For BMRB entry 18296: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 121.334 -1.233 RESID 317 (N): HA 4.501 4.501 4.998 -0.497 RESID 317 (N): C 179.015 179.015 173.907 5.108 RESID 317 (N): CA 53.191 53.191 53.123 0.068 RESID 317 (N): CB 38.650 38.650 39.647 -0.997 RESID 317 (N): H 8.415 8.415 8.387 0.028 RESID 318 (I): N 122.869 122.869 125.000 -2.131 RESID 318 (I): HA 4.250 4.250 4.361 -0.111 RESID 318 (I): C 179.506 179.506 174.071 5.435 RESID 318 (I): CA 58.332 58.332 58.606 -0.274 RESID 318 (I): CB 38.713 38.713 37.991 0.722 RESID 318 (I): H 7.924 7.924 8.518 -0.594 RESID 319 (P): HA 4.359 4.359 4.608 -0.249 RESID 319 (P): CA 61.487 61.487 61.337 0.150 RESID 319 (P): CB 30.960 30.960 31.589 -0.629 RESID 320 (P): HA 3.968 3.968 4.287 -0.319 RESID 320 (P): C 176.730 176.730 176.694 0.036 RESID 320 (P): CA 62.874 62.874 64.223 -1.349 RESID 320 (P): CB 31.948 31.948 32.051 -0.103 RESID 321 (A): N 123.469 123.469 119.022 4.447 RESID 321 (A): HA 3.952 3.952 4.506 -0.554 RESID 321 (A): C 175.208 175.208 176.643 -1.435 RESID 321 (A): CA 52.876 52.876 51.981 0.895 RESID 321 (A): CB 18.896 18.896 18.725 0.171 RESID 321 (A): H 8.108 8.108 7.552 0.556 RESID 322 (R): N 118.725 118.725 119.732 -1.007 RESID 322 (R): HA 3.943 3.943 4.282 -0.339 RESID 322 (R): C 176.870 176.870 177.104 -0.234 RESID 322 (R): CA 56.737 56.737 57.994 -1.257 RESID 322 (R): CB 30.230 30.230 30.256 -0.026 RESID 322 (R): H 8.077 8.077 8.221 -0.144 RESID 323 (W): N 120.113 120.113 119.316 0.797 RESID 323 (W): HA 4.471 4.471 4.679 -0.208 RESID 323 (W): C 177.322 177.322 175.512 1.810 RESID 323 (W): CA 57.143 57.143 54.447 2.696 RESID 323 (W): CB 29.192 29.192 26.748 2.444 RESID 323 (W): H 7.634 7.634 7.691 -0.057 RESID 324 (K): N 121.400 121.400 122.313 -0.913 RESID 324 (K): HA 3.951 3.951 4.490 -0.539 RESID 324 (K): C 179.457 179.457 176.318 3.139 RESID 324 (K): CA 56.502 56.502 54.863 1.639 RESID 324 (K): CB 32.867 32.867 35.060 -2.193 RESID 324 (K): H 7.735 7.735 8.162 -0.427 RESID 325 (L): N 121.064 121.064 120.898 0.166 RESID 325 (L): HA 4.141 4.141 4.179 -0.038 RESID 325 (L): C 176.781 176.781 175.933 0.848 RESID 325 (L): CA 54.574 54.574 54.865 -0.291 RESID 325 (L): CB 42.252 42.252 41.043 1.209 RESID 325 (L): H 7.708 7.708 8.570 -0.862 RESID 326 (T): N 117.252 117.252 116.288 0.964 RESID 326 (T): HA 3.935 3.935 4.524 -0.589 RESID 326 (T): C 180.854 180.854 174.412 6.442 RESID 326 (T): CA 61.977 61.977 61.815 0.162 RESID 326 (T): CB 70.166 70.166 69.841 0.325 RESID 326 (T): H 7.915 7.915 8.024 -0.109 RESID 327 (C): N 127.254 127.254 123.253 4.001 RESID 327 (C): HA 4.324 4.324 5.001 -0.677 RESID 327 (C): C 175.898 175.898 176.336 -0.438 RESID 327 (C): CA 57.928 57.928 58.095 -0.167 RESID 327 (C): CB 31.298 31.298 28.656 2.642 RESID 327 (C): H 8.055 8.055 8.649 -0.594 RESID 328 (Y): N 129.752 129.752 121.467 8.285 RESID 328 (Y): HA 4.488 4.488 4.717 -0.229 RESID 328 (Y): C 178.625 178.625 176.442 2.183 RESID 328 (Y): CA 58.951 58.951 59.334 -0.383 RESID 328 (Y): CB 37.712 37.712 38.436 -0.724 RESID 328 (Y): H 9.082 9.082 8.382 0.700 RESID 329 (L): N 124.057 124.057 120.712 3.345 RESID 329 (L): HA 3.749 3.749 4.189 -0.440 RESID 329 (L): C 176.268 176.268 177.326 -1.058 RESID 329 (L): CA 56.514 56.514 55.040 1.474 RESID 329 (L): CB 42.975 42.975 42.254 0.721 RESID 329 (L): H 8.140 8.140 7.794 0.346 RESID 330 (C): N 117.734 117.734 113.826 3.908 RESID 330 (C): HA 4.741 4.741 4.667 0.074 RESID 330 (C): C 177.769 177.769 172.594 5.175 RESID 330 (C): CA 58.459 58.459 57.008 1.451 RESID 330 (C): CB 30.918 30.918 30.876 0.042 RESID 330 (C): H 7.971 7.971 7.196 0.775 RESID 331 (K): N 118.437 118.437 120.510 -2.073 RESID 331 (K): HA 3.980 3.980 4.465 -0.485 RESID 331 (K): C 178.178 178.178 175.572 2.606 RESID 331 (K): CA 57.520 57.520 56.373 1.147 RESID 331 (K): CB 29.278 29.278 32.431 -3.153 RESID 331 (K): H 7.842 7.842 8.253 -0.411 RESID 332 (Q): N 118.445 118.445 121.075 -2.630 RESID 332 (Q): HA 4.574 4.574 4.514 0.060 RESID 332 (Q): C 177.619 177.619 174.872 2.747 RESID 332 (Q): CA 54.362 54.362 54.836 -0.474 RESID 332 (Q): CB 31.843 31.843 29.364 2.479 RESID 332 (Q): H 8.306 8.306 8.128 0.178 RESID 333 (K): N 122.851 122.851 122.195 0.656 RESID 333 (K): HA 4.222 4.222 4.193 0.029 RESID 333 (K): C 175.456 175.456 176.540 -1.084 RESID 333 (K): CA 57.729 57.729 56.792 0.937 RESID 333 (K): CB 32.925 32.925 31.271 1.654 RESID 333 (K): H 8.545 8.545 8.566 -0.021 RESID 334 (G): N 107.216 107.216 112.726 -5.510 RESID 334 (G): C 180.017 180.017 172.900 7.117 RESID 334 (G): CA 45.559 45.559 44.918 0.641 RESID 334 (G): H 8.348 8.348 8.785 -0.437 RESID 335 (V): N 117.437 117.437 120.852 -3.415 RESID 335 (V): HA 4.133 4.133 4.327 -0.194 RESID 335 (V): C 177.439 177.439 174.906 2.533 RESID 335 (V): CA 61.502 61.502 62.313 -0.811 RESID 335 (V): CB 33.563 33.563 33.059 0.503 RESID 335 (V): H 7.867 7.867 8.407 -0.540 RESID 336 (G): N 110.723 110.723 109.719 1.004 RESID 336 (G): C 180.088 180.088 173.163 6.925 RESID 336 (G): CA 44.344 44.344 45.996 -1.652 RESID 336 (G): H 8.186 8.186 8.517 -0.331 RESID 337 (A): N 122.643 122.643 124.204 -1.561 RESID 337 (A): HA 4.193 4.193 4.870 -0.677 RESID 337 (A): C 175.274 175.274 175.600 -0.326 RESID 337 (A): CA 52.904 52.904 51.787 1.117 RESID 337 (A): CB 19.677 19.677 20.925 -1.248 RESID 337 (A): H 8.269 8.269 8.044 0.225 RESID 338 (S): N 117.644 117.644 116.555 1.089 RESID 338 (S): HA 4.775 4.775 4.925 -0.150 RESID 338 (S): C 180.923 180.923 173.376 7.547 RESID 338 (S): CA 57.406 57.406 57.121 0.285 RESID 338 (S): CB 65.388 65.388 64.310 1.078 RESID 338 (S): H 8.415 8.415 8.407 0.008 RESID 339 (I): N 121.240 121.240 125.080 -3.840 RESID 339 (I): HA 4.123 4.123 4.200 -0.077 RESID 339 (I): C 181.302 181.302 173.923 7.379 RESID 339 (I): CA 59.768 59.768 59.368 0.400 RESID 339 (I): CB 41.252 41.252 41.412 -0.160 RESID 339 (I): H 8.522 8.522 8.427 0.095 RESID 340 (Q): N 120.384 120.384 127.605 -7.221 RESID 340 (Q): HA 4.335 4.335 4.984 -0.649 RESID 340 (Q): C 179.377 179.377 175.038 4.339 RESID 340 (Q): CA 53.739 53.739 54.005 -0.266 RESID 340 (Q): CB 32.179 32.179 31.147 1.032 RESID 340 (Q): H 7.720 7.720 8.197 -0.477 RESID 341 (C): N 125.463 125.463 127.540 -2.077 RESID 341 (C): HA 4.036 4.036 4.847 -0.811 RESID 341 (C): C 178.269 178.269 176.194 2.075 RESID 341 (C): CA 60.992 60.992 59.073 1.919 RESID 341 (C): CB 32.346 32.346 27.846 4.500 RESID 341 (C): H 8.292 8.292 8.671 -0.379 RESID 342 (H): N 126.611 126.611 129.292 -2.681 RESID 342 (H): HA 4.128 4.128 4.357 -0.229 RESID 342 (H): CA 57.556 57.556 57.570 -0.014 RESID 342 (H): CB 29.945 29.945 30.709 -0.764 RESID 342 (H): H 8.722 8.722 8.984 -0.262 RESID 343 (K): N 124.049 124.049 116.039 8.010 RESID 343 (K): HA 3.940 3.940 3.928 0.012 RESID 343 (K): C 176.701 176.701 176.928 -0.227 RESID 343 (K): CA 56.155 56.155 56.609 -0.454 RESID 343 (K): CB 33.033 33.033 31.181 1.852 RESID 343 (K): H 8.567 8.567 8.137 0.430 RESID 344 (A): N 130.751 130.751 127.939 2.812 RESID 344 (A): HA 3.733 3.733 3.495 0.238 RESID 344 (A): C 175.302 175.302 177.988 -2.686 RESID 344 (A): CA 53.917 53.917 54.076 -0.159 RESID 344 (A): CB 18.206 18.206 18.507 -0.301 RESID 344 (A): H 8.363 8.363 8.510 -0.147 RESID 345 (N): N 114.094 114.094 116.196 -2.102 RESID 345 (N): HA 3.885 3.885 4.618 -0.733 RESID 345 (N): C 181.195 181.195 176.568 4.627 RESID 345 (N): CA 53.606 53.606 54.928 -1.323 RESID 345 (N): CB 37.443 37.443 38.630 -1.187 RESID 345 (N): H 8.292 8.292 8.521 -0.229 RESID 346 (C): N 121.417 121.417 118.357 3.060 RESID 346 (C): C 178.723 178.723 175.266 3.457 RESID 346 (C): H 7.283 7.283 7.840 -0.557 RESID 347 (Y): HA 4.212 4.212 4.257 -0.045 RESID 347 (Y): C 178.156 178.156 174.420 3.736 RESID 347 (Y): CA 56.478 56.478 59.154 -2.676 RESID 347 (Y): CB 37.446 37.446 35.943 1.503 RESID 347 (Y): H 7.923 7.923 8.105 -0.182 RESID 348 (T): N 122.674 122.674 116.681 5.993 RESID 348 (T): HA 3.806 3.806 4.707 -0.901 RESID 348 (T): C 182.343 182.343 173.330 9.013 RESID 348 (T): CA 64.932 64.932 61.922 3.010 RESID 348 (T): CB 68.772 68.772 71.196 -2.424 RESID 348 (T): H 8.421 8.421 7.796 0.625 RESID 349 (A): N 130.177 130.177 128.189 1.988 RESID 349 (A): HA 4.967 4.967 5.281 -0.314 RESID 349 (A): C 176.955 176.955 176.028 0.927 RESID 349 (A): CA 49.997 49.997 50.939 -0.942 RESID 349 (A): CB 23.467 23.467 21.318 2.149 RESID 349 (A): H 8.856 8.856 8.810 0.046 RESID 350 (F): N 113.053 113.053 119.418 -6.365 RESID 350 (F): HA 5.525 5.525 4.911 0.614 RESID 350 (F): C 177.894 177.894 173.618 4.276 RESID 350 (F): CA 53.625 53.625 55.424 -1.799 RESID 350 (F): CB 39.459 39.459 40.654 -1.195 RESID 350 (F): H 7.912 7.912 8.728 -0.816 RESID 351 (H): N 118.497 118.497 116.857 1.640 RESID 351 (H): HA 4.892 4.892 5.142 -0.250 RESID 351 (H): C 176.371 176.371 176.775 -0.404 RESID 351 (H): CA 58.019 58.019 55.335 2.684 RESID 351 (H): CB 31.716 31.716 31.880 -0.164 RESID 351 (H): H 9.335 9.335 8.515 0.820 RESID 352 (V): N 124.407 124.407 121.132 3.275 RESID 352 (V): HA 3.476 3.476 3.686 -0.210 RESID 352 (V): C 175.305 175.305 177.504 -2.199 RESID 352 (V): CA 67.359 67.359 67.618 -0.259 RESID 352 (V): CB 31.627 31.627 31.919 -0.292 RESID 352 (V): H 8.654 8.654 8.172 0.482 RESID 353 (T): N 111.166 111.166 115.296 -4.130 RESID 353 (T): HA 3.997 3.997 4.053 -0.056 RESID 353 (T): C 175.010 175.010 176.365 -1.355 RESID 353 (T): CA 65.008 65.008 66.074 -1.066 RESID 353 (T): CB 67.830 67.830 68.668 -0.838 RESID 353 (T): H 8.370 8.370 8.295 0.075 RESID 354 (C): N 120.975 120.975 119.393 1.582 RESID 354 (C): HA 3.762 3.762 4.332 -0.570 RESID 354 (C): C 175.912 175.912 176.986 -1.074 RESID 354 (C): CA 63.372 63.372 62.309 1.063 RESID 354 (C): CB 29.076 29.076 25.793 3.283 RESID 354 (C): H 6.668 6.668 8.453 -1.785 RESID 355 (A): N 123.247 123.247 123.402 -0.155 RESID 355 (A): HA 3.511 3.511 4.037 -0.526 RESID 355 (A): C 174.031 174.031 179.458 -5.427 RESID 355 (A): CA 55.045 55.045 55.318 -0.273 RESID 355 (A): CB 19.962 19.962 18.448 1.514 RESID 355 (A): H 8.481 8.481 8.419 0.062 RESID 356 (Q): N 118.150 118.150 117.627 0.523 RESID 356 (Q): HA 4.003 4.003 3.997 0.006 RESID 356 (Q): C 173.755 173.755 178.756 -5.001 RESID 356 (Q): CA 58.728 58.728 58.835 -0.107 RESID 356 (Q): CB 28.196 28.196 28.787 -0.591 RESID 356 (Q): H 8.055 8.055 8.133 -0.078 RESID 357 (K): N 120.248 120.248 118.282 1.966 RESID 357 (K): HA 3.866 3.866 4.170 -0.304 RESID 357 (K): C 175.624 175.624 178.158 -2.534 RESID 357 (K): CA 58.989 58.989 58.078 0.911 RESID 357 (K): CB 32.377 32.377 32.547 -0.170 RESID 357 (K): H 7.628 7.628 7.656 -0.028 RESID 358 (A): N 118.343 118.343 120.067 -1.724 RESID 358 (A): HA 4.138 4.138 4.203 -0.065 RESID 358 (A): C 176.132 176.132 178.137 -2.005 RESID 358 (A): CA 52.263 52.263 53.380 -1.117 RESID 358 (A): CB 19.690 19.690 19.782 -0.092 RESID 358 (A): H 7.558 7.558 7.699 -0.141 RESID 359 (G): N 107.058 107.058 106.855 0.203 RESID 359 (G): C 178.221 178.221 173.998 4.223 RESID 359 (G): CA 46.323 46.323 44.798 1.525 RESID 359 (G): H 7.481 7.481 8.256 -0.775 RESID 360 (L): N 118.335 118.335 116.105 2.230 RESID 360 (L): HA 4.002 4.002 4.926 -0.924 RESID 360 (L): C 176.917 176.917 176.094 0.823 RESID 360 (L): CA 54.926 54.926 52.733 2.193 RESID 360 (L): CB 39.949 39.949 43.594 -3.646 RESID 360 (L): H 7.502 7.502 7.312 0.190 RESID 361 (Y): N 124.191 124.191 120.756 3.435 RESID 361 (Y): HA 4.024 4.024 4.507 -0.483 RESID 361 (Y): C 178.584 178.584 174.944 3.640 RESID 361 (Y): CA 59.385 59.385 58.896 0.489 RESID 361 (Y): CB 39.068 39.068 39.876 -0.808 RESID 361 (Y): H 9.307 9.307 8.720 0.587 RESID 362 (M): N 127.473 127.473 127.513 -0.040 RESID 362 (M): HA 4.953 4.953 4.506 0.447 RESID 362 (M): C 179.342 179.342 174.131 5.211 RESID 362 (M): CA 54.918 54.918 54.112 0.806 RESID 362 (M): CB 35.857 35.857 34.627 1.230 RESID 362 (M): H 7.575 7.575 7.637 -0.062 RESID 363 (K): N 124.429 124.429 126.984 -2.555 RESID 363 (K): HA 4.339 4.339 4.386 -0.047 RESID 363 (K): C 178.541 178.541 175.437 3.104 RESID 363 (K): CA 54.939 54.939 55.656 -0.717 RESID 363 (K): CB 35.977 35.977 34.379 1.598 RESID 363 (K): H 8.575 8.575 8.139 0.436 RESID 364 (M): N 123.350 123.350 121.837 1.513 RESID 364 (M): HA 4.801 4.801 4.635 0.166 RESID 364 (M): C 178.016 178.016 174.832 3.184 RESID 364 (M): CA 54.111 54.111 55.069 -0.958 RESID 364 (M): H 8.484 8.484 8.395 0.089 RESID 365 (E): N 121.319 121.319 120.650 0.669 RESID 365 (E): H 8.193 8.193 8.881 -0.688 RESID 366 (P): HA 4.665 4.665 4.228 0.437 RESID 366 (P): C 176.742 176.742 176.539 0.203 RESID 366 (P): CA 62.524 62.524 62.949 -0.425 RESID 366 (P): CB 32.125 32.125 31.995 0.130 RESID 367 (V): N 122.754 122.754 118.092 4.662 RESID 367 (V): HA 4.105 4.105 4.549 -0.444 RESID 367 (V): C 178.435 178.435 174.497 3.938 RESID 367 (V): CA 61.529 61.529 60.251 1.278 RESID 367 (V): CB 34.057 34.057 32.576 1.481 RESID 367 (V): H 8.509 8.509 7.919 0.590 RESID 368 (K): N 126.381 126.381 128.787 -2.406 RESID 368 (K): HA 4.180 4.180 4.423 -0.243 RESID 368 (K): C 177.499 177.499 176.212 1.287 RESID 368 (K): CA 56.047 56.047 55.360 0.687 RESID 368 (K): CB 33.313 33.313 33.399 -0.086 RESID 368 (K): H 8.379 8.379 8.665 -0.286 RESID 369 (E): N 123.927 123.927 122.360 1.567 RESID 369 (E): HA 4.246 4.246 4.057 0.189 RESID 369 (E): C 177.861 177.861 174.754 3.107 RESID 369 (E): CA 55.596 55.596 57.792 -2.196 RESID 369 (E): CB 31.289 31.289 29.672 1.617 RESID 369 (E): H 8.355 8.355 8.784 -0.429 RESID 370 (L): N 124.406 124.406 113.917 10.489 RESID 370 (L): HA 4.356 4.356 4.971 -0.615 RESID 370 (L): C 176.026 176.026 177.091 -1.065 RESID 370 (L): CA 55.223 55.223 54.583 0.640 RESID 370 (L): CB 42.061 42.061 41.772 0.289 RESID 370 (L): H 8.419 8.419 8.344 0.075 RESID 371 (T): N 114.722 114.722 116.392 -1.670 RESID 371 (T): HA 4.306 4.306 4.516 -0.210 RESID 371 (T): C 178.158 178.158 174.294 3.864 RESID 371 (T): CA 61.196 61.196 61.671 -0.475 RESID 371 (T): CB 70.416 70.416 68.984 1.432 RESID 371 (T): H 7.966 7.966 7.421 0.545 RESID 372 (G): N 111.711 111.711 115.530 -3.819 RESID 372 (G): C 178.512 178.512 173.880 4.632 RESID 372 (G): CA 46.227 46.227 44.643 1.584 RESID 372 (G): H 8.565 8.565 8.299 0.266 RESID 373 (G): N 108.771 108.771 107.725 1.046 RESID 373 (G): C 178.999 178.999 174.075 4.924 RESID 373 (G): CA 45.287 45.287 44.370 0.917 RESID 373 (G): H 8.227 8.227 7.951 0.276 RESID 374 (G): N 108.901 108.901 110.598 -1.697 RESID 374 (G): C 179.721 179.721 172.698 7.023 RESID 374 (G): CA 44.987 44.987 44.679 0.308 RESID 374 (G): H 7.876 7.876 8.147 -0.271 RESID 375 (T): N 114.505 114.505 116.596 -2.091 RESID 375 (T): HA 4.450 4.450 4.625 -0.175 RESID 375 (T): C 178.997 178.997 173.108 5.889 RESID 375 (T): CA 61.900 61.900 61.590 0.310 RESID 375 (T): CB 70.047 70.047 70.672 -0.625 RESID 375 (T): H 8.112 8.112 8.249 -0.137 RESID 376 (T): N 118.054 118.054 113.928 4.126 RESID 376 (T): HA 4.302 4.302 4.006 0.296 RESID 376 (T): C 180.403 180.403 174.152 6.251 RESID 376 (T): CA 61.114 61.114 62.332 -1.218 RESID 376 (T): CB 70.422 70.422 69.243 1.179 RESID 376 (T): H 8.259 8.259 8.181 0.078 RESID 377 (F): N 122.009 122.009 126.729 -4.720 RESID 377 (F): HA 4.910 4.910 4.201 0.709 RESID 377 (F): C 177.972 177.972 174.918 3.054 RESID 377 (F): CA 57.227 57.227 59.951 -2.724 RESID 377 (F): CB 40.873 40.873 39.215 1.658 RESID 377 (F): H 8.351 8.351 8.702 -0.351 RESID 378 (S): N 117.853 117.853 121.261 -3.408 RESID 378 (S): HA 4.493 4.493 4.639 -0.146 RESID 378 (S): C 180.063 180.063 172.315 7.748 RESID 378 (S): CA 57.276 57.276 57.323 -0.047 RESID 378 (S): CB 64.612 64.612 66.351 -1.739 RESID 378 (S): H 8.519 8.519 8.751 -0.232 RESID 379 (V): N 120.162 120.162 120.288 -0.126 RESID 379 (V): HA 4.441 4.441 4.231 0.210 RESID 379 (V): C 178.192 178.192 174.559 3.633 RESID 379 (V): CA 61.369 61.369 60.872 0.497 RESID 379 (V): CB 33.944 33.944 33.861 0.083 RESID 379 (V): H 8.277 8.277 8.276 0.001 RESID 380 (R): N 126.538 126.538 125.301 1.237 RESID 380 (R): HA 4.430 4.430 4.527 -0.097 RESID 380 (R): C 177.524 177.524 174.348 3.176 RESID 380 (R): CA 54.744 54.744 54.974 -0.230 RESID 380 (R): CB 32.635 32.635 32.664 -0.029 RESID 380 (R): H 8.727 8.727 8.443 0.284 RESID 381 (K): N 126.485 126.485 124.697 1.788 RESID 381 (K): HA 4.613 4.613 4.629 -0.016 RESID 381 (K): C 178.050 178.050 175.431 2.619 RESID 381 (K): CA 56.325 56.325 55.504 0.821 RESID 381 (K): CB 33.149 33.149 36.216 -3.067 RESID 381 (K): H 8.636 8.636 8.430 0.206 RESID 382 (T): N 120.767 120.767 120.382 0.385 RESID 382 (T): HA 3.791 3.791 4.321 -0.530 RESID 382 (T): C 181.578 181.578 172.792 8.786 RESID 382 (T): CA 61.703 61.703 61.625 0.078 RESID 382 (T): CB 70.771 70.771 68.161 2.610 RESID 382 (T): H 8.544 8.544 8.165 0.379 RESID 383 (A): N 126.390 126.390 129.608 -3.218 RESID 383 (A): HA 5.358 5.358 4.670 0.688 RESID 383 (A): C 178.931 178.931 175.722 3.209 RESID 383 (A): CA 50.669 50.669 50.482 0.187 RESID 383 (A): CB 24.682 24.682 21.316 3.366 RESID 383 (A): H 7.981 7.981 8.122 -0.141 RESID 384 (Y): N 116.182 116.182 121.817 -5.635 RESID 384 (Y): HA 5.920 5.920 4.885 1.035 RESID 384 (Y): C 177.384 177.384 176.548 0.836 RESID 384 (Y): CA 56.234 56.234 57.142 -0.908 RESID 384 (Y): CB 43.201 43.201 40.562 2.639 RESID 384 (Y): H 7.899 7.899 7.910 -0.011 RESID 385 (C): N 121.146 121.146 118.101 3.045 RESID 385 (C): HA 4.312 4.312 3.877 0.435 RESID 385 (C): C 178.543 178.543 176.174 2.369 RESID 385 (C): CA 58.293 58.293 58.173 0.120 RESID 385 (C): CB 29.815 29.815 28.993 0.822 RESID 385 (C): H 9.855 9.855 8.506 1.349 RESID 386 (D): N 115.334 115.334 120.433 -5.099 RESID 386 (D): HA 3.946 3.946 4.592 -0.646 RESID 386 (D): C 175.510 175.510 177.249 -1.739 RESID 386 (D): CA 57.118 57.118 55.839 1.279 RESID 386 (D): CB 40.495 40.495 41.252 -0.757 RESID 386 (D): H 7.657 7.657 8.166 -0.509 RESID 387 (V): N 119.872 119.872 113.977 5.895 RESID 387 (V): HA 3.579 3.579 4.210 -0.630 RESID 387 (V): C 176.437 176.437 176.056 0.381 RESID 387 (V): CA 64.272 64.272 61.405 2.867 RESID 387 (V): CB 31.798 31.798 30.770 1.028 RESID 387 (V): H 7.601 7.601 7.183 0.418 RESID 388 (H): N 119.244 119.244 117.873 1.371 RESID 388 (H): HA 4.632 4.632 4.530 0.102 RESID 388 (H): C 180.644 180.644 175.917 4.727 RESID 388 (H): CA 56.212 56.212 58.240 -2.028 RESID 388 (H): CB 31.774 31.774 31.547 0.227 RESID 388 (H): H 7.385 7.385 7.587 -0.202 RESID 389 (T): N 117.899 117.899 113.714 4.185 RESID 389 (T): HA 3.733 3.733 4.465 -0.732 RESID 389 (T): C 181.155 181.155 174.335 6.820 RESID 389 (T): CA 61.844 61.844 64.468 -2.624 RESID 389 (T): CB 70.285 70.285 67.752 2.533 RESID 389 (T): H 7.133 7.133 8.139 -1.006 RESID 390 (P): HA 4.192 4.192 4.392 -0.200 RESID 390 (P): CA 61.509 61.509 64.359 -2.850 RESID 390 (P): CB 30.773 30.773 30.605 0.168 RESID 391 (P): HA 4.220 4.220 4.442 -0.222 RESID 391 (P): C 175.949 175.949 176.524 -0.575 RESID 391 (P): CA 63.032 63.032 62.243 0.789 RESID 391 (P): CB 31.983 31.983 32.220 -0.237 RESID 392 (G): N 109.626 109.626 106.382 3.244 RESID 392 (G): C 179.223 179.223 174.310 4.913 RESID 392 (G): CA 45.359 45.359 44.960 0.399 RESID 392 (G): H 8.367 8.367 8.270 0.097 RESID 393 (S): N 115.675 115.675 116.290 -0.615 RESID 393 (S): HA 4.354 4.354 4.377 -0.023 RESID 393 (S): C 179.569 179.569 175.134 4.435 RESID 393 (S): CA 58.521 58.521 59.346 -0.825 RESID 393 (S): CB 63.913 63.913 63.518 0.395 RESID 393 (S): H 8.022 8.022 8.188 -0.166 N HA C CA CB H RESID 318 (I): -2.131 -0.111 5.435 -0.274 0.722 -0.594 RESID 319 (P): ----- -0.249 ----- 0.150 -0.629 ----- RESID 320 (P): ----- -0.319 0.036 -1.349 -0.103 ----- RESID 321 (A): 4.447 -0.554 -1.435 0.895 0.171 0.556 RESID 322 (R): -1.007 -0.339 -0.234 -1.257 -0.026 -0.144 RESID 323 (W): 0.797 -0.208 1.810 2.696 2.444 -0.057 RESID 324 (K): -0.913 -0.539 3.139 1.639 -2.193 -0.427 RESID 325 (L): 0.166 -0.038 0.848 -0.291 1.209 -0.862 RESID 326 (T): 0.964 -0.589 6.442 0.162 0.325 -0.109 RESID 327 (C): 4.001 -0.677 -0.438 -0.167 2.642 -0.594 RESID 328 (Y): 8.285 -0.229 2.183 -0.383 -0.724 0.700 RESID 329 (L): 3.345 -0.440 -1.058 1.474 0.721 0.346 RESID 330 (C): 3.908 0.074 5.175 1.451 0.042 0.775 RESID 331 (K): -2.073 -0.485 2.606 1.147 -3.153 -0.411 RESID 332 (Q): -2.630 0.060 2.747 -0.474 2.479 0.178 RESID 333 (K): 0.656 0.029 -1.084 0.937 1.654 -0.021 RESID 334 (G): -5.510 ----- 7.117 0.641 ----- -0.437 RESID 335 (V): -3.415 -0.194 2.533 -0.811 0.503 -0.540 RESID 336 (G): 1.004 ----- 6.925 -1.652 ----- -0.331 RESID 337 (A): -1.561 -0.677 -0.326 1.117 -1.248 0.225 RESID 338 (S): 1.089 -0.150 7.547 0.285 1.078 0.008 RESID 339 (I): -3.840 -0.077 7.379 0.400 -0.160 0.095 RESID 340 (Q): -7.221 -0.649 4.339 -0.266 1.032 -0.477 RESID 341 (C): -2.077 -0.811 2.075 1.919 4.500 -0.379 RESID 342 (H): -2.681 -0.229 ----- -0.014 -0.764 -0.262 RESID 343 (K): 8.010 0.012 -0.227 -0.454 1.852 0.430 RESID 344 (A): 2.812 0.238 -2.686 -0.159 -0.301 -0.147 RESID 345 (N): -2.102 -0.733 4.627 -1.323 -1.187 -0.229 RESID 346 (C): 3.060 ----- 3.457 ----- ----- -0.557 RESID 347 (Y): ----- -0.045 3.736 -2.676 1.503 -0.182 RESID 348 (T): 5.993 -0.901 9.013 3.010 -2.424 0.625 RESID 349 (A): 1.988 -0.314 0.927 -0.942 2.149 0.046 RESID 350 (F): -6.365 0.614 4.276 -1.799 -1.195 -0.816 RESID 351 (H): 1.640 -0.250 -0.404 2.684 -0.164 0.820 RESID 352 (V): 3.275 -0.210 -2.199 -0.259 -0.292 0.482 RESID 353 (T): -4.130 -0.056 -1.355 -1.066 -0.838 0.075 RESID 354 (C): 1.582 -0.570 -1.074 1.063 3.283 -1.785 RESID 355 (A): -0.155 -0.526 -5.427 -0.273 1.514 0.062 RESID 356 (Q): 0.523 0.006 -5.001 -0.107 -0.591 -0.078 RESID 357 (K): 1.966 -0.304 -2.534 0.911 -0.170 -0.028 RESID 358 (A): -1.724 -0.065 -2.005 -1.117 -0.092 -0.141 RESID 359 (G): 0.203 ----- 4.223 1.525 ----- -0.775 RESID 360 (L): 2.230 -0.924 0.823 2.193 -3.646 0.190 RESID 361 (Y): 3.435 -0.483 3.640 0.489 -0.808 0.587 RESID 362 (M): -0.040 0.447 5.211 0.806 1.230 -0.062 RESID 363 (K): -2.555 -0.047 3.104 -0.717 1.598 0.436 RESID 364 (M): 1.513 0.166 3.184 -0.958 ----- 0.089 RESID 365 (E): 0.669 ----- ----- ----- ----- -0.688 RESID 366 (P): ----- 0.437 0.203 -0.425 0.130 ----- RESID 367 (V): 4.662 -0.444 3.938 1.278 1.481 0.590 RESID 368 (K): -2.406 -0.243 1.287 0.687 -0.086 -0.286 RESID 369 (E): 1.567 0.189 3.107 -2.196 1.617 -0.429 RESID 370 (L): 10.489 -0.615 -1.065 0.640 0.289 0.075 RESID 371 (T): -1.670 -0.210 3.864 -0.475 1.432 0.545 RESID 372 (G): -3.819 ----- 4.632 1.584 ----- 0.266 RESID 373 (G): 1.046 ----- 4.924 0.917 ----- 0.276 RESID 374 (G): -1.697 ----- 7.023 0.308 ----- -0.271 RESID 375 (T): -2.091 -0.175 5.889 0.310 -0.625 -0.137 RESID 376 (T): 4.126 0.296 6.251 -1.218 1.179 0.078 RESID 377 (F): -4.720 0.709 3.054 -2.724 1.658 -0.351 RESID 378 (S): -3.408 -0.146 7.748 -0.047 -1.739 -0.232 RESID 379 (V): -0.126 0.210 3.633 0.497 0.083 0.001 RESID 380 (R): 1.237 -0.097 3.176 -0.230 -0.029 0.284 RESID 381 (K): 1.788 -0.016 2.619 0.821 -3.067 0.206 RESID 382 (T): 0.385 -0.530 8.786 0.078 2.610 0.379 RESID 383 (A): -3.218 0.688 3.209 0.187 3.366 -0.141 RESID 384 (Y): -5.635 1.035 0.836 -0.908 2.639 -0.011 RESID 385 (C): 3.045 0.435 2.369 0.120 0.822 1.349 RESID 386 (D): -5.099 -0.646 -1.739 1.279 -0.757 -0.509 RESID 387 (V): 5.895 -0.630 0.381 2.867 1.028 0.418 RESID 388 (H): 1.371 0.102 4.727 -2.028 0.227 -0.202 RESID 389 (T): 4.185 -0.732 6.820 -2.624 2.533 -1.006 RESID 390 (P): ----- -0.200 ----- -2.850 0.168 ----- RESID 391 (P): ----- -0.222 -0.575 0.789 -0.237 ----- RESID 392 (G): 3.244 ----- 4.913 0.399 ----- 0.097 RESID 393 (S): -0.615 -0.023 4.435 -0.825 0.395 -0.166 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 71 Average Difference: -0.320 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 82 Average Difference: 0.168 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 4.103 ppm Count: 73 Average Difference: -2.556 +/- 3.231 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 75 Average Difference: -0.068 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 67 Average Difference: -0.389 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 72 Average Difference: 0.049 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 118.515 1.586 RESID 317 (N): HA 4.501 4.501 5.323 -0.822 RESID 317 (N): C 179.015 179.015 173.525 5.490 RESID 317 (N): CA 53.191 53.191 52.325 0.866 RESID 317 (N): CB 38.650 38.650 41.173 -2.523 RESID 317 (N): H 8.415 8.415 8.693 -0.278 RESID 318 (I): N 122.869 122.869 121.705 1.164 RESID 318 (I): HA 4.250 4.250 4.403 -0.153 RESID 318 (I): C 179.506 179.506 173.888 5.618 RESID 318 (I): CA 58.332 58.332 59.085 -0.753 RESID 318 (I): CB 38.713 38.713 39.272 -0.559 RESID 318 (I): H 7.924 7.924 8.327 -0.403 RESID 319 (P): HA 4.359 4.359 4.557 -0.198 RESID 319 (P): CA 61.487 61.487 61.698 -0.211 RESID 319 (P): CB 30.960 30.960 31.365 -0.405 RESID 320 (P): HA 3.968 3.968 4.209 -0.241 RESID 320 (P): C 176.730 176.730 175.841 0.889 RESID 320 (P): CA 62.874 62.874 63.284 -0.410 RESID 320 (P): CB 31.948 31.948 30.890 1.058 RESID 321 (A): N 123.469 123.469 127.451 -3.982 RESID 321 (A): HA 3.952 3.952 4.142 -0.190 RESID 321 (A): C 175.208 175.208 176.008 -0.800 RESID 321 (A): CA 52.876 52.876 52.103 0.773 RESID 321 (A): CB 18.896 18.896 18.983 -0.087 RESID 321 (A): H 8.108 8.108 7.832 0.276 RESID 322 (R): N 118.725 118.725 118.685 0.040 RESID 322 (R): HA 3.943 3.943 4.109 -0.166 RESID 322 (R): C 176.870 176.870 175.883 0.987 RESID 322 (R): CA 56.737 56.737 57.163 -0.426 RESID 322 (R): CB 30.230 30.230 29.528 0.702 RESID 322 (R): H 8.077 8.077 8.022 0.055 RESID 323 (W): N 120.113 120.113 121.544 -1.431 RESID 323 (W): HA 4.471 4.471 4.928 -0.457 RESID 323 (W): C 177.322 177.322 176.059 1.263 RESID 323 (W): CA 57.143 57.143 55.256 1.887 RESID 323 (W): CB 29.192 29.192 27.257 1.935 RESID 323 (W): H 7.634 7.634 8.622 -0.988 RESID 324 (K): N 121.400 121.400 121.471 -0.071 RESID 324 (K): HA 3.951 3.951 4.737 -0.786 RESID 324 (K): C 179.457 179.457 175.816 3.641 RESID 324 (K): CA 56.502 56.502 55.116 1.386 RESID 324 (K): CB 32.867 32.867 35.315 -2.448 RESID 324 (K): H 7.735 7.735 8.040 -0.305 RESID 325 (L): N 121.064 121.064 122.939 -1.875 RESID 325 (L): HA 4.141 4.141 4.558 -0.417 RESID 325 (L): C 176.781 176.781 175.121 1.660 RESID 325 (L): CA 54.574 54.574 54.423 0.151 RESID 325 (L): CB 42.252 42.252 41.779 0.473 RESID 325 (L): H 7.708 7.708 8.537 -0.829 RESID 326 (T): N 117.252 117.252 117.482 -0.230 RESID 326 (T): HA 3.935 3.935 4.541 -0.606 RESID 326 (T): C 180.854 180.854 172.886 7.968 RESID 326 (T): CA 61.977 61.977 60.886 1.091 RESID 326 (T): CB 70.166 70.166 71.632 -1.466 RESID 326 (T): H 7.915 7.915 7.675 0.240 RESID 327 (C): N 127.254 127.254 125.866 1.388 RESID 327 (C): HA 4.324 4.324 4.891 -0.567 RESID 327 (C): C 175.898 175.898 176.735 -0.837 RESID 327 (C): CA 57.928 57.928 57.640 0.288 RESID 327 (C): CB 31.298 31.298 26.867 4.431 RESID 327 (C): H 8.055 8.055 8.724 -0.669 RESID 328 (Y): N 129.752 129.752 127.251 2.501 RESID 328 (Y): HA 4.488 4.488 4.375 0.113 RESID 328 (Y): C 178.625 178.625 176.356 2.269 RESID 328 (Y): CA 58.951 58.951 59.631 -0.680 RESID 328 (Y): CB 37.712 37.712 37.647 0.065 RESID 328 (Y): H 9.082 9.082 8.671 0.411 RESID 329 (L): N 124.057 124.057 118.004 6.053 RESID 329 (L): HA 3.749 3.749 4.452 -0.703 RESID 329 (L): C 176.268 176.268 176.360 -0.092 RESID 329 (L): CA 56.514 56.514 55.171 1.343 RESID 329 (L): CB 42.975 42.975 42.220 0.755 RESID 329 (L): H 8.140 8.140 7.449 0.691 RESID 330 (C): N 117.734 117.734 116.657 1.077 RESID 330 (C): HA 4.741 4.741 4.778 -0.037 RESID 330 (C): C 177.769 177.769 172.870 4.899 RESID 330 (C): CA 58.459 58.459 57.090 1.369 RESID 330 (C): CB 30.918 30.918 30.515 0.403 RESID 330 (C): H 7.971 7.971 7.659 0.312 RESID 331 (K): N 118.437 118.437 120.232 -1.795 RESID 331 (K): HA 3.980 3.980 4.512 -0.532 RESID 331 (K): C 178.178 178.178 176.095 2.083 RESID 331 (K): CA 57.520 57.520 56.737 0.783 RESID 331 (K): CB 29.278 29.278 32.658 -3.380 RESID 331 (K): H 7.842 7.842 8.634 -0.792 RESID 332 (Q): N 118.445 118.445 118.580 -0.135 RESID 332 (Q): HA 4.574 4.574 4.508 0.066 RESID 332 (Q): C 177.619 177.619 175.550 2.069 RESID 332 (Q): CA 54.362 54.362 55.327 -0.965 RESID 332 (Q): CB 31.843 31.843 29.288 2.555 RESID 332 (Q): H 8.306 8.306 8.306 -0.000 RESID 333 (K): N 122.851 122.851 117.224 5.627 RESID 333 (K): HA 4.222 4.222 3.971 0.251 RESID 333 (K): C 175.456 175.456 176.967 -1.511 RESID 333 (K): CA 57.729 57.729 57.129 0.600 RESID 333 (K): CB 32.925 32.925 31.578 1.347 RESID 333 (K): H 8.545 8.545 7.953 0.592 RESID 334 (G): N 107.216 107.216 107.352 -0.136 RESID 334 (G): C 180.017 180.017 174.725 5.292 RESID 334 (G): CA 45.559 45.559 45.674 -0.115 RESID 334 (G): H 8.348 8.348 8.414 -0.066 RESID 335 (V): N 117.437 117.437 120.330 -2.893 RESID 335 (V): HA 4.133 4.133 4.375 -0.242 RESID 335 (V): C 177.439 177.439 176.233 1.206 RESID 335 (V): CA 61.502 61.502 62.341 -0.839 RESID 335 (V): CB 33.563 33.563 32.616 0.947 RESID 335 (V): H 7.867 7.867 8.256 -0.389 RESID 336 (G): N 110.723 110.723 110.112 0.611 RESID 336 (G): C 180.088 180.088 173.801 6.287 RESID 336 (G): CA 44.344 44.344 45.751 -1.407 RESID 336 (G): H 8.186 8.186 8.519 -0.333 RESID 337 (A): N 122.643 122.643 125.512 -2.869 RESID 337 (A): HA 4.193 4.193 4.798 -0.605 RESID 337 (A): C 175.274 175.274 176.200 -0.926 RESID 337 (A): CA 52.904 52.904 50.882 2.022 RESID 337 (A): CB 19.677 19.677 19.847 -0.170 RESID 337 (A): H 8.269 8.269 7.922 0.347 RESID 338 (S): N 117.644 117.644 117.253 0.391 RESID 338 (S): HA 4.775 4.775 5.298 -0.523 RESID 338 (S): C 180.923 180.923 173.460 7.463 RESID 338 (S): CA 57.406 57.406 57.023 0.383 RESID 338 (S): CB 65.388 65.388 65.250 0.138 RESID 338 (S): H 8.415 8.415 8.480 -0.065 RESID 339 (I): N 121.240 121.240 121.583 -0.343 RESID 339 (I): HA 4.123 4.123 4.234 -0.111 RESID 339 (I): C 181.302 181.302 173.290 8.012 RESID 339 (I): CA 59.768 59.768 60.102 -0.334 RESID 339 (I): CB 41.252 41.252 41.889 -0.637 RESID 339 (I): H 8.522 8.522 8.882 -0.360 RESID 340 (Q): N 120.384 120.384 126.118 -5.734 RESID 340 (Q): HA 4.335 4.335 5.099 -0.764 RESID 340 (Q): C 179.377 179.377 174.794 4.583 RESID 340 (Q): CA 53.739 53.739 54.223 -0.484 RESID 340 (Q): CB 32.179 32.179 31.457 0.722 RESID 340 (Q): H 7.720 7.720 8.246 -0.526 RESID 341 (C): N 125.463 125.463 126.499 -1.036 RESID 341 (C): HA 4.036 4.036 5.029 -0.993 RESID 341 (C): C 178.269 178.269 176.454 1.815 RESID 341 (C): CA 60.992 60.992 58.886 2.106 RESID 341 (C): CB 32.346 32.346 28.026 4.320 RESID 341 (C): H 8.292 8.292 8.720 -0.428 RESID 342 (H): N 126.611 126.611 127.101 -0.490 RESID 342 (H): HA 4.128 4.128 4.369 -0.241 RESID 342 (H): CA 57.556 57.556 57.200 0.356 RESID 342 (H): CB 29.945 29.945 31.287 -1.342 RESID 342 (H): H 8.722 8.722 8.455 0.267 RESID 343 (K): N 124.049 124.049 116.172 7.877 RESID 343 (K): HA 3.940 3.940 3.938 0.002 RESID 343 (K): C 176.701 176.701 175.590 1.111 RESID 343 (K): CA 56.155 56.155 56.468 -0.313 RESID 343 (K): CB 33.033 33.033 33.006 0.027 RESID 343 (K): H 8.567 8.567 8.151 0.416 RESID 344 (A): N 130.751 130.751 127.860 2.891 RESID 344 (A): HA 3.733 3.733 3.333 0.400 RESID 344 (A): C 175.302 175.302 177.364 -2.062 RESID 344 (A): CA 53.917 53.917 53.479 0.438 RESID 344 (A): CB 18.206 18.206 18.559 -0.353 RESID 344 (A): H 8.363 8.363 8.513 -0.150 RESID 345 (N): N 114.094 114.094 116.619 -2.525 RESID 345 (N): HA 3.885 3.885 4.545 -0.660 RESID 345 (N): C 181.195 181.195 176.392 4.803 RESID 345 (N): CA 53.606 53.606 55.026 -1.420 RESID 345 (N): CB 37.443 37.443 38.465 -1.022 RESID 345 (N): H 8.292 8.292 8.345 -0.053 RESID 346 (C): N 121.417 121.417 118.373 3.044 RESID 346 (C): C 178.723 178.723 175.727 2.996 RESID 346 (C): H 7.283 7.283 7.782 -0.499 RESID 347 (Y): HA 4.212 4.212 4.218 -0.006 RESID 347 (Y): C 178.156 178.156 174.427 3.729 RESID 347 (Y): CA 56.478 56.478 59.094 -2.616 RESID 347 (Y): CB 37.446 37.446 35.569 1.877 RESID 347 (Y): H 7.923 7.923 7.986 -0.063 RESID 348 (T): N 122.674 122.674 115.169 7.505 RESID 348 (T): HA 3.806 3.806 4.678 -0.872 RESID 348 (T): C 182.343 182.343 173.046 9.297 RESID 348 (T): CA 64.932 64.932 61.939 2.993 RESID 348 (T): CB 68.772 68.772 71.382 -2.610 RESID 348 (T): H 8.421 8.421 7.753 0.668 RESID 349 (A): N 130.177 130.177 127.048 3.129 RESID 349 (A): HA 4.967 4.967 5.454 -0.487 RESID 349 (A): C 176.955 176.955 175.754 1.201 RESID 349 (A): CA 49.997 49.997 50.667 -0.670 RESID 349 (A): CB 23.467 23.467 21.644 1.823 RESID 349 (A): H 8.856 8.856 8.892 -0.036 RESID 350 (F): N 113.053 113.053 118.381 -5.328 RESID 350 (F): HA 5.525 5.525 4.723 0.802 RESID 350 (F): C 177.894 177.894 173.115 4.779 RESID 350 (F): CA 53.625 53.625 56.258 -2.633 RESID 350 (F): CB 39.459 39.459 40.245 -0.786 RESID 350 (F): H 7.912 7.912 9.026 -1.114 RESID 351 (H): N 118.497 118.497 118.515 -0.018 RESID 351 (H): HA 4.892 4.892 5.062 -0.170 RESID 351 (H): C 176.371 176.371 176.753 -0.382 RESID 351 (H): CA 58.019 58.019 54.962 3.057 RESID 351 (H): CB 31.716 31.716 31.169 0.547 RESID 351 (H): H 9.335 9.335 8.298 1.037 RESID 352 (V): N 124.407 124.407 122.044 2.363 RESID 352 (V): HA 3.476 3.476 3.679 -0.203 RESID 352 (V): C 175.305 175.305 177.633 -2.328 RESID 352 (V): CA 67.359 67.359 66.647 0.712 RESID 352 (V): CB 31.627 31.627 31.803 -0.176 RESID 352 (V): H 8.654 8.654 8.047 0.607 RESID 353 (T): N 111.166 111.166 115.573 -4.407 RESID 353 (T): HA 3.997 3.997 4.109 -0.112 RESID 353 (T): C 175.010 175.010 176.399 -1.389 RESID 353 (T): CA 65.008 65.008 65.328 -0.320 RESID 353 (T): CB 67.830 67.830 68.558 -0.728 RESID 353 (T): H 8.370 8.370 8.262 0.108 RESID 354 (C): N 120.975 120.975 119.028 1.947 RESID 354 (C): HA 3.762 3.762 4.165 -0.403 RESID 354 (C): C 175.912 175.912 176.928 -1.016 RESID 354 (C): CA 63.372 63.372 62.497 0.875 RESID 354 (C): CB 29.076 29.076 25.866 3.210 RESID 354 (C): H 6.668 6.668 8.695 -2.027 RESID 355 (A): N 123.247 123.247 123.079 0.168 RESID 355 (A): HA 3.511 3.511 4.057 -0.546 RESID 355 (A): C 174.031 174.031 179.558 -5.527 RESID 355 (A): CA 55.045 55.045 55.361 -0.316 RESID 355 (A): CB 19.962 19.962 18.493 1.469 RESID 355 (A): H 8.481 8.481 8.119 0.362 RESID 356 (Q): N 118.150 118.150 117.355 0.795 RESID 356 (Q): HA 4.003 4.003 4.017 -0.014 RESID 356 (Q): C 173.755 173.755 178.665 -4.910 RESID 356 (Q): CA 58.728 58.728 58.722 0.006 RESID 356 (Q): CB 28.196 28.196 28.728 -0.532 RESID 356 (Q): H 8.055 8.055 7.899 0.156 RESID 357 (K): N 120.248 120.248 118.331 1.917 RESID 357 (K): HA 3.866 3.866 4.213 -0.347 RESID 357 (K): C 175.624 175.624 178.209 -2.585 RESID 357 (K): CA 58.989 58.989 57.645 1.344 RESID 357 (K): CB 32.377 32.377 32.362 0.015 RESID 357 (K): H 7.628 7.628 7.618 0.010 RESID 358 (A): N 118.343 118.343 119.926 -1.583 RESID 358 (A): HA 4.138 4.138 4.295 -0.157 RESID 358 (A): C 176.132 176.132 178.302 -2.170 RESID 358 (A): CA 52.263 52.263 53.151 -0.888 RESID 358 (A): CB 19.690 19.690 19.798 -0.108 RESID 358 (A): H 7.558 7.558 7.679 -0.121 RESID 359 (G): N 107.058 107.058 107.359 -0.301 RESID 359 (G): C 178.221 178.221 173.645 4.576 RESID 359 (G): CA 46.323 46.323 44.862 1.461 RESID 359 (G): H 7.481 7.481 8.237 -0.756 RESID 360 (L): N 118.335 118.335 116.272 2.063 RESID 360 (L): HA 4.002 4.002 4.978 -0.976 RESID 360 (L): C 176.917 176.917 176.106 0.811 RESID 360 (L): CA 54.926 54.926 52.361 2.565 RESID 360 (L): CB 39.949 39.949 43.108 -3.159 RESID 360 (L): H 7.502 7.502 7.294 0.208 RESID 361 (Y): N 124.191 124.191 121.026 3.165 RESID 361 (Y): HA 4.024 4.024 4.539 -0.515 RESID 361 (Y): C 178.584 178.584 174.710 3.874 RESID 361 (Y): CA 59.385 59.385 58.968 0.417 RESID 361 (Y): CB 39.068 39.068 39.575 -0.507 RESID 361 (Y): H 9.307 9.307 8.727 0.580 RESID 362 (M): N 127.473 127.473 126.859 0.614 RESID 362 (M): HA 4.953 4.953 4.936 0.017 RESID 362 (M): C 179.342 179.342 174.283 5.059 RESID 362 (M): CA 54.918 54.918 54.076 0.842 RESID 362 (M): CB 35.857 35.857 36.768 -0.911 RESID 362 (M): H 7.575 7.575 7.903 -0.328 RESID 363 (K): N 124.429 124.429 123.495 0.934 RESID 363 (K): HA 4.339 4.339 4.551 -0.212 RESID 363 (K): C 178.541 178.541 174.793 3.748 RESID 363 (K): CA 54.939 54.939 54.854 0.085 RESID 363 (K): CB 35.977 35.977 35.962 0.015 RESID 363 (K): H 8.575 8.575 8.976 -0.401 RESID 364 (M): N 123.350 123.350 121.335 2.015 RESID 364 (M): HA 4.801 4.801 5.020 -0.219 RESID 364 (M): C 178.016 178.016 175.154 2.862 RESID 364 (M): CA 54.111 54.111 54.942 -0.831 RESID 364 (M): H 8.484 8.484 8.570 -0.086 RESID 365 (E): N 121.319 121.319 121.767 -0.448 RESID 365 (E): H 8.193 8.193 8.975 -0.782 RESID 366 (P): HA 4.665 4.665 4.451 0.214 RESID 366 (P): C 176.742 176.742 176.140 0.602 RESID 366 (P): CA 62.524 62.524 62.600 -0.076 RESID 366 (P): CB 32.125 32.125 32.266 -0.141 RESID 367 (V): N 122.754 122.754 119.473 3.281 RESID 367 (V): HA 4.105 4.105 4.557 -0.452 RESID 367 (V): C 178.435 178.435 174.728 3.707 RESID 367 (V): CA 61.529 61.529 59.346 2.183 RESID 367 (V): CB 34.057 34.057 34.868 -0.811 RESID 367 (V): H 8.509 8.509 7.897 0.612 RESID 368 (K): N 126.381 126.381 116.929 9.452 RESID 368 (K): HA 4.180 4.180 4.227 -0.047 RESID 368 (K): C 177.499 177.499 175.275 2.224 RESID 368 (K): CA 56.047 56.047 55.262 0.785 RESID 368 (K): CB 33.313 33.313 32.461 0.853 RESID 368 (K): H 8.379 8.379 8.386 -0.007 RESID 369 (E): N 123.927 123.927 118.324 5.603 RESID 369 (E): HA 4.246 4.246 4.647 -0.401 RESID 369 (E): C 177.861 177.861 174.725 3.136 RESID 369 (E): CA 55.596 55.596 55.650 -0.054 RESID 369 (E): CB 31.289 31.289 33.600 -2.311 RESID 369 (E): H 8.355 8.355 7.759 0.596 RESID 370 (L): N 124.406 124.406 122.180 2.226 RESID 370 (L): HA 4.356 4.356 4.793 -0.437 RESID 370 (L): C 176.026 176.026 177.457 -1.431 RESID 370 (L): CA 55.223 55.223 56.327 -1.104 RESID 370 (L): CB 42.061 42.061 44.422 -2.361 RESID 370 (L): H 8.419 8.419 8.896 -0.477 RESID 371 (T): N 114.722 114.722 108.500 6.222 RESID 371 (T): HA 4.306 4.306 4.286 0.020 RESID 371 (T): C 178.158 178.158 175.117 3.041 RESID 371 (T): CA 61.196 61.196 62.625 -1.429 RESID 371 (T): CB 70.416 70.416 69.058 1.358 RESID 371 (T): H 7.966 7.966 7.895 0.071 RESID 372 (G): N 111.711 111.711 110.126 1.585 RESID 372 (G): C 178.512 178.512 174.726 3.786 RESID 372 (G): CA 46.227 46.227 45.093 1.134 RESID 372 (G): H 8.565 8.565 8.301 0.264 RESID 373 (G): N 108.771 108.771 108.988 -0.217 RESID 373 (G): C 178.999 178.999 174.674 4.325 RESID 373 (G): CA 45.287 45.287 45.169 0.118 RESID 373 (G): H 8.227 8.227 8.784 -0.557 RESID 374 (G): N 108.901 108.901 107.864 1.037 RESID 374 (G): C 179.721 179.721 172.197 7.524 RESID 374 (G): CA 44.987 44.987 45.099 -0.112 RESID 374 (G): H 7.876 7.876 7.690 0.186 RESID 375 (T): N 114.505 114.505 116.957 -2.452 RESID 375 (T): HA 4.450 4.450 4.685 -0.235 RESID 375 (T): C 178.997 178.997 173.591 5.406 RESID 375 (T): CA 61.900 61.900 61.359 0.541 RESID 375 (T): CB 70.047 70.047 70.565 -0.518 RESID 375 (T): H 8.112 8.112 8.250 -0.138 RESID 376 (T): N 118.054 118.054 115.785 2.269 RESID 376 (T): HA 4.302 4.302 4.496 -0.194 RESID 376 (T): C 180.403 180.403 173.307 7.096 RESID 376 (T): CA 61.114 61.114 61.111 0.003 RESID 376 (T): CB 70.422 70.422 71.109 -0.687 RESID 376 (T): H 8.259 8.259 8.317 -0.058 RESID 377 (F): N 122.009 122.009 127.649 -5.640 RESID 377 (F): HA 4.910 4.910 4.699 0.211 RESID 377 (F): C 177.972 177.972 175.432 2.540 RESID 377 (F): CA 57.227 57.227 59.059 -1.832 RESID 377 (F): CB 40.873 40.873 39.208 1.665 RESID 377 (F): H 8.351 8.351 8.802 -0.451 RESID 378 (S): N 117.853 117.853 120.865 -3.012 RESID 378 (S): HA 4.493 4.493 4.899 -0.406 RESID 378 (S): C 180.063 180.063 172.573 7.490 RESID 378 (S): CA 57.276 57.276 57.336 -0.060 RESID 378 (S): CB 64.612 64.612 65.760 -1.148 RESID 378 (S): H 8.519 8.519 8.347 0.172 RESID 379 (V): N 120.162 120.162 119.541 0.621 RESID 379 (V): HA 4.441 4.441 4.317 0.124 RESID 379 (V): C 178.192 178.192 174.872 3.320 RESID 379 (V): CA 61.369 61.369 61.705 -0.335 RESID 379 (V): CB 33.944 33.944 34.479 -0.535 RESID 379 (V): H 8.277 8.277 8.362 -0.085 RESID 380 (R): N 126.538 126.538 124.900 1.638 RESID 380 (R): HA 4.430 4.430 4.572 -0.142 RESID 380 (R): C 177.524 177.524 174.464 3.060 RESID 380 (R): CA 54.744 54.744 55.419 -0.675 RESID 380 (R): CB 32.635 32.635 32.576 0.059 RESID 380 (R): H 8.727 8.727 8.509 0.218 RESID 381 (K): N 126.485 126.485 123.487 2.998 RESID 381 (K): HA 4.613 4.613 5.006 -0.393 RESID 381 (K): C 178.050 178.050 175.689 2.361 RESID 381 (K): CA 56.325 56.325 55.571 0.754 RESID 381 (K): CB 33.149 33.149 36.138 -2.989 RESID 381 (K): H 8.636 8.636 8.391 0.245 RESID 382 (T): N 120.767 120.767 119.318 1.449 RESID 382 (T): HA 3.791 3.791 4.353 -0.562 RESID 382 (T): C 181.578 181.578 172.349 9.229 RESID 382 (T): CA 61.703 61.703 62.052 -0.349 RESID 382 (T): CB 70.771 70.771 70.765 0.006 RESID 382 (T): H 8.544 8.544 8.469 0.075 RESID 383 (A): N 126.390 126.390 129.641 -3.251 RESID 383 (A): HA 5.358 5.358 5.135 0.223 RESID 383 (A): C 178.931 178.931 175.498 3.433 RESID 383 (A): CA 50.669 50.669 50.880 -0.211 RESID 383 (A): CB 24.682 24.682 21.742 2.940 RESID 383 (A): H 7.981 7.981 8.264 -0.283 RESID 384 (Y): N 116.182 116.182 122.694 -6.512 RESID 384 (Y): HA 5.920 5.920 4.807 1.113 RESID 384 (Y): C 177.384 177.384 176.477 0.907 RESID 384 (Y): CA 56.234 56.234 57.218 -0.984 RESID 384 (Y): CB 43.201 43.201 39.897 3.304 RESID 384 (Y): H 7.899 7.899 8.097 -0.198 RESID 385 (C): N 121.146 121.146 119.651 1.495 RESID 385 (C): HA 4.312 4.312 4.117 0.195 RESID 385 (C): C 178.543 178.543 176.611 1.932 RESID 385 (C): CA 58.293 58.293 57.985 0.308 RESID 385 (C): CB 29.815 29.815 28.648 1.167 RESID 385 (C): H 9.855 9.855 8.559 1.296 RESID 386 (D): N 115.334 115.334 121.447 -6.113 RESID 386 (D): HA 3.946 3.946 4.382 -0.436 RESID 386 (D): C 175.510 175.510 177.433 -1.923 RESID 386 (D): CA 57.118 57.118 56.885 0.233 RESID 386 (D): CB 40.495 40.495 41.233 -0.738 RESID 386 (D): H 7.657 7.657 8.086 -0.429 RESID 387 (V): N 119.872 119.872 112.648 7.224 RESID 387 (V): HA 3.579 3.579 4.076 -0.497 RESID 387 (V): C 176.437 176.437 175.634 0.803 RESID 387 (V): CA 64.272 64.272 63.015 1.257 RESID 387 (V): CB 31.798 31.798 30.564 1.234 RESID 387 (V): H 7.601 7.601 7.391 0.210 RESID 388 (H): N 119.244 119.244 119.133 0.111 RESID 388 (H): HA 4.632 4.632 4.578 0.054 RESID 388 (H): C 180.644 180.644 176.100 4.544 RESID 388 (H): CA 56.212 56.212 58.300 -2.087 RESID 388 (H): CB 31.774 31.774 31.796 -0.022 RESID 388 (H): H 7.385 7.385 7.764 -0.379 RESID 389 (T): N 117.899 117.899 115.416 2.483 RESID 389 (T): HA 3.733 3.733 4.418 -0.685 RESID 389 (T): C 181.155 181.155 174.216 6.939 RESID 389 (T): CA 61.844 61.844 64.413 -2.569 RESID 389 (T): CB 70.285 70.285 67.452 2.833 RESID 389 (T): H 7.133 7.133 7.699 -0.566 RESID 390 (P): HA 4.192 4.192 4.395 -0.203 RESID 390 (P): CA 61.509 61.509 64.248 -2.739 RESID 390 (P): CB 30.773 30.773 30.549 0.224 RESID 391 (P): HA 4.220 4.220 4.359 -0.139 RESID 391 (P): C 175.949 175.949 176.495 -0.546 RESID 391 (P): CA 63.032 63.032 62.445 0.587 RESID 391 (P): CB 31.983 31.983 32.150 -0.167 RESID 392 (G): N 109.626 109.626 106.238 3.388 RESID 392 (G): C 179.223 179.223 173.890 5.333 RESID 392 (G): CA 45.359 45.359 45.079 0.280 RESID 392 (G): H 8.367 8.367 8.059 0.308 RESID 393 (S): N 115.675 115.675 115.736 -0.061 RESID 393 (S): HA 4.354 4.354 4.888 -0.534 RESID 393 (S): C 179.569 179.569 174.638 4.931 RESID 393 (S): CA 58.521 58.521 58.559 -0.038 RESID 393 (S): CB 63.913 63.913 63.681 0.232 RESID 393 (S): H 8.022 8.022 8.736 -0.714 N HA C CA CB H RESID 318 (I): 1.164 -0.153 5.618 -0.753 -0.559 -0.403 RESID 319 (P): ----- -0.198 ----- -0.211 -0.405 ----- RESID 320 (P): ----- -0.241 0.889 -0.410 1.058 ----- RESID 321 (A): -3.982 -0.190 -0.800 0.773 -0.087 0.276 RESID 322 (R): 0.040 -0.166 0.987 -0.426 0.702 0.055 RESID 323 (W): -1.431 -0.457 1.263 1.887 1.935 -0.988 RESID 324 (K): -0.071 -0.786 3.641 1.386 -2.448 -0.305 RESID 325 (L): -1.875 -0.417 1.660 0.151 0.473 -0.829 RESID 326 (T): -0.230 -0.606 7.968 1.091 -1.466 0.240 RESID 327 (C): 1.388 -0.567 -0.837 0.288 4.431 -0.669 RESID 328 (Y): 2.501 0.113 2.269 -0.680 0.065 0.411 RESID 329 (L): 6.053 -0.703 -0.092 1.343 0.755 0.691 RESID 330 (C): 1.077 -0.037 4.899 1.369 0.403 0.312 RESID 331 (K): -1.795 -0.532 2.083 0.783 -3.380 -0.792 RESID 332 (Q): -0.135 0.066 2.069 -0.965 2.555 -0.000 RESID 333 (K): 5.627 0.251 -1.511 0.600 1.347 0.592 RESID 334 (G): -0.136 ----- 5.292 -0.115 ----- -0.066 RESID 335 (V): -2.893 -0.242 1.206 -0.839 0.947 -0.389 RESID 336 (G): 0.611 ----- 6.287 -1.407 ----- -0.333 RESID 337 (A): -2.869 -0.605 -0.926 2.022 -0.170 0.347 RESID 338 (S): 0.391 -0.523 7.463 0.383 0.138 -0.065 RESID 339 (I): -0.343 -0.111 8.012 -0.334 -0.637 -0.360 RESID 340 (Q): -5.734 -0.764 4.583 -0.484 0.722 -0.526 RESID 341 (C): -1.036 -0.993 1.815 2.106 4.320 -0.428 RESID 342 (H): -0.490 -0.241 ----- 0.356 -1.342 0.267 RESID 343 (K): 7.877 0.002 1.111 -0.313 0.027 0.416 RESID 344 (A): 2.891 0.400 -2.062 0.438 -0.353 -0.150 RESID 345 (N): -2.525 -0.660 4.803 -1.420 -1.022 -0.053 RESID 346 (C): 3.044 ----- 2.996 ----- ----- -0.499 RESID 347 (Y): ----- -0.006 3.729 -2.616 1.877 -0.063 RESID 348 (T): 7.505 -0.872 9.297 2.993 -2.610 0.668 RESID 349 (A): 3.129 -0.487 1.201 -0.670 1.823 -0.036 RESID 350 (F): -5.328 0.802 4.779 -2.633 -0.786 -1.114 RESID 351 (H): -0.018 -0.170 -0.382 3.057 0.547 1.037 RESID 352 (V): 2.363 -0.203 -2.328 0.712 -0.176 0.607 RESID 353 (T): -4.407 -0.112 -1.389 -0.320 -0.728 0.108 RESID 354 (C): 1.947 -0.403 -1.016 0.875 3.210 -2.027 RESID 355 (A): 0.168 -0.546 -5.527 -0.316 1.469 0.362 RESID 356 (Q): 0.795 -0.014 -4.910 0.006 -0.532 0.156 RESID 357 (K): 1.917 -0.347 -2.585 1.344 0.015 0.010 RESID 358 (A): -1.583 -0.157 -2.170 -0.888 -0.108 -0.121 RESID 359 (G): -0.301 ----- 4.576 1.461 ----- -0.756 RESID 360 (L): 2.063 -0.976 0.811 2.565 -3.159 0.208 RESID 361 (Y): 3.165 -0.515 3.874 0.417 -0.507 0.580 RESID 362 (M): 0.614 0.017 5.059 0.842 -0.911 -0.328 RESID 363 (K): 0.934 -0.212 3.748 0.085 0.015 -0.401 RESID 364 (M): 2.015 -0.219 2.862 -0.831 ----- -0.086 RESID 365 (E): -0.448 ----- ----- ----- ----- -0.782 RESID 366 (P): ----- 0.214 0.602 -0.076 -0.141 ----- RESID 367 (V): 3.281 -0.452 3.707 2.183 -0.811 0.612 RESID 368 (K): 9.452 -0.047 2.224 0.785 0.853 -0.007 RESID 369 (E): 5.603 -0.401 3.136 -0.054 -2.311 0.596 RESID 370 (L): 2.226 -0.437 -1.431 -1.104 -2.361 -0.477 RESID 371 (T): 6.222 0.020 3.041 -1.429 1.358 0.071 RESID 372 (G): 1.585 ----- 3.786 1.134 ----- 0.264 RESID 373 (G): -0.217 ----- 4.325 0.118 ----- -0.557 RESID 374 (G): 1.037 ----- 7.524 -0.112 ----- 0.186 RESID 375 (T): -2.452 -0.235 5.406 0.541 -0.518 -0.138 RESID 376 (T): 2.269 -0.194 7.096 0.003 -0.687 -0.058 RESID 377 (F): -5.640 0.211 2.540 -1.832 1.665 -0.451 RESID 378 (S): -3.012 -0.406 7.490 -0.060 -1.148 0.172 RESID 379 (V): 0.621 0.124 3.320 -0.335 -0.535 -0.085 RESID 380 (R): 1.638 -0.142 3.060 -0.675 0.059 0.218 RESID 381 (K): 2.998 -0.393 2.361 0.754 -2.989 0.245 RESID 382 (T): 1.449 -0.562 9.229 -0.349 0.006 0.075 RESID 383 (A): -3.251 0.223 3.433 -0.211 2.940 -0.283 RESID 384 (Y): -6.512 1.113 0.907 -0.984 3.304 -0.198 RESID 385 (C): 1.495 0.195 1.932 0.308 1.167 1.296 RESID 386 (D): -6.113 -0.436 -1.923 0.233 -0.738 -0.429 RESID 387 (V): 7.224 -0.497 0.803 1.257 1.234 0.210 RESID 388 (H): 0.111 0.054 4.544 -2.087 -0.022 -0.379 RESID 389 (T): 2.483 -0.685 6.939 -2.569 2.833 -0.566 RESID 390 (P): ----- -0.203 ----- -2.739 0.224 ----- RESID 391 (P): ----- -0.139 -0.546 0.587 -0.167 ----- RESID 392 (G): 3.388 ----- 5.333 0.280 ----- 0.308 RESID 393 (S): -0.061 -0.534 4.931 -0.038 0.232 -0.714 DATA CS_STAT_INFO N RMS: 3.359 ppm Count: 71 Average Difference: -0.691 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 82 Average Difference: 0.249 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 4.133 ppm Count: 73 Average Difference: -2.597 +/- 3.237 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 75 Average Difference: -0.095 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 67 Average Difference: -0.125 +/- 1.658 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 72 Average Difference: 0.078 +/- 0.524 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 123.619 -3.518 RESID 317 (N): HA 4.501 4.501 4.854 -0.353 RESID 317 (N): C 179.015 179.015 173.840 5.175 RESID 317 (N): CA 53.191 53.191 53.775 -0.584 RESID 317 (N): CB 38.650 38.650 39.156 -0.506 RESID 317 (N): H 8.415 8.415 8.813 -0.398 RESID 318 (I): N 122.869 122.869 116.221 6.648 RESID 318 (I): HA 4.250 4.250 4.594 -0.344 RESID 318 (I): C 179.506 179.506 173.297 6.209 RESID 318 (I): CA 58.332 58.332 59.835 -1.503 RESID 318 (I): CB 38.713 38.713 38.123 0.590 RESID 318 (I): H 7.924 7.924 7.775 0.149 RESID 319 (P): HA 4.359 4.359 4.896 -0.537 RESID 319 (P): CA 61.487 61.487 62.119 -0.632 RESID 319 (P): CB 30.960 30.960 31.529 -0.569 RESID 320 (P): HA 3.968 3.968 4.787 -0.819 RESID 320 (P): C 176.730 176.730 175.480 1.250 RESID 320 (P): CA 62.874 62.874 61.811 1.063 RESID 320 (P): CB 31.948 31.948 33.916 -1.968 RESID 321 (A): N 123.469 123.469 121.177 2.292 RESID 321 (A): HA 3.952 3.952 4.058 -0.106 RESID 321 (A): C 175.208 175.208 176.391 -1.183 RESID 321 (A): CA 52.876 52.876 51.608 1.268 RESID 321 (A): CB 18.896 18.896 18.926 -0.030 RESID 321 (A): H 8.108 8.108 7.954 0.154 RESID 322 (R): N 118.725 118.725 118.825 -0.100 RESID 322 (R): HA 3.943 3.943 4.085 -0.142 RESID 322 (R): C 176.870 176.870 175.274 1.596 RESID 322 (R): CA 56.737 56.737 56.626 0.112 RESID 322 (R): CB 30.230 30.230 29.753 0.477 RESID 322 (R): H 8.077 8.077 8.127 -0.050 RESID 323 (W): N 120.113 120.113 120.535 -0.422 RESID 323 (W): HA 4.471 4.471 4.669 -0.198 RESID 323 (W): C 177.322 177.322 176.434 0.888 RESID 323 (W): CA 57.143 57.143 55.099 2.044 RESID 323 (W): CB 29.192 29.192 27.254 1.938 RESID 323 (W): H 7.634 7.634 8.092 -0.458 RESID 324 (K): N 121.400 121.400 123.915 -2.515 RESID 324 (K): HA 3.951 3.951 4.343 -0.392 RESID 324 (K): C 179.457 179.457 176.099 3.358 RESID 324 (K): CA 56.502 56.502 56.660 -0.158 RESID 324 (K): CB 32.867 32.867 33.218 -0.351 RESID 324 (K): H 7.735 7.735 7.985 -0.250 RESID 325 (L): N 121.064 121.064 122.493 -1.429 RESID 325 (L): HA 4.141 4.141 4.786 -0.645 RESID 325 (L): C 176.781 176.781 175.944 0.837 RESID 325 (L): CA 54.574 54.574 54.158 0.416 RESID 325 (L): CB 42.252 42.252 44.185 -1.933 RESID 325 (L): H 7.708 7.708 8.045 -0.337 RESID 326 (T): N 117.252 117.252 114.241 3.011 RESID 326 (T): HA 3.935 3.935 4.529 -0.594 RESID 326 (T): C 180.854 180.854 173.168 7.686 RESID 326 (T): CA 61.977 61.977 61.063 0.914 RESID 326 (T): CB 70.166 70.166 71.153 -0.987 RESID 326 (T): H 7.915 7.915 8.122 -0.207 RESID 327 (C): N 127.254 127.254 123.930 3.324 RESID 327 (C): HA 4.324 4.324 4.965 -0.641 RESID 327 (C): C 175.898 175.898 177.031 -1.133 RESID 327 (C): CA 57.928 57.928 57.421 0.507 RESID 327 (C): CB 31.298 31.298 27.505 3.793 RESID 327 (C): H 8.055 8.055 8.639 -0.584 RESID 328 (Y): N 129.752 129.752 127.181 2.571 RESID 328 (Y): HA 4.488 4.488 4.492 -0.004 RESID 328 (Y): C 178.625 178.625 176.146 2.479 RESID 328 (Y): CA 58.951 58.951 59.517 -0.566 RESID 328 (Y): CB 37.712 37.712 38.031 -0.319 RESID 328 (Y): H 9.082 9.082 8.867 0.215 RESID 329 (L): N 124.057 124.057 118.465 5.592 RESID 329 (L): HA 3.749 3.749 4.247 -0.498 RESID 329 (L): C 176.268 176.268 177.039 -0.771 RESID 329 (L): CA 56.514 56.514 54.639 1.875 RESID 329 (L): CB 42.975 42.975 41.811 1.164 RESID 329 (L): H 8.140 8.140 7.533 0.607 RESID 330 (C): N 117.734 117.734 116.859 0.875 RESID 330 (C): HA 4.741 4.741 4.861 -0.120 RESID 330 (C): C 177.769 177.769 173.103 4.666 RESID 330 (C): CA 58.459 58.459 57.549 0.910 RESID 330 (C): CB 30.918 30.918 31.677 -0.759 RESID 330 (C): H 7.971 7.971 7.372 0.599 RESID 331 (K): N 118.437 118.437 118.111 0.326 RESID 331 (K): HA 3.980 3.980 4.454 -0.474 RESID 331 (K): C 178.178 178.178 175.635 2.543 RESID 331 (K): CA 57.520 57.520 56.394 1.126 RESID 331 (K): CB 29.278 29.278 32.396 -3.118 RESID 331 (K): H 7.842 7.842 8.336 -0.494 RESID 332 (Q): N 118.445 118.445 118.493 -0.048 RESID 332 (Q): HA 4.574 4.574 4.549 0.025 RESID 332 (Q): C 177.619 177.619 175.080 2.539 RESID 332 (Q): CA 54.362 54.362 54.357 0.005 RESID 332 (Q): CB 31.843 31.843 28.832 3.011 RESID 332 (Q): H 8.306 8.306 7.963 0.343 RESID 333 (K): N 122.851 122.851 124.645 -1.794 RESID 333 (K): HA 4.222 4.222 4.207 0.015 RESID 333 (K): C 175.456 175.456 176.513 -1.057 RESID 333 (K): CA 57.729 57.729 56.489 1.240 RESID 333 (K): CB 32.925 32.925 30.945 1.980 RESID 333 (K): H 8.545 8.545 8.502 0.043 RESID 334 (G): N 107.216 107.216 113.039 -5.823 RESID 334 (G): C 180.017 180.017 173.242 6.775 RESID 334 (G): CA 45.559 45.559 44.712 0.848 RESID 334 (G): H 8.348 8.348 8.206 0.142 RESID 335 (V): N 117.437 117.437 122.222 -4.785 RESID 335 (V): HA 4.133 4.133 4.215 -0.082 RESID 335 (V): C 177.439 177.439 176.468 0.971 RESID 335 (V): CA 61.502 61.502 62.185 -0.683 RESID 335 (V): CB 33.563 33.563 32.774 0.789 RESID 335 (V): H 7.867 7.867 8.160 -0.293 RESID 336 (G): N 110.723 110.723 109.063 1.660 RESID 336 (G): C 180.088 180.088 173.572 6.516 RESID 336 (G): CA 44.344 44.344 45.967 -1.623 RESID 336 (G): H 8.186 8.186 8.552 -0.366 RESID 337 (A): N 122.643 122.643 124.948 -2.305 RESID 337 (A): HA 4.193 4.193 4.835 -0.642 RESID 337 (A): C 175.274 175.274 175.999 -0.725 RESID 337 (A): CA 52.904 52.904 51.050 1.854 RESID 337 (A): CB 19.677 19.677 20.579 -0.902 RESID 337 (A): H 8.269 8.269 7.989 0.280 RESID 338 (S): N 117.644 117.644 115.508 2.136 RESID 338 (S): HA 4.775 4.775 4.777 -0.002 RESID 338 (S): C 180.923 180.923 173.160 7.763 RESID 338 (S): CA 57.406 57.406 57.589 -0.183 RESID 338 (S): CB 65.388 65.388 65.418 -0.030 RESID 338 (S): H 8.415 8.415 8.356 0.059 RESID 339 (I): N 121.240 121.240 123.066 -1.826 RESID 339 (I): HA 4.123 4.123 4.459 -0.336 RESID 339 (I): C 181.302 181.302 173.372 7.930 RESID 339 (I): CA 59.768 59.768 59.409 0.359 RESID 339 (I): CB 41.252 41.252 41.850 -0.598 RESID 339 (I): H 8.522 8.522 8.949 -0.427 RESID 340 (Q): N 120.384 120.384 126.140 -5.756 RESID 340 (Q): HA 4.335 4.335 5.089 -0.754 RESID 340 (Q): C 179.377 179.377 174.966 4.411 RESID 340 (Q): CA 53.739 53.739 54.311 -0.572 RESID 340 (Q): CB 32.179 32.179 31.127 1.052 RESID 340 (Q): H 7.720 7.720 8.277 -0.557 RESID 341 (C): N 125.463 125.463 127.823 -2.360 RESID 341 (C): HA 4.036 4.036 4.876 -0.840 RESID 341 (C): C 178.269 178.269 176.242 2.027 RESID 341 (C): CA 60.992 60.992 58.949 2.043 RESID 341 (C): CB 32.346 32.346 27.928 4.418 RESID 341 (C): H 8.292 8.292 8.837 -0.545 RESID 342 (H): N 126.611 126.611 128.217 -1.606 RESID 342 (H): HA 4.128 4.128 4.388 -0.260 RESID 342 (H): CA 57.556 57.556 57.304 0.252 RESID 342 (H): CB 29.945 29.945 31.529 -1.584 RESID 342 (H): H 8.722 8.722 8.145 0.577 RESID 343 (K): N 124.049 124.049 116.903 7.146 RESID 343 (K): HA 3.940 3.940 3.970 -0.030 RESID 343 (K): C 176.701 176.701 175.827 0.874 RESID 343 (K): CA 56.155 56.155 56.471 -0.316 RESID 343 (K): CB 33.033 33.033 32.714 0.320 RESID 343 (K): H 8.567 8.567 8.140 0.427 RESID 344 (A): N 130.751 130.751 127.988 2.763 RESID 344 (A): HA 3.733 3.733 3.632 0.101 RESID 344 (A): C 175.302 175.302 177.723 -2.421 RESID 344 (A): CA 53.917 53.917 54.048 -0.131 RESID 344 (A): CB 18.206 18.206 18.550 -0.344 RESID 344 (A): H 8.363 8.363 8.572 -0.209 RESID 345 (N): N 114.094 114.094 116.123 -2.029 RESID 345 (N): HA 3.885 3.885 4.615 -0.730 RESID 345 (N): C 181.195 181.195 176.242 4.953 RESID 345 (N): CA 53.606 53.606 54.885 -1.278 RESID 345 (N): CB 37.443 37.443 38.448 -1.005 RESID 345 (N): H 8.292 8.292 8.501 -0.209 RESID 346 (C): N 121.417 121.417 118.434 2.983 RESID 346 (C): C 178.723 178.723 175.176 3.547 RESID 346 (C): H 7.283 7.283 7.743 -0.460 RESID 347 (Y): HA 4.212 4.212 4.234 -0.022 RESID 347 (Y): C 178.156 178.156 174.553 3.603 RESID 347 (Y): CA 56.478 56.478 59.353 -2.875 RESID 347 (Y): CB 37.446 37.446 35.700 1.746 RESID 347 (Y): H 7.923 7.923 8.127 -0.204 RESID 348 (T): N 122.674 122.674 116.227 6.447 RESID 348 (T): HA 3.806 3.806 4.680 -0.874 RESID 348 (T): C 182.343 182.343 173.053 9.290 RESID 348 (T): CA 64.932 64.932 61.911 3.021 RESID 348 (T): CB 68.772 68.772 71.031 -2.259 RESID 348 (T): H 8.421 8.421 7.738 0.683 RESID 349 (A): N 130.177 130.177 127.125 3.052 RESID 349 (A): HA 4.967 4.967 5.401 -0.434 RESID 349 (A): C 176.955 176.955 175.712 1.243 RESID 349 (A): CA 49.997 49.997 50.664 -0.667 RESID 349 (A): CB 23.467 23.467 21.895 1.571 RESID 349 (A): H 8.856 8.856 8.844 0.012 RESID 350 (F): N 113.053 113.053 117.750 -4.697 RESID 350 (F): HA 5.525 5.525 4.924 0.601 RESID 350 (F): C 177.894 177.894 173.637 4.257 RESID 350 (F): CA 53.625 53.625 56.216 -2.591 RESID 350 (F): CB 39.459 39.459 41.061 -1.602 RESID 350 (F): H 7.912 7.912 8.964 -1.052 RESID 351 (H): N 118.497 118.497 119.292 -0.795 RESID 351 (H): HA 4.892 4.892 4.808 0.084 RESID 351 (H): C 176.371 176.371 176.986 -0.615 RESID 351 (H): CA 58.019 58.019 56.917 1.101 RESID 351 (H): CB 31.716 31.716 30.213 1.503 RESID 351 (H): H 9.335 9.335 8.482 0.853 RESID 352 (V): N 124.407 124.407 121.773 2.634 RESID 352 (V): HA 3.476 3.476 3.763 -0.287 RESID 352 (V): C 175.305 175.305 177.782 -2.477 RESID 352 (V): CA 67.359 67.359 66.914 0.445 RESID 352 (V): CB 31.627 31.627 31.808 -0.181 RESID 352 (V): H 8.654 8.654 8.401 0.253 RESID 353 (T): N 111.166 111.166 115.594 -4.428 RESID 353 (T): HA 3.997 3.997 4.401 -0.404 RESID 353 (T): C 175.010 175.010 176.483 -1.473 RESID 353 (T): CA 65.008 65.008 65.219 -0.211 RESID 353 (T): CB 67.830 67.830 68.314 -0.484 RESID 353 (T): H 8.370 8.370 8.171 0.199 RESID 354 (C): N 120.975 120.975 119.649 1.326 RESID 354 (C): HA 3.762 3.762 4.074 -0.312 RESID 354 (C): C 175.912 175.912 177.163 -1.251 RESID 354 (C): CA 63.372 63.372 62.931 0.441 RESID 354 (C): CB 29.076 29.076 25.890 3.186 RESID 354 (C): H 6.668 6.668 8.722 -2.054 RESID 355 (A): N 123.247 123.247 122.629 0.618 RESID 355 (A): HA 3.511 3.511 3.990 -0.479 RESID 355 (A): C 174.031 174.031 179.505 -5.474 RESID 355 (A): CA 55.045 55.045 55.305 -0.260 RESID 355 (A): CB 19.962 19.962 18.567 1.395 RESID 355 (A): H 8.481 8.481 8.015 0.466 RESID 356 (Q): N 118.150 118.150 117.614 0.536 RESID 356 (Q): HA 4.003 4.003 4.012 -0.009 RESID 356 (Q): C 173.755 173.755 178.584 -4.829 RESID 356 (Q): CA 58.728 58.728 58.605 0.123 RESID 356 (Q): CB 28.196 28.196 28.749 -0.553 RESID 356 (Q): H 8.055 8.055 7.768 0.287 RESID 357 (K): N 120.248 120.248 118.312 1.936 RESID 357 (K): HA 3.866 3.866 4.200 -0.334 RESID 357 (K): C 175.624 175.624 178.123 -2.499 RESID 357 (K): CA 58.989 58.989 57.855 1.134 RESID 357 (K): CB 32.377 32.377 32.461 -0.084 RESID 357 (K): H 7.628 7.628 7.895 -0.267 RESID 358 (A): N 118.343 118.343 119.792 -1.449 RESID 358 (A): HA 4.138 4.138 4.286 -0.148 RESID 358 (A): C 176.132 176.132 178.479 -2.347 RESID 358 (A): CA 52.263 52.263 52.937 -0.674 RESID 358 (A): CB 19.690 19.690 19.383 0.307 RESID 358 (A): H 7.558 7.558 7.714 -0.156 RESID 359 (G): N 107.058 107.058 108.060 -1.002 RESID 359 (G): C 178.221 178.221 174.226 3.995 RESID 359 (G): CA 46.323 46.323 45.182 1.141 RESID 359 (G): H 7.481 7.481 8.253 -0.772 RESID 360 (L): N 118.335 118.335 115.933 2.402 RESID 360 (L): HA 4.002 4.002 4.954 -0.952 RESID 360 (L): C 176.917 176.917 176.207 0.710 RESID 360 (L): CA 54.926 54.926 52.484 2.442 RESID 360 (L): CB 39.949 39.949 42.960 -3.011 RESID 360 (L): H 7.502 7.502 7.289 0.213 RESID 361 (Y): N 124.191 124.191 120.166 4.025 RESID 361 (Y): HA 4.024 4.024 4.616 -0.592 RESID 361 (Y): C 178.584 178.584 174.998 3.586 RESID 361 (Y): CA 59.385 59.385 58.343 1.042 RESID 361 (Y): CB 39.068 39.068 40.140 -1.072 RESID 361 (Y): H 9.307 9.307 8.596 0.711 RESID 362 (M): N 127.473 127.473 124.843 2.630 RESID 362 (M): HA 4.953 4.953 4.476 0.477 RESID 362 (M): C 179.342 179.342 174.408 4.934 RESID 362 (M): CA 54.918 54.918 54.400 0.518 RESID 362 (M): CB 35.857 35.857 36.293 -0.436 RESID 362 (M): H 7.575 7.575 7.688 -0.113 RESID 363 (K): N 124.429 124.429 122.417 2.012 RESID 363 (K): HA 4.339 4.339 4.709 -0.370 RESID 363 (K): C 178.541 178.541 174.634 3.907 RESID 363 (K): CA 54.939 