For BMRB entry 18379: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.904 -0.466 RESID 302 (F): CB 42.911 42.911 43.237 -0.326 RESID 303 (Q): N 123.252 123.252 122.378 0.874 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.435 2.261 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.616 -0.089 RESID 305 (E): N 123.577 123.577 122.661 0.916 RESID 305 (E): HA 5.361 5.361 5.389 -0.028 RESID 305 (E): CA 55.034 55.034 55.141 -0.107 RESID 305 (E): CB 32.232 32.232 31.962 0.270 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.818 -0.619 RESID 306 (V): HA 4.509 4.509 4.510 -0.001 RESID 306 (V): CA 60.379 60.379 60.097 0.282 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.151 0.280 RESID 307 (T): HA 4.824 4.824 4.828 -0.004 RESID 307 (T): CA 62.019 62.019 62.514 -0.495 RESID 307 (T): CB 69.679 69.679 69.723 -0.044 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.489 -0.205 RESID 308 (I): HA 3.908 3.908 4.143 -0.235 RESID 308 (I): CA 62.003 62.003 61.409 0.594 RESID 308 (I): CB 37.381 37.381 37.939 -0.558 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.443 2.245 RESID 309 (T): HA 4.486 4.486 4.400 0.086 RESID 309 (T): CA 61.526 61.526 61.237 0.289 RESID 309 (T): CB 69.465 69.465 69.342 0.123 RESID 309 (T): H 8.530 8.530 8.425 0.105 RESID 310 (A): N 131.267 131.267 126.345 4.922 RESID 310 (A): HA 4.475 4.475 4.484 -0.009 RESID 310 (A): CA 50.974 50.974 50.605 0.369 RESID 310 (A): CB 18.213 18.213 18.516 -0.303 RESID 310 (A): H 7.615 7.615 7.805 -0.190 RESID 311 (P): HA 4.130 4.130 4.408 -0.278 RESID 311 (P): CA 65.305 65.305 65.308 -0.003 RESID 311 (P): CB 32.111 32.111 32.025 0.086 RESID 312 (N): N 115.324 115.324 113.757 1.567 RESID 312 (N): HA 4.829 4.829 4.809 0.020 RESID 312 (N): CA 52.752 52.752 52.011 0.741 RESID 312 (N): CB 38.738 38.738 38.827 -0.089 RESID 312 (N): H 8.863 8.863 8.202 0.661 RESID 313 (G): N 107.372 107.372 109.123 -1.751 RESID 313 (G): CA 45.182 45.182 45.629 -0.447 RESID 313 (G): H 8.028 8.028 8.274 -0.246 RESID 314 (L): N 124.337 124.337 125.874 -1.537 RESID 314 (L): HA 4.453 4.453 4.328 0.125 RESID 314 (L): CA 53.395 53.395 53.329 0.066 RESID 314 (L): CB 40.823 40.823 40.750 0.073 RESID 314 (L): H 8.270 8.270 7.861 0.409 RESID 315 (H): N 120.117 120.117 118.665 1.452 RESID 315 (H): HA 4.744 4.744 4.417 0.327 RESID 315 (H): CA 54.680 54.680 55.421 -0.741 RESID 315 (H): CB 29.646 29.646 29.788 -0.142 RESID 315 (H): H 6.735 6.735 7.547 -0.812 RESID 316 (T): N 114.368 114.368 112.523 1.845 RESID 316 (T): H 8.220 8.220 8.451 -0.231 RESID 317 (R): N 118.975 118.975 120.778 -1.803 RESID 317 (R): HA 4.309 4.309 4.250 0.059 RESID 317 (R): CA 61.555 61.555 60.334 1.222 RESID 317 (R): CB 27.405 27.405 28.346 -0.941 RESID 317 (R): H 8.604 8.604 8.905 -0.301 RESID 318 (P): HA 4.483 4.483 4.326 0.157 RESID 318 (P): CA 65.177 65.177 65.243 -0.066 RESID 318 (P): CB 31.262 31.262 30.827 0.435 RESID 319 (A): N 122.386 122.386 120.815 1.571 RESID 319 (A): HA 3.798 3.798 4.087 -0.289 RESID 319 (A): CA 55.718 55.718 55.026 0.692 RESID 319 (A): CB 17.611 17.611 18.017 -0.406 RESID 319 (A): H 8.404 8.404 7.981 0.423 RESID 320 (A): N 120.093 120.093 120.957 -0.864 RESID 320 (A): HA 4.010 4.010 4.017 -0.007 RESID 320 (A): CA 55.198 55.198 54.938 0.260 RESID 320 (A): CB 17.559 17.559 18.163 -0.604 RESID 320 (A): H 8.378 8.378 7.814 0.564 RESID 321 (Q): N 119.279 119.279 119.520 -0.241 RESID 321 (Q): HA 3.962 3.962 4.046 -0.084 RESID 321 (Q): CA 59.094 59.094 58.809 0.285 RESID 321 (Q): CB 28.365 28.365 28.781 -0.416 RESID 321 (Q): H 7.534 7.534 7.873 -0.339 RESID 322 (F): N 122.582 122.582 120.812 1.770 RESID 322 (F): HA 3.879 3.879 4.196 -0.317 RESID 322 (F): CA 62.156 62.156 61.547 0.609 RESID 322 (F): CB 39.426 39.426 39.213 0.213 RESID 322 (F): H 8.497 8.497 8.427 0.070 RESID 323 (V): N 120.113 120.113 120.255 -0.142 RESID 323 (V): HA 4.131 4.131 3.820 0.311 RESID 323 (V): CA 65.234 65.234 66.487 -1.254 RESID 323 (V): CB 32.112 32.112 31.317 0.795 RESID 323 (V): H 8.447 8.447 8.173 0.274 RESID 324 (K): N 119.928 119.928 119.488 0.440 RESID 324 (K): HA 3.805 3.805 3.923 -0.118 RESID 324 (K): CA 60.199 60.199 59.944 0.255 RESID 324 (K): CB 32.690 32.690 32.156 0.534 RESID 324 (K): H 7.942 7.942 7.968 -0.026 RESID 325 (E): N 118.058 118.058 118.890 -0.832 RESID 325 (E): HA 3.942 3.942 4.035 -0.093 RESID 325 (E): CA 58.829 58.829 58.946 -0.117 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.735 0.294 RESID 326 (A): N 125.662 125.662 123.379 2.283 RESID 326 (A): HA 3.930 3.930 4.080 -0.150 RESID 326 (A): CA 55.533 55.533 55.239 0.294 RESID 326 (A): CB 18.578 18.578 18.158 0.420 RESID 326 (A): H 8.837 8.837 8.060 0.777 RESID 327 (K): N 113.329 113.329 116.546 -3.217 RESID 327 (K): HA 3.880 3.880 4.107 -0.227 RESID 327 (K): CA 59.161 59.161 58.188 0.973 RESID 327 (K): CB 32.983 32.983 32.295 0.688 RESID 327 (K): H 8.036 8.036 7.911 0.125 RESID 328 (G): N 106.572 106.572 106.160 0.412 RESID 328 (G): CA 45.161 45.161 44.871 0.290 RESID 328 (G): H 7.541 7.541 7.448 0.093 RESID 329 (F): N 120.541 120.541 119.473 1.068 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.179 1.255 RESID 329 (F): CB 40.300 40.300 40.506 -0.206 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.389 3.260 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.513 0.529 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.027 1.989 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.068 1.288 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.271 -0.272 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.152 -0.090 RESID 332 (E): CB 30.160 30.160 30.102 0.057 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.506 3.400 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.559 0.411 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.885 3.084 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.300 0.059 RESID 334 (T): CB 71.537 71.537 71.549 -0.012 RESID 334 (T): H 9.741 9.741 8.909 0.832 RESID 335 (V): N 126.978 126.978 125.848 1.130 RESID 335 (V): HA 4.851 4.851 4.847 0.004 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.962 0.487 RESID 335 (V): H 9.304 9.304 9.183 0.121 RESID 336 (T): N 123.085 123.085 124.764 -1.679 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.655 0.403 RESID 336 (T): H 8.966 8.966 8.812 0.154 RESID 337 (S): N 119.881 119.881 121.224 -1.343 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.539 0.700 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.760 0.209 RESID 339 (G): CA 45.494 45.494 45.370 0.124 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.295 2.758 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.108 0.099 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.834 -0.422 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.076 0.544 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.251 0.048 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.288 -0.118 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.823 0.338 RESID 343 (S): N 114.489 114.489 116.502 -2.013 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.419 -1.216 RESID 343 (S): CB 64.046 64.046 63.950 0.095 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.450 -3.287 RESID 344 (A): HA 4.189 4.189 4.351 -0.162 RESID 344 (A): CA 52.658 52.658 54.025 -1.367 RESID 344 (A): CB 20.200 20.200 18.884 1.316 RESID 344 (A): H 8.415 8.415 8.848 -0.433 RESID 345 (K): N 108.619 108.619 116.005 -7.386 RESID 345 (K): HA 4.311 4.311 4.489 -0.178 RESID 345 (K): CA 55.802 55.802 55.849 -0.048 RESID 345 (K): CB 33.148 33.148 32.945 0.203 RESID 345 (K): H 7.687 7.687 7.777 -0.090 RESID 346 (S): N 114.697 114.697 116.032 -1.335 RESID 346 (S): HA 5.110 5.110 4.814 0.296 RESID 346 (S): CA 55.051 55.051 55.892 -0.841 RESID 346 (S): CB 64.795 64.795 63.577 1.218 RESID 346 (S): H 7.188 7.188 7.655 -0.467 RESID 347 (L): N 131.759 131.759 130.882 0.877 RESID 347 (L): HA 4.020 4.020 4.110 -0.090 RESID 347 (L): CA 55.832 55.832 57.324 -1.492 RESID 347 (L): CB 42.283 42.283 41.716 0.567 RESID 347 (L): H 8.980 8.980 8.889 0.091 RESID 348 (F): N 116.329 116.329 116.663 -0.334 RESID 348 (F): HA 4.104 4.104 4.077 0.027 RESID 348 (F): CA 60.981 60.981 61.437 -0.456 RESID 348 (F): CB 39.005 39.005 38.250 0.755 RESID 348 (F): H 8.385 8.385 7.818 0.567 RESID 349 (K): N 117.450 117.450 118.729 -1.279 RESID 349 (K): HA 4.246 4.246 4.191 0.055 RESID 349 (K): CA 57.658 57.658 58.356 -0.698 RESID 349 (K): CB 31.969 31.969 32.340 -0.371 RESID 349 (K): H 7.833 7.833 7.595 0.238 RESID 350 (L): N 125.234 125.234 119.642 5.592 RESID 350 (L): HA 3.736 3.736 4.035 -0.299 RESID 350 (L): CA 58.666 58.666 58.042 0.624 RESID 350 (L): CB 42.628 42.628 41.765 0.863 RESID 350 (L): H 8.670 8.670 8.017 0.653 RESID 351 (Q): N 112.289 112.289 117.207 -4.918 RESID 351 (Q): HA 4.099 4.099 4.127 -0.028 RESID 351 (Q): CA 58.238 58.238 57.523 0.715 RESID 351 (Q): CB 28.978 28.978 28.412 0.566 RESID 351 (Q): H 7.867 7.867 7.799 0.068 RESID 352 (T): N 110.209 110.209 108.445 1.764 RESID 352 (T): CA 63.555 63.555 62.413 1.141 RESID 352 (T): CB 70.209 70.209 69.426 0.783 RESID 352 (T): H 7.570 7.570 7.629 -0.059 RESID 353 (L): N 121.706 121.706 122.857 -1.151 RESID 353 (L): HA 4.220 4.220 4.511 -0.291 RESID 353 (L): CA 55.049 55.049 53.943 1.106 RESID 353 (L): CB 42.437 42.437 43.389 -0.952 RESID 353 (L): H 7.516 7.516 7.305 0.211 RESID 354 (G): N 108.885 108.885 108.460 0.425 RESID 354 (G): CA 46.778 46.778 44.892 1.886 RESID 354 (G): H 8.492 8.492 8.439 0.053 RESID 355 (L): N 127.042 127.042 125.789 1.253 RESID 355 (L): HA 4.289 4.289 4.691 -0.402 RESID 355 (L): CA 53.624 53.624 53.026 0.598 RESID 355 (L): CB 41.233 41.233 40.862 0.371 RESID 355 (L): H 8.504 8.504 8.188 0.316 RESID 356 (T): N 110.927 110.927 112.213 -1.286 RESID 356 (T): HA 4.220 4.220 4.410 -0.190 RESID 356 (T): CA 60.623 60.623 60.288 0.335 RESID 356 (T): CB 70.600 70.600 70.055 0.545 RESID 356 (T): H 7.201 7.201 7.570 -0.369 RESID 357 (Q): N 123.061 123.061 121.604 1.457 RESID 357 (Q): HA 3.619 3.619 3.879 -0.260 RESID 357 (Q): CA 58.575 58.575 57.660 0.915 RESID 357 (Q): CB 27.945 27.945 28.940 -0.995 RESID 357 (Q): H 8.957 8.957 8.781 0.176 RESID 358 (G): N 116.728 116.728 115.711 1.017 RESID 358 (G): CA 44.650 44.650 45.011 -0.361 RESID 358 (G): H 9.321 9.321 9.378 -0.057 RESID 359 (T): N 119.525 119.525 118.424 1.101 RESID 359 (T): HA 4.007 4.007 4.323 -0.316 RESID 359 (T): CA 64.372 64.372 63.719 0.653 RESID 359 (T): CB 69.436 69.436 70.031 -0.595 RESID 359 (T): H 7.904 7.904 7.572 0.332 RESID 360 (V): N 128.880 128.880 127.223 1.657 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.209 0.139 RESID 360 (V): CB 31.958 31.958 32.518 -0.560 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.507 1.271 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.761 -0.045 RESID 361 (V): CB 34.378 34.378 33.976 0.402 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.855 -0.388 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.089 0.008 RESID 362 (T): H 8.869 8.869 8.358 0.511 RESID 363 (I): N 129.932 129.932 129.115 0.817 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.208 0.476 RESID 363 (I): CB 38.474 38.474 39.035 -0.561 RESID 363 (I): H 9.035 9.035 8.786 0.249 RESID 364 (S): N 121.847 121.847 122.832 -0.985 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.406 -0.446 RESID 364 (S): H 9.103 9.103 8.764 0.339 RESID 365 (A): N 124.759 124.759 123.385 1.374 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.492 -0.248 RESID 365 (A): CB 25.272 25.272 23.343 1.929 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.156 -1.552 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.116 -0.872 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.528 5.881 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.575 1.653 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.107 -0.107 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.740 -1.904 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.392 0.434 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.291 -3.262 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.929 -0.139 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.036 2.356 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.432 -0.545 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.308 -0.466 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.106 0.226 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.522 0.039 RESID 373 (A): HA 1.911 1.911 2.442 -0.531 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.844 0.525 RESID 374 (V): N 116.556 116.556 117.797 -1.241 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.963 0.429 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.519 -0.272 RESID 375 (E): N 117.148 117.148 120.038 -2.890 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.060 0.164 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.545 -0.278 RESID 376 (H): N 119.206 119.206 117.964 1.242 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.031 1.015 RESID 376 (H): CB 32.449 32.449 30.278 2.171 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.648 -0.839 RESID 377 (L): HA 4.002 4.002 4.330 -0.328 RESID 377 (L): CA 57.547 57.547 57.546 0.001 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.198 -0.214 RESID 378 (V): N 120.501 120.501 120.099 0.402 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.362 -0.415 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.479 0.467 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.407 -0.391 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.572 -2.037 RESID 380 (L): HA 4.002 4.002 4.276 -0.274 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.168 0.026 RESID 380 (L): H 7.826 7.826 8.370 -0.544 RESID 381 (M): N 116.889 116.889 117.967 -1.078 RESID 381 (M): HA 3.995 3.995 3.997 -0.002 RESID 381 (M): CA 58.773 58.773 58.962 -0.189 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.302 -0.312 RESID 382 (A): N 118.929 118.929 119.751 -0.822 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.874 -0.204 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.642 0.017 RESID 383 (E): N 117.106 117.106 117.974 -0.868 RESID 383 (E): HA 4.403 4.403 4.271 0.132 RESID 383 (E): CA 56.005 56.005 56.935 -0.930 RESID 383 (E): CB 30.784 30.784 30.312 0.472 RESID 383 (E): H 7.823 7.823 7.661 0.162 RESID 384 (L): N 122.297 122.297 123.409 -1.112 RESID 384 (L): HA 4.239 4.239 4.114 0.125 RESID 384 (L): CA 56.000 56.000 55.425 0.575 RESID 384 (L): CB 43.082 43.082 41.613 1.469 RESID 384 (L): H 7.236 7.236 7.686 -0.450 N HA C CA CB H RESID 303 (Q): 0.874 0.645 ----- -0.070 -0.090 -0.081 RESID 304 (Q): 2.261 -0.167 ----- 0.995 1.054 -0.089 RESID 305 (E): 0.916 -0.028 ----- -0.107 0.270 -0.207 RESID 306 (V): -0.619 -0.001 ----- 0.282 -0.043 0.869 RESID 307 (T): 0.280 -0.004 ----- -0.495 -0.044 -0.014 RESID 308 (I): -0.205 -0.235 ----- 0.594 -0.558 -0.053 RESID 309 (T): 2.245 0.086 ----- 0.289 0.123 0.105 RESID 310 (A): 4.922 -0.009 ----- 0.369 -0.303 -0.190 RESID 311 (P): ----- -0.278 ----- -0.003 0.086 ----- RESID 312 (N): 1.567 0.020 ----- 0.741 -0.089 0.661 RESID 313 (G): -1.751 ----- ----- -0.447 ----- -0.246 RESID 314 (L): -1.537 0.125 ----- 0.066 0.073 0.409 RESID 315 (H): 1.452 0.327 ----- -0.741 -0.142 -0.812 RESID 316 (T): 1.845 ----- ----- ----- ----- -0.231 RESID 317 (R): -1.803 0.059 ----- 1.222 -0.941 -0.301 RESID 318 (P): ----- 0.157 ----- -0.066 0.435 ----- RESID 319 (A): 1.571 -0.289 ----- 0.692 -0.406 0.423 RESID 320 (A): -0.864 -0.007 ----- 0.260 -0.604 0.564 RESID 321 (Q): -0.241 -0.084 ----- 0.285 -0.416 -0.339 RESID 322 (F): 1.770 -0.317 ----- 0.609 0.213 0.070 RESID 323 (V): -0.142 0.311 ----- -1.254 0.795 0.274 RESID 324 (K): 0.440 -0.118 ----- 0.255 0.534 -0.026 RESID 325 (E): -0.832 -0.093 ----- -0.117 -0.740 0.294 RESID 326 (A): 2.283 -0.150 ----- 0.294 0.420 0.777 RESID 327 (K): -3.217 -0.227 ----- 0.973 0.688 0.125 RESID 328 (G): 0.412 ----- ----- 0.290 ----- 0.093 RESID 329 (F): 1.068 -0.114 ----- 1.255 -0.206 -0.163 RESID 330 (T): 3.260 -0.148 ----- 0.529 0.184 1.989 RESID 331 (S): 1.755 0.169 ----- 1.288 1.593 1.133 RESID 332 (E): -0.272 -0.045 ----- -0.090 0.057 -0.217 RESID 333 (I): 3.400 0.084 ----- 0.646 0.411 0.597 RESID 334 (T): 3.084 -0.283 ----- 0.059 -0.012 0.832 RESID 335 (V): 1.130 0.004 ----- 0.604 0.487 0.121 RESID 336 (T): -1.679 0.234 ----- -0.574 0.403 0.154 RESID 337 (S): -1.343 -0.095 ----- 0.309 0.700 0.246 RESID 338 (N): 1.835 -0.025 ----- 0.269 -0.140 0.475 RESID 339 (G): 0.209 ----- ----- 0.124 ----- 0.007 RESID 340 (K): 2.758 -0.005 ----- -0.034 0.099 0.294 RESID 341 (S): -0.422 0.052 ----- 0.060 0.544 -0.077 RESID 342 (A): 0.048 -0.063 ----- -0.118 2.033 0.338 RESID 343 (S): -2.013 -0.004 ----- -1.216 0.095 -0.333 RESID 344 (A): -3.287 -0.162 ----- -1.367 1.316 -0.433 RESID 345 (K): -7.386 -0.178 ----- -0.048 0.203 -0.090 RESID 346 (S): -1.335 0.296 ----- -0.841 1.218 -0.467 RESID 347 (L): 0.877 -0.090 ----- -1.492 0.567 0.091 RESID 348 (F): -0.334 0.027 ----- -0.456 0.755 0.567 RESID 349 (K): -1.279 0.055 ----- -0.698 -0.371 0.238 RESID 350 (L): 5.592 -0.299 ----- 0.624 0.863 0.653 RESID 351 (Q): -4.918 -0.028 ----- 0.715 0.566 0.068 RESID 352 (T): 1.764 ----- ----- 1.141 0.783 -0.059 RESID 353 (L): -1.151 -0.291 ----- 1.106 -0.952 0.211 RESID 354 (G): 0.425 ----- ----- 1.886 ----- 0.053 RESID 355 (L): 1.253 -0.402 ----- 0.598 0.371 0.316 RESID 356 (T): -1.286 -0.190 ----- 0.335 0.545 -0.369 RESID 357 (Q): 1.457 -0.260 ----- 0.915 -0.995 0.176 RESID 358 (G): 1.017 ----- ----- -0.361 ----- -0.057 RESID 359 (T): 1.101 -0.316 ----- 0.653 -0.595 0.332 RESID 360 (V): 1.657 -0.094 ----- 0.139 -0.560 0.083 RESID 361 (V): 1.271 0.102 ----- -0.045 0.402 0.214 RESID 362 (T): -0.388 0.048 ----- -0.193 0.008 0.511 RESID 363 (I): 0.817 -0.116 ----- 0.476 -0.561 0.249 RESID 364 (S): -0.985 -0.036 ----- -0.746 -0.446 0.339 RESID 365 (A): 1.374 0.216 ----- -0.248 1.929 0.108 RESID 366 (E): -1.552 0.291 ----- -0.872 0.440 -0.061 RESID 367 (G): 5.881 ----- ----- -0.511 ----- 1.653 RESID 368 (E): -0.773 -0.107 ----- -0.034 -0.882 0.237 RESID 369 (D): -1.904 0.112 ----- -1.483 0.434 -0.539 RESID 370 (E): -3.262 -0.057 ----- -0.139 -1.260 -0.779 RESID 371 (Q): 2.356 -0.781 ----- 0.332 -0.545 -0.833 RESID 372 (K): -2.067 -0.466 ----- -0.737 0.226 -0.356 RESID 373 (A): 0.039 -0.531 ----- -0.750 0.552 0.525 RESID 374 (V): -1.241 -0.296 ----- 0.429 0.520 -0.272 RESID 375 (E): -2.890 -0.216 ----- 0.164 -0.085 -0.278 RESID 376 (H): 1.242 -0.219 ----- 1.015 2.171 -0.167 RESID 377 (L): -0.839 -0.328 ----- 0.001 -1.254 -0.214 RESID 378 (V): 0.402 -0.038 ----- -0.415 -0.181 0.467 RESID 379 (K): 0.740 -0.058 ----- -0.296 -0.391 -0.169 RESID 380 (L): -2.037 -0.274 ----- -0.712 0.026 -0.544 RESID 381 (M): -1.078 -0.002 ----- -0.189 1.272 -0.312 RESID 382 (A): -0.822 0.050 ----- -0.204 0.052 0.017 RESID 383 (E): -0.868 0.132 ----- -0.930 0.472 0.162 RESID 384 (L): -1.112 0.125 ----- 0.575 1.469 -0.450 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 80 Average Difference: -0.136 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 77 Average Difference: 0.064 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.681 ppm Count: 82 Average Difference: -0.060 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 76 Average Difference: -0.188 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 80 Average Difference: -0.104 +/- 0.476 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.370 0.882 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.768 -0.089 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.436 2.260 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.694 0.992 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.617 -0.090 RESID 305 (E): N 123.577 123.577 122.669 0.908 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.142 -0.108 RESID 305 (E): CB 32.232 32.232 31.960 0.272 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.814 -0.615 RESID 306 (V): HA 4.509 4.509 4.510 -0.001 RESID 306 (V): CA 60.379 60.379 60.098 0.281 RESID 306 (V): CB 35.210 35.210 35.252 -0.042 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.154 0.277 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.514 -0.495 RESID 307 (T): CB 69.679 69.679 69.723 -0.044 RESID 307 (T): H 8.306 8.306 8.319 -0.013 RESID 308 (I): N 127.284 127.284 127.481 -0.197 RESID 308 (I): HA 3.908 3.908 4.143 -0.235 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.949 -0.568 RESID 308 (I): H 8.772 8.772 8.827 -0.055 RESID 309 (T): N 121.688 121.688 119.437 2.251 RESID 309 (T): HA 4.486 4.486 4.400 0.086 RESID 309 (T): CA 61.526 61.526 61.231 0.295 RESID 309 (T): CB 69.465 69.465 69.347 0.118 RESID 309 (T): H 8.530 8.530 8.422 0.108 RESID 310 (A): N 131.267 131.267 126.333 4.934 RESID 310 (A): HA 4.475 4.475 4.480 -0.005 RESID 310 (A): CA 50.974 50.974 50.603 0.371 RESID 310 (A): CB 18.213 18.213 18.509 -0.296 RESID 310 (A): H 7.615 7.615 7.801 -0.186 RESID 311 (P): HA 4.130 4.130 4.169 -0.039 RESID 311 (P): CA 65.305 65.305 65.618 -0.313 RESID 311 (P): CB 32.111 32.111 32.003 0.108 RESID 312 (N): N 115.324 115.324 114.005 1.319 RESID 312 (N): HA 4.829 4.829 4.838 -0.009 RESID 312 (N): CA 52.752 52.752 51.982 0.770 RESID 312 (N): CB 38.738 38.738 38.806 -0.068 RESID 312 (N): H 8.863 8.863 8.256 0.607 RESID 313 (G): N 107.372 107.372 109.096 -1.724 RESID 313 (G): CA 45.182 45.182 45.583 -0.401 RESID 313 (G): H 8.028 8.028 8.263 -0.235 RESID 314 (L): N 124.337 124.337 125.820 -1.483 RESID 314 (L): HA 4.453 4.453 4.314 0.139 RESID 314 (L): CA 53.395 53.395 53.557 -0.162 RESID 314 (L): CB 40.823 40.823 40.925 -0.102 RESID 314 (L): H 8.270 8.270 7.860 0.410 RESID 315 (H): N 120.117 120.117 119.141 0.976 RESID 315 (H): HA 4.744 4.744 4.486 0.258 RESID 315 (H): CA 54.680 54.680 55.390 -0.710 RESID 315 (H): CB 29.646 29.646 29.833 -0.187 RESID 315 (H): H 6.735 6.735 7.486 -0.751 RESID 316 (T): N 114.368 114.368 112.772 1.596 RESID 316 (T): H 8.220 8.220 8.478 -0.258 RESID 317 (R): N 118.975 118.975 120.758 -1.783 RESID 317 (R): HA 4.309 4.309 4.244 0.065 RESID 317 (R): CA 61.555 61.555 60.348 1.207 RESID 317 (R): CB 27.405 27.405 28.344 -0.939 RESID 317 (R): H 8.604 8.604 8.911 -0.307 RESID 318 (P): HA 4.483 4.483 4.345 0.138 RESID 318 (P): CA 65.177 65.177 65.228 -0.051 RESID 318 (P): CB 31.262 31.262 30.877 0.385 RESID 319 (A): N 122.386 122.386 120.832 1.554 RESID 319 (A): HA 3.798 3.798 4.089 -0.291 RESID 319 (A): CA 55.718 55.718 55.033 0.685 RESID 319 (A): CB 17.611 17.611 18.027 -0.416 RESID 319 (A): H 8.404 8.404 8.138 0.266 RESID 320 (A): N 120.093 120.093 120.973 -0.880 RESID 320 (A): HA 4.010 4.010 4.022 -0.012 RESID 320 (A): CA 55.198 55.198 54.945 0.253 RESID 320 (A): CB 17.559 17.559 18.154 -0.595 RESID 320 (A): H 8.378 8.378 7.858 0.520 RESID 321 (Q): N 119.279 119.279 119.488 -0.209 RESID 321 (Q): HA 3.962 3.962 4.048 -0.086 RESID 321 (Q): CA 59.094 59.094 58.801 0.293 RESID 321 (Q): CB 28.365 28.365 28.794 -0.429 RESID 321 (Q): H 7.534 7.534 7.860 -0.326 RESID 322 (F): N 122.582 122.582 120.837 1.745 RESID 322 (F): HA 3.879 3.879 4.198 -0.319 RESID 322 (F): CA 62.156 62.156 61.541 0.615 RESID 322 (F): CB 39.426 39.426 39.220 0.206 RESID 322 (F): H 8.497 8.497 8.425 0.072 RESID 323 (V): N 120.113 120.113 120.186 -0.073 RESID 323 (V): HA 4.131 4.131 3.809 0.322 RESID 323 (V): CA 65.234 65.234 66.690 -1.456 RESID 323 (V): CB 32.112 32.112 31.387 0.726 RESID 323 (V): H 8.447 8.447 8.179 0.268 RESID 324 (K): N 119.928 119.928 119.472 0.456 RESID 324 (K): HA 3.805 3.805 3.924 -0.119 RESID 324 (K): CA 60.199 60.199 59.929 0.270 RESID 324 (K): CB 32.690 32.690 32.147 0.543 RESID 324 (K): H 7.942 7.942 7.979 -0.037 RESID 325 (E): N 118.058 118.058 118.907 -0.849 RESID 325 (E): HA 3.942 3.942 4.035 -0.093 RESID 325 (E): CA 58.829 58.829 58.945 -0.116 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.739 0.290 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.081 -0.151 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.169 0.409 RESID 326 (A): H 8.837 8.837 8.059 0.778 RESID 327 (K): N 113.329 113.329 116.522 -3.193 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.197 0.964 RESID 327 (K): CB 32.983 32.983 32.292 0.691 RESID 327 (K): H 8.036 8.036 7.914 0.122 RESID 328 (G): N 106.572 106.572 106.179 0.393 RESID 328 (G): CA 45.161 45.161 44.865 0.296 RESID 328 (G): H 7.541 7.541 7.452 0.089 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.175 1.259 RESID 329 (F): CB 40.300 40.300 40.516 -0.216 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.380 3.269 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.506 0.536 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.069 1.287 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.263 -0.264 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.149 -0.087 RESID 332 (E): CB 30.160 30.160 30.105 0.055 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.502 3.404 RESID 333 (I): HA 5.089 5.089 5.005 0.085 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.556 0.413 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.885 3.084 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.300 0.059 RESID 334 (T): CB 71.537 71.537 71.549 -0.012 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.837 1.141 RESID 335 (V): HA 4.851 4.851 4.848 0.003 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.974 0.475 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.765 -1.680 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.653 0.405 RESID 336 (T): H 8.966 8.966 8.814 0.152 RESID 337 (S): N 119.881 119.881 121.221 -1.340 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.540 0.699 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.813 1.836 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.991 0.271 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.760 0.209 RESID 339 (G): CA 45.494 45.494 45.371 0.123 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.292 2.761 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.111 0.096 RESID 340 (K): H 7.963 7.963 7.671 0.292 RESID 341 (S): N 117.412 117.412 117.834 -0.422 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.078 0.543 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.257 0.042 RESID 342 (A): HA 4.559 4.559 4.623 -0.064 RESID 342 (A): CA 51.170 51.170 51.283 -0.114 RESID 342 (A): CB 23.722 23.722 21.691 2.031 RESID 342 (A): H 9.161 9.161 8.825 0.336 RESID 343 (S): N 114.489 114.489 116.496 -2.007 RESID 343 (S): HA 4.789 4.789 4.794 -0.005 RESID 343 (S): CA 57.203 57.203 58.420 -1.217 RESID 343 (S): CB 64.046 64.046 63.953 0.092 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.448 -3.285 RESID 344 (A): HA 4.189 4.189 4.353 -0.164 RESID 344 (A): CA 52.658 52.658 54.030 -1.372 RESID 344 (A): CB 20.200 20.200 18.888 1.312 RESID 344 (A): H 8.415 8.415 8.848 -0.433 RESID 345 (K): N 108.619 108.619 115.513 -6.894 RESID 345 (K): HA 4.311 4.311 4.472 -0.161 RESID 345 (K): CA 55.802 55.802 55.893 -0.091 RESID 345 (K): CB 33.148 33.148 32.873 0.274 RESID 345 (K): H 7.687 7.687 7.654 0.033 RESID 346 (S): N 114.697 114.697 116.462 -1.765 RESID 346 (S): HA 5.110 5.110 4.745 0.365 RESID 346 (S): CA 55.051 55.051 56.162 -1.111 RESID 346 (S): CB 64.795 64.795 63.886 0.909 RESID 346 (S): H 7.188 7.188 7.534 -0.346 RESID 347 (L): N 131.759 131.759 130.871 0.888 RESID 347 (L): HA 4.020 4.020 4.121 -0.101 RESID 347 (L): CA 55.832 55.832 57.335 -1.503 RESID 347 (L): CB 42.283 42.283 41.732 0.551 RESID 347 (L): H 8.980 8.980 8.922 0.058 RESID 348 (F): N 116.329 116.329 116.650 -0.321 RESID 348 (F): HA 4.104 4.104 4.073 0.031 RESID 348 (F): CA 60.981 60.981 61.468 -0.487 RESID 348 (F): CB 39.005 39.005 38.298 0.707 RESID 348 (F): H 8.385 8.385 7.892 0.493 RESID 349 (K): N 117.450 117.450 118.815 -1.365 RESID 349 (K): HA 4.246 4.246 4.199 0.047 RESID 349 (K): CA 57.658 57.658 58.363 -0.705 RESID 349 (K): CB 31.969 31.969 32.334 -0.365 RESID 349 (K): H 7.833 7.833 7.615 0.218 RESID 350 (L): N 125.234 125.234 120.284 4.950 RESID 350 (L): HA 3.736 3.736 4.044 -0.308 RESID 350 (L): CA 58.666 58.666 57.837 0.829 RESID 350 (L): CB 42.628 42.628 41.826 0.802 RESID 350 (L): H 8.670 8.670 8.022 0.648 RESID 351 (Q): N 112.289 112.289 116.862 -4.573 RESID 351 (Q): HA 4.099 4.099 4.120 -0.021 RESID 351 (Q): CA 58.238 58.238 57.653 0.585 RESID 351 (Q): CB 28.978 28.978 28.378 0.600 RESID 351 (Q): H 7.867 7.867 7.834 0.033 RESID 352 (T): N 110.209 110.209 109.807 0.402 RESID 352 (T): CA 63.555 63.555 62.687 0.868 RESID 352 (T): CB 70.209 70.209 69.332 0.877 RESID 352 (T): H 7.570 7.570 7.680 -0.110 RESID 353 (L): N 121.706 121.706 122.573 -0.867 RESID 353 (L): HA 4.220 4.220 4.489 -0.270 RESID 353 (L): CA 55.049 55.049 53.960 1.089 RESID 353 (L): CB 42.437 42.437 43.290 -0.853 RESID 353 (L): H 7.516 7.516 7.353 0.163 RESID 354 (G): N 108.885 108.885 108.458 0.427 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.814 1.228 RESID 355 (L): HA 4.289 4.289 4.685 -0.396 RESID 355 (L): CA 53.624 53.624 53.103 0.521 RESID 355 (L): CB 41.233 41.233 40.989 0.244 RESID 355 (L): H 8.504 8.504 8.154 0.350 RESID 356 (T): N 110.927 110.927 111.754 -0.827 RESID 356 (T): HA 4.220 4.220 4.414 -0.194 RESID 356 (T): CA 60.623 60.623 59.915 0.708 RESID 356 (T): CB 70.600 70.600 70.066 0.534 RESID 356 (T): H 7.201 7.201 7.581 -0.380 RESID 357 (Q): N 123.061 123.061 122.382 0.679 RESID 357 (Q): HA 3.619 3.619 3.843 -0.224 RESID 357 (Q): CA 58.575 58.575 57.638 0.938 RESID 357 (Q): CB 27.945 27.945 28.955 -1.010 RESID 357 (Q): H 8.957 8.957 8.773 0.184 RESID 358 (G): N 116.728 116.728 115.736 0.992 RESID 358 (G): CA 44.650 44.650 45.011 -0.361 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.425 1.100 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.726 0.646 RESID 359 (T): CB 69.436 69.436 70.027 -0.591 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.224 1.656 RESID 360 (V): HA 4.441 4.441 4.534 -0.093 RESID 360 (V): CA 62.348 62.348 62.207 0.141 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.506 1.272 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.978 0.400 RESID 361 (V): H 9.272 9.272 9.057 0.215 RESID 362 (T): N 118.467 118.467 118.865 -0.398 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.088 0.009 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.114 0.818 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.206 0.478 RESID 363 (I): CB 38.474 38.474 39.041 -0.567 RESID 363 (I): H 9.035 9.035 8.789 0.246 RESID 364 (S): N 121.847 121.847 122.832 -0.985 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.400 -0.440 RESID 364 (S): H 9.103 9.103 8.764 0.339 RESID 365 (A): N 124.759 124.759 123.392 1.367 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.488 -0.244 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.145 -1.541 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.120 -0.876 RESID 366 (E): CB 33.530 33.530 33.091 0.439 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.529 5.880 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.571 1.657 RESID 368 (E): N 119.517 119.517 120.291 -0.774 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.745 -1.909 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.450 -1.485 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.292 -3.263 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.297 -1.258 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.031 2.361 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.462 0.333 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.248 -0.738 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.521 0.040 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.906 0.550 RESID 373 (A): H 8.369 8.369 7.847 0.522 RESID 374 (V): N 116.556 116.556 117.800 -1.244 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.520 -0.273 RESID 375 (E): N 117.148 117.148 120.040 -2.892 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.548 -0.084 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.971 1.235 RESID 376 (H): HA 4.191 4.191 4.408 -0.217 RESID 376 (H): CA 60.046 60.046 59.029 1.017 RESID 376 (H): CB 32.449 32.449 30.274 2.175 RESID 376 (H): H 8.224 8.224 8.392 -0.168 RESID 377 (L): N 119.809 119.809 120.648 -0.839 RESID 377 (L): HA 4.002 4.002 4.329 -0.327 RESID 377 (L): CA 57.547 57.547 57.554 -0.007 RESID 377 (L): CB 40.854 40.854 42.106 -1.252 RESID 377 (L): H 7.984 7.984 8.199 -0.215 RESID 378 (V): N 120.501 120.501 120.088 0.413 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.360 -0.413 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.478 0.468 RESID 379 (K): N 121.449 121.449 120.707 0.742 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.571 -2.036 RESID 380 (L): HA 4.002 4.002 4.276 -0.274 RESID 380 (L): CA 57.488 57.488 58.202 -0.714 RESID 380 (L): CB 42.194 42.194 42.168 0.026 RESID 380 (L): H 7.826 7.826 8.370 -0.544 RESID 381 (M): N 116.889 116.889 117.960 -1.071 RESID 381 (M): HA 3.995 3.995 3.997 -0.002 RESID 381 (M): CA 58.773 58.773 58.962 -0.188 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.300 -0.310 RESID 382 (A): N 118.929 118.929 119.758 -0.829 RESID 382 (A): HA 4.282 4.282 4.231 0.051 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.945 0.054 RESID 382 (A): H 7.659 7.659 7.642 0.017 RESID 383 (E): N 117.106 117.106 117.732 -0.626 RESID 383 (E): HA 4.403 4.403 4.265 0.138 RESID 383 (E): CA 56.005 56.005 57.152 -1.147 RESID 383 (E): CB 30.784 30.784 30.310 0.474 RESID 383 (E): H 7.823 7.823 7.664 0.159 RESID 384 (L): N 122.297 122.297 122.649 -0.352 RESID 384 (L): HA 4.239 4.239 4.121 0.118 RESID 384 (L): CA 56.000 56.000 55.071 0.929 RESID 384 (L): CB 43.082 43.082 41.431 1.651 RESID 384 (L): H 7.236 7.236 7.772 -0.536 N HA C CA CB H RESID 303 (Q): 0.882 0.645 ----- -0.071 -0.089 -0.081 RESID 304 (Q): 2.260 -0.167 ----- 0.992 1.054 -0.090 RESID 305 (E): 0.908 -0.029 ----- -0.108 0.272 -0.207 RESID 306 (V): -0.615 -0.001 ----- 0.281 -0.042 0.869 RESID 307 (T): 0.277 -0.003 ----- -0.495 -0.044 -0.013 RESID 308 (I): -0.197 -0.235 ----- 0.599 -0.568 -0.055 RESID 309 (T): 2.251 0.086 ----- 0.295 0.118 0.108 RESID 310 (A): 4.934 -0.005 ----- 0.371 -0.296 -0.186 RESID 311 (P): ----- -0.039 ----- -0.313 0.108 ----- RESID 312 (N): 1.319 -0.009 ----- 0.770 -0.068 0.607 RESID 313 (G): -1.724 ----- ----- -0.401 ----- -0.235 RESID 314 (L): -1.483 0.139 ----- -0.162 -0.102 0.410 RESID 315 (H): 0.976 0.258 ----- -0.710 -0.187 -0.751 RESID 316 (T): 1.596 ----- ----- ----- ----- -0.258 RESID 317 (R): -1.783 0.065 ----- 1.207 -0.939 -0.307 RESID 318 (P): ----- 0.138 ----- -0.051 0.385 ----- RESID 319 (A): 1.554 -0.291 ----- 0.685 -0.416 0.266 RESID 320 (A): -0.880 -0.012 ----- 0.253 -0.595 0.520 RESID 321 (Q): -0.209 -0.086 ----- 0.293 -0.429 -0.326 RESID 322 (F): 1.745 -0.319 ----- 0.615 0.206 0.072 RESID 323 (V): -0.073 0.322 ----- -1.456 0.726 0.268 RESID 324 (K): 0.456 -0.119 ----- 0.270 0.543 -0.037 RESID 325 (E): -0.849 -0.093 ----- -0.116 -0.740 0.290 RESID 326 (A): 2.295 -0.151 ----- 0.292 0.409 0.778 RESID 327 (K): -3.193 -0.229 ----- 0.964 0.691 0.122 RESID 328 (G): 0.393 ----- ----- 0.296 ----- 0.089 RESID 329 (F): 1.073 -0.114 ----- 1.259 -0.216 -0.163 RESID 330 (T): 3.269 -0.149 ----- 0.536 0.183 1.987 RESID 331 (S): 1.755 0.168 ----- 1.287 1.592 1.133 RESID 332 (E): -0.264 -0.046 ----- -0.087 0.055 -0.217 RESID 333 (I): 3.404 0.085 ----- 0.646 0.413 0.597 RESID 334 (T): 3.084 -0.283 ----- 0.059 -0.012 0.834 RESID 335 (V): 1.141 0.003 ----- 0.605 0.475 0.119 RESID 336 (T): -1.680 0.234 ----- -0.574 0.405 0.152 RESID 337 (S): -1.340 -0.095 ----- 0.309 0.699 0.245 RESID 338 (N): 1.836 -0.025 ----- 0.271 -0.139 0.475 RESID 339 (G): 0.209 ----- ----- 0.123 ----- 0.007 RESID 340 (K): 2.761 -0.005 ----- -0.033 0.096 0.292 RESID 341 (S): -0.422 0.052 ----- 0.060 0.543 -0.077 RESID 342 (A): 0.042 -0.064 ----- -0.114 2.031 0.336 RESID 343 (S): -2.007 -0.005 ----- -1.217 0.092 -0.333 RESID 344 (A): -3.285 -0.164 ----- -1.372 1.312 -0.433 RESID 345 (K): -6.894 -0.161 ----- -0.091 0.274 0.033 RESID 346 (S): -1.765 0.365 ----- -1.111 0.909 -0.346 RESID 347 (L): 0.888 -0.101 ----- -1.503 0.551 0.058 RESID 348 (F): -0.321 0.031 ----- -0.487 0.707 0.493 RESID 349 (K): -1.365 0.047 ----- -0.705 -0.365 0.218 RESID 350 (L): 4.950 -0.308 ----- 0.829 0.802 0.648 RESID 351 (Q): -4.573 -0.021 ----- 0.585 0.600 0.033 RESID 352 (T): 0.402 ----- ----- 0.868 0.877 -0.110 RESID 353 (L): -0.867 -0.270 ----- 1.089 -0.853 0.163 RESID 354 (G): 0.427 ----- ----- 1.887 ----- 0.054 RESID 355 (L): 1.228 -0.396 ----- 0.521 0.244 0.350 RESID 356 (T): -0.827 -0.194 ----- 0.708 0.534 -0.380 RESID 357 (Q): 0.679 -0.224 ----- 0.938 -1.010 0.184 RESID 358 (G): 0.992 ----- ----- -0.361 ----- -0.058 RESID 359 (T): 1.100 -0.315 ----- 0.646 -0.591 0.333 RESID 360 (V): 1.656 -0.093 ----- 0.141 -0.564 0.083 RESID 361 (V): 1.272 0.102 ----- -0.047 0.400 0.215 RESID 362 (T): -0.398 0.048 ----- -0.193 0.009 0.513 RESID 363 (I): 0.818 -0.116 ----- 0.478 -0.567 0.246 RESID 364 (S): -0.985 -0.035 ----- -0.747 -0.440 0.339 RESID 365 (A): 1.367 0.215 ----- -0.244 1.928 0.108 RESID 366 (E): -1.541 0.292 ----- -0.876 0.439 -0.061 RESID 367 (G): 5.880 ----- ----- -0.511 ----- 1.657 RESID 368 (E): -0.774 -0.108 ----- -0.034 -0.882 0.237 RESID 369 (D): -1.909 0.112 ----- -1.485 0.433 -0.540 RESID 370 (E): -3.263 -0.057 ----- -0.140 -1.258 -0.779 RESID 371 (Q): 2.361 -0.781 ----- 0.333 -0.546 -0.833 RESID 372 (K): -2.067 -0.467 ----- -0.738 0.225 -0.356 RESID 373 (A): 0.040 -0.532 ----- -0.750 0.550 0.522 RESID 374 (V): -1.244 -0.296 ----- 0.428 0.520 -0.273 RESID 375 (E): -2.892 -0.216 ----- 0.163 -0.084 -0.279 RESID 376 (H): 1.235 -0.217 ----- 1.017 2.175 -0.168 RESID 377 (L): -0.839 -0.327 ----- -0.007 -1.252 -0.215 RESID 378 (V): 0.413 -0.038 ----- -0.413 -0.180 0.468 RESID 379 (K): 0.742 -0.058 ----- -0.297 -0.392 -0.169 RESID 380 (L): -2.036 -0.274 ----- -0.714 0.026 -0.544 RESID 381 (M): -1.071 -0.002 ----- -0.188 1.272 -0.310 RESID 382 (A): -0.829 0.051 ----- -0.207 0.054 0.017 RESID 383 (E): -0.626 0.138 ----- -1.147 0.474 0.159 RESID 384 (L): -0.352 0.118 ----- 0.929 1.651 -0.536 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 80 Average Difference: -0.118 +/- 2.056 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.061 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 82 Average Difference: -0.051 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 0.734 ppm Count: 76 Average Difference: -0.182 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 80 Average Difference: -0.100 +/- 0.472 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.903 -0.465 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.384 0.868 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.845 -0.069 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.741 -0.080 RESID 304 (Q): N 119.696 119.696 117.434 2.262 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.693 0.993 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.666 0.911 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.140 -0.106 RESID 305 (E): CB 32.232 32.232 31.963 0.269 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.814 -0.615 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.098 0.281 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.156 0.275 RESID 307 (T): HA 4.824 4.824 4.829 -0.005 RESID 307 (T): CA 62.019 62.019 62.514 -0.495 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.495 -0.211 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.412 0.591 RESID 308 (I): CB 37.381 37.381 37.944 -0.563 RESID 308 (I): H 8.772 8.772 8.824 -0.052 RESID 309 (T): N 121.688 121.688 119.439 2.249 RESID 309 (T): HA 4.486 4.486 4.401 0.086 RESID 309 (T): CA 61.526 61.526 61.233 0.293 RESID 309 (T): CB 69.465 69.465 69.348 0.117 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 126.293 4.974 RESID 310 (A): HA 4.475 4.475 4.531 -0.056 RESID 310 (A): CA 50.974 50.974 50.716 0.258 RESID 310 (A): CB 18.213 18.213 18.835 -0.622 RESID 310 (A): H 7.615 7.615 7.773 -0.158 RESID 311 (P): HA 4.130 4.130 4.294 -0.164 RESID 311 (P): CA 65.305 65.305 65.432 -0.127 RESID 311 (P): CB 32.111 32.111 31.974 0.137 RESID 312 (N): N 115.324 115.324 113.980 1.344 RESID 312 (N): HA 4.829 4.829 4.828 0.001 RESID 312 (N): CA 52.752 52.752 52.005 0.747 RESID 312 (N): CB 38.738 38.738 38.818 -0.080 RESID 312 (N): H 8.863 8.863 8.219 0.644 RESID 313 (G): N 107.372 107.372 109.307 -1.935 RESID 313 (G): CA 45.182 45.182 45.590 -0.408 RESID 313 (G): H 8.028 8.028 8.253 -0.225 RESID 314 (L): N 124.337 124.337 125.725 -1.388 RESID 314 (L): HA 4.453 4.453 4.260 0.193 RESID 314 (L): CA 53.395 53.395 53.699 -0.304 RESID 314 (L): CB 40.823 40.823 40.696 0.127 RESID 314 (L): H 8.270 8.270 7.932 0.338 RESID 315 (H): N 120.117 120.117 117.860 2.257 RESID 315 (H): HA 4.744 4.744 4.437 0.307 RESID 315 (H): CA 54.680 54.680 55.402 -0.722 RESID 315 (H): CB 29.646 29.646 29.832 -0.186 RESID 315 (H): H 6.735 6.735 7.523 -0.788 RESID 316 (T): N 114.368 114.368 112.411 1.957 RESID 316 (T): H 8.220 8.220 8.457 -0.237 RESID 317 (R): N 118.975 118.975 120.802 -1.827 RESID 317 (R): HA 4.309 4.309 4.265 0.044 RESID 317 (R): CA 61.555 61.555 60.184 1.371 RESID 317 (R): CB 27.405 27.405 28.338 -0.933 RESID 317 (R): H 8.604 8.604 8.884 -0.280 RESID 318 (P): HA 4.483 4.483 4.324 0.159 RESID 318 (P): CA 65.177 65.177 65.220 -0.043 RESID 318 (P): CB 31.262 31.262 30.838 0.424 RESID 319 (A): N 122.386 122.386 120.751 1.635 RESID 319 (A): HA 3.798 3.798 4.085 -0.287 RESID 319 (A): CA 55.718 55.718 55.037 0.681 RESID 319 (A): CB 17.611 17.611 18.019 -0.408 RESID 319 (A): H 8.404 8.404 7.955 0.449 RESID 320 (A): N 120.093 120.093 120.926 -0.833 RESID 320 (A): HA 4.010 4.010 4.014 -0.004 RESID 320 (A): CA 55.198 55.198 54.928 0.270 RESID 320 (A): CB 17.559 17.559 18.160 -0.601 RESID 320 (A): H 8.378 8.378 7.712 0.666 RESID 321 (Q): N 119.279 119.279 119.510 -0.231 RESID 321 (Q): HA 3.962 3.962 4.045 -0.083 RESID 321 (Q): CA 59.094 59.094 58.807 0.287 RESID 321 (Q): CB 28.365 28.365 28.783 -0.418 RESID 321 (Q): H 7.534 7.534 7.866 -0.332 RESID 322 (F): N 122.582 122.582 120.381 2.201 RESID 322 (F): HA 3.879 3.879 4.179 -0.300 RESID 322 (F): CA 62.156 62.156 61.553 0.603 RESID 322 (F): CB 39.426 39.426 39.219 0.207 RESID 322 (F): H 8.497 8.497 8.379 0.118 RESID 323 (V): N 120.113 120.113 120.575 -0.462 RESID 323 (V): HA 4.131 4.131 3.707 0.424 RESID 323 (V): CA 65.234 65.234 66.372 -1.138 RESID 323 (V): CB 32.112 32.112 31.771 0.341 RESID 323 (V): H 8.447 8.447 8.167 0.280 RESID 324 (K): N 119.928 119.928 119.208 0.720 RESID 324 (K): HA 3.805 3.805 3.895 -0.090 RESID 324 (K): CA 60.199 60.199 59.787 0.412 RESID 324 (K): CB 32.690 32.690 32.155 0.535 RESID 324 (K): H 7.942 7.942 7.908 0.034 RESID 325 (E): N 118.058 118.058 118.890 -0.832 RESID 325 (E): HA 3.942 3.942 4.035 -0.093 RESID 325 (E): CA 58.829 58.829 58.944 -0.116 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.735 0.294 RESID 326 (A): N 125.662 125.662 123.375 2.287 RESID 326 (A): HA 3.930 3.930 4.080 -0.150 RESID 326 (A): CA 55.533 55.533 55.240 0.293 RESID 326 (A): CB 18.578 18.578 18.167 0.411 RESID 326 (A): H 8.837 8.837 8.058 0.779 RESID 327 (K): N 113.329 113.329 116.530 -3.201 RESID 327 (K): HA 3.880 3.880 4.107 -0.227 RESID 327 (K): CA 59.161 59.161 58.202 0.959 RESID 327 (K): CB 32.983 32.983 32.289 0.694 RESID 327 (K): H 8.036 8.036 7.911 0.125 RESID 328 (G): N 106.572 106.572 106.172 0.400 RESID 328 (G): CA 45.161 45.161 44.866 0.295 RESID 328 (G): H 7.541 7.541 7.451 0.090 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.179 1.255 RESID 329 (F): CB 40.300 40.300 40.510 -0.209 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.386 3.263 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.508 0.534 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.069 1.287 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.061 1.135 RESID 332 (E): N 121.999 121.999 122.272 -0.273 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.148 -0.086 RESID 332 (E): CB 30.160 30.160 30.106 0.054 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.505 3.401 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.866 0.647 RESID 333 (I): CB 41.969 41.969 41.553 0.416 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.889 3.080 RESID 334 (T): HA 4.911 4.911 5.193 -0.282 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.548 -0.011 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.856 1.122 RESID 335 (V): HA 4.851 4.851 4.848 0.003 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.967 0.483 RESID 335 (V): H 9.304 9.304 9.182 0.122 RESID 336 (T): N 123.085 123.085 124.764 -1.679 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.546 -0.573 RESID 336 (T): CB 71.058 71.058 70.656 0.402 RESID 336 (T): H 8.966 8.966 8.812 0.154 RESID 337 (S): N 119.881 119.881 121.221 -1.340 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.540 0.699 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.816 1.833 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.762 0.207 RESID 339 (G): CA 45.494 45.494 45.371 0.123 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.294 2.759 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.109 0.098 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.840 -0.428 RESID 341 (S): HA 5.791 5.791 5.738 0.053 RESID 341 (S): CA 57.009 57.009 56.951 0.058 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.581 -0.076 RESID 342 (A): N 124.299 124.299 124.261 0.038 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.284 -0.114 RESID 342 (A): CB 23.722 23.722 21.690 2.032 RESID 342 (A): H 9.161 9.161 8.823 