For BMRB entry 17813: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.981 -1.346 RESID 312 (G): CA 44.750 44.750 44.577 0.173 RESID 312 (G): H 7.807 7.807 7.926 -0.119 RESID 314 (S): N 120.932 120.932 117.070 3.862 RESID 314 (S): HA 4.419 4.419 4.662 -0.243 RESID 314 (S): C 175.758 175.758 173.532 2.226 RESID 314 (S): CB 63.883 63.883 65.088 -1.205 RESID 314 (S): H 10.352 10.352 8.286 2.066 RESID 315 (C): N 125.726 125.726 121.737 3.989 RESID 315 (C): HA 4.654 4.654 4.709 -0.055 RESID 315 (C): C 176.726 176.726 175.241 1.485 RESID 315 (C): CA 58.228 58.228 58.304 -0.076 RESID 315 (C): CB 32.482 32.482 28.826 3.656 RESID 315 (C): H 9.204 9.204 8.747 0.457 RESID 316 (K): N 127.481 127.481 125.046 2.435 RESID 316 (K): HA 4.656 4.656 4.262 0.394 RESID 316 (K): C 177.105 177.105 177.543 -0.438 RESID 316 (K): CA 58.057 58.057 58.236 -0.179 RESID 316 (K): CB 32.344 32.344 33.060 -0.716 RESID 316 (K): H 8.945 8.945 8.812 0.133 RESID 317 (H): N 122.050 122.050 115.812 6.238 RESID 317 (H): HA 4.345 4.345 4.827 -0.482 RESID 317 (H): C 176.465 176.465 175.826 0.639 RESID 317 (H): CA 59.380 59.380 57.607 1.773 RESID 317 (H): CB 31.189 31.189 30.818 0.371 RESID 317 (H): H 8.891 8.891 8.639 0.252 RESID 318 (C): N 115.749 115.749 116.500 -0.751 RESID 318 (C): HA 4.807 4.807 4.668 0.139 RESID 318 (C): C 176.936 176.936 175.940 0.996 RESID 318 (C): CA 58.169 58.169 59.316 -1.147 RESID 318 (C): CB 31.785 31.785 27.822 3.963 RESID 318 (C): H 8.094 8.094 8.526 -0.432 RESID 319 (K): N 120.183 120.183 121.325 -1.142 RESID 319 (K): HA 3.868 3.868 3.978 -0.110 RESID 319 (K): C 174.533 174.533 176.772 -2.239 RESID 319 (K): CA 57.782 57.782 59.461 -1.679 RESID 319 (K): CB 28.852 28.852 32.032 -3.179 RESID 319 (K): H 7.884 7.884 8.068 -0.184 RESID 320 (D): N 117.957 117.957 117.599 0.358 RESID 320 (D): HA 4.191 4.191 4.424 -0.233 RESID 320 (D): C 178.069 178.069 176.382 1.687 RESID 320 (D): CA 54.638 54.638 55.543 -0.905 RESID 320 (D): CB 38.718 38.718 40.383 -1.665 RESID 320 (D): H 8.844 8.844 8.106 0.738 RESID 321 (D): N 119.171 119.171 115.041 4.130 RESID 321 (D): HA 4.568 4.568 4.333 0.235 RESID 321 (D): C 176.983 176.983 176.675 0.308 RESID 321 (D): CA 53.959 53.959 55.289 -1.330 RESID 321 (D): CB 41.291 41.291 39.235 2.056 RESID 321 (D): H 7.226 7.226 8.119 -0.893 RESID 322 (V): N 122.636 122.636 114.270 8.366 RESID 322 (V): C 176.983 176.983 176.355 0.628 RESID 322 (V): CA 63.794 63.794 62.900 0.894 RESID 322 (V): CB 31.488 31.488 32.151 -0.663 RESID 322 (V): H 8.079 8.079 7.717 0.362 RESID 323 (N): N 118.101 118.101 117.218 0.883 RESID 323 (N): HA 4.671 4.671 4.463 0.208 RESID 323 (N): C 175.688 175.688 174.447 1.241 RESID 323 (N): CA 53.924 53.924 54.029 -0.104 RESID 323 (N): CB 39.287 39.287 37.446 1.841 RESID 323 (N): H 8.498 8.498 8.067 0.431 RESID 324 (R): N 120.411 120.411 119.014 1.397 RESID 324 (R): HA 4.574 4.574 4.453 0.121 RESID 324 (R): C 173.002 173.002 175.249 -2.247 RESID 324 (R): CA 54.783 54.783 54.803 -0.020 RESID 324 (R): CB 32.661 32.661 31.653 1.008 RESID 324 (R): H 7.897 7.897 8.151 -0.254 RESID 325 (L): N 124.200 124.200 120.918 3.282 RESID 325 (L): HA 4.566 4.566 4.364 0.202 RESID 325 (L): C 177.550 177.550 178.282 -0.732 RESID 325 (L): CA 55.233 55.233 54.708 0.525 RESID 325 (L): CB 42.700 42.700 42.381 0.319 RESID 325 (L): H 8.418 8.418 8.403 0.015 RESID 326 (C): N 124.365 124.365 124.078 0.287 RESID 326 (C): HA 4.420 4.420 4.680 -0.260 RESID 326 (C): C 174.848 174.848 176.252 -1.404 RESID 326 (C): CA 60.598 60.598 58.744 1.854 RESID 326 (C): CB 32.893 32.893 24.605 8.288 RESID 326 (C): H 9.215 9.215 9.005 0.210 RESID 327 (R): N 127.129 127.129 122.022 5.107 RESID 327 (R): HA 4.791 4.791 4.115 0.676 RESID 327 (R): C 175.106 175.106 177.155 -2.049 RESID 327 (R): CA 56.547 56.547 59.230 -2.683 RESID 327 (R): CB 29.630 29.630 29.687 -0.057 RESID 327 (R): H 8.855 8.855 8.417 0.438 RESID 328 (V): N 123.248 123.248 118.288 4.960 RESID 328 (V): HA 4.114 4.114 3.932 0.182 RESID 328 (V): C 177.635 177.635 178.079 -0.444 RESID 328 (V): CA 65.668 65.668 65.884 -0.216 RESID 328 (V): CB 32.453 32.453 31.912 0.541 RESID 328 (V): H 9.050 9.050 7.906 1.144 RESID 329 (C): N 117.849 117.849 114.276 3.573 RESID 329 (C): HA 4.916 4.916 4.270 0.646 RESID 329 (C): C 174.962 174.962 174.860 0.102 RESID 329 (C): CA 58.384 58.384 59.349 -0.966 RESID 329 (C): CB 31.908 31.908 25.689 6.220 RESID 329 (C): H 8.320 8.320 8.488 -0.168 RESID 330 (A): N 130.848 130.848 119.844 11.004 RESID 330 (A): HA 4.605 4.605 4.830 -0.225 RESID 330 (A): C 174.152 174.152 176.183 -2.031 RESID 330 (A): CA 50.381 50.381 49.932 0.449 RESID 330 (A): CB 19.355 19.355 21.515 -2.160 RESID 330 (A): H 7.037 7.037 8.031 -0.994 RESID 331 (C): N 118.828 118.828 118.080 0.748 RESID 331 (C): HA 4.685 4.685 4.564 0.121 RESID 331 (C): C 178.081 178.081 176.332 1.749 RESID 331 (C): CA 60.137 60.137 58.115 2.022 RESID 331 (C): CB 30.399 30.399 26.085 4.314 RESID 331 (C): H 7.123 7.123 8.837 -1.714 RESID 332 (H): N 127.771 127.771 124.489 3.282 RESID 332 (H): HA 4.975 4.975 4.210 0.765 RESID 332 (H): C 174.344 174.344 176.138 -1.794 RESID 332 (H): CA 52.809 52.809 59.638 -6.829 RESID 332 (H): CB 29.382 29.382 29.813 -0.431 RESID 332 (H): H 9.637 9.637 9.074 0.563 RESID 333 (L): N 118.473 118.473 118.786 -0.313 RESID 333 (L): HA 4.561 4.561 3.965 0.596 RESID 333 (L): C 176.573 176.573 177.823 -1.250 RESID 333 (L): CA 56.224 56.224 56.936 -0.712 RESID 333 (L): CB 43.247 43.247 41.442 1.805 RESID 333 (L): H 8.758 8.758 7.959 0.799 RESID 334 (C): N 118.788 118.788 115.168 3.620 RESID 334 (C): HA 5.054 5.054 4.728 0.326 RESID 334 (C): C 176.956 176.956 175.957 0.999 RESID 334 (C): CA 59.022 59.022 58.551 0.471 RESID 334 (C): CB 32.409 32.409 28.644 3.765 RESID 334 (C): H 8.342 8.342 7.720 0.622 RESID 335 (G): N 116.131 116.131 110.294 5.837 RESID 335 (G): C 175.028 175.028 174.374 0.654 RESID 335 (G): CA 45.784 45.784 45.781 0.003 RESID 335 (G): H 8.567 8.567 8.577 -0.010 RESID 336 (G): N 111.667 111.667 109.272 2.395 RESID 336 (G): C 174.381 174.381 173.407 0.974 RESID 336 (G): CA 45.024 45.024 44.642 0.382 RESID 336 (G): H 9.545 9.545 7.458 2.087 RESID 337 (R): N 119.315 119.315 120.386 -1.071 RESID 337 (R): HA 4.013 4.013 4.062 -0.049 RESID 337 (R): C 175.474 175.474 175.189 0.285 RESID 337 (R): CA 47.132 47.132 57.192 -10.060 RESID 337 (R): CB 31.363 31.363 29.718 1.645 RESID 337 (R): H 8.787 8.787 8.623 0.164 RESID 338 (Q): N 120.922 120.922 118.202 2.720 RESID 338 (Q): HA 4.334 4.334 4.574 -0.240 RESID 338 (Q): C 174.538 174.538 174.237 0.301 RESID 338 (Q): CA 55.736 55.736 55.022 0.714 RESID 338 (Q): CB 28.343 28.343 31.382 -3.039 RESID 338 (Q): H 9.456 9.456 7.846 1.610 RESID 339 (D): N 117.192 117.192 122.360 -5.168 RESID 339 (D): HA 4.590 4.590 5.146 -0.556 RESID 339 (D): CA 55.308 55.308 51.286 4.022 RESID 339 (D): CB 41.546 41.546 41.103 0.443 RESID 339 (D): H 9.556 9.556 8.628 0.928 RESID 340 (P): HA 4.417 4.417 4.219 0.198 RESID 340 (P): C 177.904 177.904 177.567 0.337 RESID 340 (P): CA 65.790 65.790 64.597 1.193 RESID 340 (P): CB 31.831 31.831 31.879 -0.048 RESID 341 (D): N 114.799 114.799 116.932 -2.133 RESID 341 (D): HA 4.465 4.465 4.427 0.038 RESID 341 (D): C 176.563 176.563 177.105 -0.542 RESID 341 (D): CA 55.014 55.014 55.758 -0.744 RESID 341 (D): CB 39.451 39.451 39.939 -0.488 RESID 341 (D): H 9.060 9.060 8.540 0.520 RESID 342 (K): N 119.936 119.936 116.573 3.363 RESID 342 (K): HA 4.444 4.444 4.237 0.207 RESID 342 (K): C 175.011 175.011 176.059 -1.048 RESID 342 (K): CA 54.889 54.889 55.935 -1.046 RESID 342 (K): CB 33.051 33.051 32.416 0.635 RESID 342 (K): H 8.093 8.093 7.662 0.431 RESID 343 (Q): N 117.846 117.846 117.628 0.218 RESID 343 (Q): HA 4.414 4.414 4.358 0.056 RESID 343 (Q): C 176.382 176.382 175.139 1.243 RESID 343 (Q): CA 54.790 54.790 54.888 -0.098 RESID 343 (Q): CB 30.871 30.871 31.332 -0.461 RESID 343 (Q): H 7.118 7.118 7.231 -0.113 RESID 344 (L): N 124.170 124.170 119.693 4.477 RESID 344 (L): HA 4.940 4.940 4.707 0.233 RESID 344 (L): C 177.087 177.087 176.668 0.419 RESID 344 (L): CA 53.448 53.448 53.565 -0.116 RESID 344 (L): CB 44.172 44.172 43.285 0.887 RESID 344 (L): H 8.573 8.573 8.468 0.105 RESID 345 (M): N 120.275 120.275 119.733 0.542 RESID 345 (M): HA 5.429 5.429 5.338 0.091 RESID 345 (M): C 177.566 177.566 175.472 2.094 RESID 345 (M): CA 53.526 53.526 54.399 -0.873 RESID 345 (M): CB 34.097 34.097 35.025 -0.928 RESID 345 (M): H 8.321 8.321 8.653 -0.332 RESID 346 (C): N 126.611 126.611 124.558 2.053 RESID 346 (C): HA 5.421 5.421 5.220 0.201 RESID 346 (C): C 177.686 177.686 176.329 1.357 RESID 346 (C): CA 60.042 60.042 57.839 2.203 RESID 346 (C): CB 32.495 32.495 28.561 3.934 RESID 346 (C): H 9.213 9.213 8.943 0.270 RESID 347 (D): N 130.710 130.710 128.665 2.045 RESID 347 (D): HA 4.553 4.553 4.521 0.032 RESID 347 (D): C 175.499 175.499 177.482 -1.983 RESID 347 (D): CA 57.567 57.567 56.855 0.712 RESID 347 (D): CB 41.950 41.950 41.047 0.903 RESID 347 (D): H 9.136 9.136 8.384 0.752 RESID 348 (E): N 123.357 123.357 117.861 5.496 RESID 348 (E): HA 4.779 4.779 4.306 0.473 RESID 348 (E): C 176.674 176.674 177.491 -0.817 RESID 348 (E): CA 58.321 58.321 58.331 -0.010 RESID 348 (E): CB 30.806 30.806 30.549 0.257 RESID 348 (E): H 9.449 9.449 8.715 0.734 RESID 349 (C): N 118.590 118.590 116.185 2.405 RESID 349 (C): HA 4.754 4.754 4.824 -0.070 RESID 349 (C): C 174.187 174.187 174.652 -0.465 RESID 349 (C): CA 59.917 59.917 58.044 1.873 RESID 349 (C): CB 32.166 32.166 28.445 3.721 RESID 349 (C): H 8.471 8.471 7.722 0.749 RESID 350 (D): N 117.678 117.678 118.604 -0.926 RESID 350 (D): HA 4.550 4.550 4.439 0.111 RESID 350 (D): C 178.088 178.088 174.752 3.336 RESID 350 (D): CA 57.153 57.153 55.596 1.557 RESID 350 (D): CB 40.148 40.148 38.373 1.775 RESID 350 (D): H 7.822 7.822 8.897 -1.075 RESID 351 (M): N 118.193 118.193 114.648 3.545 RESID 351 (M): HA 4.507 4.507 4.858 -0.351 RESID 351 (M): C 172.894 172.894 175.170 -2.276 RESID 351 (M): CA 55.014 55.014 54.307 0.707 RESID 351 (M): CB 35.170 35.170 37.599 -2.429 RESID 351 (M): H 8.056 8.056 7.457 0.599 RESID 352 (A): N 123.951 123.951 121.807 2.144 RESID 352 (A): HA 5.389 5.389 5.588 -0.199 RESID 352 (A): C 177.089 177.089 176.682 0.407 RESID 352 (A): CA 50.330 50.330 50.372 -0.042 RESID 352 (A): CB 21.544 21.544 21.226 0.318 RESID 352 (A): H 8.621 8.621 8.628 -0.007 RESID 353 (F): N 115.173 115.173 121.029 -5.856 RESID 353 (F): HA 5.188 5.188 4.948 0.240 RESID 353 (F): C 177.117 177.117 175.797 1.320 RESID 353 (F): CA 56.573 56.573 56.894 -0.321 RESID 353 (F): CB 43.407 43.407 42.836 0.572 RESID 353 (F): H 8.905 8.905 8.135 0.770 RESID 354 (H): N 122.566 122.566 123.449 -0.883 RESID 354 (H): HA 4.622 4.622 4.594 0.028 RESID 354 (H): C 179.720 179.720 176.698 3.022 RESID 354 (H): CA 58.605 58.605 55.893 2.712 RESID 354 (H): CB 31.209 31.209 30.044 1.165 RESID 354 (H): H 9.239 9.239 8.116 1.123 RESID 355 (I): N 116.151 116.151 117.390 -1.239 RESID 355 (I): HA 3.875 3.875 3.813 0.062 RESID 355 (I): CA 65.438 65.438 64.404 1.034 RESID 355 (I): CB 36.392 36.392 37.409 -1.017 RESID 355 (I): H 8.717 8.717 8.663 0.054 RESID 356 (Y): N 111.152 111.152 114.875 -3.723 RESID 356 (Y): HA 4.786 4.786 4.623 0.163 RESID 356 (Y): CA 55.364 55.364 58.828 -3.463 RESID 356 (Y): CB 36.945 36.945 39.517 -2.571 RESID 356 (Y): H 6.118 6.118 8.041 -1.923 RESID 357 (C): N 122.301 122.301 118.052 4.249 RESID 357 (C): HA 4.502 4.502 3.989 0.513 RESID 357 (C): C 175.353 175.353 175.020 0.333 RESID 357 (C): CA 62.514 62.514 58.696 3.818 RESID 357 (C): CB 31.040 31.040 27.386 3.655 RESID 357 (C): H 7.545 7.545 7.959 -0.414 RESID 358 (L): N 119.271 119.271 120.586 -1.315 RESID 358 (L): HA 4.018 4.018 4.072 -0.054 RESID 358 (L): C 176.536 176.536 177.142 -0.606 RESID 358 (L): CA 55.368 55.368 55.386 -0.018 RESID 358 (L): CB 44.023 44.023 42.019 2.004 RESID 358 (L): H 6.384 6.384 7.374 -0.990 RESID 359 (D): N 117.469 117.469 119.657 -2.188 RESID 359 (D): HA 3.982 3.982 4.400 -0.418 RESID 359 (D): CA 50.504 50.504 56.560 -6.056 RESID 359 (D): CB 43.625 43.625 40.251 3.374 RESID 359 (D): H 8.137 8.137 8.540 -0.403 RESID 360 (P): HA 5.182 5.182 4.594 0.588 RESID 360 (P): CA 62.121 62.121 61.198 0.923 RESID 360 (P): CB 32.976 32.976 31.799 1.177 RESID 361 (P): HA 4.451 4.451 4.351 0.100 RESID 361 (P): C 175.947 175.947 176.700 -0.753 RESID 361 (P): CA 63.213 63.213 61.997 1.216 RESID 361 (P): CB 32.327 32.327 32.903 -0.576 RESID 362 (L): N 121.220 121.220 126.304 -5.084 RESID 362 (L): HA 4.704 4.704 4.078 0.626 RESID 362 (L): C 174.885 174.885 177.721 -2.836 RESID 362 (L): CA 53.712 53.712 56.908 -3.196 RESID 362 (L): CB 43.934 43.934 42.529 1.405 RESID 362 (L): H 7.735 7.735 9.042 -1.307 RESID 363 (S): N 113.569 113.569 112.573 0.996 RESID 363 (S): HA 4.420 4.420 4.054 0.366 RESID 363 (S): C 177.973 177.973 174.612 3.361 RESID 363 (S): CA 59.368 59.368 59.904 -0.536 RESID 363 (S): CB 65.128 65.128 62.237 2.891 RESID 363 (S): H 7.487 7.487 8.813 -1.326 RESID 364 (S): N 113.569 113.569 116.072 -2.503 RESID 364 (S): HA 4.420 4.420 4.406 0.014 RESID 364 (S): C 173.611 173.611 174.193 -0.582 RESID 364 (S): CA 57.160 57.160 58.569 -1.409 RESID 364 (S): CB 65.128 65.128 63.980 1.148 RESID 364 (S): H 7.487 7.487 7.953 -0.466 RESID 365 (V): N 122.983 122.983 120.143 2.840 RESID 365 (V): HA 3.925 3.925 3.745 0.180 RESID 365 (V): CA 61.315 61.315 61.933 -0.618 RESID 365 (V): CB 32.277 32.277 30.256 2.021 RESID 365 (V): H 8.684 8.684 8.010 0.674 RESID 366 (P): HA 4.501 4.501 4.266 0.235 RESID 366 (P): C 175.100 175.100 176.821 -1.721 RESID 366 (P): CA 62.967 62.967 64.453 -1.486 RESID 366 (P): CB 32.474 32.474 32.180 0.294 RESID 367 (S): N 116.642 116.642 110.382 6.260 RESID 367 (S): HA 4.819 4.819 4.530 0.289 RESID 367 (S): C 174.431 174.431 174.767 -0.336 RESID 367 (S): CA 58.695 58.695 55.804 2.891 RESID 367 (S): CB 63.904 63.904 65.513 -1.609 RESID 367 (S): H 8.642 8.642 7.393 1.249 RESID 368 (E): N 121.189 121.189 119.908 1.281 RESID 368 (E): HA 4.342 4.342 4.032 0.310 RESID 368 (E): C 177.588 177.588 176.371 1.217 RESID 368 (E): CA 56.764 56.764 58.784 -2.020 RESID 368 (E): CB 30.733 30.733 29.806 0.927 RESID 368 (E): H 8.051 8.051 8.829 -0.778 RESID 369 (D): N 120.177 120.177 114.392 5.785 RESID 369 (D): HA 4.319 4.319 4.541 -0.222 RESID 369 (D): C 176.928 176.928 174.875 2.053 RESID 369 (D): CA 55.851 55.851 54.632 1.219 RESID 369 (D): CB 42.124 42.124 41.540 0.584 RESID 369 (D): H 8.363 8.363 7.953 0.410 RESID 370 (E): N 117.951 117.951 121.893 -3.942 RESID 370 (E): HA 4.499 4.499 4.374 0.125 RESID 370 (E): C 174.983 174.983 174.932 0.051 RESID 370 (E): CA 55.632 55.632 56.303 -0.671 RESID 370 (E): CB 31.945 31.945 30.953 0.992 RESID 370 (E): H 7.908 7.908 7.893 0.015 RESID 371 (W): N 125.695 125.695 125.454 0.241 RESID 371 (W): HA 4.577 4.577 4.555 0.022 RESID 371 (W): C 171.894 171.894 172.835 -0.941 RESID 371 (W): CA 59.831 59.831 55.692 4.139 RESID 371 (W): CB 31.112 31.112 29.653 1.459 RESID 371 (W): H 8.961 8.961 8.136 0.825 RESID 372 (Y): N 123.096 123.096 118.733 4.363 RESID 372 (Y): HA 4.315 4.315 4.321 -0.006 RESID 372 (Y): C 174.035 174.035 174.695 -0.660 RESID 372 (Y): CA 55.461 55.461 56.266 -0.805 RESID 372 (Y): CB 41.811 41.811 40.702 1.109 RESID 372 (Y): H 6.842 6.842 7.799 -0.957 RESID 373 (C): N 128.017 128.017 120.694 7.323 RESID 373 (C): HA 5.214 5.214 4.003 1.211 RESID 373 (C): CA 57.567 57.567 54.516 3.051 RESID 373 (C): CB 30.928 30.928 27.965 2.963 RESID 373 (C): H 9.314 9.314 8.210 1.104 RESID 374 (P): HA 3.951 3.951 4.048 -0.097 RESID 374 (P): C 174.243 174.243 177.680 -3.437 RESID 374 (P): CA 65.563 65.563 65.012 0.551 RESID 374 (P): CB 32.386 32.386 31.907 0.479 RESID 375 (E): N 117.112 117.112 118.544 -1.432 RESID 375 (E): HA 4.219 4.219 4.170 0.049 RESID 375 (E): C 177.141 177.141 177.721 -0.580 RESID 375 (E): CA 58.273 58.273 58.643 -0.370 RESID 375 (E): CB 30.855 30.855 29.580 1.275 RESID 375 (E): H 8.147 8.147 8.819 -0.672 RESID 376 (C): N 122.888 122.888 112.659 10.229 RESID 376 (C): HA 4.032 4.032 4.766 -0.734 RESID 376 (C): C 174.148 174.148 176.159 -2.011 RESID 376 (C): CA 62.569 62.569 57.918 4.651 RESID 376 (C): CB 31.290 31.290 28.590 2.700 RESID 376 (C): H 8.074 8.074 7.789 0.285 RESID 377 (R): N 117.953 117.953 120.882 -2.929 RESID 377 (R): HA 4.551 4.551 4.230 0.321 RESID 377 (R): C 175.244 175.244 176.397 -1.153 RESID 377 (R): CA 56.556 56.556 55.808 0.748 RESID 377 (R): CB 30.795 30.795 29.332 1.463 RESID 377 (R): H 7.835 7.835 7.900 -0.065 RESID 378 (N): N 120.113 120.113 117.296 2.817 RESID 378 (N): HA 4.878 4.878 4.688 0.190 RESID 378 (N): C 173.937 173.937 174.147 -0.210 RESID 378 (N): CA 53.317 53.317 53.376 -0.059 RESID 378 (N): CB 39.591 39.591 38.184 1.407 RESID 378 (N): H 8.200 8.200 8.297 -0.097 N HA C CA CB H RESID 314 (S): 3.862 -0.243 2.226 ----- -1.205 2.066 RESID 315 (C): 3.989 -0.055 1.485 -0.076 3.656 0.457 RESID 316 (K): 2.435 0.394 -0.438 -0.179 -0.716 0.133 RESID 317 (H): 6.238 -0.482 0.639 1.773 0.371 0.252 RESID 318 (C): -0.751 0.139 0.996 -1.147 3.963 -0.432 RESID 319 (K): -1.142 -0.110 -2.239 -1.679 -3.179 -0.184 RESID 320 (D): 0.358 -0.233 1.687 -0.905 -1.665 0.738 RESID 321 (D): 4.130 0.235 0.308 -1.330 2.056 -0.893 RESID 322 (V): 8.366 ----- 0.628 0.894 -0.663 0.362 RESID 323 (N): 0.883 0.208 1.241 -0.104 1.841 0.431 RESID 324 (R): 1.397 0.121 -2.247 -0.020 1.008 -0.254 RESID 325 (L): 3.282 0.202 -0.732 0.525 0.319 0.015 RESID 326 (C): 0.287 -0.260 -1.404 1.854 8.288 0.210 RESID 327 (R): 5.107 0.676 -2.049 -2.683 -0.057 0.438 RESID 328 (V): 4.960 0.182 -0.444 -0.216 0.541 1.144 RESID 329 (C): 3.573 0.646 0.102 -0.966 6.220 -0.168 RESID 330 (A): 11.004 -0.225 -2.031 0.449 -2.160 -0.994 RESID 331 (C): 0.748 0.121 1.749 2.022 4.314 -1.714 RESID 332 (H): 3.282 0.765 -1.794 -6.829 -0.431 0.563 RESID 333 (L): -0.313 0.596 -1.250 -0.712 1.805 0.799 RESID 334 (C): 3.620 0.326 0.999 0.471 3.765 0.622 RESID 335 (G): 5.837 ----- 0.654 0.003 ----- -0.010 RESID 336 (G): 2.395 ----- 0.974 0.382 ----- 2.087 RESID 337 (R): -1.071 -0.049 0.285 -10.060 1.645 0.164 RESID 338 (Q): 2.720 -0.240 0.301 0.714 -3.039 1.610 RESID 339 (D): -5.168 -0.556 ----- 4.022 0.443 0.928 RESID 340 (P): ----- 0.198 0.337 1.193 -0.048 ----- RESID 341 (D): -2.133 0.038 -0.542 -0.744 -0.488 0.520 RESID 342 (K): 3.363 0.207 -1.048 -1.046 0.635 0.431 RESID 343 (Q): 0.218 0.056 1.243 -0.098 -0.461 -0.113 RESID 344 (L): 4.477 0.233 0.419 -0.116 0.887 0.105 RESID 345 (M): 0.542 0.091 2.094 -0.873 -0.928 -0.332 RESID 346 (C): 2.053 0.201 1.357 2.203 3.934 0.270 RESID 347 (D): 2.045 0.032 -1.983 0.712 0.903 0.752 RESID 348 (E): 5.496 0.473 -0.817 -0.010 0.257 0.734 RESID 349 (C): 2.405 -0.070 -0.465 1.873 3.721 0.749 RESID 350 (D): -0.926 0.111 3.336 1.557 1.775 -1.075 RESID 351 (M): 3.545 -0.351 -2.276 0.707 -2.429 0.599 RESID 352 (A): 2.144 -0.199 0.407 -0.042 0.318 -0.007 RESID 353 (F): -5.856 0.240 1.320 -0.321 0.572 0.770 RESID 354 (H): -0.883 0.028 3.022 2.712 1.165 1.123 RESID 355 (I): -1.239 0.062 ----- 1.034 -1.017 0.054 RESID 356 (Y): -3.723 0.163 ----- -3.463 -2.571 -1.923 RESID 357 (C): 4.249 0.513 0.333 3.818 3.655 -0.414 RESID 358 (L): -1.315 -0.054 -0.606 -0.018 2.004 -0.990 RESID 359 (D): -2.188 -0.418 ----- -6.056 3.374 -0.403 RESID 360 (P): ----- 0.588 ----- 0.923 1.177 ----- RESID 361 (P): ----- 0.100 -0.753 1.216 -0.576 ----- RESID 362 (L): -5.084 0.626 -2.836 -3.196 1.405 -1.307 RESID 363 (S): 0.996 0.366 3.361 -0.536 2.891 -1.326 RESID 364 (S): -2.503 0.014 -0.582 -1.409 1.148 -0.466 RESID 365 (V): 2.840 0.180 ----- -0.618 2.021 0.674 RESID 366 (P): ----- 0.235 -1.721 -1.486 0.294 ----- RESID 367 (S): 6.260 0.289 -0.336 2.891 -1.609 1.249 RESID 368 (E): 1.281 0.310 1.217 -2.020 0.927 -0.778 RESID 369 (D): 5.785 -0.222 2.053 1.219 0.584 0.410 RESID 370 (E): -3.942 0.125 0.051 -0.671 0.992 0.015 RESID 371 (W): 0.241 0.022 -0.941 4.139 1.459 0.825 RESID 372 (Y): 4.363 -0.006 -0.660 -0.805 1.109 -0.957 RESID 373 (C): 7.323 1.211 ----- 3.051 2.963 1.104 RESID 374 (P): ----- -0.097 -3.437 0.551 0.479 ----- RESID 375 (E): -1.432 0.049 -0.580 -0.370 1.275 -0.672 RESID 376 (C): 10.229 -0.734 -2.011 4.651 2.700 0.285 RESID 377 (R): -2.929 0.321 -1.153 0.748 1.463 -0.065 RESID 378 (N): 2.817 0.190 -0.210 -0.059 1.407 -0.097 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 61 Average Difference: -1.757 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 68 Average Difference: -0.120 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.526 ppm Count: 58 Average Difference: 0.048 +/- 1.539 ppm DATA CS_STAT_INFO CA RMS: 2.357 ppm Count: 65 Average Difference: 0.037 +/- 2.376 ppm DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 63 Average Difference: -1.024 +/- 2.108 ppm DATA CS_STAT_INFO HN RMS: 0.827 ppm Count: 61 Average Difference: -0.131 +/- 0.824 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.653 -2.018 RESID 312 (G): CA 44.750 44.750 45.029 -0.279 RESID 312 (G): H 7.807 7.807 8.053 -0.246 RESID 314 (S): N 120.932 120.932 114.834 6.098 RESID 314 (S): HA 4.419 4.419 4.233 0.186 RESID 314 (S): C 175.758 175.758 174.685 1.073 RESID 314 (S): CB 63.883 63.883 63.245 0.638 RESID 314 (S): H 10.352 10.352 8.363 1.989 RESID 315 (C): N 125.726 125.726 120.713 5.013 RESID 315 (C): HA 4.654 4.654 4.509 0.145 RESID 315 (C): C 176.726 176.726 174.880 1.846 RESID 315 (C): CA 58.228 58.228 59.830 -1.602 RESID 315 (C): CB 32.482 32.482 27.004 5.478 RESID 315 (C): H 9.204 9.204 7.521 1.683 RESID 316 (K): N 127.481 127.481 124.429 3.052 RESID 316 (K): HA 4.656 4.656 4.426 0.230 RESID 316 (K): C 177.105 177.105 177.318 -0.213 RESID 316 (K): CA 58.057 58.057 57.839 0.218 RESID 316 (K): CB 32.344 32.344 33.360 -1.016 RESID 316 (K): H 8.945 8.945 8.697 0.248 RESID 317 (H): N 122.050 122.050 116.419 5.631 RESID 317 (H): HA 4.345 4.345 4.671 -0.326 RESID 317 (H): C 176.465 176.465 175.210 1.255 RESID 317 (H): CA 59.380 59.380 56.136 3.244 RESID 317 (H): CB 31.189 31.189 30.100 1.089 RESID 317 (H): H 8.891 8.891 8.448 0.443 RESID 318 (C): N 115.749 115.749 116.513 -0.764 RESID 318 (C): HA 4.807 4.807 4.926 -0.119 RESID 318 (C): C 176.936 176.936 176.135 0.801 RESID 318 (C): CA 58.169 58.169 59.265 -1.096 RESID 318 (C): CB 31.785 31.785 27.965 3.820 RESID 318 (C): H 8.094 8.094 8.215 -0.121 RESID 319 (K): N 120.183 120.183 120.398 -0.215 RESID 319 (K): HA 3.868 3.868 4.020 -0.152 RESID 319 (K): C 174.533 174.533 177.625 -3.092 RESID 319 (K): CA 57.782 57.782 59.240 -1.458 RESID 319 (K): CB 28.852 28.852 31.992 -3.140 RESID 319 (K): H 7.884 7.884 8.436 -0.552 RESID 320 (D): N 117.957 117.957 117.203 0.754 RESID 320 (D): HA 4.191 4.191 4.518 -0.327 RESID 320 (D): C 178.069 178.069 176.233 1.836 RESID 320 (D): CA 54.638 54.638 56.030 -1.392 RESID 320 (D): CB 38.718 38.718 40.630 -1.912 RESID 320 (D): H 8.844 8.844 8.160 0.684 RESID 321 (D): N 119.171 119.171 118.014 1.157 RESID 321 (D): HA 4.568 4.568 4.726 -0.158 RESID 321 (D): C 176.983 176.983 177.720 -0.737 RESID 321 (D): CA 53.959 53.959 54.352 -0.393 RESID 321 (D): CB 41.291 41.291 41.533 -0.242 RESID 321 (D): H 7.226 7.226 7.900 -0.674 RESID 322 (V): N 122.636 122.636 124.921 -2.285 RESID 322 (V): C 176.983 176.983 176.395 0.588 RESID 322 (V): CA 63.794 63.794 65.754 -1.960 RESID 322 (V): CB 31.488 31.488 32.247 -0.759 RESID 322 (V): H 8.079 8.079 8.535 -0.456 RESID 323 (N): N 118.101 118.101 114.297 3.804 RESID 323 (N): HA 4.671 4.671 4.556 0.115 RESID 323 (N): C 175.688 175.688 175.274 0.414 RESID 323 (N): CA 53.924 53.924 53.953 -0.029 RESID 323 (N): CB 39.287 39.287 37.966 1.321 RESID 323 (N): H 8.498 8.498 8.186 0.312 RESID 324 (R): N 120.411 120.411 115.269 5.142 RESID 324 (R): HA 4.574 4.574 4.200 0.374 RESID 324 (R): C 173.002 173.002 174.418 -1.416 RESID 324 (R): CA 54.783 54.783 56.407 -1.624 RESID 324 (R): CB 32.661 32.661 27.711 4.950 RESID 324 (R): H 7.897 7.897 7.665 0.232 RESID 325 (L): N 124.200 124.200 117.890 6.310 RESID 325 (L): HA 4.566 4.566 4.545 0.021 RESID 325 (L): C 177.550 177.550 178.111 -0.561 RESID 325 (L): CA 55.233 55.233 54.184 1.049 RESID 325 (L): CB 42.700 42.700 42.742 -0.042 RESID 325 (L): H 8.418 8.418 7.667 0.751 RESID 326 (C): N 124.365 124.365 122.255 2.110 RESID 326 (C): HA 4.420 4.420 4.321 0.099 RESID 326 (C): C 174.848 174.848 176.442 -1.594 RESID 326 (C): CA 60.598 60.598 60.545 0.052 RESID 326 (C): CB 32.893 32.893 27.133 5.760 RESID 326 (C): H 9.215 9.215 8.871 0.344 RESID 327 (R): N 127.129 127.129 118.836 8.293 RESID 327 (R): HA 4.791 4.791 3.907 0.884 RESID 327 (R): C 175.106 175.106 177.695 -2.589 RESID 327 (R): CA 56.547 56.547 59.348 -2.801 RESID 327 (R): CB 29.630 29.630 28.443 1.187 RESID 327 (R): H 8.855 8.855 8.055 0.800 RESID 328 (V): N 123.248 123.248 117.445 5.803 RESID 328 (V): HA 4.114 4.114 3.855 0.259 RESID 328 (V): C 177.635 177.635 176.600 1.035 RESID 328 (V): CA 65.668 65.668 66.183 -0.515 RESID 328 (V): CB 32.453 32.453 31.822 0.631 RESID 328 (V): H 9.050 9.050 8.646 0.404 RESID 329 (C): N 117.849 117.849 114.002 3.847 RESID 329 (C): HA 4.916 4.916 4.534 0.382 RESID 329 (C): C 174.962 174.962 174.940 0.022 RESID 329 (C): CA 58.384 58.384 57.864 0.520 RESID 329 (C): CB 31.908 31.908 27.332 4.575 RESID 329 (C): H 8.320 8.320 7.542 0.778 RESID 330 (A): N 130.848 130.848 121.457 9.391 RESID 330 (A): HA 4.605 4.605 4.430 0.175 RESID 330 (A): C 174.152 174.152 176.336 -2.184 RESID 330 (A): CA 50.381 50.381 50.246 0.135 RESID 330 (A): CB 19.355 19.355 21.169 -1.814 RESID 330 (A): H 7.037 7.037 7.456 -0.419 RESID 331 (C): N 118.828 118.828 118.669 0.159 RESID 331 (C): HA 4.685 4.685 4.318 0.367 RESID 331 (C): C 178.081 178.081 175.820 2.261 RESID 331 (C): CA 60.137 60.137 58.612 1.525 RESID 331 (C): CB 30.399 30.399 26.195 4.205 RESID 331 (C): H 7.123 7.123 8.729 -1.606 RESID 332 (H): N 127.771 127.771 127.914 -0.143 RESID 332 (H): HA 4.975 4.975 4.390 0.585 RESID 332 (H): C 174.344 174.344 173.875 0.469 RESID 332 (H): CA 52.809 52.809 57.932 -5.123 RESID 332 (H): CB 29.382 29.382 28.003 1.379 RESID 332 (H): H 9.637 9.637 9.068 0.569 RESID 333 (L): N 118.473 118.473 123.370 -4.897 RESID 333 (L): HA 4.561 4.561 3.937 0.624 RESID 333 (L): C 176.573 176.573 177.137 -0.564 RESID 333 (L): CA 56.224 56.224 56.144 0.080 RESID 333 (L): CB 43.247 43.247 41.875 1.372 RESID 333 (L): H 8.758 8.758 8.079 0.679 RESID 334 (C): N 118.788 118.788 117.969 0.819 RESID 334 (C): HA 5.054 5.054 4.379 0.675 RESID 334 (C): C 176.956 176.956 176.038 0.918 RESID 334 (C): CA 59.022 59.022 60.278 -1.256 RESID 334 (C): CB 32.409 32.409 28.011 4.398 RESID 334 (C): H 8.342 8.342 8.365 -0.023 RESID 335 (G): N 116.131 116.131 107.276 8.855 RESID 335 (G): C 175.028 175.028 173.447 1.581 RESID 335 (G): CA 45.784 45.784 45.270 0.514 RESID 335 (G): H 8.567 8.567 8.086 0.481 RESID 336 (G): N 111.667 111.667 107.153 4.514 RESID 336 (G): C 174.381 174.381 172.670 1.711 RESID 336 (G): CA 45.024 45.024 45.082 -0.058 RESID 336 (G): H 9.545 9.545 7.425 2.120 RESID 337 (R): N 119.315 119.315 118.951 0.364 RESID 337 (R): HA 4.013 4.013 4.061 -0.048 RESID 337 (R): C 175.474 175.474 174.575 0.899 RESID 337 (R): CA 47.132 47.132 57.119 -9.987 RESID 337 (R): CB 31.363 31.363 28.986 2.377 RESID 337 (R): H 8.787 8.787 8.532 0.255 RESID 338 (Q): N 120.922 120.922 114.957 5.965 RESID 338 (Q): HA 4.334 4.334 4.703 -0.369 RESID 338 (Q): C 174.538 174.538 174.294 0.244 RESID 338 (Q): CA 55.736 55.736 54.158 1.578 RESID 338 (Q): CB 28.343 28.343 31.040 -2.697 RESID 338 (Q): H 9.456 9.456 7.714 1.742 RESID 339 (D): N 117.192 117.192 120.257 -3.065 RESID 339 (D): HA 4.590 4.590 5.063 -0.473 RESID 339 (D): CA 55.308 55.308 50.785 4.523 RESID 339 (D): CB 41.546 41.546 40.546 1.000 RESID 339 (D): H 9.556 9.556 8.546 1.010 RESID 340 (P): HA 4.417 4.417 4.446 -0.029 RESID 340 (P): C 177.904 177.904 177.469 0.435 RESID 340 (P): CA 65.790 65.790 64.352 1.438 RESID 340 (P): CB 31.831 31.831 31.940 -0.109 RESID 341 (D): N 114.799 114.799 116.768 -1.969 RESID 341 (D): HA 4.465 4.465 4.416 0.049 RESID 341 (D): C 176.563 176.563 177.072 -0.509 RESID 341 (D): CA 55.014 55.014 55.704 -0.690 RESID 341 (D): CB 39.451 39.451 39.935 -0.484 RESID 341 (D): H 9.060 9.060 8.470 0.590 RESID 342 (K): N 119.936 119.936 116.568 3.368 RESID 342 (K): HA 4.444 4.444 4.234 0.210 RESID 342 (K): C 175.011 175.011 175.775 -0.764 RESID 342 (K): CA 54.889 54.889 55.730 -0.841 RESID 342 (K): CB 33.051 33.051 32.408 0.643 RESID 342 (K): H 8.093 8.093 7.545 0.548 RESID 343 (Q): N 117.846 117.846 117.770 0.076 RESID 343 (Q): HA 4.414 4.414 4.352 0.062 RESID 343 (Q): C 176.382 176.382 175.068 1.314 RESID 343 (Q): CA 54.790 54.790 54.946 -0.156 RESID 343 (Q): CB 30.871 30.871 30.936 -0.065 RESID 343 (Q): H 7.118 7.118 7.126 -0.008 RESID 344 (L): N 124.170 124.170 120.398 3.772 RESID 344 (L): HA 4.940 4.940 4.775 0.165 RESID 344 (L): C 177.087 177.087 176.680 0.407 RESID 344 (L): CA 53.448 53.448 53.640 -0.192 RESID 344 (L): CB 44.172 44.172 43.018 1.154 RESID 344 (L): H 8.573 8.573 8.517 0.056 RESID 345 (M): N 120.275 120.275 120.472 -0.197 RESID 345 (M): HA 5.429 5.429 5.273 0.156 RESID 345 (M): C 177.566 177.566 175.970 1.596 RESID 345 (M): CA 53.526 53.526 54.308 -0.782 RESID 345 (M): CB 34.097 34.097 34.514 -0.417 RESID 345 (M): H 8.321 8.321 8.383 -0.062 RESID 346 (C): N 126.611 126.611 124.617 1.994 RESID 346 (C): HA 5.421 5.421 5.253 0.168 RESID 346 (C): C 177.686 177.686 175.721 1.965 RESID 346 (C): CA 60.042 60.042 57.414 2.628 RESID 346 (C): CB 32.495 32.495 29.539 2.956 RESID 346 (C): H 9.213 9.213 8.945 0.268 RESID 347 (D): N 130.710 130.710 127.703 3.007 RESID 347 (D): HA 4.553 4.553 4.630 -0.077 RESID 347 (D): C 175.499 175.499 177.252 -1.753 RESID 347 (D): CA 57.567 57.567 56.576 0.991 RESID 347 (D): CB 41.950 41.950 41.157 0.793 RESID 347 (D): H 9.136 9.136 8.839 0.297 RESID 348 (E): N 123.357 123.357 117.836 5.521 RESID 348 (E): HA 4.779 4.779 4.230 0.549 RESID 348 (E): C 176.674 176.674 177.437 -0.763 RESID 348 (E): CA 58.321 58.321 58.348 -0.027 RESID 348 (E): CB 30.806 30.806 30.331 0.475 RESID 348 (E): H 9.449 9.449 8.350 1.099 RESID 349 (C): N 118.590 118.590 112.893 5.697 RESID 349 (C): HA 4.754 4.754 4.735 0.019 RESID 349 (C): C 174.187 174.187 174.184 0.003 RESID 349 (C): CA 59.917 59.917 57.176 2.741 RESID 349 (C): CB 32.166 32.166 29.398 2.768 RESID 349 (C): H 8.471 8.471 7.707 0.764 RESID 350 (D): N 117.678 117.678 120.632 -2.954 RESID 350 (D): HA 4.550 4.550 4.342 0.208 RESID 350 (D): C 178.088 178.088 174.780 3.308 RESID 350 (D): CA 57.153 57.153 55.600 1.552 RESID 350 (D): CB 40.148 40.148 38.270 1.877 RESID 350 (D): H 7.822 7.822 8.834 -1.012 RESID 351 (M): N 118.193 118.193 116.886 1.307 RESID 351 (M): HA 4.507 4.507 4.782 -0.275 RESID 351 (M): C 172.894 172.894 174.910 -2.016 RESID 351 (M): CA 55.014 55.014 54.291 0.723 RESID 351 (M): CB 35.170 35.170 36.825 -1.655 RESID 351 (M): H 8.056 8.056 7.526 0.530 RESID 352 (A): N 123.951 123.951 122.413 1.538 RESID 352 (A): HA 5.389 5.389 5.448 -0.059 RESID 352 (A): C 177.089 177.089 176.424 0.665 RESID 352 (A): CA 50.330 50.330 50.520 -0.190 RESID 352 (A): CB 21.544 21.544 21.174 0.370 RESID 352 (A): H 8.621 8.621 8.432 0.189 RESID 353 (F): N 115.173 115.173 119.753 -4.580 RESID 353 (F): HA 5.188 5.188 4.856 0.332 RESID 353 (F): C 177.117 177.117 176.365 0.752 RESID 353 (F): CA 56.573 56.573 56.830 -0.257 RESID 353 (F): CB 43.407 43.407 42.186 1.221 RESID 353 (F): H 8.905 8.905 8.043 0.862 RESID 354 (H): N 122.566 122.566 124.056 -1.490 RESID 354 (H): HA 4.622 4.622 4.532 0.090 RESID 354 (H): C 179.720 179.720 176.622 3.098 RESID 354 (H): CA 58.605 58.605 56.643 1.962 RESID 354 (H): CB 31.209 31.209 30.519 0.690 RESID 354 (H): H 9.239 9.239 8.701 0.538 RESID 355 (I): N 116.151 116.151 117.737 -1.586 RESID 355 (I): HA 3.875 3.875 3.689 0.186 RESID 355 (I): CA 65.438 65.438 64.660 0.778 RESID 355 (I): CB 36.392 36.392 37.295 -0.903 RESID 355 (I): H 8.717 8.717 8.484 0.233 RESID 356 (Y): N 111.152 111.152 116.815 -5.663 RESID 356 (Y): HA 4.786 4.786 4.438 0.348 RESID 356 (Y): CA 55.364 55.364 59.633 -4.269 RESID 356 (Y): CB 36.945 36.945 38.593 -1.648 RESID 356 (Y): H 6.118 6.118 7.971 -1.853 RESID 357 (C): N 122.301 122.301 117.369 4.932 RESID 357 (C): HA 4.502 4.502 3.795 0.707 RESID 357 (C): C 175.353 175.353 174.926 0.427 RESID 357 (C): CA 62.514 62.514 58.975 3.539 RESID 357 (C): CB 31.040 31.040 27.052 3.987 RESID 357 (C): H 7.545 7.545 7.677 -0.132 RESID 358 (L): N 119.271 119.271 120.578 -1.307 RESID 358 (L): HA 4.018 4.018 3.977 0.041 RESID 358 (L): C 176.536 176.536 176.682 -0.146 RESID 358 (L): CA 55.368 55.368 55.687 -0.319 RESID 358 (L): CB 44.023 44.023 41.882 2.141 RESID 358 (L): H 6.384 6.384 7.475 -1.091 RESID 359 (D): N 117.469 117.469 119.699 -2.230 RESID 359 (D): HA 3.982 3.982 4.399 -0.417 RESID 359 (D): CA 50.504 50.504 56.590 -6.086 RESID 359 (D): CB 43.625 43.625 40.324 3.301 RESID 359 (D): H 8.137 8.137 8.539 -0.402 RESID 360 (P): HA 5.182 5.182 4.591 0.591 RESID 360 (P): CA 62.121 62.121 61.071 1.050 RESID 360 (P): CB 32.976 32.976 31.759 1.217 RESID 361 (P): HA 4.451 4.451 4.344 0.107 RESID 361 (P): C 175.947 175.947 176.703 -0.756 RESID 361 (P): CA 63.213 63.213 62.249 0.964 RESID 361 (P): CB 32.327 32.327 32.711 -0.384 RESID 362 (L): N 121.220 121.220 127.232 -6.012 RESID 362 (L): HA 4.704 4.704 4.053 0.651 RESID 362 (L): C 174.885 174.885 177.086 -2.201 RESID 362 (L): CA 53.712 53.712 56.517 -2.805 RESID 362 (L): CB 43.934 43.934 42.218 1.716 RESID 362 (L): H 7.735 7.735 8.360 -0.625 RESID 363 (S): N 113.569 113.569 111.521 2.048 RESID 363 (S): HA 4.420 4.420 4.165 0.255 RESID 363 (S): C 177.973 177.973 175.063 2.910 RESID 363 (S): CA 59.368 59.368 59.692 -0.324 RESID 363 (S): CB 65.128 65.128 62.788 2.340 RESID 363 (S): H 7.487 7.487 8.233 -0.746 RESID 364 (S): N 113.569 113.569 114.579 -1.010 RESID 364 (S): HA 4.420 4.420 4.350 0.070 RESID 364 (S): C 173.611 173.611 173.384 0.227 RESID 364 (S): CA 57.160 57.160 58.439 -1.279 RESID 364 (S): CB 65.128 65.128 63.413 1.715 RESID 364 (S): H 7.487 7.487 7.701 -0.214 RESID 365 (V): N 122.983 122.983 119.185 3.798 RESID 365 (V): HA 3.925 3.925 3.737 0.188 RESID 365 (V): CA 61.315 61.315 61.747 -0.432 RESID 365 (V): CB 32.277 32.277 30.561 1.716 RESID 365 (V): H 8.684 8.684 8.088 0.596 RESID 366 (P): HA 4.501 4.501 4.216 0.285 RESID 366 (P): C 175.100 175.100 176.334 -1.234 RESID 366 (P): CA 62.967 62.967 64.347 -1.381 RESID 366 (P): CB 32.474 32.474 31.823 0.650 RESID 367 (S): N 116.642 116.642 112.696 3.946 RESID 367 (S): HA 4.819 4.819 4.672 0.147 RESID 367 (S): C 174.431 174.431 174.833 -0.402 RESID 367 (S): CA 58.695 58.695 56.595 2.100 RESID 367 (S): CB 63.904 63.904 65.797 -1.893 RESID 367 (S): H 8.642 8.642 7.576 1.066 RESID 368 (E): N 121.189 121.189 120.537 0.652 RESID 368 (E): HA 4.342 4.342 4.057 0.285 RESID 368 (E): C 177.588 177.588 176.371 1.217 RESID 368 (E): CA 56.764 56.764 58.788 -2.024 RESID 368 (E): CB 30.733 30.733 29.817 0.916 RESID 368 (E): H 8.051 8.051 8.863 -0.812 RESID 369 (D): N 120.177 120.177 114.654 5.523 RESID 369 (D): HA 4.319 4.319 4.568 -0.249 RESID 369 (D): C 176.928 176.928 175.220 1.708 RESID 369 (D): CA 55.851 55.851 54.628 1.223 RESID 369 (D): CB 42.124 42.124 41.282 0.842 RESID 369 (D): H 8.363 8.363 7.939 0.424 RESID 370 (E): N 117.951 117.951 121.256 -3.305 RESID 370 (E): HA 4.499 4.499 4.355 0.144 RESID 370 (E): C 174.983 174.983 174.507 0.476 RESID 370 (E): CA 55.632 55.632 55.784 -0.152 RESID 370 (E): CB 31.945 31.945 30.918 1.027 RESID 370 (E): H 7.908 7.908 7.897 0.011 RESID 371 (W): N 125.695 125.695 127.445 -1.750 RESID 371 (W): HA 4.577 4.577 4.677 -0.100 RESID 371 (W): C 171.894 171.894 172.574 -0.680 RESID 371 (W): CA 59.831 59.831 57.218 2.613 RESID 371 (W): CB 31.112 31.112 32.547 -1.435 RESID 371 (W): H 8.961 8.961 8.272 0.689 RESID 372 (Y): N 123.096 123.096 120.340 2.756 RESID 372 (Y): HA 4.315 4.315 4.569 -0.254 RESID 372 (Y): C 174.035 174.035 175.463 -1.428 RESID 372 (Y): CA 55.461 55.461 56.137 -0.676 RESID 372 (Y): CB 41.811 41.811 40.520 1.291 RESID 372 (Y): H 6.842 6.842 7.127 -0.285 RESID 373 (C): N 128.017 128.017 123.629 4.388 RESID 373 (C): HA 5.214 5.214 5.291 -0.077 RESID 373 (C): CA 57.567 57.567 56.682 0.885 RESID 373 (C): CB 30.928 30.928 27.551 3.377 RESID 373 (C): H 9.314 9.314 8.948 0.366 RESID 374 (P): HA 3.951 3.951 4.132 -0.181 RESID 374 (P): C 174.243 174.243 178.340 -4.097 RESID 374 (P): CA 65.563 65.563 65.128 0.435 RESID 374 (P): CB 32.386 32.386 32.123 0.263 RESID 375 (E): N 117.112 117.112 117.683 -0.571 RESID 375 (E): HA 4.219 4.219 4.216 0.003 RESID 375 (E): C 177.141 177.141 177.427 -0.286 RESID 375 (E): CA 58.273 58.273 58.648 -0.375 RESID 375 (E): CB 30.855 30.855 29.055 1.800 RESID 375 (E): H 8.147 8.147 8.653 -0.506 RESID 376 (C): N 122.888 122.888 114.596 8.292 RESID 376 (C): HA 4.032 4.032 4.703 -0.671 RESID 376 (C): C 174.148 174.148 176.192 -2.044 RESID 376 (C): CA 62.569 62.569 58.408 4.161 RESID 376 (C): CB 31.290 31.290 26.921 4.369 RESID 376 (C): H 8.074 8.074 7.549 0.525 RESID 377 (R): N 117.953 117.953 123.278 -5.325 RESID 377 (R): HA 4.551 4.551 4.213 0.338 RESID 377 (R): C 175.244 175.244 176.559 -1.315 RESID 377 (R): CA 56.556 56.556 57.038 -0.483 RESID 377 (R): CB 30.795 30.795 30.167 0.628 RESID 377 (R): H 7.835 7.835 8.135 -0.300 RESID 378 (N): N 120.113 120.113 118.519 1.594 RESID 378 (N): HA 4.878 4.878 4.548 0.330 RESID 378 (N): C 173.937 173.937 174.438 -0.501 RESID 378 (N): CA 53.317 53.317 53.780 -0.463 RESID 378 (N): CB 39.591 39.591 37.812 1.778 RESID 378 (N): H 8.200 8.200 7.941 0.259 N HA C CA CB H RESID 314 (S): 6.098 0.186 1.073 ----- 0.638 1.989 RESID 315 (C): 5.013 0.145 1.846 -1.602 5.478 1.683 RESID 316 (K): 3.052 0.230 -0.213 0.218 -1.016 0.248 RESID 317 (H): 5.631 -0.326 1.255 3.244 1.089 0.443 RESID 318 (C): -0.764 -0.119 0.801 -1.096 3.820 -0.121 RESID 319 (K): -0.215 -0.152 -3.092 -1.458 -3.140 -0.552 RESID 320 (D): 0.754 -0.327 1.836 -1.392 -1.912 0.684 RESID 321 (D): 1.157 -0.158 -0.737 -0.393 -0.242 -0.674 RESID 322 (V): -2.285 ----- 0.588 -1.960 -0.759 -0.456 RESID 323 (N): 3.804 0.115 0.414 -0.029 1.321 0.312 RESID 324 (R): 5.142 0.374 -1.416 -1.624 4.950 0.232 RESID 325 (L): 6.310 0.021 -0.561 1.049 -0.042 0.751 RESID 326 (C): 2.110 0.099 -1.594 0.052 5.760 0.344 RESID 327 (R): 8.293 0.884 -2.589 -2.801 1.187 0.800 RESID 328 (V): 5.803 0.259 1.035 -0.515 0.631 0.404 RESID 329 (C): 3.847 0.382 0.022 0.520 4.575 0.778 RESID 330 (A): 9.391 0.175 -2.184 0.135 -1.814 -0.419 RESID 331 (C): 0.159 0.367 2.261 1.525 4.205 -1.606 RESID 332 (H): -0.143 0.585 0.469 -5.123 1.379 0.569 RESID 333 (L): -4.897 0.624 -0.564 0.080 1.372 0.679 RESID 334 (C): 0.819 0.675 0.918 -1.256 4.398 -0.023 RESID 335 (G): 8.855 ----- 1.581 0.514 ----- 0.481 RESID 336 (G): 4.514 ----- 1.711 -0.058 ----- 2.120 RESID 337 (R): 0.364 -0.048 0.899 -9.987 2.377 0.255 RESID 338 (Q): 5.965 -0.369 0.244 1.578 -2.697 1.742 RESID 339 (D): -3.065 -0.473 ----- 4.523 1.000 1.010 RESID 340 (P): ----- -0.029 0.435 1.438 -0.109 ----- RESID 341 (D): -1.969 0.049 -0.509 -0.690 -0.484 0.590 RESID 342 (K): 3.368 0.210 -0.764 -0.841 0.643 0.548 RESID 343 (Q): 0.076 0.062 1.314 -0.156 -0.065 -0.008 RESID 344 (L): 3.772 0.165 0.407 -0.192 1.154 0.056 RESID 345 (M): -0.197 0.156 1.596 -0.782 -0.417 -0.062 RESID 346 (C): 1.994 0.168 1.965 2.628 2.956 0.268 RESID 347 (D): 3.007 -0.077 -1.753 0.991 0.793 0.297 RESID 348 (E): 5.521 0.549 -0.763 -0.027 0.475 1.099 RESID 349 (C): 5.697 0.019 0.003 2.741 2.768 0.764 RESID 350 (D): -2.954 0.208 3.308 1.552 1.877 -1.012 RESID 351 (M): 1.307 -0.275 -2.016 0.723 -1.655 0.530 RESID 352 (A): 1.538 -0.059 0.665 -0.190 0.370 0.189 RESID 353 (F): -4.580 0.332 0.752 -0.257 1.221 0.862 RESID 354 (H): -1.490 0.090 3.098 1.962 0.690 0.538 RESID 355 (I): -1.586 0.186 ----- 0.778 -0.903 0.233 RESID 356 (Y): -5.663 0.348 ----- -4.269 -1.648 -1.853 RESID 357 (C): 4.932 0.707 0.427 3.539 3.987 -0.132 RESID 358 (L): -1.307 0.041 -0.146 -0.319 2.141 -1.091 RESID 359 (D): -2.230 -0.417 ----- -6.086 3.301 -0.402 RESID 360 (P): ----- 0.591 ----- 1.050 1.217 ----- RESID 361 (P): ----- 0.107 -0.756 0.964 -0.384 ----- RESID 362 (L): -6.012 0.651 -2.201 -2.805 1.716 -0.625 RESID 363 (S): 2.048 0.255 2.910 -0.324 2.340 -0.746 RESID 364 (S): -1.010 0.070 0.227 -1.279 1.715 -0.214 RESID 365 (V): 3.798 0.188 ----- -0.432 1.716 0.596 RESID 366 (P): ----- 0.285 -1.234 -1.381 0.650 ----- RESID 367 (S): 3.946 0.147 -0.402 2.100 -1.893 1.066 RESID 368 (E): 0.652 0.285 1.217 -2.024 0.916 -0.812 RESID 369 (D): 5.523 -0.249 1.708 1.223 0.842 0.424 RESID 370 (E): -3.305 0.144 0.476 -0.152 1.027 0.011 RESID 371 (W): -1.750 -0.100 -0.680 2.613 -1.435 0.689 RESID 372 (Y): 2.756 -0.254 -1.428 -0.676 1.291 -0.285 RESID 373 (C): 4.388 -0.077 ----- 0.885 3.377 0.366 RESID 374 (P): ----- -0.181 -4.097 0.435 0.263 ----- RESID 375 (E): -0.571 0.003 -0.286 -0.375 1.800 -0.506 RESID 376 (C): 8.292 -0.671 -2.044 4.161 4.369 0.525 RESID 377 (R): -5.325 0.338 -1.315 -0.483 0.628 -0.300 RESID 378 (N): 1.594 0.330 -0.501 -0.463 1.778 0.259 DATA CS_STAT_INFO N RMS: 4.098 ppm Count: 61 Average Difference: -1.606 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 68 Average Difference: -0.107 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.529 ppm Count: 58 Average Difference: -0.062 +/- 1.541 ppm DATA CS_STAT_INFO CA RMS: 2.261 ppm Count: 65 Average Difference: 0.162 +/- 2.273 ppm DATA CS_STAT_INFO CB RMS: 2.281 ppm Count: 63 Average Difference: -1.136 +/- 1.994 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 61 Average Difference: -0.218 +/- 0.762 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 110.856 -0.221 RESID 312 (G): CA 44.750 44.750 44.752 -0.002 RESID 312 (G): H 7.807 7.807 7.803 0.004 RESID 314 (S): N 120.932 120.932 117.112 3.820 RESID 314 (S): HA 4.419 4.419 4.602 -0.183 RESID 314 (S): C 175.758 175.758 173.163 2.595 RESID 314 (S): CB 63.883 63.883 65.832 -1.949 RESID 314 (S): H 10.352 10.352 8.282 2.070 RESID 315 (C): N 125.726 125.726 122.170 3.556 RESID 315 (C): HA 4.654 4.654 4.749 -0.095 RESID 315 (C): C 176.726 176.726 175.070 1.656 RESID 315 (C): CA 58.228 58.228 58.376 -0.147 RESID 315 (C): CB 32.482 32.482 27.320 5.162 RESID 315 (C): H 9.204 9.204 8.576 0.628 RESID 316 (K): N 127.481 127.481 123.935 3.546 RESID 316 (K): HA 4.656 4.656 4.488 0.168 RESID 316 (K): C 177.105 177.105 177.829 -0.724 RESID 316 (K): CA 58.057 58.057 57.871 0.186 RESID 316 (K): CB 32.344 32.344 33.616 -1.272 RESID 316 (K): H 8.945 8.945 8.767 0.178 RESID 317 (H): N 122.050 122.050 118.389 3.661 RESID 317 (H): HA 4.345 4.345 4.986 -0.641 RESID 317 (H): C 176.465 176.465 175.465 1.000 RESID 317 (H): CA 59.380 59.380 57.472 1.908 RESID 317 (H): CB 31.189 31.189 30.120 1.069 RESID 317 (H): H 8.891 8.891 8.642 0.249 RESID 318 (C): N 115.749 115.749 116.269 -0.520 RESID 318 (C): HA 4.807 4.807 4.608 0.199 RESID 318 (C): C 176.936 176.936 176.412 0.524 RESID 318 (C): CA 58.169 58.169 58.885 -0.716 RESID 318 (C): CB 31.785 31.785 27.375 4.410 RESID 318 (C): H 8.094 8.094 8.383 -0.289 RESID 319 (K): N 120.183 120.183 120.281 -0.098 RESID 319 (K): HA 3.868 3.868 4.019 -0.151 RESID 319 (K): C 174.533 174.533 176.495 -1.962 RESID 319 (K): CA 57.782 57.782 58.994 -1.212 RESID 319 (K): CB 28.852 28.852 32.132 -3.280 RESID 319 (K): H 7.884 7.884 8.365 -0.481 RESID 320 (D): N 117.957 117.957 116.159 1.798 RESID 320 (D): HA 4.191 4.191 4.673 -0.482 RESID 320 (D): C 178.069 178.069 175.669 2.400 RESID 320 (D): CA 54.638 54.638 53.769 0.869 RESID 320 (D): CB 38.718 38.718 40.553 -1.835 RESID 320 (D): H 8.844 8.844 7.914 0.930 RESID 321 (D): N 119.171 119.171 119.173 -0.002 RESID 321 (D): HA 4.568 4.568 4.600 -0.032 RESID 321 (D): C 176.983 176.983 176.648 0.335 RESID 321 (D): CA 53.959 53.959 52.489 1.470 RESID 321 (D): CB 41.291 41.291 42.836 -1.545 RESID 321 (D): H 7.226 7.226 7.479 -0.253 RESID 322 (V): N 122.636 122.636 119.735 2.901 RESID 322 (V): C 176.983 176.983 176.697 0.286 RESID 322 (V): CA 63.794 63.794 64.585 -0.791 RESID 322 (V): CB 31.488 31.488 31.917 -0.429 RESID 322 (V): H 8.079 8.079 8.323 -0.244 RESID 323 (N): N 118.101 118.101 112.718 5.383 RESID 323 (N): HA 4.671 4.671 4.370 0.301 RESID 323 (N): C 175.688 175.688 176.008 -0.320 RESID 323 (N): CA 53.924 53.924 54.255 -0.331 RESID 323 (N): CB 39.287 39.287 36.504 2.783 RESID 323 (N): H 8.498 8.498 8.492 0.006 RESID 324 (R): N 120.411 120.411 119.951 0.460 RESID 324 (R): HA 4.574 4.574 4.075 0.499 RESID 324 (R): C 173.002 173.002 174.995 -1.993 RESID 324 (R): CA 54.783 54.783 58.001 -3.218 RESID 324 (R): CB 32.661 32.661 30.327 2.334 RESID 324 (R): H 7.897 7.897 8.332 -0.435 RESID 325 (L): N 124.200 124.200 116.380 7.820 RESID 325 (L): HA 4.566 4.566 4.862 -0.296 RESID 325 (L): C 177.550 177.550 176.638 0.912 RESID 325 (L): CA 55.233 55.233 53.716 1.517 RESID 325 (L): CB 42.700 42.700 43.942 -1.242 RESID 325 (L): H 8.418 8.418 7.455 0.963 RESID 326 (C): N 124.365 124.365 119.974 4.391 RESID 326 (C): HA 4.420 4.420 4.606 -0.186 RESID 326 (C): C 174.848 174.848 176.048 -1.200 RESID 326 (C): CA 60.598 60.598 59.376 1.222 RESID 326 (C): CB 32.893 32.893 28.091 4.801 RESID 326 (C): H 9.215 9.215 8.994 0.221 RESID 327 (R): N 127.129 127.129 119.192 7.937 RESID 327 (R): HA 4.791 4.791 3.805 0.986 RESID 327 (R): C 175.106 175.106 177.035 -1.929 RESID 327 (R): CA 56.547 56.547 59.251 -2.704 RESID 327 (R): CB 29.630 29.630 28.257 1.373 RESID 327 (R): H 8.855 8.855 7.572 1.283 RESID 328 (V): N 123.248 123.248 117.716 5.532 RESID 328 (V): HA 4.114 4.114 3.817 0.297 RESID 328 (V): C 177.635 177.635 177.019 0.616 RESID 328 (V): CA 65.668 65.668 65.395 0.273 RESID 328 (V): CB 32.453 32.453 32.000 0.453 RESID 328 (V): H 9.050 9.050 8.499 0.551 RESID 329 (C): N 117.849 117.849 114.738 3.111 RESID 329 (C): HA 4.916 4.916 4.495 0.421 RESID 329 (C): C 174.962 174.962 175.161 -0.199 RESID 329 (C): CA 58.384 58.384 58.418 -0.034 RESID 329 (C): CB 31.908 31.908 26.998 4.910 RESID 329 (C): H 8.320 8.320 7.586 0.734 RESID 330 (A): N 130.848 130.848 121.277 9.571 RESID 330 (A): HA 4.605 4.605 4.484 0.121 RESID 330 (A): C 174.152 174.152 176.996 -2.844 RESID 330 (A): CA 50.381 50.381 50.387 -0.006 RESID 330 (A): CB 19.355 19.355 21.155 -1.800 RESID 330 (A): H 7.037 7.037 7.565 -0.528 RESID 331 (C): N 118.828 118.828 118.325 0.503 RESID 331 (C): HA 4.685 4.685 4.398 0.287 RESID 331 (C): C 178.081 178.081 175.975 2.106 RESID 331 (C): CA 60.137 60.137 57.921 2.216 RESID 331 (C): CB 30.399 30.399 26.552 3.847 RESID 331 (C): H 7.123 7.123 8.730 -1.607 RESID 332 (H): N 127.771 127.771 126.539 1.232 RESID 332 (H): HA 4.975 4.975 4.290 0.685 RESID 332 (H): C 174.344 174.344 173.278 1.066 RESID 332 (H): CA 52.809 52.809 58.003 -5.194 RESID 332 (H): CB 29.382 29.382 27.654 1.728 RESID 332 (H): H 9.637 9.637 9.107 0.530 RESID 333 (L): N 118.473 118.473 121.694 -3.221 RESID 333 (L): HA 4.561 4.561 4.144 0.417 RESID 333 (L): C 176.573 176.573 177.357 -0.784 RESID 333 (L): CA 56.224 56.224 55.941 0.283 RESID 333 (L): CB 43.247 43.247 42.360 0.887 RESID 333 (L): H 8.758 8.758 8.397 0.361 RESID 334 (C): N 118.788 118.788 118.080 0.708 RESID 334 (C): HA 5.054 5.054 4.378 0.676 RESID 334 (C): C 176.956 176.956 176.244 0.712 RESID 334 (C): CA 59.022 59.022 60.521 -1.499 RESID 334 (C): CB 32.409 32.409 27.837 4.572 RESID 334 (C): H 8.342 8.342 8.554 -0.212 RESID 335 (G): N 116.131 116.131 106.714 9.417 RESID 335 (G): C 175.028 175.028 173.481 1.547 RESID 335 (G): CA 45.784 45.784 45.131 0.653 RESID 335 (G): H 8.567 8.567 8.042 0.525 RESID 336 (G): N 111.667 111.667 107.908 3.759 RESID 336 (G): C 174.381 174.381 172.947 1.434 RESID 336 (G): CA 45.024 45.024 44.934 0.090 RESID 336 (G): H 9.545 9.545 7.416 2.129 RESID 337 (R): N 119.315 119.315 119.978 -0.663 RESID 337 (R): HA 4.013 4.013 4.074 -0.061 RESID 337 (R): C 175.474 175.474 174.893 0.581 RESID 337 (R): CA 47.132 47.132 57.217 -10.085 RESID 337 (R): CB 31.363 31.363 28.805 2.558 RESID 337 (R): H 8.787 8.787 8.590 0.197 RESID 338 (Q): N 120.922 120.922 115.679 5.243 RESID 338 (Q): HA 4.334 4.334 4.677 -0.343 RESID 338 (Q): C 174.538 174.538 174.313 0.225 RESID 338 (Q): CA 55.736 55.736 54.355 1.381 RESID 338 (Q): CB 28.343 28.343 31.093 -2.750 RESID 338 (Q): H 9.456 9.456 7.715 1.741 RESID 339 (D): N 117.192 117.192 120.777 -3.585 RESID 339 (D): HA 4.590 4.590 5.096 -0.506 RESID 339 (D): CA 55.308 55.308 51.281 4.027 RESID 339 (D): CB 41.546 41.546 41.025 0.521 RESID 339 (D): H 9.556 9.556 8.838 0.718 RESID 340 (P): HA 4.417 4.417 4.521 -0.104 RESID 340 (P): C 177.904 177.904 177.531 0.373 RESID 340 (P): CA 65.790 65.790 64.363 1.427 RESID 340 (P): CB 31.831 31.831 31.888 -0.057 RESID 341 (D): N 114.799 114.799 117.014 -2.215 RESID 341 (D): HA 4.465 4.465 4.430 0.035 RESID 341 (D): C 176.563 176.563 177.043 -0.480 RESID 341 (D): CA 55.014 55.014 55.707 -0.693 RESID 341 (D): CB 39.451 39.451 39.944 -0.493 RESID 341 (D): H 9.060 9.060 8.507 0.553 RESID 342 (K): N 119.936 119.936 116.923 3.013 RESID 342 (K): HA 4.444 4.444 4.344 0.100 RESID 342 (K): C 175.011 175.011 175.853 -0.842 RESID 342 (K): CA 54.889 54.889 55.695 -0.806 RESID 342 (K): CB 33.051 33.051 32.600 0.451 RESID 342 (K): H 8.093 8.093 7.547 0.546 RESID 343 (Q): N 117.846 117.846 118.085 -0.239 RESID 343 (Q): HA 4.414 4.414 4.359 0.055 RESID 343 (Q): C 176.382 176.382 174.944 1.438 RESID 343 (Q): CA 54.790 54.790 55.112 -0.322 RESID 343 (Q): CB 30.871 30.871 30.631 0.240 RESID 343 (Q): H 7.118 7.118 7.206 -0.088 RESID 344 (L): N 124.170 124.170 122.499 1.671 RESID 344 (L): HA 4.940 4.940 4.494 0.446 RESID 344 (L): C 177.087 177.087 176.569 0.518 RESID 344 (L): CA 53.448 53.448 54.130 -0.682 RESID 344 (L): CB 44.172 44.172 43.311 0.861 RESID 344 (L): H 8.573 8.573 8.596 -0.023 RESID 345 (M): N 120.275 120.275 121.663 -1.388 RESID 345 (M): HA 5.429 5.429 5.360 0.069 RESID 345 (M): C 177.566 177.566 175.242 2.324 RESID 345 (M): CA 53.526 53.526 53.078 0.449 RESID 345 (M): CB 34.097 34.097 34.275 -0.178 RESID 345 (M): H 8.321 8.321 8.390 -0.069 RESID 346 (C): N 126.611 126.611 124.322 2.289 RESID 346 (C): HA 5.421 5.421 5.319 0.102 RESID 346 (C): C 177.686 177.686 175.937 1.749 RESID 346 (C): CA 60.042 60.042 57.167 2.874 RESID 346 (C): CB 32.495 32.495 29.931 2.564 RESID 346 (C): H 9.213 9.213 8.605 0.608 RESID 347 (D): N 130.710 130.710 127.922 2.788 RESID 347 (D): HA 4.553 4.553 4.558 -0.005 RESID 347 (D): C 175.499 175.499 177.399 -1.900 RESID 347 (D): CA 57.567 57.567 56.723 0.844 RESID 347 (D): CB 41.950 41.950 41.015 0.935 RESID 347 (D): H 9.136 9.136 8.689 0.447 RESID 348 (E): N 123.357 123.357 117.952 5.405 RESID 348 (E): HA 4.779 4.779 4.259 0.520 RESID 348 (E): C 176.674 176.674 177.659 -0.985 RESID 348 (E): CA 58.321 58.321 58.466 -0.145 RESID 348 (E): CB 30.806 30.806 30.546 0.260 RESID 348 (E): H 9.449 9.449 8.401 1.048 RESID 349 (C): N 118.590 118.590 115.685 2.905 RESID 349 (C): HA 4.754 4.754 4.749 0.005 RESID 349 (C): C 174.187 174.187 174.538 -0.351 RESID 349 (C): CA 59.917 59.917 58.556 1.361 RESID 349 (C): CB 32.166 32.166 28.769 3.397 RESID 349 (C): H 8.471 8.471 7.766 0.705 RESID 350 (D): N 117.678 117.678 119.731 -2.053 RESID 350 (D): HA 4.550 4.550 4.390 0.160 RESID 350 (D): C 178.088 178.088 174.708 3.380 RESID 350 (D): CA 57.153 57.153 55.452 1.701 RESID 350 (D): CB 40.148 40.148 38.262 1.886 RESID 350 (D): H 7.822 7.822 8.886 -1.064 RESID 351 (M): N 118.193 118.193 116.523 1.670 RESID 351 (M): HA 4.507 4.507 4.845 -0.338 RESID 351 (M): C 172.894 172.894 174.154 -1.260 RESID 351 (M): CA 55.014 55.014 54.352 0.662 RESID 351 (M): CB 35.170 35.170 36.807 -1.637 RESID 351 (M): H 8.056 8.056 7.354 0.702 RESID 352 (A): N 123.951 123.951 122.951 1.000 RESID 352 (A): HA 5.389 5.389 5.516 -0.127 RESID 352 (A): C 177.089 177.089 176.104 0.985 RESID 352 (A): CA 50.330 50.330 50.382 -0.052 RESID 352 (A): CB 21.544 21.544 21.028 0.516 RESID 352 (A): H 8.621 8.621 8.502 0.119 RESID 353 (F): N 115.173 115.173 120.322 -5.149 RESID 353 (F): HA 5.188 5.188 4.868 0.320 RESID 353 (F): C 177.117 177.117 176.297 0.820 RESID 353 (F): CA 56.573 56.573 56.070 0.503 RESID 353 (F): CB 43.407 43.407 42.561 0.846 RESID 353 (F): H 8.905 8.905 8.143 0.762 RESID 354 (H): N 122.566 122.566 122.414 0.152 RESID 354 (H): HA 4.622 4.622 4.547 0.075 RESID 354 (H): C 179.720 179.720 177.206 2.514 RESID 354 (H): CA 58.605 58.605 55.793 2.812 RESID 354 (H): CB 31.209 31.209 29.938 1.271 RESID 354 (H): H 9.239 9.239 8.371 0.868 RESID 355 (I): N 116.151 116.151 117.685 -1.534 RESID 355 (I): HA 3.875 3.875 3.813 0.062 RESID 355 (I): CA 65.438 65.438 63.992 1.446 RESID 355 (I): CB 36.392 36.392 37.060 -0.668 RESID 355 (I): H 8.717 8.717 8.634 0.083 RESID 356 (Y): N 111.152 111.152 116.304 -5.152 RESID 356 (Y): HA 4.786 4.786 4.671 0.115 RESID 356 (Y): CA 55.364 55.364 58.952 -3.588 RESID 356 (Y): CB 36.945 36.945 39.048 -2.103 RESID 356 (Y): H 6.118 6.118 7.913 -1.795 RESID 357 (C): N 122.301 122.301 117.902 4.399 RESID 357 (C): HA 4.502 4.502 3.706 0.796 RESID 357 (C): C 175.353 175.353 174.646 0.707 RESID 357 (C): CA 62.514 62.514 58.632 3.882 RESID 357 (C): CB 31.040 31.040 27.454 3.586 RESID 357 (C): H 7.545 7.545 8.003 -0.458 RESID 358 (L): N 119.271 119.271 120.740 -1.469 RESID 358 (L): HA 4.018 4.018 4.082 -0.064 RESID 358 (L): C 176.536 176.536 177.155 -0.619 RESID 358 (L): CA 55.368 55.368 55.338 0.030 RESID 358 (L): CB 44.023 44.023 42.026 1.997 RESID 358 (L): H 6.384 6.384 7.359 -0.975 RESID 359 (D): N 117.469 117.469 119.781 -2.312 RESID 359 (D): HA 3.982 3.982 4.416 -0.434 RESID 359 (D): CA 50.504 50.504 56.653 -6.149 RESID 359 (D): CB 43.625 43.625 40.317 3.308 RESID 359 (D): H 8.137 8.137 8.553 -0.416 RESID 360 (P): HA 5.182 5.182 4.620 0.562 RESID 360 (P): CA 62.121 62.121 61.264 0.856 RESID 360 (P): CB 32.976 32.976 31.806 1.170 RESID 361 (P): HA 4.451 4.451 4.400 0.051 RESID 361 (P): C 175.947 175.947 176.769 -0.822 RESID 361 (P): CA 63.213 63.213 62.186 1.027 RESID 361 (P): CB 32.327 32.327 32.906 -0.579 RESID 362 (L): N 121.220 121.220 126.213 -4.993 RESID 362 (L): HA 4.704 4.704 4.073 0.631 RESID 362 (L): C 174.885 174.885 177.462 -2.577 RESID 362 (L): CA 53.712 53.712 56.795 -3.083 RESID 362 (L): CB 43.934 43.934 42.446 1.488 RESID 362 (L): H 7.735 7.735 8.785 -1.050 RESID 363 (S): N 113.569 113.569 111.835 1.734 RESID 363 (S): HA 4.420 4.420 4.094 0.326 RESID 363 (S): C 177.973 177.973 174.956 3.017 RESID 363 (S): CA 59.368 59.368 59.476 -0.108 RESID 363 (S): CB 65.128 65.128 62.852 2.276 RESID 363 (S): H 7.487 7.487 8.536 -1.049 RESID 364 (S): N 113.569 113.569 115.517 -1.948 RESID 364 (S): HA 4.420 4.420 4.468 -0.048 RESID 364 (S): C 173.611 173.611 173.865 -0.254 RESID 364 (S): CA 57.160 57.160 59.179 -2.019 RESID 364 (S): CB 65.128 65.128 63.883 1.245 RESID 364 (S): H 7.487 7.487 7.960 -0.473 RESID 365 (V): N 122.983 122.983 119.369 3.614 RESID 365 (V): HA 3.925 3.925 3.706 0.219 RESID 365 (V): CA 61.315 61.315 62.003 -0.688 RESID 365 (V): CB 32.277 32.277 31.213 1.063 RESID 365 (V): H 8.684 8.684 7.840 0.844 RESID 366 (P): HA 4.501 4.501 4.235 0.266 RESID 366 (P): C 175.100 175.100 176.456 -1.356 RESID 366 (P): CA 62.967 62.967 64.474 -1.507 RESID 366 (P): CB 32.474 32.474 32.227 0.246 RESID 367 (S): N 116.642 116.642 109.231 7.411 RESID 367 (S): HA 4.819 4.819 4.496 0.323 RESID 367 (S): C 174.431 174.431 174.724 -0.293 RESID 367 (S): CA 58.695 58.695 56.128 2.567 RESID 367 (S): CB 63.904 63.904 66.293 -2.389 RESID 367 (S): H 8.642 8.642 7.193 1.449 RESID 368 (E): N 121.189 121.189 119.696 1.493 RESID 368 (E): HA 4.342 4.342 4.019 0.323 RESID 368 (E): C 177.588 177.588 176.256 1.332 RESID 368 (E): CA 56.764 56.764 58.687 -1.923 RESID 368 (E): CB 30.733 30.733 29.790 0.943 RESID 368 (E): H 8.051 8.051 8.833 -0.782 RESID 369 (D): N 120.177 120.177 115.152 5.025 RESID 369 (D): HA 4.319 4.319 4.521 -0.202 RESID 369 (D): C 176.928 176.928 174.948 1.980 RESID 369 (D): CA 55.851 55.851 54.796 1.055 RESID 369 (D): CB 42.124 42.124 41.130 0.994 RESID 369 (D): H 8.363 8.363 7.683 0.680 RESID 370 (E): N 117.951 117.951 121.354 -3.403 RESID 370 (E): HA 4.499 4.499 4.350 0.149 RESID 370 (E): C 174.983 174.983 176.024 -1.041 RESID 370 (E): CA 55.632 55.632 57.521 -1.889 RESID 370 (E): CB 31.945 31.945 30.418 1.527 RESID 370 (E): H 7.908 7.908 8.238 -0.330 RESID 371 (W): N 125.695 125.695 123.565 2.130 RESID 371 (W): HA 4.577 4.577 4.491 0.086 RESID 371 (W): C 171.894 171.894 172.837 -0.943 RESID 371 (W): CA 59.831 59.831 56.471 3.360 RESID 371 (W): CB 31.112 31.112 30.081 1.030 RESID 371 (W): H 8.961 8.961 8.232 0.729 RESID 372 (Y): N 123.096 123.096 117.881 5.215 RESID 372 (Y): HA 4.315 4.315 4.399 -0.084 RESID 372 (Y): C 174.035 174.035 174.733 -0.698 RESID 372 (Y): CA 55.461 55.461 56.299 -0.838 RESID 372 (Y): CB 41.811 41.811 40.812 0.999 RESID 372 (Y): H 6.842 6.842 7.813 -0.971 RESID 373 (C): N 128.017 128.017 121.807 6.210 RESID 373 (C): HA 5.214 5.214 3.853 1.361 RESID 373 (C): CA 57.567 57.567 55.984 1.583 RESID 373 (C): CB 30.928 30.928 27.227 3.701 RESID 373 (C): H 9.314 9.314 8.354 0.960 RESID 374 (P): HA 3.951 3.951 3.988 -0.037 RESID 374 (P): C 174.243 174.243 178.826 -4.583 RESID 374 (P): CA 65.563 65.563 65.449 0.114 RESID 374 (P): CB 32.386 32.386 31.904 0.482 RESID 375 (E): N 117.112 117.112 118.391 -1.279 RESID 375 (E): HA 4.219 4.219 4.185 0.034 RESID 375 (E): C 177.141 177.141 177.636 -0.495 RESID 375 (E): CA 58.273 58.273 58.440 -0.167 RESID 375 (E): CB 30.855 30.855 29.819 1.036 RESID 375 (E): H 8.147 8.147 8.838 -0.691 RESID 376 (C): N 122.888 122.888 113.939 8.949 RESID 376 (C): HA 4.032 4.032 4.864 -0.832 RESID 376 (C): C 174.148 174.148 177.083 -2.935 RESID 376 (C): CA 62.569 62.569 57.418 5.151 RESID 376 (C): CB 31.290 31.290 27.865 3.425 RESID 376 (C): H 8.074 8.074 7.825 0.249 RESID 377 (R): N 117.953 117.953 122.889 -4.936 RESID 377 (R): HA 4.551 4.551 4.051 0.500 RESID 377 (R): C 175.244 175.244 177.389 -2.145 RESID 377 (R): CA 56.556 56.556 57.741 -1.185 RESID 377 (R): CB 30.795 30.795 29.811 0.984 RESID 377 (R): H 7.835 7.835 8.410 -0.575 RESID 378 (N): N 120.113 120.113 115.927 4.186 RESID 378 (N): HA 4.878 4.878 4.679 0.199 RESID 378 (N): C 173.937 173.937 174.397 -0.460 RESID 378 (N): CA 53.317 53.317 53.372 -0.055 RESID 378 (N): CB 39.591 39.591 38.918 0.673 RESID 378 (N): H 8.200 8.200 8.040 0.160 N HA C CA CB H RESID 314 (S): 3.820 -0.183 2.595 ----- -1.949 2.070 RESID 315 (C): 3.556 -0.095 1.656 -0.147 5.162 0.628 RESID 316 (K): 3.546 0.168 -0.724 0.186 -1.272 0.178 RESID 317 (H): 3.661 -0.641 1.000 1.908 1.069 0.249 RESID 318 (C): -0.520 0.199 0.524 -0.716 4.410 -0.289 RESID 319 (K): -0.098 -0.151 -1.962 -1.212 -3.280 -0.481 RESID 320 (D): 1.798 -0.482 2.400 0.869 -1.835 0.930 RESID 321 (D): -0.002 -0.032 0.335 1.470 -1.545 -0.253 RESID 322 (V): 2.901 ----- 0.286 -0.791 -0.429 -0.244 RESID 323 (N): 5.383 0.301 -0.320 -0.331 2.783 0.006 RESID 324 (R): 0.460 0.499 -1.993 -3.218 2.334 -0.435 RESID 325 (L): 7.820 -0.296 0.912 1.517 -1.242 0.963 RESID 326 (C): 4.391 -0.186 -1.200 1.222 4.801 0.221 RESID 327 (R): 7.937 0.986 -1.929 -2.704 1.373 1.283 RESID 328 (V): 5.532 0.297 0.616 0.273 0.453 0.551 RESID 329 (C): 3.111 0.421 -0.199 -0.034 4.910 0.734 RESID 330 (A): 9.571 0.121 -2.844 -0.006 -1.800 -0.528 RESID 331 (C): 0.503 0.287 2.106 2.216 3.847 -1.607 RESID 332 (H): 1.232 0.685 1.066 -5.194 1.728 0.530 RESID 333 (L): -3.221 0.417 -0.784 0.283 0.887 0.361 RESID 334 (C): 0.708 0.676 0.712 -1.499 4.572 -0.212 RESID 335 (G): 9.417 ----- 1.547 0.653 ----- 0.525 RESID 336 (G): 3.759 ----- 1.434 0.090 ----- 2.129 RESID 337 (R): -0.663 -0.061 0.581 -10.085 2.558 0.197 RESID 338 (Q): 5.243 -0.343 0.225 1.381 -2.750 1.741 RESID 339 (D): -3.585 -0.506 ----- 4.027 0.521 0.718 RESID 340 (P): ----- -0.104 0.373 1.427 -0.057 ----- RESID 341 (D): -2.215 0.035 -0.480 -0.693 -0.493 0.553 RESID 342 (K): 3.013 0.100 -0.842 -0.806 0.451 0.546 RESID 343 (Q): -0.239 0.055 1.438 -0.322 0.240 -0.088 RESID 344 (L): 1.671 0.446 0.518 -0.682 0.861 -0.023 RESID 345 (M): -1.388 0.069 2.324 0.449 -0.178 -0.069 RESID 346 (C): 2.289 0.102 1.749 2.874 2.564 0.608 RESID 347 (D): 2.788 -0.005 -1.900 0.844 0.935 0.447 RESID 348 (E): 5.405 0.520 -0.985 -0.145 0.260 1.048 RESID 349 (C): 2.905 0.005 -0.351 1.361 3.397 0.705 RESID 350 (D): -2.053 0.160 3.380 1.701 1.886 -1.064 RESID 351 (M): 1.670 -0.338 -1.260 0.662 -1.637 0.702 RESID 352 (A): 1.000 -0.127 0.985 -0.052 0.516 0.119 RESID 353 (F): -5.149 0.320 0.820 0.503 0.846 0.762 RESID 354 (H): 0.152 0.075 2.514 2.812 1.271 0.868 RESID 355 (I): -1.534 0.062 ----- 1.446 -0.668 0.083 RESID 356 (Y): -5.152 0.115 ----- -3.588 -2.103 -1.795 RESID 357 (C): 4.399 0.796 0.707 3.882 3.586 -0.458 RESID 358 (L): -1.469 -0.064 -0.619 0.030 1.997 -0.975 RESID 359 (D): -2.312 -0.434 ----- -6.149 3.308 -0.416 RESID 360 (P): ----- 0.562 ----- 0.856 1.170 ----- RESID 361 (P): ----- 0.051 -0.822 1.027 -0.579 ----- RESID 362 (L): -4.993 0.631 -2.577 -3.083 1.488 -1.050 RESID 363 (S): 1.734 0.326 3.017 -0.108 2.276 -1.049 RESID 364 (S): -1.948 -0.048 -0.254 -2.019 1.245 -0.473 RESID 365 (V): 3.614 0.219 ----- -0.688 1.063 0.844 RESID 366 (P): ----- 0.266 -1.356 -1.507 0.246 ----- RESID 367 (S): 7.411 0.323 -0.293 2.567 -2.389 1.449 RESID 368 (E): 1.493 0.323 1.332 -1.923 0.943 -0.782 RESID 369 (D): 5.025 -0.202 1.980 1.055 0.994 0.680 RESID 370 (E): -3.403 0.149 -1.041 -1.889 1.527 -0.330 RESID 371 (W): 2.130 0.086 -0.943 3.360 1.030 0.729 RESID 372 (Y): 5.215 -0.084 -0.698 -0.838 0.999 -0.971 RESID 373 (C): 6.210 1.361 ----- 1.583 3.701 0.960 RESID 374 (P): ----- -0.037 -4.583 0.114 0.482 ----- RESID 375 (E): -1.279 0.034 -0.495 -0.167 1.036 -0.691 RESID 376 (C): 8.949 -0.832 -2.935 5.151 3.425 0.249 RESID 377 (R): -4.936 0.500 -2.145 -1.185 0.984 -0.575 RESID 378 (N): 4.186 0.199 -0.460 -0.055 0.673 0.160 DATA CS_STAT_INFO N RMS: 4.086 ppm Count: 61 Average Difference: -1.791 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 68 Average Difference: -0.114 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.613 ppm Count: 58 Average Difference: -0.037 +/- 1.626 ppm DATA CS_STAT_INFO CA RMS: 2.337 ppm Count: 65 Average Difference: 0.031 +/- 2.355 ppm DATA CS_STAT_INFO CB RMS: 2.198 ppm Count: 63 Average Difference: -0.994 +/- 1.976 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 61 Average Difference: -0.175 +/- 0.812 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.705 -2.070 RESID 312 (G): CA 44.750 44.750 45.902 -1.152 RESID 312 (G): H 7.807 7.807 8.529 -0.722 RESID 314 (S): N 120.932 120.932 116.152 4.780 RESID 314 (S): HA 4.419 4.419 4.609 -0.190 RESID 314 (S): C 175.758 175.758 173.651 2.107 RESID 314 (S): CB 63.883 63.883 65.929 -2.046 RESID 314 (S): H 10.352 10.352 8.202 2.150 RESID 315 (C): N 125.726 125.726 122.567 3.159 RESID 315 (C): HA 4.654 4.654 4.965 -0.311 RESID 315 (C): C 176.726 176.726 175.134 1.592 RESID 315 (C): CA 58.228 58.228 58.447 -0.219 RESID 315 (C): CB 32.482 32.482 27.244 5.238 RESID 315 (C): H 9.204 9.204 8.656 0.548 RESID 316 (K): N 127.481 127.481 124.113 3.368 RESID 316 (K): HA 4.656 4.656 4.238 0.418 RESID 316 (K): C 177.105 177.105 177.378 -0.273 RESID 316 (K): CA 58.057 58.057 57.914 0.143 RESID 316 (K): CB 32.344 32.344 33.336 -0.992 RESID 316 (K): H 8.945 8.945 8.809 0.136 RESID 317 (H): N 122.050 122.050 115.372 6.678 RESID 317 (H): HA 4.345 4.345 4.725 -0.380 RESID 317 (H): C 176.465 176.465 176.552 -0.087 RESID 317 (H): CA 59.380 59.380 57.764 1.616 RESID 317 (H): CB 31.189 31.189 30.045 1.144 RESID 317 (H): H 8.891 8.891 8.605 0.286 RESID 318 (C): N 115.749 115.749 116.890 -1.141 RESID 318 (C): HA 4.807 4.807 4.559 0.248 RESID 318 (C): C 176.936 176.936 175.427 1.509 RESID 318 (C): CA 58.169 58.169 59.589 -1.420 RESID 318 (C): CB 31.785 31.785 26.936 4.849 RESID 318 (C): H 8.094 8.094 8.488 -0.394 RESID 319 (K): N 120.183 120.183 119.583 0.600 RESID 319 (K): HA 3.868 3.868 4.005 -0.137 RESID 319 (K): C 174.533 174.533 177.159 -2.626 RESID 319 (K): CA 57.782 57.782 59.213 -1.431 RESID 319 (K): CB 28.852 28.852 32.379 -3.526 RESID 319 (K): H 7.884 7.884 8.163 -0.279 RESID 320 (D): N 117.957 117.957 116.363 1.594 RESID 320 (D): HA 4.191 4.191 4.541 -0.350 RESID 320 (D): C 178.069 178.069 176.832 1.237 RESID 320 (D): CA 54.638 54.638 55.618 -0.980 RESID 320 (D): CB 38.718 38.718 40.799 -2.081 RESID 320 (D): H 8.844 8.844 8.398 0.446 RESID 321 (D): N 119.171 119.171 119.552 -0.381 RESID 321 (D): HA 4.568 4.568 4.665 -0.097 RESID 321 (D): C 176.983 176.983 177.365 -0.382 RESID 321 (D): CA 53.959 53.959 54.129 -0.170 RESID 321 (D): CB 41.291 41.291 41.913 -0.622 RESID 321 (D): H 7.226 7.226 7.543 -0.317 RESID 322 (V): N 122.636 122.636 120.388 2.248 RESID 322 (V): C 176.983 176.983 176.111 0.872 RESID 322 (V): CA 63.794 63.794 64.524 -0.730 RESID 322 (V): CB 31.488 31.488 32.220 -0.732 RESID 322 (V): H 8.079 8.079 8.376 -0.297 RESID 323 (N): N 118.101 118.101 113.459 4.642 RESID 323 (N): HA 4.671 4.671 4.692 -0.021 RESID 323 (N): C 175.688 175.688 174.782 0.906 RESID 323 (N): CA 53.924 53.924 52.891 1.033 RESID 323 (N): CB 39.287 39.287 38.163 1.124 RESID 323 (N): H 8.498 8.498 7.847 0.651 RESID 324 (R): N 120.411 120.411 120.317 0.094 RESID 324 (R): HA 4.574 4.574 4.222 0.352 RESID 324 (R): C 173.002 173.002 176.218 -3.216 RESID 324 (R): CA 54.783 54.783 56.551 -1.768 RESID 324 (R): CB 32.661 32.661 30.999 1.662 RESID 324 (R): H 7.897 7.897 8.049 -0.152 RESID 325 (L): N 124.200 124.200 119.917 4.283 RESID 325 (L): HA 4.566 4.566 4.417 0.149 RESID 325 (L): C 177.550 177.550 178.174 -0.624 RESID 325 (L): CA 55.233 55.233 54.589 0.644 RESID 325 (L): CB 42.700 42.700 42.482 0.218 RESID 325 (L): H 8.418 8.418 8.088 0.330 RESID 326 (C): N 124.365 124.365 123.722 0.643 RESID 326 (C): HA 4.420 4.420 4.435 -0.015 RESID 326 (C): C 174.848 174.848 176.470 -1.622 RESID 326 (C): CA 60.598 60.598 59.262 1.336 RESID 326 (C): CB 32.893 32.893 24.451 8.442 RESID 326 (C): H 9.215 9.215 9.208 0.007 RESID 327 (R): N 127.129 127.129 121.987 5.142 RESID 327 (R): HA 4.791 4.791 4.242 0.549 RESID 327 (R): C 175.106 175.106 176.809 -1.703 RESID 327 (R): CA 56.547 56.547 58.684 -2.137 RESID 327 (R): CB 29.630 29.630 29.544 0.086 RESID 327 (R): H 8.855 8.855 8.904 -0.049 RESID 328 (V): N 123.248 123.248 118.040 5.208 RESID 328 (V): HA 4.114 4.114 3.985 0.129 RESID 328 (V): C 177.635 177.635 177.006 0.629 RESID 328 (V): CA 65.668 65.668 64.161 1.507 RESID 328 (V): CB 32.453 32.453 32.740 -0.287 RESID 328 (V): H 9.050 9.050 7.706 1.344 RESID 329 (C): N 117.849 117.849 117.561 0.288 RESID 329 (C): HA 4.916 4.916 4.268 0.648 RESID 329 (C): C 174.962 174.962 175.997 -1.035 RESID 329 (C): CA 58.384 58.384 59.949 -1.565 RESID 329 (C): CB 31.908 31.908 25.813 6.095 RESID 329 (C): H 8.320 8.320 8.332 -0.012 RESID 330 (A): N 130.848 130.848 120.651 10.197 RESID 330 (A): HA 4.605 4.605 4.660 -0.055 RESID 330 (A): C 174.152 174.152 176.209 -2.057 RESID 330 (A): CA 50.381 50.381 50.291 0.090 RESID 330 (A): CB 19.355 19.355 21.665 -2.310 RESID 330 (A): H 7.037 7.037 8.148 -1.111 RESID 331 (C): N 118.828 118.828 118.297 0.531 RESID 331 (C): HA 4.685 4.685 4.421 0.264 RESID 331 (C): C 178.081 178.081 176.844 1.237 RESID 331 (C): CA 60.137 60.137 58.232 1.905 RESID 331 (C): CB 30.399 30.399 26.151 4.248 RESID 331 (C): H 7.123 7.123 8.526 -1.403 RESID 332 (H): N 127.771 127.771 123.756 4.015 RESID 332 (H): HA 4.975 4.975 4.251 0.724 RESID 332 (H): C 174.344 174.344 175.054 -0.710 RESID 332 (H): CA 52.809 52.809 58.346 -5.537 RESID 332 (H): CB 29.382 29.382 29.281 0.101 RESID 332 (H): H 9.637 9.637 9.000 0.637 RESID 333 (L): N 118.473 118.473 119.056 -0.583 RESID 333 (L): HA 4.561 4.561 3.526 1.035 RESID 333 (L): C 176.573 176.573 177.395 -0.822 RESID 333 (L): CA 56.224 56.224 56.228 -0.004 RESID 333 (L): CB 43.247 43.247 41.692 1.555 RESID 333 (L): H 8.758 8.758 7.490 1.268 RESID 334 (C): N 118.788 118.788 112.196 6.592 RESID 334 (C): HA 5.054 5.054 4.661 0.393 RESID 334 (C): C 176.956 176.956 175.510 1.446 RESID 334 (C): CA 59.022 59.022 57.607 1.415 RESID 334 (C): CB 32.409 32.409 30.074 2.335 RESID 334 (C): H 8.342 8.342 7.974 0.368 RESID 335 (G): N 116.131 116.131 110.682 5.449 RESID 335 (G): C 175.028 175.028 174.611 0.417 RESID 335 (G): CA 45.784 45.784 45.293 0.491 RESID 335 (G): H 8.567 8.567 8.653 -0.086 RESID 336 (G): N 111.667 111.667 107.545 4.122 RESID 336 (G): C 174.381 174.381 174.320 0.061 RESID 336 (G): CA 45.024 45.024 45.375 -0.351 RESID 336 (G): H 9.545 9.545 8.135 1.410 RESID 337 (R): N 119.315 119.315 119.230 0.085 RESID 337 (R): HA 4.013 4.013 4.008 0.005 RESID 337 (R): C 175.474 175.474 177.191 -1.717 RESID 337 (R): CA 47.132 47.132 58.554 -11.422 RESID 337 (R): CB 31.363 31.363 30.351 1.012 RESID 337 (R): H 8.787 8.787 7.870 0.917 RESID 338 (Q): N 120.922 120.922 117.550 3.372 RESID 338 (Q): HA 4.334 4.334 4.350 -0.016 RESID 338 (Q): C 174.538 174.538 176.127 -1.589 RESID 338 (Q): CA 55.736 55.736 57.128 -1.392 RESID 338 (Q): CB 28.343 28.343 29.272 -0.929 RESID 338 (Q): H 9.456 9.456 8.196 1.260 RESID 339 (D): N 117.192 117.192 118.926 -1.734 RESID 339 (D): HA 4.590 4.590 5.150 -0.560 RESID 339 (D): CA 55.308 55.308 52.098 3.210 RESID 339 (D): CB 41.546 41.546 42.283 -0.737 RESID 339 (D): H 9.556 9.556 8.869 0.687 RESID 340 (P): HA 4.417 4.417 4.231 0.186 RESID 340 (P): C 177.904 177.904 177.099 0.805 RESID 340 (P): CA 65.790 65.790 64.605 1.185 RESID 340 (P): CB 31.831 31.831 31.998 -0.167 RESID 341 (D): N 114.799 114.799 116.367 -1.568 RESID 341 (D): HA 4.465 4.465 4.405 0.060 RESID 341 (D): C 176.563 176.563 176.931 -0.368 RESID 341 (D): CA 55.014 55.014 55.928 -0.914 RESID 341 (D): CB 39.451 39.451 39.668 -0.217 RESID 341 (D): H 9.060 9.060 8.568 0.492 RESID 342 (K): N 119.936 119.936 117.145 2.791 RESID 342 (K): HA 4.444 4.444 4.166 0.278 RESID 342 (K): C 175.011 175.011 175.903 -0.892 RESID 342 (K): CA 54.889 54.889 55.754 -0.865 RESID 342 (K): CB 33.051 33.051 31.991 1.060 RESID 342 (K): H 8.093 8.093 7.433 0.660 RESID 343 (Q): N 117.846 117.846 117.604 0.242 RESID 343 (Q): HA 4.414 4.414 4.224 0.190 RESID 343 (Q): C 176.382 176.382 175.499 0.883 RESID 343 (Q): CA 54.790 54.790 55.048 -0.258 RESID 343 (Q): CB 30.871 30.871 30.717 0.154 RESID 343 (Q): H 7.118 7.118 6.992 0.126 RESID 344 (L): N 124.170 124.170 120.120 4.050 RESID 344 (L): HA 4.940 4.940 4.730 0.210 RESID 344 (L): C 177.087 177.087 176.399 0.688 RESID 344 (L): CA 53.448 53.448 53.705 -0.257 RESID 344 (L): CB 44.172 44.172 43.150 1.022 RESID 344 (L): H 8.573 8.573 8.508 0.065 RESID 345 (M): N 120.275 120.275 120.294 -0.019 RESID 345 (M): HA 5.429 5.429 5.331 0.098 RESID 345 (M): C 177.566 177.566 176.110 1.456 RESID 345 (M): CA 53.526 53.526 54.512 -0.986 RESID 345 (M): CB 34.097 34.097 34.755 -0.658 RESID 345 (M): H 8.321 8.321 8.585 -0.264 RESID 346 (C): N 126.611 126.611 124.891 1.720 RESID 346 (C): HA 5.421 5.421 5.180 0.241 RESID 346 (C): C 177.686 177.686 175.755 1.931 RESID 346 (C): CA 60.042 60.042 57.526 2.516 RESID 346 (C): CB 32.495 32.495 29.539 2.956 RESID 346 (C): H 9.213 9.213 8.907 0.306 RESID 347 (D): N 130.710 130.710 127.731 2.979 RESID 347 (D): HA 4.553 4.553 4.642 -0.089 RESID 347 (D): C 175.499 175.499 177.269 -1.770 RESID 347 (D): CA 57.567 57.567 56.607 0.960 RESID 347 (D): CB 41.950 41.950 41.166 0.784 RESID 347 (D): H 9.136 9.136 8.879 0.257 RESID 348 (E): N 123.357 123.357 117.831 5.526 RESID 348 (E): HA 4.779 4.779 4.235 0.544 RESID 348 (E): C 176.674 176.674 177.424 -0.750 RESID 348 (E): CA 58.321 58.321 58.336 -0.015 RESID 348 (E): CB 30.806 30.806 30.335 0.471 RESID 348 (E): H 9.449 9.449 8.372 1.077 RESID 349 (C): N 118.590 118.590 112.887 5.703 RESID 349 (C): HA 4.754 4.754 4.743 0.011 RESID 349 (C): C 174.187 174.187 174.168 0.019 RESID 349 (C): CA 59.917 59.917 57.230 2.687 RESID 349 (C): CB 32.166 32.166 29.444 2.722 RESID 349 (C): H 8.471 8.471 7.727 0.744 RESID 350 (D): N 117.678 117.678 120.659 -2.981 RESID 350 (D): HA 4.550 4.550 4.366 0.184 RESID 350 (D): C 178.088 178.088 174.862 3.226 RESID 350 (D): CA 57.153 57.153 55.603 1.550 RESID 350 (D): CB 40.148 40.148 38.377 1.771 RESID 350 (D): H 7.822 7.822 8.956 -1.134 RESID 351 (M): N 118.193 118.193 116.008 2.185 RESID 351 (M): HA 4.507 4.507 4.878 -0.371 RESID 351 (M): C 172.894 172.894 175.178 -2.284 RESID 351 (M): CA 55.014 55.014 54.393 0.621 RESID 351 (M): CB 35.170 35.170 36.523 -1.353 RESID 351 (M): H 8.056 8.056 7.598 0.458 RESID 352 (A): N 123.951 123.951 122.276 1.675 RESID 352 (A): HA 5.389 5.389 5.397 -0.008 RESID 352 (A): C 177.089 177.089 176.739 0.350 RESID 352 (A): CA 50.330 50.330 50.555 -0.225 RESID 352 (A): CB 21.544 21.544 21.197 0.347 RESID 352 (A): H 8.621 8.621 8.316 0.305 RESID 353 (F): N 115.173 115.173 120.866 -5.693 RESID 353 (F): HA 5.188 5.188 4.814 0.374 RESID 353 (F): C 177.117 177.117 176.040 1.077 RESID 353 (F): CA 56.573 56.573 57.060 -0.487 RESID 353 (F): CB 43.407 43.407 41.947 1.460 RESID 353 (F): H 8.905 8.905 8.125 0.780 RESID 354 (H): N 122.566 122.566 125.512 -2.946 RESID 354 (H): HA 4.622 4.622 4.627 -0.005 RESID 354 (H): C 179.720 179.720 176.511 3.209 RESID 354 (H): CA 58.605 58.605 56.176 2.429 RESID 354 (H): CB 31.209 31.209 30.106 1.103 RESID 354 (H): H 9.239 9.239 8.841 0.398 RESID 355 (I): N 116.151 116.151 117.678 -1.527 RESID 355 (I): HA 3.875 3.875 3.690 0.185 RESID 355 (I): CA 65.438 65.438 64.626 0.812 RESID 355 (I): CB 36.392 36.392 37.336 -0.944 RESID 355 (I): H 8.717 8.717 8.503 0.214 RESID 356 (Y): N 111.152 111.152 114.268 -3.116 RESID 356 (Y): HA 4.786 4.786 4.630 0.156 RESID 356 (Y): CA 55.364 55.364 58.070 -2.706 RESID 356 (Y): CB 36.945 36.945 38.348 -1.403 RESID 356 (Y): H 6.118 6.118 8.127 -2.009 RESID 357 (C): N 122.301 122.301 118.029 4.272 RESID 357 (C): HA 4.502 4.502 3.518 0.984 RESID 357 (C): C 175.353 175.353 175.054 0.299 RESID 357 (C): CA 62.514 62.514 58.788 3.726 RESID 357 (C): CB 31.040 31.040 26.582 4.458 RESID 357 (C): H 7.545 7.545 7.499 0.046 RESID 358 (L): N 119.271 119.271 120.396 -1.125 RESID 358 (L): HA 4.018 4.018 4.071 -0.053 RESID 358 (L): C 176.536 176.536 177.193 -0.657 RESID 358 (L): CA 55.368 55.368 55.129 0.239 RESID 358 (L): CB 44.023 44.023 41.947 2.076 RESID 358 (L): H 6.384 6.384 7.237 -0.853 RESID 359 (D): N 117.469 117.469 119.703 -2.234 RESID 359 (D): HA 3.982 3.982 4.425 -0.443 RESID 359 (D): CA 50.504 50.504 56.297 -5.793 RESID 359 (D): CB 43.625 43.625 40.120 3.505 RESID 359 (D): H 8.137 8.137 8.539 -0.402 RESID 360 (P): HA 5.182 5.182 4.606 0.576 RESID 360 (P): CA 62.121 62.121 61.144 0.977 RESID 360 (P): CB 32.976 32.976 31.742 1.234 RESID 361 (P): HA 4.451 4.451 4.434 0.017 RESID 361 (P): C 175.947 175.947 176.484 -0.537 RESID 361 (P): CA 63.213 63.213 62.145 1.069 RESID 361 (P): CB 32.327 32.327 32.971 -0.644 RESID 362 (L): N 121.220 121.220 125.946 -4.726 RESID 362 (L): HA 4.704 4.704 4.077 0.627 RESID 362 (L): C 174.885 174.885 177.927 -3.042 RESID 362 (L): CA 53.712 53.712 56.406 -2.694 RESID 362 (L): CB 43.934 43.934 42.210 1.724 RESID 362 (L): H 7.735 7.735 8.441 -0.706 RESID 363 (S): N 113.569 113.569 113.064 0.505 RESID 363 (S): HA 4.420 4.420 4.096 0.324 RESID 363 (S): C 177.973 177.973 174.838 3.135 RESID 363 (S): CA 59.368 59.368 59.722 -0.354 RESID 363 (S): CB 65.128 65.128 62.760 2.368 RESID 363 (S): H 7.487 7.487 8.042 -0.555 RESID 364 (S): N 113.569 113.569 116.412 -2.843 RESID 364 (S): HA 4.420 4.420 4.508 -0.088 RESID 364 (S): C 173.611 173.611 173.875 -0.264 RESID 364 (S): CA 57.160 57.160 58.514 -1.354 RESID 364 (S): CB 65.128 65.128 63.835 1.293 RESID 364 (S): H 7.487 7.487 7.850 -0.363 RESID 365 (V): N 122.983 122.983 119.868 3.115 RESID 365 (V): HA 3.925 3.925 3.756 0.169 RESID 365 (V): CA 61.315 61.315 61.999 -0.684 RESID 365 (V): CB 32.277 32.277 31.369 0.908 RESID 365 (V): H 8.684 8.684 7.908 0.776 RESID 366 (P): HA 4.501 4.501 4.287 0.214 RESID 366 (P): C 175.100 175.100 176.575 -1.475 RESID 366 (P): CA 62.967 62.967 64.436 -1.469 RESID 366 (P): CB 32.474 32.474 31.845 0.629 RESID 367 (S): N 116.642 116.642 111.424 5.218 RESID 367 (S): HA 4.819 4.819 4.582 0.237 RESID 367 (S): C 174.431 174.431 174.907 -0.476 RESID 367 (S): CA 58.695 58.695 55.790 2.905 RESID 367 (S): CB 63.904 63.904 64.769 -0.866 RESID 367 (S): H 8.642 8.642 7.505 1.137 RESID 368 (E): N 121.189 121.189 123.025 -1.836 RESID 368 (E): HA 4.342 4.342 4.091 0.251 RESID 368 (E): C 177.588 177.588 176.535 1.053 RESID 368 (E): CA 56.764 56.764 58.705 -1.941 RESID 368 (E): CB 30.733 30.733 29.938 0.795 RESID 368 (E): H 8.051 8.051 8.878 -0.827 RESID 369 (D): N 120.177 120.177 113.811 6.366 RESID 369 (D): HA 4.319 4.319 4.619 -0.300 RESID 369 (D): C 176.928 176.928 174.869 2.059 RESID 369 (D): CA 55.851 55.851 54.723 1.128 RESID 369 (D): CB 42.124 42.124 42.096 0.028 RESID 369 (D): H 8.363 8.363 7.788 0.575 RESID 370 (E): N 117.951 117.951 121.920 -3.969 RESID 370 (E): HA 4.499 4.499 4.324 0.175 RESID 370 (E): C 174.983 174.983 174.780 0.203 RESID 370 (E): CA 55.632 55.632 56.282 -0.650 RESID 370 (E): CB 31.945 31.945 30.660 1.285 RESID 370 (E): H 7.908 7.908 7.994 -0.086 RESID 371 (W): N 125.695 125.695 126.774 -1.079 RESID 371 (W): HA 4.577 4.577 4.474 0.103 RESID 371 (W): C 171.894 171.894 172.774 -0.880 RESID 371 (W): CA 59.831 59.831 56.307 3.524 RESID 371 (W): CB 31.112 31.112 31.964 -0.852 RESID 371 (W): H 8.961 8.961 8.302 0.659 RESID 372 (Y): N 123.096 123.096 119.437 3.659 RESID 372 (Y): HA 4.315 4.315 4.626 -0.311 RESID 372 (Y): C 174.035 174.035 175.778 -1.743 RESID 372 (Y): CA 55.461 55.461 55.996 -0.535 RESID 372 (Y): CB 41.811 41.811 40.471 1.340 RESID 372 (Y): H 6.842 6.842 6.920 -0.078 RESID 373 (C): N 128.017 128.017 122.783 5.234 RESID 373 (C): HA 5.214 5.214 5.466 -0.252 RESID 373 (C): CA 57.567 57.567 56.723 0.844 RESID 373 (C): CB 30.928 30.928 27.936 2.992 RESID 373 (C): H 9.314 9.314 9.172 0.142 RESID 374 (P): HA 3.951 3.951 4.203 -0.252 RESID 374 (P): C 174.243 174.243 177.581 -3.338 RESID 374 (P): CA 65.563 65.563 65.516 0.047 RESID 374 (P): CB 32.386 32.386 31.895 0.491 RESID 375 (E): N 117.112 117.112 116.926 0.186 RESID 375 (E): HA 4.219 4.219 4.249 -0.030 RESID 375 (E): C 177.141 177.141 177.480 -0.339 RESID 375 (E): CA 58.273 58.273 58.230 0.043 RESID 375 (E): CB 30.855 30.855 29.490 1.365 RESID 375 (E): H 8.147 8.147 8.507 -0.360 RESID 376 (C): N 122.888 122.888 114.882 8.006 RESID 376 (C): HA 4.032 4.032 4.756 -0.724 RESID 376 (C): C 174.148 174.148 176.441 -2.293 RESID 376 (C): CA 62.569 62.569 58.343 4.226 RESID 376 (C): CB 31.290 31.290 27.637 3.653 RESID 376 (C): H 8.074 8.074 7.669 0.405 RESID 377 (R): N 117.953 117.953 121.703 -3.750 RESID 377 (R): HA 4.551 4.551 4.501 0.050 RESID 377 (R): C 175.244 175.244 176.843 -1.599 RESID 377 (R): CA 56.556 56.556 55.894 0.662 RESID 377 (R): CB 30.795 30.795 29.401 1.394 RESID 377 (R): H 7.835 7.835 8.083 -0.248 RESID 378 (N): N 120.113 120.113 116.828 3.285 RESID 378 (N): HA 4.878 4.878 4.678 0.200 RESID 378 (N): C 173.937 173.937 174.611 -0.674 RESID 378 (N): CA 53.317 53.317 52.874 0.443 RESID 378 (N): CB 39.591 39.591 38.304 1.287 RESID 378 (N): H 8.200 8.200 8.191 0.009 N HA C CA CB H RESID 314 (S): 4.780 -0.190 2.107 ----- -2.046 2.150 RESID 315 (C): 3.159 -0.311 1.592 -0.219 5.238 0.548 RESID 316 (K): 3.368 0.418 -0.273 0.143 -0.992 0.136 RESID 317 (H): 6.678 -0.380 -0.087 1.616 1.144 0.286 RESID 318 (C): -1.141 0.248 1.509 -1.420 4.849 -0.394 RESID 319 (K): 0.600 -0.137 -2.626 -1.431 -3.526 -0.279 RESID 320 (D): 1.594 -0.350 1.237 -0.980 -2.081 0.446 RESID 321 (D): -0.381 -0.097 -0.382 -0.170 -0.622 -0.317 RESID 322 (V): 2.248 ----- 0.872 -0.730 -0.732 -0.297 RESID 323 (N): 4.642 -0.021 0.906 1.033 1.124 0.651 RESID 324 (R): 0.094 0.352 -3.216 -1.768 1.662 -0.152 RESID 325 (L): 4.283 0.149 -0.624 0.644 0.218 0.330 RESID 326 (C): 0.643 -0.015 -1.622 1.336 8.442 0.007 RESID 327 (R): 5.142 0.549 -1.703 -2.137 0.086 -0.049 RESID 328 (V): 5.208 0.129 0.629 1.507 -0.287 1.344 RESID 329 (C): 0.288 0.648 -1.035 -1.565 6.095 -0.012 RESID 330 (A): 10.197 -0.055 -2.057 0.090 -2.310 -1.111 RESID 331 (C): 0.531 0.264 1.237 1.905 4.248 -1.403 RESID 332 (H): 4.015 0.724 -0.710 -5.537 0.101 0.637 RESID 333 (L): -0.583 1.035 -0.822 -0.004 1.555 1.268 RESID 334 (C): 6.592 0.393 1.446 1.415 2.335 0.368 RESID 335 (G): 5.449 ----- 0.417 0.491 ----- -0.086 RESID 336 (G): 4.122 ----- 0.061 -0.351 ----- 1.410 RESID 337 (R): 0.085 0.005 -1.717 -11.422 1.012 0.917 RESID 338 (Q): 3.372 -0.016 -1.589 -1.392 -0.929 1.260 RESID 339 (D): -1.734 -0.560 ----- 3.210 -0.737 0.687 RESID 340 (P): ----- 0.186 0.805 1.185 -0.167 ----- RESID 341 (D): -1.568 0.060 -0.368 -0.914 -0.217 0.492 RESID 342 (K): 2.791 0.278 -0.892 -0.865 1.060 0.660 RESID 343 (Q): 0.242 0.190 0.883 -0.258 0.154 0.126 RESID 344 (L): 4.050 0.210 0.688 -0.257 1.022 0.065 RESID 345 (M): -0.019 0.098 1.456 -0.986 -0.658 -0.264 RESID 346 (C): 1.720 0.241 1.931 2.516 2.956 0.306 RESID 347 (D): 2.979 -0.089 -1.770 0.960 0.784 0.257 RESID 348 (E): 5.526 0.544 -0.750 -0.015 0.471 1.077 RESID 349 (C): 5.703 0.011 0.019 2.687 2.722 0.744 RESID 350 (D): -2.981 0.184 3.226 1.550 1.771 -1.134 RESID 351 (M): 2.185 -0.371 -2.284 0.621 -1.353 0.458 RESID 352 (A): 1.675 -0.008 0.350 -0.225 0.347 0.305 RESID 353 (F): -5.693 0.374 1.077 -0.487 1.460 0.780 RESID 354 (H): -2.946 -0.005 3.209 2.429 1.103 0.398 RESID 355 (I): -1.527 0.185 ----- 0.812 -0.944 0.214 RESID 356 (Y): -3.116 0.156 ----- -2.706 -1.403 -2.009 RESID 357 (C): 4.272 0.984 0.299 3.726 4.458 0.046 RESID 358 (L): -1.125 -0.053 -0.657 0.239 2.076 -0.853 RESID 359 (D): -2.234 -0.443 ----- -5.793 3.505 -0.402 RESID 360 (P): ----- 0.576 ----- 0.977 1.234 ----- RESID 361 (P): ----- 0.017 -0.537 1.069 -0.644 ----- RESID 362 (L): -4.726 0.627 -3.042 -2.694 1.724 -0.706 RESID 363 (S): 0.505 0.324 3.135 -0.354 2.368 -0.555 RESID 364 (S): -2.843 -0.088 -0.264 -1.354 1.293 -0.363 RESID 365 (V): 3.115 0.169 ----- -0.684 0.908 0.776 RESID 366 (P): ----- 0.214 -1.475 -1.469 0.629 ----- RESID 367 (S): 5.218 0.237 -0.476 2.905 -0.866 1.137 RESID 368 (E): -1.836 0.251 1.053 -1.941 0.795 -0.827 RESID 369 (D): 6.366 -0.300 2.059 1.128 0.028 0.575 RESID 370 (E): -3.969 0.175 0.203 -0.650 1.285 -0.086 RESID 371 (W): -1.079 0.103 -0.880 3.524 -0.852 0.659 RESID 372 (Y): 3.659 -0.311 -1.743 -0.535 1.340 -0.078 RESID 373 (C): 5.234 -0.252 ----- 0.844 2.992 0.142 RESID 374 (P): ----- -0.252 -3.338 0.047 0.491 ----- RESID 375 (E): 0.186 -0.030 -0.339 0.043 1.365 -0.360 RESID 376 (C): 8.006 -0.724 -2.293 4.226 3.653 0.405 RESID 377 (R): -3.750 0.050 -1.599 0.662 1.394 -0.248 RESID 378 (N): 3.285 0.200 -0.674 0.443 1.287 0.009 DATA CS_STAT_INFO N RMS: 3.789 ppm Count: 61 Average Difference: -1.615 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 68 Average Difference: -0.116 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.568 ppm Count: 58 Average Difference: 0.163 +/- 1.573 ppm DATA CS_STAT_INFO CA RMS: 2.312 ppm Count: 65 Average Difference: 0.100 +/- 2.328 ppm DATA CS_STAT_INFO CB RMS: 2.309 ppm Count: 63 Average Difference: -1.007 +/- 2.094 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 61 Average Difference: -0.154 +/- 0.730 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 109.758 0.877 RESID 312 (G): CA 44.750 44.750 43.732 1.018 RESID 312 (G): H 7.807 7.807 8.559 -0.752 RESID 314 (S): N 120.932 120.932 113.575 7.357 RESID 314 (S): HA 4.419 4.419 4.590 -0.171 RESID 314 (S): C 175.758 175.758 173.230 2.528 RESID 314 (S): CB 63.883 63.883 65.404 -1.521 RESID 314 (S): H 10.352 10.352 7.679 2.673 RESID 315 (C): N 125.726 125.726 123.300 2.426 RESID 315 (C): HA 4.654 4.654 4.615 0.039 RESID 315 (C): C 176.726 176.726 175.303 1.423 RESID 315 (C): CA 58.228 58.228 58.911 -0.683 RESID 315 (C): CB 32.482 32.482 27.691 4.791 RESID 315 (C): H 9.204 9.204 8.833 0.371 RESID 316 (K): N 127.481 127.481 125.041 2.440 RESID 316 (K): HA 4.656 4.656 4.326 0.330 RESID 316 (K): C 177.105 177.105 177.496 -0.391 RESID 316 (K): CA 58.057 58.057 58.061 -0.004 RESID 316 (K): CB 32.344 32.344 33.061 -0.717 RESID 316 (K): H 8.945 8.945 8.755 0.190 RESID 317 (H): N 122.050 122.050 115.781 6.269 RESID 317 (H): HA 4.345 4.345 4.781 -0.436 RESID 317 (H): C 176.465 176.465 175.370 1.095 RESID 317 (H): CA 59.380 59.380 55.810 3.570 RESID 317 (H): CB 31.189 31.189 30.156 1.033 RESID 317 (H): H 8.891 8.891 8.447 0.444 RESID 318 (C): N 115.749 115.749 116.634 -0.885 RESID 318 (C): HA 4.807 4.807 4.803 0.004 RESID 318 (C): C 176.936 176.936 176.240 0.696 RESID 318 (C): CA 58.169 58.169 59.584 -1.415 RESID 318 (C): CB 31.785 31.785 27.506 4.279 RESID 318 (C): H 8.094 8.094 8.281 -0.187 RESID 319 (K): N 120.183 120.183 120.556 -0.373 RESID 319 (K): HA 3.868 3.868 3.978 -0.110 RESID 319 (K): C 174.533 174.533 177.209 -2.676 RESID 319 (K): CA 57.782 57.782 59.655 -1.873 RESID 319 (K): CB 28.852 28.852 32.128 -3.276 RESID 319 (K): H 7.884 7.884 8.296 -0.412 RESID 320 (D): N 117.957 117.957 116.470 1.487 RESID 320 (D): HA 4.191 4.191 4.499 -0.308 RESID 320 (D): C 178.069 178.069 176.171 1.898 RESID 320 (D): CA 54.638 54.638 56.088 -1.450 RESID 320 (D): CB 38.718 38.718 40.835 -2.117 RESID 320 (D): H 8.844 8.844 8.318 0.526 RESID 321 (D): N 119.171 119.171 119.178 -0.007 RESID 321 (D): HA 4.568 4.568 4.645 -0.077 RESID 321 (D): C 176.983 176.983 177.505 -0.522 RESID 321 (D): CA 53.959 53.959 53.691 0.268 RESID 321 (D): CB 41.291 41.291 41.783 -0.492 RESID 321 (D): H 7.226 7.226 7.529 -0.303 RESID 322 (V): N 122.636 122.636 127.843 -5.207 RESID 322 (V): C 176.983 176.983 175.840 1.143 RESID 322 (V): CA 63.794 63.794 64.440 -0.646 RESID 322 (V): CB 31.488 31.488 32.245 -0.757 RESID 322 (V): H 8.079 8.079 8.686 -0.607 RESID 323 (N): N 118.101 118.101 114.156 3.945 RESID 323 (N): HA 4.671 4.671 4.505 0.166 RESID 323 (N): C 175.688 175.688 175.094 0.594 RESID 323 (N): CA 53.924 53.924 54.271 -0.347 RESID 323 (N): CB 39.287 39.287 38.788 0.499 RESID 323 (N): H 8.498 8.498 7.941 0.557 RESID 324 (R): N 120.411 120.411 114.807 5.604 RESID 324 (R): HA 4.574 4.574 4.201 0.373 RESID 324 (R): C 173.002 173.002 174.634 -1.632 RESID 324 (R): CA 54.783 54.783 56.401 -1.618 RESID 324 (R): CB 32.661 32.661 27.722 4.939 RESID 324 (R): H 7.897 7.897 8.048 -0.151 RESID 325 (L): N 124.200 124.200 118.121 6.079 RESID 325 (L): HA 4.566 4.566 4.367 0.199 RESID 325 (L): C 177.550 177.550 177.161 0.389 RESID 325 (L): CA 55.233 55.233 54.176 1.057 RESID 325 (L): CB 42.700 42.700 43.214 -0.514 RESID 325 (L): H 8.418 8.418 7.557 0.861 RESID 326 (C): N 124.365 124.365 122.959 1.406 RESID 326 (C): HA 4.420 4.420 4.742 -0.322 RESID 326 (C): C 174.848 174.848 175.781 -0.933 RESID 326 (C): CA 60.598 60.598 57.944 2.655 RESID 326 (C): CB 32.893 32.893 24.736 8.157 RESID 326 (C): H 9.215 9.215 8.760 0.455 RESID 327 (R): N 127.129 127.129 121.745 5.384 RESID 327 (R): HA 4.791 4.791 4.124 0.667 RESID 327 (R): C 175.106 175.106 178.069 -2.963 RESID 327 (R): CA 56.547 56.547 59.451 -2.904 RESID 327 (R): CB 29.630 29.630 30.017 -0.387 RESID 327 (R): H 8.855 8.855 7.912 0.943 RESID 328 (V): N 123.248 123.248 118.081 5.167 RESID 328 (V): HA 4.114 4.114 3.887 0.227 RESID 328 (V): C 177.635 177.635 177.415 0.220 RESID 328 (V): CA 65.668 65.668 66.237 -0.569 RESID 328 (V): CB 32.453 32.453 31.792 0.661 RESID 328 (V): H 9.050 9.050 8.016 1.034 RESID 329 (C): N 117.849 117.849 114.247 3.602 RESID 329 (C): HA 4.916 4.916 4.279 0.637 RESID 329 (C): C 174.962 174.962 175.608 -0.646 RESID 329 (C): CA 58.384 58.384 59.045 -0.661 RESID 329 (C): CB 31.908 31.908 25.784 6.124 RESID 329 (C): H 8.320 8.320 8.412 -0.092 RESID 330 (A): N 130.848 130.848 121.498 9.350 RESID 330 (A): HA 4.605 4.605 4.648 -0.043 RESID 330 (A): C 174.152 174.152 175.783 -1.631 RESID 330 (A): CA 50.381 50.381 50.050 0.332 RESID 330 (A): CB 19.355 19.355 21.388 -2.033 RESID 330 (A): H 7.037 7.037 8.029 -0.992 RESID 331 (C): N 118.828 118.828 119.346 -0.518 RESID 331 (C): HA 4.685 4.685 4.285 0.400 RESID 331 (C): C 178.081 178.081 176.065 2.016 RESID 331 (C): CA 60.137 60.137 58.455 1.682 RESID 331 (C): CB 30.399 30.399 25.166 5.233 RESID 331 (C): H 7.123 7.123 8.367 -1.244 RESID 332 (H): N 127.771 127.771 128.209 -0.438 RESID 332 (H): HA 4.975 4.975 4.482 0.493 RESID 332 (H): C 174.344 174.344 174.118 0.226 RESID 332 (H): CA 52.809 52.809 58.039 -5.230 RESID 332 (H): CB 29.382 29.382 28.064 1.318 RESID 332 (H): H 9.637 9.637 9.141 0.496 RESID 333 (L): N 118.473 118.473 124.550 -6.077 RESID 333 (L): HA 4.561 4.561 4.176 0.385 RESID 333 (L): C 176.573 176.573 176.570 0.003 RESID 333 (L): CA 56.224 56.224 56.420 -0.196 RESID 333 (L): CB 43.247 43.247 42.688 0.559 RESID 333 (L): H 8.758 8.758 8.227 0.531 RESID 334 (C): N 118.788 118.788 118.434 0.354 RESID 334 (C): HA 5.054 5.054 4.537 0.517 RESID 334 (C): C 176.956 176.956 176.266 0.690 RESID 334 (C): CA 59.022 59.022 59.238 -0.216 RESID 334 (C): CB 32.409 32.409 28.160 4.249 RESID 334 (C): H 8.342 8.342 8.238 0.104 RESID 335 (G): N 116.131 116.131 108.223 7.908 RESID 335 (G): C 175.028 175.028 173.532 1.496 RESID 335 (G): CA 45.784 45.784 45.286 0.498 RESID 335 (G): H 8.567 8.567 8.052 0.515 RESID 336 (G): N 111.667 111.667 107.437 4.230 RESID 336 (G): C 174.381 174.381 172.715 1.666 RESID 336 (G): CA 45.024 45.024 45.275 -0.251 RESID 336 (G): H 9.545 9.545 7.420 2.125 RESID 337 (R): N 119.315 119.315 117.928 1.387 RESID 337 (R): HA 4.013 4.013 4.060 -0.047 RESID 337 (R): C 175.474 175.474 174.509 0.965 RESID 337 (R): CA 47.132 47.132 56.992 -9.860 RESID 337 (R): CB 31.363 31.363 28.844 2.519 RESID 337 (R): H 8.787 8.787 8.416 0.371 RESID 338 (Q): N 120.922 120.922 114.845 6.077 RESID 338 (Q): HA 4.334 4.334 4.681 -0.347 RESID 338 (Q): C 174.538 174.538 173.967 0.571 RESID 338 (Q): CA 55.736 55.736 54.739 0.997 RESID 338 (Q): CB 28.343 28.343 30.945 -2.602 RESID 338 (Q): H 9.456 9.456 7.816 1.640 RESID 339 (D): N 117.192 117.192 119.941 -2.749 RESID 339 (D): HA 4.590 4.590 5.003 -0.413 RESID 339 (D): CA 55.308 55.308 51.731 3.577 RESID 339 (D): CB 41.546 41.546 42.089 -0.543 RESID 339 (D): H 9.556 9.556 8.986 0.570 RESID 340 (P): HA 4.417 4.417 4.256 0.161 RESID 340 (P): C 177.904 177.904 177.618 0.286 RESID 340 (P): CA 65.790 65.790 64.471 1.319 RESID 340 (P): CB 31.831 31.831 31.928 -0.097 RESID 341 (D): N 114.799 114.799 116.915 -2.116 RESID 341 (D): HA 4.465 4.465 4.395 0.070 RESID 341 (D): C 176.563 176.563 177.155 -0.592 RESID 341 (D): CA 55.014 55.014 56.300 -1.286 RESID 341 (D): CB 39.451 39.451 39.679 -0.228 RESID 341 (D): H 9.060 9.060 8.657 0.403 RESID 342 (K): N 119.936 119.936 117.192 2.744 RESID 342 (K): HA 4.444 4.444 4.396 0.048 RESID 342 (K): C 175.011 175.011 175.405 -0.394 RESID 342 (K): CA 54.889 54.889 55.619 -0.730 RESID 342 (K): CB 33.051 33.051 32.555 0.496 RESID 342 (K): H 8.093 8.093 7.597 0.496 RESID 343 (Q): N 117.846 117.846 117.713 0.133 RESID 343 (Q): HA 4.414 4.414 4.374 0.040 RESID 343 (Q): C 176.382 176.382 174.941 1.441 RESID 343 (Q): CA 54.790 54.790 54.895 -0.105 RESID 343 (Q): CB 30.871 30.871 30.851 0.020 RESID 343 (Q): H 7.118 7.118 7.179 -0.061 RESID 344 (L): N 124.170 124.170 119.401 4.769 RESID 344 (L): HA 4.940 4.940 4.734 0.206 RESID 344 (L): C 177.087 177.087 176.522 0.565 RESID 344 (L): CA 53.448 53.448 53.648 -0.200 RESID 344 (L): CB 44.172 44.172 43.091 1.081 RESID 344 (L): H 8.573 8.573 8.372 0.201 RESID 345 (M): N 120.275 120.275 120.376 -0.101 RESID 345 (M): HA 5.429 5.429 5.113 0.316 RESID 345 (M): C 177.566 177.566 176.214 1.352 RESID 345 (M): CA 53.526 53.526 54.045 -0.519 RESID 345 (M): CB 34.097 34.097 34.471 -0.374 RESID 345 (M): H 8.321 8.321 8.339 -0.018 RESID 346 (C): N 126.611 126.611 124.253 2.358 RESID 346 (C): HA 5.421 5.421 4.987 0.434 RESID 346 (C): C 177.686 177.686 176.115 1.571 RESID 346 (C): CA 60.042 60.042 58.002 2.040 RESID 346 (C): CB 32.495 32.495 29.352 3.143 RESID 346 (C): H 9.213 9.213 8.733 0.480 RESID 347 (D): N 130.710 130.710 127.240 3.470 RESID 347 (D): HA 4.553 4.553 4.513 0.040 RESID 347 (D): C 175.499 175.499 177.456 -1.957 RESID 347 (D): CA 57.567 57.567 56.636 0.931 RESID 347 (D): CB 41.950 41.950 40.919 1.031 RESID 347 (D): H 9.136 9.136 8.643 0.493 RESID 348 (E): N 123.357 123.357 117.870 5.487 RESID 348 (E): HA 4.779 4.779 4.261 0.518 RESID 348 (E): C 176.674 176.674 177.656 -0.982 RESID 348 (E): CA 58.321 58.321 58.400 -0.079 RESID 348 (E): CB 30.806 30.806 30.692 0.115 RESID 348 (E): H 9.449 9.449 8.161 1.288 RESID 349 (C): N 118.590 118.590 115.105 3.485 RESID 349 (C): HA 4.754 4.754 4.796 -0.042 RESID 349 (C): C 174.187 174.187 174.185 0.002 RESID 349 (C): CA 59.917 59.917 58.443 1.474 RESID 349 (C): CB 32.166 32.166 29.250 2.916 RESID 349 (C): H 8.471 8.471 7.858 0.613 RESID 350 (D): N 117.678 117.678 118.548 -0.870 RESID 350 (D): HA 4.550 4.550 4.342 0.208 RESID 350 (D): C 178.088 178.088 174.524 3.564 RESID 350 (D): CA 57.153 57.153 55.556 1.597 RESID 350 (D): CB 40.148 40.148 38.489 1.659 RESID 350 (D): H 7.822 7.822 8.850 -1.028 RESID 351 (M): N 118.193 118.193 117.526 0.667 RESID 351 (M): HA 4.507 4.507 4.807 -0.300 RESID 351 (M): C 172.894 172.894 174.721 -1.827 RESID 351 (M): CA 55.014 55.014 54.716 0.298 RESID 351 (M): CB 35.170 35.170 36.745 -1.575 RESID 351 (M): H 8.056 8.056 8.173 -0.117 RESID 352 (A): N 123.951 123.951 123.750 0.201 RESID 352 (A): HA 5.389 5.389 5.369 0.020 RESID 352 (A): C 177.089 177.089 176.675 0.414 RESID 352 (A): CA 50.330 50.330 50.706 -0.376 RESID 352 (A): CB 21.544 21.544 20.592 0.952 RESID 352 (A): H 8.621 8.621 8.383 0.238 RESID 353 (F): N 115.173 115.173 121.980 -6.807 RESID 353 (F): HA 5.188 5.188 4.802 0.386 RESID 353 (F): C 177.117 177.117 175.731 1.386 RESID 353 (F): CA 56.573 56.573 56.258 0.315 RESID 353 (F): CB 43.407 43.407 42.200 1.207 RESID 353 (F): H 8.905 8.905 8.026 0.879 RESID 354 (H): N 122.566 122.566 120.641 1.925 RESID 354 (H): HA 4.622 4.622 4.523 0.099 RESID 354 (H): C 179.720 179.720 176.815 2.905 RESID 354 (H): CA 58.605 58.605 56.141 2.464 RESID 354 (H): CB 31.209 31.209 28.606 2.603 RESID 354 (H): H 9.239 9.239 7.518 1.721 RESID 355 (I): N 116.151 116.151 118.691 -2.540 RESID 355 (I): HA 3.875 3.875 3.728 0.147 RESID 355 (I): CA 65.438 65.438 65.023 0.415 RESID 355 (I): CB 36.392 36.392 37.462 -1.071 RESID 355 (I): H 8.717 8.717 8.330 0.387 RESID 356 (Y): N 111.152 111.152 114.837 -3.685 RESID 356 (Y): HA 4.786 4.786 4.627 0.159 RESID 356 (Y): CA 55.364 55.364 58.594 -3.230 RESID 356 (Y): CB 36.945 36.945 39.107 -2.162 RESID 356 (Y): H 6.118 6.118 8.029 -1.911 RESID 357 (C): N 122.301 122.301 117.917 4.384 RESID 357 (C): HA 4.502 4.502 4.294 0.208 RESID 357 (C): C 175.353 175.353 175.121 0.232 RESID 357 (C): CA 62.514 62.514 58.335 4.179 RESID 357 (C): CB 31.040 31.040 27.544 3.497 RESID 357 (C): H 7.545 7.545 7.773 -0.228 RESID 358 (L): N 119.271 119.271 119.360 -0.089 RESID 358 (L): HA 4.018 4.018 4.405 -0.387 RESID 358 (L): C 176.536 176.536 177.108 -0.572 RESID 358 (L): CA 55.368 55.368 54.925 0.443 RESID 358 (L): CB 44.023 44.023 41.816 2.207 RESID 358 (L): H 6.384 6.384 7.810 -1.426 RESID 359 (D): N 117.469 117.469 118.771 -1.302 RESID 359 (D): HA 3.982 3.982 4.435 -0.453 RESID 359 (D): CA 50.504 50.504 56.475 -5.971 RESID 359 (D): CB 43.625 43.625 39.147 4.478 RESID 359 (D): H 8.137 8.137 8.544 -0.407 RESID 360 (P): HA 5.182 5.182 4.583 0.599 RESID 360 (P): CA 62.121 62.121 61.718 0.403 RESID 360 (P): CB 32.976 32.976 31.150 1.826 RESID 361 (P): HA 4.451 4.451 4.369 0.082 RESID 361 (P): C 175.947 175.947 176.262 -0.315 RESID 361 (P): CA 63.213 63.213 62.331 0.882 RESID 361 (P): CB 32.327 32.327 31.081 1.246 RESID 362 (L): N 121.220 121.220 125.153 -3.933 RESID 362 (L): HA 4.704 4.704 3.999 0.705 RESID 362 (L): C 174.885 174.885 177.213 -2.328 RESID 362 (L): CA 53.712 53.712 56.818 -3.106 RESID 362 (L): CB 43.934 43.934 42.468 1.466 RESID 362 (L): H 7.735 7.735 8.037 -0.302 RESID 363 (S): N 113.569 113.569 110.754 2.815 RESID 363 (S): HA 4.420 4.420 4.071 0.349 RESID 363 (S): C 177.973 177.973 174.486 3.487 RESID 363 (S): CA 59.368 59.368 59.590 -0.222 RESID 363 (S): CB 65.128 65.128 62.522 2.606 RESID 363 (S): H 7.487 7.487 7.952 -0.465 RESID 364 (S): N 113.569 113.569 114.738 -1.169 RESID 364 (S): HA 4.420 4.420 4.340 0.080 RESID 364 (S): C 173.611 173.611 174.018 -0.407 RESID 364 (S): CA 57.160 57.160 58.997 -1.837 RESID 364 (S): CB 65.128 65.128 63.483 1.645 RESID 364 (S): H 7.487 7.487 8.019 -0.532 RESID 365 (V): N 122.983 122.983 118.611 4.372 RESID 365 (V): HA 3.925 3.925 3.752 0.173 RESID 365 (V): CA 61.315 61.315 62.204 -0.889 RESID 365 (V): CB 32.277 32.277 31.193 1.084 RESID 365 (V): H 8.684 8.684 7.929 0.755 RESID 366 (P): HA 4.501 4.501 4.321 0.180 RESID 366 (P): C 175.100 175.100 176.644 -1.544 RESID 366 (P): CA 62.967 62.967 64.351 -1.384 RESID 366 (P): CB 32.474 32.474 32.014 0.460 RESID 367 (S): N 116.642 116.642 111.596 5.046 RESID 367 (S): HA 4.819 4.819 4.709 0.110 RESID 367 (S): C 174.431 174.431 175.044 -0.613 RESID 367 (S): CA 58.695 58.695 55.680 3.015 RESID 367 (S): CB 63.904 63.904 66.225 -2.321 RESID 367 (S): H 8.642 8.642 7.562 1.080 RESID 368 (E): N 121.189 121.189 119.794 1.395 RESID 368 (E): HA 4.342 4.342 4.093 0.249 RESID 368 (E): C 177.588 177.588 176.331 1.257 RESID 368 (E): CA 56.764 56.764 58.721 -1.957 RESID 368 (E): CB 30.733 30.733 29.813 0.920 RESID 368 (E): H 8.051 8.051 8.892 -0.841 RESID 369 (D): N 120.177 120.177 114.313 5.864 RESID 369 (D): HA 4.319 4.319 4.571 -0.252 RESID 369 (D): C 176.928 176.928 175.016 1.912 RESID 369 (D): CA 55.851 55.851 54.443 1.409 RESID 369 (D): CB 42.124 42.124 41.450 0.674 RESID 369 (D): H 8.363 8.363 7.898 0.465 RESID 370 (E): N 117.951 117.951 120.802 -2.851 RESID 370 (E): HA 4.499 4.499 4.319 0.180 RESID 370 (E): C 174.983 174.983 174.642 0.341 RESID 370 (E): CA 55.632 55.632 55.946 -0.314 RESID 370 (E): CB 31.945 31.945 30.618 1.327 RESID 370 (E): H 7.908 7.908 8.069 -0.161 RESID 371 (W): N 125.695 125.695 126.603 -0.908 RESID 371 (W): HA 4.577 4.577 4.631 -0.054 RESID 371 (W): C 171.894 171.894 173.534 -1.640 RESID 371 (W): CA 59.831 59.831 55.984 3.847 RESID 371 (W): CB 31.112 31.112 32.927 -1.815 RESID 371 (W): H 8.961 8.961 8.247 0.714 RESID 372 (Y): N 123.096 123.096 120.357 2.739 RESID 372 (Y): HA 4.315 4.315 4.417 -0.102 RESID 372 (Y): C 174.035 174.035 175.270 -1.235 RESID 372 (Y): CA 55.461 55.461 56.714 -1.253 RESID 372 (Y): CB 41.811 41.811 41.113 0.698 RESID 372 (Y): H 6.842 6.842 7.111 -0.269 RESID 373 (C): N 128.017 128.017 123.236 4.781 RESID 373 (C): HA 5.214 5.214 4.870 0.344 RESID 373 (C): CA 57.567 57.567 56.941 0.626 RESID 373 (C): CB 30.928 30.928 27.463 3.465 RESID 373 (C): H 9.314 9.314 8.660 0.654 RESID 374 (P): HA 3.951 3.951 4.068 -0.117 RESID 374 (P): C 174.243 174.243 178.779 -4.536 RESID 374 (P): CA 65.563 65.563 65.636 -0.073 RESID 374 (P): CB 32.386 32.386 32.080 0.307 RESID 375 (E): N 117.112 117.112 117.191 -0.079 RESID 375 (E): HA 4.219 4.219 4.213 0.006 RESID 375 (E): C 177.141 177.141 177.312 -0.171 RESID 375 (E): CA 58.273 58.273 58.517 -0.243 RESID 375 (E): CB 30.855 30.855 29.910 0.945 RESID 375 (E): H 8.147 8.147 8.855 -0.708 RESID 376 (C): N 122.888 122.888 114.576 8.312 RESID 376 (C): HA 4.032 4.032 4.689 -0.657 RESID 376 (C): C 174.148 174.148 176.127 -1.979 RESID 376 (C): CA 62.569 62.569 57.836 4.733 RESID 376 (C): CB 31.290 31.290 26.791 4.499 RESID 376 (C): H 8.074 8.074 7.692 0.382 RESID 377 (R): N 117.953 117.953 123.225 -5.272 RESID 377 (R): HA 4.551 4.551 3.934 0.617 RESID 377 (R): C 175.244 175.244 175.922 -0.678 RESID 377 (R): CA 56.556 56.556 57.048 -0.492 RESID 377 (R): CB 30.795 30.795 29.938 0.857 RESID 377 (R): H 7.835 7.835 8.115 -0.280 RESID 378 (N): N 120.113 120.113 116.201 3.912 RESID 378 (N): HA 4.878 4.878 4.387 0.491 RESID 378 (N): C 173.937 173.937 174.655 -0.718 RESID 378 (N): CA 53.317 53.317 54.148 -0.831 RESID 378 (N): CB 39.591 39.591 37.368 2.223 RESID 378 (N): H 8.200 8.200 8.236 -0.036 N HA C CA CB H RESID 314 (S): 7.357 -0.171 2.528 ----- -1.521 2.673 RESID 315 (C): 2.426 0.039 1.423 -0.683 4.791 0.371 RESID 316 (K): 2.440 0.330 -0.391 -0.004 -0.717 0.190 RESID 317 (H): 6.269 -0.436 1.095 3.570 1.033 0.444 RESID 318 (C): -0.885 0.004 0.696 -1.415 4.279 -0.187 RESID 319 (K): -0.373 -0.110 -2.676 -1.873 -3.276 -0.412 RESID 320 (D): 1.487 -0.308 1.898 -1.450 -2.117 0.526 RESID 321 (D): -0.007 -0.077 -0.522 0.268 -0.492 -0.303 RESID 322 (V): -5.207 ----- 1.143 -0.646 -0.757 -0.607 RESID 323 (N): 3.945 0.166 0.594 -0.347 0.499 0.557 RESID 324 (R): 5.604 0.373 -1.632 -1.618 4.939 -0.151 RESID 325 (L): 6.079 0.199 0.389 1.057 -0.514 0.861 RESID 326 (C): 1.406 -0.322 -0.933 2.655 8.157 0.455 RESID 327 (R): 5.384 0.667 -2.963 -2.904 -0.387 0.943 RESID 328 (V): 5.167 0.227 0.220 -0.569 0.661 1.034 RESID 329 (C): 3.602 0.637 -0.646 -0.661 6.124 -0.092 RESID 330 (A): 9.350 -0.043 -1.631 0.332 -2.033 -0.992 RESID 331 (C): -0.518 0.400 2.016 1.682 5.233 -1.244 RESID 332 (H): -0.438 0.493 0.226 -5.230 1.318 0.496 RESID 333 (L): -6.077 0.385 0.003 -0.196 0.559 0.531 RESID 334 (C): 0.354 0.517 0.690 -0.216 4.249 0.104 RESID 335 (G): 7.908 ----- 1.496 0.498 ----- 0.515 RESID 336 (G): 4.230 ----- 1.666 -0.251 ----- 2.125 RESID 337 (R): 1.387 -0.047 0.965 -9.860 2.519 0.371 RESID 338 (Q): 6.077 -0.347 0.571 0.997 -2.602 1.640 RESID 339 (D): -2.749 -0.413 ----- 3.577 -0.543 0.570 RESID 340 (P): ----- 0.161 0.286 1.319 -0.097 ----- RESID 341 (D): -2.116 0.070 -0.592 -1.286 -0.228 0.403 RESID 342 (K): 2.744 0.048 -0.394 -0.730 0.496 0.496 RESID 343 (Q): 0.133 0.040 1.441 -0.105 0.020 -0.061 RESID 344 (L): 4.769 0.206 0.565 -0.200 1.081 0.201 RESID 345 (M): -0.101 0.316 1.352 -0.519 -0.374 -0.018 RESID 346 (C): 2.358 0.434 1.571 2.040 3.143 0.480 RESID 347 (D): 3.470 0.040 -1.957 0.931 1.031 0.493 RESID 348 (E): 5.487 0.518 -0.982 -0.079 0.115 1.288 RESID 349 (C): 3.485 -0.042 0.002 1.474 2.916 0.613 RESID 350 (D): -0.870 0.208 3.564 1.597 1.659 -1.028 RESID 351 (M): 0.667 -0.300 -1.827 0.298 -1.575 -0.117 RESID 352 (A): 0.201 0.020 0.414 -0.376 0.952 0.238 RESID 353 (F): -6.807 0.386 1.386 0.315 1.207 0.879 RESID 354 (H): 1.925 0.099 2.905 2.464 2.603 1.721 RESID 355 (I): -2.540 0.147 ----- 0.415 -1.071 0.387 RESID 356 (Y): -3.685 0.159 ----- -3.230 -2.162 -1.911 RESID 357 (C): 4.384 0.208 0.232 4.179 3.497 -0.228 RESID 358 (L): -0.089 -0.387 -0.572 0.443 2.207 -1.426 RESID 359 (D): -1.302 -0.453 ----- -5.971 4.478 -0.407 RESID 360 (P): ----- 0.599 ----- 0.403 1.826 ----- RESID 361 (P): ----- 0.082 -0.315 0.882 1.246 ----- RESID 362 (L): -3.933 0.705 -2.328 -3.106 1.466 -0.302 RESID 363 (S): 2.815 0.349 3.487 -0.222 2.606 -0.465 RESID 364 (S): -1.169 0.080 -0.407 -1.837 1.645 -0.532 RESID 365 (V): 4.372 0.173 ----- -0.889 1.084 0.755 RESID 366 (P): ----- 0.180 -1.544 -1.384 0.460 ----- RESID 367 (S): 5.046 0.110 -0.613 3.015 -2.321 1.080 RESID 368 (E): 1.395 0.249 1.257 -1.957 0.920 -0.841 RESID 369 (D): 5.864 -0.252 1.912 1.409 0.674 0.465 RESID 370 (E): -2.851 0.180 0.341 -0.314 1.327 -0.161 RESID 371 (W): -0.908 -0.054 -1.640 3.847 -1.815 0.714 RESID 372 (Y): 2.739 -0.102 -1.235 -1.253 0.698 -0.269 RESID 373 (C): 4.781 0.344 ----- 0.626 3.465 0.654 RESID 374 (P): ----- -0.117 -4.536 -0.073 0.307 ----- RESID 375 (E): -0.079 0.006 -0.171 -0.243 0.945 -0.708 RESID 376 (C): 8.312 -0.657 -1.979 4.733 4.499 0.382 RESID 377 (R): -5.272 0.617 -0.678 -0.492 0.857 -0.280 RESID 378 (N): 3.912 0.491 -0.718 -0.831 2.223 -0.036 DATA CS_STAT_INFO N RMS: 4.022 ppm Count: 61 Average Difference: -1.676 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 68 Average Difference: -0.100 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 58 Average Difference: -0.077 +/- 1.588 ppm DATA CS_STAT_INFO CA RMS: 2.288 ppm Count: 65 Average Difference: 0.107 +/- 2.303 ppm DATA CS_STAT_INFO CB RMS: 2.530 ppm Count: 63 Average Difference: -1.133 +/- 2.280 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 61 Average Difference: -0.199 +/- 