54.939 54.693 0.246 RESID 363 (K): CB 35.977 35.977 36.644 -0.667 RESID 363 (K): H 8.575 8.575 8.966 -0.391 RESID 364 (M): N 123.350 123.350 120.857 2.493 RESID 364 (M): HA 4.801 4.801 4.809 -0.008 RESID 364 (M): C 178.016 178.016 174.992 3.024 RESID 364 (M): CA 54.111 54.111 55.404 -1.293 RESID 364 (M): H 8.484 8.484 8.585 -0.101 RESID 365 (E): N 121.319 121.319 124.051 -2.732 RESID 365 (E): H 8.193 8.193 9.035 -0.842 RESID 366 (P): HA 4.665 4.665 4.295 0.370 RESID 366 (P): C 176.742 176.742 176.104 0.638 RESID 366 (P): CA 62.524 62.524 63.164 -0.640 RESID 366 (P): CB 32.125 32.125 32.009 0.116 RESID 367 (V): N 122.754 122.754 117.106 5.648 RESID 367 (V): HA 4.105 4.105 4.490 -0.385 RESID 367 (V): C 178.435 178.435 174.881 3.554 RESID 367 (V): CA 61.529 61.529 60.480 1.049 RESID 367 (V): CB 34.057 34.057 33.705 0.352 RESID 367 (V): H 8.509 8.509 8.158 0.351 RESID 368 (K): N 126.381 126.381 126.690 -0.309 RESID 368 (K): HA 4.180 4.180 4.559 -0.379 RESID 368 (K): C 177.499 177.499 176.663 0.836 RESID 368 (K): CA 56.047 56.047 55.205 0.842 RESID 368 (K): CB 33.313 33.313 34.555 -1.242 RESID 368 (K): H 8.379 8.379 8.509 -0.130 RESID 369 (E): N 123.927 123.927 116.973 6.954 RESID 369 (E): HA 4.246 4.246 4.093 0.153 RESID 369 (E): C 177.861 177.861 175.413 2.448 RESID 369 (E): CA 55.596 55.596 57.553 -1.957 RESID 369 (E): CB 31.289 31.289 29.485 1.804 RESID 369 (E): H 8.355 8.355 8.670 -0.315 RESID 370 (L): N 124.406 124.406 120.066 4.340 RESID 370 (L): HA 4.356 4.356 4.558 -0.202 RESID 370 (L): C 176.026 176.026 176.994 -0.968 RESID 370 (L): CA 55.223 55.223 57.016 -1.793 RESID 370 (L): CB 42.061 42.061 43.437 -1.376 RESID 370 (L): H 8.419 8.419 8.491 -0.072 RESID 371 (T): N 114.722 114.722 111.253 3.469 RESID 371 (T): HA 4.306 4.306 4.549 -0.243 RESID 371 (T): C 178.158 178.158 174.947 3.211 RESID 371 (T): CA 61.196 61.196 61.688 -0.492 RESID 371 (T): CB 70.416 70.416 69.206 1.210 RESID 371 (T): H 7.966 7.966 7.817 0.149 RESID 372 (G): N 111.711 111.711 111.203 0.508 RESID 372 (G): C 178.512 178.512 174.967 3.545 RESID 372 (G): CA 46.227 46.227 45.395 0.832 RESID 372 (G): H 8.565 8.565 8.285 0.280 RESID 373 (G): N 108.771 108.771 111.370 -2.599 RESID 373 (G): C 178.999 178.999 175.514 3.485 RESID 373 (G): CA 45.287 45.287 45.321 -0.034 RESID 373 (G): H 8.227 8.227 8.037 0.190 RESID 374 (G): N 108.901 108.901 107.805 1.096 RESID 374 (G): C 179.721 179.721 173.586 6.135 RESID 374 (G): CA 44.987 44.987 44.782 0.205 RESID 374 (G): H 7.876 7.876 7.861 0.015 RESID 375 (T): N 114.505 114.505 113.988 0.517 RESID 375 (T): HA 4.450 4.450 4.486 -0.036 RESID 375 (T): C 178.997 178.997 172.773 6.224 RESID 375 (T): CA 61.900 61.900 61.845 0.055 RESID 375 (T): CB 70.047 70.047 69.471 0.576 RESID 375 (T): H 8.112 8.112 8.044 0.068 RESID 376 (T): N 118.054 118.054 117.506 0.548 RESID 376 (T): HA 4.302 4.302 4.369 -0.067 RESID 376 (T): C 180.403 180.403 173.670 6.733 RESID 376 (T): CA 61.114 61.114 60.802 0.312 RESID 376 (T): CB 70.422 70.422 71.091 -0.669 RESID 376 (T): H 8.259 8.259 7.860 0.399 RESID 377 (F): N 122.009 122.009 123.315 -1.306 RESID 377 (F): HA 4.910 4.910 4.777 0.133 RESID 377 (F): C 177.972 177.972 174.947 3.025 RESID 377 (F): CA 57.227 57.227 57.238 -0.011 RESID 377 (F): CB 40.873 40.873 39.245 1.628 RESID 377 (F): H 8.351 8.351 7.903 0.448 RESID 378 (S): N 117.853 117.853 115.975 1.878 RESID 378 (S): HA 4.493 4.493 4.780 -0.287 RESID 378 (S): C 180.063 180.063 172.758 7.305 RESID 378 (S): CA 57.276 57.276 57.950 -0.674 RESID 378 (S): CB 64.612 64.612 65.928 -1.316 RESID 378 (S): H 8.519 8.519 8.450 0.069 RESID 379 (V): N 120.162 120.162 119.964 0.198 RESID 379 (V): HA 4.441 4.441 4.465 -0.024 RESID 379 (V): C 178.192 178.192 174.147 4.045 RESID 379 (V): CA 61.369 61.369 61.211 0.158 RESID 379 (V): CB 33.944 33.944 34.653 -0.709 RESID 379 (V): H 8.277 8.277 8.438 -0.161 RESID 380 (R): N 126.538 126.538 125.099 1.439 RESID 380 (R): HA 4.430 4.430 4.626 -0.196 RESID 380 (R): C 177.524 177.524 174.522 3.002 RESID 380 (R): CA 54.744 54.744 54.807 -0.063 RESID 380 (R): CB 32.635 32.635 33.151 -0.516 RESID 380 (R): H 8.727 8.727 8.171 0.556 RESID 381 (K): N 126.485 126.485 125.801 0.684 RESID 381 (K): HA 4.613 4.613 4.466 0.147 RESID 381 (K): C 178.050 178.050 175.581 2.469 RESID 381 (K): CA 56.325 56.325 55.204 1.121 RESID 381 (K): CB 33.149 33.149 34.452 -1.303 RESID 381 (K): H 8.636 8.636 8.596 0.040 RESID 382 (T): N 120.767 120.767 119.099 1.668 RESID 382 (T): HA 3.791 3.791 4.345 -0.554 RESID 382 (T): C 181.578 181.578 171.651 9.927 RESID 382 (T): CA 61.703 61.703 61.345 0.358 RESID 382 (T): CB 70.771 70.771 71.495 -0.724 RESID 382 (T): H 8.544 8.544 8.257 0.287 RESID 383 (A): N 126.390 126.390 124.296 2.094 RESID 383 (A): HA 5.358 5.358 4.491 0.867 RESID 383 (A): C 178.931 178.931 174.875 4.056 RESID 383 (A): CA 50.669 50.669 51.871 -1.202 RESID 383 (A): CB 24.682 24.682 22.315 2.367 RESID 383 (A): H 7.981 7.981 8.292 -0.311 RESID 384 (Y): N 116.182 116.182 119.390 -3.208 RESID 384 (Y): HA 5.920 5.920 4.959 0.961 RESID 384 (Y): C 177.384 177.384 176.574 0.810 RESID 384 (Y): CA 56.234 56.234 56.395 -0.161 RESID 384 (Y): CB 43.201 43.201 40.563 2.638 RESID 384 (Y): H 7.899 7.899 7.878 0.021 RESID 385 (C): N 121.146 121.146 120.037 1.109 RESID 385 (C): HA 4.312 4.312 3.961 0.351 RESID 385 (C): C 178.543 178.543 176.156 2.387 RESID 385 (C): CA 58.293 58.293 58.525 -0.232 RESID 385 (C): CB 29.815 29.815 28.787 1.028 RESID 385 (C): H 9.855 9.855 8.529 1.326 RESID 386 (D): N 115.334 115.334 121.176 -5.842 RESID 386 (D): HA 3.946 3.946 4.442 -0.496 RESID 386 (D): C 175.510 175.510 177.716 -2.206 RESID 386 (D): CA 57.118 57.118 56.935 0.183 RESID 386 (D): CB 40.495 40.495 41.316 -0.821 RESID 386 (D): H 7.657 7.657 8.207 -0.550 RESID 387 (V): N 119.872 119.872 113.648 6.224 RESID 387 (V): HA 3.579 3.579 4.107 -0.528 RESID 387 (V): C 176.437 176.437 175.902 0.535 RESID 387 (V): CA 64.272 64.272 62.882 1.390 RESID 387 (V): CB 31.798 31.798 30.557 1.241 RESID 387 (V): H 7.601 7.601 7.724 -0.123 RESID 388 (H): N 119.244 119.244 119.371 -0.127 RESID 388 (H): HA 4.632 4.632 4.525 0.107 RESID 388 (H): C 180.644 180.644 176.385 4.259 RESID 388 (H): CA 56.212 56.212 58.694 -2.482 RESID 388 (H): CB 31.774 31.774 31.477 0.297 RESID 388 (H): H 7.385 7.385 7.596 -0.211 RESID 389 (T): N 117.899 117.899 114.262 3.637 RESID 389 (T): HA 3.733 3.733 4.343 -0.610 RESID 389 (T): C 181.155 181.155 173.977 7.178 RESID 389 (T): CA 61.844 61.844 64.472 -2.628 RESID 389 (T): CB 70.285 70.285 66.907 3.378 RESID 389 (T): H 7.133 7.133 7.719 -0.586 RESID 390 (P): HA 4.192 4.192 4.398 -0.206 RESID 390 (P): CA 61.509 61.509 64.287 -2.778 RESID 390 (P): CB 30.773 30.773 30.022 0.751 RESID 391 (P): HA 4.220 4.220 4.327 -0.107 RESID 391 (P): C 175.949 175.949 177.444 -1.495 RESID 391 (P): CA 63.032 63.032 63.691 -0.659 RESID 391 (P): CB 31.983 31.983 31.435 0.548 RESID 392 (G): N 109.626 109.626 113.431 -3.805 RESID 392 (G): C 179.223 179.223 173.752 5.471 RESID 392 (G): CA 45.359 45.359 44.755 0.604 RESID 392 (G): H 8.367 8.367 8.440 -0.073 RESID 393 (S): N 115.675 115.675 115.694 -0.019 RESID 393 (S): HA 4.354 4.354 4.321 0.033 RESID 393 (S): C 179.569 179.569 173.973 5.596 RESID 393 (S): CA 58.521 58.521 59.281 -0.760 RESID 393 (S): CB 63.913 63.913 63.046 0.867 RESID 393 (S): H 8.022 8.022 8.439 -0.417 N HA C CA CB H RESID 318 (I): 6.648 -0.344 6.209 -1.503 0.590 0.149 RESID 319 (P): ----- -0.537 ----- -0.632 -0.569 ----- RESID 320 (P): ----- -0.819 1.250 1.063 -1.968 ----- RESID 321 (A): 2.292 -0.106 -1.183 1.268 -0.030 0.154 RESID 322 (R): -0.100 -0.142 1.596 0.112 0.477 -0.050 RESID 323 (W): -0.422 -0.198 0.888 2.044 1.938 -0.458 RESID 324 (K): -2.515 -0.392 3.358 -0.158 -0.351 -0.250 RESID 325 (L): -1.429 -0.645 0.837 0.416 -1.933 -0.337 RESID 326 (T): 3.011 -0.594 7.686 0.914 -0.987 -0.207 RESID 327 (C): 3.324 -0.641 -1.133 0.507 3.793 -0.584 RESID 328 (Y): 2.571 -0.004 2.479 -0.566 -0.319 0.215 RESID 329 (L): 5.592 -0.498 -0.771 1.875 1.164 0.607 RESID 330 (C): 0.875 -0.120 4.666 0.910 -0.759 0.599 RESID 331 (K): 0.326 -0.474 2.543 1.126 -3.118 -0.494 RESID 332 (Q): -0.048 0.025 2.539 0.005 3.011 0.343 RESID 333 (K): -1.794 0.015 -1.057 1.240 1.980 0.043 RESID 334 (G): -5.823 ----- 6.775 0.848 ----- 0.142 RESID 335 (V): -4.785 -0.082 0.971 -0.683 0.789 -0.293 RESID 336 (G): 1.660 ----- 6.516 -1.623 ----- -0.366 RESID 337 (A): -2.305 -0.642 -0.725 1.854 -0.902 0.280 RESID 338 (S): 2.136 -0.002 7.763 -0.183 -0.030 0.059 RESID 339 (I): -1.826 -0.336 7.930 0.359 -0.598 -0.427 RESID 340 (Q): -5.756 -0.754 4.411 -0.572 1.052 -0.557 RESID 341 (C): -2.360 -0.840 2.027 2.043 4.418 -0.545 RESID 342 (H): -1.606 -0.260 ----- 0.252 -1.584 0.577 RESID 343 (K): 7.146 -0.030 0.874 -0.316 0.320 0.427 RESID 344 (A): 2.763 0.101 -2.421 -0.131 -0.344 -0.209 RESID 345 (N): -2.029 -0.730 4.953 -1.278 -1.005 -0.209 RESID 346 (C): 2.983 ----- 3.547 ----- ----- -0.460 RESID 347 (Y): ----- -0.022 3.603 -2.875 1.746 -0.204 RESID 348 (T): 6.447 -0.874 9.290 3.021 -2.259 0.683 RESID 349 (A): 3.052 -0.434 1.243 -0.667 1.571 0.012 RESID 350 (F): -4.697 0.601 4.257 -2.591 -1.602 -1.052 RESID 351 (H): -0.795 0.084 -0.615 1.101 1.503 0.853 RESID 352 (V): 2.634 -0.287 -2.477 0.445 -0.181 0.253 RESID 353 (T): -4.428 -0.404 -1.473 -0.211 -0.484 0.199 RESID 354 (C): 1.326 -0.312 -1.251 0.441 3.186 -2.054 RESID 355 (A): 0.618 -0.479 -5.474 -0.260 1.395 0.466 RESID 356 (Q): 0.536 -0.009 -4.829 0.123 -0.553 0.287 RESID 357 (K): 1.936 -0.334 -2.499 1.134 -0.084 -0.267 RESID 358 (A): -1.449 -0.148 -2.347 -0.674 0.307 -0.156 RESID 359 (G): -1.002 ----- 3.995 1.141 ----- -0.772 RESID 360 (L): 2.402 -0.952 0.710 2.442 -3.011 0.213 RESID 361 (Y): 4.025 -0.592 3.586 1.042 -1.072 0.711 RESID 362 (M): 2.630 0.477 4.934 0.518 -0.436 -0.113 RESID 363 (K): 2.012 -0.370 3.907 0.246 -0.667 -0.391 RESID 364 (M): 2.493 -0.008 3.024 -1.293 ----- -0.101 RESID 365 (E): -2.732 ----- ----- ----- ----- -0.842 RESID 366 (P): ----- 0.370 0.638 -0.640 0.116 ----- RESID 367 (V): 5.648 -0.385 3.554 1.049 0.352 0.351 RESID 368 (K): -0.309 -0.379 0.836 0.842 -1.242 -0.130 RESID 369 (E): 6.954 0.153 2.448 -1.957 1.804 -0.315 RESID 370 (L): 4.340 -0.202 -0.968 -1.793 -1.376 -0.072 RESID 371 (T): 3.469 -0.243 3.211 -0.492 1.210 0.149 RESID 372 (G): 0.508 ----- 3.545 0.832 ----- 0.280 RESID 373 (G): -2.599 ----- 3.485 -0.034 ----- 0.190 RESID 374 (G): 1.096 ----- 6.135 0.205 ----- 0.015 RESID 375 (T): 0.517 -0.036 6.224 0.055 0.576 0.068 RESID 376 (T): 0.548 -0.067 6.733 0.312 -0.669 0.399 RESID 377 (F): -1.306 0.133 3.025 -0.011 1.628 0.448 RESID 378 (S): 1.878 -0.287 7.305 -0.674 -1.316 0.069 RESID 379 (V): 0.198 -0.024 4.045 0.158 -0.709 -0.161 RESID 380 (R): 1.439 -0.196 3.002 -0.063 -0.516 0.556 RESID 381 (K): 0.684 0.147 2.469 1.121 -1.303 0.040 RESID 382 (T): 1.668 -0.554 9.927 0.358 -0.724 0.287 RESID 383 (A): 2.094 0.867 4.056 -1.202 2.367 -0.311 RESID 384 (Y): -3.208 0.961 0.810 -0.161 2.638 0.021 RESID 385 (C): 1.109 0.351 2.387 -0.232 1.028 1.326 RESID 386 (D): -5.842 -0.496 -2.206 0.183 -0.821 -0.550 RESID 387 (V): 6.224 -0.528 0.535 1.390 1.241 -0.123 RESID 388 (H): -0.127 0.107 4.259 -2.482 0.297 -0.211 RESID 389 (T): 3.637 -0.610 7.178 -2.628 3.378 -0.586 RESID 390 (P): ----- -0.206 ----- -2.778 0.751 ----- RESID 391 (P): ----- -0.107 -1.495 -0.659 0.548 ----- RESID 392 (G): -3.805 ----- 5.471 0.604 ----- -0.073 RESID 393 (S): -0.019 0.033 5.596 -0.760 0.867 -0.417 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 71 Average Difference: -0.631 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 82 Average Difference: 0.193 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 4.171 ppm Count: 73 Average Difference: -2.568 +/- 3.309 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 75 Average Difference: -0.030 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 67 Average Difference: -0.209 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 72 Average Difference: 0.045 +/- 0.488 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.111 -0.010 RESID 317 (N): HA 4.501 4.501 5.105 -0.604 RESID 317 (N): C 179.015 179.015 174.431 4.584 RESID 317 (N): CA 53.191 53.191 53.953 -0.762 RESID 317 (N): CB 38.650 38.650 39.798 -1.148 RESID 317 (N): H 8.415 8.415 8.661 -0.246 RESID 318 (I): N 122.869 122.869 119.421 3.448 RESID 318 (I): HA 4.250 4.250 4.713 -0.464 RESID 318 (I): C 179.506 179.506 173.968 5.538 RESID 318 (I): CA 58.332 58.332 59.566 -1.234 RESID 318 (I): CB 38.713 38.713 40.440 -1.727 RESID 318 (I): H 7.924 7.924 8.002 -0.078 RESID 319 (P): HA 4.359 4.359 4.450 -0.091 RESID 319 (P): CA 61.487 61.487 63.909 -2.422 RESID 319 (P): CB 30.960 30.960 30.417 0.543 RESID 320 (P): HA 3.968 3.968 4.493 -0.525 RESID 320 (P): C 176.730 176.730 175.641 1.089 RESID 320 (P): CA 62.874 62.874 62.312 0.562 RESID 320 (P): CB 31.948 31.948 32.462 -0.514 RESID 321 (A): N 123.469 123.469 123.672 -0.203 RESID 321 (A): HA 3.952 3.952 4.759 -0.807 RESID 321 (A): C 175.208 175.208 177.299 -2.091 RESID 321 (A): CA 52.876 52.876 52.386 0.490 RESID 321 (A): CB 18.896 18.896 19.497 -0.601 RESID 321 (A): H 8.108 8.108 8.118 -0.010 RESID 322 (R): N 118.725 118.725 120.179 -1.454 RESID 322 (R): HA 3.943 3.943 4.351 -0.408 RESID 322 (R): C 176.870 176.870 176.848 0.022 RESID 322 (R): CA 56.737 56.737 57.917 -1.180 RESID 322 (R): CB 30.230 30.230 30.659 -0.429 RESID 322 (R): H 8.077 8.077 8.227 -0.150 RESID 323 (W): N 120.113 120.113 119.888 0.225 RESID 323 (W): HA 4.471 4.471 4.624 -0.153 RESID 323 (W): C 177.322 177.322 175.364 1.958 RESID 323 (W): CA 57.143 57.143 54.495 2.648 RESID 323 (W): CB 29.192 29.192 26.776 2.416 RESID 323 (W): H 7.634 7.634 8.239 -0.605 RESID 324 (K): N 121.400 121.400 122.431 -1.031 RESID 324 (K): HA 3.951 3.951 4.266 -0.315 RESID 324 (K): C 179.457 179.457 175.455 4.002 RESID 324 (K): CA 56.502 56.502 55.849 0.653 RESID 324 (K): CB 32.867 32.867 32.615 0.252 RESID 324 (K): H 7.735 7.735 7.953 -0.218 RESID 325 (L): N 121.064 121.064 118.930 2.134 RESID 325 (L): HA 4.141 4.141 4.032 0.109 RESID 325 (L): C 176.781 176.781 174.882 1.899 RESID 325 (L): CA 54.574 54.574 55.125 -0.551 RESID 325 (L): CB 42.252 42.252 41.532 0.720 RESID 325 (L): H 7.708 7.708 7.714 -0.006 RESID 326 (T): N 117.252 117.252 113.910 3.342 RESID 326 (T): HA 3.935 3.935 4.561 -0.626 RESID 326 (T): C 180.854 180.854 173.152 7.702 RESID 326 (T): CA 61.977 61.977 61.079 0.898 RESID 326 (T): CB 70.166 70.166 70.770 -0.604 RESID 326 (T): H 7.915 7.915 7.942 -0.027 RESID 327 (C): N 127.254 127.254 125.564 1.690 RESID 327 (C): HA 4.324 4.324 5.018 -0.694 RESID 327 (C): C 175.898 175.898 176.854 -0.956 RESID 327 (C): CA 57.928 57.928 57.391 0.537 RESID 327 (C): CB 31.298 31.298 27.364 3.934 RESID 327 (C): H 8.055 8.055 8.729 -0.674 RESID 328 (Y): N 129.752 129.752 127.276 2.476 RESID 328 (Y): HA 4.488 4.488 4.403 0.085 RESID 328 (Y): C 178.625 178.625 176.224 2.401 RESID 328 (Y): CA 58.951 58.951 59.785 -0.834 RESID 328 (Y): CB 37.712 37.712 37.883 -0.171 RESID 328 (Y): H 9.082 9.082 8.727 0.355 RESID 329 (L): N 124.057 124.057 119.277 4.780 RESID 329 (L): HA 3.749 3.749 4.393 -0.644 RESID 329 (L): C 176.268 176.268 176.811 -0.543 RESID 329 (L): CA 56.514 56.514 54.525 1.989 RESID 329 (L): CB 42.975 42.975 42.097 0.878 RESID 329 (L): H 8.140 8.140 7.462 0.678 RESID 330 (C): N 117.734 117.734 117.099 0.635 RESID 330 (C): HA 4.741 4.741 4.790 -0.049 RESID 330 (C): C 177.769 177.769 172.998 4.771 RESID 330 (C): CA 58.459 58.459 57.718 0.741 RESID 330 (C): CB 30.918 30.918 31.401 -0.483 RESID 330 (C): H 7.971 7.971 7.409 0.562 RESID 331 (K): N 118.437 118.437 120.550 -2.113 RESID 331 (K): HA 3.980 3.980 4.464 -0.484 RESID 331 (K): C 178.178 178.178 175.243 2.935 RESID 331 (K): CA 57.520 57.520 56.453 1.067 RESID 331 (K): CB 29.278 29.278 32.708 -3.430 RESID 331 (K): H 7.842 7.842 8.435 -0.593 RESID 332 (Q): N 118.445 118.445 118.199 0.246 RESID 332 (Q): HA 4.574 4.574 4.572 0.002 RESID 332 (Q): C 177.619 177.619 175.214 2.405 RESID 332 (Q): CA 54.362 54.362 54.965 -0.603 RESID 332 (Q): CB 31.843 31.843 29.983 1.860 RESID 332 (Q): H 8.306 8.306 7.957 0.349 RESID 333 (K): N 122.851 122.851 126.808 -3.957 RESID 333 (K): HA 4.222 4.222 4.446 -0.224 RESID 333 (K): C 175.456 175.456 175.791 -0.335 RESID 333 (K): CA 57.729 57.729 55.832 1.897 RESID 333 (K): CB 32.925 32.925 31.604 1.321 RESID 333 (K): H 8.545 8.545 8.820 -0.275 RESID 334 (G): N 107.216 107.216 110.900 -3.684 RESID 334 (G): C 180.017 180.017 173.611 6.406 RESID 334 (G): CA 45.559 45.559 45.404 0.155 RESID 334 (G): H 8.348 8.348 8.067 0.281 RESID 335 (V): N 117.437 117.437 118.831 -1.394 RESID 335 (V): HA 4.133 4.133 4.389 -0.256 RESID 335 (V): C 177.439 177.439 175.399 2.040 RESID 335 (V): CA 61.502 61.502 61.980 -0.478 RESID 335 (V): CB 33.563 33.563 31.952 1.611 RESID 335 (V): H 7.867 7.867 8.092 -0.225 RESID 336 (G): N 110.723 110.723 110.992 -0.269 RESID 336 (G): C 180.088 180.088 173.879 6.209 RESID 336 (G): CA 44.344 44.344 45.983 -1.639 RESID 336 (G): H 8.186 8.186 8.705 -0.519 RESID 337 (A): N 122.643 122.643 123.184 -0.541 RESID 337 (A): HA 4.193 4.193 4.806 -0.613 RESID 337 (A): C 175.274 175.274 175.439 -0.165 RESID 337 (A): CA 52.904 52.904 51.329 1.575 RESID 337 (A): CB 19.677 19.677 20.918 -1.241 RESID 337 (A): H 8.269 8.269 7.953 0.316 RESID 338 (S): N 117.644 117.644 115.648 1.996 RESID 338 (S): HA 4.775 4.775 4.912 -0.137 RESID 338 (S): C 180.923 180.923 173.130 7.793 RESID 338 (S): CA 57.406 57.406 57.654 -0.248 RESID 338 (S): CB 65.388 65.388 65.559 -0.171 RESID 338 (S): H 8.415 8.415 8.345 0.070 RESID 339 (I): N 121.240 121.240 123.361 -2.121 RESID 339 (I): HA 4.123 4.123 4.488 -0.365 RESID 339 (I): C 181.302 181.302 173.400 7.902 RESID 339 (I): CA 59.768 59.768 59.510 0.258 RESID 339 (I): CB 41.252 41.252 41.727 -0.475 RESID 339 (I): H 8.522 8.522 8.943 -0.421 RESID 340 (Q): N 120.384 120.384 126.485 -6.101 RESID 340 (Q): HA 4.335 4.335 4.915 -0.580 RESID 340 (Q): C 179.377 179.377 175.177 4.200 RESID 340 (Q): CA 53.739 53.739 54.390 -0.651 RESID 340 (Q): CB 32.179 32.179 30.912 1.268 RESID 340 (Q): H 7.720 7.720 8.293 -0.573 RESID 341 (C): N 125.463 125.463 127.725 -2.262 RESID 341 (C): HA 4.036 4.036 4.382 -0.346 RESID 341 (C): C 178.269 178.269 176.132 2.137 RESID 341 (C): CA 60.992 60.992 59.471 1.521 RESID 341 (C): CB 32.346 32.346 27.756 4.590 RESID 341 (C): H 8.292 8.292 9.028 -0.736 RESID 342 (H): N 126.611 126.611 128.317 -1.706 RESID 342 (H): HA 4.128 4.128 4.248 -0.120 RESID 342 (H): CA 57.556 57.556 57.743 -0.187 RESID 342 (H): CB 29.945 29.945 30.914 -0.969 RESID 342 (H): H 8.722 8.722 8.588 0.134 RESID 343 (K): N 124.049 124.049 117.441 6.608 RESID 343 (K): HA 3.940 3.940 3.852 0.088 RESID 343 (K): C 176.701 176.701 176.434 0.267 RESID 343 (K): CA 56.155 56.155 56.376 -0.221 RESID 343 (K): CB 33.033 33.033 32.143 0.890 RESID 343 (K): H 8.567 8.567 8.110 0.457 RESID 344 (A): N 130.751 130.751 128.390 2.361 RESID 344 (A): HA 3.733 3.733 3.096 0.637 RESID 344 (A): C 175.302 175.302 177.729 -2.427 RESID 344 (A): CA 53.917 53.917 53.852 0.065 RESID 344 (A): CB 18.206 18.206 18.416 -0.210 RESID 344 (A): H 8.363 8.363 8.452 -0.089 RESID 345 (N): N 114.094 114.094 115.716 -1.622 RESID 345 (N): HA 3.885 3.885 4.598 -0.713 RESID 345 (N): C 181.195 181.195 176.328 4.867 RESID 345 (N): CA 53.606 53.606 54.955 -1.349 RESID 345 (N): CB 37.443 37.443 38.767 -1.324 RESID 345 (N): H 8.292 8.292 8.443 -0.151 RESID 346 (C): N 121.417 121.417 118.128 3.289 RESID 346 (C): C 178.723 178.723 175.257 3.466 RESID 346 (C): H 7.283 7.283 7.660 -0.377 RESID 347 (Y): HA 4.212 4.212 4.253 -0.041 RESID 347 (Y): C 178.156 178.156 174.392 3.764 RESID 347 (Y): CA 56.478 56.478 58.880 -2.402 RESID 347 (Y): CB 37.446 37.446 35.967 1.479 RESID 347 (Y): H 7.923 7.923 8.077 -0.154 RESID 348 (T): N 122.674 122.674 117.980 4.694 RESID 348 (T): HA 3.806 3.806 4.695 -0.889 RESID 348 (T): C 182.343 182.343 173.737 8.606 RESID 348 (T): CA 64.932 64.932 62.197 2.735 RESID 348 (T): CB 68.772 68.772 69.417 -0.645 RESID 348 (T): H 8.421 8.421 7.874 0.547 RESID 349 (A): N 130.177 130.177 131.103 -0.926 RESID 349 (A): HA 4.967 4.967 5.255 -0.288 RESID 349 (A): C 176.955 176.955 176.154 0.801 RESID 349 (A): CA 49.997 49.997 50.858 -0.861 RESID 349 (A): CB 23.467 23.467 20.598 2.869 RESID 349 (A): H 8.856 8.856 9.016 -0.160 RESID 350 (F): N 113.053 113.053 119.052 -5.999 RESID 350 (F): HA 5.525 5.525 4.747 0.778 RESID 350 (F): C 177.894 177.894 173.709 4.185 RESID 350 (F): CA 53.625 53.625 56.222 -2.597 RESID 350 (F): CB 39.459 39.459 41.102 -1.643 RESID 350 (F): H 7.912 7.912 8.829 -0.917 RESID 351 (H): N 118.497 118.497 119.784 -1.287 RESID 351 (H): HA 4.892 4.892 4.763 0.129 RESID 351 (H): C 176.371 176.371 177.075 -0.704 RESID 351 (H): CA 58.019 58.019 56.970 1.049 RESID 351 (H): CB 31.716 31.716 29.962 1.754 RESID 351 (H): H 9.335 9.335 8.377 0.958 RESID 352 (V): N 124.407 124.407 122.180 2.227 RESID 352 (V): HA 3.476 3.476 3.776 -0.300 RESID 352 (V): C 175.305 175.305 177.782 -2.477 RESID 352 (V): CA 67.359 67.359 66.618 0.742 RESID 352 (V): CB 31.627 31.627 31.603 0.024 RESID 352 (V): H 8.654 8.654 8.357 0.297 RESID 353 (T): N 111.166 111.166 114.930 -3.764 RESID 353 (T): HA 3.997 3.997 4.054 -0.057 RESID 353 (T): C 175.010 175.010 175.908 -0.898 RESID 353 (T): CA 65.008 65.008 65.617 -0.609 RESID 353 (T): CB 67.830 67.830 68.516 -0.687 RESID 353 (T): H 8.370 8.370 8.354 0.016 RESID 354 (C): N 120.975 120.975 119.731 1.244 RESID 354 (C): HA 3.762 3.762 4.299 -0.537 RESID 354 (C): C 175.912 175.912 177.054 -1.142 RESID 354 (C): CA 63.372 63.372 62.361 1.011 RESID 354 (C): CB 29.076 29.076 26.002 3.074 RESID 354 (C): H 6.668 6.668 8.591 -1.923 RESID 355 (A): N 123.247 123.247 123.371 -0.124 RESID 355 (A): HA 3.511 3.511 4.073 -0.562 RESID 355 (A): C 174.031 174.031 179.447 -5.416 RESID 355 (A): CA 55.045 55.045 55.148 -0.103 RESID 355 (A): CB 19.962 19.962 18.728 1.234 RESID 355 (A): H 8.481 8.481 7.926 0.555 RESID 356 (Q): N 118.150 118.150 117.680 0.470 RESID 356 (Q): HA 4.003 4.003 4.000 0.003 RESID 356 (Q): C 173.755 173.755 178.689 -4.934 RESID 356 (Q): CA 58.728 58.728 58.859 -0.131 RESID 356 (Q): CB 28.196 28.196 28.739 -0.543 RESID 356 (Q): H 8.055 8.055 7.846 0.209 RESID 357 (K): N 120.248 120.248 118.192 2.056 RESID 357 (K): HA 3.866 3.866 4.191 -0.325 RESID 357 (K): C 175.624 175.624 178.256 -2.632 RESID 357 (K): CA 58.989 58.989 57.782 1.207 RESID 357 (K): CB 32.377 32.377 32.806 -0.429 RESID 357 (K): H 7.628 7.628 8.034 -0.406 RESID 358 (A): N 118.343 118.343 120.270 -1.927 RESID 358 (A): HA 4.138 4.138 4.220 -0.082 RESID 358 (A): C 176.132 176.132 178.036 -1.904 RESID 358 (A): CA 52.263 52.263 53.289 -1.026 RESID 358 (A): CB 19.690 19.690 19.642 0.048 RESID 358 (A): H 7.558 7.558 7.626 -0.068 RESID 359 (G): N 107.058 107.058 106.681 0.377 RESID 359 (G): C 178.221 178.221 173.886 4.335 RESID 359 (G): CA 46.323 46.323 45.043 1.280 RESID 359 (G): H 7.481 7.481 8.024 -0.543 RESID 360 (L): N 118.335 118.335 117.655 0.680 RESID 360 (L): HA 4.002 4.002 4.822 -0.820 RESID 360 (L): C 176.917 176.917 176.424 0.493 RESID 360 (L): CA 54.926 54.926 52.995 1.931 RESID 360 (L): CB 39.949 39.949 43.451 -3.502 RESID 360 (L): H 7.502 7.502 7.265 0.237 RESID 361 (Y): N 124.191 124.191 121.639 2.552 RESID 361 (Y): HA 4.024 4.024 4.485 -0.461 RESID 361 (Y): C 178.584 178.584 174.777 3.807 RESID 361 (Y): CA 59.385 59.385 59.097 0.288 RESID 361 (Y): CB 39.068 39.068 39.795 -0.728 RESID 361 (Y): H 9.307 9.307 8.361 0.946 RESID 362 (M): N 127.473 127.473 127.234 0.239 RESID 362 (M): HA 4.953 4.953 4.893 0.060 RESID 362 (M): C 179.342 179.342 174.391 4.951 RESID 362 (M): CA 54.918 54.918 54.117 0.801 RESID 362 (M): CB 35.857 35.857 36.259 -0.402 RESID 362 (M): H 7.575 7.575 7.783 -0.208 RESID 363 (K): N 124.429 124.429 125.491 -1.062 RESID 363 (K): HA 4.339 4.339 4.500 -0.161 RESID 363 (K): C 178.541 178.541 175.055 3.486 RESID 363 (K): CA 54.939 54.939 55.989 -1.050 RESID 363 (K): CB 35.977 35.977 34.389 1.588 RESID 363 (K): H 8.575 8.575 8.962 -0.387 RESID 364 (M): N 123.350 123.350 124.410 -1.060 RESID 364 (M): HA 4.801 4.801 4.805 -0.004 RESID 364 (M): C 178.016 178.016 174.967 3.049 RESID 364 (M): CA 54.111 54.111 55.233 -1.122 RESID 364 (M): H 8.484 8.484 8.685 -0.201 RESID 365 (E): N 121.319 121.319 123.174 -1.855 RESID 365 (E): H 8.193 8.193 9.146 -0.953 RESID 366 (P): HA 4.665 4.665 4.286 0.379 RESID 366 (P): C 176.742 176.742 175.919 0.823 RESID 366 (P): CA 62.524 62.524 62.569 -0.045 RESID 366 (P): CB 32.125 32.125 32.357 -0.232 RESID 367 (V): N 122.754 122.754 116.901 5.853 RESID 367 (V): HA 4.105 4.105 4.487 -0.382 RESID 367 (V): C 178.435 178.435 174.287 4.148 RESID 367 (V): CA 61.529 61.529 59.728 1.801 RESID 367 (V): CB 34.057 34.057 35.162 -1.105 RESID 367 (V): H 8.509 8.509 8.189 0.320 RESID 368 (K): N 126.381 126.381 122.652 3.729 RESID 368 (K): HA 4.180 4.180 4.769 -0.589 RESID 368 (K): C 177.499 177.499 175.413 2.086 RESID 368 (K): CA 56.047 56.047 55.270 0.777 RESID 368 (K): CB 33.313 33.313 31.946 1.367 RESID 368 (K): H 8.379 8.379 8.478 -0.099 RESID 369 (E): N 123.927 123.927 119.567 4.360 RESID 369 (E): HA 4.246 4.246 4.512 -0.266 RESID 369 (E): C 177.861 177.861 174.480 3.381 RESID 369 (E): CA 55.596 55.596 55.822 -0.226 RESID 369 (E): CB 31.289 31.289 31.336 -0.047 RESID 369 (E): H 8.355 8.355 7.827 0.528 RESID 370 (L): N 124.406 124.406 119.430 4.976 RESID 370 (L): HA 4.356 4.356 4.696 -0.340 RESID 370 (L): C 176.026 176.026 176.807 -0.781 RESID 370 (L): CA 55.223 55.223 56.587 -1.364 RESID 370 (L): CB 42.061 42.061 43.774 -1.713 RESID 370 (L): H 8.419 8.419 8.343 0.076 RESID 371 (T): N 114.722 114.722 109.992 4.730 RESID 371 (T): HA 4.306 4.306 4.371 -0.065 RESID 371 (T): C 178.158 178.158 173.904 4.254 RESID 371 (T): CA 61.196 61.196 62.672 -1.476 RESID 371 (T): CB 70.416 70.416 69.362 1.054 RESID 371 (T): H 7.966 7.966 7.697 0.269 RESID 372 (G): N 111.711 111.711 108.201 3.510 RESID 372 (G): C 178.512 178.512 174.094 4.418 RESID 372 (G): CA 46.227 46.227 45.181 1.046 RESID 372 (G): H 8.565 8.565 8.506 0.059 RESID 373 (G): N 108.771 108.771 107.584 1.187 RESID 373 (G): C 178.999 178.999 174.934 4.065 RESID 373 (G): CA 45.287 45.287 45.493 -0.206 RESID 373 (G): H 8.227 8.227 9.083 -0.856 RESID 374 (G): N 108.901 108.901 110.872 -1.971 RESID 374 (G): C 179.721 179.721 173.824 5.897 RESID 374 (G): CA 44.987 44.987 45.367 -0.380 RESID 374 (G): H 7.876 7.876 8.278 -0.402 RESID 375 (T): N 114.505 114.505 112.088 2.417 RESID 375 (T): HA 4.450 4.450 4.086 0.364 RESID 375 (T): C 178.997 178.997 173.263 5.734 RESID 375 (T): CA 61.900 61.900 62.497 -0.597 RESID 375 (T): CB 70.047 70.047 68.586 1.461 RESID 375 (T): H 8.112 8.112 7.857 0.255 RESID 376 (T): N 118.054 118.054 115.776 2.278 RESID 376 (T): HA 4.302 4.302 4.453 -0.151 RESID 376 (T): C 180.403 180.403 172.389 8.014 RESID 376 (T): CA 61.114 61.114 59.756 1.358 RESID 376 (T): CB 70.422 70.422 70.029 0.393 RESID 376 (T): H 8.259 8.259 7.711 0.548 RESID 377 (F): N 122.009 122.009 120.666 1.343 RESID 377 (F): HA 4.910 4.910 4.800 0.110 RESID 377 (F): C 177.972 177.972 174.241 3.731 RESID 377 (F): CA 57.227 57.227 57.194 0.033 RESID 377 (F): CB 40.873 40.873 40.829 0.044 RESID 377 (F): H 8.351 8.351 8.452 -0.101 RESID 378 (S): N 117.853 117.853 121.959 -4.106 RESID 378 (S): HA 4.493 4.493 4.781 -0.288 RESID 378 (S): C 180.063 180.063 172.048 8.015 RESID 378 (S): CA 57.276 57.276 56.966 0.310 RESID 378 (S): CB 64.612 64.612 66.153 -1.541 RESID 378 (S): H 8.519 8.519 8.164 0.355 RESID 379 (V): N 120.162 120.162 119.443 0.719 RESID 379 (V): HA 4.441 4.441 4.053 0.388 RESID 379 (V): C 178.192 178.192 174.094 4.098 RESID 379 (V): CA 61.369 61.369 61.652 -0.283 RESID 379 (V): CB 33.944 33.944 35.197 -1.253 RESID 379 (V): H 8.277 8.277 8.212 0.065 RESID 380 (R): N 126.538 126.538 126.231 0.307 RESID 380 (R): HA 4.430 4.430 4.646 -0.216 RESID 380 (R): C 177.524 177.524 174.394 3.130 RESID 380 (R): CA 54.744 54.744 54.886 -0.142 RESID 380 (R): CB 32.635 32.635 32.031 0.604 RESID 380 (R): H 8.727 8.727 8.269 0.458 RESID 381 (K): N 126.485 126.485 127.073 -0.588 RESID 381 (K): HA 4.613 4.613 5.163 -0.550 RESID 381 (K): C 178.050 178.050 175.592 2.458 RESID 381 (K): CA 56.325 56.325 55.004 1.321 RESID 381 (K): CB 33.149 33.149 35.765 -2.616 RESID 381 (K): H 8.636 8.636 8.658 -0.022 RESID 382 (T): N 120.767 120.767 118.706 2.061 RESID 382 (T): HA 3.791 3.791 4.465 -0.674 RESID 382 (T): C 181.578 181.578 171.854 9.724 RESID 382 (T): CA 61.703 61.703 60.900 0.803 RESID 382 (T): CB 70.771 70.771 71.405 -0.634 RESID 382 (T): H 8.544 8.544 8.881 -0.337 RESID 383 (A): N 126.390 126.390 123.685 2.705 RESID 383 (A): HA 5.358 5.358 5.062 0.296 RESID 383 (A): C 178.931 178.931 174.929 4.002 RESID 383 (A): CA 50.669 50.669 51.144 -0.475 RESID 383 (A): CB 24.682 24.682 22.491 2.191 RESID 383 (A): H 7.981 7.981 8.050 -0.069 RESID 384 (Y): N 116.182 116.182 117.429 -1.247 RESID 384 (Y): HA 5.920 5.920 5.038 0.882 RESID 384 (Y): C 177.384 177.384 175.766 1.618 RESID 384 (Y): CA 56.234 56.234 56.931 -0.697 RESID 384 (Y): CB 43.201 43.201 42.518 0.683 RESID 384 (Y): H 7.899 7.899 8.013 -0.114 RESID 385 (C): N 121.146 121.146 117.940 3.206 RESID 385 (C): HA 4.312 4.312 4.230 0.082 RESID 385 (C): C 178.543 178.543 176.008 2.535 RESID 385 (C): CA 58.293 58.293 57.962 0.331 RESID 385 (C): CB 29.815 29.815 29.664 0.151 RESID 385 (C): H 9.855 9.855 8.669 1.186 RESID 386 (D): N 115.334 115.334 121.191 -5.857 RESID 386 (D): HA 3.946 3.946 4.579 -0.633 RESID 386 (D): C 175.510 175.510 176.977 -1.467 RESID 386 (D): CA 57.118 57.118 55.953 1.165 RESID 386 (D): CB 40.495 40.495 41.236 -0.741 RESID 386 (D): H 7.657 7.657 8.259 -0.602 RESID 387 (V): N 119.872 119.872 111.959 7.913 RESID 387 (V): HA 3.579 3.579 4.243 -0.664 RESID 387 (V): C 176.437 176.437 175.704 0.733 RESID 387 (V): CA 64.272 64.272 62.563 1.709 RESID 387 (V): CB 31.798 31.798 31.093 0.705 RESID 387 (V): H 7.601 7.601 7.432 0.169 RESID 388 (H): N 119.244 119.244 118.673 0.571 RESID 388 (H): HA 4.632 4.632 4.508 0.124 RESID 388 (H): C 180.644 180.644 176.394 4.250 RESID 388 (H): CA 56.212 56.212 58.827 -2.615 RESID 388 (H): CB 31.774 31.774 31.966 -0.192 RESID 388 (H): H 7.385 7.385 7.607 -0.222 RESID 389 (T): N 117.899 117.899 114.923 2.976 RESID 389 (T): HA 3.733 3.733 4.442 -0.709 RESID 389 (T): C 181.155 181.155 173.788 7.367 RESID 389 (T): CA 61.844 61.844 64.487 -2.643 RESID 389 (T): CB 70.285 70.285 68.316 1.969 RESID 389 (T): H 7.133 7.133 8.224 -1.091 RESID 390 (P): HA 4.192 4.192 4.404 -0.212 RESID 390 (P): CA 61.509 61.509 63.904 -2.395 RESID 390 (P): CB 30.773 30.773 30.491 0.282 RESID 391 (P): HA 4.220 4.220 4.413 -0.193 RESID 391 (P): C 175.949 175.949 176.402 -0.453 RESID 391 (P): CA 63.032 63.032 62.852 0.180 RESID 391 (P): CB 31.983 31.983 31.985 -0.003 RESID 392 (G): N 109.626 109.626 109.927 -0.301 RESID 392 (G): C 179.223 179.223 173.937 5.286 RESID 392 (G): CA 45.359 45.359 44.986 0.373 RESID 392 (G): H 8.367 8.367 8.184 0.183 RESID 393 (S): N 115.675 115.675 118.357 -2.682 RESID 393 (S): HA 4.354 4.354 4.477 -0.123 RESID 393 (S): C 179.569 179.569 174.618 4.951 RESID 393 (S): CA 58.521 58.521 59.537 -1.016 RESID 393 (S): CB 63.913 63.913 63.573 0.340 RESID 393 (S): H 8.022 8.022 8.425 -0.403 N HA C CA CB H RESID 318 (I): 3.448 -0.464 5.538 -1.234 -1.727 -0.078 RESID 319 (P): ----- -0.091 ----- -2.422 0.543 ----- RESID 320 (P): ----- -0.525 1.089 0.562 -0.514 ----- RESID 321 (A): -0.203 -0.807 -2.091 0.490 -0.601 -0.010 RESID 322 (R): -1.454 -0.408 0.022 -1.180 -0.429 -0.150 RESID 323 (W): 0.225 -0.153 1.958 2.648 2.416 -0.605 RESID 324 (K): -1.031 -0.315 4.002 0.653 0.252 -0.218 RESID 325 (L): 2.134 0.109 1.899 -0.551 0.720 -0.006 RESID 326 (T): 3.342 -0.626 7.702 0.898 -0.604 -0.027 RESID 327 (C): 1.690 -0.694 -0.956 0.537 3.934 -0.674 RESID 328 (Y): 2.476 0.085 2.401 -0.834 -0.171 0.355 RESID 329 (L): 4.780 -0.644 -0.543 1.989 0.878 0.678 RESID 330 (C): 0.635 -0.049 4.771 0.741 -0.483 0.562 RESID 331 (K): -2.113 -0.484 2.935 1.067 -3.430 -0.593 RESID 332 (Q): 0.246 0.002 2.405 -0.603 1.860 0.349 RESID 333 (K): -3.957 -0.224 -0.335 1.897 1.321 -0.275 RESID 334 (G): -3.684 ----- 6.406 0.155 ----- 0.281 RESID 335 (V): -1.394 -0.256 2.040 -0.478 1.611 -0.225 RESID 336 (G): -0.269 ----- 6.209 -1.639 ----- -0.519 RESID 337 (A): -0.541 -0.613 -0.165 1.575 -1.241 0.316 RESID 338 (S): 1.996 -0.137 7.793 -0.248 -0.171 0.070 RESID 339 (I): -2.121 -0.365 7.902 0.258 -0.475 -0.421 RESID 340 (Q): -6.101 -0.580 4.200 -0.651 1.268 -0.573 RESID 341 (C): -2.262 -0.346 2.137 1.521 4.590 -0.736 RESID 342 (H): -1.706 -0.120 ----- -0.187 -0.969 0.134 RESID 343 (K): 6.608 0.088 0.267 -0.221 0.890 0.457 RESID 344 (A): 2.361 0.637 -2.427 0.065 -0.210 -0.089 RESID 345 (N): -1.622 -0.713 4.867 -1.349 -1.324 -0.151 RESID 346 (C): 3.289 ----- 3.466 ----- ----- -0.377 RESID 347 (Y): ----- -0.041 3.764 -2.402 1.479 -0.154 RESID 348 (T): 4.694 -0.889 8.606 2.735 -0.645 0.547 RESID 349 (A): -0.926 -0.288 0.801 -0.861 2.869 -0.160 RESID 350 (F): -5.999 0.778 4.185 -2.597 -1.643 -0.917 RESID 351 (H): -1.287 0.129 -0.704 1.049 1.754 0.958 RESID 352 (V): 2.227 -0.300 -2.477 0.742 0.024 0.297 RESID 353 (T): -3.764 -0.057 -0.898 -0.609 -0.687 0.016 RESID 354 (C): 1.244 -0.537 -1.142 1.011 3.074 -1.923 RESID 355 (A): -0.124 -0.562 -5.416 -0.103 1.234 0.555 RESID 356 (Q): 0.470 0.003 -4.934 -0.131 -0.543 0.209 RESID 357 (K): 2.056 -0.325 -2.632 1.207 -0.429 -0.406 RESID 358 (A): -1.927 -0.082 -1.904 -1.026 0.048 -0.068 RESID 359 (G): 0.377 ----- 4.335 1.280 ----- -0.543 RESID 360 (L): 0.680 -0.820 0.493 1.931 -3.502 0.237 RESID 361 (Y): 2.552 -0.461 3.807 0.288 -0.728 0.946 RESID 362 (M): 0.239 0.060 4.951 0.801 -0.402 -0.208 RESID 363 (K): -1.062 -0.161 3.486 -1.050 1.588 -0.387 RESID 364 (M): -1.060 -0.004 3.049 -1.122 ----- -0.201 RESID 365 (E): -1.855 ----- ----- ----- ----- -0.953 RESID 366 (P): ----- 0.379 0.823 -0.045 -0.232 ----- RESID 367 (V): 5.853 -0.382 4.148 1.801 -1.105 0.320 RESID 368 (K): 3.729 -0.589 2.086 0.777 1.367 -0.099 RESID 369 (E): 4.360 -0.266 3.381 -0.226 -0.047 0.528 RESID 370 (L): 4.976 -0.340 -0.781 -1.364 -1.713 0.076 RESID 371 (T): 4.730 -0.065 4.254 -1.476 1.054 0.269 RESID 372 (G): 3.510 ----- 4.418 1.046 ----- 0.059 RESID 373 (G): 1.187 ----- 4.065 -0.206 ----- -0.856 RESID 374 (G): -1.971 ----- 5.897 -0.380 ----- -0.402 RESID 375 (T): 2.417 0.364 5.734 -0.597 1.461 0.255 RESID 376 (T): 2.278 -0.151 8.014 1.358 0.393 0.548 RESID 377 (F): 1.343 0.110 3.731 0.033 0.044 -0.101 RESID 378 (S): -4.106 -0.288 8.015 0.310 -1.541 0.355 RESID 379 (V): 0.719 0.388 4.098 -0.283 -1.253 0.065 RESID 380 (R): 0.307 -0.216 3.130 -0.142 0.604 0.458 RESID 381 (K): -0.588 -0.550 2.458 1.321 -2.616 -0.022 RESID 382 (T): 2.061 -0.674 9.724 0.803 -0.634 -0.337 RESID 383 (A): 2.705 0.296 4.002 -0.475 2.191 -0.069 RESID 384 (Y): -1.247 0.882 1.618 -0.697 0.683 -0.114 RESID 385 (C): 3.206 0.082 2.535 0.331 0.151 1.186 RESID 386 (D): -5.857 -0.633 -1.467 1.165 -0.741 -0.602 RESID 387 (V): 7.913 -0.664 0.733 1.709 0.705 0.169 RESID 388 (H): 0.571 0.124 4.250 -2.615 -0.192 -0.222 RESID 389 (T): 2.976 -0.709 7.367 -2.643 1.969 -1.091 RESID 390 (P): ----- -0.212 ----- -2.395 0.282 ----- RESID 391 (P): ----- -0.193 -0.453 0.180 -0.003 ----- RESID 392 (G): -0.301 ----- 5.286 0.373 ----- 0.183 RESID 393 (S): -2.682 -0.123 4.951 -1.016 0.340 -0.403 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 71 Average Difference: -0.555 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 82 Average Difference: 0.234 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 4.207 ppm Count: 73 Average Difference: -2.705 +/- 3.245 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 75 Average Difference: -0.007 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 67 Average Difference: -0.171 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 72 Average Difference: 0.066 +/- 0.508 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 121.611 -1.510 RESID 317 (N): HA 4.501 4.501 4.906 -0.405 RESID 317 (N): C 179.015 179.015 174.367 4.648 RESID 317 (N): CA 53.191 53.191 53.329 -0.138 RESID 317 (N): CB 38.650 38.650 39.294 -0.644 RESID 317 (N): H 8.415 8.415 8.455 -0.040 RESID 318 (I): N 122.869 122.869 120.517 2.352 RESID 318 (I): HA 4.250 4.250 4.000 0.250 RESID 318 (I): C 179.506 179.506 173.616 5.890 RESID 318 (I): CA 58.332 58.332 61.161 -2.829 RESID 318 (I): CB 38.713 38.713 36.546 2.167 RESID 318 (I): H 7.924 7.924 7.825 0.099 RESID 319 (P): HA 4.359 4.359 4.780 -0.421 RESID 319 (P): CA 61.487 61.487 61.296 0.191 RESID 319 (P): CB 30.960 30.960 31.648 -0.689 RESID 320 (P): HA 3.968 3.968 4.387 -0.419 RESID 320 (P): C 176.730 176.730 175.681 1.049 RESID 320 (P): CA 62.874 62.874 62.791 0.083 RESID 320 (P): CB 31.948 31.948 31.417 0.531 RESID 321 (A): N 123.469 123.469 127.719 -4.250 RESID 321 (A): HA 3.952 3.952 4.140 -0.188 RESID 321 (A): C 175.208 175.208 176.698 -1.490 RESID 321 (A): CA 52.876 52.876 52.290 0.586 RESID 321 (A): CB 18.896 18.896 19.379 -0.483 RESID 321 (A): H 8.108 8.108 8.206 -0.098 RESID 322 (R): N 118.725 118.725 121.903 -3.178 RESID 322 (R): HA 3.943 3.943 4.405 -0.462 RESID 322 (R): C 176.870 176.870 175.636 1.234 RESID 322 (R): CA 56.737 56.737 54.311 2.426 RESID 322 (R): CB 30.230 30.230 28.448 1.782 RESID 322 (R): H 8.077 8.077 8.605 -0.528 RESID 323 (W): N 120.113 120.113 122.863 -2.750 RESID 323 (W): HA 4.471 4.471 4.776 -0.305 RESID 323 (W): C 177.322 177.322 175.528 1.794 RESID 323 (W): CA 57.143 57.143 52.810 4.333 RESID 323 (W): CB 29.192 29.192 26.835 2.357 RESID 323 (W): H 7.634 7.634 8.015 -0.381 RESID 324 (K): N 121.400 121.400 123.676 -2.276 RESID 324 (K): HA 3.951 3.951 4.459 -0.508 RESID 324 (K): C 179.457 179.457 176.064 3.393 RESID 324 (K): CA 56.502 56.502 56.111 0.391 RESID 324 (K): CB 32.867 32.867 31.979 0.888 RESID 324 (K): H 7.735 7.735 8.006 -0.271 RESID 325 (L): N 121.064 121.064 127.184 -6.120 RESID 325 (L): HA 4.141 4.141 4.700 -0.559 RESID 325 (L): C 176.781 176.781 175.941 0.840 RESID 325 (L): CA 54.574 54.574 53.923 0.651 RESID 325 (L): CB 42.252 42.252 41.997 0.255 RESID 325 (L): H 7.708 7.708 8.160 -0.452 RESID 326 (T): N 117.252 117.252 118.345 -1.093 RESID 326 (T): HA 3.935 3.935 4.396 -0.461 RESID 326 (T): C 180.854 180.854 173.110 7.744 RESID 326 (T): CA 61.977 61.977 61.376 0.601 RESID 326 (T): CB 70.166 70.166 70.267 -0.101 RESID 326 (T): H 7.915 7.915 8.044 -0.129 RESID 327 (C): N 127.254 127.254 123.716 3.538 RESID 327 (C): HA 4.324 4.324 5.051 -0.727 RESID 327 (C): C 175.898 175.898 176.907 -1.009 RESID 327 (C): CA 57.928 57.928 56.905 1.023 RESID 327 (C): CB 31.298 31.298 27.944 3.354 RESID 327 (C): H 8.055 8.055 8.515 -0.460 RESID 328 (Y): N 129.752 129.752 126.502 3.250 RESID 328 (Y): HA 4.488 4.488 4.453 0.035 RESID 328 (Y): C 178.625 178.625 176.370 2.255 RESID 328 (Y): CA 58.951 58.951 59.700 -0.749 RESID 328 (Y): CB 37.712 37.712 37.871 -0.159 RESID 328 (Y): H 9.082 9.082 8.486 0.596 RESID 329 (L): N 124.057 124.057 118.947 5.110 RESID 329 (L): HA 3.749 3.749 4.407 -0.658 RESID 329 (L): C 176.268 176.268 176.910 -0.642 RESID 329 (L): CA 56.514 56.514 54.699 1.815 RESID 329 (L): CB 42.975 42.975 42.197 0.778 RESID 329 (L): H 8.140 8.140 7.638 0.502 RESID 330 (C): N 117.734 117.734 116.903 0.831 RESID 330 (C): HA 4.741 4.741 4.825 -0.084 RESID 330 (C): C 177.769 177.769 172.921 4.848 RESID 330 (C): CA 58.459 58.459 57.494 0.965 RESID 330 (C): CB 30.918 30.918 31.449 -0.531 RESID 330 (C): H 7.971 7.971 7.281 0.690 RESID 331 (K): N 118.437 118.437 120.257 -1.820 RESID 331 (K): HA 3.980 3.980 4.444 -0.464 RESID 331 (K): C 178.178 178.178 175.289 2.889 RESID 331 (K): CA 57.520 57.520 56.586 0.934 RESID 331 (K): CB 29.278 29.278 32.569 -3.292 RESID 331 (K): H 7.842 7.842 8.393 -0.551 RESID 332 (Q): N 118.445 118.445 120.298 -1.853 RESID 332 (Q): HA 4.574 4.574 4.529 0.045 RESID 332 (Q): C 177.619 177.619 174.985 2.634 RESID 332 (Q): CA 54.362 54.362 54.731 -0.369 RESID 332 (Q): CB 31.843 31.843 29.838 2.005 RESID 332 (Q): H 8.306 8.306 8.022 0.284 RESID 333 (K): N 122.851 122.851 124.334 -1.483 RESID 333 (K): HA 4.222 4.222 4.140 0.082 RESID 333 (K): C 175.456 175.456 176.959 -1.503 RESID 333 (K): CA 57.729 57.729 56.923 0.806 RESID 333 (K): CB 32.925 32.925 32.287 0.638 RESID 333 (K): H 8.545 8.545 8.380 0.165 RESID 334 (G): N 107.216 107.216 113.136 -5.920 RESID 334 (G): C 180.017 180.017 173.656 6.361 RESID 334 (G): CA 45.559 45.559 44.986 0.573 RESID 334 (G): H 8.348 8.348 8.457 -0.109 RESID 335 (V): N 117.437 117.437 123.082 -5.645 RESID 335 (V): HA 4.133 4.133 4.223 -0.090 RESID 335 (V): C 177.439 177.439 176.706 0.733 RESID 335 (V): CA 61.502 61.502 63.027 -1.525 RESID 335 (V): CB 33.563 33.563 32.532 1.031 RESID 335 (V): H 7.867 7.867 8.152 -0.285 RESID 336 (G): N 110.723 110.723 109.743 0.980 RESID 336 (G): C 180.088 180.088 173.617 6.471 RESID 336 (G): CA 44.344 44.344 45.909 -1.565 RESID 336 (G): H 8.186 8.186 8.636 -0.450 RESID 337 (A): N 122.643 122.643 125.506 -2.863 RESID 337 (A): HA 4.193 4.193 4.723 -0.530 RESID 337 (A): C 175.274 175.274 176.047 -0.773 RESID 337 (A): CA 52.904 52.904 51.354 1.550 RESID 337 (A): CB 19.677 19.677 20.211 -0.534 RESID 337 (A): H 8.269 8.269 7.997 0.272 RESID 338 (S): N 117.644 117.644 119.299 -1.655 RESID 338 (S): HA 4.775 4.775 4.740 0.035 RESID 338 (S): C 180.923 180.923 173.278 7.645 RESID 338 (S): CA 57.406 57.406 57.223 0.183 RESID 338 (S): CB 65.388 65.388 64.480 0.908 RESID 338 (S): H 8.415 8.415 8.454 -0.039 RESID 339 (I): N 121.240 121.240 124.630 -3.390 RESID 339 (I): HA 4.123 4.123 4.183 -0.060 RESID 339 (I): C 181.302 181.302 173.600 7.702 RESID 339 (I): CA 59.768 59.768 59.664 0.104 RESID 339 (I): CB 41.252 41.252 40.556 0.696 RESID 339 (I): H 8.522 8.522 8.672 -0.150 RESID 340 (Q): N 120.384 120.384 126.256 -5.872 RESID 340 (Q): HA 4.335 4.335 4.989 -0.654 RESID 340 (Q): C 179.377 179.377 175.033 4.344 RESID 340 (Q): CA 53.739 53.739 54.075 -0.336 RESID 340 (Q): CB 32.179 32.179 31.415 0.764 RESID 340 (Q): H 7.720 7.720 8.122 -0.402 RESID 341 (C): N 125.463 125.463 127.516 -2.053 RESID 341 (C): HA 4.036 4.036 4.590 -0.554 RESID 341 (C): C 178.269 178.269 176.147 2.122 RESID 341 (C): CA 60.992 60.992 59.346 1.646 RESID 341 (C): CB 32.346 32.346 27.716 4.630 RESID 341 (C): H 8.292 8.292 8.697 -0.405 RESID 342 (H): N 126.611 126.611 127.512 -0.901 RESID 342 (H): HA 4.128 4.128 4.386 -0.258 RESID 342 (H): CA 57.556 57.556 57.938 -0.382 RESID 342 (H): CB 29.945 29.945 31.395 -1.450 RESID 342 (H): H 8.722 8.722 8.368 0.354 RESID 343 (K): N 124.049 124.049 117.448 6.601 RESID 343 (K): HA 3.940 3.940 3.956 -0.016 RESID 343 (K): C 176.701 176.701 176.408 0.293 RESID 343 (K): CA 56.155 56.155 56.191 -0.036 RESID 343 (K): CB 33.033 33.033 32.455 0.579 RESID 343 (K): H 8.567 8.567 8.117 0.450 RESID 344 (A): N 130.751 130.751 128.488 2.263 RESID 344 (A): HA 3.733 3.733 3.129 0.604 RESID 344 (A): C 175.302 175.302 177.725 -2.423 RESID 344 (A): CA 53.917 53.917 53.803 0.114 RESID 344 (A): CB 18.206 18.206 18.377 -0.171 RESID 344 (A): H 8.363 8.363 8.471 -0.108 RESID 345 (N): N 114.094 114.094 116.055 -1.961 RESID 345 (N): HA 3.885 3.885 4.614 -0.729 RESID 345 (N): C 181.195 181.195 176.449 4.746 RESID 345 (N): CA 53.606 53.606 54.931 -1.325 RESID 345 (N): CB 37.443 37.443 38.681 -1.238 RESID 345 (N): H 8.292 8.292 8.499 -0.207 RESID 346 (C): N 121.417 121.417 118.452 2.965 RESID 346 (C): C 178.723 178.723 175.765 2.958 RESID 346 (C): H 7.283 7.283 7.739 -0.456 RESID 347 (Y): HA 4.212 4.212 4.281 -0.069 RESID 347 (Y): C 178.156 178.156 174.378 3.778 RESID 347 (Y): CA 56.478 56.478 59.019 -2.541 RESID 347 (Y): CB 37.446 37.446 35.845 1.601 RESID 347 (Y): H 7.923 7.923 8.211 -0.288 RESID 348 (T): N 122.674 122.674 116.320 6.354 RESID 348 (T): HA 3.806 3.806 4.744 -0.938 RESID 348 (T): C 182.343 182.343 173.527 8.816 RESID 348 (T): CA 64.932 64.932 61.807 3.125 RESID 348 (T): CB 68.772 68.772 71.104 -2.332 RESID 348 (T): H 8.421 8.421 7.816 0.605 RESID 349 (A): N 130.177 130.177 127.528 2.649 RESID 349 (A): HA 4.967 4.967 5.356 -0.389 RESID 349 (A): C 176.955 176.955 175.938 1.017 RESID 349 (A): CA 49.997 49.997 50.758 -0.761 RESID 349 (A): CB 23.467 23.467 21.629 1.838 RESID 349 (A): H 8.856 8.856 8.778 0.078 RESID 350 (F): N 113.053 113.053 119.016 -5.963 RESID 350 (F): HA 5.525 5.525 4.697 0.828 RESID 350 (F): C 177.894 177.894 173.455 4.439 RESID 350 (F): CA 53.625 53.625 56.310 -2.685 RESID 350 (F): CB 39.459 39.459 40.880 -1.421 RESID 350 (F): H 7.912 7.912 8.793 -0.881 RESID 351 (H): N 118.497 118.497 119.142 -0.645 RESID 351 (H): HA 4.892 4.892 4.802 0.090 RESID 351 (H): C 176.371 176.371 177.192 -0.821 RESID 351 (H): CA 58.019 58.019 56.799 1.220 RESID 351 (H): CB 31.716 31.716 30.215 1.501 RESID 351 (H): H 9.335 9.335 8.332 1.003 RESID 352 (V): N 124.407 124.407 121.583 2.824 RESID 352 (V): HA 3.476 3.476 3.762 -0.286 RESID 352 (V): C 175.305 175.305 177.830 -2.525 RESID 352 (V): CA 67.359 67.359 66.811 0.548 RESID 352 (V): CB 31.627 31.627 31.562 0.065 RESID 352 (V): H 8.654 8.654 8.006 0.648 RESID 353 (T): N 111.166 111.166 115.186 -4.020 RESID 353 (T): HA 3.997 3.997 4.096 -0.099 RESID 353 (T): C 175.010 175.010 176.285 -1.275 RESID 353 (T): CA 65.008 65.008 65.722 -0.714 RESID 353 (T): CB 67.830 67.830 68.553 -0.723 RESID 353 (T): H 8.370 8.370 8.368 0.002 RESID 354 (C): N 120.975 120.975 119.304 1.671 RESID 354 (C): HA 3.762 3.762 4.332 -0.570 RESID 354 (C): C 175.912 175.912 176.998 -1.086 RESID 354 (C): CA 63.372 63.372 62.464 0.908 RESID 354 (C): CB 29.076 29.076 25.784 3.292 RESID 354 (C): H 6.668 6.668 8.466 -1.798 RESID 355 (A): N 123.247 123.247 122.885 0.362 RESID 355 (A): HA 3.511 3.511 4.113 -0.602 RESID 355 (A): C 174.031 174.031 179.511 -5.480 RESID 355 (A): CA 55.045 55.045 55.001 0.044 RESID 355 (A): CB 19.962 19.962 18.878 1.084 RESID 355 (A): H 8.481 8.481 7.905 0.576 RESID 356 (Q): N 118.150 118.150 117.503 0.647 RESID 356 (Q): HA 4.003 4.003 4.007 -0.004 RESID 356 (Q): C 173.755 173.755 178.664 -4.909 RESID 356 (Q): CA 58.728 58.728 58.685 0.043 RESID 356 (Q): CB 28.196 28.196 28.794 -0.598 RESID 356 (Q): H 8.055 8.055 8.128 -0.073 RESID 357 (K): N 120.248 120.248 118.021 2.227 RESID 357 (K): HA 3.866 3.866 4.246 -0.380 RESID 357 (K): C 175.624 175.624 178.168 -2.544 RESID 357 (K): CA 58.989 58.989 57.303 1.686 RESID 357 (K): CB 32.377 32.377 32.395 -0.018 RESID 357 (K): H 7.628 7.628 7.979 -0.351 RESID 358 (A): N 118.343 118.343 119.609 -1.266 RESID 358 (A): HA 4.138 4.138 4.278 -0.140 RESID 358 (A): C 176.132 176.132 178.638 -2.506 RESID 358 (A): CA 52.263 52.263 53.123 -0.860 RESID 358 (A): CB 19.690 19.690 19.205 0.485 RESID 358 (A): H 7.558 7.558 7.464 0.094 RESID 359 (G): N 107.058 107.058 108.930 -1.872 RESID 359 (G): C 178.221 178.221 174.567 3.654 RESID 359 (G): CA 46.323 46.323 45.450 0.873 RESID 359 (G): H 7.481 7.481 7.980 -0.499 RESID 360 (L): N 118.335 118.335 117.327 1.008 RESID 360 (L): HA 4.002 4.002 4.841 -0.839 RESID 360 (L): C 176.917 176.917 176.378 0.539 RESID 360 (L): CA 54.926 54.926 52.685 2.241 RESID 360 (L): CB 39.949 39.949 42.784 -2.835 RESID 360 (L): H 7.502 7.502 7.315 0.187 RESID 361 (Y): N 124.191 124.191 120.422 3.769 RESID 361 (Y): HA 4.024 4.024 4.423 -0.399 RESID 361 (Y): C 178.584 178.584 175.068 3.516 RESID 361 (Y): CA 59.385 59.385 59.259 0.126 RESID 361 (Y): CB 39.068 39.068 39.332 -0.264 RESID 361 (Y): H 9.307 9.307 8.667 0.640 RESID 362 (M): N 127.473 127.473 127.989 -0.516 RESID 362 (M): HA 4.953 4.953 4.549 0.404 RESID 362 (M): C 179.342 179.342 174.341 5.001 RESID 362 (M): CA 54.918 54.918 54.256 0.662 RESID 362 (M): CB 35.857 35.857 34.704 1.153 RESID 362 (M): H 7.575 7.575 7.906 -0.331 RESID 363 (K): N 124.429 124.429 125.598 -1.169 RESID 363 (K): HA 4.339 4.339 4.346 -0.007 RESID 363 (K): C 178.541 178.541 174.943 3.598 RESID 363 (K): CA 54.939 54.939 55.270 -0.332 RESID 363 (K): CB 35.977 35.977 34.712 1.265 RESID 363 (K): H 8.575 8.575 7.853 0.722 RESID 364 (M): N 123.350 123.350 118.610 4.740 RESID 364 (M): HA 4.801 4.801 4.886 -0.085 RESID 364 (M): C 178.016 178.016 175.209 2.807 RESID 364 (M): CA 54.111 54.111 54.817 -0.706 RESID 364 (M): H 8.484 8.484 8.268 0.216 RESID 365 (E): N 121.319 121.319 120.172 1.147 RESID 365 (E): H 8.193 8.193 8.687 -0.494 RESID 366 (P): HA 4.665 4.665 4.256 0.409 RESID 366 (P): C 176.742 176.742 175.939 0.803 RESID 366 (P): CA 62.524 62.524 62.756 -0.232 RESID 366 (P): CB 32.125 32.125 32.100 0.025 RESID 367 (V): N 122.754 122.754 123.199 -0.445 RESID 367 (V): HA 4.105 4.105 4.335 -0.230 RESID 367 (V): C 178.435 178.435 174.277 4.158 RESID 367 (V): CA 61.529 61.529 59.559 1.970 RESID 367 (V): CB 34.057 34.057 35.945 -1.888 RESID 367 (V): H 8.509 8.509 8.309 0.200 RESID 368 (K): N 126.381 126.381 125.978 0.403 RESID 368 (K): HA 4.180 4.180 5.297 -1.117 RESID 368 (K): C 177.499 177.499 174.997 2.502 RESID 368 (K): CA 56.047 56.047 55.142 0.905 RESID 368 (K): CB 33.313 33.313 32.173 1.140 RESID 368 (K): H 8.379 8.379 8.514 -0.135 RESID 369 (E): N 123.927 123.927 121.586 2.341 RESID 369 (E): HA 4.246 4.246 4.452 -0.206 RESID 369 (E): C 177.861 177.861 174.544 3.317 RESID 369 (E): CA 55.596 55.596 55.727 -0.131 RESID 369 (E): CB 31.289 31.289 32.274 -0.985 RESID 369 (E): H 8.355 8.355 8.431 -0.076 RESID 370 (L): N 124.406 124.406 125.460 -1.054 RESID 370 (L): HA 4.356 4.356 4.795 -0.439 RESID 370 (L): C 176.026 176.026 175.595 0.431 RESID 370 (L): CA 55.223 55.223 54.608 0.615 RESID 370 (L): CB 42.061 42.061 41.645 0.416 RESID 370 (L): H 8.419 8.419 8.609 -0.190 RESID 371 (T): N 114.722 114.722 114.324 0.398 RESID 371 (T): HA 4.306 4.306 4.457 -0.151 RESID 371 (T): C 178.158 178.158 174.836 3.322 RESID 371 (T): CA 61.196 61.196 61.257 -0.061 RESID 371 (T): CB 70.416 70.416 69.893 0.523 RESID 371 (T): H 7.966 7.966 8.398 -0.432 RESID 372 (G): N 111.711 111.711 113.160 -1.449 RESID 372 (G): C 178.512 178.512 174.418 4.094 RESID 372 (G): CA 46.227 46.227 44.757 1.470 RESID 372 (G): H 8.565 8.565 7.989 0.576 RESID 373 (G): N 108.771 108.771 110.849 -2.078 RESID 373 (G): C 178.999 178.999 174.888 4.111 RESID 373 (G): CA 45.287 45.287 44.495 0.792 RESID 373 (G): H 8.227 8.227 8.661 -0.434 RESID 374 (G): N 108.901 108.901 107.874 1.027 RESID 374 (G): C 179.721 179.721 174.855 4.866 RESID 374 (G): CA 44.987 44.987 44.853 0.134 RESID 374 (G): H 7.876 7.876 7.916 -0.040 RESID 375 (T): N 114.505 114.505 114.405 0.100 RESID 375 (T): HA 4.450 4.450 4.022 0.428 RESID 375 (T): C 178.997 178.997 174.412 4.585 RESID 375 (T): CA 61.900 61.900 63.206 -1.306 RESID 375 (T): CB 70.047 70.047 67.524 2.523 RESID 375 (T): H 8.112 8.112 8.185 -0.073 RESID 376 (T): N 118.054 118.054 111.866 6.188 RESID 376 (T): HA 4.302 4.302 3.821 0.481 RESID 376 (T): C 180.403 180.403 174.148 6.255 RESID 376 (T): CA 61.114 61.114 65.820 -4.706 RESID 376 (T): CB 70.422 70.422 67.766 2.656 RESID 376 (T): H 8.259 8.259 8.428 -0.169 RESID 377 (F): N 122.009 122.009 125.403 -3.394 RESID 377 (F): HA 4.910 4.910 4.829 0.081 RESID 377 (F): C 177.972 177.972 174.346 3.626 RESID 377 (F): CA 57.227 57.227 57.051 0.176 RESID 377 (F): CB 40.873 40.873 40.851 0.022 RESID 377 (F): H 8.351 8.351 8.283 0.068 RESID 378 (S): N 117.853 117.853 122.181 -4.328 RESID 378 (S): HA 4.493 4.493 4.659 -0.166 RESID 378 (S): C 180.063 180.063 171.998 8.065 RESID 378 (S): CA 57.276 57.276 56.316 0.960 RESID 378 (S): CB 64.612 64.612 66.268 -1.656 RESID 378 (S): H 8.519 8.519 8.139 0.380 RESID 379 (V): N 120.162 120.162 120.763 -0.601 RESID 379 (V): HA 4.441 4.441 4.211 0.230 RESID 379 (V): C 178.192 178.192 174.528 3.664 RESID 379 (V): CA 61.369 61.369 60.886 0.483 RESID 379 (V): CB 33.944 33.944 33.902 0.042 RESID 379 (V): H 8.277 8.277 8.332 -0.055 RESID 380 (R): N 126.538 126.538 123.976 2.562 RESID 380 (R): HA 4.430 4.430 4.528 -0.098 RESID 380 (R): C 177.524 177.524 174.365 3.159 RESID 380 (R): CA 54.744 54.744 55.056 -0.312 RESID 380 (R): CB 32.635 32.635 33.590 -0.955 RESID 380 (R): H 8.727 8.727 8.367 0.360 RESID 381 (K): N 126.485 126.485 121.693 4.792 RESID 381 (K): HA 4.613 4.613 4.725 -0.112 RESID 381 (K): C 178.050 178.050 175.878 2.172 RESID 381 (K): CA 56.325 56.325 55.702 0.623 RESID 381 (K): CB 33.149 33.149 35.524 -2.375 RESID 381 (K): H 8.636 8.636 8.397 0.239 RESID 382 (T): N 120.767 120.767 121.783 -1.016 RESID 382 (T): HA 3.791 3.791 4.259 -0.468 RESID 382 (T): C 181.578 181.578 172.966 8.612 RESID 382 (T): CA 61.703 61.703 61.582 0.121 RESID 382 (T): CB 70.771 70.771 68.383 2.388 RESID 382 (T): H 8.544 8.544 7.970 0.574 RESID 383 (A): N 126.390 126.390 128.870 -2.480 RESID 383 (A): HA 5.358 5.358 4.857 0.501 RESID 383 (A): C 178.931 178.931 175.455 3.476 RESID 383 (A): CA 50.669 50.669 50.462 0.207 RESID 383 (A): CB 24.682 24.682 21.447 3.235 RESID 383 (A): H 7.981 7.981 8.094 -0.113 RESID 384 (Y): N 116.182 116.182 119.066 -2.884 RESID 384 (Y): HA 5.920 5.920 4.865 1.055 RESID 384 (Y): C 177.384 177.384 176.012 1.372 RESID 384 (Y): CA 56.234 56.234 56.560 -0.326 RESID 384 (Y): CB 43.201 43.201 42.059 1.142 RESID 384 (Y): H 7.899 7.899 8.092 -0.193 RESID 385 (C): N 121.146 121.146 118.356 2.790 RESID 385 (C): HA 4.312 4.312 4.083 0.229 RESID 385 (C): C 178.543 178.543 176.817 1.726 RESID 385 (C): CA 58.293 58.293 58.204 0.089 RESID 385 (C): CB 29.815 29.815 28.852 0.963 RESID 385 (C): H 9.855 9.855 8.573 1.282 RESID 386 (D): N 115.334 115.334 121.560 -6.226 RESID 386 (D): HA 3.946 3.946 4.322 -0.376 RESID 386 (D): C 175.510 175.510 177.742 -2.232 RESID 386 (D): CA 57.118 57.118 56.484 0.634 RESID 386 (D): CB 40.495 40.495 40.280 0.215 RESID 386 (D): H 7.657 7.657 8.425 -0.768 RESID 387 (V): N 119.872 119.872 114.720 5.152 RESID 387 (V): HA 3.579 3.579 4.155 -0.576 RESID 387 (V): C 176.437 176.437 175.479 0.958 RESID 387 (V): CA 64.272 64.272 62.551 1.720 RESID 387 (V): CB 31.798 31.798 29.983 1.815 RESID 387 (V): H 7.601 7.601 7.369 0.232 RESID 388 (H): N 119.244 119.244 120.384 -1.140 RESID 388 (H): HA 4.632 4.632 4.557 0.075 RESID 388 (H): C 180.644 180.644 176.350 4.294 RESID 388 (H): CA 56.212 56.212 58.738 -2.526 RESID 388 (H): CB 31.774 31.774 31.247 0.527 RESID 388 (H): H 7.385 7.385 7.688 -0.303 RESID 389 (T): N 117.899 117.899 116.333 1.566 RESID 389 (T): HA 3.733 3.733 4.316 -0.583 RESID 389 (T): C 181.155 181.155 174.212 6.943 RESID 389 (T): CA 61.844 61.844 65.686 -3.842 RESID 389 (T): CB 70.285 70.285 66.484 3.801 RESID 389 (T): H 7.133 7.133 7.694 -0.561 RESID 390 (P): HA 4.192 4.192 4.400 -0.208 RESID 390 (P): CA 61.509 61.509 65.121 -3.612 RESID 390 (P): CB 30.773 30.773 30.220 0.553 RESID 391 (P): HA 4.220 4.220 4.229 -0.009 RESID 391 (P): C 175.949 175.949 176.952 -1.003 RESID 391 (P): CA 63.032 63.032 63.955 -0.923 RESID 391 (P): CB 31.983 31.983 31.727 0.256 RESID 392 (G): N 109.626 109.626 105.833 3.793 RESID 392 (G): C 179.223 179.223 173.590 5.633 RESID 392 (G): CA 45.359 45.359 44.243 1.116 RESID 392 (G): H 8.367 8.367 7.489 0.878 RESID 393 (S): N 115.675 115.675 115.249 0.426 RESID 393 (S): HA 4.354 4.354 4.293 0.061 RESID 393 (S): C 179.569 179.569 172.952 6.617 RESID 393 (S): CA 58.521 58.521 58.740 -0.219 RESID 393 (S): CB 63.913 63.913 62.658 1.255 RESID 393 (S): H 8.022 8.022 8.407 -0.385 N HA C CA CB H RESID 318 (I): 2.352 0.250 5.890 -2.829 2.167 0.099 RESID 319 (P): ----- -0.421 ----- 0.191 -0.689 ----- RESID 320 (P): ----- -0.419 1.049 0.083 0.531 ----- RESID 321 (A): -4.250 -0.188 -1.490 0.586 -0.483 -0.098 RESID 322 (R): -3.178 -0.462 1.234 2.426 1.782 -0.528 RESID 323 (W): -2.750 -0.305 1.794 4.333 2.357 -0.381 RESID 324 (K): -2.276 -0.508 3.393 0.391 0.888 -0.271 RESID 325 (L): -6.120 -0.559 0.840 0.651 0.255 -0.452 RESID 326 (T): -1.093 -0.461 7.744 0.601 -0.101 -0.129 RESID 327 (C): 3.538 -0.727 -1.009 1.023 3.354 -0.460 RESID 328 (Y): 3.250 0.035 2.255 -0.749 -0.159 0.596 RESID 329 (L): 5.110 -0.658 -0.642 1.815 0.778 0.502 RESID 330 (C): 0.831 -0.084 4.848 0.965 -0.531 0.690 RESID 331 (K): -1.820 -0.464 2.889 0.934 -3.292 -0.551 RESID 332 (Q): -1.853 0.045 2.634 -0.369 2.005 0.284 RESID 333 (K): -1.483 0.082 -1.503 0.806 0.638 0.165 RESID 334 (G): -5.920 ----- 6.361 0.573 ----- -0.109 RESID 335 (V): -5.645 -0.090 0.733 -1.525 1.031 -0.285 RESID 336 (G): 0.980 ----- 6.471 -1.565 ----- -0.450 RESID 337 (A): -2.863 -0.530 -0.773 1.550 -0.534 0.272 RESID 338 (S): -1.655 0.035 7.645 0.183 0.908 -0.039 RESID 339 (I): -3.390 -0.060 7.702 0.104 0.696 -0.150 RESID 340 (Q): -5.872 -0.654 4.344 -0.336 0.764 -0.402 RESID 341 (C): -2.053 -0.554 2.122 1.646 4.630 -0.405 RESID 342 (H): -0.901 -0.258 ----- -0.382 -1.450 0.354 RESID 343 (K): 6.601 -0.016 0.293 -0.036 0.579 0.450 RESID 344 (A): 2.263 0.604 -2.423 0.114 -0.171 -0.108 RESID 345 (N): -1.961 -0.729 4.746 -1.325 -1.238 -0.207 RESID 346 (C): 2.965 ----- 2.958 ----- ----- -0.456 RESID 347 (Y): ----- -0.069 3.778 -2.541 1.601 -0.288 RESID 348 (T): 6.354 -0.938 8.816 3.125 -2.332 0.605 RESID 349 (A): 2.649 -0.389 1.017 -0.761 1.838 0.078 RESID 350 (F): -5.963 0.828 4.439 -2.685 -1.421 -0.881 RESID 351 (H): -0.645 0.090 -0.821 1.220 1.501 1.003 RESID 352 (V): 2.824 -0.286 -2.525 0.548 0.065 0.648 RESID 353 (T): -4.020 -0.099 -1.275 -0.714 -0.723 0.002 RESID 354 (C): 1.671 -0.570 -1.086 0.908 3.292 -1.798 RESID 355 (A): 0.362 -0.602 -5.480 0.044 1.084 0.576 RESID 356 (Q): 0.647 -0.004 -4.909 0.043 -0.598 -0.073 RESID 357 (K): 2.227 -0.380 -2.544 1.686 -0.018 -0.351 RESID 358 (A): -1.266 -0.140 -2.506 -0.860 0.485 0.094 RESID 359 (G): -1.872 ----- 3.654 0.873 ----- -0.499 RESID 360 (L): 1.008 -0.839 0.539 2.241 -2.835 0.187 RESID 361 (Y): 3.769 -0.399 3.516 0.126 -0.264 0.640 RESID 362 (M): -0.516 0.404 5.001 0.662 1.153 -0.331 RESID 363 (K): -1.169 -0.007 3.598 -0.332 1.265 0.722 RESID 364 (M): 4.740 -0.085 2.807 -0.706 ----- 0.216 RESID 365 (E): 1.147 ----- ----- ----- ----- -0.494 RESID 366 (P): ----- 0.409 0.803 -0.232 0.025 ----- RESID 367 (V): -0.445 -0.230 4.158 1.970 -1.888 0.200 RESID 368 (K): 0.403 -1.117 2.502 0.905 1.140 -0.135 RESID 369 (E): 2.341 -0.206 3.317 -0.131 -0.985 -0.076 RESID 370 (L): -1.054 -0.439 0.431 0.615 0.416 -0.190 RESID 371 (T): 0.398 -0.151 3.322 -0.061 0.523 -0.432 RESID 372 (G): -1.449 ----- 4.094 1.470 ----- 0.576 RESID 373 (G): -2.078 ----- 4.111 0.792 ----- -0.434 RESID 374 (G): 1.027 ----- 4.866 0.134 ----- -0.040 RESID 375 (T): 0.100 0.428 4.585 -1.306 2.523 -0.073 RESID 376 (T): 6.188 0.481 6.255 -4.706 2.656 -0.169 RESID 377 (F): -3.394 0.081 3.626 0.176 0.022 0.068 RESID 378 (S): -4.328 -0.166 8.065 0.960 -1.656 0.380 RESID 379 (V): -0.601 0.230 3.664 0.483 0.042 -0.055 RESID 380 (R): 2.562 -0.098 3.159 -0.312 -0.955 0.360 RESID 381 (K): 4.792 -0.112 2.172 0.623 -2.375 0.239 RESID 382 (T): -1.016 -0.468 8.612 0.121 2.388 0.574 RESID 383 (A): -2.480 0.501 3.476 0.207 3.235 -0.113 RESID 384 (Y): -2.884 1.055 1.372 -0.326 1.142 -0.193 RESID 385 (C): 2.790 0.229 1.726 0.089 0.963 1.282 RESID 386 (D): -6.226 -0.376 -2.232 0.634 0.215 -0.768 RESID 387 (V): 5.152 -0.576 0.958 1.720 1.815 0.232 RESID 388 (H): -1.140 0.075 4.294 -2.526 0.527 -0.303 RESID 389 (T): 1.566 -0.583 6.943 -3.842 3.801 -0.561 RESID 390 (P): ----- -0.208 ----- -3.612 0.553 ----- RESID 391 (P): ----- -0.009 -1.003 -0.923 0.256 ----- RESID 392 (G): 3.793 ----- 5.633 1.116 ----- 0.878 RESID 393 (S): 0.426 0.061 6.617 -0.219 1.255 -0.385 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 71 Average Difference: 0.173 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 82 Average Difference: 0.176 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 4.084 ppm Count: 73 Average Difference: -2.552 +/- 3.211 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 75 Average Difference: -0.086 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 67 Average Difference: -0.505 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 72 Average Difference: 