0.338 RESID 343 (S): N 114.489 114.489 116.502 -2.013 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.421 -1.218 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.453 -3.290 RESID 344 (A): HA 4.189 4.189 4.350 -0.161 RESID 344 (A): CA 52.658 52.658 54.031 -1.373 RESID 344 (A): CB 20.200 20.200 18.885 1.315 RESID 344 (A): H 8.415 8.415 8.849 -0.434 RESID 345 (K): N 108.619 108.619 116.760 -8.141 RESID 345 (K): HA 4.311 4.311 4.506 -0.195 RESID 345 (K): CA 55.802 55.802 55.840 -0.038 RESID 345 (K): CB 33.148 33.148 32.916 0.232 RESID 345 (K): H 7.687 7.687 7.781 -0.094 RESID 346 (S): N 114.697 114.697 116.478 -1.781 RESID 346 (S): HA 5.110 5.110 4.842 0.268 RESID 346 (S): CA 55.051 55.051 57.303 -2.252 RESID 346 (S): CB 64.795 64.795 64.736 0.059 RESID 346 (S): H 7.188 7.188 7.680 -0.492 RESID 347 (L): N 131.759 131.759 128.584 3.175 RESID 347 (L): HA 4.020 4.020 4.054 -0.034 RESID 347 (L): CA 55.832 55.832 57.556 -1.724 RESID 347 (L): CB 42.283 42.283 41.906 0.377 RESID 347 (L): H 8.980 8.980 8.774 0.206 RESID 348 (F): N 116.329 116.329 117.057 -0.728 RESID 348 (F): HA 4.104 4.104 4.129 -0.025 RESID 348 (F): CA 60.981 60.981 61.688 -0.707 RESID 348 (F): CB 39.005 39.005 38.356 0.649 RESID 348 (F): H 8.385 8.385 7.980 0.405 RESID 349 (K): N 117.450 117.450 118.777 -1.327 RESID 349 (K): HA 4.246 4.246 4.199 0.047 RESID 349 (K): CA 57.658 57.658 58.359 -0.701 RESID 349 (K): CB 31.969 31.969 31.940 0.029 RESID 349 (K): H 7.833 7.833 7.874 -0.041 RESID 350 (L): N 125.234 125.234 119.761 5.473 RESID 350 (L): HA 3.736 3.736 4.038 -0.302 RESID 350 (L): CA 58.666 58.666 58.025 0.641 RESID 350 (L): CB 42.628 42.628 41.771 0.857 RESID 350 (L): H 8.670 8.670 8.022 0.648 RESID 351 (Q): N 112.289 112.289 116.887 -4.598 RESID 351 (Q): HA 4.099 4.099 4.121 -0.022 RESID 351 (Q): CA 58.238 58.238 57.656 0.582 RESID 351 (Q): CB 28.978 28.978 28.389 0.589 RESID 351 (Q): H 7.867 7.867 7.820 0.047 RESID 352 (T): N 110.209 110.209 109.326 0.883 RESID 352 (T): CA 63.555 63.555 62.829 0.726 RESID 352 (T): CB 70.209 70.209 69.425 0.784 RESID 352 (T): H 7.570 7.570 7.684 -0.114 RESID 353 (L): N 121.706 121.706 122.730 -1.024 RESID 353 (L): HA 4.220 4.220 4.495 -0.275 RESID 353 (L): CA 55.049 55.049 53.977 1.072 RESID 353 (L): CB 42.437 42.437 43.317 -0.880 RESID 353 (L): H 7.516 7.516 7.338 0.178 RESID 354 (G): N 108.885 108.885 108.463 0.422 RESID 354 (G): CA 46.778 46.778 44.893 1.885 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.716 1.326 RESID 355 (L): HA 4.289 4.289 4.685 -0.396 RESID 355 (L): CA 53.624 53.624 53.043 0.581 RESID 355 (L): CB 41.233 41.233 40.990 0.243 RESID 355 (L): H 8.504 8.504 8.169 0.335 RESID 356 (T): N 110.927 110.927 112.738 -1.811 RESID 356 (T): HA 4.220 4.220 4.420 -0.200 RESID 356 (T): CA 60.623 60.623 59.944 0.680 RESID 356 (T): CB 70.600 70.600 70.154 0.446 RESID 356 (T): H 7.201 7.201 7.567 -0.366 RESID 357 (Q): N 123.061 123.061 121.826 1.235 RESID 357 (Q): HA 3.619 3.619 3.884 -0.265 RESID 357 (Q): CA 58.575 58.575 57.654 0.921 RESID 357 (Q): CB 27.945 27.945 28.946 -1.001 RESID 357 (Q): H 8.957 8.957 8.793 0.164 RESID 358 (G): N 116.728 116.728 115.692 1.036 RESID 358 (G): CA 44.650 44.650 45.011 -0.361 RESID 358 (G): H 9.321 9.321 9.380 -0.059 RESID 359 (T): N 119.525 119.525 118.432 1.093 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.727 0.645 RESID 359 (T): CB 69.436 69.436 70.027 -0.591 RESID 359 (T): H 7.904 7.904 7.572 0.332 RESID 360 (V): N 128.880 128.880 127.230 1.650 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.210 0.138 RESID 360 (V): CB 31.958 31.958 32.518 -0.560 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.504 1.274 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.762 -0.046 RESID 361 (V): CB 34.378 34.378 33.979 0.399 RESID 361 (V): H 9.272 9.272 9.059 0.213 RESID 362 (T): N 118.467 118.467 118.849 -0.382 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.695 -0.188 RESID 362 (T): CB 70.097 70.097 70.091 0.006 RESID 362 (T): H 8.869 8.869 8.357 0.512 RESID 363 (I): N 129.932 129.932 129.117 0.815 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.208 0.476 RESID 363 (I): CB 38.474 38.474 39.036 -0.562 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.834 -0.987 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.401 -0.441 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.386 1.373 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.490 -0.246 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.148 -1.544 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.118 -0.874 RESID 366 (E): CB 33.530 33.530 33.094 0.436 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.530 5.879 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.573 1.655 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.919 -0.883 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.745 -1.909 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.447 -1.482 RESID 369 (D): CB 39.826 39.826 39.392 0.433 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.292 -3.263 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.298 -1.259 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.032 2.360 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.462 0.333 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.246 -0.736 RESID 372 (K): CB 32.332 32.332 32.106 0.226 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.523 0.038 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.904 0.551 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.794 -1.238 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.963 0.430 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.519 -0.272 RESID 375 (E): N 117.148 117.148 120.045 -2.897 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.964 1.242 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.026 1.020 RESID 376 (H): CB 32.449 32.449 30.276 2.173 RESID 376 (H): H 8.224 8.224 8.390 -0.166 RESID 377 (L): N 119.809 119.809 120.651 -0.842 RESID 377 (L): HA 4.002 4.002 4.330 -0.328 RESID 377 (L): CA 57.547 57.547 57.548 -0.001 RESID 377 (L): CB 40.854 40.854 42.106 -1.252 RESID 377 (L): H 7.984 7.984 8.201 -0.217 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.363 -0.416 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.408 -0.393 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.574 -2.039 RESID 380 (L): HA 4.002 4.002 4.277 -0.275 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.170 0.024 RESID 380 (L): H 7.826 7.826 8.373 -0.547 RESID 381 (M): N 116.889 116.889 117.965 -1.076 RESID 381 (M): HA 3.995 3.995 3.999 -0.004 RESID 381 (M): CA 58.773 58.773 58.962 -0.189 RESID 381 (M): CB 33.840 33.840 32.570 1.270 RESID 381 (M): H 7.990 7.990 8.303 -0.313 RESID 382 (A): N 118.929 118.929 119.763 -0.834 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.873 -0.203 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.643 0.016 RESID 383 (E): N 117.106 117.106 117.965 -0.859 RESID 383 (E): HA 4.403 4.403 4.272 0.131 RESID 383 (E): CA 56.005 56.005 56.950 -0.945 RESID 383 (E): CB 30.784 30.784 30.308 0.476 RESID 383 (E): H 7.823 7.823 7.662 0.161 RESID 384 (L): N 122.297 122.297 123.391 -1.094 RESID 384 (L): HA 4.239 4.239 4.115 0.124 RESID 384 (L): CA 56.000 56.000 55.435 0.565 RESID 384 (L): CB 43.082 43.082 41.612 1.470 RESID 384 (L): H 7.236 7.236 7.686 -0.450 N HA C CA CB H RESID 303 (Q): 0.868 0.645 ----- -0.069 -0.090 -0.080 RESID 304 (Q): 2.262 -0.167 ----- 0.993 1.054 -0.091 RESID 305 (E): 0.911 -0.029 ----- -0.106 0.269 -0.207 RESID 306 (V): -0.615 -0.002 ----- 0.281 -0.043 0.868 RESID 307 (T): 0.275 -0.005 ----- -0.495 -0.043 -0.014 RESID 308 (I): -0.211 -0.236 ----- 0.591 -0.563 -0.052 RESID 309 (T): 2.249 0.086 ----- 0.293 0.117 0.107 RESID 310 (A): 4.974 -0.056 ----- 0.258 -0.622 -0.158 RESID 311 (P): ----- -0.164 ----- -0.127 0.137 ----- RESID 312 (N): 1.344 0.001 ----- 0.747 -0.080 0.644 RESID 313 (G): -1.935 ----- ----- -0.408 ----- -0.225 RESID 314 (L): -1.388 0.193 ----- -0.304 0.127 0.338 RESID 315 (H): 2.257 0.307 ----- -0.722 -0.186 -0.788 RESID 316 (T): 1.957 ----- ----- ----- ----- -0.237 RESID 317 (R): -1.827 0.044 ----- 1.371 -0.933 -0.280 RESID 318 (P): ----- 0.159 ----- -0.043 0.424 ----- RESID 319 (A): 1.635 -0.287 ----- 0.681 -0.408 0.449 RESID 320 (A): -0.833 -0.004 ----- 0.270 -0.601 0.666 RESID 321 (Q): -0.231 -0.083 ----- 0.287 -0.418 -0.332 RESID 322 (F): 2.201 -0.300 ----- 0.603 0.207 0.118 RESID 323 (V): -0.462 0.424 ----- -1.138 0.341 0.280 RESID 324 (K): 0.720 -0.090 ----- 0.412 0.535 0.034 RESID 325 (E): -0.832 -0.093 ----- -0.116 -0.740 0.294 RESID 326 (A): 2.287 -0.150 ----- 0.293 0.411 0.779 RESID 327 (K): -3.201 -0.227 ----- 0.959 0.694 0.125 RESID 328 (G): 0.400 ----- ----- 0.295 ----- 0.090 RESID 329 (F): 1.073 -0.114 ----- 1.255 -0.209 -0.163 RESID 330 (T): 3.263 -0.149 ----- 0.534 0.184 1.986 RESID 331 (S): 1.755 0.168 ----- 1.287 1.592 1.135 RESID 332 (E): -0.273 -0.046 ----- -0.086 0.054 -0.217 RESID 333 (I): 3.401 0.084 ----- 0.647 0.416 0.596 RESID 334 (T): 3.080 -0.282 ----- 0.057 -0.011 0.835 RESID 335 (V): 1.122 0.003 ----- 0.605 0.483 0.122 RESID 336 (T): -1.679 0.234 ----- -0.573 0.402 0.154 RESID 337 (S): -1.340 -0.095 ----- 0.309 0.699 0.245 RESID 338 (N): 1.833 -0.025 ----- 0.269 -0.140 0.474 RESID 339 (G): 0.207 ----- ----- 0.123 ----- 0.007 RESID 340 (K): 2.759 -0.004 ----- -0.033 0.098 0.294 RESID 341 (S): -0.428 0.053 ----- 0.058 0.547 -0.076 RESID 342 (A): 0.038 -0.063 ----- -0.114 2.032 0.338 RESID 343 (S): -2.013 -0.004 ----- -1.218 0.096 -0.333 RESID 344 (A): -3.290 -0.161 ----- -1.373 1.315 -0.434 RESID 345 (K): -8.141 -0.195 ----- -0.038 0.232 -0.094 RESID 346 (S): -1.781 0.268 ----- -2.252 0.059 -0.492 RESID 347 (L): 3.175 -0.034 ----- -1.724 0.377 0.206 RESID 348 (F): -0.728 -0.025 ----- -0.707 0.649 0.405 RESID 349 (K): -1.327 0.047 ----- -0.701 0.029 -0.041 RESID 350 (L): 5.473 -0.302 ----- 0.641 0.857 0.648 RESID 351 (Q): -4.598 -0.022 ----- 0.582 0.589 0.047 RESID 352 (T): 0.883 ----- ----- 0.726 0.784 -0.114 RESID 353 (L): -1.024 -0.275 ----- 1.072 -0.880 0.178 RESID 354 (G): 0.422 ----- ----- 1.885 ----- 0.054 RESID 355 (L): 1.326 -0.396 ----- 0.581 0.243 0.335 RESID 356 (T): -1.811 -0.200 ----- 0.680 0.446 -0.366 RESID 357 (Q): 1.235 -0.265 ----- 0.921 -1.001 0.164 RESID 358 (G): 1.036 ----- ----- -0.361 ----- -0.059 RESID 359 (T): 1.093 -0.315 ----- 0.645 -0.591 0.332 RESID 360 (V): 1.650 -0.094 ----- 0.138 -0.560 0.082 RESID 361 (V): 1.274 0.102 ----- -0.046 0.399 0.213 RESID 362 (T): -0.382 0.047 ----- -0.188 0.006 0.512 RESID 363 (I): 0.815 -0.116 ----- 0.476 -0.562 0.247 RESID 364 (S): -0.987 -0.035 ----- -0.746 -0.441 0.337 RESID 365 (A): 1.373 0.216 ----- -0.246 1.928 0.108 RESID 366 (E): -1.544 0.292 ----- -0.874 0.436 -0.061 RESID 367 (G): 5.879 ----- ----- -0.511 ----- 1.655 RESID 368 (E): -0.773 -0.108 ----- -0.032 -0.883 0.237 RESID 369 (D): -1.909 0.112 ----- -1.482 0.433 -0.539 RESID 370 (E): -3.263 -0.057 ----- -0.140 -1.259 -0.779 RESID 371 (Q): 2.360 -0.782 ----- 0.333 -0.546 -0.833 RESID 372 (K): -2.067 -0.467 ----- -0.736 0.226 -0.355 RESID 373 (A): 0.038 -0.532 ----- -0.750 0.551 0.523 RESID 374 (V): -1.238 -0.296 ----- 0.430 0.519 -0.272 RESID 375 (E): -2.897 -0.216 ----- 0.162 -0.085 -0.277 RESID 376 (H): 1.242 -0.219 ----- 1.020 2.173 -0.166 RESID 377 (L): -0.842 -0.328 ----- -0.001 -1.252 -0.217 RESID 378 (V): 0.404 -0.038 ----- -0.416 -0.180 0.466 RESID 379 (K): 0.741 -0.058 ----- -0.297 -0.393 -0.169 RESID 380 (L): -2.039 -0.275 ----- -0.712 0.024 -0.547 RESID 381 (M): -1.076 -0.004 ----- -0.189 1.270 -0.313 RESID 382 (A): -0.834 0.049 ----- -0.203 0.052 0.016 RESID 383 (E): -0.859 0.131 ----- -0.945 0.476 0.161 RESID 384 (L): -1.094 0.124 ----- 0.565 1.470 -0.450 DATA CS_STAT_INFO N RMS: 2.192 ppm Count: 80 Average Difference: -0.144 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 77 Average Difference: 0.062 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.723 ppm Count: 82 Average Difference: -0.032 +/- 0.727 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 76 Average Difference: -0.163 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 80 Average Difference: -0.101 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.239 -0.327 RESID 303 (Q): N 123.252 123.252 122.369 0.883 RESID 303 (Q): HA 5.706 5.706 5.060 0.646 RESID 303 (Q): CA 53.776 53.776 53.848 -0.072 RESID 303 (Q): CB 32.679 32.679 32.767 -0.088 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.441 2.255 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.690 0.996 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.617 -0.090 RESID 305 (E): N 123.577 123.577 122.660 0.917 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.137 -0.103 RESID 305 (E): CB 32.232 32.232 31.964 0.268 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.820 -0.621 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.096 0.283 RESID 306 (V): CB 35.210 35.210 35.252 -0.042 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.157 0.274 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.516 -0.497 RESID 307 (T): CB 69.679 69.679 69.721 -0.042 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.492 -0.208 RESID 308 (I): HA 3.908 3.908 4.142 -0.234 RESID 308 (I): CA 62.003 62.003 61.410 0.593 RESID 308 (I): CB 37.381 37.381 37.943 -0.562 RESID 308 (I): H 8.772 8.772 8.824 -0.052 RESID 309 (T): N 121.688 121.688 119.443 2.245 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.235 0.291 RESID 309 (T): CB 69.465 69.465 69.343 0.122 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 126.338 4.929 RESID 310 (A): HA 4.475 4.475 4.479 -0.004 RESID 310 (A): CA 50.974 50.974 50.598 0.376 RESID 310 (A): CB 18.213 18.213 18.501 -0.288 RESID 310 (A): H 7.615 7.615 7.801 -0.186 RESID 311 (P): HA 4.130 4.130 4.301 -0.171 RESID 311 (P): CA 65.305 65.305 65.581 -0.276 RESID 311 (P): CB 32.111 32.111 31.874 0.237 RESID 312 (N): N 115.324 115.324 113.603 1.721 RESID 312 (N): HA 4.829 4.829 4.803 0.026 RESID 312 (N): CA 52.752 52.752 52.072 0.680 RESID 312 (N): CB 38.738 38.738 38.910 -0.172 RESID 312 (N): H 8.863 8.863 8.314 0.549 RESID 313 (G): N 107.372 107.372 109.097 -1.725 RESID 313 (G): CA 45.182 45.182 45.564 -0.382 RESID 313 (G): H 8.028 8.028 8.257 -0.229 RESID 314 (L): N 124.337 124.337 125.785 -1.448 RESID 314 (L): HA 4.453 4.453 4.323 0.130 RESID 314 (L): CA 53.395 53.395 53.705 -0.310 RESID 314 (L): CB 40.823 40.823 41.054 -0.231 RESID 314 (L): H 8.270 8.270 7.904 0.366 RESID 315 (H): N 120.117 120.117 119.860 0.257 RESID 315 (H): HA 4.744 4.744 4.560 0.184 RESID 315 (H): CA 54.680 54.680 55.164 -0.485 RESID 315 (H): CB 29.646 29.646 29.931 -0.285 RESID 315 (H): H 6.735 6.735 7.471 -0.736 RESID 316 (T): N 114.368 114.368 112.150 2.218 RESID 316 (T): H 8.220 8.220 8.502 -0.282 RESID 317 (R): N 118.975 118.975 120.846 -1.871 RESID 317 (R): HA 4.309 4.309 4.242 0.067 RESID 317 (R): CA 61.555 61.555 60.309 1.246 RESID 317 (R): CB 27.405 27.405 28.343 -0.938 RESID 317 (R): H 8.604 8.604 8.902 -0.298 RESID 318 (P): HA 4.483 4.483 4.326 0.157 RESID 318 (P): CA 65.177 65.177 65.226 -0.049 RESID 318 (P): CB 31.262 31.262 30.865 0.397 RESID 319 (A): N 122.386 122.386 120.839 1.547 RESID 319 (A): HA 3.798 3.798 4.088 -0.290 RESID 319 (A): CA 55.718 55.718 55.038 0.680 RESID 319 (A): CB 17.611 17.611 18.034 -0.423 RESID 319 (A): H 8.404 8.404 8.221 0.183 RESID 320 (A): N 120.093 120.093 120.979 -0.886 RESID 320 (A): HA 4.010 4.010 4.023 -0.013 RESID 320 (A): CA 55.198 55.198 54.947 0.251 RESID 320 (A): CB 17.559 17.559 18.167 -0.608 RESID 320 (A): H 8.378 8.378 7.896 0.482 RESID 321 (Q): N 119.279 119.279 119.517 -0.238 RESID 321 (Q): HA 3.962 3.962 4.048 -0.086 RESID 321 (Q): CA 59.094 59.094 58.811 0.283 RESID 321 (Q): CB 28.365 28.365 28.782 -0.417 RESID 321 (Q): H 7.534 7.534 7.867 -0.333 RESID 322 (F): N 122.582 122.582 120.804 1.778 RESID 322 (F): HA 3.879 3.879 4.198 -0.319 RESID 322 (F): CA 62.156 62.156 61.543 0.613 RESID 322 (F): CB 39.426 39.426 39.220 0.206 RESID 322 (F): H 8.497 8.497 8.427 0.070 RESID 323 (V): N 120.113 120.113 120.231 -0.118 RESID 323 (V): HA 4.131 4.131 3.820 0.311 RESID 323 (V): CA 65.234 65.234 66.565 -1.331 RESID 323 (V): CB 32.112 32.112 31.344 0.768 RESID 323 (V): H 8.447 8.447 8.180 0.267 RESID 324 (K): N 119.928 119.928 119.493 0.435 RESID 324 (K): HA 3.805 3.805 3.926 -0.121 RESID 324 (K): CA 60.199 60.199 59.942 0.257 RESID 324 (K): CB 32.690 32.690 32.155 0.535 RESID 324 (K): H 7.942 7.942 7.978 -0.036 RESID 325 (E): N 118.058 118.058 118.900 -0.842 RESID 325 (E): HA 3.942 3.942 4.036 -0.094 RESID 325 (E): CA 58.829 58.829 58.949 -0.120 RESID 325 (E): CB 28.983 28.983 29.724 -0.741 RESID 325 (E): H 8.029 8.029 7.737 0.292 RESID 326 (A): N 125.662 125.662 123.375 2.287 RESID 326 (A): HA 3.930 3.930 4.082 -0.152 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.160 0.418 RESID 326 (A): H 8.837 8.837 8.065 0.772 RESID 327 (K): N 113.329 113.329 116.554 -3.225 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.191 0.970 RESID 327 (K): CB 32.983 32.983 32.299 0.684 RESID 327 (K): H 8.036 8.036 7.912 0.124 RESID 328 (G): N 106.572 106.572 106.157 0.415 RESID 328 (G): CA 45.161 45.161 44.872 0.289 RESID 328 (G): H 7.541 7.541 7.450 0.091 RESID 329 (F): N 120.541 120.541 119.467 1.074 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.177 1.257 RESID 329 (F): CB 40.300 40.300 40.517 -0.217 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.387 3.262 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.510 0.532 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.031 1.985 RESID 331 (S): N 120.899 120.899 119.146 1.753 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.072 1.284 RESID 331 (S): CB 65.564 65.564 63.970 1.594 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.266 -0.267 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.148 -0.085 RESID 332 (E): CB 30.160 30.160 30.106 0.054 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.502 3.404 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.556 0.413 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.884 3.085 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.301 0.058 RESID 334 (T): CB 71.537 71.537 71.551 -0.014 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.839 1.139 RESID 335 (V): HA 4.851 4.851 4.849 0.002 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.970 0.479 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.761 -1.676 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.549 -0.576 RESID 336 (T): CB 71.058 71.058 70.655 0.403 RESID 336 (T): H 8.966 8.966 8.814 0.152 RESID 337 (S): N 119.881 119.881 121.221 -1.340 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.318 0.310 RESID 337 (S): CB 65.239 65.239 64.541 0.698 RESID 337 (S): H 9.168 9.168 8.924 0.244 RESID 338 (N): N 128.649 128.649 126.817 1.832 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.764 0.205 RESID 339 (G): CA 45.494 45.494 45.374 0.120 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.287 2.766 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.112 0.095 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.832 -0.420 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.076 0.544 RESID 341 (S): H 8.505 8.505 8.581 -0.076 RESID 342 (A): N 124.299 124.299 124.258 0.041 RESID 342 (A): HA 4.559 4.559 4.623 -0.064 RESID 342 (A): CA 51.170 51.170 51.285 -0.115 RESID 342 (A): CB 23.722 23.722 21.690 2.032 RESID 342 (A): H 9.161 9.161 8.824 0.337 RESID 343 (S): N 114.489 114.489 116.503 -2.014 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.424 -1.221 RESID 343 (S): CB 64.046 64.046 63.951 0.095 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.450 -3.287 RESID 344 (A): HA 4.189 4.189 4.354 -0.165 RESID 344 (A): CA 52.658 52.658 54.028 -1.370 RESID 344 (A): CB 20.200 20.200 18.887 1.313 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 116.301 -7.682 RESID 345 (K): HA 4.311 4.311 4.505 -0.194 RESID 345 (K): CA 55.802 55.802 55.851 -0.049 RESID 345 (K): CB 33.148 33.148 32.954 0.194 RESID 345 (K): H 7.687 7.687 7.769 -0.082 RESID 346 (S): N 114.697 114.697 116.986 -2.289 RESID 346 (S): HA 5.110 5.110 4.829 0.281 RESID 346 (S): CA 55.051 55.051 57.060 -2.009 RESID 346 (S): CB 64.795 64.795 64.114 0.681 RESID 346 (S): H 7.188 7.188 7.718 -0.530 RESID 347 (L): N 131.759 131.759 128.689 3.070 RESID 347 (L): HA 4.020 4.020 4.069 -0.049 RESID 347 (L): CA 55.832 55.832 57.565 -1.733 RESID 347 (L): CB 42.283 42.283 41.961 0.322 RESID 347 (L): H 8.980 8.980 8.800 0.180 RESID 348 (F): N 116.329 116.329 117.067 -0.738 RESID 348 (F): HA 4.104 4.104 4.124 -0.020 RESID 348 (F): CA 60.981 60.981 61.667 -0.686 RESID 348 (F): CB 39.005 39.005 38.410 0.595 RESID 348 (F): H 8.385 8.385 8.086 0.299 RESID 349 (K): N 117.450 117.450 118.482 -1.032 RESID 349 (K): HA 4.246 4.246 4.189 0.057 RESID 349 (K): CA 57.658 57.658 58.284 -0.626 RESID 349 (K): CB 31.969 31.969 31.952 0.017 RESID 349 (K): H 7.833 7.833 7.878 -0.045 RESID 350 (L): N 125.234 125.234 118.933 6.301 RESID 350 (L): HA 3.736 3.736 4.027 -0.291 RESID 350 (L): CA 58.666 58.666 57.914 0.752 RESID 350 (L): CB 42.628 42.628 41.777 0.851 RESID 350 (L): H 8.670 8.670 7.967 0.703 RESID 351 (Q): N 112.289 112.289 116.985 -4.696 RESID 351 (Q): HA 4.099 4.099 4.131 -0.032 RESID 351 (Q): CA 58.238 58.238 57.487 0.751 RESID 351 (Q): CB 28.978 28.978 28.453 0.525 RESID 351 (Q): H 7.867 7.867 7.858 0.009 RESID 352 (T): N 110.209 110.209 110.016 0.193 RESID 352 (T): CA 63.555 63.555 62.744 0.811 RESID 352 (T): CB 70.209 70.209 69.271 0.938 RESID 352 (T): H 7.570 7.570 7.600 -0.030 RESID 353 (L): N 121.706 121.706 122.127 -0.421 RESID 353 (L): HA 4.220 4.220 4.493 -0.273 RESID 353 (L): CA 55.049 55.049 53.787 1.262 RESID 353 (L): CB 42.437 42.437 43.327 -0.890 RESID 353 (L): H 7.516 7.516 7.331 0.185 RESID 354 (G): N 108.885 108.885 108.459 0.426 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.789 1.253 RESID 355 (L): HA 4.289 4.289 4.672 -0.383 RESID 355 (L): CA 53.624 53.624 53.093 0.531 RESID 355 (L): CB 41.233 41.233 40.920 0.313 RESID 355 (L): H 8.504 8.504 8.168 0.336 RESID 356 (T): N 110.927 110.927 111.577 -0.650 RESID 356 (T): HA 4.220 4.220 4.410 -0.190 RESID 356 (T): CA 60.623 60.623 60.189 0.434 RESID 356 (T): CB 70.600 70.600 70.313 0.287 RESID 356 (T): H 7.201 7.201 7.593 -0.392 RESID 357 (Q): N 123.061 123.061 122.683 0.378 RESID 357 (Q): HA 3.619 3.619 3.848 -0.229 RESID 357 (Q): CA 58.575 58.575 57.669 0.906 RESID 357 (Q): CB 27.945 27.945 28.964 -1.019 RESID 357 (Q): H 8.957 8.957 8.760 0.197 RESID 358 (G): N 116.728 116.728 115.739 0.989 RESID 358 (G): CA 44.650 44.650 45.013 -0.363 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.427 1.098 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.727 0.645 RESID 359 (T): CB 69.436 69.436 70.026 -0.590 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.228 1.652 RESID 360 (V): HA 4.441 4.441 4.534 -0.093 RESID 360 (V): CA 62.348 62.348 62.214 0.134 RESID 360 (V): CB 31.958 31.958 32.518 -0.560 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.505 1.273 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.764 -0.048 RESID 361 (V): CB 34.378 34.378 33.981 0.397 RESID 361 (V): H 9.272 9.272 9.057 0.215 RESID 362 (T): N 118.467 118.467 118.864 -0.397 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.699 -0.192 RESID 362 (T): CB 70.097 70.097 70.091 0.006 RESID 362 (T): H 8.869 8.869 8.357 0.512 RESID 363 (I): N 129.932 129.932 129.112 0.820 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.208 0.476 RESID 363 (I): CB 38.474 38.474 39.034 -0.560 RESID 363 (I): H 9.035 9.035 8.785 0.250 RESID 364 (S): N 121.847 121.847 122.833 -0.986 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.403 -0.443 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.385 1.374 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.489 -0.245 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.144 -1.540 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.120 -0.875 RESID 366 (E): CB 33.530 33.530 33.094 0.436 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.532 5.877 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.573 1.655 RESID 368 (E): N 119.517 119.517 120.287 -0.770 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.740 -1.904 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.449 -1.484 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.293 -3.264 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.298 -1.259 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.035 2.357 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.645 -2.063 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.527 0.034 RESID 373 (A): HA 1.911 1.911 2.442 -0.531 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.795 -1.239 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.961 0.432 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.520 -0.273 RESID 375 (E): N 117.148 117.148 120.044 -2.896 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.967 1.239 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.031 1.015 RESID 376 (H): CB 32.449 32.449 30.279 2.170 RESID 376 (H): H 8.224 8.224 8.395 -0.171 RESID 377 (L): N 119.809 119.809 120.653 -0.844 RESID 377 (L): HA 4.002 4.002 4.331 -0.329 RESID 377 (L): CA 57.547 57.547 57.551 -0.004 RESID 377 (L): CB 40.854 40.854 42.107 -1.253 RESID 377 (L): H 7.984 7.984 8.201 -0.217 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.362 -0.415 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.478 0.468 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.577 -2.042 RESID 380 (L): HA 4.002 4.002 4.278 -0.276 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.371 -0.545 RESID 381 (M): N 116.889 116.889 117.966 -1.077 RESID 381 (M): HA 3.995 3.995 3.998 -0.003 RESID 381 (M): CA 58.773 58.773 58.964 -0.191 RESID 381 (M): CB 33.840 33.840 32.569 1.271 RESID 381 (M): H 7.990 7.990 8.302 -0.312 RESID 382 (A): N 118.929 118.929 119.753 -0.824 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.873 -0.203 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.643 0.016 RESID 383 (E): N 117.106 117.106 117.990 -0.884 RESID 383 (E): HA 4.403 4.403 4.266 0.137 RESID 383 (E): CA 56.005 56.005 56.923 -0.918 RESID 383 (E): CB 30.784 30.784 30.317 0.467 RESID 383 (E): H 7.823 7.823 7.661 0.162 RESID 384 (L): N 122.297 122.297 123.423 -1.126 RESID 384 (L): HA 4.239 4.239 4.113 0.126 RESID 384 (L): CA 56.000 56.000 55.434 0.566 RESID 384 (L): CB 43.082 43.082 41.628 1.454 RESID 384 (L): H 7.236 7.236 7.689 -0.453 N HA C CA CB H RESID 303 (Q): 0.883 0.646 ----- -0.072 -0.088 -0.081 RESID 304 (Q): 2.255 -0.167 ----- 0.996 1.053 -0.090 RESID 305 (E): 0.917 -0.030 ----- -0.103 0.268 -0.207 RESID 306 (V): -0.621 -0.002 ----- 0.283 -0.042 0.869 RESID 307 (T): 0.274 -0.003 ----- -0.497 -0.042 -0.014 RESID 308 (I): -0.208 -0.234 ----- 0.593 -0.562 -0.052 RESID 309 (T): 2.245 0.087 ----- 0.291 0.122 0.107 RESID 310 (A): 4.929 -0.004 ----- 0.376 -0.288 -0.186 RESID 311 (P): ----- -0.171 ----- -0.276 0.237 ----- RESID 312 (N): 1.721 0.026 ----- 0.680 -0.172 0.549 RESID 313 (G): -1.725 ----- ----- -0.382 ----- -0.229 RESID 314 (L): -1.448 0.130 ----- -0.310 -0.231 0.366 RESID 315 (H): 0.257 0.184 ----- -0.485 -0.285 -0.736 RESID 316 (T): 2.218 ----- ----- ----- ----- -0.282 RESID 317 (R): -1.871 0.067 ----- 1.246 -0.938 -0.298 RESID 318 (P): ----- 0.157 ----- -0.049 0.397 ----- RESID 319 (A): 1.547 -0.290 ----- 0.680 -0.423 0.183 RESID 320 (A): -0.886 -0.013 ----- 0.251 -0.608 0.482 RESID 321 (Q): -0.238 -0.086 ----- 0.283 -0.417 -0.333 RESID 322 (F): 1.778 -0.319 ----- 0.613 0.206 0.070 RESID 323 (V): -0.118 0.311 ----- -1.331 0.768 0.267 RESID 324 (K): 0.435 -0.121 ----- 0.257 0.535 -0.036 RESID 325 (E): -0.842 -0.094 ----- -0.120 -0.741 0.292 RESID 326 (A): 2.287 -0.152 ----- 0.292 0.418 0.772 RESID 327 (K): -3.225 -0.229 ----- 0.970 0.684 0.124 RESID 328 (G): 0.415 ----- ----- 0.289 ----- 0.091 RESID 329 (F): 1.074 -0.115 ----- 1.257 -0.217 -0.164 RESID 330 (T): 3.262 -0.149 ----- 0.532 0.183 1.985 RESID 331 (S): 1.753 0.169 ----- 1.284 1.594 1.133 RESID 332 (E): -0.267 -0.046 ----- -0.085 0.054 -0.217 RESID 333 (I): 3.404 0.083 ----- 0.646 0.413 0.596 RESID 334 (T): 3.085 -0.283 ----- 0.058 -0.014 0.834 RESID 335 (V): 1.139 0.002 ----- 0.604 0.479 0.119 RESID 336 (T): -1.676 0.235 ----- -0.576 0.403 0.152 RESID 337 (S): -1.340 -0.096 ----- 0.310 0.698 0.244 RESID 338 (N): 1.832 -0.025 ----- 0.272 -0.140 0.474 RESID 339 (G): 0.205 ----- ----- 0.120 ----- 0.007 RESID 340 (K): 2.766 -0.005 ----- -0.034 0.095 0.293 RESID 341 (S): -0.420 0.051 ----- 0.060 0.544 -0.076 RESID 342 (A): 0.041 -0.064 ----- -0.115 2.032 0.337 RESID 343 (S): -2.014 -0.004 ----- -1.221 0.095 -0.333 RESID 344 (A): -3.287 -0.165 ----- -1.370 1.313 -0.435 RESID 345 (K): -7.682 -0.194 ----- -0.049 0.194 -0.082 RESID 346 (S): -2.289 0.281 ----- -2.009 0.681 -0.530 RESID 347 (L): 3.070 -0.049 ----- -1.733 0.322 0.180 RESID 348 (F): -0.738 -0.020 ----- -0.686 0.595 0.299 RESID 349 (K): -1.032 0.057 ----- -0.626 0.017 -0.045 RESID 350 (L): 6.301 -0.291 ----- 0.752 0.851 0.703 RESID 351 (Q): -4.696 -0.032 ----- 0.751 0.525 0.009 RESID 352 (T): 0.193 ----- ----- 0.811 0.938 -0.030 RESID 353 (L): -0.421 -0.273 ----- 1.262 -0.890 0.185 RESID 354 (G): 0.426 ----- ----- 1.887 ----- 0.054 RESID 355 (L): 1.253 -0.383 ----- 0.531 0.313 0.336 RESID 356 (T): -0.650 -0.190 ----- 0.434 0.287 -0.392 RESID 357 (Q): 0.378 -0.229 ----- 0.906 -1.019 0.197 RESID 358 (G): 0.989 ----- ----- -0.363 ----- -0.058 RESID 359 (T): 1.098 -0.315 ----- 0.645 -0.590 0.333 RESID 360 (V): 1.652 -0.093 ----- 0.134 -0.560 0.083 RESID 361 (V): 1.273 0.102 ----- -0.048 0.397 0.215 RESID 362 (T): -0.397 0.048 ----- -0.192 0.006 0.512 RESID 363 (I): 0.820 -0.116 ----- 0.476 -0.560 0.250 RESID 364 (S): -0.986 -0.035 ----- -0.746 -0.443 0.337 RESID 365 (A): 1.374 0.215 ----- -0.245 1.927 0.107 RESID 366 (E): -1.540 0.292 ----- -0.875 0.436 -0.060 RESID 367 (G): 5.877 ----- ----- -0.511 ----- 1.655 RESID 368 (E): -0.770 -0.108 ----- -0.032 -0.882 0.237 RESID 369 (D): -1.904 0.112 ----- -1.484 0.432 -0.540 RESID 370 (E): -3.264 -0.057 ----- -0.140 -1.259 -0.780 RESID 371 (Q): 2.357 -0.781 ----- 0.331 -0.546 -0.834 RESID 372 (K): -2.063 -0.468 ----- -0.735 0.225 -0.355 RESID 373 (A): 0.034 -0.531 ----- -0.751 0.552 0.523 RESID 374 (V): -1.239 -0.297 ----- 0.432 0.519 -0.273 RESID 375 (E): -2.896 -0.216 ----- 0.162 -0.085 -0.277 RESID 376 (H): 1.239 -0.219 ----- 1.015 2.170 -0.171 RESID 377 (L): -0.844 -0.329 ----- -0.004 -1.253 -0.217 RESID 378 (V): 0.404 -0.038 ----- -0.415 -0.180 0.468 RESID 379 (K): 0.740 -0.058 ----- -0.296 -0.392 -0.169 RESID 380 (L): -2.042 -0.276 ----- -0.712 0.025 -0.545 RESID 381 (M): -1.077 -0.003 ----- -0.191 1.271 -0.312 RESID 382 (A): -0.824 0.050 ----- -0.203 0.052 0.016 RESID 383 (E): -0.884 0.137 ----- -0.918 0.467 0.162 RESID 384 (L): -1.126 0.126 ----- 0.566 1.454 -0.453 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 80 Average Difference: -0.133 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 77 Average Difference: 0.064 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 82 Average Difference: -0.035 +/- 0.720 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 76 Average Difference: -0.172 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 80 Average Difference: -0.091 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.905 -0.467 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.376 0.876 RESID 303 (Q): HA 5.706 5.706 5.060 0.646 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.768 -0.089 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.445 2.251 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.666 0.911 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.137 -0.103 RESID 305 (E): CB 32.232 32.232 31.965 0.267 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.809 -0.610 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.099 0.280 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.155 0.276 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.519 -0.500 RESID 307 (T): CB 69.679 69.679 69.720 -0.041 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.488 -0.204 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.407 0.596 RESID 308 (I): CB 37.381 37.381 37.948 -0.567 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.448 2.240 RESID 309 (T): HA 4.486 4.486 4.396 0.090 RESID 309 (T): CA 61.526 61.526 61.237 0.289 RESID 309 (T): CB 69.465 69.465 69.341 0.124 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 126.342 4.925 RESID 310 (A): HA 4.475 4.475 4.456 0.019 RESID 310 (A): CA 50.974 50.974 50.578 0.397 RESID 310 (A): CB 18.213 18.213 18.455 -0.242 RESID 310 (A): H 7.615 7.615 7.794 -0.179 RESID 311 (P): HA 4.130 4.130 4.447 -0.317 RESID 311 (P): CA 65.305 65.305 65.253 0.052 RESID 311 (P): CB 32.111 32.111 31.931 0.180 RESID 312 (N): N 115.324 115.324 114.549 0.775 RESID 312 (N): HA 4.829 4.829 4.788 0.041 RESID 312 (N): CA 52.752 52.752 52.227 0.525 RESID 312 (N): CB 38.738 38.738 38.400 0.338 RESID 312 (N): H 8.863 8.863 8.289 0.574 RESID 313 (G): N 107.372 107.372 108.980 -1.608 RESID 313 (G): CA 45.182 45.182 45.347 -0.165 RESID 313 (G): H 8.028 8.028 8.166 -0.138 RESID 314 (L): N 124.337 124.337 125.450 -1.113 RESID 314 (L): HA 4.453 4.453 4.366 0.087 RESID 314 (L): CA 53.395 53.395 53.991 -0.596 RESID 314 (L): CB 40.823 40.823 41.222 -0.399 RESID 314 (L): H 8.270 8.270 7.971 0.299 RESID 315 (H): N 120.117 120.117 122.602 -2.485 RESID 315 (H): HA 4.744 4.744 4.651 0.093 RESID 315 (H): CA 54.680 54.680 55.548 -0.868 RESID 315 (H): CB 29.646 29.646 30.865 -1.219 RESID 315 (H): H 6.735 6.735 7.837 -1.102 RESID 316 (T): N 114.368 114.368 112.846 1.522 RESID 316 (T): H 8.220 8.220 8.635 -0.415 RESID 317 (R): N 118.975 118.975 121.363 -2.388 RESID 317 (R): HA 4.309 4.309 4.249 0.060 RESID 317 (R): CA 61.555 61.555 60.354 1.201 RESID 317 (R): CB 27.405 27.405 28.037 -0.632 RESID 317 (R): H 8.604 8.604 8.639 -0.035 RESID 318 (P): HA 4.483 4.483 4.310 0.173 RESID 318 (P): CA 65.177 65.177 65.249 -0.072 RESID 318 (P): CB 31.262 31.262 30.942 0.320 RESID 319 (A): N 122.386 122.386 120.781 1.605 RESID 319 (A): HA 3.798 3.798 4.081 -0.283 RESID 319 (A): CA 55.718 55.718 55.025 0.693 RESID 319 (A): CB 17.611 17.611 18.012 -0.401 RESID 319 (A): H 8.404 8.404 8.206 0.198 RESID 320 (A): N 120.093 120.093 120.967 -0.874 RESID 320 (A): HA 4.010 4.010 4.002 0.008 RESID 320 (A): CA 55.198 55.198 54.925 0.273 RESID 320 (A): CB 17.559 17.559 18.142 -0.583 RESID 320 (A): H 8.378 8.378 7.840 0.538 RESID 321 (Q): N 119.279 119.279 119.493 -0.214 RESID 321 (Q): HA 3.962 3.962 4.038 -0.076 RESID 321 (Q): CA 59.094 59.094 58.796 0.298 RESID 321 (Q): CB 28.365 28.365 28.776 -0.411 RESID 321 (Q): H 7.534 7.534 7.861 -0.327 RESID 322 (F): N 122.582 122.582 120.812 1.770 RESID 322 (F): HA 3.879 3.879 4.197 -0.318 RESID 322 (F): CA 62.156 62.156 61.535 0.621 RESID 322 (F): CB 39.426 39.426 39.221 0.205 RESID 322 (F): H 8.497 8.497 8.418 0.079 RESID 323 (V): N 120.113 120.113 120.231 -0.118 RESID 323 (V): HA 4.131 4.131 3.804 0.327 RESID 323 (V): CA 65.234 65.234 66.641 -1.407 RESID 323 (V): CB 32.112 32.112 31.356 0.756 RESID 323 (V): H 8.447 8.447 8.169 0.278 RESID 324 (K): N 119.928 119.928 119.468 0.460 RESID 324 (K): HA 3.805 3.805 3.916 -0.111 RESID 324 (K): CA 60.199 60.199 59.929 0.270 RESID 324 (K): CB 32.690 32.690 32.149 0.541 RESID 324 (K): H 7.942 7.942 7.962 -0.020 RESID 325 (E): N 118.058 118.058 118.893 -0.835 RESID 325 (E): HA 3.942 3.942 4.032 -0.090 RESID 325 (E): CA 58.829 58.829 58.949 -0.120 RESID 325 (E): CB 28.983 28.983 29.721 -0.738 RESID 325 (E): H 8.029 8.029 7.732 0.297 RESID 326 (A): N 125.662 125.662 123.362 2.300 RESID 326 (A): HA 3.930 3.930 4.078 -0.148 RESID 326 (A): CA 55.533 55.533 55.238 0.295 RESID 326 (A): CB 18.578 18.578 18.166 0.412 RESID 326 (A): H 8.837 8.837 8.056 0.781 RESID 327 (K): N 113.329 113.329 116.519 -3.190 RESID 327 (K): HA 3.880 3.880 4.104 -0.224 RESID 327 (K): CA 59.161 59.161 58.196 0.965 RESID 327 (K): CB 32.983 32.983 32.285 0.698 RESID 327 (K): H 8.036 8.036 7.907 0.129 RESID 328 (G): N 106.572 106.572 106.176 0.396 RESID 328 (G): CA 45.161 45.161 44.861 0.300 RESID 328 (G): H 7.541 7.541 7.450 0.091 RESID 329 (F): N 120.541 120.541 119.470 1.071 RESID 329 (F): HA 4.690 4.690 4.803 -0.113 RESID 329 (F): CA 57.434 57.434 56.177 1.257 RESID 329 (F): CB 40.300 40.300 40.508 -0.208 RESID 329 (F): H 7.375 7.375 7.536 -0.161 RESID 330 (T): N 119.649 119.649 116.379 3.270 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.504 0.538 RESID 330 (T): CB 69.142 69.142 68.957 0.185 RESID 330 (T): H 11.016 11.016 9.028 1.988 RESID 331 (S): N 120.899 120.899 119.145 1.754 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.067 1.289 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.062 1.134 RESID 332 (E): N 121.999 121.999 122.273 -0.274 RESID 332 (E): HA 4.402 4.402 4.446 -0.044 RESID 332 (E): CA 56.062 56.062 56.149 -0.087 RESID 332 (E): CB 30.160 30.160 30.103 0.057 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.508 3.398 RESID 333 (I): HA 5.089 5.089 5.004 0.085 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.550 0.419 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.891 3.078 RESID 334 (T): HA 4.911 4.911 5.193 -0.282 RESID 334 (T): CA 61.359 61.359 61.300 0.059 RESID 334 (T): CB 71.537 71.537 71.548 -0.011 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.851 1.127 RESID 335 (V): HA 4.851 4.851 4.848 0.003 RESID 335 (V): CA 60.856 60.856 60.252 0.605 RESID 335 (V): CB 33.449 33.449 32.964 0.485 RESID 335 (V): H 9.304 9.304 9.183 0.121 RESID 336 (T): N 123.085 123.085 124.764 -1.679 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.545 -0.572 RESID 336 (T): CB 71.058 71.058 70.659 0.399 RESID 336 (T): H 8.966 8.966 8.811 0.155 RESID 337 (S): N 119.881 119.881 121.219 -1.338 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.321 0.307 RESID 337 (S): CB 65.239 65.239 64.542 0.697 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.818 1.831 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.371 0.123 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.290 2.763 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.053 -0.034 RESID 340 (K): CB 35.207 35.207 35.114 0.093 RESID 340 (K): H 7.963 7.963 7.671 0.292 RESID 341 (S): N 117.412 117.412 117.835 -0.423 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.951 0.058 RESID 341 (S): CB 66.620 66.620 66.075 0.546 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.261 0.038 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.282 -0.112 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.823 0.338 RESID 343 (S): N 114.489 114.489 116.497 -2.008 RESID 343 (S): HA 4.789 4.789 4.791 -0.002 RESID 343 (S): CA 57.203 57.203 58.424 -1.221 RESID 343 (S): CB 64.046 64.046 63.949 0.097 RESID 343 (S): H 8.219 8.219 8.551 -0.332 RESID 344 (A): N 127.163 127.163 130.444 -3.281 RESID 344 (A): HA 4.189 4.189 4.349 -0.160 RESID 344 (A): CA 52.658 52.658 54.025 -1.367 RESID 344 (A): CB 20.200 20.200 18.885 1.315 RESID 344 (A): H 8.415 8.415 8.846 -0.431 RESID 345 (K): N 108.619 108.619 115.917 -7.298 RESID 345 (K): HA 4.311 4.311 4.465 -0.154 RESID 345 (K): CA 55.802 55.802 55.909 -0.107 RESID 345 (K): CB 33.148 33.148 32.877 0.271 RESID 345 (K): H 7.687 7.687 7.629 0.058 RESID 346 (S): N 114.697 114.697 116.904 -2.207 RESID 346 (S): HA 5.110 5.110 4.737 0.373 RESID 346 (S): CA 55.051 55.051 57.360 -2.309 RESID 346 (S): CB 64.795 64.795 64.488 0.307 RESID 346 (S): H 7.188 7.188 7.575 -0.387 RESID 347 (L): N 131.759 131.759 128.481 3.278 RESID 347 (L): HA 4.020 4.020 4.046 -0.026 RESID 347 (L): CA 55.832 55.832 57.557 -1.725 RESID 347 (L): CB 42.283 42.283 41.901 0.382 RESID 347 (L): H 8.980 8.980 8.743 0.237 RESID 348 (F): N 116.329 116.329 117.103 -0.774 RESID 348 (F): HA 4.104 4.104 4.134 -0.030 RESID 348 (F): CA 60.981 60.981 61.700 -0.719 RESID 348 (F): CB 39.005 39.005 38.326 0.679 RESID 348 (F): H 8.385 8.385 7.922 0.463 RESID 349 (K): N 117.450 117.450 118.851 -1.401 RESID 349 (K): HA 4.246 4.246 4.206 0.040 RESID 349 (K): CA 57.658 57.658 58.334 -0.676 RESID 349 (K): CB 31.969 31.969 31.995 -0.026 RESID 349 (K): H 7.833 7.833 7.901 -0.068 RESID 350 (L): N 125.234 125.234 120.309 4.925 RESID 350 (L): HA 3.736 3.736 4.044 -0.308 RESID 350 (L): CA 58.666 58.666 57.824 0.842 RESID 350 (L): CB 42.628 42.628 41.831 0.797 RESID 350 (L): H 8.670 8.670 8.018 0.652 RESID 351 (Q): N 112.289 112.289 117.066 -4.777 RESID 351 (Q): HA 4.099 4.099 4.144 -0.045 RESID 351 (Q): CA 58.238 58.238 57.506 0.732 RESID 351 (Q): CB 28.978 28.978 28.455 0.523 RESID 351 (Q): H 7.867 7.867 7.880 -0.013 RESID 352 (T): N 110.209 110.209 110.011 0.198 RESID 352 (T): CA 63.555 63.555 62.622 0.933 RESID 352 (T): CB 70.209 70.209 69.171 1.038 RESID 352 (T): H 7.570 7.570 7.617 -0.047 RESID 353 (L): N 121.706 121.706 122.173 -0.467 RESID 353 (L): HA 4.220 4.220 4.492 -0.272 RESID 353 (L): CA 55.049 55.049 53.808 1.241 RESID 353 (L): CB 42.437 42.437 43.325 -0.888 RESID 353 (L): H 7.516 7.516 7.347 0.169 RESID 354 (G): N 108.885 108.885 108.456 0.429 RESID 354 (G): CA 46.778 46.778 44.892 1.886 RESID 354 (G): H 8.492 8.492 8.439 0.053 RESID 355 (L): N 127.042 127.042 125.720 1.322 RESID 355 (L): HA 4.289 4.289 4.677 -0.388 RESID 355 (L): CA 53.624 53.624 53.023 0.601 RESID 355 (L): CB 41.233 41.233 40.690 0.543 RESID 355 (L): H 8.504 8.504 8.210 0.294 RESID 356 (T): N 110.927 110.927 111.611 -0.684 RESID 356 (T): HA 4.220 4.220 4.409 -0.189 RESID 356 (T): CA 60.623 60.623 60.461 0.162 RESID 356 (T): CB 70.600 70.600 70.096 0.504 RESID 356 (T): H 7.201 7.201 7.592 -0.391 RESID 357 (Q): N 123.061 123.061 122.044 1.017 RESID 357 (Q): HA 3.619 3.619 3.863 -0.244 RESID 357 (Q): CA 58.575 58.575 57.693 0.882 RESID 357 (Q): CB 27.945 27.945 28.946 -1.001 RESID 357 (Q): H 8.957 8.957 8.748 0.209 RESID 358 (G): N 116.728 116.728 115.687 1.041 RESID 358 (G): CA 44.650 44.650 45.011 -0.361 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.424 1.101 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.723 0.649 RESID 359 (T): CB 69.436 69.436 70.028 -0.592 RESID 359 (T): H 7.904 7.904 7.569 0.335 RESID 360 (V): N 128.880 128.880 127.224 1.656 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.209 0.139 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.501 1.277 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.979 0.399 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.865 -0.398 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.702 -0.195 RESID 362 (T): CB 70.097 70.097 70.089 0.008 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.116 0.816 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.037 -0.563 RESID 363 (I): H 9.035 9.035 8.786 0.249 RESID 364 (S): N 121.847 121.847 122.831 -0.984 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.750 -0.745 RESID 364 (S): CB 65.960 65.960 66.406 -0.446 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.373 1.386 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.495 -0.251 RESID 365 (A): CB 25.272 25.272 23.343 1.929 RESID 365 (A): H 9.213 9.213 9.104 0.109 RESID 366 (E): N 119.604 119.604 121.161 -1.557 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.115 -0.871 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.528 5.881 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.289 -0.772 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.743 -1.907 RESID 369 (D): HA 4.890 4.890 4.777 0.113 RESID 369 (D): CA 50.965 50.965 52.451 -1.486 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.290 -3.261 RESID 370 (E): HA 3.755 3.755 3.811 -0.056 RESID 370 (E): CA 59.791 59.791 59.929 -0.139 RESID 370 (E): CB 28.039 28.039 29.298 -1.259 RESID 370 (E): H 6.863 6.863 7.641 -0.778 RESID 371 (Q): N 120.392 120.392 118.035 2.357 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.645 -2.063 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.106 0.226 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.530 0.031 RESID 373 (A): HA 1.911 1.911 2.441 -0.530 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.845 0.524 RESID 374 (V): N 116.556 116.556 117.795 -1.239 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.962 0.431 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.520 -0.273 RESID 375 (E): N 117.148 117.148 120.044 -2.896 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.548 -0.084 RESID 375 (E): H 8.267 8.267 8.543 -0.276 RESID 376 (H): N 119.206 119.206 117.966 1.240 RESID 376 (H): HA 4.191 4.191 4.409 -0.218 RESID 376 (H): CA 60.046 60.046 59.027 1.019 RESID 376 (H): CB 32.449 32.449 30.275 2.174 RESID 376 (H): H 8.224 8.224 8.392 -0.168 RESID 377 (L): N 119.809 119.809 120.654 -0.845 RESID 377 (L): HA 4.002 4.002 4.331 -0.329 RESID 377 (L): CA 57.547 57.547 57.552 -0.005 RESID 377 (L): CB 40.854 40.854 42.109 -1.255 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.094 0.407 RESID 378 (V): HA 3.557 3.557 3.596 -0.039 RESID 378 (V): CA 66.947 66.947 67.364 -0.417 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.478 0.468 RESID 379 (K): N 121.449 121.449 120.704 0.745 RESID 379 (K): HA 3.981 3.981 4.040 -0.059 RESID 379 (K): CA 59.437 59.437 59.733 -0.295 RESID 379 (K): CB 32.016 32.016 32.409 -0.393 RESID 379 (K): H 7.263 7.263 7.433 -0.170 RESID 380 (L): N 119.535 119.535 121.576 -2.041 RESID 380 (L): HA 4.002 4.002 4.280 -0.278 RESID 380 (L): CA 57.488 57.488 58.203 -0.715 