0.814 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.689 -2.054 RESID 312 (G): CA 44.750 44.750 44.319 0.431 RESID 312 (G): H 7.807 7.807 7.996 -0.189 RESID 314 (S): N 120.932 120.932 116.203 4.729 RESID 314 (S): HA 4.419 4.419 4.294 0.125 RESID 314 (S): C 175.758 175.758 174.147 1.611 RESID 314 (S): CB 63.883 63.883 63.296 0.587 RESID 314 (S): H 10.352 10.352 8.381 1.971 RESID 315 (C): N 125.726 125.726 120.920 4.806 RESID 315 (C): HA 4.654 4.654 4.686 -0.032 RESID 315 (C): C 176.726 176.726 174.755 1.971 RESID 315 (C): CA 58.228 58.228 58.136 0.092 RESID 315 (C): CB 32.482 32.482 28.624 3.858 RESID 315 (C): H 9.204 9.204 7.836 1.368 RESID 316 (K): N 127.481 127.481 125.520 1.961 RESID 316 (K): HA 4.656 4.656 4.388 0.268 RESID 316 (K): C 177.105 177.105 177.625 -0.520 RESID 316 (K): CA 58.057 58.057 58.086 -0.029 RESID 316 (K): CB 32.344 32.344 33.459 -1.115 RESID 316 (K): H 8.945 8.945 8.654 0.291 RESID 317 (H): N 122.050 122.050 118.166 3.884 RESID 317 (H): HA 4.345 4.345 4.773 -0.428 RESID 317 (H): C 176.465 176.465 176.336 0.129 RESID 317 (H): CA 59.380 59.380 58.237 1.143 RESID 317 (H): CB 31.189 31.189 31.148 0.041 RESID 317 (H): H 8.891 8.891 8.425 0.466 RESID 318 (C): N 115.749 115.749 118.248 -2.499 RESID 318 (C): HA 4.807 4.807 4.396 0.411 RESID 318 (C): C 176.936 176.936 176.159 0.777 RESID 318 (C): CA 58.169 58.169 60.782 -2.613 RESID 318 (C): CB 31.785 31.785 26.329 5.456 RESID 318 (C): H 8.094 8.094 8.702 -0.608 RESID 319 (K): N 120.183 120.183 119.140 1.043 RESID 319 (K): HA 3.868 3.868 3.999 -0.131 RESID 319 (K): C 174.533 174.533 177.003 -2.470 RESID 319 (K): CA 57.782 57.782 59.161 -1.379 RESID 319 (K): CB 28.852 28.852 32.295 -3.443 RESID 319 (K): H 7.884 7.884 8.277 -0.393 RESID 320 (D): N 117.957 117.957 116.420 1.537 RESID 320 (D): HA 4.191 4.191 4.515 -0.324 RESID 320 (D): C 178.069 178.069 176.816 1.253 RESID 320 (D): CA 54.638 54.638 55.649 -1.011 RESID 320 (D): CB 38.718 38.718 40.828 -2.110 RESID 320 (D): H 8.844 8.844 8.399 0.445 RESID 321 (D): N 119.171 119.171 118.547 0.624 RESID 321 (D): HA 4.568 4.568 4.759 -0.191 RESID 321 (D): C 176.983 176.983 177.043 -0.060 RESID 321 (D): CA 53.959 53.959 52.654 1.304 RESID 321 (D): CB 41.291 41.291 42.633 -1.342 RESID 321 (D): H 7.226 7.226 7.342 -0.116 RESID 322 (V): N 122.636 122.636 118.943 3.693 RESID 322 (V): C 176.983 176.983 175.294 1.689 RESID 322 (V): CA 63.794 63.794 64.993 -1.199 RESID 322 (V): CB 31.488 31.488 31.997 -0.509 RESID 322 (V): H 8.079 8.079 8.545 -0.466 RESID 323 (N): N 118.101 118.101 113.989 4.112 RESID 323 (N): HA 4.671 4.671 4.595 0.076 RESID 323 (N): C 175.688 175.688 174.226 1.462 RESID 323 (N): CA 53.924 53.924 53.084 0.840 RESID 323 (N): CB 39.287 39.287 38.111 1.176 RESID 323 (N): H 8.498 8.498 8.409 0.089 RESID 324 (R): N 120.411 120.411 119.507 0.904 RESID 324 (R): HA 4.574 4.574 4.041 0.533 RESID 324 (R): C 173.002 173.002 175.020 -2.018 RESID 324 (R): CA 54.783 54.783 57.410 -2.627 RESID 324 (R): CB 32.661 32.661 29.773 2.889 RESID 324 (R): H 7.897 7.897 8.153 -0.256 RESID 325 (L): N 124.200 124.200 118.630 5.570 RESID 325 (L): HA 4.566 4.566 4.485 0.081 RESID 325 (L): C 177.550 177.550 178.080 -0.530 RESID 325 (L): CA 55.233 55.233 54.174 1.059 RESID 325 (L): CB 42.700 42.700 43.157 -0.458 RESID 325 (L): H 8.418 8.418 7.997 0.421 RESID 326 (C): N 124.365 124.365 124.054 0.311 RESID 326 (C): HA 4.420 4.420 4.761 -0.341 RESID 326 (C): C 174.848 174.848 176.198 -1.350 RESID 326 (C): CA 60.598 60.598 59.052 1.546 RESID 326 (C): CB 32.893 32.893 24.677 8.216 RESID 326 (C): H 9.215 9.215 8.968 0.247 RESID 327 (R): N 127.129 127.129 122.635 4.494 RESID 327 (R): HA 4.791 4.791 4.096 0.695 RESID 327 (R): C 175.106 175.106 177.172 -2.066 RESID 327 (R): CA 56.547 56.547 59.752 -3.205 RESID 327 (R): CB 29.630 29.630 30.021 -0.391 RESID 327 (R): H 8.855 8.855 8.329 0.526 RESID 328 (V): N 123.248 123.248 116.717 6.531 RESID 328 (V): HA 4.114 4.114 3.797 0.317 RESID 328 (V): C 177.635 177.635 177.194 0.441 RESID 328 (V): CA 65.668 65.668 66.028 -0.360 RESID 328 (V): CB 32.453 32.453 32.117 0.336 RESID 328 (V): H 9.050 9.050 8.182 0.868 RESID 329 (C): N 117.849 117.849 115.239 2.610 RESID 329 (C): HA 4.916 4.916 4.319 0.597 RESID 329 (C): C 174.962 174.962 175.684 -0.722 RESID 329 (C): CA 58.384 58.384 59.210 -0.826 RESID 329 (C): CB 31.908 31.908 26.069 5.839 RESID 329 (C): H 8.320 8.320 8.295 0.025 RESID 330 (A): N 130.848 130.848 121.576 9.272 RESID 330 (A): HA 4.605 4.605 4.604 0.001 RESID 330 (A): C 174.152 174.152 175.881 -1.729 RESID 330 (A): CA 50.381 50.381 50.477 -0.097 RESID 330 (A): CB 19.355 19.355 21.341 -1.986 RESID 330 (A): H 7.037 7.037 8.246 -1.209 RESID 331 (C): N 118.828 118.828 117.149 1.679 RESID 331 (C): HA 4.685 4.685 4.468 0.217 RESID 331 (C): C 178.081 178.081 176.211 1.870 RESID 331 (C): CA 60.137 60.137 58.793 1.344 RESID 331 (C): CB 30.399 30.399 26.061 4.338 RESID 331 (C): H 7.123 7.123 8.524 -1.401 RESID 332 (H): N 127.771 127.771 125.876 1.895 RESID 332 (H): HA 4.975 4.975 4.600 0.375 RESID 332 (H): C 174.344 174.344 174.062 0.282 RESID 332 (H): CA 52.809 52.809 57.360 -4.551 RESID 332 (H): CB 29.382 29.382 28.106 1.276 RESID 332 (H): H 9.637 9.637 9.001 0.636 RESID 333 (L): N 118.473 118.473 125.026 -6.553 RESID 333 (L): HA 4.561 4.561 4.138 0.423 RESID 333 (L): C 176.573 176.573 176.112 0.461 RESID 333 (L): CA 56.224 56.224 56.235 -0.011 RESID 333 (L): CB 43.247 43.247 42.409 0.838 RESID 333 (L): H 8.758 8.758 8.013 0.745 RESID 334 (C): N 118.788 118.788 117.481 1.307 RESID 334 (C): HA 5.054 5.054 4.841 0.213 RESID 334 (C): C 176.956 176.956 176.236 0.720 RESID 334 (C): CA 59.022 59.022 58.530 0.492 RESID 334 (C): CB 32.409 32.409 29.813 2.596 RESID 334 (C): H 8.342 8.342 8.084 0.258 RESID 335 (G): N 116.131 116.131 110.493 5.638 RESID 335 (G): C 175.028 175.028 174.518 0.510 RESID 335 (G): CA 45.784 45.784 45.077 0.707 RESID 335 (G): H 8.567 8.567 7.833 0.734 RESID 336 (G): N 111.667 111.667 107.428 4.239 RESID 336 (G): C 174.381 174.381 174.396 -0.015 RESID 336 (G): CA 45.024 45.024 45.043 -0.019 RESID 336 (G): H 9.545 9.545 8.154 1.391 RESID 337 (R): N 119.315 119.315 119.788 -0.473 RESID 337 (R): HA 4.013 4.013 4.030 -0.017 RESID 337 (R): C 175.474 175.474 176.851 -1.377 RESID 337 (R): CA 47.132 47.132 58.438 -11.306 RESID 337 (R): CB 31.363 31.363 30.308 1.055 RESID 337 (R): H 8.787 8.787 7.918 0.869 RESID 338 (Q): N 120.922 120.922 118.098 2.824 RESID 338 (Q): HA 4.334 4.334 4.370 -0.036 RESID 338 (Q): C 174.538 174.538 175.095 -0.557 RESID 338 (Q): CA 55.736 55.736 56.160 -0.424 RESID 338 (Q): CB 28.343 28.343 29.767 -1.424 RESID 338 (Q): H 9.456 9.456 8.036 1.420 RESID 339 (D): N 117.192 117.192 119.428 -2.236 RESID 339 (D): HA 4.590 4.590 5.157 -0.567 RESID 339 (D): CA 55.308 55.308 51.894 3.414 RESID 339 (D): CB 41.546 41.546 41.556 -0.009 RESID 339 (D): H 9.556 9.556 8.662 0.894 RESID 340 (P): HA 4.417 4.417 4.442 -0.025 RESID 340 (P): C 177.904 177.904 177.198 0.706 RESID 340 (P): CA 65.790 65.790 64.689 1.101 RESID 340 (P): CB 31.831 31.831 32.017 -0.186 RESID 341 (D): N 114.799 114.799 116.201 -1.402 RESID 341 (D): HA 4.465 4.465 4.406 0.059 RESID 341 (D): C 176.563 176.563 176.977 -0.414 RESID 341 (D): CA 55.014 55.014 55.977 -0.963 RESID 341 (D): CB 39.451 39.451 39.606 -0.155 RESID 341 (D): H 9.060 9.060 8.638 0.422 RESID 342 (K): N 119.936 119.936 117.060 2.876 RESID 342 (K): HA 4.444 4.444 4.091 0.353 RESID 342 (K): C 175.011 175.011 175.683 -0.672 RESID 342 (K): CA 54.889 54.889 55.777 -0.888 RESID 342 (K): CB 33.051 33.051 31.857 1.194 RESID 342 (K): H 8.093 8.093 7.650 0.443 RESID 343 (Q): N 117.846 117.846 117.597 0.249 RESID 343 (Q): HA 4.414 4.414 4.007 0.407 RESID 343 (Q): C 176.382 176.382 175.065 1.317 RESID 343 (Q): CA 54.790 54.790 55.054 -0.264 RESID 343 (Q): CB 30.871 30.871 30.342 0.529 RESID 343 (Q): H 7.118 7.118 7.043 0.075 RESID 344 (L): N 124.170 124.170 122.465 1.705 RESID 344 (L): HA 4.940 4.940 4.654 0.286 RESID 344 (L): C 177.087 177.087 176.533 0.554 RESID 344 (L): CA 53.448 53.448 53.983 -0.534 RESID 344 (L): CB 44.172 44.172 43.391 0.781 RESID 344 (L): H 8.573 8.573 8.547 0.026 RESID 345 (M): N 120.275 120.275 121.349 -1.074 RESID 345 (M): HA 5.429 5.429 5.371 0.058 RESID 345 (M): C 177.566 177.566 175.035 2.531 RESID 345 (M): CA 53.526 53.526 54.461 -0.935 RESID 345 (M): CB 34.097 34.097 35.526 -1.429 RESID 345 (M): H 8.321 8.321 8.263 0.058 RESID 346 (C): N 126.611 126.611 124.023 2.588 RESID 346 (C): HA 5.421 5.421 5.324 0.097 RESID 346 (C): C 177.686 177.686 175.829 1.857 RESID 346 (C): CA 60.042 60.042 57.126 2.916 RESID 346 (C): CB 32.495 32.495 29.749 2.746 RESID 346 (C): H 9.213 9.213 8.645 0.568 RESID 347 (D): N 130.710 130.710 127.686 3.024 RESID 347 (D): HA 4.553 4.553 4.526 0.027 RESID 347 (D): C 175.499 175.499 177.378 -1.879 RESID 347 (D): CA 57.567 57.567 56.743 0.824 RESID 347 (D): CB 41.950 41.950 40.970 0.980 RESID 347 (D): H 9.136 9.136 8.626 0.510 RESID 348 (E): N 123.357 123.357 117.919 5.438 RESID 348 (E): HA 4.779 4.779 4.255 0.524 RESID 348 (E): C 176.674 176.674 177.740 -1.066 RESID 348 (E): CA 58.321 58.321 58.450 -0.129 RESID 348 (E): CB 30.806 30.806 30.563 0.243 RESID 348 (E): H 9.449 9.449 8.293 1.156 RESID 349 (C): N 118.590 118.590 115.731 2.859 RESID 349 (C): HA 4.754 4.754 4.730 0.024 RESID 349 (C): C 174.187 174.187 174.622 -0.435 RESID 349 (C): CA 59.917 59.917 58.691 1.226 RESID 349 (C): CB 32.166 32.166 28.733 3.433 RESID 349 (C): H 8.471 8.471 7.785 0.686 RESID 350 (D): N 117.678 117.678 119.548 -1.870 RESID 350 (D): HA 4.550 4.550 4.379 0.171 RESID 350 (D): C 178.088 178.088 174.713 3.375 RESID 350 (D): CA 57.153 57.153 55.473 1.680 RESID 350 (D): CB 40.148 40.148 38.270 1.878 RESID 350 (D): H 7.822 7.822 8.888 -1.066 RESID 351 (M): N 118.193 118.193 115.312 2.881 RESID 351 (M): HA 4.507 4.507 4.889 -0.382 RESID 351 (M): C 172.894 172.894 174.385 -1.491 RESID 351 (M): CA 55.014 55.014 54.227 0.787 RESID 351 (M): CB 35.170 35.170 36.752 -1.583 RESID 351 (M): H 8.056 8.056 7.425 0.631 RESID 352 (A): N 123.951 123.951 122.654 1.297 RESID 352 (A): HA 5.389 5.389 5.532 -0.143 RESID 352 (A): C 177.089 177.089 176.562 0.527 RESID 352 (A): CA 50.330 50.330 50.336 -0.006 RESID 352 (A): CB 21.544 21.544 20.805 0.739 RESID 352 (A): H 8.621 8.621 8.327 0.294 RESID 353 (F): N 115.173 115.173 121.008 -5.835 RESID 353 (F): HA 5.188 5.188 4.902 0.286 RESID 353 (F): C 177.117 177.117 175.858 1.259 RESID 353 (F): CA 56.573 56.573 57.030 -0.457 RESID 353 (F): CB 43.407 43.407 42.462 0.945 RESID 353 (F): H 8.905 8.905 8.094 0.811 RESID 354 (H): N 122.566 122.566 123.550 -0.984 RESID 354 (H): HA 4.622 4.622 4.668 -0.046 RESID 354 (H): C 179.720 179.720 176.873 2.847 RESID 354 (H): CA 58.605 58.605 56.264 2.341 RESID 354 (H): CB 31.209 31.209 29.621 1.588 RESID 354 (H): H 9.239 9.239 8.102 1.137 RESID 355 (I): N 116.151 116.151 118.792 -2.641 RESID 355 (I): HA 3.875 3.875 3.840 0.035 RESID 355 (I): CA 65.438 65.438 64.709 0.729 RESID 355 (I): CB 36.392 36.392 37.366 -0.974 RESID 355 (I): H 8.717 8.717 8.630 0.087 RESID 356 (Y): N 111.152 111.152 113.363 -2.211 RESID 356 (Y): HA 4.786 4.786 4.658 0.128 RESID 356 (Y): CA 55.364 55.364 56.688 -1.324 RESID 356 (Y): CB 36.945 36.945 37.656 -0.711 RESID 356 (Y): H 6.118 6.118 8.231 -2.113 RESID 357 (C): N 122.301 122.301 117.290 5.011 RESID 357 (C): HA 4.502 4.502 4.116 0.386 RESID 357 (C): C 175.353 175.353 174.898 0.455 RESID 357 (C): CA 62.514 62.514 58.701 3.813 RESID 357 (C): CB 31.040 31.040 27.147 3.893 RESID 357 (C): H 7.545 7.545 7.993 -0.448 RESID 358 (L): N 119.271 119.271 121.115 -1.844 RESID 358 (L): HA 4.018 4.018 4.146 -0.128 RESID 358 (L): C 176.536 176.536 177.195 -0.659 RESID 358 (L): CA 55.368 55.368 55.089 0.279 RESID 358 (L): CB 44.023 44.023 42.055 1.968 RESID 358 (L): H 6.384 6.384 7.461 -1.077 RESID 359 (D): N 117.469 117.469 118.802 -1.333 RESID 359 (D): HA 3.982 3.982 4.420 -0.438 RESID 359 (D): CA 50.504 50.504 55.795 -5.292 RESID 359 (D): CB 43.625 43.625 39.256 4.369 RESID 359 (D): H 8.137 8.137 8.508 -0.371 RESID 360 (P): HA 5.182 5.182 4.616 0.566 RESID 360 (P): CA 62.121 62.121 61.185 0.936 RESID 360 (P): CB 32.976 32.976 31.568 1.408 RESID 361 (P): HA 4.451 4.451 4.394 0.057 RESID 361 (P): C 175.947 175.947 176.792 -0.845 RESID 361 (P): CA 63.213 63.213 62.127 1.086 RESID 361 (P): CB 32.327 32.327 32.838 -0.511 RESID 362 (L): N 121.220 121.220 125.990 -4.770 RESID 362 (L): HA 4.704 4.704 4.157 0.547 RESID 362 (L): C 174.885 174.885 177.724 -2.839 RESID 362 (L): CA 53.712 53.712 56.649 -2.937 RESID 362 (L): CB 43.934 43.934 42.511 1.423 RESID 362 (L): H 7.735 7.735 8.658 -0.923 RESID 363 (S): N 113.569 113.569 111.361 2.208 RESID 363 (S): HA 4.420 4.420 4.088 0.332 RESID 363 (S): C 177.973 177.973 174.635 3.338 RESID 363 (S): CA 59.368 59.368 59.502 -0.133 RESID 363 (S): CB 65.128 65.128 62.668 2.460 RESID 363 (S): H 7.487 7.487 8.677 -1.190 RESID 364 (S): N 113.569 113.569 115.731 -2.162 RESID 364 (S): HA 4.420 4.420 4.447 -0.027 RESID 364 (S): C 173.611 173.611 173.592 0.019 RESID 364 (S): CA 57.160 57.160 59.447 -2.287 RESID 364 (S): CB 65.128 65.128 63.894 1.234 RESID 364 (S): H 7.487 7.487 7.911 -0.424 RESID 365 (V): N 122.983 122.983 119.929 3.054 RESID 365 (V): HA 3.925 3.925 3.697 0.228 RESID 365 (V): CA 61.315 61.315 61.928 -0.614 RESID 365 (V): CB 32.277 32.277 31.434 0.843 RESID 365 (V): H 8.684 8.684 7.822 0.862 RESID 366 (P): HA 4.501 4.501 4.280 0.221 RESID 366 (P): C 175.100 175.100 176.790 -1.690 RESID 366 (P): CA 62.967 62.967 64.514 -1.547 RESID 366 (P): CB 32.474 32.474 32.013 0.461 RESID 367 (S): N 116.642 116.642 110.434 6.208 RESID 367 (S): HA 4.819 4.819 4.533 0.286 RESID 367 (S): C 174.431 174.431 174.727 -0.296 RESID 367 (S): CA 58.695 58.695 55.748 2.947 RESID 367 (S): CB 63.904 63.904 64.566 -0.661 RESID 367 (S): H 8.642 8.642 7.389 1.253 RESID 368 (E): N 121.189 121.189 122.590 -1.401 RESID 368 (E): HA 4.342 4.342 4.097 0.245 RESID 368 (E): C 177.588 177.588 176.796 0.792 RESID 368 (E): CA 56.764 56.764 58.756 -1.992 RESID 368 (E): CB 30.733 30.733 29.829 0.904 RESID 368 (E): H 8.051 8.051 8.904 -0.853 RESID 369 (D): N 120.177 120.177 113.430 6.747 RESID 369 (D): HA 4.319 4.319 4.586 -0.267 RESID 369 (D): C 176.928 176.928 174.303 2.625 RESID 369 (D): CA 55.851 55.851 54.483 1.368 RESID 369 (D): CB 42.124 42.124 42.555 -0.431 RESID 369 (D): H 8.363 8.363 7.676 0.687 RESID 370 (E): N 117.951 117.951 121.755 -3.804 RESID 370 (E): HA 4.499 4.499 4.774 -0.275 RESID 370 (E): C 174.983 174.983 175.270 -0.287 RESID 370 (E): CA 55.632 55.632 55.766 -0.134 RESID 370 (E): CB 31.945 31.945 31.320 0.625 RESID 370 (E): H 7.908 7.908 8.034 -0.126 RESID 371 (W): N 125.695 125.695 124.963 0.732 RESID 371 (W): HA 4.577 4.577 4.471 0.106 RESID 371 (W): C 171.894 171.894 172.656 -0.762 RESID 371 (W): CA 59.831 59.831 55.869 3.962 RESID 371 (W): CB 31.112 31.112 29.352 1.760 RESID 371 (W): H 8.961 8.961 7.883 1.078 RESID 372 (Y): N 123.096 123.096 118.113 4.983 RESID 372 (Y): HA 4.315 4.315 4.322 -0.007 RESID 372 (Y): C 174.035 174.035 174.719 -0.684 RESID 372 (Y): CA 55.461 55.461 56.489 -1.028 RESID 372 (Y): CB 41.811 41.811 40.658 1.153 RESID 372 (Y): H 6.842 6.842 7.794 -0.952 RESID 373 (C): N 128.017 128.017 122.412 5.605 RESID 373 (C): HA 5.214 5.214 3.714 1.500 RESID 373 (C): CA 57.567 57.567 55.776 1.791 RESID 373 (C): CB 30.928 30.928 27.308 3.620 RESID 373 (C): H 9.314 9.314 8.365 0.949 RESID 374 (P): HA 3.951 3.951 3.987 -0.036 RESID 374 (P): C 174.243 174.243 178.832 -4.589 RESID 374 (P): CA 65.563 65.563 65.422 0.141 RESID 374 (P): CB 32.386 32.386 31.921 0.465 RESID 375 (E): N 117.112 117.112 117.710 -0.598 RESID 375 (E): HA 4.219 4.219 4.214 0.005 RESID 375 (E): C 177.141 177.141 177.615 -0.474 RESID 375 (E): CA 58.273 58.273 58.758 -0.485 RESID 375 (E): CB 30.855 30.855 29.726 1.129 RESID 375 (E): H 8.147 8.147 8.912 -0.765 RESID 376 (C): N 122.888 122.888 115.408 7.480 RESID 376 (C): HA 4.032 4.032 4.680 -0.648 RESID 376 (C): C 174.148 174.148 176.033 -1.885 RESID 376 (C): CA 62.569 62.569 57.821 4.748 RESID 376 (C): CB 31.290 31.290 27.372 3.918 RESID 376 (C): H 8.074 8.074 7.701 0.373 RESID 377 (R): N 117.953 117.953 121.816 -3.863 RESID 377 (R): HA 4.551 4.551 3.989 0.562 RESID 377 (R): C 175.244 175.244 176.928 -1.684 RESID 377 (R): CA 56.556 56.556 57.256 -0.700 RESID 377 (R): CB 30.795 30.795 29.964 0.831 RESID 377 (R): H 7.835 7.835 8.029 -0.194 RESID 378 (N): N 120.113 120.113 118.194 1.919 RESID 378 (N): HA 4.878 4.878 4.628 0.250 RESID 378 (N): C 173.937 173.937 175.298 -1.361 RESID 378 (N): CA 53.317 53.317 52.668 0.649 RESID 378 (N): CB 39.591 39.591 37.617 1.974 RESID 378 (N): H 8.200 8.200 7.796 0.404 N HA C CA CB H RESID 314 (S): 4.729 0.125 1.611 ----- 0.587 1.971 RESID 315 (C): 4.806 -0.032 1.971 0.092 3.858 1.368 RESID 316 (K): 1.961 0.268 -0.520 -0.029 -1.115 0.291 RESID 317 (H): 3.884 -0.428 0.129 1.143 0.041 0.466 RESID 318 (C): -2.499 0.411 0.777 -2.613 5.456 -0.608 RESID 319 (K): 1.043 -0.131 -2.470 -1.379 -3.443 -0.393 RESID 320 (D): 1.537 -0.324 1.253 -1.011 -2.110 0.445 RESID 321 (D): 0.624 -0.191 -0.060 1.304 -1.342 -0.116 RESID 322 (V): 3.693 ----- 1.689 -1.199 -0.509 -0.466 RESID 323 (N): 4.112 0.076 1.462 0.840 1.176 0.089 RESID 324 (R): 0.904 0.533 -2.018 -2.627 2.889 -0.256 RESID 325 (L): 5.570 0.081 -0.530 1.059 -0.458 0.421 RESID 326 (C): 0.311 -0.341 -1.350 1.546 8.216 0.247 RESID 327 (R): 4.494 0.695 -2.066 -3.205 -0.391 0.526 RESID 328 (V): 6.531 0.317 0.441 -0.360 0.336 0.868 RESID 329 (C): 2.610 0.597 -0.722 -0.826 5.839 0.025 RESID 330 (A): 9.272 0.001 -1.729 -0.097 -1.986 -1.209 RESID 331 (C): 1.679 0.217 1.870 1.344 4.338 -1.401 RESID 332 (H): 1.895 0.375 0.282 -4.551 1.276 0.636 RESID 333 (L): -6.553 0.423 0.461 -0.011 0.838 0.745 RESID 334 (C): 1.307 0.213 0.720 0.492 2.596 0.258 RESID 335 (G): 5.638 ----- 0.510 0.707 ----- 0.734 RESID 336 (G): 4.239 ----- -0.015 -0.019 ----- 1.391 RESID 337 (R): -0.473 -0.017 -1.377 -11.306 1.055 0.869 RESID 338 (Q): 2.824 -0.036 -0.557 -0.424 -1.424 1.420 RESID 339 (D): -2.236 -0.567 ----- 3.414 -0.009 0.894 RESID 340 (P): ----- -0.025 0.706 1.101 -0.186 ----- RESID 341 (D): -1.402 0.059 -0.414 -0.963 -0.155 0.422 RESID 342 (K): 2.876 0.353 -0.672 -0.888 1.194 0.443 RESID 343 (Q): 0.249 0.407 1.317 -0.264 0.529 0.075 RESID 344 (L): 1.705 0.286 0.554 -0.534 0.781 0.026 RESID 345 (M): -1.074 0.058 2.531 -0.935 -1.429 0.058 RESID 346 (C): 2.588 0.097 1.857 2.916 2.746 0.568 RESID 347 (D): 3.024 0.027 -1.879 0.824 0.980 0.510 RESID 348 (E): 5.438 0.524 -1.066 -0.129 0.243 1.156 RESID 349 (C): 2.859 0.024 -0.435 1.226 3.433 0.686 RESID 350 (D): -1.870 0.171 3.375 1.680 1.878 -1.066 RESID 351 (M): 2.881 -0.382 -1.491 0.787 -1.583 0.631 RESID 352 (A): 1.297 -0.143 0.527 -0.006 0.739 0.294 RESID 353 (F): -5.835 0.286 1.259 -0.457 0.945 0.811 RESID 354 (H): -0.984 -0.046 2.847 2.341 1.588 1.137 RESID 355 (I): -2.641 0.035 ----- 0.729 -0.974 0.087 RESID 356 (Y): -2.211 0.128 ----- -1.324 -0.711 -2.113 RESID 357 (C): 5.011 0.386 0.455 3.813 3.893 -0.448 RESID 358 (L): -1.844 -0.128 -0.659 0.279 1.968 -1.077 RESID 359 (D): -1.333 -0.438 ----- -5.292 4.369 -0.371 RESID 360 (P): ----- 0.566 ----- 0.936 1.408 ----- RESID 361 (P): ----- 0.057 -0.845 1.086 -0.511 ----- RESID 362 (L): -4.770 0.547 -2.839 -2.937 1.423 -0.923 RESID 363 (S): 2.208 0.332 3.338 -0.133 2.460 -1.190 RESID 364 (S): -2.162 -0.027 0.019 -2.287 1.234 -0.424 RESID 365 (V): 3.054 0.228 ----- -0.614 0.843 0.862 RESID 366 (P): ----- 0.221 -1.690 -1.547 0.461 ----- RESID 367 (S): 6.208 0.286 -0.296 2.947 -0.661 1.253 RESID 368 (E): -1.401 0.245 0.792 -1.992 0.904 -0.853 RESID 369 (D): 6.747 -0.267 2.625 1.368 -0.431 0.687 RESID 370 (E): -3.804 -0.275 -0.287 -0.134 0.625 -0.126 RESID 371 (W): 0.732 0.106 -0.762 3.962 1.760 1.078 RESID 372 (Y): 4.983 -0.007 -0.684 -1.028 1.153 -0.952 RESID 373 (C): 5.605 1.500 ----- 1.791 3.620 0.949 RESID 374 (P): ----- -0.036 -4.589 0.141 0.465 ----- RESID 375 (E): -0.598 0.005 -0.474 -0.485 1.129 -0.765 RESID 376 (C): 7.480 -0.648 -1.885 4.748 3.918 0.373 RESID 377 (R): -3.863 0.562 -1.684 -0.700 0.831 -0.194 RESID 378 (N): 1.919 0.250 -1.361 0.649 1.974 0.404 DATA CS_STAT_INFO N RMS: 3.718 ppm Count: 61 Average Difference: -1.490 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 68 Average Difference: -0.128 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 58 Average Difference: 0.035 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 2.305 ppm Count: 65 Average Difference: 0.102 +/- 2.321 ppm DATA CS_STAT_INFO CB RMS: 2.321 ppm Count: 63 Average Difference: -1.088 +/- 2.066 ppm DATA CS_STAT_INFO HN RMS: 0.820 ppm Count: 61 Average Difference: -0.181 +/- 0.807 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 110.829 -0.194 RESID 312 (G): CA 44.750 44.750 43.322 1.428 RESID 312 (G): H 7.807 7.807 8.278 -0.471 RESID 314 (S): N 120.932 120.932 112.704 8.228 RESID 314 (S): HA 4.419 4.419 4.260 0.159 RESID 314 (S): C 175.758 175.758 174.815 0.943 RESID 314 (S): CB 63.883 63.883 63.319 0.563 RESID 314 (S): H 10.352 10.352 7.924 2.428 RESID 315 (C): N 125.726 125.726 119.133 6.593 RESID 315 (C): HA 4.654 4.654 4.652 0.002 RESID 315 (C): C 176.726 176.726 174.411 2.315 RESID 315 (C): CA 58.228 58.228 58.695 -0.467 RESID 315 (C): CB 32.482 32.482 28.531 3.951 RESID 315 (C): H 9.204 9.204 7.671 1.533 RESID 316 (K): N 127.481 127.481 124.718 2.763 RESID 316 (K): HA 4.656 4.656 4.394 0.262 RESID 316 (K): C 177.105 177.105 177.738 -0.633 RESID 316 (K): CA 58.057 58.057 58.238 -0.181 RESID 316 (K): CB 32.344 32.344 33.418 -1.074 RESID 316 (K): H 8.945 8.945 8.200 0.745 RESID 317 (H): N 122.050 122.050 116.397 5.653 RESID 317 (H): HA 4.345 4.345 5.051 -0.706 RESID 317 (H): C 176.465 176.465 176.378 0.087 RESID 317 (H): CA 59.380 59.380 58.782 0.598 RESID 317 (H): CB 31.189 31.189 31.013 0.176 RESID 317 (H): H 8.891 8.891 8.462 0.429 RESID 318 (C): N 115.749 115.749 117.302 -1.553 RESID 318 (C): HA 4.807 4.807 4.387 0.420 RESID 318 (C): C 176.936 176.936 176.410 0.526 RESID 318 (C): CA 58.169 58.169 62.085 -3.916 RESID 318 (C): CB 31.785 31.785 26.526 5.259 RESID 318 (C): H 8.094 8.094 8.620 -0.526 RESID 319 (K): N 120.183 120.183 119.744 0.439 RESID 319 (K): HA 3.868 3.868 3.984 -0.116 RESID 319 (K): C 174.533 174.533 177.411 -2.878 RESID 319 (K): CA 57.782 57.782 58.983 -1.201 RESID 319 (K): CB 28.852 28.852 31.973 -3.121 RESID 319 (K): H 7.884 7.884 8.347 -0.463 RESID 320 (D): N 117.957 117.957 117.027 0.930 RESID 320 (D): HA 4.191 4.191 4.396 -0.205 RESID 320 (D): C 178.069 178.069 176.993 1.076 RESID 320 (D): CA 54.638 54.638 56.499 -1.861 RESID 320 (D): CB 38.718 38.718 40.757 -2.039 RESID 320 (D): H 8.844 8.844 8.178 0.666 RESID 321 (D): N 119.171 119.171 113.684 5.487 RESID 321 (D): HA 4.568 4.568 4.540 0.028 RESID 321 (D): C 176.983 176.983 176.917 0.066 RESID 321 (D): CA 53.959 53.959 54.686 -0.727 RESID 321 (D): CB 41.291 41.291 40.793 0.498 RESID 321 (D): H 7.226 7.226 7.802 -0.576 RESID 322 (V): N 122.636 122.636 120.164 2.472 RESID 322 (V): C 176.983 176.983 176.045 0.938 RESID 322 (V): CA 63.794 63.794 65.535 -1.741 RESID 322 (V): CB 31.488 31.488 32.271 -0.783 RESID 322 (V): H 8.079 8.079 7.893 0.186 RESID 323 (N): N 118.101 118.101 115.265 2.836 RESID 323 (N): HA 4.671 4.671 4.366 0.305 RESID 323 (N): C 175.688 175.688 174.494 1.194 RESID 323 (N): CA 53.924 53.924 54.113 -0.189 RESID 323 (N): CB 39.287 39.287 37.906 1.381 RESID 323 (N): H 8.498 8.498 7.947 0.551 RESID 324 (R): N 120.411 120.411 118.979 1.432 RESID 324 (R): HA 4.574 4.574 4.436 0.138 RESID 324 (R): C 173.002 173.002 175.142 -2.140 RESID 324 (R): CA 54.783 54.783 55.330 -0.547 RESID 324 (R): CB 32.661 32.661 30.821 1.840 RESID 324 (R): H 7.897 7.897 8.106 -0.209 RESID 325 (L): N 124.200 124.200 121.692 2.508 RESID 325 (L): HA 4.566 4.566 4.435 0.131 RESID 325 (L): C 177.550 177.550 178.115 -0.565 RESID 325 (L): CA 55.233 55.233 54.394 0.839 RESID 325 (L): CB 42.700 42.700 42.511 0.189 RESID 325 (L): H 8.418 8.418 8.126 0.292 RESID 326 (C): N 124.365 124.365 123.980 0.385 RESID 326 (C): HA 4.420 4.420 4.791 -0.371 RESID 326 (C): C 174.848 174.848 175.951 -1.103 RESID 326 (C): CA 60.598 60.598 58.359 2.239 RESID 326 (C): CB 32.893 32.893 24.564 8.329 RESID 326 (C): H 9.215 9.215 8.848 0.367 RESID 327 (R): N 127.129 127.129 120.966 6.163 RESID 327 (R): HA 4.791 4.791 4.082 0.709 RESID 327 (R): C 175.106 175.106 176.577 -1.471 RESID 327 (R): CA 56.547 56.547 59.091 -2.544 RESID 327 (R): CB 29.630 29.630 29.621 0.009 RESID 327 (R): H 8.855 8.855 8.005 0.850 RESID 328 (V): N 123.248 123.248 117.166 6.082 RESID 328 (V): HA 4.114 4.114 4.024 0.090 RESID 328 (V): C 177.635 177.635 177.684 -0.049 RESID 328 (V): CA 65.668 65.668 64.698 0.969 RESID 328 (V): CB 32.453 32.453 32.204 0.249 RESID 328 (V): H 9.050 9.050 7.838 1.212 RESID 329 (C): N 117.849 117.849 114.652 3.197 RESID 329 (C): HA 4.916 4.916 4.335 0.581 RESID 329 (C): C 174.962 174.962 175.701 -0.739 RESID 329 (C): CA 58.384 58.384 58.896 -0.512 RESID 329 (C): CB 31.908 31.908 25.599 6.309 RESID 329 (C): H 8.320 8.320 8.495 -0.175 RESID 330 (A): N 130.848 130.848 122.164 8.684 RESID 330 (A): HA 4.605 4.605 4.672 -0.067 RESID 330 (A): C 174.152 174.152 176.966 -2.814 RESID 330 (A): CA 50.381 50.381 50.047 0.334 RESID 330 (A): CB 19.355 19.355 21.713 -2.358 RESID 330 (A): H 7.037 7.037 7.986 -0.949 RESID 331 (C): N 118.828 118.828 118.587 0.241 RESID 331 (C): HA 4.685 4.685 4.456 0.229 RESID 331 (C): C 178.081 178.081 176.251 1.830 RESID 331 (C): CA 60.137 60.137 58.773 1.364 RESID 331 (C): CB 30.399 30.399 26.249 4.150 RESID 331 (C): H 7.123 7.123 8.946 -1.823 RESID 332 (H): N 127.771 127.771 123.673 4.098 RESID 332 (H): HA 4.975 4.975 4.337 0.638 RESID 332 (H): C 174.344 174.344 175.819 -1.475 RESID 332 (H): CA 52.809 52.809 58.798 -5.989 RESID 332 (H): CB 29.382 29.382 29.830 -0.448 RESID 332 (H): H 9.637 9.637 8.966 0.671 RESID 333 (L): N 118.473 118.473 118.992 -0.519 RESID 333 (L): HA 4.561 4.561 3.854 0.707 RESID 333 (L): C 176.573 176.573 177.419 -0.846 RESID 333 (L): CA 56.224 56.224 56.567 -0.343 RESID 333 (L): CB 43.247 43.247 41.234 2.013 RESID 333 (L): H 8.758 8.758 7.924 0.834 RESID 334 (C): N 118.788 118.788 112.847 5.941 RESID 334 (C): HA 5.054 5.054 4.652 0.402 RESID 334 (C): C 176.956 176.956 175.966 0.990 RESID 334 (C): CA 59.022 59.022 57.693 1.329 RESID 334 (C): CB 32.409 32.409 30.205 2.204 RESID 334 (C): H 8.342 8.342 7.927 0.415 RESID 335 (G): N 116.131 116.131 111.770 4.361 RESID 335 (G): C 175.028 175.028 174.211 0.817 RESID 335 (G): CA 45.784 45.784 45.591 0.193 RESID 335 (G): H 8.567 8.567 8.704 -0.137 RESID 336 (G): N 111.667 111.667 107.358 4.309 RESID 336 (G): C 174.381 174.381 174.772 -0.391 RESID 336 (G): CA 45.024 45.024 43.652 1.372 RESID 336 (G): H 9.545 9.545 7.894 1.651 RESID 337 (R): N 119.315 119.315 125.418 -6.103 RESID 337 (R): HA 4.013 4.013 3.935 0.078 RESID 337 (R): C 175.474 175.474 176.671 -1.197 RESID 337 (R): CA 47.132 47.132 58.293 -11.161 RESID 337 (R): CB 31.363 31.363 29.993 1.370 RESID 337 (R): H 8.787 8.787 8.710 0.077 RESID 338 (Q): N 120.922 120.922 117.395 3.527 RESID 338 (Q): HA 4.334 4.334 4.109 0.225 RESID 338 (Q): C 174.538 174.538 176.217 -1.679 RESID 338 (Q): CA 55.736 55.736 57.784 -2.048 RESID 338 (Q): CB 28.343 28.343 27.865 0.478 RESID 338 (Q): H 9.456 9.456 8.270 1.186 RESID 339 (D): N 117.192 117.192 120.160 -2.968 RESID 339 (D): HA 4.590 4.590 5.007 -0.417 RESID 339 (D): CA 55.308 55.308 51.455 3.853 RESID 339 (D): CB 41.546 41.546 41.212 0.334 RESID 339 (D): H 9.556 9.556 8.300 1.256 RESID 340 (P): HA 4.417 4.417 4.456 -0.039 RESID 340 (P): C 177.904 177.904 177.474 0.430 RESID 340 (P): CA 65.790 65.790 64.362 1.428 RESID 340 (P): CB 31.831 31.831 31.939 -0.108 RESID 341 (D): N 114.799 114.799 116.725 -1.926 RESID 341 (D): HA 4.465 4.465 4.437 0.028 RESID 341 (D): C 176.563 176.563 177.070 -0.507 RESID 341 (D): CA 55.014 55.014 55.675 -0.661 RESID 341 (D): CB 39.451 39.451 39.951 -0.500 RESID 341 (D): H 9.060 9.060 8.535 0.525 RESID 342 (K): N 119.936 119.936 116.468 3.468 RESID 342 (K): HA 4.444 4.444 4.235 0.209 RESID 342 (K): C 175.011 175.011 175.676 -0.665 RESID 342 (K): CA 54.889 54.889 55.762 -0.873 RESID 342 (K): CB 33.051 33.051 32.261 0.790 RESID 342 (K): H 8.093 8.093 7.667 0.426 RESID 343 (Q): N 117.846 117.846 117.838 0.008 RESID 343 (Q): HA 4.414 4.414 4.394 0.020 RESID 343 (Q): C 176.382 176.382 174.873 1.509 RESID 343 (Q): CA 54.790 54.790 54.991 -0.201 RESID 343 (Q): CB 30.871 30.871 30.958 -0.087 RESID 343 (Q): H 7.118 7.118 7.223 -0.105 RESID 344 (L): N 124.170 124.170 122.418 1.752 RESID 344 (L): HA 4.940 4.940 4.580 0.360 RESID 344 (L): C 177.087 177.087 176.399 0.688 RESID 344 (L): CA 53.448 53.448 54.260 -0.812 RESID 344 (L): CB 44.172 44.172 43.846 0.326 RESID 344 (L): H 8.573 8.573 8.659 -0.086 RESID 345 (M): N 120.275 120.275 120.589 -0.314 RESID 345 (M): HA 5.429 5.429 5.387 0.042 RESID 345 (M): C 177.566 177.566 175.073 2.493 RESID 345 (M): CA 53.526 53.526 54.390 -0.864 RESID 345 (M): CB 34.097 34.097 35.909 -1.812 RESID 345 (M): H 8.321 8.321 8.760 -0.439 RESID 346 (C): N 126.611 126.611 124.359 2.252 RESID 346 (C): HA 5.421 5.421 5.122 0.299 RESID 346 (C): C 177.686 177.686 176.166 1.520 RESID 346 (C): CA 60.042 60.042 57.624 2.418 RESID 346 (C): CB 32.495 32.495 28.550 3.945 RESID 346 (C): H 9.213 9.213 8.897 0.316 RESID 347 (D): N 130.710 130.710 128.529 2.181 RESID 347 (D): HA 4.553 4.553 4.501 0.052 RESID 347 (D): C 175.499 175.499 177.463 -1.964 RESID 347 (D): CA 57.567 57.567 56.812 0.756 RESID 347 (D): CB 41.950 41.950 41.019 0.931 RESID 347 (D): H 9.136 9.136 8.367 0.769 RESID 348 (E): N 123.357 123.357 117.849 5.508 RESID 348 (E): HA 4.779 4.779 4.284 0.495 RESID 348 (E): C 176.674 176.674 177.498 -0.824 RESID 348 (E): CA 58.321 58.321 58.359 -0.038 RESID 348 (E): CB 30.806 30.806 30.550 0.256 RESID 348 (E): H 9.449 9.449 8.626 0.823 RESID 349 (C): N 118.590 118.590 115.636 2.954 RESID 349 (C): HA 4.754 4.754 4.738 0.016 RESID 349 (C): C 174.187 174.187 174.204 -0.017 RESID 349 (C): CA 59.917 59.917 58.591 1.326 RESID 349 (C): CB 32.166 32.166 28.966 3.200 RESID 349 (C): H 8.471 8.471 7.659 0.812 RESID 350 (D): N 117.678 117.678 118.331 -0.653 RESID 350 (D): HA 4.550 4.550 4.355 0.195 RESID 350 (D): C 178.088 178.088 174.367 3.721 RESID 350 (D): CA 57.153 57.153 55.477 1.675 RESID 350 (D): CB 40.148 40.148 38.629 1.519 RESID 350 (D): H 7.822 7.822 8.854 -1.032 RESID 351 (M): N 118.193 118.193 116.809 1.384 RESID 351 (M): HA 4.507 4.507 4.834 -0.327 RESID 351 (M): C 172.894 172.894 175.126 -2.232 RESID 351 (M): CA 55.014 55.014 52.987 2.027 RESID 351 (M): CB 35.170 35.170 35.906 -0.736 RESID 351 (M): H 8.056 8.056 7.442 0.614 RESID 352 (A): N 123.951 123.951 122.947 1.004 RESID 352 (A): HA 5.389 5.389 5.458 -0.069 RESID 352 (A): C 177.089 177.089 176.295 0.794 RESID 352 (A): CA 50.330 50.330 50.776 -0.446 RESID 352 (A): CB 21.544 21.544 21.101 0.443 RESID 352 (A): H 8.621 8.621 8.428 0.193 RESID 353 (F): N 115.173 115.173 120.567 -5.394 RESID 353 (F): HA 5.188 5.188 4.958 0.230 RESID 353 (F): C 177.117 177.117 176.214 0.903 RESID 353 (F): CA 56.573 56.573 56.782 -0.209 RESID 353 (F): CB 43.407 43.407 42.749 0.658 RESID 353 (F): H 8.905 8.905 8.151 0.754 RESID 354 (H): N 122.566 122.566 123.772 -1.206 RESID 354 (H): HA 4.622 4.622 4.567 0.055 RESID 354 (H): C 179.720 179.720 176.702 3.018 RESID 354 (H): CA 58.605 58.605 55.962 2.643 RESID 354 (H): CB 31.209 31.209 29.975 1.234 RESID 354 (H): H 9.239 9.239 8.426 0.813 RESID 355 (I): N 116.151 116.151 118.385 -2.234 RESID 355 (I): HA 3.875 3.875 3.719 0.156 RESID 355 (I): CA 65.438 65.438 64.788 0.650 RESID 355 (I): CB 36.392 36.392 37.341 -0.949 RESID 355 (I): H 8.717 8.717 8.422 0.295 RESID 356 (Y): N 111.152 111.152 115.480 -4.328 RESID 356 (Y): HA 4.786 4.786 4.614 0.172 RESID 356 (Y): CA 55.364 55.364 59.214 -3.850 RESID 356 (Y): CB 36.945 36.945 39.093 -2.148 RESID 356 (Y): H 6.118 6.118 8.108 -1.990 RESID 357 (C): N 122.301 122.301 117.677 4.624 RESID 357 (C): HA 4.502 4.502 4.084 0.418 RESID 357 (C): C 175.353 175.353 174.710 0.643 RESID 357 (C): CA 62.514 62.514 58.306 4.207 RESID 357 (C): CB 31.040 31.040 27.564 3.476 RESID 357 (C): H 7.545 7.545 7.856 -0.311 RESID 358 (L): N 119.271 119.271 119.194 0.077 RESID 358 (L): HA 4.018 4.018 4.261 -0.243 RESID 358 (L): C 176.536 176.536 176.990 -0.454 RESID 358 (L): CA 55.368 55.368 55.352 0.016 RESID 358 (L): CB 44.023 44.023 41.764 2.260 RESID 358 (L): H 6.384 6.384 7.794 -1.410 RESID 359 (D): N 117.469 117.469 119.007 -1.538 RESID 359 (D): HA 3.982 3.982 4.406 -0.424 RESID 359 (D): CA 50.504 50.504 56.478 -5.974 RESID 359 (D): CB 43.625 43.625 39.239 4.386 RESID 359 (D): H 8.137 8.137 8.592 -0.455 RESID 360 (P): HA 5.182 5.182 4.539 0.643 RESID 360 (P): CA 62.121 62.121 61.657 0.464 RESID 360 (P): CB 32.976 32.976 31.457 1.519 RESID 361 (P): HA 4.451 4.451 4.418 0.033 RESID 361 (P): C 175.947 175.947 176.727 -0.780 RESID 361 (P): CA 63.213 63.213 62.514 0.699 RESID 361 (P): CB 32.327 32.327 31.307 1.020 RESID 362 (L): N 121.220 121.220 126.762 -5.542 RESID 362 (L): HA 4.704 4.704 3.950 0.754 RESID 362 (L): C 174.885 174.885 177.579 -2.694 RESID 362 (L): CA 53.712 53.712 57.403 -3.691 RESID 362 (L): CB 43.934 43.934 42.269 1.665 RESID 362 (L): H 7.735 7.735 8.042 -0.307 RESID 363 (S): N 113.569 113.569 110.753 2.816 RESID 363 (S): HA 4.420 4.420 4.069 0.351 RESID 363 (S): C 177.973 177.973 175.182 2.791 RESID 363 (S): CA 59.368 59.368 59.901 -0.533 RESID 363 (S): CB 65.128 65.128 62.741 2.387 RESID 363 (S): H 7.487 7.487 8.562 -1.075 RESID 364 (S): N 113.569 113.569 115.215 -1.646 RESID 364 (S): HA 4.420 4.420 4.229 0.191 RESID 364 (S): C 173.611 173.611 173.749 -0.138 RESID 364 (S): CA 57.160 57.160 59.778 -2.618 RESID 364 (S): CB 65.128 65.128 63.448 1.680 RESID 364 (S): H 7.487 7.487 8.081 -0.594 RESID 365 (V): N 122.983 122.983 117.661 5.322 RESID 365 (V): HA 3.925 3.925 3.720 0.205 RESID 365 (V): CA 61.315 61.315 61.746 -0.431 RESID 365 (V): CB 32.277 32.277 30.826 1.451 RESID 365 (V): H 8.684 8.684 8.049 0.635 RESID 366 (P): HA 4.501 4.501 4.249 0.252 RESID 366 (P): C 175.100 175.100 176.589 -1.489 RESID 366 (P): CA 62.967 62.967 64.330 -1.363 RESID 366 (P): CB 32.474 32.474 31.852 0.622 RESID 367 (S): N 116.642 116.642 110.444 6.198 RESID 367 (S): HA 4.819 4.819 4.566 0.253 RESID 367 (S): C 174.431 174.431 174.741 -0.310 RESID 367 (S): CA 58.695 58.695 55.824 2.871 RESID 367 (S): CB 63.904 63.904 66.281 -2.377 RESID 367 (S): H 8.642 8.642 7.306 1.336 RESID 368 (E): N 121.189 121.189 119.469 1.720 RESID 368 (E): HA 4.342 4.342 4.046 0.296 RESID 368 (E): C 177.588 177.588 176.344 1.244 RESID 368 (E): CA 56.764 56.764 58.633 -1.869 RESID 368 (E): CB 30.733 30.733 29.788 0.945 RESID 368 (E): H 8.051 8.051 8.913 -0.862 RESID 369 (D): N 120.177 120.177 114.527 5.650 RESID 369 (D): HA 4.319 4.319 4.537 -0.218 RESID 369 (D): C 176.928 176.928 174.881 2.047 RESID 369 (D): CA 55.851 55.851 54.909 0.942 RESID 369 (D): CB 42.124 42.124 40.901 1.223 RESID 369 (D): H 8.363 8.363 7.953 0.410 RESID 370 (E): N 117.951 117.951 121.403 -3.452 RESID 370 (E): HA 4.499 4.499 4.491 0.008 RESID 370 (E): C 174.983 174.983 175.634 -0.651 RESID 370 (E): CA 55.632 55.632 55.687 -0.055 RESID 370 (E): CB 31.945 31.945 30.974 0.971 RESID 370 (E): H 7.908 7.908 8.044 -0.136 RESID 371 (W): N 125.695 125.695 126.195 -0.500 RESID 371 (W): HA 4.577 4.577 4.658 -0.081 RESID 371 (W): C 171.894 171.894 173.182 -1.288 RESID 371 (W): CA 59.831 59.831 55.692 4.139 RESID 371 (W): CB 31.112 31.112 29.961 1.151 RESID 371 (W): H 8.961 8.961 8.420 0.541 RESID 372 (Y): N 123.096 123.096 118.389 4.707 RESID 372 (Y): HA 4.315 4.315 4.303 0.012 RESID 372 (Y): C 174.035 174.035 174.894 -0.859 RESID 372 (Y): CA 55.461 55.461 56.477 -1.016 RESID 372 (Y): CB 41.811 41.811 40.366 1.445 RESID 372 (Y): H 6.842 6.842 7.937 -1.095 RESID 373 (C): N 128.017 128.017 121.097 6.920 RESID 373 (C): HA 5.214 5.214 3.858 1.356 RESID 373 (C): CA 57.567 57.567 54.533 3.034 RESID 373 (C): CB 30.928 30.928 27.841 3.087 RESID 373 (C): H 9.314 9.314 8.099 1.215 RESID 374 (P): HA 3.951 3.951 4.084 -0.133 RESID 374 (P): C 174.243 174.243 178.557 -4.314 RESID 374 (P): CA 65.563 65.563 65.103 0.460 RESID 374 (P): CB 32.386 32.386 31.898 0.489 RESID 375 (E): N 117.112 117.112 118.503 -1.391 RESID 375 (E): HA 4.219 4.219 4.131 0.088 RESID 375 (E): C 177.141 177.141 177.507 -0.366 RESID 375 (E): CA 58.273 58.273 58.743 -0.470 RESID 375 (E): CB 30.855 30.855 29.760 1.095 RESID 375 (E): H 8.147 8.147 8.790 -0.643 RESID 376 (C): N 122.888 122.888 113.101 9.787 RESID 376 (C): HA 4.032 4.032 4.842 -0.810 RESID 376 (C): C 174.148 174.148 176.951 -2.803 RESID 376 (C): CA 62.569 62.569 57.342 5.227 RESID 376 (C): CB 31.290 31.290 28.071 3.219 RESID 376 (C): H 8.074 8.074 7.829 0.245 RESID 377 (R): N 117.953 117.953 122.935 -4.982 RESID 377 (R): HA 4.551 4.551 4.111 0.440 RESID 377 (R): C 175.244 175.244 177.285 -2.041 RESID 377 (R): CA 56.556 56.556 57.690 -1.134 RESID 377 (R): CB 30.795 30.795 29.961 0.834 RESID 377 (R): H 7.835 7.835 7.902 -0.067 RESID 378 (N): N 120.113 120.113 116.297 3.816 RESID 378 (N): HA 4.878 4.878 4.691 0.187 RESID 378 (N): C 173.937 173.937 174.588 -0.651 RESID 378 (N): CA 53.317 53.317 53.700 -0.383 RESID 378 (N): CB 39.591 39.591 38.741 0.850 RESID 378 (N): H 8.200 8.200 8.199 0.001 N HA C CA CB H RESID 314 (S): 8.228 0.159 0.943 ----- 0.563 2.428 RESID 315 (C): 6.593 0.002 2.315 -0.467 3.951 1.533 RESID 316 (K): 2.763 0.262 -0.633 -0.181 -1.074 0.745 RESID 317 (H): 5.653 -0.706 0.087 0.598 0.176 0.429 RESID 318 (C): -1.553 0.420 0.526 -3.916 5.259 -0.526 RESID 319 (K): 0.439 -0.116 -2.878 -1.201 -3.121 -0.463 RESID 320 (D): 0.930 -0.205 1.076 -1.861 -2.039 0.666 RESID 321 (D): 5.487 0.028 0.066 -0.727 0.498 -0.576 RESID 322 (V): 2.472 ----- 0.938 -1.741 -0.783 0.186 RESID 323 (N): 2.836 0.305 1.194 -0.189 1.381 0.551 RESID 324 (R): 1.432 0.138 -2.140 -0.547 1.840 -0.209 RESID 325 (L): 2.508 0.131 -0.565 0.839 0.189 0.292 RESID 326 (C): 0.385 -0.371 -1.103 2.239 8.329 0.367 RESID 327 (R): 6.163 0.709 -1.471 -2.544 0.009 0.850 RESID 328 (V): 6.082 0.090 -0.049 0.969 0.249 1.212 RESID 329 (C): 3.197 0.581 -0.739 -0.512 6.309 -0.175 RESID 330 (A): 8.684 -0.067 -2.814 0.334 -2.358 -0.949 RESID 331 (C): 0.241 0.229 1.830 1.364 4.150 -1.823 RESID 332 (H): 4.098 0.638 -1.475 -5.989 -0.448 0.671 RESID 333 (L): -0.519 0.707 -0.846 -0.343 2.013 0.834 RESID 334 (C): 5.941 0.402 0.990 1.329 2.204 0.415 RESID 335 (G): 4.361 ----- 0.817 0.193 ----- -0.137 RESID 336 (G): 4.309 ----- -0.391 1.372 ----- 1.651 RESID 337 (R): -6.103 0.078 -1.197 -11.161 1.370 0.077 RESID 338 (Q): 3.527 0.225 -1.679 -2.048 0.478 1.186 RESID 339 (D): -2.968 -0.417 ----- 3.853 0.334 1.256 RESID 340 (P): ----- -0.039 0.430 1.428 -0.108 ----- RESID 341 (D): -1.926 0.028 -0.507 -0.661 -0.500 0.525 RESID 342 (K): 3.468 0.209 -0.665 -0.873 0.790 0.426 RESID 343 (Q): 0.008 0.020 1.509 -0.201 -0.087 -0.105 RESID 344 (L): 1.752 0.360 0.688 -0.812 0.326 -0.086 RESID 345 (M): -0.314 0.042 2.493 -0.864 -1.812 -0.439 RESID 346 (C): 2.252 0.299 1.520 2.418 3.945 0.316 RESID 347 (D): 2.181 0.052 -1.964 0.756 0.931 0.769 RESID 348 (E): 5.508 0.495 -0.824 -0.038 0.256 0.823 RESID 349 (C): 2.954 0.016 -0.017 1.326 3.200 0.812 RESID 350 (D): -0.653 0.195 3.721 1.675 1.519 -1.032 RESID 351 (M): 1.384 -0.327 -2.232 2.027 -0.736 0.614 RESID 352 (A): 1.004 -0.069 0.794 -0.446 0.443 0.193 RESID 353 (F): -5.394 0.230 0.903 -0.209 0.658 0.754 RESID 354 (H): -1.206 0.055 3.018 2.643 1.234 0.813 RESID 355 (I): -2.234 0.156 ----- 0.650 -0.949 0.295 RESID 356 (Y): -4.328 0.172 ----- -3.850 -2.148 -1.990 RESID 357 (C): 4.624 0.418 0.643 4.207 3.476 -0.311 RESID 358 (L): 0.077 -0.243 -0.454 0.016 2.260 -1.410 RESID 359 (D): -1.538 -0.424 ----- -5.974 4.386 -0.455 RESID 360 (P): ----- 0.643 ----- 0.464 1.519 ----- RESID 361 (P): ----- 0.033 -0.780 0.699 1.020 ----- RESID 362 (L): -5.542 0.754 -2.694 -3.691 1.665 -0.307 RESID 363 (S): 2.816 0.351 2.791 -0.533 2.387 -1.075 RESID 364 (S): -1.646 0.191 -0.138 -2.618 1.680 -0.594 RESID 365 (V): 5.322 0.205 ----- -0.431 1.451 0.635 RESID 366 (P): ----- 0.252 -1.489 -1.363 0.622 ----- RESID 367 (S): 6.198 0.253 -0.310 2.871 -2.377 1.336 RESID 368 (E): 1.720 0.296 1.244 -1.869 0.945 -0.862 RESID 369 (D): 5.650 -0.218 2.047 0.942 1.223 0.410 RESID 370 (E): -3.452 0.008 -0.651 -0.055 0.971 -0.136 RESID 371 (W): -0.500 -0.081 -1.288 4.139 1.151 0.541 RESID 372 (Y): 4.707 0.012 -0.859 -1.016 1.445 -1.095 RESID 373 (C): 6.920 1.356 ----- 3.034 3.087 1.215 RESID 374 (P): ----- -0.133 -4.314 0.460 0.489 ----- RESID 375 (E): -1.391 0.088 -0.366 -0.470 1.095 -0.643 RESID 376 (C): 9.787 -0.810 -2.803 5.227 3.219 0.245 RESID 377 (R): -4.982 0.440 -2.041 -1.134 0.834 -0.067 RESID 378 (N): 3.816 0.187 -0.651 -0.383 0.850 0.001 DATA CS_STAT_INFO N RMS: 4.104 ppm Count: 61 Average Difference: -1.837 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 68 Average Difference: -0.113 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.620 ppm Count: 58 Average Difference: 0.180 +/- 1.624 ppm DATA CS_STAT_INFO CA RMS: 2.523 ppm Count: 65 Average Difference: 0.176 +/- 2.536 ppm DATA CS_STAT_INFO CB RMS: 2.318 ppm Count: 63 Average Difference: -1.109 +/- 2.052 ppm DATA CS_STAT_INFO HN RMS: 0.854 ppm Count: 61 Average Difference: -0.166 +/- 0.845 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.307 -1.672 RESID 312 (G): CA 44.750 44.750 43.941 0.810 RESID 312 (G): H 7.807 7.807 8.110 -0.303 RESID 314 (S): N 120.932 120.932 112.661 8.271 RESID 314 (S): HA 4.419 4.419 4.635 -0.216 RESID 314 (S): C 175.758 175.758 172.761 2.997 RESID 314 (S): CB 63.883 63.883 65.434 -1.551 RESID 314 (S): H 10.352 10.352 7.547 2.805 RESID 315 (C): N 125.726 125.726 119.908 5.818 RESID 315 (C): HA 4.654 4.654 4.714 -0.060 RESID 315 (C): C 176.726 176.726 174.965 1.761 RESID 315 (C): CA 58.228 58.228 58.101 0.127 RESID 315 (C): CB 32.482 32.482 29.099 3.383 RESID 315 (C): H 9.204 9.204 8.584 0.620 RESID 316 (K): N 127.481 127.481 122.438 5.043 RESID 316 (K): HA 4.656 4.656 4.463 0.193 RESID 316 (K): C 177.105 177.105 176.604 0.501 RESID 316 (K): CA 58.057 58.057 57.493 0.563 RESID 316 (K): CB 32.344 32.344 32.852 -0.508 RESID 316 (K): H 8.945 8.945 8.718 0.227 RESID 317 (H): N 122.050 122.050 117.236 4.814 RESID 317 (H): HA 4.345 4.345 4.734 -0.389 RESID 317 (H): C 176.465 176.465 176.696 -0.231 RESID 317 (H): CA 59.380 59.380 57.964 1.416 RESID 317 (H): CB 31.189 31.189 32.632 -1.443 RESID 317 (H): H 8.891 8.891 8.292 0.599 RESID 318 (C): N 115.749 115.749 116.264 -0.515 RESID 318 (C): HA 4.807 4.807 4.964 -0.157 RESID 318 (C): C 176.936 176.936 176.216 0.720 RESID 318 (C): CA 58.169 58.169 58.468 -0.299 RESID 318 (C): CB 31.785 31.785 27.072 4.713 RESID 318 (C): H 8.094 8.094 7.858 0.236 RESID 319 (K): N 120.183 120.183 120.992 -0.809 RESID 319 (K): HA 3.868 3.868 4.095 -0.227 RESID 319 (K): C 174.533 174.533 177.369 -2.836 RESID 319 (K): CA 57.782 57.782 59.050 -1.268 RESID 319 (K): CB 28.852 28.852 32.461 -3.609 RESID 319 (K): H 7.884 7.884 8.250 -0.366 RESID 320 (D): N 117.957 117.957 117.719 0.238 RESID 320 (D): HA 4.191 4.191 4.500 -0.309 RESID 320 (D): C 178.069 178.069 176.543 1.526 RESID 320 (D): CA 54.638 54.638 56.197 -1.559 RESID 320 (D): CB 38.718 38.718 41.280 -2.562 RESID 320 (D): H 8.844 8.844 8.047 0.797 RESID 321 (D): N 119.171 119.171 114.306 4.865 RESID 321 (D): HA 4.568 4.568 4.691 -0.123 RESID 321 (D): C 176.983 176.983 175.740 1.243 RESID 321 (D): CA 53.959 53.959 53.574 0.385 RESID 321 (D): CB 41.291 41.291 42.645 -1.353 RESID 321 (D): H 7.226 7.226 7.405 -0.179 RESID 322 (V): N 122.636 122.636 122.787 -0.151 RESID 322 (V): C 176.983 176.983 176.816 0.167 RESID 322 (V): CA 63.794 63.794 64.785 -0.992 RESID 322 (V): CB 31.488 31.488 32.062 -0.574 RESID 322 (V): H 8.079 8.079 8.574 -0.495 RESID 323 (N): N 118.101 118.101 117.256 0.845 RESID 323 (N): HA 4.671 4.671 4.471 0.200 RESID 323 (N): C 175.688 175.688 175.696 -0.008 RESID 323 (N): CA 53.924 53.924 54.606 -0.682 RESID 323 (N): CB 39.287 39.287 38.446 0.841 RESID 323 (N): H 8.498 8.498 8.309 0.189 RESID 324 (R): N 120.411 120.411 120.092 0.319 RESID 324 (R): HA 4.574 4.574 4.218 0.356 RESID 324 (R): C 173.002 173.002 175.448 -2.446 RESID 324 (R): CA 54.783 54.783 56.042 -1.259 RESID 324 (R): CB 32.661 32.661 30.960 1.701 RESID 324 (R): H 7.897 7.897 7.486 0.411 RESID 325 (L): N 124.200 124.200 123.066 1.134 RESID 325 (L): HA 4.566 4.566 4.349 0.217 RESID 325 (L): C 177.550 177.550 176.600 0.950 RESID 325 (L): CA 55.233 55.233 54.579 0.654 RESID 325 (L): CB 42.700 42.700 42.730 -0.030 RESID 325 (L): H 8.418 8.418 8.257 0.161 RESID 326 (C): N 124.365 124.365 121.521 2.844 RESID 326 (C): HA 4.420 4.420 5.163 -0.743 RESID 326 (C): C 174.848 174.848 175.564 -0.716 RESID 326 (C): CA 60.598 60.598 57.942 2.656 RESID 326 (C): CB 32.893 32.893 30.271 2.622 RESID 326 (C): H 9.215 9.215 8.930 0.285 RESID 327 (R): N 127.129 127.129 125.547 1.582 RESID 327 (R): HA 4.791 4.791 4.417 0.374 RESID 327 (R): C 175.106 175.106 176.803 -1.697 RESID 327 (R): CA 56.547 56.547 57.603 -1.056 RESID 327 (R): CB 29.630 29.630 30.021 -0.391 RESID 327 (R): H 8.855 8.855 8.586 0.269 RESID 328 (V): N 123.248 123.248 115.044 8.204 RESID 328 (V): HA 4.114 4.114 4.108 0.006 RESID 328 (V): C 177.635 177.635 176.860 0.775 RESID 328 (V): CA 65.668 65.668 63.712 1.956 RESID 328 (V): CB 32.453 32.453 31.868 0.585 RESID 328 (V): H 9.050 9.050 7.849 1.201 RESID 329 (C): N 117.849 117.849 117.549 0.300 RESID 329 (C): HA 4.916 4.916 4.324 0.592 RESID 329 (C): C 174.962 174.962 175.235 -0.273 RESID 329 (C): CA 58.384 58.384 59.789 -1.405 RESID 329 (C): CB 31.908 31.908 26.469 5.439 RESID 329 (C): H 8.320 8.320 7.816 0.504 RESID 330 (A): N 130.848 130.848 120.303 10.545 RESID 330 (A): HA 4.605 4.605 4.705 -0.100 RESID 330 (A): C 174.152 174.152 176.553 -2.401 RESID 330 (A): CA 50.381 50.381 50.150 0.231 RESID 330 (A): CB 19.355 19.355 21.188 -1.833 RESID 330 (A): H 7.037 7.037 7.234 -0.197 RESID 331 (C): N 118.828 118.828 119.227 -0.399 RESID 331 (C): HA 4.685 4.685 4.408 0.277 RESID 331 (C): C 178.081 178.081 175.487 2.594 RESID 331 (C): CA 60.137 60.137 58.543 1.594 RESID 331 (C): CB 30.399 30.399 26.207 4.192 RESID 331 (C): H 7.123 7.123 8.389 -1.266 RESID 332 (H): N 127.771 127.771 128.770 -0.999 RESID 332 (H): HA 4.975 4.975 4.458 0.517 RESID 332 (H): C 174.344 174.344 173.321 1.023 RESID 332 (H): CA 52.809 52.809 57.863 -5.054 RESID 332 (H): CB 29.382 29.382 27.677 1.706 RESID 332 (H): H 9.637 9.637 9.079 0.558 RESID 333 (L): N 118.473 118.473 125.841 -7.368 RESID 333 (L): HA 4.561 4.561 4.089 0.472 RESID 333 (L): C 176.573 176.573 176.826 -0.253 RESID 333 (L): CA 56.224 56.224 55.992 0.232 RESID 333 (L): CB 43.247 43.247 42.636 0.611 RESID 333 (L): H 8.758 8.758 8.206 0.552 RESID 334 (C): N 118.788 118.788 118.714 0.074 RESID 334 (C): HA 5.054 5.054 4.652 0.402 RESID 334 (C): C 176.956 176.956 176.046 0.910 RESID 334 (C): CA 59.022 59.022 59.748 -0.726 RESID 334 (C): CB 32.409 32.409 28.764 3.645 RESID 334 (C): H 8.342 8.342 8.881 -0.539 RESID 335 (G): N 116.131 116.131 108.510 7.621 RESID 335 (G): C 175.028 175.028 174.321 0.707 RESID 335 (G): CA 45.784 45.784 45.107 0.677 RESID 335 (G): H 8.567 8.567 8.099 0.468 RESID 336 (G): N 111.667 111.667 106.901 4.766 RESID 336 (G): C 174.381 174.381 172.862 1.519 RESID 336 (G): CA 45.024 45.024 43.808 1.216 RESID 336 (G): H 9.545 9.545 7.588 1.957 RESID 337 (R): N 119.315 119.315 118.456 0.859 RESID 337 (R): HA 4.013 4.013 4.547 -0.534 RESID 337 (R): C 175.474 175.474 176.831 -1.357 RESID 337 (R): CA 47.132 47.132 55.456 -8.324 RESID 337 (R): CB 31.363 31.363 30.753 0.610 RESID 337 (R): H 8.787 8.787 8.517 0.270 RESID 338 (Q): N 120.922 120.922 120.600 0.322 RESID 338 (Q): HA 4.334 4.334 4.083 0.251 RESID 338 (Q): C 174.538 174.538 175.726 -1.188 RESID 338 (Q): CA 55.736 55.736 58.154 -2.418 RESID 338 (Q): CB 28.343 28.343 29.010 -0.667 RESID 338 (Q): H 9.456 9.456 8.418 1.038 RESID 339 (D): N 117.192 117.192 116.518 0.674 RESID 339 (D): HA 4.590 4.590 5.084 -0.494 RESID 339 (D): CA 55.308 55.308 51.965 3.343 RESID 339 (D): CB 41.546 41.546 41.748 -0.202 RESID 339 (D): H 9.556 9.556 8.242 1.314 RESID 340 (P): HA 4.417 4.417 4.050 0.367 RESID 340 (P): C 177.904 177.904 177.451 0.453 RESID 340 (P): CA 65.790 65.790 64.690 1.100 RESID 340 (P): CB 31.831 31.831 31.737 0.094 RESID 341 (D): N 114.799 114.799 116.688 -1.889 RESID 341 (D): HA 4.465 4.465 4.386 0.079 RESID 341 (D): C 176.563 176.563 177.109 -0.546 RESID 341 (D): CA 55.014 55.014 56.201 -1.187 RESID 341 (D): CB 39.451 39.451 39.887 -0.436 RESID 341 (D): H 9.060 9.060 8.692 0.368 RESID 342 (K): N 119.936 119.936 116.810 3.126 RESID 342 (K): HA 4.444 4.444 4.286 0.158 RESID 342 (K): C 175.011 175.011 176.032 -1.021 RESID 342 (K): CA 54.889 54.889 55.957 -1.068 RESID 342 (K): CB 33.051 33.051 32.643 0.408 RESID 342 (K): H 8.093 8.093 7.628 0.465 RESID 343 (Q): N 117.846 117.846 117.576 0.270 RESID 343 (Q): HA 4.414 4.414 4.067 0.347 RESID 343 (Q): C 176.382 176.382 175.024 1.358 RESID 343 (Q): CA 54.790 54.790 54.858 -0.069 RESID 343 (Q): CB 30.871 30.871 30.409 0.462 RESID 343 (Q): H 7.118 7.118 7.049 0.069 RESID 344 (L): N 124.170 124.170 122.353 1.817 RESID 344 (L): HA 4.940 4.940 4.521 0.419 RESID 344 (L): C 177.087 177.087 176.327 0.760 RESID 344 (L): CA 53.448 53.448 54.236 -0.788 RESID 344 (L): CB 44.172 44.172 43.489 0.684 RESID 344 (L): H 8.573 8.573 8.545 0.028 RESID 345 (M): N 120.275 120.275 121.209 -0.934 RESID 345 (M): HA 5.429 5.429 5.394 0.035 RESID 345 (M): C 177.566 177.566 175.694 1.872 RESID 345 (M): CA 53.526 53.526 54.354 -0.828 RESID 345 (M): CB 34.097 34.097 35.473 -1.376 RESID 345 (M): H 8.321 8.321 8.422 -0.101 RESID 346 (C): N 126.611 126.611 124.585 2.026 RESID 346 (C): HA 5.421 5.421 5.181 0.240 RESID 346 (C): C 177.686 177.686 175.865 1.821 RESID 346 (C): CA 60.042 60.042 57.440 2.603 RESID 346 (C): CB 32.495 32.495 29.667 2.828 RESID 346 (C): H 9.213 9.213 8.732 0.481 RESID 347 (D): N 130.710 130.710 127.689 3.021 RESID 347 (D): HA 4.553 4.553 4.553 -0.000 RESID 347 (D): C 175.499 175.499 177.423 -1.924 RESID 347 (D): CA 57.567 57.567 56.691 0.876 RESID 347 (D): CB 41.950 41.950 41.015 0.935 RESID 347 (D): H 9.136 9.136 8.740 0.396 RESID 348 (E): N 123.357 123.357 117.954 5.403 RESID 348 (E): HA 4.779 4.779 4.278 0.501 RESID 348 (E): C 176.674 176.674 177.650 -0.976 RESID 348 (E): CA 58.321 58.321 58.464 -0.143 RESID 348 (E): CB 30.806 30.806 30.621 0.185 RESID 348 (E): H 9.449 9.449 8.423 1.026 RESID 349 (C): N 118.590 118.590 115.224 3.366 RESID 349 (C): HA 4.754 4.754 4.777 -0.023 RESID 349 (C): C 174.187 174.187 174.173 0.014 RESID 349 (C): CA 59.917 59.917 58.534 1.383 RESID 349 (C): CB 32.166 32.166 29.077 3.089 RESID 349 (C): H 8.471 8.471 7.763 0.708 RESID 350 (D): N 117.678 117.678 119.015 -1.337 RESID 350 (D): HA 4.550 4.550 4.328 0.222 RESID 350 (D): C 178.088 178.088 174.680 3.408 RESID 350 (D): CA 57.153 57.153 55.482 1.671 RESID 350 (D): CB 40.148 40.148 38.239 1.909 RESID 350 (D): H 7.822 7.822 8.872 -1.050 RESID 351 (M): N 118.193 118.193 118.088 0.105 RESID 351 (M): HA 4.507 4.507 4.778 -0.271 RESID 351 (M): C 172.894 172.894 174.400 -1.506 RESID 351 (M): CA 55.014 55.014 54.512 0.502 RESID 351 (M): CB 35.170 35.170 36.081 -0.912 RESID 351 (M): H 8.056 8.056 7.338 0.718 RESID 352 (A): N 123.951 123.951 123.490 0.461 RESID 352 (A): HA 5.389 5.389 5.279 0.110 RESID 352 (A): C 177.089 177.089 176.300 0.789 RESID 352 (A): CA 50.330 50.330 50.336 -0.006 RESID 352 (A): CB 21.544 21.544 20.631 0.913 RESID 352 (A): H 8.621 8.621 8.460 0.161 RESID 353 (F): N 115.173 115.173 121.055 -5.882 RESID 353 (F): HA 5.188 5.188 4.776 0.412 