0.016 +/- 0.488 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 118.684 1.417 RESID 317 (N): HA 4.501 4.501 4.886 -0.385 RESID 317 (N): C 179.015 179.015 174.302 4.713 RESID 317 (N): CA 53.191 53.191 53.106 0.085 RESID 317 (N): CB 38.650 38.650 39.290 -0.640 RESID 317 (N): H 8.415 8.415 8.226 0.189 RESID 318 (I): N 122.869 122.869 121.632 1.237 RESID 318 (I): HA 4.250 4.250 4.347 -0.097 RESID 318 (I): C 179.506 179.506 174.842 4.664 RESID 318 (I): CA 58.332 58.332 58.000 0.332 RESID 318 (I): CB 38.713 38.713 37.669 1.044 RESID 318 (I): H 7.924 7.924 7.705 0.219 RESID 319 (P): HA 4.359 4.359 4.354 0.005 RESID 319 (P): CA 61.487 61.487 64.296 -2.809 RESID 319 (P): CB 30.960 30.960 30.766 0.194 RESID 320 (P): HA 3.968 3.968 4.280 -0.312 RESID 320 (P): C 176.730 176.730 175.297 1.433 RESID 320 (P): CA 62.874 62.874 62.657 0.217 RESID 320 (P): CB 31.948 31.948 30.022 1.926 RESID 321 (A): N 123.469 123.469 125.115 -1.646 RESID 321 (A): HA 3.952 3.952 4.047 -0.095 RESID 321 (A): C 175.208 175.208 177.062 -1.854 RESID 321 (A): CA 52.876 52.876 52.043 0.833 RESID 321 (A): CB 18.896 18.896 19.505 -0.609 RESID 321 (A): H 8.108 8.108 7.575 0.533 RESID 322 (R): N 118.725 118.725 119.320 -0.595 RESID 322 (R): HA 3.943 3.943 4.062 -0.119 RESID 322 (R): C 176.870 176.870 176.888 -0.018 RESID 322 (R): CA 56.737 56.737 57.790 -1.053 RESID 322 (R): CB 30.230 30.230 30.328 -0.098 RESID 322 (R): H 8.077 8.077 7.822 0.255 RESID 323 (W): N 120.113 120.113 119.594 0.519 RESID 323 (W): HA 4.471 4.471 4.757 -0.286 RESID 323 (W): C 177.322 177.322 175.565 1.757 RESID 323 (W): CA 57.143 57.143 53.616 3.527 RESID 323 (W): CB 29.192 29.192 27.072 2.120 RESID 323 (W): H 7.634 7.634 7.307 0.327 RESID 324 (K): N 121.400 121.400 124.054 -2.654 RESID 324 (K): HA 3.951 3.951 4.462 -0.511 RESID 324 (K): C 179.457 179.457 175.536 3.921 RESID 324 (K): CA 56.502 56.502 55.494 1.008 RESID 324 (K): CB 32.867 32.867 31.274 1.593 RESID 324 (K): H 7.735 7.735 8.007 -0.272 RESID 325 (L): N 121.064 121.064 124.176 -3.112 RESID 325 (L): HA 4.141 4.141 4.300 -0.159 RESID 325 (L): C 176.781 176.781 176.201 0.580 RESID 325 (L): CA 54.574 54.574 54.881 -0.307 RESID 325 (L): CB 42.252 42.252 41.383 0.869 RESID 325 (L): H 7.708 7.708 7.721 -0.013 RESID 326 (T): N 117.252 117.252 117.628 -0.376 RESID 326 (T): HA 3.935 3.935 4.503 -0.568 RESID 326 (T): C 180.854 180.854 172.834 8.020 RESID 326 (T): CA 61.977 61.977 60.664 1.313 RESID 326 (T): CB 70.166 70.166 70.679 -0.513 RESID 326 (T): H 7.915 7.915 8.046 -0.131 RESID 327 (C): N 127.254 127.254 122.789 4.465 RESID 327 (C): HA 4.324 4.324 5.214 -0.890 RESID 327 (C): C 175.898 175.898 176.034 -0.136 RESID 327 (C): CA 57.928 57.928 56.950 0.978 RESID 327 (C): CB 31.298 31.298 29.189 2.109 RESID 327 (C): H 8.055 8.055 8.551 -0.496 RESID 328 (Y): N 129.752 129.752 121.737 8.015 RESID 328 (Y): HA 4.488 4.488 4.554 -0.066 RESID 328 (Y): C 178.625 178.625 176.350 2.275 RESID 328 (Y): CA 58.951 58.951 58.996 -0.045 RESID 328 (Y): CB 37.712 37.712 38.000 -0.288 RESID 328 (Y): H 9.082 9.082 8.131 0.951 RESID 329 (L): N 124.057 124.057 118.661 5.396 RESID 329 (L): HA 3.749 3.749 4.337 -0.588 RESID 329 (L): C 176.268 176.268 176.601 -0.333 RESID 329 (L): CA 56.514 56.514 55.443 1.071 RESID 329 (L): CB 42.975 42.975 42.443 0.532 RESID 329 (L): H 8.140 8.140 7.220 0.920 RESID 330 (C): N 117.734 117.734 116.589 1.145 RESID 330 (C): HA 4.741 4.741 4.751 -0.010 RESID 330 (C): C 177.769 177.769 173.158 4.611 RESID 330 (C): CA 58.459 58.459 57.544 0.915 RESID 330 (C): CB 30.918 30.918 31.671 -0.753 RESID 330 (C): H 7.971 7.971 7.351 0.620 RESID 331 (K): N 118.437 118.437 119.546 -1.109 RESID 331 (K): HA 3.980 3.980 4.469 -0.489 RESID 331 (K): C 178.178 178.178 175.003 3.175 RESID 331 (K): CA 57.520 57.520 56.310 1.210 RESID 331 (K): CB 29.278 29.278 32.621 -3.343 RESID 331 (K): H 7.842 7.842 8.397 -0.555 RESID 332 (Q): N 118.445 118.445 120.150 -1.705 RESID 332 (Q): HA 4.574 4.574 4.579 -0.005 RESID 332 (Q): C 177.619 177.619 174.345 3.274 RESID 332 (Q): CA 54.362 54.362 54.849 -0.487 RESID 332 (Q): CB 31.843 31.843 31.297 0.546 RESID 332 (Q): H 8.306 8.306 8.095 0.211 RESID 333 (K): N 122.851 122.851 123.998 -1.147 RESID 333 (K): HA 4.222 4.222 4.289 -0.067 RESID 333 (K): C 175.456 175.456 177.855 -2.399 RESID 333 (K): CA 57.729 57.729 56.571 1.158 RESID 333 (K): CB 32.925 32.925 32.810 0.115 RESID 333 (K): H 8.545 8.545 8.569 -0.024 RESID 334 (G): N 107.216 107.216 114.399 -7.183 RESID 334 (G): C 180.017 180.017 174.824 5.193 RESID 334 (G): CA 45.559 45.559 46.282 -0.723 RESID 334 (G): H 8.348 8.348 8.777 -0.429 RESID 335 (V): N 117.437 117.437 120.444 -3.007 RESID 335 (V): HA 4.133 4.133 3.620 0.513 RESID 335 (V): C 177.439 177.439 176.486 0.953 RESID 335 (V): CA 61.502 61.502 64.811 -3.309 RESID 335 (V): CB 33.563 33.563 30.496 3.067 RESID 335 (V): H 7.867 7.867 8.131 -0.264 RESID 336 (G): N 110.723 110.723 107.955 2.768 RESID 336 (G): C 180.088 180.088 172.908 7.180 RESID 336 (G): CA 44.344 44.344 45.896 -1.552 RESID 336 (G): H 8.186 8.186 8.334 -0.148 RESID 337 (A): N 122.643 122.643 125.456 -2.813 RESID 337 (A): HA 4.193 4.193 4.795 -0.602 RESID 337 (A): C 175.274 175.274 176.303 -1.029 RESID 337 (A): CA 52.904 52.904 51.060 1.844 RESID 337 (A): CB 19.677 19.677 20.248 -0.571 RESID 337 (A): H 8.269 8.269 8.010 0.259 RESID 338 (S): N 117.644 117.644 116.302 1.342 RESID 338 (S): HA 4.775 4.775 4.830 -0.055 RESID 338 (S): C 180.923 180.923 172.919 8.004 RESID 338 (S): CA 57.406 57.406 57.229 0.177 RESID 338 (S): CB 65.388 65.388 66.159 -0.771 RESID 338 (S): H 8.415 8.415 8.428 -0.013 RESID 339 (I): N 121.240 121.240 121.174 0.066 RESID 339 (I): HA 4.123 4.123 4.354 -0.231 RESID 339 (I): C 181.302 181.302 173.030 8.272 RESID 339 (I): CA 59.768 59.768 59.601 0.167 RESID 339 (I): CB 41.252 41.252 42.344 -1.092 RESID 339 (I): H 8.522 8.522 8.933 -0.411 RESID 340 (Q): N 120.384 120.384 127.062 -6.678 RESID 340 (Q): HA 4.335 4.335 4.991 -0.656 RESID 340 (Q): C 179.377 179.377 174.778 4.599 RESID 340 (Q): CA 53.739 53.739 53.897 -0.158 RESID 340 (Q): CB 32.179 32.179 31.360 0.819 RESID 340 (Q): H 7.720 7.720 8.222 -0.502 RESID 341 (C): N 125.463 125.463 128.316 -2.853 RESID 341 (C): HA 4.036 4.036 4.958 -0.922 RESID 341 (C): C 178.269 178.269 176.434 1.835 RESID 341 (C): CA 60.992 60.992 58.817 2.175 RESID 341 (C): CB 32.346 32.346 28.189 4.157 RESID 341 (C): H 8.292 8.292 8.961 -0.669 RESID 342 (H): N 126.611 126.611 128.568 -1.957 RESID 342 (H): HA 4.128 4.128 4.278 -0.150 RESID 342 (H): CA 57.556 57.556 57.733 -0.177 RESID 342 (H): CB 29.945 29.945 30.985 -1.040 RESID 342 (H): H 8.722 8.722 8.268 0.454 RESID 343 (K): N 124.049 124.049 116.486 7.563 RESID 343 (K): HA 3.940 3.940 3.866 0.074 RESID 343 (K): C 176.701 176.701 175.866 0.835 RESID 343 (K): CA 56.155 56.155 56.301 -0.146 RESID 343 (K): CB 33.033 33.033 32.527 0.506 RESID 343 (K): H 8.567 8.567 8.110 0.457 RESID 344 (A): N 130.751 130.751 127.859 2.892 RESID 344 (A): HA 3.733 3.733 3.076 0.657 RESID 344 (A): C 175.302 175.302 177.543 -2.241 RESID 344 (A): CA 53.917 53.917 53.675 0.242 RESID 344 (A): CB 18.206 18.206 18.374 -0.168 RESID 344 (A): H 8.363 8.363 8.490 -0.127 RESID 345 (N): N 114.094 114.094 116.044 -1.950 RESID 345 (N): HA 3.885 3.885 4.610 -0.725 RESID 345 (N): C 181.195 181.195 176.284 4.911 RESID 345 (N): CA 53.606 53.606 54.898 -1.292 RESID 345 (N): CB 37.443 37.443 38.438 -0.995 RESID 345 (N): H 8.292 8.292 8.410 -0.118 RESID 346 (C): N 121.417 121.417 118.456 2.961 RESID 346 (C): C 178.723 178.723 175.534 3.189 RESID 346 (C): H 7.283 7.283 7.611 -0.328 RESID 347 (Y): HA 4.212 4.212 4.280 -0.068 RESID 347 (Y): C 178.156 178.156 174.306 3.850 RESID 347 (Y): CA 56.478 56.478 59.134 -2.656 RESID 347 (Y): CB 37.446 37.446 35.577 1.869 RESID 347 (Y): H 7.923 7.923 8.125 -0.202 RESID 348 (T): N 122.674 122.674 117.031 5.643 RESID 348 (T): HA 3.806 3.806 4.743 -0.937 RESID 348 (T): C 182.343 182.343 173.294 9.049 RESID 348 (T): CA 64.932 64.932 62.029 2.903 RESID 348 (T): CB 68.772 68.772 70.464 -1.692 RESID 348 (T): H 8.421 8.421 7.897 0.524 RESID 349 (A): N 130.177 130.177 130.119 0.058 RESID 349 (A): HA 4.967 4.967 5.348 -0.381 RESID 349 (A): C 176.955 176.955 176.246 0.709 RESID 349 (A): CA 49.997 49.997 50.617 -0.620 RESID 349 (A): CB 23.467 23.467 21.144 2.323 RESID 349 (A): H 8.856 8.856 9.091 -0.235 RESID 350 (F): N 113.053 113.053 118.976 -5.923 RESID 350 (F): HA 5.525 5.525 4.748 0.777 RESID 350 (F): C 177.894 177.894 173.488 4.406 RESID 350 (F): CA 53.625 53.625 56.164 -2.539 RESID 350 (F): CB 39.459 39.459 40.898 -1.439 RESID 350 (F): H 7.912 7.912 8.780 -0.868 RESID 351 (H): N 118.497 118.497 119.612 -1.115 RESID 351 (H): HA 4.892 4.892 4.956 -0.064 RESID 351 (H): C 176.371 176.371 176.685 -0.314 RESID 351 (H): CA 58.019 58.019 55.725 2.294 RESID 351 (H): CB 31.716 31.716 30.448 1.268 RESID 351 (H): H 9.335 9.335 8.304 1.031 RESID 352 (V): N 124.407 124.407 122.039 2.368 RESID 352 (V): HA 3.476 3.476 3.789 -0.313 RESID 352 (V): C 175.305 175.305 178.019 -2.714 RESID 352 (V): CA 67.359 67.359 67.116 0.243 RESID 352 (V): CB 31.627 31.627 31.651 -0.024 RESID 352 (V): H 8.654 8.654 8.524 0.130 RESID 353 (T): N 111.166 111.166 115.470 -4.304 RESID 353 (T): HA 3.997 3.997 4.086 -0.089 RESID 353 (T): C 175.010 175.010 176.520 -1.510 RESID 353 (T): CA 65.008 65.008 65.762 -0.754 RESID 353 (T): CB 67.830 67.830 68.756 -0.926 RESID 353 (T): H 8.370 8.370 8.253 0.117 RESID 354 (C): N 120.975 120.975 119.311 1.664 RESID 354 (C): HA 3.762 3.762 4.307 -0.545 RESID 354 (C): C 175.912 175.912 177.122 -1.210 RESID 354 (C): CA 63.372 63.372 62.482 0.890 RESID 354 (C): CB 29.076 29.076 25.802 3.274 RESID 354 (C): H 6.668 6.668 8.495 -1.827 RESID 355 (A): N 123.247 123.247 122.878 0.369 RESID 355 (A): HA 3.511 3.511 4.126 -0.615 RESID 355 (A): C 174.031 174.031 179.508 -5.477 RESID 355 (A): CA 55.045 55.045 54.996 0.049 RESID 355 (A): CB 19.962 19.962 18.877 1.085 RESID 355 (A): H 8.481 8.481 7.946 0.535 RESID 356 (Q): N 118.150 118.150 117.836 0.314 RESID 356 (Q): HA 4.003 4.003 4.016 -0.013 RESID 356 (Q): C 173.755 173.755 178.638 -4.883 RESID 356 (Q): CA 58.728 58.728 58.698 0.030 RESID 356 (Q): CB 28.196 28.196 28.802 -0.606 RESID 356 (Q): H 8.055 8.055 8.243 -0.188 RESID 357 (K): N 120.248 120.248 117.784 2.464 RESID 357 (K): HA 3.866 3.866 4.260 -0.394 RESID 357 (K): C 175.624 175.624 177.881 -2.257 RESID 357 (K): CA 58.989 58.989 57.275 1.714 RESID 357 (K): CB 32.377 32.377 32.482 -0.105 RESID 357 (K): H 7.628 7.628 8.007 -0.379 RESID 358 (A): N 118.343 118.343 120.675 -2.332 RESID 358 (A): HA 4.138 4.138 4.250 -0.112 RESID 358 (A): C 176.132 176.132 178.171 -2.039 RESID 358 (A): CA 52.263 52.263 53.469 -1.206 RESID 358 (A): CB 19.690 19.690 19.877 -0.187 RESID 358 (A): H 7.558 7.558 7.469 0.089 RESID 359 (G): N 107.058 107.058 107.093 -0.035 RESID 359 (G): C 178.221 178.221 173.387 4.834 RESID 359 (G): CA 46.323 46.323 44.778 1.545 RESID 359 (G): H 7.481 7.481 8.273 -0.792 RESID 360 (L): N 118.335 118.335 116.280 2.055 RESID 360 (L): HA 4.002 4.002 4.971 -0.969 RESID 360 (L): C 176.917 176.917 176.057 0.860 RESID 360 (L): CA 54.926 54.926 52.888 2.038 RESID 360 (L): CB 39.949 39.949 43.493 -3.544 RESID 360 (L): H 7.502 7.502 7.288 0.214 RESID 361 (Y): N 124.191 124.191 120.701 3.490 RESID 361 (Y): HA 4.024 4.024 4.493 -0.469 RESID 361 (Y): C 178.584 178.584 175.162 3.422 RESID 361 (Y): CA 59.385 59.385 59.206 0.179 RESID 361 (Y): CB 39.068 39.068 39.670 -0.603 RESID 361 (Y): H 9.307 9.307 8.737 0.570 RESID 362 (M): N 127.473 127.473 128.146 -0.673 RESID 362 (M): HA 4.953 4.953 4.595 0.358 RESID 362 (M): C 179.342 179.342 174.454 4.888 RESID 362 (M): CA 54.918 54.918 54.102 0.816 RESID 362 (M): CB 35.857 35.857 34.246 1.611 RESID 362 (M): H 7.575 7.575 7.866 -0.291 RESID 363 (K): N 124.429 124.429 126.989 -2.560 RESID 363 (K): HA 4.339 4.339 4.378 -0.039 RESID 363 (K): C 178.541 178.541 175.004 3.537 RESID 363 (K): CA 54.939 54.939 56.776 -1.837 RESID 363 (K): CB 35.977 35.977 33.953 2.024 RESID 363 (K): H 8.575 8.575 7.907 0.668 RESID 364 (M): N 123.350 123.350 120.818 2.532 RESID 364 (M): HA 4.801 4.801 4.689 0.112 RESID 364 (M): C 178.016 178.016 174.446 3.570 RESID 364 (M): CA 54.111 54.111 55.642 -1.531 RESID 364 (M): H 8.484 8.484 8.530 -0.046 RESID 365 (E): N 121.319 121.319 122.676 -1.357 RESID 365 (E): H 8.193 8.193 8.756 -0.563 RESID 366 (P): HA 4.665 4.665 4.457 0.208 RESID 366 (P): C 176.742 176.742 176.162 0.580 RESID 366 (P): CA 62.524 62.524 62.337 0.187 RESID 366 (P): CB 32.125 32.125 31.987 0.138 RESID 367 (V): N 122.754 122.754 118.423 4.331 RESID 367 (V): HA 4.105 4.105 4.359 -0.254 RESID 367 (V): C 178.435 178.435 174.626 3.809 RESID 367 (V): CA 61.529 61.529 60.478 1.051 RESID 367 (V): CB 34.057 34.057 35.506 -1.449 RESID 367 (V): H 8.509 8.509 8.465 0.044 RESID 368 (K): N 126.381 126.381 125.369 1.012 RESID 368 (K): HA 4.180 4.180 4.268 -0.088 RESID 368 (K): C 177.499 177.499 176.399 1.100 RESID 368 (K): CA 56.047 56.047 56.099 -0.051 RESID 368 (K): CB 33.313 33.313 33.892 -0.579 RESID 368 (K): H 8.379 8.379 8.158 0.221 RESID 369 (E): N 123.927 123.927 114.184 9.743 RESID 369 (E): HA 4.246 4.246 4.059 0.187 RESID 369 (E): C 177.861 177.861 175.153 2.708 RESID 369 (E): CA 55.596 55.596 57.651 -2.055 RESID 369 (E): CB 31.289 31.289 29.481 1.808 RESID 369 (E): H 8.355 8.355 8.338 0.017 RESID 370 (L): N 124.406 124.406 119.378 5.028 RESID 370 (L): HA 4.356 4.356 4.616 -0.260 RESID 370 (L): C 176.026 176.026 176.188 -0.162 RESID 370 (L): CA 55.223 55.223 55.761 -0.538 RESID 370 (L): CB 42.061 42.061 44.614 -2.553 RESID 370 (L): H 8.419 8.419 8.847 -0.428 RESID 371 (T): N 114.722 114.722 112.914 1.808 RESID 371 (T): HA 4.306 4.306 4.647 -0.341 RESID 371 (T): C 178.158 178.158 175.151 3.007 RESID 371 (T): CA 61.196 61.196 61.237 -0.041 RESID 371 (T): CB 70.416 70.416 71.162 -0.745 RESID 371 (T): H 7.966 7.966 7.434 0.531 RESID 372 (G): N 111.711 111.711 109.077 2.634 RESID 372 (G): C 178.512 178.512 174.496 4.016 RESID 372 (G): CA 46.227 46.227 45.716 0.511 RESID 372 (G): H 8.565 8.565 8.389 0.176 RESID 373 (G): N 108.771 108.771 109.088 -0.317 RESID 373 (G): C 178.999 178.999 174.286 4.713 RESID 373 (G): CA 45.287 45.287 44.536 0.751 RESID 373 (G): H 8.227 8.227 7.583 0.644 RESID 374 (G): N 108.901 108.901 113.973 -5.072 RESID 374 (G): C 179.721 179.721 172.902 6.819 RESID 374 (G): CA 44.987 44.987 44.615 0.372 RESID 374 (G): H 7.876 7.876 8.220 -0.344 RESID 375 (T): N 114.505 114.505 114.045 0.460 RESID 375 (T): HA 4.450 4.450 4.518 -0.068 RESID 375 (T): C 178.997 178.997 172.728 6.269 RESID 375 (T): CA 61.900 61.900 61.114 0.786 RESID 375 (T): CB 70.047 70.047 70.275 -0.228 RESID 375 (T): H 8.112 8.112 8.057 0.055 RESID 376 (T): N 118.054 118.054 114.751 3.303 RESID 376 (T): HA 4.302 4.302 4.721 -0.419 RESID 376 (T): C 180.403 180.403 173.151 7.252 RESID 376 (T): CA 61.114 61.114 59.575 1.539 RESID 376 (T): CB 70.422 70.422 70.494 -0.072 RESID 376 (T): H 8.259 8.259 8.081 0.178 RESID 377 (F): N 122.009 122.009 119.441 2.568 RESID 377 (F): HA 4.910 4.910 4.760 0.150 RESID 377 (F): C 177.972 177.972 174.649 3.323 RESID 377 (F): CA 57.227 57.227 58.279 -1.052 RESID 377 (F): CB 40.873 40.873 41.724 -0.851 RESID 377 (F): H 8.351 8.351 8.297 0.054 RESID 378 (S): N 117.853 117.853 116.399 1.454 RESID 378 (S): HA 4.493 4.493 4.712 -0.219 RESID 378 (S): C 180.063 180.063 172.134 7.929 RESID 378 (S): CA 57.276 57.276 57.584 -0.308 RESID 378 (S): CB 64.612 64.612 65.527 -0.915 RESID 378 (S): H 8.519 8.519 7.802 0.717 RESID 379 (V): N 120.162 120.162 120.522 -0.360 RESID 379 (V): HA 4.441 4.441 4.323 0.118 RESID 379 (V): C 178.192 178.192 174.752 3.440 RESID 379 (V): CA 61.369 61.369 61.455 -0.086 RESID 379 (V): CB 33.944 33.944 35.433 -1.489 RESID 379 (V): H 8.277 8.277 8.406 -0.129 RESID 380 (R): N 126.538 126.538 124.256 2.282 RESID 380 (R): HA 4.430 4.430 4.624 -0.194 RESID 380 (R): C 177.524 177.524 174.830 2.694 RESID 380 (R): CA 54.744 54.744 54.788 -0.045 RESID 380 (R): CB 32.635 32.635 32.075 0.560 RESID 380 (R): H 8.727 8.727 8.265 0.462 RESID 381 (K): N 126.485 126.485 125.430 1.055 RESID 381 (K): HA 4.613 4.613 4.487 0.126 RESID 381 (K): C 178.050 178.050 175.996 2.054 RESID 381 (K): CA 56.325 56.325 55.994 0.331 RESID 381 (K): CB 33.149 33.149 33.849 -0.700 RESID 381 (K): H 8.636 8.636 8.552 0.084 RESID 382 (T): N 120.767 120.767 120.427 0.340 RESID 382 (T): HA 3.791 3.791 4.303 -0.512 RESID 382 (T): C 181.578 181.578 172.989 8.589 RESID 382 (T): CA 61.703 61.703 61.672 0.031 RESID 382 (T): CB 70.771 70.771 69.109 1.662 RESID 382 (T): H 8.544 8.544 7.802 0.742 RESID 383 (A): N 126.390 126.390 126.885 -0.495 RESID 383 (A): HA 5.358 5.358 4.459 0.899 RESID 383 (A): C 178.931 178.931 175.827 3.104 RESID 383 (A): CA 50.669 50.669 51.240 -0.571 RESID 383 (A): CB 24.682 24.682 20.581 4.101 RESID 383 (A): H 7.981 7.981 7.922 0.059 RESID 384 (Y): N 116.182 116.182 119.983 -3.801 RESID 384 (Y): HA 5.920 5.920 4.847 1.073 RESID 384 (Y): C 177.384 177.384 176.372 1.012 RESID 384 (Y): CA 56.234 56.234 56.926 -0.692 RESID 384 (Y): CB 43.201 43.201 41.142 2.059 RESID 384 (Y): H 7.899 7.899 8.296 -0.397 RESID 385 (C): N 121.146 121.146 118.711 2.435 RESID 385 (C): HA 4.312 4.312 4.179 0.133 RESID 385 (C): C 178.543 178.543 176.222 2.321 RESID 385 (C): CA 58.293 58.293 58.178 0.115 RESID 385 (C): CB 29.815 29.815 29.194 0.622 RESID 385 (C): H 9.855 9.855 8.551 1.304 RESID 386 (D): N 115.334 115.334 120.013 -4.679 RESID 386 (D): HA 3.946 3.946 4.575 -0.629 RESID 386 (D): C 175.510 175.510 176.637 -1.127 RESID 386 (D): CA 57.118 57.118 56.293 0.825 RESID 386 (D): CB 40.495 40.495 41.231 -0.736 RESID 386 (D): H 7.657 7.657 8.373 -0.716 RESID 387 (V): N 119.872 119.872 112.567 7.305 RESID 387 (V): HA 3.579 3.579 4.118 -0.539 RESID 387 (V): C 176.437 176.437 175.723 0.714 RESID 387 (V): CA 64.272 64.272 62.011 2.261 RESID 387 (V): CB 31.798 31.798 30.453 1.345 RESID 387 (V): H 7.601 7.601 7.387 0.214 RESID 388 (H): N 119.244 119.244 119.901 -0.657 RESID 388 (H): HA 4.632 4.632 4.479 0.153 RESID 388 (H): C 180.644 180.644 176.580 4.064 RESID 388 (H): CA 56.212 56.212 59.400 -3.188 RESID 388 (H): CB 31.774 31.774 31.577 0.197 RESID 388 (H): H 7.385 7.385 7.596 -0.211 RESID 389 (T): N 117.899 117.899 115.109 2.790 RESID 389 (T): HA 3.733 3.733 4.259 -0.526 RESID 389 (T): C 181.155 181.155 174.139 7.016 RESID 389 (T): CA 61.844 61.844 65.814 -3.970 RESID 389 (T): CB 70.285 70.285 66.492 3.793 RESID 389 (T): H 7.133 7.133 8.079 -0.946 RESID 390 (P): HA 4.192 4.192 4.412 -0.220 RESID 390 (P): CA 61.509 61.509 64.977 -3.468 RESID 390 (P): CB 30.773 30.773 30.525 0.248 RESID 391 (P): HA 4.220 4.220 4.297 -0.077 RESID 391 (P): C 175.949 175.949 177.715 -1.766 RESID 391 (P): CA 63.032 63.032 63.278 -0.246 RESID 391 (P): CB 31.983 31.983 32.016 -0.032 RESID 392 (G): N 109.626 109.626 108.663 0.963 RESID 392 (G): C 179.223 179.223 174.495 4.728 RESID 392 (G): CA 45.359 45.359 46.060 -0.701 RESID 392 (G): H 8.367 8.367 7.867 0.500 RESID 393 (S): N 115.675 115.675 115.376 0.299 RESID 393 (S): HA 4.354 4.354 4.610 -0.256 RESID 393 (S): C 179.569 179.569 174.805 4.764 RESID 393 (S): CA 58.521 58.521 57.948 0.573 RESID 393 (S): CB 63.913 63.913 64.183 -0.270 RESID 393 (S): H 8.022 8.022 8.499 -0.477 N HA C CA CB H RESID 318 (I): 1.237 -0.097 4.664 0.332 1.044 0.219 RESID 319 (P): ----- 0.005 ----- -2.809 0.194 ----- RESID 320 (P): ----- -0.312 1.433 0.217 1.926 ----- RESID 321 (A): -1.646 -0.095 -1.854 0.833 -0.609 0.533 RESID 322 (R): -0.595 -0.119 -0.018 -1.053 -0.098 0.255 RESID 323 (W): 0.519 -0.286 1.757 3.527 2.120 0.327 RESID 324 (K): -2.654 -0.511 3.921 1.008 1.593 -0.272 RESID 325 (L): -3.112 -0.159 0.580 -0.307 0.869 -0.013 RESID 326 (T): -0.376 -0.568 8.020 1.313 -0.513 -0.131 RESID 327 (C): 4.465 -0.890 -0.136 0.978 2.109 -0.496 RESID 328 (Y): 8.015 -0.066 2.275 -0.045 -0.288 0.951 RESID 329 (L): 5.396 -0.588 -0.333 1.071 0.532 0.920 RESID 330 (C): 1.145 -0.010 4.611 0.915 -0.753 0.620 RESID 331 (K): -1.109 -0.489 3.175 1.210 -3.343 -0.555 RESID 332 (Q): -1.705 -0.005 3.274 -0.487 0.546 0.211 RESID 333 (K): -1.147 -0.067 -2.399 1.158 0.115 -0.024 RESID 334 (G): -7.183 ----- 5.193 -0.723 ----- -0.429 RESID 335 (V): -3.007 0.513 0.953 -3.309 3.067 -0.264 RESID 336 (G): 2.768 ----- 7.180 -1.552 ----- -0.148 RESID 337 (A): -2.813 -0.602 -1.029 1.844 -0.571 0.259 RESID 338 (S): 1.342 -0.055 8.004 0.177 -0.771 -0.013 RESID 339 (I): 0.066 -0.231 8.272 0.167 -1.092 -0.411 RESID 340 (Q): -6.678 -0.656 4.599 -0.158 0.819 -0.502 RESID 341 (C): -2.853 -0.922 1.835 2.175 4.157 -0.669 RESID 342 (H): -1.957 -0.150 ----- -0.177 -1.040 0.454 RESID 343 (K): 7.563 0.074 0.835 -0.146 0.506 0.457 RESID 344 (A): 2.892 0.657 -2.241 0.242 -0.168 -0.127 RESID 345 (N): -1.950 -0.725 4.911 -1.292 -0.995 -0.118 RESID 346 (C): 2.961 ----- 3.189 ----- ----- -0.328 RESID 347 (Y): ----- -0.068 3.850 -2.656 1.869 -0.202 RESID 348 (T): 5.643 -0.937 9.049 2.903 -1.692 0.524 RESID 349 (A): 0.058 -0.381 0.709 -0.620 2.323 -0.235 RESID 350 (F): -5.923 0.777 4.406 -2.539 -1.439 -0.868 RESID 351 (H): -1.115 -0.064 -0.314 2.294 1.268 1.031 RESID 352 (V): 2.368 -0.313 -2.714 0.243 -0.024 0.130 RESID 353 (T): -4.304 -0.089 -1.510 -0.754 -0.926 0.117 RESID 354 (C): 1.664 -0.545 -1.210 0.890 3.274 -1.827 RESID 355 (A): 0.369 -0.615 -5.477 0.049 1.085 0.535 RESID 356 (Q): 0.314 -0.013 -4.883 0.030 -0.606 -0.188 RESID 357 (K): 2.464 -0.394 -2.257 1.714 -0.105 -0.379 RESID 358 (A): -2.332 -0.112 -2.039 -1.206 -0.187 0.089 RESID 359 (G): -0.035 ----- 4.834 1.545 ----- -0.792 RESID 360 (L): 2.055 -0.969 0.860 2.038 -3.544 0.214 RESID 361 (Y): 3.490 -0.469 3.422 0.179 -0.603 0.570 RESID 362 (M): -0.673 0.358 4.888 0.816 1.611 -0.291 RESID 363 (K): -2.560 -0.039 3.537 -1.837 2.024 0.668 RESID 364 (M): 2.532 0.112 3.570 -1.531 ----- -0.046 RESID 365 (E): -1.357 ----- ----- ----- ----- -0.563 RESID 366 (P): ----- 0.208 0.580 0.187 0.138 ----- RESID 367 (V): 4.331 -0.254 3.809 1.051 -1.449 0.044 RESID 368 (K): 1.012 -0.088 1.100 -0.051 -0.579 0.221 RESID 369 (E): 9.743 0.187 2.708 -2.055 1.808 0.017 RESID 370 (L): 5.028 -0.260 -0.162 -0.538 -2.553 -0.428 RESID 371 (T): 1.808 -0.341 3.007 -0.041 -0.745 0.531 RESID 372 (G): 2.634 ----- 4.016 0.511 ----- 0.176 RESID 373 (G): -0.317 ----- 4.713 0.751 ----- 0.644 RESID 374 (G): -5.072 ----- 6.819 0.372 ----- -0.344 RESID 375 (T): 0.460 -0.068 6.269 0.786 -0.228 0.055 RESID 376 (T): 3.303 -0.419 7.252 1.539 -0.072 0.178 RESID 377 (F): 2.568 0.150 3.323 -1.052 -0.851 0.054 RESID 378 (S): 1.454 -0.219 7.929 -0.308 -0.915 0.717 RESID 379 (V): -0.360 0.118 3.440 -0.086 -1.489 -0.129 RESID 380 (R): 2.282 -0.194 2.694 -0.045 0.560 0.462 RESID 381 (K): 1.055 0.126 2.054 0.331 -0.700 0.084 RESID 382 (T): 0.340 -0.512 8.589 0.031 1.662 0.742 RESID 383 (A): -0.495 0.899 3.104 -0.571 4.101 0.059 RESID 384 (Y): -3.801 1.073 1.012 -0.692 2.059 -0.397 RESID 385 (C): 2.435 0.133 2.321 0.115 0.622 1.304 RESID 386 (D): -4.679 -0.629 -1.127 0.825 -0.736 -0.716 RESID 387 (V): 7.305 -0.539 0.714 2.261 1.345 0.214 RESID 388 (H): -0.657 0.153 4.064 -3.188 0.197 -0.211 RESID 389 (T): 2.790 -0.526 7.016 -3.970 3.793 -0.946 RESID 390 (P): ----- -0.220 ----- -3.468 0.248 ----- RESID 391 (P): ----- -0.077 -1.766 -0.246 -0.032 ----- RESID 392 (G): 0.963 ----- 4.728 -0.701 ----- 0.500 RESID 393 (S): 0.299 -0.256 4.764 0.573 -0.270 -0.477 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 71 Average Difference: -0.536 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 82 Average Difference: 0.148 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 4.140 ppm Count: 73 Average Difference: -2.563 +/- 3.274 ppm DATA CS_STAT_INFO CA RMS: 1.450 ppm Count: 75 Average Difference: 0.012 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 1.589 ppm Count: 67 Average Difference: -0.283 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 72 Average Difference: -0.024 +/- 0.520 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 122.852 -2.751 RESID 317 (N): HA 4.501 4.501 5.062 -0.561 RESID 317 (N): C 179.015 179.015 173.832 5.183 RESID 317 (N): CA 53.191 53.191 53.557 -0.366 RESID 317 (N): CB 38.650 38.650 39.744 -1.094 RESID 317 (N): H 8.415 8.415 8.608 -0.193 RESID 318 (I): N 122.869 122.869 120.111 2.758 RESID 318 (I): HA 4.250 4.250 4.541 -0.291 RESID 318 (I): C 179.506 179.506 174.572 4.934 RESID 318 (I): CA 58.332 58.332 58.364 -0.032 RESID 318 (I): CB 38.713 38.713 38.435 0.278 RESID 318 (I): H 7.924 7.924 8.148 -0.224 RESID 319 (P): HA 4.359 4.359 4.191 0.168 RESID 319 (P): CA 61.487 61.487 65.531 -4.044 RESID 319 (P): CB 30.960 30.960 29.535 1.425 RESID 320 (P): HA 3.968 3.968 4.383 -0.415 RESID 320 (P): C 176.730 176.730 175.799 0.931 RESID 320 (P): CA 62.874 62.874 62.330 0.544 RESID 320 (P): CB 31.948 31.948 30.466 1.482 RESID 321 (A): N 123.469 123.469 118.867 4.602 RESID 321 (A): HA 3.952 3.952 4.461 -0.509 RESID 321 (A): C 175.208 175.208 176.972 -1.764 RESID 321 (A): CA 52.876 52.876 52.392 0.485 RESID 321 (A): CB 18.896 18.896 18.963 -0.067 RESID 321 (A): H 8.108 8.108 7.306 0.802 RESID 322 (R): N 118.725 118.725 119.586 -0.861 RESID 322 (R): HA 3.943 3.943 4.127 -0.184 RESID 322 (R): C 176.870 176.870 176.702 0.168 RESID 322 (R): CA 56.737 56.737 57.240 -0.503 RESID 322 (R): CB 30.230 30.230 30.706 -0.476 RESID 322 (R): H 8.077 8.077 7.471 0.606 RESID 323 (W): N 120.113 120.113 118.274 1.839 RESID 323 (W): HA 4.471 4.471 4.626 -0.155 RESID 323 (W): C 177.322 177.322 175.733 1.589 RESID 323 (W): CA 57.143 57.143 55.306 1.837 RESID 323 (W): CB 29.192 29.192 26.519 2.673 RESID 323 (W): H 7.634 7.634 7.407 0.227 RESID 324 (K): N 121.400 121.400 122.293 -0.893 RESID 324 (K): HA 3.951 3.951 4.549 -0.598 RESID 324 (K): C 179.457 179.457 175.503 3.954 RESID 324 (K): CA 56.502 56.502 55.988 0.514 RESID 324 (K): CB 32.867 32.867 32.915 -0.048 RESID 324 (K): H 7.735 7.735 8.434 -0.699 RESID 325 (L): N 121.064 121.064 121.154 -0.090 RESID 325 (L): HA 4.141 4.141 4.637 -0.496 RESID 325 (L): C 176.781 176.781 176.896 -0.115 RESID 325 (L): CA 54.574 54.574 54.132 0.442 RESID 325 (L): CB 42.252 42.252 42.913 -0.662 RESID 325 (L): H 7.708 7.708 7.792 -0.084 RESID 326 (T): N 117.252 117.252 112.919 4.333 RESID 326 (T): HA 3.935 3.935 4.562 -0.627 RESID 326 (T): C 180.854 180.854 173.323 7.531 RESID 326 (T): CA 61.977 61.977 61.071 0.906 RESID 326 (T): CB 70.166 70.166 70.751 -0.585 RESID 326 (T): H 7.915 7.915 8.041 -0.126 RESID 327 (C): N 127.254 127.254 123.684 3.570 RESID 327 (C): HA 4.324 4.324 5.098 -0.774 RESID 327 (C): C 175.898 175.898 176.991 -1.093 RESID 327 (C): CA 57.928 57.928 56.974 0.955 RESID 327 (C): CB 31.298 31.298 28.020 3.278 RESID 327 (C): H 8.055 8.055 8.608 -0.553 RESID 328 (Y): N 129.752 129.752 126.870 2.882 RESID 328 (Y): HA 4.488 4.488 4.506 -0.018 RESID 328 (Y): C 178.625 178.625 176.231 2.394 RESID 328 (Y): CA 58.951 58.951 59.699 -0.748 RESID 328 (Y): CB 37.712 37.712 38.131 -0.419 RESID 328 (Y): H 9.082 9.082 8.730 0.352 RESID 329 (L): N 124.057 124.057 119.477 4.580 RESID 329 (L): HA 3.749 3.749 4.324 -0.575 RESID 329 (L): C 176.268 176.268 176.646 -0.378 RESID 329 (L): CA 56.514 56.514 54.475 2.039 RESID 329 (L): CB 42.975 42.975 41.926 1.048 RESID 329 (L): H 8.140 8.140 7.470 0.670 RESID 330 (C): N 117.734 117.734 116.807 0.927 RESID 330 (C): HA 4.741 4.741 4.806 -0.064 RESID 330 (C): C 177.769 177.769 172.947 4.822 RESID 330 (C): CA 58.459 58.459 57.564 0.895 RESID 330 (C): CB 30.918 30.918 31.460 -0.542 RESID 330 (C): H 7.971 7.971 7.251 0.720 RESID 331 (K): N 118.437 118.437 120.458 -2.021 RESID 331 (K): HA 3.980 3.980 4.458 -0.478 RESID 331 (K): C 178.178 178.178 175.519 2.659 RESID 331 (K): CA 57.520 57.520 56.480 1.040 RESID 331 (K): CB 29.278 29.278 32.602 -3.324 RESID 331 (K): H 7.842 7.842 8.393 -0.551 RESID 332 (Q): N 118.445 118.445 118.945 -0.500 RESID 332 (Q): HA 4.574 4.574 4.619 -0.045 RESID 332 (Q): C 177.619 177.619 174.835 2.784 RESID 332 (Q): CA 54.362 54.362 54.485 -0.123 RESID 332 (Q): CB 31.843 31.843 28.805 3.038 RESID 332 (Q): H 8.306 8.306 8.124 0.182 RESID 333 (K): N 122.851 122.851 124.908 -2.057 RESID 333 (K): HA 4.222 4.222 4.214 0.008 RESID 333 (K): C 175.456 175.456 177.141 -1.685 RESID 333 (K): CA 57.729 57.729 56.651 1.078 RESID 333 (K): CB 32.925 32.925 31.355 1.570 RESID 333 (K): H 8.545 8.545 8.493 0.052 RESID 334 (G): N 107.216 107.216 113.224 -6.008 RESID 334 (G): C 180.017 180.017 173.034 6.983 RESID 334 (G): CA 45.559 45.559 45.248 0.311 RESID 334 (G): H 8.348 8.348 8.206 0.142 RESID 335 (V): N 117.437 117.437 123.154 -5.717 RESID 335 (V): HA 4.133 4.133 4.270 -0.137 RESID 335 (V): C 177.439 177.439 174.992 2.447 RESID 335 (V): CA 61.502 61.502 63.309 -1.807 RESID 335 (V): CB 33.563 33.563 33.450 0.113 RESID 335 (V): H 7.867 7.867 8.362 -0.495 RESID 336 (G): N 110.723 110.723 110.116 0.607 RESID 336 (G): C 180.088 180.088 173.354 6.734 RESID 336 (G): CA 44.344 44.344 46.097 -1.753 RESID 336 (G): H 8.186 8.186 8.600 -0.414 RESID 337 (A): N 122.643 122.643 125.598 -2.955 RESID 337 (A): HA 4.193 4.193 4.717 -0.524 RESID 337 (A): C 175.274 175.274 176.116 -0.842 RESID 337 (A): CA 52.904 52.904 50.975 1.929 RESID 337 (A): CB 19.677 19.677 20.319 -0.642 RESID 337 (A): H 8.269 8.269 7.992 0.277 RESID 338 (S): N 117.644 117.644 116.711 0.933 RESID 338 (S): HA 4.775 4.775 4.834 -0.059 RESID 338 (S): C 180.923 180.923 173.067 7.856 RESID 338 (S): CA 57.406 57.406 57.376 0.030 RESID 338 (S): CB 65.388 65.388 65.389 -0.001 RESID 338 (S): H 8.415 8.415 8.413 0.002 RESID 339 (I): N 121.240 121.240 123.036 -1.796 RESID 339 (I): HA 4.123 4.123 4.518 -0.395 RESID 339 (I): C 181.302 181.302 173.533 7.769 RESID 339 (I): CA 59.768 59.768 59.302 0.466 RESID 339 (I): CB 41.252 41.252 41.865 -0.613 RESID 339 (I): H 8.522 8.522 8.987 -0.465 RESID 340 (Q): N 120.384 120.384 125.830 -5.446 RESID 340 (Q): HA 4.335 4.335 5.120 -0.785 RESID 340 (Q): C 179.377 179.377 174.860 4.517 RESID 340 (Q): CA 53.739 53.739 54.221 -0.482 RESID 340 (Q): CB 32.179 32.179 31.217 0.962 RESID 340 (Q): H 7.720 7.720 8.284 -0.564 RESID 341 (C): N 125.463 125.463 127.465 -2.002 RESID 341 (C): HA 4.036 4.036 4.896 -0.860 RESID 341 (C): C 178.269 178.269 176.370 1.899 RESID 341 (C): CA 60.992 60.992 59.171 1.821 RESID 341 (C): CB 32.346 32.346 27.737 4.609 RESID 341 (C): H 8.292 8.292 8.803 -0.511 RESID 342 (H): N 126.611 126.611 128.659 -2.048 RESID 342 (H): HA 4.128 4.128 4.341 -0.213 RESID 342 (H): CA 57.556 57.556 58.346 -0.790 RESID 342 (H): CB 29.945 29.945 31.282 -1.337 RESID 342 (H): H 8.722 8.722 8.281 0.441 RESID 343 (K): N 124.049 124.049 118.801 5.248 RESID 343 (K): HA 3.940 3.940 4.004 -0.064 RESID 343 (K): C 176.701 176.701 176.638 0.063 RESID 343 (K): CA 56.155 56.155 56.490 -0.335 RESID 343 (K): CB 33.033 33.033 31.284 1.749 RESID 343 (K): H 8.567 8.567 8.256 0.311 RESID 344 (A): N 130.751 130.751 127.205 3.546 RESID 344 (A): HA 3.733 3.733 3.112 0.621 RESID 344 (A): C 175.302 175.302 178.226 -2.924 RESID 344 (A): CA 53.917 53.917 54.063 -0.146 RESID 344 (A): CB 18.206 18.206 18.306 -0.100 RESID 344 (A): H 8.363 8.363 8.555 -0.192 RESID 345 (N): N 114.094 114.094 115.937 -1.843 RESID 345 (N): HA 3.885 3.885 4.592 -0.707 RESID 345 (N): C 181.195 181.195 176.440 4.755 RESID 345 (N): CA 53.606 53.606 55.058 -1.452 RESID 345 (N): CB 37.443 37.443 38.706 -1.263 RESID 345 (N): H 8.292 8.292 8.489 -0.197 RESID 346 (C): N 121.417 121.417 118.192 3.225 RESID 346 (C): C 178.723 178.723 175.306 3.417 RESID 346 (C): H 7.283 7.283 7.784 -0.501 RESID 347 (Y): HA 4.212 4.212 4.242 -0.030 RESID 347 (Y): C 178.156 178.156 174.520 3.636 RESID 347 (Y): CA 56.478 56.478 59.184 -2.706 RESID 347 (Y): CB 37.446 37.446 35.770 1.677 RESID 347 (Y): H 7.923 7.923 8.115 -0.192 RESID 348 (T): N 122.674 122.674 115.411 7.263 RESID 348 (T): HA 3.806 3.806 4.729 -0.923 RESID 348 (T): C 182.343 182.343 173.349 8.994 RESID 348 (T): CA 64.932 64.932 61.709 3.223 RESID 348 (T): CB 68.772 68.772 71.350 -2.578 RESID 348 (T): H 8.421 8.421 7.762 0.659 RESID 349 (A): N 130.177 130.177 126.814 3.363 RESID 349 (A): HA 4.967 4.967 5.466 -0.499 RESID 349 (A): C 176.955 176.955 176.118 0.837 RESID 349 (A): CA 49.997 49.997 50.681 -0.684 RESID 349 (A): CB 23.467 23.467 21.806 1.661 RESID 349 (A): H 8.856 8.856 8.764 0.092 RESID 350 (F): N 113.053 113.053 118.639 -5.586 RESID 350 (F): HA 5.525 5.525 4.838 0.687 RESID 350 (F): C 177.894 177.894 173.724 4.170 RESID 350 (F): CA 53.625 53.625 56.473 -2.848 RESID 350 (F): CB 39.459 39.459 41.200 -1.741 RESID 350 (F): H 7.912 7.912 8.932 -1.020 RESID 351 (H): N 118.497 118.497 119.949 -1.452 RESID 351 (H): HA 4.892 4.892 4.807 0.085 RESID 351 (H): C 176.371 176.371 177.137 -0.766 RESID 351 (H): CA 58.019 58.019 57.104 0.915 RESID 351 (H): CB 31.716 31.716 29.930 1.786 RESID 351 (H): H 9.335 9.335 8.515 0.820 RESID 352 (V): N 124.407 124.407 121.942 2.465 RESID 352 (V): HA 3.476 3.476 3.776 -0.300 RESID 352 (V): C 175.305 175.305 177.828 -2.523 RESID 352 (V): CA 67.359 67.359 66.704 0.655 RESID 352 (V): CB 31.627 31.627 31.593 0.034 RESID 352 (V): H 8.654 8.654 7.997 0.657 RESID 353 (T): N 111.166 111.166 114.599 -3.433 RESID 353 (T): HA 3.997 3.997 4.052 -0.055 RESID 353 (T): C 175.010 175.010 175.892 -0.882 RESID 353 (T): CA 65.008 65.008 65.194 -0.185 RESID 353 (T): CB 67.830 67.830 68.189 -0.359 RESID 353 (T): H 8.370 8.370 8.421 -0.051 RESID 354 (C): N 120.975 120.975 119.663 1.312 RESID 354 (C): HA 3.762 3.762 4.102 -0.340 RESID 354 (C): C 175.912 175.912 177.121 -1.209 RESID 354 (C): CA 63.372 63.372 62.953 0.419 RESID 354 (C): CB 29.076 29.076 25.758 3.318 RESID 354 (C): H 6.668 6.668 8.658 -1.990 RESID 355 (A): N 123.247 123.247 123.021 0.226 RESID 355 (A): HA 3.511 3.511 4.050 -0.539 RESID 355 (A): C 174.031 174.031 179.467 -5.436 RESID 355 (A): CA 55.045 55.045 55.203 -0.158 RESID 355 (A): CB 19.962 19.962 18.737 1.225 RESID 355 (A): H 8.481 8.481 8.048 0.433 RESID 356 (Q): N 118.150 118.150 117.790 0.360 RESID 356 (Q): HA 4.003 4.003 4.005 -0.002 RESID 356 (Q): C 173.755 173.755 178.626 -4.871 RESID 356 (Q): CA 58.728 58.728 58.579 0.149 RESID 356 (Q): CB 28.196 28.196 28.793 -0.597 RESID 356 (Q): H 8.055 8.055 7.868 0.187 RESID 357 (K): N 120.248 120.248 118.514 1.734 RESID 357 (K): HA 3.866 3.866 4.172 -0.306 RESID 357 (K): C 175.624 175.624 178.151 -2.527 RESID 357 (K): CA 58.989 58.989 58.063 0.925 RESID 357 (K): CB 32.377 32.377 32.486 -0.109 RESID 357 (K): H 7.628 7.628 7.994 -0.366 RESID 358 (A): N 118.343 118.343 119.741 -1.398 RESID 358 (A): HA 4.138 4.138 4.236 -0.098 RESID 358 (A): C 176.132 176.132 178.611 -2.479 RESID 358 (A): CA 52.263 52.263 53.479 -1.216 RESID 358 (A): CB 19.690 19.690 19.410 0.280 RESID 358 (A): H 7.558 7.558 7.616 -0.058 RESID 359 (G): N 107.058 107.058 105.724 1.334 RESID 359 (G): C 178.221 178.221 174.684 3.537 RESID 359 (G): CA 46.323 46.323 44.919 1.404 RESID 359 (G): H 7.481 7.481 8.228 -0.747 RESID 360 (L): N 118.335 118.335 116.613 1.722 RESID 360 (L): HA 4.002 4.002 4.437 -0.435 RESID 360 (L): C 176.917 176.917 176.906 0.011 RESID 360 (L): CA 54.926 54.926 54.923 0.003 RESID 360 (L): CB 39.949 39.949 42.290 -2.341 RESID 360 (L): H 7.502 7.502 7.210 0.292 RESID 361 (Y): N 124.191 124.191 120.149 4.042 RESID 361 (Y): HA 4.024 4.024 4.528 -0.504 RESID 361 (Y): C 178.584 178.584 175.066 3.518 RESID 361 (Y): CA 59.385 59.385 59.236 0.149 RESID 361 (Y): CB 39.068 39.068 40.019 -0.951 RESID 361 (Y): H 9.307 9.307 8.668 0.639 RESID 362 (M): N 127.473 127.473 126.820 0.653 RESID 362 (M): HA 4.953 4.953 4.702 0.251 RESID 362 (M): C 179.342 179.342 174.311 5.031 RESID 362 (M): CA 54.918 54.918 54.253 0.665 RESID 362 (M): CB 35.857 35.857 35.474 0.383 RESID 362 (M): H 7.575 7.575 7.798 -0.223 RESID 363 (K): N 124.429 124.429 125.066 -0.637 RESID 363 (K): HA 4.339 4.339 4.523 -0.184 RESID 363 (K): C 178.541 178.541 174.621 3.920 RESID 363 (K): CA 54.939 54.939 54.905 0.034 RESID 363 (K): CB 35.977 35.977 35.657 0.320 RESID 363 (K): H 8.575 8.575 8.815 -0.240 RESID 364 (M): N 123.350 123.350 120.434 2.916 RESID 364 (M): HA 4.801 4.801 4.733 0.068 RESID 364 (M): C 178.016 178.016 174.443 3.573 RESID 364 (M): CA 54.111 54.111 55.452 -1.341 RESID 364 (M): H 8.484 8.484 8.567 -0.083 RESID 365 (E): N 121.319 121.319 123.144 -1.825 RESID 365 (E): H 8.193 8.193 8.892 -0.699 RESID 366 (P): HA 4.665 4.665 4.385 0.280 RESID 366 (P): C 176.742 176.742 176.651 0.091 RESID 366 (P): CA 62.524 62.524 62.807 -0.283 RESID 366 (P): CB 32.125 32.125 32.104 0.021 RESID 367 (V): N 122.754 122.754 120.274 2.480 RESID 367 (V): HA 4.105 4.105 4.436 -0.331 RESID 367 (V): C 178.435 178.435 175.363 3.072 RESID 367 (V): CA 61.529 61.529 61.026 0.503 RESID 367 (V): CB 34.057 34.057 33.839 0.218 RESID 367 (V): H 8.509 8.509 8.024 0.485 RESID 368 (K): N 126.381 126.381 126.704 -0.323 RESID 368 (K): HA 4.180 4.180 4.579 -0.399 RESID 368 (K): C 177.499 177.499 175.214 2.285 RESID 368 (K): CA 56.047 56.047 54.955 1.092 RESID 368 (K): CB 33.313 33.313 32.506 0.807 RESID 368 (K): H 8.379 8.379 8.803 -0.424 RESID 369 (E): N 123.927 123.927 119.024 4.903 RESID 369 (E): HA 4.246 4.246 4.086 0.160 RESID 369 (E): C 177.861 177.861 176.125 1.736 RESID 369 (E): CA 55.596 55.596 57.431 -1.835 RESID 369 (E): CB 31.289 31.289 30.302 0.987 RESID 369 (E): H 8.355 8.355 8.737 -0.382 RESID 370 (L): N 124.406 124.406 119.699 4.707 RESID 370 (L): HA 4.356 4.356 4.172 0.184 RESID 370 (L): C 176.026 176.026 177.111 -1.085 RESID 370 (L): CA 55.223 55.223 57.041 -1.818 RESID 370 (L): CB 42.061 42.061 42.707 -0.646 RESID 370 (L): H 8.419 8.419 8.566 -0.147 RESID 371 (T): N 114.722 114.722 113.088 1.634 RESID 371 (T): HA 4.306 4.306 4.422 -0.116 RESID 371 (T): C 178.158 178.158 174.293 3.865 RESID 371 (T): CA 61.196 61.196 62.157 -0.961 RESID 371 (T): CB 70.416 70.416 68.360 2.056 RESID 371 (T): H 7.966 7.966 7.726 0.240 RESID 372 (G): N 111.711 111.711 115.574 -3.863 RESID 372 (G): C 178.512 178.512 173.617 4.895 RESID 372 (G): CA 46.227 46.227 45.846 0.381 RESID 372 (G): H 8.565 8.565 8.310 0.255 RESID 373 (G): N 108.771 108.771 109.928 -1.157 RESID 373 (G): C 178.999 178.999 174.395 4.604 RESID 373 (G): CA 45.287 45.287 45.632 -0.345 RESID 373 (G): H 8.227 8.227 7.900 0.327 RESID 374 (G): N 108.901 108.901 109.129 -0.228 RESID 374 (G): C 179.721 179.721 173.038 6.683 RESID 374 (G): CA 44.987 44.987 44.015 0.972 RESID 374 (G): H 7.876 7.876 8.101 -0.225 RESID 375 (T): N 114.505 114.505 114.371 0.134 RESID 375 (T): HA 4.450 4.450 4.499 -0.049 RESID 375 (T): C 178.997 178.997 172.906 6.091 RESID 375 (T): CA 61.900 61.900 60.974 0.926 RESID 375 (T): CB 70.047 70.047 69.323 0.724 RESID 375 (T): H 8.112 8.112 7.976 0.136 RESID 376 (T): N 118.054 118.054 116.997 1.057 RESID 376 (T): HA 4.302 4.302 3.766 0.536 RESID 376 (T): C 180.403 180.403 173.597 6.806 RESID 376 (T): CA 61.114 61.114 62.964 -1.849 RESID 376 (T): CB 70.422 70.422 68.751 1.671 RESID 376 (T): H 8.259 8.259 8.206 0.053 RESID 377 (F): N 122.009 122.009 119.455 2.554 RESID 377 (F): HA 4.910 4.910 4.517 0.393 RESID 377 (F): C 177.972 177.972 175.411 2.561 RESID 377 (F): CA 57.227 57.227 58.188 -0.961 RESID 377 (F): CB 40.873 40.873 38.391 2.482 RESID 377 (F): H 8.351 8.351 8.062 0.289 RESID 378 (S): N 117.853 117.853 118.684 -0.831 RESID 378 (S): HA 4.493 4.493 4.671 -0.178 RESID 378 (S): C 180.063 180.063 172.149 7.914 RESID 378 (S): CA 57.276 57.276 57.903 -0.627 RESID 378 (S): CB 64.612 64.612 64.413 0.199 RESID 378 (S): H 8.519 8.519 8.684 -0.165 RESID 379 (V): N 120.162 120.162 120.348 -0.186 RESID 379 (V): HA 4.441 4.441 4.405 0.036 RESID 379 (V): C 178.192 178.192 174.387 3.805 RESID 379 (V): CA 61.369 61.369 61.388 -0.019 RESID 379 (V): CB 33.944 33.944 34.377 -0.432 RESID 379 (V): H 8.277 8.277 8.372 -0.095 RESID 380 (R): N 126.538 126.538 125.511 1.027 RESID 380 (R): HA 4.430 4.430 4.531 -0.101 RESID 380 (R): C 177.524 177.524 174.703 2.821 RESID 380 (R): CA 54.744 54.744 55.712 -0.968 RESID 380 (R): CB 32.635 32.635 32.256 0.379 RESID 380 (R): H 8.727 8.727 8.580 0.147 RESID 381 (K): N 126.485 126.485 126.087 0.398 RESID 381 (K): HA 4.613 4.613 4.601 0.012 RESID 381 (K): C 178.050 178.050 175.370 2.680 RESID 381 (K): CA 56.325 56.325 55.371 0.954 RESID 381 (K): CB 33.149 33.149 36.079 -2.930 RESID 381 (K): H 8.636 8.636 8.550 0.086 RESID 382 (T): N 120.767 120.767 118.002 2.765 RESID 382 (T): HA 3.791 3.791 4.439 -0.648 RESID 382 (T): C 181.578 181.578 171.911 9.667 RESID 382 (T): CA 61.703 61.703 61.513 0.190 RESID 382 (T): CB 70.771 70.771 71.724 -0.953 RESID 382 (T): H 8.544 8.544 8.301 0.243 RESID 383 (A): N 126.390 126.390 125.194 1.196 RESID 383 (A): HA 5.358 5.358 4.894 0.464 RESID 383 (A): C 178.931 178.931 174.853 4.078 RESID 383 (A): CA 50.669 50.669 51.500 -0.831 RESID 383 (A): CB 24.682 24.682 22.392 2.290 RESID 383 (A): H 7.981 7.981 8.379 -0.398 RESID 384 (Y): N 116.182 116.182 119.219 -3.037 RESID 384 (Y): HA 5.920 5.920 5.021 0.899 RESID 384 (Y): C 177.384 177.384 176.262 1.122 RESID 384 (Y): CA 56.234 56.234 56.649 -0.415 RESID 384 (Y): CB 43.201 43.201 41.610 1.591 RESID 384 (Y): H 7.899 7.899 8.040 -0.141 RESID 385 (C): N 121.146 121.146 119.174 1.972 RESID 385 (C): HA 4.312 4.312 3.929 0.383 RESID 385 (C): C 178.543 178.543 176.298 2.245 RESID 385 (C): CA 58.293 58.293 58.472 -0.179 RESID 385 (C): CB 29.815 29.815 28.681 1.134 RESID 385 (C): H 9.855 9.855 8.651 1.204 RESID 386 (D): N 115.334 115.334 121.246 -5.912 RESID 386 (D): HA 3.946 3.946 4.407 -0.461 RESID 386 (D): C 175.510 175.510 177.496 -1.986 RESID 386 (D): CA 57.118 57.118 56.903 0.215 RESID 386 (D): CB 40.495 40.495 41.213 -0.718 RESID 386 (D): H 7.657 7.657 8.121 -0.464 RESID 387 (V): N 119.872 119.872 112.176 7.696 RESID 387 (V): HA 3.579 3.579 4.070 -0.491 RESID 387 (V): C 176.437 176.437 175.779 0.658 RESID 387 (V): CA 64.272 64.272 62.581 1.690 RESID 387 (V): CB 31.798 31.798 30.492 1.306 RESID 387 (V): H 7.601 7.601 7.552 0.049 RESID 388 (H): N 119.244 119.244 118.181 1.063 RESID 388 (H): HA 4.632 4.632 4.633 -0.001 RESID 388 (H): C 180.644 180.644 176.057 4.587 RESID 388 (H): CA 56.212 56.212 57.772 -1.560 RESID 388 (H): CB 31.774 31.774 32.053 -0.279 RESID 388 (H): H 7.385 7.385 7.849 -0.464 RESID 389 (T): N 117.899 117.899 115.440 2.459 RESID 389 (T): HA 3.733 3.733 4.462 -0.729 RESID 389 (T): C 181.155 181.155 174.283 6.872 RESID 389 (T): CA 61.844 61.844 65.360 -3.516 RESID 389 (T): CB 70.285 70.285 67.371 2.914 RESID 389 (T): H 7.133 7.133 7.666 -0.533 RESID 390 (P): HA 4.192 4.192 4.377 -0.185 RESID 390 (P): CA 61.509 61.509 64.472 -2.963 RESID 390 (P): CB 30.773 30.773 30.388 0.385 RESID 391 (P): HA 4.220 4.220 4.405 -0.185 RESID 391 (P): C 175.949 175.949 176.953 -1.004 RESID 391 (P): CA 63.032 63.032 62.331 0.701 RESID 391 (P): CB 31.983 31.983 31.956 0.027 RESID 392 (G): N 109.626 109.626 106.455 3.171 RESID 392 (G): C 179.223 179.223 174.675 4.548 RESID 392 (G): CA 45.359 45.359 44.854 0.505 RESID 392 (G): H 8.367 8.367 8.281 0.086 RESID 393 (S): N 115.675 115.675 119.921 -4.246 RESID 393 (S): HA 4.354 4.354 4.046 0.308 RESID 393 (S): C 179.569 179.569 174.114 5.455 RESID 393 (S): CA 58.521 58.521 60.254 -1.733 RESID 393 (S): CB 63.913 63.913 62.645 1.268 RESID 393 (S): H 8.022 8.022 8.583 -0.561 N HA C CA CB H RESID 318 (I): 2.758 -0.291 4.934 -0.032 0.278 -0.224 RESID 319 (P): ----- 0.168 ----- -4.044 1.425 ----- RESID 320 (P): ----- -0.415 0.931 0.544 1.482 ----- RESID 321 (A): 4.602 -0.509 -1.764 0.485 -0.067 0.802 RESID 322 (R): -0.861 -0.184 0.168 -0.503 -0.476 0.606 RESID 323 (W): 1.839 -0.155 1.589 1.837 2.673 0.227 RESID 324 (K): -0.893 -0.598 3.954 0.514 -0.048 -0.699 RESID 325 (L): -0.090 -0.496 -0.115 0.442 -0.662 -0.084 RESID 326 (T): 4.333 -0.627 7.531 0.906 -0.585 -0.126 RESID 327 (C): 3.570 -0.774 -1.093 0.955 3.278 -0.553 RESID 328 (Y): 2.882 -0.018 2.394 -0.748 -0.419 0.352 RESID 329 (L): 4.580 -0.575 -0.378 2.039 1.048 0.670 RESID 330 (C): 0.927 -0.064 4.822 0.895 -0.542 0.720 RESID 331 (K): -2.021 -0.478 2.659 1.040 -3.324 -0.551 RESID 332 (Q): -0.500 -0.045 2.784 -0.123 3.038 0.182 RESID 333 (K): -2.057 0.008 -1.685 1.078 1.570 0.052 RESID 334 (G): -6.008 ----- 6.983 0.311 ----- 0.142 RESID 335 (V): -5.717 -0.137 2.447 -1.807 0.113 -0.495 RESID 336 (G): 0.607 ----- 6.734 -1.753 ----- -0.414 RESID 337 (A): -2.955 -0.524 -0.842 1.929 -0.642 0.277 RESID 338 (S): 0.933 -0.059 7.856 0.030 -0.001 0.002 RESID 339 (I): -1.796 -0.395 7.769 0.466 -0.613 -0.465 RESID 340 (Q): -5.446 -0.785 4.517 -0.482 0.962 -0.564 RESID 341 (C): -2.002 -0.860 1.899 1.821 4.609 -0.511 RESID 342 (H): -2.048 -0.213 ----- -0.790 -1.337 0.441 RESID 343 (K): 5.248 -0.064 0.063 -0.335 1.749 0.311 RESID 344 (A): 3.546 0.621 -2.924 -0.146 -0.100 -0.192 RESID 345 (N): -1.843 -0.707 4.755 -1.452 -1.263 -0.197 RESID 346 (C): 3.225 ----- 3.417 ----- ----- -0.501 RESID 347 (Y): ----- -0.030 3.636 -2.706 1.677 -0.192 RESID 348 (T): 7.263 -0.923 8.994 3.223 -2.578 0.659 RESID 349 (A): 3.363 -0.499 0.837 -0.684 1.661 0.092 RESID 350 (F): -5.586 0.687 4.170 -2.848 -1.741 -1.020 RESID 351 (H): -1.452 0.085 -0.766 0.915 1.786 0.820 RESID 352 (V): 2.465 -0.300 -2.523 0.655 0.034 0.657 RESID 353 (T): -3.433 -0.055 -0.882 -0.185 -0.359 -0.051 RESID 354 (C): 1.312 -0.340 -1.209 0.419 3.318 -1.990 RESID 355 (A): 0.226 -0.539 -5.436 -0.158 1.225 0.433 RESID 356 (Q): 0.360 -0.002 -4.871 0.149 -0.597 0.187 RESID 357 (K): 1.734 -0.306 -2.527 0.925 -0.109 -0.366 RESID 358 (A): -1.398 -0.098 -2.479 -1.216 0.280 -0.058 RESID 359 (G): 1.334 ----- 3.537 1.404 ----- -0.747 RESID 360 (L): 1.722 -0.435 0.011 0.003 -2.341 0.292 RESID 361 (Y): 4.042 -0.504 3.518 0.149 -0.951 0.639 RESID 362 (M): 0.653 0.251 5.031 0.665 0.383 -0.223 RESID 363 (K): -0.637 -0.184 3.920 0.034 0.320 -0.240 RESID 364 (M): 2.916 0.068 3.573 -1.341 ----- -0.083 RESID 365 (E): -1.825 ----- ----- ----- ----- -0.699 RESID 366 (P): ----- 0.280 0.091 -0.283 0.021 ----- RESID 367 (V): 2.480 -0.331 3.072 0.503 0.218 0.485 RESID 368 (K): -0.323 -0.399 2.285 1.092 0.807 -0.424 RESID 369 (E): 4.903 0.160 1.736 -1.835 0.987 -0.382 RESID 370 (L): 4.707 0.184 -1.085 -1.818 -0.646 -0.147 RESID 371 (T): 1.634 -0.116 3.865 -0.961 2.056 0.240 RESID 372 (G): -3.863 ----- 4.895 0.381 ----- 0.255 RESID 373 (G): -1.157 ----- 4.604 -0.345 ----- 0.327 RESID 374 (G): -0.228 ----- 6.683 0.972 ----- -0.225 RESID 375 (T): 0.134 -0.049 6.091 0.926 0.724 0.136 RESID 376 (T): 1.057 0.536 6.806 -1.849 1.671 0.053 RESID 377 (F): 2.554 0.393 2.561 -0.961 2.482 0.289 RESID 378 (S): -0.831 -0.178 7.914 -0.627 0.199 -0.165 RESID 379 (V): -0.186 0.036 3.805 -0.019 -0.432 -0.095 RESID 380 (R): 1.027 -0.101 2.821 -0.968 0.379 0.147 RESID 381 (K): 0.398 0.012 2.680 0.954 -2.930 0.086 RESID 382 (T): 2.765 -0.648 9.667 0.190 -0.953 0.243 RESID 383 (A): 1.196 0.464 4.078 -0.831 2.290 -0.398 RESID 384 (Y): -3.037 0.899 1.122 -0.415 1.591 -0.141 RESID 385 (C): 1.972 0.383 2.245 -0.179 1.134 1.204 RESID 386 (D): -5.912 -0.461 -1.986 0.215 -0.718 -0.464 RESID 387 (V): 7.696 -0.491 0.658 1.690 1.306 0.049 RESID 388 (H): 1.063 -0.001 4.587 -1.560 -0.279 -0.464 RESID 389 (T): 2.459 -0.729 6.872 -3.516 2.914 -0.533 RESID 390 (P): ----- -0.185 ----- -2.963 0.385 ----- RESID 391 (P): ----- -0.185 -1.004 0.701 0.027 ----- RESID 392 (G): 3.171 ----- 4.548 0.505 ----- 0.086 RESID 393 (S): -4.246 0.308 5.455 -1.733 1.268 -0.561 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 71 Average Difference: -0.487 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 82 Average Difference: 0.180 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 4.187 ppm Count: 73 Average Difference: -2.551 +/- 3.343 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 75 Average Difference: 0.142 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 67 Average Difference: -0.411 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 72 Average Difference: 0.045 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 119.187 0.914 RESID 317 (N): HA 4.501 4.501 4.832 -0.331 RESID 317 (N): C 179.015 179.015 175.058 3.957 RESID 317 (N): CA 53.191 53.191 53.343 -0.152 RESID 317 (N): CB 38.650 38.650 40.089 -1.439 RESID 317 (N): H 8.415 8.415 8.063 0.352 RESID 318 (I): N 122.869 122.869 121.741 1.128 RESID 318 (I): HA 4.250 4.250 4.035 0.215 RESID 318 (I): C 179.506 179.506 174.770 4.736 RESID 318 (I): CA 58.332 58.332 60.952 -2.620 RESID 318 (I): CB 38.713 38.713 36.394 2.319 RESID 318 (I): H 7.924 7.924 8.051 -0.127 RESID 319 (P): HA 4.359 4.359 4.325 0.034 RESID 319 (P): CA 61.487 61.487 64.927 -3.439 RESID 319 (P): CB 30.960 30.960 31.027 -0.067 RESID 320 (P): HA 3.968 3.968 4.220 -0.252 RESID 320 (P): C 176.730 176.730 175.446 1.284 RESID 320 (P): CA 62.874 62.874 63.187 -0.313 RESID 320 (P): CB 31.948 31.948 30.848 1.100 RESID 321 (A): N 123.469 123.469 127.442 -3.973 RESID 321 (A): HA 3.952 3.952 3.523 0.429 RESID 321 (A): C 175.208 175.208 176.679 -1.471 RESID 321 (A): CA 52.876 52.876 51.881 0.995 RESID 321 (A): CB 18.896 18.896 19.379 -0.483 RESID 321 (A): H 8.108 8.108 8.076 0.032 RESID 322 (R): N 118.725 118.725 121.541 -2.816 RESID 322 (R): HA 3.943 3.943 4.300 -0.357 RESID 322 (R): C 176.870 176.870 175.284 1.586 RESID 322 (R): CA 56.737 56.737 55.569 1.168 RESID 322 (R): CB 30.230 30.230 28.998 1.232 RESID 322 (R): H 8.077 8.077 8.470 -0.393 RESID 323 (W): N 120.113 120.113 122.102 -1.989 RESID 323 (W): HA 4.471 4.471 4.912 -0.441 RESID 323 (W): C 177.322 177.322 175.612 1.710 RESID 323 (W): CA 57.143 57.143 53.890 3.253 RESID 323 (W): CB 29.192 29.192 27.620 1.572 RESID 323 (W): H 7.634 7.634 7.556 0.078 RESID 324 (K): N 121.400 121.400 121.075 0.325 RESID 324 (K): HA 3.951 3.951 4.722 -0.771 RESID 324 (K): C 179.457 179.457 175.211 4.246 RESID 324 (K): CA 56.502 56.502 55.572 0.930 RESID 324 (K): CB 32.867 32.867 35.288 -2.421 RESID 324 (K): H 7.735 7.735 7.807 -0.072 RESID 325 (L): N 121.064 121.064 120.019 1.045 RESID 325 (L): HA 4.141 4.141 4.799 -0.658 RESID 325 (L): C 176.781 176.781 176.112 0.669 RESID 325 (L): CA 54.574 54.574 54.880 -0.306 RESID 325 (L): CB 42.252 42.252 43.664 -1.412 RESID 325 (L): H 7.708 7.708 8.352 -0.644 RESID 326 (T): N 117.252 117.252 116.104 1.148 RESID 326 (T): HA 3.935 3.935 4.665 -0.730 RESID 326 (T): C 180.854 180.854 173.920 6.934 RESID 326 (T): CA 61.977 61.977 61.007 0.970 RESID 326 (T): CB 70.166 70.166 71.122 -0.956 RESID 326 (T): H 7.915 7.915 8.110 -0.195 RESID 327 (C): N 127.254 127.254 123.350 3.904 RESID 327 (C): HA 4.324 4.324 4.922 -0.598 RESID 327 (C): C 175.898 175.898 176.253 -0.355 RESID 327 (C): CA 57.928 57.928 58.629 -0.701 RESID 327 (C): CB 31.298 31.298 28.475 2.823 RESID 327 (C): H 8.055 8.055 8.774 -0.719 RESID 328 (Y): N 129.752 129.752 121.471 8.281 RESID 328 (Y): HA 4.488 4.488 4.705 -0.217 RESID 328 (Y): C 178.625 178.625 176.394 2.231 RESID 328 (Y): CA 58.951 58.951 59.368 -0.417 RESID 328 (Y): CB 37.712 37.712 38.523 -0.811 RESID 328 (Y): H 9.082 9.082 8.641 0.441 RESID 329 (L): N 124.057 124.057 120.533 3.524 RESID 329 (L): HA 3.749 3.749 4.106 -0.357 RESID 329 (L): C 176.268 176.268 177.137 -0.869 RESID 329 (L): CA 56.514 56.514 54.736 1.778 RESID 329 (L): CB 42.975 42.975 42.213 0.762 RESID 329 (L): H 8.140 8.140 7.742 0.398 RESID 330 (C): N 117.734 117.734 113.439 4.295 RESID 330 (C): HA 4.741 4.741 4.859 -0.118 RESID 330 (C): C 177.769 177.769 172.802 4.967 RESID 330 (C): CA 58.459 58.459 56.781 1.678 RESID 330 (C): CB 30.918 30.918 31.528 -0.610 RESID 330 (C): H 7.971 7.971 7.267 0.704 RESID 331 (K): N 118.437 118.437 116.809 1.628 RESID 331 (K): HA 3.980 3.980 4.549 -0.569 RESID 331 (K): C 178.178 178.178 175.926 2.252 RESID 331 (K): CA 57.520 57.520 56.157 1.363 RESID 331 (K): CB 29.278 29.278 32.014 -2.736 RESID 331 (K): H 7.842 7.842 8.225 -0.383 RESID 332 (Q): N 118.445 118.445 119.362 -0.917 RESID 332 (Q): HA 4.574 4.574 4.624 -0.050 RESID 332 (Q): C 177.619 177.619 175.085 2.534 RESID 332 (Q): CA 54.362 54.362 54.370 -0.007 RESID 332 (Q): CB 31.843 31.843 28.717 3.126 RESID 332 (Q): H 8.306 8.306 7.970 0.336 RESID 333 (K): N 122.851 122.851 123.043 -0.192 RESID 333 (K): HA 4.222 4.222 4.233 -0.011 RESID 333 (K): C 175.456 175.456 177.258 -1.802 RESID 333 (K): CA 57.729 57.729 56.972 0.757 RESID 333 (K): CB 32.925 32.925 31.994 0.931 RESID 333 (K): H 8.545 8.545 8.441 0.104 RESID 334 (G): N 107.216 107.216 113.002 -5.786 RESID 334 (G): C 180.017 180.017 173.511 6.506 RESID 334 (G): CA 45.559 45.559 45.124 0.435 RESID 334 (G): H 8.348 8.348 8.741 -0.393 RESID 335 (V): N 117.437 117.437 122.925 -5.488 RESID 335 (V): HA 4.133 4.133 4.203 -0.070 RESID 335 (V): C 177.439 177.439 176.031 1.408 RESID 335 (V): CA 61.502 61.502 62.019 -0.517 RESID 335 (V): CB 33.563 33.563 32.539 1.024 RESID 335 (V): H 7.867 7.867 8.443 -0.576 RESID 336 (G): N 110.723 110.723 109.680 1.043 RESID 336 (G): C 180.088 180.088 173.322 6.766 RESID 336 (G): CA 44.344 44.344 45.924 -1.580 RESID 336 (G): H 8.186 8.186 8.564 -0.378 RESID 337 (A): N 122.643 122.643 125.003 -2.360 RESID 337 (A): HA 4.193 4.193 4.812 -0.619 RESID 337 (A): C 175.274 175.274 176.106 -0.832 RESID 337 (A): CA 52.904 52.904 51.533 1.371 RESID 337 (A): CB 19.677 19.677 20.660 -0.983 RESID 337 (A): H 8.269 8.269 7.959 0.310 RESID 338 (S): N 117.644 117.644 116.996 0.648 RESID 338 (S): HA 4.775 4.775 5.133 -0.358 RESID 338 (S): C 180.923 180.923 173.333 7.590 RESID 338 (S): CA 57.406 57.406 57.072 0.334 RESID 338 (S): CB 65.388 65.388 65.388 0.001 RESID 338 (S): H 8.415 8.415 8.415 -0.000 RESID 339 (I): N 121.240 121.240 121.201 0.039 RESID 339 (I): HA 4.123 4.123 4.341 -0.218 RESID 339 (I): C 181.302 181.302 173.249 8.053 RESID 339 (I): CA 59.768 59.768 60.381 -0.613 RESID 339 (I): CB 41.252 41.252 41.771 -0.519 RESID 339 (I): H 8.522 8.522 8.946 -0.424 RESID 340 (Q): N 120.384 120.384 125.147 -4.763 RESID 340 (Q): HA 4.335 4.335 4.957 -0.622 RESID 340 (Q): C 179.377 179.377 174.708 4.669 RESID 340 (Q): CA 53.739 53.739 54.351 -0.612 RESID 340 (Q): CB 32.179 32.179 31.568 0.611 RESID 340 (Q): H 7.720 7.720 8.239 -0.519 RESID 341 (C): N 125.463 125.463 125.976 -0.513 RESID 341 (C): HA 4.036 4.036 4.796 -0.760 RESID 341 (C): C 178.269 178.269 176.397 1.872 RESID 341 (C): CA 60.992 60.992 59.367 1.625 RESID 341 (C): CB 32.346 32.346 27.813 4.533 RESID 341 (C): H 8.292 8.292 8.588 -0.296 RESID 342 (H): N 126.611 126.611 129.261 -2.650 RESID 342 (H): HA 4.128 4.128 4.370 -0.242 RESID 342 (H): CA 57.556 57.556 57.336 0.220 RESID 342 (H): CB 29.945 29.945 30.647 -0.702 RESID 342 (H): H 8.722 8.722 8.679 0.043 RESID 343 (K): N 124.049 124.049 117.341 6.708 RESID 343 (K): HA 3.940 3.940 3.934 0.006 RESID 343 (K): C 176.701 176.701 176.846 -0.145 RESID 343 (K): CA 56.155 56.155 56.432 -0.277 RESID 343 (K): CB 33.033 33.033 32.206 0.827 RESID 343 (K): H 8.567 8.567 8.158 0.409 RESID 344 (A): N 130.751 130.751 128.600 2.151 RESID 344 (A): HA 3.733 3.733 3.261 0.472 RESID 344 (A): C 175.302 175.302 177.685 -2.383 RESID 344 (A): CA 53.917 53.917 53.833 0.084 RESID 344 (A): CB 18.206 18.206 18.447 -0.241 RESID 344 (A): H 8.363 8.363 8.500 -0.137 RESID 345 (N): N 114.094 114.094 116.024 -1.930 RESID 345 (N): HA 3.885 3.885 4.601 -0.716 RESID 345 (N): C 181.195 181.195 176.447 4.748 RESID 345 (N): CA 53.606 53.606 55.064 -1.458 RESID 345 (N): CB 37.443 37.443 38.719 -1.276 RESID 345 (N): H 8.292 8.292 8.469 -0.177 RESID 346 (C): N 121.417 121.417 118.387 3.030 RESID 346 (C): C 178.723 178.723 175.794 2.929 RESID 346 (C): H 7.283 7.283 7.771 -0.488 RESID 347 (Y): HA 4.212 4.212 4.277 -0.065 RESID 347 (Y): C 178.156 178.156 174.366 3.790 RESID 347 (Y): CA 56.478 56.478 58.945 -2.467 RESID 347 (Y): CB 37.446 37.446 35.893 1.553 RESID 347 (Y): H 7.923 7.923 8.109 -0.186 RESID 348 (T): N 122.674 122.674 116.443 6.231 RESID 348 (T): HA 3.806 3.806 4.702 -0.896 RESID 348 (T): C 182.343 182.343 173.550 8.793 RESID 348 (T): CA 64.932 64.932 61.232 3.700 RESID 348 (T): CB 68.772 68.772 70.829 -2.057 RESID 348 (T): H 8.421 8.421 7.793 0.628 RESID 349 (A): N 130.177 130.177 127.543 2.634 RESID 349 (A): HA 4.967 4.967 5.191 -0.224 RESID 349 (A): C 176.955 176.955 175.909 1.046 RESID 349 (A): CA 49.997 49.997 51.002 -1.004 RESID 349 (A): CB 23.467 23.467 21.381 2.086 RESID 349 (A): H 8.856 8.856 8.682 0.174 RESID 350 (F): N 113.053 113.053 119.091 -6.038 RESID 350 (F): HA 5.525 5.525 4.950 0.575 RESID 350 (F): C 177.894 177.894 173.527 4.367 RESID 350 (F): CA 53.625 53.625 55.730 -2.105 RESID 350 (F): CB 39.459 39.459 40.567 -1.108 RESID 350 (F): H 7.912 7.912 8.901 -0.989 RESID 351 (H): N 118.497 118.497 118.041 0.456 RESID 351 (H): HA 4.892 4.892 5.034 -0.142 RESID 351 (H): C 176.371 176.371 176.754 -0.383 RESID 351 (H): CA 58.019 58.019 55.174 2.845 RESID 351 (H): CB 31.716 31.716 31.725 -0.009 RESID 351 (H): H 9.335 9.335 8.583 0.752 RESID 352 (V): N 124.407 124.407 121.412 2.995 RESID 352 (V): HA 3.476 3.476 3.679 -0.203 RESID 352 (V): C 175.305 175.305 177.562 -2.257 RESID 352 (V): CA 67.359 67.359 67.227 0.132 RESID 352 (V): CB 31.627 31.627 31.816 -0.188 RESID 352 (V): H 8.654 8.654 8.194 0.460 RESID 353 (T): N 111.166 111.166 114.969 -3.803 RESID 353 (T): HA 3.997 3.997 3.984 0.013 RESID 353 (T): C 175.010 175.010 176.074 -1.064 RESID 353 (T): CA 65.008 65.008 66.384 -1.376 RESID 353 (T): CB 67.830 67.830 68.638 -0.808 RESID 353 (T): H 8.370 8.370 8.430 -0.060 RESID 354 (C): N 120.975 120.975 119.518 1.457 RESID 354 (C): HA 3.762 3.762 4.250 -0.488 RESID 354 (C): C 175.912 175.912 177.255 -1.343 RESID 354 (C): CA 63.372 63.372 62.526 0.846 RESID 354 (C): CB 29.076 29.076 25.925 3.151 RESID 354 (C): H 6.668 6.668 8.558 -1.890 RESID 355 (A): N 123.247 123.247 122.538 0.709 RESID 355 (A): HA 3.511 3.511 4.113 -0.602 RESID 355 (A): C 174.031 174.031 179.448 -5.417 RESID 355 (A): CA 55.045 55.045 54.796 0.249 RESID 355 (A): CB 19.962 19.962 18.926 1.036 RESID 355 (A): H 8.481 8.481 8.270 0.211 RESID 356 (Q): N 118.150 118.150 118.488 -0.338 RESID 356 (Q): HA 4.003 4.003 4.007 -0.004 RESID 356 (Q): C 173.755 173.755 178.573 -4.818 RESID 356 (Q): CA 58.728 58.728 58.811 -0.083 RESID 356 (Q): CB 28.196 28.196 28.866 -0.670 RESID 356 (Q): H 8.055 8.055 8.429 -0.374 RESID 357 (K): N 120.248 120.248 117.896 2.352 RESID 357 (K): HA 3.866 3.866 4.168 -0.302 RESID 357 (K): C 175.624 175.624 178.164 -2.540 RESID 357 (K): CA 58.989 58.989 57.808 1.181 RESID 357 (K): CB 32.377 32.377 32.685 -0.308 RESID 357 (K): H 7.628 7.628 8.138 -0.510 RESID 358 (A): N 118.343 118.343 120.025 -1.682 RESID 358 (A): HA 4.138 4.138 4.226 -0.088 RESID 358 (A): C 176.132 176.132 178.161 -2.029 RESID 358 (A): CA 52.263 52.263 53.211 -0.948 RESID 358 (A): CB 19.690 19.690 19.746 -0.056 RESID 358 (A): H 7.558 7.558 7.349 0.209 RESID 359 (G): N 107.058 107.058 107.068 -0.010 RESID 359 (G): C 178.221 178.221 173.537 4.684 RESID 359 (G): CA 46.323 46.323 44.937 1.386 RESID 359 (G): H 7.481 7.481 8.099 -0.618 RESID 360 (L): N 118.335 118.335 115.968 2.367 RESID 360 (L): HA 4.002 4.002 4.970 -0.968 RESID 360 (L): C 176.917 176.917 176.051 0.866 RESID 360 (L): CA 54.926 54.926 52.411 2.515 RESID 360 (L): CB 39.949 39.949 43.295 -3.346 RESID 360 (L): H 7.502 7.502 7.285 0.217 RESID 361 (Y): N 124.191 124.191 120.733 3.458 RESID 361 (Y): HA 4.024 4.024 4.536 -0.512 RESID 361 (Y): C 178.584 178.584 174.848 3.736 RESID 361 (Y): CA 59.385 59.385 59.146 0.239 RESID 361 (Y): CB 39.068 39.068 39.541 -0.473 RESID 361 (Y): H 9.307 9.307 8.757 0.550 RESID 362 (M): N 127.473 127.473 127.764 -0.291 RESID 362 (M): HA 4.953 4.953 4.552 0.401 RESID 362 (M): C 179.342 179.342 174.372 4.970 RESID 362 (M): CA 54.918 54.918 53.848 1.070 RESID 362 (M): CB 35.857 35.857 34.888 0.969 RESID 362 (M): H 7.575 7.575 7.857 -0.282 RESID 363 (K): N 124.429 124.429 125.498 -1.069 RESID 363 (K): HA 4.339 4.339 4.178 0.161 RESID 363 (K): C 178.541 178.541 175.509 3.032 RESID 363 (K): CA 54.939 54.939 56.123 -1.184 RESID 363 (K): CB 35.977 35.977 33.867 2.110 RESID 363 (K): H 8.575 8.575 7.909 0.666 RESID 364 (M): N 123.350 123.350 122.498 0.852 RESID 364 (M): HA 4.801 4.801 4.851 -0.050 RESID 364 (M): C 178.016 178.016 175.546 2.470 RESID 364 (M): CA 54.111 54.111 54.657 -0.546 RESID 364 (M): H 8.484 8.484 8.405 0.079 RESID 365 (E): N 121.319 121.319 121.065 0.254 RESID 365 (E): H 8.193 8.193 8.920 -0.727 RESID 366 (P): HA 4.665 4.665 4.381 0.284 RESID 366 (P): C 176.742 176.742 176.448 0.294 RESID 366 (P): CA 62.524 62.524 62.161 0.363 RESID 366 (P): CB 32.125 32.125 32.279 -0.154 RESID 367 (V): N 122.754 122.754 118.078 4.676 RESID 367 (V): HA 4.105 4.105 4.453 -0.348 RESID 367 (V): C 178.435 178.435 174.571 3.864 RESID 367 (V): CA 61.529 61.529 60.915 0.614 RESID 367 (V): CB 34.057 34.057 33.056 1.001 RESID 367 (V): H 8.509 8.509 8.637 -0.128 RESID 368 (K): N 126.381 126.381 125.096 1.285 RESID 368 (K): HA 4.180 4.180 4.743 -0.563 RESID 368 (K): C 177.499 177.499 176.628 0.871 RESID 368 (K): CA 56.047 56.047 54.795 1.252 RESID 368 (K): CB 33.313 33.313 34.270 -0.957 RESID 368 (K): H 8.379 8.379 8.038 0.341 RESID 369 (E): N 123.927 123.927 116.899 7.028 RESID 369 (E): HA 4.246 4.246 3.984 0.262 RESID 369 (E): C 177.861 177.861 177.603 0.258 RESID 369 (E): CA 55.596 55.596 57.081 -1.485 RESID 369 (E): CB 31.289 31.289 30.150 1.139 RESID 369 (E): H 8.355 8.355 8.265 0.089 RESID 370 (L): N 124.406 124.406 120.122 4.284 RESID 370 (L): HA 4.356 4.356 4.246 0.110 RESID 370 (L): C 176.026 176.026 177.177 -1.151 RESID 370 (L): CA 55.223 55.223 57.413 -2.190 RESID 370 (L): CB 42.061 42.061 42.341 -0.280 RESID 370 (L): H 8.419 8.419 8.475 -0.056 RESID 371 (T): N 114.722 114.722 112.815 1.907 RESID 371 (T): HA 4.306 4.306 4.411 -0.105 RESID 371 (T): C 178.158 178.158 174.211 3.947 RESID 371 (T): CA 61.196 61.196 62.272 -1.076 RESID 371 (T): CB 70.416 70.416 69.219 1.197 RESID 371 (T): H 7.966 7.966 7.621 0.345 RESID 372 (G): N 111.711 111.711 114.645 -2.934 RESID 372 (G): C 178.512 178.512 173.643 4.869 RESID 372 (G): CA 46.227 46.227 44.665 1.562 RESID 372 (G): H 8.565 8.565 8.131 0.434 RESID 373 (G): N 108.771 108.771 109.996 -1.225 RESID 373 (G): C 178.999 178.999 173.706 5.293 RESID 373 (G): CA 45.287 45.287 43.991 1.296 RESID 373 (G): H 8.227 8.227 8.647 -0.420 RESID 374 (G): N 108.901 108.901 107.323 1.578 RESID 374 (G): C 179.721 179.721 172.358 7.363 RESID 374 (G): CA 44.987 44.987 44.981 0.006 RESID 374 (G): H 7.876 7.876 7.503 0.373 RESID 375 (T): N 114.505 114.505 112.669 1.836 RESID 375 (T): HA 4.450 4.450 4.863 -0.413 RESID 375 (T): C 178.997 178.997 175.403 3.594 RESID 375 (T): CA 61.900 61.900 60.424 1.476 RESID 375 (T): CB 70.047 70.047 71.297 -1.250 RESID 375 (T): H 8.112 8.112 8.147 -0.035 RESID 376 (T): N 118.054 118.054 115.357 2.697 RESID 376 (T): HA 4.302 4.302 3.801 0.501 RESID 376 (T): C 180.403 180.403 174.181 6.222 RESID 376 (T): CA 61.114 61.114 64.955 -3.841 RESID 376 (T): CB 70.422 70.422 68.083 2.339 RESID 376 (T): H 8.259 8.259 8.726 -0.467 RESID 377 (F): N 122.009 122.009 124.105 -2.096 RESID 377 (F): HA 4.910 4.910 4.843 0.067 RESID 377 (F): C 177.972 177.972 174.363 3.609 RESID 377 (F): CA 57.227 57.227 57.028 0.199 RESID 377 (F): CB 40.873 40.873 40.995 -0.122 RESID 377 (F): H 8.351 8.351 7.984 0.367 RESID 378 (S): N 117.853 117.853 122.021 -4.168 RESID 378 (S): HA 4.493 4.493 4.579 -0.086 RESID 378 (S): C 180.063 180.063 172.564 7.499 RESID 378 (S): CA 57.276 57.276 57.762 -0.486 RESID 378 (S): CB 64.612 64.612 64.325 0.287 RESID 378 (S): H 8.519 8.519 8.338 0.181 RESID 379 (V): N 120.162 120.162 123.571 -3.409 RESID 379 (V): HA 4.441 4.441 4.071 0.370 RESID 379 (V): C 178.192 178.192 174.785 3.407 RESID 379 (V): CA 61.369 61.369 61.354 0.015 RESID 379 (V): CB 33.944 33.944 32.618 1.326 RESID 379 (V): H 8.277 8.277 8.199 0.078 RESID 380 (R): N 126.538 126.538 125.546 0.992 RESID 380 (R): HA 4.430 4.430 4.567 -0.137 RESID 380 (R): C 177.524 177.524 174.304 3.220 RESID 380 (R): CA 54.744 54.744 54.909 -0.165 RESID 380 (R): CB 32.635 32.635 33.390 -0.755 RESID 380 (R): H 8.727 8.727 8.458 0.269 RESID 381 (K): N 126.485 126.485 121.907 4.578 RESID 381 (K): HA 4.613 4.613 4.739 -0.126 RESID 381 (K): C 178.050 178.050 175.764 2.286 RESID 381 (K): CA 56.325 56.325 56.134 0.191 RESID 381 (K): CB 33.149 33.149 36.293 -3.144 RESID 381 (K): H 8.636 8.636 8.465 0.171 RESID 382 (T): N 120.767 120.767 119.756 1.011 RESID 382 (T): HA 3.791 3.791 4.179 -0.388 RESID 382 (T): C 181.578 181.578 172.770 8.808 RESID 382 (T): CA 61.703 61.703 61.335 0.368 RESID 382 (T): CB 70.771 70.771 69.315 1.456 RESID 382 (T): H 8.544 8.544 8.207 0.337 RESID 383 (A): N 126.390 126.390 126.829 -0.439 RESID 383 (A): HA 5.358 5.358 4.585 0.773 RESID 383 (A): C 178.931 178.931 175.855 3.076 RESID 383 (A): CA 50.669 50.669 50.959 -0.290 RESID 383 (A): CB 24.682 24.682 20.937 3.745 RESID 383 (A): H 7.981 7.981 7.891 0.090 RESID 384 (Y): N 116.182 116.182 120.532 -4.350 RESID 384 (Y): HA 5.920 5.920 4.895 1.025 RESID 384 (Y): C 177.384 177.384 176.564 0.820 RESID 384 (Y): CA 56.234 56.234 57.211 -0.977 RESID 384 (Y): CB 43.201 43.201 41.251 1.950 RESID 384 (Y): H 7.899 7.899 8.212 -0.313 RESID 385 (C): N 121.146 121.146 117.711 3.435 RESID 385 (C): HA 4.312 4.312 3.995 0.317 RESID 385 (C): C 178.543 178.543 176.001 2.542 RESID 385 (C): CA 58.293 58.293 58.007 0.286 RESID 385 (C): CB 29.815 29.815 28.875 0.940 RESID 385 (C): H 9.855 9.855 8.530 1.325 RESID 386 (D): N 115.334 115.334 120.824 -5.490 RESID 386 (D): HA 3.946 3.946 4.572 -0.626 RESID 386 (D): C 175.510 175.510 177.538 -2.028 RESID 386 (D): CA 57.118 57.118 56.491 0.627 RESID 386 (D): CB 40.495 40.495 41.550 -1.055 RESID 386 (D): H 7.657 7.657 8.155 -0.498 RESID 387 (V): N 119.872 119.872 113.997 5.875 RESID 387 (V): HA 3.579 3.579 4.123 -0.544 RESID 387 (V): C 176.437 176.437 175.692 0.745 RESID 387 (V): CA 64.272 64.272 62.529 1.743 RESID 387 (V): CB 31.798 31.798 30.296 1.502 RESID 387 (V): H 7.601 7.601 7.595 0.006 RESID 388 (H): N 119.244 119.244 119.013 0.231 RESID 388 (H): HA 4.632 4.632 4.521 0.111 RESID 388 (H): C 180.644 180.644 176.237 4.407 RESID 388 (H): CA 56.212 56.212 58.542 -2.330 RESID 388 (H): CB 31.774 31.774 31.744 0.030 RESID 388 (H): H 7.385 7.385 7.667 -0.282 RESID 389 (T): N 117.899 117.899 115.210 2.689 RESID 389 (T): HA 3.733 3.733 4.324 -0.591 RESID 389 (T): C 181.155 181.155 174.354 6.801 RESID 389 (T): CA 61.844 61.844 65.102 -3.258 RESID 389 (T): CB 70.285 70.285 67.874 2.411 RESID 389 (T): H 7.133 7.133 7.600 -0.467 RESID 390 (P): HA 4.192 4.192 4.414 -0.222 RESID 390 (P): CA 61.509 61.509 63.919 -2.410 RESID 390 (P): CB 30.773 30.773 30.360 0.413 RESID 391 (P): HA 4.220 4.220 4.421 -0.201 RESID 391 (P): C 175.949 175.949 176.480 -0.531 RESID 391 (P): CA 63.032 63.032 62.771 0.261 RESID 391 (P): CB 31.983 31.983 31.918 0.065 RESID 392 (G): N 109.626 109.626 111.234 -1.608 RESID 392 (G): C 179.223 179.223 173.395 5.828 RESID 392 (G): CA 45.359 45.359 44.637 0.722 RESID 392 (G): H 8.367 8.367 8.194 0.173 RESID 393 (S): N 115.675 115.675 115.749 -0.074 RESID 393 (S): HA 4.354 4.354 4.346 0.008 RESID 393 (S): C 179.569 179.569 173.912 5.657 RESID 393 (S): CA 58.521 58.521 58.283 0.238 RESID 393 (S): CB 63.913 63.913 63.346 0.566 RESID 393 (S): H 8.022 8.022 8.542 -0.520 N HA C CA CB H RESID 318 (I): 1.128 0.215 4.736 -2.620 2.319 -0.127 RESID 319 (P): ----- 0.034 ----- -3.439 -0.067 ----- RESID 320 (P): ----- -0.252 1.284 -0.313 1.100 ----- RESID 321 (A): -3.973 0.429 -1.471 0.995 -0.483 0.032 RESID 322 (R): -2.816 -0.357 1.586 1.168 1.232 -0.393 RESID 323 (W): -1.989 -0.441 1.710 3.253 1.572 0.078 RESID 324 (K): 0.325 -0.771 4.246 0.930 -2.421 -0.072 RESID 325 (L): 1.045 -0.658 0.669 -0.306 -1.412 -0.644 RESID 326 (T): 1.148 -0.730 6.934 0.970 -0.956 -0.195 RESID 327 (C): 3.904 -0.598 -0.355 -0.701 2.823 -0.719 RESID 328 (Y): 8.281 -0.217 2.231 -0.417 -0.811 0.441 RESID 329 (L): 3.524 -0.357 -0.869 1.778 0.762 0.398 RESID 330 (C): 4.295 -0.118 4.967 1.678 -0.610 0.704 RESID 331 (K): 1.628 -0.569 2.252 1.363 -2.736 -0.383 RESID 332 (Q): -0.917 -0.050 2.534 -0.007 3.126 0.336 RESID 333 (K): -0.192 -0.011 -1.802 0.757 0.931 0.104 RESID 334 (G): -5.786 ----- 6.506 0.435 ----- -0.393 RESID 335 (V): -5.488 -0.070 1.408 -0.517 1.024 -0.576 RESID 336 (G): 1.043 ----- 6.766 -1.580 ----- -0.378 RESID 337 (A): -2.360 -0.619 -0.832 1.371 -0.983 0.310 RESID 338 (S): 0.648 -0.358 7.590 0.334 0.001 -0.000 RESID 339 (I): 0.039 -0.218 8.053 -0.613 -0.519 -0.424 RESID 340 (Q): -4.763 -0.622 4.669 -0.612 0.611 -0.519 RESID 341 (C): -0.513 -0.760 1.872 1.625 4.533 -0.296 RESID 342 (H): -2.650 -0.242 ----- 0.220 -0.702 0.043 RESID 343 (K): 6.708 0.006 -0.145 -0.277 0.827 0.409 RESID 344 (A): 2.151 0.472 -2.383 0.084 -0.241 -0.137 RESID 345 (N): -1.930 -0.716 4.748 -1.458 -1.276 -0.177 RESID 346 (C): 3.030 ----- 2.929 ----- ----- -0.488 RESID 347 (Y): ----- -0.065 3.790 -2.467 1.553 -0.186 RESID 348 (T): 6.231 -0.896 8.793 3.700 -2.057 0.628 RESID 349 (A): 2.634 -0.224 1.046 -1.004 2.086 0.174 RESID 350 (F): -6.038 0.575 4.367 -2.105 -1.108 -0.989 RESID 351 (H): 0.456 -0.142 -0.383 2.845 -0.009 0.752 RESID 352 (V): 2.995 -0.203 -2.257 0.132 -0.188 0.460 RESID 353 (T): -3.803 0.013 -1.064 -1.376 -0.808 -0.060 RESID 354 (C): 1.457 -0.488 -1.343 0.846 3.151 -1.890 RESID 355 (A): 0.709 -0.602 -5.417 0.249 1.036 0.211 RESID 356 (Q): -0.338 -0.004 -4.818 -0.083 -0.670 -0.374 RESID 357 (K): 2.352 -0.302 -2.540 1.181 -0.308 -0.510 RESID 358 (A): -1.682 -0.088 -2.029 -0.948 -0.056 0.209 RESID 359 (G): -0.010 ----- 4.684 1.386 ----- -0.618 RESID 360 (L): 2.367 -0.968 0.866 2.515 -3.346 0.217 RESID 361 (Y): 3.458 -0.512 3.736 0.239 -0.473 0.550 RESID 362 (M): -0.291 0.401 4.970 1.070 0.969 -0.282 RESID 363 (K): -1.069 0.161 3.032 -1.184 2.110 0.666 RESID 364 (M): 0.852 -0.050 2.470 -0.546 ----- 0.079 RESID 365 (E): 0.254 ----- ----- ----- ----- -0.727 RESID 366 (P): ----- 0.284 0.294 0.363 -0.154 ----- RESID 367 (V): 4.676 -0.348 3.864 0.614 1.001 -0.128 RESID 368 (K): 1.285 -0.563 0.871 1.252 -0.957 0.341 RESID 369 (E): 7.028 0.262 0.258 -1.485 1.139 0.089 RESID 370 (L): 4.284 0.110 -1.151 -2.190 -0.280 -0.056 RESID 371 (T): 1.907 -0.105 3.947 -1.076 1.197 0.345 RESID 372 (G): -2.934 ----- 4.869 1.562 ----- 0.434 RESID 373 (G): -1.225 ----- 5.293 1.296 ----- -0.420 RESID 374 (G): 1.578 ----- 7.363 0.006 ----- 0.373 RESID 375 (T): 1.836 -0.413 3.594 1.476 -1.250 -0.035 RESID 376 (T): 2.697 0.501 6.222 -3.841 2.339 -0.467 RESID 377 (F): -2.096 0.067 3.609 0.199 -0.122 0.367 RESID 378 (S): -4.168 -0.086 7.499 -0.486 0.287 0.181 RESID 379 (V): -3.409 0.370 3.407 0.015 1.326 0.078 RESID 380 (R): 0.992 -0.137 3.220 -0.165 -0.755 0.269 RESID 381 (K): 4.578 -0.126 2.286 0.191 -3.144 0.171 RESID 382 (T): 1.011 -0.388 8.808 0.368 1.456 0.337 RESID 383 (A): -0.439 0.773 3.076 -0.290 3.745 0.090 RESID 384 (Y): -4.350 1.025 0.820 -0.977 1.950 -0.313 RESID 385 (C): 3.435 0.317 2.542 0.286 0.940 1.325 RESID 386 (D): -5.490 -0.626 -2.028 0.627 -1.055 -0.498 RESID 387 (V): 5.875 -0.544 0.745 1.743 1.502 0.006 RESID 388 (H): 0.231 0.111 4.407 -2.330 0.030 -0.282 RESID 389 (T): 2.689 -0.591 6.801 -3.258 2.411 -0.467 RESID 390 (P): ----- -0.222 ----- -2.410 0.413 ----- RESID 391 (P): ----- -0.201 -0.531 0.261 0.065 ----- RESID 392 (G): -1.608 ----- 5.828 0.722 ----- 0.173 RESID 393 (S): -0.074 0.008 5.657 0.238 0.566 -0.520 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 71 Average Difference: -0.497 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 82 Average Difference: 0.169 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 4.074 ppm Count: 73 Average Difference: -2.510 +/- 3.231 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 75 Average Difference: -0.015 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 67 Average Difference: -0.310 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 72 Average Difference: 0.042 +/- 0.477 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.217 -0.116 RESID 317 (N): HA 4.501 4.501 5.014 -0.513 RESID 317 (N): C 179.015 179.015 174.440 4.575 RESID 317 (N): CA 53.191 53.191 53.517 -0.325 RESID 317 (N): CB 38.650 38.650 39.658 -1.008 RESID 317 (N): H 8.415 8.415 8.887 -0.472 RESID 318 (I): N 122.869 122.869 122.505 0.364 RESID 318 (I): HA 4.250 4.250 4.413 -0.163 RESID 318 (I): C 179.506 179.506 173.709 5.797 RESID 318 (I): CA 58.332 58.332 58.276 0.056 RESID 318 (I): CB 38.713 38.713 38.705 0.008 RESID 318 (I): H 7.924 7.924 7.615 0.309 RESID 319 (P): HA 4.359 4.359 4.738 -0.379 RESID 319 (P): CA 61.487 61.487 61.682 -0.195 RESID 319 (P): CB 30.960 30.960 31.214 -0.254 RESID 320 (P): HA 3.968 3.968 4.376 -0.408 RESID 320 (P): C 176.730 176.730 176.897 -0.167 RESID 320 (P): CA 62.874 62.874 64.450 -1.576 RESID 320 (P): CB 31.948 31.948 32.176 -0.228 RESID 321 (A): N 123.469 123.469 117.346 6.123 RESID 321 (A): HA 3.952 3.952 4.593 -0.641 RESID 321 (A): C 175.208 175.208 175.713 -0.505 RESID 321 (A): CA 52.876 52.876 52.566 0.310 RESID 321 (A): CB 18.896 18.896 18.951 -0.055 RESID 321 (A): H 8.108 8.108 8.043 0.065 RESID 322 (R): N 118.725 118.725 119.800 -1.075 RESID 322 (R): HA 3.943 3.943 4.527 -0.584 RESID 322 (R): C 176.870 176.870 175.742 1.128 RESID 322 (R): CA 56.737 56.737 55.547 1.190 RESID 322 (R): CB 30.230 30.230 30.167 0.063 RESID 322 (R): H 8.077 8.077 8.276 -0.199 RESID 323 (W): N 120.113 120.113 119.036 1.077 RESID 323 (W): HA 4.471 4.471 4.862 -0.391 RESID 323 (W): C 177.322 177.322 174.806 2.516 RESID 323 (W): CA 57.143 57.143 55.475 1.668 RESID 323 (W): CB 29.192 29.192 29.234 -0.042 RESID 323 (W): H 7.634 7.634 7.733 -0.099 RESID 324 (K): N 121.400 121.400 121.452 -0.052 RESID 324 (K): HA 3.951 3.951 4.350 -0.399 RESID 324 (K): C 179.457 179.457 175.780 3.677 RESID 324 (K): CA 56.502 56.502 55.109 1.393 RESID 324 (K): CB 32.867 32.867 35.239 -2.372 RESID 324 (K): H 7.735 7.735 7.970 -0.235 RESID 325 (L): N 121.064 121.064 120.061 1.003 RESID 325 (L): HA 4.141 4.141 4.385 -0.244 RESID 325 (L): C 176.781 176.781 175.818 0.963 RESID 325 (L): CA 54.574 54.574 55.320 -0.746 RESID 325 (L): CB 42.252 42.252 42.355 -0.103 RESID 325 (L): H 7.708 7.708 8.194 -0.486 RESID 326 (T): N 117.252 117.252 115.885 1.367 RESID 326 (T): HA 3.935 3.935 4.371 -0.436 RESID 326 (T): C 180.854 180.854 173.578 7.276 RESID 326 (T): CA 61.977 61.977 61.197 0.780 RESID 326 (T): CB 70.166 70.166 71.177 -1.010 RESID 326 (T): H 7.915 7.915 7.978 -0.063 RESID 327 (C): N 127.254 127.254 124.742 2.512 RESID 327 (C): HA 4.324 4.324 4.645 -0.321 RESID 327 (C): C 175.898 175.898 176.172 -0.274 RESID 327 (C): CA 57.928 57.928 58.470 -0.542 RESID 327 (C): CB 31.298 31.298 27.706 3.592 RESID 327 (C): H 8.055 8.055 8.708 -0.653 RESID 328 (Y): N 129.752 129.752 123.093 6.659 RESID 328 (Y): HA 4.488 4.488 4.507 -0.019 RESID 328 (Y): C 178.625 178.625 176.349 2.276 RESID 328 (Y): CA 58.951 58.951 59.008 -0.057 RESID 328 (Y): CB 37.712 37.712 38.010 -0.298 RESID 328 (Y): H 9.082 9.082 7.732 1.350 RESID 329 (L): N 124.057 124.057 118.257 5.800 RESID 329 (L): HA 3.749 3.749 4.364 -0.615 RESID 329 (L): C 176.268 176.268 176.818 -0.550 RESID 329 (L): CA 56.514 56.514 55.063 1.451 RESID 329 (L): CB 42.975 42.975 41.993 0.982 RESID 329 (L): H 8.140 8.140 7.418 0.722 RESID 330 (C): N 117.734 117.734 116.123 1.611 RESID 330 (C): HA 4.741 4.741 4.694 0.047 RESID 330 (C): C 177.769 177.769 173.162 4.607 RESID 330 (C): CA 58.459 58.459 57.678 0.781 RESID 330 (C): CB 30.918 30.918 31.811 -0.894 RESID 330 (C): H 7.971 7.971 6.992 0.979 RESID 331 (K): N 118.437 118.437 118.591 -0.154 RESID 331 (K): HA 3.980 3.980 4.449 -0.469 RESID 331 (K): C 178.178 178.178 175.437 2.741 RESID 331 (K): CA 57.520 57.520 56.421 1.099 RESID 331 (K): CB 29.278 29.278 32.871 -3.593 RESID 331 (K): H 7.842 7.842 8.384 -0.542 RESID 332 (Q): N 118.445 118.445 119.269 -0.824 RESID 332 (Q): HA 4.574 4.574 4.527 0.047 RESID 332 (Q): C 177.619 177.619 174.803 2.816 RESID 332 (Q): CA 54.362 54.362 55.059 -0.697 RESID 332 (Q): CB 31.843 31.843 28.967 2.876 RESID 332 (Q): H 8.306 8.306 8.177 0.129 RESID 333 (K): N 122.851 122.851 121.980 0.871 RESID 333 (K): HA 4.222 4.222 4.171 0.051 RESID 333 (K): C 175.456 175.456 176.613 -1.157 RESID 333 (K): CA 57.729 57.729 56.602 1.127 RESID 333 (K): CB 32.925 32.925 31.220 1.705 RESID 333 (K): H 8.545 8.545 8.449 0.096 RESID 334 (G): N 107.216 107.216 113.794 -6.578 RESID 334 (G): C 180.017 180.017 173.723 6.294 RESID 334 (G): CA 45.559 45.559 45.053 0.506 RESID 334 (G): H 8.348 8.348 8.554 -0.206 RESID 335 (V): N 117.437 117.437 117.312 0.125 RESID 335 (V): HA 4.133 4.133 4.508 -0.375 RESID 335 (V): C 177.439 177.439 175.554 1.885 RESID 335 (V): CA 61.502 61.502 62.382 -0.880 RESID 335 (V): CB 33.563 33.563 32.584 0.979 RESID 335 (V): H 7.867 7.867 8.265 -0.398 RESID 336 (G): N 110.723 110.723 110.419 0.304 RESID 336 (G): C 180.088 180.088 173.593 6.495 RESID 336 (G): CA 44.344 44.344 46.013 -1.669 RESID 336 (G): H 8.186 8.186 8.499 -0.313 RESID 337 (A): N 122.643 122.643 122.859 -0.216 RESID 337 (A): HA 4.193 4.193 4.665 -0.472 RESID 337 (A): C 175.274 175.274 175.189 0.085 RESID 337 (A): CA 52.904 52.904 52.073 0.831 RESID 337 (A): CB 19.677 19.677 20.454 -0.777 RESID 337 (A): H 8.269 8.269 7.823 0.446 RESID 338 (S): N 117.644 117.644 116.881 0.763 RESID 338 (S): HA 4.775 4.775 4.656 0.119 RESID 338 (S): C 180.923 180.923 173.275 7.648 RESID 338 (S): CA 57.406 57.406 57.485 -0.079 RESID 338 (S): CB 65.388 65.388 64.702 0.686 RESID 338 (S): H 8.415 8.415 8.352 0.063 RESID 339 (I): N 121.240 121.240 124.859 -3.619 RESID 339 (I): HA 4.123 4.123 4.161 -0.038 RESID 339 (I): C 181.302 181.302 173.654 7.648 RESID 339 (I): CA 59.768 59.768 59.789 -0.021 RESID 339 (I): CB 41.252 41.252 40.421 0.831 RESID 339 (I): H 8.522 8.522 8.593 -0.071 RESID 340 (Q): N 120.384 120.384 127.276 -6.892 RESID 340 (Q): HA 4.335 4.335 4.829 -0.494 RESID 340 (Q): C 179.377 179.377 174.965 4.412 RESID 340 (Q): CA 53.739 53.739 54.086 -0.347 RESID 340 (Q): CB 32.179 32.179 31.383 0.796 RESID 340 (Q): H 7.720 7.720 8.144 -0.424 RESID 341 (C): N 125.463 125.463 127.320 -1.857 RESID 341 (C): HA 4.036 4.036 4.844 -0.808 RESID 341 (C): C 178.269 178.269 176.108 2.161 RESID 341 (C): CA 60.992 60.992 58.957 2.035 RESID 341 (C): CB 32.346 32.346 27.927 4.419 RESID 341 (C): H 8.292 8.292 8.720 -0.428 RESID 342 (H): N 126.611 126.611 128.676 -2.065 RESID 342 (H): HA 4.128 4.128 4.348 -0.220 RESID 342 (H): CA 57.556 57.556 57.745 -0.189 RESID 342 (H): CB 29.945 29.945 30.662 -0.717 RESID 342 (H): H 8.722 8.722 8.961 -0.239 RESID 343 (K): N 124.049 124.049 117.263 6.786 RESID 343 (K): HA 3.940 3.940 3.913 0.027 RESID 343 (K): C 176.701 176.701 176.901 -0.200 RESID 343 (K): CA 56.155 56.155 56.422 -0.267 RESID 343 (K): CB 33.033 33.033 32.053 0.980 RESID 343 (K): H 8.567 8.567 8.042 0.525 RESID 344 (A): N 130.751 130.751 128.790 1.961 RESID 344 (A): HA 3.733 3.733 3.424 0.309 RESID 344 (A): C 175.302 175.302 177.779 -2.477 RESID 344 (A): CA 53.917 53.917 53.999 -0.083 RESID 344 (A): CB 18.206 18.206 18.506 -0.300 RESID 344 (A): H 8.363 8.363 8.510 -0.147 RESID 345 (N): N 114.094 114.094 116.050 -1.956 RESID 345 (N): HA 3.885 3.885 4.621 -0.736 RESID 345 (N): C 181.195 181.195 176.482 4.713 RESID 345 (N): CA 53.606 53.606 55.083 -1.477 RESID 345 (N): CB 37.443 37.443 38.685 -1.242 RESID 345 (N): H 8.292 8.292 8.516 -0.224 RESID 346 (C): N 121.417 121.417 118.269 3.148 RESID 346 (C): C 178.723 178.723 175.345 3.378 RESID 346 (C): H 7.283 7.283 7.827 -0.544 RESID 347 (Y): HA 4.212 4.212 4.252 -0.040 RESID 347 (Y): C 178.156 178.156 174.515 3.641 RESID 347 (Y): CA 56.478 56.478 59.278 -2.800 RESID 347 (Y): CB 37.446 37.446 35.780 1.666 RESID 347 (Y): H 7.923 7.923 8.146 -0.223 RESID 348 (T): N 122.674 122.674 115.460 7.214 RESID 348 (T): HA 3.806 3.806 4.734 -0.928 RESID 348 (T): C 182.343 182.343 172.906 9.437 RESID 348 (T): CA 64.932 64.932 61.884 3.048 RESID 348 (T): CB 68.772 68.772 71.430 -2.658 RESID 348 (T): H 8.421 8.421 7.763 0.658 RESID 349 (A): N 130.177 130.177 126.775 3.402 RESID 349 (A): HA 4.967 4.967 5.357 -0.390 RESID 349 (A): C 176.955 176.955 176.021 0.934 RESID 349 (A): CA 49.997 49.997 50.541 -0.544 RESID 349 (A): CB 23.467 23.467 21.747 1.720 RESID 349 (A): H 8.856 8.856 8.954 -0.098 RESID 350 (F): N 113.053 113.053 118.047 -4.994 RESID 350 (F): HA 5.525 5.525 4.657 0.868 RESID 350 (F): C 177.894 177.894 173.717 4.177 RESID 350 (F): CA 53.625 53.625 56.422 -2.797 RESID 350 (F): CB 39.459 39.459 40.737 -1.278 RESID 350 (F): H 7.912 7.912 8.732 -0.820 RESID 351 (H): N 118.497 118.497 120.094 -1.597 RESID 351 (H): HA 4.892 4.892 4.698 0.194 RESID 351 (H): C 176.371 176.371 177.135 -0.764 RESID 351 (H): CA 58.019 58.019 57.132 0.887 RESID 351 (H): CB 31.716 31.716 30.139 1.577 RESID 351 (H): H 9.335 9.335 8.421 0.914 RESID 352 (V): N 124.407 124.407 121.642 2.765 RESID 352 (V): HA 3.476 3.476 3.790 -0.314 RESID 352 (V): C 175.305 175.305 177.983 -2.678 RESID 352 (V): CA 67.359 67.359 66.657 0.702 RESID 352 (V): CB 31.627 31.627 31.170 0.457 RESID 352 (V): H 8.654 8.654 8.088 0.566 RESID 353 (T): N 111.166 111.166 114.886 -3.720 RESID 353 (T): HA 3.997 3.997 3.974 0.023 RESID 353 (T): C 175.010 175.010 176.118 -1.108 RESID 353 (T): CA 65.008 65.008 66.433 -1.425 RESID 353 (T): CB 67.830 67.830 68.633 -0.803 RESID 353 (T): H 8.370 8.370 8.521 -0.151 RESID 354 (C): N 120.975 120.975 119.462 1.513 RESID 354 (C): HA 3.762 3.762 4.322 -0.560 RESID 354 (C): C 175.912 175.912 177.077 -1.165 RESID 354 (C): CA 63.372 63.372 62.390 0.982 RESID 354 (C): CB 29.076 29.076 25.797 3.279 RESID 354 (C): H 6.668 6.668 8.476 -1.808 RESID 355 (A): N 123.247 123.247 122.849 0.398 RESID 355 (A): HA 3.511 3.511 4.094 -0.583 RESID 355 (A): C 174.031 174.031 179.362 -5.331 RESID 355 (A): CA 55.045 55.045 54.783 0.262 RESID 355 (A): CB 19.962 19.962 18.924 1.038 RESID 355 (A): H 8.481 8.481 8.174 0.307 RESID 356 (Q): N 118.150 118.150 118.106 0.044 RESID 356 (Q): HA 4.003 4.003 3.985 0.018 RESID 356 (Q): C 173.755 173.755 178.424 -4.669 RESID 356 (Q): CA 58.728 58.728 58.853 -0.125 RESID 356 (Q): CB 28.196 28.196 28.771 -0.575 RESID 356 (Q): H 8.055 8.055 8.344 -0.289 RESID 357 (K): N 120.248 120.248 117.911 2.337 RESID 357 (K): HA 3.866 3.866 4.179 -0.313 RESID 357 (K): C 175.624 175.624 178.305 -2.681 RESID 357 (K): CA 58.989 58.989 57.897 1.092 RESID 357 (K): CB 32.377 32.377 32.722 -0.345 RESID 357 (K): H 7.628 7.628 7.969 -0.341 RESID 358 (A): N 118.343 118.343 119.724 -1.381 RESID 358 (A): HA 4.138 4.138 4.233 -0.095 RESID 358 (A): C 176.132 176.132 178.446 -2.314 RESID 358 (A): CA 52.263 52.263 53.116 -0.853 RESID 358 (A): CB 19.690 19.690 19.369 0.321 RESID 358 (A): H 7.558 7.558 7.401 0.157 RESID 359 (G): N 107.058 107.058 107.970 -0.912 RESID 359 (G): C 178.221 178.221 174.358 3.863 RESID 359 (G): CA 46.323 46.323 45.237 1.086 RESID 359 (G): H 7.481 7.481 8.129 -0.647 RESID 360 (L): N 118.335 118.335 116.058 2.277 RESID 360 (L): HA 4.002 4.002 4.884 -0.882 RESID 360 (L): C 176.917 176.917 176.522 0.395 RESID 360 (L): CA 54.926 54.926 52.171 2.755 RESID 360 (L): CB 39.949 39.949 42.929 -2.980 RESID 360 (L): H 7.502 7.502 7.290 0.212 RESID 361 (Y): N 124.191 124.191 120.428 3.763 RESID 361 (Y): HA 4.024 4.024 4.409 -0.385 RESID 361 (Y): C 178.584 178.584 174.960 3.624 RESID 361 (Y): CA 59.385 59.385 59.425 -0.040 RESID 361 (Y): CB 39.068 39.068 39.335 -0.267 RESID 361 (Y): H 9.307 9.307 8.678 0.629 RESID 362 (M): N 127.473 127.473 127.133 0.340 RESID 362 (M): HA 4.953 4.953 4.532 0.421 RESID 362 (M): C 179.342 179.342 174.314 5.028 RESID 362 (M): CA 54.918 54.918 54.396 0.522 RESID 362 (M): CB 35.857 35.857 35.545 0.312 RESID 362 (M): H 7.575 7.575 7.970 -0.395 RESID 363 (K): N 124.429 124.429 125.704 -1.275 RESID 363 (K): HA 4.339 4.339 4.500 -0.161 RESID 363 (K): C 178.541 178.541 174.464 4.077 RESID 363 (K): CA 54.939 54.939 55.081 -0.142 RESID 363 (K): CB 35.977 35.977 35.663 0.314 RESID 363 (K): H 8.575 8.575 8.846 -0.271 RESID 364 (M): N 123.350 123.350 120.888 2.462 RESID 364 (M): HA 4.801 4.801 4.596 0.205 RESID 364 (M): C 178.016 178.016 174.519 3.497 RESID 364 (M): CA 54.111 54.111 55.375 -1.264 RESID 364 (M): H 8.484 8.484 8.493 -0.009 RESID 365 (E): N 121.319 121.319 123.347 -2.028 RESID 365 (E): H 8.193 8.193 8.769 -0.576 RESID 366 (P): HA 4.665 4.665 4.338 0.327 RESID 366 (P): C 176.742 176.742 175.653 1.089 RESID 366 (P): CA 62.524 62.524 62.296 0.228 RESID 366 (P): CB 32.125 32.125 33.118 -0.993 RESID 367 (V): N 122.754 122.754 116.844 5.910 RESID 367 (V): HA 4.105 4.105 4.259 -0.154 RESID 367 (V): C 178.435 178.435 174.101 4.334 RESID 367 (V): CA 61.529 61.529 60.412 1.117 RESID 367 (V): CB 34.057 34.057 35.378 -1.321 RESID 367 (V): H 8.509 8.509 7.790 0.719 RESID 368 (K): N 126.381 126.381 125.316 1.065 RESID 368 (K): HA 4.180 4.180 5.410 -1.230 RESID 368 (K): C 177.499 177.499 175.192 2.307 RESID 368 (K): CA 56.047 56.047 55.147 0.900 RESID 368 (K): CB 33.313 33.313 32.829 0.484 RESID 368 (K): H 8.379 8.379 8.402 -0.023 RESID 369 (E): N 123.927 123.927 123.038 0.889 RESID 369 (E): HA 4.246 4.246 4.522 -0.276 RESID 369 (E): C 177.861 177.861 176.076 1.785 RESID 369 (E): CA 55.596 55.596 55.982 -0.386 RESID 369 (E): CB 31.289 31.289 31.259 0.031 RESID 369 (E): H 8.355 8.355 8.613 -0.258 RESID 370 (L): N 124.406 124.406 117.436 6.970 RESID 370 (L): HA 4.356 4.356 4.367 -0.011 RESID 370 (L): C 176.026 176.026 176.441 -0.415 RESID 370 (L): CA 55.223 55.223 57.033 -1.810 RESID 370 (L): CB 42.061 42.061 41.422 0.639 RESID 370 (L): H 8.419 8.419 8.659 -0.240 RESID 371 (T): N 114.722 114.722 112.112 2.610 RESID 371 (T): HA 4.306 4.306 4.522 -0.216 RESID 371 (T): C 178.158 178.158 175.208 2.950 RESID 371 (T): CA 61.196 61.196 60.447 0.749 RESID 371 (T): CB 70.416 70.416 70.641 -0.226 RESID 371 (T): H 7.966 7.966 7.597 0.369 RESID 372 (G): N 111.711 111.711 108.268 3.443 RESID 372 (G): C 178.512 178.512 175.185 3.327 RESID 372 (G): CA 46.227 46.227 44.755 1.472 RESID 372 (G): H 8.565 8.565 8.434 0.131 RESID 373 (G): N 108.771 108.771 110.024 -1.253 RESID 373 (G): C 178.999 178.999 175.123 3.876 RESID 373 (G): CA 45.287 45.287 44.760 0.527 RESID 373 (G): H 8.227 8.227 8.164 0.063 RESID 374 (G): N 108.901 108.901 110.107 -1.206 RESID 374 (G): C 179.721 179.721 173.000 6.721 RESID 374 (G): CA 44.987 44.987 44.543 0.444 RESID 374 (G): H 7.876 7.876 8.273 -0.397 RESID 375 (T): N 114.505 114.505 115.144 -0.639 RESID 375 (T): HA 4.450 4.450 4.748 -0.298 RESID 375 (T): C 178.997 178.997 174.937 4.060 RESID 375 (T): CA 61.900 61.900 61.456 0.444 RESID 375 (T): CB 70.047 70.047 69.958 0.089 RESID 375 (T): H 8.112 8.112 8.112 -0.000 RESID 376 (T): N 118.054 118.054 119.757 -1.703 RESID 376 (T): HA 4.302 4.302 3.778 0.524 RESID 376 (T): C 180.403 180.403 174.227 6.176 RESID 376 (T): CA 61.114 61.114 65.130 -4.016 RESID 376 (T): CB 70.422 70.422 67.725 2.697 RESID 376 (T): H 8.259 8.259 8.541 -0.282 RESID 377 (F): N 122.009 122.009 125.668 -3.659 RESID 377 (F): HA 4.910 4.910 5.090 -0.180 RESID 377 (F): C 177.972 177.972 175.710 2.262 RESID 377 (F): CA 57.227 57.227 57.047 0.180 RESID 377 (F): CB 40.873 40.873 40.112 0.761 RESID 377 (F): H 8.351 8.351 8.039 0.312 RESID 378 (S): N 117.853 117.853 122.399 -4.546 RESID 378 (S): HA 4.493 4.493 4.838 -0.345 RESID 378 (S): C 180.063 180.063 172.952 7.111 RESID 378 (S): CA 57.276 57.276 56.598 0.678 RESID 378 (S): CB 64.612 64.612 65.431 -0.819 RESID 378 (S): H 8.519 8.519 8.487 0.032 RESID 379 (V): N 120.162 120.162 119.006 1.156 RESID 379 (V): HA 4.441 4.441 4.477 -0.036 RESID 379 (V): C 178.192 178.192 174.516 3.676 RESID 379 (V): CA 61.369 61.369 61.193 0.176 RESID 379 (V): CB 33.944 33.944 34.142 -0.198 RESID 379 (V): H 8.277 8.277 8.168 0.109 RESID 380 (R): N 126.538 126.538 126.027 0.511 RESID 380 (R): HA 4.430 4.430 4.599 -0.169 RESID 380 (R): C 177.524 177.524 174.320 3.204 RESID 380 (R): CA 54.744 54.744 55.341 -0.597 RESID 380 (R): CB 32.635 32.635 32.856 -0.221 RESID 380 (R): H 8.727 8.727 8.381 0.346 RESID 381 (K): N 126.485 126.485 127.725 -1.240 RESID 381 (K): HA 4.613 4.613 4.492 0.121 RESID 381 (K): C 178.050 178.050 175.545 2.505 RESID 381 (K): CA 56.325 56.325 55.086 1.239 RESID 381 (K): CB 33.149 33.149 34.135 -0.986 RESID 381 (K): H 8.636 8.636 8.468 0.168 RESID 382 (T): N 120.767 120.767 122.122 -1.355 RESID 382 (T): HA 3.791 3.791 4.404 -0.613 RESID 382 (T): C 181.578 181.578 172.221 9.357 RESID 382 (T): CA 61.703 61.703 61.739 -0.036 RESID 382 (T): CB 70.771 70.771 70.998 -0.227 RESID 382 (T): H 8.544 8.544 8.019 0.525 RESID 383 (A): N 126.390 126.390 128.667 -2.277 RESID 383 (A): HA 5.358 5.358 4.805 0.553 RESID 383 (A): C 178.931 178.931 175.626 3.305 RESID 383 (A): CA 50.669 50.669 51.308 -0.639 RESID 383 (A): CB 24.682 24.682 21.726 2.956 RESID 383 (A): H 7.981 7.981 8.261 -0.280 RESID 384 (Y): N 116.182 116.182 122.033 -5.851 RESID 384 (Y): HA 5.920 5.920 4.847 1.073 RESID 384 (Y): C 177.384 177.384 176.502 0.882 RESID 384 (Y): CA 56.234 56.234 57.458 -1.224 RESID 384 (Y): CB 43.201 43.201 40.061 3.140 RESID 384 (Y): H 7.899 7.899 7.801 0.098 RESID 385 (C): N 121.146 121.146 117.346 3.800 RESID 385 (C): HA 4.312 4.312 4.040 0.272 RESID 385 (C): C 178.543 178.543 175.962 2.581 RESID 385 (C): CA 58.293 58.293 57.898 0.395 RESID 385 (C): CB 29.815 29.815 29.558 0.257 RESID 385 (C): H 9.855 9.855 8.546 1.309 RESID 386 (D): N 115.334 115.334 121.003 -5.669 RESID 386 (D): HA 3.946 3.946 4.422 -0.476 RESID 386 (D): C 175.510 175.510 177.566 -2.056 RESID 386 (D): CA 57.118 57.118 56.815 0.303 RESID 386 (D): CB 40.495 40.495 41.353 -0.858 RESID 386 (D): H 7.657 7.657 8.261 -0.604 RESID 387 (V): N 119.872 119.872 112.828 7.044 RESID 387 (V): HA 3.579 3.579 4.101 -0.522 RESID 387 (V): C 176.437 176.437 175.870 0.567 RESID 387 (V): CA 64.272 64.272 63.150 1.123 RESID 387 (V): CB 31.798 31.798 30.969 0.829 RESID 387 (V): H 7.601 7.601 7.544 0.057 RESID 388 (H): N 119.244 119.244 118.625 0.619 RESID 388 (H): HA 4.632 4.632 4.589 0.043 RESID 388 (H): C 180.644 180.644 176.243 4.401 RESID 388 (H): CA 56.212 56.212 57.418 -1.206 RESID 388 (H): CB 31.774 31.774 31.508 0.266 RESID 388 (H): H 7.385 7.385 7.624 -0.239 RESID 389 (T): N 117.899 117.899 115.295 2.604 RESID 389 (T): HA 3.733 3.733 4.420 -0.687 RESID 389 (T): C 181.155 181.155 173.993 7.162 RESID 389 (T): CA 61.844 61.844 64.178 -2.334 RESID 389 (T): CB 70.285 70.285 67.699 2.586 RESID 389 (T): H 7.133 7.133 7.636 -0.503 RESID 390 (P): HA 4.192 4.192 4.452 -0.260 RESID 390 (P): CA 61.509 61.509 63.836 -2.327 RESID 390 (P): CB 30.773 30.773 30.293 0.481 RESID 391 (P): HA 4.220 4.220 4.320 -0.100 RESID 391 (P): C 175.949 175.949 176.293 -0.344 RESID 391 (P): CA 63.032 63.032 63.531 -0.499 RESID 391 (P): CB 31.983 31.983 31.630 0.353 RESID 392 (G): N 109.626 109.626 109.789 -0.163 RESID 392 (G): C 179.223 179.223 172.887 6.336 RESID 392 (G): CA 45.359 45.359 44.863 0.496 RESID 392 (G): H 8.367 8.367 7.961 0.406 RESID 393 (S): N 115.675 115.675 115.543 0.132 RESID 393 (S): HA 4.354 4.354 4.897 -0.543 RESID 393 (S): C 179.569 179.569 174.236 5.333 RESID 393 (S): CA 58.521 58.521 58.400 0.121 RESID 393 (S): CB 63.913 63.913 64.303 -0.390 RESID 393 (S): H 8.022 8.022 8.266 -0.244 N HA C CA CB H RESID 318 (I): 0.364 -0.163 5.797 0.056 0.008 0.309 RESID 319 (P): ----- -0.379 ----- -0.195 -0.254 ----- RESID 320 (P): ----- -0.408 -0.167 -1.576 -0.228 ----- RESID 321 (A): 6.123 -0.641 -0.505 0.310 -0.055 0.065 RESID 322 (R): -1.075 -0.584 1.128 1.190 0.063 -0.199 RESID 323 (W): 1.077 -0.391 2.516 1.668 -0.042 -0.099 RESID 324 (K): -0.052 -0.399 3.677 1.393 -2.372 -0.235 RESID 325 (L): 1.003 -0.244 0.963 -0.746 -0.103 -0.486 RESID 326 (T): 1.367 -0.436 7.276 0.780 -1.010 -0.063 RESID 327 (C): 2.512 -0.321 -0.274 -0.542 3.592 -0.653 RESID 328 (Y): 6.659 -0.019 2.276 -0.057 -0.298 1.350 RESID 329 (L): 5.800 -0.615 -0.550 1.451 0.982 0.722 RESID 330 (C): 1.611 0.047 4.607 0.781 -0.894 0.979 RESID 331 (K): -0.154 -0.469 2.741 1.099 -3.593 -0.542 RESID 332 (Q): -0.824 0.047 2.816 -0.697 2.876 0.129 RESID 333 (K): 0.871 0.051 -1.157 1.127 1.705 0.096 RESID 334 (G): -6.578 ----- 6.294 0.506 ----- -0.206 RESID 335 (V): 0.125 -0.375 1.885 -0.880 0.979 -0.398 RESID 336 (G): 0.304 ----- 6.495 -1.669 ----- -0.313 RESID 337 (A): -0.216 -0.472 0.085 0.831 -0.777 0.446 RESID 338 (S): 0.763 0.119 7.648 -0.079 0.686 0.063 RESID 339 (I): -3.619 -0.038 7.648 -0.021 0.831 -0.071 RESID 340 (Q): -6.892 -0.494 4.412 -0.347 0.796 -0.424 RESID 341 (C): -1.857 -0.808 2.161 2.035 4.419 -0.428 RESID 342 (H): -2.065 -0.220 ----- -0.189 -0.717 -0.239 RESID 343 (K): 6.786 0.027 -0.200 -0.267 0.980 0.525 RESID 344 (A): 1.961 0.309 -2.477 -0.083 -0.300 -0.147 RESID 345 (N): -1.956 -0.736 4.713 -1.477 -1.242 -0.224 RESID 346 (C): 3.148 ----- 3.378 ----- ----- -0.544 RESID 347 (Y): ----- -0.040 3.641 -2.800 1.666 -0.223 RESID 348 (T): 7.214 -0.928 9.437 3.048 -2.658 0.658 RESID 349 (A): 3.402 -0.390 0.934 -0.544 1.720 -0.098 RESID 350 (F): -4.994 0.868 4.177 -2.797 -1.278 -0.820 RESID 351 (H): -1.597 0.194 -0.764 0.887 1.577 0.914 RESID 352 (V): 2.765 -0.314 -2.678 0.702 0.457 0.566 RESID 353 (T): -3.720 0.023 -1.108 -1.425 -0.803 -0.151 RESID 354 (C): 1.513 -0.560 -1.165 0.982 3.279 -1.808 RESID 355 (A): 0.398 -0.583 -5.331 0.262 1.038 0.307 RESID 356 (Q): 0.044 0.018 -4.669 -0.125 -0.575 -0.289 RESID 357 (K): 2.337 -0.313 -2.681 1.092 -0.345 -0.341 RESID 358 (A): -1.381 -0.095 -2.314 -0.853 0.321 0.157 RESID 359 (G): -0.912 ----- 3.863 1.086 ----- -0.647 RESID 360 (L): 2.277 -0.882 0.395 2.755 -2.980 0.212 RESID 361 (Y): 3.763 -0.385 3.624 -0.040 -0.267 0.629 RESID 362 (M): 0.340 0.421 5.028 0.522 0.312 -0.395 RESID 363 (K): -1.275 -0.161 4.077 -0.142 0.314 -0.271 RESID 364 (M): 2.462 0.205 3.497 -1.264 ----- -0.009 RESID 365 (E): -2.028 ----- ----- ----- ----- -0.576 RESID 366 (P): ----- 0.327 1.089 0.228 -0.993 ----- RESID 367 (V): 5.910 -0.154 4.334 1.117 -1.321 0.719 RESID 368 (K): 1.065 -1.230 2.307 0.900 0.484 -0.023 RESID 369 (E): 0.889 -0.276 1.785 -0.386 0.031 -0.258 RESID 370 (L): 6.970 -0.011 -0.415 -1.810 0.639 -0.240 RESID 371 (T): 2.610 -0.216 2.950 0.749 -0.226 0.369 RESID 372 (G): 3.443 ----- 3.327 1.472 ----- 0.131 RESID 373 (G): -1.253 ----- 3.876 0.527 ----- 0.063 RESID 374 (G): -1.206 ----- 6.721 0.444 ----- -0.397 RESID 375 (T): -0.639 -0.298 4.060 0.444 0.089 -0.000 RESID 376 (T): -1.703 0.524 6.176 -4.016 2.697 -0.282 RESID 377 (F): -3.659 -0.180 2.262 0.180 0.761 0.312 RESID 378 (S): -4.546 -0.345 7.111 0.678 -0.819 0.032 RESID 379 (V): 1.156 -0.036 3.676 0.176 -0.198 0.109 RESID 380 (R): 0.511 -0.169 3.204 -0.597 -0.221 0.346 RESID 381 (K): -1.240 0.121 2.505 1.239 -0.986 0.168 RESID 382 (T): -1.355 -0.613 9.357 -0.036 -0.227 0.525 RESID 383 (A): -2.277 0.553 3.305 -0.639 2.956 -0.280 RESID 384 (Y): -5.851 1.073 0.882 -1.224 3.140 0.098 RESID 385 (C): 3.800 0.272 2.581 0.395 0.257 1.309 RESID 386 (D): -5.669 -0.476 -2.056 0.303 -0.858 -0.604 RESID 387 (V): 7.044 -0.522 0.567 1.123 0.829 0.057 RESID 388 (H): 0.619 0.043 4.401 -1.206 0.266 -0.239 RESID 389 (T): 2.604 -0.687 7.162 -2.334 2.586 -0.503 RESID 390 (P): ----- -0.260 ----- -2.327 0.481 ----- RESID 391 (P): ----- -0.100 -0.344 -0.499 0.353 ----- RESID 392 (G): -0.163 ----- 6.336 0.496 ----- 0.406 RESID 393 (S): 0.132 -0.543 5.333 0.121 -0.390 -0.244 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 71 Average Difference: -0.463 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 82 Average Difference: 0.191 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 4.079 ppm Count: 73 Average Difference: -2.578 +/- 3.183 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 75 Average Difference: -0.013 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 67 Average Difference: -0.241 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 72 Average Difference: 0.023 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 122.953 -2.852 RESID 317 (N): HA 4.501 4.501 4.816 -0.315 RESID 317 (N): C 179.015 179.015 174.400 4.615 RESID 317 (N): CA 53.191 53.191 53.960 -0.769 RESID 317 (N): CB 38.650 38.650 38.743 -0.093 RESID 317 (N): H 8.415 8.415 8.916 -0.501 RESID 318 (I): N 122.869 122.869 117.003 5.866 RESID 318 (I): HA 4.250 4.250 4.513 -0.263 RESID 318 (I): C 179.506 179.506 173.924 5.582 RESID 318 (I): CA 58.332 58.332 58.309 0.023 RESID 318 (I): CB 38.713 38.713 40.156 -1.443 RESID 318 (I): H 7.924 7.924 7.574 0.350 RESID 319 (P): HA 4.359 4.359 4.490 -0.131 RESID 319 (P): CA 61.487 61.487 63.653 -2.166 RESID 319 (P): CB 30.960 30.960 31.002 -0.042 RESID 320 (P): HA 3.968 3.968 4.385 -0.417 RESID 320 (P): C 176.730 176.730 175.668 1.062 RESID 320 (P): CA 62.874 62.874 63.215 -0.341 RESID 320 (P): CB 31.948 31.948 30.886 1.062 RESID 321 (A): N 123.469 123.469 126.608 -3.139 RESID 321 (A): HA 3.952 3.952 4.836 -0.884 RESID 321 (A): C 175.208 175.208 177.215 -2.007 RESID 321 (A): CA 52.876 52.876 52.582 0.294 RESID 321 (A): CB 18.896 18.896 19.777 -0.881 RESID 321 (A): H 8.108 8.108 7.831 0.277 RESID 322 (R): N 118.725 118.725 119.189 -0.464 RESID 322 (R): HA 3.943 3.943 4.269 -0.326 RESID 322 (R): C 176.870 176.870 176.644 0.226 RESID 322 (R): CA 56.737 56.737 57.713 -0.976 RESID 322 (R): CB 30.230 30.230 30.460 -0.230 RESID 322 (R): H 8.077 8.077 8.417 -0.340 RESID 323 (W): N 120.113 120.113 121.549 -1.436 RESID 323 (W): HA 4.471 4.471 4.724 -0.253 RESID 323 (W): C 177.322 177.322 175.142 2.180 RESID 323 (W): CA 57.143 57.143 55.221 1.922 RESID 323 (W): CB 29.192 29.192 27.334 1.859 RESID 323 (W): H 7.634 7.634 8.483 -0.849 RESID 324 (K): N 121.400 121.400 121.564 -0.164 RESID 324 (K): HA 3.951 3.951 4.532 -0.581 RESID 324 (K): C 179.457 179.457 175.589 3.868 RESID 324 (K): CA 56.502 56.502 54.788 1.714 RESID 324 (K): CB 32.867 32.867 35.258 -2.391 RESID 324 (K): H 7.735 7.735 8.011 -0.276 RESID 325 (L): N 121.064 121.064 121.561 -0.497 RESID 325 (L): HA 4.141 4.141 4.664 -0.523 RESID 325 (L): C 176.781 176.781 177.344 -0.563 RESID 325 (L): CA 54.574 54.574 53.838 0.736 RESID 325 (L): CB 42.252 42.252 42.194 0.058 RESID 325 (L): H 7.708 7.708 8.434 -0.726 RESID 326 (T): N 117.252 117.252 114.866 2.386 RESID 326 (T): HA 3.935 3.935 4.498 -0.563 RESID 326 (T): C 180.854 180.854 172.950 7.904 RESID 326 (T): CA 61.977 61.977 61.208 0.769 RESID 326 (T): CB 70.166 70.166 70.379 -0.213 RESID 326 (T): H 7.915 7.915 8.197 -0.282 RESID 327 (C): N 127.254 127.254 123.854 3.400 RESID 327 (C): HA 4.324 4.324 5.114 -0.790 RESID 327 (C): C 175.898 175.898 176.638 -0.740 RESID 327 (C): CA 57.928 57.928 56.761 1.167 RESID 327 (C): CB 31.298 31.298 28.352 2.946 RESID 327 (C): H 8.055 8.055 8.570 -0.515 RESID 328 (Y): N 129.752 129.752 125.954 3.798 RESID 328 (Y): HA 4.488 4.488 4.488 0.000 RESID 328 (Y): C 178.625 178.625 176.329 2.296 RESID 328 (Y): CA 58.951 58.951 59.737 -0.786 RESID 328 (Y): CB 37.712 37.712 37.967 -0.255 RESID 328 (Y): H 9.082 9.082 8.640 0.442 RESID 329 (L): N 124.057 124.057 117.977 6.080 RESID 329 (L): HA 3.749 3.749 4.483 -0.734 RESID 329 (L): C 176.268 176.268 176.128 0.140 RESID 329 (L): CA 56.514 56.514 54.647 1.867 RESID 329 (L): CB 42.975 42.975 41.863 1.112 RESID 329 (L): H 8.140 8.140 7.238 0.902 RESID 330 (C): N 117.734 117.734 116.578 1.156 RESID 330 (C): HA 4.741 4.741 4.808 -0.067 RESID 330 (C): C 177.769 177.769 172.540 5.229 RESID 330 (C): CA 58.459 58.459 57.230 1.228 RESID 330 (C): CB 30.918 30.918 30.855 0.063 RESID 330 (C): H 7.971 7.971 7.163 0.808 RESID 331 (K): N 118.437 118.437 120.448 -2.011 RESID 331 (K): HA 3.980 3.980 4.462 -0.482 RESID 331 (K): C 178.178 178.178 175.109 3.069 RESID 331 (K): CA 57.520 57.520 56.512 1.008 RESID 331 (K): CB 29.278 29.278 32.711 -3.433 RESID 331 (K): H 7.842 7.842 8.344 -0.502 RESID 332 (Q): N 118.445 118.445 119.352 -0.907 RESID 332 (Q): HA 4.574 4.574 4.578 -0.004 RESID 332 (Q): C 177.619 177.619 175.019 2.600 RESID 332 (Q): CA 54.362 54.362 54.778 -0.416 RESID 332 (Q): CB 31.843 31.843 30.201 1.642 RESID 332 (Q): H 8.306 8.306 8.229 0.077 RESID 333 (K): N 122.851 122.851 123.809 -0.958 RESID 333 (K): HA 4.222 4.222 4.322 -0.100 RESID 333 (K): C 175.456 175.456 176.705 -1.249 RESID 333 (K): CA 57.729 57.729 56.356 1.373 RESID 333 (K): CB 32.925 32.925 30.905 2.020 RESID 333 (K): H 8.545 8.545 8.513 0.032 RESID 334 (G): N 107.216 107.216 113.427 -6.211 RESID 334 (G): C 180.017 180.017 173.349 6.668 RESID 334 (G): CA 45.559 45.559 45.312 0.247 RESID 334 (G): H 8.348 8.348 8.209 0.139 RESID 335 (V): N 117.437 117.437 123.848 -6.411 RESID 335 (V): HA 4.133 4.133 4.369 -0.236 RESID 335 (V): C 177.439 177.439 175.381 2.058 RESID 335 (V): CA 61.502 61.502 63.858 -2.356 RESID 335 (V): CB 33.563 33.563 33.504 0.059 RESID 335 (V): H 7.867 7.867 8.557 -0.690 RESID 336 (G): N 110.723 110.723 110.268 0.455 RESID 336 (G): C 180.088 180.088 173.525 6.563 RESID 336 (G): CA 44.344 44.344 46.025 -1.681 RESID 336 (G): H 8.186 8.186 8.658 -0.472 RESID 337 (A): N 122.643 122.643 125.392 -2.749 RESID 337 (A): HA 4.193 4.193 4.772 -0.579 RESID 337 (A): C 175.274 175.274 176.114 -0.840 RESID 337 (A): CA 52.904 52.904 51.339 1.565 RESID 337 (A): CB 19.677 19.677 20.130 -0.453 RESID 337 (A): H 8.269 8.269 8.007 0.262 RESID 338 (S): N 117.644 117.644 119.405 -1.761 RESID 338 (S): HA 4.775 4.775 4.817 -0.042 RESID 338 (S): C 180.923 180.923 173.267 7.656 RESID 338 (S): CA 57.406 57.406 57.033 0.373 RESID 338 (S): CB 65.388 65.388 65.456 -0.068 RESID 338 (S): H 8.415 8.415 8.509 -0.094 RESID 339 (I): N 121.240 121.240 121.846 -0.606 RESID 339 (I): HA 4.123 4.123 4.357 -0.234 RESID 339 (I): C 181.302 181.302 172.898 8.404 RESID 339 (I): CA 59.768 59.768 59.627 0.142 RESID 339 (I): CB 41.252 41.252 41.326 -0.074 RESID 339 (I): H 8.522 8.522 8.867 -0.345 RESID 340 (Q): N 120.384 120.384 124.599 -4.215 RESID 340 (Q): HA 4.335 4.335 4.816 -0.481 RESID 340 (Q): C 179.377 179.377 174.485 4.892 RESID 340 (Q): CA 53.739 53.739 54.350 -0.611 RESID 340 (Q): CB 32.179 32.179 31.982 0.197 RESID 340 (Q): H 7.720 7.720 8.222 -0.502 RESID 341 (C): N 125.463 125.463 127.034 -1.571 RESID 341 (C): HA 4.036 4.036 4.765 -0.729 RESID 341 (C): C 178.269 178.269 176.264 2.005 RESID 341 (C): CA 60.992 60.992 58.799 2.193 RESID 341 (C): CB 32.346 32.346 28.113 4.233 RESID 341 (C): H 8.292 8.292 8.628 -0.336 RESID 342 (H): N 126.611 126.611 127.275 -0.664 RESID 342 (H): HA 4.128 4.128 4.312 -0.184 RESID 342 (H): CA 57.556 57.556 57.328 0.228 RESID 342 (H): CB 29.945 29.945 31.471 -1.526 RESID 342 (H): H 8.722 8.722 8.356 0.366 RESID 343 (K): N 124.049 124.049 117.233 6.816 RESID 343 (K): HA 3.940 3.940 3.901 0.039 RESID 343 (K): C 176.701 176.701 175.943 0.758 RESID 343 (K): CA 56.155 56.155 56.026 0.129 RESID 343 (K): CB 33.033 33.033 32.571 0.462 RESID 343 (K): H 8.567 8.567 7.975 0.592 RESID 344 (A): N 130.751 130.751 128.576 2.175 RESID 344 (A): HA 3.733 3.733 3.210 0.523 RESID 344 (A): C 175.302 175.302 177.695 -2.393 RESID 344 (A): CA 53.917 53.917 53.708 0.209 RESID 344 (A): CB 18.206 18.206 18.356 -0.150 RESID 344 (A): H 8.363 8.363 8.459 -0.096 RESID 345 (N): N 114.094 114.094 115.946 -1.852 RESID 345 (N): HA 3.885 3.885 4.605 -0.720 RESID 345 (N): C 181.195 181.195 176.414 4.781 RESID 345 (N): CA 53.606 53.606 54.982 -1.376 RESID 345 (N): CB 37.443 37.443 38.754 -1.311 RESID 345 (N): H 8.292 8.292 8.456 -0.164 RESID 346 (C): N 121.417 121.417 118.479 2.938 RESID 346 (C): C 178.723 178.723 175.833 2.890 RESID 346 (C): H 7.283 7.283 7.756 -0.473 RESID 347 (Y): HA 4.212 4.212 4.267 -0.055 RESID 347 (Y): C 178.156 178.156 174.435 3.721 RESID 347 (Y): CA 56.478 56.478 59.135 -2.657 RESID 347 (Y): CB 37.446 37.446 35.570 1.876 RESID 347 (Y): H 7.923 7.923 8.090 -0.167 RESID 348 (T): N 122.674 122.674 115.393 7.281 RESID 348 (T): HA 3.806 3.806 4.732 -0.926 RESID 348 (T): C 182.343 182.343 173.171 9.172 RESID 348 (T): CA 64.932 64.932 61.604 3.328 RESID 348 (T): CB 68.772 68.772 71.260 -2.488 RESID 348 (T): H 8.421 8.421 7.754 0.667 RESID 349 (A): N 130.177 130.177 127.151 3.026 RESID 349 (A): HA 4.967 4.967 5.364 -0.397 RESID 349 (A): C 176.955 176.955 175.958 0.997 RESID 349 (A): CA 49.997 49.997 50.767 -0.770 RESID 349 (A): CB 23.467 23.467 21.660 1.807 RESID 349 (A): H 8.856 8.856 8.787 0.069 RESID 350 (F): N 113.053 113.053 118.923 -5.870 RESID 350 (F): HA 5.525 5.525 4.779 0.746 RESID 350 (F): C 177.894 177.894 173.402 4.492 RESID 350 (F): CA 53.625 53.625 56.312 -2.687 RESID 350 (F): CB 39.459 39.459 40.834 -1.375 RESID 350 (F): H 7.912 7.912 8.989 -1.077 RESID 351 (H): N 118.497 118.497 118.415 0.082 RESID 351 (H): HA 4.892 4.892 4.835 0.057 RESID 351 (H): C 176.371 176.371 176.831 -0.460 RESID 351 (H): CA 58.019 58.019 57.051 0.968 RESID 351 (H): CB 31.716 31.716 30.218 1.498 RESID 351 (H): H 9.335 9.335 8.474 0.861 RESID 352 (V): N 124.407 124.407 122.589 1.818 RESID 352 (V): HA 3.476 3.476 3.721 -0.245 RESID 352 (V): C 175.305 175.305 177.645 -2.340 RESID 352 (V): CA 67.359 67.359 67.544 -0.185 RESID 352 (V): CB 31.627 31.627 31.794 -0.167 RESID 352 (V): H 8.654 8.654 8.156 0.498 RESID 353 (T): N 111.166 111.166 115.943 -4.777 RESID 353 (T): HA 3.997 3.997 4.209 -0.212 RESID 353 (T): C 175.010 175.010 176.314 -1.304 RESID 353 (T): CA 65.008 65.008 65.607 -0.599 RESID 353 (T): CB 67.830 67.830 68.308 -0.478 RESID 353 (T): H 8.370 8.370 8.270 0.100 RESID 354 (C): N 120.975 120.975 119.414 1.561 RESID 354 (C): HA 3.762 3.762 4.112 -0.350 RESID 354 (C): C 175.912 175.912 177.126 -1.214 RESID 354 (C): CA 63.372 63.372 62.779 0.593 RESID 354 (C): CB 29.076 29.076 25.793 3.283 RESID 354 (C): H 6.668 6.668 8.658 -1.990 RESID 355 (A): N 123.247 123.247 123.316 -0.069 RESID 355 (A): HA 3.511 3.511 4.099 -0.588 RESID 355 (A): C 174.031 174.031 179.548 -5.517 RESID 355 (A): CA 55.045 55.045 55.283 -0.238 RESID 355 (A): CB 19.962 19.962 18.710 1.252 RESID 355 (A): H 8.481 8.481 7.961 0.520 RESID 356 (Q): N 118.150 118.150 117.769 0.381 RESID 356 (Q): HA 4.003 4.003 3.997 0.006 RESID 356 (Q): C 173.755 173.755 178.708 -4.953 RESID 356 (Q): CA 58.728 58.728 58.732 -0.004 RESID 356 (Q): CB 28.196 28.196 28.709 -0.513 RESID 356 (Q): H 8.055 8.055 7.872 0.183 RESID 357 (K): N 120.248 120.248 118.951 1.297 RESID 357 (K): HA 3.866 3.866 4.153 -0.287 RESID 357 (K): C 175.624 175.624 178.504 -2.880 RESID 357 (K): CA 58.989 58.989 58.132 0.857 RESID 357 (K): CB 32.377 32.377 32.712 -0.336 RESID 357 (K): H 7.628 7.628 7.761 -0.133 RESID 358 (A): N 118.343 118.343 119.450 -1.107 RESID 358 (A): HA 4.138 4.138 4.211 -0.073 RESID 358 (A): C 176.132 176.132 178.257 -2.125 RESID 358 (A): CA 52.263 52.263 53.302 -1.039 RESID 358 (A): CB 19.690 19.690 19.352 0.338 RESID 358 (A): H 7.558 7.558 7.851 -0.293 RESID 359 (G): N 107.058 107.058 106.265 0.793 RESID 359 (G): C 178.221 178.221 174.627 3.594 RESID 359 (G): CA 46.323 46.323 45.218 1.105 RESID 359 (G): H 7.481 7.481 8.146 -0.665 RESID 360 (L): N 118.335 118.335 116.159 2.176 RESID 360 (L): HA 4.002 4.002 4.542 -0.540 RESID 360 (L): C 176.917 176.917 176.747 0.170 RESID 360 (L): CA 54.926 54.926 54.335 0.591 RESID 360 (L): CB 39.949 39.949 42.535 -2.586 RESID 360 (L): H 7.502 7.502 7.239 0.263 RESID 361 (Y): N 124.191 124.191 121.478 2.713 RESID 361 (Y): HA 4.024 4.024 4.489 -0.465 RESID 361 (Y): C 178.584 178.584 175.082 3.502 RESID 361 (Y): CA 59.385 59.385 59.673 -0.288 RESID 361 (Y): CB 39.068 39.068 39.475 -0.407 RESID 361 (Y): H 9.307 9.307 8.684 0.623 RESID 362 (M): N 127.473 127.473 126.613 0.860 RESID 362 (M): HA 4.953 4.953 4.637 0.316 RESID 362 (M): C 179.342 179.342 174.609 4.733 RESID 362 (M): CA 54.918 54.918 54.151 0.767 RESID 362 (M): CB 35.857 35.857 36.208 -0.351 RESID 362 (M): H 7.575 7.575 7.847 -0.272 RESID 363 (K): N 124.429 124.429 122.411 2.018 RESID 363 (K): HA 4.339 4.339 4.635 -0.296 RESID 363 (K): C 178.541 178.541 174.788 3.753 RESID 363 (K): CA 54.939 54.939 54.532 0.407 RESID 363 (K): CB 35.977 35.977 36.079 -0.102 RESID 363 (K): H 8.575 8.575 8.521 0.054 RESID 364 (M): N 123.350 123.350 119.937 3.413 RESID 364 (M): HA 4.801 4.801 4.608 0.193 RESID 364 (M): C 178.016 178.016 174.587 3.429 RESID 364 (M): CA 54.111 54.111 55.463 -1.352 RESID 364 (M): H 8.484 8.484 8.550 -0.066 RESID 365 (E): N 121.319 121.319 123.070 -1.751 RESID 365 (E): H 8.193 8.193 8.444 -0.251 RESID 366 (P): HA 4.665 4.665 4.475 0.190 RESID 366 (P): C 176.742 176.742 175.474 1.268 RESID 366 (P): CA 62.524 62.524 62.533 -0.009 RESID 366 (P): CB 32.125 32.125 32.462 -0.337 RESID 367 (V): N 122.754 122.754 121.477 1.277 RESID 367 (V): HA 4.105 4.105 4.577 -0.472 RESID 367 (V): C 178.435 178.435 174.165 4.270 RESID 367 (V): CA 61.529 61.529 58.881 2.648 RESID 367 (V): CB 34.057 34.057 36.036 -1.979 RESID 367 (V): H 8.509 8.509 8.066 0.443 RESID 368 (K): N 126.381 126.381 121.652 4.729 RESID 368 (K): HA 4.180 4.180 4.726 -0.546 RESID 368 (K): C 177.499 177.499 176.662 0.837 RESID 368 (K): CA 56.047 56.047 55.014 1.033 RESID 368 (K): CB 33.313 33.313 33.582 -0.269 RESID 368 (K): H 8.379 8.379 8.188 0.191 RESID 369 (E): N 123.927 123.927 116.538 7.389 RESID 369 (E): HA 4.246 4.246 3.950 0.296 RESID 369 (E): C 177.861 177.861 175.171 2.690 RESID 369 (E): CA 55.596 55.596 58.234 -2.638 RESID 369 (E): CB 31.289 31.289 29.552 1.737 RESID 369 (E): H 8.355 8.355 8.395 -0.040 RESID 370 (L): N 124.406 124.406 117.787 6.619 RESID 370 (L): HA 4.356 4.356 4.537 -0.181 RESID 370 (L): C 176.026 176.026 175.740 0.286 RESID 370 (L): CA 55.223 55.223 56.082 -0.859 RESID 370 (L): CB 42.061 42.061 45.442 -3.381 RESID 370 (L): H 8.419 8.419 8.221 0.198 RESID 371 (T): N 114.722 114.722 110.819 3.903 RESID 371 (T): HA 4.306 4.306 4.586 -0.280 RESID 371 (T): C 178.158 178.158 175.039 3.119 RESID 371 (T): CA 61.196 61.196 60.427 0.769 RESID 371 (T): CB 70.416 70.416 71.415 -0.999 RESID 371 (T): H 7.966 7.966 8.225 -0.259 RESID 372 (G): N 111.711 111.711 107.884 3.827 RESID 372 (G): C 178.512 178.512 175.156 3.356 RESID 372 (G): CA 46.227 46.227 46.297 -0.070 RESID 372 (G): H 8.565 8.565 8.505 0.060 RESID 373 (G): N 108.771 108.771 108.974 -0.203 RESID 373 (G): C 178.999 178.999 174.621 4.378 RESID 373 (G): CA 45.287 45.287 44.783 0.504 RESID 373 (G): H 8.227 8.227 8.081 0.146 RESID 374 (G): N 108.901 108.901 110.712 -1.811 RESID 374 (G): C 179.721 179.721 173.270 6.451 RESID 374 (G): CA 44.987 44.987 45.139 -0.152 RESID 374 (G): H 7.876 7.876 7.691 0.185 RESID 375 (T): N 114.505 114.505 120.926 -6.421 RESID 375 (T): HA 4.450 4.450 4.569 -0.119 RESID 375 (T): C 178.997 178.997 173.684 5.313 RESID 375 (T): CA 61.900 61.900 61.563 0.337 RESID 375 (T): CB 70.047 70.047 70.097 -0.051 RESID 375 (T): H 8.112 8.112 8.225 -0.113 RESID 376 (T): N 118.054 118.054 119.597 -1.543 RESID 376 (T): HA 4.302 4.302 4.587 -0.285 RESID 376 (T): C 180.403 180.403 172.562 7.841 RESID 376 (T): CA 61.114 61.114 60.614 0.500 RESID 376 (T): CB 70.422 70.422 69.599 0.823 RESID 376 (T): H 8.259 8.259 8.143 0.116 RESID 377 (F): N 122.009 122.009 117.970 4.039 RESID 377 (F): HA 4.910 4.910 4.952 -0.042 RESID 377 (F): C 177.972 177.972 174.734 3.238 RESID 377 (F): CA 57.227 57.227 55.799 1.428 RESID 377 (F): CB 40.873 40.873 40.913 -0.040 RESID 377 (F): H 8.351 8.351 7.598 0.753 RESID 378 (S): N 117.853 117.853 114.898 2.955 RESID 378 (S): HA 4.493 4.493 4.870 -0.377 RESID 378 (S): C 180.063 180.063 172.514 7.549 RESID 378 (S): CA 57.276 57.276 57.951 -0.675 RESID 378 (S): CB 64.612 64.612 65.910 -1.298 RESID 378 (S): H 8.519 8.519 8.695 -0.176 RESID 379 (V): N 120.162 120.162 119.597 0.565 RESID 379 (V): HA 4.441 4.441 4.286 0.155 RESID 379 (V): C 178.192 178.192 174.362 3.830 RESID 379 (V): CA 61.369 61.369 61.961 -0.592 RESID 379 (V): CB 33.944 33.944 34.806 -0.862 RESID 379 (V): H 8.277 8.277 8.386 -0.109 RESID 380 (R): N 126.538 126.538 124.706 1.832 RESID 380 (R): HA 4.430 4.430 4.727 -0.297 RESID 380 (R): C 177.524 177.524 174.772 2.752 RESID 380 (R): CA 54.744 54.744 54.970 -0.226 RESID 380 (R): CB 32.635 32.635 31.644 0.991 RESID 380 (R): H 8.727 8.727 8.410 0.317 RESID 381 (K): N 126.485 126.485 125.716 0.769 RESID 381 (K): HA 4.613 4.613 4.337 0.276 RESID 381 (K): C 178.050 178.050 176.095 1.955 RESID 381 (K): CA 56.325 56.325 55.870 0.455 RESID 381 (K): CB 33.149 33.149 33.549 -0.400 RESID 381 (K): H 8.636 8.636 8.563 0.073 RESID 382 (T): N 120.767 120.767 122.474 -1.707 RESID 382 (T): HA 3.791 3.791 4.330 -0.539 RESID 382 (T): C 181.578 181.578 172.462 9.116 RESID 382 (T): CA 61.703 61.703 61.684 0.019 RESID 382 (T): CB 70.771 70.771 69.867 0.904 RESID 382 (T): H 8.544 8.544 8.046 0.498 RESID 383 (A): N 126.390 126.390 129.104 -2.714 RESID 383 (A): HA 5.358 5.358 4.661 0.697 RESID 383 (A): C 178.931 178.931 175.489 3.442 RESID 383 (A): CA 50.669 50.669 50.605 0.064 RESID 383 (A): CB 24.682 24.682 21.523 3.159 RESID 383 (A): H 7.981 7.981 8.333 -0.352 RESID 384 (Y): N 116.182 116.182 119.461 -3.279 RESID 384 (Y): HA 5.920 5.920 4.964 0.956 RESID 384 (Y): C 177.384 177.384 176.083 1.301 RESID 384 (Y): CA 56.234 56.234 56.757 -0.523 RESID 384 (Y): CB 43.201 43.201 41.333 1.868 RESID 384 (Y): H 7.899 7.899 8.350 -0.451 RESID 385 (C): N 121.146 121.146 118.296 2.850 RESID 385 (C): HA 4.312 4.312 4.059 0.253 RESID 385 (C): C 178.543 178.543 176.148 2.395 RESID 385 (C): CA 58.293 58.293 58.425 -0.132 RESID 385 (C): CB 29.815 29.815 29.054 0.761 RESID 385 (C): H 9.855 9.855 8.585 1.270 RESID 386 (D): N 115.334 115.334 120.839 -5.505 RESID 386 (D): HA 3.946 3.946 4.554 -0.608 RESID 386 (D): C 175.510 175.510 177.533 -2.023 RESID 386 (D): CA 57.118 57.118 56.316 0.802 RESID 386 (D): CB 40.495 40.495 41.391 -0.896 RESID 386 (D): H 7.657 7.657 8.280 -0.623 RESID 387 (V): N 119.872 119.872 113.007 6.865 RESID 387 (V): HA 3.579 3.579 4.105 -0.526 RESID 387 (V): C 176.437 176.437 175.914 0.523 RESID 387 (V): CA 64.272 64.272 63.145 1.127 RESID 387 (V): CB 31.798 31.798 30.982 0.816 RESID 387 (V): H 7.601 7.601 7.512 0.089 RESID 388 (H): N 119.244 119.244 119.447 -0.203 RESID 388 (H): HA 4.632 4.632 4.558 0.074 RESID 388 (H): C 180.644 180.644 176.239 4.405 RESID 388 (H): CA 56.212 56.212 59.347 -3.135 RESID 388 (H): CB 31.774 31.774 31.572 0.202 RESID 388 (H): H 7.385 7.385 7.794 -0.409 RESID 389 (T): N 117.899 117.899 114.593 3.306 RESID 389 (T): HA 3.733 3.733 4.499 -0.766 RESID 389 (T): C 181.155 181.155 174.058 7.097 RESID 389 (T): CA 61.844 61.844 65.704 -3.860 RESID 389 (T): CB 70.285 70.285 67.160 3.125 RESID 389 (T): H 7.133 7.133 7.655 -0.522 RESID 390 (P): HA 4.192 4.192 4.324 -0.132 RESID 390 (P): CA 61.509 61.509 64.151 -2.642 RESID 390 (P): CB 30.773 30.773 30.097 0.676 RESID 391 (P): HA 4.220 4.220 4.353 -0.133 RESID 391 (P): C 175.949 175.949 176.990 -1.041 RESID 391 (P): CA 63.032 63.032 62.599 0.433 RESID 391 (P): CB 31.983 31.983 31.979 0.004 RESID 392 (G): N 109.626 109.626 107.961 1.665 RESID 392 (G): C 179.223 179.223 173.842 5.381 RESID 392 (G): CA 45.359 45.359 45.087 0.272 RESID 392 (G): H 8.367 8.367 8.484 -0.117 RESID 393 (S): N 115.675 115.675 119.774 -4.099 RESID 393 (S): HA 4.354 4.354 4.570 -0.216 RESID 393 (S): C 179.569 179.569 174.784 4.785 RESID 393 (S): CA 58.521 58.521 58.239 0.282 RESID 393 (S): CB 63.913 63.913 64.151 -0.238 RESID 393 (S): H 8.022 8.022 8.407 -0.385 N HA C CA CB H RESID 318 (I): 5.866 -0.263 5.582 0.023 -1.443 0.350 RESID 319 (P): ----- -0.131 ----- -2.166 -0.042 ----- RESID 320 (P): ----- -0.417 1.062 -0.341 1.062 ----- RESID 321 (A): -3.139 -0.884 -2.007 0.294 -0.881 0.277 RESID 322 (R): -0.464 -0.326 0.226 -0.976 -0.230 -0.340 RESID 323 (W): -1.436 -0.253 2.180 1.922 1.859 -0.849 RESID 324 (K): -0.164 -0.581 3.868 1.714 -2.391 -0.276 RESID 325 (L): -0.497 -0.523 -0.563 0.736 0.058 -0.726 RESID 326 (T): 2.386 -0.563 7.904 0.769 -0.213 -0.282 RESID 327 (C): 3.400 -0.790 -0.740 1.167 2.946 -0.515 RESID 328 (Y): 3.798 0.000 2.296 -0.786 -0.255 0.442 RESID 329 (L): 6.080 -0.734 0.140 1.867 1.112 0.902 RESID 330 (C): 1.156 -0.067 5.229 1.228 0.063 0.808 RESID 331 (K): -2.011 -0.482 3.069 1.008 -3.433 -0.502 RESID 332 (Q): -0.907 -0.004 2.600 -0.416 1.642 0.077 RESID 333 (K): -0.958 -0.100 -1.249 1.373 2.020 0.032 RESID 334 (G): -6.211 ----- 6.668 0.247 ----- 0.139 RESID 335 (V): -6.411 -0.236 2.058 -2.356 0.059 -0.690 RESID 336 (G): 0.455 ----- 6.563 -1.681 ----- -0.472 RESID 337 (A): -2.749 -0.579 -0.840 1.565 -0.453 0.262 RESID 338 (S): -1.761 -0.042 7.656 0.373 -0.068 -0.094 RESID 339 (I): -0.606 -0.234 8.404 0.142 -0.074 -0.345 RESID 340 (Q): -4.215 -0.481 4.892 -0.611 0.197 -0.502 RESID 341 (C): -1.571 -0.729 2.005 2.193 4.233 -0.336 RESID 342 (H): -0.664 -0.184 ----- 0.228 -1.526 0.366 RESID 343 (K): 6.816 0.039 0.758 0.129 0.462 0.592 RESID 344 (A): 2.175 0.523 -2.393 0.209 -0.150 -0.096 RESID 345 (N): -1.852 -0.720 4.781 -1.376 -1.311 -0.164 RESID 346 (C): 2.938 ----- 2.890 ----- ----- -0.473 RESID 347 (Y): ----- -0.055 3.721 -2.657 1.876 -0.167 RESID 348 (T): 7.281 -0.926 9.172 3.328 -2.488 0.667 RESID 349 (A): 3.026 -0.397 0.997 -0.770 1.807 0.069 RESID 350 (F): -5.870 0.746 4.492 -2.687 -1.375 -1.077 RESID 351 (H): 0.082 0.057 -0.460 0.968 1.498 0.861 RESID 352 (V): 1.818 -0.245 -2.340 -0.185 -0.167 0.498 RESID 353 (T): -4.777 -0.212 -1.304 -0.599 -0.478 0.100 RESID 354 (C): 1.561 -0.350 -1.214 0.593 3.283 -1.990 RESID 355 (A): -0.069 -0.588 -5.517 -0.238 1.252 0.520 RESID 356 (Q): 0.381 0.006 -4.953 -0.004 -0.513 0.183 RESID 357 (K): 1.297 -0.287 -2.880 0.857 -0.336 -0.133 RESID 358 (A): -1.107 -0.073 -2.125 -1.039 0.338 -0.293 RESID 359 (G): 0.793 ----- 3.594 1.105 ----- -0.665 RESID 360 (L): 2.176 -0.540 0.170 0.591 -2.586 0.263 RESID 361 (Y): 2.713 -0.465 3.502 -0.288 -0.407 0.623 RESID 362 (M): 0.860 0.316 4.733 0.767 -0.351 -0.272 RESID 363 (K): 2.018 -0.296 3.753 0.407 -0.102 0.054 RESID 364 (M): 3.413 0.193 3.429 -1.352 ----- -0.066 RESID 365 (E): -1.751 ----- ----- ----- ----- -0.251 RESID 366 (P): ----- 0.190 1.268 -0.009 -0.337 ----- RESID 367 (V): 1.277 -0.472 4.270 2.648 -1.979 0.443 RESID 368 (K): 4.729 -0.546 0.837 1.033 -0.269 0.191 RESID 369 (E): 7.389 0.296 2.690 -2.638 1.737 -0.040 RESID 370 (L): 6.619 -0.181 0.286 -0.859 -3.381 0.198 RESID 371 (T): 3.903 -0.280 3.119 0.769 -0.999 -0.259 RESID 372 (G): 3.827 ----- 3.356 -0.070 ----- 0.060 RESID 373 (G): -0.203 ----- 4.378 0.504 ----- 0.146 RESID 374 (G): -1.811 ----- 6.451 -0.152 ----- 0.185 RESID 375 (T): -6.421 -0.119 5.313 0.337 -0.051 -0.113 RESID 376 (T): -1.543 -0.285 7.841 0.500 0.823 0.116 RESID 377 (F): 4.039 -0.042 3.238 1.428 -0.040 0.753 RESID 378 (S): 2.955 -0.377 7.549 -0.675 -1.298 -0.176 RESID 379 (V): 0.565 0.155 3.830 -0.592 -0.862 -0.109 RESID 380 (R): 1.832 -0.297 2.752 -0.226 0.991 0.317 RESID 381 (K): 0.769 0.276 1.955 0.455 -0.400 0.073 RESID 382 (T): -1.707 -0.539 9.116 0.019 0.904 0.498 RESID 383 (A): -2.714 0.697 3.442 0.064 3.159 -0.352 RESID 384 (Y): -3.279 0.956 1.301 -0.523 1.868 -0.451 RESID 385 (C): 2.850 0.253 2.395 -0.132 0.761 1.270 RESID 386 (D): -5.505 -0.608 -2.023 0.802 -0.896 -0.623 RESID 387 (V): 6.865 -0.526 0.523 1.127 0.816 0.089 RESID 388 (H): -0.203 0.074 4.405 -3.135 0.202 -0.409 RESID 389 (T): 3.306 -0.766 7.097 -3.860 3.125 -0.522 RESID 390 (P): ----- -0.132 ----- -2.642 0.676 ----- RESID 391 (P): ----- -0.133 -1.041 0.433 0.004 ----- RESID 392 (G): 1.665 ----- 5.381 0.272 ----- -0.117 RESID 393 (S): -4.099 -0.216 4.785 0.282 -0.238 -0.385 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 71 Average Difference: -0.501 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 82 Average Difference: 0.199 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 4.171 ppm Count: 73 Average Difference: -2.588 +/- 3.293 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 75 Average Difference: 0.004 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 67 Average Difference: -0.130 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 72 Average Difference: 0.045 +/- 0.509 