RESID 380 (L): CB 42.194 42.194 42.172 0.022 RESID 380 (L): H 7.826 7.826 8.372 -0.546 RESID 381 (M): N 116.889 116.889 117.973 -1.084 RESID 381 (M): HA 3.995 3.995 4.007 -0.012 RESID 381 (M): CA 58.773 58.773 58.968 -0.195 RESID 381 (M): CB 33.840 33.840 32.574 1.266 RESID 381 (M): H 7.990 7.990 8.306 -0.316 RESID 382 (A): N 118.929 118.929 119.759 -0.830 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.878 -0.208 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.645 0.014 RESID 383 (E): N 117.106 117.106 117.978 -0.872 RESID 383 (E): HA 4.403 4.403 4.254 0.149 RESID 383 (E): CA 56.005 56.005 56.865 -0.860 RESID 383 (E): CB 30.784 30.784 30.308 0.476 RESID 383 (E): H 7.823 7.823 7.658 0.165 RESID 384 (L): N 122.297 122.297 123.117 -0.820 RESID 384 (L): HA 4.239 4.239 4.125 0.114 RESID 384 (L): CA 56.000 56.000 55.422 0.577 RESID 384 (L): CB 43.082 43.082 41.866 1.216 RESID 384 (L): H 7.236 7.236 7.752 -0.516 N HA C CA CB H RESID 303 (Q): 0.876 0.646 ----- -0.071 -0.089 -0.081 RESID 304 (Q): 2.251 -0.167 ----- 0.995 1.054 -0.091 RESID 305 (E): 0.911 -0.030 ----- -0.103 0.267 -0.207 RESID 306 (V): -0.610 -0.002 ----- 0.280 -0.043 0.869 RESID 307 (T): 0.276 -0.003 ----- -0.500 -0.041 -0.014 RESID 308 (I): -0.204 -0.236 ----- 0.596 -0.567 -0.053 RESID 309 (T): 2.240 0.090 ----- 0.289 0.124 0.107 RESID 310 (A): 4.925 0.019 ----- 0.397 -0.242 -0.179 RESID 311 (P): ----- -0.317 ----- 0.052 0.180 ----- RESID 312 (N): 0.775 0.041 ----- 0.525 0.338 0.574 RESID 313 (G): -1.608 ----- ----- -0.165 ----- -0.138 RESID 314 (L): -1.113 0.087 ----- -0.596 -0.399 0.299 RESID 315 (H): -2.485 0.093 ----- -0.868 -1.219 -1.102 RESID 316 (T): 1.522 ----- ----- ----- ----- -0.415 RESID 317 (R): -2.388 0.060 ----- 1.201 -0.632 -0.035 RESID 318 (P): ----- 0.173 ----- -0.072 0.320 ----- RESID 319 (A): 1.605 -0.283 ----- 0.693 -0.401 0.198 RESID 320 (A): -0.874 0.008 ----- 0.273 -0.583 0.538 RESID 321 (Q): -0.214 -0.076 ----- 0.298 -0.411 -0.327 RESID 322 (F): 1.770 -0.318 ----- 0.621 0.205 0.079 RESID 323 (V): -0.118 0.327 ----- -1.407 0.756 0.278 RESID 324 (K): 0.460 -0.111 ----- 0.270 0.541 -0.020 RESID 325 (E): -0.835 -0.090 ----- -0.120 -0.738 0.297 RESID 326 (A): 2.300 -0.148 ----- 0.295 0.412 0.781 RESID 327 (K): -3.190 -0.224 ----- 0.965 0.698 0.129 RESID 328 (G): 0.396 ----- ----- 0.300 ----- 0.091 RESID 329 (F): 1.071 -0.113 ----- 1.257 -0.208 -0.161 RESID 330 (T): 3.270 -0.148 ----- 0.538 0.185 1.988 RESID 331 (S): 1.754 0.169 ----- 1.289 1.593 1.134 RESID 332 (E): -0.274 -0.044 ----- -0.087 0.057 -0.217 RESID 333 (I): 3.398 0.085 ----- 0.646 0.419 0.597 RESID 334 (T): 3.078 -0.282 ----- 0.059 -0.011 0.835 RESID 335 (V): 1.127 0.003 ----- 0.605 0.485 0.121 RESID 336 (T): -1.679 0.233 ----- -0.572 0.399 0.155 RESID 337 (S): -1.338 -0.096 ----- 0.307 0.697 0.245 RESID 338 (N): 1.831 -0.025 ----- 0.269 -0.140 0.474 RESID 339 (G): 0.208 ----- ----- 0.123 ----- 0.007 RESID 340 (K): 2.763 -0.005 ----- -0.034 0.093 0.292 RESID 341 (S): -0.423 0.052 ----- 0.058 0.546 -0.077 RESID 342 (A): 0.038 -0.063 ----- -0.112 2.033 0.338 RESID 343 (S): -2.008 -0.002 ----- -1.221 0.097 -0.332 RESID 344 (A): -3.281 -0.160 ----- -1.367 1.315 -0.431 RESID 345 (K): -7.298 -0.154 ----- -0.107 0.271 0.058 RESID 346 (S): -2.207 0.373 ----- -2.309 0.307 -0.387 RESID 347 (L): 3.278 -0.026 ----- -1.725 0.382 0.237 RESID 348 (F): -0.774 -0.030 ----- -0.719 0.679 0.463 RESID 349 (K): -1.401 0.040 ----- -0.676 -0.026 -0.068 RESID 350 (L): 4.925 -0.308 ----- 0.842 0.797 0.652 RESID 351 (Q): -4.777 -0.045 ----- 0.732 0.523 -0.013 RESID 352 (T): 0.198 ----- ----- 0.933 1.038 -0.047 RESID 353 (L): -0.467 -0.272 ----- 1.241 -0.888 0.169 RESID 354 (G): 0.429 ----- ----- 1.886 ----- 0.053 RESID 355 (L): 1.322 -0.388 ----- 0.601 0.543 0.294 RESID 356 (T): -0.684 -0.189 ----- 0.162 0.504 -0.391 RESID 357 (Q): 1.017 -0.244 ----- 0.882 -1.001 0.209 RESID 358 (G): 1.041 ----- ----- -0.361 ----- -0.054 RESID 359 (T): 1.101 -0.315 ----- 0.649 -0.592 0.335 RESID 360 (V): 1.656 -0.094 ----- 0.139 -0.564 0.083 RESID 361 (V): 1.277 0.102 ----- -0.047 0.399 0.214 RESID 362 (T): -0.398 0.048 ----- -0.195 0.008 0.513 RESID 363 (I): 0.816 -0.116 ----- 0.475 -0.563 0.249 RESID 364 (S): -0.984 -0.036 ----- -0.745 -0.446 0.338 RESID 365 (A): 1.386 0.216 ----- -0.251 1.929 0.109 RESID 366 (E): -1.557 0.291 ----- -0.871 0.440 -0.061 RESID 367 (G): 5.881 ----- ----- -0.511 ----- 1.656 RESID 368 (E): -0.772 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.907 0.113 ----- -1.486 0.433 -0.539 RESID 370 (E): -3.261 -0.056 ----- -0.139 -1.259 -0.778 RESID 371 (Q): 2.357 -0.781 ----- 0.332 -0.546 -0.833 RESID 372 (K): -2.063 -0.467 ----- -0.735 0.226 -0.355 RESID 373 (A): 0.031 -0.530 ----- -0.750 0.552 0.524 RESID 374 (V): -1.239 -0.296 ----- 0.431 0.520 -0.273 RESID 375 (E): -2.896 -0.216 ----- 0.163 -0.084 -0.276 RESID 376 (H): 1.240 -0.218 ----- 1.019 2.174 -0.168 RESID 377 (L): -0.845 -0.329 ----- -0.005 -1.255 -0.216 RESID 378 (V): 0.407 -0.039 ----- -0.417 -0.180 0.468 RESID 379 (K): 0.745 -0.059 ----- -0.295 -0.393 -0.170 RESID 380 (L): -2.041 -0.278 ----- -0.715 0.022 -0.546 RESID 381 (M): -1.084 -0.012 ----- -0.195 1.266 -0.316 RESID 382 (A): -0.830 0.049 ----- -0.208 0.051 0.014 RESID 383 (E): -0.872 0.149 ----- -0.860 0.476 0.165 RESID 384 (L): -0.820 0.114 ----- 0.577 1.216 -0.516 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 80 Average Difference: -0.077 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 77 Average Difference: 0.065 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 82 Average Difference: -0.026 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 0.728 ppm Count: 76 Average Difference: -0.169 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 80 Average Difference: -0.095 +/- 0.479 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.907 -0.469 RESID 302 (F): CB 42.911 42.911 43.237 -0.326 RESID 303 (Q): N 123.252 123.252 122.376 0.876 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.848 -0.072 RESID 303 (Q): CB 32.679 32.679 32.768 -0.089 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.439 2.257 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.692 0.994 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.661 0.916 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.135 -0.101 RESID 305 (E): CB 32.232 32.232 31.966 0.266 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.813 -0.614 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.095 0.284 RESID 306 (V): CB 35.210 35.210 35.254 -0.044 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.151 0.280 RESID 307 (T): HA 4.824 4.824 4.826 -0.002 RESID 307 (T): CA 62.019 62.019 62.519 -0.500 RESID 307 (T): CB 69.679 69.679 69.720 -0.041 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.487 -0.203 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.948 -0.567 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.441 2.247 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.236 0.290 RESID 309 (T): CB 69.465 69.465 69.342 0.123 RESID 309 (T): H 8.530 8.530 8.424 0.106 RESID 310 (A): N 131.267 131.267 126.341 4.926 RESID 310 (A): HA 4.475 4.475 4.480 -0.005 RESID 310 (A): CA 50.974 50.974 50.599 0.375 RESID 310 (A): CB 18.213 18.213 18.505 -0.292 RESID 310 (A): H 7.615 7.615 7.803 -0.188 RESID 311 (P): HA 4.130 4.130 4.169 -0.039 RESID 311 (P): CA 65.305 65.305 65.612 -0.307 RESID 311 (P): CB 32.111 32.111 32.000 0.111 RESID 312 (N): N 115.324 115.324 114.003 1.321 RESID 312 (N): HA 4.829 4.829 4.836 -0.007 RESID 312 (N): CA 52.752 52.752 52.009 0.743 RESID 312 (N): CB 38.738 38.738 38.807 -0.070 RESID 312 (N): H 8.863 8.863 8.298 0.565 RESID 313 (G): N 107.372 107.372 109.081 -1.709 RESID 313 (G): CA 45.182 45.182 45.559 -0.377 RESID 313 (G): H 8.028 8.028 8.258 -0.230 RESID 314 (L): N 124.337 124.337 125.763 -1.426 RESID 314 (L): HA 4.453 4.453 4.289 0.164 RESID 314 (L): CA 53.395 53.395 53.749 -0.354 RESID 314 (L): CB 40.823 40.823 40.977 -0.154 RESID 314 (L): H 8.270 8.270 7.903 0.367 RESID 315 (H): N 120.117 120.117 120.131 -0.014 RESID 315 (H): HA 4.744 4.744 4.573 0.171 RESID 315 (H): CA 54.680 54.680 55.191 -0.511 RESID 315 (H): CB 29.646 29.646 29.833 -0.187 RESID 315 (H): H 6.735 6.735 7.542 -0.807 RESID 316 (T): N 114.368 114.368 113.053 1.315 RESID 316 (T): H 8.220 8.220 8.537 -0.317 RESID 317 (R): N 118.975 118.975 121.573 -2.598 RESID 317 (R): HA 4.309 4.309 4.261 0.048 RESID 317 (R): CA 61.555 61.555 60.284 1.271 RESID 317 (R): CB 27.405 27.405 28.389 -0.984 RESID 317 (R): H 8.604 8.604 8.895 -0.291 RESID 318 (P): HA 4.483 4.483 4.344 0.139 RESID 318 (P): CA 65.177 65.177 65.242 -0.065 RESID 318 (P): CB 31.262 31.262 30.880 0.383 RESID 319 (A): N 122.386 122.386 120.820 1.566 RESID 319 (A): HA 3.798 3.798 4.090 -0.292 RESID 319 (A): CA 55.718 55.718 55.042 0.676 RESID 319 (A): CB 17.611 17.611 18.031 -0.420 RESID 319 (A): H 8.404 8.404 8.138 0.266 RESID 320 (A): N 120.093 120.093 120.981 -0.888 RESID 320 (A): HA 4.010 4.010 4.032 -0.022 RESID 320 (A): CA 55.198 55.198 54.951 0.247 RESID 320 (A): CB 17.559 17.559 18.153 -0.594 RESID 320 (A): H 8.378 8.378 7.814 0.564 RESID 321 (Q): N 119.279 119.279 119.473 -0.194 RESID 321 (Q): HA 3.962 3.962 4.053 -0.091 RESID 321 (Q): CA 59.094 59.094 58.805 0.289 RESID 321 (Q): CB 28.365 28.365 28.807 -0.442 RESID 321 (Q): H 7.534 7.534 7.883 -0.349 RESID 322 (F): N 122.582 122.582 120.860 1.722 RESID 322 (F): HA 3.879 3.879 4.200 -0.321 RESID 322 (F): CA 62.156 62.156 61.549 0.607 RESID 322 (F): CB 39.426 39.426 39.220 0.206 RESID 322 (F): H 8.497 8.497 8.433 0.064 RESID 323 (V): N 120.113 120.113 120.224 -0.111 RESID 323 (V): HA 4.131 4.131 3.817 0.314 RESID 323 (V): CA 65.234 65.234 66.702 -1.468 RESID 323 (V): CB 32.112 32.112 31.394 0.718 RESID 323 (V): H 8.447 8.447 8.186 0.261 RESID 324 (K): N 119.928 119.928 119.480 0.448 RESID 324 (K): HA 3.805 3.805 3.932 -0.127 RESID 324 (K): CA 60.199 60.199 59.942 0.257 RESID 324 (K): CB 32.690 32.690 32.163 0.527 RESID 324 (K): H 7.942 7.942 7.982 -0.040 RESID 325 (E): N 118.058 118.058 118.895 -0.837 RESID 325 (E): HA 3.942 3.942 4.039 -0.097 RESID 325 (E): CA 58.829 58.829 58.955 -0.126 RESID 325 (E): CB 28.983 28.983 29.726 -0.743 RESID 325 (E): H 8.029 8.029 7.741 0.288 RESID 326 (A): N 125.662 125.662 123.371 2.291 RESID 326 (A): HA 3.930 3.930 4.084 -0.154 RESID 326 (A): CA 55.533 55.533 55.243 0.290 RESID 326 (A): CB 18.578 18.578 18.174 0.404 RESID 326 (A): H 8.837 8.837 8.066 0.771 RESID 327 (K): N 113.329 113.329 116.518 -3.189 RESID 327 (K): HA 3.880 3.880 4.111 -0.231 RESID 327 (K): CA 59.161 59.161 58.199 0.962 RESID 327 (K): CB 32.983 32.983 32.294 0.689 RESID 327 (K): H 8.036 8.036 7.920 0.116 RESID 328 (G): N 106.572 106.572 106.185 0.387 RESID 328 (G): CA 45.161 45.161 44.866 0.295 RESID 328 (G): H 7.541 7.541 7.455 0.086 RESID 329 (F): N 120.541 120.541 119.470 1.071 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.178 1.256 RESID 329 (F): CB 40.300 40.300 40.516 -0.216 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.383 3.266 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.509 0.533 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.028 1.988 RESID 331 (S): N 120.899 120.899 119.145 1.754 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.068 1.288 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.064 1.132 RESID 332 (E): N 121.999 121.999 122.274 -0.275 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.151 -0.089 RESID 332 (E): CB 30.160 30.160 30.102 0.058 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.513 3.393 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.556 0.413 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.886 3.083 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.303 0.056 RESID 334 (T): CB 71.537 71.537 71.550 -0.013 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.847 1.131 RESID 335 (V): HA 4.851 4.851 4.848 0.003 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.967 0.483 RESID 335 (V): H 9.304 9.304 9.186 0.118 RESID 336 (T): N 123.085 123.085 124.762 -1.677 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.653 0.405 RESID 336 (T): H 8.966 8.966 8.811 0.155 RESID 337 (S): N 119.881 119.881 121.223 -1.342 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.320 0.308 RESID 337 (S): CB 65.239 65.239 64.537 0.702 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.812 1.837 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.991 0.271 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.443 0.476 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.372 0.122 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.293 2.760 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.111 0.097 RESID 340 (K): H 7.963 7.963 7.668 0.295 RESID 341 (S): N 117.412 117.412 118.177 -0.765 RESID 341 (S): HA 5.791 5.791 5.738 0.053 RESID 341 (S): CA 57.009 57.009 56.782 0.227 RESID 341 (S): CB 66.620 66.620 66.551 0.069 RESID 341 (S): H 8.505 8.505 8.715 -0.210 RESID 342 (A): N 124.299 124.299 123.016 1.283 RESID 342 (A): HA 4.559 4.559 4.686 -0.127 RESID 342 (A): CA 51.170 51.170 51.274 -0.104 RESID 342 (A): CB 23.722 23.722 22.298 1.424 RESID 342 (A): H 9.161 9.161 8.757 0.404 RESID 343 (S): N 114.489 114.489 116.507 -2.018 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.424 -1.221 RESID 343 (S): CB 64.046 64.046 63.948 0.098 RESID 343 (S): H 8.219 8.219 8.553 -0.334 RESID 344 (A): N 127.163 127.163 130.469 -3.306 RESID 344 (A): HA 4.189 4.189 4.356 -0.167 RESID 344 (A): CA 52.658 52.658 54.041 -1.383 RESID 344 (A): CB 20.200 20.200 18.890 1.310 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 115.494 -6.875 RESID 345 (K): HA 4.311 4.311 4.479 -0.168 RESID 345 (K): CA 55.802 55.802 55.891 -0.089 RESID 345 (K): CB 33.148 33.148 32.875 0.273 RESID 345 (K): H 7.687 7.687 7.657 0.030 RESID 346 (S): N 114.697 114.697 116.458 -1.761 RESID 346 (S): HA 5.110 5.110 4.764 0.346 RESID 346 (S): CA 55.051 55.051 56.166 -1.115 RESID 346 (S): CB 64.795 64.795 63.881 0.914 RESID 346 (S): H 7.188 7.188 7.542 -0.354 RESID 347 (L): N 131.759 131.759 130.917 0.842 RESID 347 (L): HA 4.020 4.020 4.145 -0.125 RESID 347 (L): CA 55.832 55.832 57.389 -1.556 RESID 347 (L): CB 42.283 42.283 41.804 0.479 RESID 347 (L): H 8.980 8.980 8.980 -0.000 RESID 348 (F): N 116.329 116.329 116.629 -0.300 RESID 348 (F): HA 4.104 4.104 4.065 0.039 RESID 348 (F): CA 60.981 60.981 61.477 -0.496 RESID 348 (F): CB 39.005 39.005 38.359 0.646 RESID 348 (F): H 8.385 8.385 8.072 0.313 RESID 349 (K): N 117.450 117.450 118.799 -1.349 RESID 349 (K): HA 4.246 4.246 4.196 0.050 RESID 349 (K): CA 57.658 57.658 58.373 -0.715 RESID 349 (K): CB 31.969 31.969 32.330 -0.361 RESID 349 (K): H 7.833 7.833 7.620 0.213 RESID 350 (L): N 125.234 125.234 120.316 4.918 RESID 350 (L): HA 3.736 3.736 4.032 -0.296 RESID 350 (L): CA 58.666 58.666 57.922 0.744 RESID 350 (L): CB 42.628 42.628 41.867 0.761 RESID 350 (L): H 8.670 8.670 8.034 0.636 RESID 351 (Q): N 112.289 112.289 116.994 -4.705 RESID 351 (Q): HA 4.099 4.099 4.088 0.011 RESID 351 (Q): CA 58.238 58.238 57.774 0.464 RESID 351 (Q): CB 28.978 28.978 28.870 0.108 RESID 351 (Q): H 7.867 7.867 7.758 0.109 RESID 352 (T): N 110.209 110.209 108.651 1.558 RESID 352 (T): CA 63.555 63.555 62.527 1.028 RESID 352 (T): CB 70.209 70.209 69.451 0.758 RESID 352 (T): H 7.570 7.570 7.569 0.001 RESID 353 (L): N 121.706 121.706 122.614 -0.908 RESID 353 (L): HA 4.220 4.220 4.509 -0.289 RESID 353 (L): CA 55.049 55.049 53.860 1.189 RESID 353 (L): CB 42.437 42.437 43.390 -0.953 RESID 353 (L): H 7.516 7.516 7.298 0.218 RESID 354 (G): N 108.885 108.885 108.487 0.398 RESID 354 (G): CA 46.778 46.778 44.895 1.883 RESID 354 (G): H 8.492 8.492 8.436 0.056 RESID 355 (L): N 127.042 127.042 125.821 1.221 RESID 355 (L): HA 4.289 4.289 4.675 -0.386 RESID 355 (L): CA 53.624 53.624 53.079 0.545 RESID 355 (L): CB 41.233 41.233 41.192 0.041 RESID 355 (L): H 8.504 8.504 8.186 0.318 RESID 356 (T): N 110.927 110.927 112.690 -1.763 RESID 356 (T): HA 4.220 4.220 4.420 -0.200 RESID 356 (T): CA 60.623 60.623 59.911 0.712 RESID 356 (T): CB 70.600 70.600 70.140 0.460 RESID 356 (T): H 7.201 7.201 7.579 -0.378 RESID 357 (Q): N 123.061 123.061 121.886 1.175 RESID 357 (Q): HA 3.619 3.619 3.882 -0.263 RESID 357 (Q): CA 58.575 58.575 57.643 0.932 RESID 357 (Q): CB 27.945 27.945 28.945 -1.000 RESID 357 (Q): H 8.957 8.957 8.794 0.163 RESID 358 (G): N 116.728 116.728 115.735 0.993 RESID 358 (G): CA 44.650 44.650 45.012 -0.362 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.418 1.107 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.724 0.648 RESID 359 (T): CB 69.436 69.436 70.030 -0.594 RESID 359 (T): H 7.904 7.904 7.570 0.334 RESID 360 (V): N 128.880 128.880 127.219 1.661 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.207 0.141 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.503 1.275 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.761 -0.045 RESID 361 (V): CB 34.378 34.378 33.977 0.401 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.847 -0.380 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.696 -0.189 RESID 362 (T): CB 70.097 70.097 70.091 0.006 RESID 362 (T): H 8.869 8.869 8.354 0.515 RESID 363 (I): N 129.932 129.932 129.117 0.815 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.210 0.474 RESID 363 (I): CB 38.474 38.474 39.032 -0.558 RESID 363 (I): H 9.035 9.035 8.786 0.249 RESID 364 (S): N 121.847 121.847 122.835 -0.988 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.405 -0.445 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.387 1.372 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.491 -0.247 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.158 -1.554 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.116 -0.872 RESID 366 (E): CB 33.530 33.530 33.088 0.442 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.530 5.879 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.919 -0.883 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.747 -1.911 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.447 -1.482 RESID 369 (D): CB 39.826 39.826 39.392 0.434 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.289 -3.260 RESID 370 (E): HA 3.755 3.755 3.813 -0.058 RESID 370 (E): CA 59.791 59.791 59.930 -0.139 RESID 370 (E): CB 28.039 28.039 29.300 -1.261 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.036 2.356 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.248 -0.738 RESID 372 (K): CB 32.332 32.332 32.108 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.522 0.039 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.802 -1.246 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.967 0.426 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.034 -2.886 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.550 -0.086 RESID 375 (E): H 8.267 8.267 8.543 -0.276 RESID 376 (H): N 119.206 119.206 117.962 1.244 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.030 1.016 RESID 376 (H): CB 32.449 32.449 30.280 2.169 RESID 376 (H): H 8.224 8.224 8.390 -0.166 RESID 377 (L): N 119.809 119.809 120.658 -0.849 RESID 377 (L): HA 4.002 4.002 4.332 -0.330 RESID 377 (L): CA 57.547 57.547 57.552 -0.005 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.198 -0.214 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.479 0.467 RESID 379 (K): N 121.449 121.449 120.704 0.745 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.409 -0.393 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.574 -2.039 RESID 380 (L): HA 4.002 4.002 4.279 -0.277 RESID 380 (L): CA 57.488 57.488 58.201 -0.713 RESID 380 (L): CB 42.194 42.194 42.170 0.024 RESID 380 (L): H 7.826 7.826 8.372 -0.546 RESID 381 (M): N 116.889 116.889 117.970 -1.081 RESID 381 (M): HA 3.995 3.995 3.999 -0.004 RESID 381 (M): CA 58.773 58.773 58.965 -0.192 RESID 381 (M): CB 33.840 33.840 32.569 1.271 RESID 381 (M): H 7.990 7.990 8.305 -0.315 RESID 382 (A): N 118.929 118.929 119.753 -0.824 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.642 0.017 RESID 383 (E): N 117.106 117.106 118.015 -0.909 RESID 383 (E): HA 4.403 4.403 4.270 0.133 RESID 383 (E): CA 56.005 56.005 56.924 -0.919 RESID 383 (E): CB 30.784 30.784 30.310 0.474 RESID 383 (E): H 7.823 7.823 7.665 0.158 RESID 384 (L): N 122.297 122.297 121.980 0.317 RESID 384 (L): HA 4.239 4.239 4.139 0.100 RESID 384 (L): CA 56.000 56.000 55.370 0.630 RESID 384 (L): CB 43.082 43.082 41.635 1.447 RESID 384 (L): H 7.236 7.236 7.717 -0.481 N HA C CA CB H RESID 303 (Q): 0.876 0.645 ----- -0.072 -0.089 -0.081 RESID 304 (Q): 2.257 -0.167 ----- 0.994 1.053 -0.091 RESID 305 (E): 0.916 -0.030 ----- -0.101 0.266 -0.207 RESID 306 (V): -0.614 -0.002 ----- 0.284 -0.044 0.869 RESID 307 (T): 0.280 -0.002 ----- -0.500 -0.041 -0.014 RESID 308 (I): -0.203 -0.236 ----- 0.599 -0.567 -0.053 RESID 309 (T): 2.247 0.087 ----- 0.290 0.123 0.106 RESID 310 (A): 4.926 -0.005 ----- 0.375 -0.292 -0.188 RESID 311 (P): ----- -0.039 ----- -0.307 0.111 ----- RESID 312 (N): 1.321 -0.007 ----- 0.743 -0.070 0.565 RESID 313 (G): -1.709 ----- ----- -0.377 ----- -0.230 RESID 314 (L): -1.426 0.164 ----- -0.354 -0.154 0.367 RESID 315 (H): -0.014 0.171 ----- -0.511 -0.187 -0.807 RESID 316 (T): 1.315 ----- ----- ----- ----- -0.317 RESID 317 (R): -2.598 0.048 ----- 1.271 -0.984 -0.291 RESID 318 (P): ----- 0.139 ----- -0.065 0.383 ----- RESID 319 (A): 1.566 -0.292 ----- 0.676 -0.420 0.266 RESID 320 (A): -0.888 -0.022 ----- 0.247 -0.594 0.564 RESID 321 (Q): -0.194 -0.091 ----- 0.289 -0.442 -0.349 RESID 322 (F): 1.722 -0.321 ----- 0.607 0.206 0.064 RESID 323 (V): -0.111 0.314 ----- -1.468 0.718 0.261 RESID 324 (K): 0.448 -0.127 ----- 0.257 0.527 -0.040 RESID 325 (E): -0.837 -0.097 ----- -0.126 -0.743 0.288 RESID 326 (A): 2.291 -0.154 ----- 0.290 0.404 0.771 RESID 327 (K): -3.189 -0.231 ----- 0.962 0.689 0.116 RESID 328 (G): 0.387 ----- ----- 0.295 ----- 0.086 RESID 329 (F): 1.071 -0.115 ----- 1.256 -0.216 -0.164 RESID 330 (T): 3.266 -0.149 ----- 0.533 0.183 1.988 RESID 331 (S): 1.754 0.169 ----- 1.288 1.592 1.132 RESID 332 (E): -0.275 -0.045 ----- -0.089 0.058 -0.217 RESID 333 (I): 3.393 0.083 ----- 0.646 0.413 0.596 RESID 334 (T): 3.083 -0.283 ----- 0.056 -0.013 0.834 RESID 335 (V): 1.131 0.003 ----- 0.604 0.483 0.118 RESID 336 (T): -1.677 0.234 ----- -0.575 0.405 0.155 RESID 337 (S): -1.342 -0.095 ----- 0.308 0.702 0.246 RESID 338 (N): 1.837 -0.025 ----- 0.271 -0.139 0.476 RESID 339 (G): 0.208 ----- ----- 0.122 ----- 0.007 RESID 340 (K): 2.760 -0.004 ----- -0.033 0.097 0.295 RESID 341 (S): -0.765 0.053 ----- 0.227 0.069 -0.210 RESID 342 (A): 1.283 -0.127 ----- -0.104 1.424 0.404 RESID 343 (S): -2.018 -0.004 ----- -1.221 0.098 -0.334 RESID 344 (A): -3.306 -0.167 ----- -1.383 1.310 -0.435 RESID 345 (K): -6.875 -0.168 ----- -0.089 0.273 0.030 RESID 346 (S): -1.761 0.346 ----- -1.115 0.914 -0.354 RESID 347 (L): 0.842 -0.125 ----- -1.556 0.479 -0.000 RESID 348 (F): -0.300 0.039 ----- -0.496 0.646 0.313 RESID 349 (K): -1.349 0.050 ----- -0.715 -0.361 0.213 RESID 350 (L): 4.918 -0.296 ----- 0.744 0.761 0.636 RESID 351 (Q): -4.705 0.011 ----- 0.464 0.108 0.109 RESID 352 (T): 1.558 ----- ----- 1.028 0.758 0.001 RESID 353 (L): -0.908 -0.289 ----- 1.189 -0.953 0.218 RESID 354 (G): 0.398 ----- ----- 1.883 ----- 0.056 RESID 355 (L): 1.221 -0.386 ----- 0.545 0.041 0.318 RESID 356 (T): -1.763 -0.200 ----- 0.712 0.460 -0.378 RESID 357 (Q): 1.175 -0.263 ----- 0.932 -1.000 0.163 RESID 358 (G): 0.993 ----- ----- -0.362 ----- -0.058 RESID 359 (T): 1.107 -0.315 ----- 0.648 -0.594 0.334 RESID 360 (V): 1.661 -0.094 ----- 0.141 -0.564 0.083 RESID 361 (V): 1.275 0.101 ----- -0.045 0.401 0.214 RESID 362 (T): -0.380 0.048 ----- -0.189 0.006 0.515 RESID 363 (I): 0.815 -0.117 ----- 0.474 -0.558 0.249 RESID 364 (S): -0.988 -0.036 ----- -0.747 -0.445 0.338 RESID 365 (A): 1.372 0.215 ----- -0.247 1.928 0.107 RESID 366 (E): -1.554 0.292 ----- -0.872 0.442 -0.061 RESID 367 (G): 5.879 ----- ----- -0.512 ----- 1.656 RESID 368 (E): -0.773 -0.108 ----- -0.032 -0.883 0.237 RESID 369 (D): -1.911 0.112 ----- -1.482 0.434 -0.540 RESID 370 (E): -3.260 -0.058 ----- -0.139 -1.261 -0.780 RESID 371 (Q): 2.356 -0.781 ----- 0.331 -0.546 -0.833 RESID 372 (K): -2.067 -0.468 ----- -0.738 0.225 -0.356 RESID 373 (A): 0.039 -0.533 ----- -0.751 0.551 0.523 RESID 374 (V): -1.246 -0.297 ----- 0.426 0.520 -0.274 RESID 375 (E): -2.886 -0.216 ----- 0.162 -0.086 -0.276 RESID 376 (H): 1.244 -0.220 ----- 1.016 2.169 -0.166 RESID 377 (L): -0.849 -0.330 ----- -0.005 -1.254 -0.214 RESID 378 (V): 0.404 -0.038 ----- -0.418 -0.180 0.467 RESID 379 (K): 0.745 -0.058 ----- -0.296 -0.393 -0.169 RESID 380 (L): -2.039 -0.277 ----- -0.713 0.024 -0.546 RESID 381 (M): -1.081 -0.004 ----- -0.192 1.271 -0.315 RESID 382 (A): -0.824 0.050 ----- -0.207 0.052 0.017 RESID 383 (E): -0.909 0.133 ----- -0.919 0.474 0.158 RESID 384 (L): 0.317 0.100 ----- 0.630 1.447 -0.481 DATA CS_STAT_INFO N RMS: 2.077 ppm Count: 80 Average Difference: -0.113 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.064 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 82 Average Difference: -0.051 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.700 ppm Count: 76 Average Difference: -0.149 +/- 0.689 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 80 Average Difference: -0.096 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.907 -0.469 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.380 0.872 RESID 303 (Q): HA 5.706 5.706 5.063 0.643 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.770 -0.091 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.435 2.261 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.694 0.992 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.668 0.909 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.139 -0.105 RESID 305 (E): CB 32.232 32.232 31.965 0.267 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.812 -0.613 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.099 0.280 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.156 0.275 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.519 -0.500 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.484 -0.200 RESID 308 (I): HA 3.908 3.908 4.146 -0.238 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.949 -0.568 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.437 2.251 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.227 0.299 RESID 309 (T): CB 69.465 69.465 69.340 0.125 RESID 309 (T): H 8.530 8.530 8.422 0.108 RESID 310 (A): N 131.267 131.267 126.319 4.948 RESID 310 (A): HA 4.475 4.475 4.455 0.020 RESID 310 (A): CA 50.974 50.974 50.569 0.405 RESID 310 (A): CB 18.213 18.213 18.457 -0.244 RESID 310 (A): H 7.615 7.615 7.791 -0.176 RESID 311 (P): HA 4.130 4.130 4.163 -0.033 RESID 311 (P): CA 65.305 65.305 65.500 -0.195 RESID 311 (P): CB 32.111 32.111 31.937 0.174 RESID 312 (N): N 115.324 115.324 114.162 1.162 RESID 312 (N): HA 4.829 4.829 4.821 0.008 RESID 312 (N): CA 52.752 52.752 52.306 0.446 RESID 312 (N): CB 38.738 38.738 37.985 0.753 RESID 312 (N): H 8.863 8.863 8.209 0.654 RESID 313 (G): N 107.372 107.372 109.089 -1.717 RESID 313 (G): CA 45.182 45.182 45.477 -0.295 RESID 313 (G): H 8.028 8.028 8.195 -0.167 RESID 314 (L): N 124.337 124.337 125.460 -1.123 RESID 314 (L): HA 4.453 4.453 4.501 -0.048 RESID 314 (L): CA 53.395 53.395 53.868 -0.473 RESID 314 (L): CB 40.823 40.823 41.587 -0.764 RESID 314 (L): H 8.270 8.270 7.970 0.300 RESID 315 (H): N 120.117 120.117 121.938 -1.821 RESID 315 (H): HA 4.744 4.744 4.708 0.036 RESID 315 (H): CA 54.680 54.680 55.437 -0.757 RESID 315 (H): CB 29.646 29.646 30.730 -1.084 RESID 315 (H): H 6.735 6.735 7.840 -1.105 RESID 316 (T): N 114.368 114.368 113.844 0.524 RESID 316 (T): H 8.220 8.220 8.606 -0.386 RESID 317 (R): N 118.975 118.975 120.963 -1.988 RESID 317 (R): HA 4.309 4.309 4.083 0.226 RESID 317 (R): CA 61.555 61.555 61.033 0.522 RESID 317 (R): CB 27.405 27.405 28.285 -0.880 RESID 317 (R): H 8.604 8.604 8.376 0.228 RESID 318 (P): HA 4.483 4.483 4.292 0.191 RESID 318 (P): CA 65.177 65.177 65.203 -0.026 RESID 318 (P): CB 31.262 31.262 31.125 0.137 RESID 319 (A): N 122.386 122.386 120.929 1.457 RESID 319 (A): HA 3.798 3.798 4.092 -0.294 RESID 319 (A): CA 55.718 55.718 55.009 0.709 RESID 319 (A): CB 17.611 17.611 18.053 -0.442 RESID 319 (A): H 8.404 8.404 8.372 0.032 RESID 320 (A): N 120.093 120.093 120.985 -0.892 RESID 320 (A): HA 4.010 4.010 4.013 -0.003 RESID 320 (A): CA 55.198 55.198 54.952 0.246 RESID 320 (A): CB 17.559 17.559 18.137 -0.578 RESID 320 (A): H 8.378 8.378 8.391 -0.013 RESID 321 (Q): N 119.279 119.279 119.447 -0.168 RESID 321 (Q): HA 3.962 3.962 4.043 -0.081 RESID 321 (Q): CA 59.094 59.094 58.779 0.315 RESID 321 (Q): CB 28.365 28.365 28.789 -0.424 RESID 321 (Q): H 7.534 7.534 7.765 -0.231 RESID 322 (F): N 122.582 122.582 120.845 1.737 RESID 322 (F): HA 3.879 3.879 4.202 -0.323 RESID 322 (F): CA 62.156 62.156 61.541 0.615 RESID 322 (F): CB 39.426 39.426 39.226 0.200 RESID 322 (F): H 8.497 8.497 8.425 0.072 RESID 323 (V): N 120.113 120.113 120.257 -0.144 RESID 323 (V): HA 4.131 4.131 3.809 0.322 RESID 323 (V): CA 65.234 65.234 66.721 -1.487 RESID 323 (V): CB 32.112 32.112 31.375 0.737 RESID 323 (V): H 8.447 8.447 8.181 0.266 RESID 324 (K): N 119.928 119.928 119.513 0.415 RESID 324 (K): HA 3.805 3.805 3.926 -0.121 RESID 324 (K): CA 60.199 60.199 59.961 0.238 RESID 324 (K): CB 32.690 32.690 32.179 0.511 RESID 324 (K): H 7.942 7.942 7.965 -0.023 RESID 325 (E): N 118.058 118.058 118.824 -0.766 RESID 325 (E): HA 3.942 3.942 4.039 -0.097 RESID 325 (E): CA 58.829 58.829 58.974 -0.145 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.734 0.295 RESID 326 (A): N 125.662 125.662 123.369 2.293 RESID 326 (A): HA 3.930 3.930 4.083 -0.153 RESID 326 (A): CA 55.533 55.533 55.242 0.291 RESID 326 (A): CB 18.578 18.578 18.171 0.407 RESID 326 (A): H 8.837 8.837 8.060 0.777 RESID 327 (K): N 113.329 113.329 116.520 -3.191 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.195 0.966 RESID 327 (K): CB 32.983 32.983 32.291 0.692 RESID 327 (K): H 8.036 8.036 7.914 0.122 RESID 328 (G): N 106.572 106.572 106.184 0.388 RESID 328 (G): CA 45.161 45.161 44.867 0.294 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.806 -0.116 RESID 329 (F): CA 57.434 57.434 56.174 1.260 RESID 329 (F): CB 40.300 40.300 40.515 -0.215 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.389 3.260 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.513 0.529 RESID 330 (T): CB 69.142 69.142 68.957 0.185 RESID 330 (T): H 11.016 11.016 9.028 1.988 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.070 1.286 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.267 -0.268 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.151 -0.089 RESID 332 (E): CB 30.160 30.160 30.103 0.057 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.509 3.397 RESID 333 (I): HA 5.089 5.089 5.007 0.082 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.558 0.411 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.884 3.085 RESID 334 (T): HA 4.911 4.911 5.196 -0.285 RESID 334 (T): CA 61.359 61.359 61.301 0.058 RESID 334 (T): CB 71.537 71.537 71.551 -0.014 RESID 334 (T): H 9.741 9.741 8.908 0.833 RESID 335 (V): N 126.978 126.978 125.844 1.134 RESID 335 (V): HA 4.851 4.851 4.852 -0.001 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.974 0.475 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.764 -1.679 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.657 0.401 RESID 336 (T): H 8.966 8.966 8.813 0.153 RESID 337 (S): N 119.881 119.881 121.222 -1.341 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.321 0.307 RESID 337 (S): CB 65.239 65.239 64.542 0.697 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.370 0.124 RESID 339 (G): H 8.658 8.658 8.652 0.006 RESID 340 (K): N 124.053 124.053 121.298 2.755 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.054 -0.035 RESID 340 (K): CB 35.207 35.207 35.107 0.100 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.835 -0.423 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.951 0.058 RESID 341 (S): CB 66.620 66.620 66.077 0.543 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.260 0.039 RESID 342 (A): HA 4.559 4.559 4.623 -0.064 RESID 342 (A): CA 51.170 51.170 51.287 -0.117 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.826 0.335 RESID 343 (S): N 114.489 114.489 116.513 -2.024 RESID 343 (S): HA 4.789 4.789 4.792 -0.003 RESID 343 (S): CA 57.203 57.203 58.428 -1.225 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.553 -0.334 RESID 344 (A): N 127.163 127.163 130.453 -3.290 RESID 344 (A): HA 4.189 4.189 4.355 -0.166 RESID 344 (A): CA 52.658 52.658 54.028 -1.370 RESID 344 (A): CB 20.200 20.200 18.889 1.311 RESID 344 (A): H 8.415 8.415 8.849 -0.434 RESID 345 (K): N 108.619 108.619 115.409 -6.790 RESID 345 (K): HA 4.311 4.311 4.474 -0.163 RESID 345 (K): CA 55.802 55.802 55.848 -0.046 RESID 345 (K): CB 33.148 33.148 32.866 0.282 RESID 345 (K): H 7.687 7.687 7.659 0.028 RESID 346 (S): N 114.697 114.697 116.390 -1.693 RESID 346 (S): HA 5.110 5.110 4.750 0.360 RESID 346 (S): CA 55.051 55.051 56.088 -1.037 RESID 346 (S): CB 64.795 64.795 63.855 0.940 RESID 346 (S): H 7.188 7.188 7.541 -0.353 RESID 347 (L): N 131.759 131.759 130.895 0.864 RESID 347 (L): HA 4.020 4.020 4.120 -0.100 RESID 347 (L): CA 55.832 55.832 57.317 -1.485 RESID 347 (L): CB 42.283 42.283 41.753 0.530 RESID 347 (L): H 8.980 8.980 8.921 0.059 RESID 348 (F): N 116.329 116.329 116.657 -0.328 RESID 348 (F): HA 4.104 4.104 4.071 0.033 RESID 348 (F): CA 60.981 60.981 61.477 -0.496 RESID 348 (F): CB 39.005 39.005 38.313 0.692 RESID 348 (F): H 8.385 8.385 7.917 0.468 RESID 349 (K): N 117.450 117.450 118.571 -1.121 RESID 349 (K): HA 4.246 4.246 4.180 0.066 RESID 349 (K): CA 57.658 57.658 58.295 -0.637 RESID 349 (K): CB 31.969 31.969 32.358 -0.389 RESID 349 (K): H 7.833 7.833 7.613 0.220 RESID 350 (L): N 125.234 125.234 119.096 6.138 RESID 350 (L): HA 3.736 3.736 4.024 -0.288 RESID 350 (L): CA 58.666 58.666 57.999 0.667 RESID 350 (L): CB 42.628 42.628 41.771 0.857 RESID 350 (L): H 8.670 8.670 7.986 0.684 RESID 351 (Q): N 112.289 112.289 117.417 -5.128 RESID 351 (Q): HA 4.099 4.099 4.128 -0.029 RESID 351 (Q): CA 58.238 58.238 57.458 0.780 RESID 351 (Q): CB 28.978 28.978 28.394 0.584 RESID 351 (Q): H 7.867 7.867 7.811 0.056 RESID 352 (T): N 110.209 110.209 108.421 1.788 RESID 352 (T): CA 63.555 63.555 62.324 1.231 RESID 352 (T): CB 70.209 70.209 69.383 0.826 RESID 352 (T): H 7.570 7.570 7.594 -0.024 RESID 353 (L): N 121.706 121.706 122.740 -1.034 RESID 353 (L): HA 4.220 4.220 4.514 -0.294 RESID 353 (L): CA 55.049 55.049 53.887 1.162 RESID 353 (L): CB 42.437 42.437 43.406 -0.969 RESID 353 (L): H 7.516 7.516 7.300 0.216 RESID 354 (G): N 108.885 108.885 108.451 0.434 RESID 354 (G): CA 46.778 46.778 44.894 1.884 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.890 1.152 RESID 355 (L): HA 4.289 4.289 4.682 -0.393 RESID 355 (L): CA 53.624 53.624 53.072 0.552 RESID 355 (L): CB 41.233 41.233 40.788 0.445 RESID 355 (L): H 8.504 8.504 8.172 0.332 RESID 356 (T): N 110.927 110.927 111.066 -0.139 RESID 356 (T): HA 4.220 4.220 4.419 -0.199 RESID 356 (T): CA 60.623 60.623 60.339 0.284 RESID 356 (T): CB 70.600 70.600 70.043 0.557 RESID 356 (T): H 7.201 7.201 7.579 -0.378 RESID 357 (Q): N 123.061 123.061 122.459 0.602 RESID 357 (Q): HA 3.619 3.619 3.830 -0.211 RESID 357 (Q): CA 58.575 58.575 57.662 0.913 RESID 357 (Q): CB 27.945 27.945 28.944 -0.999 RESID 357 (Q): H 8.957 8.957 8.728 0.229 RESID 358 (G): N 116.728 116.728 115.729 0.999 RESID 358 (G): CA 44.650 44.650 45.009 -0.359 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.427 1.098 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.721 0.651 RESID 359 (T): CB 69.436 69.436 70.027 -0.591 RESID 359 (T): H 7.904 7.904 7.569 0.335 RESID 360 (V): N 128.880 128.880 127.236 1.644 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.211 0.137 RESID 360 (V): CB 31.958 31.958 32.519 -0.561 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.507 1.271 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.766 -0.050 RESID 361 (V): CB 34.378 34.378 33.980 0.397 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.866 -0.399 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.089 0.008 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.118 0.814 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.212 0.472 RESID 363 (I): CB 38.474 38.474 39.030 -0.556 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.836 -0.989 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.407 -0.447 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.383 1.376 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.492 -0.249 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.154 -1.550 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.117 -0.873 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.410 -0.062 RESID 367 (G): N 119.409 119.409 113.529 5.880 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.573 1.655 RESID 368 (E): N 119.517 119.517 120.289 -0.772 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.821 0.236 RESID 369 (D): N 114.836 114.836 116.736 -1.900 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.449 -1.484 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.294 -3.265 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.033 2.359 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.434 -0.547 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.648 -2.066 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.526 0.035 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.905 0.550 RESID 373 (A): H 8.369 8.369 7.848 0.521 RESID 374 (V): N 116.556 116.556 117.799 -1.243 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.966 0.427 RESID 374 (V): CB 31.950 31.950 31.432 0.518 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.042 -2.894 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.063 0.161 RESID 375 (E): CB 29.464 29.464 29.549 -0.084 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.961 1.245 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.028 1.018 RESID 376 (H): CB 32.449 32.449 30.278 2.171 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.553 -0.006 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.202 -0.218 RESID 378 (V): N 120.501 120.501 120.101 0.400 RESID 378 (V): HA 3.557 3.557 3.598 -0.041 RESID 378 (V): CA 66.947 66.947 67.367 -0.420 RESID 378 (V): CB 31.578 31.578 31.761 -0.183 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.707 0.742 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.735 -0.298 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.575 -2.040 RESID 380 (L): HA 4.002 4.002 4.282 -0.280 RESID 380 (L): CA 57.488 57.488 58.204 -0.716 RESID 380 (L): CB 42.194 42.194 42.173 0.021 RESID 380 (L): H 7.826 7.826 8.376 -0.550 RESID 381 (M): N 116.889 116.889 117.978 -1.089 RESID 381 (M): HA 3.995 3.995 4.010 -0.015 RESID 381 (M): CA 58.773 58.773 58.973 -0.200 RESID 381 (M): CB 33.840 33.840 32.576 1.264 RESID 381 (M): H 7.990 7.990 8.308 -0.318 RESID 382 (A): N 118.929 118.929 119.762 -0.833 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.882 -0.212 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.646 0.013 RESID 383 (E): N 117.106 117.106 117.977 -0.871 RESID 383 (E): HA 4.403 4.403 4.254 0.149 RESID 383 (E): CA 56.005 56.005 56.863 -0.858 RESID 383 (E): CB 30.784 30.784 30.308 0.476 RESID 383 (E): H 7.823 7.823 7.660 0.163 RESID 384 (L): N 122.297 122.297 121.738 0.559 RESID 384 (L): HA 4.239 4.239 4.176 0.063 RESID 384 (L): CA 56.000 56.000 55.176 0.824 RESID 384 (L): CB 43.082 43.082 41.621 1.461 RESID 384 (L): H 7.236 7.236 7.738 -0.502 N HA C CA CB H RESID 303 (Q): 0.872 0.643 ----- -0.070 -0.091 -0.081 RESID 304 (Q): 2.261 -0.168 ----- 0.992 1.054 -0.092 RESID 305 (E): 0.909 -0.030 ----- -0.105 0.267 -0.208 RESID 306 (V): -0.613 -0.003 ----- 0.280 -0.043 0.868 RESID 307 (T): 0.275 -0.003 ----- -0.500 -0.043 -0.014 RESID 308 (I): -0.200 -0.238 ----- 0.599 -0.568 -0.053 RESID 309 (T): 2.251 0.091 ----- 0.299 0.125 0.108 RESID 310 (A): 4.948 0.020 ----- 0.405 -0.244 -0.176 RESID 311 (P): ----- -0.033 ----- -0.195 0.174 ----- RESID 312 (N): 1.162 0.008 ----- 0.446 0.753 0.654 RESID 313 (G): -1.717 ----- ----- -0.295 ----- -0.167 RESID 314 (L): -1.123 -0.048 ----- -0.473 -0.764 0.300 RESID 315 (H): -1.821 0.036 ----- -0.757 -1.084 -1.105 RESID 316 (T): 0.524 ----- ----- ----- ----- -0.386 RESID 317 (R): -1.988 0.226 ----- 0.522 -0.880 0.228 RESID 318 (P): ----- 0.191 ----- -0.026 0.137 ----- RESID 319 (A): 1.457 -0.294 ----- 0.709 -0.442 0.032 RESID 320 (A): -0.892 -0.003 ----- 0.246 -0.578 -0.013 RESID 321 (Q): -0.168 -0.081 ----- 0.315 -0.424 -0.231 RESID 322 (F): 1.737 -0.323 ----- 0.615 0.200 0.072 RESID 323 (V): -0.144 0.322 ----- -1.487 0.737 0.266 RESID 324 (K): 0.415 -0.121 ----- 0.238 0.511 -0.023 RESID 325 (E): -0.766 -0.097 ----- -0.145 -0.740 0.295 RESID 326 (A): 2.293 -0.153 ----- 0.291 0.407 0.777 RESID 327 (K): -3.191 -0.229 ----- 0.966 0.692 0.122 RESID 328 (G): 0.388 ----- ----- 0.294 ----- 0.088 RESID 329 (F): 1.073 -0.116 ----- 1.260 -0.215 -0.163 RESID 330 (T): 3.260 -0.148 ----- 0.529 0.185 1.988 RESID 331 (S): 1.755 0.169 ----- 1.286 1.593 1.133 RESID 332 (E): -0.268 -0.046 ----- -0.089 0.057 -0.217 RESID 333 (I): 3.397 0.082 ----- 0.646 0.411 0.597 RESID 334 (T): 3.085 -0.285 ----- 0.058 -0.014 0.833 RESID 335 (V): 1.134 -0.001 ----- 0.605 0.475 0.119 RESID 336 (T): -1.679 0.233 ----- -0.575 0.401 0.153 RESID 337 (S): -1.341 -0.096 ----- 0.307 0.697 0.245 RESID 338 (N): 1.835 -0.025 ----- 0.269 -0.140 0.474 RESID 339 (G): 0.208 ----- ----- 0.124 ----- 0.006 RESID 340 (K): 2.755 -0.005 ----- -0.035 0.100 0.294 RESID 341 (S): -0.423 0.052 ----- 0.058 0.543 -0.077 RESID 342 (A): 0.039 -0.064 ----- -0.117 2.033 0.335 RESID 343 (S): -2.024 -0.003 ----- -1.225 0.096 -0.334 RESID 344 (A): -3.290 -0.166 ----- -1.370 1.311 -0.434 RESID 345 (K): -6.790 -0.163 ----- -0.046 0.282 0.028 RESID 346 (S): -1.693 0.360 ----- -1.037 0.940 -0.353 RESID 347 (L): 0.864 -0.100 ----- -1.485 0.530 0.059 RESID 348 (F): -0.328 0.033 ----- -0.496 0.692 0.468 RESID 349 (K): -1.121 0.066 ----- -0.637 -0.389 0.220 RESID 350 (L): 6.138 -0.288 ----- 0.667 0.857 0.684 RESID 351 (Q): -5.128 -0.029 ----- 0.780 0.584 0.056 RESID 352 (T): 1.788 ----- ----- 1.231 0.826 -0.024 RESID 353 (L): -1.034 -0.294 ----- 1.162 -0.969 0.216 RESID 354 (G): 0.434 ----- ----- 1.884 ----- 0.054 RESID 355 (L): 1.152 -0.393 ----- 0.552 0.445 0.332 RESID 356 (T): -0.139 -0.199 ----- 0.284 0.557 -0.378 RESID 357 (Q): 0.602 -0.211 ----- 0.913 -0.999 0.229 RESID 358 (G): 0.999 ----- ----- -0.359 ----- -0.054 RESID 359 (T): 1.098 -0.315 ----- 0.651 -0.591 0.335 RESID 360 (V): 1.644 -0.094 ----- 0.137 -0.561 0.082 RESID 361 (V): 1.271 0.101 ----- -0.050 0.397 0.214 RESID 362 (T): -0.399 0.047 ----- -0.193 0.008 0.513 RESID 363 (I): 0.814 -0.117 ----- 0.472 -0.556 0.247 RESID 364 (S): -0.989 -0.037 ----- -0.746 -0.447 0.337 RESID 365 (A): 1.376 0.215 ----- -0.249 1.927 0.108 RESID 366 (E): -1.550 0.291 ----- -0.873 0.440 -0.062 RESID 367 (G): 5.880 ----- ----- -0.511 ----- 1.655 RESID 368 (E): -0.772 -0.108 ----- -0.034 -0.882 0.236 RESID 369 (D): -1.900 0.112 ----- -1.484 0.433 -0.540 RESID 370 (E): -3.265 -0.057 ----- -0.140 -1.260 -0.780 RESID 371 (Q): 2.359 -0.782 ----- 0.332 -0.547 -0.834 RESID 372 (K): -2.066 -0.468 ----- -0.735 0.225 -0.356 RESID 373 (A): 0.035 -0.533 ----- -0.751 0.550 0.521 RESID 374 (V): -1.243 -0.297 ----- 0.427 0.518 -0.274 RESID 375 (E): -2.894 -0.216 ----- 0.161 -0.084 -0.277 RESID 376 (H): 1.245 -0.220 ----- 1.018 2.171 -0.167 RESID 377 (L): -0.843 -0.331 ----- -0.006 -1.254 -0.218 RESID 378 (V): 0.400 -0.041 ----- -0.420 -0.183 0.466 RESID 379 (K): 0.742 -0.060 ----- -0.298 -0.394 -0.171 RESID 380 (L): -2.040 -0.280 ----- -0.716 0.021 -0.550 RESID 381 (M): -1.089 -0.015 ----- -0.200 1.264 -0.318 RESID 382 (A): -0.833 0.049 ----- -0.212 0.052 0.013 RESID 383 (E): -0.871 0.149 ----- -0.858 0.476 0.163 RESID 384 (L): 0.559 0.063 ----- 0.824 1.461 -0.502 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 80 Average Difference: -0.110 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.063 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.683 ppm Count: 82 Average Difference: -0.041 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.749 ppm Count: 76 Average Difference: -0.170 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 80 Average Difference: -0.095 +/- 0.476 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.379 0.873 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.436 2.260 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.692 0.994 RESID 304 (Q): CB 34.664 34.664 33.609 1.055 RESID 304 (Q): H 8.527 8.527 8.616 -0.089 RESID 305 (E): N 123.577 123.577 122.667 0.910 RESID 305 (E): HA 5.361 5.361 5.389 -0.028 RESID 305 (E): CA 55.034 55.034 55.141 -0.107 RESID 305 (E): CB 32.232 32.232 31.961 0.271 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.811 -0.612 RESID 306 (V): HA 4.509 4.509 4.510 -0.001 RESID 306 (V): CA 60.379 60.379 60.098 0.281 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.148 0.283 RESID 307 (T): HA 4.824 4.824 4.828 -0.004 RESID 307 (T): CA 62.019 62.019 62.511 -0.492 RESID 307 (T): CB 69.679 69.679 69.724 -0.045 RESID 307 (T): H 8.306 8.306 8.319 -0.013 RESID 308 (I): N 127.284 127.284 127.482 -0.198 RESID 308 (I): HA 3.908 3.908 4.143 -0.235 RESID 308 (I): CA 62.003 62.003 61.406 0.597 RESID 308 (I): CB 37.381 37.381 37.944 -0.563 RESID 308 (I): H 8.772 8.772 8.826 -0.054 RESID 309 (T): N 