RESID 353 (F): C 177.117 177.117 176.045 1.072 RESID 353 (F): CA 56.573 56.573 57.762 -1.189 RESID 353 (F): CB 43.407 43.407 41.631 1.776 RESID 353 (F): H 8.905 8.905 8.389 0.516 RESID 354 (H): N 122.566 122.566 124.749 -2.183 RESID 354 (H): HA 4.622 4.622 4.840 -0.218 RESID 354 (H): C 179.720 179.720 176.280 3.440 RESID 354 (H): CA 58.605 58.605 56.450 2.155 RESID 354 (H): CB 31.209 31.209 28.979 2.230 RESID 354 (H): H 9.239 9.239 8.905 0.334 RESID 355 (I): N 116.151 116.151 118.918 -2.767 RESID 355 (I): HA 3.875 3.875 3.864 0.011 RESID 355 (I): CA 65.438 65.438 64.123 1.315 RESID 355 (I): CB 36.392 36.392 36.951 -0.559 RESID 355 (I): H 8.717 8.717 8.321 0.396 RESID 356 (Y): N 111.152 111.152 113.773 -2.621 RESID 356 (Y): HA 4.786 4.786 4.715 0.071 RESID 356 (Y): CA 55.364 55.364 57.135 -1.771 RESID 356 (Y): CB 36.945 36.945 38.066 -1.121 RESID 356 (Y): H 6.118 6.118 8.000 -1.882 RESID 357 (C): N 122.301 122.301 118.236 4.065 RESID 357 (C): HA 4.502 4.502 3.649 0.853 RESID 357 (C): C 175.353 175.353 175.346 0.007 RESID 357 (C): CA 62.514 62.514 59.346 3.168 RESID 357 (C): CB 31.040 31.040 27.078 3.962 RESID 357 (C): H 7.545 7.545 7.799 -0.254 RESID 358 (L): N 119.271 119.271 120.138 -0.867 RESID 358 (L): HA 4.018 4.018 4.229 -0.211 RESID 358 (L): C 176.536 176.536 177.390 -0.854 RESID 358 (L): CA 55.368 55.368 54.536 0.832 RESID 358 (L): CB 44.023 44.023 42.221 1.802 RESID 358 (L): H 6.384 6.384 7.231 -0.847 RESID 359 (D): N 117.469 117.469 119.930 -2.461 RESID 359 (D): HA 3.982 3.982 4.414 -0.432 RESID 359 (D): CA 50.504 50.504 56.050 -5.546 RESID 359 (D): CB 43.625 43.625 39.975 3.650 RESID 359 (D): H 8.137 8.137 8.444 -0.307 RESID 360 (P): HA 5.182 5.182 4.717 0.465 RESID 360 (P): CA 62.121 62.121 60.896 1.225 RESID 360 (P): CB 32.976 32.976 31.989 0.987 RESID 361 (P): HA 4.451 4.451 4.424 0.027 RESID 361 (P): C 175.947 175.947 176.870 -0.923 RESID 361 (P): CA 63.213 63.213 62.245 0.968 RESID 361 (P): CB 32.327 32.327 32.739 -0.412 RESID 362 (L): N 121.220 121.220 127.664 -6.444 RESID 362 (L): HA 4.704 4.704 4.037 0.667 RESID 362 (L): C 174.885 174.885 178.343 -3.458 RESID 362 (L): CA 53.712 53.712 57.192 -3.480 RESID 362 (L): CB 43.934 43.934 42.236 1.698 RESID 362 (L): H 7.735 7.735 8.326 -0.591 RESID 363 (S): N 113.569 113.569 112.797 0.772 RESID 363 (S): HA 4.420 4.420 4.122 0.298 RESID 363 (S): C 177.973 177.973 175.023 2.950 RESID 363 (S): CA 59.368 59.368 60.077 -0.709 RESID 363 (S): CB 65.128 65.128 62.067 3.061 RESID 363 (S): H 7.487 7.487 8.493 -1.006 RESID 364 (S): N 113.569 113.569 117.412 -3.843 RESID 364 (S): HA 4.420 4.420 4.306 0.114 RESID 364 (S): C 173.611 173.611 174.149 -0.538 RESID 364 (S): CA 57.160 57.160 59.768 -2.608 RESID 364 (S): CB 65.128 65.128 63.790 1.338 RESID 364 (S): H 7.487 7.487 7.508 -0.021 RESID 365 (V): N 122.983 122.983 120.381 2.602 RESID 365 (V): HA 3.925 3.925 3.684 0.241 RESID 365 (V): CA 61.315 61.315 61.835 -0.520 RESID 365 (V): CB 32.277 32.277 31.406 0.871 RESID 365 (V): H 8.684 8.684 7.845 0.839 RESID 366 (P): HA 4.501 4.501 4.226 0.275 RESID 366 (P): C 175.100 175.100 176.611 -1.511 RESID 366 (P): CA 62.967 62.967 64.332 -1.365 RESID 366 (P): CB 32.474 32.474 31.911 0.563 RESID 367 (S): N 116.642 116.642 110.259 6.383 RESID 367 (S): HA 4.819 4.819 4.630 0.189 RESID 367 (S): C 174.431 174.431 174.220 0.211 RESID 367 (S): CA 58.695 58.695 56.996 1.699 RESID 367 (S): CB 63.904 63.904 66.531 -2.627 RESID 367 (S): H 8.642 8.642 7.424 1.218 RESID 368 (E): N 121.189 121.189 120.490 0.699 RESID 368 (E): HA 4.342 4.342 4.073 0.269 RESID 368 (E): C 177.588 177.588 176.750 0.838 RESID 368 (E): CA 56.764 56.764 58.977 -2.213 RESID 368 (E): CB 30.733 30.733 29.886 0.847 RESID 368 (E): H 8.051 8.051 8.905 -0.854 RESID 369 (D): N 120.177 120.177 114.921 5.256 RESID 369 (D): HA 4.319 4.319 4.572 -0.253 RESID 369 (D): C 176.928 176.928 174.919 2.009 RESID 369 (D): CA 55.851 55.851 54.619 1.232 RESID 369 (D): CB 42.124 42.124 40.856 1.268 RESID 369 (D): H 8.363 8.363 8.033 0.330 RESID 370 (E): N 117.951 117.951 120.076 -2.125 RESID 370 (E): HA 4.499 4.499 4.101 0.398 RESID 370 (E): C 174.983 174.983 175.669 -0.686 RESID 370 (E): CA 55.632 55.632 57.979 -2.347 RESID 370 (E): CB 31.945 31.945 30.270 1.675 RESID 370 (E): H 7.908 7.908 8.197 -0.289 RESID 371 (W): N 125.695 125.695 123.596 2.099 RESID 371 (W): HA 4.577 4.577 4.481 0.096 RESID 371 (W): C 171.894 171.894 172.379 -0.485 RESID 371 (W): CA 59.831 59.831 57.329 2.502 RESID 371 (W): CB 31.112 31.112 30.639 0.473 RESID 371 (W): H 8.961 8.961 8.078 0.883 RESID 372 (Y): N 123.096 123.096 120.410 2.686 RESID 372 (Y): HA 4.315 4.315 4.655 -0.340 RESID 372 (Y): C 174.035 174.035 175.262 -1.227 RESID 372 (Y): CA 55.461 55.461 56.233 -0.772 RESID 372 (Y): CB 41.811 41.811 40.718 1.093 RESID 372 (Y): H 6.842 6.842 7.191 -0.349 RESID 373 (C): N 128.017 128.017 122.228 5.789 RESID 373 (C): HA 5.214 5.214 5.233 -0.019 RESID 373 (C): CA 57.567 57.567 56.632 0.935 RESID 373 (C): CB 30.928 30.928 27.439 3.489 RESID 373 (C): H 9.314 9.314 8.815 0.499 RESID 374 (P): HA 3.951 3.951 4.130 -0.179 RESID 374 (P): C 174.243 174.243 178.876 -4.633 RESID 374 (P): CA 65.563 65.563 65.648 -0.085 RESID 374 (P): CB 32.386 32.386 32.074 0.312 RESID 375 (E): N 117.112 117.112 116.940 0.172 RESID 375 (E): HA 4.219 4.219 4.098 0.121 RESID 375 (E): C 177.141 177.141 176.984 0.157 RESID 375 (E): CA 58.273 58.273 58.593 -0.320 RESID 375 (E): CB 30.855 30.855 29.685 1.170 RESID 375 (E): H 8.147 8.147 8.715 -0.568 RESID 376 (C): N 122.888 122.888 114.722 8.166 RESID 376 (C): HA 4.032 4.032 4.867 -0.835 RESID 376 (C): C 174.148 174.148 176.772 -2.624 RESID 376 (C): CA 62.569 62.569 57.591 4.978 RESID 376 (C): CB 31.290 31.290 27.682 3.608 RESID 376 (C): H 8.074 8.074 7.731 0.343 RESID 377 (R): N 117.953 117.953 123.300 -5.347 RESID 377 (R): HA 4.551 4.551 4.041 0.510 RESID 377 (R): C 175.244 175.244 177.091 -1.847 RESID 377 (R): CA 56.556 56.556 57.568 -1.012 RESID 377 (R): CB 30.795 30.795 29.808 0.987 RESID 377 (R): H 7.835 7.835 8.482 -0.647 RESID 378 (N): N 120.113 120.113 116.984 3.129 RESID 378 (N): HA 4.878 4.878 4.670 0.208 RESID 378 (N): C 173.937 173.937 175.021 -1.084 RESID 378 (N): CA 53.317 53.317 52.953 0.364 RESID 378 (N): CB 39.591 39.591 38.366 1.225 RESID 378 (N): H 8.200 8.200 8.125 0.075 N HA C CA CB H RESID 314 (S): 8.271 -0.216 2.997 ----- -1.551 2.805 RESID 315 (C): 5.818 -0.060 1.761 0.127 3.383 0.620 RESID 316 (K): 5.043 0.193 0.501 0.563 -0.508 0.227 RESID 317 (H): 4.814 -0.389 -0.231 1.416 -1.443 0.599 RESID 318 (C): -0.515 -0.157 0.720 -0.299 4.713 0.236 RESID 319 (K): -0.809 -0.227 -2.836 -1.268 -3.609 -0.366 RESID 320 (D): 0.238 -0.309 1.526 -1.559 -2.562 0.797 RESID 321 (D): 4.865 -0.123 1.243 0.385 -1.353 -0.179 RESID 322 (V): -0.151 ----- 0.167 -0.992 -0.574 -0.495 RESID 323 (N): 0.845 0.200 -0.008 -0.682 0.841 0.189 RESID 324 (R): 0.319 0.356 -2.446 -1.259 1.701 0.411 RESID 325 (L): 1.134 0.217 0.950 0.654 -0.030 0.161 RESID 326 (C): 2.844 -0.743 -0.716 2.656 2.622 0.285 RESID 327 (R): 1.582 0.374 -1.697 -1.056 -0.391 0.269 RESID 328 (V): 8.204 0.006 0.775 1.956 0.585 1.201 RESID 329 (C): 0.300 0.592 -0.273 -1.405 5.439 0.504 RESID 330 (A): 10.545 -0.100 -2.401 0.231 -1.833 -0.197 RESID 331 (C): -0.399 0.277 2.594 1.594 4.192 -1.266 RESID 332 (H): -0.999 0.517 1.023 -5.054 1.706 0.558 RESID 333 (L): -7.368 0.472 -0.253 0.232 0.611 0.552 RESID 334 (C): 0.074 0.402 0.910 -0.726 3.645 -0.539 RESID 335 (G): 7.621 ----- 0.707 0.677 ----- 0.468 RESID 336 (G): 4.766 ----- 1.519 1.216 ----- 1.957 RESID 337 (R): 0.859 -0.534 -1.357 -8.324 0.610 0.270 RESID 338 (Q): 0.322 0.251 -1.188 -2.418 -0.667 1.038 RESID 339 (D): 0.674 -0.494 ----- 3.343 -0.202 1.314 RESID 340 (P): ----- 0.367 0.453 1.100 0.094 ----- RESID 341 (D): -1.889 0.079 -0.546 -1.187 -0.436 0.368 RESID 342 (K): 3.126 0.158 -1.021 -1.068 0.408 0.465 RESID 343 (Q): 0.270 0.347 1.358 -0.069 0.462 0.069 RESID 344 (L): 1.817 0.419 0.760 -0.788 0.684 0.028 RESID 345 (M): -0.934 0.035 1.872 -0.828 -1.376 -0.101 RESID 346 (C): 2.026 0.240 1.821 2.603 2.828 0.481 RESID 347 (D): 3.021 -0.000 -1.924 0.876 0.935 0.396 RESID 348 (E): 5.403 0.501 -0.976 -0.143 0.185 1.026 RESID 349 (C): 3.366 -0.023 0.014 1.383 3.089 0.708 RESID 350 (D): -1.337 0.222 3.408 1.671 1.909 -1.050 RESID 351 (M): 0.105 -0.271 -1.506 0.502 -0.912 0.718 RESID 352 (A): 0.461 0.110 0.789 -0.006 0.913 0.161 RESID 353 (F): -5.882 0.412 1.072 -1.189 1.776 0.516 RESID 354 (H): -2.183 -0.218 3.440 2.155 2.230 0.334 RESID 355 (I): -2.767 0.011 ----- 1.315 -0.559 0.396 RESID 356 (Y): -2.621 0.071 ----- -1.771 -1.121 -1.882 RESID 357 (C): 4.065 0.853 0.007 3.168 3.962 -0.254 RESID 358 (L): -0.867 -0.211 -0.854 0.832 1.802 -0.847 RESID 359 (D): -2.461 -0.432 ----- -5.546 3.650 -0.307 RESID 360 (P): ----- 0.465 ----- 1.225 0.987 ----- RESID 361 (P): ----- 0.027 -0.923 0.968 -0.412 ----- RESID 362 (L): -6.444 0.667 -3.458 -3.480 1.698 -0.591 RESID 363 (S): 0.772 0.298 2.950 -0.709 3.061 -1.006 RESID 364 (S): -3.843 0.114 -0.538 -2.608 1.338 -0.021 RESID 365 (V): 2.602 0.241 ----- -0.520 0.871 0.839 RESID 366 (P): ----- 0.275 -1.511 -1.365 0.563 ----- RESID 367 (S): 6.383 0.189 0.211 1.699 -2.627 1.218 RESID 368 (E): 0.699 0.269 0.838 -2.213 0.847 -0.854 RESID 369 (D): 5.256 -0.253 2.009 1.232 1.268 0.330 RESID 370 (E): -2.125 0.398 -0.686 -2.347 1.675 -0.289 RESID 371 (W): 2.099 0.096 -0.485 2.502 0.473 0.883 RESID 372 (Y): 2.686 -0.340 -1.227 -0.772 1.093 -0.349 RESID 373 (C): 5.789 -0.019 ----- 0.935 3.489 0.499 RESID 374 (P): ----- -0.179 -4.633 -0.085 0.312 ----- RESID 375 (E): 0.172 0.121 0.157 -0.320 1.170 -0.568 RESID 376 (C): 8.166 -0.835 -2.624 4.978 3.608 0.343 RESID 377 (R): -5.347 0.510 -1.847 -1.012 0.987 -0.647 RESID 378 (N): 3.129 0.208 -1.084 0.364 1.225 0.075 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 61 Average Difference: -1.310 +/- 3.742 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 68 Average Difference: -0.074 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.682 ppm Count: 58 Average Difference: 0.012 +/- 1.696 ppm DATA CS_STAT_INFO CA RMS: 2.091 ppm Count: 65 Average Difference: 0.118 +/- 2.104 ppm DATA CS_STAT_INFO CB RMS: 2.057 ppm Count: 63 Average Difference: -0.912 +/- 1.858 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 61 Average Difference: -0.200 +/- 0.757 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 109.500 1.135 RESID 312 (G): CA 44.750 44.750 44.252 0.498 RESID 312 (G): H 7.807 7.807 8.639 -0.832 RESID 314 (S): N 120.932 120.932 112.753 8.179 RESID 314 (S): HA 4.419 4.419 4.305 0.114 RESID 314 (S): C 175.758 175.758 174.461 1.297 RESID 314 (S): CB 63.883 63.883 63.252 0.631 RESID 314 (S): H 10.352 10.352 8.249 2.103 RESID 315 (C): N 125.726 125.726 121.271 4.455 RESID 315 (C): HA 4.654 4.654 4.627 0.027 RESID 315 (C): C 176.726 176.726 174.844 1.882 RESID 315 (C): CA 58.228 58.228 59.482 -1.254 RESID 315 (C): CB 32.482 32.482 26.830 5.652 RESID 315 (C): H 9.204 9.204 7.765 1.439 RESID 316 (K): N 127.481 127.481 125.747 1.734 RESID 316 (K): HA 4.656 4.656 4.173 0.483 RESID 316 (K): C 177.105 177.105 176.917 0.188 RESID 316 (K): CA 58.057 58.057 57.493 0.564 RESID 316 (K): CB 32.344 32.344 33.341 -0.997 RESID 316 (K): H 8.945 8.945 8.550 0.395 RESID 317 (H): N 122.050 122.050 116.074 5.976 RESID 317 (H): HA 4.345 4.345 4.698 -0.353 RESID 317 (H): C 176.465 176.465 176.766 -0.301 RESID 317 (H): CA 59.380 59.380 57.600 1.780 RESID 317 (H): CB 31.189 31.189 29.883 1.306 RESID 317 (H): H 8.891 8.891 8.407 0.484 RESID 318 (C): N 115.749 115.749 114.082 1.667 RESID 318 (C): HA 4.807 4.807 4.738 0.069 RESID 318 (C): C 176.936 176.936 174.284 2.652 RESID 318 (C): CA 58.169 58.169 57.168 1.001 RESID 318 (C): CB 31.785 31.785 26.860 4.925 RESID 318 (C): H 8.094 8.094 8.430 -0.336 RESID 319 (K): N 120.183 120.183 119.709 0.474 RESID 319 (K): HA 3.868 3.868 3.935 -0.067 RESID 319 (K): C 174.533 174.533 175.369 -0.836 RESID 319 (K): CA 57.782 57.782 57.432 0.350 RESID 319 (K): CB 28.852 28.852 30.248 -1.396 RESID 319 (K): H 7.884 7.884 7.520 0.364 RESID 320 (D): N 117.957 117.957 113.663 4.294 RESID 320 (D): HA 4.191 4.191 4.272 -0.081 RESID 320 (D): C 178.069 178.069 175.196 2.873 RESID 320 (D): CA 54.638 54.638 55.585 -0.947 RESID 320 (D): CB 38.718 38.718 40.705 -1.987 RESID 320 (D): H 8.844 8.844 8.353 0.491 RESID 321 (D): N 119.171 119.171 119.056 0.115 RESID 321 (D): HA 4.568 4.568 4.757 -0.189 RESID 321 (D): C 176.983 176.983 177.685 -0.702 RESID 321 (D): CA 53.959 53.959 53.103 0.856 RESID 321 (D): CB 41.291 41.291 41.306 -0.015 RESID 321 (D): H 7.226 7.226 8.019 -0.793 RESID 322 (V): N 122.636 122.636 125.938 -3.302 RESID 322 (V): C 176.983 176.983 176.820 0.163 RESID 322 (V): CA 63.794 63.794 65.209 -1.415 RESID 322 (V): CB 31.488 31.488 31.902 -0.414 RESID 322 (V): H 8.079 8.079 8.584 -0.505 RESID 323 (N): N 118.101 118.101 116.088 2.013 RESID 323 (N): HA 4.671 4.671 4.486 0.185 RESID 323 (N): C 175.688 175.688 175.525 0.163 RESID 323 (N): CA 53.924 53.924 54.633 -0.709 RESID 323 (N): CB 39.287 39.287 38.365 0.922 RESID 323 (N): H 8.498 8.498 7.990 0.508 RESID 324 (R): N 120.411 120.411 119.470 0.941 RESID 324 (R): HA 4.574 4.574 4.292 0.282 RESID 324 (R): C 173.002 173.002 175.524 -2.522 RESID 324 (R): CA 54.783 54.783 55.661 -0.878 RESID 324 (R): CB 32.661 32.661 31.324 1.337 RESID 324 (R): H 7.897 7.897 7.508 0.389 RESID 325 (L): N 124.200 124.200 121.235 2.965 RESID 325 (L): HA 4.566 4.566 4.359 0.207 RESID 325 (L): C 177.550 177.550 177.797 -0.247 RESID 325 (L): CA 55.233 55.233 54.793 0.440 RESID 325 (L): CB 42.700 42.700 42.712 -0.012 RESID 325 (L): H 8.418 8.418 8.160 0.258 RESID 326 (C): N 124.365 124.365 122.738 1.627 RESID 326 (C): HA 4.420 4.420 4.808 -0.388 RESID 326 (C): C 174.848 174.848 176.162 -1.314 RESID 326 (C): CA 60.598 60.598 57.907 2.691 RESID 326 (C): CB 32.893 32.893 24.803 8.090 RESID 326 (C): H 9.215 9.215 9.171 0.044 RESID 327 (R): N 127.129 127.129 120.694 6.435 RESID 327 (R): HA 4.791 4.791 4.093 0.698 RESID 327 (R): C 175.106 175.106 177.729 -2.623 RESID 327 (R): CA 56.547 56.547 59.388 -2.841 RESID 327 (R): CB 29.630 29.630 29.626 0.004 RESID 327 (R): H 8.855 8.855 7.914 0.941 RESID 328 (V): N 123.248 123.248 117.958 5.290 RESID 328 (V): HA 4.114 4.114 4.046 0.068 RESID 328 (V): C 177.635 177.635 177.026 0.609 RESID 328 (V): CA 65.668 65.668 64.719 0.949 RESID 328 (V): CB 32.453 32.453 32.206 0.247 RESID 328 (V): H 9.050 9.050 7.736 1.314 RESID 329 (C): N 117.849 117.849 116.133 1.716 RESID 329 (C): HA 4.916 4.916 4.367 0.549 RESID 329 (C): C 174.962 174.962 175.980 -1.018 RESID 329 (C): CA 58.384 58.384 59.530 -1.146 RESID 329 (C): CB 31.908 31.908 25.732 6.176 RESID 329 (C): H 8.320 8.320 8.462 -0.142 RESID 330 (A): N 130.848 130.848 122.660 8.188 RESID 330 (A): HA 4.605 4.605 4.543 0.062 RESID 330 (A): C 174.152 174.152 177.162 -3.010 RESID 330 (A): CA 50.381 50.381 50.312 0.069 RESID 330 (A): CB 19.355 19.355 21.316 -1.961 RESID 330 (A): H 7.037 7.037 8.023 -0.986 RESID 331 (C): N 118.828 118.828 119.738 -0.910 RESID 331 (C): HA 4.685 4.685 4.282 0.403 RESID 331 (C): C 178.081 178.081 175.415 2.666 RESID 331 (C): CA 60.137 60.137 58.685 1.452 RESID 331 (C): CB 30.399 30.399 25.745 4.654 RESID 331 (C): H 7.123 7.123 8.601 -1.478 RESID 332 (H): N 127.771 127.771 129.111 -1.340 RESID 332 (H): HA 4.975 4.975 4.618 0.357 RESID 332 (H): C 174.344 174.344 173.950 0.394 RESID 332 (H): CA 52.809 52.809 57.380 -4.571 RESID 332 (H): CB 29.382 29.382 28.164 1.218 RESID 332 (H): H 9.637 9.637 8.904 0.733 RESID 333 (L): N 118.473 118.473 125.065 -6.592 RESID 333 (L): HA 4.561 4.561 4.108 0.453 RESID 333 (L): C 176.573 176.573 176.407 0.166 RESID 333 (L): CA 56.224 56.224 55.877 0.347 RESID 333 (L): CB 43.247 43.247 42.842 0.405 RESID 333 (L): H 8.758 8.758 7.665 1.093 RESID 334 (C): N 118.788 118.788 119.012 -0.224 RESID 334 (C): HA 5.054 5.054 4.621 0.433 RESID 334 (C): C 176.956 176.956 175.904 1.052 RESID 334 (C): CA 59.022 59.022 59.596 -0.574 RESID 334 (C): CB 32.409 32.409 28.467 3.942 RESID 334 (C): H 8.342 8.342 8.658 -0.316 RESID 335 (G): N 116.131 116.131 109.401 6.730 RESID 335 (G): C 175.028 175.028 173.913 1.115 RESID 335 (G): CA 45.784 45.784 45.131 0.653 RESID 335 (G): H 8.567 8.567 8.072 0.495 RESID 336 (G): N 111.667 111.667 107.553 4.114 RESID 336 (G): C 174.381 174.381 174.241 0.140 RESID 336 (G): CA 45.024 45.024 43.837 1.187 RESID 336 (G): H 9.545 9.545 7.397 2.148 RESID 337 (R): N 119.315 119.315 126.180 -6.865 RESID 337 (R): HA 4.013 4.013 3.911 0.102 RESID 337 (R): C 175.474 175.474 176.868 -1.394 RESID 337 (R): CA 47.132 47.132 58.333 -11.201 RESID 337 (R): CB 31.363 31.363 30.331 1.032 RESID 337 (R): H 8.787 8.787 8.775 0.012 RESID 338 (Q): N 120.922 120.922 118.380 2.542 RESID 338 (Q): HA 4.334 4.334 4.056 0.278 RESID 338 (Q): C 174.538 174.538 175.442 -0.904 RESID 338 (Q): CA 55.736 55.736 57.749 -2.014 RESID 338 (Q): CB 28.343 28.343 28.294 0.049 RESID 338 (Q): H 9.456 9.456 8.112 1.344 RESID 339 (D): N 117.192 117.192 119.204 -2.012 RESID 339 (D): HA 4.590 4.590 4.995 -0.405 RESID 339 (D): CA 55.308 55.308 51.656 3.652 RESID 339 (D): CB 41.546 41.546 41.089 0.457 RESID 339 (D): H 9.556 9.556 8.447 1.109 RESID 340 (P): HA 4.417 4.417 4.425 -0.008 RESID 340 (P): C 177.904 177.904 177.851 0.053 RESID 340 (P): CA 65.790 65.790 64.188 1.602 RESID 340 (P): CB 31.831 31.831 31.995 -0.164 RESID 341 (D): N 114.799 114.799 117.283 -2.484 RESID 341 (D): HA 4.465 4.465 4.409 0.056 RESID 341 (D): C 176.563 176.563 176.913 -0.350 RESID 341 (D): CA 55.014 55.014 55.666 -0.652 RESID 341 (D): CB 39.451 39.451 40.376 -0.925 RESID 341 (D): H 9.060 9.060 8.515 0.545 RESID 342 (K): N 119.936 119.936 116.878 3.058 RESID 342 (K): HA 4.444 4.444 4.218 0.226 RESID 342 (K): C 175.011 175.011 176.017 -1.006 RESID 342 (K): CA 54.889 54.889 55.847 -0.958 RESID 342 (K): CB 33.051 33.051 32.262 0.789 RESID 342 (K): H 8.093 8.093 7.505 0.588 RESID 343 (Q): N 117.846 117.846 117.544 0.302 RESID 343 (Q): HA 4.414 4.414 4.359 0.055 RESID 343 (Q): C 176.382 176.382 175.005 1.377 RESID 343 (Q): CA 54.790 54.790 54.780 0.010 RESID 343 (Q): CB 30.871 30.871 31.438 -0.567 RESID 343 (Q): H 7.118 7.118 7.224 -0.106 RESID 344 (L): N 124.170 124.170 119.997 4.173 RESID 344 (L): HA 4.940 4.940 4.671 0.269 RESID 344 (L): C 177.087 177.087 176.388 0.699 RESID 344 (L): CA 53.448 53.448 53.769 -0.321 RESID 344 (L): CB 44.172 44.172 42.890 1.282 RESID 344 (L): H 8.573 8.573 8.495 0.078 RESID 345 (M): N 120.275 120.275 120.203 0.072 RESID 345 (M): HA 5.429 5.429 5.208 0.221 RESID 345 (M): C 177.566 177.566 175.509 2.057 RESID 345 (M): CA 53.526 53.526 54.414 -0.888 RESID 345 (M): CB 34.097 34.097 34.896 -0.799 RESID 345 (M): H 8.321 8.321 8.656 -0.335 RESID 346 (C): N 126.611 126.611 124.830 1.781 RESID 346 (C): HA 5.421 5.421 5.312 0.109 RESID 346 (C): C 177.686 177.686 175.979 1.707 RESID 346 (C): CA 60.042 60.042 57.786 2.256 RESID 346 (C): CB 32.495 32.495 28.562 3.933 RESID 346 (C): H 9.213 9.213 9.065 0.148 RESID 347 (D): N 130.710 130.710 128.399 2.311 RESID 347 (D): HA 4.553 4.553 4.576 -0.023 RESID 347 (D): C 175.499 175.499 177.557 -2.058 RESID 347 (D): CA 57.567 57.567 56.710 0.857 RESID 347 (D): CB 41.950 41.950 41.017 0.933 RESID 347 (D): H 9.136 9.136 8.628 0.508 RESID 348 (E): N 123.357 123.357 118.182 5.175 RESID 348 (E): HA 4.779 4.779 4.264 0.515 RESID 348 (E): C 176.674 176.674 177.127 -0.453 RESID 348 (E): CA 58.321 58.321 57.969 0.352 RESID 348 (E): CB 30.806 30.806 30.536 0.270 RESID 348 (E): H 9.449 9.449 8.872 0.577 RESID 349 (C): N 118.590 118.590 112.904 5.686 RESID 349 (C): HA 4.754 4.754 4.899 -0.145 RESID 349 (C): C 174.187 174.187 174.303 -0.116 RESID 349 (C): CA 59.917 59.917 57.322 2.595 RESID 349 (C): CB 32.166 32.166 29.690 2.476 RESID 349 (C): H 8.471 8.471 7.696 0.775 RESID 350 (D): N 117.678 117.678 120.644 -2.966 RESID 350 (D): HA 4.550 4.550 4.351 0.199 RESID 350 (D): C 178.088 178.088 174.658 3.430 RESID 350 (D): CA 57.153 57.153 55.730 1.423 RESID 350 (D): CB 40.148 40.148 38.377 1.770 RESID 350 (D): H 7.822 7.822 8.817 -0.995 RESID 351 (M): N 118.193 118.193 117.067 1.126 RESID 351 (M): HA 4.507 4.507 4.806 -0.299 RESID 351 (M): C 172.894 172.894 174.521 -1.627 RESID 351 (M): CA 55.014 55.014 54.754 0.260 RESID 351 (M): CB 35.170 35.170 36.256 -1.086 RESID 351 (M): H 8.056 8.056 7.568 0.488 RESID 352 (A): N 123.951 123.951 125.306 -1.355 RESID 352 (A): HA 5.389 5.389 5.572 -0.183 RESID 352 (A): C 177.089 177.089 176.048 1.041 RESID 352 (A): CA 50.330 50.330 50.325 0.005 RESID 352 (A): CB 21.544 21.544 21.066 0.478 RESID 352 (A): H 8.621 8.621 8.731 -0.110 RESID 353 (F): N 115.173 115.173 120.985 -5.812 RESID 353 (F): HA 5.188 5.188 5.072 0.116 RESID 353 (F): C 177.117 177.117 175.884 1.233 RESID 353 (F): CA 56.573 56.573 57.041 -0.468 RESID 353 (F): CB 43.407 43.407 42.859 0.548 RESID 353 (F): H 8.905 8.905 8.074 0.831 RESID 354 (H): N 122.566 122.566 122.769 -0.203 RESID 354 (H): HA 4.622 4.622 4.656 -0.034 RESID 354 (H): C 179.720 179.720 176.647 3.073 RESID 354 (H): CA 58.605 58.605 56.239 2.366 RESID 354 (H): CB 31.209 31.209 28.882 2.327 RESID 354 (H): H 9.239 9.239 8.113 1.126 RESID 355 (I): N 116.151 116.151 118.354 -2.203 RESID 355 (I): HA 3.875 3.875 3.833 0.042 RESID 355 (I): CA 65.438 65.438 64.969 0.469 RESID 355 (I): CB 36.392 36.392 37.576 -1.184 RESID 355 (I): H 8.717 8.717 8.471 0.246 RESID 356 (Y): N 111.152 111.152 115.137 -3.985 RESID 356 (Y): HA 4.786 4.786 4.610 0.176 RESID 356 (Y): CA 55.364 55.364 58.806 -3.442 RESID 356 (Y): CB 36.945 36.945 39.215 -2.270 RESID 356 (Y): H 6.118 6.118 8.096 -1.978 RESID 357 (C): N 122.301 122.301 118.582 3.719 RESID 357 (C): HA 4.502 4.502 4.158 0.344 RESID 357 (C): C 175.353 175.353 175.428 -0.075 RESID 357 (C): CA 62.514 62.514 58.847 3.667 RESID 357 (C): CB 31.040 31.040 27.179 3.861 RESID 357 (C): H 7.545 7.545 7.847 -0.302 RESID 358 (L): N 119.271 119.271 121.039 -1.768 RESID 358 (L): HA 4.018 4.018 4.237 -0.219 RESID 358 (L): C 176.536 176.536 177.546 -1.010 RESID 358 (L): CA 55.368 55.368 54.864 0.504 RESID 358 (L): CB 44.023 44.023 41.987 2.036 RESID 358 (L): H 6.384 6.384 7.480 -1.096 RESID 359 (D): N 117.469 117.469 119.822 -2.353 RESID 359 (D): HA 3.982 3.982 4.434 -0.452 RESID 359 (D): CA 50.504 50.504 56.414 -5.910 RESID 359 (D): CB 43.625 43.625 39.951 3.674 RESID 359 (D): H 8.137 8.137 8.536 -0.399 RESID 360 (P): HA 5.182 5.182 4.602 0.580 RESID 360 (P): CA 62.121 62.121 61.210 0.911 RESID 360 (P): CB 32.976 32.976 31.591 1.385 RESID 361 (P): HA 4.451 4.451 4.372 0.079 RESID 361 (P): C 175.947 175.947 176.669 -0.722 RESID 361 (P): CA 63.213 63.213 61.986 1.227 RESID 361 (P): CB 32.327 32.327 33.016 -0.689 RESID 362 (L): N 121.220 121.220 127.963 -6.743 RESID 362 (L): HA 4.704 4.704 4.052 0.652 RESID 362 (L): C 174.885 174.885 177.796 -2.911 RESID 362 (L): CA 53.712 53.712 56.948 -3.236 RESID 362 (L): CB 43.934 43.934 42.173 1.761 RESID 362 (L): H 7.735 7.735 8.724 -0.989 RESID 363 (S): N 113.569 113.569 112.972 0.597 RESID 363 (S): HA 4.420 4.420 4.095 0.325 RESID 363 (S): C 177.973 177.973 174.989 2.984 RESID 363 (S): CA 59.368 59.368 59.958 -0.590 RESID 363 (S): CB 65.128 65.128 62.126 3.002 RESID 363 (S): H 7.487 7.487 8.334 -0.847 RESID 364 (S): N 113.569 113.569 116.032 -2.463 RESID 364 (S): HA 4.420 4.420 4.442 -0.022 RESID 364 (S): C 173.611 173.611 173.926 -0.315 RESID 364 (S): CA 57.160 57.160 58.545 -1.385 RESID 364 (S): CB 65.128 65.128 63.699 1.429 RESID 364 (S): H 7.487 7.487 8.132 -0.645 RESID 365 (V): N 122.983 122.983 119.183 3.800 RESID 365 (V): HA 3.925 3.925 3.769 0.156 RESID 365 (V): CA 61.315 61.315 62.130 -0.815 RESID 365 (V): CB 32.277 32.277 31.156 1.121 RESID 365 (V): H 8.684 8.684 7.847 0.837 RESID 366 (P): HA 4.501 4.501 4.290 0.211 RESID 366 (P): C 175.100 175.100 176.223 -1.123 RESID 366 (P): CA 62.967 62.967 64.439 -1.472 RESID 366 (P): CB 32.474 32.474 31.776 0.698 RESID 367 (S): N 116.642 116.642 111.192 5.450 RESID 367 (S): HA 4.819 4.819 4.530 0.289 RESID 367 (S): C 174.431 174.431 174.617 -0.186 RESID 367 (S): CA 58.695 58.695 55.711 2.984 RESID 367 (S): CB 63.904 63.904 65.879 -1.975 RESID 367 (S): H 8.642 8.642 7.357 1.285 RESID 368 (E): N 121.189 121.189 119.516 1.673 RESID 368 (E): HA 4.342 4.342 4.044 0.298 RESID 368 (E): C 177.588 177.588 176.396 1.192 RESID 368 (E): CA 56.764 56.764 58.729 -1.965 RESID 368 (E): CB 30.733 30.733 29.823 0.910 RESID 368 (E): H 8.051 8.051 8.891 -0.840 RESID 369 (D): N 120.177 120.177 114.277 5.900 RESID 369 (D): HA 4.319 4.319 4.506 -0.187 RESID 369 (D): C 176.928 176.928 174.142 2.786 RESID 369 (D): CA 55.851 55.851 54.804 1.047 RESID 369 (D): CB 42.124 42.124 41.268 0.856 RESID 369 (D): H 8.363 8.363 7.902 0.461 RESID 370 (E): N 117.951 117.951 120.884 -2.933 RESID 370 (E): HA 4.499 4.499 4.577 -0.078 RESID 370 (E): C 174.983 174.983 174.818 0.165 RESID 370 (E): CA 55.632 55.632 55.378 0.254 RESID 370 (E): CB 31.945 31.945 31.084 0.862 RESID 370 (E): H 7.908 7.908 8.094 -0.186 RESID 371 (W): N 125.695 125.695 125.397 0.298 RESID 371 (W): HA 4.577 4.577 4.583 -0.006 RESID 371 (W): C 171.894 171.894 173.092 -1.198 RESID 371 (W): CA 59.831 59.831 55.308 4.523 RESID 371 (W): CB 31.112 31.112 29.526 1.586 RESID 371 (W): H 8.961 8.961 8.170 0.791 RESID 372 (Y): N 123.096 123.096 118.627 4.469 RESID 372 (Y): HA 4.315 4.315 4.384 -0.069 RESID 372 (Y): C 174.035 174.035 174.876 -0.841 RESID 372 (Y): CA 55.461 55.461 56.296 -0.835 RESID 372 (Y): CB 41.811 41.811 39.989 1.822 RESID 372 (Y): H 6.842 6.842 7.770 -0.928 RESID 373 (C): N 128.017 128.017 121.397 6.620 RESID 373 (C): HA 5.214 5.214 4.043 1.171 RESID 373 (C): CA 57.567 57.567 54.704 2.863 RESID 373 (C): CB 30.928 30.928 27.657 3.271 RESID 373 (C): H 9.314 9.314 8.206 1.108 RESID 374 (P): HA 3.951 3.951 3.971 -0.020 RESID 374 (P): C 174.243 174.243 178.087 -3.844 RESID 374 (P): CA 65.563 65.563 65.793 -0.230 RESID 374 (P): CB 32.386 32.386 31.755 0.631 RESID 375 (E): N 117.112 117.112 116.665 0.447 RESID 375 (E): HA 4.219 4.219 4.250 -0.031 RESID 375 (E): C 177.141 177.141 177.656 -0.515 RESID 375 (E): CA 58.273 58.273 58.738 -0.465 RESID 375 (E): CB 30.855 30.855 29.185 1.670 RESID 375 (E): H 8.147 8.147 8.373 -0.227 RESID 376 (C): N 122.888 122.888 117.552 5.336 RESID 376 (C): HA 4.032 4.032 4.296 -0.264 RESID 376 (C): C 174.148 174.148 177.135 -2.987 RESID 376 (C): CA 62.569 62.569 61.240 1.329 RESID 376 (C): CB 31.290 31.290 26.345 4.945 RESID 376 (C): H 8.074 8.074 7.597 0.477 RESID 377 (R): N 117.953 117.953 121.190 -3.237 RESID 377 (R): HA 4.551 4.551 4.045 0.506 RESID 377 (R): C 175.244 175.244 177.013 -1.769 RESID 377 (R): CA 56.556 56.556 57.746 -1.190 RESID 377 (R): CB 30.795 30.795 29.901 0.894 RESID 377 (R): H 7.835 7.835 7.973 -0.138 RESID 378 (N): N 120.113 120.113 116.036 4.077 RESID 378 (N): HA 4.878 4.878 4.628 0.250 RESID 378 (N): C 173.937 173.937 174.262 -0.325 RESID 378 (N): CA 53.317 53.317 53.480 -0.163 RESID 378 (N): CB 39.591 39.591 38.682 0.909 RESID 378 (N): H 8.200 8.200 7.779 0.421 N HA C CA CB H RESID 314 (S): 8.179 0.114 1.297 ----- 0.631 2.103 RESID 315 (C): 4.455 0.027 1.882 -1.254 5.652 1.439 RESID 316 (K): 1.734 0.483 0.188 0.564 -0.997 0.395 RESID 317 (H): 5.976 -0.353 -0.301 1.780 1.306 0.484 RESID 318 (C): 1.667 0.069 2.652 1.001 4.925 -0.336 RESID 319 (K): 0.474 -0.067 -0.836 0.350 -1.396 0.364 RESID 320 (D): 4.294 -0.081 2.873 -0.947 -1.987 0.491 RESID 321 (D): 0.115 -0.189 -0.702 0.856 -0.015 -0.793 RESID 322 (V): -3.302 ----- 0.163 -1.415 -0.414 -0.505 RESID 323 (N): 2.013 0.185 0.163 -0.709 0.922 0.508 RESID 324 (R): 0.941 0.282 -2.522 -0.878 1.337 0.389 RESID 325 (L): 2.965 0.207 -0.247 0.440 -0.012 0.258 RESID 326 (C): 1.627 -0.388 -1.314 2.691 8.090 0.044 RESID 327 (R): 6.435 0.698 -2.623 -2.841 0.004 0.941 RESID 328 (V): 5.290 0.068 0.609 0.949 0.247 1.314 RESID 329 (C): 1.716 0.549 -1.018 -1.146 6.176 -0.142 RESID 330 (A): 8.188 0.062 -3.010 0.069 -1.961 -0.986 RESID 331 (C): -0.910 0.403 2.666 1.452 4.654 -1.478 RESID 332 (H): -1.340 0.357 0.394 -4.571 1.218 0.733 RESID 333 (L): -6.592 0.453 0.166 0.347 0.405 1.093 RESID 334 (C): -0.224 0.433 1.052 -0.574 3.942 -0.316 RESID 335 (G): 6.730 ----- 1.115 0.653 ----- 0.495 RESID 336 (G): 4.114 ----- 0.140 1.187 ----- 2.148 RESID 337 (R): -6.865 0.102 -1.394 -11.201 1.032 0.012 RESID 338 (Q): 2.542 0.278 -0.904 -2.014 0.049 1.344 RESID 339 (D): -2.012 -0.405 ----- 3.652 0.457 1.109 RESID 340 (P): ----- -0.008 0.053 1.602 -0.164 ----- RESID 341 (D): -2.484 0.056 -0.350 -0.652 -0.925 0.545 RESID 342 (K): 3.058 0.226 -1.006 -0.958 0.789 0.588 RESID 343 (Q): 0.302 0.055 1.377 0.010 -0.567 -0.106 RESID 344 (L): 4.173 0.269 0.699 -0.321 1.282 0.078 RESID 345 (M): 0.072 0.221 2.057 -0.888 -0.799 -0.335 RESID 346 (C): 1.781 0.109 1.707 2.256 3.933 0.148 RESID 347 (D): 2.311 -0.023 -2.058 0.857 0.933 0.508 RESID 348 (E): 5.175 0.515 -0.453 0.352 0.270 0.577 RESID 349 (C): 5.686 -0.145 -0.116 2.595 2.476 0.775 RESID 350 (D): -2.966 0.199 3.430 1.423 1.770 -0.995 RESID 351 (M): 1.126 -0.299 -1.627 0.260 -1.086 0.488 RESID 352 (A): -1.355 -0.183 1.041 0.005 0.478 -0.110 RESID 353 (F): -5.812 0.116 1.233 -0.468 0.548 0.831 RESID 354 (H): -0.203 -0.034 3.073 2.366 2.327 1.126 RESID 355 (I): -2.203 0.042 ----- 0.469 -1.184 0.246 RESID 356 (Y): -3.985 0.176 ----- -3.442 -2.270 -1.978 RESID 357 (C): 3.719 0.344 -0.075 3.667 3.861 -0.302 RESID 358 (L): -1.768 -0.219 -1.010 0.504 2.036 -1.096 RESID 359 (D): -2.353 -0.452 ----- -5.910 3.674 -0.399 RESID 360 (P): ----- 0.580 ----- 0.911 1.385 ----- RESID 361 (P): ----- 0.079 -0.722 1.227 -0.689 ----- RESID 362 (L): -6.743 0.652 -2.911 -3.236 1.761 -0.989 RESID 363 (S): 0.597 0.325 2.984 -0.590 3.002 -0.847 RESID 364 (S): -2.463 -0.022 -0.315 -1.385 1.429 -0.645 RESID 365 (V): 3.800 0.156 ----- -0.815 1.121 0.837 RESID 366 (P): ----- 0.211 -1.123 -1.472 0.698 ----- RESID 367 (S): 5.450 0.289 -0.186 2.984 -1.975 1.285 RESID 368 (E): 1.673 0.298 1.192 -1.965 0.910 -0.840 RESID 369 (D): 5.900 -0.187 2.786 1.047 0.856 0.461 RESID 370 (E): -2.933 -0.078 0.165 0.254 0.862 -0.186 RESID 371 (W): 0.298 -0.006 -1.198 4.523 1.586 0.791 RESID 372 (Y): 4.469 -0.069 -0.841 -0.835 1.822 -0.928 RESID 373 (C): 6.620 1.171 ----- 2.863 3.271 1.108 RESID 374 (P): ----- -0.020 -3.844 -0.230 0.631 ----- RESID 375 (E): 0.447 -0.031 -0.515 -0.465 1.670 -0.227 RESID 376 (C): 5.336 -0.264 -2.987 1.329 4.945 0.477 RESID 377 (R): -3.237 0.506 -1.769 -1.190 0.894 -0.138 RESID 378 (N): 4.077 0.250 -0.325 -0.163 0.909 0.421 DATA CS_STAT_INFO N RMS: 3.910 ppm Count: 61 Average Difference: -1.261 +/- 3.731 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 68 Average Difference: -0.107 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.662 ppm Count: 58 Average Difference: 0.020 +/- 1.677 ppm DATA CS_STAT_INFO CA RMS: 2.314 ppm Count: 65 Average Difference: 0.070 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 2.397 ppm Count: 63 Average Difference: -1.218 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.851 ppm Count: 61 Average Difference: -0.188 +/- 0.837 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 110.808 -0.173 RESID 312 (G): CA 44.750 44.750 43.743 1.007 RESID 312 (G): H 7.807 7.807 9.128 -1.321 RESID 314 (S): N 120.932 120.932 113.027 7.905 RESID 314 (S): HA 4.419 4.419 4.279 0.140 RESID 314 (S): C 175.758 175.758 174.617 1.141 RESID 314 (S): CB 63.883 63.883 63.436 0.447 RESID 314 (S): H 10.352 10.352 8.304 2.048 RESID 315 (C): N 125.726 125.726 122.247 3.479 RESID 315 (C): HA 4.654 4.654 4.862 -0.208 RESID 315 (C): C 176.726 176.726 174.320 2.406 RESID 315 (C): CA 58.228 58.228 58.536 -0.308 RESID 315 (C): CB 32.482 32.482 28.738 3.744 RESID 315 (C): H 9.204 9.204 7.678 1.526 RESID 316 (K): N 127.481 127.481 125.737 1.744 RESID 316 (K): HA 4.656 4.656 4.248 0.408 RESID 316 (K): C 177.105 177.105 176.795 0.310 RESID 316 (K): CA 58.057 58.057 57.370 0.688 RESID 316 (K): CB 32.344 32.344 33.397 -1.053 RESID 316 (K): H 8.945 8.945 8.529 0.416 RESID 317 (H): N 122.050 122.050 116.403 5.647 RESID 317 (H): HA 4.345 4.345 4.612 -0.267 RESID 317 (H): C 176.465 176.465 176.600 -0.135 RESID 317 (H): CA 59.380 59.380 57.926 1.454 RESID 317 (H): CB 31.189 31.189 29.878 1.311 RESID 317 (H): H 8.891 8.891 8.411 0.480 RESID 318 (C): N 115.749 115.749 115.067 0.682 RESID 318 (C): HA 4.807 4.807 4.593 0.214 RESID 318 (C): C 176.936 176.936 174.064 2.872 RESID 318 (C): CA 58.169 58.169 58.093 0.076 RESID 318 (C): CB 31.785 31.785 27.562 4.223 RESID 318 (C): H 8.094 8.094 8.363 -0.269 RESID 319 (K): N 120.183 120.183 117.398 2.785 RESID 319 (K): HA 3.868 3.868 3.942 -0.074 RESID 319 (K): C 174.533 174.533 174.992 -0.459 RESID 319 (K): CA 57.782 57.782 57.030 0.752 RESID 319 (K): CB 28.852 28.852 30.308 -1.456 RESID 319 (K): H 7.884 7.884 8.089 -0.205 RESID 320 (D): N 117.957 117.957 113.928 4.029 RESID 320 (D): HA 4.191 4.191 4.331 -0.140 RESID 320 (D): C 178.069 178.069 174.820 3.249 RESID 320 (D): CA 54.638 54.638 55.476 -0.838 RESID 320 (D): CB 38.718 38.718 40.494 -1.776 RESID 320 (D): H 8.844 8.844 8.548 0.296 RESID 321 (D): N 119.171 119.171 117.363 1.808 RESID 321 (D): HA 4.568 4.568 4.775 -0.207 RESID 321 (D): C 176.983 176.983 176.842 0.141 RESID 321 (D): CA 53.959 53.959 52.717 1.242 RESID 321 (D): CB 41.291 41.291 42.769 -1.478 RESID 321 (D): H 7.226 7.226 7.733 -0.507 RESID 322 (V): N 122.636 122.636 126.438 -3.802 RESID 322 (V): C 176.983 176.983 176.178 0.805 RESID 322 (V): CA 63.794 63.794 63.758 0.036 RESID 322 (V): CB 31.488 31.488 32.172 -0.684 RESID 322 (V): H 8.079 8.079 8.724 -0.645 RESID 323 (N): N 118.101 118.101 116.498 1.603 RESID 323 (N): HA 4.671 4.671 4.469 0.202 RESID 323 (N): C 175.688 175.688 175.809 -0.121 RESID 323 (N): CA 53.924 53.924 55.067 -1.143 RESID 323 (N): CB 39.287 39.287 38.443 0.844 RESID 323 (N): H 8.498 8.498 8.158 0.340 RESID 324 (R): N 120.411 120.411 119.095 1.316 RESID 324 (R): HA 4.574 4.574 4.374 0.200 RESID 324 (R): C 173.002 173.002 175.386 -2.384 RESID 324 (R): CA 54.783 54.783 55.312 -0.529 RESID 324 (R): CB 32.661 32.661 31.711 0.950 RESID 324 (R): H 7.897 7.897 7.548 0.349 RESID 325 (L): N 124.200 124.200 121.213 2.987 RESID 325 (L): HA 4.566 4.566 4.343 0.223 RESID 325 (L): C 177.550 177.550 177.842 -0.292 RESID 325 (L): CA 55.233 55.233 55.108 0.125 RESID 325 (L): CB 42.700 42.700 42.175 0.526 RESID 325 (L): H 8.418 8.418 8.278 0.140 RESID 326 (C): N 124.365 124.365 121.568 2.797 RESID 326 (C): HA 4.420 4.420 4.431 -0.011 RESID 326 (C): C 174.848 174.848 176.251 -1.403 RESID 326 (C): CA 60.598 60.598 60.072 0.526 RESID 326 (C): CB 32.893 32.893 27.522 5.371 RESID 326 (C): H 9.215 9.215 8.597 0.618 RESID 327 (R): N 127.129 127.129 118.965 8.164 RESID 327 (R): HA 4.791 4.791 3.875 0.916 RESID 327 (R): C 175.106 175.106 177.999 -2.893 RESID 327 (R): CA 56.547 56.547 59.264 -2.717 RESID 327 (R): CB 29.630 29.630 28.531 1.099 RESID 327 (R): H 8.855 8.855 7.937 0.918 RESID 328 (V): N 123.248 123.248 119.206 4.042 RESID 328 (V): HA 4.114 4.114 3.903 0.211 RESID 328 (V): C 177.635 177.635 176.430 1.205 RESID 328 (V): CA 65.668 65.668 66.301 -0.633 RESID 328 (V): CB 32.453 32.453 32.370 0.083 RESID 328 (V): H 9.050 9.050 8.729 0.321 RESID 329 (C): N 117.849 117.849 115.023 2.826 RESID 329 (C): HA 4.916 4.916 4.582 0.334 RESID 329 (C): C 174.962 174.962 174.966 -0.004 RESID 329 (C): CA 58.384 58.384 58.313 0.071 RESID 329 (C): CB 31.908 31.908 26.921 4.987 RESID 329 (C): H 8.320 8.320 7.398 0.922 RESID 330 (A): N 130.848 130.848 121.099 9.749 RESID 330 (A): HA 4.605 4.605 4.444 0.161 RESID 330 (A): C 174.152 174.152 176.317 -2.165 RESID 330 (A): CA 50.381 50.381 50.303 0.078 RESID 330 (A): CB 19.355 19.355 21.124 -1.769 RESID 330 (A): H 7.037 7.037 7.542 -0.505 RESID 331 (C): N 118.828 118.828 118.600 0.228 RESID 331 (C): HA 4.685 4.685 4.333 0.352 RESID 331 (C): C 178.081 178.081 176.003 2.078 RESID 331 (C): CA 60.137 60.137 58.441 1.696 RESID 331 (C): CB 30.399 30.399 25.963 4.436 RESID 331 (C): H 7.123 7.123 8.819 -1.696 RESID 332 (H): N 127.771 127.771 128.100 -0.329 RESID 332 (H): HA 4.975 4.975 4.320 0.655 RESID 332 (H): C 174.344 174.344 173.856 0.488 RESID 332 (H): CA 52.809 52.809 58.096 -5.287 RESID 332 (H): CB 29.382 29.382 27.953 1.429 RESID 332 (H): H 9.637 9.637 8.959 0.678 RESID 333 (L): N 118.473 118.473 123.053 -4.580 RESID 333 (L): HA 4.561 4.561 3.903 0.658 RESID 333 (L): C 176.573 176.573 177.166 -0.593 RESID 333 (L): CA 56.224 56.224 56.155 0.069 RESID 333 (L): CB 43.247 43.247 41.833 1.414 RESID 333 (L): H 8.758 8.758 8.209 0.549 RESID 334 (C): N 118.788 118.788 118.341 0.447 RESID 334 (C): HA 5.054 5.054 4.378 0.676 RESID 334 (C): C 176.956 176.956 176.230 0.726 RESID 334 (C): CA 59.022 59.022 61.128 -2.106 RESID 334 (C): CB 32.409 32.409 27.989 4.420 RESID 334 (C): H 8.342 8.342 8.406 -0.064 RESID 335 (G): N 116.131 116.131 106.660 9.471 RESID 335 (G): C 175.028 175.028 173.539 1.489 RESID 335 (G): CA 45.784 45.784 45.197 0.587 RESID 335 (G): H 8.567 8.567 8.080 0.487 RESID 336 (G): N 111.667 111.667 107.127 4.540 RESID 336 (G): C 174.381 174.381 172.657 1.724 RESID 336 (G): CA 45.024 45.024 45.093 -0.069 RESID 336 (G): H 9.545 9.545 7.424 2.121 RESID 337 (R): N 119.315 119.315 117.792 1.523 RESID 337 (R): HA 4.013 4.013 4.153 -0.140 RESID 337 (R): C 175.474 175.474 175.420 0.054 RESID 337 (R): CA 47.132 47.132 56.827 -9.695 RESID 337 (R): CB 31.363 31.363 28.630 2.733 RESID 337 (R): H 8.787 8.787 8.338 0.449 RESID 338 (Q): N 120.922 120.922 116.171 4.751 RESID 338 (Q): HA 4.334 4.334 4.700 -0.366 RESID 338 (Q): C 174.538 174.538 174.423 0.115 RESID 338 (Q): CA 55.736 55.736 53.659 2.077 RESID 338 (Q): CB 28.343 28.343 31.879 -3.536 RESID 338 (Q): H 9.456 9.456 7.729 1.727 RESID 339 (D): N 117.192 117.192 120.588 -3.396 RESID 339 (D): HA 4.590 4.590 5.019 -0.429 RESID 339 (D): CA 55.308 55.308 51.061 4.247 RESID 339 (D): CB 41.546 41.546 41.039 0.507 RESID 339 (D): H 9.556 9.556 8.429 1.127 RESID 340 (P): HA 4.417 4.417 4.421 -0.004 RESID 340 (P): C 177.904 177.904 177.269 0.635 RESID 340 (P): CA 65.790 65.790 64.350 1.440 RESID 340 (P): CB 31.831 31.831 31.857 -0.026 RESID 341 (D): N 114.799 114.799 116.346 -1.547 RESID 341 (D): HA 4.465 4.465 4.434 0.031 RESID 341 (D): C 176.563 176.563 177.091 -0.528 RESID 341 (D): CA 55.014 55.014 55.653 -0.639 RESID 341 (D): CB 39.451 39.451 40.029 -0.578 RESID 341 (D): H 9.060 9.060 8.459 0.601 RESID 342 (K): N 119.936 119.936 116.784 3.152 RESID 342 (K): HA 4.444 4.444 4.356 0.088 RESID 342 (K): C 175.011 175.011 175.901 -0.890 RESID 342 (K): CA 54.889 54.889 55.951 -1.062 RESID 342 (K): CB 33.051 33.051 32.802 0.249 RESID 342 (K): H 8.093 8.093 7.530 0.563 RESID 343 (Q): N 117.846 117.846 117.608 0.238 RESID 343 (Q): HA 4.414 4.414 4.383 0.031 RESID 343 (Q): C 176.382 176.382 174.989 1.393 RESID 343 (Q): CA 54.790 54.790 54.813 -0.023 RESID 343 (Q): CB 30.871 30.871 31.164 -0.293 RESID 343 (Q): H 7.118 7.118 7.063 0.055 RESID 344 (L): N 124.170 124.170 120.757 3.413 RESID 344 (L): HA 4.940 4.940 4.712 0.228 RESID 344 (L): C 177.087 177.087 176.628 0.459 RESID 344 (L): CA 53.448 53.448 53.724 -0.276 RESID 344 (L): CB 44.172 44.172 42.795 1.377 RESID 344 (L): H 8.573 8.573 8.536 0.037 RESID 345 (M): N 120.275 120.275 120.621 -0.346 RESID 345 (M): HA 5.429 5.429 5.302 0.127 RESID 345 (M): C 177.566 177.566 176.157 1.409 RESID 345 (M): CA 53.526 53.526 53.015 0.511 RESID 345 (M): CB 34.097 34.097 33.507 0.590 RESID 345 (M): H 8.321 8.321 8.382 -0.061 RESID 346 (C): N 126.611 126.611 124.951 1.660 RESID 346 (C): HA 5.421 5.421 5.159 0.262 RESID 346 (C): C 177.686 177.686 175.681 2.005 RESID 346 (C): CA 60.042 60.042 57.338 2.704 RESID 346 (C): CB 32.495 32.495 30.063 2.432 RESID 346 (C): H 9.213 9.213 8.861 0.352 RESID 347 (D): N 130.710 130.710 127.591 3.119 RESID 347 (D): HA 4.553 4.553 4.661 -0.108 RESID 347 (D): C 175.499 175.499 177.237 -1.738 RESID 347 (D): CA 57.567 57.567 56.506 1.061 RESID 347 (D): CB 41.950 41.950 41.182 0.768 RESID 347 (D): H 9.136 9.136 8.842 0.294 RESID 348 (E): N 123.357 123.357 117.886 5.471 RESID 348 (E): HA 4.779 4.779 4.220 0.559 RESID 348 (E): C 176.674 176.674 177.432 -0.758 RESID 348 (E): CA 58.321 58.321 58.364 -0.043 RESID 348 (E): CB 30.806 30.806 30.291 0.515 RESID 348 (E): H 9.449 9.449 8.383 1.066 RESID 349 (C): N 118.590 118.590 112.745 5.845 RESID 349 (C): HA 4.754 4.754 4.732 0.022 RESID 349 (C): C 174.187 174.187 174.120 0.067 RESID 349 (C): CA 59.917 59.917 57.192 2.725 RESID 349 (C): CB 32.166 32.166 29.410 2.756 RESID 349 (C): H 8.471 8.471 7.699 0.772 RESID 350 (D): N 117.678 117.678 121.145 -3.467 RESID 350 (D): HA 4.550 4.550 4.347 0.203 RESID 350 (D): C 178.088 178.088 174.421 3.667 RESID 350 (D): CA 57.153 57.153 55.633 1.520 RESID 350 (D): CB 40.148 40.148 38.298 1.850 RESID 350 (D): H 7.822 7.822 8.826 -1.004 RESID 351 (M): N 118.193 118.193 117.205 0.988 RESID 351 (M): HA 4.507 4.507 4.937 -0.430 RESID 351 (M): C 172.894 172.894 174.367 -1.473 RESID 351 (M): CA 55.014 55.014 54.521 0.493 RESID 351 (M): CB 35.170 35.170 36.569 -1.399 RESID 351 (M): H 8.056 8.056 7.411 0.645 RESID 352 (A): N 123.951 123.951 124.227 -0.276 RESID 352 (A): HA 5.389 5.389 5.264 0.125 RESID 352 (A): C 177.089 177.089 176.346 0.743 RESID 352 (A): CA 50.330 50.330 50.482 -0.152 RESID 352 (A): CB 21.544 21.544 20.724 0.820 RESID 352 (A): H 8.621 8.621 8.309 0.312 RESID 353 (F): N 115.173 115.173 120.311 -5.138 RESID 353 (F): HA 5.188 5.188 4.779 0.409 RESID 353 (F): C 177.117 177.117 176.134 0.983 RESID 353 (F): CA 56.573 56.573 57.111 -0.538 RESID 353 (F): CB 43.407 43.407 42.691 0.716 RESID 353 (F): H 8.905 8.905 8.134 0.771 RESID 354 (H): N 122.566 122.566 124.385 -1.819 RESID 354 (H): HA 4.622 4.622 4.717 -0.095 RESID 354 (H): C 179.720 179.720 176.451 3.269 RESID 354 (H): CA 58.605 58.605 57.499 1.106 RESID 354 (H): CB 31.209 31.209 30.163 1.046 RESID 354 (H): H 9.239 9.239 8.843 0.396 RESID 355 (I): N 116.151 116.151 118.267 -2.116 RESID 355 (I): HA 3.875 3.875 3.773 0.102 RESID 355 (I): CA 65.438 65.438 64.781 0.657 RESID 355 (I): CB 36.392 36.392 36.717 -0.325 RESID 355 (I): H 8.717 8.717 8.426 0.291 RESID 356 (Y): N 111.152 111.152 117.012 -5.860 RESID 356 (Y): HA 4.786 4.786 4.480 0.306 RESID 356 (Y): CA 55.364 55.364 59.743 -4.379 RESID 356 (Y): CB 36.945 36.945 38.276 -1.331 RESID 356 (Y): H 6.118 6.118 8.132 -2.014 RESID 357 (C): N 122.301 122.301 116.869 5.432 RESID 357 (C): HA 4.502 4.502 3.701 0.801 RESID 357 (C): C 175.353 175.353 174.775 0.578 RESID 357 (C): CA 62.514 62.514 59.033 3.481 RESID 357 (C): CB 31.040 31.040 27.738 3.302 RESID 357 (C): H 7.545 7.545 7.862 -0.317 RESID 358 (L): N 119.271 119.271 120.696 -1.425 RESID 358 (L): HA 4.018 4.018 3.964 0.054 RESID 358 (L): C 176.536 176.536 176.667 -0.131 RESID 358 (L): CA 55.368 55.368 55.816 -0.448 RESID 358 (L): CB 44.023 44.023 41.831 2.192 RESID 358 (L): H 6.384 6.384 7.719 -1.335 RESID 359 (D): N 117.469 117.469 119.675 -2.206 RESID 359 (D): HA 3.982 3.982 4.412 -0.430 RESID 359 (D): CA 50.504 50.504 56.535 -6.031 RESID 359 (D): CB 43.625 43.625 40.321 3.304 RESID 359 (D): H 8.137 8.137 8.548 -0.411 RESID 360 (P): HA 5.182 5.182 4.602 0.580 RESID 360 (P): CA 62.121 62.121 61.026 1.095 RESID 360 (P): CB 32.976 32.976 31.706 1.270 RESID 361 (P): HA 4.451 4.451 4.388 0.063 RESID 361 (P): C 175.947 175.947 176.820 -0.873 RESID 361 (P): CA 63.213 63.213 62.307 0.906 RESID 361 (P): CB 32.327 32.327 31.991 0.336 RESID 362 (L): N 121.220 121.220 127.724 -6.504 RESID 362 (L): HA 4.704 4.704 3.926 0.778 RESID 362 (L): C 174.885 174.885 177.484 -2.599 RESID 362 (L): CA 53.712 53.712 56.848 -3.136 RESID 362 (L): CB 43.934 43.934 42.278 1.656 RESID 362 (L): H 7.735 7.735 8.012 -0.277 RESID 363 (S): N 113.569 113.569 109.480 4.089 RESID 363 (S): HA 4.420 4.420 4.156 0.264 RESID 363 (S): C 177.973 177.973 175.068 2.905 RESID 363 (S): CA 59.368 59.368 59.951 -0.583 RESID 363 (S): CB 65.128 65.128 62.213 2.915 RESID 363 (S): H 7.487 7.487 8.363 -0.876 RESID 364 (S): N 113.569 113.569 115.538 -1.969 RESID 364 (S): HA 4.420 4.420 4.229 0.191 RESID 364 (S): C 173.611 173.611 174.062 -0.451 RESID 364 (S): CA 57.160 57.160 59.606 -2.446 RESID 364 (S): CB 65.128 65.128 63.521 1.607 RESID 364 (S): H 7.487 7.487 7.754 -0.267 RESID 365 (V): N 122.983 122.983 120.224 2.759 RESID 365 (V): HA 3.925 3.925 3.792 0.133 RESID 365 (V): CA 61.315 61.315 61.857 -0.542 RESID 365 (V): CB 32.277 32.277 31.407 0.871 RESID 365 (V): H 8.684 8.684 7.920 0.764 RESID 366 (P): HA 4.501 4.501 4.289 0.212 RESID 366 (P): C 175.100 175.100 176.241 -1.141 RESID 366 (P): CA 62.967 62.967 64.340 -1.373 RESID 366 (P): CB 32.474 32.474 31.839 0.635 RESID 367 (S): N 116.642 116.642 112.532 4.110 RESID 367 (S): HA 4.819 4.819 4.648 0.171 RESID 367 (S): C 174.431 174.431 175.143 -0.712 RESID 367 (S): CA 58.695 58.695 55.681 3.014 RESID 367 (S): CB 63.904 63.904 65.083 -1.179 RESID 367 (S): H 8.642 8.642 7.606 1.036 RESID 368 (E): N 121.189 121.189 122.896 -1.707 RESID 368 (E): HA 4.342 4.342 4.087 0.255 RESID 368 (E): C 177.588 177.588 176.558 1.030 RESID 368 (E): CA 56.764 56.764 58.654 -1.890 RESID 368 (E): CB 30.733 30.733 29.954 0.779 RESID 368 (E): H 8.051 8.051 8.845 -0.794 RESID 369 (D): N 120.177 120.177 113.840 6.337 RESID 369 (D): HA 4.319 4.319 4.616 -0.297 RESID 369 (D): C 176.928 176.928 174.936 1.992 RESID 369 (D): CA 55.851 55.851 54.703 1.147 RESID 369 (D): CB 42.124 42.124 41.993 0.131 RESID 369 (D): H 8.363 8.363 7.798 0.565 RESID 370 (E): N 117.951 117.951 121.460 -3.509 RESID 370 (E): HA 4.499 4.499 4.306 0.193 RESID 370 (E): C 174.983 174.983 174.852 0.131 RESID 370 (E): CA 55.632 55.632 56.330 -0.698 RESID 370 (E): CB 31.945 31.945 30.544 1.401 RESID 370 (E): H 7.908 7.908 7.994 -0.086 RESID 371 (W): N 125.695 125.695 125.745 -0.050 RESID 371 (W): HA 4.577 4.577 4.481 0.096 RESID 371 (W): C 171.894 171.894 172.841 -0.947 RESID 371 (W): CA 59.831 59.831 56.027 3.804 RESID 371 (W): CB 31.112 31.112 31.785 -0.673 RESID 371 (W): H 8.961 8.961 8.073 0.888 RESID 372 (Y): N 123.096 123.096 119.821 3.275 RESID 372 (Y): HA 4.315 4.315 4.526 -0.211 RESID 372 (Y): C 174.035 174.035 175.621 -1.586 RESID 372 (Y): CA 55.461 55.461 56.055 -0.594 RESID 372 (Y): CB 41.811 41.811 40.614 1.197 RESID 372 (Y): H 6.842 6.842 6.976 -0.134 RESID 373 (C): N 128.017 128.017 122.203 5.814 RESID 373 (C): HA 5.214 5.214 5.299 -0.085 RESID 373 (C): CA 57.567 57.567 56.750 0.817 RESID 373 (C): CB 30.928 30.928 27.823 3.105 RESID 373 (C): H 9.314 9.314 9.141 0.173 RESID 374 (P): HA 3.951 3.951 4.205 -0.254 RESID 374 (P): C 174.243 174.243 178.024 -3.781 RESID 374 (P): CA 65.563 65.563 65.414 0.149 RESID 374 (P): CB 32.386 32.386 32.065 0.321 RESID 375 (E): N 117.112 117.112 117.485 -0.373 RESID 375 (E): HA 4.219 4.219 4.137 0.082 RESID 375 (E): C 177.141 177.141 177.469 -0.328 RESID 375 (E): CA 58.273 58.273 58.798 -0.525 RESID 375 (E): CB 30.855 30.855 29.027 1.828 RESID 375 (E): H 8.147 8.147 8.637 -0.490 RESID 376 (C): N 122.888 122.888 117.637 5.251 RESID 376 (C): HA 4.032 4.032 4.582 -0.550 RESID 376 (C): C 174.148 174.148 177.129 -2.981 RESID 376 (C): CA 62.569 62.569 59.643 2.926 RESID 376 (C): CB 31.290 31.290 26.800 4.490 RESID 376 (C): H 8.074 8.074 8.264 -0.190 RESID 377 (R): N 117.953 117.953 122.646 -4.693 RESID 377 (R): HA 4.551 4.551 4.489 0.062 RESID 377 (R): C 175.244 175.244 176.941 -1.697 RESID 377 (R): CA 56.556 56.556 57.504 -0.948 RESID 377 (R): CB 30.795 30.795 29.900 0.895 RESID 377 (R): H 7.835 7.835 8.351 -0.516 RESID 378 (N): N 120.113 120.113 117.990 2.123 RESID 378 (N): HA 4.878 4.878 4.650 0.228 RESID 378 (N): C 173.937 173.937 174.686 -0.749 RESID 378 (N): CA 53.317 53.317 52.666 0.651 RESID 378 (N): CB 39.591 39.591 37.493 2.098 RESID 378 (N): H 8.200 8.200 7.735 0.465 N HA C CA CB H RESID 314 (S): 7.905 0.140 1.141 ----- 0.447 2.048 RESID 315 (C): 3.479 -0.208 2.406 -0.308 3.744 1.526 RESID 316 (K): 1.744 0.408 0.310 0.688 -1.053 0.416 RESID 317 (H): 5.647 -0.267 -0.135 1.454 1.311 0.480 RESID 318 (C): 0.682 0.214 2.872 0.076 4.223 -0.269 RESID 319 (K): 2.785 -0.074 -0.459 0.752 -1.456 -0.205 RESID 320 (D): 4.029 -0.140 3.249 -0.838 -1.776 0.296 RESID 321 (D): 1.808 -0.207 0.141 1.242 -1.478 -0.507 RESID 322 (V): -3.802 ----- 0.805 0.036 -0.684 -0.645 RESID 323 (N): 1.603 0.202 -0.121 -1.143 0.844 0.340 RESID 324 (R): 1.316 0.200 -2.384 -0.529 0.950 0.349 RESID 325 (L): 2.987 0.223 -0.292 0.125 0.526 0.140 RESID 326 (C): 2.797 -0.011 -1.403 0.526 5.371 0.618 RESID 327 (R): 8.164 0.916 -2.893 -2.717 1.099 0.918 RESID 328 (V): 4.042 0.211 1.205 -0.633 0.083 0.321 RESID 329 (C): 2.826 0.334 -0.004 0.071 4.987 0.922 RESID 330 (A): 9.749 0.161 -2.165 0.078 -1.769 -0.505 RESID 331 (C): 0.228 0.352 2.078 1.696 4.436 -1.696 RESID 332 (H): -0.329 0.655 0.488 -5.287 1.429 0.678 RESID 333 (L): -4.580 0.658 -0.593 0.069 1.414 0.549 RESID 334 (C): 0.447 0.676 0.726 -2.106 4.420 -0.064 RESID 335 (G): 9.471 ----- 1.489 0.587 ----- 0.487 RESID 336 (G): 4.540 ----- 1.724 -0.069 ----- 2.121 RESID 337 (R): 1.523 -0.140 0.054 -9.695 2.733 0.449 RESID 338 (Q): 4.751 -0.366 0.115 2.077 -3.536 1.727 RESID 339 (D): -3.396 -0.429 ----- 4.247 0.507 1.127 RESID 340 (P): ----- -0.004 0.635 1.440 -0.026 ----- RESID 341 (D): -1.547 0.031 -0.528 -0.639 -0.578 0.601 RESID 342 (K): 3.152 0.088 -0.890 -1.062 0.249 0.563 RESID 343 (Q): 0.238 0.031 1.393 -0.023 -0.293 0.055 RESID 344 (L): 3.413 0.228 0.459 -0.276 1.377 0.037 RESID 345 (M): -0.346 0.127 1.409 0.511 0.590 -0.061 RESID 346 (C): 1.660 0.262 2.005 2.704 2.432 0.352 RESID 347 (D): 3.119 -0.108 -1.738 1.061 0.768 0.294 RESID 348 (E): 5.471 0.559 -0.758 -0.043 0.515 1.066 RESID 349 (C): 5.845 0.022 0.067 2.725 2.756 0.772 RESID 350 (D): -3.467 0.203 3.667 1.520 1.850 -1.004 RESID 351 (M): 0.988 -0.430 -1.473 0.493 -1.399 0.645 RESID 352 (A): -0.276 0.125 0.743 -0.152 0.820 0.312 RESID 353 (F): -5.138 0.409 0.983 -0.538 0.716 0.771 RESID 354 (H): -1.819 -0.095 3.269 1.106 1.046 0.396 RESID 355 (I): -2.116 0.102 ----- 0.657 -0.325 0.291 RESID 356 (Y): -5.860 0.306 ----- -4.379 -1.331 -2.014 RESID 357 (C): 5.432 0.801 0.578 3.481 3.302 -0.317 RESID 358 (L): -1.425 0.054 -0.131 -0.448 2.192 -1.335 RESID 359 (D): -2.206 -0.430 ----- -6.031 3.304 -0.411 RESID 360 (P): ----- 0.580 ----- 1.095 1.270 ----- RESID 361 (P): ----- 0.063 -0.873 0.906 0.336 ----- RESID 362 (L): -6.504 0.778 -2.599 -3.136 1.656 -0.277 RESID 363 (S): 4.089 0.264 2.905 -0.583 2.915 -0.876 RESID 364 (S): -1.969 0.191 -0.451 -2.446 1.607 -0.267 RESID 365 (V): 2.759 0.133 ----- -0.542 0.871 0.764 RESID 366 (P): ----- 0.212 -1.141 -1.373 0.635 ----- RESID 367 (S): 4.110 0.171 -0.712 3.014 -1.179 1.036 RESID 368 (E): -1.707 0.255 1.030 -1.890 0.779 -0.794 RESID 369 (D): 6.337 -0.297 1.992 1.147 0.131 0.565 RESID 370 (E): -3.509 0.193 0.131 -0.698 1.401 -0.086 RESID 371 (W): -0.050 0.096 -0.947 3.804 -0.673 0.888 RESID 372 (Y): 3.275 -0.211 -1.586 -0.594 1.197 -0.134 RESID 373 (C): 5.814 -0.085 ----- 0.817 3.105 0.173 RESID 374 (P): ----- -0.254 -3.781 0.149 0.321 ----- RESID 375 (E): -0.373 0.082 -0.328 -0.525 1.828 -0.490 RESID 376 (C): 5.251 -0.550 -2.981 2.926 4.490 -0.190 RESID 377 (R): -4.693 0.062 -1.697 -0.948 0.895 -0.516 RESID 378 (N): 2.123 0.228 -0.749 0.651 2.098 0.465 DATA CS_STAT_INFO N RMS: 4.023 ppm Count: 61 Average Difference: -1.481 +/- 3.771 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 68 Average Difference: -0.120 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.631 ppm Count: 58 Average Difference: -0.108 +/- 1.642 ppm DATA CS_STAT_INFO CA RMS: 2.222 ppm Count: 65 Average Difference: 0.072 +/- 2.238 ppm DATA CS_STAT_INFO CB RMS: 2.110 ppm Count: 63 Average Difference: -1.086 +/- 1.824 ppm DATA CS_STAT_INFO HN RMS: 0.823 ppm Count: 61 Average Difference: -0.190 +/- 0.807 