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 118.142 1.959 RESID 317 (N): HA 4.501 4.501 4.972 -0.471 RESID 317 (N): C 179.015 179.015 174.407 4.608 RESID 317 (N): CA 53.191 53.191 53.066 0.126 RESID 317 (N): CB 38.650 38.650 40.514 -1.864 RESID 317 (N): H 8.415 8.415 8.283 0.132 RESID 318 (I): N 122.869 122.869 125.289 -2.420 RESID 318 (I): HA 4.250 4.250 4.271 -0.021 RESID 318 (I): C 179.506 179.506 174.168 5.338 RESID 318 (I): CA 58.332 58.332 59.552 -1.220 RESID 318 (I): CB 38.713 38.713 37.553 1.160 RESID 318 (I): H 7.924 7.924 8.106 -0.182 RESID 319 (P): HA 4.359 4.359 4.748 -0.389 RESID 319 (P): CA 61.487 61.487 61.388 0.099 RESID 319 (P): CB 30.960 30.960 31.430 -0.470 RESID 320 (P): HA 3.968 3.968 4.403 -0.435 RESID 320 (P): C 176.730 176.730 175.928 0.802 RESID 320 (P): CA 62.874 62.874 62.963 -0.089 RESID 320 (P): CB 31.948 31.948 32.250 -0.302 RESID 321 (A): N 123.469 123.469 127.144 -3.675 RESID 321 (A): HA 3.952 3.952 4.122 -0.170 RESID 321 (A): C 175.208 175.208 177.160 -1.952 RESID 321 (A): CA 52.876 52.876 52.295 0.581 RESID 321 (A): CB 18.896 18.896 19.436 -0.540 RESID 321 (A): H 8.108 8.108 8.176 -0.068 RESID 322 (R): N 118.725 118.725 122.488 -3.763 RESID 322 (R): HA 3.943 3.943 4.517 -0.574 RESID 322 (R): C 176.870 176.870 175.558 1.312 RESID 322 (R): CA 56.737 56.737 54.794 1.944 RESID 322 (R): CB 30.230 30.230 28.408 1.822 RESID 322 (R): H 8.077 8.077 8.645 -0.568 RESID 323 (W): N 120.113 120.113 123.292 -3.179 RESID 323 (W): HA 4.471 4.471 4.815 -0.344 RESID 323 (W): C 177.322 177.322 174.938 2.384 RESID 323 (W): CA 57.143 57.143 53.117 4.026 RESID 323 (W): CB 29.192 29.192 27.620 1.572 RESID 323 (W): H 7.634 7.634 8.007 -0.373 RESID 324 (K): N 121.400 121.400 123.250 -1.850 RESID 324 (K): HA 3.951 3.951 4.469 -0.518 RESID 324 (K): C 179.457 179.457 175.905 3.552 RESID 324 (K): CA 56.502 56.502 55.341 1.161 RESID 324 (K): CB 32.867 32.867 33.266 -0.399 RESID 324 (K): H 7.735 7.735 7.874 -0.139 RESID 325 (L): N 121.064 121.064 121.202 -0.138 RESID 325 (L): HA 4.141 4.141 4.859 -0.718 RESID 325 (L): C 176.781 176.781 175.915 0.866 RESID 325 (L): CA 54.574 54.574 53.566 1.008 RESID 325 (L): CB 42.252 42.252 42.859 -0.607 RESID 325 (L): H 7.708 7.708 7.977 -0.269 RESID 326 (T): N 117.252 117.252 115.473 1.779 RESID 326 (T): HA 3.935 3.935 4.614 -0.679 RESID 326 (T): C 180.854 180.854 173.156 7.698 RESID 326 (T): CA 61.977 61.977 61.603 0.374 RESID 326 (T): CB 70.166 70.166 70.126 0.040 RESID 326 (T): H 7.915 7.915 8.167 -0.252 RESID 327 (C): N 127.254 127.254 121.992 5.262 RESID 327 (C): HA 4.324 4.324 5.246 -0.922 RESID 327 (C): C 175.898 175.898 175.862 0.036 RESID 327 (C): CA 57.928 57.928 56.355 1.573 RESID 327 (C): CB 31.298 31.298 29.669 1.629 RESID 327 (C): H 8.055 8.055 8.497 -0.442 RESID 328 (Y): N 129.752 129.752 120.865 8.887 RESID 328 (Y): HA 4.488 4.488 4.692 -0.204 RESID 328 (Y): C 178.625 178.625 176.734 1.891 RESID 328 (Y): CA 58.951 58.951 59.219 -0.268 RESID 328 (Y): CB 37.712 37.712 38.544 -0.832 RESID 328 (Y): H 9.082 9.082 8.173 0.909 RESID 329 (L): N 124.057 124.057 118.261 5.796 RESID 329 (L): HA 3.749 3.749 4.300 -0.551 RESID 329 (L): C 176.268 176.268 176.493 -0.225 RESID 329 (L): CA 56.514 56.514 55.372 1.142 RESID 329 (L): CB 42.975 42.975 42.231 0.744 RESID 329 (L): H 8.140 8.140 7.333 0.807 RESID 330 (C): N 117.734 117.734 116.066 1.668 RESID 330 (C): HA 4.741 4.741 4.744 -0.003 RESID 330 (C): C 177.769 177.769 172.586 5.183 RESID 330 (C): CA 58.459 58.459 56.744 1.715 RESID 330 (C): CB 30.918 30.918 30.597 0.321 RESID 330 (C): H 7.971 7.971 7.173 0.798 RESID 331 (K): N 118.437 118.437 119.879 -1.442 RESID 331 (K): HA 3.980 3.980 4.471 -0.491 RESID 331 (K): C 178.178 178.178 175.043 3.135 RESID 331 (K): CA 57.520 57.520 56.343 1.177 RESID 331 (K): CB 29.278 29.278 32.444 -3.166 RESID 331 (K): H 7.842 7.842 8.332 -0.490 RESID 332 (Q): N 118.445 118.445 119.823 -1.378 RESID 332 (Q): HA 4.574 4.574 4.535 0.039 RESID 332 (Q): C 177.619 177.619 175.198 2.421 RESID 332 (Q): CA 54.362 54.362 55.207 -0.845 RESID 332 (Q): CB 31.843 31.843 30.804 1.039 RESID 332 (Q): H 8.306 8.306 8.231 0.075 RESID 333 (K): N 122.851 122.851 123.057 -0.206 RESID 333 (K): HA 4.222 4.222 4.446 -0.224 RESID 333 (K): C 175.456 175.456 176.549 -1.093 RESID 333 (K): CA 57.729 57.729 56.114 1.615 RESID 333 (K): CB 32.925 32.925 30.797 2.128 RESID 333 (K): H 8.545 8.545 8.680 -0.135 RESID 334 (G): N 107.216 107.216 111.685 -4.469 RESID 334 (G): C 180.017 180.017 173.314 6.703 RESID 334 (G): CA 45.559 45.559 45.088 0.471 RESID 334 (G): H 8.348 8.348 8.334 0.014 RESID 335 (V): N 117.437 117.437 116.973 0.464 RESID 335 (V): HA 4.133 4.133 4.404 -0.271 RESID 335 (V): C 177.439 177.439 175.496 1.943 RESID 335 (V): CA 61.502 61.502 62.608 -1.107 RESID 335 (V): CB 33.563 33.563 32.891 0.672 RESID 335 (V): H 7.867 7.867 8.071 -0.204 RESID 336 (G): N 110.723 110.723 110.129 0.594 RESID 336 (G): C 180.088 180.088 173.918 6.170 RESID 336 (G): CA 44.344 44.344 45.891 -1.547 RESID 336 (G): H 8.186 8.186 8.576 -0.390 RESID 337 (A): N 122.643 122.643 124.547 -1.904 RESID 337 (A): HA 4.193 4.193 4.780 -0.587 RESID 337 (A): C 175.274 175.274 175.738 -0.464 RESID 337 (A): CA 52.904 52.904 51.368 1.536 RESID 337 (A): CB 19.677 19.677 20.831 -1.154 RESID 337 (A): H 8.269 8.269 7.904 0.365 RESID 338 (S): N 117.644 117.644 115.910 1.734 RESID 338 (S): HA 4.775 4.775 4.520 0.255 RESID 338 (S): C 180.923 180.923 173.018 7.905 RESID 338 (S): CA 57.406 57.406 57.618 -0.213 RESID 338 (S): CB 65.388 65.388 64.804 0.584 RESID 338 (S): H 8.415 8.415 8.308 0.107 RESID 339 (I): N 121.240 121.240 123.977 -2.737 RESID 339 (I): HA 4.123 4.123 4.185 -0.062 RESID 339 (I): C 181.302 181.302 173.437 7.865 RESID 339 (I): CA 59.768 59.768 58.856 0.912 RESID 339 (I): CB 41.252 41.252 41.225 0.027 RESID 339 (I): H 8.522 8.522 8.735 -0.213 RESID 340 (Q): N 120.384 120.384 124.921 -4.537 RESID 340 (Q): HA 4.335 4.335 4.656 -0.321 RESID 340 (Q): C 179.377 179.377 174.763 4.614 RESID 340 (Q): CA 53.739 53.739 54.266 -0.527 RESID 340 (Q): CB 32.179 32.179 31.683 0.496 RESID 340 (Q): H 7.720 7.720 8.059 -0.339 RESID 341 (C): N 125.463 125.463 126.852 -1.389 RESID 341 (C): HA 4.036 4.036 4.867 -0.831 RESID 341 (C): C 178.269 178.269 176.422 1.847 RESID 341 (C): CA 60.992 60.992 59.001 1.991 RESID 341 (C): CB 32.346 32.346 28.137 4.209 RESID 341 (C): H 8.292 8.292 8.661 -0.369 RESID 342 (H): N 126.611 126.611 128.387 -1.776 RESID 342 (H): HA 4.128 4.128 4.350 -0.222 RESID 342 (H): CA 57.556 57.556 57.678 -0.122 RESID 342 (H): CB 29.945 29.945 31.084 -1.139 RESID 342 (H): H 8.722 8.722 8.700 0.022 RESID 343 (K): N 124.049 124.049 116.927 7.122 RESID 343 (K): HA 3.940 3.940 3.882 0.058 RESID 343 (K): C 176.701 176.701 176.033 0.668 RESID 343 (K): CA 56.155 56.155 56.093 0.062 RESID 343 (K): CB 33.033 33.033 32.419 0.614 RESID 343 (K): H 8.567 8.567 7.993 0.574 RESID 344 (A): N 130.751 130.751 128.547 2.204 RESID 344 (A): HA 3.733 3.733 3.154 0.579 RESID 344 (A): C 175.302 175.302 177.685 -2.383 RESID 344 (A): CA 53.917 53.917 53.694 0.223 RESID 344 (A): CB 18.206 18.206 18.371 -0.165 RESID 344 (A): H 8.363 8.363 8.462 -0.099 RESID 345 (N): N 114.094 114.094 115.831 -1.737 RESID 345 (N): HA 3.885 3.885 4.603 -0.718 RESID 345 (N): C 181.195 181.195 176.332 4.863 RESID 345 (N): CA 53.606 53.606 54.944 -1.338 RESID 345 (N): CB 37.443 37.443 38.775 -1.331 RESID 345 (N): H 8.292 8.292 8.448 -0.156 RESID 346 (C): N 121.417 121.417 118.229 3.188 RESID 346 (C): C 178.723 178.723 175.289 3.434 RESID 346 (C): H 7.283 7.283 7.741 -0.458 RESID 347 (Y): HA 4.212 4.212 4.263 -0.051 RESID 347 (Y): C 178.156 178.156 174.689 3.467 RESID 347 (Y): CA 56.478 56.478 59.323 -2.845 RESID 347 (Y): CB 37.446 37.446 35.546 1.900 RESID 347 (Y): H 7.923 7.923 8.069 -0.146 RESID 348 (T): N 122.674 122.674 115.870 6.804 RESID 348 (T): HA 3.806 3.806 4.715 -0.909 RESID 348 (T): C 182.343 182.343 173.072 9.271 RESID 348 (T): CA 64.932 64.932 61.867 3.065 RESID 348 (T): CB 68.772 68.772 71.134 -2.362 RESID 348 (T): H 8.421 8.421 7.770 0.651 RESID 349 (A): N 130.177 130.177 126.870 3.307 RESID 349 (A): HA 4.967 4.967 5.133 -0.166 RESID 349 (A): C 176.955 176.955 175.886 1.069 RESID 349 (A): CA 49.997 49.997 50.587 -0.590 RESID 349 (A): CB 23.467 23.467 21.666 1.800 RESID 349 (A): H 8.856 8.856 8.822 0.034 RESID 350 (F): N 113.053 113.053 118.213 -5.160 RESID 350 (F): HA 5.525 5.525 4.660 0.865 RESID 350 (F): C 177.894 177.894 173.359 4.535 RESID 350 (F): CA 53.625 53.625 56.186 -2.561 RESID 350 (F): CB 39.459 39.459 40.746 -1.287 RESID 350 (F): H 7.912 7.912 8.769 -0.857 RESID 351 (H): N 118.497 118.497 119.715 -1.218 RESID 351 (H): HA 4.892 4.892 4.896 -0.004 RESID 351 (H): C 176.371 176.371 176.416 -0.045 RESID 351 (H): CA 58.019 58.019 55.700 2.319 RESID 351 (H): CB 31.716 31.716 30.313 1.403 RESID 351 (H): H 9.335 9.335 8.107 1.228 RESID 352 (V): N 124.407 124.407 123.932 0.475 RESID 352 (V): HA 3.476 3.476 3.818 -0.342 RESID 352 (V): C 175.305 175.305 177.833 -2.528 RESID 352 (V): CA 67.359 67.359 66.849 0.510 RESID 352 (V): CB 31.627 31.627 31.208 0.419 RESID 352 (V): H 8.654 8.654 8.743 -0.089 RESID 353 (T): N 111.166 111.166 115.557 -4.391 RESID 353 (T): HA 3.997 3.997 4.130 -0.133 RESID 353 (T): C 175.010 175.010 176.138 -1.128 RESID 353 (T): CA 65.008 65.008 65.536 -0.528 RESID 353 (T): CB 67.830 67.830 68.652 -0.822 RESID 353 (T): H 8.370 8.370 8.404 -0.034 RESID 354 (C): N 120.975 120.975 117.380 3.595 RESID 354 (C): HA 3.762 3.762 4.297 -0.535 RESID 354 (C): C 175.912 175.912 176.648 -0.736 RESID 354 (C): CA 63.372 63.372 59.830 3.542 RESID 354 (C): CB 29.076 29.076 25.995 3.080 RESID 354 (C): H 6.668 6.668 8.525 -1.857 RESID 355 (A): N 123.247 123.247 125.411 -2.164 RESID 355 (A): HA 3.511 3.511 4.002 -0.491 RESID 355 (A): C 174.031 174.031 179.424 -5.393 RESID 355 (A): CA 55.045 55.045 55.047 -0.002 RESID 355 (A): CB 19.962 19.962 18.661 1.301 RESID 355 (A): H 8.481 8.481 8.552 -0.071 RESID 356 (Q): N 118.150 118.150 117.704 0.446 RESID 356 (Q): HA 4.003 4.003 4.037 -0.034 RESID 356 (Q): C 173.755 173.755 178.457 -4.702 RESID 356 (Q): CA 58.728 58.728 58.903 -0.175 RESID 356 (Q): CB 28.196 28.196 28.824 -0.628 RESID 356 (Q): H 8.055 8.055 8.268 -0.213 RESID 357 (K): N 120.248 120.248 118.250 1.998 RESID 357 (K): HA 3.866 3.866 4.169 -0.303 RESID 357 (K): C 175.624 175.624 178.096 -2.472 RESID 357 (K): CA 58.989 58.989 57.690 1.300 RESID 357 (K): CB 32.377 32.377 32.295 0.082 RESID 357 (K): H 7.628 7.628 7.562 0.066 RESID 358 (A): N 118.343 118.343 120.436 -2.093 RESID 358 (A): HA 4.138 4.138 4.242 -0.104 RESID 358 (A): C 176.132 176.132 178.321 -2.189 RESID 358 (A): CA 52.263 52.263 53.427 -1.164 RESID 358 (A): CB 19.690 19.690 19.732 -0.042 RESID 358 (A): H 7.558 7.558 7.450 0.108 RESID 359 (G): N 107.058 107.058 106.849 0.209 RESID 359 (G): C 178.221 178.221 173.941 4.280 RESID 359 (G): CA 46.323 46.323 44.730 1.593 RESID 359 (G): H 7.481 7.481 8.086 -0.605 RESID 360 (L): N 118.335 118.335 116.987 1.348 RESID 360 (L): HA 4.002 4.002 4.840 -0.838 RESID 360 (L): C 176.917 176.917 176.134 0.783 RESID 360 (L): CA 54.926 54.926 52.587 2.339 RESID 360 (L): CB 39.949 39.949 43.070 -3.121 RESID 360 (L): H 7.502 7.502 7.372 0.130 RESID 361 (Y): N 124.191 124.191 120.342 3.849 RESID 361 (Y): HA 4.024 4.024 4.569 -0.545 RESID 361 (Y): C 178.584 178.584 174.949 3.635 RESID 361 (Y): CA 59.385 59.385 58.577 0.808 RESID 361 (Y): CB 39.068 39.068 40.196 -1.128 RESID 361 (Y): H 9.307 9.307 8.624 0.683 RESID 362 (M): N 127.473 127.473 126.603 0.870 RESID 362 (M): HA 4.953 4.953 4.535 0.418 RESID 362 (M): C 179.342 179.342 174.186 5.156 RESID 362 (M): CA 54.918 54.918 54.131 0.787 RESID 362 (M): CB 35.857 35.857 35.254 0.603 RESID 362 (M): H 7.575 7.575 7.732 -0.157 RESID 363 (K): N 124.429 124.429 125.275 -0.846 RESID 363 (K): HA 4.339 4.339 4.449 -0.110 RESID 363 (K): C 178.541 178.541 175.205 3.336 RESID 363 (K): CA 54.939 54.939 55.573 -0.634 RESID 363 (K): CB 35.977 35.977 34.621 1.355 RESID 363 (K): H 8.575 8.575 8.011 0.564 RESID 364 (M): N 123.350 123.350 122.757 0.593 RESID 364 (M): HA 4.801 4.801 4.568 0.233 RESID 364 (M): C 178.016 178.016 174.617 3.399 RESID 364 (M): CA 54.111 54.111 55.377 -1.266 RESID 364 (M): H 8.484 8.484 8.583 -0.099 RESID 365 (E): N 121.319 121.319 123.467 -2.148 RESID 365 (E): H 8.193 8.193 8.620 -0.427 RESID 366 (P): HA 4.665 4.665 4.531 0.134 RESID 366 (P): C 176.742 176.742 176.263 0.479 RESID 366 (P): CA 62.524 62.524 62.381 0.143 RESID 366 (P): CB 32.125 32.125 32.285 -0.160 RESID 367 (V): N 122.754 122.754 117.873 4.881 RESID 367 (V): HA 4.105 4.105 4.297 -0.192 RESID 367 (V): C 178.435 178.435 174.295 4.140 RESID 367 (V): CA 61.529 61.529 60.003 1.526 RESID 367 (V): CB 34.057 34.057 35.270 -1.213 RESID 367 (V): H 8.509 8.509 8.708 -0.199 RESID 368 (K): N 126.381 126.381 125.082 1.299 RESID 368 (K): HA 4.180 4.180 3.584 0.596 RESID 368 (K): C 177.499 177.499 175.585 1.914 RESID 368 (K): CA 56.047 56.047 55.573 0.474 RESID 368 (K): CB 33.313 33.313 33.151 0.162 RESID 368 (K): H 8.379 8.379 8.321 0.058 RESID 369 (E): N 123.927 123.927 124.099 -0.172 RESID 369 (E): HA 4.246 4.246 4.544 -0.298 RESID 369 (E): C 177.861 177.861 176.197 1.664 RESID 369 (E): CA 55.596 55.596 55.471 0.125 RESID 369 (E): CB 31.289 31.289 31.664 -0.375 RESID 369 (E): H 8.355 8.355 8.544 -0.189 RESID 370 (L): N 124.406 124.406 117.390 7.016 RESID 370 (L): HA 4.356 4.356 4.598 -0.242 RESID 370 (L): C 176.026 176.026 176.384 -0.358 RESID 370 (L): CA 55.223 55.223 55.990 -0.767 RESID 370 (L): CB 42.061 42.061 44.645 -2.584 RESID 370 (L): H 8.419 8.419 8.482 -0.063 RESID 371 (T): N 114.722 114.722 113.591 1.131 RESID 371 (T): HA 4.306 4.306 4.198 0.108 RESID 371 (T): C 178.158 178.158 175.208 2.950 RESID 371 (T): CA 61.196 61.196 64.135 -2.939 RESID 371 (T): CB 70.416 70.416 69.304 1.112 RESID 371 (T): H 7.966 7.966 7.704 0.262 RESID 372 (G): N 111.711 111.711 108.994 2.717 RESID 372 (G): C 178.512 178.512 175.186 3.326 RESID 372 (G): CA 46.227 46.227 44.371 1.856 RESID 372 (G): H 8.565 8.565 8.659 -0.094 RESID 373 (G): N 108.771 108.771 110.213 -1.442 RESID 373 (G): C 178.999 178.999 174.732 4.267 RESID 373 (G): CA 45.287 45.287 45.225 0.062 RESID 373 (G): H 8.227 8.227 8.141 0.086 RESID 374 (G): N 108.901 108.901 112.398 -3.497 RESID 374 (G): C 179.721 179.721 173.152 6.569 RESID 374 (G): CA 44.987 44.987 45.118 -0.131 RESID 374 (G): H 7.876 7.876 8.404 -0.528 RESID 375 (T): N 114.505 114.505 110.045 4.460 RESID 375 (T): HA 4.450 4.450 4.648 -0.198 RESID 375 (T): C 178.997 178.997 173.195 5.802 RESID 375 (T): CA 61.900 61.900 60.739 1.161 RESID 375 (T): CB 70.047 70.047 71.223 -1.176 RESID 375 (T): H 8.112 8.112 7.779 0.333 RESID 376 (T): N 118.054 118.054 114.361 3.693 RESID 376 (T): HA 4.302 4.302 4.524 -0.222 RESID 376 (T): C 180.403 180.403 172.549 7.854 RESID 376 (T): CA 61.114 61.114 62.265 -1.151 RESID 376 (T): CB 70.422 70.422 71.084 -0.662 RESID 376 (T): H 8.259 8.259 7.970 0.289 RESID 377 (F): N 122.009 122.009 122.976 -0.967 RESID 377 (F): HA 4.910 4.910 4.633 0.277 RESID 377 (F): C 177.972 177.972 174.759 3.213 RESID 377 (F): CA 57.227 57.227 57.947 -0.720 RESID 377 (F): CB 40.873 40.873 41.272 -0.398 RESID 377 (F): H 8.351 8.351 8.634 -0.283 RESID 378 (S): N 117.853 117.853 118.994 -1.141 RESID 378 (S): HA 4.493 4.493 4.775 -0.282 RESID 378 (S): C 180.063 180.063 172.727 7.336 RESID 378 (S): CA 57.276 57.276 57.867 -0.591 RESID 378 (S): CB 64.612 64.612 64.591 0.021 RESID 378 (S): H 8.519 8.519 8.346 0.173 RESID 379 (V): N 120.162 120.162 125.216 -5.054 RESID 379 (V): HA 4.441 4.441 4.217 0.224 RESID 379 (V): C 178.192 178.192 175.573 2.619 RESID 379 (V): CA 61.369 61.369 61.943 -0.574 RESID 379 (V): CB 33.944 33.944 33.047 0.897 RESID 379 (V): H 8.277 8.277 8.492 -0.215 RESID 380 (R): N 126.538 126.538 126.993 -0.455 RESID 380 (R): HA 4.430 4.430 4.736 -0.306 RESID 380 (R): C 177.524 177.524 175.035 2.489 RESID 380 (R): CA 54.744 54.744 54.621 0.123 RESID 380 (R): CB 32.635 32.635 31.212 1.423 RESID 380 (R): H 8.727 8.727 8.197 0.530 RESID 381 (K): N 126.485 126.485 126.654 -0.169 RESID 381 (K): HA 4.613 4.613 4.695 -0.082 RESID 381 (K): C 178.050 178.050 175.893 2.157 RESID 381 (K): CA 56.325 56.325 55.515 0.810 RESID 381 (K): CB 33.149 33.149 34.105 -0.956 RESID 381 (K): H 8.636 8.636 8.674 -0.038 RESID 382 (T): N 120.767 120.767 121.847 -1.080 RESID 382 (T): HA 3.791 3.791 4.184 -0.393 RESID 382 (T): C 181.578 181.578 172.739 8.839 RESID 382 (T): CA 61.703 61.703 61.801 -0.098 RESID 382 (T): CB 70.771 70.771 69.052 1.719 RESID 382 (T): H 8.544 8.544 8.213 0.331 RESID 383 (A): N 126.390 126.390 128.999 -2.609 RESID 383 (A): HA 5.358 5.358 4.626 0.732 RESID 383 (A): C 178.931 178.931 176.107 2.824 RESID 383 (A): CA 50.669 50.669 51.132 -0.463 RESID 383 (A): CB 24.682 24.682 19.939 4.743 RESID 383 (A): H 7.981 7.981 8.137 -0.156 RESID 384 (Y): N 116.182 116.182 123.724 -7.542 RESID 384 (Y): HA 5.920 5.920 4.686 1.234 RESID 384 (Y): C 177.384 177.384 176.889 0.495 RESID 384 (Y): CA 56.234 56.234 56.878 -0.644 RESID 384 (Y): CB 43.201 43.201 39.502 3.699 RESID 384 (Y): H 7.899 7.899 7.851 0.048 RESID 385 (C): N 121.146 121.146 118.198 2.948 RESID 385 (C): HA 4.312 4.312 3.874 0.438 RESID 385 (C): C 178.543 178.543 176.312 2.231 RESID 385 (C): CA 58.293 58.293 57.898 0.395 RESID 385 (C): CB 29.815 29.815 29.002 0.814 RESID 385 (C): H 9.855 9.855 8.452 1.403 RESID 386 (D): N 115.334 115.334 121.076 -5.742 RESID 386 (D): HA 3.946 3.946 4.508 -0.562 RESID 386 (D): C 175.510 175.510 177.709 -2.199 RESID 386 (D): CA 57.118 57.118 56.465 0.653 RESID 386 (D): CB 40.495 40.495 41.356 -0.861 RESID 386 (D): H 7.657 7.657 8.099 -0.442 RESID 387 (V): N 119.872 119.872 112.519 7.353 RESID 387 (V): HA 3.579 3.579 4.029 -0.450 RESID 387 (V): C 176.437 176.437 175.998 0.439 RESID 387 (V): CA 64.272 64.272 63.334 0.938 RESID 387 (V): CB 31.798 31.798 31.126 0.672 RESID 387 (V): H 7.601 7.601 7.448 0.153 RESID 388 (H): N 119.244 119.244 118.898 0.346 RESID 388 (H): HA 4.632 4.632 4.524 0.108 RESID 388 (H): C 180.644 180.644 176.320 4.324 RESID 388 (H): CA 56.212 56.212 58.245 -2.033 RESID 388 (H): CB 31.774 31.774 31.529 0.246 RESID 388 (H): H 7.385 7.385 7.832 -0.447 RESID 389 (T): N 117.899 117.899 114.398 3.501 RESID 389 (T): HA 3.733 3.733 4.396 -0.663 RESID 389 (T): C 181.155 181.155 174.281 6.874 RESID 389 (T): CA 61.844 61.844 65.995 -4.151 RESID 389 (T): CB 70.285 70.285 67.506 2.779 RESID 389 (T): H 7.133 7.133 7.795 -0.662 RESID 390 (P): HA 4.192 4.192 4.347 -0.155 RESID 390 (P): CA 61.509 61.509 63.796 -2.287 RESID 390 (P): CB 30.773 30.773 30.366 0.407 RESID 391 (P): HA 4.220 4.220 4.295 -0.075 RESID 391 (P): C 175.949 175.949 176.443 -0.494 RESID 391 (P): CA 63.032 63.032 63.122 -0.090 RESID 391 (P): CB 31.983 31.983 32.186 -0.203 RESID 392 (G): N 109.626 109.626 107.412 2.214 RESID 392 (G): C 179.223 179.223 173.875 5.348 RESID 392 (G): CA 45.359 45.359 44.402 0.957 RESID 392 (G): H 8.367 8.367 7.908 0.459 RESID 393 (S): N 115.675 115.675 118.056 -2.381 RESID 393 (S): HA 4.354 4.354 4.832 -0.478 RESID 393 (S): C 179.569 179.569 174.126 5.443 RESID 393 (S): CA 58.521 58.521 58.242 0.279 RESID 393 (S): CB 63.913 63.913 62.488 1.425 RESID 393 (S): H 8.022 8.022 8.416 -0.394 N HA C CA CB H RESID 318 (I): -2.420 -0.021 5.338 -1.220 1.160 -0.182 RESID 319 (P): ----- -0.389 ----- 0.099 -0.470 ----- RESID 320 (P): ----- -0.435 0.802 -0.089 -0.302 ----- RESID 321 (A): -3.675 -0.170 -1.952 0.581 -0.540 -0.068 RESID 322 (R): -3.763 -0.574 1.312 1.944 1.822 -0.568 RESID 323 (W): -3.179 -0.344 2.384 4.026 1.572 -0.373 RESID 324 (K): -1.850 -0.518 3.552 1.161 -0.399 -0.139 RESID 325 (L): -0.138 -0.718 0.866 1.008 -0.607 -0.269 RESID 326 (T): 1.779 -0.679 7.698 0.374 0.040 -0.252 RESID 327 (C): 5.262 -0.922 0.036 1.573 1.629 -0.442 RESID 328 (Y): 8.887 -0.204 1.891 -0.268 -0.832 0.909 RESID 329 (L): 5.796 -0.551 -0.225 1.142 0.744 0.807 RESID 330 (C): 1.668 -0.003 5.183 1.715 0.321 0.798 RESID 331 (K): -1.442 -0.491 3.135 1.177 -3.166 -0.490 RESID 332 (Q): -1.378 0.039 2.421 -0.845 1.039 0.075 RESID 333 (K): -0.206 -0.224 -1.093 1.615 2.128 -0.135 RESID 334 (G): -4.469 ----- 6.703 0.471 ----- 0.014 RESID 335 (V): 0.464 -0.271 1.943 -1.107 0.672 -0.204 RESID 336 (G): 0.594 ----- 6.170 -1.547 ----- -0.390 RESID 337 (A): -1.904 -0.587 -0.464 1.536 -1.154 0.365 RESID 338 (S): 1.734 0.255 7.905 -0.213 0.584 0.107 RESID 339 (I): -2.737 -0.062 7.865 0.912 0.027 -0.213 RESID 340 (Q): -4.537 -0.321 4.614 -0.527 0.496 -0.339 RESID 341 (C): -1.389 -0.831 1.847 1.991 4.209 -0.369 RESID 342 (H): -1.776 -0.222 ----- -0.122 -1.139 0.022 RESID 343 (K): 7.122 0.058 0.668 0.062 0.614 0.574 RESID 344 (A): 2.204 0.579 -2.383 0.223 -0.165 -0.099 RESID 345 (N): -1.737 -0.718 4.863 -1.338 -1.331 -0.156 RESID 346 (C): 3.188 ----- 3.434 ----- ----- -0.458 RESID 347 (Y): ----- -0.051 3.467 -2.845 1.900 -0.146 RESID 348 (T): 6.804 -0.909 9.271 3.065 -2.362 0.651 RESID 349 (A): 3.307 -0.166 1.069 -0.590 1.800 0.034 RESID 350 (F): -5.160 0.865 4.535 -2.561 -1.287 -0.857 RESID 351 (H): -1.218 -0.004 -0.045 2.319 1.403 1.228 RESID 352 (V): 0.475 -0.342 -2.528 0.510 0.419 -0.089 RESID 353 (T): -4.391 -0.133 -1.128 -0.528 -0.822 -0.034 RESID 354 (C): 3.595 -0.535 -0.736 3.542 3.080 -1.857 RESID 355 (A): -2.164 -0.491 -5.393 -0.002 1.301 -0.071 RESID 356 (Q): 0.446 -0.034 -4.702 -0.175 -0.628 -0.213 RESID 357 (K): 1.998 -0.303 -2.472 1.300 0.082 0.066 RESID 358 (A): -2.093 -0.104 -2.189 -1.164 -0.042 0.108 RESID 359 (G): 0.209 ----- 4.280 1.593 ----- -0.605 RESID 360 (L): 1.348 -0.838 0.783 2.339 -3.121 0.130 RESID 361 (Y): 3.849 -0.545 3.635 0.808 -1.128 0.683 RESID 362 (M): 0.870 0.418 5.156 0.787 0.603 -0.157 RESID 363 (K): -0.846 -0.110 3.336 -0.634 1.355 0.564 RESID 364 (M): 0.593 0.233 3.399 -1.266 ----- -0.099 RESID 365 (E): -2.148 ----- ----- ----- ----- -0.427 RESID 366 (P): ----- 0.134 0.479 0.143 -0.160 ----- RESID 367 (V): 4.881 -0.192 4.140 1.526 -1.213 -0.199 RESID 368 (K): 1.299 0.596 1.914 0.474 0.162 0.058 RESID 369 (E): -0.172 -0.298 1.664 0.125 -0.375 -0.189 RESID 370 (L): 7.016 -0.242 -0.358 -0.767 -2.584 -0.063 RESID 371 (T): 1.131 0.108 2.950 -2.939 1.112 0.262 RESID 372 (G): 2.717 ----- 3.326 1.856 ----- -0.094 RESID 373 (G): -1.442 ----- 4.267 0.062 ----- 0.086 RESID 374 (G): -3.497 ----- 6.569 -0.131 ----- -0.528 RESID 375 (T): 4.460 -0.198 5.802 1.161 -1.176 0.333 RESID 376 (T): 3.693 -0.222 7.854 -1.151 -0.662 0.289 RESID 377 (F): -0.967 0.277 3.213 -0.720 -0.398 -0.283 RESID 378 (S): -1.141 -0.282 7.336 -0.591 0.021 0.173 RESID 379 (V): -5.054 0.224 2.619 -0.574 0.897 -0.215 RESID 380 (R): -0.455 -0.306 2.489 0.123 1.423 0.530 RESID 381 (K): -0.169 -0.082 2.157 0.810 -0.956 -0.038 RESID 382 (T): -1.080 -0.393 8.839 -0.098 1.719 0.331 RESID 383 (A): -2.609 0.732 2.824 -0.463 4.743 -0.156 RESID 384 (Y): -7.542 1.234 0.495 -0.644 3.699 0.048 RESID 385 (C): 2.948 0.438 2.231 0.395 0.814 1.403 RESID 386 (D): -5.742 -0.562 -2.199 0.653 -0.861 -0.442 RESID 387 (V): 7.353 -0.450 0.439 0.938 0.672 0.153 RESID 388 (H): 0.346 0.108 4.324 -2.033 0.246 -0.447 RESID 389 (T): 3.501 -0.663 6.874 -4.151 2.779 -0.662 RESID 390 (P): ----- -0.155 ----- -2.287 0.407 ----- RESID 391 (P): ----- -0.075 -0.494 -0.090 -0.203 ----- RESID 392 (G): 2.214 ----- 5.348 0.957 ----- 0.459 RESID 393 (S): -2.381 -0.478 5.443 0.279 1.425 -0.394 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 71 Average Difference: -0.265 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 82 Average Difference: 0.172 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 4.111 ppm Count: 73 Average Difference: -2.595 +/- 3.211 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 75 Average Difference: -0.184 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 67 Average Difference: -0.286 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 72 Average Difference: 0.028 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.283 -0.182 RESID 317 (N): HA 4.501 4.501 4.839 -0.338 RESID 317 (N): C 179.015 179.015 175.177 3.838 RESID 317 (N): CA 53.191 53.191 53.331 -0.140 RESID 317 (N): CB 38.650 38.650 39.517 -0.867 RESID 317 (N): H 8.415 8.415 8.705 -0.290 RESID 318 (I): N 122.869 122.869 119.425 3.444 RESID 318 (I): HA 4.250 4.250 4.659 -0.409 RESID 318 (I): C 179.506 179.506 173.588 5.918 RESID 318 (I): CA 58.332 58.332 58.815 -0.483 RESID 318 (I): CB 38.713 38.713 38.950 -0.237 RESID 318 (I): H 7.924 7.924 7.865 0.059 RESID 319 (P): HA 4.359 4.359 4.712 -0.353 RESID 319 (P): CA 61.487 61.487 61.925 -0.438 RESID 319 (P): CB 30.960 30.960 31.240 -0.280 RESID 320 (P): HA 3.968 3.968 4.370 -0.402 RESID 320 (P): C 176.730 176.730 175.875 0.855 RESID 320 (P): CA 62.874 62.874 62.309 0.565 RESID 320 (P): CB 31.948 31.948 32.790 -0.842 RESID 321 (A): N 123.469 123.469 121.776 1.693 RESID 321 (A): HA 3.952 3.952 3.950 0.002 RESID 321 (A): C 175.208 175.208 176.523 -1.315 RESID 321 (A): CA 52.876 52.876 51.491 1.385 RESID 321 (A): CB 18.896 18.896 18.459 0.437 RESID 321 (A): H 8.108 8.108 7.810 0.298 RESID 322 (R): N 118.725 118.725 118.502 0.223 RESID 322 (R): HA 3.943 3.943 4.171 -0.228 RESID 322 (R): C 176.870 176.870 175.022 1.848 RESID 322 (R): CA 56.737 56.737 56.674 0.063 RESID 322 (R): CB 30.230 30.230 29.306 0.924 RESID 322 (R): H 8.077 8.077 8.160 -0.083 RESID 323 (W): N 120.113 120.113 118.551 1.562 RESID 323 (W): HA 4.471 4.471 4.847 -0.376 RESID 323 (W): C 177.322 177.322 175.002 2.320 RESID 323 (W): CA 57.143 57.143 53.416 3.727 RESID 323 (W): CB 29.192 29.192 28.358 0.834 RESID 323 (W): H 7.634 7.634 7.901 -0.267 RESID 324 (K): N 121.400 121.400 121.146 0.254 RESID 324 (K): HA 3.951 3.951 4.355 -0.404 RESID 324 (K): C 179.457 179.457 177.176 2.281 RESID 324 (K): CA 56.502 56.502 55.753 0.749 RESID 324 (K): CB 32.867 32.867 33.875 -1.008 RESID 324 (K): H 7.735 7.735 7.985 -0.250 RESID 325 (L): N 121.064 121.064 123.104 -2.040 RESID 325 (L): HA 4.141 4.141 4.374 -0.233 RESID 325 (L): C 176.781 176.781 175.181 1.600 RESID 325 (L): CA 54.574 54.574 54.834 -0.260 RESID 325 (L): CB 42.252 42.252 40.794 1.458 RESID 325 (L): H 7.708 7.708 8.655 -0.947 RESID 326 (T): N 117.252 117.252 116.575 0.677 RESID 326 (T): HA 3.935 3.935 4.542 -0.607 RESID 326 (T): C 180.854 180.854 172.545 8.309 RESID 326 (T): CA 61.977 61.977 61.046 0.931 RESID 326 (T): CB 70.166 70.166 71.492 -1.325 RESID 326 (T): H 7.915 7.915 7.782 0.133 RESID 327 (C): N 127.254 127.254 123.270 3.984 RESID 327 (C): HA 4.324 4.324 5.224 -0.900 RESID 327 (C): C 175.898 175.898 176.858 -0.960 RESID 327 (C): CA 57.928 57.928 57.042 0.886 RESID 327 (C): CB 31.298 31.298 28.019 3.279 RESID 327 (C): H 8.055 8.055 8.608 -0.553 RESID 328 (Y): N 129.752 129.752 126.675 3.077 RESID 328 (Y): HA 4.488 4.488 4.541 -0.053 RESID 328 (Y): C 178.625 178.625 176.230 2.395 RESID 328 (Y): CA 58.951 58.951 59.658 -0.707 RESID 328 (Y): CB 37.712 37.712 38.012 -0.300 RESID 328 (Y): H 9.082 9.082 8.869 0.213 RESID 329 (L): N 124.057 124.057 119.522 4.535 RESID 329 (L): HA 3.749 3.749 4.386 -0.637 RESID 329 (L): C 176.268 176.268 176.720 -0.452 RESID 329 (L): CA 56.514 56.514 54.511 2.003 RESID 329 (L): CB 42.975 42.975 41.974 1.001 RESID 329 (L): H 8.140 8.140 7.569 0.571 RESID 330 (C): N 117.734 117.734 116.921 0.813 RESID 330 (C): HA 4.741 4.741 4.834 -0.093 RESID 330 (C): C 177.769 177.769 172.977 4.792 RESID 330 (C): CA 58.459 58.459 57.524 0.935 RESID 330 (C): CB 30.918 30.918 31.459 -0.541 RESID 330 (C): H 7.971 7.971 7.248 0.723 RESID 331 (K): N 118.437 118.437 120.429 -1.992 RESID 331 (K): HA 3.980 3.980 4.461 -0.481 RESID 331 (K): C 178.178 178.178 175.296 2.882 RESID 331 (K): CA 57.520 57.520 56.540 0.980 RESID 331 (K): CB 29.278 29.278 32.622 -3.344 RESID 331 (K): H 7.842 7.842 8.387 -0.545 RESID 332 (Q): N 118.445 118.445 120.086 -1.641 RESID 332 (Q): HA 4.574 4.574 4.511 0.063 RESID 332 (Q): C 177.619 177.619 174.920 2.699 RESID 332 (Q): CA 54.362 54.362 54.943 -0.581 RESID 332 (Q): CB 31.843 31.843 30.081 1.762 RESID 332 (Q): H 8.306 8.306 8.028 0.278 RESID 333 (K): N 122.851 122.851 123.815 -0.964 RESID 333 (K): HA 4.222 4.222 4.182 0.040 RESID 333 (K): C 175.456 175.456 176.802 -1.346 RESID 333 (K): CA 57.729 57.729 56.507 1.222 RESID 333 (K): CB 32.925 32.925 31.256 1.669 RESID 333 (K): H 8.545 8.545 8.465 0.080 RESID 334 (G): N 107.216 107.216 112.311 -5.095 RESID 334 (G): C 180.017 180.017 173.160 6.857 RESID 334 (G): CA 45.559 45.559 45.101 0.458 RESID 334 (G): H 8.348 8.348 8.256 0.092 RESID 335 (V): N 117.437 117.437 122.781 -5.344 RESID 335 (V): HA 4.133 4.133 4.216 -0.083 RESID 335 (V): C 177.439 177.439 175.524 1.915 RESID 335 (V): CA 61.502 61.502 63.494 -1.992 RESID 335 (V): CB 33.563 33.563 32.824 0.739 RESID 335 (V): H 7.867 7.867 8.261 -0.394 RESID 336 (G): N 110.723 110.723 109.956 0.767 RESID 336 (G): C 180.088 180.088 173.538 6.550 RESID 336 (G): CA 44.344 44.344 46.240 -1.896 RESID 336 (G): H 8.186 8.186 8.529 -0.343 RESID 337 (A): N 122.643 122.643 125.965 -3.322 RESID 337 (A): HA 4.193 4.193 4.744 -0.551 RESID 337 (A): C 175.274 175.274 176.437 -1.163 RESID 337 (A): CA 52.904 52.904 50.977 1.927 RESID 337 (A): CB 19.677 19.677 19.856 -0.179 RESID 337 (A): H 8.269 8.269 8.032 0.237 RESID 338 (S): N 117.644 117.644 119.449 -1.805 RESID 338 (S): HA 4.775 4.775 4.772 0.003 RESID 338 (S): C 180.923 180.923 173.102 7.821 RESID 338 (S): CA 57.406 57.406 57.484 -0.078 RESID 338 (S): CB 65.388 65.388 64.517 0.871 RESID 338 (S): H 8.415 8.415 8.565 -0.150 RESID 339 (I): N 121.240 121.240 124.156 -2.916 RESID 339 (I): HA 4.123 4.123 4.327 -0.204 RESID 339 (I): C 181.302 181.302 173.306 7.996 RESID 339 (I): CA 59.768 59.768 59.215 0.553 RESID 339 (I): CB 41.252 41.252 41.425 -0.173 RESID 339 (I): H 8.522 8.522 8.894 -0.372 RESID 340 (Q): N 120.384 120.384 125.098 -4.714 RESID 340 (Q): HA 4.335 4.335 4.927 -0.592 RESID 340 (Q): C 179.377 179.377 174.752 4.625 RESID 340 (Q): CA 53.739 53.739 54.320 -0.581 RESID 340 (Q): CB 32.179 32.179 32.201 -0.022 RESID 340 (Q): H 7.720 7.720 8.158 -0.438 RESID 341 (C): N 125.463 125.463 126.289 -0.826 RESID 341 (C): HA 4.036 4.036 4.809 -0.773 RESID 341 (C): C 178.269 178.269 176.002 2.267 RESID 341 (C): CA 60.992 60.992 58.792 2.200 RESID 341 (C): CB 32.346 32.346 27.991 4.355 RESID 341 (C): H 8.292 8.292 8.882 -0.590 RESID 342 (H): N 126.611 126.611 128.541 -1.930 RESID 342 (H): HA 4.128 4.128 4.311 -0.183 RESID 342 (H): CA 57.556 57.556 57.723 -0.167 RESID 342 (H): CB 29.945 29.945 30.804 -0.859 RESID 342 (H): H 8.722 8.722 8.828 -0.106 RESID 343 (K): N 124.049 124.049 116.207 7.842 RESID 343 (K): HA 3.940 3.940 3.911 0.029 RESID 343 (K): C 176.701 176.701 176.243 0.458 RESID 343 (K): CA 56.155 56.155 56.630 -0.475 RESID 343 (K): CB 33.033 33.033 31.701 1.332 RESID 343 (K): H 8.567 8.567 8.153 0.414 RESID 344 (A): N 130.751 130.751 127.982 2.769 RESID 344 (A): HA 3.733 3.733 3.417 0.316 RESID 344 (A): C 175.302 175.302 177.884 -2.582 RESID 344 (A): CA 53.917 53.917 54.068 -0.151 RESID 344 (A): CB 18.206 18.206 18.471 -0.265 RESID 344 (A): H 8.363 8.363 8.503 -0.140 RESID 345 (N): N 114.094 114.094 116.461 -2.367 RESID 345 (N): HA 3.885 3.885 4.597 -0.712 RESID 345 (N): C 181.195 181.195 176.494 4.701 RESID 345 (N): CA 53.606 53.606 55.128 -1.522 RESID 345 (N): CB 37.443 37.443 38.379 -0.936 RESID 345 (N): H 8.292 8.292 8.481 -0.189 RESID 346 (C): N 121.417 121.417 118.433 2.984 RESID 346 (C): C 178.723 178.723 175.223 3.500 RESID 346 (C): H 7.283 7.283 7.808 -0.525 RESID 347 (Y): HA 4.212 4.212 4.212 -0.000 RESID 347 (Y): C 178.156 178.156 174.367 3.789 RESID 347 (Y): CA 56.478 56.478 59.041 -2.563 RESID 347 (Y): CB 37.446 37.446 35.957 1.489 RESID 347 (Y): H 7.923 7.923 8.138 -0.215 RESID 348 (T): N 122.674 122.674 117.246 5.428 RESID 348 (T): HA 3.806 3.806 4.732 -0.926 RESID 348 (T): C 182.343 182.343 173.443 8.900 RESID 348 (T): CA 64.932 64.932 61.483 3.449 RESID 348 (T): CB 68.772 68.772 70.775 -2.003 RESID 348 (T): H 8.421 8.421 7.781 0.640 RESID 349 (A): N 130.177 130.177 127.966 2.211 RESID 349 (A): HA 4.967 4.967 5.289 -0.322 RESID 349 (A): C 176.955 176.955 176.021 0.934 RESID 349 (A): CA 49.997 49.997 50.857 -0.860 RESID 349 (A): CB 23.467 23.467 21.555 1.912 RESID 349 (A): H 8.856 8.856 8.767 0.089 RESID 350 (F): N 113.053 113.053 119.044 -5.991 RESID 350 (F): HA 5.525 5.525 4.831 0.694 RESID 350 (F): C 177.894 177.894 173.239 4.655 RESID 350 (F): CA 53.625 53.625 56.425 -2.800 RESID 350 (F): CB 39.459 39.459 40.830 -1.371 RESID 350 (F): H 7.912 7.912 9.009 -1.097 RESID 351 (H): N 118.497 118.497 118.795 -0.298 RESID 351 (H): HA 4.892 4.892 5.019 -0.127 RESID 351 (H): C 176.371 176.371 176.816 -0.445 RESID 351 (H): CA 58.019 58.019 55.648 2.371 RESID 351 (H): CB 31.716 31.716 30.582 1.134 RESID 351 (H): H 9.335 9.335 8.546 0.789 RESID 352 (V): N 124.407 124.407 122.284 2.123 RESID 352 (V): HA 3.476 3.476 3.627 -0.151 RESID 352 (V): C 175.305 175.305 177.562 -2.257 RESID 352 (V): CA 67.359 67.359 66.816 0.543 RESID 352 (V): CB 31.627 31.627 31.850 -0.223 RESID 352 (V): H 8.654 8.654 8.048 0.606 RESID 353 (T): N 111.166 111.166 114.544 -3.378 RESID 353 (T): HA 3.997 3.997 4.022 -0.025 RESID 353 (T): C 175.010 175.010 175.961 -0.951 RESID 353 (T): CA 65.008 65.008 66.127 -1.119 RESID 353 (T): CB 67.830 67.830 68.535 -0.705 RESID 353 (T): H 8.370 8.370 8.325 0.045 RESID 354 (C): N 120.975 120.975 119.479 1.496 RESID 354 (C): HA 3.762 3.762 4.101 -0.339 RESID 354 (C): C 175.912 175.912 177.054 -1.142 RESID 354 (C): CA 63.372 63.372 63.064 0.308 RESID 354 (C): CB 29.076 29.076 25.733 3.343 RESID 354 (C): H 6.668 6.668 8.581 -1.913 RESID 355 (A): N 123.247 123.247 122.892 0.355 RESID 355 (A): HA 3.511 3.511 4.056 -0.545 RESID 355 (A): C 174.031 174.031 179.539 -5.508 RESID 355 (A): CA 55.045 55.045 55.238 -0.193 RESID 355 (A): CB 19.962 19.962 18.746 1.216 RESID 355 (A): H 8.481 8.481 8.045 0.436 RESID 356 (Q): N 118.150 118.150 117.245 0.905 RESID 356 (Q): HA 4.003 4.003 3.970 0.033 RESID 356 (Q): C 173.755 173.755 178.860 -5.105 RESID 356 (Q): CA 58.728 58.728 58.821 -0.093 RESID 356 (Q): CB 28.196 28.196 28.575 -0.379 RESID 356 (Q): H 8.055 8.055 7.870 0.185 RESID 357 (K): N 120.248 120.248 118.986 1.262 RESID 357 (K): HA 3.866 3.866 4.159 -0.293 RESID 357 (K): C 175.624 175.624 178.543 -2.919 RESID 357 (K): CA 58.989 58.989 58.106 0.883 RESID 357 (K): CB 32.377 32.377 32.618 -0.241 RESID 357 (K): H 7.628 7.628 7.799 -0.171 RESID 358 (A): N 118.343 118.343 119.773 -1.430 RESID 358 (A): HA 4.138 4.138 4.228 -0.090 RESID 358 (A): C 176.132 176.132 178.280 -2.148 RESID 358 (A): CA 52.263 52.263 53.260 -0.997 RESID 358 (A): CB 19.690 19.690 19.577 0.113 RESID 358 (A): H 7.558 7.558 7.694 -0.136 RESID 359 (G): N 107.058 107.058 107.034 0.024 RESID 359 (G): C 178.221 178.221 173.756 4.465 RESID 359 (G): CA 46.323 46.323 44.968 1.355 RESID 359 (G): H 7.481 7.481 8.122 -0.641 RESID 360 (L): N 118.335 118.335 116.211 2.124 RESID 360 (L): HA 4.002 4.002 4.967 -0.965 RESID 360 (L): C 176.917 176.917 176.054 0.863 RESID 360 (L): CA 54.926 54.926 52.370 2.556 RESID 360 (L): CB 39.949 39.949 43.092 -3.143 RESID 360 (L): H 7.502 7.502 7.307 0.195 RESID 361 (Y): N 124.191 124.191 120.321 3.870 RESID 361 (Y): HA 4.024 4.024 4.529 -0.505 RESID 361 (Y): C 178.584 178.584 174.964 3.620 RESID 361 (Y): CA 59.385 59.385 58.859 0.526 RESID 361 (Y): CB 39.068 39.068 39.593 -0.525 RESID 361 (Y): H 9.307 9.307 8.590 0.717 RESID 362 (M): N 127.473 127.473 126.328 1.145 RESID 362 (M): HA 4.953 4.953 4.556 0.397 RESID 362 (M): C 179.342 179.342 174.371 4.971 RESID 362 (M): CA 54.918 54.918 54.173 0.744 RESID 362 (M): CB 35.857 35.857 35.284 0.573 RESID 362 (M): H 7.575 7.575 7.748 -0.173 RESID 363 (K): N 124.429 124.429 124.456 -0.027 RESID 363 (K): HA 4.339 4.339 4.427 -0.088 RESID 363 (K): C 178.541 178.541 175.144 3.397 RESID 363 (K): CA 54.939 54.939 55.147 -0.208 RESID 363 (K): CB 35.977 35.977 35.457 0.520 RESID 363 (K): H 8.575 8.575 8.091 0.484 RESID 364 (M): N 123.350 123.350 119.578 3.772 RESID 364 (M): HA 4.801 4.801 4.556 0.245 RESID 364 (M): C 178.016 178.016 174.762 3.254 RESID 364 (M): CA 54.111 54.111 55.339 -1.228 RESID 364 (M): H 8.484 8.484 8.362 0.122 RESID 365 (E): N 121.319 121.319 122.584 -1.265 RESID 365 (E): H 8.193 8.193 8.517 -0.324 RESID 366 (P): HA 4.665 4.665 4.338 0.327 RESID 366 (P): C 176.742 176.742 176.218 0.524 RESID 366 (P): CA 62.524 62.524 62.426 0.098 RESID 366 (P): CB 32.125 32.125 32.384 -0.259 RESID 367 (V): N 122.754 122.754 116.847 5.907 RESID 367 (V): HA 4.105 4.105 4.501 -0.396 RESID 367 (V): C 178.435 178.435 174.268 4.167 RESID 367 (V): CA 61.529 61.529 59.972 1.557 RESID 367 (V): CB 34.057 34.057 34.963 -0.906 RESID 367 (V): H 8.509 8.509 8.634 -0.125 RESID 368 (K): N 126.381 126.381 125.949 0.432 RESID 368 (K): HA 4.180 4.180 4.978 -0.798 RESID 368 (K): C 177.499 177.499 175.377 2.122 RESID 368 (K): CA 56.047 56.047 54.766 1.281 RESID 368 (K): CB 33.313 33.313 34.454 -1.141 RESID 368 (K): H 8.379 8.379 8.448 -0.069 RESID 369 (E): N 123.927 123.927 123.691 0.236 RESID 369 (E): HA 4.246 4.246 4.645 -0.399 RESID 369 (E): C 177.861 177.861 176.476 1.385 RESID 369 (E): CA 55.596 55.596 55.441 0.155 RESID 369 (E): CB 31.289 31.289 32.685 -1.396 RESID 369 (E): H 8.355 8.355 8.561 -0.206 RESID 370 (L): N 124.406 124.406 116.749 7.657 RESID 370 (L): HA 4.356 4.356 4.750 -0.394 RESID 370 (L): C 176.026 176.026 177.085 -1.059 RESID 370 (L): CA 55.223 55.223 55.724 -0.501 RESID 370 (L): CB 42.061 42.061 43.034 -0.973 RESID 370 (L): H 8.419 8.419 8.470 -0.051 RESID 371 (T): N 114.722 114.722 113.839 0.883 RESID 371 (T): HA 4.306 4.306 4.468 -0.162 RESID 371 (T): C 178.158 178.158 173.285 4.873 RESID 371 (T): CA 61.196 61.196 62.371 -1.175 RESID 371 (T): CB 70.416 70.416 69.053 1.363 RESID 371 (T): H 7.966 7.966 7.750 0.216 RESID 372 (G): N 111.711 111.711 109.297 2.414 RESID 372 (G): C 178.512 178.512 174.479 4.033 RESID 372 (G): CA 46.227 46.227 45.138 1.089 RESID 372 (G): H 8.565 8.565 7.989 0.576 RESID 373 (G): N 108.771 108.771 110.970 -2.199 RESID 373 (G): C 178.999 178.999 175.481 3.518 RESID 373 (G): CA 45.287 45.287 46.303 -1.016 RESID 373 (G): H 8.227 8.227 8.046 0.181 RESID 374 (G): N 108.901 108.901 108.707 0.194 RESID 374 (G): C 179.721 179.721 174.118 5.603 RESID 374 (G): CA 44.987 44.987 44.899 0.088 RESID 374 (G): H 7.876 7.876 7.710 0.166 RESID 375 (T): N 114.505 114.505 115.373 -0.868 RESID 375 (T): HA 4.450 4.450 4.079 0.371 RESID 375 (T): C 178.997 178.997 174.024 4.973 RESID 375 (T): CA 61.900 61.900 63.032 -1.132 RESID 375 (T): CB 70.047 70.047 68.443 1.604 RESID 375 (T): H 8.112 8.112 8.534 -0.422 RESID 376 (T): N 118.054 118.054 111.826 6.228 RESID 376 (T): HA 4.302 4.302 4.040 0.262 RESID 376 (T): C 180.403 180.403 174.527 5.876 RESID 376 (T): CA 61.114 61.114 64.535 -3.421 RESID 376 (T): CB 70.422 70.422 67.818 2.604 RESID 376 (T): H 8.259 8.259 8.163 0.096 RESID 377 (F): N 122.009 122.009 125.336 -3.327 RESID 377 (F): HA 4.910 4.910 4.706 0.204 RESID 377 (F): C 177.972 177.972 175.029 2.943 RESID 377 (F): CA 57.227 57.227 58.123 -0.896 RESID 377 (F): CB 40.873 40.873 41.037 -0.164 RESID 377 (F): H 8.351 8.351 8.094 0.257 RESID 378 (S): N 117.853 117.853 121.011 -3.158 RESID 378 (S): HA 4.493 4.493 4.736 -0.243 RESID 378 (S): C 180.063 180.063 171.851 8.212 RESID 378 (S): CA 57.276 57.276 57.216 0.060 RESID 378 (S): CB 64.612 64.612 65.127 -0.515 RESID 378 (S): H 8.519 8.519 8.276 0.243 RESID 379 (V): N 120.162 120.162 121.898 -1.736 RESID 379 (V): HA 4.441 4.441 4.213 0.228 RESID 379 (V): C 178.192 178.192 174.566 3.626 RESID 379 (V): CA 61.369 61.369 61.398 -0.029 RESID 379 (V): CB 33.944 33.944 34.164 -0.220 RESID 379 (V): H 8.277 8.277 8.398 -0.121 RESID 380 (R): N 126.538 126.538 125.715 0.823 RESID 380 (R): HA 4.430 4.430 4.648 -0.218 RESID 380 (R): C 177.524 177.524 175.119 2.405 RESID 380 (R): CA 54.744 54.744 54.741 0.003 RESID 380 (R): CB 32.635 32.635 31.368 1.267 RESID 380 (R): H 8.727 8.727 8.098 0.629 RESID 381 (K): N 126.485 126.485 125.923 0.562 RESID 381 (K): HA 4.613 4.613 4.454 0.159 RESID 381 (K): C 178.050 178.050 176.335 1.715 RESID 381 (K): CA 56.325 56.325 56.012 0.313 RESID 381 (K): CB 33.149 33.149 33.314 -0.165 RESID 381 (K): H 8.636 8.636 8.508 0.128 RESID 382 (T): N 120.767 120.767 121.205 -0.438 RESID 382 (T): HA 3.791 3.791 4.101 -0.310 RESID 382 (T): C 181.578 181.578 173.168 8.410 RESID 382 (T): CA 61.703 61.703 62.421 -0.718 RESID 382 (T): CB 70.771 70.771 67.985 2.786 RESID 382 (T): H 8.544 8.544 8.469 0.075 RESID 383 (A): N 126.390 126.390 128.983 -2.593 RESID 383 (A): HA 5.358 5.358 4.729 0.629 RESID 383 (A): C 178.931 178.931 176.085 2.846 RESID 383 (A): CA 50.669 50.669 50.624 0.045 RESID 383 (A): CB 24.682 24.682 20.587 4.095 RESID 383 (A): H 7.981 7.981 7.488 0.493 RESID 384 (Y): N 116.182 116.182 123.475 -7.293 RESID 384 (Y): HA 5.920 5.920 4.730 1.190 RESID 384 (Y): C 177.384 177.384 176.429 0.955 RESID 384 (Y): CA 56.234 56.234 57.296 -1.062 RESID 384 (Y): CB 43.201 43.201 39.680 3.521 RESID 384 (Y): H 7.899 7.899 7.890 0.009 RESID 385 (C): N 121.146 121.146 118.307 2.839 RESID 385 (C): HA 4.312 4.312 3.918 0.394 RESID 385 (C): C 178.543 178.543 176.130 2.413 RESID 385 (C): CA 58.293 58.293 58.540 -0.247 RESID 385 (C): CB 29.815 29.815 28.880 0.935 RESID 385 (C): H 9.855 9.855 8.535 1.320 RESID 386 (D): N 115.334 115.334 121.172 -5.838 RESID 386 (D): HA 3.946 3.946 4.450 -0.504 RESID 386 (D): C 175.510 175.510 177.379 -1.869 RESID 386 (D): CA 57.118 57.118 56.866 0.252 RESID 386 (D): CB 40.495 40.495 41.331 -0.836 RESID 386 (D): H 7.657 7.657 8.500 -0.843 RESID 387 (V): N 119.872 119.872 113.520 6.352 RESID 387 (V): HA 3.579 3.579 4.064 -0.485 RESID 387 (V): C 176.437 176.437 175.759 0.678 RESID 387 (V): CA 64.272 64.272 62.288 1.984 RESID 387 (V): CB 31.798 31.798 29.874 1.924 RESID 387 (V): H 7.601 7.601 7.759 -0.158 RESID 388 (H): N 119.244 119.244 118.530 0.714 RESID 388 (H): HA 4.632 4.632 4.633 -0.001 RESID 388 (H): C 180.644 180.644 176.766 3.878 RESID 388 (H): CA 56.212 56.212 58.288 -2.076 RESID 388 (H): CB 31.774 31.774 32.367 -0.593 RESID 388 (H): H 7.385 7.385 7.508 -0.123 RESID 389 (T): N 117.899 117.899 114.765 3.134 RESID 389 (T): HA 3.733 3.733 4.353 -0.620 RESID 389 (T): C 181.155 181.155 173.753 7.402 RESID 389 (T): CA 61.844 61.844 65.550 -3.707 RESID 389 (T): CB 70.285 70.285 67.457 2.829 RESID 389 (T): H 7.133 7.133 7.670 -0.537 RESID 390 (P): HA 4.192 4.192 4.416 -0.224 RESID 390 (P): CA 61.509 61.509 65.138 -3.629 RESID 390 (P): CB 30.773 30.773 30.747 0.026 RESID 391 (P): HA 4.220 4.220 4.438 -0.218 RESID 391 (P): C 175.949 175.949 177.082 -1.133 RESID 391 (P): CA 63.032 63.032 63.400 -0.368 RESID 391 (P): CB 31.983 31.983 32.095 -0.112 RESID 392 (G): N 109.626 109.626 107.658 1.968 RESID 392 (G): C 179.223 179.223 173.276 5.947 RESID 392 (G): CA 45.359 45.359 43.412 1.947 RESID 392 (G): H 8.367 8.367 7.610 0.757 RESID 393 (S): N 115.675 115.675 112.008 3.667 RESID 393 (S): HA 4.354 4.354 4.100 0.254 RESID 393 (S): C 179.569 179.569 173.903 5.666 RESID 393 (S): CA 58.521 58.521 59.079 -0.558 RESID 393 (S): CB 63.913 63.913 61.924 1.989 RESID 393 (S): H 8.022 8.022 8.548 -0.526 N HA C CA CB H RESID 318 (I): 3.444 -0.409 5.918 -0.483 -0.237 0.059 RESID 319 (P): ----- -0.353 ----- -0.438 -0.280 ----- RESID 320 (P): ----- -0.402 0.855 0.565 -0.842 ----- RESID 321 (A): 1.693 0.002 -1.315 1.385 0.437 0.298 RESID 322 (R): 0.223 -0.228 1.848 0.063 0.924 -0.083 RESID 323 (W): 1.562 -0.376 2.320 3.727 0.834 -0.267 RESID 324 (K): 0.254 -0.404 2.281 0.749 -1.008 -0.250 RESID 325 (L): -2.040 -0.233 1.600 -0.260 1.458 -0.947 RESID 326 (T): 0.677 -0.607 8.309 0.931 -1.325 0.133 RESID 327 (C): 3.984 -0.900 -0.960 0.886 3.279 -0.553 RESID 328 (Y): 3.077 -0.053 2.395 -0.707 -0.300 0.213 RESID 329 (L): 4.535 -0.637 -0.452 2.003 1.001 0.571 RESID 330 (C): 0.813 -0.093 4.792 0.935 -0.541 0.723 RESID 331 (K): -1.992 -0.481 2.882 0.980 -3.344 -0.545 RESID 332 (Q): -1.641 0.063 2.699 -0.581 1.762 0.278 RESID 333 (K): -0.964 0.040 -1.346 1.222 1.669 0.080 RESID 334 (G): -5.095 ----- 6.857 0.458 ----- 0.092 RESID 335 (V): -5.344 -0.083 1.915 -1.992 0.739 -0.394 RESID 336 (G): 0.767 ----- 6.550 -1.896 ----- -0.343 RESID 337 (A): -3.322 -0.551 -1.163 1.927 -0.179 0.237 RESID 338 (S): -1.805 0.003 7.821 -0.078 0.871 -0.150 RESID 339 (I): -2.916 -0.204 7.996 0.553 -0.173 -0.372 RESID 340 (Q): -4.714 -0.592 4.625 -0.581 -0.022 -0.438 RESID 341 (C): -0.826 -0.773 2.267 2.200 4.355 -0.590 RESID 342 (H): -1.930 -0.183 ----- -0.167 -0.859 -0.106 RESID 343 (K): 7.842 0.029 0.458 -0.475 1.332 0.414 RESID 344 (A): 2.769 0.316 -2.582 -0.151 -0.265 -0.140 RESID 345 (N): -2.367 -0.712 4.701 -1.522 -0.936 -0.189 RESID 346 (C): 2.984 ----- 3.500 ----- ----- -0.525 RESID 347 (Y): ----- -0.000 3.789 -2.563 1.489 -0.215 RESID 348 (T): 5.428 -0.926 8.900 3.449 -2.003 0.640 RESID 349 (A): 2.211 -0.322 0.934 -0.860 1.912 0.089 RESID 350 (F): -5.991 0.694 4.655 -2.800 -1.371 -1.097 RESID 351 (H): -0.298 -0.127 -0.445 2.371 1.134 0.789 RESID 352 (V): 2.123 -0.151 -2.257 0.543 -0.223 0.606 RESID 353 (T): -3.378 -0.025 -0.951 -1.119 -0.705 0.045 RESID 354 (C): 1.496 -0.339 -1.142 0.308 3.343 -1.913 RESID 355 (A): 0.355 -0.545 -5.508 -0.193 1.216 0.436 RESID 356 (Q): 0.905 0.033 -5.105 -0.093 -0.379 0.185 RESID 357 (K): 1.262 -0.293 -2.919 0.883 -0.241 -0.171 RESID 358 (A): -1.430 -0.090 -2.148 -0.997 0.113 -0.136 RESID 359 (G): 0.024 ----- 4.465 1.355 ----- -0.641 RESID 360 (L): 2.124 -0.965 0.863 2.556 -3.143 0.195 RESID 361 (Y): 3.870 -0.505 3.620 0.526 -0.525 0.717 RESID 362 (M): 1.145 0.397 4.971 0.744 0.573 -0.173 RESID 363 (K): -0.027 -0.088 3.397 -0.208 0.520 0.484 RESID 364 (M): 3.772 0.245 3.254 -1.228 ----- 0.122 RESID 365 (E): -1.265 ----- ----- ----- ----- -0.324 RESID 366 (P): ----- 0.327 0.524 0.098 -0.259 ----- RESID 367 (V): 5.907 -0.396 4.167 1.557 -0.906 -0.125 RESID 368 (K): 0.432 -0.798 2.122 1.281 -1.141 -0.069 RESID 369 (E): 0.236 -0.399 1.385 0.155 -1.396 -0.206 RESID 370 (L): 7.657 -0.394 -1.059 -0.501 -0.973 -0.051 RESID 371 (T): 0.883 -0.162 4.873 -1.175 1.363 0.216 RESID 372 (G): 2.414 ----- 4.033 1.089 ----- 0.576 RESID 373 (G): -2.199 ----- 3.518 -1.016 ----- 0.181 RESID 374 (G): 0.194 ----- 5.603 0.088 ----- 0.166 RESID 375 (T): -0.868 0.371 4.973 -1.132 1.604 -0.422 RESID 376 (T): 6.228 0.262 5.876 -3.421 2.604 0.096 RESID 377 (F): -3.327 0.204 2.943 -0.896 -0.164 0.257 RESID 378 (S): -3.158 -0.243 8.212 0.060 -0.515 0.243 RESID 379 (V): -1.736 0.228 3.626 -0.029 -0.220 -0.121 RESID 380 (R): 0.823 -0.218 2.405 0.003 1.267 0.629 RESID 381 (K): 0.562 0.159 1.715 0.313 -0.165 0.128 RESID 382 (T): -0.438 -0.310 8.410 -0.718 2.786 0.075 RESID 383 (A): -2.593 0.629 2.846 0.045 4.095 0.493 RESID 384 (Y): -7.293 1.190 0.955 -1.062 3.521 0.009 RESID 385 (C): 2.839 0.394 2.413 -0.247 0.935 1.320 RESID 386 (D): -5.838 -0.504 -1.869 0.252 -0.836 -0.843 RESID 387 (V): 6.352 -0.485 0.678 1.984 1.924 -0.158 RESID 388 (H): 0.714 -0.001 3.878 -2.076 -0.593 -0.123 RESID 389 (T): 3.134 -0.620 7.402 -3.707 2.829 -0.537 RESID 390 (P): ----- -0.224 ----- -3.629 0.026 ----- RESID 391 (P): ----- -0.218 -1.133 -0.368 -0.112 ----- RESID 392 (G): 1.968 ----- 5.947 1.947 ----- 0.757 RESID 393 (S): 3.667 0.254 5.666 -0.558 1.989 -0.526 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 71 Average Difference: -0.400 +/- 3.213 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 82 Average Difference: 0.183 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 4.123 ppm Count: 73 Average Difference: -2.563 +/- 3.252 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 75 Average Difference: -0.002 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 67 Average Difference: -0.401 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 72 Average Difference: 0.021 +/- 0.495 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 117.619 2.482 RESID 317 (N): HA 4.501 4.501 4.952 -0.451 RESID 317 (N): C 179.015 179.015 173.621 5.394 RESID 317 (N): CA 53.191 53.191 52.409 0.782 RESID 317 (N): CB 38.650 38.650 39.596 -0.946 RESID 317 (N): H 8.415 8.415 8.182 0.233 RESID 318 (I): N 122.869 122.869 122.491 0.378 RESID 318 (I): HA 4.250 4.250 4.444 -0.194 RESID 318 (I): C 179.506 179.506 175.469 4.037 RESID 318 (I): CA 58.332 58.332 58.765 -0.433 RESID 318 (I): CB 38.713 38.713 38.045 0.667 RESID 318 (I): H 7.924 7.924 8.409 -0.485 RESID 319 (P): HA 4.359 4.359 4.347 0.012 RESID 319 (P): CA 61.487 61.487 65.703 -4.216 RESID 319 (P): CB 30.960 30.960 29.977 0.983 RESID 320 (P): HA 3.968 3.968 4.515 -0.547 RESID 320 (P): C 176.730 176.730 175.892 0.838 RESID 320 (P): CA 62.874 62.874 62.817 0.057 RESID 320 (P): CB 31.948 31.948 31.272 0.676 RESID 321 (A): N 123.469 123.469 120.835 2.634 RESID 321 (A): HA 3.952 3.952 4.685 -0.733 RESID 321 (A): C 175.208 175.208 177.272 -2.064 RESID 321 (A): CA 52.876 52.876 52.041 0.835 RESID 321 (A): CB 18.896 18.896 19.262 -0.366 RESID 321 (A): H 8.108 8.108 7.563 0.545 RESID 322 (R): N 118.725 118.725 119.557 -0.832 RESID 322 (R): HA 3.943 3.943 4.148 -0.205 RESID 322 (R): C 176.870 176.870 176.944 -0.074 RESID 322 (R): CA 56.737 56.737 58.428 -1.691 RESID 322 (R): CB 30.230 30.230 30.257 -0.027 RESID 322 (R): H 8.077 8.077 7.840 0.237 RESID 323 (W): N 120.113 120.113 118.814 1.299 RESID 323 (W): HA 4.471 4.471 4.880 -0.409 RESID 323 (W): C 177.322 177.322 174.884 2.438 RESID 323 (W): CA 57.143 57.143 53.901 3.242 RESID 323 (W): CB 29.192 29.192 27.751 1.441 RESID 323 (W): H 7.634 7.634 7.944 -0.310 RESID 324 (K): N 121.400 121.400 122.747 -1.347 RESID 324 (K): HA 3.951 3.951 4.250 -0.299 RESID 324 (K): C 179.457 179.457 175.085 4.372 RESID 324 (K): CA 56.502 56.502 55.601 0.901 RESID 324 (K): CB 32.867 32.867 32.325 0.542 RESID 324 (K): H 7.735 7.735 7.513 0.222 RESID 325 (L): N 121.064 121.064 125.682 -4.618 RESID 325 (L): HA 4.141 4.141 4.535 -0.394 RESID 325 (L): C 176.781 176.781 176.088 0.693 RESID 325 (L): CA 54.574 54.574 54.099 0.475 RESID 325 (L): CB 42.252 42.252 42.291 -0.039 RESID 325 (L): H 7.708 7.708 8.215 -0.507 RESID 326 (T): N 117.252 117.252 118.017 -0.765 RESID 326 (T): HA 3.935 3.935 4.521 -0.586 RESID 326 (T): C 180.854 180.854 173.569 7.285 RESID 326 (T): CA 61.977 61.977 61.061 0.916 RESID 326 (T): CB 70.166 70.166 70.759 -0.593 RESID 326 (T): H 7.915 7.915 8.203 -0.288 RESID 327 (C): N 127.254 127.254 123.652 3.602 RESID 327 (C): HA 4.324 4.324 4.926 -0.602 RESID 327 (C): C 175.898 175.898 176.733 -0.835 RESID 327 (C): CA 57.928 57.928 57.052 0.876 RESID 327 (C): CB 31.298 31.298 27.640 3.658 RESID 327 (C): H 8.055 8.055 8.497 -0.442 RESID 328 (Y): N 129.752 129.752 125.823 3.929 RESID 328 (Y): HA 4.488 4.488 4.400 0.088 RESID 328 (Y): C 178.625 178.625 175.856 2.769 RESID 328 (Y): CA 58.951 58.951 59.219 -0.268 RESID 328 (Y): CB 37.712 37.712 37.717 -0.005 RESID 328 (Y): H 9.082 9.082 8.096 0.986 RESID 329 (L): N 124.057 124.057 118.361 5.696 RESID 329 (L): HA 3.749 3.749 4.398 -0.649 RESID 329 (L): C 176.268 176.268 176.839 -0.571 RESID 329 (L): CA 56.514 56.514 54.824 1.690 RESID 329 (L): CB 42.975 42.975 42.042 0.932 RESID 329 (L): H 8.140 8.140 7.410 0.730 RESID 330 (C): N 117.734 117.734 116.882 0.852 RESID 330 (C): HA 4.741 4.741 4.811 -0.070 RESID 330 (C): C 177.769 177.769 172.968 4.801 RESID 330 (C): CA 58.459 58.459 57.578 0.881 RESID 330 (C): CB 30.918 30.918 31.437 -0.519 RESID 330 (C): H 7.971 7.971 7.289 0.682 RESID 331 (K): N 118.437 118.437 119.871 -1.434 RESID 331 (K): HA 3.980 3.980 4.437 -0.457 RESID 331 (K): C 178.178 178.178 175.367 2.811 RESID 331 (K): CA 57.520 57.520 56.548 0.972 RESID 331 (K): CB 29.278 29.278 32.849 -3.571 RESID 331 (K): H 7.842 7.842 8.371 -0.529 RESID 332 (Q): N 118.445 118.445 119.789 -1.344 RESID 332 (Q): HA 4.574 4.574 4.572 0.002 RESID 332 (Q): C 177.619 177.619 174.693 2.926 RESID 332 (Q): CA 54.362 54.362 55.017 -0.655 RESID 332 (Q): CB 31.843 31.843 30.480 1.363 RESID 332 (Q): H 8.306 8.306 8.070 0.236 RESID 333 (K): N 122.851 122.851 123.418 -0.567 RESID 333 (K): HA 4.222 4.222 4.369 -0.147 RESID 333 (K): C 175.456 175.456 176.976 -1.520 RESID 333 (K): CA 57.729 57.729 56.676 1.053 RESID 333 (K): CB 32.925 32.925 32.267 0.657 RESID 333 (K): H 8.545 8.545 8.635 -0.090 RESID 334 (G): N 107.216 107.216 113.287 -6.071 RESID 334 (G): C 180.017 180.017 174.426 5.591 RESID 334 (G): CA 45.559 45.559 45.134 0.425 RESID 334 (G): H 8.348 8.348 8.867 -0.519 RESID 335 (V): N 117.437 117.437 116.030 1.407 RESID 335 (V): HA 4.133 4.133 4.304 -0.171 RESID 335 (V): C 177.439 177.439 176.326 1.113 RESID 335 (V): CA 61.502 61.502 62.892 -1.389 RESID 335 (V): CB 33.563 33.563 32.474 1.089 RESID 335 (V): H 7.867 7.867 8.445 -0.578 RESID 336 (G): N 110.723 110.723 109.848 0.875 RESID 336 (G): C 180.088 180.088 173.614 6.474 RESID 336 (G): CA 44.344 44.344 45.765 -1.421 RESID 336 (G): H 8.186 8.186 8.469 -0.283 RESID 337 (A): N 122.643 122.643 125.540 -2.897 RESID 337 (A): HA 4.193 4.193 4.813 -0.620 RESID 337 (A): C 175.274 175.274 175.998 -0.724 RESID 337 (A): CA 52.904 52.904 51.230 1.674 RESID 337 (A): CB 19.677 19.677 20.546 -0.869 RESID 337 (A): H 8.269 8.269 8.038 0.231 RESID 338 (S): N 117.644 117.644 117.563 0.081 RESID 338 (S): HA 4.775 4.775 4.650 0.125 RESID 338 (S): C 180.923 180.923 173.401 7.522 RESID 338 (S): CA 57.406 57.406 57.363 0.043 RESID 338 (S): CB 65.388 65.388 64.358 1.030 RESID 338 (S): H 8.415 8.415 8.422 -0.007 RESID 339 (I): N 121.240 121.240 124.894 -3.654 RESID 339 (I): HA 4.123 4.123 4.270 -0.147 RESID 339 (I): C 181.302 181.302 173.599 7.703 RESID 339 (I): CA 59.768 59.768 59.250 0.518 RESID 339 (I): CB 41.252 41.252 40.949 0.303 RESID 339 (I): H 8.522 8.522 8.704 -0.182 RESID 340 (Q): N 120.384 120.384 126.129 -5.745 RESID 340 (Q): HA 4.335 4.335 4.955 -0.620 RESID 340 (Q): C 179.377 179.377 174.924 4.453 RESID 340 (Q): CA 53.739 53.739 54.043 -0.304 RESID 340 (Q): CB 32.179 32.179 31.530 0.649 RESID 340 (Q): H 7.720 7.720 8.169 -0.449 RESID 341 (C): N 125.463 125.463 127.209 -1.746 RESID 341 (C): HA 4.036 4.036 4.534 -0.498 RESID 341 (C): C 178.269 178.269 176.140 2.129 RESID 341 (C): CA 60.992 60.992 59.561 1.431 RESID 341 (C): CB 32.346 32.346 27.641 4.705 RESID 341 (C): H 8.292 8.292 8.695 -0.403 RESID 342 (H): N 126.611 126.611 129.361 -2.750 RESID 342 (H): HA 4.128 4.128 4.310 -0.182 RESID 342 (H): CA 57.556 57.556 58.425 -0.869 RESID 342 (H): CB 29.945 29.945 30.870 -0.925 RESID 342 (H): H 8.722 8.722 8.558 0.164 RESID 343 (K): N 124.049 124.049 117.839 6.210 RESID 343 (K): HA 3.940 3.940 3.987 -0.047 RESID 343 (K): C 176.701 176.701 176.407 0.294 RESID 343 (K): CA 56.155 56.155 56.177 -0.022 RESID 343 (K): CB 33.033 33.033 32.393 0.640 RESID 343 (K): H 8.567 8.567 8.053 0.514 RESID 344 (A): N 130.751 130.751 128.424 2.327 RESID 344 (A): HA 3.733 3.733 3.197 0.536 RESID 344 (A): C 175.302 175.302 177.747 -2.445 RESID 344 (A): CA 53.917 53.917 53.692 0.225 RESID 344 (A): CB 18.206 18.206 18.352 -0.145 RESID 344 (A): H 8.363 8.363 8.492 -0.129 RESID 345 (N): N 114.094 114.094 115.869 -1.775 RESID 345 (N): HA 3.885 3.885 4.611 -0.726 RESID 345 (N): C 181.195 181.195 176.403 4.792 RESID 345 (N): CA 53.606 53.606 55.012 -1.406 RESID 345 (N): CB 37.443 37.443 38.770 -1.327 RESID 345 (N): H 8.292 8.292 8.464 -0.172 RESID 346 (C): N 121.417 121.417 118.313 3.104 RESID 346 (C): C 178.723 178.723 175.757 2.966 RESID 346 (C): H 7.283 7.283 7.664 -0.381 RESID 347 (Y): HA 4.212 4.212 4.270 -0.058 RESID 347 (Y): C 178.156 178.156 174.373 3.783 RESID 347 (Y): CA 56.478 56.478 59.131 -2.653 RESID 347 (Y): CB 37.446 37.446 35.646 1.800 RESID 347 (Y): H 7.923 7.923 8.064 -0.141 RESID 348 (T): N 122.674 122.674 116.009 6.665 RESID 348 (T): HA 3.806 3.806 4.758 -0.952 RESID 348 (T): C 182.343 182.343 173.259 9.084 RESID 348 (T): CA 64.932 64.932 61.871 3.061 RESID 348 (T): CB 68.772 68.772 71.295 -2.523 RESID 348 (T): H 8.421 8.421 7.810 0.611 RESID 349 (A): N 130.177 130.177 127.913 2.264 RESID 349 (A): HA 4.967 4.967 5.316 -0.349 RESID 349 (A): C 176.955 176.955 176.030 0.925 RESID 349 (A): CA 49.997 49.997 50.722 -0.725 RESID 349 (A): CB 23.467 23.467 21.441 2.026 RESID 349 (A): H 8.856 8.856 8.855 0.001 RESID 350 (F): N 113.053 113.053 119.176 -6.123 RESID 350 (F): HA 5.525 5.525 4.678 0.847 RESID 350 (F): C 177.894 177.894 173.405 4.489 RESID 350 (F): CA 53.625 53.625 56.330 -2.705 RESID 350 (F): CB 39.459 39.459 40.876 -1.417 RESID 350 (F): H 7.912 7.912 8.852 -0.940 RESID 351 (H): N 118.497 118.497 118.845 -0.348 RESID 351 (H): HA 4.892 4.892 4.807 0.085 RESID 351 (H): C 176.371 176.371 176.898 -0.527 RESID 351 (H): CA 58.019 58.019 57.053 0.966 RESID 351 (H): CB 31.716 31.716 30.144 1.572 RESID 351 (H): H 9.335 9.335 8.302 1.033 RESID 352 (V): N 124.407 124.407 122.249 2.158 RESID 352 (V): HA 3.476 3.476 3.777 -0.301 RESID 352 (V): C 175.305 175.305 177.733 -2.428 RESID 352 (V): CA 67.359 67.359 66.367 0.992 RESID 352 (V): CB 31.627 31.627 31.427 0.200 RESID 352 (V): H 8.654 8.654 8.132 0.522 RESID 353 (T): N 111.166 111.166 115.231 -4.065 RESID 353 (T): HA 3.997 3.997 3.975 0.021 RESID 353 (T): C 175.010 175.010 175.983 -0.973 RESID 353 (T): CA 65.008 65.008 65.934 -0.926 RESID 353 (T): CB 67.830 67.830 68.511 -0.681 RESID 353 (T): H 8.370 8.370 8.425 -0.055 RESID 354 (C): N 120.975 120.975 119.249 1.726 RESID 354 (C): HA 3.762 3.762 4.380 -0.618 RESID 354 (C): C 175.912 175.912 176.993 -1.081 RESID 354 (C): CA 63.372 63.372 62.095 1.277 RESID 354 (C): CB 29.076 29.076 25.820 3.256 RESID 354 (C): H 6.668 6.668 8.515 -1.847 RESID 355 (A): N 123.247 123.247 123.648 -0.401 RESID 355 (A): HA 3.511 3.511 4.120 -0.609 RESID 355 (A): C 174.031 174.031 179.231 -5.200 RESID 355 (A): CA 55.045 55.045 55.178 -0.134 RESID 355 (A): CB 19.962 19.962 19.032 0.930 RESID 355 (A): H 8.481 8.481 7.818 0.663 RESID 356 (Q): N 118.150 118.150 117.199 0.951 RESID 356 (Q): HA 4.003 4.003 3.976 0.027 RESID 356 (Q): C 173.755 173.755 178.323 -4.568 RESID 356 (Q): CA 58.728 58.728 58.367 0.360 RESID 356 (Q): CB 28.196 28.196 28.261 -0.065 RESID 356 (Q): H 8.055 8.055 7.920 0.135 RESID 357 (K): N 120.248 120.248 119.025 1.223 RESID 357 (K): HA 3.866 3.866 4.175 -0.309 RESID 357 (K): C 175.624 175.624 178.148 -2.524 RESID 357 (K): CA 58.989 58.989 57.698 1.291 RESID 357 (K): CB 32.377 32.377 32.620 -0.243 RESID 357 (K): H 7.628 7.628 7.948 -0.320 RESID 358 (A): N 118.343 118.343 119.950 -1.607 RESID 358 (A): HA 4.138 4.138 4.256 -0.118 RESID 358 (A): C 176.132 176.132 178.112 -1.980 RESID 358 (A): CA 52.263 52.263 53.091 -0.828 RESID 358 (A): CB 19.690 19.690 19.718 -0.028 RESID 358 (A): H 7.558 7.558 7.422 0.136 RESID 359 (G): N 107.058 107.058 107.168 -0.110 RESID 359 (G): C 178.221 178.221 173.572 4.649 RESID 359 (G): CA 46.323 46.323 44.961 1.362 RESID 359 (G): H 7.481 7.481 8.044 -0.563 RESID 360 (L): N 118.335 118.335 115.764 2.571 RESID 360 (L): HA 4.002 4.002 4.997 -0.995 RESID 360 (L): C 176.917 176.917 176.194 0.723 RESID 360 (L): CA 54.926 54.926 52.061 2.865 RESID 360 (L): CB 39.949 39.949 43.272 -3.323 RESID 360 (L): H 7.502 7.502 7.267 0.235 RESID 361 (Y): N 124.191 124.191 120.894 3.297 RESID 361 (Y): HA 4.024 4.024 4.480 -0.456 RESID 361 (Y): C 178.584 178.584 174.654 3.930 RESID 361 (Y): CA 59.385 59.385 59.119 0.266 RESID 361 (Y): CB 39.068 39.068 39.183 -0.115 RESID 361 (Y): H 9.307 9.307 8.729 0.578 RESID 362 (M): N 127.473 127.473 128.328 -0.855 RESID 362 (M): HA 4.953 4.953 4.601 0.351 RESID 362 (M): C 179.342 179.342 174.235 5.107 RESID 362 (M): CA 54.918 54.918 54.143 0.775 RESID 362 (M): CB 35.857 35.857 34.496 1.361 RESID 362 (M): H 7.575 7.575 8.085 -0.510 RESID 363 (K): N 124.429 124.429 126.257 -1.828 RESID 363 (K): HA 4.339 4.339 4.313 0.026 RESID 363 (K): C 178.541 178.541 175.407 3.134 RESID 363 (K): CA 54.939 54.939 55.727 -0.788 RESID 363 (K): CB 