121.688 121.688 119.445 2.243 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.241 0.285 RESID 309 (T): CB 69.465 69.465 69.343 0.122 RESID 309 (T): H 8.530 8.530 8.425 0.105 RESID 310 (A): N 131.267 131.267 126.343 4.924 RESID 310 (A): HA 4.475 4.475 4.483 -0.008 RESID 310 (A): CA 50.974 50.974 50.609 0.365 RESID 310 (A): CB 18.213 18.213 18.515 -0.302 RESID 310 (A): H 7.615 7.615 7.805 -0.190 RESID 311 (P): HA 4.130 4.130 4.297 -0.167 RESID 311 (P): CA 65.305 65.305 65.592 -0.287 RESID 311 (P): CB 32.111 32.111 31.866 0.245 RESID 312 (N): N 115.324 115.324 113.597 1.727 RESID 312 (N): HA 4.829 4.829 4.809 0.020 RESID 312 (N): CA 52.752 52.752 52.068 0.684 RESID 312 (N): CB 38.738 38.738 38.980 -0.242 RESID 312 (N): H 8.863 8.863 8.231 0.632 RESID 313 (G): N 107.372 107.372 109.097 -1.725 RESID 313 (G): CA 45.182 45.182 45.600 -0.418 RESID 313 (G): H 8.028 8.028 8.270 -0.242 RESID 314 (L): N 124.337 124.337 125.836 -1.499 RESID 314 (L): HA 4.453 4.453 4.291 0.162 RESID 314 (L): CA 53.395 53.395 53.435 -0.040 RESID 314 (L): CB 40.823 40.823 40.777 0.046 RESID 314 (L): H 8.270 8.270 7.832 0.439 RESID 315 (H): N 120.117 120.117 118.288 1.829 RESID 315 (H): HA 4.744 4.744 4.412 0.332 RESID 315 (H): CA 54.680 54.680 55.711 -1.031 RESID 315 (H): CB 29.646 29.646 29.734 -0.088 RESID 315 (H): H 6.735 6.735 7.547 -0.812 RESID 316 (T): N 114.368 114.368 112.563 1.805 RESID 316 (T): H 8.220 8.220 8.450 -0.230 RESID 317 (R): N 118.975 118.975 120.794 -1.819 RESID 317 (R): HA 4.309 4.309 4.248 0.061 RESID 317 (R): CA 61.555 61.555 60.337 1.218 RESID 317 (R): CB 27.405 27.405 28.348 -0.943 RESID 317 (R): H 8.604 8.604 8.906 -0.302 RESID 318 (P): HA 4.483 4.483 4.317 0.166 RESID 318 (P): CA 65.177 65.177 65.253 -0.076 RESID 318 (P): CB 31.262 31.262 30.806 0.456 RESID 319 (A): N 122.386 122.386 120.806 1.580 RESID 319 (A): HA 3.798 3.798 4.088 -0.290 RESID 319 (A): CA 55.718 55.718 55.025 0.693 RESID 319 (A): CB 17.611 17.611 18.017 -0.406 RESID 319 (A): H 8.404 8.404 7.989 0.415 RESID 320 (A): N 120.093 120.093 120.974 -0.881 RESID 320 (A): HA 4.010 4.010 4.019 -0.009 RESID 320 (A): CA 55.198 55.198 54.945 0.253 RESID 320 (A): CB 17.559 17.559 18.145 -0.586 RESID 320 (A): H 8.378 8.378 7.809 0.569 RESID 321 (Q): N 119.279 119.279 119.477 -0.198 RESID 321 (Q): HA 3.962 3.962 4.049 -0.087 RESID 321 (Q): CA 59.094 59.094 58.801 0.293 RESID 321 (Q): CB 28.365 28.365 28.800 -0.435 RESID 321 (Q): H 7.534 7.534 7.865 -0.331 RESID 322 (F): N 122.582 122.582 120.576 2.006 RESID 322 (F): HA 3.879 3.879 4.181 -0.302 RESID 322 (F): CA 62.156 62.156 61.677 0.479 RESID 322 (F): CB 39.426 39.426 39.114 0.312 RESID 322 (F): H 8.497 8.497 8.415 0.082 RESID 323 (V): N 120.113 120.113 120.709 -0.596 RESID 323 (V): HA 4.131 4.131 3.847 0.284 RESID 323 (V): CA 65.234 65.234 65.958 -0.724 RESID 323 (V): CB 32.112 32.112 31.481 0.631 RESID 323 (V): H 8.447 8.447 8.150 0.297 RESID 324 (K): N 119.928 119.928 119.413 0.515 RESID 324 (K): HA 3.805 3.805 3.906 -0.101 RESID 324 (K): CA 60.199 60.199 59.875 0.324 RESID 324 (K): CB 32.690 32.690 32.167 0.523 RESID 324 (K): H 7.942 7.942 7.940 0.002 RESID 325 (E): N 118.058 118.058 118.904 -0.846 RESID 325 (E): HA 3.942 3.942 4.035 -0.093 RESID 325 (E): CA 58.829 58.829 58.952 -0.123 RESID 325 (E): CB 28.983 28.983 29.722 -0.739 RESID 325 (E): H 8.029 8.029 7.739 0.290 RESID 326 (A): N 125.662 125.662 123.368 2.294 RESID 326 (A): HA 3.930 3.930 4.081 -0.151 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.061 0.776 RESID 327 (K): N 113.329 113.329 116.534 -3.205 RESID 327 (K): HA 3.880 3.880 4.108 -0.228 RESID 327 (K): CA 59.161 59.161 58.203 0.958 RESID 327 (K): CB 32.983 32.983 32.292 0.691 RESID 327 (K): H 8.036 8.036 7.916 0.120 RESID 328 (G): N 106.572 106.572 106.172 0.400 RESID 328 (G): CA 45.161 45.161 44.865 0.296 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.465 1.076 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.178 1.256 RESID 329 (F): CB 40.300 40.300 40.515 -0.215 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.382 3.267 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.509 0.533 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.147 1.752 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.069 1.288 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.064 1.132 RESID 332 (E): N 121.999 121.999 122.283 -0.284 RESID 332 (E): HA 4.402 4.402 4.446 -0.044 RESID 332 (E): CA 56.062 56.062 56.155 -0.093 RESID 332 (E): CB 30.160 30.160 30.100 0.060 RESID 332 (E): H 7.870 7.870 8.086 -0.216 RESID 333 (I): N 129.906 129.906 126.509 3.397 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.865 0.648 RESID 333 (I): CB 41.969 41.969 41.559 0.410 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.876 3.093 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.301 0.058 RESID 334 (T): CB 71.537 71.537 71.553 -0.016 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.836 1.142 RESID 335 (V): HA 4.851 4.851 4.849 0.002 RESID 335 (V): CA 60.856 60.856 60.249 0.607 RESID 335 (V): CB 33.449 33.449 32.977 0.472 RESID 335 (V): H 9.304 9.304 9.184 0.120 RESID 336 (T): N 123.085 123.085 124.755 -1.670 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.662 0.396 RESID 336 (T): H 8.966 8.966 8.813 0.153 RESID 337 (S): N 119.881 119.881 121.216 -1.335 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.539 0.700 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.817 1.832 RESID 338 (N): HA 4.368 4.368 4.393 -0.024 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.759 0.210 RESID 339 (G): CA 45.494 45.494 45.371 0.123 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.297 2.756 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.106 0.101 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.843 -0.431 RESID 341 (S): HA 5.791 5.791 5.738 0.053 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.261 0.038 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.284 -0.114 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.824 0.337 RESID 343 (S): N 114.489 114.489 116.504 -2.015 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.424 -1.221 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.455 -3.292 RESID 344 (A): HA 4.189 4.189 4.352 -0.163 RESID 344 (A): CA 52.658 52.658 54.034 -1.376 RESID 344 (A): CB 20.200 20.200 18.887 1.313 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 116.649 -8.030 RESID 345 (K): HA 4.311 4.311 4.502 -0.191 RESID 345 (K): CA 55.802 55.802 55.737 0.065 RESID 345 (K): CB 33.148 33.148 32.878 0.270 RESID 345 (K): H 7.687 7.687 7.782 -0.095 RESID 346 (S): N 114.697 114.697 116.142 -1.445 RESID 346 (S): HA 5.110 5.110 4.853 0.257 RESID 346 (S): CA 55.051 55.051 56.942 -1.891 RESID 346 (S): CB 64.795 64.795 64.605 0.190 RESID 346 (S): H 7.188 7.188 7.659 -0.471 RESID 347 (L): N 131.759 131.759 128.645 3.114 RESID 347 (L): HA 4.020 4.020 4.062 -0.042 RESID 347 (L): CA 55.832 55.832 57.551 -1.719 RESID 347 (L): CB 42.283 42.283 41.941 0.342 RESID 347 (L): H 8.980 8.980 8.786 0.194 RESID 348 (F): N 116.329 116.329 117.059 -0.730 RESID 348 (F): HA 4.104 4.104 4.127 -0.023 RESID 348 (F): CA 60.981 60.981 61.666 -0.685 RESID 348 (F): CB 39.005 39.005 38.387 0.618 RESID 348 (F): H 8.385 8.385 8.043 0.342 RESID 349 (K): N 117.450 117.450 118.824 -1.374 RESID 349 (K): HA 4.246 4.246 4.204 0.042 RESID 349 (K): CA 57.658 57.658 58.339 -0.681 RESID 349 (K): CB 31.969 31.969 31.983 -0.014 RESID 349 (K): H 7.833 7.833 7.902 -0.069 RESID 350 (L): N 125.234 125.234 120.671 4.563 RESID 350 (L): HA 3.736 3.736 4.032 -0.296 RESID 350 (L): CA 58.666 58.666 57.893 0.773 RESID 350 (L): CB 42.628 42.628 41.780 0.848 RESID 350 (L): H 8.670 8.670 8.040 0.630 RESID 351 (Q): N 112.289 112.289 116.766 -4.477 RESID 351 (Q): HA 4.099 4.099 4.110 -0.011 RESID 351 (Q): CA 58.238 58.238 57.963 0.275 RESID 351 (Q): CB 28.978 28.978 28.613 0.365 RESID 351 (Q): H 7.867 7.867 7.806 0.061 RESID 352 (T): N 110.209 110.209 109.450 0.759 RESID 352 (T): CA 63.555 63.555 62.878 0.677 RESID 352 (T): CB 70.209 70.209 69.526 0.683 RESID 352 (T): H 7.570 7.570 7.667 -0.097 RESID 353 (L): N 121.706 121.706 122.615 -0.909 RESID 353 (L): HA 4.220 4.220 4.490 -0.270 RESID 353 (L): CA 55.049 55.049 53.969 1.080 RESID 353 (L): CB 42.437 42.437 43.299 -0.862 RESID 353 (L): H 7.516 7.516 7.349 0.167 RESID 354 (G): N 108.885 108.885 108.455 0.430 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.437 0.055 RESID 355 (L): N 127.042 127.042 125.826 1.216 RESID 355 (L): HA 4.289 4.289 4.683 -0.394 RESID 355 (L): CA 53.624 53.624 53.098 0.526 RESID 355 (L): CB 41.233 41.233 40.955 0.279 RESID 355 (L): H 8.504 8.504 8.153 0.351 RESID 356 (T): N 110.927 110.927 111.587 -0.660 RESID 356 (T): HA 4.220 4.220 4.412 -0.192 RESID 356 (T): CA 60.623 60.623 60.001 0.622 RESID 356 (T): CB 70.600 70.600 70.101 0.499 RESID 356 (T): H 7.201 7.201 7.582 -0.381 RESID 357 (Q): N 123.061 123.061 122.457 0.604 RESID 357 (Q): HA 3.619 3.619 3.841 -0.222 RESID 357 (Q): CA 58.575 58.575 57.642 0.933 RESID 357 (Q): CB 27.945 27.945 28.955 -1.010 RESID 357 (Q): H 8.957 8.957 8.769 0.188 RESID 358 (G): N 116.728 116.728 115.750 0.978 RESID 358 (G): CA 44.650 44.650 45.014 -0.364 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.422 1.103 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.724 0.648 RESID 359 (T): CB 69.436 69.436 70.027 -0.591 RESID 359 (T): H 7.904 7.904 7.570 0.334 RESID 360 (V): N 128.880 128.880 127.228 1.652 RESID 360 (V): HA 4.441 4.441 4.536 -0.095 RESID 360 (V): CA 62.348 62.348 62.205 0.143 RESID 360 (V): CB 31.958 31.958 32.520 -0.562 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.509 1.269 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.762 -0.046 RESID 361 (V): CB 34.378 34.378 33.977 0.401 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.863 -0.396 RESID 362 (T): HA 4.816 4.816 4.767 0.049 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.084 0.013 RESID 362 (T): H 8.869 8.869 8.355 0.514 RESID 363 (I): N 129.932 129.932 129.126 0.806 RESID 363 (I): HA 4.801 4.801 4.916 -0.115 RESID 363 (I): CA 60.684 60.684 60.211 0.473 RESID 363 (I): CB 38.474 38.474 39.028 -0.554 RESID 363 (I): H 9.035 9.035 8.785 0.250 RESID 364 (S): N 121.847 121.847 122.836 -0.989 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.406 -0.446 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.381 1.378 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.494 -0.250 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.163 -1.559 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.115 -0.871 RESID 366 (E): CB 33.530 33.530 33.089 0.441 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.532 5.877 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.573 1.655 RESID 368 (E): N 119.517 119.517 120.289 -0.772 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.919 -0.883 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.747 -1.911 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.446 -1.481 RESID 369 (D): CB 39.826 39.826 39.391 0.435 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.291 -3.262 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.300 -1.261 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.035 2.357 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.431 -0.544 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.651 -2.069 RESID 372 (K): HA 3.842 3.842 4.308 -0.466 RESID 372 (K): CA 58.510 58.510 59.248 -0.738 RESID 372 (K): CB 32.332 32.332 32.106 0.226 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.524 0.037 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.903 0.553 RESID 373 (A): H 8.369 8.369 7.845 0.524 RESID 374 (V): N 116.556 116.556 117.795 -1.239 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.963 0.430 RESID 374 (V): CB 31.950 31.950 31.428 0.522 RESID 374 (V): H 7.247 7.247 7.520 -0.273 RESID 375 (E): N 117.148 117.148 120.037 -2.889 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.060 0.164 RESID 375 (E): CB 29.464 29.464 29.548 -0.084 RESID 375 (E): H 8.267 8.267 8.545 -0.278 RESID 376 (H): N 119.206 119.206 117.969 1.237 RESID 376 (H): HA 4.191 4.191 4.409 -0.218 RESID 376 (H): CA 60.046 60.046 59.029 1.017 RESID 376 (H): CB 32.449 32.449 30.275 2.174 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.645 -0.836 RESID 377 (L): HA 4.002 4.002 4.330 -0.328 RESID 377 (L): CA 57.547 57.547 57.548 -0.001 RESID 377 (L): CB 40.854 40.854 42.105 -1.251 RESID 377 (L): H 7.984 7.984 8.197 -0.213 RESID 378 (V): N 120.501 120.501 120.093 0.408 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.361 -0.414 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.479 0.467 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.574 -2.039 RESID 380 (L): HA 4.002 4.002 4.277 -0.275 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.371 -0.545 RESID 381 (M): N 116.889 116.889 117.962 -1.073 RESID 381 (M): HA 3.995 3.995 3.997 -0.002 RESID 381 (M): CA 58.773 58.773 58.960 -0.187 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.301 -0.311 RESID 382 (A): N 118.929 118.929 119.756 -0.827 RESID 382 (A): HA 4.282 4.282 4.231 0.051 RESID 382 (A): CA 53.670 53.670 53.874 -0.204 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.642 0.017 RESID 383 (E): N 117.106 117.106 117.973 -0.867 RESID 383 (E): HA 4.403 4.403 4.252 0.151 RESID 383 (E): CA 56.005 56.005 56.866 -0.861 RESID 383 (E): CB 30.784 30.784 30.313 0.471 RESID 383 (E): H 7.823 7.823 7.656 0.167 RESID 384 (L): N 122.297 122.297 122.034 0.263 RESID 384 (L): HA 4.239 4.239 4.132 0.107 RESID 384 (L): CA 56.000 56.000 55.388 0.612 RESID 384 (L): CB 43.082 43.082 41.599 1.483 RESID 384 (L): H 7.236 7.236 7.731 -0.495 N HA C CA CB H RESID 303 (Q): 0.873 0.645 ----- -0.070 -0.090 -0.081 RESID 304 (Q): 2.260 -0.167 ----- 0.994 1.055 -0.089 RESID 305 (E): 0.910 -0.028 ----- -0.107 0.271 -0.207 RESID 306 (V): -0.612 -0.001 ----- 0.281 -0.043 0.869 RESID 307 (T): 0.283 -0.004 ----- -0.492 -0.045 -0.013 RESID 308 (I): -0.198 -0.235 ----- 0.597 -0.563 -0.054 RESID 309 (T): 2.243 0.087 ----- 0.285 0.122 0.105 RESID 310 (A): 4.924 -0.008 ----- 0.365 -0.302 -0.190 RESID 311 (P): ----- -0.167 ----- -0.287 0.245 ----- RESID 312 (N): 1.727 0.020 ----- 0.684 -0.242 0.632 RESID 313 (G): -1.725 ----- ----- -0.418 ----- -0.242 RESID 314 (L): -1.499 0.162 ----- -0.040 0.046 0.439 RESID 315 (H): 1.829 0.332 ----- -1.031 -0.088 -0.812 RESID 316 (T): 1.805 ----- ----- ----- ----- -0.230 RESID 317 (R): -1.819 0.061 ----- 1.218 -0.943 -0.302 RESID 318 (P): ----- 0.166 ----- -0.076 0.456 ----- RESID 319 (A): 1.580 -0.290 ----- 0.693 -0.406 0.415 RESID 320 (A): -0.881 -0.009 ----- 0.253 -0.586 0.569 RESID 321 (Q): -0.198 -0.087 ----- 0.293 -0.435 -0.331 RESID 322 (F): 2.006 -0.302 ----- 0.479 0.312 0.082 RESID 323 (V): -0.596 0.284 ----- -0.724 0.631 0.297 RESID 324 (K): 0.515 -0.101 ----- 0.324 0.523 0.002 RESID 325 (E): -0.846 -0.093 ----- -0.123 -0.739 0.290 RESID 326 (A): 2.294 -0.151 ----- 0.292 0.408 0.776 RESID 327 (K): -3.205 -0.228 ----- 0.958 0.691 0.120 RESID 328 (G): 0.400 ----- ----- 0.296 ----- 0.088 RESID 329 (F): 1.076 -0.114 ----- 1.256 -0.215 -0.164 RESID 330 (T): 3.267 -0.149 ----- 0.533 0.184 1.986 RESID 331 (S): 1.752 0.169 ----- 1.288 1.593 1.132 RESID 332 (E): -0.284 -0.044 ----- -0.093 0.060 -0.216 RESID 333 (I): 3.397 0.083 ----- 0.648 0.410 0.597 RESID 334 (T): 3.093 -0.284 ----- 0.058 -0.016 0.835 RESID 335 (V): 1.142 0.002 ----- 0.607 0.472 0.120 RESID 336 (T): -1.670 0.235 ----- -0.574 0.396 0.153 RESID 337 (S): -1.335 -0.095 ----- 0.309 0.700 0.246 RESID 338 (N): 1.832 -0.024 ----- 0.269 -0.140 0.475 RESID 339 (G): 0.210 ----- ----- 0.123 ----- 0.007 RESID 340 (K): 2.756 -0.004 ----- -0.034 0.101 0.294 RESID 341 (S): -0.431 0.053 ----- 0.059 0.547 -0.077 RESID 342 (A): 0.038 -0.063 ----- -0.114 2.033 0.337 RESID 343 (S): -2.015 -0.004 ----- -1.221 0.096 -0.333 RESID 344 (A): -3.292 -0.163 ----- -1.376 1.313 -0.435 RESID 345 (K): -8.030 -0.191 ----- 0.065 0.270 -0.095 RESID 346 (S): -1.445 0.257 ----- -1.891 0.190 -0.471 RESID 347 (L): 3.114 -0.042 ----- -1.719 0.342 0.194 RESID 348 (F): -0.730 -0.023 ----- -0.685 0.618 0.342 RESID 349 (K): -1.374 0.042 ----- -0.681 -0.014 -0.069 RESID 350 (L): 4.563 -0.296 ----- 0.773 0.848 0.630 RESID 351 (Q): -4.477 -0.011 ----- 0.275 0.365 0.061 RESID 352 (T): 0.759 ----- ----- 0.677 0.683 -0.097 RESID 353 (L): -0.909 -0.270 ----- 1.080 -0.862 0.167 RESID 354 (G): 0.430 ----- ----- 1.887 ----- 0.055 RESID 355 (L): 1.216 -0.394 ----- 0.526 0.279 0.351 RESID 356 (T): -0.660 -0.192 ----- 0.622 0.499 -0.381 RESID 357 (Q): 0.604 -0.222 ----- 0.933 -1.010 0.188 RESID 358 (G): 0.978 ----- ----- -0.364 ----- -0.058 RESID 359 (T): 1.103 -0.315 ----- 0.648 -0.591 0.334 RESID 360 (V): 1.652 -0.095 ----- 0.143 -0.562 0.082 RESID 361 (V): 1.269 0.102 ----- -0.046 0.401 0.214 RESID 362 (T): -0.396 0.049 ----- -0.193 0.013 0.514 RESID 363 (I): 0.806 -0.115 ----- 0.473 -0.554 0.250 RESID 364 (S): -0.989 -0.036 ----- -0.746 -0.446 0.337 RESID 365 (A): 1.378 0.216 ----- -0.250 1.928 0.108 RESID 366 (E): -1.559 0.292 ----- -0.871 0.441 -0.060 RESID 367 (G): 5.877 ----- ----- -0.512 ----- 1.655 RESID 368 (E): -0.772 -0.108 ----- -0.032 -0.883 0.237 RESID 369 (D): -1.911 0.112 ----- -1.481 0.435 -0.540 RESID 370 (E): -3.262 -0.057 ----- -0.140 -1.261 -0.779 RESID 371 (Q): 2.357 -0.781 ----- 0.332 -0.544 -0.833 RESID 372 (K): -2.069 -0.466 ----- -0.738 0.226 -0.355 RESID 373 (A): 0.037 -0.532 ----- -0.750 0.553 0.524 RESID 374 (V): -1.239 -0.296 ----- 0.430 0.522 -0.273 RESID 375 (E): -2.889 -0.216 ----- 0.164 -0.084 -0.278 RESID 376 (H): 1.237 -0.218 ----- 1.017 2.174 -0.167 RESID 377 (L): -0.836 -0.328 ----- -0.001 -1.251 -0.213 RESID 378 (V): 0.408 -0.038 ----- -0.414 -0.180 0.467 RESID 379 (K): 0.741 -0.058 ----- -0.296 -0.392 -0.169 RESID 380 (L): -2.039 -0.275 ----- -0.712 0.025 -0.545 RESID 381 (M): -1.073 -0.002 ----- -0.187 1.272 -0.311 RESID 382 (A): -0.827 0.051 ----- -0.204 0.052 0.017 RESID 383 (E): -0.867 0.151 ----- -0.861 0.471 0.167 RESID 384 (L): 0.263 0.107 ----- 0.612 1.483 -0.495 DATA CS_STAT_INFO N RMS: 2.127 ppm Count: 80 Average Difference: -0.151 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 77 Average Difference: 0.062 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 82 Average Difference: -0.034 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 0.714 ppm Count: 76 Average Difference: -0.170 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 80 Average Difference: -0.097 +/- 0.475 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.386 0.866 RESID 303 (Q): HA 5.706 5.706 5.062 0.644 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.448 2.248 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.667 0.910 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.144 -0.110 RESID 305 (E): CB 32.232 32.232 31.961 0.271 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.817 -0.618 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.098 0.281 RESID 306 (V): CB 35.210 35.210 35.255 -0.045 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.154 0.277 RESID 307 (T): HA 4.824 4.824 4.829 -0.005 RESID 307 (T): CA 62.019 62.019 62.516 -0.496 RESID 307 (T): CB 69.679 69.679 69.724 -0.045 RESID 307 (T): H 8.306 8.306 8.321 -0.015 RESID 308 (I): N 127.284 127.284 127.481 -0.197 RESID 308 (I): HA 3.908 3.908 4.146 -0.238 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.951 -0.570 RESID 308 (I): H 8.772 8.772 8.827 -0.055 RESID 309 (T): N 121.688 121.688 119.466 2.222 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.249 0.277 RESID 309 (T): CB 69.465 69.465 69.333 0.132 RESID 309 (T): H 8.530 8.530 8.427 0.103 RESID 310 (A): N 131.267 131.267 126.326 4.941 RESID 310 (A): HA 4.475 4.475 4.503 -0.028 RESID 310 (A): CA 50.974 50.974 50.647 0.327 RESID 310 (A): CB 18.213 18.213 18.707 -0.494 RESID 310 (A): H 7.615 7.615 7.769 -0.154 RESID 311 (P): HA 4.130 4.130 4.375 -0.245 RESID 311 (P): CA 65.305 65.305 65.153 0.153 RESID 311 (P): CB 32.111 32.111 31.954 0.157 RESID 312 (N): N 115.324 115.324 113.325 1.999 RESID 312 (N): HA 4.829 4.829 4.719 0.110 RESID 312 (N): CA 52.752 52.752 52.211 0.541 RESID 312 (N): CB 38.738 38.738 38.165 0.573 RESID 312 (N): H 8.863 8.863 8.115 0.748 RESID 313 (G): N 107.372 107.372 109.745 -2.373 RESID 313 (G): CA 45.182 45.182 45.559 -0.377 RESID 313 (G): H 8.028 8.028 8.189 -0.161 RESID 314 (L): N 124.337 124.337 125.452 -1.115 RESID 314 (L): HA 4.453 4.453 4.485 -0.032 RESID 314 (L): CA 53.395 53.395 53.862 -0.467 RESID 314 (L): CB 40.823 40.823 41.565 -0.742 RESID 314 (L): H 8.270 8.270 7.981 0.289 RESID 315 (H): N 120.117 120.117 122.185 -2.068 RESID 315 (H): HA 4.744 4.744 4.733 0.011 RESID 315 (H): CA 54.680 54.680 55.310 -0.630 RESID 315 (H): CB 29.646 29.646 30.703 -1.057 RESID 315 (H): H 6.735 6.735 7.875 -1.140 RESID 316 (T): N 114.368 114.368 113.695 0.673 RESID 316 (T): H 8.220 8.220 8.570 -0.350 RESID 317 (R): N 118.975 118.975 121.785 -2.810 RESID 317 (R): HA 4.309 4.309 4.060 0.249 RESID 317 (R): CA 61.555 61.555 59.477 2.078 RESID 317 (R): CB 27.405 27.405 28.271 -0.866 RESID 317 (R): H 8.604 8.604 8.175 0.429 RESID 318 (P): HA 4.483 4.483 4.297 0.186 RESID 318 (P): CA 65.177 65.177 65.329 -0.152 RESID 318 (P): CB 31.262 31.262 31.092 0.170 RESID 319 (A): N 122.386 122.386 120.915 1.471 RESID 319 (A): HA 3.798 3.798 4.093 -0.295 RESID 319 (A): CA 55.718 55.718 55.010 0.708 RESID 319 (A): CB 17.611 17.611 18.049 -0.438 RESID 319 (A): H 8.404 8.404 8.383 0.021 RESID 320 (A): N 120.093 120.093 121.011 -0.918 RESID 320 (A): HA 4.010 4.010 4.017 -0.007 RESID 320 (A): CA 55.198 55.198 54.954 0.244 RESID 320 (A): CB 17.559 17.559 18.135 -0.576 RESID 320 (A): H 8.378 8.378 8.397 -0.019 RESID 321 (Q): N 119.279 119.279 119.451 -0.172 RESID 321 (Q): HA 3.962 3.962 4.044 -0.082 RESID 321 (Q): CA 59.094 59.094 58.790 0.304 RESID 321 (Q): CB 28.365 28.365 28.793 -0.428 RESID 321 (Q): H 7.534 7.534 7.792 -0.258 RESID 322 (F): N 122.582 122.582 120.512 2.070 RESID 322 (F): HA 3.879 3.879 4.185 -0.306 RESID 322 (F): CA 62.156 62.156 61.674 0.482 RESID 322 (F): CB 39.426 39.426 39.122 0.304 RESID 322 (F): H 8.497 8.497 8.407 0.090 RESID 323 (V): N 120.113 120.113 120.772 -0.659 RESID 323 (V): HA 4.131 4.131 3.836 0.295 RESID 323 (V): CA 65.234 65.234 66.290 -1.056 RESID 323 (V): CB 32.112 32.112 31.580 0.532 RESID 323 (V): H 8.447 8.447 8.154 0.293 RESID 324 (K): N 119.928 119.928 119.387 0.541 RESID 324 (K): HA 3.805 3.805 3.906 -0.101 RESID 324 (K): CA 60.199 60.199 59.878 0.321 RESID 324 (K): CB 32.690 32.690 32.195 0.495 RESID 324 (K): H 7.942 7.942 7.929 0.013 RESID 325 (E): N 118.058 118.058 118.824 -0.766 RESID 325 (E): HA 3.942 3.942 4.041 -0.099 RESID 325 (E): CA 58.829 58.829 58.973 -0.144 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.735 0.294 RESID 326 (A): N 125.662 125.662 123.379 2.283 RESID 326 (A): HA 3.930 3.930 4.083 -0.153 RESID 326 (A): CA 55.533 55.533 55.243 0.290 RESID 326 (A): CB 18.578 18.578 18.162 0.416 RESID 326 (A): H 8.837 8.837 8.065 0.772 RESID 327 (K): N 113.329 113.329 116.543 -3.214 RESID 327 (K): HA 3.880 3.880 4.110 -0.230 RESID 327 (K): CA 59.161 59.161 58.187 0.974 RESID 327 (K): CB 32.983 32.983 32.300 0.683 RESID 327 (K): H 8.036 8.036 7.913 0.123 RESID 328 (G): N 106.572 106.572 106.165 0.407 RESID 328 (G): CA 45.161 45.161 44.874 0.287 RESID 328 (G): H 7.541 7.541 7.451 0.090 RESID 329 (F): N 120.541 120.541 119.467 1.074 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.177 1.257 RESID 329 (F): CB 40.300 40.300 40.516 -0.215 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.380 3.269 RESID 330 (T): HA 4.125 4.125 4.275 -0.150 RESID 330 (T): CA 64.042 64.042 63.505 0.537 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.068 1.288 RESID 331 (S): CB 65.564 65.564 63.973 1.591 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.272 -0.273 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.150 -0.088 RESID 332 (E): CB 30.160 30.160 30.100 0.060 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.525 3.381 RESID 333 (I): HA 5.089 5.089 5.007 0.082 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.551 0.418 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.893 3.076 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.548 -0.011 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.844 1.134 RESID 335 (V): HA 4.851 4.851 4.852 -0.001 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.973 0.476 RESID 335 (V): H 9.304 9.304 9.183 0.121 RESID 336 (T): N 123.085 123.085 124.761 -1.676 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.662 0.396 RESID 336 (T): H 8.966 8.966 8.814 0.152 RESID 337 (S): N 119.881 119.881 121.217 -1.336 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.322 0.306 RESID 337 (S): CB 65.239 65.239 64.542 0.697 RESID 337 (S): H 9.168 9.168 8.924 0.244 RESID 338 (N): N 128.649 128.649 126.817 1.832 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.762 0.207 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.652 0.006 RESID 340 (K): N 124.053 124.053 121.293 2.760 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.109 0.098 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.832 -0.420 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.077 0.543 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.271 0.028 RESID 342 (A): HA 4.559 4.559 4.773 -0.214 RESID 342 (A): CA 51.170 51.170 51.187 -0.017 RESID 342 (A): CB 23.722 23.722 22.559 1.163 RESID 342 (A): H 9.161 9.161 8.889 0.272 RESID 343 (S): N 114.489 114.489 116.574 -2.085 RESID 343 (S): HA 4.789 4.789 4.782 0.007 RESID 343 (S): CA 57.203 57.203 57.606 -0.403 RESID 343 (S): CB 64.046 64.046 64.169 -0.123 RESID 343 (S): H 8.219 8.219 8.878 -0.659 RESID 344 (A): N 127.163 127.163 130.440 -3.277 RESID 344 (A): HA 4.189 4.189 4.356 -0.167 RESID 344 (A): CA 52.658 52.658 54.040 -1.382 RESID 344 (A): CB 20.200 20.200 18.888 1.312 RESID 344 (A): H 8.415 8.415 8.851 -0.436 RESID 345 (K): N 108.619 108.619 116.033 -7.414 RESID 345 (K): HA 4.311 4.311 4.519 -0.208 RESID 345 (K): CA 55.802 55.802 55.536 0.266 RESID 345 (K): CB 33.148 33.148 32.855 0.292 RESID 345 (K): H 7.687 7.687 7.850 -0.163 RESID 346 (S): N 114.697 114.697 115.140 -0.443 RESID 346 (S): HA 5.110 5.110 4.823 0.287 RESID 346 (S): CA 55.051 55.051 56.582 -1.531 RESID 346 (S): CB 64.795 64.795 64.177 0.618 RESID 346 (S): H 7.188 7.188 7.764 -0.576 RESID 347 (L): N 131.759 131.759 128.576 3.183 RESID 347 (L): HA 4.020 4.020 4.086 -0.066 RESID 347 (L): CA 55.832 55.832 57.517 -1.685 RESID 347 (L): CB 42.283 42.283 41.987 0.296 RESID 347 (L): H 8.980 8.980 8.824 0.156 RESID 348 (F): N 116.329 116.329 116.610 -0.281 RESID 348 (F): HA 4.104 4.104 4.200 -0.096 RESID 348 (F): CA 60.981 60.981 61.394 -0.413 RESID 348 (F): CB 39.005 39.005 38.416 0.589 RESID 348 (F): H 8.385 8.385 8.208 0.177 RESID 349 (K): N 117.450 117.450 118.611 -1.161 RESID 349 (K): HA 4.246 4.246 4.191 0.055 RESID 349 (K): CA 57.658 57.658 58.354 -0.696 RESID 349 (K): CB 31.969 31.969 31.936 0.033 RESID 349 (K): H 7.833 7.833 7.875 -0.042 RESID 350 (L): N 125.234 125.234 119.436 5.798 RESID 350 (L): HA 3.736 3.736 4.011 -0.275 RESID 350 (L): CA 58.666 58.666 58.125 0.541 RESID 350 (L): CB 42.628 42.628 41.822 0.806 RESID 350 (L): H 8.670 8.670 8.004 0.666 RESID 351 (Q): N 112.289 112.289 116.738 -4.449 RESID 351 (Q): HA 4.099 4.099 4.094 0.005 RESID 351 (Q): CA 58.238 58.238 57.876 0.362 RESID 351 (Q): CB 28.978 28.978 28.844 0.134 RESID 351 (Q): H 7.867 7.867 7.807 0.060 RESID 352 (T): N 110.209 110.209 110.205 0.004 RESID 352 (T): CA 63.555 63.555 62.729 0.826 RESID 352 (T): CB 70.209 70.209 69.276 0.933 RESID 352 (T): H 7.570 7.570 7.615 -0.045 RESID 353 (L): N 121.706 121.706 122.185 -0.479 RESID 353 (L): HA 4.220 4.220 4.489 -0.269 RESID 353 (L): CA 55.049 55.049 53.828 1.222 RESID 353 (L): CB 42.437 42.437 43.305 -0.868 RESID 353 (L): H 7.516 7.516 7.346 0.170 RESID 354 (G): N 108.885 108.885 108.467 0.418 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.779 1.263 RESID 355 (L): HA 4.289 4.289 4.691 -0.402 RESID 355 (L): CA 53.624 53.624 53.091 0.533 RESID 355 (L): CB 41.233 41.233 41.025 0.208 RESID 355 (L): H 8.504 8.504 8.151 0.353 RESID 356 (T): N 110.927 110.927 112.050 -1.123 RESID 356 (T): HA 4.220 4.220 4.411 -0.191 RESID 356 (T): CA 60.623 60.623 59.763 0.860 RESID 356 (T): CB 70.600 70.600 70.010 0.591 RESID 356 (T): H 7.201 7.201 7.585 -0.384 RESID 357 (Q): N 123.061 123.061 122.225 0.836 RESID 357 (Q): HA 3.619 3.619 3.841 -0.222 RESID 357 (Q): CA 58.575 58.575 57.617 0.958 RESID 357 (Q): CB 27.945 27.945 28.945 -1.000 RESID 357 (Q): H 8.957 8.957 8.775 0.182 RESID 358 (G): N 116.728 116.728 115.783 0.945 RESID 358 (G): CA 44.650 44.650 45.012 -0.362 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.429 1.096 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.727 0.645 RESID 359 (T): CB 69.436 69.436 70.026 -0.590 RESID 359 (T): H 7.904 7.904 7.570 0.334 RESID 360 (V): N 128.880 128.880 127.219 1.661 RESID 360 (V): HA 4.441 4.441 4.537 -0.096 RESID 360 (V): CA 62.348 62.348 62.205 0.143 RESID 360 (V): CB 31.958 31.958 32.526 -0.569 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.504 1.274 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.766 -0.050 RESID 361 (V): CB 34.378 34.378 33.977 0.400 RESID 361 (V): H 9.272 9.272 9.060 0.212 RESID 362 (T): N 118.467 118.467 118.861 -0.394 RESID 362 (T): HA 4.816 4.816 4.770 0.046 RESID 362 (T): CA 62.507 62.507 62.699 -0.192 RESID 362 (T): CB 70.097 70.097 70.092 0.005 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.114 0.818 RESID 363 (I): HA 4.801 4.801 4.921 -0.120 RESID 363 (I): CA 60.684 60.684 60.207 0.477 RESID 363 (I): CB 38.474 38.474 39.044 -0.570 RESID 363 (I): H 9.035 9.035 8.790 0.245 RESID 364 (S): N 121.847 121.847 122.834 -0.987 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.754 -0.749 RESID 364 (S): CB 65.960 65.960 66.401 -0.441 RESID 364 (S): H 9.103 9.103 8.767 0.336 RESID 365 (A): N 124.759 124.759 123.393 1.366 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.488 -0.244 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.147 -1.543 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.118 -0.874 RESID 366 (E): CB 33.530 33.530 33.086 0.444 RESID 366 (E): H 8.348 8.348 8.410 -0.062 RESID 367 (G): N 119.409 119.409 113.528 5.881 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.570 1.658 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.821 0.236 RESID 369 (D): N 114.836 114.836 116.738 -1.902 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.291 -3.262 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.932 -0.141 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.032 2.360 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.434 -0.547 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.651 -2.069 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.531 0.030 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.638 -0.752 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.796 -1.240 RESID 374 (V): HA 3.231 3.231 3.529 -0.298 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.037 -2.889 RESID 375 (E): HA 3.805 3.805 4.022 -0.217 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.550 -0.086 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.968 1.238 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.033 1.013 RESID 376 (H): CB 32.449 32.449 30.279 2.170 RESID 376 (H): H 8.224 8.224 8.394 -0.170 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.334 -0.332 RESID 377 (L): CA 57.547 57.547 57.551 -0.004 RESID 377 (L): CB 40.854 40.854 42.110 -1.256 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.102 0.399 RESID 378 (V): HA 3.557 3.557 3.598 -0.041 RESID 378 (V): CA 66.947 66.947 67.367 -0.420 RESID 378 (V): CB 31.578 31.578 31.761 -0.183 RESID 378 (V): H 8.946 8.946 8.483 0.463 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.737 -0.300 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.572 -2.037 RESID 380 (L): HA 4.002 4.002 4.282 -0.280 RESID 380 (L): CA 57.488 57.488 58.207 -0.719 RESID 380 (L): CB 42.194 42.194 42.175 0.019 RESID 380 (L): H 7.826 7.826 8.376 -0.550 RESID 381 (M): N 116.889 116.889 117.973 -1.084 RESID 381 (M): HA 3.995 3.995 4.013 -0.018 RESID 381 (M): CA 58.773 58.773 58.970 -0.197 RESID 381 (M): CB 33.840 33.840 32.577 1.263 RESID 381 (M): H 7.990 7.990 8.307 -0.317 RESID 382 (A): N 118.929 118.929 119.775 -0.846 RESID 382 (A): HA 4.282 4.282 4.234 0.048 RESID 382 (A): CA 53.670 53.670 53.883 -0.213 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.648 0.011 RESID 383 (E): N 117.106 117.106 117.975 -0.869 RESID 383 (E): HA 4.403 4.403 4.255 0.148 RESID 383 (E): CA 56.005 56.005 56.865 -0.860 RESID 383 (E): CB 30.784 30.784 30.310 0.474 RESID 383 (E): H 7.823 7.823 7.661 0.162 RESID 384 (L): N 122.297 122.297 122.343 -0.046 RESID 384 (L): HA 4.239 4.239 4.128 0.111 RESID 384 (L): CA 56.000 56.000 55.282 0.718 RESID 384 (L): CB 43.082 43.082 41.646 1.436 RESID 384 (L): H 7.236 7.236 7.784 -0.548 N HA C CA CB H RESID 303 (Q): 0.866 0.644 ----- -0.071 -0.090 -0.081 RESID 304 (Q): 2.248 -0.168 ----- 0.995 1.053 -0.092 RESID 305 (E): 0.910 -0.030 ----- -0.110 0.271 -0.208 RESID 306 (V): -0.618 -0.003 ----- 0.281 -0.045 0.868 RESID 307 (T): 0.277 -0.005 ----- -0.496 -0.045 -0.015 RESID 308 (I): -0.197 -0.238 ----- 0.599 -0.570 -0.055 RESID 309 (T): 2.222 0.091 ----- 0.277 0.132 0.103 RESID 310 (A): 4.941 -0.028 ----- 0.327 -0.494 -0.154 RESID 311 (P): ----- -0.245 ----- 0.153 0.157 ----- RESID 312 (N): 1.999 0.110 ----- 0.541 0.573 0.748 RESID 313 (G): -2.373 ----- ----- -0.377 ----- -0.161 RESID 314 (L): -1.115 -0.032 ----- -0.467 -0.742 0.289 RESID 315 (H): -2.068 0.011 ----- -0.630 -1.057 -1.140 RESID 316 (T): 0.673 ----- ----- ----- ----- -0.350 RESID 317 (R): -2.810 0.249 ----- 2.078 -0.866 0.429 RESID 318 (P): ----- 0.186 ----- -0.152 0.170 ----- RESID 319 (A): 1.471 -0.295 ----- 0.708 -0.438 0.021 RESID 320 (A): -0.918 -0.007 ----- 0.244 -0.576 -0.019 RESID 321 (Q): -0.172 -0.082 ----- 0.304 -0.428 -0.258 RESID 322 (F): 2.070 -0.306 ----- 0.482 0.304 0.090 RESID 323 (V): -0.659 0.295 ----- -1.056 0.532 0.293 RESID 324 (K): 0.541 -0.101 ----- 0.321 0.495 0.013 RESID 325 (E): -0.766 -0.099 ----- -0.144 -0.740 0.294 RESID 326 (A): 2.283 -0.153 ----- 0.290 0.416 0.772 RESID 327 (K): -3.214 -0.230 ----- 0.974 0.683 0.123 RESID 328 (G): 0.407 ----- ----- 0.287 ----- 0.090 RESID 329 (F): 1.074 -0.115 ----- 1.257 -0.215 -0.164 RESID 330 (T): 3.269 -0.150 ----- 0.537 0.183 1.987 RESID 331 (S): 1.755 0.168 ----- 1.288 1.591 1.133 RESID 332 (E): -0.273 -0.046 ----- -0.088 0.060 -0.217 RESID 333 (I): 3.381 0.082 ----- 0.646 0.418 0.596 RESID 334 (T): 3.076 -0.284 ----- 0.057 -0.011 0.834 RESID 335 (V): 1.134 -0.001 ----- 0.604 0.476 0.121 RESID 336 (T): -1.676 0.233 ----- -0.575 0.396 0.152 RESID 337 (S): -1.336 -0.096 ----- 0.306 0.697 0.244 RESID 338 (N): 1.832 -0.025 ----- 0.270 -0.140 0.475 RESID 339 (G): 0.207 ----- ----- 0.121 ----- 0.006 RESID 340 (K): 2.760 -0.005 ----- -0.033 0.098 0.293 RESID 341 (S): -0.420 0.051 ----- 0.060 0.543 -0.077 RESID 342 (A): 0.028 -0.214 ----- -0.017 1.163 0.272 RESID 343 (S): -2.085 0.007 ----- -0.403 -0.123 -0.659 RESID 344 (A): -3.277 -0.167 ----- -1.382 1.312 -0.436 RESID 345 (K): -7.414 -0.208 ----- 0.266 0.292 -0.163 RESID 346 (S): -0.443 0.287 ----- -1.531 0.618 -0.576 RESID 347 (L): 3.183 -0.066 ----- -1.685 0.296 0.156 RESID 348 (F): -0.281 -0.096 ----- -0.413 0.589 0.177 RESID 349 (K): -1.161 0.055 ----- -0.696 0.033 -0.042 RESID 350 (L): 5.798 -0.275 ----- 0.541 0.806 0.666 RESID 351 (Q): -4.449 0.005 ----- 0.362 0.134 0.060 RESID 352 (T): 0.004 ----- ----- 0.826 0.933 -0.045 RESID 353 (L): -0.479 -0.269 ----- 1.222 -0.868 0.170 RESID 354 (G): 0.418 ----- ----- 1.887 ----- 0.054 RESID 355 (L): 1.263 -0.402 ----- 0.533 0.208 0.353 RESID 356 (T): -1.123 -0.191 ----- 0.860 0.591 -0.384 RESID 357 (Q): 0.836 -0.222 ----- 0.958 -1.000 0.182 RESID 358 (G): 0.945 ----- ----- -0.362 ----- -0.054 RESID 359 (T): 1.096 -0.314 ----- 0.645 -0.590 0.334 RESID 360 (V): 1.661 -0.096 ----- 0.143 -0.569 0.083 RESID 361 (V): 1.274 0.101 ----- -0.050 0.400 0.212 RESID 362 (T): -0.394 0.046 ----- -0.192 0.005 0.513 RESID 363 (I): 0.818 -0.120 ----- 0.477 -0.570 0.245 RESID 364 (S): -0.987 -0.035 ----- -0.749 -0.441 0.336 RESID 365 (A): 1.366 0.215 ----- -0.244 1.927 0.107 RESID 366 (E): -1.543 0.292 ----- -0.874 0.444 -0.062 RESID 367 (G): 5.881 ----- ----- -0.511 ----- 1.658 RESID 368 (E): -0.773 -0.108 ----- -0.034 -0.882 0.236 RESID 369 (D): -1.902 0.112 ----- -1.483 0.432 -0.540 RESID 370 (E): -3.262 -0.057 ----- -0.141 -1.260 -0.780 RESID 371 (Q): 2.360 -0.782 ----- 0.332 -0.547 -0.834 RESID 372 (K): -2.069 -0.468 ----- -0.737 0.225 -0.355 RESID 373 (A): 0.030 -0.532 ----- -0.752 0.552 0.523 RESID 374 (V): -1.240 -0.298 ----- 0.428 0.519 -0.274 RESID 375 (E): -2.889 -0.217 ----- 0.162 -0.086 -0.279 RESID 376 (H): 1.238 -0.220 ----- 1.013 2.170 -0.170 RESID 377 (L): -0.843 -0.332 ----- -0.004 -1.256 -0.216 RESID 378 (V): 0.399 -0.041 ----- -0.420 -0.183 0.463 RESID 379 (K): 0.741 -0.060 ----- -0.300 -0.394 -0.171 RESID 380 (L): -2.037 -0.280 ----- -0.719 0.019 -0.550 RESID 381 (M): -1.084 -0.018 ----- -0.197 1.263 -0.317 RESID 382 (A): -0.846 0.048 ----- -0.213 0.051 0.011 RESID 383 (E): -0.869 0.148 ----- -0.860 0.474 0.162 RESID 384 (L): -0.046 0.111 ----- 0.718 1.436 -0.548 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 80 Average Difference: -0.108 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 77 Average Difference: 0.069 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.707 ppm Count: 82 Average Difference: -0.070 +/- 0.707 ppm DATA CS_STAT_INFO CB RMS: 0.707 ppm Count: 76 Average Difference: -0.139 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 80 Average Difference: -0.081 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 5.006 -0.243 RESID 302 (F): CA 57.438 57.438 57.320 0.118 RESID 302 (F): CB 42.911 42.911 43.115 -0.204 RESID 303 (Q): N 123.252 123.252 122.376 0.876 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.848 -0.072 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.447 2.249 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.690 0.996 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.663 0.914 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.144 -0.110 RESID 305 (E): CB 32.232 32.232 31.960 0.272 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.812 -0.613 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.100 0.279 RESID 306 (V): CB 35.210 35.210 35.254 -0.044 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.152 0.279 RESID 307 (T): HA 4.824 4.824 4.829 -0.005 RESID 307 (T): CA 62.019 62.019 62.512 -0.493 RESID 307 (T): CB 69.679 69.679 69.725 -0.046 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.485 -0.201 RESID 308 (I): HA 3.908 3.908 4.145 -0.237 RESID 308 (I): CA 62.003 62.003 61.404 0.598 RESID 308 (I): CB 37.381 37.381 37.948 -0.567 RESID 308 (I): H 8.772 8.772 8.828 -0.056 RESID 309 (T): N 121.688 121.688 119.450 2.238 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.245 0.281 RESID 309 (T): CB 69.465 69.465 69.342 0.123 RESID 309 (T): H 8.530 8.530 8.426 0.104 RESID 310 (A): N 131.267 131.267 126.345 4.922 RESID 310 (A): HA 4.475 4.475 4.482 -0.007 RESID 310 (A): CA 50.974 50.974 50.603 0.371 RESID 310 (A): CB 18.213 18.213 18.509 -0.296 RESID 310 (A): H 7.615 7.615 7.804 -0.190 RESID 311 (P): HA 4.130 4.130 4.148 -0.018 RESID 311 (P): CA 65.305 65.305 65.741 -0.436 RESID 311 (P): CB 32.111 32.111 31.918 0.193 RESID 312 (N): N 115.324 115.324 114.010 1.314 RESID 312 (N): HA 4.829 4.829 4.759 0.070 RESID 312 (N): CA 52.752 52.752 52.295 0.457 RESID 312 (N): CB 38.738 38.738 39.374 -0.636 RESID 312 (N): H 8.863 8.863 8.309 0.554 RESID 313 (G): N 107.372 107.372 109.040 -1.668 RESID 313 (G): CA 45.182 45.182 45.489 -0.307 RESID 313 (G): H 8.028 8.028 8.227 -0.199 RESID 314 (L): N 124.337 124.337 125.807 -1.470 RESID 314 (L): HA 4.453 4.453 4.296 0.157 RESID 314 (L): CA 53.395 53.395 53.665 -0.270 RESID 314 (L): CB 40.823 40.823 40.937 -0.114 RESID 314 (L): H 8.270 8.270 7.882 0.388 RESID 315 (H): N 120.117 120.117 119.782 0.335 RESID 315 (H): HA 4.744 4.744 4.537 0.207 RESID 315 (H): CA 54.680 54.680 55.287 -0.607 RESID 315 (H): CB 29.646 29.646 29.801 -0.155 RESID 315 (H): H 6.735 6.735 7.532 -0.797 RESID 316 (T): N 114.368 114.368 113.026 1.342 RESID 316 (T): H 8.220 8.220 8.536 -0.316 RESID 317 (R): N 118.975 118.975 121.546 -2.571 RESID 317 (R): HA 4.309 4.309 4.267 0.042 RESID 317 (R): CA 61.555 61.555 60.290 1.265 RESID 317 (R): CB 27.405 27.405 28.407 -1.002 RESID 317 (R): H 8.604 8.604 8.891 -0.287 RESID 318 (P): HA 4.483 4.483 4.324 0.159 RESID 318 (P): CA 65.177 65.177 65.237 -0.060 RESID 318 (P): CB 31.262 31.262 30.833 0.429 RESID 319 (A): N 122.386 122.386 120.817 1.569 RESID 319 (A): HA 3.798 3.798 4.098 -0.300 RESID 319 (A): CA 55.718 55.718 55.046 0.672 RESID 319 (A): CB 17.611 17.611 18.037 -0.426 RESID 319 (A): H 8.404 8.404 8.134 0.270 RESID 320 (A): N 120.093 120.093 120.995 -0.902 RESID 320 (A): HA 4.010 4.010 4.049 -0.039 RESID 320 (A): CA 55.198 55.198 54.963 0.235 RESID 320 (A): CB 17.559 17.559 18.169 -0.610 RESID 320 (A): H 8.378 8.378 7.824 0.554 RESID 321 (Q): N 119.279 119.279 119.492 -0.213 RESID 321 (Q): HA 3.962 3.962 4.058 -0.096 RESID 321 (Q): CA 59.094 59.094 58.808 0.286 RESID 321 (Q): CB 28.365 28.365 28.806 -0.441 RESID 321 (Q): H 7.534 7.534 7.882 -0.348 RESID 322 (F): N 122.582 122.582 120.577 2.005 RESID 322 (F): HA 3.879 3.879 4.188 -0.309 RESID 322 (F): CA 62.156 62.156 61.687 0.469 RESID 322 (F): CB 39.426 39.426 39.124 0.302 RESID 322 (F): H 8.497 8.497 8.424 0.073 RESID 323 (V): N 120.113 120.113 120.740 -0.627 RESID 323 (V): HA 4.131 4.131 3.860 0.271 RESID 323 (V): CA 65.234 65.234 66.031 -0.797 RESID 323 (V): CB 32.112 32.112 31.533 0.579 RESID 323 (V): H 8.447 8.447 8.165 0.282 RESID 324 (K): N 119.928 119.928 119.414 0.514 RESID 324 (K): HA 3.805 3.805 3.917 -0.112 RESID 324 (K): CA 60.199 60.199 59.884 0.315 RESID 324 (K): CB 32.690 32.690 32.178 0.512 RESID 324 (K): H 7.942 7.942 7.955 -0.013 RESID 325 (E): N 118.058 118.058 118.903 -0.845 RESID 325 (E): HA 3.942 3.942 4.041 -0.099 RESID 325 (E): CA 58.829 58.829 58.956 -0.127 RESID 325 (E): CB 28.983 28.983 29.727 -0.744 RESID 325 (E): H 8.029 8.029 7.745 0.284 RESID 326 (A): N 125.662 125.662 123.375 2.287 RESID 326 (A): HA 3.930 3.930 4.085 -0.155 RESID 326 (A): CA 55.533 55.533 55.246 0.287 RESID 326 (A): CB 18.578 18.578 18.178 0.400 RESID 326 (A): H 8.837 8.837 8.065 0.772 RESID 327 (K): N 113.329 113.329 116.525 -3.196 RESID 327 (K): HA 3.880 3.880 4.111 -0.231 RESID 327 (K): CA 59.161 59.161 58.200 0.961 RESID 327 (K): CB 32.983 32.983 32.294 0.689 RESID 327 (K): H 8.036 8.036 7.920 0.116 RESID 328 (G): N 106.572 106.572 106.188 0.384 RESID 328 (G): CA 45.161 45.161 44.867 0.293 RESID 328 (G): H 7.541 7.541 7.458 0.083 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.806 -0.116 RESID 329 (F): CA 57.434 57.434 56.178 1.256 RESID 329 (F): CB 40.300 40.300 40.520 -0.220 RESID 329 (F): H 7.375 7.375 7.540 -0.165 RESID 330 (T): N 119.649 119.649 116.384 3.265 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.507 0.535 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.149 1.750 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.071 1.285 RESID 331 (S): CB 65.564 65.564 63.970 1.594 RESID 331 (S): H 9.196 9.196 8.064 1.132 RESID 332 (E): N 121.999 121.999 122.275 -0.276 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.148 -0.086 RESID 332 (E): CB 30.160 30.160 30.103 0.057 RESID 332 (E): H 7.870 7.870 8.086 -0.216 RESID 333 (I): N 129.906 129.906 126.503 3.403 RESID 333 (I): HA 5.089 5.089 5.007 0.082 RESID 333 (I): CA 60.513 60.513 59.866 0.647 RESID 333 (I): CB 41.969 41.969 41.560 0.409 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.884 3.085 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.303 0.056 RESID 334 (T): CB 71.537 71.537 71.550 -0.013 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.853 1.125 RESID 335 (V): HA 4.851 4.851 4.850 0.001 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.971 0.478 RESID 335 (V): H 9.304 9.304 9.184 0.120 RESID 336 (T): N 123.085 123.085 124.757 -1.672 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.549 -0.576 RESID 336 (T): CB 71.058 71.058 70.659 0.399 RESID 336 (T): H 8.966 8.966 8.811 0.155 RESID 337 (S): N 119.881 119.881 121.221 -1.340 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.321 0.307 RESID 337 (S): CB 65.239 65.239 64.538 0.701 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.813 1.836 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.443 0.476 RESID 339 (G): N 103.969 103.969 103.764 0.205 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.289 2.764 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.109 0.098 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.832 -0.420 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.078 0.542 RESID 341 (S): H 8.505 8.505 8.581 -0.076 RESID 342 (A): N 124.299 124.299 124.274 0.025 RESID 342 (A): HA 4.559 4.559 4.771 -0.212 RESID 342 (A): CA 51.170 51.170 51.181 -0.011 RESID 342 (A): CB 23.722 23.722 22.559 1.163 RESID 342 (A): H 9.161 9.161 8.887 0.274 RESID 343 (S): N 114.489 114.489 116.571 -2.082 RESID 343 (S): HA 4.789 4.789 4.780 0.009 RESID 343 (S): CA 57.203 57.203 57.609 -0.406 RESID 343 (S): CB 64.046 64.046 