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.565 -0.930 RESID 312 (G): CA 44.750 44.750 44.521 0.229 RESID 312 (G): H 7.807 7.807 7.866 -0.059 RESID 314 (S): N 120.932 120.932 116.747 4.185 RESID 314 (S): HA 4.419 4.419 4.700 -0.281 RESID 314 (S): C 175.758 175.758 173.873 1.885 RESID 314 (S): CB 63.883 63.883 65.549 -1.666 RESID 314 (S): H 10.352 10.352 8.199 2.153 RESID 315 (C): N 125.726 125.726 122.296 3.430 RESID 315 (C): HA 4.654 4.654 4.803 -0.149 RESID 315 (C): C 176.726 176.726 175.246 1.480 RESID 315 (C): CA 58.228 58.228 58.352 -0.124 RESID 315 (C): CB 32.482 32.482 28.532 3.950 RESID 315 (C): H 9.204 9.204 8.745 0.459 RESID 316 (K): N 127.481 127.481 124.091 3.390 RESID 316 (K): HA 4.656 4.656 4.222 0.434 RESID 316 (K): C 177.105 177.105 177.445 -0.340 RESID 316 (K): CA 58.057 58.057 57.660 0.397 RESID 316 (K): CB 32.344 32.344 33.068 -0.724 RESID 316 (K): H 8.945 8.945 8.767 0.178 RESID 317 (H): N 122.050 122.050 116.246 5.804 RESID 317 (H): HA 4.345 4.345 4.807 -0.462 RESID 317 (H): C 176.465 176.465 175.901 0.564 RESID 317 (H): CA 59.380 59.380 57.126 2.254 RESID 317 (H): CB 31.189 31.189 29.601 1.589 RESID 317 (H): H 8.891 8.891 8.600 0.291 RESID 318 (C): N 115.749 115.749 116.627 -0.878 RESID 318 (C): HA 4.807 4.807 4.634 0.173 RESID 318 (C): C 176.936 176.936 176.253 0.683 RESID 318 (C): CA 58.169 58.169 59.766 -1.597 RESID 318 (C): CB 31.785 31.785 27.180 4.605 RESID 318 (C): H 8.094 8.094 8.363 -0.269 RESID 319 (K): N 120.183 120.183 120.325 -0.142 RESID 319 (K): HA 3.868 3.868 3.976 -0.108 RESID 319 (K): C 174.533 174.533 177.324 -2.791 RESID 319 (K): CA 57.782 57.782 59.572 -1.790 RESID 319 (K): CB 28.852 28.852 32.057 -3.205 RESID 319 (K): H 7.884 7.884 8.220 -0.336 RESID 320 (D): N 117.957 117.957 116.394 1.563 RESID 320 (D): HA 4.191 4.191 4.516 -0.325 RESID 320 (D): C 178.069 178.069 176.377 1.692 RESID 320 (D): CA 54.638 54.638 55.939 -1.301 RESID 320 (D): CB 38.718 38.718 41.001 -2.283 RESID 320 (D): H 8.844 8.844 8.127 0.717 RESID 321 (D): N 119.171 119.171 119.533 -0.362 RESID 321 (D): HA 4.568 4.568 4.704 -0.136 RESID 321 (D): C 176.983 176.983 177.411 -0.428 RESID 321 (D): CA 53.959 53.959 53.374 0.584 RESID 321 (D): CB 41.291 41.291 41.777 -0.486 RESID 321 (D): H 7.226 7.226 7.493 -0.267 RESID 322 (V): N 122.636 122.636 127.642 -5.006 RESID 322 (V): C 176.983 176.983 175.874 1.109 RESID 322 (V): CA 63.794 63.794 64.744 -0.950 RESID 322 (V): CB 31.488 31.488 32.401 -0.913 RESID 322 (V): H 8.079 8.079 8.719 -0.640 RESID 323 (N): N 118.101 118.101 114.398 3.703 RESID 323 (N): HA 4.671 4.671 4.500 0.171 RESID 323 (N): C 175.688 175.688 175.196 0.492 RESID 323 (N): CA 53.924 53.924 54.538 -0.615 RESID 323 (N): CB 39.287 39.287 38.780 0.507 RESID 323 (N): H 8.498 8.498 7.948 0.550 RESID 324 (R): N 120.411 120.411 114.975 5.436 RESID 324 (R): HA 4.574 4.574 4.099 0.475 RESID 324 (R): C 173.002 173.002 174.634 -1.632 RESID 324 (R): CA 54.783 54.783 56.283 -1.500 RESID 324 (R): CB 32.661 32.661 27.713 4.948 RESID 324 (R): H 7.897 7.897 7.972 -0.075 RESID 325 (L): N 124.200 124.200 117.325 6.875 RESID 325 (L): HA 4.566 4.566 4.430 0.136 RESID 325 (L): C 177.550 177.550 177.801 -0.251 RESID 325 (L): CA 55.233 55.233 54.114 1.119 RESID 325 (L): CB 42.700 42.700 42.969 -0.269 RESID 325 (L): H 8.418 8.418 7.707 0.711 RESID 326 (C): N 124.365 124.365 122.711 1.654 RESID 326 (C): HA 4.420 4.420 4.846 -0.426 RESID 326 (C): C 174.848 174.848 175.890 -1.042 RESID 326 (C): CA 60.598 60.598 57.648 2.950 RESID 326 (C): CB 32.893 32.893 25.206 7.687 RESID 326 (C): H 9.215 9.215 8.674 0.541 RESID 327 (R): N 127.129 127.129 121.146 5.983 RESID 327 (R): HA 4.791 4.791 4.070 0.721 RESID 327 (R): C 175.106 175.106 177.411 -2.305 RESID 327 (R): CA 56.547 56.547 59.215 -2.668 RESID 327 (R): CB 29.630 29.630 29.759 -0.129 RESID 327 (R): H 8.855 8.855 8.094 0.761 RESID 328 (V): N 123.248 123.248 117.623 5.625 RESID 328 (V): HA 4.114 4.114 3.939 0.175 RESID 328 (V): C 177.635 177.635 177.991 -0.356 RESID 328 (V): CA 65.668 65.668 66.644 -0.976 RESID 328 (V): CB 32.453 32.453 32.280 0.173 RESID 328 (V): H 9.050 9.050 7.832 1.218 RESID 329 (C): N 117.849 117.849 115.215 2.634 RESID 329 (C): HA 4.916 4.916 4.282 0.634 RESID 329 (C): C 174.962 174.962 175.241 -0.279 RESID 329 (C): CA 58.384 58.384 59.923 -1.539 RESID 329 (C): CB 31.908 31.908 25.553 6.355 RESID 329 (C): H 8.320 8.320 8.466 -0.146 RESID 330 (A): N 130.848 130.848 120.260 10.588 RESID 330 (A): HA 4.605 4.605 4.799 -0.194 RESID 330 (A): C 174.152 174.152 176.636 -2.484 RESID 330 (A): CA 50.381 50.381 49.865 0.516 RESID 330 (A): CB 19.355 19.355 21.453 -2.098 RESID 330 (A): H 7.037 7.037 8.065 -1.028 RESID 331 (C): N 118.828 118.828 117.742 1.086 RESID 331 (C): HA 4.685 4.685 4.586 0.099 RESID 331 (C): C 178.081 178.081 176.239 1.842 RESID 331 (C): CA 60.137 60.137 57.996 2.140 RESID 331 (C): CB 30.399 30.399 25.861 4.538 RESID 331 (C): H 7.123 7.123 8.771 -1.648 RESID 332 (H): N 127.771 127.771 124.729 3.042 RESID 332 (H): HA 4.975 4.975 4.199 0.776 RESID 332 (H): C 174.344 174.344 176.123 -1.779 RESID 332 (H): CA 52.809 52.809 59.889 -7.080 RESID 332 (H): CB 29.382 29.382 29.906 -0.524 RESID 332 (H): H 9.637 9.637 9.017 0.620 RESID 333 (L): N 118.473 118.473 118.232 0.241 RESID 333 (L): HA 4.561 4.561 4.048 0.513 RESID 333 (L): C 176.573 176.573 177.568 -0.995 RESID 333 (L): CA 56.224 56.224 57.132 -0.908 RESID 333 (L): CB 43.247 43.247 41.420 1.827 RESID 333 (L): H 8.758 8.758 8.021 0.738 RESID 334 (C): N 118.788 118.788 114.710 4.078 RESID 334 (C): HA 5.054 5.054 4.696 0.358 RESID 334 (C): C 176.956 176.956 175.438 1.518 RESID 334 (C): CA 59.022 59.022 59.010 0.012 RESID 334 (C): CB 32.409 32.409 29.053 3.356 RESID 334 (C): H 8.342 8.342 7.588 0.754 RESID 335 (G): N 116.131 116.131 109.504 6.627 RESID 335 (G): C 175.028 175.028 174.282 0.746 RESID 335 (G): CA 45.784 45.784 45.579 0.205 RESID 335 (G): H 8.567 8.567 8.615 -0.048 RESID 336 (G): N 111.667 111.667 109.289 2.378 RESID 336 (G): C 174.381 174.381 173.594 0.787 RESID 336 (G): CA 45.024 45.024 44.702 0.322 RESID 336 (G): H 9.545 9.545 7.433 2.112 RESID 337 (R): N 119.315 119.315 118.956 0.359 RESID 337 (R): HA 4.013 4.013 4.050 -0.037 RESID 337 (R): C 175.474 175.474 175.173 0.301 RESID 337 (R): CA 47.132 47.132 57.196 -10.064 RESID 337 (R): CB 31.363 31.363 29.467 1.896 RESID 337 (R): H 8.787 8.787 8.674 0.113 RESID 338 (Q): N 120.922 120.922 118.182 2.740 RESID 338 (Q): HA 4.334 4.334 4.589 -0.255 RESID 338 (Q): C 174.538 174.538 174.383 0.155 RESID 338 (Q): CA 55.736 55.736 54.548 1.188 RESID 338 (Q): CB 28.343 28.343 31.689 -3.345 RESID 338 (Q): H 9.456 9.456 7.778 1.678 RESID 339 (D): N 117.192 117.192 122.182 -4.990 RESID 339 (D): HA 4.590 4.590 5.141 -0.551 RESID 339 (D): CA 55.308 55.308 51.532 3.776 RESID 339 (D): CB 41.546 41.546 41.181 0.365 RESID 339 (D): H 9.556 9.556 8.615 0.941 RESID 340 (P): HA 4.417 4.417 4.507 -0.090 RESID 340 (P): C 177.904 177.904 177.448 0.456 RESID 340 (P): CA 65.790 65.790 64.316 1.474 RESID 340 (P): CB 31.831 31.831 31.924 -0.093 RESID 341 (D): N 114.799 114.799 117.348 -2.549 RESID 341 (D): HA 4.465 4.465 4.422 0.043 RESID 341 (D): C 176.563 176.563 176.976 -0.413 RESID 341 (D): CA 55.014 55.014 56.161 -1.147 RESID 341 (D): CB 39.451 39.451 39.880 -0.429 RESID 341 (D): H 9.060 9.060 8.525 0.535 RESID 342 (K): N 119.936 119.936 115.760 4.176 RESID 342 (K): HA 4.444 4.444 4.309 0.135 RESID 342 (K): C 175.011 175.011 176.189 -1.178 RESID 342 (K): CA 54.889 54.889 55.801 -0.912 RESID 342 (K): CB 33.051 33.051 32.605 0.446 RESID 342 (K): H 8.093 8.093 7.640 0.453 RESID 343 (Q): N 117.846 117.846 117.741 0.105 RESID 343 (Q): HA 4.414 4.414 4.407 0.007 RESID 343 (Q): C 176.382 176.382 175.171 1.211 RESID 343 (Q): CA 54.790 54.790 54.873 -0.083 RESID 343 (Q): CB 30.871 30.871 31.446 -0.575 RESID 343 (Q): H 7.118 7.118 7.221 -0.103 RESID 344 (L): N 124.170 124.170 120.617 3.553 RESID 344 (L): HA 4.940 4.940 4.705 0.235 RESID 344 (L): C 177.087 177.087 176.659 0.428 RESID 344 (L): CA 53.448 53.448 53.727 -0.279 RESID 344 (L): CB 44.172 44.172 43.045 1.127 RESID 344 (L): H 8.573 8.573 8.659 -0.086 RESID 345 (M): N 120.275 120.275 120.775 -0.500 RESID 345 (M): HA 5.429 5.429 5.418 0.011 RESID 345 (M): C 177.566 177.566 175.306 2.260 RESID 345 (M): CA 53.526 53.526 52.865 0.661 RESID 345 (M): CB 34.097 34.097 33.948 0.149 RESID 345 (M): H 8.321 8.321 9.851 -1.530 RESID 346 (C): N 126.611 126.611 124.790 1.821 RESID 346 (C): HA 5.421 5.421 5.211 0.210 RESID 346 (C): C 177.686 177.686 176.028 1.658 RESID 346 (C): CA 60.042 60.042 57.156 2.886 RESID 346 (C): CB 32.495 32.495 28.787 3.708 RESID 346 (C): H 9.213 9.213 8.662 0.551 RESID 347 (D): N 130.710 130.710 127.960 2.750 RESID 347 (D): HA 4.553 4.553 4.482 0.071 RESID 347 (D): C 175.499 175.499 177.352 -1.853 RESID 347 (D): CA 57.567 57.567 57.244 0.323 RESID 347 (D): CB 41.950 41.950 41.341 0.609 RESID 347 (D): H 9.136 9.136 8.426 0.710 RESID 348 (E): N 123.357 123.357 117.608 5.749 RESID 348 (E): HA 4.779 4.779 4.282 0.497 RESID 348 (E): C 176.674 176.674 177.402 -0.728 RESID 348 (E): CA 58.321 58.321 58.418 -0.097 RESID 348 (E): CB 30.806 30.806 30.495 0.311 RESID 348 (E): H 9.449 9.449 8.713 0.736 RESID 349 (C): N 118.590 118.590 116.028 2.562 RESID 349 (C): HA 4.754 4.754 4.802 -0.048 RESID 349 (C): C 174.187 174.187 174.344 -0.157 RESID 349 (C): CA 59.917 59.917 58.108 1.809 RESID 349 (C): CB 32.166 32.166 28.475 3.691 RESID 349 (C): H 8.471 8.471 7.682 0.789 RESID 350 (D): N 117.678 117.678 118.628 -0.950 RESID 350 (D): HA 4.550 4.550 4.410 0.140 RESID 350 (D): C 178.088 178.088 174.603 3.485 RESID 350 (D): CA 57.153 57.153 55.502 1.651 RESID 350 (D): CB 40.148 40.148 38.433 1.715 RESID 350 (D): H 7.822 7.822 8.785 -0.963 RESID 351 (M): N 118.193 118.193 115.197 2.996 RESID 351 (M): HA 4.507 4.507 5.122 -0.615 RESID 351 (M): C 172.894 172.894 174.262 -1.368 RESID 351 (M): CA 55.014 55.014 54.129 0.885 RESID 351 (M): CB 35.170 35.170 37.312 -2.143 RESID 351 (M): H 8.056 8.056 7.403 0.653 RESID 352 (A): N 123.951 123.951 122.668 1.283 RESID 352 (A): HA 5.389 5.389 5.526 -0.137 RESID 352 (A): C 177.089 177.089 176.523 0.566 RESID 352 (A): CA 50.330 50.330 50.211 0.119 RESID 352 (A): CB 21.544 21.544 20.909 0.635 RESID 352 (A): H 8.621 8.621 8.564 0.057 RESID 353 (F): N 115.173 115.173 121.059 -5.886 RESID 353 (F): HA 5.188 5.188 4.883 0.305 RESID 353 (F): C 177.117 177.117 175.901 1.216 RESID 353 (F): CA 56.573 56.573 57.093 -0.519 RESID 353 (F): CB 43.407 43.407 42.473 0.934 RESID 353 (F): H 8.905 8.905 8.193 0.712 RESID 354 (H): N 122.566 122.566 123.433 -0.867 RESID 354 (H): HA 4.622 4.622 4.734 -0.112 RESID 354 (H): C 179.720 179.720 176.892 2.828 RESID 354 (H): CA 58.605 58.605 55.718 2.887 RESID 354 (H): CB 31.209 31.209 29.706 1.503 RESID 354 (H): H 9.239 9.239 8.144 1.095 RESID 355 (I): N 116.151 116.151 118.170 -2.019 RESID 355 (I): HA 3.875 3.875 3.920 -0.045 RESID 355 (I): CA 65.438 65.438 64.666 0.772 RESID 355 (I): CB 36.392 36.392 37.063 -0.671 RESID 355 (I): H 8.717 8.717 8.555 0.162 RESID 356 (Y): N 111.152 111.152 115.474 -4.322 RESID 356 (Y): HA 4.786 4.786 4.574 0.212 RESID 356 (Y): CA 55.364 55.364 58.932 -3.568 RESID 356 (Y): CB 36.945 36.945 39.195 -2.250 RESID 356 (Y): H 6.118 6.118 8.105 -1.987 RESID 357 (C): N 122.301 122.301 117.937 4.364 RESID 357 (C): HA 4.502 4.502 3.960 0.542 RESID 357 (C): C 175.353 175.353 175.072 0.281 RESID 357 (C): CA 62.514 62.514 58.861 3.653 RESID 357 (C): CB 31.040 31.040 26.881 4.159 RESID 357 (C): H 7.545 7.545 7.857 -0.312 RESID 358 (L): N 119.271 119.271 120.406 -1.135 RESID 358 (L): HA 4.018 4.018 4.090 -0.072 RESID 358 (L): C 176.536 176.536 177.117 -0.581 RESID 358 (L): CA 55.368 55.368 55.336 0.032 RESID 358 (L): CB 44.023 44.023 42.049 1.974 RESID 358 (L): H 6.384 6.384 7.360 -0.976 RESID 359 (D): N 117.469 117.469 119.689 -2.220 RESID 359 (D): HA 3.982 3.982 4.396 -0.414 RESID 359 (D): CA 50.504 50.504 56.700 -6.196 RESID 359 (D): CB 43.625 43.625 40.297 3.328 RESID 359 (D): H 8.137 8.137 8.543 -0.406 RESID 360 (P): HA 5.182 5.182 4.597 0.585 RESID 360 (P): CA 62.121 62.121 61.241 0.880 RESID 360 (P): CB 32.976 32.976 31.814 1.162 RESID 361 (P): HA 4.451 4.451 4.365 0.086 RESID 361 (P): C 175.947 175.947 176.778 -0.831 RESID 361 (P): CA 63.213 63.213 61.923 1.290 RESID 361 (P): CB 32.327 32.327 33.050 -0.723 RESID 362 (L): N 121.220 121.220 127.045 -5.825 RESID 362 (L): HA 4.704 4.704 3.971 0.733 RESID 362 (L): C 174.885 174.885 177.377 -2.492 RESID 362 (L): CA 53.712 53.712 57.408 -3.696 RESID 362 (L): CB 43.934 43.934 42.428 1.506 RESID 362 (L): H 7.735 7.735 8.969 -1.234 RESID 363 (S): N 113.569 113.569 112.079 1.490 RESID 363 (S): HA 4.420 4.420 4.126 0.294 RESID 363 (S): C 177.973 177.973 175.024 2.949 RESID 363 (S): CA 59.368 59.368 60.475 -1.107 RESID 363 (S): CB 65.128 65.128 61.082 4.046 RESID 363 (S): H 7.487 7.487 8.750 -1.263 RESID 364 (S): N 113.569 113.569 118.813 -5.244 RESID 364 (S): HA 4.420 4.420 4.259 0.161 RESID 364 (S): C 173.611 173.611 174.824 -1.213 RESID 364 (S): CA 57.160 57.160 59.370 -2.209 RESID 364 (S): CB 65.128 65.128 63.504 1.625 RESID 364 (S): H 7.487 7.487 8.012 -0.525 RESID 365 (V): N 122.983 122.983 121.971 1.012 RESID 365 (V): HA 3.925 3.925 3.793 0.132 RESID 365 (V): CA 61.315 61.315 62.169 -0.854 RESID 365 (V): CB 32.277 32.277 31.473 0.804 RESID 365 (V): H 8.684 8.684 8.020 0.664 RESID 366 (P): HA 4.501 4.501 4.126 0.375 RESID 366 (P): C 175.100 175.100 178.256 -3.156 RESID 366 (P): CA 62.967 62.967 64.312 -1.345 RESID 366 (P): CB 32.474 32.474 31.963 0.511 RESID 367 (S): N 116.642 116.642 108.993 7.649 RESID 367 (S): HA 4.819 4.819 3.992 0.827 RESID 367 (S): C 174.431 174.431 174.862 -0.431 RESID 367 (S): CA 58.695 58.695 60.439 -1.744 RESID 367 (S): CB 63.904 63.904 62.172 1.732 RESID 367 (S): H 8.642 8.642 8.517 0.125 RESID 368 (E): N 121.189 121.189 120.580 0.609 RESID 368 (E): HA 4.342 4.342 4.073 0.269 RESID 368 (E): C 177.588 177.588 177.049 0.539 RESID 368 (E): CA 56.764 56.764 57.830 -1.065 RESID 368 (E): CB 30.733 30.733 29.734 0.999 RESID 368 (E): H 8.051 8.051 7.872 0.179 RESID 369 (D): N 120.177 120.177 117.390 2.787 RESID 369 (D): HA 4.319 4.319 4.324 -0.005 RESID 369 (D): C 176.928 176.928 175.357 1.571 RESID 369 (D): CA 55.851 55.851 55.446 0.405 RESID 369 (D): CB 42.124 42.124 40.222 1.901 RESID 369 (D): H 8.363 8.363 8.101 0.262 RESID 370 (E): N 117.951 117.951 120.225 -2.274 RESID 370 (E): HA 4.499 4.499 4.388 0.111 RESID 370 (E): C 174.983 174.983 175.696 -0.713 RESID 370 (E): CA 55.632 55.632 56.001 -0.369 RESID 370 (E): CB 31.945 31.945 30.445 1.500 RESID 370 (E): H 7.908 7.908 7.753 0.155 RESID 371 (W): N 125.695 125.695 125.178 0.517 RESID 371 (W): HA 4.577 4.577 4.510 0.067 RESID 371 (W): C 171.894 171.894 173.022 -1.128 RESID 371 (W): CA 59.831 59.831 55.902 3.929 RESID 371 (W): CB 31.112 31.112 29.856 1.256 RESID 371 (W): H 8.961 8.961 8.346 0.615 RESID 372 (Y): N 123.096 123.096 118.552 4.544 RESID 372 (Y): HA 4.315 4.315 4.333 -0.018 RESID 372 (Y): C 174.035 174.035 174.874 -0.839 RESID 372 (Y): CA 55.461 55.461 56.440 -0.979 RESID 372 (Y): CB 41.811 41.811 40.449 1.362 RESID 372 (Y): H 6.842 6.842 7.869 -1.027 RESID 373 (C): N 128.017 128.017 120.750 7.267 RESID 373 (C): HA 5.214 5.214 3.797 1.417 RESID 373 (C): CA 57.567 57.567 54.526 3.041 RESID 373 (C): CB 30.928 30.928 27.831 3.097 RESID 373 (C): H 9.314 9.314 8.135 1.179 RESID 374 (P): HA 3.951 3.951 4.032 -0.081 RESID 374 (P): C 174.243 174.243 178.525 -4.282 RESID 374 (P): CA 65.563 65.563 65.067 0.496 RESID 374 (P): CB 32.386 32.386 31.862 0.524 RESID 375 (E): N 117.112 117.112 118.375 -1.263 RESID 375 (E): HA 4.219 4.219 4.123 0.096 RESID 375 (E): C 177.141 177.141 177.457 -0.316 RESID 375 (E): CA 58.273 58.273 58.512 -0.239 RESID 375 (E): CB 30.855 30.855 29.778 1.077 RESID 375 (E): H 8.147 8.147 8.695 -0.548 RESID 376 (C): N 122.888 122.888 113.367 9.521 RESID 376 (C): HA 4.032 4.032 5.110 -1.078 RESID 376 (C): C 174.148 174.148 177.047 -2.899 RESID 376 (C): CA 62.569 62.569 57.175 5.394 RESID 376 (C): CB 31.290 31.290 28.106 3.184 RESID 376 (C): H 8.074 8.074 7.851 0.223 RESID 377 (R): N 117.953 117.953 122.365 -4.412 RESID 377 (R): HA 4.551 4.551 4.109 0.442 RESID 377 (R): C 175.244 175.244 177.317 -2.073 RESID 377 (R): CA 56.556 56.556 57.695 -1.139 RESID 377 (R): CB 30.795 30.795 29.863 0.933 RESID 377 (R): H 7.835 7.835 7.810 0.025 RESID 378 (N): N 120.113 120.113 116.807 3.306 RESID 378 (N): HA 4.878 4.878 4.730 0.148 RESID 378 (N): C 173.937 173.937 174.642 -0.705 RESID 378 (N): CA 53.317 53.317 53.395 -0.078 RESID 378 (N): CB 39.591 39.591 38.213 1.378 RESID 378 (N): H 8.200 8.200 8.081 0.119 N HA C CA CB H RESID 314 (S): 4.185 -0.281 1.885 ----- -1.666 2.153 RESID 315 (C): 3.430 -0.149 1.480 -0.124 3.950 0.459 RESID 316 (K): 3.390 0.434 -0.340 0.397 -0.724 0.178 RESID 317 (H): 5.804 -0.462 0.564 2.254 1.589 0.291 RESID 318 (C): -0.878 0.173 0.683 -1.597 4.605 -0.269 RESID 319 (K): -0.142 -0.108 -2.791 -1.790 -3.205 -0.336 RESID 320 (D): 1.563 -0.325 1.692 -1.301 -2.283 0.717 RESID 321 (D): -0.362 -0.136 -0.428 0.584 -0.486 -0.267 RESID 322 (V): -5.006 ----- 1.109 -0.950 -0.913 -0.640 RESID 323 (N): 3.703 0.171 0.492 -0.615 0.507 0.550 RESID 324 (R): 5.436 0.475 -1.632 -1.500 4.948 -0.075 RESID 325 (L): 6.875 0.136 -0.251 1.119 -0.269 0.711 RESID 326 (C): 1.654 -0.426 -1.042 2.950 7.687 0.541 RESID 327 (R): 5.983 0.721 -2.305 -2.668 -0.129 0.761 RESID 328 (V): 5.625 0.175 -0.356 -0.976 0.173 1.218 RESID 329 (C): 2.634 0.634 -0.279 -1.539 6.355 -0.146 RESID 330 (A): 10.588 -0.194 -2.484 0.516 -2.098 -1.028 RESID 331 (C): 1.086 0.099 1.842 2.140 4.538 -1.648 RESID 332 (H): 3.042 0.776 -1.779 -7.080 -0.524 0.620 RESID 333 (L): 0.241 0.513 -0.995 -0.908 1.827 0.738 RESID 334 (C): 4.078 0.358 1.518 0.012 3.356 0.754 RESID 335 (G): 6.627 ----- 0.746 0.205 ----- -0.048 RESID 336 (G): 2.378 ----- 0.787 0.322 ----- 2.112 RESID 337 (R): 0.359 -0.037 0.301 -10.064 1.896 0.113 RESID 338 (Q): 2.740 -0.255 0.155 1.188 -3.345 1.678 RESID 339 (D): -4.990 -0.551 ----- 3.776 0.365 0.941 RESID 340 (P): ----- -0.090 0.456 1.474 -0.093 ----- RESID 341 (D): -2.549 0.043 -0.413 -1.147 -0.429 0.535 RESID 342 (K): 4.176 0.135 -1.178 -0.912 0.446 0.453 RESID 343 (Q): 0.105 0.007 1.211 -0.083 -0.575 -0.103 RESID 344 (L): 3.553 0.235 0.428 -0.279 1.127 -0.086 RESID 345 (M): -0.500 0.011 2.260 0.661 0.149 -1.530 RESID 346 (C): 1.821 0.210 1.658 2.886 3.708 0.551 RESID 347 (D): 2.750 0.071 -1.853 0.323 0.609 0.710 RESID 348 (E): 5.749 0.497 -0.728 -0.097 0.311 0.736 RESID 349 (C): 2.562 -0.048 -0.157 1.809 3.691 0.789 RESID 350 (D): -0.950 0.140 3.485 1.651 1.715 -0.963 RESID 351 (M): 2.996 -0.615 -1.368 0.885 -2.143 0.653 RESID 352 (A): 1.283 -0.137 0.566 0.119 0.635 0.057 RESID 353 (F): -5.886 0.305 1.216 -0.519 0.934 0.712 RESID 354 (H): -0.867 -0.112 2.828 2.887 1.503 1.095 RESID 355 (I): -2.019 -0.045 ----- 0.772 -0.671 0.162 RESID 356 (Y): -4.322 0.212 ----- -3.568 -2.250 -1.987 RESID 357 (C): 4.364 0.542 0.281 3.653 4.159 -0.312 RESID 358 (L): -1.135 -0.072 -0.581 0.032 1.974 -0.976 RESID 359 (D): -2.220 -0.414 ----- -6.196 3.328 -0.406 RESID 360 (P): ----- 0.585 ----- 0.880 1.162 ----- RESID 361 (P): ----- 0.086 -0.831 1.290 -0.723 ----- RESID 362 (L): -5.825 0.733 -2.492 -3.696 1.506 -1.234 RESID 363 (S): 1.490 0.294 2.949 -1.107 4.046 -1.263 RESID 364 (S): -5.244 0.161 -1.213 -2.209 1.625 -0.525 RESID 365 (V): 1.012 0.132 ----- -0.854 0.804 0.664 RESID 366 (P): ----- 0.375 -3.156 -1.345 0.511 ----- RESID 367 (S): 7.649 0.827 -0.431 -1.744 1.732 0.125 RESID 368 (E): 0.609 0.269 0.539 -1.065 0.999 0.179 RESID 369 (D): 2.787 -0.005 1.571 0.405 1.901 0.262 RESID 370 (E): -2.274 0.111 -0.713 -0.369 1.500 0.155 RESID 371 (W): 0.517 0.067 -1.128 3.929 1.256 0.615 RESID 372 (Y): 4.544 -0.018 -0.839 -0.979 1.362 -1.027 RESID 373 (C): 7.267 1.417 ----- 3.041 3.097 1.179 RESID 374 (P): ----- -0.081 -4.282 0.496 0.524 ----- RESID 375 (E): -1.263 0.096 -0.316 -0.239 1.077 -0.548 RESID 376 (C): 9.521 -1.078 -2.899 5.394 3.184 0.223 RESID 377 (R): -4.412 0.442 -2.073 -1.139 0.933 0.025 RESID 378 (N): 3.306 0.148 -0.705 -0.078 1.378 0.119 DATA CS_STAT_INFO N RMS: 4.065 ppm Count: 61 Average Difference: -1.602 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 68 Average Difference: -0.125 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.604 ppm Count: 58 Average Difference: 0.161 +/- 1.610 ppm DATA CS_STAT_INFO CA RMS: 2.447 ppm Count: 65 Average Difference: 0.161 +/- 2.461 ppm DATA CS_STAT_INFO CB RMS: 2.450 ppm Count: 63 Average Difference: -1.145 +/- 2.184 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 61 Average Difference: -0.148 +/- 0.833 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.565 -0.930 RESID 312 (G): CA 44.750 44.750 44.521 0.229 RESID 312 (G): H 7.807 7.807 7.866 -0.059 RESID 314 (S): N 120.932 120.932 116.747 4.185 RESID 314 (S): HA 4.419 4.419 4.700 -0.281 RESID 314 (S): C 175.758 175.758 173.873 1.885 RESID 314 (S): CB 63.883 63.883 65.549 -1.666 RESID 314 (S): H 10.352 10.352 8.199 2.153 RESID 315 (C): N 125.726 125.726 122.296 3.430 RESID 315 (C): HA 4.654 4.654 4.803 -0.149 RESID 315 (C): C 176.726 176.726 175.246 1.480 RESID 315 (C): CA 58.228 58.228 58.352 -0.124 RESID 315 (C): CB 32.482 32.482 28.532 3.950 RESID 315 (C): H 9.204 9.204 8.745 0.459 RESID 316 (K): N 127.481 127.481 124.091 3.390 RESID 316 (K): HA 4.656 4.656 4.222 0.434 RESID 316 (K): C 177.105 177.105 177.445 -0.340 RESID 316 (K): CA 58.057 58.057 57.660 0.397 RESID 316 (K): CB 32.344 32.344 33.068 -0.724 RESID 316 (K): H 8.945 8.945 8.767 0.178 RESID 317 (H): N 122.050 122.050 116.246 5.804 RESID 317 (H): HA 4.345 4.345 4.807 -0.462 RESID 317 (H): C 176.465 176.465 175.901 0.564 RESID 317 (H): CA 59.380 59.380 57.126 2.254 RESID 317 (H): CB 31.189 31.189 29.601 1.589 RESID 317 (H): H 8.891 8.891 8.600 0.291 RESID 318 (C): N 115.749 115.749 116.627 -0.878 RESID 318 (C): HA 4.807 4.807 4.634 0.173 RESID 318 (C): C 176.936 176.936 176.253 0.683 RESID 318 (C): CA 58.169 58.169 59.766 -1.597 RESID 318 (C): CB 31.785 31.785 27.180 4.605 RESID 318 (C): H 8.094 8.094 8.363 -0.269 RESID 319 (K): N 120.183 120.183 120.325 -0.142 RESID 319 (K): HA 3.868 3.868 3.976 -0.108 RESID 319 (K): C 174.533 174.533 177.324 -2.791 RESID 319 (K): CA 57.782 57.782 59.572 -1.790 RESID 319 (K): CB 28.852 28.852 32.057 -3.205 RESID 319 (K): H 7.884 7.884 8.220 -0.336 RESID 320 (D): N 117.957 117.957 116.394 1.563 RESID 320 (D): HA 4.191 4.191 4.516 -0.325 RESID 320 (D): C 178.069 178.069 176.377 1.692 RESID 320 (D): CA 54.638 54.638 55.939 -1.301 RESID 320 (D): CB 38.718 38.718 41.001 -2.283 RESID 320 (D): H 8.844 8.844 8.127 0.717 RESID 321 (D): N 119.171 119.171 119.533 -0.362 RESID 321 (D): HA 4.568 4.568 4.704 -0.136 RESID 321 (D): C 176.983 176.983 177.411 -0.428 RESID 321 (D): CA 53.959 53.959 53.374 0.584 RESID 321 (D): CB 41.291 41.291 41.777 -0.486 RESID 321 (D): H 7.226 7.226 7.493 -0.267 RESID 322 (V): N 122.636 122.636 127.642 -5.006 RESID 322 (V): C 176.983 176.983 175.874 1.109 RESID 322 (V): CA 63.794 63.794 64.744 -0.950 RESID 322 (V): CB 31.488 31.488 32.401 -0.913 RESID 322 (V): H 8.079 8.079 8.719 -0.640 RESID 323 (N): N 118.101 118.101 114.398 3.703 RESID 323 (N): HA 4.671 4.671 4.500 0.171 RESID 323 (N): C 175.688 175.688 175.196 0.492 RESID 323 (N): CA 53.924 53.924 54.538 -0.615 RESID 323 (N): CB 39.287 39.287 38.780 0.507 RESID 323 (N): H 8.498 8.498 7.948 0.550 RESID 324 (R): N 120.411 120.411 114.975 5.436 RESID 324 (R): HA 4.574 4.574 4.099 0.475 RESID 324 (R): C 173.002 173.002 174.634 -1.632 RESID 324 (R): CA 54.783 54.783 56.283 -1.500 RESID 324 (R): CB 32.661 32.661 27.713 4.948 RESID 324 (R): H 7.897 7.897 7.972 -0.075 RESID 325 (L): N 124.200 124.200 117.325 6.875 RESID 325 (L): HA 4.566 4.566 4.430 0.136 RESID 325 (L): C 177.550 177.550 177.801 -0.251 RESID 325 (L): CA 55.233 55.233 54.114 1.119 RESID 325 (L): CB 42.700 42.700 42.969 -0.269 RESID 325 (L): H 8.418 8.418 7.707 0.711 RESID 326 (C): N 124.365 124.365 122.711 1.654 RESID 326 (C): HA 4.420 4.420 4.846 -0.426 RESID 326 (C): C 174.848 174.848 175.890 -1.042 RESID 326 (C): CA 60.598 60.598 57.648 2.950 RESID 326 (C): CB 32.893 32.893 25.206 7.687 RESID 326 (C): H 9.215 9.215 8.674 0.541 RESID 327 (R): N 127.129 127.129 121.146 5.983 RESID 327 (R): HA 4.791 4.791 4.070 0.721 RESID 327 (R): C 175.106 175.106 177.411 -2.305 RESID 327 (R): CA 56.547 56.547 59.215 -2.668 RESID 327 (R): CB 29.630 29.630 29.759 -0.129 RESID 327 (R): H 8.855 8.855 8.094 0.761 RESID 328 (V): N 123.248 123.248 117.623 5.625 RESID 328 (V): HA 4.114 4.114 3.939 0.175 RESID 328 (V): C 177.635 177.635 177.991 -0.356 RESID 328 (V): CA 65.668 65.668 66.644 -0.976 RESID 328 (V): CB 32.453 32.453 32.280 0.173 RESID 328 (V): H 9.050 9.050 7.832 1.218 RESID 329 (C): N 117.849 117.849 115.215 2.634 RESID 329 (C): HA 4.916 4.916 4.282 0.634 RESID 329 (C): C 174.962 174.962 175.241 -0.279 RESID 329 (C): CA 58.384 58.384 59.923 -1.539 RESID 329 (C): CB 31.908 31.908 25.553 6.355 RESID 329 (C): H 8.320 8.320 8.466 -0.146 RESID 330 (A): N 130.848 130.848 120.260 10.588 RESID 330 (A): HA 4.605 4.605 4.799 -0.194 RESID 330 (A): C 174.152 174.152 176.636 -2.484 RESID 330 (A): CA 50.381 50.381 49.865 0.516 RESID 330 (A): CB 19.355 19.355 21.453 -2.098 RESID 330 (A): H 7.037 7.037 8.065 -1.028 RESID 331 (C): N 118.828 118.828 117.742 1.086 RESID 331 (C): HA 4.685 4.685 4.586 0.099 RESID 331 (C): C 178.081 178.081 176.239 1.842 RESID 331 (C): CA 60.137 60.137 57.996 2.140 RESID 331 (C): CB 30.399 30.399 25.861 4.538 RESID 331 (C): H 7.123 7.123 8.771 -1.648 RESID 332 (H): N 127.771 127.771 124.729 3.042 RESID 332 (H): HA 4.975 4.975 4.199 0.776 RESID 332 (H): C 174.344 174.344 176.123 -1.779 RESID 332 (H): CA 52.809 52.809 59.889 -7.080 RESID 332 (H): CB 29.382 29.382 29.906 -0.524 RESID 332 (H): H 9.637 9.637 9.017 0.620 RESID 333 (L): N 118.473 118.473 118.232 0.241 RESID 333 (L): HA 4.561 4.561 4.048 0.513 RESID 333 (L): C 176.573 176.573 177.568 -0.995 RESID 333 (L): CA 56.224 56.224 57.132 -0.908 RESID 333 (L): CB 43.247 43.247 41.420 1.827 RESID 333 (L): H 8.758 8.758 8.021 0.738 RESID 334 (C): N 118.788 118.788 114.710 4.078 RESID 334 (C): HA 5.054 5.054 4.696 0.358 RESID 334 (C): C 176.956 176.956 175.438 1.518 RESID 334 (C): CA 59.022 59.022 59.010 0.012 RESID 334 (C): CB 32.409 32.409 29.053 3.356 RESID 334 (C): H 8.342 8.342 7.588 0.754 RESID 335 (G): N 116.131 116.131 109.504 6.627 RESID 335 (G): C 175.028 175.028 174.282 0.746 RESID 335 (G): CA 45.784 45.784 45.579 0.205 RESID 335 (G): H 8.567 8.567 8.615 -0.048 RESID 336 (G): N 111.667 111.667 109.289 2.378 RESID 336 (G): C 174.381 174.381 173.594 0.787 RESID 336 (G): CA 45.024 45.024 44.702 0.322 RESID 336 (G): H 9.545 9.545 7.433 2.112 RESID 337 (R): N 119.315 119.315 118.956 0.359 RESID 337 (R): HA 4.013 4.013 4.050 -0.037 RESID 337 (R): C 175.474 175.474 175.173 0.301 RESID 337 (R): CA 47.132 47.132 57.196 -10.064 RESID 337 (R): CB 31.363 31.363 29.467 1.896 RESID 337 (R): H 8.787 8.787 8.674 0.113 RESID 338 (Q): N 120.922 120.922 118.182 2.740 RESID 338 (Q): HA 4.334 4.334 4.589 -0.255 RESID 338 (Q): C 174.538 174.538 174.383 0.155 RESID 338 (Q): CA 55.736 55.736 54.548 1.188 RESID 338 (Q): CB 28.343 28.343 31.689 -3.345 RESID 338 (Q): H 9.456 9.456 7.778 1.678 RESID 339 (D): N 117.192 117.192 122.182 -4.990 RESID 339 (D): HA 4.590 4.590 5.141 -0.551 RESID 339 (D): CA 55.308 55.308 51.532 3.776 RESID 339 (D): CB 41.546 41.546 41.181 0.365 RESID 339 (D): H 9.556 9.556 8.615 0.941 RESID 340 (P): HA 4.417 4.417 4.507 -0.090 RESID 340 (P): C 177.904 177.904 177.448 0.456 RESID 340 (P): CA 65.790 65.790 64.316 1.474 RESID 340 (P): CB 31.831 31.831 31.924 -0.093 RESID 341 (D): N 114.799 114.799 117.348 -2.549 RESID 341 (D): HA 4.465 4.465 4.422 0.043 RESID 341 (D): C 176.563 176.563 176.976 -0.413 RESID 341 (D): CA 55.014 55.014 56.161 -1.147 RESID 341 (D): CB 39.451 39.451 39.880 -0.429 RESID 341 (D): H 9.060 9.060 8.525 0.535 RESID 342 (K): N 119.936 119.936 115.760 4.176 RESID 342 (K): HA 4.444 4.444 4.309 0.135 RESID 342 (K): C 175.011 175.011 176.189 -1.178 RESID 342 (K): CA 54.889 54.889 55.801 -0.912 RESID 342 (K): CB 33.051 33.051 32.605 0.446 RESID 342 (K): H 8.093 8.093 7.640 0.453 RESID 343 (Q): N 117.846 117.846 117.741 0.105 RESID 343 (Q): HA 4.414 4.414 4.407 0.007 RESID 343 (Q): C 176.382 176.382 175.171 1.211 RESID 343 (Q): CA 54.790 54.790 54.873 -0.083 RESID 343 (Q): CB 30.871 30.871 31.446 -0.575 RESID 343 (Q): H 7.118 7.118 7.221 -0.103 RESID 344 (L): N 124.170 124.170 120.617 3.553 RESID 344 (L): HA 4.940 4.940 4.705 0.235 RESID 344 (L): C 177.087 177.087 176.659 0.428 RESID 344 (L): CA 53.448 53.448 53.727 -0.279 RESID 344 (L): CB 44.172 44.172 43.045 1.127 RESID 344 (L): H 8.573 8.573 8.659 -0.086 RESID 345 (M): N 120.275 120.275 120.775 -0.500 RESID 345 (M): HA 5.429 5.429 5.418 0.011 RESID 345 (M): C 177.566 177.566 175.306 2.260 RESID 345 (M): CA 53.526 53.526 52.865 0.661 RESID 345 (M): CB 34.097 34.097 33.948 0.149 RESID 345 (M): H 8.321 8.321 9.851 -1.530 RESID 346 (C): N 126.611 126.611 124.790 1.821 RESID 346 (C): HA 5.421 5.421 5.211 0.210 RESID 346 (C): C 177.686 177.686 176.028 1.658 RESID 346 (C): CA 60.042 60.042 57.156 2.886 RESID 346 (C): CB 32.495 32.495 28.787 3.708 RESID 346 (C): H 9.213 9.213 8.662 0.551 RESID 347 (D): N 130.710 130.710 127.960 2.750 RESID 347 (D): HA 4.553 4.553 4.482 0.071 RESID 347 (D): C 175.499 175.499 177.352 -1.853 RESID 347 (D): CA 57.567 57.567 57.244 0.323 RESID 347 (D): CB 41.950 41.950 41.341 0.609 RESID 347 (D): H 9.136 9.136 8.426 0.710 RESID 348 (E): N 123.357 123.357 117.608 5.749 RESID 348 (E): HA 4.779 4.779 4.282 0.497 RESID 348 (E): C 176.674 176.674 177.402 -0.728 RESID 348 (E): CA 58.321 58.321 58.418 -0.097 RESID 348 (E): CB 30.806 30.806 30.495 0.311 RESID 348 (E): H 9.449 9.449 8.713 0.736 RESID 349 (C): N 118.590 118.590 116.028 2.562 RESID 349 (C): HA 4.754 4.754 4.802 -0.048 RESID 349 (C): C 174.187 174.187 174.344 -0.157 RESID 349 (C): CA 59.917 59.917 58.108 1.809 RESID 349 (C): CB 32.166 32.166 28.475 3.691 RESID 349 (C): H 8.471 8.471 7.682 0.789 RESID 350 (D): N 117.678 117.678 118.628 -0.950 RESID 350 (D): HA 4.550 4.550 4.410 0.140 RESID 350 (D): C 178.088 178.088 174.603 3.485 RESID 350 (D): CA 57.153 57.153 55.502 1.651 RESID 350 (D): CB 40.148 40.148 38.433 1.715 RESID 350 (D): H 7.822 7.822 8.785 -0.963 RESID 351 (M): N 118.193 118.193 115.197 2.996 RESID 351 (M): HA 4.507 4.507 5.122 -0.615 RESID 351 (M): C 172.894 172.894 174.262 -1.368 RESID 351 (M): CA 55.014 55.014 54.129 0.885 RESID 351 (M): CB 35.170 35.170 37.312 -2.143 RESID 351 (M): H 8.056 8.056 7.403 0.653 RESID 352 (A): N 123.951 123.951 122.668 1.283 RESID 352 (A): HA 5.389 5.389 5.526 -0.137 RESID 352 (A): C 177.089 177.089 176.523 0.566 RESID 352 (A): CA 50.330 50.330 50.211 0.119 RESID 352 (A): CB 21.544 21.544 20.909 0.635 RESID 352 (A): H 8.621 8.621 8.564 0.057 RESID 353 (F): N 115.173 115.173 121.059 -5.886 RESID 353 (F): HA 5.188 5.188 4.883 0.305 RESID 353 (F): C 177.117 177.117 175.901 1.216 RESID 353 (F): CA 56.573 56.573 57.093 -0.519 RESID 353 (F): CB 43.407 43.407 42.473 0.934 RESID 353 (F): H 8.905 8.905 8.193 0.712 RESID 354 (H): N 122.566 122.566 123.433 -0.867 RESID 354 (H): HA 4.622 4.622 4.734 -0.112 RESID 354 (H): C 179.720 179.720 176.892 2.828 RESID 354 (H): CA 58.605 58.605 55.718 2.887 RESID 354 (H): CB 31.209 31.209 29.706 1.503 RESID 354 (H): H 9.239 9.239 8.144 1.095 RESID 355 (I): N 116.151 116.151 118.170 -2.019 RESID 355 (I): HA 3.875 3.875 3.920 -0.045 RESID 355 (I): CA 65.438 65.438 64.666 0.772 RESID 355 (I): CB 36.392 36.392 37.063 -0.671 RESID 355 (I): H 8.717 8.717 8.555 0.162 RESID 356 (Y): N 111.152 111.152 115.474 -4.322 RESID 356 (Y): HA 4.786 4.786 4.574 0.212 RESID 356 (Y): CA 55.364 55.364 58.932 -3.568 RESID 356 (Y): CB 36.945 36.945 39.195 -2.250 RESID 356 (Y): H 6.118 6.118 8.105 -1.987 RESID 357 (C): N 122.301 122.301 117.937 4.364 RESID 357 (C): HA 4.502 4.502 3.960 0.542 RESID 357 (C): C 175.353 175.353 175.072 0.281 RESID 357 (C): CA 62.514 62.514 58.861 3.653 RESID 357 (C): CB 31.040 31.040 26.881 4.159 RESID 357 (C): H 7.545 7.545 7.857 -0.312 RESID 358 (L): N 119.271 119.271 120.406 -1.135 RESID 358 (L): HA 4.018 4.018 4.090 -0.072 RESID 358 (L): C 176.536 176.536 177.117 -0.581 RESID 358 (L): CA 55.368 55.368 55.336 0.032 RESID 358 (L): CB 44.023 44.023 42.049 1.974 RESID 358 (L): H 6.384 6.384 7.360 -0.976 RESID 359 (D): N 117.469 117.469 119.689 -2.220 RESID 359 (D): HA 3.982 3.982 4.396 -0.414 RESID 359 (D): CA 50.504 50.504 56.700 -6.196 RESID 359 (D): CB 43.625 43.625 40.297 3.328 RESID 359 (D): H 8.137 8.137 8.543 -0.406 RESID 360 (P): HA 5.182 5.182 4.597 0.585 RESID 360 (P): CA 62.121 62.121 61.241 0.880 RESID 360 (P): CB 32.976 32.976 31.814 1.162 RESID 361 (P): HA 4.451 4.451 4.365 0.086 RESID 361 (P): C 175.947 175.947 176.778 -0.831 RESID 361 (P): CA 63.213 63.213 61.923 1.290 RESID 361 (P): CB 32.327 32.327 33.050 -0.723 RESID 362 (L): N 121.220 121.220 127.045 -5.825 RESID 362 (L): HA 4.704 4.704 3.971 0.733 RESID 362 (L): C 174.885 174.885 177.377 -2.492 RESID 362 (L): CA 53.712 53.712 57.408 -3.696 RESID 362 (L): CB 43.934 43.934 42.428 1.506 RESID 362 (L): H 7.735 7.735 8.969 -1.234 RESID 363 (S): N 113.569 113.569 112.079 1.490 RESID 363 (S): HA 4.420 4.420 4.126 0.294 RESID 363 (S): C 177.973 177.973 175.024 2.949 RESID 363 (S): CA 59.368 59.368 60.475 -1.107 RESID 363 (S): CB 65.128 65.128 61.082 4.046 RESID 363 (S): H 7.487 7.487 8.750 -1.263 RESID 364 (S): N 113.569 113.569 118.813 -5.244 RESID 364 (S): HA 4.420 4.420 4.259 0.161 RESID 364 (S): C 173.611 173.611 174.824 -1.213 RESID 364 (S): CA 57.160 57.160 59.370 -2.209 RESID 364 (S): CB 65.128 65.128 63.504 1.625 RESID 364 (S): H 7.487 7.487 8.012 -0.525 RESID 365 (V): N 122.983 122.983 121.971 1.012 RESID 365 (V): HA 3.925 3.925 3.793 0.132 RESID 365 (V): CA 61.315 61.315 62.169 -0.854 RESID 365 (V): CB 32.277 32.277 31.473 0.804 RESID 365 (V): H 8.684 8.684 8.020 0.664 RESID 366 (P): HA 4.501 4.501 4.126 0.375 RESID 366 (P): C 175.100 175.100 178.256 -3.156 RESID 366 (P): CA 62.967 62.967 64.312 -1.345 RESID 366 (P): CB 32.474 32.474 31.963 0.511 RESID 367 (S): N 116.642 116.642 108.993 7.649 RESID 367 (S): HA 4.819 4.819 3.992 0.827 RESID 367 (S): C 174.431 174.431 174.862 -0.431 RESID 367 (S): CA 58.695 58.695 60.439 -1.744 RESID 367 (S): CB 63.904 63.904 62.172 1.732 RESID 367 (S): H 8.642 8.642 8.517 0.125 RESID 368 (E): N 121.189 121.189 120.580 0.609 RESID 368 (E): HA 4.342 4.342 4.073 0.269 RESID 368 (E): C 177.588 177.588 177.049 0.539 RESID 368 (E): CA 56.764 56.764 57.830 -1.065 RESID 368 (E): CB 30.733 30.733 29.734 0.999 RESID 368 (E): H 8.051 8.051 7.872 0.179 RESID 369 (D): N 120.177 120.177 117.390 2.787 RESID 369 (D): HA 4.319 4.319 4.324 -0.005 RESID 369 (D): C 176.928 176.928 175.357 1.571 RESID 369 (D): CA 55.851 55.851 55.446 0.405 RESID 369 (D): CB 42.124 42.124 40.222 1.901 RESID 369 (D): H 8.363 8.363 8.101 0.262 RESID 370 (E): N 117.951 117.951 120.225 -2.274 RESID 370 (E): HA 4.499 4.499 4.388 0.111 RESID 370 (E): C 174.983 174.983 175.696 -0.713 RESID 370 (E): CA 55.632 55.632 56.001 -0.369 RESID 370 (E): CB 31.945 31.945 30.445 1.500 RESID 370 (E): H 7.908 7.908 7.753 0.155 RESID 371 (W): N 125.695 125.695 125.178 0.517 RESID 371 (W): HA 4.577 4.577 4.510 0.067 RESID 371 (W): C 171.894 171.894 173.022 -1.128 RESID 371 (W): CA 59.831 59.831 55.902 3.929 RESID 371 (W): CB 31.112 31.112 29.856 1.256 RESID 371 (W): H 8.961 8.961 8.346 0.615 RESID 372 (Y): N 123.096 123.096 118.552 4.544 RESID 372 (Y): HA 4.315 4.315 4.333 -0.018 RESID 372 (Y): C 174.035 174.035 174.874 -0.839 RESID 372 (Y): CA 55.461 55.461 56.440 -0.979 RESID 372 (Y): CB 41.811 41.811 40.449 1.362 RESID 372 (Y): H 6.842 6.842 7.869 -1.027 RESID 373 (C): N 128.017 128.017 120.750 7.267 RESID 373 (C): HA 5.214 5.214 3.797 1.417 RESID 373 (C): CA 57.567 57.567 54.526 3.041 RESID 373 (C): CB 30.928 30.928 27.831 3.097 RESID 373 (C): H 9.314 9.314 8.135 1.179 RESID 374 (P): HA 3.951 3.951 4.032 -0.081 RESID 374 (P): C 174.243 174.243 178.525 -4.282 RESID 374 (P): CA 65.563 65.563 65.067 0.496 RESID 374 (P): CB 32.386 32.386 31.862 0.524 RESID 375 (E): N 117.112 117.112 118.375 -1.263 RESID 375 (E): HA 4.219 4.219 4.123 0.096 RESID 375 (E): C 177.141 177.141 177.457 -0.316 RESID 375 (E): CA 58.273 58.273 58.512 -0.239 RESID 375 (E): CB 30.855 30.855 29.778 1.077 RESID 375 (E): H 8.147 8.147 8.695 -0.548 RESID 376 (C): N 122.888 122.888 113.367 9.521 RESID 376 (C): HA 4.032 4.032 5.110 -1.078 RESID 376 (C): C 174.148 174.148 177.047 -2.899 RESID 376 (C): CA 62.569 62.569 57.175 5.394 RESID 376 (C): CB 31.290 31.290 28.106 3.184 RESID 376 (C): H 8.074 8.074 7.851 0.223 RESID 377 (R): N 117.953 117.953 122.365 -4.412 RESID 377 (R): HA 4.551 4.551 4.109 0.442 RESID 377 (R): C 175.244 175.244 177.317 -2.073 RESID 377 (R): CA 56.556 56.556 57.695 -1.139 RESID 377 (R): CB 30.795 30.795 29.863 0.933 RESID 377 (R): H 7.835 7.835 7.810 0.025 RESID 378 (N): N 120.113 120.113 116.807 3.306 RESID 378 (N): HA 4.878 4.878 4.730 0.148 RESID 378 (N): C 173.937 173.937 174.642 -0.705 RESID 378 (N): CA 53.317 53.317 53.395 -0.078 RESID 378 (N): CB 39.591 39.591 38.213 1.378 RESID 378 (N): H 8.200 8.200 8.081 0.119 N HA C CA CB H RESID 314 (S): 4.185 -0.281 1.885 ----- -1.666 2.153 RESID 315 (C): 3.430 -0.149 1.480 -0.124 3.950 0.459 RESID 316 (K): 3.390 0.434 -0.340 0.397 -0.724 0.178 RESID 317 (H): 5.804 -0.462 0.564 2.254 1.589 0.291 RESID 318 (C): -0.878 0.173 0.683 -1.597 4.605 -0.269 RESID 319 (K): -0.142 -0.108 -2.791 -1.790 -3.205 -0.336 RESID 320 (D): 1.563 -0.325 1.692 -1.301 -2.283 0.717 RESID 321 (D): -0.362 -0.136 -0.428 0.584 -0.486 -0.267 RESID 322 (V): -5.006 ----- 1.109 -0.950 -0.913 -0.640 RESID 323 (N): 3.703 0.171 0.492 -0.615 0.507 0.550 RESID 324 (R): 5.436 0.475 -1.632 -1.500 4.948 -0.075 RESID 325 (L): 6.875 0.136 -0.251 1.119 -0.269 0.711 RESID 326 (C): 1.654 -0.426 -1.042 2.950 7.687 0.541 RESID 327 (R): 5.983 0.721 -2.305 -2.668 -0.129 0.761 RESID 328 (V): 5.625 0.175 -0.356 -0.976 0.173 1.218 RESID 329 (C): 2.634 0.634 -0.279 -1.539 6.355 -0.146 RESID 330 (A): 10.588 -0.194 -2.484 0.516 -2.098 -1.028 RESID 331 (C): 1.086 0.099 1.842 2.140 4.538 -1.648 RESID 332 (H): 3.042 0.776 -1.779 -7.080 -0.524 0.620 RESID 333 (L): 0.241 0.513 -0.995 -0.908 1.827 0.738 RESID 334 (C): 4.078 0.358 1.518 0.012 3.356 0.754 RESID 335 (G): 6.627 ----- 0.746 0.205 ----- -0.048 RESID 336 (G): 2.378 ----- 0.787 0.322 ----- 2.112 RESID 337 (R): 0.359 -0.037 0.301 -10.064 1.896 0.113 RESID 338 (Q): 2.740 -0.255 0.155 1.188 -3.345 1.678 RESID 339 (D): -4.990 -0.551 ----- 3.776 0.365 0.941 RESID 340 (P): ----- -0.090 0.456 1.474 -0.093 ----- RESID 341 (D): -2.549 0.043 -0.413 -1.147 -0.429 0.535 RESID 342 (K): 4.176 0.135 -1.178 -0.912 0.446 0.453 RESID 343 (Q): 0.105 0.007 1.211 -0.083 -0.575 -0.103 RESID 344 (L): 3.553 0.235 0.428 -0.279 1.127 -0.086 RESID 345 (M): -0.500 0.011 2.260 0.661 0.149 -1.530 RESID 346 (C): 1.821 0.210 1.658 2.886 3.708 0.551 RESID 347 (D): 2.750 0.071 -1.853 0.323 0.609 0.710 RESID 348 (E): 5.749 0.497 -0.728 -0.097 0.311 0.736 RESID 349 (C): 2.562 -0.048 -0.157 1.809 3.691 0.789 RESID 350 (D): -0.950 0.140 3.485 1.651 1.715 -0.963 RESID 351 (M): 2.996 -0.615 -1.368 0.885 -2.143 0.653 RESID 352 (A): 1.283 -0.137 0.566 0.119 0.635 0.057 RESID 353 (F): -5.886 0.305 1.216 -0.519 0.934 0.712 RESID 354 (H): -0.867 -0.112 2.828 2.887 1.503 1.095 RESID 355 (I): -2.019 -0.045 ----- 0.772 -0.671 0.162 RESID 356 (Y): -4.322 0.212 ----- -3.568 -2.250 -1.987 RESID 357 (C): 4.364 0.542 0.281 3.653 4.159 -0.312 RESID 358 (L): -1.135 -0.072 -0.581 0.032 1.974 -0.976 RESID 359 (D): -2.220 -0.414 ----- -6.196 3.328 -0.406 RESID 360 (P): ----- 0.585 ----- 0.880 1.162 ----- RESID 361 (P): ----- 0.086 -0.831 1.290 -0.723 ----- RESID 362 (L): -5.825 0.733 -2.492 -3.696 1.506 -1.234 RESID 363 (S): 1.490 0.294 2.949 -1.107 4.046 -1.263 RESID 364 (S): -5.244 0.161 -1.213 -2.209 1.625 -0.525 RESID 365 (V): 1.012 0.132 ----- -0.854 0.804 0.664 RESID 366 (P): ----- 0.375 -3.156 -1.345 0.511 ----- RESID 367 (S): 7.649 0.827 -0.431 -1.744 1.732 0.125 RESID 368 (E): 0.609 0.269 0.539 -1.065 0.999 0.179 RESID 369 (D): 2.787 -0.005 1.571 0.405 1.901 0.262 RESID 370 (E): -2.274 0.111 -0.713 -0.369 1.500 0.155 RESID 371 (W): 0.517 0.067 -1.128 3.929 1.256 0.615 RESID 372 (Y): 4.544 -0.018 -0.839 -0.979 1.362 -1.027 RESID 373 (C): 7.267 1.417 ----- 3.041 3.097 1.179 RESID 374 (P): ----- -0.081 -4.282 0.496 0.524 ----- RESID 375 (E): -1.263 0.096 -0.316 -0.239 1.077 -0.548 RESID 376 (C): 9.521 -1.078 -2.899 5.394 3.184 0.223 RESID 377 (R): -4.412 0.442 -2.073 -1.139 0.933 0.025 RESID 378 (N): 3.306 0.148 -0.705 -0.078 1.378 0.119 DATA CS_STAT_INFO N RMS: 4.065 ppm Count: 61 Average Difference: -1.602 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 68 Average Difference: -0.125 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.604 ppm Count: 58 Average Difference: 0.161 +/- 1.610 ppm DATA CS_STAT_INFO CA RMS: 2.447 ppm Count: 65 Average Difference: 0.161 +/- 2.461 ppm DATA CS_STAT_INFO CB RMS: 2.450 ppm Count: 63 Average Difference: -1.145 +/- 2.184 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 61 Average Difference: -0.148 +/- 0.833 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.969 -2.334 RESID 312 (G): CA 44.750 44.750 44.735 0.015 RESID 312 (G): H 7.807 7.807 7.865 -0.058 RESID 314 (S): N 120.932 120.932 115.095 5.837 RESID 314 (S): HA 4.419 4.419 4.241 0.178 RESID 314 (S): C 175.758 175.758 174.493 1.265 RESID 314 (S): CB 63.883 63.883 63.459 0.424 RESID 314 (S): H 10.352 10.352 8.435 1.917 RESID 315 (C): N 125.726 125.726 120.568 5.158 RESID 315 (C): HA 4.654 4.654 4.587 0.067 RESID 315 (C): C 176.726 176.726 175.560 1.166 RESID 315 (C): CA 58.228 58.228 58.615 -0.387 RESID 315 (C): CB 32.482 32.482 27.636 4.846 RESID 315 (C): H 9.204 9.204 8.172 1.032 RESID 316 (K): N 127.481 127.481 124.629 2.852 RESID 316 (K): HA 4.656 4.656 4.232 0.424 RESID 316 (K): C 177.105 177.105 177.149 -0.044 RESID 316 (K): CA 58.057 58.057 57.642 0.415 RESID 316 (K): CB 32.344 32.344 33.081 -0.737 RESID 316 (K): H 8.945 8.945 8.654 0.291 RESID 317 (H): N 122.050 122.050 115.877 6.173 RESID 317 (H): HA 4.345 4.345 4.854 -0.509 RESID 317 (H): C 176.465 176.465 175.771 0.694 RESID 317 (H): CA 59.380 59.380 56.556 2.824 RESID 317 (H): CB 31.189 31.189 30.165 1.024 RESID 317 (H): H 8.891 8.891 8.547 0.344 RESID 318 (C): N 115.749 115.749 116.107 -0.358 RESID 318 (C): HA 4.807 4.807 4.809 -0.002 RESID 318 (C): C 176.936 176.936 175.469 1.467 RESID 318 (C): CA 58.169 58.169 58.916 -0.747 RESID 318 (C): CB 31.785 31.785 27.797 3.988 RESID 318 (C): H 8.094 8.094 8.232 -0.138 RESID 319 (K): N 120.183 120.183 119.503 0.680 RESID 319 (K): HA 3.868 3.868 4.005 -0.137 RESID 319 (K): C 174.533 174.533 177.092 -2.559 RESID 319 (K): CA 57.782 57.782 59.138 -1.356 RESID 319 (K): CB 28.852 28.852 32.143 -3.291 RESID 319 (K): H 7.884 7.884 8.141 -0.257 RESID 320 (D): N 117.957 117.957 118.113 -0.156 RESID 320 (D): HA 4.191 4.191 4.547 -0.356 RESID 320 (D): C 178.069 178.069 176.447 1.622 RESID 320 (D): CA 54.638 54.638 56.048 -1.410 RESID 320 (D): CB 38.718 38.718 40.821 -2.103 RESID 320 (D): H 8.844 8.844 8.260 0.584 RESID 321 (D): N 119.171 119.171 117.383 1.788 RESID 321 (D): HA 4.568 4.568 4.695 -0.127 RESID 321 (D): C 176.983 176.983 176.999 -0.016 RESID 321 (D): CA 53.959 53.959 53.445 0.514 RESID 321 (D): CB 41.291 41.291 42.585 -1.294 RESID 321 (D): H 7.226 7.226 7.732 -0.506 RESID 322 (V): N 122.636 122.636 117.298 5.338 RESID 322 (V): C 176.983 176.983 176.436 0.547 RESID 322 (V): CA 63.794 63.794 63.877 -0.083 RESID 322 (V): CB 31.488 31.488 31.753 -0.265 RESID 322 (V): H 8.079 8.079 8.429 -0.350 RESID 323 (N): N 118.101 118.101 116.833 1.268 RESID 323 (N): HA 4.671 4.671 4.469 0.202 RESID 323 (N): C 175.688 175.688 175.379 0.309 RESID 323 (N): CA 53.924 53.924 54.694 -0.770 RESID 323 (N): CB 39.287 39.287 36.663 2.624 RESID 323 (N): H 8.498 8.498 8.082 0.416 RESID 324 (R): N 120.411 120.411 118.620 1.791 RESID 324 (R): HA 4.574 4.574 4.090 0.484 RESID 324 (R): C 173.002 173.002 175.970 -2.968 RESID 324 (R): CA 54.783 54.783 57.835 -3.052 RESID 324 (R): CB 32.661 32.661 30.531 2.130 RESID 324 (R): H 7.897 7.897 8.439 -0.542 RESID 325 (L): N 124.200 124.200 117.572 6.628 RESID 325 (L): HA 4.566 4.566 4.733 -0.167 RESID 325 (L): C 177.550 177.550 176.165 1.385 RESID 325 (L): CA 55.233 55.233 53.750 1.483 RESID 325 (L): CB 42.700 42.700 43.707 -1.007 RESID 325 (L): H 8.418 8.418 7.329 1.089 RESID 326 (C): N 124.365 124.365 119.417 4.948 RESID 326 (C): HA 4.420 4.420 4.646 -0.226 RESID 326 (C): C 174.848 174.848 176.023 -1.175 RESID 326 (C): CA 60.598 60.598 59.313 1.285 RESID 326 (C): CB 32.893 32.893 28.739 4.154 RESID 326 (C): H 9.215 9.215 9.208 0.007 RESID 327 (R): N 127.129 127.129 119.786 7.343 RESID 327 (R): HA 4.791 4.791 3.814 0.977 RESID 327 (R): C 175.106 175.106 177.300 -2.194 RESID 327 (R): CA 56.547 56.547 59.570 -3.023 RESID 327 (R): CB 29.630 29.630 28.613 1.017 RESID 327 (R): H 8.855 8.855 7.560 1.295 RESID 328 (V): N 123.248 123.248 118.641 4.607 RESID 328 (V): HA 4.114 4.114 3.807 0.307 RESID 328 (V): C 177.635 177.635 177.349 0.286 RESID 328 (V): CA 65.668 65.668 66.836 -1.168 RESID 328 (V): CB 32.453 32.453 31.937 0.516 RESID 328 (V): H 9.050 9.050 8.683 0.367 RESID 329 (C): N 117.849 117.849 113.009 4.840 RESID 329 (C): HA 4.916 4.916 4.620 0.296 RESID 329 (C): C 174.962 174.962 174.557 0.405 RESID 329 (C): CA 58.384 58.384 58.160 0.224 RESID 329 (C): CB 31.908 31.908 26.779 5.129 RESID 329 (C): H 8.320 8.320 7.421 0.899 RESID 330 (A): N 130.848 130.848 120.730 10.118 RESID 330 (A): HA 4.605 4.605 4.706 -0.101 RESID 330 (A): C 174.152 174.152 177.168 -3.016 RESID 330 (A): CA 50.381 50.381 49.546 0.835 RESID 330 (A): CB 19.355 19.355 21.196 -1.841 RESID 330 (A): H 7.037 7.037 7.257 -0.220 RESID 331 (C): N 118.828 118.828 119.041 -0.213 RESID 331 (C): HA 4.685 4.685 4.803 -0.118 RESID 331 (C): C 178.081 178.081 176.553 1.528 RESID 331 (C): CA 60.137 60.137 57.995 2.142 RESID 331 (C): CB 30.399 30.399 25.373 5.026 RESID 331 (C): H 7.123 7.123 8.673 -1.550 RESID 332 (H): N 127.771 127.771 125.621 2.150 RESID 332 (H): HA 4.975 4.975 4.209 0.766 RESID 332 (H): C 174.344 174.344 174.752 -0.408 RESID 332 (H): CA 52.809 52.809 59.257 -6.448 RESID 332 (H): CB 29.382 29.382 29.622 -0.239 RESID 332 (H): H 9.637 9.637 9.012 0.625 RESID 333 (L): N 118.473 118.473 118.377 0.096 RESID 333 (L): HA 4.561 4.561 4.069 0.492 RESID 333 (L): C 176.573 176.573 177.386 -0.813 RESID 333 (L): CA 56.224 56.224 56.629 -0.405 RESID 333 (L): CB 43.247 43.247 41.607 1.640 RESID 333 (L): H 8.758 8.758 7.810 0.948 RESID 334 (C): N 118.788 118.788 114.416 4.372 RESID 334 (C): HA 5.054 5.054 4.782 0.272 RESID 334 (C): C 176.956 176.956 176.165 0.791 RESID 334 (C): CA 59.022 59.022 58.692 0.330 RESID 334 (C): CB 32.409 32.409 29.422 2.987 RESID 334 (C): H 8.342 8.342 8.056 0.286 RESID 335 (G): N 116.131 116.131 108.914 7.217 RESID 335 (G): C 175.028 175.028 174.399 0.629 RESID 335 (G): CA 45.784 45.784 45.623 0.161 RESID 335 (G): H 8.567 8.567 9.027 -0.460 RESID 336 (G): N 111.667 111.667 106.061 5.606 RESID 336 (G): C 174.381 174.381 174.712 -0.331 RESID 336 (G): CA 45.024 45.024 45.022 0.002 RESID 336 (G): H 9.545 9.545 8.094 1.451 RESID 337 (R): N 119.315 119.315 120.848 -1.533 RESID 337 (R): HA 4.013 4.013 4.052 -0.039 RESID 337 (R): C 175.474 175.474 176.635 -1.161 RESID 337 (R): CA 47.132 47.132 58.421 -11.289 RESID 337 (R): CB 31.363 31.363 30.288 1.075 RESID 337 (R): H 8.787 8.787 7.709 1.078 RESID 338 (Q): N 120.922 120.922 118.243 2.679 RESID 338 (Q): HA 4.334 4.334 4.338 -0.004 RESID 338 (Q): C 174.538 174.538 175.486 -0.948 RESID 338 (Q): CA 55.736 55.736 56.731 -0.995 RESID 338 (Q): CB 28.343 28.343 30.146 -1.803 RESID 338 (Q): H 9.456 9.456 8.047 1.409 RESID 339 (D): N 117.192 117.192 118.905 -1.713 RESID 339 (D): HA 4.590 4.590 5.083 -0.493 RESID 339 (D): CA 55.308 55.308 52.209 3.099 RESID 339 (D): CB 41.546 41.546 41.507 0.039 RESID 339 (D): H 9.556 9.556 8.663 0.893 RESID 340 (P): HA 4.417 4.417 4.626 -0.209 RESID 340 (P): C 177.904 177.904 177.450 0.454 RESID 340 (P): CA 65.790 65.790 64.604 1.186 RESID 340 (P): CB 31.831 31.831 31.878 -0.047 RESID 341 (D): N 114.799 114.799 116.635 -1.836 RESID 341 (D): HA 4.465 4.465 4.417 0.048 RESID 341 (D): C 176.563 176.563 177.113 -0.550 RESID 341 (D): CA 55.014 55.014 56.194 -1.180 RESID 341 (D): CB 39.451 39.451 39.878 -0.427 RESID 341 (D): H 9.060 9.060 8.771 0.289 RESID 342 (K): N 119.936 119.936 116.782 3.154 RESID 342 (K): HA 4.444 4.444 4.183 0.261 RESID 342 (K): C 175.011 175.011 176.083 -1.072 RESID 342 (K): CA 54.889 54.889 55.876 -0.987 RESID 342 (K): CB 33.051 33.051 31.969 1.082 RESID 342 (K): H 8.093 8.093 7.583 0.510 RESID 343 (Q): N 117.846 117.846 117.634 0.212 RESID 343 (Q): HA 4.414 4.414 4.431 -0.017 RESID 343 (Q): C 176.382 176.382 175.249 1.133 RESID 343 (Q): CA 54.790 54.790 54.850 -0.060 RESID 343 (Q): CB 30.871 30.871 31.566 -0.695 RESID 343 (Q): H 7.118 7.118 7.272 -0.154 RESID 344 (L): N 124.170 124.170 120.372 3.798 RESID 344 (L): HA 4.940 4.940 4.999 -0.059 RESID 344 (L): C 177.087 177.087 176.807 0.280 RESID 344 (L): CA 53.448 53.448 53.448 0.000 RESID 344 (L): CB 44.172 44.172 43.357 0.815 RESID 344 (L): H 8.573 8.573 8.596 -0.023 RESID 345 (M): N 120.275 120.275 120.804 -0.529 RESID 345 (M): HA 5.429 5.429 5.410 0.019 RESID 345 (M): C 177.566 177.566 175.282 2.284 RESID 345 (M): CA 53.526 53.526 52.797 0.729 RESID 345 (M): CB 34.097 34.097 34.053 0.044 RESID 345 (M): H 8.321 8.321 8.334 -0.013 RESID 346 (C): N 126.611 126.611 124.518 2.093 RESID 346 (C): HA 5.421 5.421 5.246 0.175 RESID 346 (C): C 177.686 177.686 175.778 1.908 RESID 346 (C): CA 60.042 60.042 57.270 2.772 RESID 346 (C): CB 32.495 32.495 29.694 2.801 RESID 346 (C): H 9.213 9.213 8.477 0.736 RESID 347 (D): N 130.710 130.710 127.997 2.713 RESID 347 (D): HA 4.553 4.553 4.555 -0.002 RESID 347 (D): C 175.499 175.499 177.152 -1.653 RESID 347 (D): CA 57.567 57.567 56.763 0.804 RESID 347 (D): CB 41.950 41.950 40.931 1.019 RESID 347 (D): H 9.136 9.136 8.783 0.353 RESID 348 (E): N 123.357 123.357 118.003 5.354 RESID 348 (E): HA 4.779 4.779 4.259 0.520 RESID 348 (E): C 176.674 176.674 177.697 -1.023 RESID 348 (E): CA 58.321 58.321 58.512 -0.191 RESID 348 (E): CB 30.806 30.806 30.537 0.269 RESID 348 (E): H 9.449 9.449 8.512 0.937 RESID 349 (C): N 118.590 118.590 115.661 2.929 RESID 349 (C): HA 4.754 4.754 4.812 -0.058 RESID 349 (C): C 174.187 174.187 174.353 -0.166 RESID 349 (C): CA 59.917 59.917 58.220 1.697 RESID 349 (C): CB 32.166 32.166 28.674 3.492 RESID 349 (C): H 8.471 8.471 7.809 0.662 RESID 350 (D): N 117.678 117.678 118.751 -1.073 RESID 350 (D): HA 4.550 4.550 4.407 0.143 RESID 350 (D): C 178.088 178.088 174.716 3.372 RESID 350 (D): CA 57.153 57.153 55.491 1.662 RESID 350 (D): CB 40.148 40.148 38.510 1.638 RESID 350 (D): H 7.822 7.822 8.860 -1.038 RESID 351 (M): N 118.193 118.193 115.435 2.758 RESID 351 (M): HA 4.507 4.507 5.262 -0.755 RESID 351 (M): C 172.894 172.894 174.165 -1.271 RESID 351 (M): CA 55.014 55.014 54.028 0.987 RESID 351 (M): CB 35.170 35.170 37.514 -2.344 RESID 351 (M): H 8.056 8.056 7.413 0.643 RESID 352 (A): N 123.951 123.951 122.882 1.069 RESID 352 (A): HA 5.389 5.389 5.468 -0.079 RESID 352 (A): C 177.089 177.089 176.500 0.589 RESID 352 (A): CA 50.330 50.330 50.157 0.173 RESID 352 (A): CB 21.544 21.544 20.922 0.622 RESID 352 (A): H 8.621 8.621 8.349 0.272 RESID 353 (F): N 115.173 115.173 121.262 -6.089 RESID 353 (F): HA 5.188 5.188 