35.977 35.977 34.176 1.801 RESID 363 (K): H 8.575 8.575 7.985 0.590 RESID 364 (M): N 123.350 123.350 121.319 2.031 RESID 364 (M): HA 4.801 4.801 4.892 -0.091 RESID 364 (M): C 178.016 178.016 175.596 2.420 RESID 364 (M): CA 54.111 54.111 55.199 -1.087 RESID 364 (M): H 8.484 8.484 8.344 0.140 RESID 365 (E): N 121.319 121.319 119.600 1.719 RESID 365 (E): H 8.193 8.193 8.657 -0.464 RESID 366 (P): HA 4.665 4.665 4.402 0.263 RESID 366 (P): C 176.742 176.742 176.315 0.427 RESID 366 (P): CA 62.524 62.524 62.598 -0.074 RESID 366 (P): CB 32.125 32.125 32.196 -0.071 RESID 367 (V): N 122.754 122.754 119.483 3.271 RESID 367 (V): HA 4.105 4.105 4.438 -0.333 RESID 367 (V): C 178.435 178.435 174.455 3.980 RESID 367 (V): CA 61.529 61.529 60.998 0.531 RESID 367 (V): CB 34.057 34.057 32.546 1.511 RESID 367 (V): H 8.509 8.509 8.789 -0.280 RESID 368 (K): N 126.381 126.381 127.093 -0.712 RESID 368 (K): HA 4.180 4.180 4.649 -0.469 RESID 368 (K): C 177.499 177.499 176.236 1.263 RESID 368 (K): CA 56.047 56.047 55.606 0.441 RESID 368 (K): CB 33.313 33.313 34.208 -0.895 RESID 368 (K): H 8.379 8.379 8.251 0.128 RESID 369 (E): N 123.927 123.927 118.234 5.693 RESID 369 (E): HA 4.246 4.246 4.197 0.049 RESID 369 (E): C 177.861 177.861 175.123 2.738 RESID 369 (E): CA 55.596 55.596 57.050 -1.454 RESID 369 (E): CB 31.289 31.289 29.865 1.424 RESID 369 (E): H 8.355 8.355 8.411 -0.056 RESID 370 (L): N 124.406 124.406 120.111 4.295 RESID 370 (L): HA 4.356 4.356 4.462 -0.106 RESID 370 (L): C 176.026 176.026 176.308 -0.282 RESID 370 (L): CA 55.223 55.223 55.629 -0.406 RESID 370 (L): CB 42.061 42.061 43.418 -1.357 RESID 370 (L): H 8.419 8.419 8.680 -0.261 RESID 371 (T): N 114.722 114.722 113.970 0.752 RESID 371 (T): HA 4.306 4.306 4.277 0.029 RESID 371 (T): C 178.158 178.158 175.036 3.122 RESID 371 (T): CA 61.196 61.196 63.290 -2.094 RESID 371 (T): CB 70.416 70.416 67.876 2.540 RESID 371 (T): H 7.966 7.966 8.065 -0.099 RESID 372 (G): N 111.711 111.711 113.361 -1.650 RESID 372 (G): C 178.512 178.512 174.930 3.582 RESID 372 (G): CA 46.227 46.227 45.031 1.196 RESID 372 (G): H 8.565 8.565 8.638 -0.073 RESID 373 (G): N 108.771 108.771 106.664 2.107 RESID 373 (G): C 178.999 178.999 174.615 4.384 RESID 373 (G): CA 45.287 45.287 45.327 -0.040 RESID 373 (G): H 8.227 8.227 8.250 -0.023 RESID 374 (G): N 108.901 108.901 109.791 -0.890 RESID 374 (G): C 179.721 179.721 173.940 5.781 RESID 374 (G): CA 44.987 44.987 45.431 -0.444 RESID 374 (G): H 7.876 7.876 8.304 -0.428 RESID 375 (T): N 114.505 114.505 116.353 -1.848 RESID 375 (T): HA 4.450 4.450 4.158 0.292 RESID 375 (T): C 178.997 178.997 172.957 6.040 RESID 375 (T): CA 61.900 61.900 63.349 -1.449 RESID 375 (T): CB 70.047 70.047 68.376 1.671 RESID 375 (T): H 8.112 8.112 7.979 0.133 RESID 376 (T): N 118.054 118.054 117.285 0.769 RESID 376 (T): HA 4.302 4.302 4.359 -0.057 RESID 376 (T): C 180.403 180.403 173.123 7.280 RESID 376 (T): CA 61.114 61.114 59.726 1.388 RESID 376 (T): CB 70.422 70.422 70.749 -0.327 RESID 376 (T): H 8.259 8.259 7.734 0.525 RESID 377 (F): N 122.009 122.009 123.416 -1.407 RESID 377 (F): HA 4.910 4.910 4.774 0.136 RESID 377 (F): C 177.972 177.972 174.862 3.110 RESID 377 (F): CA 57.227 57.227 56.686 0.541 RESID 377 (F): CB 40.873 40.873 39.085 1.788 RESID 377 (F): H 8.351 8.351 7.987 0.364 RESID 378 (S): N 117.853 117.853 118.069 -0.216 RESID 378 (S): HA 4.493 4.493 4.895 -0.402 RESID 378 (S): C 180.063 180.063 171.991 8.072 RESID 378 (S): CA 57.276 57.276 57.644 -0.368 RESID 378 (S): CB 64.612 64.612 64.734 -0.122 RESID 378 (S): H 8.519 8.519 8.504 0.015 RESID 379 (V): N 120.162 120.162 117.772 2.390 RESID 379 (V): HA 4.441 4.441 4.518 -0.077 RESID 379 (V): C 178.192 178.192 174.781 3.411 RESID 379 (V): CA 61.369 61.369 61.146 0.223 RESID 379 (V): CB 33.944 33.944 35.217 -1.272 RESID 379 (V): H 8.277 8.277 8.314 -0.037 RESID 380 (R): N 126.538 126.538 123.601 2.937 RESID 380 (R): HA 4.430 4.430 4.693 -0.263 RESID 380 (R): C 177.524 177.524 174.683 2.841 RESID 380 (R): CA 54.744 54.744 55.164 -0.420 RESID 380 (R): CB 32.635 32.635 33.864 -1.229 RESID 380 (R): H 8.727 8.727 7.959 0.768 RESID 381 (K): N 126.485 126.485 121.441 5.044 RESID 381 (K): HA 4.613 4.613 4.802 -0.189 RESID 381 (K): C 178.050 178.050 175.601 2.449 RESID 381 (K): CA 56.325 56.325 55.407 0.917 RESID 381 (K): CB 33.149 33.149 36.279 -3.130 RESID 381 (K): H 8.636 8.636 8.421 0.215 RESID 382 (T): N 120.767 120.767 119.004 1.763 RESID 382 (T): HA 3.791 3.791 4.368 -0.577 RESID 382 (T): C 181.578 181.578 173.054 8.524 RESID 382 (T): CA 61.703 61.703 61.754 -0.051 RESID 382 (T): CB 70.771 70.771 69.129 1.642 RESID 382 (T): H 8.544 8.544 8.265 0.279 RESID 383 (A): N 126.390 126.390 127.659 -1.269 RESID 383 (A): HA 5.358 5.358 4.886 0.472 RESID 383 (A): C 178.931 178.931 175.293 3.638 RESID 383 (A): CA 50.669 50.669 50.556 0.113 RESID 383 (A): CB 24.682 24.682 21.678 3.004 RESID 383 (A): H 7.981 7.981 7.988 -0.007 RESID 384 (Y): N 116.182 116.182 116.809 -0.627 RESID 384 (Y): HA 5.920 5.920 4.911 1.009 RESID 384 (Y): C 177.384 177.384 175.848 1.536 RESID 384 (Y): CA 56.234 56.234 56.775 -0.541 RESID 384 (Y): CB 43.201 43.201 42.646 0.555 RESID 384 (Y): H 7.899 7.899 8.351 -0.452 RESID 385 (C): N 121.146 121.146 118.418 2.728 RESID 385 (C): HA 4.312 4.312 4.050 0.262 RESID 385 (C): C 178.543 178.543 176.307 2.236 RESID 385 (C): CA 58.293 58.293 58.503 -0.210 RESID 385 (C): CB 29.815 29.815 28.923 0.892 RESID 385 (C): H 9.855 9.855 8.699 1.156 RESID 386 (D): N 115.334 115.334 121.129 -5.795 RESID 386 (D): HA 3.946 3.946 4.415 -0.469 RESID 386 (D): C 175.510 175.510 177.743 -2.233 RESID 386 (D): CA 57.118 57.118 57.220 -0.102 RESID 386 (D): CB 40.495 40.495 41.344 -0.849 RESID 386 (D): H 7.657 7.657 8.262 -0.605 RESID 387 (V): N 119.872 119.872 112.347 7.525 RESID 387 (V): HA 3.579 3.579 4.040 -0.461 RESID 387 (V): C 176.437 176.437 175.944 0.493 RESID 387 (V): CA 64.272 64.272 63.303 0.969 RESID 387 (V): CB 31.798 31.798 31.043 0.755 RESID 387 (V): H 7.601 7.601 7.540 0.061 RESID 388 (H): N 119.244 119.244 119.114 0.130 RESID 388 (H): HA 4.632 4.632 4.573 0.059 RESID 388 (H): C 180.644 180.644 176.257 4.387 RESID 388 (H): CA 56.212 56.212 58.857 -2.645 RESID 388 (H): CB 31.774 31.774 31.927 -0.153 RESID 388 (H): H 7.385 7.385 7.711 -0.326 RESID 389 (T): N 117.899 117.899 115.143 2.756 RESID 389 (T): HA 3.733 3.733 4.367 -0.634 RESID 389 (T): C 181.155 181.155 174.497 6.658 RESID 389 (T): CA 61.844 61.844 64.408 -2.564 RESID 389 (T): CB 70.285 70.285 66.723 3.562 RESID 389 (T): H 7.133 7.133 7.669 -0.536 RESID 390 (P): HA 4.192 4.192 4.370 -0.178 RESID 390 (P): CA 61.509 61.509 64.211 -2.702 RESID 390 (P): CB 30.773 30.773 30.341 0.432 RESID 391 (P): HA 4.220 4.220 4.425 -0.205 RESID 391 (P): C 175.949 175.949 177.294 -1.345 RESID 391 (P): CA 63.032 63.032 62.283 0.749 RESID 391 (P): CB 31.983 31.983 32.004 -0.021 RESID 392 (G): N 109.626 109.626 107.927 1.699 RESID 392 (G): C 179.223 179.223 173.729 5.494 RESID 392 (G): CA 45.359 45.359 44.975 0.384 RESID 392 (G): H 8.367 8.367 8.617 -0.250 RESID 393 (S): N 115.675 115.675 116.756 -1.081 RESID 393 (S): HA 4.354 4.354 4.815 -0.461 RESID 393 (S): C 179.569 179.569 173.814 5.755 RESID 393 (S): CA 58.521 58.521 57.387 1.134 RESID 393 (S): CB 63.913 63.913 65.257 -1.344 RESID 393 (S): H 8.022 8.022 7.667 0.355 N HA C CA CB H RESID 318 (I): 0.378 -0.194 4.037 -0.433 0.667 -0.485 RESID 319 (P): ----- 0.012 ----- -4.216 0.983 ----- RESID 320 (P): ----- -0.547 0.838 0.057 0.676 ----- RESID 321 (A): 2.634 -0.733 -2.064 0.835 -0.366 0.545 RESID 322 (R): -0.832 -0.205 -0.074 -1.691 -0.027 0.237 RESID 323 (W): 1.299 -0.409 2.438 3.242 1.441 -0.310 RESID 324 (K): -1.347 -0.299 4.372 0.901 0.542 0.222 RESID 325 (L): -4.618 -0.394 0.693 0.475 -0.039 -0.507 RESID 326 (T): -0.765 -0.586 7.285 0.916 -0.593 -0.288 RESID 327 (C): 3.602 -0.602 -0.835 0.876 3.658 -0.442 RESID 328 (Y): 3.929 0.088 2.769 -0.268 -0.005 0.986 RESID 329 (L): 5.696 -0.649 -0.571 1.690 0.932 0.730 RESID 330 (C): 0.852 -0.070 4.801 0.881 -0.519 0.682 RESID 331 (K): -1.434 -0.457 2.811 0.972 -3.571 -0.529 RESID 332 (Q): -1.344 0.002 2.926 -0.655 1.363 0.236 RESID 333 (K): -0.567 -0.147 -1.520 1.053 0.657 -0.090 RESID 334 (G): -6.071 ----- 5.591 0.425 ----- -0.519 RESID 335 (V): 1.407 -0.171 1.113 -1.389 1.089 -0.578 RESID 336 (G): 0.875 ----- 6.474 -1.421 ----- -0.283 RESID 337 (A): -2.897 -0.620 -0.724 1.674 -0.869 0.231 RESID 338 (S): 0.081 0.125 7.522 0.043 1.030 -0.007 RESID 339 (I): -3.654 -0.147 7.703 0.518 0.303 -0.182 RESID 340 (Q): -5.745 -0.620 4.453 -0.304 0.649 -0.449 RESID 341 (C): -1.746 -0.498 2.129 1.431 4.705 -0.403 RESID 342 (H): -2.750 -0.182 ----- -0.869 -0.925 0.164 RESID 343 (K): 6.210 -0.047 0.294 -0.022 0.640 0.514 RESID 344 (A): 2.327 0.536 -2.445 0.225 -0.145 -0.129 RESID 345 (N): -1.775 -0.726 4.792 -1.406 -1.327 -0.172 RESID 346 (C): 3.104 ----- 2.966 ----- ----- -0.381 RESID 347 (Y): ----- -0.058 3.783 -2.653 1.800 -0.141 RESID 348 (T): 6.665 -0.952 9.084 3.061 -2.523 0.611 RESID 349 (A): 2.264 -0.349 0.925 -0.725 2.026 0.001 RESID 350 (F): -6.123 0.847 4.489 -2.705 -1.417 -0.940 RESID 351 (H): -0.348 0.085 -0.527 0.966 1.572 1.033 RESID 352 (V): 2.158 -0.301 -2.428 0.992 0.200 0.522 RESID 353 (T): -4.065 0.021 -0.973 -0.926 -0.681 -0.055 RESID 354 (C): 1.726 -0.618 -1.081 1.277 3.256 -1.847 RESID 355 (A): -0.401 -0.609 -5.200 -0.134 0.930 0.663 RESID 356 (Q): 0.951 0.027 -4.568 0.360 -0.065 0.135 RESID 357 (K): 1.223 -0.309 -2.524 1.291 -0.243 -0.320 RESID 358 (A): -1.607 -0.118 -1.980 -0.828 -0.028 0.136 RESID 359 (G): -0.110 ----- 4.649 1.362 ----- -0.563 RESID 360 (L): 2.571 -0.995 0.723 2.865 -3.323 0.235 RESID 361 (Y): 3.297 -0.456 3.930 0.266 -0.115 0.578 RESID 362 (M): -0.855 0.351 5.107 0.775 1.361 -0.510 RESID 363 (K): -1.828 0.026 3.134 -0.788 1.801 0.590 RESID 364 (M): 2.031 -0.091 2.420 -1.087 ----- 0.140 RESID 365 (E): 1.719 ----- ----- ----- ----- -0.464 RESID 366 (P): ----- 0.263 0.427 -0.074 -0.071 ----- RESID 367 (V): 3.271 -0.333 3.980 0.531 1.511 -0.280 RESID 368 (K): -0.712 -0.469 1.263 0.441 -0.895 0.128 RESID 369 (E): 5.693 0.049 2.738 -1.454 1.424 -0.056 RESID 370 (L): 4.295 -0.106 -0.282 -0.406 -1.357 -0.261 RESID 371 (T): 0.752 0.029 3.122 -2.094 2.540 -0.099 RESID 372 (G): -1.650 ----- 3.582 1.196 ----- -0.073 RESID 373 (G): 2.107 ----- 4.384 -0.040 ----- -0.023 RESID 374 (G): -0.890 ----- 5.781 -0.444 ----- -0.428 RESID 375 (T): -1.848 0.292 6.040 -1.449 1.671 0.133 RESID 376 (T): 0.769 -0.057 7.280 1.388 -0.327 0.525 RESID 377 (F): -1.407 0.136 3.110 0.541 1.788 0.364 RESID 378 (S): -0.216 -0.402 8.072 -0.368 -0.122 0.015 RESID 379 (V): 2.390 -0.077 3.411 0.223 -1.272 -0.037 RESID 380 (R): 2.937 -0.263 2.841 -0.420 -1.229 0.768 RESID 381 (K): 5.044 -0.189 2.449 0.917 -3.130 0.215 RESID 382 (T): 1.763 -0.577 8.524 -0.051 1.642 0.279 RESID 383 (A): -1.269 0.472 3.638 0.113 3.004 -0.007 RESID 384 (Y): -0.627 1.009 1.536 -0.541 0.555 -0.452 RESID 385 (C): 2.728 0.262 2.236 -0.210 0.892 1.156 RESID 386 (D): -5.795 -0.469 -2.233 -0.102 -0.849 -0.605 RESID 387 (V): 7.525 -0.461 0.493 0.969 0.755 0.061 RESID 388 (H): 0.130 0.059 4.387 -2.645 -0.153 -0.326 RESID 389 (T): 2.756 -0.634 6.658 -2.564 3.562 -0.536 RESID 390 (P): ----- -0.178 ----- -2.702 0.432 ----- RESID 391 (P): ----- -0.205 -1.345 0.749 -0.021 ----- RESID 392 (G): 1.699 ----- 5.494 0.384 ----- -0.250 RESID 393 (S): -1.081 -0.461 5.755 1.134 -1.344 0.355 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 71 Average Difference: -0.521 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 82 Average Difference: 0.173 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 4.078 ppm Count: 73 Average Difference: -2.541 +/- 3.211 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 75 Average Difference: -0.010 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 67 Average Difference: -0.352 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 72 Average Difference: 0.008 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.629 -0.528 RESID 317 (N): HA 4.501 4.501 4.954 -0.453 RESID 317 (N): C 179.015 179.015 173.436 5.579 RESID 317 (N): CA 53.191 53.191 52.625 0.566 RESID 317 (N): CB 38.650 38.650 39.392 -0.742 RESID 317 (N): H 8.415 8.415 8.767 -0.352 RESID 318 (I): N 122.869 122.869 119.717 3.152 RESID 318 (I): HA 4.250 4.250 4.380 -0.130 RESID 318 (I): C 179.506 179.506 174.593 4.913 RESID 318 (I): CA 58.332 58.332 60.243 -1.911 RESID 318 (I): CB 38.713 38.713 37.845 0.868 RESID 318 (I): H 7.924 7.924 8.267 -0.343 RESID 319 (P): HA 4.359 4.359 4.408 -0.049 RESID 319 (P): CA 61.487 61.487 64.415 -2.928 RESID 319 (P): CB 30.960 30.960 30.257 0.703 RESID 320 (P): HA 3.968 3.968 4.486 -0.518 RESID 320 (P): C 176.730 176.730 175.487 1.243 RESID 320 (P): CA 62.874 62.874 63.444 -0.570 RESID 320 (P): CB 31.948 31.948 32.536 -0.588 RESID 321 (A): N 123.469 123.469 124.081 -0.612 RESID 321 (A): HA 3.952 3.952 4.027 -0.075 RESID 321 (A): C 175.208 175.208 176.396 -1.188 RESID 321 (A): CA 52.876 52.876 51.647 1.229 RESID 321 (A): CB 18.896 18.896 19.499 -0.603 RESID 321 (A): H 8.108 8.108 8.134 -0.026 RESID 322 (R): N 118.725 118.725 120.981 -2.256 RESID 322 (R): HA 3.943 3.943 4.276 -0.333 RESID 322 (R): C 176.870 176.870 175.661 1.209 RESID 322 (R): CA 56.737 56.737 56.233 0.504 RESID 322 (R): CB 30.230 30.230 30.306 -0.076 RESID 322 (R): H 8.077 8.077 8.223 -0.146 RESID 323 (W): N 120.113 120.113 126.941 -6.828 RESID 323 (W): HA 4.471 4.471 4.848 -0.377 RESID 323 (W): C 177.322 177.322 175.730 1.592 RESID 323 (W): CA 57.143 57.143 54.589 2.554 RESID 323 (W): CB 29.192 29.192 28.282 0.909 RESID 323 (W): H 7.634 7.634 8.571 -0.937 RESID 324 (K): N 121.400 121.400 123.568 -2.168 RESID 324 (K): HA 3.951 3.951 4.517 -0.566 RESID 324 (K): C 179.457 179.457 176.357 3.100 RESID 324 (K): CA 56.502 56.502 56.263 0.239 RESID 324 (K): CB 32.867 32.867 32.755 0.112 RESID 324 (K): H 7.735 7.735 8.404 -0.669 RESID 325 (L): N 121.064 121.064 128.631 -7.567 RESID 325 (L): HA 4.141 4.141 4.718 -0.577 RESID 325 (L): C 176.781 176.781 176.153 0.628 RESID 325 (L): CA 54.574 54.574 54.151 0.423 RESID 325 (L): CB 42.252 42.252 42.390 -0.138 RESID 325 (L): H 7.708 7.708 8.453 -0.745 RESID 326 (T): N 117.252 117.252 118.105 -0.853 RESID 326 (T): HA 3.935 3.935 4.394 -0.459 RESID 326 (T): C 180.854 180.854 173.657 7.197 RESID 326 (T): CA 61.977 61.977 61.807 0.170 RESID 326 (T): CB 70.166 70.166 69.908 0.258 RESID 326 (T): H 7.915 7.915 8.047 -0.132 RESID 327 (C): N 127.254 127.254 124.211 3.043 RESID 327 (C): HA 4.324 4.324 4.958 -0.634 RESID 327 (C): C 175.898 175.898 176.039 -0.141 RESID 327 (C): CA 57.928 57.928 57.198 0.730 RESID 327 (C): CB 31.298 31.298 28.916 2.382 RESID 327 (C): H 8.055 8.055 8.515 -0.460 RESID 328 (Y): N 129.752 129.752 121.172 8.580 RESID 328 (Y): HA 4.488 4.488 4.599 -0.111 RESID 328 (Y): C 178.625 178.625 176.761 1.864 RESID 328 (Y): CA 58.951 58.951 59.346 -0.395 RESID 328 (Y): CB 37.712 37.712 38.221 -0.509 RESID 328 (Y): H 9.082 9.082 8.136 0.946 RESID 329 (L): N 124.057 124.057 118.782 5.275 RESID 329 (L): HA 3.749 3.749 4.347 -0.598 RESID 329 (L): C 176.268 176.268 177.190 -0.922 RESID 329 (L): CA 56.514 56.514 54.971 1.542 RESID 329 (L): CB 42.975 42.975 41.791 1.184 RESID 329 (L): H 8.140 8.140 7.853 0.287 RESID 330 (C): N 117.734 117.734 116.469 1.265 RESID 330 (C): HA 4.741 4.741 4.866 -0.125 RESID 330 (C): C 177.769 177.769 173.216 4.553 RESID 330 (C): CA 58.459 58.459 57.398 1.061 RESID 330 (C): CB 30.918 30.918 31.948 -1.030 RESID 330 (C): H 7.971 7.971 7.160 0.811 RESID 331 (K): N 118.437 118.437 116.806 1.631 RESID 331 (K): HA 3.980 3.980 4.427 -0.447 RESID 331 (K): C 178.178 178.178 175.103 3.075 RESID 331 (K): CA 57.520 57.520 56.374 1.146 RESID 331 (K): CB 29.278 29.278 32.468 -3.190 RESID 331 (K): H 7.842 7.842 8.323 -0.481 RESID 332 (Q): N 118.445 118.445 120.852 -2.407 RESID 332 (Q): HA 4.574 4.574 4.507 0.067 RESID 332 (Q): C 177.619 177.619 174.770 2.849 RESID 332 (Q): CA 54.362 54.362 55.070 -0.708 RESID 332 (Q): CB 31.843 31.843 29.953 1.890 RESID 332 (Q): H 8.306 8.306 8.276 0.030 RESID 333 (K): N 122.851 122.851 122.750 0.101 RESID 333 (K): HA 4.222 4.222 4.194 0.028 RESID 333 (K): C 175.456 175.456 176.748 -1.292 RESID 333 (K): CA 57.729 57.729 56.629 1.101 RESID 333 (K): CB 32.925 32.925 31.094 1.831 RESID 333 (K): H 8.545 8.545 8.642 -0.097 RESID 334 (G): N 107.216 107.216 113.281 -6.065 RESID 334 (G): C 180.017 180.017 174.017 6.000 RESID 334 (G): CA 45.559 45.559 44.948 0.611 RESID 334 (G): H 8.348 8.348 8.558 -0.210 RESID 335 (V): N 117.437 117.437 118.830 -1.393 RESID 335 (V): HA 4.133 4.133 4.410 -0.277 RESID 335 (V): C 177.439 177.439 176.285 1.154 RESID 335 (V): CA 61.502 61.502 62.957 -1.455 RESID 335 (V): CB 33.563 33.563 32.748 0.815 RESID 335 (V): H 7.867 7.867 8.415 -0.548 RESID 336 (G): N 110.723 110.723 108.399 2.324 RESID 336 (G): C 180.088 180.088 173.552 6.536 RESID 336 (G): CA 44.344 44.344 45.787 -1.443 RESID 336 (G): H 8.186 8.186 8.594 -0.408 RESID 337 (A): N 122.643 122.643 125.065 -2.422 RESID 337 (A): HA 4.193 4.193 4.871 -0.678 RESID 337 (A): C 175.274 175.274 175.931 -0.657 RESID 337 (A): CA 52.904 52.904 51.669 1.235 RESID 337 (A): CB 19.677 19.677 20.547 -0.870 RESID 337 (A): H 8.269 8.269 8.084 0.185 RESID 338 (S): N 117.644 117.644 117.066 0.578 RESID 338 (S): HA 4.775 4.775 4.626 0.149 RESID 338 (S): C 180.923 180.923 172.971 7.952 RESID 338 (S): CA 57.406 57.406 57.631 -0.225 RESID 338 (S): CB 65.388 65.388 64.624 0.764 RESID 338 (S): H 8.415 8.415 8.421 -0.006 RESID 339 (I): N 121.240 121.240 123.908 -2.668 RESID 339 (I): HA 4.123 4.123 4.181 -0.058 RESID 339 (I): C 181.302 181.302 173.728 7.574 RESID 339 (I): CA 59.768 59.768 59.797 -0.029 RESID 339 (I): CB 41.252 41.252 40.391 0.861 RESID 339 (I): H 8.522 8.522 8.723 -0.201 RESID 340 (Q): N 120.384 120.384 125.196 -4.812 RESID 340 (Q): HA 4.335 4.335 4.803 -0.468 RESID 340 (Q): C 179.377 179.377 174.843 4.534 RESID 340 (Q): CA 53.739 53.739 54.338 -0.599 RESID 340 (Q): CB 32.179 32.179 31.490 0.689 RESID 340 (Q): H 7.720 7.720 8.058 -0.338 RESID 341 (C): N 125.463 125.463 126.670 -1.207 RESID 341 (C): HA 4.036 4.036 4.696 -0.660 RESID 341 (C): C 178.269 178.269 176.314 1.955 RESID 341 (C): CA 60.992 60.992 59.136 1.856 RESID 341 (C): CB 32.346 32.346 28.030 4.316 RESID 341 (C): H 8.292 8.292 8.768 -0.476 RESID 342 (H): N 126.611 126.611 128.560 -1.949 RESID 342 (H): HA 4.128 4.128 4.286 -0.158 RESID 342 (H): CA 57.556 57.556 57.601 -0.045 RESID 342 (H): CB 29.945 29.945 31.079 -1.135 RESID 342 (H): H 8.722 8.722 8.315 0.407 RESID 343 (K): N 124.049 124.049 117.081 6.968 RESID 343 (K): HA 3.940 3.940 3.892 0.048 RESID 343 (K): C 176.701 176.701 176.222 0.479 RESID 343 (K): CA 56.155 56.155 56.018 0.137 RESID 343 (K): CB 33.033 33.033 32.890 0.143 RESID 343 (K): H 8.567 8.567 7.968 0.599 RESID 344 (A): N 130.751 130.751 129.042 1.709 RESID 344 (A): HA 3.733 3.733 4.064 -0.331 RESID 344 (A): C 175.302 175.302 177.912 -2.610 RESID 344 (A): CA 53.917 53.917 54.013 -0.096 RESID 344 (A): CB 18.206 18.206 18.662 -0.456 RESID 344 (A): H 8.363 8.363 8.619 -0.256 RESID 345 (N): N 114.094 114.094 117.093 -2.999 RESID 345 (N): HA 3.885 3.885 4.575 -0.690 RESID 345 (N): C 181.195 181.195 176.627 4.568 RESID 345 (N): CA 53.606 53.606 55.303 -1.697 RESID 345 (N): CB 37.443 37.443 38.539 -1.096 RESID 345 (N): H 8.292 8.292 8.591 -0.299 RESID 346 (C): N 121.417 121.417 117.764 3.653 RESID 346 (C): C 178.723 178.723 175.309 3.414 RESID 346 (C): H 7.283 7.283 7.855 -0.572 RESID 347 (Y): HA 4.212 4.212 4.229 -0.017 RESID 347 (Y): C 178.156 178.156 174.341 3.815 RESID 347 (Y): CA 56.478 56.478 59.274 -2.796 RESID 347 (Y): CB 37.446 37.446 35.952 1.494 RESID 347 (Y): H 7.923 7.923 8.141 -0.218 RESID 348 (T): N 122.674 122.674 116.732 5.942 RESID 348 (T): HA 3.806 3.806 4.767 -0.961 RESID 348 (T): C 182.343 182.343 172.994 9.349 RESID 348 (T): CA 64.932 64.932 61.934 2.998 RESID 348 (T): CB 68.772 68.772 71.119 -2.347 RESID 348 (T): H 8.421 8.421 7.707 0.714 RESID 349 (A): N 130.177 130.177 127.203 2.974 RESID 349 (A): HA 4.967 4.967 5.299 -0.332 RESID 349 (A): C 176.955 176.955 175.931 1.024 RESID 349 (A): CA 49.997 49.997 50.676 -0.679 RESID 349 (A): CB 23.467 23.467 21.799 1.668 RESID 349 (A): H 8.856 8.856 8.892 -0.036 RESID 350 (F): N 113.053 113.053 118.850 -5.797 RESID 350 (F): HA 5.525 5.525 4.692 0.833 RESID 350 (F): C 177.894 177.894 173.444 4.450 RESID 350 (F): CA 53.625 53.625 56.316 -2.692 RESID 350 (F): CB 39.459 39.459 40.782 -1.323 RESID 350 (F): H 7.912 7.912 8.926 -1.014 RESID 351 (H): N 118.497 118.497 119.250 -0.753 RESID 351 (H): HA 4.892 4.892 4.783 0.109 RESID 351 (H): C 176.371 176.371 177.076 -0.705 RESID 351 (H): CA 58.019 58.019 56.575 1.444 RESID 351 (H): CB 31.716 31.716 30.177 1.539 RESID 351 (H): H 9.335 9.335 8.445 0.890 RESID 352 (V): N 124.407 124.407 121.812 2.595 RESID 352 (V): HA 3.476 3.476 3.777 -0.301 RESID 352 (V): C 175.305 175.305 177.773 -2.468 RESID 352 (V): CA 67.359 67.359 66.825 0.534 RESID 352 (V): CB 31.627 31.627 31.290 0.337 RESID 352 (V): H 8.654 8.654 8.501 0.153 RESID 353 (T): N 111.166 111.166 115.836 -4.670 RESID 353 (T): HA 3.997 3.997 4.407 -0.410 RESID 353 (T): C 175.010 175.010 176.769 -1.759 RESID 353 (T): CA 65.008 65.008 65.433 -0.425 RESID 353 (T): CB 67.830 67.830 68.388 -0.558 RESID 353 (T): H 8.370 8.370 8.340 0.030 RESID 354 (C): N 120.975 120.975 119.434 1.541 RESID 354 (C): HA 3.762 3.762 4.327 -0.565 RESID 354 (C): C 175.912 175.912 177.011 -1.099 RESID 354 (C): CA 63.372 63.372 62.502 0.870 RESID 354 (C): CB 29.076 29.076 26.109 2.967 RESID 354 (C): H 6.668 6.668 8.524 -1.856 RESID 355 (A): N 123.247 123.247 122.881 0.366 RESID 355 (A): HA 3.511 3.511 4.071 -0.560 RESID 355 (A): C 174.031 174.031 179.516 -5.485 RESID 355 (A): CA 55.045 55.045 55.090 -0.045 RESID 355 (A): CB 19.962 19.962 18.774 1.188 RESID 355 (A): H 8.481 8.481 7.923 0.558 RESID 356 (Q): N 118.150 118.150 117.721 0.429 RESID 356 (Q): HA 4.003 4.003 4.005 -0.002 RESID 356 (Q): C 173.755 173.755 178.587 -4.832 RESID 356 (Q): CA 58.728 58.728 58.665 0.063 RESID 356 (Q): CB 28.196 28.196 28.765 -0.569 RESID 356 (Q): H 8.055 8.055 8.002 0.053 RESID 357 (K): N 120.248 120.248 118.189 2.059 RESID 357 (K): HA 3.866 3.866 4.223 -0.357 RESID 357 (K): C 175.624 175.624 178.103 -2.479 RESID 357 (K): CA 58.989 58.989 57.406 1.583 RESID 357 (K): CB 32.377 32.377 32.396 -0.019 RESID 357 (K): H 7.628 7.628 7.963 -0.335 RESID 358 (A): N 118.343 118.343 119.530 -1.187 RESID 358 (A): HA 4.138 4.138 4.251 -0.113 RESID 358 (A): C 176.132 176.132 178.164 -2.032 RESID 358 (A): CA 52.263 52.263 52.837 -0.574 RESID 358 (A): CB 19.690 19.690 19.303 0.387 RESID 358 (A): H 7.558 7.558 7.508 0.050 RESID 359 (G): N 107.058 107.058 108.094 -1.036 RESID 359 (G): C 178.221 178.221 174.630 3.591 RESID 359 (G): CA 46.323 46.323 45.555 0.768 RESID 359 (G): H 7.481 7.481 7.917 -0.436 RESID 360 (L): N 118.335 118.335 117.596 0.739 RESID 360 (L): HA 4.002 4.002 4.868 -0.866 RESID 360 (L): C 176.917 176.917 176.512 0.405 RESID 360 (L): CA 54.926 54.926 52.934 1.992 RESID 360 (L): CB 39.949 39.949 43.654 -3.705 RESID 360 (L): H 7.502 7.502 7.314 0.188 RESID 361 (Y): N 124.191 124.191 121.113 3.078 RESID 361 (Y): HA 4.024 4.024 4.398 -0.374 RESID 361 (Y): C 178.584 178.584 175.120 3.464 RESID 361 (Y): CA 59.385 59.385 59.165 0.220 RESID 361 (Y): CB 39.068 39.068 39.874 -0.806 RESID 361 (Y): H 9.307 9.307 8.678 0.629 RESID 362 (M): N 127.473 127.473 127.652 -0.179 RESID 362 (M): HA 4.953 4.953 4.589 0.364 RESID 362 (M): C 179.342 179.342 174.394 4.948 RESID 362 (M): CA 54.918 54.918 54.131 0.787 RESID 362 (M): CB 35.857 35.857 35.052 0.805 RESID 362 (M): H 7.575 7.575 7.960 -0.385 RESID 363 (K): N 124.429 124.429 125.333 -0.904 RESID 363 (K): HA 4.339 4.339 4.485 -0.146 RESID 363 (K): C 178.541 178.541 175.174 3.367 RESID 363 (K): CA 54.939 54.939 55.264 -0.325 RESID 363 (K): CB 35.977 35.977 34.983 0.994 RESID 363 (K): H 8.575 8.575 8.287 0.288 RESID 364 (M): N 123.350 123.350 120.770 2.580 RESID 364 (M): HA 4.801 4.801 4.619 0.182 RESID 364 (M): C 178.016 178.016 174.765 3.251 RESID 364 (M): CA 54.111 54.111 55.092 -0.981 RESID 364 (M): H 8.484 8.484 8.477 0.007 RESID 365 (E): N 121.319 121.319 122.880 -1.561 RESID 365 (E): H 8.193 8.193 9.140 -0.947 RESID 366 (P): HA 4.665 4.665 4.283 0.382 RESID 366 (P): C 176.742 176.742 176.076 0.666 RESID 366 (P): CA 62.524 62.524 62.313 0.210 RESID 366 (P): CB 32.125 32.125 32.190 -0.065 RESID 367 (V): N 122.754 122.754 115.629 7.125 RESID 367 (V): HA 4.105 4.105 4.437 -0.332 RESID 367 (V): C 178.435 178.435 174.506 3.929 RESID 367 (V): CA 61.529 61.529 60.866 0.663 RESID 367 (V): CB 34.057 34.057 33.981 0.076 RESID 367 (V): H 8.509 8.509 8.639 -0.130 RESID 368 (K): N 126.381 126.381 126.492 -0.111 RESID 368 (K): HA 4.180 4.180 4.918 -0.738 RESID 368 (K): C 177.499 177.499 176.568 0.931 RESID 368 (K): CA 56.047 56.047 55.394 0.653 RESID 368 (K): CB 33.313 33.313 34.396 -1.083 RESID 368 (K): H 8.379 8.379 8.328 0.051 RESID 369 (E): N 123.927 123.927 115.382 8.545 RESID 369 (E): HA 4.246 4.246 4.025 0.221 RESID 369 (E): C 177.861 177.861 175.975 1.886 RESID 369 (E): CA 55.596 55.596 57.189 -1.593 RESID 369 (E): CB 31.289 31.289 29.590 1.699 RESID 369 (E): H 8.355 8.355 8.548 -0.193 RESID 370 (L): N 124.406 124.406 115.829 8.577 RESID 370 (L): HA 4.356 4.356 4.962 -0.606 RESID 370 (L): C 176.026 176.026 177.410 -1.384 RESID 370 (L): CA 55.223 55.223 55.216 0.007 RESID 370 (L): CB 42.061 42.061 41.733 0.328 RESID 370 (L): H 8.419 8.419 8.618 -0.199 RESID 371 (T): N 114.722 114.722 113.342 1.380 RESID 371 (T): HA 4.306 4.306 4.491 -0.185 RESID 371 (T): C 178.158 178.158 174.650 3.508 RESID 371 (T): CA 61.196 61.196 61.792 -0.596 RESID 371 (T): CB 70.416 70.416 68.568 1.848 RESID 371 (T): H 7.966 7.966 7.691 0.275 RESID 372 (G): N 111.711 111.711 108.978 2.733 RESID 372 (G): C 178.512 178.512 173.686 4.826 RESID 372 (G): CA 46.227 46.227 45.579 0.648 RESID 372 (G): H 8.565 8.565 8.040 0.525 RESID 373 (G): N 108.771 108.771 107.679 1.092 RESID 373 (G): C 178.999 178.999 172.944 6.055 RESID 373 (G): CA 45.287 45.287 45.634 -0.347 RESID 373 (G): H 8.227 8.227 7.670 0.557 RESID 374 (G): N 108.901 108.901 110.556 -1.655 RESID 374 (G): C 179.721 179.721 172.681 7.040 RESID 374 (G): CA 44.987 44.987 46.299 -1.312 RESID 374 (G): H 7.876 7.876 7.929 -0.053 RESID 375 (T): N 114.505 114.505 115.810 -1.305 RESID 375 (T): HA 4.450 4.450 4.883 -0.433 RESID 375 (T): C 178.997 178.997 174.679 4.318 RESID 375 (T): CA 61.900 61.900 60.840 1.060 RESID 375 (T): CB 70.047 70.047 69.727 0.320 RESID 375 (T): H 8.112 8.112 7.827 0.285 RESID 376 (T): N 118.054 118.054 117.124 0.930 RESID 376 (T): HA 4.302 4.302 3.857 0.445 RESID 376 (T): C 180.403 180.403 173.630 6.773 RESID 376 (T): CA 61.114 61.114 65.552 -4.438 RESID 376 (T): CB 70.422 70.422 67.492 2.930 RESID 376 (T): H 8.259 8.259 8.748 -0.489 RESID 377 (F): N 122.009 122.009 124.933 -2.924 RESID 377 (F): HA 4.910 4.910 4.742 0.168 RESID 377 (F): C 177.972 177.972 174.346 3.626 RESID 377 (F): CA 57.227 57.227 57.257 -0.030 RESID 377 (F): CB 40.873 40.873 40.568 0.305 RESID 377 (F): H 8.351 8.351 8.180 0.171 RESID 378 (S): N 117.853 117.853 120.446 -2.593 RESID 378 (S): HA 4.493 4.493 4.785 -0.292 RESID 378 (S): C 180.063 180.063 172.214 7.849 RESID 378 (S): CA 57.276 57.276 57.054 0.222 RESID 378 (S): CB 64.612 64.612 66.691 -2.079 RESID 378 (S): H 8.519 8.519 8.148 0.371 RESID 379 (V): N 120.162 120.162 119.960 0.202 RESID 379 (V): HA 4.441 4.441 4.154 0.287 RESID 379 (V): C 178.192 178.192 174.519 3.673 RESID 379 (V): CA 61.369 61.369 61.540 -0.171 RESID 379 (V): CB 33.944 33.944 34.669 -0.724 RESID 379 (V): H 8.277 8.277 8.226 0.051 RESID 380 (R): N 126.538 126.538 124.905 1.633 RESID 380 (R): HA 4.430 4.430 4.637 -0.207 RESID 380 (R): C 177.524 177.524 174.295 3.229 RESID 380 (R): CA 54.744 54.744 54.532 0.211 RESID 380 (R): CB 32.635 32.635 33.511 -0.876 RESID 380 (R): H 8.727 8.727 8.194 0.533 RESID 381 (K): N 126.485 126.485 125.804 0.681 RESID 381 (K): HA 4.613 4.613 4.581 0.032 RESID 381 (K): C 178.050 178.050 175.686 2.364 RESID 381 (K): CA 56.325 56.325 55.322 1.003 RESID 381 (K): CB 33.149 33.149 35.078 -1.929 RESID 381 (K): H 8.636 8.636 8.564 0.072 RESID 382 (T): N 120.767 120.767 121.178 -0.411 RESID 382 (T): HA 3.791 3.791 4.200 -0.409 RESID 382 (T): C 181.578 181.578 172.308 9.270 RESID 382 (T): CA 61.703 61.703 61.617 0.086 RESID 382 (T): CB 70.771 70.771 69.307 1.464 RESID 382 (T): H 8.544 8.544 8.143 0.401 RESID 383 (A): N 126.390 126.390 128.764 -2.374 RESID 383 (A): HA 5.358 5.358 4.634 0.724 RESID 383 (A): C 178.931 178.931 175.583 3.348 RESID 383 (A): CA 50.669 50.669 50.437 0.232 RESID 383 (A): CB 24.682 24.682 21.516 3.166 RESID 383 (A): H 7.981 7.981 8.147 -0.166 RESID 384 (Y): N 116.182 116.182 119.320 -3.138 RESID 384 (Y): HA 5.920 5.920 4.828 1.092 RESID 384 (Y): C 177.384 177.384 176.534 0.850 RESID 384 (Y): CA 56.234 56.234 56.785 -0.551 RESID 384 (Y): CB 43.201 43.201 41.142 2.059 RESID 384 (Y): H 7.899 7.899 7.895 0.004 RESID 385 (C): N 121.146 121.146 117.606 3.540 RESID 385 (C): HA 4.312 4.312 4.133 0.179 RESID 385 (C): C 178.543 178.543 176.845 1.698 RESID 385 (C): CA 58.293 58.293 57.697 0.596 RESID 385 (C): CB 29.815 29.815 29.556 0.259 RESID 385 (C): H 9.855 9.855 8.517 1.338 RESID 386 (D): N 115.334 115.334 121.195 -5.861 RESID 386 (D): HA 3.946 3.946 4.318 -0.372 RESID 386 (D): C 175.510 175.510 177.588 -2.078 RESID 386 (D): CA 57.118 57.118 56.574 0.544 RESID 386 (D): CB 40.495 40.495 40.282 0.213 RESID 386 (D): H 7.657 7.657 8.126 -0.469 RESID 387 (V): N 119.872 119.872 114.197 5.675 RESID 387 (V): HA 3.579 3.579 4.109 -0.530 RESID 387 (V): C 176.437 176.437 175.609 0.828 RESID 387 (V): CA 64.272 64.272 62.030 2.242 RESID 387 (V): CB 31.798 31.798 30.510 1.288 RESID 387 (V): H 7.601 7.601 7.397 0.204 RESID 388 (H): N 119.244 119.244 118.647 0.597 RESID 388 (H): HA 4.632 4.632 4.580 0.052 RESID 388 (H): C 180.644 180.644 176.327 4.317 RESID 388 (H): CA 56.212 56.212 57.844 -1.633 RESID 388 (H): CB 31.774 31.774 31.907 -0.133 RESID 388 (H): H 7.385 7.385 7.576 -0.191 RESID 389 (T): N 117.899 117.899 115.749 2.150 RESID 389 (T): HA 3.733 3.733 4.470 -0.737 RESID 389 (T): C 181.155 181.155 174.016 7.139 RESID 389 (T): CA 61.844 61.844 64.495 -2.651 RESID 389 (T): CB 70.285 70.285 67.934 2.351 RESID 389 (T): H 7.133 7.133 7.632 -0.499 RESID 390 (P): HA 4.192 4.192 4.333 -0.141 RESID 390 (P): CA 61.509 61.509 64.119 -2.610 RESID 390 (P): CB 30.773 30.773 30.243 0.530 RESID 391 (P): HA 4.220 4.220 4.217 0.003 RESID 391 (P): C 175.949 175.949 177.140 -1.191 RESID 391 (P): CA 63.032 63.032 63.645 -0.613 RESID 391 (P): CB 31.983 31.983 31.826 0.157 RESID 392 (G): N 109.626 109.626 110.645 -1.019 RESID 392 (G): C 179.223 179.223 173.533 5.690 RESID 392 (G): CA 45.359 45.359 44.473 0.886 RESID 392 (G): H 8.367 8.367 8.402 -0.035 RESID 393 (S): N 115.675 115.675 116.282 -0.607 RESID 393 (S): HA 4.354 4.354 4.635 -0.281 RESID 393 (S): C 179.569 179.569 173.889 5.680 RESID 393 (S): CA 58.521 58.521 57.737 0.784 RESID 393 (S): CB 63.913 63.913 64.008 -0.095 RESID 393 (S): H 8.022 8.022 8.133 -0.111 N HA C CA CB H RESID 318 (I): 3.152 -0.130 4.913 -1.911 0.868 -0.343 RESID 319 (P): ----- -0.049 ----- -2.928 0.703 ----- RESID 320 (P): ----- -0.518 1.243 -0.570 -0.588 ----- RESID 321 (A): -0.612 -0.075 -1.188 1.229 -0.603 -0.026 RESID 322 (R): -2.256 -0.333 1.209 0.504 -0.076 -0.146 RESID 323 (W): -6.828 -0.377 1.592 2.554 0.909 -0.937 RESID 324 (K): -2.168 -0.566 3.100 0.239 0.112 -0.669 RESID 325 (L): -7.567 -0.577 0.628 0.423 -0.138 -0.745 RESID 326 (T): -0.853 -0.459 7.197 0.170 0.258 -0.132 RESID 327 (C): 3.043 -0.634 -0.141 0.730 2.382 -0.460 RESID 328 (Y): 8.580 -0.111 1.864 -0.395 -0.509 0.946 RESID 329 (L): 5.275 -0.598 -0.922 1.542 1.184 0.287 RESID 330 (C): 1.265 -0.125 4.553 1.061 -1.030 0.811 RESID 331 (K): 1.631 -0.447 3.075 1.146 -3.190 -0.481 RESID 332 (Q): -2.407 0.067 2.849 -0.708 1.890 0.030 RESID 333 (K): 0.101 0.028 -1.292 1.101 1.831 -0.097 RESID 334 (G): -6.065 ----- 6.000 0.611 ----- -0.210 RESID 335 (V): -1.393 -0.277 1.154 -1.455 0.815 -0.548 RESID 336 (G): 2.324 ----- 6.536 -1.443 ----- -0.408 RESID 337 (A): -2.422 -0.678 -0.657 1.235 -0.870 0.185 RESID 338 (S): 0.578 0.149 7.952 -0.225 0.764 -0.006 RESID 339 (I): -2.668 -0.058 7.574 -0.029 0.861 -0.201 RESID 340 (Q): -4.812 -0.468 4.534 -0.599 0.689 -0.338 RESID 341 (C): -1.207 -0.660 1.955 1.856 4.316 -0.476 RESID 342 (H): -1.949 -0.158 ----- -0.045 -1.135 0.407 RESID 343 (K): 6.968 0.048 0.479 0.137 0.143 0.599 RESID 344 (A): 1.709 -0.331 -2.610 -0.096 -0.456 -0.256 RESID 345 (N): -2.999 -0.690 4.568 -1.697 -1.096 -0.299 RESID 346 (C): 3.653 ----- 3.414 ----- ----- -0.572 RESID 347 (Y): ----- -0.017 3.815 -2.796 1.494 -0.218 RESID 348 (T): 5.942 -0.961 9.349 2.998 -2.347 0.714 RESID 349 (A): 2.974 -0.332 1.024 -0.679 1.668 -0.036 RESID 350 (F): -5.797 0.833 4.450 -2.692 -1.323 -1.014 RESID 351 (H): -0.753 0.109 -0.705 1.444 1.539 0.890 RESID 352 (V): 2.595 -0.301 -2.468 0.534 0.337 0.153 RESID 353 (T): -4.670 -0.410 -1.759 -0.425 -0.558 0.030 RESID 354 (C): 1.541 -0.565 -1.099 0.870 2.967 -1.856 RESID 355 (A): 0.366 -0.560 -5.485 -0.045 1.188 0.558 RESID 356 (Q): 0.429 -0.002 -4.832 0.063 -0.569 0.053 RESID 357 (K): 2.059 -0.357 -2.479 1.583 -0.019 -0.335 RESID 358 (A): -1.187 -0.113 -2.032 -0.574 0.387 0.050 RESID 359 (G): -1.036 ----- 3.591 0.768 ----- -0.436 RESID 360 (L): 0.739 -0.866 0.405 1.992 -3.705 0.188 RESID 361 (Y): 3.078 -0.374 3.464 0.220 -0.806 0.629 RESID 362 (M): -0.179 0.364 4.948 0.787 0.805 -0.385 RESID 363 (K): -0.904 -0.146 3.367 -0.325 0.994 0.288 RESID 364 (M): 2.580 0.182 3.251 -0.981 ----- 0.007 RESID 365 (E): -1.561 ----- ----- ----- ----- -0.947 RESID 366 (P): ----- 0.382 0.666 0.210 -0.065 ----- RESID 367 (V): 7.125 -0.332 3.929 0.663 0.076 -0.130 RESID 368 (K): -0.111 -0.738 0.931 0.653 -1.083 0.051 RESID 369 (E): 8.545 0.221 1.886 -1.593 1.699 -0.193 RESID 370 (L): 8.577 -0.606 -1.384 0.007 0.328 -0.199 RESID 371 (T): 1.380 -0.185 3.508 -0.596 1.848 0.275 RESID 372 (G): 2.733 ----- 4.826 0.648 ----- 0.525 RESID 373 (G): 1.092 ----- 6.055 -0.347 ----- 0.557 RESID 374 (G): -1.655 ----- 7.040 -1.312 ----- -0.053 RESID 375 (T): -1.305 -0.433 4.318 1.060 0.320 0.285 RESID 376 (T): 0.930 0.445 6.773 -4.438 2.930 -0.489 RESID 377 (F): -2.924 0.168 3.626 -0.030 0.305 0.171 RESID 378 (S): -2.593 -0.292 7.849 0.222 -2.079 0.371 RESID 379 (V): 0.202 0.287 3.673 -0.171 -0.724 0.051 RESID 380 (R): 1.633 -0.207 3.229 0.211 -0.876 0.533 RESID 381 (K): 0.681 0.032 2.364 1.003 -1.929 0.072 RESID 382 (T): -0.411 -0.409 9.270 0.086 1.464 0.401 RESID 383 (A): -2.374 0.724 3.348 0.232 3.166 -0.166 RESID 384 (Y): -3.138 1.092 0.850 -0.551 2.059 0.004 RESID 385 (C): 3.540 0.179 1.698 0.596 0.259 1.338 RESID 386 (D): -5.861 -0.372 -2.078 0.544 0.213 -0.469 RESID 387 (V): 5.675 -0.530 0.828 2.242 1.288 0.204 RESID 388 (H): 0.597 0.052 4.317 -1.633 -0.133 -0.191 RESID 389 (T): 2.150 -0.737 7.139 -2.651 2.351 -0.499 RESID 390 (P): ----- -0.141 ----- -2.610 0.530 ----- RESID 391 (P): ----- 0.003 -1.191 -0.613 0.157 ----- RESID 392 (G): -1.019 ----- 5.690 0.886 ----- -0.035 RESID 393 (S): -0.607 -0.281 5.680 0.784 -0.095 -0.111 DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 71 Average Difference: -0.290 +/- 3.522 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 82 Average Difference: 0.194 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 4.149 ppm Count: 73 Average Difference: -2.559 +/- 3.288 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 75 Average Difference: 0.010 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 67 Average Difference: -0.319 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 72 Average Difference: 0.053 +/- 0.505 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.710 -0.609 RESID 317 (N): HA 4.501 4.501 4.843 -0.342 RESID 317 (N): C 179.015 179.015 174.493 4.522 RESID 317 (N): CA 53.191 53.191 52.924 0.267 RESID 317 (N): CB 38.650 38.650 38.101 0.549 RESID 317 (N): H 8.415 8.415 8.622 -0.207 RESID 318 (I): N 122.869 122.869 115.487 7.382 RESID 318 (I): HA 4.250 4.250 4.660 -0.410 RESID 318 (I): C 179.506 179.506 174.900 4.606 RESID 318 (I): CA 58.332 58.332 58.323 0.009 RESID 318 (I): CB 38.713 38.713 38.578 0.135 RESID 318 (I): H 7.924 7.924 7.641 0.283 RESID 319 (P): HA 4.359 4.359 4.358 0.001 RESID 319 (P): CA 61.487 61.487 63.820 -2.333 RESID 319 (P): CB 30.960 30.960 29.911 1.049 RESID 320 (P): HA 3.968 3.968 4.356 -0.388 RESID 320 (P): C 176.730 176.730 175.918 0.812 RESID 320 (P): CA 62.874 62.874 63.161 -0.287 RESID 320 (P): CB 31.948 31.948 32.062 -0.114 RESID 321 (A): N 123.469 123.469 124.497 -1.028 RESID 321 (A): HA 3.952 3.952 4.359 -0.407 RESID 321 (A): C 175.208 175.208 176.721 -1.513 RESID 321 (A): CA 52.876 52.876 51.659 1.217 RESID 321 (A): CB 18.896 18.896 19.684 -0.788 RESID 321 (A): H 8.108 8.108 8.082 0.026 RESID 322 (R): N 118.725 118.725 120.537 -1.812 RESID 322 (R): HA 3.943 3.943 4.248 -0.305 RESID 322 (R): C 176.870 176.870 175.945 0.925 RESID 322 (R): CA 56.737 56.737 56.037 0.700 RESID 322 (R): CB 30.230 30.230 30.667 -0.437 RESID 322 (R): H 8.077 8.077 7.921 0.156 RESID 323 (W): N 120.113 120.113 123.744 -3.631 RESID 323 (W): HA 4.471 4.471 4.920 -0.449 RESID 323 (W): C 177.322 177.322 175.893 1.429 RESID 323 (W): CA 57.143 57.143 55.172 1.971 RESID 323 (W): CB 29.192 29.192 29.265 -0.073 RESID 323 (W): H 7.634 7.634 8.383 -0.749 RESID 324 (K): N 121.400 121.400 119.884 1.516 RESID 324 (K): HA 3.951 3.951 4.505 -0.554 RESID 324 (K): C 179.457 179.457 176.358 3.099 RESID 324 (K): CA 56.502 56.502 55.635 0.867 RESID 324 (K): CB 32.867 32.867 33.793 -0.926 RESID 324 (K): H 7.735 7.735 7.763 -0.028 RESID 325 (L): N 121.064 121.064 119.332 1.732 RESID 325 (L): HA 4.141 4.141 4.508 -0.367 RESID 325 (L): C 176.781 176.781 176.466 0.315 RESID 325 (L): CA 54.574 54.574 55.554 -0.980 RESID 325 (L): CB 42.252 42.252 42.035 0.217 RESID 325 (L): H 7.708 7.708 8.213 -0.505 RESID 326 (T): N 117.252 117.252 111.850 5.402 RESID 326 (T): HA 3.935 3.935 4.419 -0.484 RESID 326 (T): C 180.854 180.854 173.908 6.946 RESID 326 (T): CA 61.977 61.977 60.230 1.747 RESID 326 (T): CB 70.166 70.166 71.207 -1.040 RESID 326 (T): H 7.915 7.915 7.797 0.118 RESID 327 (C): N 127.254 127.254 124.541 2.713 RESID 327 (C): HA 4.324 4.324 4.878 -0.554 RESID 327 (C): C 175.898 175.898 177.109 -1.211 RESID 327 (C): CA 57.928 57.928 58.043 -0.115 RESID 327 (C): CB 31.298 31.298 27.973 3.325 RESID 327 (C): H 8.055 8.055 8.710 -0.655 RESID 328 (Y): N 129.752 129.752 126.701 3.051 RESID 328 (Y): HA 4.488 4.488 4.413 0.075 RESID 328 (Y): C 178.625 178.625 176.365 2.260 RESID 328 (Y): CA 58.951 58.951 59.666 -0.715 RESID 328 (Y): CB 37.712 37.712 37.784 -0.072 RESID 328 (Y): H 9.082 9.082 8.669 0.413 RESID 329 (L): N 124.057 124.057 119.160 4.897 RESID 329 (L): HA 3.749 3.749 4.456 -0.707 RESID 329 (L): C 176.268 176.268 176.827 -0.559 RESID 329 (L): CA 56.514 56.514 54.661 1.853 RESID 329 (L): CB 42.975 42.975 42.341 0.634 RESID 329 (L): H 8.140 8.140 7.622 0.518 RESID 330 (C): N 117.734 117.734 116.998 0.736 RESID 330 (C): HA 4.741 4.741 4.837 -0.096 RESID 330 (C): C 177.769 177.769 172.909 4.860 RESID 330 (C): CA 58.459 58.459 57.505 0.954 RESID 330 (C): CB 30.918 30.918 31.433 -0.515 RESID 330 (C): H 7.971 7.971 7.330 0.641 RESID 331 (K): N 118.437 118.437 120.004 -1.567 RESID 331 (K): HA 3.980 3.980 4.444 -0.464 RESID 331 (K): C 178.178 178.178 176.000 2.178 RESID 331 (K): CA 57.520 57.520 56.706 0.814 RESID 331 (K): CB 29.278 29.278 32.653 -3.375 RESID 331 (K): H 7.842 7.842 8.440 -0.598 RESID 332 (Q): N 118.445 118.445 118.745 -0.300 RESID 332 (Q): HA 4.574 4.574 4.527 0.047 RESID 332 (Q): C 177.619 177.619 175.814 1.805 RESID 332 (Q): CA 54.362 54.362 55.421 -1.059 RESID 332 (Q): CB 31.843 31.843 29.474 2.369 RESID 332 (Q): H 8.306 8.306 8.484 -0.178 RESID 333 (K): N 122.851 122.851 117.767 5.084 RESID 333 (K): HA 4.222 4.222 3.872 0.350 RESID 333 (K): C 175.456 175.456 176.222 -0.766 RESID 333 (K): CA 57.729 57.729 58.853 -1.124 RESID 333 (K): CB 32.925 32.925 31.200 1.725 RESID 333 (K): H 8.545 8.545 8.580 -0.035 RESID 334 (G): N 107.216 107.216 105.610 1.606 RESID 334 (G): C 180.017 180.017 173.312 6.705 RESID 334 (G): CA 45.559 45.559 45.117 0.442 RESID 334 (G): H 8.348 8.348 7.983 0.365 RESID 335 (V): N 117.437 117.437 117.763 -0.326 RESID 335 (V): HA 4.133 4.133 4.443 -0.310 RESID 335 (V): C 177.439 177.439 176.275 1.164 RESID 335 (V): CA 61.502 61.502 62.244 -0.742 RESID 335 (V): CB 33.563 33.563 32.794 0.769 RESID 335 (V): H 7.867 7.867 8.481 -0.614 RESID 336 (G): N 110.723 110.723 109.979 0.744 RESID 336 (G): C 180.088 180.088 173.970 6.118 RESID 336 (G): CA 44.344 44.344 45.807 -1.463 RESID 336 (G): H 8.186 8.186 8.657 -0.471 RESID 337 (A): N 122.643 122.643 125.287 -2.644 RESID 337 (A): HA 4.193 4.193 4.744 -0.551 RESID 337 (A): C 175.274 175.274 176.064 -0.790 RESID 337 (A): CA 52.904 52.904 51.383 1.521 RESID 337 (A): CB 19.677 19.677 20.514 -0.837 RESID 337 (A): H 8.269 8.269 7.926 0.343 RESID 338 (S): N 117.644 117.644 118.396 -0.752 RESID 338 (S): HA 4.775 4.775 4.649 0.126 RESID 338 (S): C 180.923 180.923 172.882 8.041 RESID 338 (S): CA 57.406 57.406 57.273 0.133 RESID 338 (S): CB 65.388 65.388 65.097 0.292 RESID 338 (S): H 8.415 8.415 8.435 -0.020 RESID 339 (I): N 121.240 121.240 123.760 -2.520 RESID 339 (I): HA 4.123 4.123 4.252 -0.129 RESID 339 (I): C 181.302 181.302 173.467 7.835 RESID 339 (I): CA 59.768 59.768 58.905 0.863 RESID 339 (I): CB 41.252 41.252 41.053 0.199 RESID 339 (I): H 8.522 8.522 8.856 -0.334 RESID 340 (Q): N 120.384 120.384 127.867 -7.483 RESID 340 (Q): HA 4.335 4.335 4.752 -0.417 RESID 340 (Q): C 179.377 179.377 175.310 4.067 RESID 340 (Q): CA 53.739 53.739 54.319 -0.581 RESID 340 (Q): CB 32.179 32.179 30.153 2.026 RESID 340 (Q): H 7.720 7.720 8.321 -0.601 RESID 341 (C): N 125.463 125.463 127.891 -2.428 RESID 341 (C): HA 4.036 4.036 4.590 -0.554 RESID 341 (C): C 178.269 178.269 175.859 2.410 RESID 341 (C): CA 60.992 60.992 59.322 1.670 RESID 341 (C): CB 32.346 32.346 28.224 4.122 RESID 341 (C): H 8.292 8.292 9.035 -0.743 RESID 342 (H): N 126.611 126.611 127.694 -1.083 RESID 342 (H): HA 4.128 4.128 4.243 -0.115 RESID 342 (H): CA 57.556 57.556 57.563 -0.007 RESID 342 (H): CB 29.945 29.945 30.954 -1.009 RESID 342 (H): H 8.722 8.722 8.711 0.011 RESID 343 (K): N 124.049 124.049 116.207 7.842 RESID 343 (K): HA 3.940 3.940 3.903 0.037 RESID 343 (K): C 176.701 176.701 175.987 0.714 RESID 343 (K): CA 56.155 56.155 56.662 -0.507 RESID 343 (K): CB 33.033 33.033 31.933 1.100 RESID 343 (K): H 8.567 8.567 8.322 0.245 RESID 344 (A): N 130.751 130.751 127.230 3.521 RESID 344 (A): HA 3.733 3.733 3.029 0.704 RESID 344 (A): C 175.302 175.302 177.733 -2.431 RESID 344 (A): CA 53.917 53.917 53.825 0.092 RESID 344 (A): CB 18.206 18.206 18.424 -0.218 RESID 344 (A): H 8.363 8.363 8.492 -0.129 RESID 345 (N): N 114.094 114.094 116.080 -1.986 RESID 345 (N): HA 3.885 3.885 4.603 -0.718 RESID 345 (N): C 181.195 181.195 176.280 4.915 RESID 345 (N): CA 53.606 53.606 54.861 -1.255 RESID 345 (N): CB 37.443 37.443 38.425 -0.982 RESID 345 (N): H 8.292 8.292 8.414 -0.122 RESID 346 (C): N 121.417 121.417 118.523 2.894 RESID 346 (C): C 178.723 178.723 175.483 3.240 RESID 346 (C): H 7.283 7.283 7.593 -0.310 RESID 347 (Y): HA 4.212 4.212 4.276 -0.064 RESID 347 (Y): C 178.156 178.156 174.274 3.882 RESID 347 (Y): CA 56.478 56.478 58.962 -2.484 RESID 347 (Y): CB 37.446 37.446 35.716 1.730 RESID 347 (Y): H 7.923 7.923 8.122 -0.199 RESID 348 (T): N 122.674 122.674 117.361 5.313 RESID 348 (T): HA 3.806 3.806 4.703 -0.897 RESID 348 (T): C 182.343 182.343 173.619 8.724 RESID 348 (T): CA 64.932 64.932 62.434 2.498 RESID 348 (T): CB 68.772 68.772 69.950 -1.178 RESID 348 (T): H 8.421 8.421 7.927 0.494 RESID 349 (A): N 130.177 130.177 131.028 -0.851 RESID 349 (A): HA 4.967 4.967 5.223 -0.256 RESID 349 (A): C 176.955 176.955 176.071 0.884 RESID 349 (A): CA 49.997 49.997 50.788 -0.791 RESID 349 (A): CB 23.467 23.467 20.532 2.935 RESID 349 (A): H 8.856 8.856 9.086 -0.230 RESID 350 (F): N 113.053 113.053 119.821 -6.768 RESID 350 (F): HA 5.525 5.525 4.669 0.856 RESID 350 (F): C 177.894 177.894 173.841 4.053 RESID 350 (F): CA 53.625 53.625 55.873 -2.248 RESID 350 (F): CB 39.459 39.459 40.802 -1.343 RESID 350 (F): H 7.912 7.912 8.700 -0.788 RESID 351 (H): N 118.497 118.497 120.220 -1.723 RESID 351 (H): HA 4.892 4.892 4.778 0.114 RESID 351 (H): C 176.371 176.371 177.279 -0.908 RESID 351 (H): CA 58.019 58.019 57.026 0.993 RESID 351 (H): CB 31.716 31.716 30.018 1.698 RESID 351 (H): H 9.335 9.335 8.340 0.995 RESID 352 (V): N 124.407 124.407 121.902 2.505 RESID 352 (V): HA 3.476 3.476 3.795 -0.319 RESID 352 (V): C 175.305 175.305 177.912 -2.607 RESID 352 (V): CA 67.359 67.359 66.609 0.750 RESID 352 (V): CB 31.627 31.627 31.210 0.417 RESID 352 (V): H 8.654 8.654 7.994 0.660 RESID 353 (T): N 111.166 111.166 115.082 -3.916 RESID 353 (T): HA 3.997 3.997 4.012 -0.015 RESID 353 (T): C 175.010 175.010 175.993 -0.983 RESID 353 (T): CA 65.008 65.008 66.349 -1.341 RESID 353 (T): CB 67.830 67.830 68.555 -0.725 RESID 353 (T): H 8.370 8.370 8.519 -0.149 RESID 354 (C): N 120.975 120.975 119.403 1.572 RESID 354 (C): HA 3.762 3.762 4.332 -0.570 RESID 354 (C): C 175.912 175.912 177.037 -1.125 RESID 354 (C): CA 63.372 63.372 62.521 0.851 RESID 354 (C): CB 29.076 29.076 25.770 3.306 RESID 354 (C): H 6.668 6.668 8.516 -1.848 RESID 355 (A): N 123.247 123.247 122.857 0.390 RESID 355 (A): HA 3.511 3.511 4.192 -0.681 RESID 355 (A): C 174.031 174.031 179.429 -5.398 RESID 355 (A): CA 55.045 55.045 54.915 0.130 RESID 355 (A): CB 19.962 19.962 18.903 1.059 RESID 355 (A): H 8.481 8.481 8.009 0.472 RESID 356 (Q): N 118.150 118.150 118.238 -0.088 RESID 356 (Q): HA 4.003 4.003 4.010 -0.007 RESID 356 (Q): C 173.755 173.755 178.666 -4.911 RESID 356 (Q): CA 58.728 58.728 58.762 -0.034 RESID 356 (Q): CB 28.196 28.196 28.857 -0.661 RESID 356 (Q): H 8.055 8.055 8.120 -0.065 RESID 357 (K): N 120.248 120.248 118.371 1.877 RESID 357 (K): HA 3.866 3.866 4.181 -0.315 RESID 357 (K): C 175.624 175.624 178.347 -2.723 RESID 357 (K): CA 58.989 58.989 57.987 1.002 RESID 357 (K): CB 32.377 32.377 32.502 -0.124 RESID 357 (K): H 7.628 7.628 7.989 -0.361 RESID 358 (A): N 118.343 118.343 120.069 -1.726 RESID 358 (A): HA 4.138 4.138 4.233 -0.095 RESID 358 (A): C 176.132 176.132 178.460 -2.328 RESID 358 (A): CA 52.263 52.263 53.241 -0.978 RESID 358 (A): CB 19.690 19.690 19.322 0.368 RESID 358 (A): H 7.558 7.558 7.432 0.126 RESID 359 (G): N 107.058 107.058 107.097 -0.039 RESID 359 (G): C 178.221 178.221 174.146 4.075 RESID 359 (G): CA 46.323 46.323 45.068 1.255 RESID 359 (G): H 7.481 7.481 8.073 -0.592 RESID 360 (L): N 118.335 118.335 115.841 2.494 RESID 360 (L): HA 4.002 4.002 4.851 -0.849 RESID 360 (L): C 176.917 176.917 176.431 0.486 RESID 360 (L): CA 54.926 54.926 52.292 2.634 RESID 360 (L): CB 39.949 39.949 42.759 -2.810 RESID 360 (L): H 7.502 7.502 7.300 0.202 RESID 361 (Y): N 124.191 124.191 120.744 3.447 RESID 361 (Y): HA 4.024 4.024 4.505 -0.481 RESID 361 (Y): C 178.584 178.584 174.869 3.715 RESID 361 (Y): CA 59.385 59.385 59.097 0.288 RESID 361 (Y): CB 39.068 39.068 39.351 -0.283 RESID 361 (Y): H 9.307 9.307 8.679 0.628 RESID 362 (M): N 127.473 127.473 127.776 -0.303 RESID 362 (M): HA 4.953 4.953 4.659 0.294 RESID 362 (M): C 179.342 179.342 174.580 4.762 RESID 362 (M): CA 54.918 54.918 54.332 0.586 RESID 362 (M): CB 35.857 35.857 35.821 0.036 RESID 362 (M): H 7.575 7.575 8.080 -0.505 RESID 363 (K): N 124.429 124.429 124.437 -0.008 RESID 363 (K): HA 4.339 4.339 4.549 -0.210 RESID 363 (K): C 178.541 178.541 174.985 3.556 RESID 363 (K): CA 54.939 54.939 55.317 -0.378 RESID 363 (K): CB 35.977 35.977 35.342 0.635 RESID 363 (K): H 8.575 8.575 8.813 -0.238 RESID 364 (M): N 123.350 123.350 121.482 1.868 RESID 364 (M): HA 4.801 4.801 4.716 0.085 RESID 364 (M): C 178.016 178.016 174.666 3.350 RESID 364 (M): CA 54.111 54.111 55.648 -1.537 RESID 364 (M): H 8.484 8.484 8.571 -0.087 RESID 365 (E): N 121.319 121.319 124.112 -2.793 RESID 365 (E): H 8.193 8.193 9.001 -0.808 RESID 366 (P): HA 4.665 4.665 4.380 0.285 RESID 366 (P): C 176.742 176.742 176.056 0.686 RESID 366 (P): CA 62.524 62.524 62.245 0.279 RESID 366 (P): CB 32.125 32.125 32.548 -0.423 RESID 367 (V): N 122.754 122.754 117.362 5.392 RESID 367 (V): HA 4.105 4.105 4.517 -0.412 RESID 367 (V): C 178.435 178.435 174.140 4.295 RESID 367 (V): CA 61.529 61.529 60.627 0.902 RESID 367 (V): CB 34.057 34.057 34.812 -0.755 RESID 367 (V): H 8.509 8.509 8.989 -0.480 RESID 368 (K): N 126.381 126.381 124.840 1.541 RESID 368 (K): HA 4.180 4.180 4.932 -0.752 RESID 368 (K): C 177.499 177.499 176.243 1.256 RESID 368 (K): CA 56.047 56.047 54.871 1.176 RESID 368 (K): CB 33.313 33.313 34.859 -1.546 RESID 368 (K): H 8.379 8.379 8.433 -0.054 RESID 369 (E): N 123.927 123.927 119.245 4.682 RESID 369 (E): HA 4.246 4.246 4.026 0.220 RESID 369 (E): C 177.861 177.861 177.081 0.780 RESID 369 (E): CA 55.596 55.596 57.194 -1.598 RESID 369 (E): CB 31.289 31.289 29.581 1.708 RESID 369 (E): H 8.355 8.355 8.639 -0.284 RESID 370 (L): N 124.406 124.406 112.455 11.951 RESID 370 (L): HA 4.356 4.356 4.573 -0.217 RESID 370 (L): C 176.026 176.026 177.172 -1.146 RESID 370 (L): CA 55.223 55.223 56.570 -1.347 RESID 370 (L): CB 42.061 42.061 42.151 -0.090 RESID 370 (L): H 8.419 8.419 8.467 -0.048 RESID 371 (T): N 114.722 114.722 111.422 3.300 RESID 371 (T): HA 4.306 4.306 4.265 0.041 RESID 371 (T): C 178.158 178.158 175.833 2.325 RESID 371 (T): CA 61.196 61.196 62.807 -1.611 RESID 371 (T): CB 70.416 70.416 68.430 1.986 RESID 371 (T): H 7.966 7.966 7.557 0.409 RESID 372 (G): N 111.711 111.711 115.943 -4.232 RESID 372 (G): C 178.512 178.512 173.580 4.932 RESID 372 (G): CA 46.227 46.227 45.083 1.145 RESID 372 (G): H 8.565 8.565 8.560 0.005 RESID 373 (G): N 108.771 108.771 109.751 -0.980 RESID 373 (G): C 178.999 178.999 174.689 4.310 RESID 373 (G): CA 45.287 45.287 45.944 -0.657 RESID 373 (G): H 8.227 8.227 8.107 0.120 RESID 374 (G): N 108.901 108.901 110.094 -1.193 RESID 374 (G): C 179.721 179.721 173.204 6.517 RESID 374 (G): CA 44.987 44.987 44.947 0.040 RESID 374 (G): H 7.876 7.876 8.126 -0.250 RESID 375 (T): N 114.505 114.505 116.713 -2.208 RESID 375 (T): HA 4.450 4.450 4.728 -0.278 RESID 375 (T): C 178.997 178.997 174.399 4.598 RESID 375 (T): CA 61.900 61.900 61.508 0.392 RESID 375 (T): CB 70.047 70.047 70.896 -0.849 RESID 375 (T): H 8.112 8.112 7.771 0.341 RESID 376 (T): N 118.054 118.054 117.446 0.608 RESID 376 (T): HA 4.302 4.302 3.921 0.381 RESID 376 (T): C 180.403 180.403 173.705 6.698 RESID 376 (T): CA 61.114 61.114 65.191 -4.077 RESID 376 (T): CB 70.422 70.422 67.459 2.963 RESID 376 (T): H 8.259 8.259 8.844 -0.585 RESID 377 (F): N 122.009 122.009 125.669 -3.660 RESID 377 (F): HA 4.910 4.910 4.779 0.131 RESID 377 (F): C 177.972 177.972 174.771 3.201 RESID 377 (F): CA 57.227 57.227 57.358 -0.131 RESID 377 (F): CB 40.873 40.873 40.170 0.703 RESID 377 (F): H 8.351 8.351 8.142 0.209 RESID 378 (S): N 117.853 117.853 122.865 -5.012 RESID 378 (S): HA 4.493 4.493 4.790 -0.297 RESID 378 (S): C 180.063 180.063 172.111 7.952 RESID 378 (S): CA 57.276 57.276 57.421 -0.145 RESID 378 (S): CB 64.612 64.612 65.875 -1.263 RESID 378 (S): H 8.519 8.519 8.647 -0.128 RESID 379 (V): N 120.162 120.162 122.899 -2.737 RESID 379 (V): HA 4.441 4.441 4.220 0.222 RESID 379 (V): C 178.192 178.192 174.929 3.263 RESID 379 (V): CA 61.369 61.369 61.004 0.365 RESID 379 (V): CB 33.944 33.944 34.460 -0.516 RESID 379 (V): H 8.277 8.277 8.343 -0.066 RESID 380 (R): N 126.538 126.538 125.124 1.414 RESID 380 (R): HA 4.430 4.430 4.513 -0.083 RESID 380 (R): C 177.524 177.524 174.633 2.891 RESID 380 (R): CA 54.744 54.744 55.266 -0.522 RESID 380 (R): CB 32.635 32.635 32.017 0.617 RESID 380 (R): H 8.727 8.727 8.444 0.283 RESID 381 (K): N 126.485 126.485 125.616 0.869 RESID 381 (K): HA 4.613 4.613 4.500 0.113 RESID 381 (K): C 178.050 178.050 175.604 2.446 RESID 381 (K): CA 56.325 56.325 55.208 1.117 RESID 381 (K): CB 33.149 33.149 34.772 -1.623 RESID 381 (K): H 8.636 8.636 8.547 0.089 RESID 382 (T): N 120.767 120.767 120.695 0.072 RESID 382 (T): HA 3.791 3.791 4.288 -0.497 RESID 382 (T): C 181.578 181.578 171.873 9.705 RESID 382 (T): CA 61.703 61.703 61.788 -0.085 RESID 382 (T): CB 70.771 70.771 70.648 0.123 RESID 382 (T): H 8.544 8.544 8.266 0.278 RESID 383 (A): N 126.390 126.390 129.144 -2.754 RESID 383 (A): HA 5.358 5.358 4.681 0.677 RESID 383 (A): C 178.931 178.931 175.606 3.325 RESID 383 (A): CA 50.669 50.669 50.647 0.022 RESID 383 (A): CB 24.682 24.682 21.820 2.862 RESID 383 (A): H 7.981 7.981 8.223 -0.242 RESID 384 (Y): N 116.182 116.182 120.600 -4.418 RESID 384 (Y): HA 5.920 5.920 4.893 1.027 RESID 384 (Y): C 177.384 177.384 176.610 0.774 RESID 384 (Y): CA 56.234 56.234 56.685 -0.451 RESID 384 (Y): CB 43.201 43.201 40.636 2.565 RESID 384 (Y): H 7.899 7.899 7.982 -0.083 RESID 385 (C): N 121.146 121.146 116.701 4.445 RESID 385 (C): HA 4.312 4.312 4.406 -0.094 RESID 385 (C): C 178.543 178.543 175.993 2.550 RESID 385 (C): CA 58.293 58.293 57.526 0.767 RESID 385 (C): CB 29.815 29.815 29.337 0.478 RESID 385 (C): H 9.855 9.855 8.838 1.017 RESID 386 (D): N 115.334 115.334 120.181 -4.847 RESID 386 (D): HA 3.946 3.946 4.577 -0.631 RESID 386 (D): C 175.510 175.510 176.386 -0.876 RESID 386 (D): CA 57.118 57.118 55.295 1.823 RESID 386 (D): CB 40.495 40.495 40.395 0.100 RESID 386 (D): H 7.657 7.657 8.620 -0.963 RESID 387 (V): N 119.872 119.872 118.402 1.470 RESID 387 (V): HA 3.579 3.579 4.171 -0.592 RESID 387 (V): C 176.437 176.437 175.378 1.059 RESID 387 (V): CA 64.272 64.272 61.030 3.242 RESID 387 (V): CB 31.798 31.798 32.068 -0.270 RESID 387 (V): H 7.601 7.601 7.150 0.451 RESID 388 (H): N 119.244 119.244 118.297 0.947 RESID 388 (H): HA 4.632 4.632 4.484 0.148 RESID 388 (H): C 180.644 180.644 176.827 3.817 RESID 388 (H): CA 56.212 56.212 59.004 -2.792 RESID 388 (H): CB 31.774 31.774 31.547 0.227 RESID 388 (H): H 7.385 7.385 7.564 -0.179 RESID 389 (T): N 117.899 117.899 114.666 3.233 RESID 389 (T): HA 3.733 3.733 4.318 -0.585 RESID 389 (T): C 181.155 181.155 174.147 7.008 RESID 389 (T): CA 61.844 61.844 65.143 -3.299 RESID 389 (T): CB 70.285 70.285 66.732 3.553 RESID 389 (T): H 7.133 7.133 8.381 -1.248 RESID 390 (P): HA 4.192 4.192 4.408 -0.216 RESID 390 (P): CA 61.509 61.509 64.981 -3.472 RESID 390 (P): CB 30.773 30.773 30.608 0.165 RESID 391 (P): HA 4.220 4.220 4.365 -0.145 RESID 391 (P): C 175.949 175.949 177.534 -1.585 RESID 391 (P): CA 63.032 63.032 63.044 -0.012 RESID 391 (P): CB 31.983 31.983 32.052 -0.069 RESID 392 (G): N 109.626 109.626 110.290 -0.664 RESID 392 (G): C 179.223 179.223 174.695 4.528 RESID 392 (G): CA 45.359 45.359 45.373 -0.014 RESID 392 (G): H 8.367 8.367 7.855 0.512 RESID 393 (S): N 115.675 115.675 115.948 -0.273 RESID 393 (S): HA 4.354 4.354 4.466 -0.112 RESID 393 (S): C 179.569 179.569 174.911 4.658 RESID 393 (S): CA 58.521 58.521 58.285 0.235 RESID 393 (S): CB 63.913 63.913 63.977 -0.064 RESID 393 (S): H 8.022 8.022 8.093 -0.071 N HA C CA CB H RESID 318 (I): 7.382 -0.410 4.606 0.009 0.135 0.283 RESID 319 (P): ----- 0.001 ----- -2.333 1.049 ----- RESID 320 (P): ----- -0.388 0.812 -0.287 -0.114 ----- RESID 321 (A): -1.028 -0.407 -1.513 1.217 -0.788 0.026 RESID 322 (R): -1.812 -0.305 0.925 0.700 -0.437 0.156 RESID 323 (W): -3.631 -0.449 1.429 1.971 -0.073 -0.749 RESID 324 (K): 1.516 -0.554 3.099 0.867 -0.926 -0.028 RESID 325 (L): 1.732 -0.367 0.315 -0.980 0.217 -0.505 RESID 326 (T): 5.402 -0.484 6.946 1.747 -1.040 0.118 RESID 327 (C): 2.713 -0.554 -1.211 -0.115 3.325 -0.655 RESID 328 (Y): 3.051 0.075 2.260 -0.715 -0.072 0.413 RESID 329 (L): 4.897 -0.707 -0.559 1.853 0.634 0.518 RESID 330 (C): 0.736 -0.096 4.860 0.954 -0.515 0.641 RESID 331 (K): -1.567 -0.464 2.178 0.814 -3.375 -0.598 RESID 332 (Q): -0.300 0.047 1.805 -1.059 2.369 -0.178 RESID 333 (K): 5.084 0.350 -0.766 -1.124 1.725 -0.035 RESID 334 (G): 1.606 ----- 6.705 0.442 ----- 0.365 RESID 335 (V): -0.326 -0.310 1.164 -0.742 0.769 -0.614 RESID 336 (G): 0.744 ----- 6.118 -1.463 ----- -0.471 RESID 337 (A): -2.644 -0.551 -0.790 1.521 -0.837 0.343 RESID 338 (S): -0.752 0.126 8.041 0.133 0.292 -0.020 RESID 339 (I): -2.520 -0.129 7.835 0.863 0.199 -0.334 RESID 340 (Q): -7.483 -0.417 4.067 -0.581 2.026 -0.601 RESID 341 (C): -2.428 -0.554 2.410 1.670 4.122 -0.743 RESID 342 (H): -1.083 -0.115 ----- -0.007 -1.009 0.011 RESID 343 (K): 7.842 0.037 0.714 -0.507 1.100 0.245 RESID 344 (A): 3.521 0.704 -2.431 0.092 -0.218 -0.129 RESID 345 (N): -1.986 -0.718 4.915 -1.255 -0.982 -0.122 RESID 346 (C): 2.894 ----- 3.240 ----- ----- -0.310 RESID 347 (Y): ----- -0.064 3.882 -2.484 1.730 -0.199 RESID 348 (T): 5.313 -0.897 8.724 2.498 -1.178 0.494 RESID 349 (A): -0.851 -0.256 0.884 -0.791 2.935 -0.230 RESID 350 (F): -6.768 0.856 4.053 -2.248 -1.343 -0.788 RESID 351 (H): -1.723 0.114 -0.908 0.993 1.698 0.995 RESID 352 (V): 2.505 -0.319 -2.607 0.750 0.417 0.660 RESID 353 (T): -3.916 -0.015 -0.983 -1.341 -0.725 -0.149 RESID 354 (C): 1.572 -0.570 -1.125 0.851 3.306 -1.848 RESID 355 (A): 0.390 -0.681 -5.398 0.130 1.059 0.472 RESID 356 (Q): -0.088 -0.007 -4.911 -0.034 -0.661 -0.065 RESID 357 (K): 1.877 -0.315 -2.723 1.002 -0.124 -0.361 RESID 358 (A): -1.726 -0.095 -2.328 -0.978 0.368 0.126 RESID 359 (G): -0.039 ----- 4.075 1.255 ----- -0.592 RESID 360 (L): 2.494 -0.849 0.486 2.634 -2.810 0.202 RESID 361 (Y): 3.447 -0.481 3.715 0.288 -0.283 0.628 RESID 362 (M): -0.303 0.294 4.762 0.586 0.036 -0.505 RESID 363 (K): -0.008 -0.210 3.556 -0.378 0.635 -0.238 RESID 364 (M): 1.868 0.085 3.350 -1.537 ----- -0.087 RESID 365 (E): -2.793 ----- ----- ----- ----- -0.808 RESID 366 (P): ----- 0.285 0.686 0.279 -0.423 ----- RESID 367 (V): 5.392 -0.412 4.295 0.902 -0.755 -0.480 RESID 368 (K): 1.541 -0.752 1.256 1.176 -1.546 -0.054 RESID 369 (E): 4.682 0.220 0.780 -1.598 1.708 -0.284 RESID 370 (L): 11.951 -0.217 -1.146 -1.347 -0.090 -0.048 RESID 371 (T): 3.300 0.041 2.325 -1.611 1.986 0.409 RESID 372 (G): -4.232 ----- 4.932 1.145 ----- 0.005 RESID 373 (G): -0.980 ----- 4.310 -0.657 ----- 0.120 RESID 374 (G): -1.193 ----- 6.517 0.040 ----- -0.250 RESID 375 (T): -2.208 -0.278 4.598 0.392 -0.849 0.341 RESID 376 (T): 0.608 0.381 6.698 -4.077 2.963 -0.585 RESID 377 (F): -3.660 0.131 3.201 -0.131 0.703 0.209 RESID 378 (S): -5.012 -0.297 7.952 -0.145 -1.263 -0.128 RESID 379 (V): -2.737 0.222 3.263 0.365 -0.516 -0.066 RESID 380 (R): 1.414 -0.083 2.891 -0.522 0.617 0.283 RESID 381 (K): 0.869 0.113 2.446 1.117 -1.623 0.089 RESID 382 (T): 0.072 -0.497 9.705 -0.085 0.123 0.278 RESID 383 (A): -2.754 0.677 3.325 0.022 2.862 -0.242 RESID 384 (Y): -4.418 1.027 0.774 -0.451 2.565 -0.083 RESID 385 (C): 4.445 -0.094 2.550 0.767 0.478 1.017 RESID 386 (D): -4.847 -0.631 -0.876 1.823 0.100 -0.963 RESID 387 (V): 1.470 -0.592 1.059 3.242 -0.270 0.451 RESID 388 (H): 0.947 0.148 3.817 -2.792 0.227 -0.179 RESID 389 (T): 3.233 -0.585 7.008 -3.299 3.553 -1.248 RESID 390 (P): ----- -0.216 ----- -3.472 0.165 ----- RESID 391 (P): ----- -0.145 -1.585 -0.012 -0.069 ----- RESID 392 (G): -0.664 ----- 4.528 -0.014 ----- 0.512 RESID 393 (S): -0.273 -0.112 4.658 0.235 -0.064 -0.071 DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 71 Average Difference: -0.411 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 82 Average Difference: 0.179 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 4.021 ppm Count: 73 Average Difference: -2.441 +/- 3.217 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 75 Average Difference: 0.047 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 67 Average Difference: -0.355 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 72 Average Difference: 0.089 +/- 0.495 