64.157 -0.111 RESID 343 (S): H 8.219 8.219 8.879 -0.660 RESID 344 (A): N 127.163 127.163 130.451 -3.288 RESID 344 (A): HA 4.189 4.189 4.360 -0.171 RESID 344 (A): CA 52.658 52.658 54.042 -1.384 RESID 344 (A): CB 20.200 20.200 18.889 1.311 RESID 344 (A): H 8.415 8.415 8.853 -0.438 RESID 345 (K): N 108.619 108.619 115.518 -6.899 RESID 345 (K): HA 4.311 4.311 4.488 -0.177 RESID 345 (K): CA 55.802 55.802 55.625 0.177 RESID 345 (K): CB 33.148 33.148 32.825 0.323 RESID 345 (K): H 7.687 7.687 7.737 -0.050 RESID 346 (S): N 114.697 114.697 115.235 -0.538 RESID 346 (S): HA 5.110 5.110 4.786 0.324 RESID 346 (S): CA 55.051 55.051 56.905 -1.854 RESID 346 (S): CB 64.795 64.795 64.528 0.267 RESID 346 (S): H 7.188 7.188 7.657 -0.469 RESID 347 (L): N 131.759 131.759 128.615 3.144 RESID 347 (L): HA 4.020 4.020 4.134 -0.114 RESID 347 (L): CA 55.832 55.832 57.605 -1.774 RESID 347 (L): CB 42.283 42.283 42.106 0.177 RESID 347 (L): H 8.980 8.980 8.918 0.062 RESID 348 (F): N 116.329 116.329 116.560 -0.231 RESID 348 (F): HA 4.104 4.104 4.211 -0.107 RESID 348 (F): CA 60.981 60.981 61.429 -0.448 RESID 348 (F): CB 39.005 39.005 38.344 0.661 RESID 348 (F): H 8.385 8.385 8.491 -0.106 RESID 349 (K): N 117.450 117.450 118.813 -1.363 RESID 349 (K): HA 4.246 4.246 4.202 0.044 RESID 349 (K): CA 57.658 57.658 58.360 -0.702 RESID 349 (K): CB 31.969 31.969 31.984 -0.015 RESID 349 (K): H 7.833 7.833 7.912 -0.079 RESID 350 (L): N 125.234 125.234 120.314 4.920 RESID 350 (L): HA 3.736 3.736 4.034 -0.298 RESID 350 (L): CA 58.666 58.666 57.926 0.740 RESID 350 (L): CB 42.628 42.628 41.877 0.751 RESID 350 (L): H 8.670 8.670 8.040 0.630 RESID 351 (Q): N 112.289 112.289 116.996 -4.707 RESID 351 (Q): HA 4.099 4.099 4.083 0.016 RESID 351 (Q): CA 58.238 58.238 57.778 0.460 RESID 351 (Q): CB 28.978 28.978 28.845 0.133 RESID 351 (Q): H 7.867 7.867 7.748 0.119 RESID 352 (T): N 110.209 110.209 108.578 1.631 RESID 352 (T): CA 63.555 63.555 62.441 1.114 RESID 352 (T): CB 70.209 70.209 69.467 0.742 RESID 352 (T): H 7.570 7.570 7.573 -0.003 RESID 353 (L): N 121.706 121.706 122.692 -0.986 RESID 353 (L): HA 4.220 4.220 4.511 -0.291 RESID 353 (L): CA 55.049 55.049 53.881 1.168 RESID 353 (L): CB 42.437 42.437 43.386 -0.949 RESID 353 (L): H 7.516 7.516 7.293 0.223 RESID 354 (G): N 108.885 108.885 108.482 0.403 RESID 354 (G): CA 46.778 46.778 44.894 1.884 RESID 354 (G): H 8.492 8.492 8.434 0.058 RESID 355 (L): N 127.042 127.042 125.829 1.213 RESID 355 (L): HA 4.289 4.289 4.675 -0.386 RESID 355 (L): CA 53.624 53.624 53.075 0.549 RESID 355 (L): CB 41.233 41.233 41.179 0.054 RESID 355 (L): H 8.504 8.504 8.191 0.313 RESID 356 (T): N 110.927 110.927 112.645 -1.718 RESID 356 (T): HA 4.220 4.220 4.418 -0.198 RESID 356 (T): CA 60.623 60.623 59.958 0.665 RESID 356 (T): CB 70.600 70.600 70.138 0.462 RESID 356 (T): H 7.201 7.201 7.578 -0.377 RESID 357 (Q): N 123.061 123.061 121.838 1.223 RESID 357 (Q): HA 3.619 3.619 3.884 -0.265 RESID 357 (Q): CA 58.575 58.575 57.640 0.935 RESID 357 (Q): CB 27.945 27.945 28.943 -0.998 RESID 357 (Q): H 8.957 8.957 8.792 0.165 RESID 358 (G): N 116.728 116.728 115.750 0.978 RESID 358 (G): CA 44.650 44.650 45.015 -0.365 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.430 1.095 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.729 0.643 RESID 359 (T): CB 69.436 69.436 70.025 -0.589 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.231 1.649 RESID 360 (V): HA 4.441 4.441 4.536 -0.095 RESID 360 (V): CA 62.348 62.348 62.210 0.138 RESID 360 (V): CB 31.958 31.958 32.520 -0.562 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.506 1.272 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.762 -0.046 RESID 361 (V): CB 34.378 34.378 33.977 0.401 RESID 361 (V): H 9.272 9.272 9.059 0.213 RESID 362 (T): N 118.467 118.467 118.859 -0.392 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.699 -0.192 RESID 362 (T): CB 70.097 70.097 70.086 0.011 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.123 0.809 RESID 363 (I): HA 4.801 4.801 4.919 -0.118 RESID 363 (I): CA 60.684 60.684 60.211 0.473 RESID 363 (I): CB 38.474 38.474 39.032 -0.558 RESID 363 (I): H 9.035 9.035 8.785 0.250 RESID 364 (S): N 121.847 121.847 122.834 -0.987 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.750 -0.745 RESID 364 (S): CB 65.960 65.960 66.406 -0.446 RESID 364 (S): H 9.103 9.103 8.767 0.336 RESID 365 (A): N 124.759 124.759 123.375 1.384 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.493 -0.249 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.150 -1.546 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.117 -0.873 RESID 366 (E): CB 33.530 33.530 33.090 0.439 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.526 5.883 RESID 367 (G): CA 45.217 45.217 45.727 -0.510 RESID 367 (G): H 10.228 10.228 8.571 1.657 RESID 368 (E): N 119.517 119.517 120.287 -0.770 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.739 -1.903 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.288 -3.259 RESID 370 (E): HA 3.755 3.755 3.813 -0.058 RESID 370 (E): CA 59.791 59.791 59.930 -0.139 RESID 370 (E): CB 28.039 28.039 29.300 -1.261 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.036 2.356 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.465 0.330 RESID 371 (Q): CB 26.887 26.887 27.435 -0.548 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.648 -2.066 RESID 372 (K): HA 3.842 3.842 4.311 -0.469 RESID 372 (K): CA 58.510 58.510 59.245 -0.736 RESID 372 (K): CB 32.332 32.332 32.108 0.224 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.528 0.033 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.638 -0.752 RESID 373 (A): CB 18.456 18.456 17.906 0.550 RESID 373 (A): H 8.369 8.369 7.849 0.520 RESID 374 (V): N 116.556 116.556 117.800 -1.244 RESID 374 (V): HA 3.231 3.231 3.529 -0.298 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.043 -2.895 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.063 0.161 RESID 375 (E): CB 29.464 29.464 29.550 -0.086 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.962 1.244 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.029 1.017 RESID 376 (H): CB 32.449 32.449 30.279 2.170 RESID 376 (H): H 8.224 8.224 8.393 -0.169 RESID 377 (L): N 119.809 119.809 120.654 -0.845 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.551 -0.004 RESID 377 (L): CB 40.854 40.854 42.109 -1.255 RESID 377 (L): H 7.984 7.984 8.198 -0.214 RESID 378 (V): N 120.501 120.501 120.102 0.399 RESID 378 (V): HA 3.557 3.557 3.596 -0.039 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.736 -0.299 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.433 -0.170 RESID 380 (L): N 119.535 119.535 121.568 -2.033 RESID 380 (L): HA 4.002 4.002 4.279 -0.277 RESID 380 (L): CA 57.488 57.488 58.202 -0.714 RESID 380 (L): CB 42.194 42.194 42.171 0.023 RESID 380 (L): H 7.826 7.826 8.374 -0.548 RESID 381 (M): N 116.889 116.889 117.967 -1.078 RESID 381 (M): HA 3.995 3.995 4.000 -0.005 RESID 381 (M): CA 58.773 58.773 58.965 -0.192 RESID 381 (M): CB 33.840 33.840 32.571 1.269 RESID 381 (M): H 7.990 7.990 8.304 -0.314 RESID 382 (A): N 118.929 118.929 119.752 -0.823 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.876 -0.206 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.645 0.014 RESID 383 (E): N 117.106 117.106 117.975 -0.869 RESID 383 (E): HA 4.403 4.403 4.272 0.131 RESID 383 (E): CA 56.005 56.005 56.943 -0.938 RESID 383 (E): CB 30.784 30.784 30.313 0.471 RESID 383 (E): H 7.823 7.823 7.663 0.160 RESID 384 (L): N 122.297 122.297 121.924 0.373 RESID 384 (L): HA 4.239 4.239 4.141 0.098 RESID 384 (L): CA 56.000 56.000 55.369 0.631 RESID 384 (L): CB 43.082 43.082 41.660 1.422 RESID 384 (L): H 7.236 7.236 7.710 -0.474 N HA C CA CB H RESID 303 (Q): 0.876 0.645 ----- -0.072 -0.090 -0.081 RESID 304 (Q): 2.249 -0.168 ----- 0.996 1.054 -0.091 RESID 305 (E): 0.914 -0.029 ----- -0.110 0.272 -0.208 RESID 306 (V): -0.613 -0.002 ----- 0.279 -0.044 0.868 RESID 307 (T): 0.279 -0.005 ----- -0.493 -0.046 -0.014 RESID 308 (I): -0.201 -0.237 ----- 0.598 -0.567 -0.056 RESID 309 (T): 2.238 0.087 ----- 0.281 0.123 0.104 RESID 310 (A): 4.922 -0.007 ----- 0.371 -0.296 -0.190 RESID 311 (P): ----- -0.018 ----- -0.436 0.193 ----- RESID 312 (N): 1.314 0.070 ----- 0.457 -0.636 0.554 RESID 313 (G): -1.668 ----- ----- -0.307 ----- -0.199 RESID 314 (L): -1.470 0.157 ----- -0.270 -0.114 0.388 RESID 315 (H): 0.335 0.207 ----- -0.607 -0.155 -0.797 RESID 316 (T): 1.342 ----- ----- ----- ----- -0.316 RESID 317 (R): -2.571 0.042 ----- 1.265 -1.002 -0.287 RESID 318 (P): ----- 0.159 ----- -0.060 0.429 ----- RESID 319 (A): 1.569 -0.300 ----- 0.672 -0.426 0.270 RESID 320 (A): -0.902 -0.039 ----- 0.235 -0.610 0.554 RESID 321 (Q): -0.213 -0.096 ----- 0.286 -0.441 -0.348 RESID 322 (F): 2.005 -0.309 ----- 0.469 0.302 0.073 RESID 323 (V): -0.627 0.271 ----- -0.797 0.579 0.282 RESID 324 (K): 0.514 -0.112 ----- 0.315 0.512 -0.013 RESID 325 (E): -0.845 -0.099 ----- -0.127 -0.744 0.284 RESID 326 (A): 2.287 -0.155 ----- 0.287 0.400 0.772 RESID 327 (K): -3.196 -0.231 ----- 0.961 0.689 0.116 RESID 328 (G): 0.384 ----- ----- 0.293 ----- 0.083 RESID 329 (F): 1.073 -0.116 ----- 1.256 -0.220 -0.165 RESID 330 (T): 3.265 -0.148 ----- 0.535 0.184 1.986 RESID 331 (S): 1.750 0.169 ----- 1.285 1.594 1.132 RESID 332 (E): -0.276 -0.045 ----- -0.086 0.057 -0.216 RESID 333 (I): 3.403 0.082 ----- 0.647 0.409 0.596 RESID 334 (T): 3.085 -0.284 ----- 0.056 -0.013 0.834 RESID 335 (V): 1.125 0.001 ----- 0.604 0.478 0.120 RESID 336 (T): -1.672 0.235 ----- -0.576 0.399 0.155 RESID 337 (S): -1.340 -0.095 ----- 0.307 0.701 0.246 RESID 338 (N): 1.836 -0.025 ----- 0.272 -0.139 0.476 RESID 339 (G): 0.205 ----- ----- 0.121 ----- 0.007 RESID 340 (K): 2.764 -0.004 ----- -0.034 0.098 0.293 RESID 341 (S): -0.420 0.052 ----- 0.059 0.542 -0.076 RESID 342 (A): 0.025 -0.212 ----- -0.011 1.163 0.274 RESID 343 (S): -2.082 0.009 ----- -0.406 -0.111 -0.660 RESID 344 (A): -3.288 -0.171 ----- -1.384 1.311 -0.438 RESID 345 (K): -6.899 -0.177 ----- 0.177 0.323 -0.050 RESID 346 (S): -0.538 0.324 ----- -1.854 0.267 -0.469 RESID 347 (L): 3.144 -0.114 ----- -1.774 0.177 0.062 RESID 348 (F): -0.231 -0.107 ----- -0.448 0.661 -0.106 RESID 349 (K): -1.363 0.044 ----- -0.702 -0.015 -0.079 RESID 350 (L): 4.920 -0.298 ----- 0.740 0.751 0.630 RESID 351 (Q): -4.707 0.016 ----- 0.460 0.133 0.119 RESID 352 (T): 1.631 ----- ----- 1.114 0.742 -0.003 RESID 353 (L): -0.986 -0.291 ----- 1.168 -0.949 0.223 RESID 354 (G): 0.403 ----- ----- 1.884 ----- 0.058 RESID 355 (L): 1.213 -0.386 ----- 0.549 0.054 0.313 RESID 356 (T): -1.718 -0.198 ----- 0.665 0.462 -0.377 RESID 357 (Q): 1.223 -0.265 ----- 0.935 -0.998 0.165 RESID 358 (G): 0.978 ----- ----- -0.365 ----- -0.058 RESID 359 (T): 1.095 -0.314 ----- 0.643 -0.589 0.333 RESID 360 (V): 1.649 -0.095 ----- 0.138 -0.562 0.082 RESID 361 (V): 1.272 0.101 ----- -0.046 0.401 0.213 RESID 362 (T): -0.392 0.048 ----- -0.192 0.011 0.513 RESID 363 (I): 0.809 -0.118 ----- 0.473 -0.558 0.250 RESID 364 (S): -0.987 -0.037 ----- -0.745 -0.446 0.336 RESID 365 (A): 1.384 0.215 ----- -0.249 1.927 0.108 RESID 366 (E): -1.546 0.292 ----- -0.873 0.439 -0.061 RESID 367 (G): 5.883 ----- ----- -0.510 ----- 1.657 RESID 368 (E): -0.770 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.903 0.112 ----- -1.483 0.433 -0.540 RESID 370 (E): -3.259 -0.058 ----- -0.139 -1.261 -0.780 RESID 371 (Q): 2.356 -0.782 ----- 0.330 -0.548 -0.833 RESID 372 (K): -2.066 -0.469 ----- -0.736 0.224 -0.356 RESID 373 (A): 0.033 -0.533 ----- -0.752 0.550 0.520 RESID 374 (V): -1.244 -0.298 ----- 0.428 0.519 -0.274 RESID 375 (E): -2.895 -0.216 ----- 0.161 -0.086 -0.279 RESID 376 (H): 1.244 -0.220 ----- 1.017 2.170 -0.169 RESID 377 (L): -0.845 -0.331 ----- -0.004 -1.255 -0.214 RESID 378 (V): 0.399 -0.039 ----- -0.418 -0.181 0.466 RESID 379 (K): 0.741 -0.058 ----- -0.299 -0.392 -0.170 RESID 380 (L): -2.033 -0.277 ----- -0.714 0.023 -0.548 RESID 381 (M): -1.078 -0.005 ----- -0.192 1.269 -0.314 RESID 382 (A): -0.823 0.049 ----- -0.206 0.051 0.014 RESID 383 (E): -0.869 0.131 ----- -0.938 0.471 0.160 RESID 384 (L): 0.373 0.098 ----- 0.631 1.422 -0.474 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 80 Average Difference: -0.150 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 77 Average Difference: 0.068 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.691 ppm Count: 82 Average Difference: -0.062 +/- 0.692 ppm DATA CS_STAT_INFO CB RMS: 0.688 ppm Count: 76 Average Difference: -0.137 +/- 0.679 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 80 Average Difference: -0.083 +/- 0.476 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.905 -0.467 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.388 0.864 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.845 -0.069 RESID 303 (Q): CB 32.679 32.679 32.770 -0.091 RESID 303 (Q): H 7.661 7.661 7.743 -0.082 RESID 304 (Q): N 119.696 119.696 117.442 2.254 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.688 0.998 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.617 -0.090 RESID 305 (E): N 123.577 123.577 122.659 0.918 RESID 305 (E): HA 5.361 5.361 5.389 -0.028 RESID 305 (E): CA 55.034 55.034 55.141 -0.107 RESID 305 (E): CB 32.232 32.232 31.962 0.270 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.824 -0.625 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.095 0.284 RESID 306 (V): CB 35.210 35.210 35.254 -0.044 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.152 0.279 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.517 -0.498 RESID 307 (T): CB 69.679 69.679 69.721 -0.042 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.487 -0.203 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.948 -0.567 RESID 308 (I): H 8.772 8.772 8.826 -0.054 RESID 309 (T): N 121.688 121.688 119.438 2.250 RESID 309 (T): HA 4.486 4.486 4.400 0.086 RESID 309 (T): CA 61.526 61.526 61.231 0.295 RESID 309 (T): CB 69.465 69.465 69.344 0.121 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 126.288 4.979 RESID 310 (A): HA 4.475 4.475 4.528 -0.053 RESID 310 (A): CA 50.974 50.974 50.709 0.265 RESID 310 (A): CB 18.213 18.213 18.820 -0.607 RESID 310 (A): H 7.615 7.615 7.770 -0.155 RESID 311 (P): HA 4.130 4.130 4.302 -0.172 RESID 311 (P): CA 65.305 65.305 65.417 -0.112 RESID 311 (P): CB 32.111 32.111 31.989 0.122 RESID 312 (N): N 115.324 115.324 114.001 1.323 RESID 312 (N): HA 4.829 4.829 4.834 -0.005 RESID 312 (N): CA 52.752 52.752 51.984 0.768 RESID 312 (N): CB 38.738 38.738 38.806 -0.068 RESID 312 (N): H 8.863 8.863 8.287 0.576 RESID 313 (G): N 107.372 107.372 109.098 -1.726 RESID 313 (G): CA 45.182 45.182 45.591 -0.409 RESID 313 (G): H 8.028 8.028 8.260 -0.232 RESID 314 (L): N 124.337 124.337 125.822 -1.485 RESID 314 (L): HA 4.453 4.453 4.327 0.126 RESID 314 (L): CA 53.395 53.395 53.467 -0.072 RESID 314 (L): CB 40.823 40.823 40.877 -0.054 RESID 314 (L): H 8.270 8.270 7.847 0.423 RESID 315 (H): N 120.117 120.117 118.650 1.467 RESID 315 (H): HA 4.744 4.744 4.444 0.300 RESID 315 (H): CA 54.680 54.680 55.569 -0.889 RESID 315 (H): CB 29.646 29.646 29.805 -0.159 RESID 315 (H): H 6.735 6.735 7.566 -0.831 RESID 316 (T): N 114.368 114.368 112.384 1.984 RESID 316 (T): H 8.220 8.220 8.468 -0.248 RESID 317 (R): N 118.975 118.975 120.848 -1.873 RESID 317 (R): HA 4.309 4.309 4.241 0.068 RESID 317 (R): CA 61.555 61.555 60.354 1.201 RESID 317 (R): CB 27.405 27.405 28.350 -0.945 RESID 317 (R): H 8.604 8.604 8.907 -0.303 RESID 318 (P): HA 4.483 4.483 4.321 0.162 RESID 318 (P): CA 65.177 65.177 65.237 -0.060 RESID 318 (P): CB 31.262 31.262 30.830 0.432 RESID 319 (A): N 122.386 122.386 120.837 1.549 RESID 319 (A): HA 3.798 3.798 4.088 -0.290 RESID 319 (A): CA 55.718 55.718 55.025 0.693 RESID 319 (A): CB 17.611 17.611 18.022 -0.411 RESID 319 (A): H 8.404 8.404 8.093 0.311 RESID 320 (A): N 120.093 120.093 120.978 -0.885 RESID 320 (A): HA 4.010 4.010 4.020 -0.010 RESID 320 (A): CA 55.198 55.198 54.945 0.253 RESID 320 (A): CB 17.559 17.559 18.164 -0.605 RESID 320 (A): H 8.378 8.378 7.894 0.484 RESID 321 (Q): N 119.279 119.279 119.511 -0.232 RESID 321 (Q): HA 3.962 3.962 4.047 -0.085 RESID 321 (Q): CA 59.094 59.094 58.809 0.285 RESID 321 (Q): CB 28.365 28.365 28.784 -0.419 RESID 321 (Q): H 7.534 7.534 7.871 -0.337 RESID 322 (F): N 122.582 122.582 120.801 1.781 RESID 322 (F): HA 3.879 3.879 4.198 -0.319 RESID 322 (F): CA 62.156 62.156 61.535 0.621 RESID 322 (F): CB 39.426 39.426 39.223 0.203 RESID 322 (F): H 8.497 8.497 8.424 0.073 RESID 323 (V): N 120.113 120.113 120.212 -0.099 RESID 323 (V): HA 4.131 4.131 3.808 0.323 RESID 323 (V): CA 65.234 65.234 66.707 -1.473 RESID 323 (V): CB 32.112 32.112 31.392 0.720 RESID 323 (V): H 8.447 8.447 8.178 0.269 RESID 324 (K): N 119.928 119.928 119.476 0.452 RESID 324 (K): HA 3.805 3.805 3.924 -0.119 RESID 324 (K): CA 60.199 60.199 59.930 0.269 RESID 324 (K): CB 32.690 32.690 32.153 0.537 RESID 324 (K): H 7.942 7.942 7.973 -0.031 RESID 325 (E): N 118.058 118.058 118.902 -0.844 RESID 325 (E): HA 3.942 3.942 4.035 -0.093 RESID 325 (E): CA 58.829 58.829 58.950 -0.121 RESID 325 (E): CB 28.983 28.983 29.724 -0.741 RESID 325 (E): H 8.029 8.029 7.737 0.292 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.082 -0.152 RESID 326 (A): CA 55.533 55.533 55.240 0.293 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.060 0.777 RESID 327 (K): N 113.329 113.329 116.533 -3.204 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.200 0.960 RESID 327 (K): CB 32.983 32.983 32.291 0.692 RESID 327 (K): H 8.036 8.036 7.913 0.123 RESID 328 (G): N 106.572 106.572 106.170 0.402 RESID 328 (G): CA 45.161 45.161 44.861 0.300 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.470 1.071 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.174 1.260 RESID 329 (F): CB 40.300 40.300 40.517 -0.217 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.389 3.260 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.515 0.527 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.142 1.757 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.067 1.289 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.272 -0.273 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.153 -0.090 RESID 332 (E): CB 30.160 30.160 30.102 0.058 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.507 3.399 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.561 0.408 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.881 3.088 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.300 0.059 RESID 334 (T): CB 71.537 71.537 71.552 -0.015 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.841 1.137 RESID 335 (V): HA 4.851 4.851 4.849 0.002 RESID 335 (V): CA 60.856 60.856 60.250 0.606 RESID 335 (V): CB 33.449 33.449 32.972 0.477 RESID 335 (V): H 9.304 9.304 9.183 0.121 RESID 336 (T): N 123.085 123.085 124.760 -1.675 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.546 -0.573 RESID 336 (T): CB 71.058 71.058 70.656 0.402 RESID 336 (T): H 8.966 8.966 8.812 0.154 RESID 337 (S): N 119.881 119.881 121.217 -1.336 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.317 0.311 RESID 337 (S): CB 65.239 65.239 64.544 0.695 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.816 1.833 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.372 0.122 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.294 2.759 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.108 0.099 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.833 -0.421 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.076 0.544 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.253 0.046 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.288 -0.118 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.823 0.338 RESID 343 (S): N 114.489 114.489 116.504 -2.015 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.423 -1.220 RESID 343 (S): CB 64.046 64.046 63.952 0.094 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.445 -3.282 RESID 344 (A): HA 4.189 4.189 4.353 -0.164 RESID 344 (A): CA 52.658 52.658 54.027 -1.369 RESID 344 (A): CB 20.200 20.200 18.887 1.313 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 116.528 -7.909 RESID 345 (K): HA 4.311 4.311 4.491 -0.180 RESID 345 (K): CA 55.802 55.802 55.913 -0.111 RESID 345 (K): CB 33.148 33.148 32.914 0.234 RESID 345 (K): H 7.687 7.687 7.777 -0.090 RESID 346 (S): N 114.697 114.697 115.556 -0.859 RESID 346 (S): HA 5.110 5.110 4.847 0.263 RESID 346 (S): CA 55.051 55.051 56.162 -1.111 RESID 346 (S): CB 64.795 64.795 63.985 0.810 RESID 346 (S): H 7.188 7.188 7.622 -0.434 RESID 347 (L): N 131.759 131.759 130.857 0.902 RESID 347 (L): HA 4.020 4.020 4.121 -0.101 RESID 347 (L): CA 55.832 55.832 57.379 -1.547 RESID 347 (L): CB 42.283 42.283 41.704 0.579 RESID 347 (L): H 8.980 8.980 8.932 0.048 RESID 348 (F): N 116.329 116.329 116.638 -0.309 RESID 348 (F): HA 4.104 4.104 4.074 0.030 RESID 348 (F): CA 60.981 60.981 61.462 -0.481 RESID 348 (F): CB 39.005 39.005 38.287 0.718 RESID 348 (F): H 8.385 8.385 7.879 0.506 RESID 349 (K): N 117.450 117.450 118.816 -1.366 RESID 349 (K): HA 4.246 4.246 4.199 0.047 RESID 349 (K): CA 57.658 57.658 58.360 -0.702 RESID 349 (K): CB 31.969 31.969 32.334 -0.365 RESID 349 (K): H 7.833 7.833 7.615 0.218 RESID 350 (L): N 125.234 125.234 120.281 4.953 RESID 350 (L): HA 3.736 3.736 4.043 -0.307 RESID 350 (L): CA 58.666 58.666 57.840 0.826 RESID 350 (L): CB 42.628 42.628 41.827 0.801 RESID 350 (L): H 8.670 8.670 8.022 0.648 RESID 351 (Q): N 112.289 112.289 116.879 -4.590 RESID 351 (Q): HA 4.099 4.099 4.118 -0.019 RESID 351 (Q): CA 58.238 58.238 57.672 0.566 RESID 351 (Q): CB 28.978 28.978 28.385 0.593 RESID 351 (Q): H 7.867 7.867 7.827 0.040 RESID 352 (T): N 110.209 110.209 109.606 0.603 RESID 352 (T): CA 63.555 63.555 62.770 0.785 RESID 352 (T): CB 70.209 70.209 69.381 0.828 RESID 352 (T): H 7.570 7.570 7.683 -0.113 RESID 353 (L): N 121.706 121.706 122.644 -0.938 RESID 353 (L): HA 4.220 4.220 4.492 -0.272 RESID 353 (L): CA 55.049 55.049 53.967 1.083 RESID 353 (L): CB 42.437 42.437 43.298 -0.861 RESID 353 (L): H 7.516 7.516 7.346 0.170 RESID 354 (G): N 108.885 108.885 108.456 0.429 RESID 354 (G): CA 46.778 46.778 44.892 1.886 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.817 1.225 RESID 355 (L): HA 4.289 4.289 4.681 -0.392 RESID 355 (L): CA 53.624 53.624 53.033 0.591 RESID 355 (L): CB 41.233 41.233 40.676 0.557 RESID 355 (L): H 8.504 8.504 8.199 0.305 RESID 356 (T): N 110.927 110.927 111.159 -0.232 RESID 356 (T): HA 4.220 4.220 4.426 -0.206 RESID 356 (T): CA 60.623 60.623 60.394 0.230 RESID 356 (T): CB 70.600 70.600 69.979 0.621 RESID 356 (T): H 7.201 7.201 7.577 -0.376 RESID 357 (Q): N 123.061 123.061 122.044 1.017 RESID 357 (Q): HA 3.619 3.619 3.856 -0.237 RESID 357 (Q): CA 58.575 58.575 57.688 0.887 RESID 357 (Q): CB 27.945 27.945 28.953 -1.008 RESID 357 (Q): H 8.957 8.957 8.747 0.210 RESID 358 (G): N 116.728 116.728 115.701 1.027 RESID 358 (G): CA 44.650 44.650 45.010 -0.359 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.422 1.103 RESID 359 (T): HA 4.007 4.007 4.323 -0.316 RESID 359 (T): CA 64.372 64.372 63.721 0.651 RESID 359 (T): CB 69.436 69.436 70.029 -0.594 RESID 359 (T): H 7.904 7.904 7.570 0.334 RESID 360 (V): N 128.880 128.880 127.225 1.655 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.206 0.142 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.508 1.270 RESID 361 (V): HA 5.050 5.050 4.947 0.103 RESID 361 (V): CA 58.716 58.716 58.764 -0.048 RESID 361 (V): CB 34.378 34.378 33.974 0.404 RESID 361 (V): H 9.272 9.272 9.057 0.215 RESID 362 (T): N 118.467 118.467 118.858 -0.391 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.698 -0.191 RESID 362 (T): CB 70.097 70.097 70.090 0.007 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.114 0.818 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.207 0.477 RESID 363 (I): CB 38.474 38.474 39.040 -0.566 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.830 -0.983 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.404 -0.444 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.388 1.371 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.492 -0.248 RESID 365 (A): CB 25.272 25.272 23.343 1.929 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.158 -1.554 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.115 -0.871 RESID 366 (E): CB 33.530 33.530 33.093 0.437 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.532 5.877 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.574 1.654 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.919 -0.883 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.745 -1.909 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.447 -1.482 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.290 -3.261 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.929 -0.139 RESID 370 (E): CB 28.039 28.039 29.300 -1.261 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.034 2.358 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.525 0.036 RESID 373 (A): HA 1.911 1.911 2.442 -0.531 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.845 0.524 RESID 374 (V): N 116.556 116.556 117.793 -1.237 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.961 0.432 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.520 -0.273 RESID 375 (E): N 117.148 117.148 120.043 -2.895 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.966 1.240 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.028 1.018 RESID 376 (H): CB 32.449 32.449 30.278 2.171 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.656 -0.847 RESID 377 (L): HA 4.002 4.002 4.331 -0.329 RESID 377 (L): CA 57.547 57.547 57.550 -0.003 RESID 377 (L): CB 40.854 40.854 42.107 -1.253 RESID 377 (L): H 7.984 7.984 8.199 -0.215 RESID 378 (V): N 120.501 120.501 120.098 0.403 RESID 378 (V): HA 3.557 3.557 3.594 -0.037 RESID 378 (V): CA 66.947 66.947 67.364 -0.417 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.479 0.467 RESID 379 (K): N 121.449 121.449 120.707 0.742 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.571 -2.036 RESID 380 (L): HA 4.002 4.002 4.276 -0.274 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.370 -0.544 RESID 381 (M): N 116.889 116.889 117.965 -1.076 RESID 381 (M): HA 3.995 3.995 3.998 -0.003 RESID 381 (M): CA 58.773 58.773 58.963 -0.190 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.303 -0.313 RESID 382 (A): N 118.929 118.929 119.761 -0.832 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.946 0.053 RESID 382 (A): H 7.659 7.659 7.643 0.016 RESID 383 (E): N 117.106 117.106 117.981 -0.875 RESID 383 (E): HA 4.403 4.403 4.253 0.150 RESID 383 (E): CA 56.005 56.005 56.864 -0.859 RESID 383 (E): CB 30.784 30.784 30.303 0.481 RESID 383 (E): H 7.823 7.823 7.655 0.168 RESID 384 (L): N 122.297 122.297 123.592 -1.295 RESID 384 (L): HA 4.239 4.239 4.138 0.101 RESID 384 (L): CA 56.000 56.000 55.456 0.544 RESID 384 (L): CB 43.082 43.082 41.661 1.421 RESID 384 (L): H 7.236 7.236 7.725 -0.489 N HA C CA CB H RESID 303 (Q): 0.864 0.645 ----- -0.069 -0.091 -0.082 RESID 304 (Q): 2.254 -0.168 ----- 0.998 1.053 -0.090 RESID 305 (E): 0.918 -0.028 ----- -0.107 0.270 -0.207 RESID 306 (V): -0.625 -0.002 ----- 0.284 -0.044 0.869 RESID 307 (T): 0.279 -0.003 ----- -0.498 -0.042 -0.014 RESID 308 (I): -0.203 -0.236 ----- 0.599 -0.567 -0.054 RESID 309 (T): 2.250 0.086 ----- 0.295 0.121 0.107 RESID 310 (A): 4.979 -0.053 ----- 0.265 -0.607 -0.155 RESID 311 (P): ----- -0.172 ----- -0.112 0.122 ----- RESID 312 (N): 1.323 -0.005 ----- 0.768 -0.068 0.576 RESID 313 (G): -1.726 ----- ----- -0.409 ----- -0.232 RESID 314 (L): -1.485 0.126 ----- -0.072 -0.054 0.423 RESID 315 (H): 1.467 0.300 ----- -0.889 -0.159 -0.831 RESID 316 (T): 1.984 ----- ----- ----- ----- -0.248 RESID 317 (R): -1.873 0.068 ----- 1.201 -0.945 -0.303 RESID 318 (P): ----- 0.162 ----- -0.060 0.432 ----- RESID 319 (A): 1.549 -0.290 ----- 0.693 -0.411 0.311 RESID 320 (A): -0.885 -0.010 ----- 0.253 -0.605 0.484 RESID 321 (Q): -0.232 -0.085 ----- 0.285 -0.419 -0.337 RESID 322 (F): 1.781 -0.319 ----- 0.621 0.203 0.073 RESID 323 (V): -0.099 0.323 ----- -1.473 0.720 0.269 RESID 324 (K): 0.452 -0.119 ----- 0.269 0.537 -0.031 RESID 325 (E): -0.844 -0.093 ----- -0.121 -0.741 0.292 RESID 326 (A): 2.295 -0.152 ----- 0.293 0.408 0.777 RESID 327 (K): -3.204 -0.229 ----- 0.960 0.692 0.123 RESID 328 (G): 0.402 ----- ----- 0.300 ----- 0.088 RESID 329 (F): 1.071 -0.115 ----- 1.260 -0.217 -0.163 RESID 330 (T): 3.260 -0.148 ----- 0.527 0.183 1.987 RESID 331 (S): 1.757 0.168 ----- 1.289 1.592 1.133 RESID 332 (E): -0.273 -0.045 ----- -0.090 0.058 -0.217 RESID 333 (I): 3.399 0.083 ----- 0.646 0.408 0.596 RESID 334 (T): 3.088 -0.284 ----- 0.059 -0.015 0.835 RESID 335 (V): 1.137 0.002 ----- 0.606 0.477 0.121 RESID 336 (T): -1.675 0.234 ----- -0.573 0.402 0.154 RESID 337 (S): -1.336 -0.095 ----- 0.311 0.695 0.246 RESID 338 (N): 1.833 -0.025 ----- 0.270 -0.140 0.474 RESID 339 (G): 0.208 ----- ----- 0.122 ----- 0.007 RESID 340 (K): 2.759 -0.004 ----- -0.033 0.099 0.293 RESID 341 (S): -0.421 0.052 ----- 0.060 0.544 -0.077 RESID 342 (A): 0.046 -0.063 ----- -0.118 2.033 0.338 RESID 343 (S): -2.015 -0.004 ----- -1.220 0.094 -0.333 RESID 344 (A): -3.282 -0.164 ----- -1.369 1.313 -0.435 RESID 345 (K): -7.909 -0.180 ----- -0.111 0.234 -0.090 RESID 346 (S): -0.859 0.263 ----- -1.111 0.810 -0.434 RESID 347 (L): 0.902 -0.101 ----- -1.547 0.579 0.048 RESID 348 (F): -0.309 0.030 ----- -0.481 0.718 0.506 RESID 349 (K): -1.366 0.047 ----- -0.702 -0.365 0.218 RESID 350 (L): 4.953 -0.307 ----- 0.826 0.801 0.648 RESID 351 (Q): -4.590 -0.019 ----- 0.566 0.593 0.040 RESID 352 (T): 0.603 ----- ----- 0.785 0.828 -0.113 RESID 353 (L): -0.938 -0.272 ----- 1.083 -0.861 0.170 RESID 354 (G): 0.429 ----- ----- 1.886 ----- 0.054 RESID 355 (L): 1.225 -0.392 ----- 0.591 0.557 0.305 RESID 356 (T): -0.232 -0.206 ----- 0.230 0.621 -0.376 RESID 357 (Q): 1.017 -0.237 ----- 0.887 -1.008 0.210 RESID 358 (G): 1.027 ----- ----- -0.359 ----- -0.058 RESID 359 (T): 1.103 -0.316 ----- 0.651 -0.594 0.334 RESID 360 (V): 1.655 -0.094 ----- 0.142 -0.564 0.083 RESID 361 (V): 1.270 0.103 ----- -0.048 0.404 0.215 RESID 362 (T): -0.391 0.048 ----- -0.191 0.007 0.513 RESID 363 (I): 0.818 -0.117 ----- 0.477 -0.566 0.247 RESID 364 (S): -0.983 -0.035 ----- -0.747 -0.444 0.337 RESID 365 (A): 1.371 0.216 ----- -0.248 1.929 0.108 RESID 366 (E): -1.554 0.291 ----- -0.871 0.437 -0.061 RESID 367 (G): 5.877 ----- ----- -0.512 ----- 1.654 RESID 368 (E): -0.773 -0.108 ----- -0.033 -0.883 0.237 RESID 369 (D): -1.909 0.112 ----- -1.482 0.433 -0.539 RESID 370 (E): -3.261 -0.057 ----- -0.139 -1.261 -0.779 RESID 371 (Q): 2.358 -0.782 ----- 0.332 -0.546 -0.833 RESID 372 (K): -2.067 -0.467 ----- -0.737 0.225 -0.356 RESID 373 (A): 0.036 -0.531 ----- -0.751 0.552 0.524 RESID 374 (V): -1.237 -0.297 ----- 0.432 0.519 -0.273 RESID 375 (E): -2.895 -0.216 ----- 0.162 -0.085 -0.279 RESID 376 (H): 1.240 -0.219 ----- 1.018 2.171 -0.167 RESID 377 (L): -0.847 -0.329 ----- -0.003 -1.253 -0.215 RESID 378 (V): 0.403 -0.037 ----- -0.417 -0.180 0.467 RESID 379 (K): 0.742 -0.058 ----- -0.296 -0.392 -0.169 RESID 380 (L): -2.036 -0.274 ----- -0.712 0.025 -0.544 RESID 381 (M): -1.076 -0.003 ----- -0.190 1.272 -0.313 RESID 382 (A): -0.832 0.050 ----- -0.207 0.053 0.016 RESID 383 (E): -0.875 0.150 ----- -0.859 0.481 0.168 RESID 384 (L): -1.295 0.101 ----- 0.544 1.421 -0.489 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 80 Average Difference: -0.125 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.064 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.686 ppm Count: 82 Average Difference: -0.042 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 0.731 ppm Count: 76 Average Difference: -0.180 +/- 0.714 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 80 Average Difference: -0.097 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.381 0.871 RESID 303 (Q): HA 5.706 5.706 5.062 0.644 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.435 2.261 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.693 0.993 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.665 0.912 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.136 -0.103 RESID 305 (E): CB 32.232 32.232 31.966 0.266 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.807 -0.608 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.101 0.278 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.160 0.271 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.518 -0.499 RESID 307 (T): CB 69.679 69.679 69.721 -0.042 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.486 -0.202 RESID 308 (I): HA 3.908 3.908 4.145 -0.237 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.947 -0.566 RESID 308 (I): H 8.772 8.772 8.826 -0.054 RESID 309 (T): N 121.688 121.688 119.442 2.246 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.235 0.291 RESID 309 (T): CB 69.465 69.465 69.339 0.126 RESID 309 (T): H 8.530 8.530 8.422 0.108 RESID 310 (A): N 131.267 131.267 126.282 4.985 RESID 310 (A): HA 4.475 4.475 4.503 -0.028 RESID 310 (A): CA 50.974 50.974 50.687 0.287 RESID 310 (A): CB 18.213 18.213 18.766 -0.553 RESID 310 (A): H 7.615 7.615 7.760 -0.145 RESID 311 (P): HA 4.130 4.130 4.334 -0.204 RESID 311 (P): CA 65.305 65.305 65.351 -0.046 RESID 311 (P): CB 32.111 32.111 31.941 0.170 RESID 312 (N): N 115.324 115.324 114.353 0.971 RESID 312 (N): HA 4.829 4.829 4.808 0.021 RESID 312 (N): CA 52.752 52.752 52.114 0.638 RESID 312 (N): CB 38.738 38.738 38.247 0.491 RESID 312 (N): H 8.863 8.863 8.293 0.570 RESID 313 (G): N 107.372 107.372 108.958 -1.586 RESID 313 (G): CA 45.182 45.182 45.414 -0.232 RESID 313 (G): H 8.028 8.028 8.191 -0.163 RESID 314 (L): N 124.337 124.337 125.391 -1.054 RESID 314 (L): HA 4.453 4.453 4.354 0.099 RESID 314 (L): CA 53.395 53.395 54.036 -0.641 RESID 314 (L): CB 40.823 40.823 41.209 -0.385 RESID 314 (L): H 8.270 8.270 7.967 0.303 RESID 315 (H): N 120.117 120.117 122.377 -2.260 RESID 315 (H): HA 4.744 4.744 4.610 0.134 RESID 315 (H): CA 54.680 54.680 55.537 -0.857 RESID 315 (H): CB 29.646 29.646 30.760 -1.114 RESID 315 (H): H 6.735 6.735 7.859 -1.124 RESID 316 (T): N 114.368 114.368 113.211 1.157 RESID 316 (T): H 8.220 8.220 8.584 -0.364 RESID 317 (R): N 118.975 118.975 120.555 -1.580 RESID 317 (R): HA 4.309 4.309 4.237 0.072 RESID 317 (R): CA 61.555 61.555 60.696 0.859 RESID 317 (R): CB 27.405 27.405 28.021 -0.616 RESID 317 (R): H 8.604 8.604 8.587 0.017 RESID 318 (P): HA 4.483 4.483 4.305 0.178 RESID 318 (P): CA 65.177 65.177 65.246 -0.069 RESID 318 (P): CB 31.262 31.262 30.933 0.329 RESID 319 (A): N 122.386 122.386 120.797 1.589 RESID 319 (A): HA 3.798 3.798 4.082 -0.284 RESID 319 (A): CA 55.718 55.718 55.025 0.693 RESID 319 (A): CB 17.611 17.611 18.012 -0.401 RESID 319 (A): H 8.404 8.404 8.218 0.186 RESID 320 (A): N 120.093 120.093 120.968 -0.875 RESID 320 (A): HA 4.010 4.010 4.008 0.002 RESID 320 (A): CA 55.198 55.198 54.932 0.266 RESID 320 (A): CB 17.559 17.559 18.131 -0.572 RESID 320 (A): H 8.378 8.378 7.846 0.532 RESID 321 (Q): N 119.279 119.279 119.466 -0.187 RESID 321 (Q): HA 3.962 3.962 4.042 -0.080 RESID 321 (Q): CA 59.094 59.094 58.792 0.302 RESID 321 (Q): CB 28.365 28.365 28.789 -0.424 RESID 321 (Q): H 7.534 7.534 7.843 -0.309 RESID 322 (F): N 122.582 122.582 120.542 2.040 RESID 322 (F): HA 3.879 3.879 4.181 -0.302 RESID 322 (F): CA 62.156 62.156 61.676 0.480 RESID 322 (F): CB 39.426 39.426 39.117 0.309 RESID 322 (F): H 8.497 8.497 8.404 0.093 RESID 323 (V): N 120.113 120.113 120.711 -0.598 RESID 323 (V): HA 4.131 4.131 3.840 0.291 RESID 323 (V): CA 65.234 65.234 66.098 -0.864 RESID 323 (V): CB 32.112 32.112 31.524 0.588 RESID 323 (V): H 8.447 8.447 8.145 0.302 RESID 324 (K): N 119.928 119.928 119.384 0.544 RESID 324 (K): HA 3.805 3.805 3.903 -0.098 RESID 324 (K): CA 60.199 60.199 59.861 0.338 RESID 324 (K): CB 32.690 32.690 32.160 0.530 RESID 324 (K): H 7.942 7.942 7.934 0.008 RESID 325 (E): N 118.058 118.058 118.900 -0.842 RESID 325 (E): HA 3.942 3.942 4.036 -0.094 RESID 325 (E): CA 58.829 58.829 58.949 -0.120 RESID 325 (E): CB 28.983 28.983 29.724 -0.741 RESID 325 (E): H 8.029 8.029 7.736 0.293 RESID 326 (A): N 125.662 125.662 123.374 2.288 RESID 326 (A): HA 3.930 3.930 4.081 -0.151 RESID 326 (A): CA 55.533 55.533 55.240 0.293 RESID 326 (A): CB 18.578 18.578 18.159 0.419 RESID 326 (A): H 8.837 8.837 8.063 0.774 RESID 327 (K): N 113.329 113.329 116.549 -3.220 RESID 327 (K): HA 3.880 3.880 4.108 -0.228 RESID 327 (K): CA 59.161 59.161 58.189 0.972 RESID 327 (K): CB 32.983 32.983 32.298 0.685 RESID 327 (K): H 8.036 8.036 7.913 0.123 RESID 328 (G): N 106.572 106.572 106.161 0.411 RESID 328 (G): CA 45.161 45.161 44.875 0.286 RESID 328 (G): H 7.541 7.541 7.449 0.092 RESID 329 (F): N 120.541 120.541 119.471 1.070 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.177 1.257 RESID 329 (F): CB 40.300 40.300 40.514 -0.214 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.395 3.254 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.517 0.525 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.069 1.288 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.272 -0.273 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.149 -0.087 RESID 332 (E): CB 30.160 30.160 30.101 0.059 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.514 3.392 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.552 0.417 RESID 333 (I): H 9.133 9.133 8.538 0.595 RESID 334 (T): N 125.969 125.969 122.887 3.082 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.301 0.058 RESID 334 (T): CB 71.537 71.537 71.548 -0.011 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.846 1.132 RESID 335 (V): HA 4.851 4.851 4.849 0.002 RESID 335 (V): CA 60.856 60.856 60.253 0.603 RESID 335 (V): CB 33.449 33.449 32.971 0.478 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.759 -1.674 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.655 0.403 RESID 336 (T): H 8.966 8.966 8.812 0.154 RESID 337 (S): N 119.881 119.881 121.221 -1.340 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.318 0.310 RESID 337 (S): CB 65.239 65.239 64.539 0.700 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.372 0.122 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.289 2.764 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.110 0.097 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.840 -0.428 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.075 0.545 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.256 0.043 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.288 -0.118 RESID 342 (A): CB 23.722 23.722 21.690 2.032 RESID 342 (A): H 9.161 9.161 8.826 0.335 RESID 343 (S): N 114.489 114.489 116.506 -2.017 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.422 -1.219 RESID 343 (S): CB 64.046 64.046 63.950 0.095 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.458 -3.295 RESID 344 (A): HA 4.189 4.189 4.352 -0.163 RESID 344 (A): CA 52.658 52.658 54.035 -1.377 RESID 344 (A): CB 20.200 20.200 18.887 1.313 RESID 344 (A): H 8.415 8.415 8.848 -0.433 RESID 345 (K): N 108.619 108.619 116.098 -7.479 RESID 345 (K): HA 4.311 4.311 4.488 -0.177 RESID 345 (K): CA 55.802 55.802 55.935 -0.133 RESID 345 (K): CB 33.148 33.148 32.959 0.189 RESID 345 (K): H 7.687 7.687 7.762 -0.075 RESID 346 (S): N 114.697 114.697 116.307 -1.610 RESID 346 (S): HA 5.110 5.110 4.818 0.292 RESID 346 (S): CA 55.051 55.051 56.087 -1.036 RESID 346 (S): CB 64.795 64.795 63.592 1.203 RESID 346 (S): H 7.188 7.188 7.652 -0.464 RESID 347 (L): N 131.759 131.759 130.862 0.897 RESID 347 (L): HA 4.020 4.020 4.118 -0.098 RESID 347 (L): CA 55.832 55.832 57.382 -1.550 RESID 347 (L): CB 42.283 42.283 41.716 0.567 RESID 347 (L): H 8.980 8.980 8.926 0.054 RESID 348 (F): N 116.329 116.329 116.619 -0.290 RESID 348 (F): HA 4.104 4.104 4.071 0.033 RESID 348 (F): CA 60.981 60.981 61.452 -0.471 RESID 348 (F): CB 39.005 39.005 38.286 0.719 RESID 348 (F): H 8.385 8.385 7.882 0.503 RESID 349 (K): N 117.450 117.450 118.812 -1.362 RESID 349 (K): HA 4.246 4.246 4.198 0.048 RESID 349 (K): CA 57.658 57.658 58.363 -0.705 RESID 349 (K): CB 31.969 31.969 32.335 -0.366 RESID 349 (K): H 7.833 7.833 7.610 0.223 RESID 350 (L): N 125.234 125.234 120.296 4.938 RESID 350 (L): HA 3.736 3.736 4.043 -0.307 RESID 350 (L): CA 58.666 58.666 57.837 0.829 RESID 350 (L): CB 42.628 42.628 41.826 0.802 RESID 350 (L): H 8.670 8.670 8.020 0.650 RESID 351 (Q): N 112.289 112.289 117.198 -4.909 RESID 351 (Q): HA 4.099 4.099 4.134 -0.035 RESID 351 (Q): CA 58.238 58.238 57.432 0.805 RESID 351 (Q): CB 28.978 28.978 28.452 0.526 RESID 351 (Q): H 7.867 7.867 7.862 0.005 RESID 352 (T): N 110.209 110.209 109.471 0.738 RESID 352 (T): CA 63.555 63.555 62.785 0.770 RESID 352 (T): CB 70.209 70.209 69.250 0.959 RESID 352 (T): H 7.570 7.570 7.578 -0.008 RESID 353 (L): N 121.706 121.706 122.224 -0.518 RESID 353 (L): HA 4.220 4.220 4.497 -0.277 RESID 353 (L): CA 55.049 55.049 53.773 1.276 RESID 353 (L): CB 42.437 42.437 43.358 -0.920 RESID 353 (L): H 7.516 7.516 7.321 0.195 RESID 354 (G): N 108.885 108.885 108.451 0.434 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.739 1.303 RESID 355 (L): HA 4.289 4.289 4.694 -0.405 RESID 355 (L): CA 53.624 53.624 53.026 0.598 RESID 355 (L): CB 41.233 41.233 40.951 0.282 RESID 355 (L): H 8.504 8.504 8.168 0.336 RESID 356 (T): N 110.927 110.927 112.593 -1.666 RESID 356 (T): HA 4.220 4.220 4.413 -0.193 RESID 356 (T): CA 60.623 60.623 59.966 0.657 RESID 356 (T): CB 70.600 70.600 70.034 0.566 RESID 356 (T): H 7.201 7.201 7.574 -0.373 RESID 357 (Q): N 123.061 123.061 121.684 1.377 RESID 357 (Q): HA 3.619 3.619 3.871 -0.252 RESID 357 (Q): CA 58.575 58.575 57.639 0.936 RESID 357 (Q): CB 27.945 27.945 28.938 -0.993 RESID 357 (Q): H 8.957 8.957 8.781 0.176 RESID 358 (G): N 116.728 116.728 115.701 1.027 RESID 358 (G): CA 44.650 44.650 45.007 -0.357 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.429 1.096 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.724 0.648 RESID 359 (T): CB 69.436 69.436 70.026 -0.590 RESID 359 (T): H 7.904 7.904 7.568 0.336 RESID 360 (V): N 128.880 128.880 127.228 1.652 RESID 360 (V): HA 4.441 4.441 4.536 -0.095 RESID 360 (V): CA 62.348 62.348 62.209 0.139 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.500 1.278 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.761 -0.045 RESID 361 (V): CB 34.378 34.378 33.982 0.396 RESID 361 (V): H 9.272 9.272 9.060 0.212 RESID 362 (T): N 118.467 118.467 118.852 -0.385 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.091 0.006 RESID 362 (T): H 8.869 8.869 8.354 0.515 RESID 363 (I): N 129.932 129.932 129.119 0.813 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.032 -0.558 RESID 363 (I): H 9.035 9.035 8.786 0.249 RESID 364 (S): N 121.847 121.847 122.839 -0.992 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.404 -0.444 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.381 1.378 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.491 -0.247 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.152 -1.548 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.118 -0.875 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.527 5.882 RESID 367 (G): CA 45.217 45.217 45.728 -0.512 RESID 367 (G): H 10.228 10.228 8.571 1.657 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.821 0.236 RESID 369 (D): N 114.836 114.836 116.741 -1.905 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.392 0.434 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.292 -3.263 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.932 -0.141 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.035 2.357 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.434 -0.547 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.645 -2.063 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.529 0.032 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.638 -0.752 RESID 373 (A): CB 18.456 18.456 17.906 0.550 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.796 -1.240 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.961 0.432 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.042 -2.894 RESID 375 (E): HA 3.805 3.805 4.022 -0.217 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.971 1.235 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.032 1.014 RESID 376 (H): CB 32.449 32.449 30.278 2.171 RESID 376 (H): H 8.224 8.224 8.393 -0.170 RESID 377 (L): N 119.809 119.809 120.654 -0.845 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.551 -0.004 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.597 -0.040 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.760 -0.182 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.583 -2.048 RESID 380 (L): HA 4.002 4.002 4.281 -0.279 RESID 380 (L): CA 57.488 57.488 58.206 -0.718 RESID 380 (L): CB 42.194 42.194 42.173 0.021 RESID 380 (L): H 7.826 7.826 8.374 -0.548 RESID 381 (M): N 116.889 116.889 117.970 -1.081 RESID 381 (M): HA 3.995 3.995 4.008 -0.013 RESID 381 (M): CA 58.773 58.773 58.971 -0.198 RESID 381 (M): CB 33.840 33.840 32.575 1.265 RESID 381 (M): H 7.990 7.990 8.310 -0.320 RESID 382 (A): N 118.929 118.929 119.759 -0.830 RESID 382 (A): HA 4.282 4.282 4.234 0.048 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.949 0.050 RESID 382 (A): H 7.659 7.659 7.646 0.013 RESID 383 (E): N 117.106 117.106 117.981 -0.875 RESID 383 (E): HA 4.403 4.403 4.274 0.129 RESID 383 (E): CA 56.005 56.005 56.940 -0.935 RESID 383 (E): CB 30.784 30.784 30.302 0.482 RESID 383 (E): H 7.823 7.823 7.667 0.156 RESID 384 (L): N 122.297 122.297 121.707 0.590 RESID 384 (L): HA 4.239 4.239 4.190 0.049 RESID 384 (L): CA 56.000 56.000 55.166 0.834 RESID 384 (L): CB 43.082 43.082 41.662 1.420 RESID 384 (L): H 7.236 7.236 7.711 -0.475 N HA C CA CB H RESID 303 (Q): 0.871 0.644 ----- -0.070 -0.090 -0.081 RESID 304 (Q): 2.261 -0.168 ----- 0.993 1.053 -0.091 RESID 305 (E): 0.912 -0.030 ----- -0.103 0.266 -0.207 RESID 306 (V): -0.608 -0.002 ----- 0.278 -0.043 0.868 RESID 307 (T): 0.271 -0.003 ----- -0.499 -0.042 -0.014 RESID 308 (I): -0.202 -0.237 ----- 0.599 -0.566 -0.054 RESID 309 (T): 2.246 0.091 ----- 0.291 0.126 0.108 RESID 310 (A): 4.985 -0.028 ----- 0.287 -0.553 -0.145 RESID 311 (P): ----- -0.204 ----- -0.046 0.170 ----- RESID 312 (N): 0.971 0.021 ----- 0.638 0.491 0.570 RESID 313 (G): -1.586 ----- ----- -0.232 ----- -0.163 RESID 314 (L): -1.054 0.099 ----- -0.641 -0.385 0.303 RESID 315 (H): -2.260 0.134 ----- -0.857 -1.114 -1.124 RESID 316 (T): 1.157 ----- ----- ----- ----- -0.364 RESID 317 (R): -1.580 0.072 ----- 0.859 -0.616 0.017 RESID 318 (P): ----- 0.178 ----- -0.069 0.329 ----- RESID 319 (A): 1.589 -0.284 ----- 0.693 -0.401 0.186 RESID 320 (A): -0.875 0.002 ----- 0.266 -0.572 0.532 RESID 321 (Q): -0.187 -0.080 ----- 0.302 -0.424 -0.309 RESID 322 (F): 2.040 -0.302 ----- 0.480 0.309 0.093 RESID 323 (V): -0.598 0.291 ----- -0.864 0.588 0.302 RESID 324 (K): 0.544 -0.098 ----- 0.338 0.530 0.008 RESID 325 (E): -0.842 -0.094 ----- -0.120 -0.741 0.293 RESID 326 (A): 2.288 -0.151 ----- 0.293 0.419 0.774 RESID 327 (K): -3.220 -0.228 ----- 0.972 0.685 0.123 RESID 328 (G): 0.411 ----- ----- 0.286 ----- 0.092 RESID 329 (F): 1.070 -0.115 ----- 1.257 -0.214 -0.163 RESID 330 (T): 3.254 -0.148 ----- 0.525 0.184 1.986 RESID 331 (S): 1.755 0.169 ----- 1.288 1.593 1.133 RESID 332 (E): -0.273 -0.045 ----- -0.087 0.059 -0.217 RESID 333 (I): 3.392 0.084 ----- 0.646 0.417 0.595 RESID 334 (T): 3.082 -0.284 ----- 0.058 -0.011 0.835 RESID 335 (V): 1.132 0.002 ----- 0.603 0.478 0.119 RESID 336 (T): -1.674 0.234 ----- -0.575 0.403 0.154 RESID 337 (S): -1.340 -0.095 ----- 0.310 0.700 0.245 RESID 338 (N): 1.835 -0.025 ----- 0.270 -0.140 0.475 RESID 339 (G): 0.208 ----- ----- 0.122 ----- 0.007 RESID 340 (K): 2.764 -0.004 ----- -0.034 0.097 0.294 RESID 341 (S): -0.428 0.052 ----- 0.059 0.545 -0.077 RESID 342 (A): 0.043 -0.063 ----- -0.118 2.032 0.335 RESID 343 (S): -2.017 -0.004 ----- -1.219 0.095 -0.333 RESID 344 (A): -3.295 -0.163 ----- -1.377 1.313 -0.433 RESID 345 (K): -7.479 -0.177 ----- -0.133 0.189 -0.075 RESID 346 (S): -1.610 0.292 ----- -1.036 1.203 -0.464 RESID 347 (L): 0.897 -0.098 ----- -1.550 0.567 0.054 RESID 348 (F): -0.290 0.033 ----- -0.471 0.719 0.503 RESID 349 (K): -1.362 0.048 ----- -0.705 -0.366 0.223 RESID 350 (L): 4.938 -0.307 ----- 0.829 0.802 0.650 RESID 351 (Q): -4.909 -0.035 ----- 0.805 0.526 0.005 RESID 352 (T): 0.738 ----- ----- 0.770 0.959 -0.008 RESID 353 (L): -0.518 -0.277 ----- 1.276 -0.920 0.195 RESID 354 (G): 0.434 ----- ----- 1.887 ----- 0.054 RESID 355 (L): 1.303 -0.405 ----- 0.598 0.282 0.336 RESID 356 (T): -1.666 -0.193 ----- 0.657 0.566 -0.373 RESID 357 (Q): 1.377 -0.252 ----- 0.936 -0.993 0.176 RESID 358 (G): 1.027 ----- ----- -0.357 ----- -0.054 RESID 359 (T): 1.096 -0.315 ----- 0.648 -0.590 0.336 RESID 360 (V): 1.652 -0.095 ----- 0.139 -0.564 0.083 RESID 361 (V): 1.278 0.101 ----- -0.045 0.396 0.212 RESID 362 (T): -0.385 0.048 ----- -0.193 0.006 0.515 RESID 363 (I): 0.813 -0.117 ----- 0.475 -0.558 0.249 RESID 364 (S): -0.992 -0.036 ----- -0.746 -0.444 0.338 RESID 365 (A): 1.378 0.215 ----- -0.247 1.928 0.108 RESID 366 (E): -1.548 0.292 ----- -0.875 0.440 -0.060 RESID 367 (G): 5.882 ----- ----- -0.512 ----- 1.657 RESID 368 (E): -0.773 -0.108 ----- -0.034 -0.882 0.236 RESID 369 (D): -1.905 0.112 ----- -1.483 0.434 -0.540 RESID 370 (E): -3.263 -0.057 ----- -0.141 -1.260 -0.780 RESID 371 (Q): 2.357 -0.781 ----- 0.332 -0.547 -0.834 RESID 372 (K): -2.063 -0.468 ----- -0.735 0.225 -0.356 RESID 373 (A): 0.032 -0.532 ----- -0.752 0.550 0.523 RESID 374 (V): -1.240 -0.297 ----- 0.432 0.520 -0.274 RESID 375 (E): -2.894 -0.217 ----- 0.163 -0.085 -0.279 RESID 376 (H): 1.235 -0.220 ----- 1.014 2.171 -0.170 RESID 377 (L): -0.845 -0.331 ----- -0.004 -1.254 -0.216 RESID 378 (V): 0.404 -0.040 ----- -0.418 -0.182 0.466 RESID 379 (K): 0.740 -0.060 ----- -0.297 -0.394 -0.171 RESID 380 (L): -2.048 -0.279 ----- -0.718 0.021 -0.548 RESID 381 (M): -1.081 -0.013 ----- -0.198 1.265 -0.320 RESID 382 (A): -0.830 0.048 ----- -0.207 0.050 0.013 RESID 383 (E): -0.875 0.129 ----- -0.935 0.482 0.156 RESID 384 (L): 0.590 0.049 ----- 0.834 1.420 -0.475 DATA CS_STAT_INFO N RMS: 2.098 ppm Count: 80 Average Difference: -0.083 +/- 2.110 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 77 Average Difference: 0.066 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.682 ppm Count: 82 Average Difference: -0.053 +/- 0.684 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 76 Average Difference: -0.175 +/- 0.728 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 80 Average Difference: -0.097 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.905 -0.467 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.374 0.878 RESID 303 (Q): HA 5.706 5.706 5.062 0.644 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.436 2.260 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.694 0.992 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.672 0.905 RESID 305 (E): HA 5.361 5.361 5.389 -0.028 RESID 305 (E): CA 55.034 55.034 55.145 -0.111 RESID 305 (E): CB 32.232 32.232 31.959 0.273 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.824 -0.625 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.094 0.285 RESID 306 (V): CB 35.210 35.210 35.256 -0.046 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.150 0.281 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.516 -0.497 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.487 -0.203 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.405 0.598 RESID 308 (I): CB 37.381 37.381 37.945 -0.564 RESID 308 (I): H 8.772 8.772 8.824 -0.052 RESID 309 (T): N 121.688 121.688 119.433 2.255 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.227 0.299 RESID 309 (T): CB 69.465 69.465 69.341 0.124 RESID 309 (T): H 8.530 8.530 8.421 0.109 RESID 310 (A): N 131.267 131.267 126.321 4.946 RESID 310 (A): HA 4.475 4.475 4.456 0.019 RESID 310 (A): CA 50.974 50.974 50.574 0.400 RESID 310 (A): CB 18.213 18.213 18.459 -0.246 RESID 310 (A): H 7.615 7.615 7.792 -0.177 RESID 311 (P): HA 4.130 4.130 4.331 -0.201 RESID 311 (P): CA 65.305 65.305 65.420 -0.115 RESID 311 (P): CB 32.111 32.111 31.846 0.265 RESID 312 (N): N 115.324 115.324 113.010 2.314 RESID 312 (N): HA 4.829 4.829 4.733 0.096 RESID 312 (N): CA 52.752 52.752 51.876 0.876 RESID 312 (N): CB 38.738 38.738 37.427 1.311 RESID 312 (N): H 8.863 8.863 8.158 0.705 RESID 313 (G): N 107.372 107.372 109.430 -2.058 RESID 313 (G): CA 45.182 45.182 45.412 -0.230 RESID 313 (G): H 8.028 8.028 8.170 -0.142 RESID 314 (L): N 124.337 124.337 125.201 -0.864 RESID 314 (L): HA 4.453 4.453 4.329 0.124 RESID 314 (L): CA 53.395 53.395 54.351 -0.956 RESID 314 (L): CB 40.823 40.823 39.241 1.582 RESID 314 (L): H 8.270 8.270 8.119 0.151 RESID 315 (H): N 120.117 120.117 122.163 -2.046 RESID 315 (H): HA 4.744 4.744 4.645 0.099 RESID 315 (H): CA 54.680 54.680 55.427 -0.747 RESID 315 (H): CB 29.646 29.646 30.629 -0.983 RESID 315 (H): H 6.735 6.735 7.962 -1.227 RESID 316 (T): N 114.368 114.368 113.621 0.747 RESID 316 (T): H 8.220 8.220 8.697 -0.477 RESID 317 (R): N 118.975 118.975 121.038 -2.063 RESID 317 (R): HA 4.309 4.309 4.255 0.054 RESID 317 (R): CA 61.555 61.555 60.712 0.843 RESID 317 (R): CB 27.405 27.405 28.121 -0.716 RESID 317 (R): H 8.604 8.604 8.650 -0.046 RESID 318 (P): HA 4.483 4.483 4.314 0.169 RESID 318 (P): CA 65.177 65.177 65.230 -0.052 RESID 318 (P): CB 31.262 31.262 30.940 0.322 RESID 319 (A): N 122.386 122.386 120.755 1.631 RESID 319 (A): HA 3.798 3.798 4.084 -0.286 RESID 319 (A): CA 55.718 55.718 55.043 0.675 RESID 319 (A): CB 17.611 17.611 18.010 -0.399 RESID 319 (A): H 8.404 8.404 8.146 0.258 RESID 320 (A): N 120.093 120.093 120.916 -0.823 RESID 320 (A): HA 4.010 4.010 4.016 -0.006 RESID 320 (A): CA 55.198 55.198 54.925 0.273 RESID 320 (A): CB 17.559 17.559 18.153 -0.594 RESID 320 (A): H 8.378 8.378 7.710 0.668 RESID 321 (Q): N 119.279 119.279 119.500 -0.221 RESID 321 (Q): HA 3.962 3.962 4.044 -0.082 RESID 321 (Q): CA 59.094 59.094 58.800 0.294 RESID 321 (Q): CB 28.365 28.365 28.780 -0.415 RESID 321 (Q): H 7.534 7.534 7.840 -0.306 RESID 322 (F): N 122.582 122.582 120.537 2.045 RESID 322 (F): HA 3.879 3.879 4.184 -0.305 RESID 322 (F): CA 62.156 62.156 61.668 0.488 RESID 322 (F): CB 39.426 39.426 39.122 0.304 RESID 322 (F): H 8.497 8.497 8.409 0.088 RESID 323 (V): N 120.113 120.113 120.717 -0.604 RESID 323 (V): HA 4.131 4.131 3.851 0.280 RESID 323 (V): CA 65.234 65.234 65.951 -0.717 RESID 323 (V): CB 32.112 32.112 31.491 0.622 RESID 323 (V): H 8.447 8.447 8.149 0.298 RESID 324 (K): N 119.928 119.928 119.408 0.520 RESID 324 (K): HA 3.805 3.805 3.907 -0.102 RESID 324 (K): CA 60.199 60.199 59.877 0.322 RESID 324 (K): CB 32.690 32.690 32.166 0.524 RESID 324 (K): H 7.942 7.942 7.939 0.003 RESID 325 (E): N 118.058 118.058 118.892 -0.834 RESID 325 (E): HA 3.942 3.942 4.037 -0.095 RESID 325 (E): CA 58.829 58.829 58.949 -0.120 RESID 325 (E): CB 28.983 28.983 29.725 -0.742 RESID 325 (E): H 8.029 8.029 7.738 0.291 RESID 326 (A): N 125.662 125.662 123.374 2.288 RESID 326 (A): HA 3.930 3.930 4.083 -0.153 RESID 326 (A): CA 55.533 55.533 55.242 0.291 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.062 0.775 RESID 327 (K): N 113.329 113.329 116.532 -3.203 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.199 0.962 RESID 327 (K): CB 32.983 32.983 32.293 0.690 RESID 327 (K): H 8.036 8.036 7.915 0.121 RESID 328 (G): N 106.572 106.572 106.174 0.398 RESID 328 (G): CA 45.161 45.161 44.867 0.294 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.178 1.256 RESID 329 (F): CB 40.300 40.300 40.515 -0.215 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.385 3.264 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.511 0.531 RESID 330 (T): CB 69.142 69.142 68.960 0.182 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.147 1.752 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.069 1.287 RESID 331 (S): CB 65.564 65.564 63.970 1.594 RESID 331 (S): H 9.196 9.196 8.062 1.134 RESID 332 (E): N 121.999 121.999 122.275 -0.276 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.151 -0.089 RESID 332 (E): CB 30.160 30.160 30.101 0.059 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.518 3.388 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.551 0.418 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.896 3.073 RESID 334 (T): HA 4.911 4.911 5.193 -0.282 RESID 334 (T): CA 61.359 61.359 61.303 0.056 RESID 334 (T): CB 71.537 71.537 71.545 -0.008 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.859 1.119 RESID 335 (V): HA 4.851 4.851 4.850 0.001 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.966 0.483 RESID 335 (V): H 9.304 9.304 9.186 0.118 RESID 336 (T): N 123.085 123.085 124.763 -1.678 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.547 -0.575 RESID 336 (T): CB 71.058 71.058 70.658 0.400 RESID 336 (T): H 8.966 8.966 8.811 0.155 RESID 337 (S): N 119.881 119.881 121.219 -1.338 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.320 0.308 RESID 337 (S): CB 65.239 65.239 64.539 0.700 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.764 0.205 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.297 2.756 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.106 0.101 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.844 -0.432 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.281 0.018 RESID 342 (A): HA 4.559 4.559 4.769 -0.210 RESID 342 (A): CA 51.170 51.170 51.181 -0.011 RESID 342 (A): CB 23.722 23.722 22.557 1.165 RESID 342 (A): H 9.161 9.161 8.889 0.272 RESID 343 (S): N 114.489 114.489 116.580 -2.091 RESID 343 (S): HA 4.789 4.789 4.778 0.011 RESID 343 (S): CA 57.203 57.203 57.616 -0.413 RESID 343 (S): CB 64.046 64.046 64.153 -0.107 RESID 343 (S): H 8.219 8.219 8.880 -0.661 RESID 344 (A): N 127.163 127.163 130.453 -3.290 RESID 344 (A): HA 4.189 4.189 4.354 -0.165 RESID 344 (A): CA 52.658 52.658 54.040 -1.382 RESID 344 (A): CB 20.200 20.200 18.887 1.313 RESID 344 (A): H 8.415 8.415 8.850 -0.434 RESID 345 (K): N 108.619 108.619 116.413 -7.794 RESID 345 (K): HA 4.311 4.311 4.499 -0.188 RESID 345 (K): CA 55.802 55.802 55.419 0.383 RESID 345 (K): CB 33.148 33.148 32.689 0.459 RESID 345 (K): H 7.687 7.687 7.842 -0.155 RESID 346 (S): N 114.697 114.697 114.303 0.394 RESID 346 (S): HA 5.110 5.110 4.828 0.282 RESID 346 (S): CA 55.051 55.051 56.661 -1.610 RESID 346 (S): CB 64.795 64.795 64.504 0.291 RESID 346 (S): H 7.188 7.188 7.694 -0.506 RESID 347 (L): N 131.759 131.759 128.665 3.094 RESID 347 (L): HA 4.020 4.020 4.086 -0.066 RESID 347 (L): CA 55.832 55.832 57.502 -1.670 RESID 347 (L): CB 42.283 42.283 41.992 0.291 RESID 347 (L): H 8.980 8.980 8.839 0.141 RESID 348 (F): N 116.329 116.329 116.588 -0.259 RESID 348 (F): HA 4.104 4.104 4.201 -0.097 RESID 348 (F): CA 60.981 60.981 61.367 -0.386 RESID 348 (F): CB 39.005 39.005 38.417 0.588 RESID 348 (F): H 8.385 8.385 8.212 0.173 RESID 349 (K): N 117.450 117.450 118.775 -1.325 RESID 349 (K): HA 4.246 4.246 4.202 0.044 RESID 349 (K): CA 57.658 57.658 58.363 -0.705 RESID 349 (K): CB 31.969 31.969 31.977 -0.008 RESID 349 (K): H 7.833 7.833 7.903 -0.070 RESID 350 (L): N 125.234 125.234 120.302 4.932 RESID 350 (L): HA 3.736 3.736 4.030 -0.294 RESID 350 (L): CA 58.666 58.666 57.928 0.738 RESID 350 (L): CB 42.628 42.628 41.863 0.765 RESID 350 (L): H 8.670 8.670 8.028 0.642 RESID 351 (Q): N 112.289 112.289 116.567 -4.278 RESID 351 (Q): HA 4.099 4.099 4.085 0.014 RESID 351 (Q): CA 58.238 58.238 57.986 0.252 RESID 351 (Q): CB 28.978 28.978 28.837 0.141 RESID 351 (Q): H 7.867 7.867 7.778 0.089 RESID 352 (T): N 110.209 110.209 110.105 0.104 RESID 352 (T): CA 63.555 63.555 62.733 0.822 RESID 352 (T): CB 70.209 70.209 69.423 0.786 RESID 352 (T): H 7.570 7.570 7.659 -0.089 RESID 353 (L): N 121.706 121.706 122.497 -0.791 RESID 353 (L): HA 4.220 4.220 4.489 -0.269 RESID 353 (L): CA 55.049 55.049 53.944 1.105 RESID 353 (L): CB 42.437 42.437 43.262 -0.825 RESID 353 (L): H 7.516 7.516 7.356 0.160 RESID 354 (G): N 108.885 108.885 108.458 0.427 RESID 354 (G): CA 46.778 46.778 44.889 1.889 RESID 354 (G): H 8.492 8.492 8.439 0.053 RESID 355 (L): N 127.042 127.042 125.727 1.315 RESID 355 (L): HA 4.289 4.289 4.674 -0.385 RESID 355 (L): CA 53.624 53.624 53.075 0.549 RESID 355 (L): CB 41.233 41.233 40.855 0.378 RESID 355 (L): H 8.504 8.504 8.153 0.351 RESID 356 (T): N 110.927 110.927 111.641 -0.714 RESID 356 (T): HA 4.220 4.220 4.400 -0.180 RESID 356 (T): CA 60.623 60.623 60.165 0.458 RESID 356 (T): CB 70.600 70.600 70.325 0.275 RESID 356 (T): H 7.201 7.201 7.592 -0.391 RESID 357 (Q): N 123.061 123.061 122.675 0.386 RESID 357 (Q): HA 3.619 3.619 3.840 -0.221 RESID 357 (Q): CA 58.575 58.575 57.662 0.913 RESID 357 (Q): CB 27.945 27.945 28.957 -1.012 RESID 357 (Q): H 8.957 8.957 8.751 0.206 RESID 358 (G): N 116.728 116.728 115.738 0.990 RESID 358 (G): CA 44.650 44.650 45.013 -0.363 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.432 1.093 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.727 0.645 RESID 359 (T): CB 69.436 69.436 70.025 -0.589 RESID 359 (T): H 7.904 7.904 7.568 0.336 RESID 360 (V): N 128.880 128.880 127.226 1.654 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.206 0.142 RESID 360 (V): CB 31.958 31.958 32.523 -0.565 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.504 1.274 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.979 0.399 RESID 361 (V): H 9.272 9.272 9.061 0.211 RESID 362 (T): N 118.467 118.467 118.862 -0.395 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.698 -0.191 RESID 362 (T): CB 70.097 70.097 70.089 0.008 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.116 0.816 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.039 -0.565 RESID 363 (I): H 9.035 9.035 8.787 0.248 RESID 364 (S): N 121.847 121.847 122.831 -0.984 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.402 -0.442 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.379 1.380 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.494 -0.250 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.162 -1.558 RESID 366 (E): HA 5.331 5.331 5.038 0.293 RESID 366 (E): CA 54.244 54.244 55.120 -0.876 RESID 366 (E): CB 33.530 33.530 33.086 0.444 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.525 5.884 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.738 -1.902 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.450 -1.485 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.289 -3.260 RESID 370 (E): HA 3.755 3.755 3.813 -0.058 RESID 370 (E): CA 59.791 59.791 59.929 -0.138 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.038 2.354 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.465 0.330 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.646 -2.064 RESID 372 (K): HA 3.842 3.842 4.311 -0.469 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.908 -0.357 RESID 373 (A): N 121.561 121.561 121.531 0.030 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.844 0.525 RESID 374 (V): N 116.556 116.556 117.799 -1.243 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.966 0.427 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.522 -0.275 RESID 375 (E): N 117.148 117.148 120.037 -2.889 RESID 375 (E): HA 3.805 3.805 4.022 -0.217 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.550 -0.086 RESID 375 (E): H 8.267 8.267 8.545 -0.278 RESID 376 (H): N 119.206 119.206 117.970 1.236 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.029 1.017 RESID 376 (H): CB 32.449 32.449 30.276 2.173 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.554 -0.007 RESID 377 (L): CB 40.854 40.854 42.109 -1.255 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.597 -0.040 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.481 0.465 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.579 -2.044 RESID 380 (L): HA 4.002 4.002 4.281 -0.279 RESID 380 (L): CA 57.488 57.488 58.205 -0.717 RESID 380 (L): CB 42.194 42.194 42.173 0.021 RESID 380 (L): H 7.826 7.826 8.375 -0.549 RESID 381 (M): N 116.889 116.889 117.974 -1.085 RESID 381 (M): HA 3.995 3.995 4.008 -0.013 RESID 381 (M): CA 58.773 58.773 58.972 -0.199 RESID 381 (M): CB 33.840 33.840 32.574 1.266 RESID 381 (M): H 7.990 7.990 8.307 -0.317 RESID 382 (A): N 118.929 118.929 119.759 -0.830 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.880 -0.210 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.646 0.013 RESID 383 (E): N 117.106 117.106 117.720 -0.614 RESID 383 (E): HA 4.403 4.403 4.273 0.130 RESID 383 (E): CA 56.005 56.005 57.222 -1.217 RESID 383 (E): CB 30.784 30.784 30.336 0.448 RESID 383 (E): H 7.823 7.823 7.671 0.152 RESID 384 (L): N 122.297 122.297 123.541 -1.244 RESID 384 (L): HA 4.239 4.239 4.137 0.102 RESID 384 (L): CA 56.000 56.000 55.298 0.702 RESID 384 (L): CB 43.082 43.082 41.769 1.313 RESID 384 (L): H 7.236 7.236 7.682 -0.446 N HA C CA CB H RESID 303 (Q): 0.878 0.644 ----- -0.071 -0.090 -0.081 RESID 304 (Q): 2.260 -0.167 ----- 0.992 1.054 -0.092 RESID 305 (E): 0.905 -0.028 ----- -0.111 0.273 -0.208 RESID 306 (V): -0.625 -0.003 ----- 0.285 -0.046 0.869 RESID 307 (T): 0.281 -0.003 ----- -0.497 -0.043 -0.014 RESID 308 (I): -0.203 -0.236 ----- 0.598 -0.564 -0.052 RESID 309 (T): 2.255 0.091 ----- 0.299 0.124 0.109 RESID 310 (A): 4.946 0.019 ----- 0.400 -0.246 -0.177 RESID 311 (P): ----- -0.201 ----- -0.115 0.265 ----- RESID 312 (N): 2.314 0.096 ----- 0.876 1.311 0.705 RESID 313 (G): -2.058 ----- ----- -0.230 ----- -0.142 RESID 314 (L): -0.864 0.124 ----- -0.956 1.582 0.151 RESID 315 (H): -2.046 0.099 ----- -0.747 -0.983 -1.227 RESID 316 (T): 0.747 ----- ----- ----- ----- -0.477 RESID 317 (R): -2.063 0.054 ----- 0.843 -0.716 -0.046 RESID 318 (P): ----- 0.169 ----- -0.052 0.322 ----- RESID 319 (A): 1.631 -0.286 ----- 0.675 -0.399 0.258 RESID 320 (A): -0.823 -0.006 ----- 0.273 -0.594 0.668 RESID 321 (Q): -0.221 -0.082 ----- 0.294 -0.415 -0.306 RESID 322 (F): 2.045 -0.305 ----- 0.488 0.304 0.088 RESID 323 (V): -0.604 0.280 ----- -0.717 0.622 0.298 RESID 324 (K): 0.520 -0.102 ----- 0.322 0.524 0.003 RESID 325 (E): -0.834 -0.095 ----- -0.120 -0.742 0.291 RESID 326 (A): 2.288 -0.153 ----- 0.291 0.408 0.775 RESID 327 (K): -3.203 -0.229 ----- 0.962 0.690 0.121 RESID 328 (G): 0.398 ----- ----- 0.294 ----- 0.088 RESID 329 (F): 1.073 -0.115 ----- 1.256 -0.215 -0.164 RESID 330 (T): 3.264 -0.149 ----- 0.531 0.182 1.987 RESID 331 (S): 1.752 0.169 ----- 1.287 1.594 1.134 RESID 332 (E): -0.276 -0.045 ----- -0.089 0.059 -0.217 RESID 333 (I): 3.388 0.084 ----- 0.646 0.418 0.596 RESID 334 (T): 3.073 -0.282 ----- 0.056 -0.008 0.835 RESID 335 (V): 1.119 0.001 ----- 0.604 0.483 0.118 RESID 336 (T): -1.678 0.234 ----- -0.575 0.400 0.155 RESID 337 (S): -1.338 -0.096 ----- 0.308 0.700 0.246 RESID 338 (N): 1.835 -0.025 ----- 0.272 -0.139 0.475 RESID 339 (G): 0.205 ----- ----- 0.121 ----- 0.007 RESID 340 (K): 2.756 -0.004 ----- -0.034 0.101 0.294 RESID 341 (S): -0.432 0.052 ----- 0.059 0.547 -0.077 RESID 342 (A): 0.018 -0.210 ----- -0.011 1.165 0.272 RESID 343 (S): -2.091 0.011 ----- -0.413 -0.107 -0.661 RESID 344 (A): -3.290 -0.165 ----- -1.382 1.313 -0.434 RESID 345 (K): -7.794 -0.188 ----- 0.383 0.459 -0.155 RESID 346 (S): 0.394 0.282 ----- -1.610 0.291 -0.506 RESID 347 (L): 3.094 -0.066 ----- -1.670 0.291 0.141 RESID 348 (F): -0.259 -0.097 ----- -0.386 0.588 0.173 RESID 349 (K): -1.325 0.044 ----- -0.705 -0.008 -0.070 RESID 350 (L): 4.932 -0.294 ----- 0.738 0.765 0.642 RESID 351 (Q): -4.278 0.014 ----- 0.252 0.141 0.089 RESID 352 (T): 0.104 ----- ----- 0.822 0.786 -0.089 RESID 353 (L): -0.791 -0.269 ----- 1.105 -0.825 0.160 RESID 354 (G): 0.427 ----- ----- 1.889 ----- 0.053 RESID 355 (L): 1.315 -0.385 ----- 0.549 0.378 0.351 RESID 356 (T): -0.714 -0.180 ----- 0.458 0.275 -0.391 RESID 357 (Q): 0.386 -0.221 ----- 0.913 -1.012 0.206 RESID 358 (G): 0.990 ----- ----- -0.363 ----- -0.054 RESID 359 (T): 1.093 -0.314 ----- 0.645 -0.589 0.336 RESID 360 (V): 1.654 -0.094 ----- 0.142 -0.565 0.082 RESID 361 (V): 1.274 0.101 ----- -0.047 0.399 0.211 RESID 362 (T): -0.395 0.047 ----- -0.191 0.008 0.513 RESID 363 (I): 0.816 -0.117 ----- 0.475 -0.565 0.248 RESID 364 (S): -0.984 -0.037 ----- -0.746 -0.442 0.338 RESID 365 (A): 1.380 0.216 ----- -0.250 1.928 0.107 RESID 366 (E): -1.558 0.293 ----- -0.876 0.444 -0.060 RESID 367 (G): 5.884 ----- ----- -0.512 ----- 1.656 RESID 368 (E): -0.773 -0.108 ----- -0.034 -0.882 0.237 RESID 369 (D): -1.902 0.112 ----- -1.485 0.432 -0.540 RESID 370 (E): -3.260 -0.058 ----- -0.138 -1.260 -0.779 RESID 371 (Q): 2.354 -0.781 ----- 0.330 -0.546 -0.833 RESID 372 (K): -2.064 -0.469 ----- -0.735 0.225 -0.357 RESID 373 (A): 0.030 -0.533 ----- -0.751 0.551 0.525 RESID 374 (V): -1.243 -0.297 ----- 0.427 0.520 -0.275 RESID 375 (E): -2.889 -0.217 ----- 0.163 -0.086 -0.278 RESID 376 (H): 1.236 -0.219 ----- 1.017 2.173 -0.167 RESID 377 (L): -0.843 -0.331 ----- -0.007 -1.255 -0.216 RESID 378 (V): 0.404 -0.040 ----- -0.418 -0.181 0.465 RESID 379 (K): 0.740 -0.060 ----- -0.297 -0.394 -0.171 RESID 380 (L): -2.044 -0.279 ----- -0.717 0.021 -0.549 RESID 381 (M): -1.085 -0.013 ----- -0.199 1.266 -0.317 RESID 382 (A): -0.830 0.049 ----- -0.210 0.052 0.013 RESID 383 (E): -0.614 0.130 ----- -1.217 0.448 0.152 RESID 384 (L): -1.244 0.102 ----- 0.702 1.313 -0.446 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 80 Average Difference: -0.111 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 77 Average Difference: 0.066 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.683 ppm Count: 82 Average Difference: -0.047 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 76 Average Difference: -0.184 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 80 Average Difference: -0.083 +/- 0.492 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.908 -0.470 RESID 302 (F): CB 42.911 42.911 43.237 -0.326 RESID 303 (Q): N 123.252 123.252 122.377 0.875 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.438 2.258 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.664 0.913 RESID 305 (E): HA 5.361 5.361 5.389 -0.028 RESID 305 (E): CA 55.034 55.034 55.144 -0.110 RESID 305 (E): CB 32.232 32.232 31.959 0.273 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.824 -0.625 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.098 0.281 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.156 0.275 RESID 307 (T): HA 4.824 4.824 4.828 -0.004 RESID 307 (T): CA 62.019 62.019 62.517 -0.498 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.488 -0.204 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.407 0.596 RESID 308 (I): CB 37.381 37.381 37.948 -0.567 RESID 308 (I): H 8.772 8.772 8.829 -0.057 RESID 309 (T): N 121.688 121.688 119.438 2.250 RESID 309 (T): HA 4.486 4.486 4.400 0.086 RESID 309 (T): CA 61.526 61.526 61.230 0.296 RESID 309 (T): CB 69.465 69.465 69.345 0.120 RESID 309 (T): H 8.530 8.530 8.424 0.106 RESID 310 (A): N 131.267 131.267 125.972 5.295 RESID 310 (A): HA 4.475 4.475 4.532 -0.057 RESID 310 (A): CA 50.974 50.974 50.426 0.548 RESID 310 (A): CB 18.213 18.213 18.750 -0.537 RESID 310 (A): H 7.615 7.615 7.837 -0.222 RESID 311 (P): HA 4.130 4.130 4.169 -0.039 RESID 311 (P): CA 65.305 65.305 65.614 -0.309 RESID 311 (P): CB 32.111 32.111 32.000 0.111 RESID 312 (N): N 115.324 115.324 114.005 1.319 RESID 312 (N): HA 4.829 4.829 4.828 0.001 RESID 312 (N): CA 52.752 52.752 51.993 0.759 RESID 312 (N): CB 38.738 38.738 38.786 -0.048 RESID 312 (N): H 8.863 8.863 8.290 0.573 RESID 313 (G): N 107.372 107.372 109.101 -1.729 RESID 313 (G): CA 45.182 45.182 45.567 -0.385 RESID 313 (G): H 8.028 8.028 8.254 -0.226 RESID 314 (L): N 124.337 124.337 125.777 -1.440 RESID 314 (L): HA 4.453 4.453 4.332 0.121 RESID 314 (L): CA 53.395 53.395 53.739 -0.344 RESID 314 (L): CB 40.823 40.823 41.075 -0.252 RESID 314 (L): H 8.270 8.270 7.894 0.376 RESID 315 (H): N 120.117 120.117 119.046 1.071 RESID 315 (H): HA 4.744 4.744 4.612 0.132 RESID 315 (H): CA 54.680 54.680 55.206 -0.526 RESID 315 (H): CB 29.646 29.646 30.389 -0.743 RESID 315 (H): H 6.735 6.735 7.337 -0.602 RESID 316 (T): N 114.368 114.368 113.730 0.638 RESID 316 (T): H 8.220 8.220 8.686 -0.466 RESID 317 (R): N 118.975 118.975 121.493 -2.518 RESID 317 (R): HA 4.309 4.309 4.267 0.042 RESID 317 (R): CA 61.555 61.555 60.204 1.351 RESID 317 (R): CB 27.405 27.405 28.266 -0.861 RESID 317 (R): H 8.604 8.604 8.871 -0.267 RESID 318 (P): HA 4.483 4.483 4.338 0.145 RESID 318 (P): CA 65.177 65.177 65.228 -0.051 RESID 318 (P): CB 31.262 31.262 30.893 0.369 RESID 319 (A): N 122.386 122.386 120.838 1.548 RESID 319 (A): HA 3.798 3.798 4.087 -0.289 RESID 319 (A): CA 55.718 55.718 55.039 0.679 RESID 319 (A): CB 17.611 17.611 18.034 -0.423 RESID 319 (A): H 8.404 8.404 8.237 0.167 RESID 320 (A): N 120.093 120.093 120.984 -0.891 RESID 320 (A): HA 4.010 4.010 4.015 -0.005 RESID 320 (A): CA 55.198 55.198 54.941 0.257 RESID 320 (A): CB 17.559 17.559 18.140 -0.581 RESID 320 (A): H 8.378 8.378 7.874 0.504 RESID 321 (Q): N 119.279 119.279 119.458 -0.179 RESID 321 (Q): HA 3.962 3.962 4.045 -0.083 RESID 321 (Q): CA 59.094 59.094 58.798 0.296 RESID 321 (Q): CB 28.365 28.365 28.800 -0.435 RESID 321 (Q): H 7.534 7.534 7.860 -0.326 RESID 322 (F): N 122.582 122.582 120.427 2.155 RESID 322 (F): HA 3.879 3.879 4.180 -0.301 RESID 322 (F): CA 62.156 62.156 61.564 0.592 RESID 322 (F): CB 39.426 39.426 39.215 0.211 RESID 322 (F): H 8.497 8.497 8.381 0.116 RESID 323 (V): N 120.113 120.113 120.574 -0.461 RESID 323 (V): HA 4.131 4.131 3.707 0.424 RESID 323 (V): CA 65.234 65.234 66.352 -1.118 RESID 323 (V): CB 32.112 32.112 31.765 0.347 RESID 323 (V): H 8.447 8.447 8.168 0.279 RESID 324 (K): N 119.928 119.928 119.216 0.712 RESID 324 (K): HA 3.805 3.805 3.895 -0.090 RESID 324 (K): CA 60.199 60.199 59.790 0.409 RESID 324 (K): CB 32.690 32.690 32.157 0.533 RESID 324 (K): H 7.942 7.942 7.909 0.033 RESID 325 (E): N 118.058 118.058 118.886 -0.828 RESID 325 (E): HA 3.942 3.942 4.034 -0.092 RESID 325 (E): CA 58.829 58.829 58.950 -0.121 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.734 0.295 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.080 -0.150 RESID 326 (A): CA 55.533 55.533 55.240 0.293 RESID 326 (A): CB 18.578 18.578 18.169 0.409 RESID 326 (A): H 8.837 8.837 8.057 0.780 RESID 327 (K): N 113.329 113.329 116.517 -3.188 RESID 327 (K): HA 3.880 3.880 4.107 -0.227 RESID 327 (K): CA 59.161 59.161 58.195 0.966 RESID 327 (K): CB 32.983 32.983 32.288 0.695 RESID 327 (K): H 8.036 8.036 7.910 0.126 RESID 328 (G): N 106.572 106.572 106.181 0.391 RESID 328 (G): CA 45.161 45.161 44.866 0.295 RESID 328 (G): H 7.541 7.541 7.452 0.089 RESID 329 (F): N 120.541 120.541 119.466 1.075 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.176 1.258 RESID 329 (F): CB 40.300 40.300 40.514 -0.214 RESID 329 (F): H 7.375 7.375 7.537 -0.162 RESID 330 (T): N 119.649 119.649 116.384 3.265 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.513 0.529 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.028 1.988 RESID 331 (S): N 120.899 120.899 119.141 1.758 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.067 1.289 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.062 1.134 RESID 332 (E): N 121.999 121.999 122.266 -0.267 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.149 -0.087 RESID 332 (E): CB 30.160 30.160 30.102 0.058 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.513 3.393 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.866 0.647 RESID 333 (I): CB 41.969 41.969 41.556 0.413 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.877 3.092 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.301 0.058 RESID 334 (T): CB 71.537 71.537 71.552 -0.015 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.851 1.127 RESID 335 (V): HA 4.851 4.851 4.849 0.002 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.965 0.484 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.762 -1.677 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.657 0.401 RESID 336 (T): H 8.966 8.966 8.813 0.153 RESID 337 (S): N 119.881 119.881 121.223 -1.342 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.322 0.306 RESID 337 (S): CB 65.239 65.239 64.538 0.701 RESID 337 (S): H 9.168 9.168 8.921 0.247 RESID 338 (N): N 128.649 128.649 126.816 1.833 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.763 0.206 RESID 339 (G): CA 45.494 45.494 45.372 0.122 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.291 2.762 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.111 0.096 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.831 -0.419 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.074 0.546 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.273 0.026 RESID 342 (A): HA 4.559 4.559 4.770 -0.211 RESID 342 (A): CA 51.170 51.170 51.185 -0.015 RESID 342 (A): CB 23.722 23.722 22.556 1.166 RESID 342 (A): H 9.161 9.161 8.889 0.272 RESID 343 (S): N 114.489 114.489 116.577 -2.088 RESID 343 (S): HA 4.789 4.789 4.782 0.007 RESID 343 (S): CA 57.203 57.203 57.554 -0.351 RESID 343 (S): CB 64.046 64.046 64.227 -0.181 RESID 343 (S): H 8.219 8.219 8.882 -0.663 RESID 344 (A): N 127.163 127.163 130.311 -3.148 RESID 344 (A): HA 4.189 4.189 4.345 -0.156 RESID 344 (A): CA 52.658 52.658 54.056 -1.399 RESID 344 (A): CB 20.200 20.200 18.856 1.344 RESID 344 (A): H 8.415 8.415 8.846 -0.431 RESID 345 (K): N 108.619 108.619 115.685 -7.066 RESID 345 (K): HA 4.311 4.311 4.479 -0.168 RESID 345 (K): CA 55.802 55.802 55.764 0.038 RESID 345 (K): CB 33.148 33.148 32.942 0.206 RESID 345 (K): H 7.687 7.687 7.705 -0.018 RESID 346 (S): N 114.697 114.697 115.905 -1.208 RESID 346 (S): HA 5.110 5.110 4.752 0.358 RESID 346 (S): CA 55.051 55.051 56.617 -1.565 RESID 346 (S): CB 64.795 64.795 64.471 0.324 RESID 346 (S): H 7.188 7.188 7.648 -0.460 RESID 347 (L): N 131.759 131.759 128.229 3.530 RESID 347 (L): HA 4.020 4.020 4.055 -0.035 RESID 347 (L): CA 55.832 55.832 57.737 -1.905 RESID 347 (L): CB 42.283 42.283 41.908 0.375 RESID 347 (L): H 8.980 8.980 8.725 0.255 RESID 348 (F): N 116.329 116.329 117.010 -0.681 RESID 348 (F): HA 4.104 4.104 4.129 -0.025 RESID 348 (F): CA 60.981 60.981 61.687 -0.706 RESID 348 (F): CB 39.005 39.005 38.345 0.660 RESID 348 (F): H 8.385 8.385 7.944 0.441 RESID 349 (K): N 117.450 117.450 118.825 -1.375 RESID 349 (K): HA 4.246 4.246 4.205 0.041 RESID 349 (K): CA 57.658 57.658 58.346 -0.688 RESID 349 (K): CB 31.969 31.969 31.983 -0.014 RESID 349 (K): H 7.833 7.833 7.896 -0.063 RESID 350 (L): N 125.234 125.234 120.352 4.882 RESID 350 (L): HA 3.736 3.736 4.041 -0.305 RESID 350 (L): CA 58.666 58.666 57.828 0.838 RESID 350 (L): CB 42.628 42.628 41.830 0.798 RESID 350 (L): H 8.670 8.670 8.021 0.649 RESID 351 (Q): N 112.289 112.289 116.600 -4.311 RESID 351 (Q): HA 4.099 4.099 4.127 -0.028 RESID 351 (Q): CA 58.238 58.238 57.678 0.560 RESID 351 (Q): CB 28.978 28.978 28.458 0.520 RESID 351 (Q): H 7.867 7.867 7.830 0.037 RESID 352 (T): N 110.209 110.209 109.605 0.604 RESID 352 (T): CA 63.555 63.555 62.718 0.837 RESID 352 (T): CB 70.209 70.209 69.373 0.836 RESID 352 (T): H 7.570 7.570 7.684 -0.114 RESID 353 (L): N 121.706 121.706 122.618 -0.912 RESID 353 (L): HA 4.220 4.220 4.493 -0.273 RESID 353 (L): CA 55.049 55.049 53.966 1.083 RESID 353 (L): CB 42.437 42.437 43.266 -0.829 RESID 353 (L): H 7.516 7.516 7.350 0.166 RESID 354 (G): N 108.885 108.885 108.452 0.433 RESID 354 (G): CA 46.778 46.778 44.890 1.888 RESID 354 (G): H 8.492 8.492 8.439 0.053 RESID 355 (L): N 127.042 127.042 125.786 1.256 RESID 355 (L): HA 4.289 4.289 4.676 -0.387 RESID 355 (L): CA 53.624 53.624 53.093 0.531 RESID 355 (L): CB 41.233 41.233 40.897 0.336 RESID 355 (L): H 8.504 8.504 8.164 0.340 RESID 356 (T): N 110.927 110.927 111.538 -0.611 RESID 356 (T): HA 4.220 4.220 4.412 -0.192 RESID 356 (T): CA 60.623 60.623 60.168 0.455 RESID 356 (T): CB 70.600 70.600 70.286 0.314 RESID 356 (T): H 7.201 7.201 7.589 -0.388 RESID 357 (Q): N 123.061 123.061 122.646 0.415 RESID 357 (Q): HA 3.619 3.619 3.847 -0.228 RESID 357 (Q): CA 58.575 58.575 57.662 0.913 RESID 357 (Q): CB 27.945 27.945 28.960 -1.015 RESID 357 (Q): H 8.957 8.957 8.758 0.199 RESID 358 (G): N 116.728 116.728 115.733 0.995 RESID 358 (G): CA 44.650 44.650 45.011 -0.361 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.427 1.098 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.725 0.647 RESID 359 (T): CB 69.436 69.436 70.027 -0.591 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.229 1.651 RESID 360 (V): HA 4.441 4.441 4.536 -0.095 RESID 360 (V): CA 62.348 62.348 62.206 0.142 RESID 360 (V): CB 31.958 31.958 32.524 -0.566 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.503 1.275 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.764 -0.048 RESID 361 (V): CB 34.378 34.378 33.977 0.401 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.857 -0.390 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.698 -0.191 RESID 362 (T): CB 70.097 70.097 70.093 0.004 RESID 362 (T): H 8.869 8.869 8.356 0.513 RESID 363 (I): N 129.932 129.932 129.109 0.823 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.208 0.476 RESID 363 (I): CB 38.474 38.474 39.036 -0.562 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.833 -0.986 RESID 364 (S): HA 5.572 5.572 5.606 -0.034 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.403 -0.443 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.385 1.374 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.491 -0.247 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.151 -1.547 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.116 -0.872 RESID 366 (E): CB 33.530 33.530 33.092 0.438 RESID 366 (E): H 8.348 8.348 8.407 -0.059 RESID 367 (G): N 119.409 119.409 113.531 5.878 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.574 1.654 RESID 368 (E): N 119.517 119.517 120.290 -0.773 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.744 -1.908 RESID 369 (D): HA 4.890 4.890 4.777 0.113 RESID 369 (D): CA 50.965 50.965 52.450 -1.486 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.289 -3.260 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.929 -0.138 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.039 2.353 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.431 -0.544 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.106 0.226 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.523 0.038 RESID 373 (A): HA 1.911 1.911 2.442 -0.531 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.904 0.552 RESID 373 (A): H 8.369 8.369 7.847 0.522 RESID 374 (V): N 116.556 116.556 117.798 -1.242 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.964 0.429 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.519 -0.272 RESID 375 (E): N 117.148 117.148 120.038 -2.890 RESID 375 (E): HA 3.805 3.805 4.020 -0.215 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.548 -0.084 RESID 375 (E): H 8.267 8.267 8.542 -0.275 RESID 376 (H): N 119.206 119.206 117.966 1.240 RESID 376 (H): HA 4.191 4.191 4.409 -0.218 RESID 376 (H): CA 60.046 60.046 59.030 1.016 RESID 376 (H): CB 32.449 32.449 30.275 2.174 RESID 376 (H): H 8.224 8.224 8.392 -0.168 RESID 377 (L): N 119.809 119.809 120.654 -0.845 RESID 377 (L): HA 4.002 4.002 4.328 -0.326 RESID 377 (L): CA 57.547 57.547 57.556 -0.009 RESID 377 (L): CB 40.854 40.854 42.105 -1.251 RESID 377 (L): H 7.984 7.984 8.198 -0.214 RESID 378 (V): N 120.501 120.501 120.089 0.412 RESID 378 (V): HA 3.557 3.557 3.594 -0.037 RESID 378 (V): CA 66.947 66.947 67.363 -0.416 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.477 0.469 RESID 379 (K): N 121.449 121.449 120.705 0.744 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.574 -2.039 RESID 380 (L): HA 4.002 4.002 4.276 -0.274 RESID 380 (L): CA 57.488 57.488 58.200 -0.712 RESID 380 (L): CB 42.194 42.194 42.167 0.027 RESID 380 (L): H 7.826 7.826 8.370 -0.544 RESID 381 (M): N 116.889 116.889 117.968 -1.079 RESID 381 (M): HA 3.995 3.995 3.998 -0.003 RESID 381 (M): CA 58.773 58.773 58.966 -0.193 RESID 381 (M): CB 33.840 33.840 32.570 1.270 RESID 381 (M): H 7.990 7.990 8.306 -0.316 RESID 382 (A): N 118.929 118.929 119.743 -0.814 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.874 -0.204 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.643 0.016 RESID 383 (E): N 117.106 117.106 117.630 -0.524 RESID 383 (E): HA 4.403 4.403 4.242 0.161 RESID 383 (E): CA 56.005 56.005 57.233 -1.228 RESID 383 (E): CB 30.784 30.784 30.447 0.337 RESID 383 (E): H 7.823 7.823 7.677 0.146 RESID 384 (L): N 122.297 122.297 122.240 0.057 RESID 384 (L): HA 4.239 4.239 4.125 0.114 RESID 384 (L): CA 56.000 56.000 55.313 0.687 RESID 384 (L): CB 43.082 43.082 41.614 1.468 RESID 384 (L): H 7.236 7.236 7.716 -0.480 N HA C CA CB H RESID 303 (Q): 0.875 0.645 ----- -0.071 -0.090 -0.081 RESID 304 (Q): 2.258 -0.167 ----- 0.995 1.053 -0.091 RESID 305 (E): 0.913 -0.028 ----- -0.110 0.273 -0.207 RESID 306 (V): -0.625 -0.002 ----- 0.281 -0.043 0.868 RESID 307 (T): 0.275 -0.004 ----- -0.498 -0.043 -0.014 RESID 308 (I): -0.204 -0.236 ----- 0.596 -0.567 -0.057 RESID 309 (T): 2.250 0.086 ----- 0.296 0.120 0.106 RESID 310 (A): 5.295 -0.057 ----- 0.548 -0.537 -0.222 RESID 311 (P): ----- -0.039 ----- -0.309 0.111 ----- RESID 312 (N): 1.319 0.001 ----- 0.759 -0.048 0.573 RESID 313 (G): -1.729 ----- ----- -0.385 ----- -0.226 RESID 314 (L): -1.440 0.121 ----- -0.344 -0.252 0.376 RESID 315 (H): 1.071 0.132 ----- -0.526 -0.743 -0.602 RESID 316 (T): 0.638 ----- ----- ----- ----- -0.466 RESID 317 (R): -2.518 0.042 ----- 1.351 -0.861 -0.267 RESID 318 (P): ----- 0.145 ----- -0.051 0.369 ----- RESID 319 (A): 1.548 -0.289 ----- 0.679 -0.423 0.167 RESID 320 (A): -0.891 -0.005 ----- 0.257 -0.581 0.504 RESID 321 (Q): -0.179 -0.083 ----- 0.296 -0.435 -0.326 RESID 322 (F): 2.155 -0.301 ----- 0.592 0.211 0.116 RESID 323 (V): -0.461 0.424 ----- -1.118 0.347 0.279 RESID 324 (K): 0.712 -0.090 ----- 0.409 0.533 0.033 RESID 325 (E): -0.828 -0.092 ----- -0.121 -0.740 0.295 RESID 326 (A): 2.295 -0.150 ----- 0.293 0.409 0.780 RESID 327 (K): -3.188 -0.227 ----- 0.966 0.695 0.126 RESID 328 (G): 0.391 ----- ----- 0.295 ----- 0.089 RESID 329 (F): 1.075 -0.114 ----- 1.258 -0.214 -0.162 RESID 330 (T): 3.265 -0.148 ----- 0.529 0.184 1.988 RESID 331 (S): 1.758 0.168 ----- 1.289 1.592 1.134 RESID 332 (E): -0.267 -0.046 ----- -0.087 0.058 -0.217 RESID 333 (I): 3.393 0.083 ----- 0.647 0.413 0.597 RESID 334 (T): 3.092 -0.283 ----- 0.058 -0.015 0.834 RESID 335 (V): 1.127 0.002 ----- 0.605 0.484 0.119 RESID 336 (T): -1.677 0.235 ----- -0.575 0.401 0.153 RESID 337 (S): -1.342 -0.095 ----- 0.306 0.701 0.247 RESID 338 (N): 1.833 -0.025 ----- 0.272 -0.140 0.475 RESID 339 (G): 0.206 ----- ----- 0.122 ----- 0.007 RESID 340 (K): 2.762 -0.005 ----- -0.033 0.096 0.293 RESID 341 (S): -0.419 0.051 ----- 0.060 0.546 -0.077 RESID 342 (A): 0.026 -0.211 ----- -0.015 1.166 0.272 RESID 343 (S): -2.088 0.007 ----- -0.351 -0.181 -0.663 RESID 344 (A): -3.148 -0.156 ----- -1.399 1.344 -0.431 RESID 345 (K): -7.066 -0.168 ----- 0.038 0.206 -0.018 RESID 346 (S): -1.208 0.358 ----- -1.565 0.324 -0.460 RESID 347 (L): 3.530 -0.035 ----- -1.905 0.375 0.255 RESID 348 (F): -0.681 -0.025 ----- -0.706 0.660 0.441 RESID 349 (K): -1.375 0.041 ----- -0.688 -0.014 -0.063 RESID 350 (L): 4.882 -0.305 ----- 0.838 0.798 0.649 RESID 351 (Q): -4.311 -0.028 ----- 0.560 0.520 0.037 RESID 352 (T): 0.604 ----- ----- 0.837 0.836 -0.114 RESID 353 (L): -0.912 -0.273 ----- 1.083 -0.829 0.166 RESID 354 (G): 0.433 ----- ----- 1.888 ----- 0.053 RESID 355 (L): 1.256 -0.387 ----- 0.531 0.336 0.340 RESID 356 (T): -0.611 -0.192 ----- 0.455 0.314 -0.388 RESID 357 (Q): 0.415 -0.228 ----- 0.913 -1.015 0.199 RESID 358 (G): 0.995 ----- ----- -0.361 ----- -0.058 RESID 359 (T): 1.098 -0.315 ----- 0.647 -0.591 0.333 RESID 360 (V): 1.651 -0.095 ----- 0.142 -0.566 0.083 RESID 361 (V): 1.275 0.102 ----- -0.048 0.401 0.214 RESID 362 (T): -0.390 0.048 ----- -0.191 0.004 0.513 RESID 363 (I): 0.823 -0.116 ----- 0.476 -0.562 0.247 RESID 364 (S): -0.986 -0.034 ----- -0.747 -0.443 0.338 RESID 365 (A): 1.374 0.216 ----- -0.247 1.928 0.108 RESID 366 (E): -1.547 0.292 ----- -0.872 0.438 -0.059 RESID 367 (G): 5.878 ----- ----- -0.512 ----- 1.654 RESID 368 (E): -0.773 -0.108 ----- -0.032 -0.882 0.237 RESID 369 (D): -1.908 0.113 ----- -1.486 0.432 -0.539 RESID 370 (E): -3.260 -0.057 ----- -0.138 -1.260 -0.779 RESID 371 (Q): 2.353 -0.781 ----- 0.331 -0.544 -0.833 RESID 372 (K): -2.067 -0.467 ----- -0.737 0.226 -0.356 RESID 373 (A): 0.038 -0.531 ----- -0.750 0.552 0.522 RESID 374 (V): -1.242 -0.296 ----- 0.429 0.520 -0.272 RESID 375 (E): -2.890 -0.215 ----- 0.163 -0.084 -0.275 RESID 376 (H): 1.240 -0.218 ----- 1.016 2.174 -0.168 RESID 377 (L): -0.845 -0.326 ----- -0.009 -1.251 -0.214 RESID 378 (V): 0.412 -0.037 ----- -0.416 -0.180 0.469 RESID 379 (K): 0.744 -0.058 ----- -0.296 -0.392 -0.169 RESID 380 (L): -2.039 -0.274 ----- -0.712 0.027 -0.544 RESID 381 (M): -1.079 -0.003 ----- -0.193 1.270 -0.316 RESID 382 (A): -0.814 0.050 ----- -0.204 0.051 0.016 RESID 383 (E): -0.524 0.161 ----- -1.228 0.337 0.146 RESID 384 (L): 0.057 0.114 ----- 0.687 1.468 -0.480 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 80 Average Difference: -0.151 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 77 Average Difference: 0.062 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.703 ppm Count: 82 Average Difference: -0.052 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 0.691 ppm Count: 76 Average Difference: -0.138 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 80 Average Difference: -0.090 +/- 0.475 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.388 0.864 RESID 303 (Q): HA 5.706 5.706 5.063 0.643 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.771 -0.092 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.441 2.255 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.692 0.994 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.670 0.907 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.145 -0.111 RESID 305 (E): CB 32.232 32.232 31.961 0.271 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.811 -0.612 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.100 0.279 RESID 306 (V): CB 35.210 35.210 35.258 -0.048 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.151 0.280 RESID 307 (T): HA 4.824 4.824 4.828 -0.004 RESID 307 (T): CA 62.019 62.019 62.520 -0.501 RESID 307 (T): CB 69.679 69.679 69.719 -0.040 RESID 307 (T): H 8.306 8.306 8.321 -0.015 RESID 308 (I): N 127.284 127.284 127.496 -0.212 RESID 308 (I): HA 3.908 3.908 4.146 -0.238 RESID 308 (I): CA 62.003 62.003 61.408 0.595 RESID 308 (I): CB 37.381 37.381 37.947 -0.566 RESID 308 (I): H 8.772 8.772 8.827 -0.055 RESID 309 (T): N 121.688 121.688 119.434 2.254 RESID 309 (T): HA 4.486 4.486 4.396 0.090 RESID 309 (T): CA 61.526 61.526 61.225 0.301 RESID 309 (T): CB 69.465 69.465 69.343 0.122 RESID 309 (T): H 8.530 8.530 8.422 0.108 RESID 310 (A): N 131.267 131.267 126.319 4.948 RESID 310 (A): HA 4.475 4.475 4.456 0.019 RESID 310 (A): CA 50.974 50.974 50.576 0.398 RESID 310 (A): CB 18.213 18.213 18.459 -0.246 RESID 310 (A): H 7.615 7.615 7.792 -0.177 RESID 311 (P): HA 4.130 4.130 4.439 -0.309 RESID 311 (P): CA 65.305 65.305 65.079 0.226 RESID 311 (P): CB 32.111 32.111 31.901 0.210 RESID 312 (N): N 115.324 115.324 114.174 1.150 RESID 312 (N): HA 4.829 4.829 4.778 0.051 RESID 312 (N): CA 52.752 52.752 52.351 0.401 RESID 312 (N): CB 38.738 38.738 37.749 0.989 RESID 312 (N): H 8.863 8.863 8.243 0.620 RESID 313 (G): N 107.372 107.372 109.135 -1.763 RESID 313 (G): CA 45.182 45.182 45.540 -0.358 RESID 313 (G): H 8.028 8.028 