4.842 0.346 RESID 353 (F): C 177.117 177.117 175.950 1.167 RESID 353 (F): CA 56.573 56.573 56.952 -0.379 RESID 353 (F): CB 43.407 43.407 42.288 1.119 RESID 353 (F): H 8.905 8.905 8.179 0.726 RESID 354 (H): N 122.566 122.566 124.586 -2.020 RESID 354 (H): HA 4.622 4.622 4.678 -0.056 RESID 354 (H): C 179.720 179.720 176.865 2.855 RESID 354 (H): CA 58.605 58.605 55.885 2.720 RESID 354 (H): CB 31.209 31.209 29.731 1.478 RESID 354 (H): H 9.239 9.239 8.556 0.683 RESID 355 (I): N 116.151 116.151 117.523 -1.372 RESID 355 (I): HA 3.875 3.875 3.733 0.142 RESID 355 (I): CA 65.438 65.438 64.428 1.010 RESID 355 (I): CB 36.392 36.392 37.346 -0.954 RESID 355 (I): H 8.717 8.717 8.623 0.094 RESID 356 (Y): N 111.152 111.152 114.837 -3.685 RESID 356 (Y): HA 4.786 4.786 4.582 0.204 RESID 356 (Y): CA 55.364 55.364 58.614 -3.250 RESID 356 (Y): CB 36.945 36.945 39.292 -2.347 RESID 356 (Y): H 6.118 6.118 7.944 -1.826 RESID 357 (C): N 122.301 122.301 118.182 4.119 RESID 357 (C): HA 4.502 4.502 3.686 0.816 RESID 357 (C): C 175.353 175.353 174.952 0.401 RESID 357 (C): CA 62.514 62.514 58.419 4.095 RESID 357 (C): CB 31.040 31.040 27.187 3.853 RESID 357 (C): H 7.545 7.545 7.851 -0.306 RESID 358 (L): N 119.271 119.271 120.656 -1.385 RESID 358 (L): HA 4.018 4.018 4.114 -0.096 RESID 358 (L): C 176.536 176.536 177.429 -0.893 RESID 358 (L): CA 55.368 55.368 55.310 0.058 RESID 358 (L): CB 44.023 44.023 41.979 2.044 RESID 358 (L): H 6.384 6.384 7.445 -1.061 RESID 359 (D): N 117.469 117.469 119.732 -2.263 RESID 359 (D): HA 3.982 3.982 4.433 -0.451 RESID 359 (D): CA 50.504 50.504 56.460 -5.956 RESID 359 (D): CB 43.625 43.625 39.934 3.691 RESID 359 (D): H 8.137 8.137 8.517 -0.380 RESID 360 (P): HA 5.182 5.182 4.625 0.557 RESID 360 (P): CA 62.121 62.121 61.251 0.870 RESID 360 (P): CB 32.976 32.976 31.599 1.377 RESID 361 (P): HA 4.451 4.451 4.426 0.025 RESID 361 (P): C 175.947 175.947 176.689 -0.742 RESID 361 (P): CA 63.213 63.213 61.966 1.247 RESID 361 (P): CB 32.327 32.327 33.041 -0.714 RESID 362 (L): N 121.220 121.220 126.921 -5.701 RESID 362 (L): HA 4.704 4.704 4.062 0.642 RESID 362 (L): C 174.885 174.885 177.929 -3.044 RESID 362 (L): CA 53.712 53.712 56.989 -3.277 RESID 362 (L): CB 43.934 43.934 42.350 1.584 RESID 362 (L): H 7.735 7.735 9.129 -1.394 RESID 363 (S): N 113.569 113.569 112.814 0.755 RESID 363 (S): HA 4.420 4.420 4.080 0.340 RESID 363 (S): C 177.973 177.973 174.908 3.065 RESID 363 (S): CA 59.368 59.368 59.932 -0.564 RESID 363 (S): CB 65.128 65.128 62.240 2.888 RESID 363 (S): H 7.487 7.487 8.495 -1.008 RESID 364 (S): N 113.569 113.569 115.583 -2.014 RESID 364 (S): HA 4.420 4.420 4.409 0.011 RESID 364 (S): C 173.611 173.611 174.035 -0.424 RESID 364 (S): CA 57.160 57.160 59.058 -1.898 RESID 364 (S): CB 65.128 65.128 63.767 1.361 RESID 364 (S): H 7.487 7.487 8.060 -0.573 RESID 365 (V): N 122.983 122.983 120.089 2.894 RESID 365 (V): HA 3.925 3.925 3.752 0.173 RESID 365 (V): CA 61.315 61.315 62.089 -0.774 RESID 365 (V): CB 32.277 32.277 31.183 1.093 RESID 365 (V): H 8.684 8.684 7.907 0.777 RESID 366 (P): HA 4.501 4.501 4.252 0.249 RESID 366 (P): C 175.100 175.100 176.519 -1.419 RESID 366 (P): CA 62.967 62.967 64.416 -1.449 RESID 366 (P): CB 32.474 32.474 31.803 0.671 RESID 367 (S): N 116.642 116.642 109.358 7.284 RESID 367 (S): HA 4.819 4.819 4.564 0.255 RESID 367 (S): C 174.431 174.431 174.218 0.213 RESID 367 (S): CA 58.695 58.695 56.407 2.288 RESID 367 (S): CB 63.904 63.904 65.561 -1.657 RESID 367 (S): H 8.642 8.642 7.371 1.271 RESID 368 (E): N 121.189 121.189 119.443 1.746 RESID 368 (E): HA 4.342 4.342 4.098 0.244 RESID 368 (E): C 177.588 177.588 176.706 0.882 RESID 368 (E): CA 56.764 56.764 58.752 -1.988 RESID 368 (E): CB 30.733 30.733 29.705 1.028 RESID 368 (E): H 8.051 8.051 8.828 -0.777 RESID 369 (D): N 120.177 120.177 114.987 5.190 RESID 369 (D): HA 4.319 4.319 4.606 -0.287 RESID 369 (D): C 176.928 176.928 174.861 2.067 RESID 369 (D): CA 55.851 55.851 54.696 1.155 RESID 369 (D): CB 42.124 42.124 41.119 1.005 RESID 369 (D): H 8.363 8.363 7.717 0.646 RESID 370 (E): N 117.951 117.951 120.179 -2.228 RESID 370 (E): HA 4.499 4.499 4.144 0.355 RESID 370 (E): C 174.983 174.983 175.831 -0.848 RESID 370 (E): CA 55.632 55.632 57.730 -2.098 RESID 370 (E): CB 31.945 31.945 30.327 1.618 RESID 370 (E): H 7.908 7.908 8.187 -0.279 RESID 371 (W): N 125.695 125.695 124.287 1.408 RESID 371 (W): HA 4.577 4.577 4.409 0.168 RESID 371 (W): C 171.894 171.894 172.886 -0.992 RESID 371 (W): CA 59.831 59.831 56.565 3.266 RESID 371 (W): CB 31.112 31.112 29.861 1.250 RESID 371 (W): H 8.961 8.961 8.399 0.562 RESID 372 (Y): N 123.096 123.096 121.175 1.921 RESID 372 (Y): HA 4.315 4.315 4.406 -0.091 RESID 372 (Y): C 174.035 174.035 174.953 -0.918 RESID 372 (Y): CA 55.461 55.461 56.557 -1.096 RESID 372 (Y): CB 41.811 41.811 40.313 1.498 RESID 372 (Y): H 6.842 6.842 7.686 -0.844 RESID 373 (C): N 128.017 128.017 122.010 6.007 RESID 373 (C): HA 5.214 5.214 4.612 0.602 RESID 373 (C): CA 57.567 57.567 56.184 1.383 RESID 373 (C): CB 30.928 30.928 27.373 3.555 RESID 373 (C): H 9.314 9.314 8.576 0.738 RESID 374 (P): HA 3.951 3.951 4.077 -0.126 RESID 374 (P): C 174.243 174.243 177.903 -3.660 RESID 374 (P): CA 65.563 65.563 65.397 0.166 RESID 374 (P): CB 32.386 32.386 32.097 0.289 RESID 375 (E): N 117.112 117.112 116.907 0.205 RESID 375 (E): HA 4.219 4.219 4.218 0.001 RESID 375 (E): C 177.141 177.141 177.943 -0.802 RESID 375 (E): CA 58.273 58.273 58.702 -0.429 RESID 375 (E): CB 30.855 30.855 29.743 1.112 RESID 375 (E): H 8.147 8.147 8.884 -0.737 RESID 376 (C): N 122.888 122.888 114.433 8.455 RESID 376 (C): HA 4.032 4.032 4.714 -0.682 RESID 376 (C): C 174.148 174.148 176.361 -2.213 RESID 376 (C): CA 62.569 62.569 58.415 4.154 RESID 376 (C): CB 31.290 31.290 27.629 3.661 RESID 376 (C): H 8.074 8.074 7.667 0.407 RESID 377 (R): N 117.953 117.953 120.674 -2.721 RESID 377 (R): HA 4.551 4.551 4.268 0.283 RESID 377 (R): C 175.244 175.244 176.466 -1.222 RESID 377 (R): CA 56.556 56.556 55.699 0.857 RESID 377 (R): CB 30.795 30.795 29.584 1.211 RESID 377 (R): H 7.835 7.835 8.111 -0.276 RESID 378 (N): N 120.113 120.113 116.917 3.196 RESID 378 (N): HA 4.878 4.878 4.733 0.145 RESID 378 (N): C 173.937 173.937 174.764 -0.827 RESID 378 (N): CA 53.317 53.317 52.919 0.398 RESID 378 (N): CB 39.591 39.591 37.649 1.942 RESID 378 (N): H 8.200 8.200 8.122 0.078 N HA C CA CB H RESID 314 (S): 5.837 0.178 1.265 ----- 0.424 1.917 RESID 315 (C): 5.158 0.067 1.166 -0.387 4.846 1.032 RESID 316 (K): 2.852 0.424 -0.044 0.415 -0.737 0.291 RESID 317 (H): 6.173 -0.509 0.694 2.824 1.024 0.344 RESID 318 (C): -0.358 -0.002 1.467 -0.747 3.988 -0.138 RESID 319 (K): 0.680 -0.137 -2.559 -1.356 -3.291 -0.257 RESID 320 (D): -0.156 -0.356 1.622 -1.410 -2.103 0.584 RESID 321 (D): 1.788 -0.127 -0.016 0.514 -1.294 -0.506 RESID 322 (V): 5.338 ----- 0.547 -0.083 -0.265 -0.350 RESID 323 (N): 1.268 0.202 0.309 -0.770 2.624 0.416 RESID 324 (R): 1.791 0.484 -2.968 -3.052 2.130 -0.542 RESID 325 (L): 6.628 -0.167 1.385 1.483 -1.007 1.089 RESID 326 (C): 4.948 -0.226 -1.175 1.285 4.154 0.007 RESID 327 (R): 7.343 0.977 -2.194 -3.023 1.017 1.295 RESID 328 (V): 4.607 0.307 0.286 -1.168 0.516 0.367 RESID 329 (C): 4.840 0.296 0.405 0.224 5.129 0.899 RESID 330 (A): 10.118 -0.101 -3.016 0.835 -1.841 -0.220 RESID 331 (C): -0.213 -0.118 1.528 2.142 5.026 -1.550 RESID 332 (H): 2.150 0.766 -0.408 -6.448 -0.239 0.625 RESID 333 (L): 0.096 0.492 -0.813 -0.405 1.640 0.948 RESID 334 (C): 4.372 0.272 0.791 0.330 2.987 0.286 RESID 335 (G): 7.217 ----- 0.629 0.161 ----- -0.460 RESID 336 (G): 5.606 ----- -0.331 0.002 ----- 1.451 RESID 337 (R): -1.533 -0.039 -1.161 -11.289 1.075 1.078 RESID 338 (Q): 2.679 -0.004 -0.948 -0.995 -1.803 1.409 RESID 339 (D): -1.713 -0.493 ----- 3.099 0.039 0.893 RESID 340 (P): ----- -0.209 0.454 1.186 -0.047 ----- RESID 341 (D): -1.836 0.048 -0.550 -1.180 -0.427 0.289 RESID 342 (K): 3.154 0.261 -1.072 -0.987 1.082 0.510 RESID 343 (Q): 0.212 -0.017 1.133 -0.060 -0.695 -0.154 RESID 344 (L): 3.798 -0.059 0.280 0.000 0.815 -0.023 RESID 345 (M): -0.529 0.019 2.284 0.729 0.044 -0.013 RESID 346 (C): 2.093 0.175 1.908 2.772 2.801 0.736 RESID 347 (D): 2.713 -0.002 -1.653 0.804 1.019 0.353 RESID 348 (E): 5.354 0.520 -1.023 -0.191 0.269 0.937 RESID 349 (C): 2.929 -0.058 -0.166 1.697 3.492 0.662 RESID 350 (D): -1.073 0.143 3.372 1.662 1.638 -1.038 RESID 351 (M): 2.758 -0.755 -1.271 0.987 -2.344 0.643 RESID 352 (A): 1.069 -0.079 0.589 0.173 0.622 0.272 RESID 353 (F): -6.089 0.346 1.167 -0.379 1.119 0.726 RESID 354 (H): -2.020 -0.056 2.855 2.720 1.478 0.683 RESID 355 (I): -1.372 0.142 ----- 1.010 -0.954 0.094 RESID 356 (Y): -3.685 0.204 ----- -3.250 -2.347 -1.826 RESID 357 (C): 4.119 0.816 0.401 4.095 3.853 -0.306 RESID 358 (L): -1.385 -0.096 -0.893 0.058 2.044 -1.061 RESID 359 (D): -2.263 -0.451 ----- -5.956 3.691 -0.380 RESID 360 (P): ----- 0.557 ----- 0.870 1.377 ----- RESID 361 (P): ----- 0.025 -0.742 1.247 -0.714 ----- RESID 362 (L): -5.701 0.642 -3.044 -3.277 1.584 -1.394 RESID 363 (S): 0.755 0.340 3.065 -0.564 2.888 -1.008 RESID 364 (S): -2.014 0.011 -0.424 -1.898 1.361 -0.573 RESID 365 (V): 2.894 0.173 ----- -0.774 1.093 0.777 RESID 366 (P): ----- 0.249 -1.419 -1.449 0.671 ----- RESID 367 (S): 7.284 0.255 0.213 2.288 -1.657 1.271 RESID 368 (E): 1.746 0.244 0.882 -1.988 1.028 -0.777 RESID 369 (D): 5.190 -0.287 2.067 1.155 1.005 0.646 RESID 370 (E): -2.228 0.355 -0.848 -2.098 1.618 -0.279 RESID 371 (W): 1.408 0.168 -0.992 3.266 1.250 0.562 RESID 372 (Y): 1.921 -0.091 -0.918 -1.096 1.498 -0.844 RESID 373 (C): 6.007 0.602 ----- 1.383 3.555 0.738 RESID 374 (P): ----- -0.126 -3.660 0.166 0.289 ----- RESID 375 (E): 0.205 0.001 -0.802 -0.429 1.112 -0.737 RESID 376 (C): 8.455 -0.682 -2.213 4.154 3.661 0.407 RESID 377 (R): -2.721 0.283 -1.222 0.857 1.211 -0.276 RESID 378 (N): 3.196 0.145 -0.827 0.398 1.942 0.078 DATA CS_STAT_INFO N RMS: 3.989 ppm Count: 61 Average Difference: -1.959 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 68 Average Difference: -0.105 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.540 ppm Count: 58 Average Difference: 0.114 +/- 1.550 ppm DATA CS_STAT_INFO CA RMS: 2.417 ppm Count: 65 Average Difference: 0.149 +/- 2.432 ppm DATA CS_STAT_INFO CB RMS: 2.166 ppm Count: 63 Average Difference: -1.047 +/- 1.911 ppm DATA CS_STAT_INFO HN RMS: 0.796 ppm Count: 61 Average Difference: -0.173 +/- 0.784 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.442 -0.807 RESID 312 (G): CA 44.750 44.750 44.174 0.576 RESID 312 (G): H 7.807 7.807 7.797 0.010 RESID 314 (S): N 120.932 120.932 113.736 7.196 RESID 314 (S): HA 4.419 4.419 4.234 0.185 RESID 314 (S): C 175.758 175.758 174.826 0.932 RESID 314 (S): CB 63.883 63.883 63.206 0.677 RESID 314 (S): H 10.352 10.352 7.971 2.381 RESID 315 (C): N 125.726 125.726 120.752 4.974 RESID 315 (C): HA 4.654 4.654 4.523 0.131 RESID 315 (C): C 176.726 176.726 175.118 1.608 RESID 315 (C): CA 58.228 58.228 59.990 -1.762 RESID 315 (C): CB 32.482 32.482 27.036 5.446 RESID 315 (C): H 9.204 9.204 7.552 1.652 RESID 316 (K): N 127.481 127.481 124.865 2.616 RESID 316 (K): HA 4.656 4.656 4.353 0.303 RESID 316 (K): C 177.105 177.105 177.872 -0.767 RESID 316 (K): CA 58.057 58.057 58.320 -0.263 RESID 316 (K): CB 32.344 32.344 33.250 -0.906 RESID 316 (K): H 8.945 8.945 8.648 0.297 RESID 317 (H): N 122.050 122.050 115.785 6.265 RESID 317 (H): HA 4.345 4.345 4.712 -0.367 RESID 317 (H): C 176.465 176.465 176.417 0.048 RESID 317 (H): CA 59.380 59.380 56.477 2.903 RESID 317 (H): CB 31.189 31.189 30.180 1.009 RESID 317 (H): H 8.891 8.891 8.450 0.441 RESID 318 (C): N 115.749 115.749 116.762 -1.013 RESID 318 (C): HA 4.807 4.807 4.605 0.202 RESID 318 (C): C 176.936 176.936 175.392 1.544 RESID 318 (C): CA 58.169 58.169 59.261 -1.092 RESID 318 (C): CB 31.785 31.785 27.129 4.656 RESID 318 (C): H 8.094 8.094 8.453 -0.359 RESID 319 (K): N 120.183 120.183 119.666 0.517 RESID 319 (K): HA 3.868 3.868 4.012 -0.144 RESID 319 (K): C 174.533 174.533 177.138 -2.605 RESID 319 (K): CA 57.782 57.782 59.252 -1.470 RESID 319 (K): CB 28.852 28.852 32.364 -3.512 RESID 319 (K): H 7.884 7.884 8.178 -0.294 RESID 320 (D): N 117.957 117.957 116.399 1.558 RESID 320 (D): HA 4.191 4.191 4.563 -0.372 RESID 320 (D): C 178.069 178.069 176.772 1.297 RESID 320 (D): CA 54.638 54.638 55.670 -1.032 RESID 320 (D): CB 38.718 38.718 40.841 -2.123 RESID 320 (D): H 8.844 8.844 8.415 0.429 RESID 321 (D): N 119.171 119.171 119.421 -0.250 RESID 321 (D): HA 4.568 4.568 4.637 -0.069 RESID 321 (D): C 176.983 176.983 177.411 -0.428 RESID 321 (D): CA 53.959 53.959 53.912 0.047 RESID 321 (D): CB 41.291 41.291 41.924 -0.633 RESID 321 (D): H 7.226 7.226 7.554 -0.328 RESID 322 (V): N 122.636 122.636 120.626 2.010 RESID 322 (V): C 176.983 176.983 176.708 0.275 RESID 322 (V): CA 63.794 63.794 64.485 -0.691 RESID 322 (V): CB 31.488 31.488 32.032 -0.544 RESID 322 (V): H 8.079 8.079 8.380 -0.301 RESID 323 (N): N 118.101 118.101 114.435 3.666 RESID 323 (N): HA 4.671 4.671 4.708 -0.037 RESID 323 (N): C 175.688 175.688 174.466 1.222 RESID 323 (N): CA 53.924 53.924 53.042 0.882 RESID 323 (N): CB 39.287 39.287 38.381 0.906 RESID 323 (N): H 8.498 8.498 7.951 0.547 RESID 324 (R): N 120.411 120.411 119.980 0.431 RESID 324 (R): HA 4.574 4.574 4.236 0.338 RESID 324 (R): C 173.002 173.002 176.002 -3.000 RESID 324 (R): CA 54.783 54.783 56.345 -1.562 RESID 324 (R): CB 32.661 32.661 31.009 1.653 RESID 324 (R): H 7.897 7.897 8.220 -0.323 RESID 325 (L): N 124.200 124.200 120.231 3.969 RESID 325 (L): HA 4.566 4.566 4.294 0.272 RESID 325 (L): C 177.550 177.550 178.175 -0.625 RESID 325 (L): CA 55.233 55.233 54.764 0.469 RESID 325 (L): CB 42.700 42.700 42.462 0.238 RESID 325 (L): H 8.418 8.418 8.179 0.239 RESID 326 (C): N 124.365 124.365 124.088 0.277 RESID 326 (C): HA 4.420 4.420 4.434 -0.014 RESID 326 (C): C 174.848 174.848 176.122 -1.274 RESID 326 (C): CA 60.598 60.598 59.053 1.545 RESID 326 (C): CB 32.893 32.893 24.282 8.611 RESID 326 (C): H 9.215 9.215 8.927 0.288 RESID 327 (R): N 127.129 127.129 120.748 6.381 RESID 327 (R): HA 4.791 4.791 4.228 0.563 RESID 327 (R): C 175.106 175.106 177.824 -2.718 RESID 327 (R): CA 56.547 56.547 59.067 -2.520 RESID 327 (R): CB 29.630 29.630 29.500 0.130 RESID 327 (R): H 8.855 8.855 8.851 0.004 RESID 328 (V): N 123.248 123.248 117.606 5.642 RESID 328 (V): HA 4.114 4.114 3.831 0.283 RESID 328 (V): C 177.635 177.635 177.199 0.436 RESID 328 (V): CA 65.668 65.668 65.424 0.244 RESID 328 (V): CB 32.453 32.453 31.855 0.598 RESID 328 (V): H 9.050 9.050 7.682 1.368 RESID 329 (C): N 117.849 117.849 116.008 1.841 RESID 329 (C): HA 4.916 4.916 4.286 0.630 RESID 329 (C): C 174.962 174.962 176.128 -1.166 RESID 329 (C): CA 58.384 58.384 59.539 -1.155 RESID 329 (C): CB 31.908 31.908 25.828 6.080 RESID 329 (C): H 8.320 8.320 8.343 -0.023 RESID 330 (A): N 130.848 130.848 122.157 8.691 RESID 330 (A): HA 4.605 4.605 4.536 0.069 RESID 330 (A): C 174.152 174.152 176.349 -2.197 RESID 330 (A): CA 50.381 50.381 50.306 0.075 RESID 330 (A): CB 19.355 19.355 21.540 -2.185 RESID 330 (A): H 7.037 7.037 8.071 -1.034 RESID 331 (C): N 118.828 118.828 117.129 1.699 RESID 331 (C): HA 4.685 4.685 4.368 0.317 RESID 331 (C): C 178.081 178.081 176.554 1.527 RESID 331 (C): CA 60.137 60.137 58.729 1.408 RESID 331 (C): CB 30.399 30.399 26.441 3.958 RESID 331 (C): H 7.123 7.123 8.775 -1.652 RESID 332 (H): N 127.771 127.771 123.670 4.101 RESID 332 (H): HA 4.975 4.975 4.353 0.622 RESID 332 (H): C 174.344 174.344 175.129 -0.785 RESID 332 (H): CA 52.809 52.809 58.953 -6.144 RESID 332 (H): CB 29.382 29.382 29.674 -0.292 RESID 332 (H): H 9.637 9.637 9.159 0.478 RESID 333 (L): N 118.473 118.473 117.942 0.531 RESID 333 (L): HA 4.561 4.561 4.031 0.530 RESID 333 (L): C 176.573 176.573 177.887 -1.314 RESID 333 (L): CA 56.224 56.224 57.068 -0.844 RESID 333 (L): CB 43.247 43.247 42.312 0.935 RESID 333 (L): H 8.758 8.758 7.869 0.889 RESID 334 (C): N 118.788 118.788 115.213 3.575 RESID 334 (C): HA 5.054 5.054 4.429 0.625 RESID 334 (C): C 176.956 176.956 176.084 0.872 RESID 334 (C): CA 59.022 59.022 59.687 -0.665 RESID 334 (C): CB 32.409 32.409 27.883 4.526 RESID 334 (C): H 8.342 8.342 8.206 0.136 RESID 335 (G): N 116.131 116.131 108.623 7.508 RESID 335 (G): C 175.028 175.028 173.594 1.434 RESID 335 (G): CA 45.784 45.784 45.194 0.590 RESID 335 (G): H 8.567 8.567 8.553 0.014 RESID 336 (G): N 111.667 111.667 106.429 5.238 RESID 336 (G): C 174.381 174.381 174.739 -0.358 RESID 336 (G): CA 45.024 45.024 43.348 1.676 RESID 336 (G): H 9.545 9.545 7.377 2.168 RESID 337 (R): N 119.315 119.315 122.858 -3.543 RESID 337 (R): HA 4.013 4.013 3.972 0.041 RESID 337 (R): C 175.474 175.474 176.668 -1.194 RESID 337 (R): CA 47.132 47.132 58.375 -11.243 RESID 337 (R): CB 31.363 31.363 29.963 1.400 RESID 337 (R): H 8.787 8.787 8.684 0.103 RESID 338 (Q): N 120.922 120.922 117.477 3.445 RESID 338 (Q): HA 4.334 4.334 4.109 0.225 RESID 338 (Q): C 174.538 174.538 175.907 -1.369 RESID 338 (Q): CA 55.736 55.736 57.754 -2.018 RESID 338 (Q): CB 28.343 28.343 27.883 0.460 RESID 338 (Q): H 9.456 9.456 8.224 1.232 RESID 339 (D): N 117.192 117.192 119.927 -2.735 RESID 339 (D): HA 4.590 4.590 5.019 -0.429 RESID 339 (D): CA 55.308 55.308 51.724 3.584 RESID 339 (D): CB 41.546 41.546 40.571 0.975 RESID 339 (D): H 9.556 9.556 8.240 1.316 RESID 340 (P): HA 4.417 4.417 4.534 -0.117 RESID 340 (P): C 177.904 177.904 177.497 0.407 RESID 340 (P): CA 65.790 65.790 64.227 1.563 RESID 340 (P): CB 31.831 31.831 32.006 -0.175 RESID 341 (D): N 114.799 114.799 117.051 -2.252 RESID 341 (D): HA 4.465 4.465 4.415 0.050 RESID 341 (D): C 176.563 176.563 177.023 -0.460 RESID 341 (D): CA 55.014 55.014 55.682 -0.668 RESID 341 (D): CB 39.451 39.451 39.926 -0.475 RESID 341 (D): H 9.060 9.060 8.484 0.576 RESID 342 (K): N 119.936 119.936 117.003 2.933 RESID 342 (K): HA 4.444 4.444 4.344 0.100 RESID 342 (K): C 175.011 175.011 175.790 -0.779 RESID 342 (K): CA 54.889 54.889 55.736 -0.847 RESID 342 (K): CB 33.051 33.051 32.498 0.553 RESID 342 (K): H 8.093 8.093 7.443 0.650 RESID 343 (Q): N 117.846 117.846 117.640 0.206 RESID 343 (Q): HA 4.414 4.414 4.399 0.015 RESID 343 (Q): C 176.382 176.382 174.699 1.683 RESID 343 (Q): CA 54.790 54.790 54.826 -0.036 RESID 343 (Q): CB 30.871 30.871 31.195 -0.324 RESID 343 (Q): H 7.118 7.118 7.216 -0.098 RESID 344 (L): N 124.170 124.170 122.561 1.609 RESID 344 (L): HA 4.940 4.940 4.468 0.472 RESID 344 (L): C 177.087 177.087 175.936 1.151 RESID 344 (L): CA 53.448 53.448 54.142 -0.694 RESID 344 (L): CB 44.172 44.172 44.192 -0.020 RESID 344 (L): H 8.573 8.573 8.625 -0.052 RESID 345 (M): N 120.275 120.275 121.643 -1.368 RESID 345 (M): HA 5.429 5.429 5.330 0.099 RESID 345 (M): C 177.566 177.566 175.573 1.993 RESID 345 (M): CA 53.526 53.526 54.519 -0.993 RESID 345 (M): CB 34.097 34.097 35.281 -1.184 RESID 345 (M): H 8.321 8.321 8.398 -0.077 RESID 346 (C): N 126.611 126.611 124.972 1.639 RESID 346 (C): HA 5.421 5.421 5.225 0.196 RESID 346 (C): C 177.686 177.686 175.845 1.841 RESID 346 (C): CA 60.042 60.042 57.673 2.369 RESID 346 (C): CB 32.495 32.495 28.832 3.663 RESID 346 (C): H 9.213 9.213 8.986 0.227 RESID 347 (D): N 130.710 130.710 128.610 2.100 RESID 347 (D): HA 4.553 4.553 4.610 -0.057 RESID 347 (D): C 175.499 175.499 177.525 -2.026 RESID 347 (D): CA 57.567 57.567 56.803 0.764 RESID 347 (D): CB 41.950 41.950 41.053 0.897 RESID 347 (D): H 9.136 9.136 8.599 0.537 RESID 348 (E): N 123.357 123.357 119.036 4.321 RESID 348 (E): HA 4.779 4.779 4.292 0.487 RESID 348 (E): C 176.674 176.674 177.047 -0.373 RESID 348 (E): CA 58.321 58.321 57.857 0.464 RESID 348 (E): CB 30.806 30.806 30.229 0.577 RESID 348 (E): H 9.449 9.449 8.917 0.532 RESID 349 (C): N 118.590 118.590 112.600 5.990 RESID 349 (C): HA 4.754 4.754 4.938 -0.184 RESID 349 (C): C 174.187 174.187 174.140 0.047 RESID 349 (C): CA 59.917 59.917 57.003 2.914 RESID 349 (C): CB 32.166 32.166 29.519 2.647 RESID 349 (C): H 8.471 8.471 7.616 0.855 RESID 350 (D): N 117.678 117.678 120.325 -2.647 RESID 350 (D): HA 4.550 4.550 4.329 0.221 RESID 350 (D): C 178.088 178.088 174.727 3.361 RESID 350 (D): CA 57.153 57.153 55.554 1.599 RESID 350 (D): CB 40.148 40.148 38.328 1.820 RESID 350 (D): H 7.822 7.822 8.854 -1.032 RESID 351 (M): N 118.193 118.193 116.127 2.066 RESID 351 (M): HA 4.507 4.507 4.843 -0.336 RESID 351 (M): C 172.894 172.894 175.227 -2.333 RESID 351 (M): CA 55.014 55.014 54.593 0.421 RESID 351 (M): CB 35.170 35.170 36.709 -1.539 RESID 351 (M): H 8.056 8.056 7.487 0.569 RESID 352 (A): N 123.951 123.951 122.085 1.866 RESID 352 (A): HA 5.389 5.389 5.584 -0.195 RESID 352 (A): C 177.089 177.089 176.073 1.016 RESID 352 (A): CA 50.330 50.330 50.391 -0.061 RESID 352 (A): CB 21.544 21.544 21.402 0.142 RESID 352 (A): H 8.621 8.621 8.746 -0.125 RESID 353 (F): N 115.173 115.173 121.168 -5.995 RESID 353 (F): HA 5.188 5.188 4.882 0.306 RESID 353 (F): C 177.117 177.117 176.113 1.004 RESID 353 (F): CA 56.573 56.573 55.968 0.605 RESID 353 (F): CB 43.407 43.407 42.567 0.840 RESID 353 (F): H 8.905 8.905 8.159 0.746 RESID 354 (H): N 122.566 122.566 122.966 -0.400 RESID 354 (H): HA 4.622 4.622 4.650 -0.028 RESID 354 (H): C 179.720 179.720 177.275 2.445 RESID 354 (H): CA 58.605 58.605 56.194 2.410 RESID 354 (H): CB 31.209 31.209 29.448 1.761 RESID 354 (H): H 9.239 9.239 8.120 1.119 RESID 355 (I): N 116.151 116.151 117.923 -1.772 RESID 355 (I): HA 3.875 3.875 3.827 0.048 RESID 355 (I): CA 65.438 65.438 64.435 1.003 RESID 355 (I): CB 36.392 36.392 37.234 -0.842 RESID 355 (I): H 8.717 8.717 8.462 0.255 RESID 356 (Y): N 111.152 111.152 116.159 -5.007 RESID 356 (Y): HA 4.786 4.786 4.579 0.207 RESID 356 (Y): CA 55.364 55.364 58.949 -3.585 RESID 356 (Y): CB 36.945 36.945 39.230 -2.284 RESID 356 (Y): H 6.118 6.118 7.969 -1.851 RESID 357 (C): N 122.301 122.301 118.638 3.663 RESID 357 (C): HA 4.502 4.502 3.915 0.587 RESID 357 (C): C 175.353 175.353 174.645 0.708 RESID 357 (C): CA 62.514 62.514 58.050 4.463 RESID 357 (C): CB 31.040 31.040 25.485 5.555 RESID 357 (C): H 7.545 7.545 7.731 -0.186 RESID 358 (L): N 119.271 119.271 120.672 -1.401 RESID 358 (L): HA 4.018 4.018 4.172 -0.154 RESID 358 (L): C 176.536 176.536 177.156 -0.620 RESID 358 (L): CA 55.368 55.368 54.748 0.620 RESID 358 (L): CB 44.023 44.023 41.971 2.052 RESID 358 (L): H 6.384 6.384 7.167 -0.783 RESID 359 (D): N 117.469 117.469 119.468 -1.999 RESID 359 (D): HA 3.982 3.982 4.361 -0.379 RESID 359 (D): CA 50.504 50.504 56.027 -5.523 RESID 359 (D): CB 43.625 43.625 39.792 3.833 RESID 359 (D): H 8.137 8.137 8.554 -0.417 RESID 360 (P): HA 5.182 5.182 4.558 0.624 RESID 360 (P): CA 62.121 62.121 61.336 0.785 RESID 360 (P): CB 32.976 32.976 31.209 1.767 RESID 361 (P): HA 4.451 4.451 4.268 0.183 RESID 361 (P): C 175.947 175.947 177.691 -1.744 RESID 361 (P): CA 63.213 63.213 62.368 0.845 RESID 361 (P): CB 32.327 32.327 32.544 -0.217 RESID 362 (L): N 121.220 121.220 123.862 -2.642 RESID 362 (L): HA 4.704 4.704 4.209 0.495 RESID 362 (L): C 174.885 174.885 179.092 -4.207 RESID 362 (L): CA 53.712 53.712 57.134 -3.422 RESID 362 (L): CB 43.934 43.934 41.916 2.018 RESID 362 (L): H 7.735 7.735 8.552 -0.817 RESID 363 (S): N 113.569 113.569 111.775 1.794 RESID 363 (S): HA 4.420 4.420 4.221 0.199 RESID 363 (S): C 177.973 177.973 174.503 3.470 RESID 363 (S): CA 59.368 59.368 59.903 -0.535 RESID 363 (S): CB 65.128 65.128 62.412 2.716 RESID 363 (S): H 7.487 7.487 8.451 -0.964 RESID 364 (S): N 113.569 113.569 115.200 -1.631 RESID 364 (S): HA 4.420 4.420 4.254 0.166 RESID 364 (S): C 173.611 173.611 173.701 -0.090 RESID 364 (S): CA 57.160 57.160 59.598 -2.438 RESID 364 (S): CB 65.128 65.128 63.845 1.283 RESID 364 (S): H 7.487 7.487 7.386 0.101 RESID 365 (V): N 122.983 122.983 119.805 3.178 RESID 365 (V): HA 3.925 3.925 3.772 0.153 RESID 365 (V): CA 61.315 61.315 62.546 -1.231 RESID 365 (V): CB 32.277 32.277 30.615 1.662 RESID 365 (V): H 8.684 8.684 8.143 0.541 RESID 366 (P): HA 4.501 4.501 4.259 0.242 RESID 366 (P): C 175.100 175.100 176.792 -1.692 RESID 366 (P): CA 62.967 62.967 64.445 -1.478 RESID 366 (P): CB 32.474 32.474 32.100 0.374 RESID 367 (S): N 116.642 116.642 110.755 5.887 RESID 367 (S): HA 4.819 4.819 4.586 0.233 RESID 367 (S): C 174.431 174.431 174.908 -0.477 RESID 367 (S): CA 58.695 58.695 56.330 2.365 RESID 367 (S): CB 63.904 63.904 65.202 -1.298 RESID 367 (S): H 8.642 8.642 7.514 1.128 RESID 368 (E): N 121.189 121.189 120.907 0.282 RESID 368 (E): HA 4.342 4.342 4.055 0.287 RESID 368 (E): C 177.588 177.588 176.282 1.306 RESID 368 (E): CA 56.764 56.764 58.798 -2.034 RESID 368 (E): CB 30.733 30.733 30.017 0.716 RESID 368 (E): H 8.051 8.051 8.817 -0.766 RESID 369 (D): N 120.177 120.177 114.371 5.806 RESID 369 (D): HA 4.319 4.319 4.553 -0.234 RESID 369 (D): C 176.928 176.928 174.661 2.267 RESID 369 (D): CA 55.851 55.851 54.593 1.258 RESID 369 (D): CB 42.124 42.124 41.217 0.907 RESID 369 (D): H 8.363 8.363 7.972 0.391 RESID 370 (E): N 117.951 117.951 121.185 -3.234 RESID 370 (E): HA 4.499 4.499 4.313 0.186 RESID 370 (E): C 174.983 174.983 175.078 -0.095 RESID 370 (E): CA 55.632 55.632 56.669 -1.037 RESID 370 (E): CB 31.945 31.945 30.923 1.022 RESID 370 (E): H 7.908 7.908 7.960 -0.052 RESID 371 (W): N 125.695 125.695 124.981 0.714 RESID 371 (W): HA 4.577 4.577 4.592 -0.015 RESID 371 (W): C 171.894 171.894 172.507 -0.613 RESID 371 (W): CA 59.831 59.831 56.452 3.380 RESID 371 (W): CB 31.112 31.112 29.688 1.424 RESID 371 (W): H 8.961 8.961 8.049 0.912 RESID 372 (Y): N 123.096 123.096 120.077 3.019 RESID 372 (Y): HA 4.315 4.315 4.344 -0.029 RESID 372 (Y): C 174.035 174.035 174.876 -0.841 RESID 372 (Y): CA 55.461 55.461 55.970 -0.509 RESID 372 (Y): CB 41.811 41.811 40.411 1.400 RESID 372 (Y): H 6.842 6.842 7.833 -0.991 RESID 373 (C): N 128.017 128.017 120.814 7.203 RESID 373 (C): HA 5.214 5.214 4.215 0.999 RESID 373 (C): CA 57.567 57.567 54.816 2.751 RESID 373 (C): CB 30.928 30.928 27.869 3.059 RESID 373 (C): H 9.314 9.314 8.207 1.107 RESID 374 (P): HA 3.951 3.951 3.962 -0.011 RESID 374 (P): C 174.243 174.243 178.415 -4.172 RESID 374 (P): CA 65.563 65.563 65.799 -0.236 RESID 374 (P): CB 32.386 32.386 31.729 0.657 RESID 375 (E): N 117.112 117.112 116.923 0.189 RESID 375 (E): HA 4.219 4.219 4.066 0.153 RESID 375 (E): C 177.141 177.141 177.625 -0.484 RESID 375 (E): CA 58.273 58.273 59.028 -0.755 RESID 375 (E): CB 30.855 30.855 29.666 1.189 RESID 375 (E): H 8.147 8.147 8.241 -0.094 RESID 376 (C): N 122.888 122.888 116.512 6.376 RESID 376 (C): HA 4.032 4.032 4.390 -0.358 RESID 376 (C): C 174.148 174.148 176.694 -2.546 RESID 376 (C): CA 62.569 62.569 60.030 2.539 RESID 376 (C): CB 31.290 31.290 26.920 4.370 RESID 376 (C): H 8.074 8.074 7.479 0.595 RESID 377 (R): N 117.953 117.953 121.526 -3.573 RESID 377 (R): HA 4.551 4.551 4.042 0.509 RESID 377 (R): C 175.244 175.244 175.896 -0.652 RESID 377 (R): CA 56.556 56.556 56.642 -0.086 RESID 377 (R): CB 30.795 30.795 30.037 0.758 RESID 377 (R): H 7.835 7.835 7.881 -0.046 RESID 378 (N): N 120.113 120.113 116.321 3.792 RESID 378 (N): HA 4.878 4.878 4.283 0.595 RESID 378 (N): C 173.937 173.937 174.223 -0.286 RESID 378 (N): CA 53.317 53.317 53.809 -0.492 RESID 378 (N): CB 39.591 39.591 37.078 2.513 RESID 378 (N): H 8.200 8.200 7.654 0.546 N HA C CA CB H RESID 314 (S): 7.196 0.185 0.932 ----- 0.677 2.381 RESID 315 (C): 4.974 0.131 1.608 -1.762 5.446 1.652 RESID 316 (K): 2.616 0.303 -0.767 -0.263 -0.906 0.297 RESID 317 (H): 6.265 -0.367 0.048 2.903 1.009 0.441 RESID 318 (C): -1.013 0.202 1.544 -1.092 4.656 -0.359 RESID 319 (K): 0.517 -0.144 -2.605 -1.470 -3.512 -0.294 RESID 320 (D): 1.558 -0.372 1.297 -1.032 -2.123 0.429 RESID 321 (D): -0.250 -0.069 -0.428 0.047 -0.633 -0.328 RESID 322 (V): 2.010 ----- 0.275 -0.691 -0.544 -0.301 RESID 323 (N): 3.666 -0.037 1.222 0.882 0.906 0.547 RESID 324 (R): 0.431 0.338 -3.000 -1.562 1.653 -0.323 RESID 325 (L): 3.969 0.272 -0.625 0.469 0.238 0.239 RESID 326 (C): 0.277 -0.014 -1.274 1.545 8.611 0.288 RESID 327 (R): 6.381 0.563 -2.718 -2.520 0.130 0.004 RESID 328 (V): 5.642 0.283 0.436 0.244 0.598 1.368 RESID 329 (C): 1.841 0.630 -1.166 -1.155 6.080 -0.023 RESID 330 (A): 8.691 0.069 -2.197 0.075 -2.185 -1.034 RESID 331 (C): 1.699 0.317 1.527 1.408 3.958 -1.652 RESID 332 (H): 4.101 0.622 -0.785 -6.144 -0.292 0.478 RESID 333 (L): 0.531 0.530 -1.314 -0.844 0.935 0.889 RESID 334 (C): 3.575 0.625 0.872 -0.665 4.526 0.136 RESID 335 (G): 7.508 ----- 1.434 0.590 ----- 0.014 RESID 336 (G): 5.238 ----- -0.358 1.676 ----- 2.168 RESID 337 (R): -3.543 0.041 -1.194 -11.243 1.400 0.103 RESID 338 (Q): 3.445 0.225 -1.369 -2.018 0.460 1.232 RESID 339 (D): -2.735 -0.429 ----- 3.584 0.975 1.316 RESID 340 (P): ----- -0.117 0.407 1.563 -0.175 ----- RESID 341 (D): -2.252 0.050 -0.460 -0.668 -0.475 0.576 RESID 342 (K): 2.933 0.100 -0.779 -0.847 0.553 0.650 RESID 343 (Q): 0.206 0.015 1.683 -0.036 -0.324 -0.098 RESID 344 (L): 1.609 0.472 1.151 -0.694 -0.020 -0.052 RESID 345 (M): -1.368 0.099 1.993 -0.993 -1.184 -0.077 RESID 346 (C): 1.639 0.196 1.841 2.369 3.663 0.227 RESID 347 (D): 2.100 -0.057 -2.026 0.764 0.897 0.537 RESID 348 (E): 4.321 0.487 -0.373 0.464 0.577 0.532 RESID 349 (C): 5.990 -0.184 0.047 2.914 2.647 0.855 RESID 350 (D): -2.647 0.221 3.361 1.599 1.820 -1.032 RESID 351 (M): 2.066 -0.336 -2.333 0.421 -1.539 0.569 RESID 352 (A): 1.866 -0.195 1.016 -0.061 0.142 -0.125 RESID 353 (F): -5.995 0.306 1.004 0.605 0.840 0.746 RESID 354 (H): -0.400 -0.028 2.445 2.410 1.761 1.119 RESID 355 (I): -1.772 0.048 ----- 1.003 -0.842 0.255 RESID 356 (Y): -5.007 0.207 ----- -3.585 -2.284 -1.851 RESID 357 (C): 3.663 0.587 0.708 4.463 5.555 -0.186 RESID 358 (L): -1.401 -0.154 -0.620 0.620 2.052 -0.783 RESID 359 (D): -1.999 -0.379 ----- -5.523 3.833 -0.417 RESID 360 (P): ----- 0.624 ----- 0.785 1.767 ----- RESID 361 (P): ----- 0.183 -1.744 0.845 -0.217 ----- RESID 362 (L): -2.642 0.495 -4.207 -3.422 2.018 -0.817 RESID 363 (S): 1.794 0.199 3.470 -0.535 2.716 -0.964 RESID 364 (S): -1.631 0.166 -0.090 -2.438 1.283 0.101 RESID 365 (V): 3.178 0.153 ----- -1.231 1.662 0.541 RESID 366 (P): ----- 0.242 -1.692 -1.478 0.374 ----- RESID 367 (S): 5.887 0.233 -0.477 2.365 -1.298 1.128 RESID 368 (E): 0.282 0.287 1.306 -2.034 0.716 -0.766 RESID 369 (D): 5.806 -0.234 2.267 1.258 0.907 0.391 RESID 370 (E): -3.234 0.186 -0.095 -1.037 1.022 -0.052 RESID 371 (W): 0.714 -0.015 -0.613 3.380 1.424 0.912 RESID 372 (Y): 3.019 -0.029 -0.841 -0.509 1.400 -0.991 RESID 373 (C): 7.203 0.999 ----- 2.751 3.059 1.107 RESID 374 (P): ----- -0.011 -4.172 -0.236 0.657 ----- RESID 375 (E): 0.189 0.153 -0.484 -0.755 1.189 -0.094 RESID 376 (C): 6.376 -0.358 -2.546 2.539 4.370 0.595 RESID 377 (R): -3.573 0.509 -0.652 -0.086 0.758 -0.046 RESID 378 (N): 3.792 0.595 -0.286 -0.492 2.513 0.546 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 61 Average Difference: -1.713 +/- 3.394 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 68 Average Difference: -0.135 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.677 ppm Count: 58 Average Difference: 0.179 +/- 1.682 ppm DATA CS_STAT_INFO CA RMS: 2.396 ppm Count: 65 Average Difference: 0.185 +/- 2.408 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 63 Average Difference: -1.204 +/- 2.174 ppm DATA CS_STAT_INFO HN RMS: 0.827 ppm Count: 61 Average Difference: -0.208 +/- 0.807 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.644 -1.009 RESID 312 (G): CA 44.750 44.750 46.124 -1.374 RESID 312 (G): H 7.807 7.807 8.558 -0.751 RESID 314 (S): N 120.932 120.932 115.376 5.556 RESID 314 (S): HA 4.419 4.419 4.701 -0.282 RESID 314 (S): C 175.758 175.758 174.035 1.723 RESID 314 (S): CB 63.883 63.883 65.457 -1.574 RESID 314 (S): H 10.352 10.352 8.088 2.264 RESID 315 (C): N 125.726 125.726 122.695 3.031 RESID 315 (C): HA 4.654 4.654 4.839 -0.185 RESID 315 (C): C 176.726 176.726 175.105 1.621 RESID 315 (C): CA 58.228 58.228 58.715 -0.487 RESID 315 (C): CB 32.482 32.482 26.806 5.676 RESID 315 (C): H 9.204 9.204 8.717 0.487 RESID 316 (K): N 127.481 127.481 124.334 3.147 RESID 316 (K): HA 4.656 4.656 4.261 0.395 RESID 316 (K): C 177.105 177.105 176.974 0.131 RESID 316 (K): CA 58.057 58.057 57.754 0.303 RESID 316 (K): CB 32.344 32.344 33.105 -0.761 RESID 316 (K): H 8.945 8.945 8.747 0.198 RESID 317 (H): N 122.050 122.050 115.778 6.272 RESID 317 (H): HA 4.345 4.345 4.796 -0.452 RESID 317 (H): C 176.465 176.465 175.717 0.748 RESID 317 (H): CA 59.380 59.380 57.389 1.992 RESID 317 (H): CB 31.189 31.189 30.017 1.172 RESID 317 (H): H 8.891 8.891 8.611 0.280 RESID 318 (C): N 115.749 115.749 115.955 -0.206 RESID 318 (C): HA 4.807 4.807 4.671 0.136 RESID 318 (C): C 176.936 176.936 175.470 1.466 RESID 318 (C): CA 58.169 58.169 59.214 -1.045 RESID 318 (C): CB 31.785 31.785 27.825 3.961 RESID 318 (C): H 8.094 8.094 8.289 -0.195 RESID 319 (K): N 120.183 120.183 120.348 -0.165 RESID 319 (K): HA 3.868 3.868 3.976 -0.108 RESID 319 (K): C 174.533 174.533 177.474 -2.941 RESID 319 (K): CA 57.782 57.782 59.264 -1.482 RESID 319 (K): CB 28.852 28.852 32.152 -3.300 RESID 319 (K): H 7.884 7.884 8.097 -0.213 RESID 320 (D): N 117.957 117.957 117.092 0.865 RESID 320 (D): HA 4.191 4.191 4.454 -0.263 RESID 320 (D): C 178.069 178.069 176.133 1.936 RESID 320 (D): CA 54.638 54.638 56.066 -1.429 RESID 320 (D): CB 38.718 38.718 40.869 -2.151 RESID 320 (D): H 8.844 8.844 8.280 0.564 RESID 321 (D): N 119.171 119.171 117.989 1.182 RESID 321 (D): HA 4.568 4.568 4.856 -0.288 RESID 321 (D): C 176.983 176.983 176.602 0.381 RESID 321 (D): CA 53.959 53.959 53.416 0.542 RESID 321 (D): CB 41.291 41.291 42.495 -1.204 RESID 321 (D): H 7.226 7.226 7.380 -0.154 RESID 322 (V): N 122.636 122.636 122.651 -0.015 RESID 322 (V): C 176.983 176.983 176.656 0.327 RESID 322 (V): CA 63.794 63.794 65.328 -1.534 RESID 322 (V): CB 31.488 31.488 32.297 -0.809 RESID 322 (V): H 8.079 8.079 8.439 -0.360 RESID 323 (N): N 118.101 118.101 115.810 2.291 RESID 323 (N): HA 4.671 4.671 4.491 0.180 RESID 323 (N): C 175.688 175.688 175.343 0.345 RESID 323 (N): CA 53.924 53.924 54.284 -0.360 RESID 323 (N): CB 39.287 39.287 38.098 1.189 RESID 323 (N): H 8.498 8.498 8.343 0.155 RESID 324 (R): N 120.411 120.411 121.323 -0.912 RESID 324 (R): HA 4.574 4.574 4.289 0.285 RESID 324 (R): C 173.002 173.002 176.060 -3.058 RESID 324 (R): CA 54.783 54.783 56.014 -1.230 RESID 324 (R): CB 32.661 32.661 31.067 1.595 RESID 324 (R): H 7.897 7.897 7.457 0.440 RESID 325 (L): N 124.200 124.200 123.810 0.390 RESID 325 (L): HA 4.566 4.566 4.415 0.151 RESID 325 (L): C 177.550 177.550 177.523 0.027 RESID 325 (L): CA 55.233 55.233 54.336 0.897 RESID 325 (L): CB 42.700 42.700 42.685 0.015 RESID 325 (L): H 8.418 8.418 8.131 0.287 RESID 326 (C): N 124.365 124.365 122.112 2.253 RESID 326 (C): HA 4.420 4.420 4.477 -0.057 RESID 326 (C): C 174.848 174.848 176.048 -1.200 RESID 326 (C): CA 60.598 60.598 57.569 3.029 RESID 326 (C): CB 32.893 32.893 25.307 7.586 RESID 326 (C): H 9.215 9.215 9.188 0.027 RESID 327 (R): N 127.129 127.129 119.842 7.287 RESID 327 (R): HA 4.791 4.791 4.351 0.440 RESID 327 (R): C 175.106 175.106 176.784 -1.678 RESID 327 (R): CA 56.547 56.547 58.743 -2.196 RESID 327 (R): CB 29.630 29.630 28.442 1.188 RESID 327 (R): H 8.855 8.855 8.345 0.510 RESID 328 (V): N 123.248 123.248 117.556 5.692 RESID 328 (V): HA 4.114 4.114 3.839 0.275 RESID 328 (V): C 177.635 177.635 176.969 0.666 RESID 328 (V): CA 65.668 65.668 65.449 0.219 RESID 328 (V): CB 32.453 32.453 32.076 0.377 RESID 328 (V): H 9.050 9.050 8.082 0.968 RESID 329 (C): N 117.849 117.849 113.200 4.649 RESID 329 (C): HA 4.916 4.916 4.637 0.279 RESID 329 (C): C 174.962 174.962 175.282 -0.320 RESID 329 (C): CA 58.384 58.384 57.116 1.268 RESID 329 (C): CB 31.908 31.908 26.351 5.557 RESID 329 (C): H 8.320 8.320 7.696 0.624 RESID 330 (A): N 130.848 130.848 122.412 8.436 RESID 330 (A): HA 4.605 4.605 4.694 -0.089 RESID 330 (A): C 174.152 174.152 176.721 -2.569 RESID 330 (A): CA 50.381 50.381 50.210 0.171 RESID 330 (A): CB 19.355 19.355 21.649 -2.294 RESID 330 (A): H 7.037 7.037 8.279 -1.242 RESID 331 (C): N 118.828 118.828 117.518 1.310 RESID 331 (C): HA 4.685 4.685 4.587 0.098 RESID 331 (C): C 178.081 178.081 176.299 1.782 RESID 331 (C): CA 60.137 60.137 58.995 1.142 RESID 331 (C): CB 30.399 30.399 25.548 4.851 RESID 331 (C): H 7.123 7.123 8.714 -1.591 RESID 332 (H): N 127.771 127.771 123.913 3.858 RESID 332 (H): HA 4.975 4.975 4.238 0.737 RESID 332 (H): C 174.344 174.344 176.537 -2.193 RESID 332 (H): CA 52.809 52.809 59.456 -6.647 RESID 332 (H): CB 29.382 29.382 30.175 -0.793 RESID 332 (H): H 9.637 9.637 8.912 0.725 RESID 333 (L): N 118.473 118.473 118.280 0.193 RESID 333 (L): HA 4.561 4.561 3.969 0.592 RESID 333 (L): C 176.573 176.573 177.257 -0.684 RESID 333 (L): CA 56.224 56.224 56.931 -0.707 RESID 333 (L): CB 43.247 43.247 41.667 1.580 RESID 333 (L): H 8.758 8.758 8.010 0.748 RESID 334 (C): N 118.788 118.788 112.456 6.332 RESID 334 (C): HA 5.054 5.054 4.597 0.457 RESID 334 (C): C 176.956 176.956 175.217 1.739 RESID 334 (C): CA 59.022 59.022 57.865 1.157 RESID 334 (C): CB 32.409 32.409 29.689 2.720 RESID 334 (C): H 8.342 8.342 7.634 0.708 RESID 335 (G): N 116.131 116.131 111.549 4.582 RESID 335 (G): C 175.028 175.028 175.221 -0.193 RESID 335 (G): CA 45.784 45.784 45.616 0.168 RESID 335 (G): H 8.567 8.567 8.289 0.278 RESID 336 (G): N 111.667 111.667 107.171 4.496 RESID 336 (G): C 174.381 174.381 174.709 -0.328 RESID 336 (G): CA 45.024 45.024 44.751 0.273 RESID 336 (G): H 9.545 9.545 8.142 1.403 RESID 337 (R): N 119.315 119.315 125.611 -6.296 RESID 337 (R): HA 4.013 4.013 4.101 -0.088 RESID 337 (R): C 175.474 175.474 177.199 -1.725 RESID 337 (R): CA 47.132 47.132 57.085 -9.953 RESID 337 (R): CB 31.363 31.363 30.004 1.359 RESID 337 (R): H 8.787 8.787 8.513 0.274 RESID 338 (Q): N 120.922 120.922 119.127 1.795 RESID 338 (Q): HA 4.334 4.334 4.106 0.228 RESID 338 (Q): C 174.538 174.538 175.948 -1.410 RESID 338 (Q): CA 55.736 55.736 58.246 -2.510 RESID 338 (Q): CB 28.343 28.343 29.021 -0.678 RESID 338 (Q): H 9.456 9.456 8.333 1.123 RESID 339 (D): N 117.192 117.192 116.081 1.111 RESID 339 (D): HA 4.590 4.590 5.170 -0.580 RESID 339 (D): CA 55.308 55.308 51.984 3.324 RESID 339 (D): CB 41.546 41.546 41.840 -0.294 RESID 339 (D): H 9.556 9.556 7.922 1.634 RESID 340 (P): HA 4.417 4.417 4.227 0.190 RESID 340 (P): C 177.904 177.904 177.535 0.369 RESID 340 (P): CA 65.790 65.790 64.711 1.079 RESID 340 (P): CB 31.831 31.831 31.901 -0.070 RESID 341 (D): N 114.799 114.799 116.696 -1.897 RESID 341 (D): HA 4.465 4.465 4.352 0.113 RESID 341 (D): C 176.563 176.563 176.855 -0.292 RESID 341 (D): CA 55.014 55.014 55.777 -0.763 RESID 341 (D): CB 39.451 39.451 40.191 -0.741 RESID 341 (D): H 9.060 9.060 8.542 0.518 RESID 342 (K): N 119.936 119.936 117.352 2.584 RESID 342 (K): HA 4.444 4.444 4.190 0.254 RESID 342 (K): C 175.011 175.011 175.851 -0.840 RESID 342 (K): CA 54.889 54.889 55.998 -1.109 RESID 342 (K): CB 33.051 33.051 32.330 0.722 RESID 342 (K): H 8.093 8.093 7.646 0.447 RESID 343 (Q): N 117.846 117.846 117.382 0.464 RESID 343 (Q): HA 4.414 4.414 4.200 0.214 RESID 343 (Q): C 176.382 176.382 174.810 1.572 RESID 343 (Q): CA 54.790 54.790 54.843 -0.053 RESID 343 (Q): CB 30.871 30.871 30.588 0.283 RESID 343 (Q): H 7.118 7.118 7.088 0.029 RESID 344 (L): N 124.170 124.170 122.305 1.865 RESID 344 (L): HA 4.940 4.940 4.492 0.448 RESID 344 (L): C 177.087 177.087 176.466 0.621 RESID 344 (L): CA 53.448 53.448 54.283 -0.835 RESID 344 (L): CB 44.172 44.172 43.443 0.729 RESID 344 (L): H 8.573 8.573 8.560 0.013 RESID 345 (M): N 120.275 120.275 121.439 -1.164 RESID 345 (M): HA 5.429 5.429 5.307 0.122 RESID 345 (M): C 177.566 177.566 175.741 1.825 RESID 345 (M): CA 53.526 53.526 54.698 -1.172 RESID 345 (M): CB 34.097 34.097 34.965 -0.868 RESID 345 (M): H 8.321 8.321 8.286 0.035 RESID 346 (C): N 126.611 126.611 124.585 2.026 RESID 346 (C): HA 5.421 5.421 5.133 0.288 RESID 346 (C): C 177.686 177.686 175.868 1.818 RESID 346 (C): CA 60.042 60.042 57.314 2.728 RESID 346 (C): CB 32.495 32.495 29.590 2.905 RESID 346 (C): H 9.213 9.213 8.676 0.537 RESID 347 (D): N 130.710 130.710 127.680 3.030 RESID 347 (D): HA 4.553 4.553 4.542 0.011 RESID 347 (D): C 175.499 175.499 177.314 -1.815 RESID 347 (D): CA 57.567 57.567 56.754 0.813 RESID 347 (D): CB 41.950 41.950 40.964 0.986 RESID 347 (D): H 9.136 9.136 8.715 0.421 RESID 348 (E): N 123.357 123.357 117.961 5.396 RESID 348 (E): HA 4.779 4.779 4.272 0.507 RESID 348 (E): C 176.674 176.674 177.719 -1.045 RESID 348 (E): CA 58.321 58.321 58.511 -0.190 RESID 348 (E): CB 30.806 30.806 30.564 0.242 RESID 348 (E): H 9.449 9.449 8.456 0.993 RESID 349 (C): N 118.590 118.590 116.079 2.511 RESID 349 (C): HA 4.754 4.754 4.734 0.020 RESID 349 (C): C 174.187 174.187 174.827 -0.640 RESID 349 (C): CA 59.917 59.917 58.918 0.999 RESID 349 (C): CB 32.166 32.166 28.796 3.370 RESID 349 (C): H 8.471 8.471 7.761 0.710 RESID 350 (D): N 117.678 117.678 117.928 -0.250 RESID 350 (D): HA 4.550 4.550 4.340 0.210 RESID 350 (D): C 178.088 178.088 174.543 3.545 RESID 350 (D): CA 57.153 57.153 55.725 1.428 RESID 350 (D): CB 40.148 40.148 38.156 1.992 RESID 350 (D): H 7.822 7.822 8.931 -1.109 RESID 351 (M): N 118.193 118.193 115.048 3.145 RESID 351 (M): HA 4.507 4.507 4.881 -0.374 RESID 351 (M): C 172.894 172.894 174.850 -1.956 RESID 351 (M): CA 55.014 55.014 54.155 0.859 RESID 351 (M): CB 35.170 35.170 37.404 -2.234 RESID 351 (M): H 8.056 8.056 7.494 0.562 RESID 352 (A): N 123.951 123.951 121.836 2.115 RESID 352 (A): HA 5.389 5.389 5.506 -0.117 RESID 352 (A): C 177.089 177.089 176.727 0.362 RESID 352 (A): CA 50.330 50.330 50.394 -0.064 RESID 352 (A): CB 21.544 21.544 21.158 0.386 RESID 352 (A): H 8.621 8.621 8.373 0.248 RESID 353 (F): N 115.173 115.173 120.587 -5.414 RESID 353 (F): HA 5.188 5.188 4.817 0.371 RESID 353 (F): C 177.117 177.117 176.148 0.969 RESID 353 (F): CA 56.573 56.573 56.183 0.390 RESID 353 (F): CB 43.407 43.407 42.259 1.148 RESID 353 (F): H 8.905 8.905 8.188 0.717 RESID 354 (H): N 122.566 122.566 122.311 0.255 RESID 354 (H): HA 4.622 4.622 4.543 0.079 RESID 354 (H): C 179.720 179.720 176.743 2.977 RESID 354 (H): CA 58.605 58.605 55.584 3.021 RESID 354 (H): CB 31.209 31.209 29.867 1.342 RESID 354 (H): H 9.239 9.239 7.919 1.320 RESID 355 (I): N 116.151 116.151 117.605 -1.454 RESID 355 (I): HA 3.875 3.875 3.820 0.055 RESID 355 (I): CA 65.438 65.438 64.668 0.770 RESID 355 (I): CB 36.392 36.392 37.463 -1.071 RESID 355 (I): H 8.717 8.717 8.592 0.125 RESID 356 (Y): N 111.152 111.152 113.738 -2.586 RESID 356 (Y): HA 4.786 4.786 4.683 0.103 RESID 356 (Y): CA 55.364 55.364 57.426 -2.062 RESID 356 (Y): CB 36.945 36.945 38.306 -1.361 RESID 356 (Y): H 6.118 6.118 8.170 -2.052 RESID 357 (C): N 122.301 122.301 117.959 4.342 RESID 357 (C): HA 4.502 4.502 3.604 0.898 RESID 357 (C): C 175.353 175.353 174.941 0.412 RESID 357 (C): CA 62.514 62.514 59.252 3.262 RESID 357 (C): CB 31.040 31.040 26.920 4.120 RESID 357 (C): H 7.545 7.545 7.619 -0.074 RESID 358 (L): N 119.271 119.271 120.700 -1.429 RESID 358 (L): HA 4.018 4.018 4.079 -0.061 RESID 358 (L): C 176.536 176.536 176.653 -0.117 RESID 358 (L): CA 55.368 55.368 55.534 -0.166 RESID 358 (L): CB 44.023 44.023 41.896 2.127 RESID 358 (L): H 6.384 6.384 7.376 -0.992 RESID 359 (D): N 117.469 117.469 118.680 -1.211 RESID 359 (D): HA 3.982 3.982 4.403 -0.421 RESID 359 (D): CA 50.504 50.504 55.811 -5.307 RESID 359 (D): CB 43.625 43.625 39.278 4.347 RESID 359 (D): H 8.137 8.137 8.479 -0.342 RESID 360 (P): HA 5.182 5.182 4.611 0.571 RESID 360 (P): CA 62.121 62.121 61.000 1.121 RESID 360 (P): CB 32.976 32.976 31.579 1.397 RESID 361 (P): HA 4.451 4.451 4.462 -0.011 RESID 361 (P): C 175.947 175.947 176.775 -0.828 RESID 361 (P): CA 63.213 63.213 62.060 1.153 RESID 361 (P): CB 32.327 32.327 32.614 -0.287 RESID 362 (L): N 121.220 121.220 129.417 -8.197 RESID 362 (L): HA 4.704 4.704 4.030 0.674 RESID 362 (L): C 174.885 174.885 178.392 -3.507 RESID 362 (L): CA 53.712 53.712 57.529 -3.817 RESID 362 (L): CB 43.934 43.934 42.080 1.854 RESID 362 (L): H 7.735 7.735 8.789 -1.054 RESID 363 (S): N 113.569 113.569 111.066 2.503 RESID 363 (S): HA 4.420 4.420 4.009 0.411 RESID 363 (S): C 177.973 177.973 174.899 3.074 RESID 363 (S): CA 59.368 59.368 60.075 -0.707 RESID 363 (S): CB 65.128 65.128 62.402 2.726 RESID 363 (S): H 7.487 7.487 8.739 -1.252 RESID 364 (S): N 113.569 113.569 115.125 -1.556 RESID 364 (S): HA 4.420 4.420 4.290 0.130 RESID 364 (S): C 173.611 173.611 173.729 -0.118 RESID 364 (S): CA 57.160 57.160 59.354 -2.194 RESID 364 (S): CB 65.128 65.128 63.436 1.692 RESID 364 (S): H 7.487 7.487 8.172 -0.685 RESID 365 (V): N 122.983 122.983 120.291 2.692 RESID 365 (V): HA 3.925 3.925 3.842 0.083 RESID 365 (V): CA 61.315 61.315 61.990 -0.675 RESID 365 (V): CB 32.277 32.277 31.298 0.979 RESID 365 (V): H 8.684 8.684 7.925 0.759 RESID 366 (P): HA 4.501 4.501 4.306 0.195 RESID 366 (P): C 175.100 175.100 176.749 -1.649 RESID 366 (P): CA 62.967 62.967 64.475 -1.508 RESID 366 (P): CB 32.474 32.474 32.127 0.347 RESID 367 (S): N 116.642 116.642 110.045 6.597 RESID 367 (S): HA 4.819 4.819 4.583 0.236 RESID 367 (S): C 174.431 174.431 174.573 -0.142 RESID 367 (S): CA 58.695 58.695 56.460 2.235 RESID 367 (S): CB 63.904 63.904 65.372 -1.468 RESID 367 (S): H 8.642 8.642 7.399 1.243 RESID 368 (E): N 121.189 121.189 121.076 0.113 RESID 368 (E): HA 4.342 4.342 4.091 0.251 RESID 368 (E): C 177.588 177.588 176.668 0.920 RESID 368 (E): CA 56.764 56.764 58.743 -1.979 RESID 368 (E): CB 30.733 30.733 29.753 0.980 RESID 368 (E): H 8.051 8.051 8.845 -0.794 RESID 369 (D): N 120.177 120.177 114.990 5.187 RESID 369 (D): HA 4.319 4.319 4.659 -0.340 RESID 369 (D): C 176.928 176.928 174.938 1.990 RESID 369 (D): CA 55.851 55.851 54.446 1.405 RESID 369 (D): CB 42.124 42.124 41.920 0.204 RESID 369 (D): H 8.363 8.363 7.686 0.677 RESID 370 (E): N 117.951 117.951 118.953 -1.002 RESID 370 (E): HA 4.499 4.499 4.150 0.349 RESID 370 (E): C 174.983 174.983 175.648 -0.665 RESID 370 (E): CA 55.632 55.632 57.763 -2.131 RESID 370 (E): CB 31.945 31.945 30.248 1.697 RESID 370 (E): H 7.908 7.908 8.197 -0.289 RESID 371 (W): N 125.695 125.695 123.460 2.235 RESID 371 (W): HA 4.577 4.577 4.435 0.142 RESID 371 (W): C 171.894 171.894 172.821 -0.927 RESID 371 (W): CA 59.831 59.831 56.542 3.289 RESID 371 (W): CB 31.112 31.112 29.886 1.226 RESID 371 (W): H 8.961 8.961 7.929 1.032 RESID 372 (Y): N 123.096 123.096 121.912 1.184 RESID 372 (Y): HA 4.315 4.315 4.480 -0.165 RESID 372 (Y): C 174.035 174.035 174.851 -0.816 RESID 372 (Y): CA 55.461 55.461 56.386 -0.925 RESID 372 (Y): CB 41.811 41.811 40.728 1.083 RESID 372 (Y): H 6.842 6.842 7.606 -0.764 RESID 373 (C): N 128.017 128.017 121.762 6.255 RESID 373 (C): HA 5.214 5.214 4.572 0.642 RESID 373 (C): CA 57.567 57.567 56.300 1.267 RESID 373 (C): CB 30.928 30.928 27.310 3.618 RESID 373 (C): H 9.314 9.314 8.592 0.722 RESID 374 (P): HA 3.951 3.951 4.029 -0.078 RESID 374 (P): C 174.243 174.243 178.656 -4.413 RESID 374 (P): CA 65.563 65.563 65.311 0.252 RESID 374 (P): CB 32.386 32.386 31.897 0.489 RESID 375 (E): N 117.112 117.112 117.255 -0.143 RESID 375 (E): HA 4.219 4.219 4.162 0.057 RESID 375 (E): C 177.141 177.141 177.882 -0.741 RESID 375 (E): CA 58.273 58.273 58.749 -0.476 RESID 375 (E): CB 30.855 30.855 29.431 1.424 RESID 375 (E): H 8.147 8.147 9.020 -0.873 RESID 376 (C): N 122.888 122.888 114.546 8.342 RESID 376 (C): HA 4.032 4.032 5.010 -0.978 RESID 376 (C): C 174.148 174.148 176.903 -2.755 RESID 376 (C): CA 62.569 62.569 57.622 4.947 RESID 376 (C): CB 31.290 31.290 28.037 3.253 RESID 376 (C): H 8.074 8.074 7.863 0.211 RESID 377 (R): N 117.953 117.953 123.064 -5.111 RESID 377 (R): HA 4.551 4.551 4.065 0.486 RESID 377 (R): C 175.244 175.244 177.234 -1.990 RESID 377 (R): CA 56.556 56.556 57.590 -1.034 RESID 377 (R): CB 30.795 30.795 29.888 0.907 RESID 377 (R): H 7.835 7.835 8.399 -0.564 RESID 378 (N): N 120.113 120.113 116.508 3.605 RESID 378 (N): HA 4.878 4.878 4.667 0.211 RESID 378 (N): C 173.937 173.937 174.848 -0.911 RESID 378 (N): CA 53.317 53.317 53.405 -0.088 RESID 378 (N): CB 39.591 39.591 38.574 1.017 RESID 378 (N): H 8.200 8.200 8.105 0.095 N HA C CA CB H RESID 314 (S): 5.556 -0.282 1.723 ----- -1.574 2.264 RESID 315 (C): 3.031 -0.185 1.621 -0.487 5.676 0.487 RESID 316 (K): 3.147 0.395 0.131 0.303 -0.761 0.198 RESID 317 (H): 6.272 -0.452 0.748 1.992 1.172 0.280 RESID 318 (C): -0.206 0.136 1.466 -1.045 3.961 -0.195 RESID 319 (K): -0.165 -0.108 -2.941 -1.482 -3.300 -0.213 RESID 320 (D): 0.865 -0.263 1.936 -1.429 -2.151 0.564 RESID 321 (D): 1.182 -0.288 0.381 0.542 -1.204 -0.154 RESID 322 (V): -0.015 ----- 0.327 -1.534 -0.809 -0.360 RESID 323 (N): 2.291 0.180 0.345 -0.360 1.189 0.155 RESID 324 (R): -0.912 0.285 -3.058 -1.230 1.595 0.440 RESID 325 (L): 0.390 0.151 0.027 0.897 0.015 0.287 RESID 326 (C): 2.253 -0.057 -1.200 3.029 7.586 0.027 RESID 327 (R): 7.287 0.440 -1.678 -2.196 1.188 0.510 RESID 328 (V): 5.692 0.275 0.666 0.219 0.377 0.968 RESID 329 (C): 4.649 0.279 -0.320 1.268 5.557 0.624 RESID 330 (A): 8.436 -0.089 -2.569 0.171 -2.294 -1.242 RESID 331 (C): 1.310 0.098 1.782 1.142 4.851 -1.591 RESID 332 (H): 3.858 0.737 -2.193 -6.647 -0.793 0.725 RESID 333 (L): 0.193 0.592 -0.684 -0.707 1.580 0.748 RESID 334 (C): 6.332 0.457 1.739 1.157 2.720 0.708 RESID 335 (G): 4.582 ----- -0.193 0.168 ----- 0.278 RESID 336 (G): 4.496 ----- -0.328 0.273 ----- 1.403 RESID 337 (R): -6.296 -0.088 -1.725 -9.953 1.359 0.274 RESID 338 (Q): 1.795 0.228 -1.410 -2.510 -0.678 1.123 RESID 339 (D): 1.111 -0.580 ----- 3.324 -0.294 1.634 RESID 340 (P): ----- 0.190 0.369 1.079 -0.070 ----- RESID 341 (D): -1.897 0.113 -0.292 -0.763 -0.741 0.518 RESID 342 (K): 2.584 0.254 -0.840 -1.109 0.722 0.447 RESID 343 (Q): 0.464 0.214 1.572 -0.053 0.283 0.029 RESID 344 (L): 1.865 0.448 0.621 -0.835 0.729 0.013 RESID 345 (M): -1.164 0.122 1.825 -1.172 -0.868 0.035 RESID 346 (C): 2.026 0.288 1.818 2.728 2.905 0.537 RESID 347 (D): 3.030 0.011 -1.815 0.813 0.986 0.421 RESID 348 (E): 5.396 0.507 -1.045 -0.190 0.242 0.993 RESID 349 (C): 2.511 0.020 -0.640 0.999 3.370 0.710 RESID 350 (D): -0.250 0.210 3.545 1.428 1.992 -1.109 RESID 351 (M): 3.145 -0.374 -1.956 0.859 -2.234 0.562 RESID 352 (A): 2.115 -0.117 0.362 -0.064 0.386 0.248 RESID 353 (F): -5.414 0.371 0.969 0.390 1.148 0.717 RESID 354 (H): 0.255 0.079 2.977 3.021 1.342 1.320 RESID 355 (I): -1.454 0.055 ----- 0.770 -1.071 0.125 RESID 356 (Y): -2.586 0.103 ----- -2.062 -1.361 -2.052 RESID 357 (C): 4.342 0.898 0.412 3.262 4.120 -0.074 RESID 358 (L): -1.429 -0.061 -0.117 -0.166 2.127 -0.992 RESID 359 (D): -1.211 -0.421 ----- -5.307 4.347 -0.342 RESID 360 (P): ----- 0.571 ----- 1.121 1.397 ----- RESID 361 (P): ----- -0.011 -0.828 1.153 -0.287 ----- RESID 362 (L): -8.197 0.674 -3.507 -3.817 1.854 -1.054 RESID 363 (S): 2.503 0.411 3.074 -0.707 2.726 -1.252 RESID 364 (S): -1.556 0.130 -0.118 -2.194 1.692 -0.685 RESID 365 (V): 2.692 0.083 ----- -0.675 0.979 0.759 RESID 366 (P): ----- 0.195 -1.649 -1.508 0.347 ----- RESID 367 (S): 6.597 0.236 -0.142 2.235 -1.468 1.243 RESID 368 (E): 0.113 0.251 0.920 -1.979 0.980 -0.794 RESID 369 (D): 5.187 -0.340 1.990 1.405 0.204 0.677 RESID 370 (E): -1.002 0.349 -0.665 -2.131 1.697 -0.289 RESID 371 (W): 2.235 0.142 -0.927 3.289 1.226 1.032 RESID 372 (Y): 1.184 -0.165 -0.816 -0.925 1.083 -0.764 RESID 373 (C): 6.255 0.642 ----- 1.267 3.618 0.722 RESID 374 (P): ----- -0.078 -4.413 0.252 0.489 ----- RESID 375 (E): -0.143 0.057 -0.741 -0.476 1.424 -0.873 RESID 376 (C): 8.342 -0.978 -2.755 4.947 3.253 0.211 RESID 377 (R): -5.111 0.486 -1.990 -1.034 0.907 -0.564 RESID 378 (N): 3.605 0.211 -0.911 -0.088 1.017 0.095 DATA CS_STAT_INFO N RMS: 3.781 ppm Count: 61 Average Difference: -1.658 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 68 Average Difference: -0.138 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.684 ppm Count: 58 Average Difference: 0.192 +/- 1.688 ppm DATA CS_STAT_INFO CA RMS: 2.307 ppm Count: 65 Average Difference: 0.195 +/- 2.316 ppm DATA CS_STAT_INFO CB RMS: 2.316 ppm Count: 63 Average Difference: -1.055 +/- 2.078 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 61 Average Difference: -0.160 +/- 0.816 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 