA 3.953 3.953 3.740 0.213 RESID 544 (A): C 171.072 171.072 179.164 -8.092 RESID 544 (A): CA 54.440 54.440 53.853 0.587 RESID 544 (A): CB 19.028 19.028 17.690 1.338 RESID 544 (A): H 8.079 8.079 7.113 0.966 RESID 545 (E): N 116.132 116.132 118.610 -2.478 RESID 545 (E): HA 4.096 4.096 4.013 0.083 RESID 545 (E): C 172.525 172.525 178.387 -5.862 RESID 545 (E): CA 57.355 57.355 57.499 -0.144 RESID 545 (E): CB 29.517 29.517 29.518 -0.001 RESID 545 (E): H 7.880 7.880 8.278 -0.398 RESID 546 (G): N 107.283 107.283 108.321 -1.038 RESID 546 (G): C 175.638 175.638 174.366 1.272 RESID 546 (G): CA 46.241 46.241 46.540 -0.299 RESID 546 (G): H 8.028 8.028 8.352 -0.324 RESID 547 (L): N 119.944 119.944 112.374 7.570 RESID 547 (L): HA 4.127 4.127 4.850 -0.723 RESID 547 (L): C 172.747 172.747 176.161 -3.414 RESID 547 (L): CA 56.418 56.418 55.377 1.041 RESID 547 (L): CB 42.717 42.717 43.671 -0.954 RESID 547 (L): H 7.865 7.865 8.112 -0.247 RESID 548 (M): N 115.796 115.796 115.424 0.372 RESID 548 (M): HA 4.231 4.231 4.626 -0.395 RESID 548 (M): C 173.854 173.854 176.362 -2.508 RESID 548 (M): CA 55.914 55.914 56.368 -0.454 RESID 548 (M): CB 32.474 32.474 33.747 -1.273 RESID 548 (M): H 7.958 7.958 8.283 -0.325 RESID 549 (H): N 116.928 116.928 119.090 -2.162 RESID 549 (H): HA 4.572 4.572 4.719 -0.147 RESID 549 (H): C 175.817 175.817 176.152 -0.335 RESID 549 (H): CA 55.746 55.746 58.106 -2.360 RESID 549 (H): CB 28.918 28.918 29.137 -0.219 RESID 549 (H): H 8.059 8.059 8.619 -0.560 RESID 550 (N): N 118.413 118.413 115.424 2.989 RESID 550 (N): HA 4.554 4.554 4.633 -0.079 RESID 550 (N): C 174.738 174.738 176.112 -1.374 RESID 550 (N): CA 53.874 53.874 52.910 0.964 RESID 550 (N): CB 38.883 38.883 37.677 1.206 RESID 550 (N): H 8.222 8.222 8.657 -0.435 RESID 551 (Q): N 119.844 119.844 119.134 0.710 RESID 551 (Q): HA 4.217 4.217 4.153 0.064 RESID 551 (Q): C 173.745 173.745 175.531 -1.786 RESID 551 (Q): CA 56.477 56.477 57.080 -0.603 RESID 551 (Q): CB 29.046 29.046 29.282 -0.236 RESID 551 (Q): H 8.336 8.336 7.789 0.547 RESID 552 (D): N 119.497 119.497 116.119 3.378 RESID 552 (D): HA 4.434 4.434 4.749 -0.315 RESID 552 (D): C 173.446 173.446 176.302 -2.856 RESID 552 (D): CA 55.146 55.146 54.751 0.395 RESID 552 (D): CB 41.174 41.174 43.557 -2.383 RESID 552 (D): H 8.192 8.192 8.486 -0.294 RESID 553 (G): N 107.920 107.920 107.742 0.178 RESID 553 (G): C 175.627 175.627 174.676 0.951 RESID 553 (G): CA 45.791 45.791 45.128 0.663 RESID 553 (G): H 8.114 8.114 7.925 0.189 RESID 554 (L): N 121.436 121.436 119.067 2.369 RESID 554 (L): HA 4.150 4.150 4.173 -0.023 RESID 554 (L): C 172.742 172.742 176.697 -3.955 RESID 554 (L): CA 56.520 56.520 56.828 -0.308 RESID 554 (L): CB 42.857 42.857 41.674 1.183 RESID 554 (L): H 8.055 8.055 7.819 0.236 RESID 555 (I): N 117.147 117.147 114.590 2.557 RESID 555 (I): HA 3.947 3.947 3.943 0.004 RESID 555 (I): C 174.354 174.354 176.877 -2.523 RESID 555 (I): CA 62.214 62.214 61.458 0.756 RESID 555 (I): CB 38.447 38.447 35.597 2.849 RESID 555 (I): H 7.946 7.946 7.858 0.088 RESID 556 (C): N 119.354 119.354 124.736 -5.382 RESID 556 (C): HA 4.439 4.439 4.117 0.322 RESID 556 (C): C 174.864 174.864 175.872 -1.008 RESID 556 (C): CA 55.915 55.915 60.675 -4.760 RESID 556 (C): CB 40.902 40.902 27.568 13.334 RESID 556 (C): H 8.193 8.193 8.995 -0.802 RESID 557 (G): N 108.370 108.370 107.249 1.121 RESID 557 (G): C 176.365 176.365 173.906 2.459 RESID 557 (G): CA 45.923 45.923 47.022 -1.099 RESID 557 (G): H 8.112 8.112 8.578 -0.466 RESID 558 (L): N 120.302 120.302 113.817 6.485 RESID 558 (L): HA 4.209 4.209 4.393 -0.184 RESID 558 (L): C 173.387 173.387 175.473 -2.086 RESID 558 (L): CA 55.568 55.568 54.790 0.778 RESID 558 (L): CB 