8.210 -0.182 RESID 314 (L): N 124.337 124.337 125.604 -1.267 RESID 314 (L): HA 4.453 4.453 4.454 -0.001 RESID 314 (L): CA 53.395 53.395 53.900 -0.505 RESID 314 (L): CB 40.823 40.823 41.449 -0.626 RESID 314 (L): H 8.270 8.270 7.970 0.300 RESID 315 (H): N 120.117 120.117 122.384 -2.267 RESID 315 (H): HA 4.744 4.744 4.644 0.100 RESID 315 (H): CA 54.680 54.680 55.370 -0.690 RESID 315 (H): CB 29.646 29.646 30.816 -1.170 RESID 315 (H): H 6.735 6.735 7.817 -1.082 RESID 316 (T): N 114.368 114.368 113.714 0.654 RESID 316 (T): H 8.220 8.220 8.616 -0.396 RESID 317 (R): N 118.975 118.975 121.136 -2.161 RESID 317 (R): HA 4.309 4.309 4.195 0.114 RESID 317 (R): CA 61.555 61.555 60.074 1.481 RESID 317 (R): CB 27.405 27.405 27.956 -0.551 RESID 317 (R): H 8.604 8.604 8.388 0.216 RESID 318 (P): HA 4.483 4.483 4.254 0.229 RESID 318 (P): CA 65.177 65.177 65.332 -0.155 RESID 318 (P): CB 31.262 31.262 30.987 0.275 RESID 319 (A): N 122.386 122.386 120.791 1.595 RESID 319 (A): HA 3.798 3.798 4.100 -0.302 RESID 319 (A): CA 55.718 55.718 55.042 0.676 RESID 319 (A): CB 17.611 17.611 18.037 -0.426 RESID 319 (A): H 8.404 8.404 8.300 0.104 RESID 320 (A): N 120.093 120.093 121.002 -0.909 RESID 320 (A): HA 4.010 4.010 4.047 -0.037 RESID 320 (A): CA 55.198 55.198 54.961 0.237 RESID 320 (A): CB 17.559 17.559 18.155 -0.596 RESID 320 (A): H 8.378 8.378 7.916 0.462 RESID 321 (Q): N 119.279 119.279 119.467 -0.188 RESID 321 (Q): HA 3.962 3.962 4.054 -0.092 RESID 321 (Q): CA 59.094 59.094 58.803 0.291 RESID 321 (Q): CB 28.365 28.365 28.804 -0.439 RESID 321 (Q): H 7.534 7.534 7.839 -0.305 RESID 322 (F): N 122.582 122.582 120.578 2.004 RESID 322 (F): HA 3.879 3.879 4.193 -0.314 RESID 322 (F): CA 62.156 62.156 61.687 0.469 RESID 322 (F): CB 39.426 39.426 39.129 0.297 RESID 322 (F): H 8.497 8.497 8.425 0.072 RESID 323 (V): N 120.113 120.113 120.761 -0.648 RESID 323 (V): HA 4.131 4.131 3.860 0.271 RESID 323 (V): CA 65.234 65.234 66.042 -0.808 RESID 323 (V): CB 32.112 32.112 31.523 0.589 RESID 323 (V): H 8.447 8.447 8.167 0.280 RESID 324 (K): N 119.928 119.928 119.420 0.508 RESID 324 (K): HA 3.805 3.805 3.917 -0.112 RESID 324 (K): CA 60.199 60.199 59.894 0.305 RESID 324 (K): CB 32.690 32.690 32.193 0.497 RESID 324 (K): H 7.942 7.942 7.947 -0.005 RESID 325 (E): N 118.058 118.058 118.856 -0.798 RESID 325 (E): HA 3.942 3.942 4.044 -0.102 RESID 325 (E): CA 58.829 58.829 58.970 -0.141 RESID 325 (E): CB 28.983 28.983 29.726 -0.743 RESID 325 (E): H 8.029 8.029 7.745 0.284 RESID 326 (A): N 125.662 125.662 123.373 2.289 RESID 326 (A): HA 3.930 3.930 4.086 -0.156 RESID 326 (A): CA 55.533 55.533 55.246 0.287 RESID 326 (A): CB 18.578 18.578 18.178 0.400 RESID 326 (A): H 8.837 8.837 8.068 0.769 RESID 327 (K): N 113.329 113.329 116.518 -3.189 RESID 327 (K): HA 3.880 3.880 4.110 -0.230 RESID 327 (K): CA 59.161 59.161 58.200 0.961 RESID 327 (K): CB 32.983 32.983 32.293 0.690 RESID 327 (K): H 8.036 8.036 7.920 0.116 RESID 328 (G): N 106.572 106.572 106.190 0.382 RESID 328 (G): CA 45.161 45.161 44.869 0.292 RESID 328 (G): H 7.541 7.541 7.457 0.084 RESID 329 (F): N 120.541 120.541 119.469 1.072 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.181 1.253 RESID 329 (F): CB 40.300 40.300 40.518 -0.218 RESID 329 (F): H 7.375 7.375 7.540 -0.165 RESID 330 (T): N 119.649 119.649 116.383 3.266 RESID 330 (T): HA 4.125 4.125 4.273 -0.148 RESID 330 (T): CA 64.042 64.042 63.508 0.534 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.027 1.989 RESID 331 (S): N 120.899 120.899 119.145 1.754 RESID 331 (S): HA 4.379 4.379 4.209 0.170 RESID 331 (S): CA 61.356 61.356 60.069 1.287 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.062 1.134 RESID 332 (E): N 121.999 121.999 122.277 -0.278 RESID 332 (E): HA 4.402 4.402 4.445 -0.043 RESID 332 (E): CA 56.062 56.062 56.151 -0.089 RESID 332 (E): CB 30.160 30.160 30.099 0.061 RESID 332 (E): H 7.870 7.870 8.086 -0.216 RESID 333 (I): N 129.906 129.906 126.519 3.387 RESID 333 (I): HA 5.089 5.089 5.007 0.082 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.554 0.415 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.889 3.080 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.303 0.056 RESID 334 (T): CB 71.537 71.537 71.547 -0.010 RESID 334 (T): H 9.741 9.741 8.908 0.833 RESID 335 (V): N 126.978 126.978 125.857 1.121 RESID 335 (V): HA 4.851 4.851 4.851 -0.000 RESID 335 (V): CA 60.856 60.856 60.255 0.601 RESID 335 (V): CB 33.449 33.449 32.963 0.486 RESID 335 (V): H 9.304 9.304 9.188 0.116 RESID 336 (T): N 123.085 123.085 124.766 -1.681 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.656 0.402 RESID 336 (T): H 8.966 8.966 8.815 0.151 RESID 337 (S): N 119.881 119.881 121.224 -1.343 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.322 0.306 RESID 337 (S): CB 65.239 65.239 64.537 0.702 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.948 -0.138 RESID 338 (N): H 9.919 9.919 9.443 0.476 RESID 339 (G): N 103.969 103.969 103.765 0.204 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.288 2.765 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.111 0.096 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.826 -0.414 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.948 0.061 RESID 341 (S): CB 66.620 66.620 66.080 0.540 RESID 341 (S): H 8.505 8.505 8.581 -0.076 RESID 342 (A): N 124.299 124.299 124.270 0.029 RESID 342 (A): HA 4.559 4.559 4.770 -0.211 RESID 342 (A): CA 51.170 51.170 51.183 -0.013 RESID 342 (A): CB 23.722 23.722 22.558 1.164 RESID 342 (A): H 9.161 9.161 8.888 0.273 RESID 343 (S): N 114.489 114.489 116.578 -2.089 RESID 343 (S): HA 4.789 4.789 4.780 0.009 RESID 343 (S): CA 57.203 57.203 57.614 -0.410 RESID 343 (S): CB 64.046 64.046 64.157 -0.111 RESID 343 (S): H 8.219 8.219 8.878 -0.659 RESID 344 (A): N 127.163 127.163 130.445 -3.282 RESID 344 (A): HA 4.189 4.189 4.361 -0.172 RESID 344 (A): CA 52.658 52.658 54.041 -1.383 RESID 344 (A): CB 20.200 20.200 18.889 1.311 RESID 344 (A): H 8.415 8.415 8.853 -0.438 RESID 345 (K): N 108.619 108.619 115.511 -6.892 RESID 345 (K): HA 4.311 4.311 4.490 -0.179 RESID 345 (K): CA 55.802 55.802 55.651 0.151 RESID 345 (K): CB 33.148 33.148 32.888 0.260 RESID 345 (K): H 7.687 7.687 7.733 -0.046 RESID 346 (S): N 114.697 114.697 115.609 -0.912 RESID 346 (S): HA 5.110 5.110 4.765 0.345 RESID 346 (S): CA 55.051 55.051 56.623 -1.572 RESID 346 (S): CB 64.795 64.795 64.349 0.446 RESID 346 (S): H 7.188 7.188 7.661 -0.473 RESID 347 (L): N 131.759 131.759 128.583 3.176 RESID 347 (L): HA 4.020 4.020 4.155 -0.135 RESID 347 (L): CA 55.832 55.832 57.675 -1.843 RESID 347 (L): CB 42.283 42.283 42.137 0.146 RESID 347 (L): H 8.980 8.980 8.894 0.086 RESID 348 (F): N 116.329 116.329 117.199 -0.870 RESID 348 (F): HA 4.104 4.104 4.133 -0.029 RESID 348 (F): CA 60.981 60.981 61.781 -0.800 RESID 348 (F): CB 39.005 39.005 38.423 0.582 RESID 348 (F): H 8.385 8.385 8.477 -0.092 RESID 349 (K): N 117.450 117.450 118.719 -1.269 RESID 349 (K): HA 4.246 4.246 4.192 0.054 RESID 349 (K): CA 57.658 57.658 58.380 -0.723 RESID 349 (K): CB 31.969 31.969 31.948 0.021 RESID 349 (K): H 7.833 7.833 7.890 -0.057 RESID 350 (L): N 125.234 125.234 119.678 5.556 RESID 350 (L): HA 3.736 3.736 4.040 -0.304 RESID 350 (L): CA 58.666 58.666 58.041 0.625 RESID 350 (L): CB 42.628 42.628 41.790 0.838 RESID 350 (L): H 8.670 8.670 8.036 0.634 RESID 351 (Q): N 112.289 112.289 117.041 -4.752 RESID 351 (Q): HA 4.099 4.099 4.119 -0.020 RESID 351 (Q): CA 58.238 58.238 57.459 0.779 RESID 351 (Q): CB 28.978 28.978 28.395 0.584 RESID 351 (Q): H 7.867 7.867 7.858 0.009 RESID 352 (T): N 110.209 110.209 109.881 0.328 RESID 352 (T): CA 63.555 63.555 62.659 0.896 RESID 352 (T): CB 70.209 70.209 69.182 1.027 RESID 352 (T): H 7.570 7.570 7.590 -0.020 RESID 353 (L): N 121.706 121.706 122.161 -0.455 RESID 353 (L): HA 4.220 4.220 4.488 -0.268 RESID 353 (L): CA 55.049 55.049 53.793 1.256 RESID 353 (L): CB 42.437 42.437 43.321 -0.884 RESID 353 (L): H 7.516 7.516 7.331 0.185 RESID 354 (G): N 108.885 108.885 108.455 0.430 RESID 354 (G): CA 46.778 46.778 44.888 1.890 RESID 354 (G): H 8.492 8.492 8.436 0.056 RESID 355 (L): N 127.042 127.042 125.745 1.297 RESID 355 (L): HA 4.289 4.289 4.690 -0.401 RESID 355 (L): CA 53.624 53.624 53.020 0.604 RESID 355 (L): CB 41.233 41.233 40.798 0.435 RESID 355 (L): H 8.504 8.504 8.189 0.315 RESID 356 (T): N 110.927 110.927 112.046 -1.119 RESID 356 (T): HA 4.220 4.220 4.398 -0.178 RESID 356 (T): CA 60.623 60.623 60.390 0.233 RESID 356 (T): CB 70.600 70.600 70.059 0.541 RESID 356 (T): H 7.201 7.201 7.575 -0.374 RESID 357 (Q): N 123.061 123.061 121.627 1.434 RESID 357 (Q): HA 3.619 3.619 3.868 -0.249 RESID 357 (Q): CA 58.575 58.575 57.666 0.909 RESID 357 (Q): CB 27.945 27.945 28.928 -0.983 RESID 357 (Q): H 8.957 8.957 8.765 0.192 RESID 358 (G): N 116.728 116.728 115.691 1.037 RESID 358 (G): CA 44.650 44.650 45.005 -0.355 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.435 1.090 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.724 0.648 RESID 359 (T): CB 69.436 69.436 70.025 -0.590 RESID 359 (T): H 7.904 7.904 7.569 0.335 RESID 360 (V): N 128.880 128.880 127.230 1.650 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.209 0.139 RESID 360 (V): CB 31.958 31.958 32.520 -0.562 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.512 1.266 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.764 -0.048 RESID 361 (V): CB 34.378 34.378 33.978 0.400 RESID 361 (V): H 9.272 9.272 9.060 0.212 RESID 362 (T): N 118.467 118.467 118.858 -0.391 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.702 -0.195 RESID 362 (T): CB 70.097 70.097 70.090 0.007 RESID 362 (T): H 8.869 8.869 8.359 0.510 RESID 363 (I): N 129.932 129.932 129.120 0.812 RESID 363 (I): HA 4.801 4.801 4.920 -0.119 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.041 -0.567 RESID 363 (I): H 9.035 9.035 8.793 0.242 RESID 364 (S): N 121.847 121.847 122.837 -0.990 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.402 -0.442 RESID 364 (S): H 9.103 9.103 8.767 0.336 RESID 365 (A): N 124.759 124.759 123.396 1.363 RESID 365 (A): HA 5.640 5.640 5.426 0.214 RESID 365 (A): CA 50.244 50.244 50.491 -0.247 RESID 365 (A): CB 25.272 25.272 23.343 1.929 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.167 -1.563 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.111 -0.867 RESID 366 (E): CB 33.530 33.530 33.088 0.442 RESID 366 (E): H 8.348 8.348 8.410 -0.062 RESID 367 (G): N 119.409 119.409 113.530 5.879 RESID 367 (G): CA 45.217 45.217 45.727 -0.511 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.288 -0.771 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.743 -1.907 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.446 -1.481 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.294 -3.265 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.933 -0.142 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.031 2.361 RESID 371 (Q): HA 3.245 3.245 4.028 -0.783 RESID 371 (Q): CA 58.795 58.795 58.462 0.333 RESID 371 (Q): CB 26.887 26.887 27.434 -0.547 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.652 -2.070 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.249 -0.739 RESID 372 (K): CB 32.332 32.332 32.108 0.224 RESID 372 (K): H 7.551 7.551 7.908 -0.357 RESID 373 (A): N 121.561 121.561 121.526 0.035 RESID 373 (A): HA 1.911 1.911 2.445 -0.534 RESID 373 (A): CA 53.886 53.886 54.638 -0.752 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.799 -1.243 RESID 374 (V): HA 3.231 3.231 3.530 -0.299 RESID 374 (V): CA 67.393 67.393 66.967 0.426 RESID 374 (V): CB 31.950 31.950 31.432 0.518 RESID 374 (V): H 7.247 7.247 7.522 -0.275 RESID 375 (E): N 117.148 117.148 120.040 -2.892 RESID 375 (E): HA 3.805 3.805 4.023 -0.218 RESID 375 (E): CA 60.224 60.224 60.062 0.161 RESID 375 (E): CB 29.464 29.464 29.550 -0.086 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.969 1.237 RESID 376 (H): HA 4.191 4.191 4.413 -0.222 RESID 376 (H): CA 60.046 60.046 59.033 1.013 RESID 376 (H): CB 32.449 32.449 30.279 2.170 RESID 376 (H): H 8.224 8.224 8.390 -0.166 RESID 377 (L): N 119.809 119.809 120.658 -0.849 RESID 377 (L): HA 4.002 4.002 4.335 -0.333 RESID 377 (L): CA 57.547 57.547 57.561 -0.014 RESID 377 (L): CB 40.854 40.854 42.110 -1.256 RESID 377 (L): H 7.984 7.984 8.204 -0.220 RESID 378 (V): N 120.501 120.501 120.092 0.409 RESID 378 (V): HA 3.557 3.557 3.600 -0.043 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.761 -0.183 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.043 -0.062 RESID 379 (K): CA 59.437 59.437 59.737 -0.300 RESID 379 (K): CB 32.016 32.016 32.411 -0.395 RESID 379 (K): H 7.263 7.263 7.436 -0.173 RESID 380 (L): N 119.535 119.535 121.579 -2.044 RESID 380 (L): HA 4.002 4.002 4.284 -0.282 RESID 380 (L): CA 57.488 57.488 58.211 -0.723 RESID 380 (L): CB 42.194 42.194 42.178 0.016 RESID 380 (L): H 7.826 7.826 8.377 -0.551 RESID 381 (M): N 116.889 116.889 117.972 -1.083 RESID 381 (M): HA 3.995 3.995 4.014 -0.019 RESID 381 (M): CA 58.773 58.773 58.972 -0.199 RESID 381 (M): CB 33.840 33.840 32.579 1.261 RESID 381 (M): H 7.990 7.990 8.311 -0.321 RESID 382 (A): N 118.929 118.929 119.766 -0.837 RESID 382 (A): HA 4.282 4.282 4.236 0.046 RESID 382 (A): CA 53.670 53.670 53.880 -0.210 RESID 382 (A): CB 18.999 18.999 18.950 0.049 RESID 382 (A): H 7.659 7.659 7.649 0.010 RESID 383 (E): N 117.106 117.106 117.984 -0.878 RESID 383 (E): HA 4.403 4.403 4.257 0.146 RESID 383 (E): CA 56.005 56.005 56.868 -0.863 RESID 383 (E): CB 30.784 30.784 30.311 0.472 RESID 383 (E): H 7.823 7.823 7.661 0.162 RESID 384 (L): N 122.297 122.297 121.704 0.593 RESID 384 (L): HA 4.239 4.239 4.167 0.072 RESID 384 (L): CA 56.000 56.000 55.364 0.637 RESID 384 (L): CB 43.082 43.082 41.596 1.486 RESID 384 (L): H 7.236 7.236 7.788 -0.552 N HA C CA CB H RESID 303 (Q): 0.864 0.643 ----- -0.070 -0.092 -0.081 RESID 304 (Q): 2.255 -0.168 ----- 0.994 1.053 -0.092 RESID 305 (E): 0.907 -0.030 ----- -0.111 0.271 -0.208 RESID 306 (V): -0.612 -0.003 ----- 0.279 -0.048 0.868 RESID 307 (T): 0.280 -0.004 ----- -0.501 -0.040 -0.015 RESID 308 (I): -0.212 -0.238 ----- 0.595 -0.566 -0.055 RESID 309 (T): 2.254 0.090 ----- 0.301 0.122 0.108 RESID 310 (A): 4.948 0.019 ----- 0.398 -0.246 -0.177 RESID 311 (P): ----- -0.309 ----- 0.226 0.210 ----- RESID 312 (N): 1.150 0.051 ----- 0.401 0.989 0.620 RESID 313 (G): -1.763 ----- ----- -0.358 ----- -0.182 RESID 314 (L): -1.267 -0.001 ----- -0.505 -0.626 0.300 RESID 315 (H): -2.267 0.100 ----- -0.690 -1.170 -1.082 RESID 316 (T): 0.654 ----- ----- ----- ----- -0.396 RESID 317 (R): -2.161 0.114 ----- 1.481 -0.551 0.216 RESID 318 (P): ----- 0.229 ----- -0.155 0.275 ----- RESID 319 (A): 1.595 -0.302 ----- 0.676 -0.426 0.104 RESID 320 (A): -0.909 -0.037 ----- 0.237 -0.596 0.462 RESID 321 (Q): -0.188 -0.092 ----- 0.291 -0.439 -0.305 RESID 322 (F): 2.004 -0.314 ----- 0.469 0.297 0.072 RESID 323 (V): -0.648 0.271 ----- -0.808 0.589 0.280 RESID 324 (K): 0.508 -0.112 ----- 0.305 0.497 -0.005 RESID 325 (E): -0.798 -0.102 ----- -0.141 -0.743 0.284 RESID 326 (A): 2.289 -0.156 ----- 0.287 0.400 0.769 RESID 327 (K): -3.189 -0.230 ----- 0.961 0.690 0.116 RESID 328 (G): 0.382 ----- ----- 0.292 ----- 0.084 RESID 329 (F): 1.072 -0.115 ----- 1.253 -0.218 -0.165 RESID 330 (T): 3.266 -0.148 ----- 0.534 0.184 1.989 RESID 331 (S): 1.754 0.170 ----- 1.287 1.593 1.134 RESID 332 (E): -0.278 -0.043 ----- -0.089 0.061 -0.216 RESID 333 (I): 3.387 0.082 ----- 0.646 0.415 0.597 RESID 334 (T): 3.080 -0.284 ----- 0.056 -0.010 0.833 RESID 335 (V): 1.121 -0.000 ----- 0.601 0.486 0.116 RESID 336 (T): -1.681 0.233 ----- -0.574 0.402 0.151 RESID 337 (S): -1.343 -0.095 ----- 0.306 0.702 0.246 RESID 338 (N): 1.835 -0.025 ----- 0.272 -0.138 0.476 RESID 339 (G): 0.204 ----- ----- 0.121 ----- 0.007 RESID 340 (K): 2.765 -0.004 ----- -0.034 0.096 0.294 RESID 341 (S): -0.414 0.051 ----- 0.061 0.540 -0.076 RESID 342 (A): 0.029 -0.211 ----- -0.013 1.164 0.273 RESID 343 (S): -2.089 0.009 ----- -0.410 -0.111 -0.659 RESID 344 (A): -3.282 -0.172 ----- -1.383 1.311 -0.438 RESID 345 (K): -6.892 -0.179 ----- 0.151 0.260 -0.046 RESID 346 (S): -0.912 0.345 ----- -1.572 0.446 -0.473 RESID 347 (L): 3.176 -0.135 ----- -1.843 0.146 0.086 RESID 348 (F): -0.870 -0.029 ----- -0.800 0.582 -0.092 RESID 349 (K): -1.269 0.054 ----- -0.723 0.021 -0.057 RESID 350 (L): 5.556 -0.304 ----- 0.625 0.838 0.634 RESID 351 (Q): -4.752 -0.020 ----- 0.779 0.584 0.009 RESID 352 (T): 0.328 ----- ----- 0.896 1.027 -0.020 RESID 353 (L): -0.455 -0.268 ----- 1.256 -0.884 0.185 RESID 354 (G): 0.430 ----- ----- 1.890 ----- 0.056 RESID 355 (L): 1.297 -0.401 ----- 0.604 0.435 0.315 RESID 356 (T): -1.119 -0.178 ----- 0.233 0.541 -0.374 RESID 357 (Q): 1.434 -0.249 ----- 0.909 -0.983 0.192 RESID 358 (G): 1.037 ----- ----- -0.355 ----- -0.054 RESID 359 (T): 1.090 -0.314 ----- 0.648 -0.590 0.335 RESID 360 (V): 1.650 -0.094 ----- 0.139 -0.562 0.082 RESID 361 (V): 1.266 0.101 ----- -0.048 0.400 0.212 RESID 362 (T): -0.391 0.047 ----- -0.195 0.007 0.510 RESID 363 (I): 0.812 -0.119 ----- 0.475 -0.567 0.242 RESID 364 (S): -0.990 -0.037 ----- -0.746 -0.442 0.336 RESID 365 (A): 1.363 0.214 ----- -0.247 1.929 0.107 RESID 366 (E): -1.563 0.291 ----- -0.867 0.442 -0.062 RESID 367 (G): 5.879 ----- ----- -0.511 ----- 1.656 RESID 368 (E): -0.771 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.907 0.112 ----- -1.481 0.433 -0.540 RESID 370 (E): -3.265 -0.057 ----- -0.142 -1.260 -0.780 RESID 371 (Q): 2.361 -0.783 ----- 0.333 -0.547 -0.834 RESID 372 (K): -2.070 -0.468 ----- -0.739 0.224 -0.357 RESID 373 (A): 0.035 -0.534 ----- -0.752 0.551 0.523 RESID 374 (V): -1.243 -0.299 ----- 0.426 0.518 -0.275 RESID 375 (E): -2.892 -0.218 ----- 0.161 -0.086 -0.279 RESID 376 (H): 1.237 -0.222 ----- 1.013 2.170 -0.166 RESID 377 (L): -0.849 -0.333 ----- -0.014 -1.256 -0.220 RESID 378 (V): 0.409 -0.043 ----- -0.418 -0.183 0.466 RESID 379 (K): 0.740 -0.062 ----- -0.300 -0.395 -0.173 RESID 380 (L): -2.044 -0.282 ----- -0.723 0.016 -0.551 RESID 381 (M): -1.083 -0.019 ----- -0.199 1.261 -0.321 RESID 382 (A): -0.837 0.046 ----- -0.210 0.049 0.010 RESID 383 (E): -0.878 0.146 ----- -0.863 0.472 0.162 RESID 384 (L): 0.593 0.072 ----- 0.637 1.486 -0.552 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 80 Average Difference: -0.114 +/- 2.123 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 77 Average Difference: 0.070 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.693 ppm Count: 82 Average Difference: -0.054 +/- 0.696 ppm DATA CS_STAT_INFO CB RMS: 0.714 ppm Count: 76 Average Difference: -0.161 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 80 Average Difference: -0.080 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.906 -0.468 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.386 0.866 RESID 303 (Q): HA 5.706 5.706 5.062 0.644 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.770 -0.091 RESID 303 (Q): H 7.661 7.661 7.742 -0.082 RESID 304 (Q): N 119.696 119.696 117.440 2.256 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.693 0.993 RESID 304 (Q): CB 34.664 34.664 33.611 1.054 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.667 0.910 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.139 -0.105 RESID 305 (E): CB 32.232 32.232 31.964 0.268 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.815 -0.616 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.099 0.280 RESID 306 (V): CB 35.210 35.210 35.254 -0.044 RESID 306 (V): H 9.312 9.312 8.445 0.867 RESID 307 (T): N 123.431 123.431 123.153 0.278 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.512 -0.493 RESID 307 (T): CB 69.679 69.679 69.726 -0.047 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.473 -0.189 RESID 308 (I): HA 3.908 3.908 4.147 -0.239 RESID 308 (I): CA 62.003 62.003 61.403 0.600 RESID 308 (I): CB 37.381 37.381 37.949 -0.568 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.441 2.247 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.234 0.292 RESID 309 (T): CB 69.465 69.465 69.340 0.125 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 126.328 4.939 RESID 310 (A): HA 4.475 4.475 4.455 0.020 RESID 310 (A): CA 50.974 50.974 50.574 0.400 RESID 310 (A): CB 18.213 18.213 18.457 -0.244 RESID 310 (A): H 7.615 7.615 7.793 -0.178 RESID 311 (P): HA 4.130 4.130 4.324 -0.194 RESID 311 (P): CA 65.305 65.305 65.474 -0.169 RESID 311 (P): CB 32.111 32.111 31.804 0.307 RESID 312 (N): N 115.324 115.324 113.001 2.323 RESID 312 (N): HA 4.829 4.829 4.715 0.114 RESID 312 (N): CA 52.752 52.752 51.835 0.917 RESID 312 (N): CB 38.738 38.738 37.393 1.345 RESID 312 (N): H 8.863 8.863 8.133 0.730 RESID 313 (G): N 107.372 107.372 109.324 -1.952 RESID 313 (G): CA 45.182 45.182 45.692 -0.510 RESID 313 (G): H 8.028 8.028 8.172 -0.144 RESID 314 (L): N 124.337 124.337 125.243 -0.906 RESID 314 (L): HA 4.453 4.453 4.454 -0.001 RESID 314 (L): CA 53.395 53.395 53.950 -0.555 RESID 314 (L): CB 40.823 40.823 40.986 -0.163 RESID 314 (L): H 8.270 8.270 8.019 0.251 RESID 315 (H): N 120.117 120.117 122.551 -2.434 RESID 315 (H): HA 4.744 4.744 4.673 0.071 RESID 315 (H): CA 54.680 54.680 55.407 -0.727 RESID 315 (H): CB 29.646 29.646 30.999 -1.353 RESID 315 (H): H 6.735 6.735 7.815 -1.080 RESID 316 (T): N 114.368 114.368 113.037 1.331 RESID 316 (T): H 8.220 8.220 8.598 -0.378 RESID 317 (R): N 118.975 118.975 121.233 -2.258 RESID 317 (R): HA 4.309 4.309 4.164 0.145 RESID 317 (R): CA 61.555 61.555 60.770 0.785 RESID 317 (R): CB 27.405 27.405 28.332 -0.927 RESID 317 (R): H 8.604 8.604 8.378 0.226 RESID 318 (P): HA 4.483 4.483 4.265 0.218 RESID 318 (P): CA 65.177 65.177 65.212 -0.035 RESID 318 (P): CB 31.262 31.262 31.066 0.196 RESID 319 (A): N 122.386 122.386 120.758 1.628 RESID 319 (A): HA 3.798 3.798 4.086 -0.288 RESID 319 (A): CA 55.718 55.718 55.029 0.689 RESID 319 (A): CB 17.611 17.611 18.013 -0.402 RESID 319 (A): H 8.404 8.404 8.238 0.166 RESID 320 (A): N 120.093 120.093 120.939 -0.846 RESID 320 (A): HA 4.010 4.010 4.007 0.003 RESID 320 (A): CA 55.198 55.198 54.927 0.271 RESID 320 (A): CB 17.559 17.559 18.140 -0.581 RESID 320 (A): H 8.378 8.378 7.818 0.560 RESID 321 (Q): N 119.279 119.279 119.486 -0.207 RESID 321 (Q): HA 3.962 3.962 4.042 -0.080 RESID 321 (Q): CA 59.094 59.094 58.790 0.304 RESID 321 (Q): CB 28.365 28.365 28.780 -0.415 RESID 321 (Q): H 7.534 7.534 7.817 -0.283 RESID 322 (F): N 122.582 122.582 120.833 1.749 RESID 322 (F): HA 3.879 3.879 4.202 -0.323 RESID 322 (F): CA 62.156 62.156 61.533 0.623 RESID 322 (F): CB 39.426 39.426 39.228 0.198 RESID 322 (F): H 8.497 8.497 8.421 0.076 RESID 323 (V): N 120.113 120.113 120.224 -0.111 RESID 323 (V): HA 4.131 4.131 3.807 0.324 RESID 323 (V): CA 65.234 65.234 66.724 -1.490 RESID 323 (V): CB 32.112 32.112 31.401 0.711 RESID 323 (V): H 8.447 8.447 8.174 0.273 RESID 324 (K): N 119.928 119.928 119.454 0.474 RESID 324 (K): HA 3.805 3.805 3.923 -0.118 RESID 324 (K): CA 60.199 60.199 59.928 0.271 RESID 324 (K): CB 32.690 32.690 32.147 0.543 RESID 324 (K): H 7.942 7.942 7.970 -0.028 RESID 325 (E): N 118.058 118.058 118.906 -0.848 RESID 325 (E): HA 3.942 3.942 4.036 -0.094 RESID 325 (E): CA 58.829 58.829 58.943 -0.114 RESID 325 (E): CB 28.983 28.983 29.725 -0.742 RESID 325 (E): H 8.029 8.029 7.737 0.292 RESID 326 (A): N 125.662 125.662 123.371 2.291 RESID 326 (A): HA 3.930 3.930 4.082 -0.152 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.061 0.776 RESID 327 (K): N 113.329 113.329 116.536 -3.207 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.199 0.962 RESID 327 (K): CB 32.983 32.983 32.293 0.690 RESID 327 (K): H 8.036 8.036 7.914 0.122 RESID 328 (G): N 106.572 106.572 106.178 0.394 RESID 328 (G): CA 45.161 45.161 44.867 0.294 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.470 1.071 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.174 1.260 RESID 329 (F): CB 40.300 40.300 40.518 -0.218 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.389 3.260 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.510 0.532 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.144 1.755 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.068 1.288 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.268 -0.269 RESID 332 (E): HA 4.402 4.402 4.448 -0.046 RESID 332 (E): CA 56.062 56.062 56.151 -0.089 RESID 332 (E): CB 30.160 30.160 30.105 0.055 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.498 3.408 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.558 0.411 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.873 3.096 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.558 -0.021 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.835 1.143 RESID 335 (V): HA 4.851 4.851 4.851 0.000 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.972 0.477 RESID 335 (V): H 9.304 9.304 9.183 0.121 RESID 336 (T): N 123.085 123.085 124.762 -1.677 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.548 -0.575 RESID 336 (T): CB 71.058 71.058 70.658 0.400 RESID 336 (T): H 8.966 8.966 8.813 0.153 RESID 337 (S): N 119.881 119.881 121.220 -1.339 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.321 0.307 RESID 337 (S): CB 65.239 65.239 64.541 0.698 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.818 1.831 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.991 0.271 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.762 0.207 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.652 0.006 RESID 340 (K): N 124.053 124.053 121.286 2.767 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.114 0.093 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.833 -0.421 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.077 0.543 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.275 0.024 RESID 342 (A): HA 4.559 4.559 4.769 -0.210 RESID 342 (A): CA 51.170 51.170 51.177 -0.007 RESID 342 (A): CB 23.722 23.722 22.557 1.165 RESID 342 (A): H 9.161 9.161 8.889 0.272 RESID 343 (S): N 114.489 114.489 116.567 -2.078 RESID 343 (S): HA 4.789 4.789 4.779 0.010 RESID 343 (S): CA 57.203 57.203 57.615 -0.412 RESID 343 (S): CB 64.046 64.046 64.151 -0.105 RESID 343 (S): H 8.219 8.219 8.880 -0.661 RESID 344 (A): N 127.163 127.163 130.457 -3.294 RESID 344 (A): HA 4.189 4.189 4.352 -0.163 RESID 344 (A): CA 52.658 52.658 54.038 -1.379 RESID 344 (A): CB 20.200 20.200 18.885 1.315 RESID 344 (A): H 8.415 8.415 8.851 -0.436 RESID 345 (K): N 108.619 108.619 116.416 -7.797 RESID 345 (K): HA 4.311 4.311 4.489 -0.178 RESID 345 (K): CA 55.802 55.802 55.441 0.361 RESID 345 (K): CB 33.148 33.148 32.703 0.445 RESID 345 (K): H 7.687 7.687 7.827 -0.140 RESID 346 (S): N 114.697 114.697 114.377 0.320 RESID 346 (S): HA 5.110 5.110 4.810 0.300 RESID 346 (S): CA 55.051 55.051 56.524 -1.473 RESID 346 (S): CB 64.795 64.795 64.420 0.375 RESID 346 (S): H 7.188 7.188 7.674 -0.486 RESID 347 (L): N 131.759 131.759 128.546 3.213 RESID 347 (L): HA 4.020 4.020 4.065 -0.045 RESID 347 (L): CA 55.832 55.832 57.594 -1.762 RESID 347 (L): CB 42.283 42.283 41.965 0.318 RESID 347 (L): H 8.980 8.980 8.789 0.191 RESID 348 (F): N 116.329 116.329 117.001 -0.672 RESID 348 (F): HA 4.104 4.104 4.123 -0.019 RESID 348 (F): CA 60.981 60.981 61.667 -0.686 RESID 348 (F): CB 39.005 39.005 38.393 0.612 RESID 348 (F): H 8.385 8.385 8.044 0.341 RESID 349 (K): N 117.450 117.450 118.812 -1.362 RESID 349 (K): HA 4.246 4.246 4.203 0.043 RESID 349 (K): CA 57.658 57.658 58.353 -0.695 RESID 349 (K): CB 31.969 31.969 31.978 -0.009 RESID 349 (K): H 7.833 7.833 7.898 -0.065 RESID 350 (L): N 125.234 125.234 120.335 4.899 RESID 350 (L): HA 3.736 3.736 4.041 -0.305 RESID 350 (L): CA 58.666 58.666 57.833 0.833 RESID 350 (L): CB 42.628 42.628 41.837 0.791 RESID 350 (L): H 8.670 8.670 8.024 0.646 RESID 351 (Q): N 112.289 112.289 116.998 -4.709 RESID 351 (Q): HA 4.099 4.099 4.127 -0.028 RESID 351 (Q): CA 58.238 58.238 57.482 0.756 RESID 351 (Q): CB 28.978 28.978 28.569 0.409 RESID 351 (Q): H 7.867 7.867 7.815 0.052 RESID 352 (T): N 110.209 110.209 108.569 1.640 RESID 352 (T): CA 63.555 63.555 62.494 1.061 RESID 352 (T): CB 70.209 70.209 69.368 0.841 RESID 352 (T): H 7.570 7.570 7.573 -0.003 RESID 353 (L): N 121.706 121.706 122.541 -0.835 RESID 353 (L): HA 4.220 4.220 4.509 -0.289 RESID 353 (L): CA 55.049 55.049 53.831 1.218 RESID 353 (L): CB 42.437 42.437 43.402 -0.965 RESID 353 (L): H 7.516 7.516 7.299 0.217 RESID 354 (G): N 108.885 108.885 108.455 0.430 RESID 354 (G): CA 46.778 46.778 44.892 1.886 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.678 1.364 RESID 355 (L): HA 4.289 4.289 4.685 -0.396 RESID 355 (L): CA 53.624 53.624 53.042 0.582 RESID 355 (L): CB 41.233 41.233 40.993 0.240 RESID 355 (L): H 8.504 8.504 8.163 0.341 RESID 356 (T): N 110.927 110.927 112.797 -1.870 RESID 356 (T): HA 4.220 4.220 4.412 -0.192 RESID 356 (T): CA 60.623 60.623 59.885 0.738 RESID 356 (T): CB 70.600 70.600 70.152 0.448 RESID 356 (T): H 7.201 7.201 7.577 -0.376 RESID 357 (Q): N 123.061 123.061 121.885 1.176 RESID 357 (Q): HA 3.619 3.619 3.873 -0.254 RESID 357 (Q): CA 58.575 58.575 57.636 0.938 RESID 357 (Q): CB 27.945 27.945 28.941 -0.996 RESID 357 (Q): H 8.957 8.957 8.787 0.170 RESID 358 (G): N 116.728 116.728 115.727 1.001 RESID 358 (G): CA 44.650 44.650 45.012 -0.362 RESID 358 (G): H 9.321 9.321 9.376 -0.055 RESID 359 (T): N 119.525 119.525 118.431 1.094 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.728 0.644 RESID 359 (T): CB 69.436 69.436 70.023 -0.587 RESID 359 (T): H 7.904 7.904 7.569 0.335 RESID 360 (V): N 128.880 128.880 127.232 1.648 RESID 360 (V): HA 4.441 4.441 4.534 -0.093 RESID 360 (V): CA 62.348 62.348 62.210 0.138 RESID 360 (V): CB 31.958 31.958 32.521 -0.563 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.504 1.274 RESID 361 (V): HA 5.050 5.050 4.950 0.100 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.977 0.401 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.861 -0.394 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.699 -0.192 RESID 362 (T): CB 70.097 70.097 70.087 0.010 RESID 362 (T): H 8.869 8.869 8.357 0.512 RESID 363 (I): N 129.932 129.932 129.124 0.808 RESID 363 (I): HA 4.801 4.801 4.918 -0.117 RESID 363 (I): CA 60.684 60.684 60.210 0.474 RESID 363 (I): CB 38.474 38.474 39.037 -0.563 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.837 -0.990 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.404 -0.444 RESID 364 (S): H 9.103 9.103 8.766 0.337 RESID 365 (A): N 124.759 124.759 123.381 1.378 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.492 -0.249 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.158 -1.554 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.116 -0.872 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.531 5.878 RESID 367 (G): CA 45.217 45.217 45.727 -0.510 RESID 367 (G): H 10.228 10.228 8.571 1.657 RESID 368 (E): N 119.517 119.517 120.293 -0.776 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.413 -0.034 RESID 368 (E): CB 29.036 29.036 29.919 -0.883 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.744 -1.908 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.447 -1.482 RESID 369 (D): CB 39.826 39.826 39.392 0.434 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.293 -3.264 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.934 -0.142 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.031 2.361 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.435 -0.548 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.647 -2.065 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.246 -0.736 RESID 372 (K): CB 32.332 32.332 32.108 0.225 RESID 372 (K): H 7.551 7.551 7.906 -0.355 RESID 373 (A): N 121.561 121.561 121.531 0.030 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.638 -0.752 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.847 0.522 RESID 374 (V): N 116.556 116.556 117.796 -1.240 RESID 374 (V): HA 3.231 3.231 3.529 -0.298 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.522 -0.275 RESID 375 (E): N 117.148 117.148 120.042 -2.894 RESID 375 (E): HA 3.805 3.805 4.022 -0.217 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.546 -0.279 RESID 376 (H): N 119.206 119.206 117.969 1.237 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.031 1.015 RESID 376 (H): CB 32.449 32.449 30.276 2.173 RESID 376 (H): H 8.224 8.224 8.392 -0.168 RESID 377 (L): N 119.809 119.809 120.650 -0.841 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.555 -0.008 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.092 0.409 RESID 378 (V): HA 3.557 3.557 3.598 -0.041 RESID 378 (V): CA 66.947 66.947 67.363 -0.416 RESID 378 (V): CB 31.578 31.578 31.761 -0.183 RESID 378 (V): H 8.946 8.946 8.481 0.465 RESID 379 (K): N 121.449 121.449 120.709 0.740 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.735 -0.298 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.172 RESID 380 (L): N 119.535 119.535 121.580 -2.045 RESID 380 (L): HA 4.002 4.002 4.282 -0.280 RESID 380 (L): CA 57.488 57.488 58.208 -0.720 RESID 380 (L): CB 42.194 42.194 42.173 0.021 RESID 380 (L): H 7.826 7.826 8.375 -0.549 RESID 381 (M): N 116.889 116.889 117.972 -1.083 RESID 381 (M): HA 3.995 3.995 4.010 -0.015 RESID 381 (M): CA 58.773 58.773 58.972 -0.200 RESID 381 (M): CB 33.840 33.840 32.575 1.265 RESID 381 (M): H 7.990 7.990 8.307 -0.317 RESID 382 (A): N 118.929 118.929 119.764 -0.835 RESID 382 (A): HA 4.282 4.282 4.234 0.048 RESID 382 (A): CA 53.670 53.670 53.884 -0.214 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.646 0.013 RESID 383 (E): N 117.106 117.106 117.974 -0.868 RESID 383 (E): HA 4.403 4.403 4.254 0.149 RESID 383 (E): CA 56.005 56.005 56.872 -0.867 RESID 383 (E): CB 30.784 30.784 30.314 0.470 RESID 383 (E): H 7.823 7.823 7.661 0.162 RESID 384 (L): N 122.297 122.297 123.646 -1.349 RESID 384 (L): HA 4.239 4.239 4.141 0.098 RESID 384 (L): CA 56.000 56.000 55.490 0.510 RESID 384 (L): CB 43.082 43.082 41.708 1.374 RESID 384 (L): H 7.236 7.236 7.741 -0.505 N HA C CA CB H RESID 303 (Q): 0.866 0.644 ----- -0.071 -0.091 -0.082 RESID 304 (Q): 2.256 -0.168 ----- 0.993 1.054 -0.092 RESID 305 (E): 0.910 -0.030 ----- -0.105 0.268 -0.208 RESID 306 (V): -0.616 -0.003 ----- 0.280 -0.044 0.867 RESID 307 (T): 0.278 -0.003 ----- -0.493 -0.047 -0.014 RESID 308 (I): -0.189 -0.239 ----- 0.600 -0.568 -0.053 RESID 309 (T): 2.247 0.091 ----- 0.292 0.125 0.107 RESID 310 (A): 4.939 0.020 ----- 0.400 -0.244 -0.178 RESID 311 (P): ----- -0.194 ----- -0.169 0.307 ----- RESID 312 (N): 2.323 0.114 ----- 0.917 1.345 0.730 RESID 313 (G): -1.952 ----- ----- -0.510 ----- -0.144 RESID 314 (L): -0.906 -0.001 ----- -0.555 -0.163 0.251 RESID 315 (H): -2.434 0.071 ----- -0.727 -1.353 -1.080 RESID 316 (T): 1.331 ----- ----- ----- ----- -0.378 RESID 317 (R): -2.258 0.145 ----- 0.785 -0.927 0.226 RESID 318 (P): ----- 0.218 ----- -0.035 0.196 ----- RESID 319 (A): 1.628 -0.288 ----- 0.689 -0.402 0.166 RESID 320 (A): -0.846 0.003 ----- 0.271 -0.581 0.560 RESID 321 (Q): -0.207 -0.080 ----- 0.304 -0.415 -0.283 RESID 322 (F): 1.749 -0.323 ----- 0.623 0.198 0.076 RESID 323 (V): -0.111 0.324 ----- -1.490 0.711 0.273 RESID 324 (K): 0.474 -0.118 ----- 0.271 0.543 -0.028 RESID 325 (E): -0.848 -0.094 ----- -0.114 -0.742 0.292 RESID 326 (A): 2.291 -0.152 ----- 0.292 0.408 0.776 RESID 327 (K): -3.207 -0.229 ----- 0.962 0.690 0.122 RESID 328 (G): 0.394 ----- ----- 0.294 ----- 0.088 RESID 329 (F): 1.071 -0.115 ----- 1.260 -0.218 -0.164 RESID 330 (T): 3.260 -0.149 ----- 0.532 0.184 1.987 RESID 331 (S): 1.755 0.168 ----- 1.288 1.592 1.133 RESID 332 (E): -0.269 -0.046 ----- -0.089 0.055 -0.217 RESID 333 (I): 3.408 0.083 ----- 0.646 0.411 0.597 RESID 334 (T): 3.096 -0.283 ----- 0.057 -0.021 0.834 RESID 335 (V): 1.143 0.000 ----- 0.605 0.477 0.121 RESID 336 (T): -1.677 0.233 ----- -0.575 0.400 0.153 RESID 337 (S): -1.339 -0.096 ----- 0.307 0.698 0.245 RESID 338 (N): 1.831 -0.025 ----- 0.271 -0.139 0.475 RESID 339 (G): 0.207 ----- ----- 0.121 ----- 0.006 RESID 340 (K): 2.767 -0.005 ----- -0.033 0.093 0.294 RESID 341 (S): -0.421 0.052 ----- 0.059 0.543 -0.077 RESID 342 (A): 0.024 -0.210 ----- -0.007 1.165 0.272 RESID 343 (S): -2.078 0.010 ----- -0.412 -0.105 -0.661 RESID 344 (A): -3.294 -0.163 ----- -1.379 1.315 -0.436 RESID 345 (K): -7.797 -0.178 ----- 0.361 0.445 -0.140 RESID 346 (S): 0.320 0.300 ----- -1.473 0.375 -0.486 RESID 347 (L): 3.213 -0.045 ----- -1.762 0.318 0.191 RESID 348 (F): -0.672 -0.019 ----- -0.686 0.612 0.341 RESID 349 (K): -1.362 0.043 ----- -0.695 -0.009 -0.065 RESID 350 (L): 4.899 -0.305 ----- 0.833 0.791 0.646 RESID 351 (Q): -4.709 -0.028 ----- 0.756 0.409 0.052 RESID 352 (T): 1.640 ----- ----- 1.061 0.841 -0.003 RESID 353 (L): -0.835 -0.289 ----- 1.218 -0.965 0.217 RESID 354 (G): 0.430 ----- ----- 1.886 ----- 0.054 RESID 355 (L): 1.364 -0.396 ----- 0.582 0.240 0.341 RESID 356 (T): -1.870 -0.192 ----- 0.738 0.448 -0.376 RESID 357 (Q): 1.176 -0.254 ----- 0.938 -0.996 0.170 RESID 358 (G): 1.001 ----- ----- -0.362 ----- -0.055 RESID 359 (T): 1.094 -0.314 ----- 0.644 -0.587 0.335 RESID 360 (V): 1.648 -0.093 ----- 0.138 -0.563 0.083 RESID 361 (V): 1.274 0.100 ----- -0.047 0.401 0.214 RESID 362 (T): -0.394 0.047 ----- -0.192 0.010 0.512 RESID 363 (I): 0.808 -0.117 ----- 0.474 -0.563 0.247 RESID 364 (S): -0.990 -0.036 ----- -0.746 -0.444 0.337 RESID 365 (A): 1.378 0.215 ----- -0.249 1.928 0.107 RESID 366 (E): -1.554 0.292 ----- -0.872 0.440 -0.061 RESID 367 (G): 5.878 ----- ----- -0.510 ----- 1.657 RESID 368 (E): -0.776 -0.108 ----- -0.034 -0.883 0.237 RESID 369 (D): -1.908 0.112 ----- -1.482 0.434 -0.540 RESID 370 (E): -3.264 -0.057 ----- -0.142 -1.260 -0.780 RESID 371 (Q): 2.361 -0.782 ----- 0.332 -0.548 -0.834 RESID 372 (K): -2.065 -0.468 ----- -0.736 0.225 -0.355 RESID 373 (A): 0.030 -0.533 ----- -0.752 0.551 0.522 RESID 374 (V): -1.240 -0.298 ----- 0.428 0.519 -0.275 RESID 375 (E): -2.894 -0.217 ----- 0.162 -0.085 -0.279 RESID 376 (H): 1.237 -0.219 ----- 1.015 2.173 -0.168 RESID 377 (L): -0.841 -0.331 ----- -0.008 -1.254 -0.216 RESID 378 (V): 0.409 -0.041 ----- -0.416 -0.183 0.465 RESID 379 (K): 0.740 -0.060 ----- -0.298 -0.394 -0.172 RESID 380 (L): -2.045 -0.280 ----- -0.720 0.021 -0.549 RESID 381 (M): -1.083 -0.015 ----- -0.200 1.265 -0.317 RESID 382 (A): -0.835 0.048 ----- -0.214 0.051 0.013 RESID 383 (E): -0.868 0.149 ----- -0.867 0.470 0.162 RESID 384 (L): -1.349 0.098 ----- 0.510 1.374 -0.505 DATA CS_STAT_INFO N RMS: 2.163 ppm Count: 80 Average Difference: -0.114 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 77 Average Difference: 0.065 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.704 ppm Count: 82 Average Difference: -0.055 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 0.722 ppm Count: 76 Average Difference: -0.158 +/- 0.709 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 80 Average Difference: -0.091 +/- 0.485 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 5.007 -0.244 RESID 302 (F): CA 57.438 57.438 57.318 0.120 RESID 302 (F): CB 42.911 42.911 43.115 -0.204 RESID 303 (Q): N 123.252 123.252 122.370 0.882 RESID 303 (Q): HA 5.706 5.706 5.060 0.646 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.768 -0.089 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.440 2.256 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.693 0.993 RESID 304 (Q): CB 34.664 34.664 33.610 1.054 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.666 0.911 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.138 -0.104 RESID 305 (E): CB 32.232 32.232 31.963 0.268 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.807 -0.608 RESID 306 (V): HA 4.509 4.509 4.510 -0.001 RESID 306 (V): CA 60.379 60.379 60.097 0.282 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.441 0.871 RESID 307 (T): N 123.431 123.431 123.151 0.280 RESID 307 (T): HA 4.824 4.824 4.828 -0.004 RESID 307 (T): CA 62.019 62.019 62.514 -0.495 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.489 -0.205 RESID 308 (I): HA 3.908 3.908 4.144 -0.236 RESID 308 (I): CA 62.003 62.003 61.406 0.597 RESID 308 (I): CB 37.381 37.381 37.943 -0.562 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.443 2.245 RESID 309 (T): HA 4.486 4.486 4.398 0.088 RESID 309 (T): CA 61.526 61.526 61.240 0.286 RESID 309 (T): CB 69.465 69.465 69.342 0.123 RESID 309 (T): H 8.530 8.530 8.423 0.107 RESID 310 (A): N 131.267 131.267 125.978 5.289 RESID 310 (A): HA 4.475 4.475 4.533 -0.058 RESID 310 (A): CA 50.974 50.974 50.427 0.547 RESID 310 (A): CB 18.213 18.213 18.757 -0.544 RESID 310 (A): H 7.615 7.615 7.835 -0.220 RESID 311 (P): HA 4.130 4.130 4.299 -0.169 RESID 311 (P): CA 65.305 65.305 65.586 -0.281 RESID 311 (P): CB 32.111 32.111 31.873 0.238 RESID 312 (N): N 115.324 115.324 113.631 1.693 RESID 312 (N): HA 4.829 4.829 4.804 0.025 RESID 312 (N): CA 52.752 52.752 52.072 0.680 RESID 312 (N): CB 38.738 38.738 38.925 -0.187 RESID 312 (N): H 8.863 8.863 8.314 0.549 RESID 313 (G): N 107.372 107.372 109.052 -1.680 RESID 313 (G): CA 45.182 45.182 45.525 -0.343 RESID 313 (G): H 8.028 8.028 8.250 -0.222 RESID 314 (L): N 124.337 124.337 125.696 -1.359 RESID 314 (L): HA 4.453 4.453 4.297 0.156 RESID 314 (L): CA 53.395 53.395 53.790 -0.395 RESID 314 (L): CB 40.823 40.823 41.046 -0.223 RESID 314 (L): H 8.270 8.270 7.913 0.357 RESID 315 (H): N 120.117 120.117 120.074 0.043 RESID 315 (H): HA 4.744 4.744 4.574 0.170 RESID 315 (H): CA 54.680 54.680 55.156 -0.476 RESID 315 (H): CB 29.646 29.646 29.908 -0.262 RESID 315 (H): H 6.735 6.735 7.488 -0.753 RESID 316 (T): N 114.368 114.368 112.597 1.771 RESID 316 (T): H 8.220 8.220 8.500 -0.280 RESID 317 (R): N 118.975 118.975 120.986 -2.011 RESID 317 (R): HA 4.309 4.309 4.243 0.066 RESID 317 (R): CA 61.555 61.555 60.213 1.342 RESID 317 (R): CB 27.405 27.405 28.327 -0.922 RESID 317 (R): H 8.604 8.604 8.895 -0.291 RESID 318 (P): HA 4.483 4.483 4.333 0.150 RESID 318 (P): CA 65.177 65.177 65.226 -0.049 RESID 318 (P): CB 31.262 31.262 30.868 0.394 RESID 319 (A): N 122.386 122.386 120.840 1.546 RESID 319 (A): HA 3.798 3.798 4.090 -0.292 RESID 319 (A): CA 55.718 55.718 55.039 0.679 RESID 319 (A): CB 17.611 17.611 18.035 -0.424 RESID 319 (A): H 8.404 8.404 8.239 0.165 RESID 320 (A): N 120.093 120.093 120.991 -0.898 RESID 320 (A): HA 4.010 4.010 4.029 -0.019 RESID 320 (A): CA 55.198 55.198 54.951 0.247 RESID 320 (A): CB 17.559 17.559 18.165 -0.606 RESID 320 (A): H 8.378 8.378 7.891 0.487 RESID 321 (Q): N 119.279 119.279 119.511 -0.232 RESID 321 (Q): HA 3.962 3.962 4.050 -0.088 RESID 321 (Q): CA 59.094 59.094 58.807 0.287 RESID 321 (Q): CB 28.365 28.365 28.788 -0.423 RESID 321 (Q): H 7.534 7.534 7.872 -0.338 RESID 322 (F): N 122.582 122.582 120.827 1.755 RESID 322 (F): HA 3.879 3.879 4.199 -0.320 RESID 322 (F): CA 62.156 62.156 61.541 0.615 RESID 322 (F): CB 39.426 39.426 39.221 0.204 RESID 322 (F): H 8.497 8.497 8.429 0.068 RESID 323 (V): N 120.113 120.113 120.220 -0.107 RESID 323 (V): HA 4.131 4.131 3.818 0.313 RESID 323 (V): CA 65.234 65.234 66.661 -1.427 RESID 323 (V): CB 32.112 32.112 31.384 0.728 RESID 323 (V): H 8.447 8.447 8.183 0.264 RESID 324 (K): N 119.928 119.928 119.488 0.440 RESID 324 (K): HA 3.805 3.805 3.928 -0.123 RESID 324 (K): CA 60.199 60.199 59.943 0.256 RESID 324 (K): CB 32.690 32.690 32.156 0.534 RESID 324 (K): H 7.942 7.942 7.977 -0.035 RESID 325 (E): N 118.058 118.058 118.896 -0.838 RESID 325 (E): HA 3.942 3.942 4.037 -0.095 RESID 325 (E): CA 58.829 58.829 58.951 -0.122 RESID 325 (E): CB 28.983 28.983 29.725 -0.742 RESID 325 (E): H 8.029 8.029 7.740 0.289 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.083 -0.153 RESID 326 (A): CA 55.533 55.533 55.242 0.291 RESID 326 (A): CB 18.578 18.578 18.173 0.405 RESID 326 (A): H 8.837 8.837 8.062 0.775 RESID 327 (K): N 113.329 113.329 116.528 -3.199 RESID 327 (K): HA 3.880 3.880 4.111 -0.231 RESID 327 (K): CA 59.161 59.161 58.199 0.962 RESID 327 (K): CB 32.983 32.983 32.294 0.689 RESID 327 (K): H 8.036 8.036 7.917 0.119 RESID 328 (G): N 106.572 106.572 106.180 0.392 RESID 328 (G): CA 45.161 45.161 44.863 0.298 RESID 328 (G): H 7.541 7.541 7.454 0.087 RESID 329 (F): N 120.541 120.541 119.477 1.064 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.179 1.255 RESID 329 (F): CB 40.300 40.300 40.507 -0.207 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.385 3.264 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.506 0.536 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.146 1.753 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.069 1.288 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.273 -0.274 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.153 -0.091 RESID 332 (E): CB 30.160 30.160 30.101 0.059 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.516 3.390 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.869 0.644 RESID 333 (I): CB 41.969 41.969 41.556 0.413 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.887 3.082 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.300 0.059 RESID 334 (T): CB 71.537 71.537 71.552 -0.015 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.832 1.146 RESID 335 (V): HA 4.851 4.851 4.850 0.001 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.974 0.475 RESID 335 (V): H 9.304 9.304 9.184 0.119 RESID 336 (T): N 123.085 123.085 124.756 -1.671 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.546 -0.573 RESID 336 (T): CB 71.058 71.058 70.659 0.399 RESID 336 (T): H 8.966 8.966 8.812 0.154 RESID 337 (S): N 119.881 119.881 121.218 -1.337 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.539 0.700 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.813 1.836 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.993 0.269 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.370 0.124 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.295 2.758 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.108 0.099 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.845 -0.433 