112.215 -1.580 RESID 312 (G): CA 44.750 44.750 44.955 -0.205 RESID 312 (G): H 7.807 7.807 8.321 -0.514 RESID 314 (S): N 120.932 120.932 116.890 4.042 RESID 314 (S): HA 4.419 4.419 4.632 -0.213 RESID 314 (S): C 175.758 175.758 173.665 2.093 RESID 314 (S): CB 63.883 63.883 65.294 -1.411 RESID 314 (S): H 10.352 10.352 8.314 2.038 RESID 315 (C): N 125.726 125.726 122.548 3.178 RESID 315 (C): HA 4.654 4.654 4.518 0.136 RESID 315 (C): C 176.726 176.726 175.524 1.202 RESID 315 (C): CA 58.228 58.228 58.844 -0.616 RESID 315 (C): CB 32.482 32.482 27.692 4.790 RESID 315 (C): H 9.204 9.204 8.855 0.349 RESID 316 (K): N 127.481 127.481 124.649 2.832 RESID 316 (K): HA 4.656 4.656 4.345 0.311 RESID 316 (K): C 177.105 177.105 178.086 -0.981 RESID 316 (K): CA 58.057 58.057 58.615 -0.558 RESID 316 (K): CB 32.344 32.344 33.153 -0.808 RESID 316 (K): H 8.945 8.945 8.555 0.390 RESID 317 (H): N 122.050 122.050 117.036 5.014 RESID 317 (H): HA 4.345 4.345 4.685 -0.340 RESID 317 (H): C 176.465 176.465 176.571 -0.106 RESID 317 (H): CA 59.380 59.380 57.576 1.804 RESID 317 (H): CB 31.189 31.189 30.339 0.850 RESID 317 (H): H 8.891 8.891 8.360 0.531 RESID 318 (C): N 115.749 115.749 116.515 -0.766 RESID 318 (C): HA 4.807 4.807 4.540 0.267 RESID 318 (C): C 176.936 176.936 176.291 0.645 RESID 318 (C): CA 58.169 58.169 60.733 -2.564 RESID 318 (C): CB 31.785 31.785 26.900 4.885 RESID 318 (C): H 8.094 8.094 8.604 -0.510 RESID 319 (K): N 120.183 120.183 120.447 -0.264 RESID 319 (K): HA 3.868 3.868 3.998 -0.130 RESID 319 (K): C 174.533 174.533 177.530 -2.997 RESID 319 (K): CA 57.782 57.782 59.299 -1.517 RESID 319 (K): CB 28.852 28.852 32.126 -3.274 RESID 319 (K): H 7.884 7.884 8.145 -0.261 RESID 320 (D): N 117.957 117.957 117.427 0.530 RESID 320 (D): HA 4.191 4.191 4.471 -0.280 RESID 320 (D): C 178.069 178.069 177.013 1.056 RESID 320 (D): CA 54.638 54.638 56.545 -1.907 RESID 320 (D): CB 38.718 38.718 41.146 -2.428 RESID 320 (D): H 8.844 8.844 7.894 0.950 RESID 321 (D): N 119.171 119.171 113.349 5.822 RESID 321 (D): HA 4.568 4.568 4.508 0.060 RESID 321 (D): C 176.983 176.983 176.948 0.035 RESID 321 (D): CA 53.959 53.959 54.756 -0.797 RESID 321 (D): CB 41.291 41.291 40.379 0.912 RESID 321 (D): H 7.226 7.226 7.741 -0.515 RESID 322 (V): N 122.636 122.636 121.729 0.907 RESID 322 (V): C 176.983 176.983 177.037 -0.054 RESID 322 (V): CA 63.794 63.794 64.560 -0.766 RESID 322 (V): CB 31.488 31.488 31.764 -0.276 RESID 322 (V): H 8.079 8.079 7.979 0.100 RESID 323 (N): N 118.101 118.101 114.535 3.566 RESID 323 (N): HA 4.671 4.671 4.369 0.302 RESID 323 (N): C 175.688 175.688 174.616 1.072 RESID 323 (N): CA 53.924 53.924 54.149 -0.225 RESID 323 (N): CB 39.287 39.287 38.175 1.113 RESID 323 (N): H 8.498 8.498 8.329 0.169 RESID 324 (R): N 120.411 120.411 119.258 1.153 RESID 324 (R): HA 4.574 4.574 4.513 0.061 RESID 324 (R): C 173.002 173.002 175.645 -2.643 RESID 324 (R): CA 54.783 54.783 55.689 -0.906 RESID 324 (R): CB 32.661 32.661 31.207 1.454 RESID 324 (R): H 7.897 7.897 7.987 -0.090 RESID 325 (L): N 124.200 124.200 121.761 2.439 RESID 325 (L): HA 4.566 4.566 4.483 0.083 RESID 325 (L): C 177.550 177.550 177.705 -0.155 RESID 325 (L): CA 55.233 55.233 54.234 0.999 RESID 325 (L): CB 42.700 42.700 42.484 0.216 RESID 325 (L): H 8.418 8.418 8.260 0.158 RESID 326 (C): N 124.365 124.365 120.149 4.216 RESID 326 (C): HA 4.420 4.420 4.526 -0.106 RESID 326 (C): C 174.848 174.848 176.286 -1.438 RESID 326 (C): CA 60.598 60.598 59.748 0.849 RESID 326 (C): CB 32.893 32.893 27.749 5.144 RESID 326 (C): H 9.215 9.215 8.650 0.565 RESID 327 (R): N 127.129 127.129 118.923 8.206 RESID 327 (R): HA 4.791 4.791 3.905 0.886 RESID 327 (R): C 175.106 175.106 177.732 -2.626 RESID 327 (R): CA 56.547 56.547 59.302 -2.755 RESID 327 (R): CB 29.630 29.630 28.651 0.979 RESID 327 (R): H 8.855 8.855 8.398 0.457 RESID 328 (V): N 123.248 123.248 118.067 5.181 RESID 328 (V): HA 4.114 4.114 3.842 0.272 RESID 328 (V): C 177.635 177.635 177.059 0.576 RESID 328 (V): CA 65.668 65.668 65.972 -0.304 RESID 328 (V): CB 32.453 32.453 31.704 0.749 RESID 328 (V): H 9.050 9.050 8.669 0.381 RESID 329 (C): N 117.849 117.849 115.533 2.316 RESID 329 (C): HA 4.916 4.916 4.419 0.497 RESID 329 (C): C 174.962 174.962 175.224 -0.262 RESID 329 (C): CA 58.384 58.384 59.230 -0.846 RESID 329 (C): CB 31.908 31.908 26.818 5.090 RESID 329 (C): H 8.320 8.320 7.382 0.938 RESID 330 (A): N 130.848 130.848 121.263 9.585 RESID 330 (A): HA 4.605 4.605 4.487 0.118 RESID 330 (A): C 174.152 174.152 177.586 -3.434 RESID 330 (A): CA 50.381 50.381 50.529 -0.147 RESID 330 (A): CB 19.355 19.355 20.988 -1.633 RESID 330 (A): H 7.037 7.037 7.556 -0.519 RESID 331 (C): N 118.828 118.828 118.325 0.503 RESID 331 (C): HA 4.685 4.685 4.575 0.110 RESID 331 (C): C 178.081 178.081 176.063 2.018 RESID 331 (C): CA 60.137 60.137 58.950 1.187 RESID 331 (C): CB 30.399 30.399 25.890 4.509 RESID 331 (C): H 7.123 7.123 8.606 -1.483 RESID 332 (H): N 127.771 127.771 125.869 1.902 RESID 332 (H): HA 4.975 4.975 4.406 0.569 RESID 332 (H): C 174.344 174.344 173.998 0.346 RESID 332 (H): CA 52.809 52.809 57.705 -4.896 RESID 332 (H): CB 29.382 29.382 28.098 1.284 RESID 332 (H): H 9.637 9.637 9.071 0.566 RESID 333 (L): N 118.473 118.473 124.503 -6.030 RESID 333 (L): HA 4.561 4.561 4.231 0.330 RESID 333 (L): C 176.573 176.573 176.368 0.205 RESID 333 (L): CA 56.224 56.224 56.478 -0.254 RESID 333 (L): CB 43.247 43.247 42.609 0.638 RESID 333 (L): H 8.758 8.758 8.242 0.516 RESID 334 (C): N 118.788 118.788 118.407 0.381 RESID 334 (C): HA 5.054 5.054 4.583 0.471 RESID 334 (C): C 176.956 176.956 176.084 0.872 RESID 334 (C): CA 59.022 59.022 59.069 -0.047 RESID 334 (C): CB 32.409 32.409 28.512 3.897 RESID 334 (C): H 8.342 8.342 8.252 0.090 RESID 335 (G): N 116.131 116.131 111.590 4.541 RESID 335 (G): C 175.028 175.028 174.836 0.192 RESID 335 (G): CA 45.784 45.784 44.998 0.786 RESID 335 (G): H 8.567 8.567 7.778 0.789 RESID 336 (G): N 111.667 111.667 108.792 2.875 RESID 336 (G): C 174.381 174.381 174.601 -0.220 RESID 336 (G): CA 45.024 45.024 45.602 -0.578 RESID 336 (G): H 9.545 9.545 7.745 1.800 RESID 337 (R): N 119.315 119.315 120.638 -1.323 RESID 337 (R): HA 4.013 4.013 3.799 0.214 RESID 337 (R): C 175.474 175.474 175.237 0.237 RESID 337 (R): CA 47.132 47.132 57.641 -10.509 RESID 337 (R): CB 31.363 31.363 28.719 2.644 RESID 337 (R): H 8.787 8.787 8.510 0.277 RESID 338 (Q): N 120.922 120.922 116.144 4.778 RESID 338 (Q): HA 4.334 4.334 4.549 -0.215 RESID 338 (Q): C 174.538 174.538 174.026 0.512 RESID 338 (Q): CA 55.736 55.736 53.873 1.863 RESID 338 (Q): CB 28.343 28.343 32.208 -3.865 RESID 338 (Q): H 9.456 9.456 7.807 1.649 RESID 339 (D): N 117.192 117.192 121.588 -4.396 RESID 339 (D): HA 4.590 4.590 4.719 -0.129 RESID 339 (D): CA 55.308 55.308 52.688 2.620 RESID 339 (D): CB 41.546 41.546 41.589 -0.043 RESID 339 (D): H 9.556 9.556 8.369 1.187 RESID 340 (P): HA 4.417 4.417 4.657 -0.240 RESID 340 (P): C 177.904 177.904 177.770 0.134 RESID 340 (P): CA 65.790 65.790 64.404 1.386 RESID 340 (P): CB 31.831 31.831 32.169 -0.338 RESID 341 (D): N 114.799 114.799 117.788 -2.989 RESID 341 (D): HA 4.465 4.465 4.409 0.056 RESID 341 (D): C 176.563 176.563 176.930 -0.367 RESID 341 (D): CA 55.014 55.014 56.149 -1.135 RESID 341 (D): CB 39.451 39.451 39.815 -0.364 RESID 341 (D): H 9.060 9.060 8.771 0.289 RESID 342 (K): N 119.936 119.936 116.409 3.527 RESID 342 (K): HA 4.444 4.444 4.177 0.267 RESID 342 (K): C 175.011 175.011 175.919 -0.908 RESID 342 (K): CA 54.889 54.889 56.019 -1.130 RESID 342 (K): CB 33.051 33.051 31.970 1.081 RESID 342 (K): H 8.093 8.093 7.450 0.643 RESID 343 (Q): N 117.846 117.846 117.465 0.381 RESID 343 (Q): HA 4.414 4.414 4.391 0.023 RESID 343 (Q): C 176.382 176.382 174.778 1.604 RESID 343 (Q): CA 54.790 54.790 54.800 -0.009 RESID 343 (Q): CB 30.871 30.871 31.237 -0.366 RESID 343 (Q): H 7.118 7.118 7.439 -0.321 RESID 344 (L): N 124.170 124.170 123.041 1.129 RESID 344 (L): HA 4.940 4.940 4.635 0.305 RESID 344 (L): C 177.087 177.087 175.557 1.530 RESID 344 (L): CA 53.448 53.448 53.884 -0.436 RESID 344 (L): CB 44.172 44.172 44.523 -0.351 RESID 344 (L): H 8.573 8.573 8.407 0.166 RESID 345 (M): N 120.275 120.275 122.841 -2.566 RESID 345 (M): HA 5.429 5.429 5.299 0.130 RESID 345 (M): C 177.566 177.566 175.107 2.459 RESID 345 (M): CA 53.526 53.526 54.227 -0.701 RESID 345 (M): CB 34.097 34.097 35.424 -1.327 RESID 345 (M): H 8.321 8.321 8.249 0.072 RESID 346 (C): N 126.611 126.611 124.690 1.921 RESID 346 (C): HA 5.421 5.421 5.368 0.053 RESID 346 (C): C 177.686 177.686 175.515 2.171 RESID 346 (C): CA 60.042 60.042 57.492 2.550 RESID 346 (C): CB 32.495 32.495 28.456 4.039 RESID 346 (C): H 9.213 9.213 9.051 0.162 RESID 347 (D): N 130.710 130.710 128.102 2.608 RESID 347 (D): HA 4.553 4.553 4.587 -0.034 RESID 347 (D): C 175.499 175.499 177.099 -1.600 RESID 347 (D): CA 57.567 57.567 57.068 0.499 RESID 347 (D): CB 41.950 41.950 41.399 0.551 RESID 347 (D): H 9.136 9.136 8.686 0.450 RESID 348 (E): N 123.357 123.357 117.357 6.000 RESID 348 (E): HA 4.779 4.779 4.232 0.547 RESID 348 (E): C 176.674 176.674 177.232 -0.558 RESID 348 (E): CA 58.321 58.321 58.281 0.040 RESID 348 (E): CB 30.806 30.806 30.272 0.534 RESID 348 (E): H 9.449 9.449 8.491 0.958 RESID 349 (C): N 118.590 118.590 112.930 5.660 RESID 349 (C): HA 4.754 4.754 4.717 0.037 RESID 349 (C): C 174.187 174.187 174.285 -0.098 RESID 349 (C): CA 59.917 59.917 57.172 2.745 RESID 349 (C): CB 32.166 32.166 29.412 2.754 RESID 349 (C): H 8.471 8.471 7.616 0.855 RESID 350 (D): N 117.678 117.678 120.344 -2.666 RESID 350 (D): HA 4.550 4.550 4.345 0.205 RESID 350 (D): C 178.088 178.088 174.763 3.325 RESID 350 (D): CA 57.153 57.153 55.733 1.420 RESID 350 (D): CB 40.148 40.148 38.358 1.790 RESID 350 (D): H 7.822 7.822 8.792 -0.970 RESID 351 (M): N 118.193 118.193 116.853 1.340 RESID 351 (M): HA 4.507 4.507 4.820 -0.313 RESID 351 (M): C 172.894 172.894 174.671 -1.777 RESID 351 (M): CA 55.014 55.014 54.947 0.067 RESID 351 (M): CB 35.170 35.170 36.230 -1.060 RESID 351 (M): H 8.056 8.056 7.537 0.519 RESID 352 (A): N 123.951 123.951 124.044 -0.093 RESID 352 (A): HA 5.389 5.389 5.499 -0.110 RESID 352 (A): C 177.089 177.089 176.464 0.625 RESID 352 (A): CA 50.330 50.330 50.336 -0.006 RESID 352 (A): CB 21.544 21.544 20.997 0.547 RESID 352 (A): H 8.621 8.621 8.396 0.225 RESID 353 (F): N 115.173 115.173 120.202 -5.029 RESID 353 (F): HA 5.188 5.188 4.913 0.275 RESID 353 (F): C 177.117 177.117 175.792 1.325 RESID 353 (F): CA 56.573 56.573 56.113 0.460 RESID 353 (F): CB 43.407 43.407 42.940 0.467 RESID 353 (F): H 8.905 8.905 8.673 0.232 RESID 354 (H): N 122.566 122.566 122.213 0.353 RESID 354 (H): HA 4.622 4.622 4.702 -0.080 RESID 354 (H): C 179.720 179.720 176.790 2.930 RESID 354 (H): CA 58.605 58.605 56.172 2.433 RESID 354 (H): CB 31.209 31.209 29.387 1.822 RESID 354 (H): H 9.239 9.239 7.869 1.370 RESID 355 (I): N 116.151 116.151 117.094 -0.943 RESID 355 (I): HA 3.875 3.875 3.768 0.107 RESID 355 (I): CA 65.438 65.438 64.081 1.358 RESID 355 (I): CB 36.392 36.392 37.158 -0.766 RESID 355 (I): H 8.717 8.717 8.307 0.410 RESID 356 (Y): N 111.152 111.152 115.512 -4.360 RESID 356 (Y): HA 4.786 4.786 4.556 0.230 RESID 356 (Y): CA 55.364 55.364 58.990 -3.626 RESID 356 (Y): CB 36.945 36.945 39.800 -2.854 RESID 356 (Y): H 6.118 6.118 7.968 -1.850 RESID 357 (C): N 122.301 122.301 117.572 4.729 RESID 357 (C): HA 4.502 4.502 4.150 0.352 RESID 357 (C): C 175.353 175.353 174.951 0.402 RESID 357 (C): CA 62.514 62.514 59.021 3.493 RESID 357 (C): CB 31.040 31.040 27.019 4.021 RESID 357 (C): H 7.545 7.545 7.771 -0.226 RESID 358 (L): N 119.271 119.271 120.907 -1.636 RESID 358 (L): HA 4.018 4.018 3.985 0.033 RESID 358 (L): C 176.536 176.536 177.263 -0.727 RESID 358 (L): CA 55.368 55.368 55.433 -0.065 RESID 358 (L): CB 44.023 44.023 41.927 2.096 RESID 358 (L): H 6.384 6.384 7.436 -1.052 RESID 359 (D): N 117.469 117.469 118.481 -1.012 RESID 359 (D): HA 3.982 3.982 4.372 -0.390 RESID 359 (D): CA 50.504 50.504 55.814 -5.310 RESID 359 (D): CB 43.625 43.625 39.280 4.345 RESID 359 (D): H 8.137 8.137 8.460 -0.323 RESID 360 (P): HA 5.182 5.182 4.590 0.592 RESID 360 (P): CA 62.121 62.121 60.969 1.151 RESID 360 (P): CB 32.976 32.976 31.517 1.459 RESID 361 (P): HA 4.451 4.451 4.320 0.131 RESID 361 (P): C 175.947 175.947 176.767 -0.820 RESID 361 (P): CA 63.213 63.213 62.171 1.042 RESID 361 (P): CB 32.327 32.327 31.605 0.722 RESID 362 (L): N 121.220 121.220 127.949 -6.729 RESID 362 (L): HA 4.704 4.704 3.996 0.708 RESID 362 (L): C 174.885 174.885 178.151 -3.266 RESID 362 (L): CA 53.712 53.712 57.405 -3.693 RESID 362 (L): CB 43.934 43.934 42.636 1.298 RESID 362 (L): H 7.735 7.735 8.763 -1.028 RESID 363 (S): N 113.569 113.569 111.582 1.987 RESID 363 (S): HA 4.420 4.420 4.032 0.388 RESID 363 (S): C 177.973 177.973 174.800 3.173 RESID 363 (S): CA 59.368 59.368 59.739 -0.371 RESID 363 (S): CB 65.128 65.128 62.543 2.585 RESID 363 (S): H 7.487 7.487 7.980 -0.493 RESID 364 (S): N 113.569 113.569 115.975 -2.406 RESID 364 (S): HA 4.420 4.420 4.318 0.102 RESID 364 (S): C 173.611 173.611 174.263 -0.652 RESID 364 (S): CA 57.160 57.160 59.637 -2.477 RESID 364 (S): CB 65.128 65.128 63.657 1.472 RESID 364 (S): H 7.487 7.487 8.264 -0.777 RESID 365 (V): N 122.983 122.983 118.159 4.824 RESID 365 (V): HA 3.925 3.925 3.767 0.158 RESID 365 (V): CA 61.315 61.315 61.695 -0.380 RESID 365 (V): CB 32.277 32.277 30.145 2.132 RESID 365 (V): H 8.684 8.684 7.885 0.799 RESID 366 (P): HA 4.501 4.501 4.270 0.231 RESID 366 (P): C 175.100 175.100 176.573 -1.473 RESID 366 (P): CA 62.967 62.967 64.549 -1.582 RESID 366 (P): CB 32.474 32.474 32.007 0.467 RESID 367 (S): N 116.642 116.642 110.600 6.042 RESID 367 (S): HA 4.819 4.819 4.635 0.184 RESID 367 (S): C 174.431 174.431 174.726 -0.295 RESID 367 (S): CA 58.695 58.695 55.511 3.184 RESID 367 (S): CB 63.904 63.904 66.051 -2.147 RESID 367 (S): H 8.642 8.642 7.441 1.201 RESID 368 (E): N 121.189 121.189 119.534 1.655 RESID 368 (E): HA 4.342 4.342 4.037 0.305 RESID 368 (E): C 177.588 177.588 176.383 1.205 RESID 368 (E): CA 56.764 56.764 58.672 -1.908 RESID 368 (E): CB 30.733 30.733 29.817 0.916 RESID 368 (E): H 8.051 8.051 8.905 -0.854 RESID 369 (D): N 120.177 120.177 114.481 5.696 RESID 369 (D): HA 4.319 4.319 4.544 -0.225 RESID 369 (D): C 176.928 176.928 175.093 1.835 RESID 369 (D): CA 55.851 55.851 54.713 1.138 RESID 369 (D): CB 42.124 42.124 41.394 0.730 RESID 369 (D): H 8.363 8.363 7.919 0.444 RESID 370 (E): N 117.951 117.951 121.463 -3.512 RESID 370 (E): HA 4.499 4.499 4.451 0.048 RESID 370 (E): C 174.983 174.983 174.824 0.159 RESID 370 (E): CA 55.632 55.632 55.739 -0.107 RESID 370 (E): CB 31.945 31.945 31.293 0.652 RESID 370 (E): H 7.908 7.908 7.855 0.053 RESID 371 (W): N 125.695 125.695 125.357 0.338 RESID 371 (W): HA 4.577 4.577 4.589 -0.012 RESID 371 (W): C 171.894 171.894 173.110 -1.216 RESID 371 (W): CA 59.831 59.831 55.066 4.765 RESID 371 (W): CB 31.112 31.112 29.960 1.152 RESID 371 (W): H 8.961 8.961 8.315 0.646 RESID 372 (Y): N 123.096 123.096 118.645 4.451 RESID 372 (Y): HA 4.315 4.315 4.319 -0.004 RESID 372 (Y): C 174.035 174.035 174.726 -0.691 RESID 372 (Y): CA 55.461 55.461 56.185 -0.724 RESID 372 (Y): CB 41.811 41.811 40.063 1.748 RESID 372 (Y): H 6.842 6.842 7.741 -0.899 RESID 373 (C): N 128.017 128.017 121.352 6.665 RESID 373 (C): HA 5.214 5.214 3.849 1.365 RESID 373 (C): CA 57.567 57.567 54.646 2.921 RESID 373 (C): CB 30.928 30.928 27.707 3.221 RESID 373 (C): H 9.314 9.314 8.148 1.166 RESID 374 (P): HA 3.951 3.951 3.980 -0.029 RESID 374 (P): C 174.243 174.243 178.280 -4.037 RESID 374 (P): CA 65.563 65.563 65.511 0.052 RESID 374 (P): CB 32.386 32.386 31.733 0.653 RESID 375 (E): N 117.112 117.112 117.745 -0.633 RESID 375 (E): HA 4.219 4.219 4.124 0.095 RESID 375 (E): C 177.141 177.141 177.895 -0.754 RESID 375 (E): CA 58.273 58.273 58.728 -0.455 RESID 375 (E): CB 30.855 30.855 29.169 1.685 RESID 375 (E): H 8.147 8.147 8.335 -0.188 RESID 376 (C): N 122.888 122.888 117.560 5.328 RESID 376 (C): HA 4.032 4.032 4.348 -0.316 RESID 376 (C): C 174.148 174.148 176.956 -2.808 RESID 376 (C): CA 62.569 62.569 60.773 1.796 RESID 376 (C): CB 31.290 31.290 26.793 4.497 RESID 376 (C): H 8.074 8.074 8.135 -0.061 RESID 377 (R): N 117.953 117.953 121.209 -3.256 RESID 377 (R): HA 4.551 4.551 4.040 0.511 RESID 377 (R): C 175.244 175.244 177.561 -2.317 RESID 377 (R): CA 56.556 56.556 57.625 -1.069 RESID 377 (R): CB 30.795 30.795 29.819 0.976 RESID 377 (R): H 7.835 7.835 8.352 -0.517 RESID 378 (N): N 120.113 120.113 116.240 3.873 RESID 378 (N): HA 4.878 4.878 4.653 0.225 RESID 378 (N): C 173.937 173.937 174.168 -0.231 RESID 378 (N): CA 53.317 53.317 53.282 0.035 RESID 378 (N): CB 39.591 39.591 38.777 0.814 RESID 378 (N): H 8.200 8.200 7.638 0.562 N HA C CA CB H RESID 314 (S): 4.042 -0.213 2.093 ----- -1.411 2.038 RESID 315 (C): 3.178 0.136 1.202 -0.616 4.790 0.349 RESID 316 (K): 2.832 0.311 -0.981 -0.558 -0.808 0.390 RESID 317 (H): 5.014 -0.340 -0.106 1.804 0.850 0.531 RESID 318 (C): -0.766 0.267 0.645 -2.564 4.885 -0.510 RESID 319 (K): -0.264 -0.130 -2.997 -1.517 -3.274 -0.261 RESID 320 (D): 0.530 -0.280 1.056 -1.907 -2.428 0.950 RESID 321 (D): 5.822 0.060 0.035 -0.797 0.912 -0.515 RESID 322 (V): 0.907 ----- -0.054 -0.766 -0.276 0.100 RESID 323 (N): 3.566 0.302 1.072 -0.225 1.113 0.169 RESID 324 (R): 1.153 0.061 -2.643 -0.906 1.454 -0.090 RESID 325 (L): 2.439 0.083 -0.155 0.999 0.216 0.158 RESID 326 (C): 4.216 -0.106 -1.438 0.849 5.144 0.565 RESID 327 (R): 8.206 0.886 -2.626 -2.755 0.979 0.457 RESID 328 (V): 5.181 0.272 0.576 -0.304 0.749 0.381 RESID 329 (C): 2.316 0.497 -0.262 -0.846 5.090 0.938 RESID 330 (A): 9.585 0.118 -3.434 -0.147 -1.633 -0.519 RESID 331 (C): 0.503 0.110 2.018 1.187 4.509 -1.483 RESID 332 (H): 1.902 0.569 0.346 -4.896 1.284 0.566 RESID 333 (L): -6.030 0.330 0.205 -0.254 0.638 0.516 RESID 334 (C): 0.381 0.471 0.872 -0.047 3.897 0.090 RESID 335 (G): 4.541 ----- 0.192 0.786 ----- 0.789 RESID 336 (G): 2.875 ----- -0.220 -0.578 ----- 1.800 RESID 337 (R): -1.323 0.214 0.237 -10.509 2.644 0.277 RESID 338 (Q): 4.778 -0.215 0.512 1.863 -3.865 1.649 RESID 339 (D): -4.396 -0.129 ----- 2.620 -0.043 1.187 RESID 340 (P): ----- -0.240 0.134 1.386 -0.338 ----- RESID 341 (D): -2.989 0.056 -0.367 -1.135 -0.364 0.289 RESID 342 (K): 3.527 0.267 -0.908 -1.130 1.081 0.643 RESID 343 (Q): 0.381 0.023 1.604 -0.009 -0.366 -0.321 RESID 344 (L): 1.129 0.305 1.530 -0.436 -0.351 0.166 RESID 345 (M): -2.566 0.130 2.459 -0.701 -1.327 0.072 RESID 346 (C): 1.921 0.053 2.171 2.550 4.039 0.162 RESID 347 (D): 2.608 -0.034 -1.600 0.499 0.551 0.450 RESID 348 (E): 6.000 0.547 -0.558 0.040 0.534 0.958 RESID 349 (C): 5.660 0.037 -0.098 2.745 2.754 0.855 RESID 350 (D): -2.666 0.205 3.325 1.420 1.790 -0.970 RESID 351 (M): 1.340 -0.313 -1.777 0.067 -1.060 0.519 RESID 352 (A): -0.093 -0.110 0.625 -0.006 0.547 0.225 RESID 353 (F): -5.029 0.275 1.325 0.460 0.467 0.232 RESID 354 (H): 0.353 -0.080 2.930 2.433 1.822 1.370 RESID 355 (I): -0.943 0.107 ----- 1.358 -0.766 0.410 RESID 356 (Y): -4.360 0.230 ----- -3.626 -2.854 -1.850 RESID 357 (C): 4.729 0.352 0.402 3.493 4.021 -0.226 RESID 358 (L): -1.636 0.033 -0.727 -0.065 2.096 -1.052 RESID 359 (D): -1.012 -0.390 ----- -5.310 4.345 -0.323 RESID 360 (P): ----- 0.592 ----- 1.151 1.459 ----- RESID 361 (P): ----- 0.131 -0.820 1.042 0.722 ----- RESID 362 (L): -6.729 0.708 -3.266 -3.693 1.298 -1.028 RESID 363 (S): 1.987 0.388 3.173 -0.371 2.585 -0.493 RESID 364 (S): -2.406 0.102 -0.652 -2.477 1.472 -0.777 RESID 365 (V): 4.824 0.158 ----- -0.380 2.132 0.799 RESID 366 (P): ----- 0.231 -1.473 -1.582 0.467 ----- RESID 367 (S): 6.042 0.184 -0.295 3.184 -2.147 1.201 RESID 368 (E): 1.655 0.305 1.205 -1.908 0.916 -0.854 RESID 369 (D): 5.696 -0.225 1.835 1.138 0.730 0.444 RESID 370 (E): -3.512 0.048 0.159 -0.107 0.652 0.053 RESID 371 (W): 0.338 -0.012 -1.216 4.765 1.152 0.646 RESID 372 (Y): 4.451 -0.004 -0.691 -0.724 1.748 -0.899 RESID 373 (C): 6.665 1.365 ----- 2.921 3.221 1.166 RESID 374 (P): ----- -0.029 -4.037 0.052 0.653 ----- RESID 375 (E): -0.633 0.095 -0.754 -0.455 1.685 -0.188 RESID 376 (C): 5.328 -0.316 -2.808 1.796 4.497 -0.061 RESID 377 (R): -3.256 0.511 -2.317 -1.069 0.976 -0.517 RESID 378 (N): 3.873 0.225 -0.231 0.035 0.814 0.562 DATA CS_STAT_INFO N RMS: 3.861 ppm Count: 61 Average Difference: -1.480 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 68 Average Difference: -0.146 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.652 ppm Count: 58 Average Difference: 0.096 +/- 1.663 ppm DATA CS_STAT_INFO CA RMS: 2.271 ppm Count: 65 Average Difference: 0.199 +/- 2.280 ppm DATA CS_STAT_INFO CB RMS: 2.308 ppm Count: 63 Average Difference: -1.065 +/- 2.064 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 61 Average Difference: -0.191 +/- 0.771 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 110.734 -0.099 RESID 312 (G): CA 44.750 44.750 45.858 -1.108 RESID 312 (G): H 7.807 7.807 8.444 -0.637 RESID 314 (S): N 120.932 120.932 117.298 3.634 RESID 314 (S): HA 4.419 4.419 4.377 0.042 RESID 314 (S): C 175.758 175.758 174.398 1.360 RESID 314 (S): CB 63.883 63.883 64.075 -0.192 RESID 314 (S): H 10.352 10.352 8.474 1.878 RESID 315 (C): N 125.726 125.726 122.206 3.520 RESID 315 (C): HA 4.654 4.654 4.617 0.037 RESID 315 (C): C 176.726 176.726 175.100 1.626 RESID 315 (C): CA 58.228 58.228 58.519 -0.291 RESID 315 (C): CB 32.482 32.482 28.868 3.614 RESID 315 (C): H 9.204 9.204 8.554 0.650 RESID 316 (K): N 127.481 127.481 124.463 3.018 RESID 316 (K): HA 4.656 4.656 4.459 0.197 RESID 316 (K): C 177.105 177.105 177.716 -0.611 RESID 316 (K): CA 58.057 58.057 58.234 -0.177 RESID 316 (K): CB 32.344 32.344 33.280 -0.936 RESID 316 (K): H 8.945 8.945 8.910 0.035 RESID 317 (H): N 122.050 122.050 117.521 4.529 RESID 317 (H): HA 4.345 4.345 4.646 -0.301 RESID 317 (H): C 176.465 176.465 176.256 0.209 RESID 317 (H): CA 59.380 59.380 58.530 0.850 RESID 317 (H): CB 31.189 31.189 31.680 -0.491 RESID 317 (H): H 8.891 8.891 8.240 0.651 RESID 318 (C): N 115.749 115.749 116.546 -0.797 RESID 318 (C): HA 4.807 4.807 4.871 -0.064 RESID 318 (C): C 176.936 176.936 176.263 0.673 RESID 318 (C): CA 58.169 58.169 60.250 -2.081 RESID 318 (C): CB 31.785 31.785 26.838 4.947 RESID 318 (C): H 8.094 8.094 8.502 -0.408 RESID 319 (K): N 120.183 120.183 119.702 0.481 RESID 319 (K): HA 3.868 3.868 4.003 -0.135 RESID 319 (K): C 174.533 174.533 176.517 -1.984 RESID 319 (K): CA 57.782 57.782 59.284 -1.502 RESID 319 (K): CB 28.852 28.852 32.258 -3.406 RESID 319 (K): H 7.884 7.884 8.033 -0.149 RESID 320 (D): N 117.957 117.957 117.429 0.528 RESID 320 (D): HA 4.191 4.191 4.655 -0.464 RESID 320 (D): C 178.069 178.069 176.547 1.522 RESID 320 (D): CA 54.638 54.638 54.885 -0.247 RESID 320 (D): CB 38.718 38.718 41.016 -2.298 RESID 320 (D): H 8.844 8.844 8.289 0.555 RESID 321 (D): N 119.171 119.171 121.106 -1.935 RESID 321 (D): HA 4.568 4.568 4.641 -0.073 RESID 321 (D): C 176.983 176.983 177.965 -0.982 RESID 321 (D): CA 53.959 53.959 53.463 0.496 RESID 321 (D): CB 41.291 41.291 42.631 -1.340 RESID 321 (D): H 7.226 7.226 7.957 -0.731 RESID 322 (V): N 122.636 122.636 122.537 0.099 RESID 322 (V): C 176.983 176.983 176.529 0.454 RESID 322 (V): CA 63.794 63.794 65.920 -2.126 RESID 322 (V): CB 31.488 31.488 32.048 -0.560 RESID 322 (V): H 8.079 8.079 8.543 -0.464 RESID 323 (N): N 118.101 118.101 112.960 5.141 RESID 323 (N): HA 4.671 4.671 4.443 0.228 RESID 323 (N): C 175.688 175.688 174.594 1.094 RESID 323 (N): CA 53.924 53.924 53.282 0.642 RESID 323 (N): CB 39.287 39.287 37.819 1.468 RESID 323 (N): H 8.498 8.498 8.329 0.169 RESID 324 (R): N 120.411 120.411 117.769 2.642 RESID 324 (R): HA 4.574 4.574 3.972 0.602 RESID 324 (R): C 173.002 173.002 175.787 -2.785 RESID 324 (R): CA 54.783 54.783 58.458 -3.675 RESID 324 (R): CB 32.661 32.661 30.336 2.325 RESID 324 (R): H 7.897 7.897 8.324 -0.427 RESID 325 (L): N 124.200 124.200 116.389 7.811 RESID 325 (L): HA 4.566 4.566 4.528 0.038 RESID 325 (L): C 177.550 177.550 177.121 0.429 RESID 325 (L): CA 55.233 55.233 54.513 0.720 RESID 325 (L): CB 42.700 42.700 42.454 0.246 RESID 325 (L): H 8.418 8.418 7.573 0.845 RESID 326 (C): N 124.365 124.365 120.473 3.892 RESID 326 (C): HA 4.420 4.420 4.745 -0.325 RESID 326 (C): C 174.848 174.848 176.030 -1.182 RESID 326 (C): CA 60.598 60.598 59.012 1.586 RESID 326 (C): CB 32.893 32.893 27.488 5.405 RESID 326 (C): H 9.215 9.215 9.035 0.180 RESID 327 (R): N 127.129 127.129 119.710 7.419 RESID 327 (R): HA 4.791 4.791 3.798 0.993 RESID 327 (R): C 175.106 175.106 176.702 -1.596 RESID 327 (R): CA 56.547 56.547 58.824 -2.276 RESID 327 (R): CB 29.630 29.630 27.725 1.905 RESID 327 (R): H 8.855 8.855 7.540 1.315 RESID 328 (V): N 123.248 123.248 118.191 5.057 RESID 328 (V): HA 4.114 4.114 3.837 0.277 RESID 328 (V): C 177.635 177.635 177.842 -0.207 RESID 328 (V): CA 65.668 65.668 64.755 0.913 RESID 328 (V): CB 32.453 32.453 31.485 0.968 RESID 328 (V): H 9.050 9.050 8.037 1.013 RESID 329 (C): N 117.849 117.849 110.965 6.884 RESID 329 (C): HA 4.916 4.916 4.544 0.372 RESID 329 (C): C 174.962 174.962 175.175 -0.213 RESID 329 (C): CA 58.384 58.384 56.972 1.412 RESID 329 (C): CB 31.908 31.908 25.979 5.929 RESID 329 (C): H 8.320 8.320 8.591 -0.271 RESID 330 (A): N 130.848 130.848 122.686 8.162 RESID 330 (A): HA 4.605 4.605 4.632 -0.027 RESID 330 (A): C 174.152 174.152 176.692 -2.540 RESID 330 (A): CA 50.381 50.381 50.424 -0.043 RESID 330 (A): CB 19.355 19.355 21.367 -2.012 RESID 330 (A): H 7.037 7.037 7.290 -0.253 RESID 331 (C): N 118.828 118.828 118.475 0.353 RESID 331 (C): HA 4.685 4.685 4.524 0.161 RESID 331 (C): C 178.081 178.081 176.241 1.840 RESID 331 (C): CA 60.137 60.137 58.222 1.915 RESID 331 (C): CB 30.399 30.399 25.930 4.469 RESID 331 (C): H 7.123 7.123 8.585 -1.462 RESID 332 (H): N 127.771 127.771 123.478 4.293 RESID 332 (H): HA 4.975 4.975 4.240 0.735 RESID 332 (H): C 174.344 174.344 174.891 -0.547 RESID 332 (H): CA 52.809 52.809 58.953 -6.144 RESID 332 (H): CB 29.382 29.382 29.552 -0.170 RESID 332 (H): H 9.637 9.637 9.226 0.411 RESID 333 (L): N 118.473 118.473 117.777 0.696 RESID 333 (L): HA 4.561 4.561 4.030 0.531 RESID 333 (L): C 176.573 176.573 178.008 -1.435 RESID 333 (L): CA 56.224 56.224 56.686 -0.462 RESID 333 (L): CB 43.247 43.247 42.229 1.018 RESID 333 (L): H 8.758 8.758 7.719 1.039 RESID 334 (C): N 118.788 118.788 115.788 3.000 RESID 334 (C): HA 5.054 5.054 4.284 0.770 RESID 334 (C): C 176.956 176.956 176.318 0.638 RESID 334 (C): CA 59.022 59.022 60.007 -0.985 RESID 334 (C): CB 32.409 32.409 27.312 5.097 RESID 334 (C): H 8.342 8.342 8.241 0.101 RESID 335 (G): N 116.131 116.131 107.224 8.907 RESID 335 (G): C 175.028 175.028 173.431 1.597 RESID 335 (G): CA 45.784 45.784 45.407 0.377 RESID 335 (G): H 8.567 8.567 8.559 0.008 RESID 336 (G): N 111.667 111.667 107.699 3.968 RESID 336 (G): C 174.381 174.381 173.050 1.331 RESID 336 (G): CA 45.024 45.024 44.720 0.304 RESID 336 (G): H 9.545 9.545 7.401 2.144 RESID 337 (R): N 119.315 119.315 119.520 -0.205 RESID 337 (R): HA 4.013 4.013 4.012 0.001 RESID 337 (R): C 175.474 175.474 174.888 0.586 RESID 337 (R): CA 47.132 47.132 57.119 -9.987 RESID 337 (R): CB 31.363 31.363 29.625 1.738 RESID 337 (R): H 8.787 8.787 8.703 0.084 RESID 338 (Q): N 120.922 120.922 118.319 2.603 RESID 338 (Q): HA 4.334 4.334 4.515 -0.181 RESID 338 (Q): C 174.538 174.538 173.827 0.711 RESID 338 (Q): CA 55.736 55.736 54.956 0.779 RESID 338 (Q): CB 28.343 28.343 31.552 -3.208 RESID 338 (Q): H 9.456 9.456 7.908 1.548 RESID 339 (D): N 117.192 117.192 120.573 -3.381 RESID 339 (D): HA 4.590 4.590 5.151 -0.561 RESID 339 (D): CA 55.308 55.308 51.677 3.631 RESID 339 (D): CB 41.546 41.546 41.714 -0.168 RESID 339 (D): H 9.556 9.556 8.814 0.742 RESID 340 (P): HA 4.417 4.417 4.517 -0.100 RESID 340 (P): C 177.904 177.904 177.438 0.466 RESID 340 (P): CA 65.790 65.790 64.282 1.508 RESID 340 (P): CB 31.831 31.831 31.980 -0.149 RESID 341 (D): N 114.799 114.799 116.992 -2.193 RESID 341 (D): HA 4.465 4.465 4.409 0.056 RESID 341 (D): C 176.563 176.563 176.972 -0.409 RESID 341 (D): CA 55.014 55.014 55.813 -0.799 RESID 341 (D): CB 39.451 39.451 39.872 -0.421 RESID 341 (D): H 9.060 9.060 8.493 0.567 RESID 342 (K): N 119.936 119.936 115.862 4.074 RESID 342 (K): HA 4.444 4.444 4.140 0.304 RESID 342 (K): C 175.011 175.011 175.824 -0.813 RESID 342 (K): CA 54.889 54.889 55.754 -0.865 RESID 342 (K): CB 33.051 33.051 32.080 0.971 RESID 342 (K): H 8.093 8.093 7.679 0.414 RESID 343 (Q): N 117.846 117.846 117.571 0.275 RESID 343 (Q): HA 4.414 4.414 4.341 0.073 RESID 343 (Q): C 176.382 176.382 175.066 1.316 RESID 343 (Q): CA 54.790 54.790 54.818 -0.028 RESID 343 (Q): CB 30.871 30.871 31.390 -0.519 RESID 343 (Q): H 7.118 7.118 7.197 -0.079 RESID 344 (L): N 124.170 124.170 119.829 4.341 RESID 344 (L): HA 4.940 4.940 5.106 -0.166 RESID 344 (L): C 177.087 177.087 176.850 0.237 RESID 344 (L): CA 53.448 53.448 53.251 0.197 RESID 344 (L): CB 44.172 44.172 43.141 1.031 RESID 344 (L): H 8.573 8.573 8.520 0.053 RESID 345 (M): N 120.275 120.275 120.349 -0.074 RESID 345 (M): HA 5.429 5.429 5.435 -0.006 RESID 345 (M): C 177.566 177.566 175.358 2.208 RESID 345 (M): CA 53.526 53.526 52.747 0.779 RESID 345 (M): CB 34.097 34.097 34.102 -0.005 RESID 345 (M): H 8.321 8.321 8.785 -0.464 RESID 346 (C): N 126.611 126.611 124.878 1.733 RESID 346 (C): HA 5.421 5.421 5.276 0.145 RESID 346 (C): C 177.686 177.686 176.195 1.491 RESID 346 (C): CA 60.042 60.042 57.374 2.668 RESID 346 (C): CB 32.495 32.495 29.176 3.319 RESID 346 (C): H 9.213 9.213 8.810 0.403 RESID 347 (D): N 130.710 130.710 128.539 2.171 RESID 347 (D): HA 4.553 4.553 4.509 0.044 RESID 347 (D): C 175.499 175.499 177.487 -1.988 RESID 347 (D): CA 57.567 57.567 56.795 0.772 RESID 347 (D): CB 41.950 41.950 40.988 0.962 RESID 347 (D): H 9.136 9.136 8.330 0.806 RESID 348 (E): N 123.357 123.357 117.755 5.602 RESID 348 (E): HA 4.779 4.779 4.264 0.515 RESID 348 (E): C 176.674 176.674 177.569 -0.895 RESID 348 (E): CA 58.321 58.321 58.370 -0.049 RESID 348 (E): CB 30.806 30.806 30.542 0.264 RESID 348 (E): H 9.449 9.449 8.450 0.999 RESID 349 (C): N 118.590 118.590 115.917 2.673 RESID 349 (C): HA 4.754 4.754 4.737 0.017 RESID 349 (C): C 174.187 174.187 174.533 -0.346 RESID 349 (C): CA 59.917 59.917 58.736 1.181 RESID 349 (C): CB 32.166 32.166 28.830 3.336 RESID 349 (C): H 8.471 8.471 7.742 0.729 RESID 350 (D): N 117.678 117.678 119.357 -1.679 RESID 350 (D): HA 4.550 4.550 4.388 0.162 RESID 350 (D): C 178.088 178.088 174.697 3.391 RESID 350 (D): CA 57.153 57.153 55.520 1.633 RESID 350 (D): CB 40.148 40.148 38.330 1.818 RESID 350 (D): H 7.822 7.822 8.927 -1.105 RESID 351 (M): N 118.193 118.193 114.644 3.549 RESID 351 (M): HA 4.507 4.507 4.884 -0.377 RESID 351 (M): C 172.894 172.894 175.030 -2.136 RESID 351 (M): CA 55.014 55.014 54.265 0.749 RESID 351 (M): CB 35.170 35.170 37.644 -2.474 RESID 351 (M): H 8.056 8.056 7.419 0.637 RESID 352 (A): N 123.951 123.951 121.700 2.251 RESID 352 (A): HA 5.389 5.389 5.540 -0.151 RESID 352 (A): C 177.089 177.089 176.195 0.894 RESID 352 (A): CA 50.330 50.330 50.373 -0.043 RESID 352 (A): CB 21.544 21.544 21.366 0.178 RESID 352 (A): H 8.621 8.621 8.600 0.021 RESID 353 (F): N 115.173 115.173 120.288 -5.115 RESID 353 (F): HA 5.188 5.188 4.928 0.260 RESID 353 (F): C 177.117 177.117 176.085 1.032 RESID 353 (F): CA 56.573 56.573 56.803 -0.230 RESID 353 (F): CB 43.407 43.407 42.663 0.744 RESID 353 (F): H 8.905 8.905 8.042 0.863 RESID 354 (H): N 122.566 122.566 123.771 -1.205 RESID 354 (H): HA 4.622 4.622 4.678 -0.056 RESID 354 (H): C 179.720 179.720 176.812 2.908 RESID 354 (H): CA 58.605 58.605 55.823 2.782 RESID 354 (H): CB 31.209 31.209 29.751 1.458 RESID 354 (H): H 9.239 9.239 8.237 1.002 RESID 355 (I): N 116.151 116.151 117.770 -1.619 RESID 355 (I): HA 3.875 3.875 3.818 0.057 RESID 355 (I): CA 65.438 65.438 64.717 0.721 RESID 355 (I): CB 36.392 36.392 37.570 -1.178 RESID 355 (I): H 8.717 8.717 8.638 0.079 RESID 356 (Y): N 111.152 111.152 115.752 -4.600 RESID 356 (Y): HA 4.786 4.786 4.526 0.260 RESID 356 (Y): CA 55.364 55.364 58.999 -3.635 RESID 356 (Y): CB 36.945 36.945 39.194 -2.249 RESID 356 (Y): H 6.118 6.118 8.066 -1.948 RESID 357 (C): N 122.301 122.301 118.051 4.250 RESID 357 (C): HA 4.502 4.502 3.973 0.529 RESID 357 (C): C 175.353 175.353 175.029 0.324 RESID 357 (C): CA 62.514 62.514 58.843 3.671 RESID 357 (C): CB 31.040 31.040 27.084 3.955 RESID 357 (C): H 7.545 7.545 7.854 -0.309 RESID 358 (L): N 119.271 119.271 120.601 -1.330 RESID 358 (L): HA 4.018 4.018 4.098 -0.080 RESID 358 (L): C 176.536 176.536 177.388 -0.852 RESID 358 (L): CA 55.368 55.368 55.270 0.098 RESID 358 (L): CB 44.023 44.023 41.969 2.054 RESID 358 (L): H 6.384 6.384 7.419 -1.035 RESID 359 (D): N 117.469 117.469 119.696 -2.227 RESID 359 (D): HA 3.982 3.982 4.422 -0.440 RESID 359 (D): CA 50.504 50.504 56.254 -5.750 RESID 359 (D): CB 43.625 43.625 39.872 3.753 RESID 359 (D): H 8.137 8.137 8.517 -0.380 RESID 360 (P): HA 5.182 5.182 4.604 0.578 RESID 360 (P): CA 62.121 62.121 61.159 0.962 RESID 360 (P): CB 32.976 32.976 31.602 1.374 RESID 361 (P): HA 4.451 4.451 4.372 0.079 RESID 361 (P): C 175.947 175.947 176.707 -0.760 RESID 361 (P): CA 63.213 63.213 61.964 1.249 RESID 361 (P): CB 32.327 32.327 32.979 -0.652 RESID 362 (L): N 121.220 121.220 127.054 -5.834 RESID 362 (L): HA 4.704 4.704 4.085 0.619 RESID 362 (L): C 174.885 174.885 178.464 -3.579 RESID 362 (L): CA 53.712 53.712 57.066 -3.354 RESID 362 (L): CB 43.934 43.934 42.347 1.587 RESID 362 (L): H 7.735 7.735 8.710 -0.975 RESID 363 (S): N 113.569 113.569 111.679 1.890 RESID 363 (S): HA 4.420 4.420 4.129 0.291 RESID 363 (S): C 177.973 177.973 175.088 2.885 RESID 363 (S): CA 59.368 59.368 59.696 -0.327 RESID 363 (S): CB 65.128 65.128 62.433 2.695 RESID 363 (S): H 7.487 7.487 8.553 -1.066 RESID 364 (S): N 113.569 113.569 116.739 -3.170 RESID 364 (S): HA 4.420 4.420 4.418 0.002 RESID 364 (S): C 173.611 173.611 173.705 -0.094 RESID 364 (S): CA 57.160 57.160 59.706 -2.546 RESID 364 (S): CB 65.128 65.128 63.812 1.316 RESID 364 (S): H 7.487 7.487 7.543 -0.056 RESID 365 (V): N 122.983 122.983 118.380 4.603 RESID 365 (V): HA 3.925 3.925 3.731 0.194 RESID 365 (V): CA 61.315 61.315 62.006 -0.691 RESID 365 (V): CB 32.277 32.277 30.755 1.522 RESID 365 (V): H 8.684 8.684 8.007 0.677 RESID 366 (P): HA 4.501 4.501 4.263 0.238 RESID 366 (P): C 175.100 175.100 176.594 -1.494 RESID 366 (P): CA 62.967 62.967 64.454 -1.487 RESID 366 (P): CB 32.474 32.474 32.016 0.458 RESID 367 (S): N 116.642 116.642 110.055 6.587 RESID 367 (S): HA 4.819 4.819 4.518 0.301 RESID 367 (S): C 174.431 174.431 174.691 -0.260 RESID 367 (S): CA 58.695 58.695 55.753 2.942 RESID 367 (S): CB 63.904 63.904 65.660 -1.756 RESID 367 (S): H 8.642 8.642 7.310 1.332 RESID 368 (E): N 121.189 121.189 119.753 1.436 RESID 368 (E): HA 4.342 4.342 4.051 0.291 RESID 368 (E): C 177.588 177.588 176.316 1.272 RESID 368 (E): CA 56.764 56.764 58.689 -1.925 RESID 368 (E): CB 30.733 30.733 29.798 0.935 RESID 368 (E): H 8.051 8.051 8.835 -0.784 RESID 369 (D): N 120.177 120.177 114.181 5.996 RESID 369 (D): HA 4.319 4.319 4.537 -0.218 RESID 369 (D): C 176.928 176.928 174.203 2.725 RESID 369 (D): CA 55.851 55.851 54.554 1.297 RESID 369 (D): CB 42.124 42.124 41.644 0.480 RESID 369 (D): H 8.363 8.363 7.929 0.434 RESID 370 (E): N 117.951 117.951 121.285 -3.334 RESID 370 (E): HA 4.499 4.499 4.754 -0.255 RESID 370 (E): C 174.983 174.983 175.349 -0.366 RESID 370 (E): CA 55.632 55.632 56.344 -0.712 RESID 370 (E): CB 31.945 31.945 31.359 0.586 RESID 370 (E): H 7.908 7.908 7.980 -0.072 RESID 371 (W): N 125.695 125.695 125.213 0.482 RESID 371 (W): HA 4.577 4.577 4.569 0.008 RESID 371 (W): C 171.894 171.894 173.042 -1.148 RESID 371 (W): CA 59.831 59.831 56.064 3.767 RESID 371 (W): CB 31.112 31.112 29.217 1.895 RESID 371 (W): H 8.961 8.961 8.192 0.769 RESID 372 (Y): N 123.096 123.096 118.432 4.664 RESID 372 (Y): HA 4.315 4.315 4.321 -0.006 RESID 372 (Y): C 174.035 174.035 174.382 -0.347 RESID 372 (Y): CA 55.461 55.461 56.615 -1.155 RESID 372 (Y): CB 41.811 41.811 40.857 0.954 RESID 372 (Y): H 6.842 6.842 7.601 -0.759 RESID 373 (C): N 128.017 128.017 120.560 7.457 RESID 373 (C): HA 5.214 5.214 4.353 0.861 RESID 373 (C): CA 57.567 57.567 55.140 2.427 RESID 373 (C): CB 30.928 30.928 27.457 3.471 RESID 373 (C): H 9.314 9.314 8.251 1.063 RESID 374 (P): HA 3.951 3.951 3.912 0.039 RESID 374 (P): C 174.243 174.243 177.503 -3.260 RESID 374 (P): CA 65.563 65.563 65.345 0.218 RESID 374 (P): CB 32.386 32.386 31.686 0.700 RESID 375 (E): N 117.112 117.112 115.809 1.303 RESID 375 (E): HA 4.219 4.219 4.141 0.078 RESID 375 (E): C 177.141 177.141 178.957 -1.816 RESID 375 (E): CA 58.273 58.273 58.738 -0.465 RESID 375 (E): CB 30.855 30.855 29.637 1.218 RESID 375 (E): H 8.147 8.147 8.513 -0.366 RESID 376 (C): N 122.888 122.888 118.070 4.818 RESID 376 (C): HA 4.032 4.032 4.222 -0.190 RESID 376 (C): C 174.148 174.148 176.544 -2.396 RESID 376 (C): CA 62.569 62.569 61.758 0.811 RESID 376 (C): CB 31.290 31.290 26.296 4.994 RESID 376 (C): H 8.074 8.074 8.147 -0.073 RESID 377 (R): N 117.953 117.953 120.053 -2.100 RESID 377 (R): HA 4.551 4.551 4.199 0.352 RESID 377 (R): C 175.244 175.244 176.036 -0.792 RESID 377 (R): CA 56.556 56.556 55.640 0.916 RESID 377 (R): CB 30.795 30.795 29.640 1.155 RESID 377 (R): H 7.835 7.835 7.686 0.149 RESID 378 (N): N 120.113 120.113 116.218 3.895 RESID 378 (N): HA 4.878 4.878 4.583 0.295 RESID 378 (N): C 173.937 173.937 174.794 -0.857 RESID 378 (N): CA 53.317 53.317 53.186 0.131 RESID 378 (N): CB 39.591 39.591 38.612 0.979 RESID 378 (N): H 8.200 8.200 7.643 0.557 N HA C CA CB H RESID 314 (S): 3.634 0.042 1.360 ----- -0.192 1.878 RESID 315 (C): 3.520 0.037 1.626 -0.291 3.614 0.650 RESID 316 (K): 3.018 0.197 -0.611 -0.177 -0.936 0.035 RESID 317 (H): 4.529 -0.301 0.209 0.850 -0.491 0.651 RESID 318 (C): -0.797 -0.064 0.673 -2.081 4.947 -0.408 RESID 319 (K): 0.481 -0.135 -1.984 -1.502 -3.406 -0.149 RESID 320 (D): 0.528 -0.464 1.522 -0.247 -2.298 0.555 RESID 321 (D): -1.935 -0.073 -0.982 0.496 -1.340 -0.731 RESID 322 (V): 0.099 ----- 0.454 -2.126 -0.560 -0.464 RESID 323 (N): 5.141 0.228 1.094 0.642 1.468 0.169 RESID 324 (R): 2.642 0.602 -2.785 -3.675 2.325 -0.427 RESID 325 (L): 7.811 0.038 0.429 0.720 0.246 0.845 RESID 326 (C): 3.892 -0.325 -1.182 1.586 5.405 0.180 RESID 327 (R): 7.419 0.993 -1.596 -2.276 1.905 1.315 RESID 328 (V): 5.057 0.277 -0.207 0.913 0.968 1.013 RESID 329 (C): 6.884 0.372 -0.213 1.412 5.929 -0.271 RESID 330 (A): 8.162 -0.027 -2.540 -0.043 -2.012 -0.253 RESID 331 (C): 0.353 0.161 1.840 1.915 4.469 -1.462 RESID 332 (H): 4.293 0.735 -0.547 -6.144 -0.170 0.411 RESID 333 (L): 0.696 0.531 -1.435 -0.462 1.018 1.039 RESID 334 (C): 3.000 0.770 0.638 -0.985 5.097 0.101 RESID 335 (G): 8.907 ----- 1.597 0.377 ----- 0.008 RESID 336 (G): 3.968 ----- 1.331 0.304 ----- 2.144 RESID 337 (R): -0.205 0.001 0.586 -9.987 1.738 0.084 RESID 338 (Q): 2.603 -0.181 0.711 0.779 -3.208 1.548 RESID 339 (D): -3.381 -0.561 ----- 3.631 -0.168 0.742 RESID 340 (P): ----- -0.100 0.466 1.508 -0.149 ----- RESID 341 (D): -2.193 0.056 -0.409 -0.799 -0.421 0.567 RESID 342 (K): 4.074 0.304 -0.813 -0.865 0.971 0.414 RESID 343 (Q): 0.275 0.073 1.316 -0.028 -0.519 -0.079 RESID 344 (L): 4.341 -0.166 0.237 0.197 1.031 0.053 RESID 345 (M): -0.074 -0.006 2.208 0.779 -0.005 -0.464 RESID 346 (C): 1.733 0.145 1.491 2.668 3.319 0.403 RESID 347 (D): 2.171 0.044 -1.988 0.772 0.962 0.806 RESID 348 (E): 5.602 0.515 -0.895 -0.049 0.264 0.999 RESID 349 (C): 2.673 0.017 -0.346 1.181 3.336 0.729 RESID 350 (D): -1.679 0.162 3.391 1.633 1.818 -1.105 RESID 351 (M): 3.549 -0.377 -2.136 0.749 -2.474 0.637 RESID 352 (A): 2.251 -0.151 0.894 -0.043 0.178 0.021 RESID 353 (F): -5.115 0.260 1.032 -0.230 0.744 0.863 RESID 354 (H): -1.205 -0.056 2.908 2.782 1.458 1.002 RESID 355 (I): -1.619 0.057 ----- 0.721 -1.178 0.079 RESID 356 (Y): -4.600 0.260 ----- -3.635 -2.249 -1.948 RESID 357 (C): 4.250 0.529 0.324 3.671 3.955 -0.309 RESID 358 (L): -1.330 -0.080 -0.852 0.098 2.054 -1.035 RESID 359 (D): -2.227 -0.440 ----- -5.750 3.753 -0.380 RESID 360 (P): ----- 0.578 ----- 0.962 1.374 ----- RESID 361 (P): ----- 0.079 -0.760 1.249 -0.652 ----- RESID 362 (L): -5.834 0.619 -3.579 -3.354 1.587 -0.975 RESID 363 (S): 1.890 0.291 2.885 -0.327 2.695 -1.066 RESID 364 (S): -3.170 0.002 -0.094 -2.546 1.316 -0.056 RESID 365 (V): 4.603 0.194 ----- -0.691 1.522 0.677 RESID 366 (P): ----- 0.238 -1.494 -1.487 0.458 ----- RESID 367 (S): 6.587 0.301 -0.260 2.942 -1.756 1.332 RESID 368 (E): 1.436 0.291 1.272 -1.925 0.935 -0.784 RESID 369 (D): 5.996 -0.218 2.725 1.297 0.480 0.434 RESID 370 (E): -3.334 -0.255 -0.366 -0.712 0.586 -0.072 RESID 371 (W): 0.482 0.008 -1.148 3.767 1.895 0.769 RESID 372 (Y): 4.664 -0.006 -0.347 -1.155 0.954 -0.759 RESID 373 (C): 7.457 0.861 ----- 2.427 3.471 1.063 RESID 374 (P): ----- 0.039 -3.260 0.218 0.700 ----- RESID 375 (E): 1.303 0.078 -1.816 -0.465 1.218 -0.366 RESID 376 (C): 4.818 -0.190 -2.396 0.811 4.994 -0.073 RESID 377 (R): -2.100 0.352 -0.792 0.916 1.155 0.149 RESID 378 (N): 3.895 0.295 -0.857 0.131 0.979 0.557 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 61 Average Difference: -1.964 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 68 Average Difference: -0.131 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.561 ppm Count: 58 Average Difference: 0.060 +/- 1.574 ppm DATA CS_STAT_INFO CA RMS: 2.288 ppm Count: 65 Average Difference: 0.155 +/- 2.301 ppm DATA CS_STAT_INFO CB RMS: 2.335 ppm Count: 63 Average Difference: -1.033 +/- 2.110 ppm DATA CS_STAT_INFO HN RMS: 0.812 ppm Count: 61 Average Difference: -0.175 +/- 0.800 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.662 -1.027 RESID 312 (G): CA 44.750 44.750 44.170 0.580 RESID 312 (G): H 7.807 7.807 7.876 -0.069 RESID 314 (S): N 120.932 120.932 110.993 9.939 RESID 314 (S): HA 4.419 4.419 4.120 0.299 RESID 314 (S): C 175.758 175.758 174.157 1.601 RESID 314 (S): CB 63.883 63.883 62.049 1.834 RESID 314 (S): H 10.352 10.352 8.274 2.078 RESID 315 (C): N 125.726 125.726 125.730 -0.004 RESID 315 (C): HA 4.654 4.654 4.653 0.001 RESID 315 (C): C 176.726 176.726 174.762 1.964 RESID 315 (C): CA 58.228 58.228 59.132 -0.904 RESID 315 (C): CB 32.482 32.482 28.341 4.141 RESID 315 (C): H 9.204 9.204 8.367 0.837 RESID 316 (K): N 127.481 127.481 125.947 1.534 RESID 316 (K): HA 4.656 4.656 4.468 0.188 RESID 316 (K): C 177.105 177.105 176.310 0.795 RESID 316 (K): CA 58.057 58.057 56.431 1.626 RESID 316 (K): CB 32.344 32.344 32.955 -0.611 RESID 316 (K): H 8.945 8.945 8.772 0.173 RESID 317 (H): N 122.050 122.050 116.770 5.280 RESID 317 (H): HA 4.345 4.345 4.564 -0.219 RESID 317 (H): C 176.465 176.465 176.947 -0.482 RESID 317 (H): CA 59.380 59.380 58.758 0.623 RESID 317 (H): CB 31.189 31.189 30.131 1.058 RESID 317 (H): H 8.891 8.891 8.589 0.302 RESID 318 (C): N 115.749 115.749 112.659 3.090 RESID 318 (C): HA 4.807 4.807 4.755 0.052 RESID 318 (C): C 176.936 176.936 174.311 2.625 RESID 318 (C): CA 58.169 58.169 57.478 0.690 RESID 318 (C): CB 31.785 31.785 27.389 4.396 RESID 318 (C): H 8.094 8.094 8.424 -0.330 RESID 319 (K): N 120.183 120.183 118.684 1.499 RESID 319 (K): HA 3.868 3.868 3.992 -0.124 RESID 319 (K): C 174.533 174.533 175.488 -0.955 RESID 319 (K): CA 57.782 57.782 57.112 0.670 RESID 319 (K): CB 28.852 28.852 30.275 -1.423 RESID 319 (K): H 7.884 7.884 8.147 -0.263 RESID 320 (D): N 117.957 117.957 114.938 3.019 RESID 320 (D): HA 4.191 4.191 4.315 -0.124 RESID 320 (D): C 178.069 178.069 174.751 3.318 RESID 320 (D): CA 54.638 54.638 55.505 -0.867 RESID 320 (D): CB 38.718 38.718 40.039 -1.321 RESID 320 (D): H 8.844 8.844 8.697 0.147 RESID 321 (D): N 119.171 119.171 118.575 0.596 RESID 321 (D): HA 4.568 4.568 4.731 -0.163 RESID 321 (D): C 176.983 176.983 176.979 0.004 RESID 321 (D): CA 53.959 53.959 53.352 0.607 RESID 321 (D): CB 41.291 41.291 42.625 -1.334 RESID 321 (D): H 7.226 7.226 7.649 -0.423 RESID 322 (V): N 122.636 122.636 125.942 -3.306 RESID 322 (V): C 176.983 176.983 177.865 -0.882 RESID 322 (V): CA 63.794 63.794 64.671 -0.877 RESID 322 (V): CB 31.488 31.488 31.940 -0.452 RESID 322 (V): H 8.079 8.079 8.610 -0.531 RESID 323 (N): N 118.101 118.101 118.595 -0.494 RESID 323 (N): HA 4.671 4.671 4.455 0.215 RESID 323 (N): C 175.688 175.688 175.373 0.315 RESID 323 (N): CA 53.924 53.924 55.033 -1.109 RESID 323 (N): CB 39.287 39.287 38.777 0.510 RESID 323 (N): H 8.498 8.498 7.979 0.519 RESID 324 (R): N 120.411 120.411 118.785 1.626 RESID 324 (R): HA 4.574 4.574 4.313 0.261 RESID 324 (R): C 173.002 173.002 176.075 -3.073 RESID 324 (R): CA 54.783 54.783 55.652 -0.869 RESID 324 (R): CB 32.661 32.661 31.212 1.449 RESID 324 (R): H 7.897 7.897 7.583 0.314 RESID 325 (L): N 124.200 124.200 121.365 2.835 RESID 325 (L): HA 4.566 4.566 4.386 0.180 RESID 325 (L): C 177.550 177.550 176.962 0.588 RESID 325 (L): CA 55.233 55.233 54.996 0.237 RESID 325 (L): CB 42.700 42.700 42.495 0.205 RESID 325 (L): H 8.418 8.418 8.240 0.178 RESID 326 (C): N 124.365 124.365 123.382 0.983 RESID 326 (C): HA 4.420 4.420 4.951 -0.531 RESID 326 (C): C 174.848 174.848 175.187 -0.339 RESID 326 (C): CA 60.598 60.598 57.932 2.666 RESID 326 (C): CB 32.893 32.893 29.031 3.862 RESID 326 (C): H 9.215 9.215 8.605 0.610 RESID 327 (R): N 127.129 127.129 127.921 -0.792 RESID 327 (R): HA 4.791 4.791 4.209 0.582 RESID 327 (R): C 175.106 175.106 177.027 -1.921 RESID 327 (R): CA 56.547 56.547 58.619 -2.072 RESID 327 (R): CB 29.630 29.630 29.564 0.065 RESID 327 (R): H 8.855 8.855 8.796 0.059 RESID 328 (V): N 123.248 123.248 119.721 3.527 RESID 328 (V): HA 4.114 4.114 3.818 0.296 RESID 328 (V): C 177.635 177.635 177.036 0.599 RESID 328 (V): CA 65.668 65.668 65.010 0.658 RESID 328 (V): CB 32.453 32.453 31.456 0.997 RESID 328 (V): H 9.050 9.050 7.415 1.635 RESID 329 (C): N 117.849 117.849 116.044 1.805 RESID 329 (C): HA 4.916 4.916 4.241 0.675 RESID 329 (C): C 174.962 174.962 175.867 -0.905 RESID 329 (C): CA 58.384 58.384 59.985 -1.601 RESID 329 (C): CB 31.908 31.908 26.400 5.508 RESID 329 (C): H 8.320 8.320 7.782 0.538 RESID 330 (A): N 130.848 130.848 121.119 9.729 RESID 330 (A): HA 4.605 4.605 4.465 0.140 RESID 330 (A): C 174.152 174.152 176.092 -1.940 RESID 330 (A): CA 50.381 50.381 50.148 0.233 RESID 330 (A): CB 19.355 19.355 21.397 -2.042 RESID 330 (A): H 7.037 7.037 7.956 -0.919 RESID 331 (C): N 118.828 118.828 119.046 -0.218 RESID 331 (C): HA 4.685 4.685 4.320 0.365 RESID 331 (C): C 178.081 178.081 175.806 2.275 RESID 331 (C): CA 60.137 60.137 58.196 1.941 RESID 331 (C): CB 30.399 30.399 25.799 4.600 RESID 331 (C): H 7.123 7.123 8.120 -0.997 RESID 332 (H): N 127.771 127.771 124.253 3.518 RESID 332 (H): HA 4.975 4.975 4.536 0.439 RESID 332 (H): C 174.344 174.344 174.065 0.279 RESID 332 (H): CA 52.809 52.809 56.397 -3.588 RESID 332 (H): CB 29.382 29.382 27.735 1.647 RESID 332 (H): H 9.637 9.637 8.939 0.698 RESID 333 (L): N 118.473 118.473 123.227 -4.754 RESID 333 (L): HA 4.561 4.561 4.243 0.318 RESID 333 (L): C 176.573 176.573 176.620 -0.047 RESID 333 (L): CA 56.224 56.224 56.420 -0.196 RESID 333 (L): CB 43.247 43.247 42.375 0.872 RESID 333 (L): H 8.758 8.758 8.034 0.724 RESID 334 (C): N 118.788 118.788 118.396 0.392 RESID 334 (C): HA 5.054 5.054 4.660 0.394 RESID 334 (C): C 176.956 176.956 176.156 0.800 RESID 334 (C): CA 59.022 59.022 59.179 -0.157 RESID 334 (C): CB 32.409 32.409 28.890 3.519 RESID 334 (C): H 8.342 8.342 8.370 -0.028 RESID 335 (G): N 116.131 116.131 108.298 7.833 RESID 335 (G): C 175.028 175.028 174.123 0.905 RESID 335 (G): CA 45.784 45.784 45.060 0.724 RESID 335 (G): H 8.567 8.567 8.078 0.489 RESID 336 (G): N 111.667 111.667 107.206 4.461 RESID 336 (G): C 174.381 174.381 174.812 -0.431 RESID 336 (G): CA 45.024 45.024 43.538 1.486 RESID 336 (G): H 9.545 9.545 7.393 2.152 RESID 337 (R): N 119.315 119.315 123.287 -3.972 RESID 337 (R): HA 4.013 4.013 3.984 0.029 RESID 337 (R): C 175.474 175.474 176.529 -1.055 RESID 337 (R): CA 47.132 47.132 58.079 -10.947 RESID 337 (R): CB 31.363 31.363 29.973 1.390 RESID 337 (R): H 8.787 8.787 8.724 0.063 RESID 338 (Q): N 120.922 120.922 117.569 3.353 RESID 338 (Q): HA 4.334 4.334 4.110 0.224 RESID 338 (Q): C 174.538 174.538 175.647 -1.109 RESID 338 (Q): CA 55.736 55.736 57.510 -1.774 RESID 338 (Q): CB 28.343 28.343 27.747 0.596 RESID 338 (Q): H 9.456 9.456 8.273 1.183 RESID 339 (D): N 117.192 117.192 120.653 -3.461 RESID 339 (D): HA 4.590 4.590 4.950 -0.360 RESID 339 (D): CA 55.308 55.308 51.910 3.398 RESID 339 (D): CB 41.546 41.546 40.896 0.650 RESID 339 (D): H 9.556 9.556 8.422 1.134 RESID 340 (P): HA 4.417 4.417 4.566 -0.149 RESID 340 (P): C 177.904 177.904 177.445 0.459 RESID 340 (P): CA 65.790 65.790 64.341 1.449 RESID 340 (P): CB 31.831 31.831 31.948 -0.117 RESID 341 (D): N 114.799 114.799 116.832 -2.033 RESID 341 (D): HA 4.465 4.465 4.423 0.042 RESID 341 (D): C 176.563 176.563 177.124 -0.561 RESID 341 (D): CA 55.014 55.014 56.159 -1.145 RESID 341 (D): CB 39.451 39.451 39.935 -0.485 RESID 341 (D): H 9.060 9.060 8.739 0.321 RESID 342 (K): N 119.936 119.936 116.529 3.407 RESID 342 (K): HA 4.444 4.444 4.180 0.264 RESID 342 (K): C 175.011 175.011 175.816 -0.805 RESID 342 (K): CA 54.889 54.889 55.824 -0.935 RESID 342 (K): CB 33.051 33.051 32.176 0.875 RESID 342 (K): H 8.093 8.093 7.644 0.449 RESID 343 (Q): N 117.846 117.846 116.909 0.937 RESID 343 (Q): HA 4.414 4.414 4.446 -0.032 RESID 343 (Q): C 176.382 176.382 175.316 1.066 RESID 343 (Q): CA 54.790 54.790 54.509 0.281 RESID 343 (Q): CB 30.871 30.871 31.298 -0.427 RESID 343 (Q): H 7.118 7.118 7.207 -0.089 RESID 344 (L): N 124.170 124.170 120.336 3.834 RESID 344 (L): HA 4.940 4.940 4.636 0.304 RESID 344 (L): C 177.087 177.087 176.706 0.381 RESID 344 (L): CA 53.448 53.448 53.793 -0.345 RESID 344 (L): CB 44.172 44.172 42.874 1.298 RESID 344 (L): H 8.573 8.573 8.566 0.007 RESID 345 (M): N 120.275 120.275 120.790 -0.515 RESID 345 (M): HA 5.429 5.429 5.463 -0.034 RESID 345 (M): C 177.566 177.566 175.546 2.020 RESID 345 (M): CA 53.526 53.526 52.985 0.541 RESID 345 (M): CB 34.097 34.097 33.939 0.158 RESID 345 (M): H 8.321 8.321 8.510 -0.189 RESID 346 (C): N 126.611 126.611 124.454 2.157 RESID 346 (C): HA 5.421 5.421 5.242 0.179 RESID 346 (C): C 177.686 177.686 175.835 1.851 RESID 346 (C): CA 60.042 60.042 56.989 3.053 RESID 346 (C): CB 32.495 32.495 29.924 2.571 RESID 346 (C): H 9.213 9.213 8.600 0.613 RESID 347 (D): N 130.710 130.710 128.016 2.694 RESID 347 (D): HA 4.553 4.553 4.594 -0.041 RESID 347 (D): C 175.499 175.499 177.417 -1.918 RESID 347 (D): CA 57.567 57.567 56.898 0.669 RESID 347 (D): CB 41.950 41.950 41.028 0.922 RESID 347 (D): H 9.136 9.136 8.679 0.457 RESID 348 (E): N 123.357 123.357 118.687 4.670 RESID 348 (E): HA 4.779 4.779 4.262 0.517 RESID 348 (E): C 176.674 176.674 177.660 -0.986 RESID 348 (E): CA 58.321 58.321 58.186 0.135 RESID 348 (E): CB 30.806 30.806 30.178 0.628 RESID 348 (E): H 9.449 9.449 8.426 1.023 RESID 349 (C): N 118.590 118.590 115.494 3.096 RESID 349 (C): HA 4.754 4.754 4.703 0.051 RESID 349 (C): C 174.187 174.187 174.600 -0.413 RESID 349 (C): CA 59.917 59.917 58.768 1.149 RESID 349 (C): CB 32.166 32.166 29.027 3.139 RESID 349 (C): H 8.471 8.471 7.792 0.679 RESID 350 (D): N 117.678 117.678 119.425 -1.747 RESID 350 (D): HA 4.550 4.550 4.368 0.182 RESID 350 (D): C 178.088 178.088 174.837 3.251 RESID 350 (D): CA 57.153 57.153 55.472 1.681 RESID 350 (D): CB 40.148 40.148 38.275 1.873 RESID 350 (D): H 7.822 7.822 8.910 -1.088 RESID 351 (M): N 118.193 118.193 116.448 1.745 RESID 351 (M): HA 4.507 4.507 4.805 -0.298 RESID 351 (M): C 172.894 172.894 174.971 -2.077 RESID 351 (M): CA 55.014 55.014 54.312 0.702 RESID 351 (M): CB 35.170 35.170 36.807 -1.637 RESID 351 (M): H 8.056 8.056 7.303 0.753 RESID 352 (A): N 123.951 123.951 121.894 2.057 RESID 352 (A): HA 5.389 5.389 5.525 -0.136 RESID 352 (A): C 177.089 177.089 176.125 0.964 RESID 352 (A): CA 50.330 50.330 50.252 0.078 RESID 352 (A): CB 21.544 21.544 21.270 0.274 RESID 352 (A): H 8.621 8.621 8.653 -0.032 RESID 353 (F): N 115.173 115.173 120.506 -5.333 RESID 353 (F): HA 5.188 5.188 5.141 0.047 RESID 353 (F): C 177.117 