42.943 42.943 42.345 0.598 RESID 558 (L): H 7.816 7.816 7.446 0.370 RESID 559 (R): N 119.826 119.826 120.552 -0.726 RESID 559 (R): HA 4.246 4.246 4.001 0.245 RESID 559 (R): C 175.047 175.047 175.178 -0.131 RESID 559 (R): CA 55.858 55.858 57.253 -1.395 RESID 559 (R): CB 30.806 30.806 29.409 1.397 RESID 559 (R): H 7.996 7.996 7.915 0.081 N HA C CA CB H RESID 509 (P): ----- -0.235 -1.726 1.001 0.297 ----- RESID 510 (K): 4.219 0.216 -1.127 -0.471 2.628 0.120 RESID 511 (C): 4.248 -0.028 2.811 -1.858 14.683 -0.019 RESID 512 (N): 1.393 -0.115 ----- -1.128 0.519 0.579 RESID 513 (P): ----- -0.206 -2.285 0.048 -0.648 ----- RESID 514 (N): 2.309 -0.162 1.306 0.549 -1.121 0.187 RESID 515 (L): 5.388 0.356 -1.447 -0.316 2.812 -0.457 RESID 516 (H): 2.255 -0.204 -0.171 -0.616 -1.748 -0.293 RESID 517 (Y): 3.157 -0.206 -0.627 2.184 1.864 0.458 RESID 518 (W): -3.788 -0.194 -1.993 1.790 -1.318 0.419 RESID 519 (T): -7.764 0.580 0.949 -3.457 1.183 -0.577 RESID 520 (T): 6.328 -0.051 2.829 0.036 1.069 0.392 RESID 521 (Q): -0.637 0.002 -0.855 -0.017 0.096 0.267 RESID 522 (D): -1.639 0.076 -3.020 -0.320 1.579 -0.559 RESID 523 (E): -2.832 -0.099 -3.304 2.471 2.308 0.138 RESID 524 (G): 0.257 ----- 1.652 0.868 ----- 0.441 RESID 525 (A): -1.104 -0.171 -5.326 1.629 2.523 -0.198 RESID 526 (A): 0.457 0.339 -4.327 0.229 1.313 -0.402 RESID 527 (I): -0.938 -0.186 -2.976 0.360 0.842 -0.140 RESID 528 (G): 0.767 ----- 1.256 0.028 ----- -0.013 RESID 529 (A): 0.999 0.109 -4.887 1.017 1.543 0.471 RESID 530 (A): 0.998 0.319 -3.558 2.167 0.411 0.621 RESID 531 (W): 0.086 0.292 -1.206 0.519 3.783 -0.235 RESID 532 (I): 2.490 -0.622 ----- 5.447 -1.107 -0.390 RESID 533 (P): ----- 0.017 -3.565 -0.262 0.737 ----- RESID 534 (Y): -2.396 -0.052 -2.463 0.276 0.818 -0.382 RESID 535 (F): 4.424 -0.598 -1.930 3.614 1.756 1.087 RESID 536 (G): -4.899 ----- ----- 0.869 ----- -0.649 RESID 537 (P): ----- -0.418 -4.579 1.641 0.922 ----- RESID 538 (A): 1.431 -0.484 -4.823 2.319 -1.766 -0.078 RESID 539 (A): 0.589 -0.866 -5.446 1.854 -1.381 0.582 RESID 540 (E): -4.586 -0.457 -5.357 2.890 1.557 -0.429 RESID 541 (G): -1.488 ----- -0.095 0.904 ----- -1.045 RESID 542 (I): -0.762 0.176 -3.225 0.261 0.585 -0.216 RESID 543 (Y): 2.785 0.064 -3.500 1.098 3.003 -0.451 RESID 544 (A): -0.123 0.213 -8.092 0.587 1.338 0.966 RESID 545 (E): -2.478 0.083 -5.862 -0.144 -0.001 -0.398 RESID 546 (G): -1.038 ----- 1.272 -0.299 ----- -0.324 RESID 547 (L): 7.570 -0.723 -3.414 1.041 -0.954 -0.247 RESID 548 (M): 0.372 -0.395 -2.508 -0.454 -1.273 -0.325 RESID 549 (H): -2.162 -0.147 -0.335 -2.360 -0.219 -0.560 RESID 550 (N): 2.989 -0.079 -1.374 0.964 1.206 -0.435 RESID 551 (Q): 0.710 0.064 -1.786 -0.603 -0.236 0.547 RESID 552 (D): 3.378 -0.315 -2.856 0.395 -2.383 -0.294 RESID 553 (G): 0.178 ----- 0.951 0.663 ----- 0.189 RESID 554 (L): 2.369 -0.023 -3.955 -0.308 1.183 0.236 RESID 555 (I): 2.557 0.004 -2.523 0.756 2.849 0.088 RESID 556 (C): -5.382 0.322 -1.008 -4.760 13.334 -0.802 RESID 557 (G): 1.121 ----- 2.459 -1.099 ----- -0.466 RESID 558 (L): 6.485 -0.184 -2.086 0.778 0.598 0.370 RESID 559 (R): -0.726 0.245 -0.131 -1.395 1.397 0.081 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 48 Average Difference: -0.563 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 59 Average Difference: 0.022 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 3.124 ppm Count: 48 Average Difference: 1.964 +/- 2.455 ppm DATA CS_STAT_INFO CA RMS: 1.670 ppm Count: 52 Average Difference: -0.394 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 3.338 ppm Count: 45 Average Difference: -1.269 +/- 3.122 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 48 Average Difference: 0.040 +/- 0.464 ppm