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 121.861 -1.760 RESID 317 (N): HA 4.501 4.501 5.010 -0.509 RESID 317 (N): C 179.015 179.015 174.101 4.914 RESID 317 (N): CA 53.191 53.191 53.012 0.179 RESID 317 (N): CB 38.650 38.650 38.104 0.546 RESID 317 (N): H 8.415 8.415 8.508 -0.093 RESID 318 (I): N 122.869 122.869 120.141 2.728 RESID 318 (I): HA 4.250 4.250 4.744 -0.494 RESID 318 (I): C 179.506 179.506 174.288 5.218 RESID 318 (I): CA 58.332 58.332 58.186 0.146 RESID 318 (I): CB 38.713 38.713 39.945 -1.232 RESID 318 (I): H 7.924 7.924 7.752 0.172 RESID 319 (P): HA 4.359 4.359 4.440 -0.081 RESID 319 (P): CA 61.487 61.487 64.580 -3.093 RESID 319 (P): CB 30.960 30.960 30.020 0.940 RESID 320 (P): HA 3.968 3.968 4.471 -0.503 RESID 320 (P): C 176.730 176.730 175.583 1.147 RESID 320 (P): CA 62.874 62.874 62.854 0.020 RESID 320 (P): CB 31.948 31.948 29.753 2.195 RESID 321 (A): N 123.469 123.469 124.133 -0.664 RESID 321 (A): HA 3.952 3.952 4.446 -0.494 RESID 321 (A): C 175.208 175.208 176.034 -0.826 RESID 321 (A): CA 52.876 52.876 52.383 0.493 RESID 321 (A): CB 18.896 18.896 20.094 -1.198 RESID 321 (A): H 8.108 8.108 8.280 -0.172 RESID 322 (R): N 118.725 118.725 119.033 -0.308 RESID 322 (R): HA 3.943 3.943 4.464 -0.521 RESID 322 (R): C 176.870 176.870 175.844 1.026 RESID 322 (R): CA 56.737 56.737 55.716 1.021 RESID 322 (R): CB 30.230 30.230 31.038 -0.808 RESID 322 (R): H 8.077 8.077 8.022 0.055 RESID 323 (W): N 120.113 120.113 121.929 -1.816 RESID 323 (W): HA 4.471 4.471 4.964 -0.493 RESID 323 (W): C 177.322 177.322 176.291 1.031 RESID 323 (W): CA 57.143 57.143 55.388 1.755 RESID 323 (W): CB 29.192 29.192 28.069 1.123 RESID 323 (W): H 7.634 7.634 8.726 -1.093 RESID 324 (K): N 121.400 121.400 120.333 1.067 RESID 324 (K): HA 3.951 3.951 4.538 -0.587 RESID 324 (K): C 179.457 179.457 175.752 3.705 RESID 324 (K): CA 56.502 56.502 55.421 1.081 RESID 324 (K): CB 32.867 32.867 34.832 -1.965 RESID 324 (K): H 7.735 7.735 7.593 0.141 RESID 325 (L): N 121.064 121.064 120.777 0.287 RESID 325 (L): HA 4.141 4.141 4.077 0.064 RESID 325 (L): C 176.781 176.781 175.141 1.640 RESID 325 (L): CA 54.574 54.574 55.406 -0.832 RESID 325 (L): CB 42.252 42.252 42.071 0.181 RESID 325 (L): H 7.708 7.708 8.539 -0.831 RESID 326 (T): N 117.252 117.252 117.093 0.159 RESID 326 (T): HA 3.935 3.935 4.525 -0.590 RESID 326 (T): C 180.854 180.854 173.269 7.585 RESID 326 (T): CA 61.977 61.977 61.185 0.792 RESID 326 (T): CB 70.166 70.166 70.703 -0.537 RESID 326 (T): H 7.915 7.915 7.989 -0.074 RESID 327 (C): N 127.254 127.254 123.444 3.810 RESID 327 (C): HA 4.324 4.324 5.163 -0.839 RESID 327 (C): C 175.898 175.898 176.692 -0.794 RESID 327 (C): CA 57.928 57.928 56.574 1.354 RESID 327 (C): CB 31.298 31.298 28.318 2.980 RESID 327 (C): H 8.055 8.055 8.530 -0.475 RESID 328 (Y): N 129.752 129.752 125.019 4.733 RESID 328 (Y): HA 4.488 4.488 4.500 -0.012 RESID 328 (Y): C 178.625 178.625 175.914 2.711 RESID 328 (Y): CA 58.951 58.951 59.215 -0.264 RESID 328 (Y): CB 37.712 37.712 37.914 -0.202 RESID 328 (Y): H 9.082 9.082 8.025 1.057 RESID 329 (L): N 124.057 124.057 118.559 5.498 RESID 329 (L): HA 3.749 3.749 4.416 -0.667 RESID 329 (L): C 176.268 176.268 176.712 -0.444 RESID 329 (L): CA 56.514 56.514 54.804 1.710 RESID 329 (L): CB 42.975 42.975 42.040 0.935 RESID 329 (L): H 8.140 8.140 7.507 0.633 RESID 330 (C): N 117.734 117.734 116.655 1.079 RESID 330 (C): HA 4.741 4.741 4.682 0.059 RESID 330 (C): C 177.769 177.769 172.749 5.020 RESID 330 (C): CA 58.459 58.459 57.982 0.477 RESID 330 (C): CB 30.918 30.918 31.323 -0.405 RESID 330 (C): H 7.971 7.971 7.142 0.829 RESID 331 (K): N 118.437 118.437 119.340 -0.903 RESID 331 (K): HA 3.980 3.980 4.442 -0.462 RESID 331 (K): C 178.178 178.178 175.385 2.793 RESID 331 (K): CA 57.520 57.520 56.409 1.111 RESID 331 (K): CB 29.278 29.278 32.970 -3.692 RESID 331 (K): H 7.842 7.842 8.348 -0.505 RESID 332 (Q): N 118.445 118.445 119.411 -0.966 RESID 332 (Q): HA 4.574 4.574 4.469 0.105 RESID 332 (Q): C 177.619 177.619 174.650 2.969 RESID 332 (Q): CA 54.362 54.362 54.613 -0.251 RESID 332 (Q): CB 31.843 31.843 29.320 2.523 RESID 332 (Q): H 8.306 8.306 7.979 0.327 RESID 333 (K): N 122.851 122.851 124.779 -1.928 RESID 333 (K): HA 4.222 4.222 4.300 -0.078 RESID 333 (K): C 175.456 175.456 176.989 -1.533 RESID 333 (K): CA 57.729 57.729 56.492 1.237 RESID 333 (K): CB 32.925 32.925 32.137 0.788 RESID 333 (K): H 8.545 8.545 8.437 0.108 RESID 334 (G): N 107.216 107.216 112.222 -5.006 RESID 334 (G): C 180.017 180.017 173.235 6.782 RESID 334 (G): CA 45.559 45.559 44.730 0.829 RESID 334 (G): H 8.348 8.348 8.480 -0.132 RESID 335 (V): N 117.437 117.437 123.806 -6.369 RESID 335 (V): HA 4.133 4.133 4.081 0.052 RESID 335 (V): C 177.439 177.439 176.516 0.923 RESID 335 (V): CA 61.502 61.502 62.693 -1.191 RESID 335 (V): CB 33.563 33.563 32.639 0.924 RESID 335 (V): H 7.867 7.867 8.159 -0.292 RESID 336 (G): N 110.723 110.723 109.234 1.489 RESID 336 (G): C 180.088 180.088 173.782 6.306 RESID 336 (G): CA 44.344 44.344 46.119 -1.775 RESID 336 (G): H 8.186 8.186 8.526 -0.340 RESID 337 (A): N 122.643 122.643 126.145 -3.502 RESID 337 (A): HA 4.193 4.193 4.791 -0.598 RESID 337 (A): C 175.274 175.274 176.143 -0.869 RESID 337 (A): CA 52.904 52.904 51.104 1.800 RESID 337 (A): CB 19.677 19.677 19.322 0.355 RESID 337 (A): H 8.269 8.269 8.124 0.145 RESID 338 (S): N 117.644 117.644 119.338 -1.694 RESID 338 (S): HA 4.775 4.775 4.816 -0.041 RESID 338 (S): C 180.923 180.923 173.425 7.498 RESID 338 (S): CA 57.406 57.406 57.280 0.126 RESID 338 (S): CB 65.388 65.388 64.828 0.560 RESID 338 (S): H 8.415 8.415 8.518 -0.103 RESID 339 (I): N 121.240 121.240 124.078 -2.838 RESID 339 (I): HA 4.123 4.123 4.247 -0.124 RESID 339 (I): C 181.302 181.302 173.159 8.143 RESID 339 (I): CA 59.768 59.768 59.169 0.600 RESID 339 (I): CB 41.252 41.252 41.717 -0.465 RESID 339 (I): H 8.522 8.522 8.866 -0.344 RESID 340 (Q): N 120.384 120.384 126.928 -6.544 RESID 340 (Q): HA 4.335 4.335 4.942 -0.607 RESID 340 (Q): C 179.377 179.377 174.934 4.443 RESID 340 (Q): CA 53.739 53.739 54.281 -0.542 RESID 340 (Q): CB 32.179 32.179 31.343 0.836 RESID 340 (Q): H 7.720 7.720 8.250 -0.530 RESID 341 (C): N 125.463 125.463 127.156 -1.693 RESID 341 (C): HA 4.036 4.036 4.742 -0.706 RESID 341 (C): C 178.269 178.269 176.243 2.026 RESID 341 (C): CA 60.992 60.992 58.893 2.099 RESID 341 (C): CB 32.346 32.346 28.080 4.266 RESID 341 (C): H 8.292 8.292 8.816 -0.524 RESID 342 (H): N 126.611 126.611 127.181 -0.570 RESID 342 (H): HA 4.128 4.128 4.273 -0.145 RESID 342 (H): CA 57.556 57.556 57.148 0.408 RESID 342 (H): CB 29.945 29.945 31.111 -1.167 RESID 342 (H): H 8.722 8.722 8.415 0.307 RESID 343 (K): N 124.049 124.049 116.201 7.848 RESID 343 (K): HA 3.940 3.940 3.986 -0.046 RESID 343 (K): C 176.701 176.701 176.002 0.699 RESID 343 (K): CA 56.155 56.155 56.574 -0.419 RESID 343 (K): CB 33.033 33.033 32.484 0.549 RESID 343 (K): H 8.567 8.567 8.341 0.226 RESID 344 (A): N 130.751 130.751 128.414 2.337 RESID 344 (A): HA 3.733 3.733 3.319 0.414 RESID 344 (A): C 175.302 175.302 177.750 -2.448 RESID 344 (A): CA 53.917 53.917 53.894 0.023 RESID 344 (A): CB 18.206 18.206 18.431 -0.225 RESID 344 (A): H 8.363 8.363 8.502 -0.139 RESID 345 (N): N 114.094 114.094 115.987 -1.893 RESID 345 (N): HA 3.885 3.885 4.651 -0.766 RESID 345 (N): C 181.195 181.195 176.482 4.713 RESID 345 (N): CA 53.606 53.606 54.817 -1.211 RESID 345 (N): CB 37.443 37.443 38.744 -1.301 RESID 345 (N): H 8.292 8.292 8.518 -0.226 RESID 346 (C): N 121.417 121.417 118.710 2.707 RESID 346 (C): C 178.723 178.723 175.816 2.907 RESID 346 (C): H 7.283 7.283 7.814 -0.531 RESID 347 (Y): HA 4.212 4.212 4.302 -0.090 RESID 347 (Y): C 178.156 178.156 174.494 3.662 RESID 347 (Y): CA 56.478 56.478 59.196 -2.718 RESID 347 (Y): CB 37.446 37.446 35.817 1.629 RESID 347 (Y): H 7.923 7.923 8.222 -0.299 RESID 348 (T): N 122.674 122.674 116.647 6.027 RESID 348 (T): HA 3.806 3.806 4.738 -0.932 RESID 348 (T): C 182.343 182.343 173.290 9.053 RESID 348 (T): CA 64.932 64.932 61.891 3.041 RESID 348 (T): CB 68.772 68.772 70.850 -2.078 RESID 348 (T): H 8.421 8.421 7.823 0.598 RESID 349 (A): N 130.177 130.177 127.444 2.733 RESID 349 (A): HA 4.967 4.967 5.252 -0.285 RESID 349 (A): C 176.955 176.955 175.973 0.982 RESID 349 (A): CA 49.997 49.997 50.861 -0.864 RESID 349 (A): CB 23.467 23.467 21.693 1.774 RESID 349 (A): H 8.856 8.856 8.831 0.025 RESID 350 (F): N 113.053 113.053 119.170 -6.117 RESID 350 (F): HA 5.525 5.525 4.736 0.789 RESID 350 (F): C 177.894 177.894 173.228 4.666 RESID 350 (F): CA 53.625 53.625 56.143 -2.518 RESID 350 (F): CB 39.459 39.459 40.612 -1.153 RESID 350 (F): H 7.912 7.912 8.998 -1.086 RESID 351 (H): N 118.497 118.497 118.695 -0.198 RESID 351 (H): HA 4.892 4.892 5.003 -0.111 RESID 351 (H): C 176.371 176.371 176.914 -0.543 RESID 351 (H): CA 58.019 58.019 55.913 2.106 RESID 351 (H): CB 31.716 31.716 30.621 1.095 RESID 351 (H): H 9.335 9.335 8.470 0.865 RESID 352 (V): N 124.407 124.407 121.755 2.652 RESID 352 (V): HA 3.476 3.476 3.585 -0.109 RESID 352 (V): C 175.305 175.305 177.643 -2.338 RESID 352 (V): CA 67.359 67.359 66.857 0.502 RESID 352 (V): CB 31.627 31.627 31.749 -0.122 RESID 352 (V): H 8.654 8.654 8.343 0.311 RESID 353 (T): N 111.166 111.166 114.871 -3.705 RESID 353 (T): HA 3.997 3.997 4.006 -0.009 RESID 353 (T): C 175.010 175.010 175.937 -0.927 RESID 353 (T): CA 65.008 65.008 65.726 -0.718 RESID 353 (T): CB 67.830 67.830 68.329 -0.499 RESID 353 (T): H 8.370 8.370 8.388 -0.018 RESID 354 (C): N 120.975 120.975 119.421 1.554 RESID 354 (C): HA 3.762 3.762 4.329 -0.567 RESID 354 (C): C 175.912 175.912 177.019 -1.107 RESID 354 (C): CA 63.372 63.372 62.439 0.933 RESID 354 (C): CB 29.076 29.076 25.733 3.343 RESID 354 (C): H 6.668 6.668 8.463 -1.795 RESID 355 (A): N 123.247 123.247 123.327 -0.080 RESID 355 (A): HA 3.511 3.511 4.126 -0.615 RESID 355 (A): C 174.031 174.031 179.596 -5.565 RESID 355 (A): CA 55.045 55.045 55.307 -0.262 RESID 355 (A): CB 19.962 19.962 18.720 1.242 RESID 355 (A): H 8.481 8.481 7.955 0.526 RESID 356 (Q): N 118.150 118.150 117.510 0.640 RESID 356 (Q): HA 4.003 4.003 4.038 -0.035 RESID 356 (Q): C 173.755 173.755 178.544 -4.789 RESID 356 (Q): CA 58.728 58.728 58.416 0.312 RESID 356 (Q): CB 28.196 28.196 28.805 -0.609 RESID 356 (Q): H 8.055 8.055 7.860 0.195 RESID 357 (K): N 120.248 120.248 118.344 1.904 RESID 357 (K): HA 3.866 3.866 4.257 -0.391 RESID 357 (K): C 175.624 175.624 178.069 -2.445 RESID 357 (K): CA 58.989 58.989 57.239 1.750 RESID 357 (K): CB 32.377 32.377 32.397 -0.020 RESID 357 (K): H 7.628 7.628 7.846 -0.218 RESID 358 (A): N 118.343 118.343 119.775 -1.432 RESID 358 (A): HA 4.138 4.138 4.319 -0.181 RESID 358 (A): C 176.132 176.132 178.506 -2.374 RESID 358 (A): CA 52.263 52.263 53.129 -0.866 RESID 358 (A): CB 19.690 19.690 19.504 0.186 RESID 358 (A): H 7.558 7.558 7.675 -0.117 RESID 359 (G): N 107.058 107.058 106.723 0.335 RESID 359 (G): C 178.221 178.221 174.513 3.708 RESID 359 (G): CA 46.323 46.323 45.007 1.316 RESID 359 (G): H 7.481 7.481 8.193 -0.712 RESID 360 (L): N 118.335 118.335 116.147 2.188 RESID 360 (L): HA 4.002 4.002 4.658 -0.656 RESID 360 (L): C 176.917 176.917 176.538 0.379 RESID 360 (L): CA 54.926 54.926 53.918 1.008 RESID 360 (L): CB 39.949 39.949 42.574 -2.624 RESID 360 (L): H 7.502 7.502 7.317 0.185 RESID 361 (Y): N 124.191 124.191 121.016 3.175 RESID 361 (Y): HA 4.024 4.024 4.461 -0.437 RESID 361 (Y): C 178.584 178.584 175.036 3.548 RESID 361 (Y): CA 59.385 59.385 59.677 -0.292 RESID 361 (Y): CB 39.068 39.068 39.693 -0.625 RESID 361 (Y): H 9.307 9.307 8.557 0.750 RESID 362 (M): N 127.473 127.473 127.402 0.071 RESID 362 (M): HA 4.953 4.953 4.581 0.372 RESID 362 (M): C 179.342 179.342 174.244 5.098 RESID 362 (M): CA 54.918 54.918 53.864 1.054 RESID 362 (M): CB 35.857 35.857 35.059 0.798 RESID 362 (M): H 7.575 7.575 7.692 -0.117 RESID 363 (K): N 124.429 124.429 125.487 -1.058 RESID 363 (K): HA 4.339 4.339 4.356 -0.017 RESID 363 (K): C 178.541 178.541 175.194 3.347 RESID 363 (K): CA 54.939 54.939 55.293 -0.354 RESID 363 (K): CB 35.977 35.977 34.634 1.343 RESID 363 (K): H 8.575 8.575 8.200 0.375 RESID 364 (M): N 123.350 123.350 121.137 2.213 RESID 364 (M): HA 4.801 4.801 4.698 0.103 RESID 364 (M): C 178.016 178.016 175.460 2.556 RESID 364 (M): CA 54.111 54.111 54.663 -0.552 RESID 364 (M): H 8.484 8.484 8.463 0.021 RESID 365 (E): N 121.319 121.319 119.432 1.887 RESID 365 (E): H 8.193 8.193 8.612 -0.419 RESID 366 (P): HA 4.665 4.665 4.445 0.220 RESID 366 (P): C 176.742 176.742 176.370 0.372 RESID 366 (P): CA 62.524 62.524 62.253 0.271 RESID 366 (P): CB 32.125 32.125 32.355 -0.230 RESID 367 (V): N 122.754 122.754 118.342 4.412 RESID 367 (V): HA 4.105 4.105 4.362 -0.257 RESID 367 (V): C 178.435 178.435 174.376 4.059 RESID 367 (V): CA 61.529 61.529 60.819 0.710 RESID 367 (V): CB 34.057 34.057 32.981 1.076 RESID 367 (V): H 8.509 8.509 8.592 -0.083 RESID 368 (K): N 126.381 126.381 126.975 -0.594 RESID 368 (K): HA 4.180 4.180 4.183 -0.003 RESID 368 (K): C 177.499 177.499 176.650 0.849 RESID 368 (K): CA 56.047 56.047 55.744 0.303 RESID 368 (K): CB 33.313 33.313 33.217 0.096 RESID 368 (K): H 8.379 8.379 8.210 0.169 RESID 369 (E): N 123.927 123.927 118.370 5.557 RESID 369 (E): HA 4.246 4.246 4.100 0.146 RESID 369 (E): C 177.861 177.861 176.383 1.478 RESID 369 (E): CA 55.596 55.596 56.979 -1.383 RESID 369 (E): CB 31.289 31.289 30.285 1.004 RESID 369 (E): H 8.355 8.355 8.402 -0.047 RESID 370 (L): N 124.406 124.406 120.189 4.217 RESID 370 (L): HA 4.356 4.356 4.561 -0.205 RESID 370 (L): C 176.026 176.026 177.246 -1.220 RESID 370 (L): CA 55.223 55.223 57.146 -1.923 RESID 370 (L): CB 42.061 42.061 42.724 -0.663 RESID 370 (L): H 8.419 8.419 8.526 -0.107 RESID 371 (T): N 114.722 114.722 109.932 4.790 RESID 371 (T): HA 4.306 4.306 4.335 -0.029 RESID 371 (T): C 178.158 178.158 174.599 3.559 RESID 371 (T): CA 61.196 61.196 62.330 -1.134 RESID 371 (T): CB 70.416 70.416 70.673 -0.257 RESID 371 (T): H 7.966 7.966 7.589 0.377 RESID 372 (G): N 111.711 111.711 110.771 0.940 RESID 372 (G): C 178.512 178.512 173.838 4.674 RESID 372 (G): CA 46.227 46.227 45.369 0.858 RESID 372 (G): H 8.565 8.565 8.126 0.439 RESID 373 (G): N 108.771 108.771 109.400 -0.629 RESID 373 (G): C 178.999 178.999 175.926 3.073 RESID 373 (G): CA 45.287 45.287 45.990 -0.704 RESID 373 (G): H 8.227 8.227 8.093 0.134 RESID 374 (G): N 108.901 108.901 109.542 -0.641 RESID 374 (G): C 179.721 179.721 174.104 5.617 RESID 374 (G): CA 44.987 44.987 46.038 -1.051 RESID 374 (G): H 7.876 7.876 8.391 -0.515 RESID 375 (T): N 114.505 114.505 113.959 0.546 RESID 375 (T): HA 4.450 4.450 4.203 0.247 RESID 375 (T): C 178.997 178.997 172.864 6.133 RESID 375 (T): CA 61.900 61.900 62.922 -1.022 RESID 375 (T): CB 70.047 70.047 69.294 0.753 RESID 375 (T): H 8.112 8.112 7.836 0.276 RESID 376 (T): N 118.054 118.054 115.507 2.547 RESID 376 (T): HA 4.302 4.302 4.544 -0.242 RESID 376 (T): C 180.403 180.403 173.080 7.323 RESID 376 (T): CA 61.114 61.114 61.092 0.022 RESID 376 (T): CB 70.422 70.422 70.938 -0.516 RESID 376 (T): H 8.259 8.259 7.922 0.337 RESID 377 (F): N 122.009 122.009 127.535 -5.526 RESID 377 (F): HA 4.910 4.910 4.620 0.290 RESID 377 (F): C 177.972 177.972 175.242 2.730 RESID 377 (F): CA 57.227 57.227 58.564 -1.337 RESID 377 (F): CB 40.873 40.873 39.961 0.912 RESID 377 (F): H 8.351 8.351 8.714 -0.363 RESID 378 (S): N 117.853 117.853 121.692 -3.839 RESID 378 (S): HA 4.493 4.493 4.777 -0.284 RESID 378 (S): C 180.063 180.063 172.121 7.942 RESID 378 (S): CA 57.276 57.276 58.418 -1.142 RESID 378 (S): CB 64.612 64.612 65.778 -1.165 RESID 378 (S): H 8.519 8.519 8.056 0.463 RESID 379 (V): N 120.162 120.162 121.080 -0.918 RESID 379 (V): HA 4.441 4.441 4.331 0.110 RESID 379 (V): C 178.192 178.192 174.828 3.364 RESID 379 (V): CA 61.369 61.369 61.587 -0.218 RESID 379 (V): CB 33.944 33.944 35.029 -1.085 RESID 379 (V): H 8.277 8.277 8.358 -0.081 RESID 380 (R): N 126.538 126.538 125.382 1.156 RESID 380 (R): HA 4.430 4.430 4.658 -0.228 RESID 380 (R): C 177.524 177.524 174.502 3.022 RESID 380 (R): CA 54.744 54.744 54.969 -0.225 RESID 380 (R): CB 32.635 32.635 31.979 0.656 RESID 380 (R): H 8.727 8.727 8.142 0.585 RESID 381 (K): N 126.485 126.485 123.872 2.613 RESID 381 (K): HA 4.613 4.613 4.538 0.075 RESID 381 (K): C 178.050 178.050 175.836 2.214 RESID 381 (K): CA 56.325 56.325 55.281 1.044 RESID 381 (K): CB 33.149 33.149 34.905 -1.756 RESID 381 (K): H 8.636 8.636 8.334 0.302 RESID 382 (T): N 120.767 120.767 119.939 0.828 RESID 382 (T): HA 3.791 3.791 4.247 -0.456 RESID 382 (T): C 181.578 181.578 172.579 8.999 RESID 382 (T): CA 61.703 61.703 61.858 -0.155 RESID 382 (T): CB 70.771 70.771 69.153 1.618 RESID 382 (T): H 8.544 8.544 8.385 0.159 RESID 383 (A): N 126.390 126.390 129.122 -2.732 RESID 383 (A): HA 5.358 5.358 4.694 0.664 RESID 383 (A): C 178.931 178.931 175.812 3.119 RESID 383 (A): CA 50.669 50.669 50.941 -0.272 RESID 383 (A): CB 24.682 24.682 20.613 4.069 RESID 383 (A): H 7.981 7.981 8.136 -0.155 RESID 384 (Y): N 116.182 116.182 123.380 -7.198 RESID 384 (Y): HA 5.920 5.920 4.693 1.227 RESID 384 (Y): C 177.384 177.384 176.657 0.727 RESID 384 (Y): CA 56.234 56.234 57.655 -1.421 RESID 384 (Y): CB 43.201 43.201 40.031 3.170 RESID 384 (Y): H 7.899 7.899 8.088 -0.189 RESID 385 (C): N 121.146 121.146 118.881 2.265 RESID 385 (C): HA 4.312 4.312 4.074 0.238 RESID 385 (C): C 178.543 178.543 176.699 1.844 RESID 385 (C): CA 58.293 58.293 57.879 0.414 RESID 385 (C): CB 29.815 29.815 29.194 0.621 RESID 385 (C): H 9.855 9.855 8.409 1.446 RESID 386 (D): N 115.334 115.334 121.043 -5.709 RESID 386 (D): HA 3.946 3.946 4.363 -0.417 RESID 386 (D): C 175.510 175.510 177.388 -1.878 RESID 386 (D): CA 57.118 57.118 56.395 0.723 RESID 386 (D): CB 40.495 40.495 40.451 0.044 RESID 386 (D): H 7.657 7.657 8.410 -0.753 RESID 387 (V): N 119.872 119.872 117.105 2.767 RESID 387 (V): HA 3.579 3.579 4.024 -0.445 RESID 387 (V): C 176.437 176.437 175.595 0.842 RESID 387 (V): CA 64.272 64.272 62.199 2.073 RESID 387 (V): CB 31.798 31.798 31.446 0.352 RESID 387 (V): H 7.601 7.601 7.469 0.132 RESID 388 (H): N 119.244 119.244 117.582 1.662 RESID 388 (H): HA 4.632 4.632 4.617 0.015 RESID 388 (H): C 180.644 180.644 176.123 4.521 RESID 388 (H): CA 56.212 56.212 57.753 -1.541 RESID 388 (H): CB 31.774 31.774 31.692 0.082 RESID 388 (H): H 7.385 7.385 7.702 -0.317 RESID 389 (T): N 117.899 117.899 114.767 3.132 RESID 389 (T): HA 3.733 3.733 4.474 -0.741 RESID 389 (T): C 181.155 181.155 173.931 7.224 RESID 389 (T): CA 61.844 61.844 64.016 -2.172 RESID 389 (T): CB 70.285 70.285 68.687 1.598 RESID 389 (T): H 7.133 7.133 7.658 -0.525 RESID 390 (P): HA 4.192 4.192 4.429 -0.237 RESID 390 (P): CA 61.509 61.509 63.787 -2.278 RESID 390 (P): CB 30.773 30.773 30.371 0.402 RESID 391 (P): HA 4.220 4.220 4.431 -0.211 RESID 391 (P): C 175.949 175.949 176.732 -0.783 RESID 391 (P): CA 63.032 63.032 62.873 0.159 RESID 391 (P): CB 31.983 31.983 31.690 0.293 RESID 392 (G): N 109.626 109.626 111.369 -1.743 RESID 392 (G): C 179.223 179.223 174.941 4.282 RESID 392 (G): CA 45.359 45.359 45.261 0.098 RESID 392 (G): H 8.367 8.367 8.477 -0.110 RESID 393 (S): N 115.675 115.675 115.344 0.331 RESID 393 (S): HA 4.354 4.354 4.667 -0.313 RESID 393 (S): C 179.569 179.569 174.783 4.786 RESID 393 (S): CA 58.521 58.521 58.146 0.375 RESID 393 (S): CB 63.913 63.913 63.473 0.440 RESID 393 (S): H 8.022 8.022 7.872 0.150 N HA C CA CB H RESID 318 (I): 2.728 -0.494 5.218 0.146 -1.232 0.172 RESID 319 (P): ----- -0.081 ----- -3.093 0.940 ----- RESID 320 (P): ----- -0.503 1.147 0.020 2.195 ----- RESID 321 (A): -0.664 -0.494 -0.826 0.493 -1.198 -0.172 RESID 322 (R): -0.308 -0.521 1.026 1.021 -0.808 0.055 RESID 323 (W): -1.816 -0.493 1.031 1.755 1.123 -1.093 RESID 324 (K): 1.067 -0.587 3.705 1.081 -1.965 0.141 RESID 325 (L): 0.287 0.064 1.640 -0.832 0.181 -0.831 RESID 326 (T): 0.159 -0.590 7.585 0.792 -0.537 -0.074 RESID 327 (C): 3.810 -0.839 -0.794 1.354 2.980 -0.475 RESID 328 (Y): 4.733 -0.012 2.711 -0.264 -0.202 1.057 RESID 329 (L): 5.498 -0.667 -0.444 1.710 0.935 0.633 RESID 330 (C): 1.079 0.059 5.020 0.477 -0.405 0.829 RESID 331 (K): -0.903 -0.462 2.793 1.111 -3.692 -0.505 RESID 332 (Q): -0.966 0.105 2.969 -0.251 2.523 0.327 RESID 333 (K): -1.928 -0.078 -1.533 1.237 0.788 0.108 RESID 334 (G): -5.006 ----- 6.782 0.829 ----- -0.132 RESID 335 (V): -6.369 0.052 0.923 -1.191 0.924 -0.292 RESID 336 (G): 1.489 ----- 6.306 -1.775 ----- -0.340 RESID 337 (A): -3.502 -0.598 -0.869 1.800 0.355 0.145 RESID 338 (S): -1.694 -0.041 7.498 0.126 0.560 -0.103 RESID 339 (I): -2.838 -0.124 8.143 0.600 -0.465 -0.344 RESID 340 (Q): -6.544 -0.607 4.443 -0.542 0.836 -0.530 RESID 341 (C): -1.693 -0.706 2.026 2.099 4.266 -0.524 RESID 342 (H): -0.570 -0.145 ----- 0.408 -1.167 0.307 RESID 343 (K): 7.848 -0.046 0.699 -0.419 0.549 0.226 RESID 344 (A): 2.337 0.414 -2.448 0.023 -0.225 -0.139 RESID 345 (N): -1.893 -0.766 4.713 -1.211 -1.301 -0.226 RESID 346 (C): 2.707 ----- 2.907 ----- ----- -0.531 RESID 347 (Y): ----- -0.090 3.662 -2.718 1.629 -0.299 RESID 348 (T): 6.027 -0.932 9.053 3.041 -2.078 0.598 RESID 349 (A): 2.733 -0.285 0.982 -0.864 1.774 0.025 RESID 350 (F): -6.117 0.789 4.666 -2.518 -1.153 -1.086 RESID 351 (H): -0.198 -0.111 -0.543 2.106 1.095 0.865 RESID 352 (V): 2.652 -0.109 -2.338 0.502 -0.122 0.311 RESID 353 (T): -3.705 -0.009 -0.927 -0.718 -0.499 -0.018 RESID 354 (C): 1.554 -0.567 -1.107 0.933 3.343 -1.795 RESID 355 (A): -0.080 -0.615 -5.565 -0.262 1.242 0.526 RESID 356 (Q): 0.640 -0.035 -4.789 0.312 -0.609 0.195 RESID 357 (K): 1.904 -0.391 -2.445 1.750 -0.020 -0.218 RESID 358 (A): -1.432 -0.181 -2.374 -0.866 0.186 -0.117 RESID 359 (G): 0.335 ----- 3.708 1.316 ----- -0.712 RESID 360 (L): 2.188 -0.656 0.379 1.008 -2.624 0.185 RESID 361 (Y): 3.175 -0.437 3.548 -0.292 -0.625 0.750 RESID 362 (M): 0.071 0.372 5.098 1.054 0.798 -0.117 RESID 363 (K): -1.058 -0.017 3.347 -0.354 1.343 0.375 RESID 364 (M): 2.213 0.103 2.556 -0.552 ----- 0.021 RESID 365 (E): 1.887 ----- ----- ----- ----- -0.419 RESID 366 (P): ----- 0.220 0.372 0.271 -0.230 ----- RESID 367 (V): 4.412 -0.257 4.059 0.710 1.076 -0.083 RESID 368 (K): -0.594 -0.003 0.849 0.303 0.096 0.169 RESID 369 (E): 5.557 0.146 1.478 -1.383 1.004 -0.047 RESID 370 (L): 4.217 -0.205 -1.220 -1.923 -0.663 -0.107 RESID 371 (T): 4.790 -0.029 3.559 -1.134 -0.257 0.377 RESID 372 (G): 0.940 ----- 4.674 0.858 ----- 0.439 RESID 373 (G): -0.629 ----- 3.073 -0.704 ----- 0.134 RESID 374 (G): -0.641 ----- 5.617 -1.051 ----- -0.515 RESID 375 (T): 0.546 0.247 6.133 -1.022 0.753 0.276 RESID 376 (T): 2.547 -0.242 7.323 0.022 -0.516 0.337 RESID 377 (F): -5.526 0.290 2.730 -1.337 0.912 -0.363 RESID 378 (S): -3.839 -0.284 7.942 -1.142 -1.165 0.463 RESID 379 (V): -0.918 0.110 3.364 -0.218 -1.085 -0.081 RESID 380 (R): 1.156 -0.228 3.022 -0.225 0.656 0.585 RESID 381 (K): 2.613 0.075 2.214 1.044 -1.756 0.302 RESID 382 (T): 0.828 -0.456 8.999 -0.155 1.618 0.159 RESID 383 (A): -2.732 0.664 3.119 -0.272 4.069 -0.155 RESID 384 (Y): -7.198 1.227 0.727 -1.421 3.170 -0.189 RESID 385 (C): 2.265 0.238 1.844 0.414 0.621 1.446 RESID 386 (D): -5.709 -0.417 -1.878 0.723 0.044 -0.753 RESID 387 (V): 2.767 -0.445 0.842 2.073 0.352 0.132 RESID 388 (H): 1.662 0.015 4.521 -1.541 0.082 -0.317 RESID 389 (T): 3.132 -0.741 7.224 -2.172 1.598 -0.525 RESID 390 (P): ----- -0.237 ----- -2.278 0.402 ----- RESID 391 (P): ----- -0.211 -0.783 0.159 0.293 ----- RESID 392 (G): -1.743 ----- 4.282 0.098 ----- -0.110 RESID 393 (S): 0.331 -0.313 4.786 0.375 0.440 0.150 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 71 Average Difference: -0.230 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 82 Average Difference: 0.166 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 4.074 ppm Count: 73 Average Difference: -2.508 +/- 3.232 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 75 Average Difference: 0.005 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 67 Average Difference: -0.324 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 72 Average Difference: 0.022 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 118.929 1.172 RESID 317 (N): HA 4.501 4.501 4.978 -0.477 RESID 317 (N): C 179.015 179.015 173.519 5.496 RESID 317 (N): CA 53.191 53.191 53.270 -0.079 RESID 317 (N): CB 38.650 38.650 40.204 -1.554 RESID 317 (N): H 8.415 8.415 8.292 0.123 RESID 318 (I): N 122.869 122.869 119.409 3.460 RESID 318 (I): HA 4.250 4.250 4.565 -0.315 RESID 318 (I): C 179.506 179.506 173.713 5.793 RESID 318 (I): CA 58.332 58.332 58.375 -0.043 RESID 318 (I): CB 38.713 38.713 36.979 1.734 RESID 318 (I): H 7.924 7.924 7.793 0.131 RESID 319 (P): HA 4.359 4.359 4.490 -0.131 RESID 319 (P): CA 61.487 61.487 62.473 -0.986 RESID 319 (P): CB 30.960 30.960 31.430 -0.471 RESID 320 (P): HA 3.968 3.968 4.483 -0.515 RESID 320 (P): C 176.730 176.730 176.353 0.377 RESID 320 (P): CA 62.874 62.874 63.016 -0.142 RESID 320 (P): CB 31.948 31.948 32.396 -0.448 RESID 321 (A): N 123.469 123.469 125.691 -2.222 RESID 321 (A): HA 3.952 3.952 4.596 -0.644 RESID 321 (A): C 175.208 175.208 177.707 -2.499 RESID 321 (A): CA 52.876 52.876 52.782 0.094 RESID 321 (A): CB 18.896 18.896 20.111 -1.215 RESID 321 (A): H 8.108 8.108 8.187 -0.079 RESID 322 (R): N 118.725 118.725 123.825 -5.100 RESID 322 (R): HA 3.943 3.943 4.449 -0.506 RESID 322 (R): C 176.870 176.870 175.712 1.158 RESID 322 (R): CA 56.737 56.737 56.180 0.557 RESID 322 (R): CB 30.230 30.230 29.487 0.743 RESID 322 (R): H 8.077 8.077 8.540 -0.463 RESID 323 (W): N 120.113 120.113 121.346 -1.233 RESID 323 (W): HA 4.471 4.471 4.954 -0.483 RESID 323 (W): C 177.322 177.322 174.686 2.636 RESID 323 (W): CA 57.143 57.143 54.558 2.585 RESID 323 (W): CB 29.192 29.192 28.943 0.249 RESID 323 (W): H 7.634 7.634 7.727 -0.093 RESID 324 (K): N 121.400 121.400 122.219 -0.819 RESID 324 (K): HA 3.951 3.951 4.191 -0.240 RESID 324 (K): C 179.457 179.457 175.415 4.042 RESID 324 (K): CA 56.502 56.502 55.472 1.030 RESID 324 (K): CB 32.867 32.867 33.252 -0.385 RESID 324 (K): H 7.735 7.735 7.838 -0.103 RESID 325 (L): N 121.064 121.064 128.822 -7.758 RESID 325 (L): HA 4.141 4.141 4.566 -0.425 RESID 325 (L): C 176.781 176.781 175.893 0.888 RESID 325 (L): CA 54.574 54.574 53.824 0.750 RESID 325 (L): CB 42.252 42.252 42.011 0.241 RESID 325 (L): H 7.708 7.708 8.567 -0.859 RESID 326 (T): N 117.252 117.252 119.532 -2.280 RESID 326 (T): HA 3.935 3.935 4.390 -0.455 RESID 326 (T): C 180.854 180.854 173.178 7.676 RESID 326 (T): CA 61.977 61.977 61.507 0.470 RESID 326 (T): CB 70.166 70.166 69.757 0.409 RESID 326 (T): H 7.915 7.915 8.143 -0.228 RESID 327 (C): N 127.254 127.254 124.511 2.743 RESID 327 (C): HA 4.324 4.324 5.119 -0.795 RESID 327 (C): C 175.898 175.898 176.090 -0.192 RESID 327 (C): CA 57.928 57.928 57.372 0.556 RESID 327 (C): CB 31.298 31.298 28.652 2.646 RESID 327 (C): H 8.055 8.055 8.622 -0.567 RESID 328 (Y): N 129.752 129.752 122.134 7.618 RESID 328 (Y): HA 4.488 4.488 4.632 -0.144 RESID 328 (Y): C 178.625 178.625 176.497 2.128 RESID 328 (Y): CA 58.951 58.951 58.825 0.126 RESID 328 (Y): CB 37.712 37.712 38.173 -0.461 RESID 328 (Y): H 9.082 9.082 8.147 0.935 RESID 329 (L): N 124.057 124.057 119.226 4.831 RESID 329 (L): HA 3.749 3.749 4.329 -0.580 RESID 329 (L): C 176.268 176.268 176.739 -0.471 RESID 329 (L): CA 56.514 56.514 54.987 1.527 RESID 329 (L): CB 42.975 42.975 42.248 0.727 RESID 329 (L): H 8.140 8.140 7.512 0.628 RESID 330 (C): N 117.734 117.734 116.628 1.106 RESID 330 (C): HA 4.741 4.741 4.761 -0.020 RESID 330 (C): C 177.769 177.769 173.040 4.729 RESID 330 (C): CA 58.459 58.459 57.321 1.138 RESID 330 (C): CB 30.918 30.918 31.577 -0.659 RESID 330 (C): H 7.971 7.971 7.373 0.598 RESID 331 (K): N 118.437 118.437 119.962 -1.525 RESID 331 (K): HA 3.980 3.980 4.430 -0.450 RESID 331 (K): C 178.178 178.178 175.103 3.075 RESID 331 (K): CA 57.520 57.520 56.392 1.128 RESID 331 (K): CB 29.278 29.278 32.584 -3.306 RESID 331 (K): H 7.842 7.842 8.334 -0.492 RESID 332 (Q): N 118.445 118.445 120.325 -1.880 RESID 332 (Q): HA 4.574 4.574 4.533 0.041 RESID 332 (Q): C 177.619 177.619 174.287 3.332 RESID 332 (Q): CA 54.362 54.362 55.002 -0.640 RESID 332 (Q): CB 31.843 31.843 30.420 1.423 RESID 332 (Q): H 8.306 8.306 8.114 0.192 RESID 333 (K): N 122.851 122.851 123.559 -0.708 RESID 333 (K): HA 4.222 4.222 4.403 -0.181 RESID 333 (K): C 175.456 175.456 177.059 -1.603 RESID 333 (K): CA 57.729 57.729 56.481 1.248 RESID 333 (K): CB 32.925 32.925 32.079 0.846 RESID 333 (K): H 8.545 8.545 8.282 0.263 RESID 334 (G): N 107.216 107.216 113.613 -6.397 RESID 334 (G): C 180.017 180.017 174.135 5.882 RESID 334 (G): CA 45.559 45.559 45.294 0.265 RESID 334 (G): H 8.348 8.348 8.401 -0.053 RESID 335 (V): N 117.437 117.437 119.897 -2.460 RESID 335 (V): HA 4.133 4.133 4.362 -0.229 RESID 335 (V): C 177.439 177.439 176.186 1.253 RESID 335 (V): CA 61.502 61.502 62.873 -1.371 RESID 335 (V): CB 33.563 33.563 32.012 1.551 RESID 335 (V): H 7.867 7.867 8.287 -0.420 RESID 336 (G): N 110.723 110.723 110.584 0.139 RESID 336 (G): C 180.088 180.088 173.727 6.361 RESID 336 (G): CA 44.344 44.344 45.833 -1.489 RESID 336 (G): H 8.186 8.186 8.593 -0.407 RESID 337 (A): N 122.643 122.643 122.832 -0.189 RESID 337 (A): HA 4.193 4.193 4.609 -0.416 RESID 337 (A): C 175.274 175.274 175.215 0.059 RESID 337 (A): CA 52.904 52.904 52.077 0.827 RESID 337 (A): CB 19.677 19.677 19.905 -0.228 RESID 337 (A): H 8.269 8.269 7.843 0.426 RESID 338 (S): N 117.644 117.644 118.115 -0.471 RESID 338 (S): HA 4.775 4.775 5.034 -0.259 RESID 338 (S): C 180.923 180.923 172.877 8.046 RESID 338 (S): CA 57.406 57.406 57.313 0.093 RESID 338 (S): CB 65.388 65.388 65.817 -0.429 RESID 338 (S): H 8.415 8.415 8.340 0.075 RESID 339 (I): N 121.240 121.240 122.480 -1.240 RESID 339 (I): HA 4.123 4.123 4.201 -0.078 RESID 339 (I): C 181.302 181.302 173.680 7.622 RESID 339 (I): CA 59.768 59.768 59.252 0.516 RESID 339 (I): CB 41.252 41.252 40.960 0.292 RESID 339 (I): H 8.522 8.522 8.570 -0.048 RESID 340 (Q): N 120.384 120.384 127.399 -7.015 RESID 340 (Q): HA 4.335 4.335 4.673 -0.338 RESID 340 (Q): C 179.377 179.377 175.137 4.240 RESID 340 (Q): CA 53.739 53.739 54.528 -0.789 RESID 340 (Q): CB 32.179 32.179 30.433 1.746 RESID 340 (Q): H 7.720 7.720 8.255 -0.535 RESID 341 (C): N 125.463 125.463 127.296 -1.833 RESID 341 (C): HA 4.036 4.036 4.673 -0.637 RESID 341 (C): C 178.269 178.269 176.246 2.023 RESID 341 (C): CA 60.992 60.992 59.702 1.290 RESID 341 (C): CB 32.346 32.346 27.521 4.825 RESID 341 (C): H 8.292 8.292 8.766 -0.474 RESID 342 (H): N 126.611 126.611 129.743 -3.132 RESID 342 (H): HA 4.128 4.128 4.315 -0.187 RESID 342 (H): CA 57.556 57.556 58.212 -0.656 RESID 342 (H): CB 29.945 29.945 30.890 -0.945 RESID 342 (H): H 8.722 8.722 8.802 -0.080 RESID 343 (K): N 124.049 124.049 116.257 7.792 RESID 343 (K): HA 3.940 3.940 3.943 -0.003 RESID 343 (K): C 176.701 176.701 176.229 0.472 RESID 343 (K): CA 56.155 56.155 56.471 -0.316 RESID 343 (K): CB 33.033 33.033 32.441 0.592 RESID 343 (K): H 8.567 8.567 8.130 0.437 RESID 344 (A): N 130.751 130.751 128.878 1.873 RESID 344 (A): HA 3.733 3.733 3.619 0.114 RESID 344 (A): C 175.302 175.302 177.816 -2.514 RESID 344 (A): CA 53.917 53.917 54.026 -0.109 RESID 344 (A): CB 18.206 18.206 18.522 -0.316 RESID 344 (A): H 8.363 8.363 8.561 -0.198 RESID 345 (N): N 114.094 114.094 116.758 -2.664 RESID 345 (N): HA 3.885 3.885 4.587 -0.702 RESID 345 (N): C 181.195 181.195 176.452 4.743 RESID 345 (N): CA 53.606 53.606 55.142 -1.536 RESID 345 (N): CB 37.443 37.443 38.389 -0.946 RESID 345 (N): H 8.292 8.292 8.541 -0.249 RESID 346 (C): N 121.417 121.417 118.566 2.851 RESID 346 (C): C 178.723 178.723 175.158 3.565 RESID 346 (C): H 7.283 7.283 7.637 -0.354 RESID 347 (Y): HA 4.212 4.212 4.243 -0.031 RESID 347 (Y): C 178.156 178.156 174.556 3.600 RESID 347 (Y): CA 56.478 56.478 59.279 -2.801 RESID 347 (Y): CB 37.446 37.446 35.820 1.626 RESID 347 (Y): H 7.923 7.923 8.245 -0.322 RESID 348 (T): N 122.674 122.674 116.030 6.644 RESID 348 (T): HA 3.806 3.806 4.688 -0.882 RESID 348 (T): C 182.343 182.343 172.698 9.645 RESID 348 (T): CA 64.932 64.932 62.603 2.329 RESID 348 (T): CB 68.772 68.772 71.472 -2.700 RESID 348 (T): H 8.421 8.421 7.776 0.645 RESID 349 (A): N 130.177 130.177 127.046 3.131 RESID 349 (A): HA 4.967 4.967 5.133 -0.167 RESID 349 (A): C 176.955 176.955 175.775 1.180 RESID 349 (A): CA 49.997 49.997 50.405 -0.408 RESID 349 (A): CB 23.467 23.467 21.691 1.776 RESID 349 (A): H 8.856 8.856 8.949 -0.093 RESID 350 (F): N 113.053 113.053 116.932 -3.879 RESID 350 (F): HA 5.525 5.525 4.658 0.867 RESID 350 (F): C 177.894 177.894 173.775 4.119 RESID 350 (F): CA 53.625 53.625 56.248 -2.623 RESID 350 (F): CB 39.459 39.459 40.588 -1.129 RESID 350 (F): H 7.912 7.912 8.195 -0.283 RESID 351 (H): N 118.497 118.497 120.058 -1.561 RESID 351 (H): HA 4.892 4.892 4.605 0.287 RESID 351 (H): C 176.371 176.371 177.190 -0.819 RESID 351 (H): CA 58.019 58.019 57.402 0.617 RESID 351 (H): CB 31.716 31.716 30.115 1.601 RESID 351 (H): H 9.335 9.335 8.498 0.837 RESID 352 (V): N 124.407 124.407 122.018 2.389 RESID 352 (V): HA 3.476 3.476 3.777 -0.301 RESID 352 (V): C 175.305 175.305 177.967 -2.662 RESID 352 (V): CA 67.359 67.359 66.826 0.533 RESID 352 (V): CB 31.627 31.627 31.015 0.612 RESID 352 (V): H 8.654 8.654 8.539 0.115 RESID 353 (T): N 111.166 111.166 115.479 -4.313 RESID 353 (T): HA 3.997 3.997 4.060 -0.063 RESID 353 (T): C 175.010 175.010 176.604 -1.594 RESID 353 (T): CA 65.008 65.008 65.802 -0.794 RESID 353 (T): CB 67.830 67.830 68.581 -0.751 RESID 353 (T): H 8.370 8.370 8.545 -0.175 RESID 354 (C): N 120.975 120.975 119.462 1.513 RESID 354 (C): HA 3.762 3.762 4.319 -0.557 RESID 354 (C): C 175.912 175.912 177.047 -1.135 RESID 354 (C): CA 63.372 63.372 62.445 0.927 RESID 354 (C): CB 29.076 29.076 25.877 3.199 RESID 354 (C): H 6.668 6.668 8.480 -1.812 RESID 355 (A): N 123.247 123.247 123.270 -0.023 RESID 355 (A): HA 3.511 3.511 4.051 -0.540 RESID 355 (A): C 174.031 174.031 179.427 -5.396 RESID 355 (A): CA 55.045 55.045 55.140 -0.095 RESID 355 (A): CB 19.962 19.962 18.717 1.245 RESID 355 (A): H 8.481 8.481 8.309 0.172 RESID 356 (Q): N 118.150 118.150 118.075 0.075 RESID 356 (Q): HA 4.003 4.003 4.002 0.001 RESID 356 (Q): C 173.755 173.755 178.553 -4.798 RESID 356 (Q): CA 58.728 58.728 58.760 -0.032 RESID 356 (Q): CB 28.196 28.196 28.782 -0.587 RESID 356 (Q): H 8.055 8.055 8.140 -0.085 RESID 357 (K): N 120.248 120.248 118.512 1.736 RESID 357 (K): HA 3.866 3.866 4.153 -0.287 RESID 357 (K): C 175.624 175.624 178.426 -2.802 RESID 357 (K): CA 58.989 58.989 58.239 0.750 RESID 357 (K): CB 32.377 32.377 32.671 -0.294 RESID 357 (K): H 7.628 7.628 7.820 -0.192 RESID 358 (A): N 118.343 118.343 120.286 -1.943 RESID 358 (A): HA 4.138 4.138 4.205 -0.067 RESID 358 (A): C 176.132 176.132 178.329 -2.197 RESID 358 (A): CA 52.263 52.263 53.466 -1.203 RESID 358 (A): CB 19.690 19.690 19.632 0.058 RESID 358 (A): H 7.558 7.558 7.544 0.014 RESID 359 (G): N 107.058 107.058 106.747 0.311 RESID 359 (G): C 178.221 178.221 174.124 4.097 RESID 359 (G): CA 46.323 46.323 44.896 1.427 RESID 359 (G): H 7.481 7.481 8.299 -0.818 RESID 360 (L): N 118.335 118.335 115.929 2.406 RESID 360 (L): HA 4.002 4.002 5.009 -1.007 RESID 360 (L): C 176.917 176.917 176.290 0.627 RESID 360 (L): CA 54.926 54.926 52.739 2.187 RESID 360 (L): CB 39.949 39.949 43.085 -3.136 RESID 360 (L): H 7.502 7.502 7.283 0.219 RESID 361 (Y): N 124.191 124.191 120.267 3.924 RESID 361 (Y): HA 4.024 4.024 4.576 -0.552 RESID 361 (Y): C 178.584 178.584 174.722 3.862 RESID 361 (Y): CA 59.385 59.385 58.715 0.669 RESID 361 (Y): CB 39.068 39.068 39.966 -0.898 RESID 361 (Y): H 9.307 9.307 8.732 0.575 RESID 362 (M): N 127.473 127.473 127.193 0.280 RESID 362 (M): HA 4.953 4.953 4.563 0.390 RESID 362 (M): C 179.342 179.342 174.295 5.047 RESID 362 (M): CA 54.918 54.918 54.011 0.907 RESID 362 (M): CB 35.857 35.857 35.503 0.354 RESID 362 (M): H 7.575 7.575 7.787 -0.212 RESID 363 (K): N 124.429 124.429 125.199 -0.770 RESID 363 (K): HA 4.339 4.339 4.330 0.009 RESID 363 (K): C 178.541 178.541 175.449 3.092 RESID 363 (K): CA 54.939 54.939 56.123 -1.184 RESID 363 (K): CB 35.977 35.977 34.159 1.818 RESID 363 (K): H 8.575 8.575 7.960 0.615 RESID 364 (M): N 123.350 123.350 121.902 1.448 RESID 364 (M): HA 4.801 4.801 4.866 -0.065 RESID 364 (M): C 178.016 178.016 175.058 2.958 RESID 364 (M): CA 54.111 54.111 55.286 -1.175 RESID 364 (M): H 8.484 8.484 8.396 0.088 RESID 365 (E): N 121.319 121.319 122.666 -1.347 RESID 365 (E): H 8.193 8.193 8.976 -0.783 RESID 366 (P): HA 4.665 4.665 5.018 -0.353 RESID 366 (P): C 176.742 176.742 175.597 1.145 RESID 366 (P): CA 62.524 62.524 61.396 1.128 RESID 366 (P): CB 32.125 32.125 32.805 -0.680 RESID 367 (V): N 122.754 122.754 121.546 1.208 RESID 367 (V): HA 4.105 4.105 4.228 -0.123 RESID 367 (V): C 178.435 178.435 173.561 4.874 RESID 367 (V): CA 61.529 61.529 60.265 1.264 RESID 367 (V): CB 34.057 34.057 36.078 -2.021 RESID 367 (V): H 8.509 8.509 8.422 0.087 RESID 368 (K): N 126.381 126.381 126.322 0.059 RESID 368 (K): HA 4.180 4.180 4.206 -0.026 RESID 368 (K): C 177.499 177.499 175.238 2.261 RESID 368 (K): CA 56.047 56.047 56.028 0.019 RESID 368 (K): CB 33.313 33.313 32.640 0.673 RESID 368 (K): H 8.379 8.379 8.352 0.027 RESID 369 (E): N 123.927 123.927 124.711 -0.784 RESID 369 (E): HA 4.246 4.246 4.667 -0.421 RESID 369 (E): C 177.861 177.861 176.108 1.753 RESID 369 (E): CA 55.596 55.596 55.187 0.409 RESID 369 (E): CB 31.289 31.289 33.010 -1.721 RESID 369 (E): H 8.355 8.355 8.435 -0.080 RESID 370 (L): N 124.406 124.406 115.795 8.611 RESID 370 (L): HA 4.356 4.356 4.858 -0.502 RESID 370 (L): C 176.026 176.026 177.012 -0.986 RESID 370 (L): CA 55.223 55.223 55.347 -0.124 RESID 370 (L): CB 42.061 42.061 43.310 -1.249 RESID 370 (L): H 8.419 8.419 8.490 -0.071 RESID 371 (T): N 114.722 114.722 115.455 -0.733 RESID 371 (T): HA 4.306 4.306 3.898 0.408 RESID 371 (T): C 178.158 178.158 174.298 3.860 RESID 371 (T): CA 61.196 61.196 63.779 -2.583 RESID 371 (T): CB 70.416 70.416 67.563 2.853 RESID 371 (T): H 7.966 7.966 8.428 -0.462 RESID 372 (G): N 111.711 111.711 107.153 4.558 RESID 372 (G): C 178.512 178.512 173.963 4.549 RESID 372 (G): CA 46.227 46.227 45.870 0.357 RESID 372 (G): H 8.565 8.565 8.049 0.516 RESID 373 (G): N 108.771 108.771 110.006 -1.235 RESID 373 (G): C 178.999 178.999 175.819 3.180 RESID 373 (G): CA 45.287 45.287 45.180 0.107 RESID 373 (G): H 8.227 8.227 8.578 -0.351 RESID 374 (G): N 108.901 108.901 110.036 -1.135 RESID 374 (G): C 179.721 179.721 173.792 5.929 RESID 374 (G): CA 44.987 44.987 45.086 -0.099 RESID 374 (G): H 7.876 7.876 8.358 -0.482 RESID 375 (T): N 114.505 114.505 110.370 4.135 RESID 375 (T): HA 4.450 4.450 4.513 -0.063 RESID 375 (T): C 178.997 178.997 172.912 6.085 RESID 375 (T): CA 61.900 61.900 61.420 0.480 RESID 375 (T): CB 70.047 70.047 71.106 -1.059 RESID 375 (T): H 8.112 8.112 7.673 0.439 RESID 376 (T): N 118.054 118.054 115.189 2.865 RESID 376 (T): HA 4.302 4.302 4.697 -0.395 RESID 376 (T): C 180.403 180.403 173.015 7.388 RESID 376 (T): CA 61.114 61.114 60.051 1.063 RESID 376 (T): CB 70.422 70.422 70.647 -0.225 RESID 376 (T): H 8.259 8.259 8.985 -0.726 RESID 377 (F): N 122.009 122.009 119.330 2.679 RESID 377 (F): HA 4.910 4.910 4.724 0.186 RESID 377 (F): C 177.972 177.972 174.001 3.971 RESID 377 (F): CA 57.227 57.227 56.663 0.564 RESID 377 (F): CB 40.873 40.873 42.301 -1.428 RESID 377 (F): H 8.351 8.351 8.466 -0.115 RESID 378 (S): N 117.853 117.853 117.477 0.376 RESID 378 (S): HA 4.493 4.493 4.682 -0.189 RESID 378 (S): C 180.063 180.063 172.653 7.410 RESID 378 (S): CA 57.276 57.276 57.918 -0.642 RESID 378 (S): CB 64.612 64.612 64.266 0.346 RESID 378 (S): H 8.519 8.519 7.753 0.766 RESID 379 (V): N 120.162 120.162 123.262 -3.100 RESID 379 (V): HA 4.441 4.441 4.190 0.251 RESID 379 (V): C 178.192 178.192 175.260 2.932 RESID 379 (V): CA 61.369 61.369 61.415 -0.046 RESID 379 (V): CB 33.944 33.944 32.512 1.432 RESID 379 (V): H 8.277 8.277 8.457 -0.180 RESID 380 (R): N 126.538 126.538 126.084 0.454 RESID 380 (R): HA 4.430 4.430 4.544 -0.114 RESID 380 (R): C 177.524 177.524 174.889 2.635 RESID 380 (R): CA 54.744 54.744 54.985 -0.241 RESID 380 (R): CB 32.635 32.635 31.657 0.978 RESID 380 (R): H 8.727 8.727 8.495 0.232 RESID 381 (K): N 126.485 126.485 124.781 1.704 RESID 381 (K): HA 4.613 4.613 4.923 -0.310 RESID 381 (K): C 178.050 178.050 175.838 2.212 RESID 381 (K): CA 56.325 56.325 55.143 1.182 RESID 381 (K): CB 33.149 33.149 35.089 -1.940 RESID 381 (K): H 8.636 8.636 8.496 0.140 RESID 382 (T): N 120.767 120.767 118.695 2.072 RESID 382 (T): HA 3.791 3.791 4.364 -0.573 RESID 382 (T): C 181.578 181.578 172.965 8.613 RESID 382 (T): CA 61.703 61.703 61.780 -0.077 RESID 382 (T): CB 70.771 70.771 69.613 1.158 RESID 382 (T): H 8.544 8.544 8.077 0.467 RESID 383 (A): N 126.390 126.390 127.648 -1.258 RESID 383 (A): HA 5.358 5.358 4.465 0.893 RESID 383 (A): C 178.931 178.931 175.489 3.442 RESID 383 (A): CA 50.669 50.669 50.731 -0.062 RESID 383 (A): CB 24.682 24.682 21.483 3.200 RESID 383 (A): H 7.981 7.981 7.928 0.053 RESID 384 (Y): N 116.182 116.182 118.133 -1.951 RESID 384 (Y): HA 5.920 5.920 4.992 0.928 RESID 384 (Y): C 177.384 177.384 175.815 1.569 RESID 384 (Y): CA 56.234 56.234 56.531 -0.297 RESID 384 (Y): CB 43.201 43.201 41.983 1.218 RESID 384 (Y): H 7.899 7.899 8.153 -0.254 RESID 385 (C): N 121.146 121.146 118.656 2.490 RESID 385 (C): HA 4.312 4.312 3.983 0.329 RESID 385 (C): C 178.543 178.543 176.351 2.192 RESID 385 (C): CA 58.293 58.293 58.659 -0.366 RESID 385 (C): CB 29.815 29.815 29.016 0.799 RESID 385 (C): H 9.855 9.855 8.670 1.185 RESID 386 (D): N 115.334 115.334 121.275 -5.941 RESID 386 (D): HA 3.946 3.946 4.497 -0.551 RESID 386 (D): C 175.510 175.510 177.531 -2.021 RESID 386 (D): CA 57.118 57.118 56.282 0.836 RESID 386 (D): CB 40.495 40.495 41.179 -0.684 RESID 386 (D): H 7.657 7.657 8.676 -1.019 RESID 387 (V): N 119.872 119.872 111.974 7.898 RESID 387 (V): HA 3.579 3.579 4.166 -0.587 RESID 387 (V): C 176.437 176.437 176.020 0.417 RESID 387 (V): CA 64.272 64.272 63.156 1.116 RESID 387 (V): CB 31.798 31.798 31.046 0.752 RESID 387 (V): H 7.601 7.601 7.496 0.105 RESID 388 (H): N 119.244 119.244 119.089 0.155 RESID 388 (H): HA 4.632 4.632 4.528 0.104 RESID 388 (H): C 180.644 180.644 176.286 4.358 RESID 388 (H): CA 56.212 56.212 58.575 -2.363 RESID 388 (H): CB 31.774 31.774 31.841 -0.067 RESID 388 (H): H 7.385 7.385 7.610 -0.225 RESID 389 (T): N 117.899 117.899 115.073 2.826 RESID 389 (T): HA 3.733 3.733 4.351 -0.618 RESID 389 (T): C 181.155 181.155 174.201 6.954 RESID 389 (T): CA 61.844 61.844 64.276 -2.432 RESID 389 (T): CB 70.285 70.285 67.306 2.979 RESID 389 (T): H 7.133 7.133 7.850 -0.717 RESID 390 (P): HA 4.192 4.192 4.408 -0.216 RESID 390 (P): CA 61.509 61.509 63.963 -2.454 RESID 390 (P): CB 30.773 30.773 30.548 0.225 RESID 391 (P): HA 4.220 4.220 4.434 -0.214 RESID 391 (P): C 175.949 175.949 176.234 -0.285 RESID 391 (P): CA 63.032 63.032 62.105 0.927 RESID 391 (P): CB 31.983 31.983 32.508 -0.524 RESID 392 (G): N 109.626 109.626 106.747 2.879 RESID 392 (G): C 179.223 179.223 173.995 5.228 RESID 392 (G): CA 45.359 45.359 44.891 0.468 RESID 392 (G): H 8.367 8.367 8.190 0.177 RESID 393 (S): N 115.675 115.675 118.467 -2.792 RESID 393 (S): HA 4.354 4.354 4.591 -0.237 RESID 393 (S): C 179.569 179.569 175.149 4.420 RESID 393 (S): CA 58.521 58.521 58.915 -0.394 RESID 393 (S): CB 63.913 63.913 63.700 0.213 RESID 393 (S): H 8.022 8.022 8.386 -0.364 N HA C CA CB H RESID 318 (I): 3.460 -0.315 5.793 -0.043 1.734 0.131 RESID 319 (P): ----- -0.131 ----- -0.986 -0.471 ----- RESID 320 (P): ----- -0.515 0.377 -0.142 -0.448 ----- RESID 321 (A): -2.222 -0.644 -2.499 0.094 -1.215 -0.079 RESID 322 (R): -5.100 -0.506 1.158 0.557 0.743 -0.463 RESID 323 (W): -1.233 -0.483 2.636 2.585 0.249 -0.093 RESID 324 (K): -0.819 -0.240 4.042 1.030 -0.385 -0.103 RESID 325 (L): -7.758 -0.425 0.888 0.750 0.241 -0.859 RESID 326 (T): -2.280 -0.455 7.676 0.470 0.409 -0.228 RESID 327 (C): 2.743 -0.795 -0.192 0.556 2.646 -0.567 RESID 328 (Y): 7.618 -0.144 2.128 0.126 -0.461 0.935 RESID 329 (L): 4.831 -0.580 -0.471 1.527 0.727 0.628 RESID 330 (C): 1.106 -0.020 4.729 1.138 -0.659 0.598 RESID 331 (K): -1.525 -0.450 3.075 1.128 -3.306 -0.492 RESID 332 (Q): -1.880 0.041 3.332 -0.640 1.423 0.192 RESID 333 (K): -0.708 -0.181 -1.603 1.248 0.846 0.263 RESID 334 (G): -6.397 ----- 5.882 0.265 ----- -0.053 RESID 335 (V): -2.460 -0.229 1.253 -1.371 1.551 -0.420 RESID 336 (G): 0.139 ----- 6.361 -1.489 ----- -0.407 RESID 337 (A): -0.189 -0.416 0.059 0.827 -0.228 0.426 RESID 338 (S): -0.471 -0.259 8.046 0.093 -0.429 0.075 RESID 339 (I): -1.240 -0.078 7.622 0.516 0.292 -0.048 RESID 340 (Q): -7.015 -0.338 4.240 -0.789 1.746 -0.535 RESID 341 (C): -1.833 -0.637 2.023 1.290 4.825 -0.474 RESID 342 (H): -3.132 -0.187 ----- -0.656 -0.945 -0.080 RESID 343 (K): 7.792 -0.003 0.472 -0.316 0.592 0.437 RESID 344 (A): 1.873 0.114 -2.514 -0.109 -0.316 -0.198 RESID 345 (N): -2.664 -0.702 4.743 -1.536 -0.946 -0.249 RESID 346 (C): 2.851 ----- 3.565 ----- ----- -0.354 RESID 347 (Y): ----- -0.031 3.600 -2.801 1.626 -0.322 RESID 348 (T): 6.644 -0.882 9.645 2.329 -2.700 0.645 RESID 349 (A): 3.131 -0.167 1.180 -0.408 1.776 -0.093 RESID 350 (F): -3.879 0.867 4.119 -2.623 -1.129 -0.283 RESID 351 (H): -1.561 0.287 -0.819 0.617 1.601 0.837 RESID 352 (V): 2.389 -0.301 -2.662 0.533 0.612 0.115 RESID 353 (T): -4.313 -0.063 -1.594 -0.794 -0.751 -0.175 RESID 354 (C): 1.513 -0.557 -1.135 0.927 3.199 -1.812 RESID 355 (A): -0.023 -0.540 -5.396 -0.095 1.245 0.172 RESID 356 (Q): 0.075 0.001 -4.798 -0.032 -0.587 -0.085 RESID 357 (K): 1.736 -0.287 -2.802 0.750 -0.294 -0.192 RESID 358 (A): -1.943 -0.067 -2.197 -1.203 0.058 0.014 RESID 359 (G): 0.311 ----- 4.097 1.427 ----- -0.818 RESID 360 (L): 2.406 -1.007 0.627 2.187 -3.136 0.219 RESID 361 (Y): 3.924 -0.552 3.862 0.669 -0.898 0.575 RESID 362 (M): 0.280 0.390 5.047 0.907 0.354 -0.212 RESID 363 (K): -0.770 0.009 3.092 -1.184 1.818 0.615 RESID 364 (M): 1.448 -0.065 2.958 -1.175 ----- 0.088 RESID 365 (E): -1.347 ----- ----- ----- ----- -0.783 RESID 366 (P): ----- -0.353 1.145 1.128 -0.680 ----- RESID 367 (V): 1.208 -0.123 4.874 1.264 -2.021 0.087 RESID 368 (K): 0.059 -0.026 2.261 0.019 0.673 0.027 RESID 369 (E): -0.784 -0.421 1.753 0.409 -1.721 -0.080 RESID 370 (L): 8.611 -0.502 -0.986 -0.124 -1.249 -0.071 RESID 371 (T): -0.733 0.408 3.860 -2.583 2.853 -0.462 RESID 372 (G): 4.558 ----- 4.549 0.357 ----- 0.516 RESID 373 (G): -1.235 ----- 3.180 0.107 ----- -0.351 RESID 374 (G): -1.135 ----- 5.929 -0.099 ----- -0.482 RESID 375 (T): 4.135 -0.063 6.085 0.480 -1.059 0.439 RESID 376 (T): 2.865 -0.395 7.388 1.063 -0.225 -0.726 RESID 377 (F): 2.679 0.186 3.971 0.564 -1.428 -0.115 RESID 378 (S): 0.376 -0.189 7.410 -0.642 0.346 0.766 RESID 379 (V): -3.100 0.251 2.932 -0.046 1.432 -0.180 RESID 380 (R): 0.454 -0.114 2.635 -0.241 0.978 0.232 RESID 381 (K): 1.704 -0.310 2.212 1.182 -1.940 0.140 RESID 382 (T): 2.072 -0.573 8.613 -0.077 1.158 0.467 RESID 383 (A): -1.258 0.893 3.442 -0.062 3.200 0.053 RESID 384 (Y): -1.951 0.928 1.569 -0.297 1.218 -0.254 RESID 385 (C): 2.490 0.329 2.192 -0.366 0.799 1.185 RESID 386 (D): -5.941 -0.551 -2.021 0.836 -0.684 -1.019 RESID 387 (V): 7.898 -0.587 0.417 1.116 0.752 0.105 RESID 388 (H): 0.155 0.104 4.358 -2.363 -0.067 -0.225 RESID 389 (T): 2.826 -0.618 6.954 -2.432 2.979 -0.717 RESID 390 (P): ----- -0.216 ----- -2.454 0.225 ----- RESID 391 (P): ----- -0.214 -0.285 0.927 -0.524 ----- RESID 392 (G): 2.879 ----- 5.228 0.468 ----- 0.177 RESID 393 (S): -2.792 -0.237 4.420 -0.394 0.213 -0.364 DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 71 Average Difference: -0.292 +/- 3.395 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 82 Average Difference: 0.206 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 4.145 ppm Count: 73 Average Difference: -2.592 +/- 3.257 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 75 Average Difference: -0.051 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 67 Average Difference: -0.219 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 72 Average Difference: 0.059 +/- 0.491 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 120.114 -0.013 RESID 317 (N): HA 4.501 4.501 5.111 -0.610 RESID 317 (N): C 179.015 179.015 174.763 4.252 RESID 317 (N): CA 53.191 53.191 52.676 0.515 RESID 317 (N): CB 38.650 38.650 40.125 -1.475 RESID 317 (N): H 8.415 8.415 8.428 -0.013 RESID 318 (I): N 122.869 122.869 120.850 2.019 RESID 318 (I): HA 4.250 4.250 4.220 0.030 RESID 318 (I): C 179.506 179.506 175.230 4.276 RESID 318 (I): CA 58.332 58.332 61.609 -3.277 RESID 318 (I): CB 38.713 38.713 36.077 2.636 RESID 318 (I): H 7.924 7.924 8.422 -0.498 RESID 319 (P): HA 4.359 4.359 4.711 -0.352 RESID 319 (P): CA 61.487 61.487 61.516 -0.029 RESID 319 (P): CB 30.960 30.960 31.201 -0.241 RESID 320 (P): HA 3.968 3.968 4.376 -0.408 RESID 320 (P): C 176.730 176.730 176.182 0.548 RESID 320 (P): CA 62.874 62.874 62.775 0.099 RESID 320 (P): CB 31.948 31.948 32.235 -0.287 RESID 321 (A): N 123.469 123.469 125.013 -1.544 RESID 321 (A): HA 3.952 3.952 4.053 -0.101 RESID 321 (A): C 175.208 175.208 176.037 -0.829 RESID 321 (A): CA 52.876 52.876 51.839 1.037 RESID 321 (A): CB 18.896 18.896 19.569 -0.673 RESID 321 (A): H 8.108 8.108 7.840 0.268 RESID 322 (R): N 118.725 118.725 121.440 -2.715 RESID 322 (R): HA 3.943 3.943 4.098 -0.155 RESID 322 (R): C 176.870 176.870 175.703 1.167 RESID 322 (R): CA 56.737 56.737 56.257 0.480 RESID 322 (R): CB 30.230 30.230 29.785 0.445 RESID 322 (R): H 8.077 8.077 8.155 -0.078 RESID 323 (W): N 120.113 120.113 128.817 -8.704 RESID 323 (W): HA 4.471 4.471 4.806 -0.335 RESID 323 (W): C 177.322 177.322 175.516 1.806 RESID 323 (W): CA 57.143 57.143 54.241 2.902 RESID 323 (W): CB 29.192 29.192 27.396 1.796 RESID 323 (W): H 7.634 7.634 8.363 -0.729 RESID 324 (K): N 121.400 121.400 118.113 3.287 RESID 324 (K): HA 3.951 3.951 3.909 0.042 RESID 324 (K): C 179.457 179.457 175.652 3.805 RESID 324 (K): CA 56.502 56.502 56.965 -0.463 RESID 324 (K): CB 32.867 32.867 32.639 0.228 RESID 324 (K): H 7.735 7.735 7.763 -0.028 RESID 325 (L): N 121.064 121.064 119.698 1.366 RESID 325 (L): HA 4.141 4.141 4.348 -0.207 RESID 325 (L): C 176.781 176.781 176.241 0.540 RESID 325 (L): CA 54.574 54.574 55.433 -0.859 RESID 325 (L): CB 42.252 42.252 40.772 1.480 RESID 325 (L): H 7.708 7.708 8.244 -0.536 RESID 326 (T): N 117.252 117.252 117.097 0.155 RESID 326 (T): HA 3.935 3.935 4.601 -0.666 RESID 326 (T): C 180.854 180.854 174.316 6.538 RESID 326 (T): CA 61.977 61.977 60.974 1.003 RESID 326 (T): CB 70.166 70.166 70.518 -0.352 RESID 326 (T): H 7.915 7.915 7.652 0.263 RESID 327 (C): N 127.254 127.254 121.359 5.895 RESID 327 (C): HA 4.324 4.324 5.035 -0.711 RESID 327 (C): C 175.898 175.898 176.428 -0.530 RESID 327 (C): CA 57.928 57.928 58.447 -0.519 RESID 327 (C): CB 31.298 31.298 28.853 2.445 RESID 327 (C): H 8.055 8.055 8.847 -0.792 RESID 328 (Y): N 129.752 129.752 119.904 9.848 RESID 328 (Y): HA 4.488 4.488 4.763 -0.275 RESID 328 (Y): C 178.625 178.625 176.390 2.235 RESID 328 (Y): CA 58.951 58.951 59.371 -0.420 RESID 328 (Y): CB 37.712 37.712 38.575 -0.863 RESID 328 (Y): H 9.082 9.082 8.582 0.500 RESID 329 (L): N 124.057 124.057 120.562 3.495 RESID 329 (L): HA 3.749 3.749 4.174 -0.425 RESID 329 (L): C 176.268 176.268 176.223 0.045 RESID 329 (L): CA 56.514 56.514 55.244 1.270 RESID 329 (L): CB 42.975 42.975 42.264 0.711 RESID 329 (L): H 8.140 8.140 7.433 0.707 RESID 330 (C): N 117.734 117.734 115.334 2.400 RESID 330 (C): HA 4.741 4.741 4.762 -0.021 RESID 330 (C): C 177.769 177.769 172.784 4.985 RESID 330 (C): CA 58.459 58.459 56.233 2.226 RESID 330 (C): CB 30.918 30.918 30.215 0.703 RESID 330 (C): H 7.971 7.971 7.477 0.494 RESID 331 (K): N 118.437 118.437 121.099 -2.662 RESID 331 (K): HA 3.980 3.980 4.657 -0.677 RESID 331 (K): C 178.178 178.178 175.630 2.548 RESID 331 (K): CA 57.520 57.520 56.262 1.258 RESID 331 (K): CB 29.278 29.278 31.973 -2.695 RESID 331 (K): H 7.842 7.842 8.411 -0.569 RESID 332 (Q): N 118.445 118.445 119.412 -0.967 RESID 332 (Q): HA 4.574 4.574 4.637 -0.063 RESID 332 (Q): C 177.619 177.619 175.393 2.226 RESID 332 (Q): CA 54.362 54.362 54.669 -0.307 RESID 332 (Q): CB 31.843 31.843 31.763 0.080 RESID 332 (Q): H 8.306 8.306 7.930 0.376 RESID 333 (K): N 122.851 122.851 116.012 6.839 RESID 333 (K): HA 4.222 4.222 4.455 -0.233 RESID 333 (K): C 175.456 175.456 175.891 -0.435 RESID 333 (K): CA 57.729 57.729 56.663 1.066 RESID 333 (K): CB 32.925 32.925 32.909 0.016 RESID 333 (K): H 8.545 8.545 8.446 0.099 RESID 334 (G): N 107.216 107.216 109.905 -2.689 RESID 334 (G): C 180.017 180.017 173.591 6.426 RESID 334 (G): CA 45.559 45.559 45.173 0.386 RESID 334 (G): H 8.348 8.348 8.293 0.055 RESID 335 (V): N 117.437 117.437 124.776 -7.339 RESID 335 (V): HA 4.133 4.133 4.206 -0.073 RESID 335 (V): C 177.439 177.439 176.175 1.264 RESID 335 (V): CA 61.502 61.502 62.838 -1.336 RESID 335 (V): CB 33.563 33.563 32.841 0.722 RESID 335 (V): H 7.867 7.867 8.266 -0.399 RESID 336 (G): N 110.723 110.723 108.845 1.878 RESID 336 (G): C 180.088 180.088 173.457 6.631 RESID 336 (G): CA 44.344 44.344 46.154 -1.810 RESID 336 (G): H 8.186 8.186 8.478 -0.292 RESID 337 (A): N 122.643 122.643 122.744 -0.101 RESID 337 (A): HA 4.193 4.193 4.789 -0.596 RESID 337 (A): C 175.274 175.274 175.266 0.008 RESID 337 (A): CA 52.904 52.904 51.715 1.189 RESID 337 (A): CB 19.677 19.677 20.689 -1.012 RESID 337 (A): H 8.269 8.269 7.844 0.425 RESID 338 (S): N 117.644 117.644 115.764 1.880 RESID 338 (S): HA 4.775 4.775 4.852 -0.077 RESID 338 (S): C 180.923 180.923 173.193 7.730 RESID 338 (S): CA 57.406 57.406 57.520 -0.114 RESID 338 (S): CB 65.388 65.388 65.233 0.155 RESID 338 (S): H 8.415 8.415 8.350 0.065 RESID 339 (I): N 121.240 121.240 123.983 -2.743 RESID 339 (I): HA 4.123 4.123 4.324 -0.201 RESID 339 (I): C 181.302 181.302 173.560 7.742 RESID 339 (I): CA 59.768 59.768 59.071 0.697 RESID 339 (I): CB 41.252 41.252 41.262 -0.010 RESID 339 (I): H 8.522 8.522 8.886 -0.364 RESID 340 (Q): N 120.384 120.384 125.193 -4.809 RESID 340 (Q): HA 4.335 4.335 4.833 -0.498 RESID 340 (Q): C 179.377 179.377 174.694 4.683 RESID 340 (Q): CA 53.739 53.739 54.441 -0.702 RESID 340 (Q): CB 32.179 32.179 31.947 0.232 RESID 340 (Q): H 7.720 7.720 8.202 -0.482 RESID 341 (C): N 125.463 125.463 126.185 -0.722 RESID 341 (C): HA 4.036 4.036 4.750 -0.714 RESID 341 (C): C 178.269 178.269 176.196 2.073 RESID 341 (C): CA 60.992 60.992 58.965 2.027 RESID 341 (C): CB 32.346 32.346 28.147 4.199 RESID 341 (C): H 8.292 8.292 8.610 -0.318 RESID 342 (H): N 126.611 126.611 128.208 -1.597 RESID 342 (H): HA 4.128 4.128 4.329 -0.201 RESID 342 (H): CA 57.556 57.556 57.643 -0.087 RESID 342 (H): CB 29.945 29.945 30.994 -1.049 RESID 342 (H): H 8.722 8.722 8.823 -0.101 RESID 343 (K): N 124.049 124.049 116.284 7.765 RESID 343 (K): HA 3.940 3.940 3.914 0.026 RESID 343 (K): C 176.701 176.701 176.204 0.497 RESID 343 (K): CA 56.155 56.155 56.398 -0.243 RESID 343 (K): CB 33.033 33.033 32.502 0.532 RESID 343 (K): H 8.567 8.567 8.133 0.434 RESID 344 (A): N 130.751 130.751 128.001 2.750 RESID 344 (A): HA 3.733 3.733 3.563 0.170 RESID 344 (A): C 175.302 175.302 177.780 -2.478 RESID 344 (A): CA 53.917 53.917 53.981 -0.064 RESID 344 (A): CB 18.206 18.206 18.442 -0.236 RESID 344 (A): H 8.363 8.363 8.545 -0.182 RESID 345 (N): N 114.094 114.094 116.378 -2.284 RESID 345 (N): HA 3.885 3.885 4.597 -0.712 RESID 345 (N): C 181.195 181.195 176.433 4.762 RESID 345 (N): CA 53.606 53.606 55.035 -1.429 RESID 345 (N): CB 37.443 37.443 38.384 -0.941 RESID 345 (N): H 8.292 8.292 8.485 -0.193 RESID 346 (C): N 121.417 121.417 118.394 3.023 RESID 346 (C): C 178.723 178.723 175.197 3.526 RESID 346 (C): H 7.283 7.283 7.790 -0.507 RESID 347 (Y): HA 4.212 4.212 4.262 -0.050 RESID 347 (Y): C 178.156 178.156 174.410 3.746 RESID 347 (Y): CA 56.478 56.478 59.101 -2.623 RESID 347 (Y): CB 37.446 37.446 35.948 1.498 RESID 347 (Y): H 7.923 7.923 8.108 -0.185 RESID 348 (T): N 122.674 122.674 116.258 6.416 RESID 348 (T): HA 3.806 3.806 4.720 -0.914 RESID 348 (T): C 182.343 182.343 173.323 9.020 RESID 348 (T): CA 64.932 64.932 61.720 3.212 RESID 348 (T): CB 68.772 68.772 71.230 -2.458 RESID 348 (T): H 8.421 8.421 7.769 0.652 RESID 349 (A): N 130.177 130.177 127.660 2.517 RESID 349 (A): HA 4.967 4.967 5.295 -0.328 RESID 349 (A): C 176.955 176.955 175.781 1.174 RESID 349 (A): CA 49.997 49.997 51.009 -1.012 RESID 349 (A): CB 23.467 23.467 21.398 2.069 RESID 349 (A): H 8.856 8.856 8.732 0.124 RESID 350 (F): N 113.053 113.053 119.405 -6.352 RESID 350 (F): HA 5.525 5.525 5.023 0.502 RESID 350 (F): C 177.894 177.894 173.669 4.225 RESID 350 (F): CA 53.625 53.625 55.447 -1.822 RESID 350 (F): CB 39.459 39.459 40.642 -1.183 RESID 350 (F): H 7.912 7.912 8.923 -1.011 RESID 351 (H): N 118.497 118.497 117.819 0.678 RESID 351 (H): HA 4.892 4.892 4.980 -0.088 RESID 351 (H): C 176.371 176.371 176.866 -0.495 RESID 351 (H): CA 58.019 58.019 55.667 2.352 RESID 351 (H): CB 31.716 31.716 31.105 0.611 RESID 351 (H): H 9.335 9.335 8.412 0.923 RESID 352 (V): N 124.407 124.407 120.878 3.529 RESID 352 (V): HA 3.476 3.476 3.693 -0.217 RESID 352 (V): C 175.305 175.305 177.597 -2.292 RESID 352 (V): CA 67.359 67.359 66.832 0.527 RESID 352 (V): CB 31.627 31.627 31.853 -0.226 RESID 352 (V): H 8.654 8.654 8.605 0.049 RESID 353 (T): N 111.166 111.166 115.298 -4.132 RESID 353 (T): HA 3.997 3.997 4.048 -0.051 RESID 353 (T): C 175.010 175.010 176.444 -1.434 RESID 353 (T): CA 65.008 65.008 65.652 -0.644 RESID 353 (T): CB 67.830 67.830 68.665 -0.835 RESID 353 (T): H 8.370 8.370 8.231 0.139 RESID 354 (C): N 120.975 120.975 118.819 2.156 RESID 354 (C): HA 3.762 3.762 4.147 -0.385 RESID 354 (C): C 175.912 175.912 176.840 -0.928 RESID 354 (C): CA 63.372 63.372 62.538 0.834 RESID 354 (C): CB 29.076 29.076 25.709 3.366 RESID 354 (C): H 6.668 6.668 8.649 -1.981 RESID 355 (A): N 123.247 123.247 123.071 0.176 RESID 355 (A): HA 3.511 3.511 4.127 -0.616 RESID 355 (A): C 174.031 174.031 179.632 -5.601 RESID 355 (A): CA 55.045 55.045 55.243 -0.198 RESID 355 (A): CB 19.962 19.962 18.800 1.162 RESID 355 (A): H 8.481 8.481 8.023 0.458 RESID 356 (Q): N 118.150 118.150 117.133 1.017 RESID 356 (Q): HA 4.003 4.003 4.036 -0.033 RESID 356 (Q): C 173.755 173.755 178.442 -4.687 RESID 356 (Q): CA 58.728 58.728 58.577 0.151 RESID 356 (Q): CB 28.196 28.196 28.653 -0.457 RESID 356 (Q): H 8.055 8.055 7.850 0.205 RESID 357 (K): N 120.248 120.248 118.775 1.473 RESID 357 (K): HA 3.866 3.866 4.187 -0.321 RESID 357 (K): C 175.624 175.624 178.350 -2.726 RESID 357 (K): CA 58.989 58.989 58.011 0.978 RESID 357 (K): CB 32.377 32.377 32.422 -0.045 RESID 357 (K): H 7.628 7.628 7.672 -0.044 RESID 358 (A): N 118.343 118.343 119.916 -1.573 RESID 358 (A): HA 4.138 4.138 4.217 -0.079 RESID 358 (A): C 176.132 176.132 178.181 -2.049 RESID 358 (A): CA 52.263 52.263 53.389 -1.126 RESID 358 (A): CB 19.690 19.690 19.713 -0.023 RESID 358 (A): H 7.558 7.558 7.760 -0.202 RESID 359 (G): N 107.058 107.058 107.152 -0.094 RESID 359 (G): C 178.221 178.221 173.813 4.408 RESID 359 (G): CA 46.323 46.323 44.981 1.342 RESID 359 (G): H 7.481 7.481 8.187 -0.706 RESID 360 (L): N 118.335 118.335 115.926 2.409 RESID 360 (L): HA 4.002 4.002 4.932 -0.930 RESID 360 (L): C 176.917 176.917 176.065 0.852 RESID 360 (L): CA 54.926 54.926 52.927 1.999 RESID 360 (L): CB 39.949 39.949 43.258 -3.309 RESID 360 (L): H 7.502 7.502 7.300 0.202 RESID 361 (Y): N 124.191 124.191 121.194 2.997 RESID 361 (Y): HA 4.024 4.024 4.568 -0.544 RESID 361 (Y): C 178.584 178.584 174.773 3.811 RESID 361 (Y): CA 59.385 59.385 58.784 0.601 RESID 361 (Y): CB 39.068 39.068 40.105 -1.036 RESID 361 (Y): H 9.307 9.307 8.763 0.544 RESID 362 (M): N 127.473 127.473 125.342 2.131 RESID 362 (M): HA 4.953 4.953 4.597 0.356 RESID 362 (M): C 179.342 179.342 174.703 4.639 RESID 362 (M): CA 54.918 54.918 54.146 0.772 RESID 362 (M): CB 35.857 35.857 35.029 0.828 RESID 362 (M): H 7.575 7.575 7.836 -0.261 RESID 363 (K): N 124.429 124.429 124.974 -0.545 RESID 363 (K): HA 4.339 4.339 4.496 -0.157 RESID 363 (K): C 178.541 178.541 175.313 3.228 RESID 363 (K): CA 54.939 54.939 56.028 -1.089 RESID 363 (K): CB 