177.117 176.263 0.854 RESID 353 (F): CA 56.573 56.573 57.629 -1.056 RESID 353 (F): CB 43.407 43.407 42.804 0.603 RESID 353 (F): H 8.905 8.905 8.270 0.635 RESID 354 (H): N 122.566 122.566 123.329 -0.763 RESID 354 (H): HA 4.622 4.622 4.506 0.116 RESID 354 (H): C 179.720 179.720 176.483 3.237 RESID 354 (H): CA 58.605 58.605 56.223 2.382 RESID 354 (H): CB 31.209 31.209 28.966 2.243 RESID 354 (H): H 9.239 9.239 8.415 0.824 RESID 355 (I): N 116.151 116.151 118.551 -2.400 RESID 355 (I): HA 3.875 3.875 3.833 0.042 RESID 355 (I): CA 65.438 65.438 64.922 0.516 RESID 355 (I): CB 36.392 36.392 37.483 -1.091 RESID 355 (I): H 8.717 8.717 8.316 0.401 RESID 356 (Y): N 111.152 111.152 115.377 -4.225 RESID 356 (Y): HA 4.786 4.786 4.561 0.225 RESID 356 (Y): CA 55.364 55.364 58.900 -3.536 RESID 356 (Y): CB 36.945 36.945 38.943 -1.998 RESID 356 (Y): H 6.118 6.118 8.120 -2.002 RESID 357 (C): N 122.301 122.301 117.716 4.585 RESID 357 (C): HA 4.502 4.502 4.093 0.409 RESID 357 (C): C 175.353 175.353 175.357 -0.004 RESID 357 (C): CA 62.514 62.514 59.053 3.461 RESID 357 (C): CB 31.040 31.040 26.942 4.098 RESID 357 (C): H 7.545 7.545 7.700 -0.155 RESID 358 (L): N 119.271 119.271 120.897 -1.626 RESID 358 (L): HA 4.018 4.018 4.220 -0.202 RESID 358 (L): C 176.536 176.536 177.189 -0.653 RESID 358 (L): CA 55.368 55.368 54.575 0.792 RESID 358 (L): CB 44.023 44.023 42.004 2.019 RESID 358 (L): H 6.384 6.384 7.414 -1.030 RESID 359 (D): N 117.469 117.469 118.814 -1.345 RESID 359 (D): HA 3.982 3.982 4.395 -0.413 RESID 359 (D): CA 50.504 50.504 55.917 -5.413 RESID 359 (D): CB 43.625 43.625 38.920 4.705 RESID 359 (D): H 8.137 8.137 8.459 -0.322 RESID 360 (P): HA 5.182 5.182 4.685 0.497 RESID 360 (P): CA 62.121 62.121 60.970 1.151 RESID 360 (P): CB 32.976 32.976 31.722 1.254 RESID 361 (P): HA 4.451 4.451 4.349 0.102 RESID 361 (P): C 175.947 175.947 176.765 -0.818 RESID 361 (P): CA 63.213 63.213 62.209 1.004 RESID 361 (P): CB 32.327 32.327 32.786 -0.459 RESID 362 (L): N 121.220 121.220 127.670 -6.450 RESID 362 (L): HA 4.704 4.704 4.089 0.615 RESID 362 (L): C 174.885 174.885 177.911 -3.026 RESID 362 (L): CA 53.712 53.712 57.007 -3.295 RESID 362 (L): CB 43.934 43.934 42.301 1.633 RESID 362 (L): H 7.735 7.735 8.518 -0.783 RESID 363 (S): N 113.569 113.569 113.175 0.394 RESID 363 (S): HA 4.420 4.420 4.155 0.265 RESID 363 (S): C 177.973 177.973 174.866 3.107 RESID 363 (S): CA 59.368 59.368 59.736 -0.368 RESID 363 (S): CB 65.128 65.128 62.472 2.656 RESID 363 (S): H 7.487 7.487 8.240 -0.753 RESID 364 (S): N 113.569 113.569 114.733 -1.164 RESID 364 (S): HA 4.420 4.420 4.295 0.125 RESID 364 (S): C 173.611 173.611 173.195 0.416 RESID 364 (S): CA 57.160 57.160 58.814 -1.654 RESID 364 (S): CB 65.128 65.128 63.404 1.724 RESID 364 (S): H 7.487 7.487 7.701 -0.214 RESID 365 (V): N 122.983 122.983 119.311 3.672 RESID 365 (V): HA 3.925 3.925 3.699 0.226 RESID 365 (V): CA 61.315 61.315 62.196 -0.881 RESID 365 (V): CB 32.277 32.277 30.508 1.770 RESID 365 (V): H 8.684 8.684 8.046 0.638 RESID 366 (P): HA 4.501 4.501 4.160 0.341 RESID 366 (P): C 175.100 175.100 176.687 -1.587 RESID 366 (P): CA 62.967 62.967 64.268 -1.301 RESID 366 (P): CB 32.474 32.474 31.941 0.533 RESID 367 (S): N 116.642 116.642 111.232 5.410 RESID 367 (S): HA 4.819 4.819 4.482 0.337 RESID 367 (S): C 174.431 174.431 174.485 -0.054 RESID 367 (S): CA 58.695 58.695 56.386 2.309 RESID 367 (S): CB 63.904 63.904 65.462 -1.558 RESID 367 (S): H 8.642 8.642 7.245 1.397 RESID 368 (E): N 121.189 121.189 120.440 0.749 RESID 368 (E): HA 4.342 4.342 4.019 0.323 RESID 368 (E): C 177.588 177.588 176.252 1.336 RESID 368 (E): CA 56.764 56.764 58.731 -1.967 RESID 368 (E): CB 30.733 30.733 29.844 0.889 RESID 368 (E): H 8.051 8.051 8.893 -0.842 RESID 369 (D): N 120.177 120.177 113.954 6.223 RESID 369 (D): HA 4.319 4.319 4.533 -0.214 RESID 369 (D): C 176.928 176.928 174.289 2.639 RESID 369 (D): CA 55.851 55.851 54.929 0.922 RESID 369 (D): CB 42.124 42.124 41.324 0.800 RESID 369 (D): H 8.363 8.363 7.961 0.402 RESID 370 (E): N 117.951 117.951 121.313 -3.362 RESID 370 (E): HA 4.499 4.499 4.775 -0.276 RESID 370 (E): C 174.983 174.983 175.103 -0.120 RESID 370 (E): CA 55.632 55.632 55.750 -0.118 RESID 370 (E): CB 31.945 31.945 31.032 0.913 RESID 370 (E): H 7.908 7.908 8.170 -0.262 RESID 371 (W): N 125.695 125.695 124.042 1.653 RESID 371 (W): HA 4.577 4.577 4.544 0.033 RESID 371 (W): C 171.894 171.894 172.962 -1.068 RESID 371 (W): CA 59.831 59.831 56.412 3.419 RESID 371 (W): CB 31.112 31.112 29.460 1.652 RESID 371 (W): H 8.961 8.961 7.916 1.045 RESID 372 (Y): N 123.096 123.096 118.276 4.820 RESID 372 (Y): HA 4.315 4.315 4.428 -0.113 RESID 372 (Y): C 174.035 174.035 175.406 -1.371 RESID 372 (Y): CA 55.461 55.461 56.127 -0.666 RESID 372 (Y): CB 41.811 41.811 40.675 1.137 RESID 372 (Y): H 6.842 6.842 8.020 -1.178 RESID 373 (C): N 128.017 128.017 122.644 5.373 RESID 373 (C): HA 5.214 5.214 3.865 1.349 RESID 373 (C): CA 57.567 57.567 55.946 1.621 RESID 373 (C): CB 30.928 30.928 27.354 3.574 RESID 373 (C): H 9.314 9.314 8.370 0.944 RESID 374 (P): HA 3.951 3.951 4.071 -0.120 RESID 374 (P): C 174.243 174.243 178.584 -4.341 RESID 374 (P): CA 65.563 65.563 65.342 0.221 RESID 374 (P): CB 32.386 32.386 31.885 0.501 RESID 375 (E): N 117.112 117.112 116.602 0.510 RESID 375 (E): HA 4.219 4.219 4.176 0.043 RESID 375 (E): C 177.141 177.141 177.959 -0.818 RESID 375 (E): CA 58.273 58.273 58.641 -0.368 RESID 375 (E): CB 30.855 30.855 29.433 1.422 RESID 375 (E): H 8.147 8.147 8.842 -0.695 RESID 376 (C): N 122.888 122.888 114.237 8.651 RESID 376 (C): HA 4.032 4.032 5.068 -1.036 RESID 376 (C): C 174.148 174.148 176.518 -2.370 RESID 376 (C): CA 62.569 62.569 57.468 5.101 RESID 376 (C): CB 31.290 31.290 27.668 3.622 RESID 376 (C): H 8.074 8.074 7.874 0.200 RESID 377 (R): N 117.953 117.953 123.259 -5.306 RESID 377 (R): HA 4.551 4.551 4.074 0.477 RESID 377 (R): C 175.244 175.244 177.056 -1.812 RESID 377 (R): CA 56.556 56.556 57.659 -1.103 RESID 377 (R): CB 30.795 30.795 29.958 0.837 RESID 377 (R): H 7.835 7.835 8.484 -0.649 RESID 378 (N): N 120.113 120.113 116.424 3.689 RESID 378 (N): HA 4.878 4.878 4.697 0.181 RESID 378 (N): C 173.937 173.937 174.801 -0.864 RESID 378 (N): CA 53.317 53.317 53.401 -0.084 RESID 378 (N): CB 39.591 39.591 38.641 0.950 RESID 378 (N): H 8.200 8.200 8.206 -0.006 N HA C CA CB H RESID 314 (S): 9.939 0.299 1.601 ----- 1.834 2.078 RESID 315 (C): -0.004 0.001 1.964 -0.904 4.141 0.837 RESID 316 (K): 1.534 0.188 0.795 1.626 -0.611 0.173 RESID 317 (H): 5.280 -0.219 -0.482 0.623 1.058 0.302 RESID 318 (C): 3.090 0.052 2.625 0.690 4.396 -0.330 RESID 319 (K): 1.499 -0.124 -0.955 0.670 -1.423 -0.263 RESID 320 (D): 3.019 -0.124 3.318 -0.867 -1.321 0.147 RESID 321 (D): 0.596 -0.163 0.004 0.607 -1.334 -0.423 RESID 322 (V): -3.306 ----- -0.882 -0.877 -0.452 -0.531 RESID 323 (N): -0.494 0.215 0.315 -1.109 0.510 0.519 RESID 324 (R): 1.626 0.261 -3.073 -0.869 1.449 0.314 RESID 325 (L): 2.835 0.180 0.588 0.237 0.205 0.178 RESID 326 (C): 0.983 -0.531 -0.339 2.666 3.862 0.610 RESID 327 (R): -0.792 0.582 -1.921 -2.072 0.065 0.059 RESID 328 (V): 3.527 0.296 0.599 0.658 0.997 1.635 RESID 329 (C): 1.805 0.675 -0.905 -1.601 5.508 0.538 RESID 330 (A): 9.729 0.140 -1.940 0.233 -2.042 -0.919 RESID 331 (C): -0.218 0.365 2.275 1.941 4.600 -0.997 RESID 332 (H): 3.518 0.439 0.279 -3.588 1.647 0.698 RESID 333 (L): -4.754 0.318 -0.047 -0.196 0.872 0.724 RESID 334 (C): 0.392 0.394 0.800 -0.157 3.519 -0.028 RESID 335 (G): 7.833 ----- 0.905 0.724 ----- 0.489 RESID 336 (G): 4.461 ----- -0.431 1.486 ----- 2.152 RESID 337 (R): -3.972 0.029 -1.055 -10.947 1.390 0.063 RESID 338 (Q): 3.353 0.224 -1.109 -1.774 0.596 1.183 RESID 339 (D): -3.461 -0.360 ----- 3.398 0.650 1.134 RESID 340 (P): ----- -0.149 0.459 1.449 -0.117 ----- RESID 341 (D): -2.033 0.042 -0.561 -1.145 -0.485 0.321 RESID 342 (K): 3.407 0.264 -0.805 -0.935 0.875 0.449 RESID 343 (Q): 0.937 -0.032 1.066 0.281 -0.427 -0.089 RESID 344 (L): 3.834 0.304 0.381 -0.345 1.298 0.007 RESID 345 (M): -0.515 -0.034 2.020 0.541 0.158 -0.189 RESID 346 (C): 2.157 0.179 1.851 3.053 2.571 0.613 RESID 347 (D): 2.694 -0.041 -1.918 0.669 0.922 0.457 RESID 348 (E): 4.670 0.517 -0.986 0.135 0.628 1.023 RESID 349 (C): 3.096 0.051 -0.413 1.149 3.139 0.679 RESID 350 (D): -1.747 0.182 3.251 1.681 1.873 -1.088 RESID 351 (M): 1.745 -0.298 -2.077 0.702 -1.637 0.753 RESID 352 (A): 2.057 -0.136 0.964 0.078 0.274 -0.032 RESID 353 (F): -5.333 0.047 0.854 -1.056 0.603 0.635 RESID 354 (H): -0.763 0.116 3.237 2.382 2.243 0.824 RESID 355 (I): -2.400 0.042 ----- 0.516 -1.091 0.401 RESID 356 (Y): -4.225 0.225 ----- -3.536 -1.998 -2.002 RESID 357 (C): 4.585 0.409 -0.004 3.461 4.098 -0.155 RESID 358 (L): -1.626 -0.202 -0.653 0.792 2.019 -1.030 RESID 359 (D): -1.345 -0.413 ----- -5.413 4.705 -0.322 RESID 360 (P): ----- 0.497 ----- 1.151 1.254 ----- RESID 361 (P): ----- 0.102 -0.818 1.004 -0.459 ----- RESID 362 (L): -6.450 0.615 -3.026 -3.295 1.633 -0.783 RESID 363 (S): 0.394 0.265 3.107 -0.368 2.656 -0.753 RESID 364 (S): -1.164 0.125 0.416 -1.654 1.724 -0.214 RESID 365 (V): 3.672 0.226 ----- -0.881 1.770 0.638 RESID 366 (P): ----- 0.341 -1.587 -1.301 0.533 ----- RESID 367 (S): 5.410 0.337 -0.054 2.309 -1.558 1.397 RESID 368 (E): 0.749 0.323 1.336 -1.967 0.889 -0.842 RESID 369 (D): 6.223 -0.214 2.639 0.922 0.800 0.402 RESID 370 (E): -3.362 -0.276 -0.120 -0.118 0.913 -0.262 RESID 371 (W): 1.653 0.033 -1.068 3.419 1.652 1.045 RESID 372 (Y): 4.820 -0.113 -1.371 -0.666 1.137 -1.178 RESID 373 (C): 5.373 1.349 ----- 1.621 3.574 0.944 RESID 374 (P): ----- -0.120 -4.341 0.221 0.501 ----- RESID 375 (E): 0.510 0.043 -0.818 -0.368 1.422 -0.695 RESID 376 (C): 8.651 -1.036 -2.370 5.101 3.622 0.200 RESID 377 (R): -5.306 0.477 -1.812 -1.103 0.837 -0.649 RESID 378 (N): 3.689 0.181 -0.864 -0.084 0.950 -0.006 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 61 Average Difference: -1.329 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 68 Average Difference: -0.104 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.661 ppm Count: 58 Average Difference: 0.020 +/- 1.676 ppm DATA CS_STAT_INFO CA RMS: 2.249 ppm Count: 65 Average Difference: 0.006 +/- 2.267 ppm DATA CS_STAT_INFO CB RMS: 2.095 ppm Count: 63 Average Difference: -1.168 +/- 1.753 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 61 Average Difference: -0.177 +/- 0.791 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 111.438 -0.803 RESID 312 (G): CA 44.750 44.750 44.645 0.105 RESID 312 (G): H 7.807 7.807 8.333 -0.526 RESID 314 (S): N 120.932 120.932 117.518 3.414 RESID 314 (S): HA 4.419 4.419 4.568 -0.149 RESID 314 (S): C 175.758 175.758 173.217 2.541 RESID 314 (S): CB 63.883 63.883 65.741 -1.858 RESID 314 (S): H 10.352 10.352 8.278 2.074 RESID 315 (C): N 125.726 125.726 121.716 4.010 RESID 315 (C): HA 4.654 4.654 4.654 0.000 RESID 315 (C): C 176.726 176.726 175.421 1.305 RESID 315 (C): CA 58.228 58.228 58.575 -0.347 RESID 315 (C): CB 32.482 32.482 27.701 4.781 RESID 315 (C): H 9.204 9.204 8.679 0.525 RESID 316 (K): N 127.481 127.481 124.164 3.317 RESID 316 (K): HA 4.656 4.656 4.232 0.424 RESID 316 (K): C 177.105 177.105 176.805 0.300 RESID 316 (K): CA 58.057 58.057 57.743 0.314 RESID 316 (K): CB 32.344 32.344 33.098 -0.754 RESID 316 (K): H 8.945 8.945 8.747 0.198 RESID 317 (H): N 122.050 122.050 115.751 6.299 RESID 317 (H): HA 4.345 4.345 4.745 -0.400 RESID 317 (H): C 176.465 176.465 176.393 0.072 RESID 317 (H): CA 59.380 59.380 57.427 1.953 RESID 317 (H): CB 31.189 31.189 29.839 1.350 RESID 317 (H): H 8.891 8.891 8.616 0.275 RESID 318 (C): N 115.749 115.749 117.306 -1.557 RESID 318 (C): HA 4.807 4.807 4.798 0.009 RESID 318 (C): C 176.936 176.936 176.325 0.611 RESID 318 (C): CA 58.169 58.169 59.463 -1.294 RESID 318 (C): CB 31.785 31.785 27.632 4.153 RESID 318 (C): H 8.094 8.094 8.417 -0.323 RESID 319 (K): N 120.183 120.183 119.745 0.438 RESID 319 (K): HA 3.868 3.868 4.008 -0.140 RESID 319 (K): C 174.533 174.533 177.332 -2.799 RESID 319 (K): CA 57.782 57.782 59.412 -1.630 RESID 319 (K): CB 28.852 28.852 31.879 -3.027 RESID 319 (K): H 7.884 7.884 8.265 -0.381 RESID 320 (D): N 117.957 117.957 116.278 1.679 RESID 320 (D): HA 4.191 4.191 4.518 -0.327 RESID 320 (D): C 178.069 178.069 176.484 1.585 RESID 320 (D): CA 54.638 54.638 55.626 -0.988 RESID 320 (D): CB 38.718 38.718 40.808 -2.090 RESID 320 (D): H 8.844 8.844 8.319 0.525 RESID 321 (D): N 119.171 119.171 119.678 -0.507 RESID 321 (D): HA 4.568 4.568 4.803 -0.235 RESID 321 (D): C 176.983 176.983 177.290 -0.307 RESID 321 (D): CA 53.959 53.959 53.571 0.388 RESID 321 (D): CB 41.291 41.291 41.706 -0.415 RESID 321 (D): H 7.226 7.226 7.577 -0.351 RESID 322 (V): N 122.636 122.636 125.632 -2.996 RESID 322 (V): C 176.983 176.983 176.042 0.941 RESID 322 (V): CA 63.794 63.794 65.281 -1.487 RESID 322 (V): CB 31.488 31.488 32.336 -0.848 RESID 322 (V): H 8.079 8.079 8.556 -0.477 RESID 323 (N): N 118.101 118.101 114.818 3.283 RESID 323 (N): HA 4.671 4.671 4.522 0.149 RESID 323 (N): C 175.688 175.688 175.383 0.305 RESID 323 (N): CA 53.924 53.924 54.297 -0.373 RESID 323 (N): CB 39.287 39.287 38.313 0.974 RESID 323 (N): H 8.498 8.498 8.077 0.421 RESID 324 (R): N 120.411 120.411 117.228 3.183 RESID 324 (R): HA 4.574 4.574 4.206 0.368 RESID 324 (R): C 173.002 173.002 174.255 -1.253 RESID 324 (R): CA 54.783 54.783 56.309 -1.526 RESID 324 (R): CB 32.661 32.661 28.296 4.365 RESID 324 (R): H 7.897 7.897 7.749 0.148 RESID 325 (L): N 124.200 124.200 117.968 6.232 RESID 325 (L): HA 4.566 4.566 4.410 0.156 RESID 325 (L): C 177.550 177.550 176.686 0.864 RESID 325 (L): CA 55.233 55.233 54.088 1.145 RESID 325 (L): CB 42.700 42.700 43.132 -0.432 RESID 325 (L): H 8.418 8.418 7.708 0.710 RESID 326 (C): N 124.365 124.365 121.970 2.395 RESID 326 (C): HA 4.420 4.420 4.832 -0.412 RESID 326 (C): C 174.848 174.848 175.847 -0.999 RESID 326 (C): CA 60.598 60.598 57.698 2.900 RESID 326 (C): CB 32.893 32.893 24.830 8.063 RESID 326 (C): H 9.215 9.215 8.873 0.342 RESID 327 (R): N 127.129 127.129 122.184 4.945 RESID 327 (R): HA 4.791 4.791 4.365 0.426 RESID 327 (R): C 175.106 175.106 176.669 -1.563 RESID 327 (R): CA 56.547 56.547 58.944 -2.397 RESID 327 (R): CB 29.630 29.630 29.716 -0.086 RESID 327 (R): H 8.855 8.855 7.800 1.055 RESID 328 (V): N 123.248 123.248 117.751 5.497 RESID 328 (V): HA 4.114 4.114 3.869 0.245 RESID 328 (V): C 177.635 177.635 177.553 0.082 RESID 328 (V): CA 65.668 65.668 65.214 0.454 RESID 328 (V): CB 32.453 32.453 31.916 0.537 RESID 328 (V): H 9.050 9.050 7.883 1.167 RESID 329 (C): N 117.849 117.849 114.395 3.454 RESID 329 (C): HA 4.916 4.916 4.351 0.565 RESID 329 (C): C 174.962 174.962 175.261 -0.299 RESID 329 (C): CA 58.384 58.384 59.587 -1.203 RESID 329 (C): CB 31.908 31.908 25.956 5.952 RESID 329 (C): H 8.320 8.320 8.453 -0.133 RESID 330 (A): N 130.848 130.848 120.441 10.407 RESID 330 (A): HA 4.605 4.605 4.655 -0.050 RESID 330 (A): C 174.152 174.152 177.424 -3.272 RESID 330 (A): CA 50.381 50.381 49.947 0.435 RESID 330 (A): CB 19.355 19.355 21.526 -2.171 RESID 330 (A): H 7.037 7.037 7.859 -0.822 RESID 331 (C): N 118.828 118.828 118.554 0.274 RESID 331 (C): HA 4.685 4.685 4.496 0.189 RESID 331 (C): C 178.081 178.081 176.283 1.798 RESID 331 (C): CA 60.137 60.137 58.812 1.325 RESID 331 (C): CB 30.399 30.399 26.107 4.292 RESID 331 (C): H 7.123 7.123 8.627 -1.504 RESID 332 (H): N 127.771 127.771 123.347 4.424 RESID 332 (H): HA 4.975 4.975 4.341 0.634 RESID 332 (H): C 174.344 174.344 175.790 -1.446 RESID 332 (H): CA 52.809 52.809 58.567 -5.758 RESID 332 (H): CB 29.382 29.382 29.609 -0.227 RESID 332 (H): H 9.637 9.637 8.988 0.649 RESID 333 (L): N 118.473 118.473 119.402 -0.929 RESID 333 (L): HA 4.561 4.561 3.942 0.619 RESID 333 (L): C 176.573 176.573 177.453 -0.880 RESID 333 (L): CA 56.224 56.224 56.715 -0.492 RESID 333 (L): CB 43.247 43.247 42.108 1.139 RESID 333 (L): H 8.758 8.758 7.941 0.817 RESID 334 (C): N 118.788 118.788 112.967 5.821 RESID 334 (C): HA 5.054 5.054 4.884 0.170 RESID 334 (C): C 176.956 176.956 175.982 0.974 RESID 334 (C): CA 59.022 59.022 57.724 1.298 RESID 334 (C): CB 32.409 32.409 30.443 1.966 RESID 334 (C): H 8.342 8.342 8.069 0.273 RESID 335 (G): N 116.131 116.131 109.938 6.193 RESID 335 (G): C 175.028 175.028 174.406 0.622 RESID 335 (G): CA 45.784 45.784 45.323 0.461 RESID 335 (G): H 8.567 8.567 8.592 -0.025 RESID 336 (G): N 111.667 111.667 106.919 4.748 RESID 336 (G): C 174.381 174.381 174.900 -0.519 RESID 336 (G): CA 45.024 45.024 45.169 -0.145 RESID 336 (G): H 9.545 9.545 8.248 1.297 RESID 337 (R): N 119.315 119.315 119.657 -0.342 RESID 337 (R): HA 4.013 4.013 4.096 -0.083 RESID 337 (R): C 175.474 175.474 177.183 -1.709 RESID 337 (R): CA 47.132 47.132 58.201 -11.069 RESID 337 (R): CB 31.363 31.363 30.150 1.213 RESID 337 (R): H 8.787 8.787 8.286 0.501 RESID 338 (Q): N 120.922 120.922 118.898 2.024 RESID 338 (Q): HA 4.334 4.334 4.357 -0.023 RESID 338 (Q): C 174.538 174.538 176.260 -1.722 RESID 338 (Q): CA 55.736 55.736 56.354 -0.618 RESID 338 (Q): CB 28.343 28.343 29.313 -0.970 RESID 338 (Q): H 9.456 9.456 7.940 1.516 RESID 339 (D): N 117.192 117.192 119.352 -2.160 RESID 339 (D): HA 4.590 4.590 5.105 -0.515 RESID 339 (D): CA 55.308 55.308 51.767 3.541 RESID 339 (D): CB 41.546 41.546 41.462 0.084 RESID 339 (D): H 9.556 9.556 8.649 0.907 RESID 340 (P): HA 4.417 4.417 4.509 -0.092 RESID 340 (P): C 177.904 177.904 177.214 0.690 RESID 340 (P): CA 65.790 65.790 64.671 1.119 RESID 340 (P): CB 31.831 31.831 31.855 -0.024 RESID 341 (D): N 114.799 114.799 116.710 -1.911 RESID 341 (D): HA 4.465 4.465 4.391 0.074 RESID 341 (D): C 176.563 176.563 177.003 -0.440 RESID 341 (D): CA 55.014 55.014 56.320 -1.306 RESID 341 (D): CB 39.451 39.451 39.629 -0.178 RESID 341 (D): H 9.060 9.060 8.560 0.500 RESID 342 (K): N 119.936 119.936 116.533 3.403 RESID 342 (K): HA 4.444 4.444 4.127 0.317 RESID 342 (K): C 175.011 175.011 175.913 -0.902 RESID 342 (K): CA 54.889 54.889 55.637 -0.748 RESID 342 (K): CB 33.051 33.051 31.894 1.157 RESID 342 (K): H 8.093 8.093 7.624 0.469 RESID 343 (Q): N 117.846 117.846 118.020 -0.174 RESID 343 (Q): HA 4.414 4.414 4.265 0.149 RESID 343 (Q): C 176.382 176.382 175.334 1.048 RESID 343 (Q): CA 54.790 54.790 55.263 -0.472 RESID 343 (Q): CB 30.871 30.871 30.431 0.440 RESID 343 (Q): H 7.118 7.118 7.153 -0.035 RESID 344 (L): N 124.170 124.170 122.641 1.529 RESID 344 (L): HA 4.940 4.940 4.551 0.389 RESID 344 (L): C 177.087 177.087 176.442 0.645 RESID 344 (L): CA 53.448 53.448 54.128 -0.680 RESID 344 (L): CB 44.172 44.172 43.344 0.828 RESID 344 (L): H 8.573 8.573 8.634 -0.061 RESID 345 (M): N 120.275 120.275 121.837 -1.562 RESID 345 (M): HA 5.429 5.429 5.430 -0.001 RESID 345 (M): C 177.566 177.566 175.639 1.927 RESID 345 (M): CA 53.526 53.526 53.005 0.521 RESID 345 (M): CB 34.097 34.097 34.324 -0.227 RESID 345 (M): H 8.321 8.321 8.145 0.176 RESID 346 (C): N 126.611 126.611 124.469 2.142 RESID 346 (C): HA 5.421 5.421 5.276 0.145 RESID 346 (C): C 177.686 177.686 175.765 1.921 RESID 346 (C): CA 60.042 60.042 57.114 2.928 RESID 346 (C): CB 32.495 32.495 29.577 2.918 RESID 346 (C): H 9.213 9.213 8.644 0.569 RESID 347 (D): N 130.710 130.710 128.228 2.482 RESID 347 (D): HA 4.553 4.553 4.536 0.017 RESID 347 (D): C 175.499 175.499 177.122 -1.623 RESID 347 (D): CA 57.567 57.567 57.230 0.337 RESID 347 (D): CB 41.950 41.950 41.216 0.734 RESID 347 (D): H 9.136 9.136 8.800 0.336 RESID 348 (E): N 123.357 123.357 118.180 5.177 RESID 348 (E): HA 4.779 4.779 4.327 0.452 RESID 348 (E): C 176.674 176.674 177.270 -0.596 RESID 348 (E): CA 58.321 58.321 58.674 -0.353 RESID 348 (E): CB 30.806 30.806 30.185 0.621 RESID 348 (E): H 9.449 9.449 8.256 1.193 RESID 349 (C): N 118.590 118.590 115.721 2.869 RESID 349 (C): HA 4.754 4.754 4.817 -0.063 RESID 349 (C): C 174.187 174.187 174.426 -0.239 RESID 349 (C): CA 59.917 59.917 58.419 1.498 RESID 349 (C): CB 32.166 32.166 28.728 3.438 RESID 349 (C): H 8.471 8.471 7.806 0.665 RESID 350 (D): N 117.678 117.678 118.356 -0.678 RESID 350 (D): HA 4.550 4.550 4.407 0.143 RESID 350 (D): C 178.088 178.088 174.733 3.355 RESID 350 (D): CA 57.153 57.153 55.542 1.611 RESID 350 (D): CB 40.148 40.148 38.462 1.686 RESID 350 (D): H 7.822 7.822 8.890 -1.068 RESID 351 (M): N 118.193 118.193 114.556 3.637 RESID 351 (M): HA 4.507 4.507 5.113 -0.606 RESID 351 (M): C 172.894 172.894 174.914 -2.020 RESID 351 (M): CA 55.014 55.014 54.119 0.895 RESID 351 (M): CB 35.170 35.170 37.733 -2.563 RESID 351 (M): H 8.056 8.056 7.422 0.634 RESID 352 (A): N 123.951 123.951 121.472 2.479 RESID 352 (A): HA 5.389 5.389 5.397 -0.008 RESID 352 (A): C 177.089 177.089 176.717 0.372 RESID 352 (A): CA 50.330 50.330 50.277 0.053 RESID 352 (A): CB 21.544 21.544 21.272 0.272 RESID 352 (A): H 8.621 8.621 8.276 0.345 RESID 353 (F): N 115.173 115.173 120.582 -5.409 RESID 353 (F): HA 5.188 5.188 4.751 0.437 RESID 353 (F): C 177.117 177.117 175.997 1.120 RESID 353 (F): CA 56.573 56.573 57.191 -0.618 RESID 353 (F): CB 43.407 43.407 41.678 1.729 RESID 353 (F): H 8.905 8.905 8.477 0.428 RESID 354 (H): N 122.566 122.566 125.860 -3.294 RESID 354 (H): HA 4.622 4.622 4.641 -0.019 RESID 354 (H): C 179.720 179.720 176.478 3.242 RESID 354 (H): CA 58.605 58.605 56.408 2.197 RESID 354 (H): CB 31.209 31.209 29.743 1.466 RESID 354 (H): H 9.239 9.239 8.858 0.381 RESID 355 (I): N 116.151 116.151 117.882 -1.731 RESID 355 (I): HA 3.875 3.875 3.701 0.174 RESID 355 (I): CA 65.438 65.438 64.522 0.916 RESID 355 (I): CB 36.392 36.392 37.281 -0.889 RESID 355 (I): H 8.717 8.717 8.272 0.445 RESID 356 (Y): N 111.152 111.152 115.329 -4.177 RESID 356 (Y): HA 4.786 4.786 4.594 0.192 RESID 356 (Y): CA 55.364 55.364 58.873 -3.509 RESID 356 (Y): CB 36.945 36.945 38.985 -2.040 RESID 356 (Y): H 6.118 6.118 8.044 -1.926 RESID 357 (C): N 122.301 122.301 117.727 4.574 RESID 357 (C): HA 4.502 4.502 3.767 0.735 RESID 357 (C): C 175.353 175.353 175.091 0.262 RESID 357 (C): CA 62.514 62.514 59.114 3.400 RESID 357 (C): CB 31.040 31.040 26.583 4.457 RESID 357 (C): H 7.545 7.545 7.552 -0.007 RESID 358 (L): N 119.271 119.271 120.387 -1.116 RESID 358 (L): HA 4.018 4.018 4.079 -0.061 RESID 358 (L): C 176.536 176.536 176.699 -0.163 RESID 358 (L): CA 55.368 55.368 55.332 0.036 RESID 358 (L): CB 44.023 44.023 41.969 2.054 RESID 358 (L): H 6.384 6.384 7.160 -0.776 RESID 359 (D): N 117.469 117.469 119.750 -2.281 RESID 359 (D): HA 3.982 3.982 4.405 -0.423 RESID 359 (D): CA 50.504 50.504 56.319 -5.815 RESID 359 (D): CB 43.625 43.625 40.165 3.460 RESID 359 (D): H 8.137 8.137 8.540 -0.403 RESID 360 (P): HA 5.182 5.182 4.594 0.588 RESID 360 (P): CA 62.121 62.121 61.142 0.979 RESID 360 (P): CB 32.976 32.976 31.749 1.227 RESID 361 (P): HA 4.451 4.451 4.364 0.087 RESID 361 (P): C 175.947 175.947 176.741 -0.794 RESID 361 (P): CA 63.213 63.213 62.112 1.101 RESID 361 (P): CB 32.327 32.327 32.879 -0.552 RESID 362 (L): N 121.220 121.220 126.945 -5.725 RESID 362 (L): HA 4.704 4.704 4.010 0.694 RESID 362 (L): C 174.885 174.885 177.823 -2.938 RESID 362 (L): CA 53.712 53.712 57.224 -3.512 RESID 362 (L): CB 43.934 43.934 42.309 1.625 RESID 362 (L): H 7.735 7.735 8.483 -0.748 RESID 363 (S): N 113.569 113.569 111.968 1.601 RESID 363 (S): HA 4.420 4.420 4.141 0.279 RESID 363 (S): C 177.973 177.973 174.828 3.145 RESID 363 (S): CA 59.368 59.368 60.358 -0.990 RESID 363 (S): CB 65.128 65.128 61.633 3.495 RESID 363 (S): H 7.487 7.487 8.415 -0.928 RESID 364 (S): N 113.569 113.569 117.484 -3.915 RESID 364 (S): HA 4.420 4.420 4.379 0.041 RESID 364 (S): C 173.611 173.611 174.180 -0.569 RESID 364 (S): CA 57.160 57.160 59.770 -2.610 RESID 364 (S): CB 65.128 65.128 63.734 1.394 RESID 364 (S): H 7.487 7.487 7.461 0.026 RESID 365 (V): N 122.983 122.983 119.483 3.500 RESID 365 (V): HA 3.925 3.925 3.721 0.204 RESID 365 (V): CA 61.315 61.315 62.014 -0.699 RESID 365 (V): CB 32.277 32.277 31.455 0.822 RESID 365 (V): H 8.684 8.684 7.859 0.825 RESID 366 (P): HA 4.501 4.501 4.231 0.270 RESID 366 (P): C 175.100 175.100 176.677 -1.577 RESID 366 (P): CA 62.967 62.967 64.334 -1.367 RESID 366 (P): CB 32.474 32.474 31.811 0.663 RESID 367 (S): N 116.642 116.642 108.670 7.972 RESID 367 (S): HA 4.819 4.819 4.590 0.230 RESID 367 (S): C 174.431 174.431 174.105 0.326 RESID 367 (S): CA 58.695 58.695 56.423 2.272 RESID 367 (S): CB 63.904 63.904 65.982 -2.078 RESID 367 (S): H 8.642 8.642 7.371 1.271 RESID 368 (E): N 121.189 121.189 119.585 1.604 RESID 368 (E): HA 4.342 4.342 4.056 0.286 RESID 368 (E): C 177.588 177.588 176.969 0.619 RESID 368 (E): CA 56.764 56.764 58.847 -2.083 RESID 368 (E): CB 30.733 30.733 29.849 0.884 RESID 368 (E): H 8.051 8.051 8.827 -0.776 RESID 369 (D): N 120.177 120.177 113.744 6.433 RESID 369 (D): HA 4.319 4.319 4.574 -0.255 RESID 369 (D): C 176.928 176.928 174.424 2.504 RESID 369 (D): CA 55.851 55.851 54.371 1.480 RESID 369 (D): CB 42.124 42.124 41.699 0.425 RESID 369 (D): H 8.363 8.363 7.830 0.533 RESID 370 (E): N 117.951 117.951 121.376 -3.425 RESID 370 (E): HA 4.499 4.499 4.218 0.281 RESID 370 (E): C 174.983 174.983 175.254 -0.271 RESID 370 (E): CA 55.632 55.632 56.985 -1.353 RESID 370 (E): CB 31.945 31.945 30.336 1.609 RESID 370 (E): H 7.908 7.908 7.983 -0.075 RESID 371 (W): N 125.695 125.695 127.353 -1.658 RESID 371 (W): HA 4.577 4.577 4.464 0.113 RESID 371 (W): C 171.894 171.894 172.865 -0.971 RESID 371 (W): CA 59.831 59.831 56.844 2.987 RESID 371 (W): CB 31.112 31.112 31.013 0.099 RESID 371 (W): H 8.961 8.961 8.157 0.804 RESID 372 (Y): N 123.096 123.096 119.233 3.863 RESID 372 (Y): HA 4.315 4.315 4.651 -0.336 RESID 372 (Y): C 174.035 174.035 175.145 -1.110 RESID 372 (Y): CA 55.461 55.461 56.633 -1.173 RESID 372 (Y): CB 41.811 41.811 40.847 0.964 RESID 372 (Y): H 6.842 6.842 7.080 -0.238 RESID 373 (C): N 128.017 128.017 122.662 5.355 RESID 373 (C): HA 5.214 5.214 5.343 -0.129 RESID 373 (C): CA 57.567 57.567 56.599 0.968 RESID 373 (C): CB 30.928 30.928 27.472 3.456 RESID 373 (C): H 9.314 9.314 8.868 0.446 RESID 374 (P): HA 3.951 3.951 4.148 -0.197 RESID 374 (P): C 174.243 174.243 178.661 -4.418 RESID 374 (P): CA 65.563 65.563 65.495 0.068 RESID 374 (P): CB 32.386 32.386 31.936 0.450 RESID 375 (E): N 117.112 117.112 117.711 -0.599 RESID 375 (E): HA 4.219 4.219 4.144 0.075 RESID 375 (E): C 177.141 177.141 177.785 -0.644 RESID 375 (E): CA 58.273 58.273 58.691 -0.418 RESID 375 (E): CB 30.855 30.855 29.479 1.376 RESID 375 (E): H 8.147 8.147 8.895 -0.748 RESID 376 (C): N 122.888 122.888 114.220 8.668 RESID 376 (C): HA 4.032 4.032 5.073 -1.041 RESID 376 (C): C 174.148 174.148 176.936 -2.788 RESID 376 (C): CA 62.569 62.569 57.568 5.001 RESID 376 (C): CB 31.290 31.290 28.067 3.223 RESID 376 (C): H 8.074 8.074 8.102 -0.028 RESID 377 (R): N 117.953 117.953 123.039 -5.086 RESID 377 (R): HA 4.551 4.551 4.054 0.497 RESID 377 (R): C 175.244 175.244 177.298 -2.054 RESID 377 (R): CA 56.556 56.556 57.441 -0.885 RESID 377 (R): CB 30.795 30.795 29.772 1.023 RESID 377 (R): H 7.835 7.835 8.488 -0.653 RESID 378 (N): N 120.113 120.113 116.541 3.572 RESID 378 (N): HA 4.878 4.878 4.676 0.202 RESID 378 (N): C 173.937 173.937 174.814 -0.877 RESID 378 (N): CA 53.317 53.317 53.153 0.164 RESID 378 (N): CB 39.591 39.591 38.691 0.900 RESID 378 (N): H 8.200 8.200 8.116 0.084 N HA C CA CB H RESID 314 (S): 3.414 -0.149 2.541 ----- -1.858 2.074 RESID 315 (C): 4.010 0.000 1.305 -0.347 4.781 0.525 RESID 316 (K): 3.317 0.424 0.300 0.314 -0.754 0.198 RESID 317 (H): 6.299 -0.400 0.072 1.953 1.350 0.275 RESID 318 (C): -1.557 0.009 0.611 -1.294 4.153 -0.323 RESID 319 (K): 0.438 -0.140 -2.799 -1.630 -3.027 -0.381 RESID 320 (D): 1.679 -0.327 1.585 -0.988 -2.090 0.525 RESID 321 (D): -0.507 -0.235 -0.307 0.388 -0.415 -0.351 RESID 322 (V): -2.996 ----- 0.941 -1.487 -0.848 -0.477 RESID 323 (N): 3.283 0.149 0.305 -0.373 0.974 0.421 RESID 324 (R): 3.183 0.368 -1.253 -1.526 4.365 0.148 RESID 325 (L): 6.232 0.156 0.864 1.145 -0.432 0.710 RESID 326 (C): 2.395 -0.412 -0.999 2.900 8.063 0.342 RESID 327 (R): 4.945 0.426 -1.563 -2.397 -0.086 1.055 RESID 328 (V): 5.497 0.245 0.082 0.454 0.537 1.167 RESID 329 (C): 3.454 0.565 -0.299 -1.203 5.952 -0.133 RESID 330 (A): 10.407 -0.050 -3.272 0.435 -2.171 -0.822 RESID 331 (C): 0.274 0.189 1.798 1.325 4.292 -1.504 RESID 332 (H): 4.424 0.634 -1.446 -5.758 -0.227 0.649 RESID 333 (L): -0.929 0.619 -0.880 -0.492 1.139 0.817 RESID 334 (C): 5.821 0.170 0.974 1.298 1.966 0.273 RESID 335 (G): 6.193 ----- 0.622 0.461 ----- -0.025 RESID 336 (G): 4.748 ----- -0.519 -0.145 ----- 1.297 RESID 337 (R): -0.342 -0.083 -1.709 -11.069 1.213 0.501 RESID 338 (Q): 2.024 -0.023 -1.722 -0.618 -0.970 1.516 RESID 339 (D): -2.160 -0.515 ----- 3.541 0.084 0.907 RESID 340 (P): ----- -0.092 0.690 1.119 -0.024 ----- RESID 341 (D): -1.911 0.074 -0.440 -1.306 -0.178 0.500 RESID 342 (K): 3.403 0.317 -0.902 -0.748 1.157 0.469 RESID 343 (Q): -0.174 0.149 1.048 -0.472 0.440 -0.035 RESID 344 (L): 1.529 0.389 0.645 -0.680 0.828 -0.061 RESID 345 (M): -1.562 -0.001 1.927 0.521 -0.227 0.176 RESID 346 (C): 2.142 0.145 1.921 2.928 2.918 0.569 RESID 347 (D): 2.482 0.017 -1.623 0.337 0.734 0.336 RESID 348 (E): 5.177 0.452 -0.596 -0.353 0.621 1.193 RESID 349 (C): 2.869 -0.063 -0.239 1.498 3.438 0.665 RESID 350 (D): -0.678 0.143 3.355 1.611 1.686 -1.068 RESID 351 (M): 3.637 -0.606 -2.020 0.895 -2.563 0.634 RESID 352 (A): 2.479 -0.008 0.372 0.053 0.272 0.345 RESID 353 (F): -5.409 0.437 1.120 -0.618 1.729 0.428 RESID 354 (H): -3.294 -0.019 3.242 2.197 1.466 0.381 RESID 355 (I): -1.731 0.174 ----- 0.916 -0.889 0.445 RESID 356 (Y): -4.177 0.192 ----- -3.509 -2.040 -1.926 RESID 357 (C): 4.574 0.735 0.262 3.400 4.457 -0.007 RESID 358 (L): -1.116 -0.061 -0.163 0.036 2.054 -0.776 RESID 359 (D): -2.281 -0.423 ----- -5.815 3.460 -0.403 RESID 360 (P): ----- 0.588 ----- 0.979 1.227 ----- RESID 361 (P): ----- 0.087 -0.794 1.101 -0.552 ----- RESID 362 (L): -5.725 0.694 -2.938 -3.512 1.625 -0.748 RESID 363 (S): 1.601 0.279 3.145 -0.990 3.495 -0.928 RESID 364 (S): -3.915 0.041 -0.569 -2.610 1.394 0.026 RESID 365 (V): 3.500 0.204 ----- -0.699 0.822 0.825 RESID 366 (P): ----- 0.270 -1.577 -1.367 0.663 ----- RESID 367 (S): 7.972 0.230 0.326 2.272 -2.078 1.271 RESID 368 (E): 1.604 0.286 0.619 -2.083 0.884 -0.776 RESID 369 (D): 6.433 -0.255 2.504 1.480 0.425 0.533 RESID 370 (E): -3.425 0.281 -0.271 -1.353 1.609 -0.075 RESID 371 (W): -1.658 0.113 -0.971 2.987 0.099 0.804 RESID 372 (Y): 3.863 -0.336 -1.110 -1.173 0.964 -0.238 RESID 373 (C): 5.355 -0.129 ----- 0.968 3.456 0.446 RESID 374 (P): ----- -0.197 -4.418 0.068 0.450 ----- RESID 375 (E): -0.599 0.075 -0.644 -0.418 1.376 -0.748 RESID 376 (C): 8.668 -1.041 -2.788 5.001 3.223 -0.028 RESID 377 (R): -5.086 0.497 -2.054 -0.885 1.023 -0.653 RESID 378 (N): 3.572 0.202 -0.877 0.164 0.900 0.084 DATA CS_STAT_INFO N RMS: 3.997 ppm Count: 61 Average Difference: -1.653 +/- 3.669 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 68 Average Difference: -0.096 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.633 ppm Count: 58 Average Difference: 0.148 +/- 1.640 ppm DATA CS_STAT_INFO CA RMS: 2.360 ppm Count: 65 Average Difference: 0.201 +/- 2.370 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 63 Average Difference: -1.053 +/- 2.111 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 61 Average Difference: -0.172 +/- 0.736 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 312 (G): N 110.635 110.635 114.047 -3.412 RESID 312 (G): CA 44.750 44.750 44.371 0.379 RESID 312 (G): H 7.807 7.807 8.015 -0.208 RESID 314 (S): N 120.932 120.932 117.151 3.781 RESID 314 (S): HA 4.419 4.419 4.371 0.048 RESID 314 (S): C 175.758 175.758 174.441 1.317 RESID 314 (S): CB 63.883 63.883 63.915 -0.032 RESID 314 (S): H 10.352 10.352 8.175 2.177 RESID 315 (C): N 125.726 125.726 121.990 3.736 RESID 315 (C): HA 4.654 4.654 4.561 0.093 RESID 315 (C): C 176.726 176.726 175.538 1.188 RESID 315 (C): CA 58.228 58.228 59.065 -0.836 RESID 315 (C): CB 32.482 32.482 27.154 5.328 RESID 315 (C): H 9.204 9.204 8.615 0.589 RESID 316 (K): N 127.481 127.481 123.943 3.538 RESID 316 (K): HA 4.656 4.656 4.266 0.390 RESID 316 (K): C 177.105 177.105 176.927 0.178 RESID 316 (K): CA 58.057 58.057 57.579 0.478 RESID 316 (K): CB 32.344 32.344 33.283 -0.939 RESID 316 (K): H 8.945 8.945 8.738 0.207 RESID 317 (H): N 122.050 122.050 116.005 6.045 RESID 317 (H): HA 4.345 4.345 4.794 -0.449 RESID 317 (H): C 176.465 176.465 175.804 0.661 RESID 317 (H): CA 59.380 59.380 56.844 2.536 RESID 317 (H): CB 31.189 31.189 30.142 1.047 RESID 317 (H): H 8.891 8.891 8.564 0.327 RESID 318 (C): N 115.749 115.749 116.510 -0.761 RESID 318 (C): HA 4.807 4.807 4.856 -0.049 RESID 318 (C): C 176.936 176.936 175.731 1.205 RESID 318 (C): CA 58.169 58.169 59.027 -0.858 RESID 318 (C): CB 31.785 31.785 28.163 3.622 RESID 318 (C): H 8.094 8.094 8.264 -0.170 RESID 319 (K): N 120.183 120.183 120.576 -0.393 RESID 319 (K): HA 3.868 3.868 3.967 -0.099 RESID 319 (K): C 174.533 174.533 177.268 -2.735 RESID 319 (K): CA 57.782 57.782 59.656 -1.874 RESID 319 (K): CB 28.852 28.852 32.147 -3.295 RESID 319 (K): H 7.884 7.884 8.291 -0.407 RESID 320 (D): N 117.957 117.957 116.985 0.972 RESID 320 (D): HA 4.191 4.191 4.506 -0.315 RESID 320 (D): C 178.069 178.069 176.105 1.964 RESID 320 (D): CA 54.638 54.638 56.029 -1.391 RESID 320 (D): CB 38.718 38.718 40.623 -1.905 RESID 320 (D): H 8.844 8.844 8.169 0.675 RESID 321 (D): N 119.171 119.171 117.500 1.671 RESID 321 (D): HA 4.568 4.568 4.669 -0.101 RESID 321 (D): C 176.983 176.983 177.624 -0.641 RESID 321 (D): CA 53.959 53.959 53.862 0.097 RESID 321 (D): CB 41.291 41.291 41.682 -0.391 RESID 321 (D): H 7.226 7.226 7.628 -0.403 RESID 322 (V): N 122.636 122.636 126.556 -3.920 RESID 322 (V): C 176.983 176.983 176.571 0.412 RESID 322 (V): CA 63.794 63.794 65.498 -1.704 RESID 322 (V): CB 31.488 31.488 32.068 -0.580 RESID 322 (V): H 8.079 8.079 8.694 -0.615 RESID 323 (N): N 118.101 118.101 114.991 3.110 RESID 323 (N): HA 4.671 4.671 4.472 0.199 RESID 323 (N): C 175.688 175.688 175.823 -0.135 RESID 323 (N): CA 53.924 53.924 54.567 -0.643 RESID 323 (N): CB 39.287 39.287 38.487 0.800 RESID 323 (N): H 8.498 8.498 8.044 0.454 RESID 324 (R): N 120.411 120.411 115.557 4.854 RESID 324 (R): HA 4.574 4.574 4.123 0.451 RESID 324 (R): C 173.002 173.002 174.452 -1.450 RESID 324 (R): CA 54.783 54.783 57.214 -2.431 RESID 324 (R): CB 32.661 32.661 28.696 3.965 RESID 324 (R): H 7.897 7.897 7.999 -0.102 RESID 325 (L): N 124.200 124.200 117.733 6.467 RESID 325 (L): HA 4.566 4.566 4.307 0.259 RESID 325 (L): C 177.550 177.550 177.983 -0.433 RESID 325 (L): CA 55.233 55.233 54.775 0.458 RESID 325 (L): CB 42.700 42.700 42.428 0.272 RESID 325 (L): H 8.418 8.418 7.417 1.001 RESID 326 (C): N 124.365 124.365 124.247 0.118 RESID 326 (C): HA 4.420 4.420 4.686 -0.266 RESID 326 (C): C 174.848 174.848 175.858 -1.010 RESID 326 (C): CA 60.598 60.598 58.239 2.359 RESID 326 (C): CB 32.893 32.893 24.429 8.464 RESID 326 (C): H 9.215 9.215 8.861 0.354 RESID 327 (R): N 127.129 127.129 121.317 5.812 RESID 327 (R): HA 4.791 4.791 4.193 0.598 RESID 327 (R): C 175.106 175.106 177.442 -2.336 RESID 327 (R): CA 56.547 56.547 59.077 -2.530 RESID 327 (R): CB 29.630 29.630 29.578 0.052 RESID 327 (R): H 8.855 8.855 7.938 0.917 RESID 328 (V): N 123.248 123.248 117.891 5.357 RESID 328 (V): HA 4.114 4.114 4.002 0.112 RESID 328 (V): C 177.635 177.635 177.370 0.265 RESID 328 (V): CA 65.668 65.668 64.390 1.278 RESID 328 (V): CB 32.453 32.453 31.391 1.062 RESID 328 (V): H 9.050 9.050 7.872 1.178 RESID 329 (C): N 117.849 117.849 115.970 1.879 RESID 329 (C): HA 4.916 4.916 4.267 0.649 RESID 329 (C): C 174.962 174.962 175.943 -0.981 RESID 329 (C): CA 58.384 58.384 59.562 -1.178 RESID 329 (C): CB 31.908 31.908 26.182 5.726 RESID 329 (C): H 8.320 8.320 8.436 -0.116 RESID 330 (A): N 130.848 130.848 122.337 8.511 RESID 330 (A): HA 4.605 4.605 4.532 0.073 RESID 330 (A): C 174.152 174.152 176.453 -2.301 RESID 330 (A): CA 50.381 50.381 50.419 -0.038 RESID 330 (A): CB 19.355 19.355 21.619 -2.264 RESID 330 (A): H 7.037 7.037 8.059 -1.022 RESID 331 (C): N 118.828 118.828 117.460 1.368 RESID 331 (C): HA 4.685 4.685 4.349 0.336 RESID 331 (C): C 178.081 178.081 176.583 1.498 RESID 331 (C): CA 60.137 60.137 59.138 0.999 RESID 331 (C): CB 30.399 30.399 26.064 4.335 RESID 331 (C): H 7.123 7.123 8.847 -1.724 RESID 332 (H): N 127.771 127.771 122.544 5.227 RESID 332 (H): HA 4.975 4.975 4.456 0.519 RESID 332 (H): C 174.344 174.344 175.050 -0.706 RESID 332 (H): CA 52.809 52.809 58.576 -5.767 RESID 332 (H): CB 29.382 29.382 29.550 -0.168 RESID 332 (H): H 9.637 9.637 9.036 0.601 RESID 333 (L): N 118.473 118.473 117.993 0.480 RESID 333 (L): HA 4.561 4.561 3.988 0.573 RESID 333 (L): C 176.573 176.573 177.787 -1.214 RESID 333 (L): CA 56.224 56.224 56.197 0.027 RESID 333 (L): CB 43.247 43.247 41.904 1.343 RESID 333 (L): H 8.758 8.758 7.807 0.951 RESID 334 (C): N 118.788 118.788 115.056 3.732 RESID 334 (C): HA 5.054 5.054 4.737 0.317 RESID 334 (C): C 176.956 176.956 176.372 0.584 RESID 334 (C): CA 59.022 59.022 58.679 0.343 RESID 334 (C): CB 32.409 32.409 29.875 2.534 RESID 334 (C): H 8.342 8.342 7.999 0.343 RESID 335 (G): N 116.131 116.131 111.726 4.405 RESID 335 (G): C 175.028 175.028 174.088 0.940 RESID 335 (G): CA 45.784 45.784 45.322 0.463 RESID 335 (G): H 8.567 8.567 8.219 0.348 RESID 336 (G): N 111.667 111.667 107.347 4.320 RESID 336 (G): C 174.381 174.381 174.214 0.167 RESID 336 (G): CA 45.024 45.024 43.467 1.557 RESID 336 (G): H 9.545 9.545 7.897 1.648 RESID 337 (R): N 119.315 119.315 125.693 -6.378 RESID 337 (R): HA 4.013 4.013 3.932 0.081 RESID 337 (R): C 175.474 175.474 176.521 -1.047 RESID 337 (R): CA 47.132 47.132 58.477 -11.345 RESID 337 (R): CB 31.363 31.363 30.279 1.084 RESID 337 (R): H 8.787 8.787 8.757 0.030 RESID 338 (Q): N 120.922 120.922 117.040 3.882 RESID 338 (Q): HA 4.334 4.334 4.115 0.219 RESID 338 (Q): C 174.538 174.538 176.024 -1.486 RESID 338 (Q): CA 55.736 55.736 57.760 -2.024 RESID 338 (Q): CB 28.343 28.343 27.802 0.541 RESID 338 (Q): H 9.456 9.456 8.278 1.178 RESID 339 (D): N 117.192 117.192 120.306 -3.114 RESID 339 (D): HA 4.590 4.590 5.009 -0.419 RESID 339 (D): CA 55.308 55.308 51.544 3.764 RESID 339 (D): CB 41.546 41.546 41.237 0.309 RESID 339 (D): H 9.556 9.556 8.343 1.213 RESID 340 (P): HA 4.417 4.417 4.490 -0.073 RESID 340 (P): C 177.904 177.904 177.991 -0.087 RESID 340 (P): CA 65.790 65.790 64.312 1.478 RESID 340 (P): CB 31.831 31.831 31.976 -0.145 RESID 341 (D): N 114.799 114.799 117.035 -2.236 RESID 341 (D): HA 4.465 4.465 4.423 0.042 RESID 341 (D): C 176.563 176.563 176.879 -0.316 RESID 341 (D): CA 55.014 55.014 55.678 -0.664 RESID 341 (D): CB 39.451 39.451 40.372 -0.921 RESID 341 (D): H 9.060 9.060 8.523 0.537 RESID 342 (K): N 119.936 119.936 117.281 2.655 RESID 342 (K): HA 4.444 4.444 4.346 0.098 RESID 342 (K): C 175.011 175.011 176.075 -1.064 RESID 342 (K): CA 54.889 54.889 55.629 -0.740 RESID 342 (K): CB 33.051 33.051 32.295 0.756 RESID 342 (K): H 8.093 8.093 7.609 0.484 RESID 343 (Q): N 117.846 117.846 117.368 0.478 RESID 343 (Q): HA 4.414 4.414 4.408 0.006 RESID 343 (Q): C 176.382 176.382 174.926 1.456 RESID 343 (Q): CA 54.790 54.790 54.952 -0.161 RESID 343 (Q): CB 30.871 30.871 30.821 0.050 RESID 343 (Q): H 7.118 7.118 7.207 -0.089 RESID 344 (L): N 124.170 124.170 123.063 1.107 RESID 344 (L): HA 4.940 4.940 4.675 0.265 RESID 344 (L): C 177.087 177.087 175.486 1.601 RESID 344 (L): CA 53.448 53.448 54.092 -0.644 RESID 344 (L): CB 44.172 44.172 44.486 -0.314 RESID 344 (L): H 8.573 8.573 8.535 0.038 RESID 345 (M): N 120.275 120.275 123.109 -2.834 RESID 345 (M): HA 5.429 5.429 5.456 -0.027 RESID 345 (M): C 177.566 177.566 175.223 2.343 RESID 345 (M): CA 53.526 53.526 54.046 -0.520 RESID 345 (M): CB 34.097 34.097 35.838 -1.741 RESID 345 (M): H 8.321 8.321 8.304 0.017 RESID 346 (C): N 126.611 126.611 124.056 2.555 RESID 346 (C): HA 5.421 5.421 5.428 -0.007 RESID 346 (C): C 177.686 177.686 175.827 1.859 RESID 346 (C): CA 60.042 60.042 57.263 2.779 RESID 346 (C): CB 32.495 32.495 29.618 2.877 RESID 346 (C): H 9.213 9.213 8.742 0.471 RESID 347 (D): N 130.710 130.710 127.838 2.872 RESID 347 (D): HA 4.553 4.553 4.598 -0.045 RESID 347 (D): C 175.499 175.499 177.436 -1.937 RESID 347 (D): CA 57.567 57.567 56.794 0.773 RESID 347 (D): CB 41.950 41.950 41.043 0.907 RESID 347 (D): H 9.136 9.136 8.739 0.397 RESID 348 (E): N 123.357 123.357 118.016 5.341 RESID 348 (E): HA 4.779 4.779 4.235 0.544 RESID 348 (E): C 176.674 176.674 177.736 -1.062 RESID 348 (E): CA 58.321 58.321 58.521 -0.200 RESID 348 (E): CB 30.806 30.806 30.462 0.344 RESID 348 (E): H 9.449 9.449 8.475 0.974 RESID 349 (C): N 118.590 118.590 115.178 3.412 RESID 349 (C): HA 4.754 4.754 4.716 0.038 RESID 349 (C): C 174.187 174.187 174.378 -0.191 RESID 349 (C): CA 59.917 59.917 58.886 1.032 RESID 349 (C): CB 32.166 32.166 29.004 3.162 RESID 349 (C): H 8.471 8.471 7.814 0.657 RESID 350 (D): N 117.678 117.678 118.708 -1.030 RESID 350 (D): HA 4.550 4.550 4.356 0.194 RESID 350 (D): C 178.088 178.088 174.879 3.209 RESID 350 (D): CA 57.153 57.153 55.554 1.599 RESID 350 (D): CB 40.148 40.148 38.258 1.890 RESID 350 (D): H 7.822 7.822 8.914 -1.092 RESID 351 (M): N 118.193 118.193 117.314 0.879 RESID 351 (M): HA 4.507 4.507 4.757 -0.250 RESID 351 (M): C 172.894 172.894 175.013 -2.119 RESID 351 (M): CA 55.014 55.014 54.496 0.518 RESID 351 (M): CB 35.170 35.170 36.412 -1.242 RESID 351 (M): H 8.056 8.056 7.407 0.649 RESID 352 (A): N 123.951 123.951 122.065 1.886 RESID 352 (A): HA 5.389 5.389 5.453 -0.064 RESID 352 (A): C 177.089 177.089 175.915 1.174 RESID 352 (A): CA 50.330 50.330 50.672 -0.342 RESID 352 (A): CB 21.544 21.544 21.038 0.506 RESID 352 (A): H 8.621 8.621 8.647 -0.026 RESID 353 (F): N 115.173 115.173 120.940 -5.767 RESID 353 (F): HA 5.188 5.188 4.889 0.299 RESID 353 (F): C 177.117 177.117 175.970 1.147 RESID 353 (F): CA 56.573 56.573 55.812 0.761 RESID 353 (F): CB 43.407 43.407 42.637 0.770 RESID 353 (F): H 8.905 8.905 8.679 0.226 RESID 354 (H): N 122.566 122.566 121.798 0.768 RESID 354 (H): HA 4.622 4.622 4.414 0.208 RESID 354 (H): C 179.720 179.720 176.768 2.952 RESID 354 (H): CA 58.605 58.605 55.141 3.465 RESID 354 (H): CB 31.209 31.209 29.602 1.607 RESID 354 (H): H 9.239 9.239 7.560 1.679 RESID 355 (I): N 116.151 116.151 116.985 -0.834 RESID 355 (I): HA 3.875 3.875 3.748 0.127 RESID 355 (I): CA 65.438 65.438 64.434 1.004 RESID 355 (I): CB 36.392 36.392 37.539 -1.147 RESID 355 (I): H 8.717 8.717 8.530 0.187 RESID 356 (Y): N 111.152 111.152 114.366 -3.214 RESID 356 (Y): HA 4.786 4.786 4.571 0.215 RESID 356 (Y): CA 55.364 55.364 58.481 -3.118 RESID 356 (Y): CB 36.945 36.945 39.352 -2.407 RESID 356 (Y): H 6.118 6.118 7.886 -1.768 RESID 357 (C): N 122.301 122.301 117.737 4.564 RESID 357 (C): HA 4.502 4.502 3.893 0.609 RESID 357 (C): C 175.353 175.353 175.072 0.281 RESID 357 (C): CA 62.514 62.514 59.083 3.432 RESID 357 (C): CB 31.040 31.040 27.242 3.798 RESID 357 (C): H 7.545 7.545 7.882 -0.337 RESID 358 (L): N 119.271 119.271 120.554 -1.283 RESID 358 (L): HA 4.018 4.018 4.091 -0.073 RESID 358 (L): C 176.536 176.536 177.461 -0.925 RESID 358 (L): CA 55.368 55.368 55.287 0.081 RESID 358 (L): CB 44.023 44.023 41.950 2.073 RESID 358 (L): H 6.384 6.384 7.443 -1.059 RESID 359 (D): N 117.469 117.469 119.644 -2.175 RESID 359 (D): HA 3.982 3.982 4.402 -0.420 RESID 359 (D): CA 50.504 50.504 56.475 -5.971 RESID 359 (D): CB 43.625 43.625 39.907 3.717 RESID 359 (D): H 8.137 8.137 8.503 -0.366 RESID 360 (P): HA 5.182 5.182 4.610 0.572 RESID 360 (P): CA 62.121 62.121 61.095 1.026 RESID 360 (P): CB 32.976 32.976 31.564 1.412 RESID 361 (P): HA 4.451 4.451 4.399 0.052 RESID 361 (P): C 175.947 175.947 176.737 -0.790 RESID 361 (P): CA 63.213 63.213 62.218 0.995 RESID 361 (P): CB 32.327 32.327 31.854 0.473 RESID 362 (L): N 121.220 121.220 126.456 -5.236 RESID 362 (L): HA 4.704 4.704 3.976 0.728 RESID 362 (L): C 174.885 174.885 177.423 -2.538 RESID 362 (L): CA 53.712 53.712 57.298 -3.586 RESID 362 (L): CB 43.934 43.934 42.510 1.424 RESID 362 (L): H 7.735 7.735 8.523 -0.788 RESID 363 (S): N 113.569 113.569 111.018 2.551 RESID 363 (S): HA 4.420 4.420 4.057 0.363 RESID 363 (S): C 177.973 177.973 175.065 2.908 RESID 363 (S): CA 59.368 59.368 60.047 -0.679 RESID 363 (S): CB 65.128 65.128 62.670 2.458 RESID 363 (S): H 7.487 7.487 7.990 -0.503 RESID 364 (S): N 113.569 113.569 116.214 -2.645 RESID 364 (S): HA 4.420 4.420 4.239 0.181 RESID 364 (S): C 173.611 173.611 174.456 -0.845 RESID 364 (S): CA 57.160 57.160 59.721 -2.561 RESID 364 (S): CB 65.128 65.128 63.780 1.348 RESID 364 (S): H 7.487 7.487 7.932 -0.445 RESID 365 (V): N 122.983 122.983 118.631 4.352 RESID 365 (V): HA 3.925 3.925 3.702 0.223 RESID 365 (V): CA 61.315 61.315 62.013 -0.698 RESID 365 (V): CB 32.277 32.277 30.669 1.608 RESID 365 (V): H 8.684 8.684 7.752 0.932 RESID 366 (P): HA 4.501 4.501 4.227 0.274 RESID 366 (P): C 175.100 175.100 176.660 -1.560 RESID 366 (P): CA 62.967 62.967 64.356 -1.389 RESID 366 (P): CB 32.474 32.474 31.965 0.509 RESID 367 (S): N 116.642 116.642 111.678 4.964 RESID 367 (S): HA 4.819 4.819 4.637 0.182 RESID 367 (S): C 174.431 174.431 174.896 -0.465 RESID 367 (S): CA 58.695 58.695 56.097 2.598 RESID 367 (S): CB 63.904 63.904 65.451 -1.548 RESID 367 (S): H 8.642 8.642 7.470 1.172 RESID 368 (E): N 121.189 121.189 120.466 0.723 RESID 368 (E): HA 4.342 4.342 4.045 0.297 RESID 368 (E): C 177.588 177.588 176.380 1.208 RESID 368 (E): CA 56.764 56.764 58.831 -2.067 RESID 368 (E): CB 30.733 30.733 29.863 0.870 RESID 368 (E): H 8.051 8.051 8.905 -0.854 RESID 369 (D): N 120.177 120.177 114.686 5.491 RESID 369 (D): HA 4.319 4.319 4.555 -0.236 RESID 369 (D): C 176.928 176.928 175.227 1.701 RESID 369 (D): CA 55.851 55.851 54.708 1.143 RESID 369 (D): CB 42.124 42.124 41.358 0.766 RESID 369 (D): H 8.363 8.363 7.922 0.441 RESID 370 (E): N 117.951 117.951 121.172 -3.221 RESID 370 (E): HA 4.499 4.499 4.444 0.055 RESID 370 (E): C 174.983 174.983 175.040 -0.057 RESID 370 (E): CA 55.632 55.632 55.548 0.084 RESID 370 (E): CB 31.945 31.945 31.046 0.899 RESID 370 (E): H 7.908 7.908 7.875 0.033 RESID 371 (W): N 125.695 125.695 126.211 -0.516 RESID 371 (W): HA 4.577 4.577 4.695 -0.118 RESID 371 (W): C 171.894 171.894 172.606 -0.712 RESID 371 (W): CA 59.831 59.831 56.185 3.646 RESID 371 (W): CB 31.112 31.112 30.732 0.380 RESID 371 (W): H 8.961 8.961 8.205 0.756 RESID 372 (Y): N 123.096 123.096 118.039 5.057 RESID 372 (Y): HA 4.315 4.315 4.310 0.005 RESID 372 (Y): C 174.035 174.035 174.956 -0.921 RESID 372 (Y): CA 55.461 55.461 55.956 -0.495 RESID 372 (Y): CB 41.811 41.811 40.781 1.030 RESID 372 (Y): H 6.842 6.842 7.816 -0.974 RESID 373 (C): N 128.017 128.017 121.540 6.477 RESID 373 (C): HA 5.214 5.214 3.763 1.451 RESID 373 (C): CA 57.567 57.567 55.888 1.679 RESID 373 (C): CB 30.928 30.928 27.191 3.737 RESID 373 (C): H 9.314 9.314 8.323 0.991 RESID 374 (P): HA 3.951 3.951 4.033 -0.082 RESID 374 (P): C 174.243 174.243 177.801 -3.558 RESID 374 (P): CA 65.563 65.563 65.315 0.248 RESID 374 (P): CB 32.386 32.386 31.997 0.389 RESID 375 (E): N 117.112 117.112 116.751 0.361 RESID 375 (E): HA 4.219 4.219 4.191 0.028 RESID 375 (E): C 177.141 177.141 177.986 -0.845 RESID 375 (E): CA 58.273 58.273 58.578 -0.305 RESID 375 (E): CB 30.855 30.855 29.731 1.124 RESID 375 (E): H 8.147 8.147 8.771 -0.624 RESID 376 (C): N 122.888 122.888 114.550 8.338 RESID 376 (C): HA 4.032 4.032 4.613 -0.581 RESID 376 (C): C 174.148 174.148 176.408 -2.260 RESID 376 (C): CA 62.569 62.569 58.447 4.122 RESID 376 (C): CB 31.290 31.290 27.080 4.210 RESID 376 (C): H 8.074 8.074 7.674 0.400 RESID 377 (R): N 117.953 117.953 121.271 -3.318 RESID 377 (R): HA 4.551 4.551 4.243 0.308 RESID 377 (R): C 175.244 175.244 175.950 -0.706 RESID 377 (R): CA 56.556 56.556 55.572 0.984 RESID 377 (R): CB 30.795 30.795 29.720 1.075 RESID 377 (R): H 7.835 7.835 7.912 -0.077 RESID 378 (N): N 120.113 120.113 117.935 2.178 RESID 378 (N): HA 4.878 4.878 4.663 0.215 RESID 378 (N): C 173.937 173.937 174.812 -0.875 RESID 378 (N): CA 53.317 53.317 52.864 0.454 RESID 378 (N): CB 39.591 39.591 37.644 1.947 RESID 378 (N): H 8.200 8.200 8.019 0.181 N HA C CA CB H RESID 314 (S): 3.781 0.048 1.317 ----- -0.032 2.177 RESID 315 (C): 3.736 0.093 1.188 -0.836 5.328 0.589 RESID 316 (K): 3.538 0.390 0.178 0.478 -0.939 0.207 RESID 317 (H): 6.045 -0.449 0.661 2.536 1.047 0.327 RESID 318 (C): -0.761 -0.049 1.205 -0.858 3.622 -0.170 RESID 319 (K): -0.393 -0.099 -2.735 -1.874 -3.295 -0.407 RESID 320 (D): 0.972 -0.315 1.964 -1.391 -1.905 0.675 RESID 321 (D): 1.671 -0.101 -0.641 0.097 -0.391 -0.403 RESID 322 (V): -3.920 ----- 0.412 -1.704 -0.580 -0.615 RESID 323 (N): 3.110 0.199 -0.135 -0.643 0.800 0.454 RESID 324 (R): 4.854 0.451 -1.450 -2.431 3.965 -0.102 RESID 325 (L): 6.467 0.259 -0.433 0.458 0.272 1.001 RESID 326 (C): 0.118 -0.266 -1.010 2.359 8.464 0.354 RESID 327 (R): 5.812 0.598 -2.336 -2.530 0.052 0.917 RESID 328 (V): 5.357 0.112 0.265 1.278 1.062 1.178 RESID 329 (C): 1.879 0.649 -0.981 -1.178 5.726 -0.116 RESID 330 (A): 8.511 0.073 -2.301 -0.038 -2.264 -1.022 RESID 331 (C): 1.368 0.336 1.498 0.999 4.335 -1.724 RESID 332 (H): 5.227 0.519 -0.706 -5.767 -0.168 0.601 RESID 333 (L): 0.480 0.573 -1.214 0.027 1.343 0.951 RESID 334 (C): 3.732 0.317 0.584 0.343 2.534 0.343 RESID 335 (G): 4.405 ----- 0.940 0.463 ----- 0.348 RESID 336 (G): 4.320 ----- 0.167 1.557 ----- 1.648 RESID 337 (R): -6.378 0.081 -1.047 -11.345 1.084 0.030 RESID 338 (Q): 3.882 0.219 -1.486 -2.024 0.541 1.178 RESID 339 (D): -3.114 -0.419 ----- 3.764 0.309 1.213 RESID 340 (P): ----- -0.073 -0.087 1.478 -0.145 ----- RESID 341 (D): -2.236 0.042 -0.316 -0.664 -0.921 0.537 RESID 342 (K): 2.655 0.098 -1.064 -0.740 0.756 0.484 RESID 343 (Q): 0.478 0.006 1.456 -0.161 0.050 -0.089 RESID 344 (L): 1.107 0.265 1.601 -0.644 -0.314 0.038 RESID 345 (M): -2.834 -0.027 2.343 -0.520 -1.741 0.017 RESID 346 (C): 2.555 -0.007 1.859 2.779 2.877 0.471 RESID 347 (D): 2.872 -0.045 -1.937 0.773 0.907 0.397 RESID 348 (E): 5.341 0.544 -1.062 -0.200 0.344 0.974 RESID 349 (C): 3.412 0.038 -0.191 1.032 3.162 0.657 RESID 350 (D): -1.030 0.194 3.209 1.599 1.890 -1.092 RESID 351 (M): 0.879 -0.250 -2.119 0.518 -1.242 0.649 RESID 352 (A): 1.886 -0.064 1.174 -0.342 0.506 -0.026 RESID 353 (F): -5.767 0.299 1.147 0.761 0.770 0.226 RESID 354 (H): 0.768 0.208 2.952 3.465 1.607 1.679 RESID 355 (I): -0.834 0.127 ----- 1.004 -1.147 0.187 RESID 356 (Y): -3.214 0.215 ----- -3.118 -2.407 -1.768 RESID 357 (C): 4.564 0.609 0.281 3.432 3.798 -0.337 RESID 358 (L): -1.283 -0.073 -0.925 0.081 2.073 -1.059 RESID 359 (D): -2.175 -0.420 ----- -5.971 3.717 -0.366 RESID 360 (P): ----- 0.572 ----- 1.026 1.412 ----- RESID 361 (P): ----- 0.052 -0.790 0.995 0.473 ----- RESID 362 (L): -5.236 0.728 -2.538 -3.586 1.424 -0.788 RESID 363 (S): 2.551 0.363 2.908 -0.679 2.458 -0.503 RESID 364 (S): -2.645 0.181 -0.845 -2.561 1.348 -0.445 RESID 365 (V): 4.352 0.223 ----- -0.698 1.608 0.932 RESID 366 (P): ----- 0.274 -1.560 -1.389 0.509 ----- RESID 367 (S): 4.964 0.182 -0.465 2.598 -1.548 1.172 RESID 368 (E): 0.723 0.297 1.208 -2.067 0.870 -0.854 RESID 369 (D): 5.491 -0.236 1.701 1.143 0.766 0.441 RESID 370 (E): -3.221 0.055 -0.057 0.084 0.899 0.033 RESID 371 (W): -0.516 -0.118 -0.712 3.646 0.380 0.756 RESID 372 (Y): 5.057 0.005 -0.921 -0.495 1.030 -0.974 RESID 373 (C): 6.477 1.451 ----- 1.679 3.737 0.991 RESID 374 (P): ----- -0.082 -3.558 0.248 0.389 ----- RESID 375 (E): 0.361 0.028 -0.845 -0.305 1.124 -0.624 RESID 376 (C): 8.338 -0.581 -2.260 4.122 4.210 0.400 RESID 377 (R): -3.318 0.308 -0.706 0.984 1.075 -0.077 RESID 378 (N): 2.178 0.215 -0.875 0.454 1.947 0.181 DATA CS_STAT_INFO N RMS: 3.845 ppm Count: 61 Average Difference: -1.541 +/- 3.552 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 68 Average Difference: -0.122 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.509 ppm Count: 58 Average Difference: 0.139 +/- 1.516 ppm DATA CS_STAT_INFO CA RMS: 2.419 ppm Count: 65 Average Difference: 0.125 +/- 2.435 ppm DATA CS_STAT_INFO CB RMS: 2.340 ppm Count: 63 Average Difference: -1.104 +/- 2.080 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 61 Average Difference: -0.191 +/- 0.791 ppm