35.977 35.977 34.235 1.742 RESID 363 (K): H 8.575 8.575 8.019 0.556 RESID 364 (M): N 123.350 123.350 119.422 3.928 RESID 364 (M): HA 4.801 4.801 4.626 0.175 RESID 364 (M): C 178.016 178.016 174.357 3.659 RESID 364 (M): CA 54.111 54.111 55.714 -1.603 RESID 364 (M): H 8.484 8.484 8.446 0.038 RESID 365 (E): N 121.319 121.319 122.669 -1.350 RESID 365 (E): H 8.193 8.193 8.570 -0.377 RESID 366 (P): HA 4.665 4.665 4.230 0.435 RESID 366 (P): C 176.742 176.742 176.321 0.421 RESID 366 (P): CA 62.524 62.524 63.331 -0.807 RESID 366 (P): CB 32.125 32.125 31.721 0.404 RESID 367 (V): N 122.754 122.754 119.442 3.312 RESID 367 (V): HA 4.105 4.105 4.521 -0.416 RESID 367 (V): C 178.435 178.435 174.637 3.798 RESID 367 (V): CA 61.529 61.529 59.248 2.281 RESID 367 (V): CB 34.057 34.057 34.960 -0.903 RESID 367 (V): H 8.509 8.509 8.519 -0.010 RESID 368 (K): N 126.381 126.381 120.035 6.346 RESID 368 (K): HA 4.180 4.180 4.407 -0.227 RESID 368 (K): C 177.499 177.499 175.524 1.975 RESID 368 (K): CA 56.047 56.047 55.270 0.777 RESID 368 (K): CB 33.313 33.313 35.130 -1.817 RESID 368 (K): H 8.379 8.379 8.364 0.015 RESID 369 (E): N 123.927 123.927 117.842 6.085 RESID 369 (E): HA 4.246 4.246 4.562 -0.316 RESID 369 (E): C 177.861 177.861 174.564 3.297 RESID 369 (E): CA 55.596 55.596 56.062 -0.466 RESID 369 (E): CB 31.289 31.289 32.726 -1.437 RESID 369 (E): H 8.355 8.355 8.364 -0.009 RESID 370 (L): N 124.406 124.406 121.017 3.389 RESID 370 (L): HA 4.356 4.356 4.908 -0.552 RESID 370 (L): C 176.026 176.026 175.347 0.679 RESID 370 (L): CA 55.223 55.223 55.993 -0.770 RESID 370 (L): CB 42.061 42.061 42.206 -0.145 RESID 370 (L): H 8.419 8.419 8.583 -0.164 RESID 371 (T): N 114.722 114.722 116.199 -1.477 RESID 371 (T): HA 4.306 4.306 4.401 -0.095 RESID 371 (T): C 178.158 178.158 175.234 2.924 RESID 371 (T): CA 61.196 61.196 62.255 -1.059 RESID 371 (T): CB 70.416 70.416 69.781 0.635 RESID 371 (T): H 7.966 7.966 7.742 0.224 RESID 372 (G): N 111.711 111.711 110.048 1.663 RESID 372 (G): C 178.512 178.512 175.182 3.330 RESID 372 (G): CA 46.227 46.227 45.044 1.183 RESID 372 (G): H 8.565 8.565 8.181 0.384 RESID 373 (G): N 108.771 108.771 114.424 -5.653 RESID 373 (G): C 178.999 178.999 174.892 4.107 RESID 373 (G): CA 45.287 45.287 45.419 -0.132 RESID 373 (G): H 8.227 8.227 8.007 0.220 RESID 374 (G): N 108.901 108.901 110.432 -1.531 RESID 374 (G): C 179.721 179.721 173.866 5.855 RESID 374 (G): CA 44.987 44.987 44.407 0.580 RESID 374 (G): H 7.876 7.876 8.092 -0.216 RESID 375 (T): N 114.505 114.505 116.438 -1.933 RESID 375 (T): HA 4.450 4.450 4.428 0.022 RESID 375 (T): C 178.997 178.997 174.572 4.425 RESID 375 (T): CA 61.900 61.900 64.426 -2.526 RESID 375 (T): CB 70.047 70.047 69.485 0.562 RESID 375 (T): H 8.112 8.112 8.163 -0.051 RESID 376 (T): N 118.054 118.054 116.887 1.167 RESID 376 (T): HA 4.302 4.302 4.634 -0.332 RESID 376 (T): C 180.403 180.403 173.534 6.869 RESID 376 (T): CA 61.114 61.114 60.896 0.218 RESID 376 (T): CB 70.422 70.422 71.162 -0.740 RESID 376 (T): H 8.259 8.259 8.331 -0.072 RESID 377 (F): N 122.009 122.009 128.185 -6.176 RESID 377 (F): HA 4.910 4.910 4.482 0.428 RESID 377 (F): C 177.972 177.972 175.479 2.493 RESID 377 (F): CA 57.227 57.227 59.401 -2.174 RESID 377 (F): CB 40.873 40.873 39.775 1.098 RESID 377 (F): H 8.351 8.351 8.894 -0.543 RESID 378 (S): N 117.853 117.853 124.129 -6.276 RESID 378 (S): HA 4.493 4.493 4.735 -0.242 RESID 378 (S): C 180.063 180.063 172.393 7.670 RESID 378 (S): CA 57.276 57.276 57.668 -0.392 RESID 378 (S): CB 64.612 64.612 65.092 -0.480 RESID 378 (S): H 8.519 8.519 8.547 -0.028 RESID 379 (V): N 120.162 120.162 123.828 -3.666 RESID 379 (V): HA 4.441 4.441 4.101 0.340 RESID 379 (V): C 178.192 178.192 175.564 2.628 RESID 379 (V): CA 61.369 61.369 61.626 -0.257 RESID 379 (V): CB 33.944 33.944 33.314 0.630 RESID 379 (V): H 8.277 8.277 8.412 -0.135 RESID 380 (R): N 126.538 126.538 125.950 0.588 RESID 380 (R): HA 4.430 4.430 4.578 -0.148 RESID 380 (R): C 177.524 177.524 174.968 2.556 RESID 380 (R): CA 54.744 54.744 54.650 0.094 RESID 380 (R): CB 32.635 32.635 31.315 1.320 RESID 380 (R): H 8.727 8.727 8.426 0.301 RESID 381 (K): N 126.485 126.485 126.480 0.005 RESID 381 (K): HA 4.613 4.613 4.446 0.167 RESID 381 (K): C 178.050 178.050 175.850 2.200 RESID 381 (K): CA 56.325 56.325 55.710 0.615 RESID 381 (K): CB 33.149 33.149 33.963 -0.814 RESID 381 (K): H 8.636 8.636 8.572 0.064 RESID 382 (T): N 120.767 120.767 121.466 -0.699 RESID 382 (T): HA 3.791 3.791 4.233 -0.442 RESID 382 (T): C 181.578 181.578 172.615 8.963 RESID 382 (T): CA 61.703 61.703 61.276 0.427 RESID 382 (T): CB 70.771 70.771 69.196 1.575 RESID 382 (T): H 8.544 8.544 8.287 0.257 RESID 383 (A): N 126.390 126.390 128.714 -2.324 RESID 383 (A): HA 5.358 5.358 4.662 0.696 RESID 383 (A): C 178.931 178.931 175.989 2.942 RESID 383 (A): CA 50.669 50.669 50.837 -0.168 RESID 383 (A): CB 24.682 24.682 20.677 4.005 RESID 383 (A): H 7.981 7.981 8.263 -0.282 RESID 384 (Y): N 116.182 116.182 122.406 -6.224 RESID 384 (Y): HA 5.920 5.920 4.700 1.220 RESID 384 (Y): C 177.384 177.384 176.680 0.704 RESID 384 (Y): CA 56.234 56.234 57.393 -1.159 RESID 384 (Y): CB 43.201 43.201 40.078 3.123 RESID 384 (Y): H 7.899 7.899 7.846 0.053 RESID 385 (C): N 121.146 121.146 117.857 3.289 RESID 385 (C): HA 4.312 4.312 4.152 0.160 RESID 385 (C): C 178.543 178.543 176.185 2.358 RESID 385 (C): CA 58.293 58.293 58.248 0.045 RESID 385 (C): CB 29.815 29.815 28.863 0.952 RESID 385 (C): H 9.855 9.855 8.485 1.370 RESID 386 (D): N 115.334 115.334 120.142 -4.808 RESID 386 (D): HA 3.946 3.946 4.568 -0.622 RESID 386 (D): C 175.510 175.510 177.362 -1.852 RESID 386 (D): CA 57.118 57.118 56.214 0.904 RESID 386 (D): CB 40.495 40.495 41.390 -0.895 RESID 386 (D): H 7.657 7.657 8.313 -0.656 RESID 387 (V): N 119.872 119.872 117.268 2.604 RESID 387 (V): HA 3.579 3.579 3.983 -0.404 RESID 387 (V): C 176.437 176.437 175.613 0.824 RESID 387 (V): CA 64.272 64.272 62.539 1.733 RESID 387 (V): CB 31.798 31.798 31.497 0.301 RESID 387 (V): H 7.601 7.601 7.362 0.239 RESID 388 (H): N 119.244 119.244 118.469 0.775 RESID 388 (H): HA 4.632 4.632 4.505 0.127 RESID 388 (H): C 180.644 180.644 176.139 4.505 RESID 388 (H): CA 56.212 56.212 58.565 -2.353 RESID 388 (H): CB 31.774 31.774 31.158 0.616 RESID 388 (H): H 7.385 7.385 7.796 -0.411 RESID 389 (T): N 117.899 117.899 114.105 3.794 RESID 389 (T): HA 3.733 3.733 4.377 -0.644 RESID 389 (T): C 181.155 181.155 173.987 7.168 RESID 389 (T): CA 61.844 61.844 64.231 -2.387 RESID 389 (T): CB 70.285 70.285 67.568 2.717 RESID 389 (T): H 7.133 7.133 8.017 -0.884 RESID 390 (P): HA 4.192 4.192 4.363 -0.171 RESID 390 (P): CA 61.509 61.509 63.971 -2.462 RESID 390 (P): CB 30.773 30.773 30.345 0.428 RESID 391 (P): HA 4.220 4.220 4.367 -0.147 RESID 391 (P): C 175.949 175.949 176.262 -0.313 RESID 391 (P): CA 63.032 63.032 62.860 0.172 RESID 391 (P): CB 31.983 31.983 32.204 -0.221 RESID 392 (G): N 109.626 109.626 107.228 2.398 RESID 392 (G): C 179.223 179.223 172.883 6.340 RESID 392 (G): CA 45.359 45.359 44.633 0.726 RESID 392 (G): H 8.367 8.367 7.897 0.470 RESID 393 (S): N 115.675 115.675 115.766 -0.091 RESID 393 (S): HA 4.354 4.354 4.836 -0.482 RESID 393 (S): C 179.569 179.569 174.535 5.034 RESID 393 (S): CA 58.521 58.521 57.885 0.636 RESID 393 (S): CB 63.913 63.913 63.816 0.097 RESID 393 (S): H 8.022 8.022 8.320 -0.298 N HA C CA CB H RESID 318 (I): 2.019 0.030 4.276 -3.277 2.636 -0.498 RESID 319 (P): ----- -0.352 ----- -0.029 -0.241 ----- RESID 320 (P): ----- -0.408 0.548 0.099 -0.287 ----- RESID 321 (A): -1.544 -0.101 -0.829 1.037 -0.673 0.268 RESID 322 (R): -2.715 -0.155 1.167 0.480 0.445 -0.078 RESID 323 (W): -8.704 -0.335 1.806 2.902 1.796 -0.729 RESID 324 (K): 3.287 0.042 3.805 -0.463 0.228 -0.028 RESID 325 (L): 1.366 -0.207 0.540 -0.859 1.480 -0.536 RESID 326 (T): 0.155 -0.666 6.538 1.003 -0.352 0.263 RESID 327 (C): 5.895 -0.711 -0.530 -0.519 2.445 -0.792 RESID 328 (Y): 9.848 -0.275 2.235 -0.420 -0.863 0.500 RESID 329 (L): 3.495 -0.425 0.045 1.270 0.711 0.707 RESID 330 (C): 2.400 -0.021 4.985 2.226 0.703 0.494 RESID 331 (K): -2.662 -0.677 2.548 1.258 -2.695 -0.569 RESID 332 (Q): -0.967 -0.063 2.226 -0.307 0.080 0.376 RESID 333 (K): 6.839 -0.233 -0.435 1.066 0.016 0.099 RESID 334 (G): -2.689 ----- 6.426 0.386 ----- 0.055 RESID 335 (V): -7.339 -0.073 1.264 -1.336 0.722 -0.399 RESID 336 (G): 1.878 ----- 6.631 -1.810 ----- -0.292 RESID 337 (A): -0.101 -0.596 0.008 1.189 -1.012 0.425 RESID 338 (S): 1.880 -0.077 7.730 -0.114 0.155 0.065 RESID 339 (I): -2.743 -0.201 7.742 0.697 -0.010 -0.364 RESID 340 (Q): -4.809 -0.498 4.683 -0.702 0.232 -0.482 RESID 341 (C): -0.722 -0.714 2.073 2.027 4.199 -0.318 RESID 342 (H): -1.597 -0.201 ----- -0.087 -1.049 -0.101 RESID 343 (K): 7.765 0.026 0.497 -0.243 0.532 0.434 RESID 344 (A): 2.750 0.170 -2.478 -0.064 -0.236 -0.182 RESID 345 (N): -2.284 -0.712 4.762 -1.429 -0.941 -0.193 RESID 346 (C): 3.023 ----- 3.526 ----- ----- -0.507 RESID 347 (Y): ----- -0.050 3.746 -2.623 1.498 -0.185 RESID 348 (T): 6.416 -0.914 9.020 3.212 -2.458 0.652 RESID 349 (A): 2.517 -0.328 1.174 -1.012 2.069 0.124 RESID 350 (F): -6.352 0.502 4.225 -1.822 -1.183 -1.011 RESID 351 (H): 0.678 -0.088 -0.495 2.352 0.611 0.923 RESID 352 (V): 3.529 -0.217 -2.292 0.527 -0.226 0.049 RESID 353 (T): -4.132 -0.051 -1.434 -0.644 -0.835 0.139 RESID 354 (C): 2.156 -0.385 -0.928 0.834 3.366 -1.981 RESID 355 (A): 0.176 -0.616 -5.601 -0.198 1.162 0.458 RESID 356 (Q): 1.017 -0.033 -4.687 0.151 -0.457 0.205 RESID 357 (K): 1.473 -0.321 -2.726 0.978 -0.045 -0.044 RESID 358 (A): -1.573 -0.079 -2.049 -1.126 -0.023 -0.202 RESID 359 (G): -0.094 ----- 4.408 1.342 ----- -0.706 RESID 360 (L): 2.409 -0.930 0.852 1.999 -3.309 0.202 RESID 361 (Y): 2.997 -0.544 3.811 0.601 -1.036 0.544 RESID 362 (M): 2.131 0.356 4.639 0.772 0.828 -0.261 RESID 363 (K): -0.545 -0.157 3.228 -1.089 1.742 0.556 RESID 364 (M): 3.928 0.175 3.659 -1.603 ----- 0.038 RESID 365 (E): -1.350 ----- ----- ----- ----- -0.377 RESID 366 (P): ----- 0.435 0.421 -0.807 0.404 ----- RESID 367 (V): 3.312 -0.416 3.798 2.281 -0.903 -0.010 RESID 368 (K): 6.346 -0.227 1.975 0.777 -1.817 0.015 RESID 369 (E): 6.085 -0.316 3.297 -0.466 -1.437 -0.009 RESID 370 (L): 3.389 -0.552 0.679 -0.770 -0.145 -0.164 RESID 371 (T): -1.477 -0.095 2.924 -1.059 0.635 0.224 RESID 372 (G): 1.663 ----- 3.330 1.183 ----- 0.384 RESID 373 (G): -5.653 ----- 4.107 -0.132 ----- 0.220 RESID 374 (G): -1.531 ----- 5.855 0.580 ----- -0.216 RESID 375 (T): -1.933 0.022 4.425 -2.526 0.562 -0.051 RESID 376 (T): 1.167 -0.332 6.869 0.218 -0.740 -0.072 RESID 377 (F): -6.176 0.428 2.493 -2.174 1.098 -0.543 RESID 378 (S): -6.276 -0.242 7.670 -0.392 -0.480 -0.028 RESID 379 (V): -3.666 0.340 2.628 -0.257 0.630 -0.135 RESID 380 (R): 0.588 -0.148 2.556 0.094 1.320 0.301 RESID 381 (K): 0.005 0.167 2.200 0.615 -0.814 0.064 RESID 382 (T): -0.699 -0.442 8.963 0.427 1.575 0.257 RESID 383 (A): -2.324 0.696 2.942 -0.168 4.005 -0.282 RESID 384 (Y): -6.224 1.220 0.704 -1.159 3.123 0.053 RESID 385 (C): 3.289 0.160 2.358 0.045 0.952 1.370 RESID 386 (D): -4.808 -0.622 -1.852 0.904 -0.895 -0.656 RESID 387 (V): 2.604 -0.404 0.824 1.733 0.301 0.239 RESID 388 (H): 0.775 0.127 4.505 -2.353 0.616 -0.411 RESID 389 (T): 3.794 -0.644 7.168 -2.387 2.717 -0.884 RESID 390 (P): ----- -0.171 ----- -2.462 0.428 ----- RESID 391 (P): ----- -0.147 -0.313 0.172 -0.221 ----- RESID 392 (G): 2.398 ----- 6.340 0.726 ----- 0.470 RESID 393 (S): -0.091 -0.482 5.034 0.636 0.097 -0.298 DATA CS_STAT_INFO N RMS: 3.748 ppm Count: 71 Average Difference: -0.333 +/- 3.760 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 82 Average Difference: 0.185 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 4.005 ppm Count: 73 Average Difference: -2.555 +/- 3.105 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 75 Average Difference: -0.006 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 67 Average Difference: -0.288 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 72 Average Difference: 0.048 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 119.148 0.953 RESID 317 (N): HA 4.501 4.501 4.742 -0.241 RESID 317 (N): C 179.015 179.015 174.036 4.979 RESID 317 (N): CA 53.191 53.191 53.536 -0.345 RESID 317 (N): CB 38.650 38.650 39.763 -1.113 RESID 317 (N): H 8.415 8.415 8.518 -0.103 RESID 318 (I): N 122.869 122.869 120.687 2.182 RESID 318 (I): HA 4.250 4.250 4.618 -0.368 RESID 318 (I): C 179.506 179.506 174.085 5.421 RESID 318 (I): CA 58.332 58.332 59.557 -1.225 RESID 318 (I): CB 38.713 38.713 38.369 0.344 RESID 318 (I): H 7.924 7.924 7.925 -0.001 RESID 319 (P): HA 4.359 4.359 4.393 -0.034 RESID 319 (P): CA 61.487 61.487 64.472 -2.985 RESID 319 (P): CB 30.960 30.960 30.269 0.691 RESID 320 (P): HA 3.968 3.968 4.460 -0.492 RESID 320 (P): C 176.730 176.730 175.534 1.196 RESID 320 (P): CA 62.874 62.874 63.479 -0.605 RESID 320 (P): CB 31.948 31.948 32.520 -0.572 RESID 321 (A): N 123.469 123.469 125.387 -1.918 RESID 321 (A): HA 3.952 3.952 4.190 -0.238 RESID 321 (A): C 175.208 175.208 176.324 -1.116 RESID 321 (A): CA 52.876 52.876 51.617 1.259 RESID 321 (A): CB 18.896 18.896 19.590 -0.695 RESID 321 (A): H 8.108 8.108 8.098 0.010 RESID 322 (R): N 118.725 118.725 121.830 -3.105 RESID 322 (R): HA 3.943 3.943 4.089 -0.146 RESID 322 (R): C 176.870 176.870 175.949 0.921 RESID 322 (R): CA 56.737 56.737 56.090 0.646 RESID 322 (R): CB 30.230 30.230 29.908 0.322 RESID 322 (R): H 8.077 8.077 8.241 -0.164 RESID 323 (W): N 120.113 120.113 126.658 -6.545 RESID 323 (W): HA 4.471 4.471 4.891 -0.420 RESID 323 (W): C 177.322 177.322 175.357 1.965 RESID 323 (W): CA 57.143 57.143 52.635 4.508 RESID 323 (W): CB 29.192 29.192 27.528 1.664 RESID 323 (W): H 7.634 7.634 7.805 -0.171 RESID 324 (K): N 121.400 121.400 124.370 -2.970 RESID 324 (K): HA 3.951 3.951 4.543 -0.592 RESID 324 (K): C 179.457 179.457 175.649 3.808 RESID 324 (K): CA 56.502 56.502 56.106 0.396 RESID 324 (K): CB 32.867 32.867 31.667 1.200 RESID 324 (K): H 7.735 7.735 8.009 -0.274 RESID 325 (L): N 121.064 121.064 125.312 -4.248 RESID 325 (L): HA 4.141 4.141 4.634 -0.493 RESID 325 (L): C 176.781 176.781 175.044 1.737 RESID 325 (L): CA 54.574 54.574 55.472 -0.898 RESID 325 (L): CB 42.252 42.252 45.462 -3.210 RESID 325 (L): H 7.708 7.708 7.789 -0.081 RESID 326 (T): N 117.252 117.252 117.015 0.237 RESID 326 (T): HA 3.935 3.935 4.604 -0.669 RESID 326 (T): C 180.854 180.854 172.870 7.984 RESID 326 (T): CA 61.977 61.977 61.004 0.973 RESID 326 (T): CB 70.166 70.166 71.432 -1.266 RESID 326 (T): H 7.915 7.915 7.984 -0.069 RESID 327 (C): N 127.254 127.254 124.074 3.180 RESID 327 (C): HA 4.324 4.324 5.346 -1.022 RESID 327 (C): C 175.898 175.898 176.991 -1.093 RESID 327 (C): CA 57.928 57.928 56.694 1.234 RESID 327 (C): CB 31.298 31.298 28.561 2.736 RESID 327 (C): H 8.055 8.055 8.869 -0.814 RESID 328 (Y): N 129.752 129.752 125.892 3.860 RESID 328 (Y): HA 4.488 4.488 4.533 -0.045 RESID 328 (Y): C 178.625 178.625 176.303 2.322 RESID 328 (Y): CA 58.951 58.951 59.656 -0.705 RESID 328 (Y): CB 37.712 37.712 37.928 -0.216 RESID 328 (Y): H 9.082 9.082 8.744 0.338 RESID 329 (L): N 124.057 124.057 119.347 4.710 RESID 329 (L): HA 3.749 3.749 4.416 -0.667 RESID 329 (L): C 176.268 176.268 176.782 -0.514 RESID 329 (L): CA 56.514 56.514 54.602 1.912 RESID 329 (L): CB 42.975 42.975 42.104 0.871 RESID 329 (L): H 8.140 8.140 7.638 0.502 RESID 330 (C): N 117.734 117.734 116.764 0.970 RESID 330 (C): HA 4.741 4.741 4.827 -0.086 RESID 330 (C): C 177.769 177.769 172.869 4.900 RESID 330 (C): CA 58.459 58.459 57.389 1.070 RESID 330 (C): CB 30.918 30.918 31.554 -0.636 RESID 330 (C): H 7.971 7.971 7.180 0.791 RESID 331 (K): N 118.437 118.437 120.925 -2.488 RESID 331 (K): HA 3.980 3.980 4.524 -0.544 RESID 331 (K): C 178.178 178.178 175.209 2.969 RESID 331 (K): CA 57.520 57.520 56.442 1.078 RESID 331 (K): CB 29.278 29.278 31.718 -2.440 RESID 331 (K): H 7.842 7.842 8.460 -0.618 RESID 332 (Q): N 118.445 118.445 119.479 -1.034 RESID 332 (Q): HA 4.574 4.574 4.687 -0.113 RESID 332 (Q): C 177.619 177.619 173.950 3.669 RESID 332 (Q): CA 54.362 54.362 54.816 -0.454 RESID 332 (Q): CB 31.843 31.843 30.770 1.073 RESID 332 (Q): H 8.306 8.306 8.143 0.163 RESID 333 (K): N 122.851 122.851 118.338 4.513 RESID 333 (K): HA 4.222 4.222 4.516 -0.294 RESID 333 (K): C 175.456 175.456 175.760 -0.304 RESID 333 (K): CA 57.729 57.729 56.543 1.186 RESID 333 (K): CB 32.925 32.925 32.832 0.093 RESID 333 (K): H 8.545 8.545 8.234 0.311 RESID 334 (G): N 107.216 107.216 113.844 -6.628 RESID 334 (G): C 180.017 180.017 174.192 5.825 RESID 334 (G): CA 45.559 45.559 44.944 0.615 RESID 334 (G): H 8.348 8.348 8.594 -0.246 RESID 335 (V): N 117.437 117.437 120.130 -2.693 RESID 335 (V): HA 4.133 4.133 4.341 -0.208 RESID 335 (V): C 177.439 177.439 176.237 1.202 RESID 335 (V): CA 61.502 61.502 62.989 -1.487 RESID 335 (V): CB 33.563 33.563 32.478 1.085 RESID 335 (V): H 7.867 7.867 8.094 -0.227 RESID 336 (G): N 110.723 110.723 110.826 -0.103 RESID 336 (G): C 180.088 180.088 173.740 6.348 RESID 336 (G): CA 44.344 44.344 45.916 -1.572 RESID 336 (G): H 8.186 8.186 8.587 -0.401 RESID 337 (A): N 122.643 122.643 125.397 -2.754 RESID 337 (A): HA 4.193 4.193 4.835 -0.642 RESID 337 (A): C 175.274 175.274 175.925 -0.651 RESID 337 (A): CA 52.904 52.904 51.180 1.724 RESID 337 (A): CB 19.677 19.677 20.423 -0.746 RESID 337 (A): H 8.269 8.269 7.988 0.281 RESID 338 (S): N 117.644 117.644 116.223 1.421 RESID 338 (S): HA 4.775 4.775 5.241 -0.466 RESID 338 (S): C 180.923 180.923 173.271 7.652 RESID 338 (S): CA 57.406 57.406 57.025 0.381 RESID 338 (S): CB 65.388 65.388 65.863 -0.475 RESID 338 (S): H 8.415 8.415 8.378 0.037 RESID 339 (I): N 121.240 121.240 120.393 0.847 RESID 339 (I): HA 4.123 4.123 4.282 -0.159 RESID 339 (I): C 181.302 181.302 172.952 8.350 RESID 339 (I): CA 59.768 59.768 60.477 -0.709 RESID 339 (I): CB 41.252 41.252 40.726 0.526 RESID 339 (I): H 8.522 8.522 8.936 -0.414 RESID 340 (Q): N 120.384 120.384 123.930 -3.546 RESID 340 (Q): HA 4.335 4.335 4.936 -0.601 RESID 340 (Q): C 179.377 179.377 174.475 4.902 RESID 340 (Q): CA 53.739 53.739 54.468 -0.729 RESID 340 (Q): CB 32.179 32.179 32.614 -0.435 RESID 340 (Q): H 7.720 7.720 8.187 -0.467 RESID 341 (C): N 125.463 125.463 125.980 -0.517 RESID 341 (C): HA 4.036 4.036 4.997 -0.961 RESID 341 (C): C 178.269 178.269 176.327 1.942 RESID 341 (C): CA 60.992 60.992 58.546 2.446 RESID 341 (C): CB 32.346 32.346 28.057 4.289 RESID 341 (C): H 8.292 8.292 8.768 -0.476 RESID 342 (H): N 126.611 126.611 128.191 -1.580 RESID 342 (H): HA 4.128 4.128 4.344 -0.216 RESID 342 (H): CA 57.556 57.556 57.632 -0.076 RESID 342 (H): CB 29.945 29.945 31.072 -1.127 RESID 342 (H): H 8.722 8.722 8.805 -0.083 RESID 343 (K): N 124.049 124.049 117.016 7.033 RESID 343 (K): HA 3.940 3.940 3.868 0.072 RESID 343 (K): C 176.701 176.701 175.917 0.784 RESID 343 (K): CA 56.155 56.155 56.058 0.097 RESID 343 (K): CB 33.033 33.033 32.578 0.455 RESID 343 (K): H 8.567 8.567 7.969 0.598 RESID 344 (A): N 130.751 130.751 128.589 2.162 RESID 344 (A): HA 3.733 3.733 3.218 0.515 RESID 344 (A): C 175.302 175.302 177.538 -2.236 RESID 344 (A): CA 53.917 53.917 53.588 0.329 RESID 344 (A): CB 18.206 18.206 18.405 -0.200 RESID 344 (A): H 8.363 8.363 8.454 -0.091 RESID 345 (N): N 114.094 114.094 116.263 -2.169 RESID 345 (N): HA 3.885 3.885 4.618 -0.733 RESID 345 (N): C 181.195 181.195 176.411 4.784 RESID 345 (N): CA 53.606 53.606 54.890 -1.284 RESID 345 (N): CB 37.443 37.443 38.786 -1.343 RESID 345 (N): H 8.292 8.292 8.438 -0.146 RESID 346 (C): N 121.417 121.417 118.525 2.892 RESID 346 (C): C 178.723 178.723 175.798 2.925 RESID 346 (C): H 7.283 7.283 7.719 -0.436 RESID 347 (Y): HA 4.212 4.212 4.294 -0.082 RESID 347 (Y): C 178.156 178.156 174.380 3.776 RESID 347 (Y): CA 56.478 56.478 58.958 -2.480 RESID 347 (Y): CB 37.446 37.446 35.836 1.610 RESID 347 (Y): H 7.923 7.923 8.115 -0.192 RESID 348 (T): N 122.674 122.674 116.197 6.477 RESID 348 (T): HA 3.806 3.806 4.717 -0.911 RESID 348 (T): C 182.343 182.343 173.178 9.165 RESID 348 (T): CA 64.932 64.932 61.550 3.382 RESID 348 (T): CB 68.772 68.772 70.858 -2.086 RESID 348 (T): H 8.421 8.421 7.854 0.567 RESID 349 (A): N 130.177 130.177 127.495 2.682 RESID 349 (A): HA 4.967 4.967 5.405 -0.438 RESID 349 (A): C 176.955 176.955 175.706 1.249 RESID 349 (A): CA 49.997 49.997 50.736 -0.739 RESID 349 (A): CB 23.467 23.467 21.696 1.771 RESID 349 (A): H 8.856 8.856 8.934 -0.078 RESID 350 (F): N 113.053 113.053 118.489 -5.436 RESID 350 (F): HA 5.525 5.525 4.808 0.717 RESID 350 (F): C 177.894 177.894 173.214 4.680 RESID 350 (F): CA 53.625 53.625 56.318 -2.693 RESID 350 (F): CB 39.459 39.459 40.553 -1.094 RESID 350 (F): H 7.912 7.912 8.974 -1.062 RESID 351 (H): N 118.497 118.497 119.286 -0.789 RESID 351 (H): HA 4.892 4.892 5.011 -0.119 RESID 351 (H): C 176.371 176.371 176.552 -0.181 RESID 351 (H): CA 58.019 58.019 55.148 2.871 RESID 351 (H): CB 31.716 31.716 30.838 0.878 RESID 351 (H): H 9.335 9.335 8.315 1.020 RESID 352 (V): N 124.407 124.407 121.852 2.555 RESID 352 (V): HA 3.476 3.476 3.746 -0.270 RESID 352 (V): C 175.305 175.305 177.966 -2.661 RESID 352 (V): CA 67.359 67.359 66.814 0.545 RESID 352 (V): CB 31.627 31.627 31.346 0.281 RESID 352 (V): H 8.654 8.654 8.549 0.105 RESID 353 (T): N 111.166 111.166 115.672 -4.506 RESID 353 (T): HA 3.997 3.997 4.137 -0.140 RESID 353 (T): C 175.010 175.010 176.658 -1.648 RESID 353 (T): CA 65.008 65.008 64.887 0.121 RESID 353 (T): CB 67.830 67.830 68.407 -0.577 RESID 353 (T): H 8.370 8.370 8.256 0.114 RESID 354 (C): N 120.975 120.975 119.734 1.241 RESID 354 (C): HA 3.762 3.762 4.304 -0.542 RESID 354 (C): C 175.912 175.912 176.997 -1.085 RESID 354 (C): CA 63.372 63.372 62.518 0.854 RESID 354 (C): CB 29.076 29.076 25.904 3.172 RESID 354 (C): H 6.668 6.668 8.495 -1.827 RESID 355 (A): N 123.247 123.247 123.164 0.083 RESID 355 (A): HA 3.511 3.511 4.154 -0.643 RESID 355 (A): C 174.031 174.031 179.605 -5.574 RESID 355 (A): CA 55.045 55.045 55.214 -0.169 RESID 355 (A): CB 19.962 19.962 18.821 1.141 RESID 355 (A): H 8.481 8.481 8.029 0.452 RESID 356 (Q): N 118.150 118.150 117.562 0.588 RESID 356 (Q): HA 4.003 4.003 4.045 -0.042 RESID 356 (Q): C 173.755 173.755 178.486 -4.731 RESID 356 (Q): CA 58.728 58.728 58.486 0.242 RESID 356 (Q): CB 28.196 28.196 28.844 -0.648 RESID 356 (Q): H 8.055 8.055 7.873 0.182 RESID 357 (K): N 120.248 120.248 118.195 2.053 RESID 357 (K): HA 3.866 3.866 4.230 -0.364 RESID 357 (K): C 175.624 175.624 178.136 -2.512 RESID 357 (K): CA 58.989 58.989 57.791 1.198 RESID 357 (K): CB 32.377 32.377 32.517 -0.140 RESID 357 (K): H 7.628 7.628 7.856 -0.228 RESID 358 (A): N 118.343 118.343 120.187 -1.844 RESID 358 (A): HA 4.138 4.138 4.283 -0.145 RESID 358 (A): C 176.132 176.132 178.334 -2.202 RESID 358 (A): CA 52.263 52.263 53.192 -0.929 RESID 358 (A): CB 19.690 19.690 19.618 0.072 RESID 358 (A): H 7.558 7.558 7.701 -0.143 RESID 359 (G): N 107.058 107.058 107.256 -0.198 RESID 359 (G): C 178.221 178.221 173.699 4.522 RESID 359 (G): CA 46.323 46.323 44.929 1.394 RESID 359 (G): H 7.481 7.481 8.187 -0.706 RESID 360 (L): N 118.335 118.335 116.135 2.200 RESID 360 (L): HA 4.002 4.002 4.927 -0.925 RESID 360 (L): C 176.917 176.917 176.143 0.774 RESID 360 (L): CA 54.926 54.926 52.733 2.193 RESID 360 (L): CB 39.949 39.949 43.058 -3.109 RESID 360 (L): H 7.502 7.502 7.271 0.231 RESID 361 (Y): N 124.191 124.191 120.169 4.022 RESID 361 (Y): HA 4.024 4.024 4.524 -0.500 RESID 361 (Y): C 178.584 178.584 175.041 3.543 RESID 361 (Y): CA 59.385 59.385 58.990 0.395 RESID 361 (Y): CB 39.068 39.068 39.864 -0.795 RESID 361 (Y): H 9.307 9.307 8.679 0.628 RESID 362 (M): N 127.473 127.473 126.201 1.272 RESID 362 (M): HA 4.953 4.953 4.700 0.253 RESID 362 (M): C 179.342 179.342 174.463 4.879 RESID 362 (M): CA 54.918 54.918 54.400 0.518 RESID 362 (M): CB 35.857 35.857 35.859 -0.002 RESID 362 (M): H 7.575 7.575 7.665 -0.090 RESID 363 (K): N 124.429 124.429 124.588 -0.159 RESID 363 (K): HA 4.339 4.339 4.697 -0.358 RESID 363 (K): C 178.541 178.541 175.079 3.462 RESID 363 (K): CA 54.939 54.939 55.485 -0.546 RESID 363 (K): CB 35.977 35.977 35.705 0.272 RESID 363 (K): H 8.575 8.575 9.163 -0.588 RESID 364 (M): N 123.350 123.350 120.784 2.566 RESID 364 (M): HA 4.801 4.801 4.611 0.190 RESID 364 (M): C 178.016 178.016 175.129 2.887 RESID 364 (M): CA 54.111 54.111 55.166 -1.055 RESID 364 (M): H 8.484 8.484 8.542 -0.058 RESID 365 (E): N 121.319 121.319 124.273 -2.954 RESID 365 (E): H 8.193 8.193 8.337 -0.144 RESID 366 (P): HA 4.665 4.665 4.584 0.081 RESID 366 (P): C 176.742 176.742 176.179 0.563 RESID 366 (P): CA 62.524 62.524 62.445 0.079 RESID 366 (P): CB 32.125 32.125 32.221 -0.096 RESID 367 (V): N 122.754 122.754 120.460 2.294 RESID 367 (V): HA 4.105 4.105 4.368 -0.263 RESID 367 (V): C 178.435 178.435 175.317 3.118 RESID 367 (V): CA 61.529 61.529 59.823 1.706 RESID 367 (V): CB 34.057 34.057 33.810 0.247 RESID 367 (V): H 8.509 8.509 8.622 -0.113 RESID 368 (K): N 126.381 126.381 123.578 2.803 RESID 368 (K): HA 4.180 4.180 5.346 -1.166 RESID 368 (K): C 177.499 177.499 175.503 1.996 RESID 368 (K): CA 56.047 56.047 55.297 0.750 RESID 368 (K): CB 33.313 33.313 33.070 0.243 RESID 368 (K): H 8.379 8.379 8.372 0.007 RESID 369 (E): N 123.927 123.927 124.492 -0.565 RESID 369 (E): HA 4.246 4.246 4.391 -0.145 RESID 369 (E): C 177.861 177.861 175.099 2.762 RESID 369 (E): CA 55.596 55.596 56.571 -0.975 RESID 369 (E): CB 31.289 31.289 32.294 -1.005 RESID 369 (E): H 8.355 8.355 8.542 -0.187 RESID 370 (L): N 124.406 124.406 118.472 5.934 RESID 370 (L): HA 4.356 4.356 4.653 -0.297 RESID 370 (L): C 176.026 176.026 175.714 0.312 RESID 370 (L): CA 55.223 55.223 55.238 -0.015 RESID 370 (L): CB 42.061 42.061 41.412 0.649 RESID 370 (L): H 8.419 8.419 8.496 -0.077 RESID 371 (T): N 114.722 114.722 113.748 0.974 RESID 371 (T): HA 4.306 4.306 4.458 -0.152 RESID 371 (T): C 178.158 178.158 174.559 3.599 RESID 371 (T): CA 61.196 61.196 62.282 -1.086 RESID 371 (T): CB 70.416 70.416 70.618 -0.202 RESID 371 (T): H 7.966 7.966 7.408 0.558 RESID 372 (G): N 111.711 111.711 113.531 -1.820 RESID 372 (G): C 178.512 178.512 173.945 4.567 RESID 372 (G): CA 46.227 46.227 46.079 0.148 RESID 372 (G): H 8.565 8.565 8.542 0.023 RESID 373 (G): N 108.771 108.771 108.853 -0.082 RESID 373 (G): C 178.999 178.999 174.931 4.068 RESID 373 (G): CA 45.287 45.287 45.741 -0.454 RESID 373 (G): H 8.227 8.227 8.116 0.111 RESID 374 (G): N 108.901 108.901 110.397 -1.496 RESID 374 (G): C 179.721 179.721 173.805 5.916 RESID 374 (G): CA 44.987 44.987 44.992 -0.006 RESID 374 (G): H 7.876 7.876 8.310 -0.434 RESID 375 (T): N 114.505 114.505 116.191 -1.686 RESID 375 (T): HA 4.450 4.450 4.436 0.014 RESID 375 (T): C 178.997 178.997 173.680 5.317 RESID 375 (T): CA 61.900 61.900 61.865 0.035 RESID 375 (T): CB 70.047 70.047 68.678 1.369 RESID 375 (T): H 8.112 8.112 7.913 0.199 RESID 376 (T): N 118.054 118.054 120.709 -2.655 RESID 376 (T): HA 4.302 4.302 3.750 0.552 RESID 376 (T): C 180.403 180.403 173.730 6.673 RESID 376 (T): CA 61.114 61.114 65.480 -4.366 RESID 376 (T): CB 70.422 70.422 67.167 3.255 RESID 376 (T): H 8.259 8.259 8.319 -0.060 RESID 377 (F): N 122.009 122.009 122.222 -0.213 RESID 377 (F): HA 4.910 4.910 5.017 -0.107 RESID 377 (F): C 177.972 177.972 175.341 2.631 RESID 377 (F): CA 57.227 57.227 56.300 0.927 RESID 377 (F): CB 40.873 40.873 38.868 2.005 RESID 377 (F): H 8.351 8.351 7.420 0.931 RESID 378 (S): N 117.853 117.853 117.670 0.183 RESID 378 (S): HA 4.493 4.493 4.852 -0.359 RESID 378 (S): C 180.063 180.063 172.605 7.458 RESID 378 (S): CA 57.276 57.276 57.715 -0.439 RESID 378 (S): CB 64.612 64.612 67.071 -2.459 RESID 378 (S): H 8.519 8.519 8.581 -0.062 RESID 379 (V): N 120.162 120.162 119.975 0.187 RESID 379 (V): HA 4.441 4.441 4.336 0.105 RESID 379 (V): C 178.192 178.192 175.199 2.993 RESID 379 (V): CA 61.369 61.369 61.169 0.200 RESID 379 (V): CB 33.944 33.944 34.290 -0.346 RESID 379 (V): H 8.277 8.277 8.381 -0.104 RESID 380 (R): N 126.538 126.538 125.013 1.525 RESID 380 (R): HA 4.430 4.430 4.752 -0.322 RESID 380 (R): C 177.524 177.524 174.949 2.575 RESID 380 (R): CA 54.744 54.744 54.738 0.006 RESID 380 (R): CB 32.635 32.635 31.411 1.224 RESID 380 (R): H 8.727 8.727 8.401 0.326 RESID 381 (K): N 126.485 126.485 127.323 -0.838 RESID 381 (K): HA 4.613 4.613 4.611 0.002 RESID 381 (K): C 178.050 178.050 175.976 2.074 RESID 381 (K): CA 56.325 56.325 55.842 0.483 RESID 381 (K): CB 33.149 33.149 33.142 0.007 RESID 381 (K): H 8.636 8.636 8.573 0.063 RESID 382 (T): N 120.767 120.767 122.423 -1.656 RESID 382 (T): HA 3.791 3.791 4.402 -0.611 RESID 382 (T): C 181.578 181.578 172.432 9.146 RESID 382 (T): CA 61.703 61.703 61.795 -0.092 RESID 382 (T): CB 70.771 70.771 71.053 -0.282 RESID 382 (T): H 8.544 8.544 7.938 0.606 RESID 383 (A): N 126.390 126.390 127.057 -0.667 RESID 383 (A): HA 5.358 5.358 4.837 0.521 RESID 383 (A): C 178.931 178.931 175.504 3.427 RESID 383 (A): CA 50.669 50.669 51.240 -0.571 RESID 383 (A): CB 24.682 24.682 21.949 2.733 RESID 383 (A): H 7.981 7.981 8.235 -0.254 RESID 384 (Y): N 116.182 116.182 121.010 -4.828 RESID 384 (Y): HA 5.920 5.920 4.820 1.100 RESID 384 (Y): C 177.384 177.384 176.330 1.054 RESID 384 (Y): CA 56.234 56.234 56.882 -0.648 RESID 384 (Y): CB 43.201 43.201 40.196 3.005 RESID 384 (Y): H 7.899 7.899 7.872 0.027 RESID 385 (C): N 121.146 121.146 118.582 2.564 RESID 385 (C): HA 4.312 4.312 4.001 0.311 RESID 385 (C): C 178.543 178.543 176.303 2.240 RESID 385 (C): CA 58.293 58.293 58.418 -0.125 RESID 385 (C): CB 29.815 29.815 28.781 1.034 RESID 385 (C): H 9.855 9.855 8.574 1.281 RESID 386 (D): N 115.334 115.334 121.097 -5.763 RESID 386 (D): HA 3.946 3.946 4.467 -0.521 RESID 386 (D): C 175.510 175.510 177.068 -1.558 RESID 386 (D): CA 57.118 57.118 56.227 0.891 RESID 386 (D): CB 40.495 40.495 41.152 -0.657 RESID 386 (D): H 7.657 7.657 8.154 -0.497 RESID 387 (V): N 119.872 119.872 112.445 7.427 RESID 387 (V): HA 3.579 3.579 4.105 -0.526 RESID 387 (V): C 176.437 176.437 175.586 0.851 RESID 387 (V): CA 64.272 64.272 61.767 2.505 RESID 387 (V): CB 31.798 31.798 30.693 1.105 RESID 387 (V): H 7.601 7.601 7.349 0.252 RESID 388 (H): N 119.244 119.244 118.212 1.032 RESID 388 (H): HA 4.632 4.632 4.557 0.075 RESID 388 (H): C 180.644 180.644 176.072 4.572 RESID 388 (H): CA 56.212 56.212 58.356 -2.144 RESID 388 (H): CB 31.774 31.774 31.441 0.333 RESID 388 (H): H 7.385 7.385 7.587 -0.202 RESID 389 (T): N 117.899 117.899 113.647 4.252 RESID 389 (T): HA 3.733 3.733 4.462 -0.729 RESID 389 (T): C 181.155 181.155 173.885 7.270 RESID 389 (T): CA 61.844 61.844 63.696 -1.852 RESID 389 (T): CB 70.285 70.285 67.633 2.652 RESID 389 (T): H 7.133 7.133 7.995 -0.862 RESID 390 (P): HA 4.192 4.192 4.405 -0.213 RESID 390 (P): CA 61.509 61.509 64.091 -2.582 RESID 390 (P): CB 30.773 30.773 30.012 0.761 RESID 391 (P): HA 4.220 4.220 4.375 -0.155 RESID 391 (P): C 175.949 175.949 176.944 -0.995 RESID 391 (P): CA 63.032 63.032 62.664 0.368 RESID 391 (P): CB 31.983 31.983 31.889 0.094 RESID 392 (G): N 109.626 109.626 107.842 1.784 RESID 392 (G): C 179.223 179.223 173.833 5.390 RESID 392 (G): CA 45.359 45.359 44.513 0.846 RESID 392 (G): H 8.367 8.367 8.036 0.331 RESID 393 (S): N 115.675 115.675 116.758 -1.083 RESID 393 (S): HA 4.354 4.354 4.727 -0.373 RESID 393 (S): C 179.569 179.569 174.661 4.908 RESID 393 (S): CA 58.521 58.521 57.663 0.858 RESID 393 (S): CB 63.913 63.913 62.942 0.971 RESID 393 (S): H 8.022 8.022 8.325 -0.303 N HA C CA CB H RESID 318 (I): 2.182 -0.368 5.421 -1.225 0.344 -0.001 RESID 319 (P): ----- -0.034 ----- -2.985 0.691 ----- RESID 320 (P): ----- -0.492 1.196 -0.605 -0.572 ----- RESID 321 (A): -1.918 -0.238 -1.116 1.259 -0.695 0.010 RESID 322 (R): -3.105 -0.146 0.921 0.646 0.322 -0.164 RESID 323 (W): -6.545 -0.420 1.965 4.508 1.664 -0.171 RESID 324 (K): -2.970 -0.592 3.808 0.396 1.200 -0.274 RESID 325 (L): -4.248 -0.493 1.737 -0.898 -3.210 -0.081 RESID 326 (T): 0.237 -0.669 7.984 0.973 -1.266 -0.069 RESID 327 (C): 3.180 -1.022 -1.093 1.234 2.736 -0.814 RESID 328 (Y): 3.860 -0.045 2.322 -0.705 -0.216 0.338 RESID 329 (L): 4.710 -0.667 -0.514 1.912 0.871 0.502 RESID 330 (C): 0.970 -0.086 4.900 1.070 -0.636 0.791 RESID 331 (K): -2.488 -0.544 2.969 1.078 -2.440 -0.618 RESID 332 (Q): -1.034 -0.113 3.669 -0.454 1.073 0.163 RESID 333 (K): 4.513 -0.294 -0.304 1.186 0.093 0.311 RESID 334 (G): -6.628 ----- 5.825 0.615 ----- -0.246 RESID 335 (V): -2.693 -0.208 1.202 -1.487 1.085 -0.227 RESID 336 (G): -0.103 ----- 6.348 -1.572 ----- -0.401 RESID 337 (A): -2.754 -0.642 -0.651 1.724 -0.746 0.281 RESID 338 (S): 1.421 -0.466 7.652 0.381 -0.475 0.037 RESID 339 (I): 0.847 -0.159 8.350 -0.709 0.526 -0.414 RESID 340 (Q): -3.546 -0.601 4.902 -0.729 -0.435 -0.467 RESID 341 (C): -0.517 -0.961 1.942 2.446 4.289 -0.476 RESID 342 (H): -1.580 -0.216 ----- -0.076 -1.127 -0.083 RESID 343 (K): 7.033 0.072 0.784 0.097 0.455 0.598 RESID 344 (A): 2.162 0.515 -2.236 0.329 -0.200 -0.091 RESID 345 (N): -2.169 -0.733 4.784 -1.284 -1.343 -0.146 RESID 346 (C): 2.892 ----- 2.925 ----- ----- -0.436 RESID 347 (Y): ----- -0.082 3.776 -2.480 1.610 -0.192 RESID 348 (T): 6.477 -0.911 9.165 3.382 -2.086 0.567 RESID 349 (A): 2.682 -0.438 1.249 -0.739 1.771 -0.078 RESID 350 (F): -5.436 0.717 4.680 -2.693 -1.094 -1.062 RESID 351 (H): -0.789 -0.119 -0.181 2.871 0.878 1.020 RESID 352 (V): 2.555 -0.270 -2.661 0.545 0.281 0.105 RESID 353 (T): -4.506 -0.140 -1.648 0.121 -0.577 0.114 RESID 354 (C): 1.241 -0.542 -1.085 0.854 3.172 -1.827 RESID 355 (A): 0.083 -0.643 -5.574 -0.169 1.141 0.452 RESID 356 (Q): 0.588 -0.042 -4.731 0.242 -0.648 0.182 RESID 357 (K): 2.053 -0.364 -2.512 1.198 -0.140 -0.228 RESID 358 (A): -1.844 -0.145 -2.202 -0.929 0.072 -0.143 RESID 359 (G): -0.198 ----- 4.522 1.394 ----- -0.706 RESID 360 (L): 2.200 -0.925 0.774 2.193 -3.109 0.231 RESID 361 (Y): 4.022 -0.500 3.543 0.395 -0.795 0.628 RESID 362 (M): 1.272 0.253 4.879 0.518 -0.002 -0.090 RESID 363 (K): -0.159 -0.358 3.462 -0.546 0.272 -0.588 RESID 364 (M): 2.566 0.190 2.887 -1.055 ----- -0.058 RESID 365 (E): -2.954 ----- ----- ----- ----- -0.144 RESID 366 (P): ----- 0.081 0.563 0.079 -0.096 ----- RESID 367 (V): 2.294 -0.263 3.118 1.706 0.247 -0.113 RESID 368 (K): 2.803 -1.166 1.996 0.750 0.243 0.007 RESID 369 (E): -0.565 -0.145 2.762 -0.975 -1.005 -0.187 RESID 370 (L): 5.934 -0.297 0.312 -0.015 0.649 -0.077 RESID 371 (T): 0.974 -0.152 3.599 -1.086 -0.202 0.558 RESID 372 (G): -1.820 ----- 4.567 0.148 ----- 0.023 RESID 373 (G): -0.082 ----- 4.068 -0.454 ----- 0.111 RESID 374 (G): -1.496 ----- 5.916 -0.006 ----- -0.434 RESID 375 (T): -1.686 0.014 5.317 0.035 1.369 0.199 RESID 376 (T): -2.655 0.552 6.673 -4.366 3.255 -0.060 RESID 377 (F): -0.213 -0.107 2.631 0.927 2.005 0.931 RESID 378 (S): 0.183 -0.359 7.458 -0.439 -2.459 -0.062 RESID 379 (V): 0.187 0.105 2.993 0.200 -0.346 -0.104 RESID 380 (R): 1.525 -0.322 2.575 0.006 1.224 0.326 RESID 381 (K): -0.838 0.002 2.074 0.483 0.007 0.063 RESID 382 (T): -1.656 -0.611 9.146 -0.092 -0.282 0.606 RESID 383 (A): -0.667 0.521 3.427 -0.571 2.733 -0.254 RESID 384 (Y): -4.828 1.100 1.054 -0.648 3.005 0.027 RESID 385 (C): 2.564 0.311 2.240 -0.125 1.034 1.281 RESID 386 (D): -5.763 -0.521 -1.558 0.891 -0.657 -0.497 RESID 387 (V): 7.427 -0.526 0.851 2.505 1.105 0.252 RESID 388 (H): 1.032 0.075 4.572 -2.144 0.333 -0.202 RESID 389 (T): 4.252 -0.729 7.270 -1.852 2.652 -0.862 RESID 390 (P): ----- -0.213 ----- -2.582 0.761 ----- RESID 391 (P): ----- -0.155 -0.995 0.368 0.094 ----- RESID 392 (G): 1.784 ----- 5.390 0.846 ----- 0.331 RESID 393 (S): -1.083 -0.373 4.908 0.858 0.971 -0.303 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 71 Average Difference: -0.143 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 82 Average Difference: 0.224 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 4.114 ppm Count: 73 Average Difference: -2.629 +/- 3.185 ppm DATA CS_STAT_INFO CA RMS: 1.450 ppm Count: 75 Average Difference: -0.084 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 67 Average Difference: -0.273 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 72 Average Difference: 0.035 +/- 0.479 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 317 (N): N 120.101 120.101 118.776 1.325 RESID 317 (N): HA 4.501 4.501 4.527 -0.026 RESID 317 (N): C 179.015 179.015 174.220 4.795 RESID 317 (N): CA 53.191 53.191 53.464 -0.273 RESID 317 (N): CB 38.650 38.650 37.619 1.031 RESID 317 (N): H 8.415 8.415 8.515 -0.100 RESID 318 (I): N 122.869 122.869 118.626 4.243 RESID 318 (I): HA 4.250 4.250 4.098 0.152 RESID 318 (I): C 179.506 179.506 175.771 3.735 RESID 318 (I): CA 58.332 58.332 62.474 -4.142 RESID 318 (I): CB 38.713 38.713 37.067 1.646 RESID 318 (I): H 7.924 7.924 8.056 -0.132 RESID 319 (P): HA 4.359 4.359 4.384 -0.025 RESID 319 (P): CA 61.487 61.487 64.179 -2.692 RESID 319 (P): CB 30.960 30.960 29.840 1.120 RESID 320 (P): HA 3.968 3.968 4.511 -0.543 RESID 320 (P): C 176.730 176.730 175.548 1.182 RESID 320 (P): CA 62.874 62.874 62.416 0.458 RESID 320 (P): CB 31.948 31.948 32.690 -0.742 RESID 321 (A): N 123.469 123.469 123.068 0.401 RESID 321 (A): HA 3.952 3.952 4.323 -0.371 RESID 321 (A): C 175.208 175.208 177.623 -2.415 RESID 321 (A): CA 52.876 52.876 52.092 0.784 RESID 321 (A): CB 18.896 18.896 19.079 -0.183 RESID 321 (A): H 8.108 8.108 8.218 -0.110 RESID 322 (R): N 118.725 118.725 120.230 -1.505 RESID 322 (R): HA 3.943 3.943 4.441 -0.498 RESID 322 (R): C 176.870 176.870 176.184 0.686 RESID 322 (R): CA 56.737 56.737 56.973 -0.236 RESID 322 (R): CB 30.230 30.230 30.305 -0.075 RESID 322 (R): H 8.077 8.077 8.419 -0.343 RESID 323 (W): N 120.113 120.113 119.248 0.865 RESID 323 (W): HA 4.471 4.471 4.417 0.055 RESID 323 (W): C 177.322 177.322 175.317 2.005 RESID 323 (W): CA 57.143 57.143 57.345 -0.202 RESID 323 (W): CB 29.192 29.192 27.325 1.867 RESID 323 (W): H 7.634 7.634 8.384 -0.750 RESID 324 (K): N 121.400 121.400 120.840 0.560 RESID 324 (K): HA 3.951 3.951 4.513 -0.562 RESID 324 (K): C 179.457 179.457 175.106 4.351 RESID 324 (K): CA 56.502 56.502 55.972 0.530 RESID 324 (K): CB 32.867 32.867 32.685 0.182 RESID 324 (K): H 7.735 7.735 7.984 -0.249 RESID 325 (L): N 121.064 121.064 123.939 -2.875 RESID 325 (L): HA 4.141 4.141 4.581 -0.440 RESID 325 (L): C 176.781 176.781 175.220 1.561 RESID 325 (L): CA 54.574 54.574 55.119 -0.545 RESID 325 (L): CB 42.252 42.252 43.510 -1.258 RESID 325 (L): H 7.708 7.708 8.430 -0.722 RESID 326 (T): N 117.252 117.252 117.102 0.150 RESID 326 (T): HA 3.935 3.935 4.578 -0.643 RESID 326 (T): C 180.854 180.854 174.234 6.620 RESID 326 (T): CA 61.977 61.977 61.452 0.525 RESID 326 (T): CB 70.166 70.166 70.728 -0.562 RESID 326 (T): H 7.915 7.915 8.054 -0.139 RESID 327 (C): N 127.254 127.254 124.538 2.716 RESID 327 (C): HA 4.324 4.324 4.803 -0.479 RESID 327 (C): C 175.898 175.898 176.980 -1.082 RESID 327 (C): CA 57.928 57.928 58.086 -0.157 RESID 327 (C): CB 31.298 31.298 27.310 3.988 RESID 327 (C): H 8.055 8.055 8.629 -0.574 RESID 328 (Y): N 129.752 129.752 126.871 2.881 RESID 328 (Y): HA 4.488 4.488 4.358 0.130 RESID 328 (Y): C 178.625 178.625 176.374 2.251 RESID 328 (Y): CA 58.951 58.951 59.882 -0.931 RESID 328 (Y): CB 37.712 37.712 37.834 -0.122 RESID 328 (Y): H 9.082 9.082 8.594 0.488 RESID 329 (L): N 124.057 124.057 118.999 5.058 RESID 329 (L): HA 3.749 3.749 4.403 -0.654 RESID 329 (L): C 176.268 176.268 176.891 -0.623 RESID 329 (L): CA 56.514 56.514 54.660 1.854 RESID 329 (L): CB 42.975 42.975 42.193 0.782 RESID 329 (L): H 8.140 8.140 7.454 0.686 RESID 330 (C): N 117.734 117.734 116.654 1.080 RESID 330 (C): HA 4.741 4.741 4.739 0.002 RESID 330 (C): C 177.769 177.769 172.986 4.783 RESID 330 (C): CA 58.459 58.459 57.719 0.740 RESID 330 (C): CB 30.918 30.918 31.469 -0.551 RESID 330 (C): H 7.971 7.971 7.495 0.476 RESID 331 (K): N 118.437 118.437 119.675 -1.238 RESID 331 (K): HA 3.980 3.980 4.443 -0.463 RESID 331 (K): C 178.178 178.178 175.416 2.762 RESID 331 (K): CA 57.520 57.520 56.494 1.026 RESID 331 (K): CB 29.278 29.278 32.888 -3.610 RESID 331 (K): H 7.842 7.842 8.397 -0.555 RESID 332 (Q): N 118.445 118.445 118.587 -0.142 RESID 332 (Q): HA 4.574 4.574 4.518 0.056 RESID 332 (Q): C 177.619 177.619 174.785 2.834 RESID 332 (Q): CA 54.362 54.362 54.895 -0.533 RESID 332 (Q): CB 31.843 31.843 29.303 2.540 RESID 332 (Q): H 8.306 8.306 8.042 0.264 RESID 333 (K): N 122.851 122.851 125.158 -2.307 RESID 333 (K): HA 4.222 4.222 4.050 0.172 RESID 333 (K): C 175.456 175.456 176.619 -1.163 RESID 333 (K): CA 57.729 57.729 57.113 0.616 RESID 333 (K): CB 32.925 32.925 31.749 1.176 RESID 333 (K): H 8.545 8.545 8.702 -0.157 RESID 334 (G): N 107.216 107.216 113.916 -6.700 RESID 334 (G): C 180.017 180.017 173.160 6.857 RESID 334 (G): CA 45.559 45.559 44.443 1.116 RESID 334 (G): H 8.348 8.348 8.502 -0.154 RESID 335 (V): N 117.437 117.437 121.774 -4.337 RESID 335 (V): HA 4.133 4.133 4.288 -0.155 RESID 335 (V): C 177.439 177.439 175.200 2.239 RESID 335 (V): CA 61.502 61.502 62.942 -1.440 RESID 335 (V): CB 33.563 33.563 32.421 1.142 RESID 335 (V): H 7.867 7.867 8.390 -0.523 RESID 336 (G): N 110.723 110.723 109.975 0.748 RESID 336 (G): C 180.088 180.088 173.233 6.855 RESID 336 (G): CA 44.344 44.344 46.019 -1.675 RESID 336 (G): H 8.186 8.186 8.573 -0.387 RESID 337 (A): N 122.643 122.643 124.358 -1.715 RESID 337 (A): HA 4.193 4.193 4.880 -0.687 RESID 337 (A): C 175.274 175.274 175.702 -0.428 RESID 337 (A): CA 52.904 52.904 51.635 1.269 RESID 337 (A): CB 19.677 19.677 20.604 -0.927 RESID 337 (A): H 8.269 8.269 8.103 0.166 RESID 338 (S): N 117.644 117.644 115.832 1.812 RESID 338 (S): HA 4.775 4.775 4.659 0.116 RESID 338 (S): C 180.923 180.923 173.182 7.741 RESID 338 (S): CA 57.406 57.406 57.536 -0.130 RESID 338 (S): CB 65.388 65.388 64.487 0.901 RESID 338 (S): H 8.415 8.415 8.372 0.043 RESID 339 (I): N 121.240 121.240 124.244 -3.004 RESID 339 (I): HA 4.123 4.123 4.203 -0.080 RESID 339 (I): C 181.302 181.302 173.748 7.554 RESID 339 (I): CA 59.768 59.768 59.361 0.407 RESID 339 (I): CB 41.252 41.252 40.571 0.681 RESID 339 (I): H 8.522 8.522 8.767 -0.245 RESID 340 (Q): N 120.384 120.384 125.339 -4.955 RESID 340 (Q): HA 4.335 4.335 4.842 -0.507 RESID 340 (Q): C 179.377 179.377 174.836 4.541 RESID 340 (Q): CA 53.739 53.739 54.274 -0.535 RESID 340 (Q): CB 32.179 32.179 31.912 0.267 RESID 340 (Q): H 7.720 7.720 8.097 -0.377 RESID 341 (C): N 125.463 125.463 126.021 -0.558 RESID 341 (C): HA 4.036 4.036 4.515 -0.479 RESID 341 (C): C 178.269 178.269 176.189 2.080 RESID 341 (C): CA 60.992 60.992 59.486 1.506 RESID 341 (C): CB 32.346 32.346 27.776 4.570 RESID 341 (C): H 8.292 8.292 8.741 -0.449 RESID 342 (H): N 126.611 126.611 129.330 -2.719 RESID 342 (H): HA 4.128 4.128 4.340 -0.212 RESID 342 (H): CA 57.556 57.556 58.285 -0.729 RESID 342 (H): CB 29.945 29.945 30.902 -0.957 RESID 342 (H): H 8.722 8.722 8.479 0.243 RESID 343 (K): N 124.049 124.049 118.011 6.038 RESID 343 (K): HA 3.940 3.940 3.995 -0.055 RESID 343 (K): C 176.701 176.701 176.681 0.020 RESID 343 (K): CA 56.155 56.155 56.162 -0.007 RESID 343 (K): CB 33.033 33.033 32.392 0.641 RESID 343 (K): H 8.567 8.567 8.364 0.203 RESID 344 (A): N 130.751 130.751 127.653 3.098 RESID 344 (A): HA 3.733 3.733 3.741 -0.008 RESID 344 (A): C 175.302 175.302 178.396 -3.094 RESID 344 (A): CA 53.917 53.917 54.334 -0.416 RESID 344 (A): CB 18.206 18.206 18.454 -0.248 RESID 344 (A): H 8.363 8.363 8.660 -0.297 RESID 345 (N): N 114.094 114.094 116.282 -2.188 RESID 345 (N): HA 3.885 3.885 4.619 -0.734 RESID 345 (N): C 181.195 181.195 176.450 4.745 RESID 345 (N): CA 53.606 53.606 55.182 -1.576 RESID 345 (N): CB 37.443 37.443 38.696 -1.253 RESID 345 (N): H 8.292 8.292 8.596 -0.304 RESID 346 (C): N 121.417 121.417 118.243 3.174 RESID 346 (C): C 178.723 178.723 175.838 2.885 RESID 346 (C): H 7.283 7.283 7.822 -0.539 RESID 347 (Y): HA 4.212 4.212 4.329 -0.117 RESID 347 (Y): C 178.156 178.156 174.159 3.997 RESID 347 (Y): CA 56.478 56.478 59.021 -2.543 RESID 347 (Y): CB 37.446 37.446 36.095 1.351 RESID 347 (Y): H 7.923 7.923 8.211 -0.288 RESID 348 (T): N 122.674 122.674 117.145 5.529 RESID 348 (T): HA 3.806 3.806 4.752 -0.946 RESID 348 (T): C 182.343 182.343 173.356 8.987 RESID 348 (T): CA 64.932 64.932 61.322 3.610 RESID 348 (T): CB 68.772 68.772 70.798 -2.026 RESID 348 (T): H 8.421 8.421 7.751 0.670 RESID 349 (A): N 130.177 130.177 127.346 2.831 RESID 349 (A): HA 4.967 4.967 5.294 -0.327 RESID 349 (A): C 176.955 176.955 175.859 1.096 RESID 349 (A): CA 49.997 49.997 50.767 -0.770 RESID 349 (A): CB 23.467 23.467 21.831 1.636 RESID 349 (A): H 8.856 8.856 8.785 0.071 RESID 350 (F): N 113.053 113.053 118.725 -5.672 RESID 350 (F): HA 5.525 5.525 4.717 0.808 RESID 350 (F): C 177.894 177.894 173.504 4.390 RESID 350 (F): CA 53.625 53.625 56.369 -2.744 RESID 350 (F): CB 39.459 39.459 40.941 -1.482 RESID 350 (F): H 7.912 7.912 8.959 -1.047 RESID 351 (H): N 118.497 118.497 119.037 -0.540 RESID 351 (H): HA 4.892 4.892 4.805 0.087 RESID 351 (H): C 176.371 176.371 177.045 -0.674 RESID 351 (H): CA 58.019 58.019 56.818 1.201 RESID 351 (H): CB 31.716 31.716 30.161 1.555 RESID 351 (H): H 9.335 9.335 8.328 1.007 RESID 352 (V): N 124.407 124.407 121.368 3.039 RESID 352 (V): HA 3.476 3.476 3.784 -0.308 RESID 352 (V): C 175.305 175.305 177.848 -2.543 RESID 352 (V): CA 67.359 67.359 66.885 0.474 RESID 352 (V): CB 31.627 31.627 31.849 -0.222 RESID 352 (V): H 8.654 8.654 8.278 0.376 RESID 353 (T): N 111.166 111.166 115.247 -4.081 RESID 353 (T): HA 3.997 3.997 4.091 -0.094 RESID 353 (T): C 175.010 175.010 176.252 -1.242 RESID 353 (T): CA 65.008 65.008 65.694 -0.686 RESID 353 (T): CB 67.830 67.830 68.621 -0.791 RESID 353 (T): H 8.370 8.370 8.247 0.123 RESID 354 (C): N 120.975 120.975 119.253 1.722 RESID 354 (C): HA 3.762 3.762 4.367 -0.605 RESID 354 (C): C 175.912 175.912 176.993 -1.081 RESID 354 (C): CA 63.372 63.372 62.262 1.110 RESID 354 (C): CB 29.076 29.076 25.772 3.304 RESID 354 (C): H 6.668 6.668 8.459 -1.791 RESID 355 (A): N 123.247 123.247 123.454 -0.207 RESID 355 (A): HA 3.511 3.511 4.152 -0.641 RESID 355 (A): C 174.031 174.031 179.447 -5.416 RESID 355 (A): CA 55.045 55.045 55.091 -0.046 RESID 355 (A): CB 19.962 19.962 18.758 1.204 RESID 355 (A): H 8.481 8.481 8.001 0.480 RESID 356 (Q): N 118.150 118.150 117.812 0.338 RESID 356 (Q): HA 4.003 4.003 4.037 -0.034 RESID 356 (Q): C 173.755 173.755 178.466 -4.711 RESID 356 (Q): CA 58.728 58.728 58.751 -0.023 RESID 356 (Q): CB 28.196 28.196 28.897 -0.701 RESID 356 (Q): H 8.055 8.055 8.079 -0.024 RESID 357 (K): N 120.248 120.248 117.986 2.262 RESID 357 (K): HA 3.866 3.866 4.248 -0.382 RESID 357 (K): C 175.624 175.624 178.119 -2.495 RESID 357 (K): CA 58.989 58.989 57.288 1.700 RESID 357 (K): CB 32.377 32.377 32.488 -0.111 RESID 357 (K): H 7.628 7.628 7.814 -0.186 RESID 358 (A): N 118.343 118.343 120.689 -2.346 RESID 358 (A): HA 4.138 4.138 4.250 -0.112 RESID 358 (A): C 176.132 176.132 178.179 -2.047 RESID 358 (A): CA 52.263 52.263 53.270 -1.007 RESID 358 (A): CB 19.690 19.690 19.561 0.129 RESID 358 (A): H 7.558 7.558 7.564 -0.006 RESID 359 (G): N 107.058 107.058 107.095 -0.037 RESID 359 (G): C 178.221 178.221 173.986 4.235 RESID 359 (G): CA 46.323 46.323 45.066 1.257 RESID 359 (G): H 7.481 7.481 8.019 -0.538 RESID 360 (L): N 118.335 118.335 117.445 0.890 RESID 360 (L): HA 4.002 4.002 4.834 -0.832 RESID 360 (L): C 176.917 176.917 176.783 0.134 RESID 360 (L): CA 54.926 54.926 52.352 2.574 RESID 360 (L): CB 39.949 39.949 43.226 -3.277 RESID 360 (L): H 7.502 7.502 7.360 0.142 RESID 361 (Y): N 124.191 124.191 121.933 2.258 RESID 361 (Y): HA 4.024 4.024 4.532 -0.508 RESID 361 (Y): C 178.584 178.584 174.551 4.033 RESID 361 (Y): CA 59.385 59.385 58.449 0.936 RESID 361 (Y): CB 39.068 39.068 39.120 -0.052 RESID 361 (Y): H 9.307 9.307 8.698 0.609 RESID 362 (M): N 127.473 127.473 128.274 -0.801 RESID 362 (M): HA 4.953 4.953 4.471 0.482 RESID 362 (M): C 179.342 179.342 174.512 4.830 RESID 362 (M): CA 54.918 54.918 54.202 0.716 RESID 362 (M): CB 35.857 35.857 34.885 0.972 RESID 362 (M): H 7.575 7.575 8.229 -0.654 RESID 363 (K): N 124.429 124.429 125.560 -1.131 RESID 363 (K): HA 4.339 4.339 4.357 -0.018 RESID 363 (K): C 178.541 178.541 175.123 3.418 RESID 363 (K): CA 54.939 54.939 55.622 -0.683 RESID 363 (K): CB 35.977 35.977 34.280 1.697 RESID 363 (K): H 8.575 8.575 8.833 -0.258 RESID 364 (M): N 123.350 123.350 122.591 0.759 RESID 364 (M): HA 4.801 4.801 4.544 0.257 RESID 364 (M): C 178.016 178.016 174.985 3.031 RESID 364 (M): CA 54.111 54.111 55.712 -1.601 RESID 364 (M): H 8.484 8.484 8.447 0.037 RESID 365 (E): N 121.319 121.319 121.353 -0.034 RESID 365 (E): H 8.193 8.193 8.453 -0.260 RESID 366 (P): HA 4.665 4.665 4.347 0.318 RESID 366 (P): C 176.742 176.742 175.849 0.893 RESID 366 (P): CA 62.524 62.524 62.425 0.099 RESID 366 (P): CB 32.125 32.125 31.997 0.128 RESID 367 (V): N 122.754 122.754 117.082 5.672 RESID 367 (V): HA 4.105 4.105 4.270 -0.165 RESID 367 (V): C 178.435 178.435 174.570 3.865 RESID 367 (V): CA 61.529 61.529 60.868 0.661 RESID 367 (V): CB 34.057 34.057 33.093 0.964 RESID 367 (V): H 8.509 8.509 7.565 0.944 RESID 368 (K): N 126.381 126.381 127.930 -1.549 RESID 368 (K): HA 4.180 4.180 4.817 -0.637 RESID 368 (K): C 177.499 177.499 175.659 1.840 RESID 368 (K): CA 56.047 56.047 55.562 0.485 RESID 368 (K): CB 33.313 33.313 32.343 0.970 RESID 368 (K): H 8.379 8.379 8.354 0.025 RESID 369 (E): N 123.927 123.927 124.372 -0.445 RESID 369 (E): HA 4.246 4.246 4.471 -0.225 RESID 369 (E): C 177.861 177.861 176.153 1.708 RESID 369 (E): CA 55.596 55.596 55.951 -0.355 RESID 369 (E): CB 31.289 31.289 31.034 0.255 RESID 369 (E): H 8.355 8.355 8.358 -0.003 RESID 370 (L): N 124.406 124.406 117.519 6.887 RESID 370 (L): HA 4.356 4.356 4.305 0.051 RESID 370 (L): C 176.026 176.026 176.309 -0.283 RESID 370 (L): CA 55.223 55.223 57.045 -1.822 RESID 370 (L): CB 42.061 42.061 41.894 0.167 RESID 370 (L): H 8.419 8.419 8.706 -0.287 RESID 371 (T): N 114.722 114.722 111.676 3.046 RESID 371 (T): HA 4.306 4.306 4.452 -0.146 RESID 371 (T): C 178.158 178.158 174.800 3.358 RESID 371 (T): CA 61.196 61.196 60.547 0.649 RESID 371 (T): CB 70.416 70.416 70.837 -0.421 RESID 371 (T): H 7.966 7.966 7.303 0.663 RESID 372 (G): N 111.711 111.711 115.337 -3.626 RESID 372 (G): C 178.512 178.512 173.890 4.622 RESID 372 (G): CA 46.227 46.227 44.858 1.369 RESID 372 (G): H 8.565 8.565 8.241 0.324 RESID 373 (G): N 108.771 108.771 111.805 -3.034 RESID 373 (G): C 178.999 178.999 175.169 3.830 RESID 373 (G): CA 45.287 45.287 45.378 -0.091 RESID 373 (G): H 8.227 8.227 8.626 -0.399 RESID 374 (G): N 108.901 108.901 108.517 0.384 RESID 374 (G): C 179.721 179.721 173.747 5.974 RESID 374 (G): CA 44.987 44.987 44.282 0.705 RESID 374 (G): H 7.876 7.876 7.922 -0.046 RESID 375 (T): N 114.505 114.505 117.494 -2.989 RESID 375 (T): HA 4.450 4.450 4.780 -0.330 RESID 375 (T): C 178.997 178.997 174.359 4.638 RESID 375 (T): CA 61.900 61.900 61.783 0.117 RESID 375 (T): CB 70.047 70.047 69.852 0.195 RESID 375 (T): H 8.112 8.112 7.881 0.231 RESID 376 (T): N 118.054 118.054 118.418 -0.364 RESID 376 (T): HA 4.302 4.302 3.837 0.465 RESID 376 (T): C 180.403 180.403 174.143 6.260 RESID 376 (T): CA 61.114 61.114 65.171 -4.057 RESID 376 (T): CB 70.422 70.422 67.971 2.451 RESID 376 (T): H 8.259 8.259 8.735 -0.476 RESID 377 (F): N 122.009 122.009 124.039 -2.030 RESID 377 (F): HA 4.910 4.910 4.671 0.239 RESID 377 (F): C 177.972 177.972 175.132 2.840 RESID 377 (F): CA 57.227 57.227 57.995 -0.767 RESID 377 (F): CB 40.873 40.873 40.861 0.012 RESID 377 (F): H 8.351 8.351 8.023 0.328 RESID 378 (S): N 117.853 117.853 121.672 -3.819 RESID 378 (S): HA 4.493 4.493 4.793 -0.300 RESID 378 (S): C 180.063 180.063 172.734 7.329 RESID 378 (S): CA 57.276 57.276 57.710 -0.434 RESID 378 (S): CB 64.612 64.612 64.448 0.164 RESID 378 (S): H 8.519 8.519 8.298 0.221 RESID 379 (V): N 120.162 120.162 121.615 -1.453 RESID 379 (V): HA 4.441 4.441 3.895 0.546 RESID 379 (V): C 178.192 178.192 175.675 2.517 RESID 379 (V): CA 61.369 61.369 62.305 -0.936 RESID 379 (V): CB 33.944 33.944 32.049 1.895 RESID 379 (V): H 8.277 8.277 7.733 0.544 RESID 380 (R): N 126.538 126.538 124.610 1.928 RESID 380 (R): HA 4.430 4.430 4.534 -0.104 RESID 380 (R): C 177.524 177.524 174.357 3.167 RESID 380 (R): CA 54.744 54.744 54.658 0.086 RESID 380 (R): CB 32.635 32.635 30.942 1.693 RESID 380 (R): H 8.727 8.727 8.264 0.463 RESID 381 (K): N 126.485 126.485 125.706 0.779 RESID 381 (K): HA 4.613 4.613 4.457 0.156 RESID 381 (K): C 178.050 178.050 175.700 2.350 RESID 381 (K): CA 56.325 56.325 55.469 0.856 RESID 381 (K): CB 33.149 33.149 34.577 -1.428 RESID 381 (K): H 8.636 8.636 8.421 0.215 RESID 382 (T): N 120.767 120.767 121.251 -0.484 RESID 382 (T): HA 3.791 3.791 4.325 -0.534 RESID 382 (T): C 181.578 181.578 171.877 9.701 RESID 382 (T): CA 61.703 61.703 61.720 -0.017 RESID 382 (T): CB 70.771 70.771 70.957 -0.186 RESID 382 (T): H 8.544 8.544 8.208 0.336 RESID 383 (A): N 126.390 126.390 128.151 -1.761 RESID 383 (A): HA 5.358 5.358 4.631 0.727 RESID 383 (A): C 178.931 178.931 174.900 4.031 RESID 383 (A): CA 50.669 50.669 50.402 0.267 RESID 383 (A): CB 24.682 24.682 22.325 2.357 RESID 383 (A): H 7.981 7.981 8.173 -0.192 RESID 384 (Y): N 116.182 116.182 116.489 -0.307 RESID 384 (Y): HA 5.920 5.920 4.965 0.955 RESID 384 (Y): C 177.384 177.384 176.174 1.210 RESID 384 (Y): CA 56.234 56.234 56.591 -0.357 RESID 384 (Y): CB 43.201 43.201 42.337 0.865 RESID 384 (Y): H 7.899 7.899 7.828 0.071 RESID 385 (C): N 121.146 121.146 118.132 3.014 RESID 385 (C): HA 4.312 4.312 4.238 0.074 RESID 385 (C): C 178.543 178.543 176.602 1.941 RESID 385 (C): CA 58.293 58.293 57.928 0.365 RESID 385 (C): CB 29.815 29.815 29.449 0.366 RESID 385 (C): H 9.855 9.855 8.607 1.248 RESID 386 (D): N 115.334 115.334 121.297 -5.963 RESID 386 (D): HA 3.946 3.946 4.320 -0.374 RESID 386 (D): C 175.510 175.510 177.606 -2.096 RESID 386 (D): CA 57.118 57.118 56.465 0.653 RESID 386 (D): CB 40.495 40.495 40.297 0.198 RESID 386 (D): H 7.657 7.657 8.191 -0.533 RESID 387 (V): N 119.872 119.872 113.363 6.509 RESID 387 (V): HA 3.579 3.579 4.099 -0.520 RESID 387 (V): C 176.437 176.437 175.812 0.625 RESID 387 (V): CA 64.272 64.272 62.713 1.559 RESID 387 (V): CB 31.798 31.798 31.057 0.741 RESID 387 (V): H 7.601 7.601 7.298 0.303 RESID 388 (H): N 119.244 119.244 118.901 0.343 RESID 388 (H): HA 4.632 4.632 4.558 0.074 RESID 388 (H): C 180.644 180.644 176.164 4.480 RESID 388 (H): CA 56.212 56.212 57.890 -1.678 RESID 388 (H): CB 31.774 31.774 31.658 0.116 RESID 388 (H): H 7.385 7.385 7.595 -0.210 RESID 389 (T): N 117.899 117.899 115.996 1.903 RESID 389 (T): HA 3.733 3.733 4.351 -0.618 RESID 389 (T): C 181.155 181.155 174.469 6.686 RESID 389 (T): CA 61.844 61.844 64.972 -3.128 RESID 389 (T): CB 70.285 70.285 67.079 3.206 RESID 389 (T): H 7.133 7.133 7.622 -0.489 RESID 390 (P): HA 4.192 4.192 4.486 -0.294 RESID 390 (P): CA 61.509 61.509 64.151 -2.642 RESID 390 (P): CB 30.773 30.773 30.480 0.293 RESID 391 (P): HA 4.220 4.220 4.448 -0.228 RESID 391 (P): C 175.949 175.949 176.477 -0.528 RESID 391 (P): CA 63.032 63.032 62.390 0.642 RESID 391 (P): CB 31.983 31.983 33.143 -1.160 RESID 392 (G): N 109.626 109.626 105.649 3.977 RESID 392 (G): C 179.223 179.223 172.655 6.568 RESID 392 (G): CA 45.359 45.359 44.312 1.047 RESID 392 (G): H 8.367 8.367 8.116 0.251 RESID 393 (S): N 115.675 115.675 114.890 0.785 RESID 393 (S): HA 4.354 4.354 4.781 -0.427 RESID 393 (S): C 179.569 179.569 174.741 4.828 RESID 393 (S): CA 58.521 58.521 57.541 0.980 RESID 393 (S): CB 63.913 63.913 64.111 -0.198 RESID 393 (S): H 8.022 8.022 8.946 -0.924 N HA C CA CB H RESID 318 (I): 4.243 0.152 3.735 -4.142 1.646 -0.132 RESID 319 (P): ----- -0.025 ----- -2.692 1.120 ----- RESID 320 (P): ----- -0.543 1.182 0.458 -0.742 ----- RESID 321 (A): 0.401 -0.371 -2.415 0.784 -0.183 -0.110 RESID 322 (R): -1.505 -0.498 0.686 -0.236 -0.075 -0.343 RESID 323 (W): 0.865 0.055 2.005 -0.202 1.867 -0.750 RESID 324 (K): 0.560 -0.562 4.351 0.530 0.182 -0.249 RESID 325 (L): -2.875 -0.440 1.561 -0.545 -1.258 -0.722 RESID 326 (T): 0.150 -0.643 6.620 0.525 -0.562 -0.139 RESID 327 (C): 2.716 -0.479 -1.082 -0.157 3.988 -0.574 RESID 328 (Y): 2.881 0.130 2.251 -0.931 -0.122 0.488 RESID 329 (L): 5.058 -0.654 -0.623 1.854 0.782 0.686 RESID 330 (C): 1.080 0.002 4.783 0.740 -0.551 0.476 RESID 331 (K): -1.238 -0.463 2.762 1.026 -3.610 -0.555 RESID 332 (Q): -0.142 0.056 2.834 -0.533 2.540 0.264 RESID 333 (K): -2.307 0.172 -1.163 0.616 1.176 -0.157 RESID 334 (G): -6.700 ----- 6.857 1.116 ----- -0.154 RESID 335 (V): -4.337 -0.155 2.239 -1.440 1.142 -0.523 RESID 336 (G): 0.748 ----- 6.855 -1.675 ----- -0.387 RESID 337 (A): -1.715 -0.687 -0.428 1.269 -0.927 0.166 RESID 338 (S): 1.812 0.116 7.741 -0.130 0.901 0.043 RESID 339 (I): -3.004 -0.080 7.554 0.407 0.681 -0.245 RESID 340 (Q): -4.955 -0.507 4.541 -0.535 0.267 -0.377 RESID 341 (C): -0.558 -0.479 2.080 1.506 4.570 -0.449 RESID 342 (H): -2.719 -0.212 ----- -0.729 -0.957 0.243 RESID 343 (K): 6.038 -0.055 0.020 -0.007 0.641 0.203 RESID 344 (A): 3.098 -0.008 -3.094 -0.416 -0.248 -0.297 RESID 345 (N): -2.188 -0.734 4.745 -1.576 -1.253 -0.304 RESID 346 (C): 3.174 ----- 2.885 ----- ----- -0.539 RESID 347 (Y): ----- -0.117 3.997 -2.543 1.351 -0.288 RESID 348 (T): 5.529 -0.946 8.987 3.610 -2.026 0.670 RESID 349 (A): 2.831 -0.327 1.096 -0.770 1.636 0.071 RESID 350 (F): -5.672 0.808 4.390 -2.744 -1.482 -1.047 RESID 351 (H): -0.540 0.087 -0.674 1.201 1.555 1.007 RESID 352 (V): 3.039 -0.308 -2.543 0.474 -0.222 0.376 RESID 353 (T): -4.081 -0.094 -1.242 -0.686 -0.791 0.123 RESID 354 (C): 1.722 -0.605 -1.081 1.110 3.304 -1.791 RESID 355 (A): -0.207 -0.641 -5.416 -0.046 1.204 0.480 RESID 356 (Q): 0.338 -0.034 -4.711 -0.023 -0.701 -0.024 RESID 357 (K): 2.262 -0.382 -2.495 1.700 -0.111 -0.186 RESID 358 (A): -2.346 -0.112 -2.047 -1.007 0.129 -0.006 RESID 359 (G): -0.037 ----- 4.235 1.257 ----- -0.538 RESID 360 (L): 0.890 -0.832 0.134 2.574 -3.277 0.142 RESID 361 (Y): 2.258 -0.508 4.033 0.936 -0.052 0.609 RESID 362 (M): -0.801 0.482 4.830 0.716 0.972 -0.654 RESID 363 (K): -1.131 -0.018 3.418 -0.683 1.697 -0.258 RESID 364 (M): 0.759 0.257 3.031 -1.601 ----- 0.037 RESID 365 (E): -0.034 ----- ----- ----- ----- -0.260 RESID 366 (P): ----- 0.318 0.893 0.099 0.128 ----- RESID 367 (V): 5.672 -0.165 3.865 0.661 0.964 0.944 RESID 368 (K): -1.549 -0.637 1.840 0.485 0.970 0.025 RESID 369 (E): -0.445 -0.225 1.708 -0.355 0.255 -0.003 RESID 370 (L): 6.887 0.051 -0.283 -1.822 0.167 -0.287 RESID 371 (T): 3.046 -0.146 3.358 0.649 -0.421 0.663 RESID 372 (G): -3.626 ----- 4.622 1.369 ----- 0.324 RESID 373 (G): -3.034 ----- 3.830 -0.091 ----- -0.399 RESID 374 (G): 0.384 ----- 5.974 0.705 ----- -0.046 RESID 375 (T): -2.989 -0.330 4.638 0.117 0.195 0.231 RESID 376 (T): -0.364 0.465 6.260 -4.057 2.451 -0.476 RESID 377 (F): -2.030 0.239 2.840 -0.767 0.012 0.328 RESID 378 (S): -3.819 -0.300 7.329 -0.434 0.164 0.221 RESID 379 (V): -1.453 0.546 2.517 -0.936 1.895 0.544 RESID 380 (R): 1.928 -0.104 3.167 0.086 1.693 0.463 RESID 381 (K): 0.779 0.156 2.350 0.856 -1.428 0.215 RESID 382 (T): -0.484 -0.534 9.701 -0.017 -0.186 0.336 RESID 383 (A): -1.761 0.727 4.031 0.267 2.357 -0.192 RESID 384 (Y): -0.307 0.955 1.210 -0.357 0.865 0.071 RESID 385 (C): 3.014 0.074 1.941 0.365 0.366 1.248 RESID 386 (D): -5.963 -0.374 -2.096 0.653 0.198 -0.533 RESID 387 (V): 6.509 -0.520 0.625 1.559 0.741 0.303 RESID 388 (H): 0.343 0.074 4.480 -1.678 0.116 -0.210 RESID 389 (T): 1.903 -0.618 6.686 -3.128 3.206 -0.489 RESID 390 (P): ----- -0.294 ----- -2.642 0.293 ----- RESID 391 (P): ----- -0.228 -0.528 0.642 -1.160 ----- RESID 392 (G): 3.977 ----- 6.568 1.047 ----- 0.251 RESID 393 (S): 0.785 -0.427 4.828 0.980 -0.198 -0.924 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 71 Average Difference: -0.170 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 82 Average Difference: 0.171 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 4.072 ppm Count: 73 Average Difference: -2.528 +/- 3.214 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 75 Average Difference: 0.102 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 67 Average Difference: -0.431 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 72 Average Difference: 0.048 +/- 0.500 ppm