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.950 0.059 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.268 0.031 RESID 342 (A): HA 4.559 4.559 4.623 -0.064 RESID 342 (A): CA 51.170 51.170 51.282 -0.112 RESID 342 (A): CB 23.722 23.722 21.691 2.031 RESID 342 (A): H 9.161 9.161 8.824 0.337 RESID 343 (S): N 114.489 114.489 116.500 -2.011 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.427 -1.224 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.451 -3.288 RESID 344 (A): HA 4.189 4.189 4.356 -0.167 RESID 344 (A): CA 52.658 52.658 54.028 -1.370 RESID 344 (A): CB 20.200 20.200 18.889 1.311 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 115.705 -7.086 RESID 345 (K): HA 4.311 4.311 4.476 -0.165 RESID 345 (K): CA 55.802 55.802 55.951 -0.149 RESID 345 (K): CB 33.148 33.148 32.876 0.272 RESID 345 (K): H 7.687 7.687 7.650 0.037 RESID 346 (S): N 114.697 114.697 116.523 -1.826 RESID 346 (S): HA 5.110 5.110 4.744 0.366 RESID 346 (S): CA 55.051 55.051 56.441 -1.390 RESID 346 (S): CB 64.795 64.795 64.021 0.774 RESID 346 (S): H 7.188 7.188 7.531 -0.343 RESID 347 (L): N 131.759 131.759 130.822 0.937 RESID 347 (L): HA 4.020 4.020 4.137 -0.117 RESID 347 (L): CA 55.832 55.832 57.480 -1.648 RESID 347 (L): CB 42.283 42.283 41.790 0.493 RESID 347 (L): H 8.980 8.980 8.974 0.006 RESID 348 (F): N 116.329 116.329 116.487 -0.158 RESID 348 (F): HA 4.104 4.104 4.149 -0.045 RESID 348 (F): CA 60.981 60.981 61.407 -0.426 RESID 348 (F): CB 39.005 39.005 38.317 0.688 RESID 348 (F): H 8.385 8.385 8.068 0.317 RESID 349 (K): N 117.450 117.450 118.793 -1.343 RESID 349 (K): HA 4.246 4.246 4.197 0.049 RESID 349 (K): CA 57.658 57.658 58.375 -0.717 RESID 349 (K): CB 31.969 31.969 32.331 -0.362 RESID 349 (K): H 7.833 7.833 7.608 0.225 RESID 350 (L): N 125.234 125.234 120.316 4.918 RESID 350 (L): HA 3.736 3.736 4.031 -0.295 RESID 350 (L): CA 58.666 58.666 57.925 0.741 RESID 350 (L): CB 42.628 42.628 41.858 0.770 RESID 350 (L): H 8.670 8.670 8.031 0.639 RESID 351 (Q): N 112.289 112.289 116.586 -4.297 RESID 351 (Q): HA 4.099 4.099 4.086 0.013 RESID 351 (Q): CA 58.238 58.238 57.974 0.264 RESID 351 (Q): CB 28.978 28.978 28.846 0.133 RESID 351 (Q): H 7.867 7.867 7.756 0.111 RESID 352 (T): N 110.209 110.209 109.537 0.672 RESID 352 (T): CA 63.555 63.555 62.922 0.633 RESID 352 (T): CB 70.209 70.209 69.563 0.646 RESID 352 (T): H 7.570 7.570 7.663 -0.093 RESID 353 (L): N 121.706 121.706 122.708 -1.002 RESID 353 (L): HA 4.220 4.220 4.495 -0.275 RESID 353 (L): CA 55.049 55.049 53.977 1.072 RESID 353 (L): CB 42.437 42.437 43.290 -0.853 RESID 353 (L): H 7.516 7.516 7.339 0.177 RESID 354 (G): N 108.885 108.885 108.469 0.416 RESID 354 (G): CA 46.778 46.778 44.890 1.888 RESID 354 (G): H 8.492 8.492 8.439 0.053 RESID 355 (L): N 127.042 127.042 125.824 1.218 RESID 355 (L): HA 4.289 4.289 4.684 -0.395 RESID 355 (L): CA 53.624 53.624 53.100 0.524 RESID 355 (L): CB 41.233 41.233 40.981 0.252 RESID 355 (L): H 8.504 8.504 8.156 0.348 RESID 356 (T): N 110.927 110.927 111.651 -0.724 RESID 356 (T): HA 4.220 4.220 4.414 -0.194 RESID 356 (T): CA 60.623 60.623 59.956 0.667 RESID 356 (T): CB 70.600 70.600 70.084 0.516 RESID 356 (T): H 7.201 7.201 7.591 -0.390 RESID 357 (Q): N 123.061 123.061 122.433 0.628 RESID 357 (Q): HA 3.619 3.619 3.840 -0.221 RESID 357 (Q): CA 58.575 58.575 57.642 0.933 RESID 357 (Q): CB 27.945 27.945 28.953 -1.008 RESID 357 (Q): H 8.957 8.957 8.771 0.186 RESID 358 (G): N 116.728 116.728 115.753 0.975 RESID 358 (G): CA 44.650 44.650 45.012 -0.362 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.431 1.094 RESID 359 (T): HA 4.007 4.007 4.322 -0.315 RESID 359 (T): CA 64.372 64.372 63.726 0.646 RESID 359 (T): CB 69.436 69.436 70.026 -0.590 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.227 1.653 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.208 0.140 RESID 360 (V): CB 31.958 31.958 32.522 -0.564 RESID 360 (V): H 8.679 8.679 8.597 0.082 RESID 361 (V): N 125.778 125.778 124.500 1.278 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.979 0.399 RESID 361 (V): H 9.272 9.272 9.057 0.215 RESID 362 (T): N 118.467 118.467 118.850 -0.383 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.693 -0.186 RESID 362 (T): CB 70.097 70.097 70.094 0.004 RESID 362 (T): H 8.869 8.869 8.357 0.512 RESID 363 (I): N 129.932 129.932 129.115 0.817 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.035 -0.561 RESID 363 (I): H 9.035 9.035 8.786 0.249 RESID 364 (S): N 121.847 121.847 122.831 -0.984 RESID 364 (S): HA 5.572 5.572 5.608 -0.036 RESID 364 (S): CA 56.005 56.005 56.751 -0.746 RESID 364 (S): CB 65.960 65.960 66.405 -0.445 RESID 364 (S): H 9.103 9.103 8.765 0.338 RESID 365 (A): N 124.759 124.759 123.383 1.376 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.492 -0.248 RESID 365 (A): CB 25.272 25.272 23.344 1.928 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.160 -1.556 RESID 366 (E): HA 5.331 5.331 5.040 0.291 RESID 366 (E): CA 54.244 54.244 55.114 -0.870 RESID 366 (E): CB 33.530 33.530 33.090 0.440 RESID 366 (E): H 8.348 8.348 8.410 -0.062 RESID 367 (G): N 119.409 119.409 113.532 5.877 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.573 1.655 RESID 368 (E): N 119.517 119.517 120.286 -0.769 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.411 -0.032 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.739 -1.903 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.450 -1.484 RESID 369 (D): CB 39.826 39.826 39.395 0.431 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.293 -3.264 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.034 2.358 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.432 -0.545 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.648 -2.066 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.526 0.035 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.802 -1.246 RESID 374 (V): HA 3.231 3.231 3.527 -0.296 RESID 374 (V): CA 67.393 67.393 66.966 0.427 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.036 -2.888 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.061 0.163 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.545 -0.278 RESID 376 (H): N 119.206 119.206 117.968 1.238 RESID 376 (H): HA 4.191 4.191 4.409 -0.218 RESID 376 (H): CA 60.046 60.046 59.027 1.019 RESID 376 (H): CB 32.449 32.449 30.276 2.173 RESID 376 (H): H 8.224 8.224 8.391 -0.167 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.330 -0.328 RESID 377 (L): CA 57.547 57.547 57.554 -0.007 RESID 377 (L): CB 40.854 40.854 42.107 -1.253 RESID 377 (L): H 7.984 7.984 8.201 -0.217 RESID 378 (V): N 120.501 120.501 120.091 0.410 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.362 -0.415 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.476 0.470 RESID 379 (K): N 121.449 121.449 120.707 0.742 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.733 -0.296 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.572 -2.037 RESID 380 (L): HA 4.002 4.002 4.276 -0.274 RESID 380 (L): CA 57.488 57.488 58.202 -0.714 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.371 -0.545 RESID 381 (M): N 116.889 116.889 117.962 -1.073 RESID 381 (M): HA 3.995 3.995 3.998 -0.003 RESID 381 (M): CA 58.773 58.773 58.963 -0.190 RESID 381 (M): CB 33.840 33.840 32.569 1.271 RESID 381 (M): H 7.990 7.990 8.302 -0.312 RESID 382 (A): N 118.929 118.929 119.756 -0.827 RESID 382 (A): HA 4.282 4.282 4.231 0.051 RESID 382 (A): CA 53.670 53.670 53.876 -0.206 RESID 382 (A): CB 18.999 18.999 18.948 0.051 RESID 382 (A): H 7.659 7.659 7.643 0.016 RESID 383 (E): N 117.106 117.106 117.592 -0.486 RESID 383 (E): HA 4.403 4.403 4.235 0.168 RESID 383 (E): CA 56.005 56.005 57.154 -1.149 RESID 383 (E): CB 30.784 30.784 30.416 0.368 RESID 383 (E): H 7.823 7.823 7.673 0.150 RESID 384 (L): N 122.297 122.297 123.846 -1.549 RESID 384 (L): HA 4.239 4.239 4.092 0.147 RESID 384 (L): CA 56.000 56.000 55.336 0.664 RESID 384 (L): CB 43.082 43.082 41.719 1.363 RESID 384 (L): H 7.236 7.236 7.759 -0.523 N HA C CA CB H RESID 303 (Q): 0.882 0.646 ----- -0.071 -0.089 -0.081 RESID 304 (Q): 2.256 -0.167 ----- 0.993 1.054 -0.091 RESID 305 (E): 0.911 -0.029 ----- -0.104 0.268 -0.207 RESID 306 (V): -0.608 -0.001 ----- 0.282 -0.043 0.871 RESID 307 (T): 0.280 -0.004 ----- -0.495 -0.043 -0.014 RESID 308 (I): -0.205 -0.236 ----- 0.597 -0.562 -0.053 RESID 309 (T): 2.245 0.088 ----- 0.286 0.123 0.107 RESID 310 (A): 5.289 -0.058 ----- 0.547 -0.544 -0.220 RESID 311 (P): ----- -0.169 ----- -0.281 0.238 ----- RESID 312 (N): 1.693 0.025 ----- 0.680 -0.187 0.549 RESID 313 (G): -1.680 ----- ----- -0.343 ----- -0.222 RESID 314 (L): -1.359 0.156 ----- -0.395 -0.223 0.357 RESID 315 (H): 0.043 0.170 ----- -0.476 -0.262 -0.753 RESID 316 (T): 1.771 ----- ----- ----- ----- -0.280 RESID 317 (R): -2.011 0.066 ----- 1.342 -0.922 -0.291 RESID 318 (P): ----- 0.150 ----- -0.049 0.394 ----- RESID 319 (A): 1.546 -0.292 ----- 0.679 -0.424 0.165 RESID 320 (A): -0.898 -0.019 ----- 0.247 -0.606 0.487 RESID 321 (Q): -0.232 -0.088 ----- 0.287 -0.423 -0.338 RESID 322 (F): 1.755 -0.320 ----- 0.615 0.204 0.068 RESID 323 (V): -0.107 0.313 ----- -1.427 0.728 0.264 RESID 324 (K): 0.440 -0.123 ----- 0.256 0.534 -0.035 RESID 325 (E): -0.838 -0.095 ----- -0.122 -0.742 0.289 RESID 326 (A): 2.295 -0.153 ----- 0.291 0.405 0.775 RESID 327 (K): -3.199 -0.231 ----- 0.962 0.689 0.119 RESID 328 (G): 0.392 ----- ----- 0.298 ----- 0.087 RESID 329 (F): 1.064 -0.115 ----- 1.255 -0.207 -0.164 RESID 330 (T): 3.264 -0.149 ----- 0.536 0.184 1.987 RESID 331 (S): 1.753 0.169 ----- 1.288 1.593 1.133 RESID 332 (E): -0.274 -0.045 ----- -0.091 0.059 -0.217 RESID 333 (I): 3.390 0.084 ----- 0.644 0.413 0.597 RESID 334 (T): 3.082 -0.284 ----- 0.059 -0.015 0.834 RESID 335 (V): 1.146 0.001 ----- 0.605 0.475 0.119 RESID 336 (T): -1.671 0.234 ----- -0.573 0.399 0.154 RESID 337 (S): -1.337 -0.095 ----- 0.309 0.700 0.245 RESID 338 (N): 1.836 -0.025 ----- 0.269 -0.140 0.475 RESID 339 (G): 0.208 ----- ----- 0.124 ----- 0.007 RESID 340 (K): 2.758 -0.004 ----- -0.034 0.099 0.294 RESID 341 (S): -0.433 0.051 ----- 0.059 0.547 -0.077 RESID 342 (A): 0.031 -0.064 ----- -0.112 2.031 0.337 RESID 343 (S): -2.011 -0.004 ----- -1.224 0.096 -0.333 RESID 344 (A): -3.288 -0.167 ----- -1.370 1.311 -0.435 RESID 345 (K): -7.086 -0.165 ----- -0.149 0.272 0.037 RESID 346 (S): -1.826 0.366 ----- -1.390 0.774 -0.343 RESID 347 (L): 0.937 -0.117 ----- -1.648 0.493 0.006 RESID 348 (F): -0.158 -0.045 ----- -0.426 0.688 0.317 RESID 349 (K): -1.343 0.049 ----- -0.717 -0.362 0.225 RESID 350 (L): 4.918 -0.295 ----- 0.741 0.770 0.639 RESID 351 (Q): -4.297 0.013 ----- 0.264 0.133 0.111 RESID 352 (T): 0.672 ----- ----- 0.633 0.646 -0.093 RESID 353 (L): -1.002 -0.275 ----- 1.072 -0.853 0.177 RESID 354 (G): 0.416 ----- ----- 1.888 ----- 0.053 RESID 355 (L): 1.218 -0.395 ----- 0.524 0.252 0.348 RESID 356 (T): -0.724 -0.194 ----- 0.667 0.516 -0.390 RESID 357 (Q): 0.628 -0.221 ----- 0.933 -1.008 0.186 RESID 358 (G): 0.975 ----- ----- -0.362 ----- -0.058 RESID 359 (T): 1.094 -0.315 ----- 0.646 -0.590 0.333 RESID 360 (V): 1.653 -0.094 ----- 0.140 -0.564 0.082 RESID 361 (V): 1.278 0.102 ----- -0.047 0.399 0.215 RESID 362 (T): -0.383 0.047 ----- -0.186 0.004 0.512 RESID 363 (I): 0.817 -0.116 ----- 0.475 -0.561 0.249 RESID 364 (S): -0.984 -0.036 ----- -0.746 -0.445 0.338 RESID 365 (A): 1.376 0.215 ----- -0.248 1.928 0.108 RESID 366 (E): -1.556 0.291 ----- -0.870 0.440 -0.062 RESID 367 (G): 5.877 ----- ----- -0.512 ----- 1.655 RESID 368 (E): -0.769 -0.108 ----- -0.032 -0.882 0.237 RESID 369 (D): -1.903 0.112 ----- -1.484 0.431 -0.540 RESID 370 (E): -3.264 -0.057 ----- -0.140 -1.260 -0.779 RESID 371 (Q): 2.358 -0.781 ----- 0.332 -0.545 -0.833 RESID 372 (K): -2.066 -0.467 ----- -0.737 0.225 -0.356 RESID 373 (A): 0.035 -0.532 ----- -0.750 0.551 0.523 RESID 374 (V): -1.246 -0.296 ----- 0.427 0.520 -0.274 RESID 375 (E): -2.888 -0.216 ----- 0.163 -0.085 -0.278 RESID 376 (H): 1.238 -0.218 ----- 1.019 2.173 -0.167 RESID 377 (L): -0.843 -0.328 ----- -0.007 -1.253 -0.217 RESID 378 (V): 0.410 -0.038 ----- -0.415 -0.180 0.470 RESID 379 (K): 0.742 -0.058 ----- -0.296 -0.392 -0.169 RESID 380 (L): -2.037 -0.274 ----- -0.714 0.025 -0.545 RESID 381 (M): -1.073 -0.003 ----- -0.190 1.271 -0.312 RESID 382 (A): -0.827 0.051 ----- -0.206 0.051 0.016 RESID 383 (E): -0.486 0.168 ----- -1.149 0.368 0.150 RESID 384 (L): -1.549 0.147 ----- 0.664 1.363 -0.523 DATA CS_STAT_INFO N RMS: 2.067 ppm Count: 80 Average Difference: -0.106 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 77 Average Difference: 0.064 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.697 ppm Count: 82 Average Difference: -0.044 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 76 Average Difference: -0.161 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 80 Average Difference: -0.094 +/- 0.468 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.907 -0.469 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.388 0.864 RESID 303 (Q): HA 5.706 5.706 5.062 0.644 RESID 303 (Q): CA 53.776 53.776 53.847 -0.071 RESID 303 (Q): CB 32.679 32.679 32.770 -0.091 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.444 2.252 RESID 304 (Q): HA 4.361 4.361 4.529 -0.168 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.612 1.052 RESID 304 (Q): H 8.527 8.527 8.619 -0.092 RESID 305 (E): N 123.577 123.577 122.666 0.911 RESID 305 (E): HA 5.361 5.361 5.392 -0.031 RESID 305 (E): CA 55.034 55.034 55.138 -0.104 RESID 305 (E): CB 32.232 32.232 31.965 0.267 RESID 305 (E): H 8.376 8.376 8.584 -0.208 RESID 306 (V): N 122.199 122.199 122.823 -0.624 RESID 306 (V): HA 4.509 4.509 4.512 -0.003 RESID 306 (V): CA 60.379 60.379 60.097 0.282 RESID 306 (V): CB 35.210 35.210 35.255 -0.045 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.162 0.269 RESID 307 (T): HA 4.824 4.824 4.826 -0.002 RESID 307 (T): CA 62.019 62.019 62.518 -0.499 RESID 307 (T): CB 69.679 69.679 69.719 -0.040 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.493 -0.209 RESID 308 (I): HA 3.908 3.908 4.142 -0.234 RESID 308 (I): CA 62.003 62.003 61.404 0.599 RESID 308 (I): CB 37.381 37.381 37.941 -0.560 RESID 308 (I): H 8.772 8.772 8.825 -0.053 RESID 309 (T): N 121.688 121.688 119.421 2.267 RESID 309 (T): HA 4.486 4.486 4.392 0.094 RESID 309 (T): CA 61.526 61.526 61.219 0.307 RESID 309 (T): CB 69.465 69.465 69.343 0.122 RESID 309 (T): H 8.530 8.530 8.414 0.116 RESID 310 (A): N 131.267 131.267 126.292 4.975 RESID 310 (A): HA 4.475 4.475 4.445 0.030 RESID 310 (A): CA 50.974 50.974 50.563 0.411 RESID 310 (A): CB 18.213 18.213 18.449 -0.236 RESID 310 (A): H 7.615 7.615 7.781 -0.166 RESID 311 (P): HA 4.130 4.130 4.330 -0.200 RESID 311 (P): CA 65.305 65.305 65.366 -0.061 RESID 311 (P): CB 32.111 32.111 31.916 0.195 RESID 312 (N): N 115.324 115.324 114.083 1.241 RESID 312 (N): HA 4.829 4.829 4.684 0.145 RESID 312 (N): CA 52.752 52.752 52.732 0.020 RESID 312 (N): CB 38.738 38.738 38.794 -0.056 RESID 312 (N): H 8.863 8.863 8.181 0.682 RESID 313 (G): N 107.372 107.372 110.052 -2.680 RESID 313 (G): CA 45.182 45.182 46.911 -1.729 RESID 313 (G): H 8.028 8.028 8.456 -0.428 RESID 314 (L): N 124.337 124.337 118.895 5.442 RESID 314 (L): HA 4.453 4.453 4.626 -0.173 RESID 314 (L): CA 53.395 53.395 54.028 -0.633 RESID 314 (L): CB 40.823 40.823 40.817 0.006 RESID 314 (L): H 8.270 8.270 7.691 0.579 RESID 315 (H): N 120.117 120.117 118.868 1.249 RESID 315 (H): HA 4.744 4.744 4.368 0.376 RESID 315 (H): CA 54.680 54.680 56.488 -1.808 RESID 315 (H): CB 29.646 29.646 30.287 -0.641 RESID 315 (H): H 6.735 6.735 7.857 -1.122 RESID 316 (T): N 114.368 114.368 112.216 2.152 RESID 316 (T): H 8.220 8.220 8.627 -0.407 RESID 317 (R): N 118.975 118.975 121.010 -2.035 RESID 317 (R): HA 4.309 4.309 4.054 0.255 RESID 317 (R): CA 61.555 61.555 61.099 0.456 RESID 317 (R): CB 27.405 27.405 28.172 -0.767 RESID 317 (R): H 8.604 8.604 8.183 0.421 RESID 318 (P): HA 4.483 4.483 4.294 0.189 RESID 318 (P): CA 65.177 65.177 65.239 -0.062 RESID 318 (P): CB 31.262 31.262 31.092 0.170 RESID 319 (A): N 122.386 122.386 120.964 1.422 RESID 319 (A): HA 3.798 3.798 4.111 -0.313 RESID 319 (A): CA 55.718 55.718 54.998 0.720 RESID 319 (A): CB 17.611 17.611 18.092 -0.481 RESID 319 (A): H 8.404 8.404 8.130 0.274 RESID 320 (A): N 120.093 120.093 121.084 -0.991 RESID 320 (A): HA 4.010 4.010 4.046 -0.036 RESID 320 (A): CA 55.198 55.198 54.981 0.217 RESID 320 (A): CB 17.559 17.559 18.171 -0.612 RESID 320 (A): H 8.378 8.378 8.619 -0.241 RESID 321 (Q): N 119.279 119.279 119.489 -0.210 RESID 321 (Q): HA 3.962 3.962 4.054 -0.092 RESID 321 (Q): CA 59.094 59.094 58.797 0.297 RESID 321 (Q): CB 28.365 28.365 28.794 -0.429 RESID 321 (Q): H 7.534 7.534 7.836 -0.302 RESID 322 (F): N 122.582 122.582 120.879 1.703 RESID 322 (F): HA 3.879 3.879 4.210 -0.331 RESID 322 (F): CA 62.156 62.156 61.553 0.603 RESID 322 (F): CB 39.426 39.426 39.235 0.191 RESID 322 (F): H 8.497 8.497 8.439 0.058 RESID 323 (V): N 120.113 120.113 120.258 -0.145 RESID 323 (V): HA 4.131 4.131 3.826 0.305 RESID 323 (V): CA 65.234 65.234 66.698 -1.464 RESID 323 (V): CB 32.112 32.112 31.391 0.721 RESID 323 (V): H 8.447 8.447 8.195 0.252 RESID 324 (K): N 119.928 119.928 119.514 0.414 RESID 324 (K): HA 3.805 3.805 3.936 -0.131 RESID 324 (K): CA 60.199 60.199 59.975 0.224 RESID 324 (K): CB 32.690 32.690 32.182 0.508 RESID 324 (K): H 7.942 7.942 7.980 -0.038 RESID 325 (E): N 118.058 118.058 118.842 -0.784 RESID 325 (E): HA 3.942 3.942 4.044 -0.102 RESID 325 (E): CA 58.829 58.829 58.975 -0.146 RESID 325 (E): CB 28.983 28.983 29.725 -0.742 RESID 325 (E): H 8.029 8.029 7.744 0.285 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.086 -0.156 RESID 326 (A): CA 55.533 55.533 55.246 0.287 RESID 326 (A): CB 18.578 18.578 18.177 0.401 RESID 326 (A): H 8.837 8.837 8.069 0.768 RESID 327 (K): N 113.329 113.329 116.520 -3.191 RESID 327 (K): HA 3.880 3.880 4.112 -0.232 RESID 327 (K): CA 59.161 59.161 58.200 0.961 RESID 327 (K): CB 32.983 32.983 32.296 0.687 RESID 327 (K): H 8.036 8.036 7.920 0.116 RESID 328 (G): N 106.572 106.572 106.184 0.388 RESID 328 (G): CA 45.161 45.161 44.868 0.293 RESID 328 (G): H 7.541 7.541 7.456 0.085 RESID 329 (F): N 120.541 120.541 119.471 1.070 RESID 329 (F): HA 4.690 4.690 4.806 -0.116 RESID 329 (F): CA 57.434 57.434 56.180 1.254 RESID 329 (F): CB 40.300 40.300 40.518 -0.218 RESID 329 (F): H 7.375 7.375 7.540 -0.165 RESID 330 (T): N 119.649 119.649 116.388 3.261 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.507 0.535 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.147 1.752 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.071 1.285 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.271 -0.272 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.152 -0.090 RESID 332 (E): CB 30.160 30.160 30.104 0.056 RESID 332 (E): H 7.870 7.870 8.086 -0.216 RESID 333 (I): N 129.906 129.906 126.505 3.401 RESID 333 (I): HA 5.089 5.089 5.007 0.082 RESID 333 (I): CA 60.513 60.513 59.869 0.644 RESID 333 (I): CB 41.969 41.969 41.557 0.412 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.894 3.075 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.305 0.054 RESID 334 (T): CB 71.537 71.537 71.549 -0.012 RESID 334 (T): H 9.741 9.741 8.908 0.833 RESID 335 (V): N 126.978 126.978 125.858 1.120 RESID 335 (V): HA 4.851 4.851 4.851 0.000 RESID 335 (V): CA 60.856 60.856 60.256 0.600 RESID 335 (V): CB 33.449 33.449 32.971 0.478 RESID 335 (V): H 9.304 9.304 9.186 0.118 RESID 336 (T): N 123.085 123.085 124.762 -1.677 RESID 336 (T): HA 5.436 5.436 5.202 0.234 RESID 336 (T): CA 60.973 60.973 61.550 -0.577 RESID 336 (T): CB 71.058 71.058 70.655 0.403 RESID 336 (T): H 8.966 8.966 8.816 0.150 RESID 337 (S): N 119.881 119.881 121.225 -1.344 RESID 337 (S): HA 4.747 4.747 4.843 -0.096 RESID 337 (S): CA 56.628 56.628 56.318 0.310 RESID 337 (S): CB 65.239 65.239 64.541 0.698 RESID 337 (S): H 9.168 9.168 8.925 0.243 RESID 338 (N): N 128.649 128.649 126.816 1.833 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.445 0.474 RESID 339 (G): N 103.969 103.969 103.759 0.210 RESID 339 (G): CA 45.494 45.494 45.371 0.123 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.291 2.762 RESID 340 (K): HA 4.643 4.643 4.648 -0.005 RESID 340 (K): CA 55.020 55.020 55.054 -0.034 RESID 340 (K): CB 35.207 35.207 35.111 0.096 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 118.234 -0.822 RESID 341 (S): HA 5.791 5.791 5.729 0.062 RESID 341 (S): CA 57.009 57.009 56.774 0.235 RESID 341 (S): CB 66.620 66.620 66.434 0.186 RESID 341 (S): H 8.505 8.505 8.709 -0.204 RESID 342 (A): N 124.299 124.299 123.195 1.104 RESID 342 (A): HA 4.559 4.559 4.692 -0.133 RESID 342 (A): CA 51.170 51.170 51.298 -0.128 RESID 342 (A): CB 23.722 23.722 22.194 1.528 RESID 342 (A): H 9.161 9.161 8.771 0.390 RESID 343 (S): N 114.489 114.489 116.492 -2.003 RESID 343 (S): HA 4.789 4.789 4.796 -0.007 RESID 343 (S): CA 57.203 57.203 58.419 -1.216 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.553 -0.334 RESID 344 (A): N 127.163 127.163 130.462 -3.299 RESID 344 (A): HA 4.189 4.189 4.362 -0.173 RESID 344 (A): CA 52.658 52.658 54.042 -1.384 RESID 344 (A): CB 20.200 20.200 18.893 1.307 RESID 344 (A): H 8.415 8.415 8.852 -0.437 RESID 345 (K): N 108.619 108.619 115.634 -7.015 RESID 345 (K): HA 4.311 4.311 4.483 -0.172 RESID 345 (K): CA 55.802 55.802 55.937 -0.135 RESID 345 (K): CB 33.148 33.148 32.879 0.269 RESID 345 (K): H 7.687 7.687 7.654 0.033 RESID 346 (S): N 114.697 114.697 116.554 -1.857 RESID 346 (S): HA 5.110 5.110 4.755 0.355 RESID 346 (S): CA 55.051 55.051 56.343 -1.292 RESID 346 (S): CB 64.795 64.795 63.957 0.838 RESID 346 (S): H 7.188 7.188 7.540 -0.352 RESID 347 (L): N 131.759 131.759 130.984 0.775 RESID 347 (L): HA 4.020 4.020 4.185 -0.165 RESID 347 (L): CA 55.832 55.832 57.475 -1.643 RESID 347 (L): CB 42.283 42.283 41.860 0.423 RESID 347 (L): H 8.980 8.980 9.034 -0.054 RESID 348 (F): N 116.329 116.329 116.741 -0.412 RESID 348 (F): HA 4.104 4.104 4.078 0.026 RESID 348 (F): CA 60.981 60.981 61.533 -0.552 RESID 348 (F): CB 39.005 39.005 38.367 0.638 RESID 348 (F): H 8.385 8.385 8.249 0.136 RESID 349 (K): N 117.450 117.450 118.827 -1.377 RESID 349 (K): HA 4.246 4.246 4.198 0.048 RESID 349 (K): CA 57.658 57.658 58.373 -0.715 RESID 349 (K): CB 31.969 31.969 32.332 -0.363 RESID 349 (K): H 7.833 7.833 7.630 0.203 RESID 350 (L): N 125.234 125.234 120.303 4.931 RESID 350 (L): HA 3.736 3.736 4.048 -0.312 RESID 350 (L): CA 58.666 58.666 57.843 0.823 RESID 350 (L): CB 42.628 42.628 41.846 0.781 RESID 350 (L): H 8.670 8.670 8.039 0.631 RESID 351 (Q): N 112.289 112.289 116.881 -4.592 RESID 351 (Q): HA 4.099 4.099 4.123 -0.024 RESID 351 (Q): CA 58.238 58.238 57.572 0.666 RESID 351 (Q): CB 28.978 28.978 28.422 0.556 RESID 351 (Q): H 7.867 7.867 7.854 0.013 RESID 352 (T): N 110.209 110.209 110.185 0.024 RESID 352 (T): CA 63.555 63.555 62.474 1.081 RESID 352 (T): CB 70.209 70.209 69.159 1.050 RESID 352 (T): H 7.570 7.570 7.633 -0.063 RESID 353 (L): N 121.706 121.706 122.240 -0.534 RESID 353 (L): HA 4.220 4.220 4.485 -0.265 RESID 353 (L): CA 55.049 55.049 53.872 1.177 RESID 353 (L): CB 42.437 42.437 43.286 -0.849 RESID 353 (L): H 7.516 7.516 7.354 0.162 RESID 354 (G): N 108.885 108.885 108.482 0.403 RESID 354 (G): CA 46.778 46.778 44.897 1.881 RESID 354 (G): H 8.492 8.492 8.433 0.059 RESID 355 (L): N 127.042 127.042 125.978 1.064 RESID 355 (L): HA 4.289 4.289 4.654 -0.365 RESID 355 (L): CA 53.624 53.624 53.115 0.509 RESID 355 (L): CB 41.233 41.233 41.030 0.203 RESID 355 (L): H 8.504 8.504 8.203 0.301 RESID 356 (T): N 110.927 110.927 110.784 0.143 RESID 356 (T): HA 4.220 4.220 4.410 -0.190 RESID 356 (T): CA 60.623 60.623 60.347 0.276 RESID 356 (T): CB 70.600 70.600 70.094 0.506 RESID 356 (T): H 7.201 7.201 7.516 -0.315 RESID 357 (Q): N 123.061 123.061 122.423 0.638 RESID 357 (Q): HA 3.619 3.619 3.829 -0.210 RESID 357 (Q): CA 58.575 58.575 57.664 0.911 RESID 357 (Q): CB 27.945 27.945 28.947 -1.002 RESID 357 (Q): H 8.957 8.957 8.726 0.231 RESID 358 (G): N 116.728 116.728 115.694 1.034 RESID 358 (G): CA 44.650 44.650 45.003 -0.353 RESID 358 (G): H 9.321 9.321 9.373 -0.052 RESID 359 (T): N 119.525 119.525 118.425 1.100 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.723 0.649 RESID 359 (T): CB 69.436 69.436 70.029 -0.593 RESID 359 (T): H 7.904 7.904 7.568 0.336 RESID 360 (V): N 128.880 128.880 127.215 1.665 RESID 360 (V): HA 4.441 4.441 4.535 -0.094 RESID 360 (V): CA 62.348 62.348 62.205 0.143 RESID 360 (V): CB 31.958 31.958 32.527 -0.569 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.500 1.278 RESID 361 (V): HA 5.050 5.050 4.950 0.100 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.984 0.394 RESID 361 (V): H 9.272 9.272 9.060 0.212 RESID 362 (T): N 118.467 118.467 118.856 -0.389 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.699 -0.192 RESID 362 (T): CB 70.097 70.097 70.092 0.005 RESID 362 (T): H 8.869 8.869 8.355 0.514 RESID 363 (I): N 129.932 129.932 129.112 0.820 RESID 363 (I): HA 4.801 4.801 4.921 -0.120 RESID 363 (I): CA 60.684 60.684 60.209 0.475 RESID 363 (I): CB 38.474 38.474 39.047 -0.573 RESID 363 (I): H 9.035 9.035 8.791 0.243 RESID 364 (S): N 121.847 121.847 122.828 -0.981 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.754 -0.749 RESID 364 (S): CB 65.960 65.960 66.403 -0.443 RESID 364 (S): H 9.103 9.103 8.769 0.334 RESID 365 (A): N 124.759 124.759 123.394 1.365 RESID 365 (A): HA 5.640 5.640 5.426 0.214 RESID 365 (A): CA 50.244 50.244 50.490 -0.246 RESID 365 (A): CB 25.272 25.272 23.346 1.926 RESID 365 (A): H 9.213 9.213 9.107 0.106 RESID 366 (E): N 119.604 119.604 121.146 -1.542 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.120 -0.876 RESID 366 (E): CB 33.530 33.530 33.092 0.438 RESID 366 (E): H 8.348 8.348 8.410 -0.062 RESID 367 (G): N 119.409 119.409 113.528 5.881 RESID 367 (G): CA 45.217 45.217 45.728 -0.511 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.291 -0.774 RESID 368 (E): HA 4.000 4.000 4.107 -0.107 RESID 368 (E): CA 59.379 59.379 59.414 -0.035 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.739 -1.903 RESID 369 (D): HA 4.890 4.890 4.779 0.111 RESID 369 (D): CA 50.965 50.965 52.447 -1.482 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.295 -3.266 RESID 370 (E): HA 3.755 3.755 3.813 -0.058 RESID 370 (E): CA 59.791 59.791 59.932 -0.141 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.643 -0.780 RESID 371 (Q): N 120.392 120.392 118.035 2.357 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.434 -0.547 RESID 371 (Q): H 7.736 7.736 8.571 -0.835 RESID 372 (K): N 119.582 119.582 121.647 -2.065 RESID 372 (K): HA 3.842 3.842 4.311 -0.469 RESID 372 (K): CA 58.510 58.510 59.247 -0.737 RESID 372 (K): CB 32.332 32.332 32.108 0.224 RESID 372 (K): H 7.551 7.551 7.908 -0.357 RESID 373 (A): N 121.561 121.561 121.525 0.036 RESID 373 (A): HA 1.911 1.911 2.445 -0.534 RESID 373 (A): CA 53.886 53.886 54.639 -0.752 RESID 373 (A): CB 18.456 18.456 17.907 0.549 RESID 373 (A): H 8.369 8.369 7.848 0.521 RESID 374 (V): N 116.556 116.556 117.801 -1.245 RESID 374 (V): HA 3.231 3.231 3.530 -0.299 RESID 374 (V): CA 67.393 67.393 66.966 0.427 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.522 -0.275 RESID 375 (E): N 117.148 117.148 120.040 -2.892 RESID 375 (E): HA 3.805 3.805 4.022 -0.217 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.550 -0.087 RESID 375 (E): H 8.267 8.267 8.545 -0.278 RESID 376 (H): N 119.206 119.206 117.969 1.237 RESID 376 (H): HA 4.191 4.191 4.412 -0.221 RESID 376 (H): CA 60.046 60.046 59.034 1.012 RESID 376 (H): CB 32.449 32.449 30.279 2.170 RESID 376 (H): H 8.224 8.224 8.394 -0.170 RESID 377 (L): N 119.809 119.809 120.656 -0.847 RESID 377 (L): HA 4.002 4.002 4.335 -0.333 RESID 377 (L): CA 57.547 57.547 57.556 -0.009 RESID 377 (L): CB 40.854 40.854 42.111 -1.258 RESID 377 (L): H 7.984 7.984 8.202 -0.218 RESID 378 (V): N 120.501 120.501 120.097 0.404 RESID 378 (V): HA 3.557 3.557 3.598 -0.041 RESID 378 (V): CA 66.947 66.947 67.365 -0.418 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.481 0.465 RESID 379 (K): N 121.449 121.449 120.710 0.739 RESID 379 (K): HA 3.981 3.981 4.040 -0.059 RESID 379 (K): CA 59.437 59.437 59.737 -0.300 RESID 379 (K): CB 32.016 32.016 32.409 -0.393 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.571 -2.036 RESID 380 (L): HA 4.002 4.002 4.281 -0.279 RESID 380 (L): CA 57.488 57.488 58.206 -0.718 RESID 380 (L): CB 42.194 42.194 42.175 0.019 RESID 380 (L): H 7.826 7.826 8.374 -0.548 RESID 381 (M): N 116.889 116.889 117.971 -1.082 RESID 381 (M): HA 3.995 3.995 4.011 -0.016 RESID 381 (M): CA 58.773 58.773 58.971 -0.198 RESID 381 (M): CB 33.840 33.840 32.576 1.264 RESID 381 (M): H 7.990 7.990 8.308 -0.318 RESID 382 (A): N 118.929 118.929 119.763 -0.834 RESID 382 (A): HA 4.282 4.282 4.232 0.050 RESID 382 (A): CA 53.670 53.670 53.879 -0.209 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.647 0.012 RESID 383 (E): N 117.106 117.106 117.977 -0.871 RESID 383 (E): HA 4.403 4.403 4.252 0.151 RESID 383 (E): CA 56.005 56.005 56.863 -0.858 RESID 383 (E): CB 30.784 30.784 30.305 0.479 RESID 383 (E): H 7.823 7.823 7.659 0.164 RESID 384 (L): N 122.297 122.297 121.755 0.542 RESID 384 (L): HA 4.239 4.239 4.171 0.067 RESID 384 (L): CA 56.000 56.000 55.169 0.832 RESID 384 (L): CB 43.082 43.082 41.618 1.464 RESID 384 (L): H 7.236 7.236 7.733 -0.497 N HA C CA CB H RESID 303 (Q): 0.864 0.644 ----- -0.071 -0.091 -0.081 RESID 304 (Q): 2.252 -0.168 ----- 0.995 1.052 -0.092 RESID 305 (E): 0.911 -0.031 ----- -0.104 0.267 -0.208 RESID 306 (V): -0.624 -0.003 ----- 0.282 -0.045 0.868 RESID 307 (T): 0.269 -0.002 ----- -0.499 -0.040 -0.014 RESID 308 (I): -0.209 -0.234 ----- 0.599 -0.560 -0.053 RESID 309 (T): 2.267 0.094 ----- 0.307 0.122 0.116 RESID 310 (A): 4.975 0.030 ----- 0.411 -0.236 -0.166 RESID 311 (P): ----- -0.200 ----- -0.061 0.195 ----- RESID 312 (N): 1.241 0.145 ----- 0.020 -0.056 0.682 RESID 313 (G): -2.680 ----- ----- -1.729 ----- -0.428 RESID 314 (L): 5.442 -0.173 ----- -0.633 0.006 0.579 RESID 315 (H): 1.249 0.376 ----- -1.808 -0.641 -1.122 RESID 316 (T): 2.152 ----- ----- ----- ----- -0.407 RESID 317 (R): -2.035 0.255 ----- 0.456 -0.767 0.421 RESID 318 (P): ----- 0.189 ----- -0.062 0.170 ----- RESID 319 (A): 1.422 -0.313 ----- 0.720 -0.481 0.274 RESID 320 (A): -0.991 -0.036 ----- 0.217 -0.612 -0.241 RESID 321 (Q): -0.210 -0.092 ----- 0.297 -0.429 -0.302 RESID 322 (F): 1.703 -0.331 ----- 0.603 0.191 0.058 RESID 323 (V): -0.145 0.305 ----- -1.464 0.721 0.252 RESID 324 (K): 0.414 -0.131 ----- 0.224 0.508 -0.038 RESID 325 (E): -0.784 -0.102 ----- -0.146 -0.742 0.285 RESID 326 (A): 2.295 -0.156 ----- 0.287 0.401 0.768 RESID 327 (K): -3.191 -0.232 ----- 0.961 0.687 0.116 RESID 328 (G): 0.388 ----- ----- 0.293 ----- 0.085 RESID 329 (F): 1.070 -0.116 ----- 1.254 -0.218 -0.165 RESID 330 (T): 3.261 -0.149 ----- 0.535 0.183 1.986 RESID 331 (S): 1.752 0.169 ----- 1.285 1.593 1.133 RESID 332 (E): -0.272 -0.045 ----- -0.090 0.056 -0.216 RESID 333 (I): 3.401 0.082 ----- 0.644 0.412 0.596 RESID 334 (T): 3.075 -0.284 ----- 0.054 -0.012 0.833 RESID 335 (V): 1.120 0.000 ----- 0.600 0.478 0.118 RESID 336 (T): -1.677 0.234 ----- -0.577 0.403 0.150 RESID 337 (S): -1.344 -0.096 ----- 0.310 0.698 0.243 RESID 338 (N): 1.833 -0.025 ----- 0.270 -0.139 0.474 RESID 339 (G): 0.210 ----- ----- 0.123 ----- 0.007 RESID 340 (K): 2.762 -0.005 ----- -0.034 0.096 0.293 RESID 341 (S): -0.822 0.062 ----- 0.235 0.186 -0.204 RESID 342 (A): 1.104 -0.133 ----- -0.128 1.528 0.390 RESID 343 (S): -2.003 -0.007 ----- -1.216 0.096 -0.334 RESID 344 (A): -3.299 -0.173 ----- -1.384 1.307 -0.437 RESID 345 (K): -7.015 -0.172 ----- -0.135 0.269 0.033 RESID 346 (S): -1.857 0.355 ----- -1.292 0.838 -0.352 RESID 347 (L): 0.775 -0.165 ----- -1.643 0.423 -0.054 RESID 348 (F): -0.412 0.026 ----- -0.552 0.638 0.136 RESID 349 (K): -1.377 0.048 ----- -0.715 -0.363 0.203 RESID 350 (L): 4.931 -0.312 ----- 0.823 0.781 0.631 RESID 351 (Q): -4.592 -0.024 ----- 0.666 0.556 0.013 RESID 352 (T): 0.024 ----- ----- 1.081 1.050 -0.063 RESID 353 (L): -0.534 -0.265 ----- 1.177 -0.849 0.162 RESID 354 (G): 0.403 ----- ----- 1.881 ----- 0.059 RESID 355 (L): 1.064 -0.365 ----- 0.509 0.203 0.301 RESID 356 (T): 0.143 -0.190 ----- 0.276 0.506 -0.315 RESID 357 (Q): 0.638 -0.210 ----- 0.911 -1.002 0.231 RESID 358 (G): 1.034 ----- ----- -0.353 ----- -0.052 RESID 359 (T): 1.100 -0.314 ----- 0.649 -0.593 0.336 RESID 360 (V): 1.665 -0.094 ----- 0.143 -0.569 0.083 RESID 361 (V): 1.278 0.100 ----- -0.047 0.394 0.212 RESID 362 (T): -0.389 0.047 ----- -0.192 0.005 0.514 RESID 363 (I): 0.820 -0.120 ----- 0.475 -0.573 0.243 RESID 364 (S): -0.981 -0.037 ----- -0.749 -0.443 0.334 RESID 365 (A): 1.365 0.214 ----- -0.246 1.926 0.106 RESID 366 (E): -1.542 0.292 ----- -0.876 0.438 -0.062 RESID 367 (G): 5.881 ----- ----- -0.511 ----- 1.656 RESID 368 (E): -0.774 -0.107 ----- -0.035 -0.882 0.237 RESID 369 (D): -1.903 0.111 ----- -1.482 0.432 -0.540 RESID 370 (E): -3.266 -0.058 ----- -0.141 -1.260 -0.780 RESID 371 (Q): 2.357 -0.782 ----- 0.331 -0.547 -0.835 RESID 372 (K): -2.065 -0.469 ----- -0.737 0.224 -0.357 RESID 373 (A): 0.036 -0.534 ----- -0.752 0.549 0.521 RESID 374 (V): -1.245 -0.299 ----- 0.427 0.519 -0.275 RESID 375 (E): -2.892 -0.217 ----- 0.162 -0.087 -0.278 RESID 376 (H): 1.237 -0.221 ----- 1.012 2.170 -0.170 RESID 377 (L): -0.847 -0.333 ----- -0.009 -1.258 -0.218 RESID 378 (V): 0.404 -0.041 ----- -0.418 -0.181 0.465 RESID 379 (K): 0.739 -0.059 ----- -0.300 -0.393 -0.171 RESID 380 (L): -2.036 -0.279 ----- -0.718 0.019 -0.548 RESID 381 (M): -1.082 -0.016 ----- -0.198 1.264 -0.318 RESID 382 (A): -0.834 0.050 ----- -0.209 0.052 0.012 RESID 383 (E): -0.871 0.151 ----- -0.858 0.479 0.164 RESID 384 (L): 0.542 0.067 ----- 0.832 1.464 -0.497 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 80 Average Difference: -0.213 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 77 Average Difference: 0.064 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.738 ppm Count: 82 Average Difference: 0.004 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 76 Average Difference: -0.160 +/- 0.694 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 80 Average Difference: -0.087 +/- 0.484 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.904 -0.466 RESID 302 (F): CB 42.911 42.911 43.239 -0.328 RESID 303 (Q): N 123.252 123.252 122.372 0.880 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.848 -0.072 RESID 303 (Q): CB 32.679 32.679 32.769 -0.090 RESID 303 (Q): H 7.661 7.661 7.743 -0.082 RESID 304 (Q): N 119.696 119.696 117.436 2.260 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.696 0.990 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.668 0.909 RESID 305 (E): HA 5.361 5.361 5.391 -0.030 RESID 305 (E): CA 55.034 55.034 55.139 -0.105 RESID 305 (E): CB 32.232 32.232 31.965 0.267 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.808 -0.609 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.099 0.280 RESID 306 (V): CB 35.210 35.210 35.255 -0.045 RESID 306 (V): H 9.312 9.312 8.444 0.868 RESID 307 (T): N 123.431 123.431 123.150 0.281 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.513 -0.494 RESID 307 (T): CB 69.679 69.679 69.722 -0.043 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.496 -0.212 RESID 308 (I): HA 3.908 3.908 4.143 -0.235 RESID 308 (I): CA 62.003 62.003 61.412 0.591 RESID 308 (I): CB 37.381 37.381 37.935 -0.554 RESID 308 (I): H 8.772 8.772 8.826 -0.054 RESID 309 (T): N 121.688 121.688 119.439 2.249 RESID 309 (T): HA 4.486 4.486 4.395 0.091 RESID 309 (T): CA 61.526 61.526 61.232 0.294 RESID 309 (T): CB 69.465 69.465 69.339 0.126 RESID 309 (T): H 8.530 8.530 8.421 0.109 RESID 310 (A): N 131.267 131.267 126.326 4.941 RESID 310 (A): HA 4.475 4.475 4.455 0.020 RESID 310 (A): CA 50.974 50.974 50.578 0.396 RESID 310 (A): CB 18.213 18.213 18.457 -0.244 RESID 310 (A): H 7.615 7.615 7.792 -0.177 RESID 311 (P): HA 4.130 4.130 4.334 -0.204 RESID 311 (P): CA 65.305 65.305 65.426 -0.121 RESID 311 (P): CB 32.111 32.111 31.823 0.288 RESID 312 (N): N 115.324 115.324 113.002 2.322 RESID 312 (N): HA 4.829 4.829 4.723 0.106 RESID 312 (N): CA 52.752 52.752 51.828 0.924 RESID 312 (N): CB 38.738 38.738 37.396 1.342 RESID 312 (N): H 8.863 8.863 8.152 0.711 RESID 313 (G): N 107.372 107.372 109.212 -1.840 RESID 313 (G): CA 45.182 45.182 45.616 -0.434 RESID 313 (G): H 8.028 8.028 8.166 -0.138 RESID 314 (L): N 124.337 124.337 125.087 -0.750 RESID 314 (L): HA 4.453 4.453 4.389 0.064 RESID 314 (L): CA 53.395 53.395 54.046 -0.651 RESID 314 (L): CB 40.823 40.823 40.853 -0.030 RESID 314 (L): H 8.270 8.270 8.023 0.247 RESID 315 (H): N 120.117 120.117 122.352 -2.235 RESID 315 (H): HA 4.744 4.744 4.605 0.139 RESID 315 (H): CA 54.680 54.680 55.597 -0.917 RESID 315 (H): CB 29.646 29.646 30.685 -1.039 RESID 315 (H): H 6.735 6.735 7.849 -1.114 RESID 316 (T): N 114.368 114.368 113.120 1.248 RESID 316 (T): H 8.220 8.220 8.653 -0.433 RESID 317 (R): N 118.975 118.975 120.862 -1.887 RESID 317 (R): HA 4.309 4.309 4.250 0.059 RESID 317 (R): CA 61.555 61.555 60.693 0.862 RESID 317 (R): CB 27.405 27.405 28.109 -0.704 RESID 317 (R): H 8.604 8.604 8.639 -0.035 RESID 318 (P): HA 4.483 4.483 4.306 0.177 RESID 318 (P): CA 65.177 65.177 65.250 -0.073 RESID 318 (P): CB 31.262 31.262 30.931 0.331 RESID 319 (A): N 122.386 122.386 120.790 1.596 RESID 319 (A): HA 3.798 3.798 4.085 -0.287 RESID 319 (A): CA 55.718 55.718 55.025 0.693 RESID 319 (A): CB 17.611 17.611 18.015 -0.404 RESID 319 (A): H 8.404 8.404 8.211 0.193 RESID 320 (A): N 120.093 120.093 120.982 -0.889 RESID 320 (A): HA 4.010 4.010 4.017 -0.007 RESID 320 (A): CA 55.198 55.198 54.937 0.261 RESID 320 (A): CB 17.559 17.559 18.154 -0.595 RESID 320 (A): H 8.378 8.378 7.866 0.512 RESID 321 (Q): N 119.279 119.279 119.506 -0.227 RESID 321 (Q): HA 3.962 3.962 4.043 -0.081 RESID 321 (Q): CA 59.094 59.094 58.807 0.287 RESID 321 (Q): CB 28.365 28.365 28.778 -0.413 RESID 321 (Q): H 7.534 7.534 7.875 -0.341 RESID 322 (F): N 122.582 122.582 120.509 2.073 RESID 322 (F): HA 3.879 3.879 4.184 -0.305 RESID 322 (F): CA 62.156 62.156 61.664 0.491 RESID 322 (F): CB 39.426 39.426 39.123 0.303 RESID 322 (F): H 8.497 8.497 8.405 0.092 RESID 323 (V): N 120.113 120.113 120.728 -0.615 RESID 323 (V): HA 4.131 4.131 3.847 0.284 RESID 323 (V): CA 65.234 65.234 66.053 -0.819 RESID 323 (V): CB 32.112 32.112 31.519 0.593 RESID 323 (V): H 8.447 8.447 8.148 0.299 RESID 324 (K): N 119.928 119.928 119.402 0.526 RESID 324 (K): HA 3.805 3.805 3.906 -0.101 RESID 324 (K): CA 60.199 60.199 59.872 0.327 RESID 324 (K): CB 32.690 32.690 32.166 0.523 RESID 324 (K): H 7.942 7.942 7.939 0.003 RESID 325 (E): N 118.058 118.058 118.890 -0.832 RESID 325 (E): HA 3.942 3.942 4.037 -0.095 RESID 325 (E): CA 58.829 58.829 58.952 -0.123 RESID 325 (E): CB 28.983 28.983 29.726 -0.743 RESID 325 (E): H 8.029 8.029 7.739 0.290 RESID 326 (A): N 125.662 125.662 123.366 2.296 RESID 326 (A): HA 3.930 3.930 4.083 -0.153 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.172 0.406 RESID 326 (A): H 8.837 8.837 8.062 0.775 RESID 327 (K): N 113.329 113.329 116.531 -3.202 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.203 0.958 RESID 327 (K): CB 32.983 32.983 32.292 0.691 RESID 327 (K): H 8.036 8.036 7.916 0.120 RESID 328 (G): N 106.572 106.572 106.176 0.396 RESID 328 (G): CA 45.161 45.161 44.867 0.294 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.467 1.074 RESID 329 (F): HA 4.690 4.690 4.806 -0.116 RESID 329 (F): CA 57.434 57.434 56.179 1.255 RESID 329 (F): CB 40.300 40.300 40.517 -0.217 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.383 3.266 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.510 0.532 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.148 1.751 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.069 1.288 RESID 331 (S): CB 65.564 65.564 63.971 1.593 RESID 331 (S): H 9.196 9.196 8.064 1.132 RESID 332 (E): N 121.999 121.999 122.283 -0.284 RESID 332 (E): HA 4.402 4.402 4.446 -0.044 RESID 332 (E): CA 56.062 56.062 56.153 -0.091 RESID 332 (E): CB 30.160 30.160 30.100 0.060 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.514 3.392 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.867 0.646 RESID 333 (I): CB 41.969 41.969 41.555 0.414 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.885 3.084 RESID 334 (T): HA 4.911 4.911 5.195 -0.284 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.549 -0.012 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.842 1.136 RESID 335 (V): HA 4.851 4.851 4.850 0.001 RESID 335 (V): CA 60.856 60.856 60.252 0.605 RESID 335 (V): CB 33.449 33.449 32.977 0.472 RESID 335 (V): H 9.304 9.304 9.186 0.118 RESID 336 (T): N 123.085 123.085 124.762 -1.677 RESID 336 (T): HA 5.436 5.436 5.203 0.233 RESID 336 (T): CA 60.973 60.973 61.546 -0.573 RESID 336 (T): CB 71.058 71.058 70.658 0.400 RESID 336 (T): H 8.966 8.966 8.816 0.150 RESID 337 (S): N 119.881 119.881 121.220 -1.339 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.321 0.307 RESID 337 (S): CB 65.239 65.239 64.540 0.699 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.814 1.835 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.990 0.272 RESID 338 (N): CB 37.810 37.810 37.949 -0.139 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.763 0.206 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.290 2.763 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.108 0.099 RESID 340 (K): H 7.963 7.963 7.669 0.294 RESID 341 (S): N 117.412 117.412 117.838 -0.426 RESID 341 (S): HA 5.791 5.791 5.740 0.051 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.072 0.548 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.255 0.044 RESID 342 (A): HA 4.559 4.559 4.622 -0.063 RESID 342 (A): CA 51.170 51.170 51.289 -0.119 RESID 342 (A): CB 23.722 23.722 21.689 2.033 RESID 342 (A): H 9.161 9.161 8.825 0.336 RESID 343 (S): N 114.489 114.489 116.501 -2.012 RESID 343 (S): HA 4.789 4.789 4.793 -0.004 RESID 343 (S): CA 57.203 57.203 58.422 -1.219 RESID 343 (S): CB 64.046 64.046 63.950 0.096 RESID 343 (S): H 8.219 8.219 8.552 -0.333 RESID 344 (A): N 127.163 127.163 130.453 -3.290 RESID 344 (A): HA 4.189 4.189 4.355 -0.166 RESID 344 (A): CA 52.658 52.658 54.035 -1.377 RESID 344 (A): CB 20.200 20.200 18.890 1.310 RESID 344 (A): H 8.415 8.415 8.849 -0.434 RESID 345 (K): N 108.619 108.619 115.535 -6.916 RESID 345 (K): HA 4.311 4.311 4.475 -0.164 RESID 345 (K): CA 55.802 55.802 55.900 -0.098 RESID 345 (K): CB 33.148 33.148 32.875 0.273 RESID 345 (K): H 7.687 7.687 7.654 0.033 RESID 346 (S): N 114.697 114.697 116.475 -1.778 RESID 346 (S): HA 5.110 5.110 4.750 0.360 RESID 346 (S): CA 55.051 55.051 56.193 -1.142 RESID 346 (S): CB 64.795 64.795 63.891 0.904 RESID 346 (S): H 7.188 7.188 7.536 -0.348 RESID 347 (L): N 131.759 131.759 130.908 0.851 RESID 347 (L): HA 4.020 4.020 4.135 -0.115 RESID 347 (L): CA 55.832 55.832 57.383 -1.550 RESID 347 (L): CB 42.283 42.283 41.782 0.501 RESID 347 (L): H 8.980 8.980 8.957 0.023 RESID 348 (F): N 116.329 116.329 116.415 -0.086 RESID 348 (F): HA 4.104 4.104 4.162 -0.058 RESID 348 (F): CA 60.981 60.981 61.262 -0.281 RESID 348 (F): CB 39.005 39.005 38.314 0.691 RESID 348 (F): H 8.385 8.385 8.037 0.348 RESID 349 (K): N 117.450 117.450 118.636 -1.186 RESID 349 (K): HA 4.246 4.246 4.181 0.065 RESID 349 (K): CA 57.658 57.658 58.340 -0.682 RESID 349 (K): CB 31.969 31.969 32.341 -0.372 RESID 349 (K): H 7.833 7.833 7.611 0.222 RESID 350 (L): N 125.234 125.234 119.344 5.890 RESID 350 (L): HA 3.736 3.736 4.006 -0.270 RESID 350 (L): CA 58.666 58.666 58.119 0.547 RESID 350 (L): CB 42.628 42.628 41.820 0.808 RESID 350 (L): H 8.670 8.670 7.999 0.671 RESID 351 (Q): N 112.289 112.289 117.011 -4.722 RESID 351 (Q): HA 4.099 4.099 4.089 0.010 RESID 351 (Q): CA 58.238 58.238 57.840 0.398 RESID 351 (Q): CB 28.978 28.978 28.838 0.140 RESID 351 (Q): H 7.867 7.867 7.738 0.129 RESID 352 (T): N 110.209 110.209 108.606 1.603 RESID 352 (T): CA 63.555 63.555 62.457 1.098 RESID 352 (T): CB 70.209 70.209 69.529 0.679 RESID 352 (T): H 7.570 7.570 7.605 -0.035 RESID 353 (L): N 121.706 121.706 122.830 -1.124 RESID 353 (L): HA 4.220 4.220 4.513 -0.293 RESID 353 (L): CA 55.049 55.049 53.928 1.121 RESID 353 (L): CB 42.437 42.437 43.389 -0.952 RESID 353 (L): H 7.516 7.516 7.301 0.215 RESID 354 (G): N 108.885 108.885 108.469 0.416 RESID 354 (G): CA 46.778 46.778 44.889 1.889 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.751 1.291 RESID 355 (L): HA 4.289 4.289 4.692 -0.403 RESID 355 (L): CA 53.624 53.624 53.024 0.600 RESID 355 (L): CB 41.233 41.233 40.850 0.383 RESID 355 (L): H 8.504 8.504 8.188 0.316 RESID 356 (T): N 110.927 110.927 112.241 -1.314 RESID 356 (T): HA 4.220 4.220 4.402 -0.182 RESID 356 (T): CA 60.623 60.623 60.289 0.334 RESID 356 (T): CB 70.600 70.600 70.070 0.530 RESID 356 (T): H 7.201 7.201 7.581 -0.380 RESID 357 (Q): N 123.061 123.061 121.634 1.427 RESID 357 (Q): HA 3.619 3.619 3.870 -0.251 RESID 357 (Q): CA 58.575 58.575 57.651 0.924 RESID 357 (Q): CB 27.945 27.945 28.926 -0.981 RESID 357 (Q): H 8.957 8.957 8.771 0.186 RESID 358 (G): N 116.728 116.728 115.739 0.989 RESID 358 (G): CA 44.650 44.650 45.010 -0.360 RESID 358 (G): H 9.321 9.321 9.375 -0.054 RESID 359 (T): N 119.525 119.525 118.427 1.098 RESID 359 (T): HA 4.007 4.007 4.321 -0.314 RESID 359 (T): CA 64.372 64.372 63.724 0.648 RESID 359 (T): CB 69.436 69.436 70.026 -0.591 RESID 359 (T): H 7.904 7.904 7.568 0.336 RESID 360 (V): N 128.880 128.880 127.225 1.655 RESID 360 (V): HA 4.441 4.441 4.536 -0.095 RESID 360 (V): CA 62.348 62.348 62.207 0.141 RESID 360 (V): CB 31.958 31.958 32.523 -0.565 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.504 1.274 RESID 361 (V): HA 5.050 5.050 4.949 0.101 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.982 0.396 RESID 361 (V): H 9.272 9.272 9.059 0.213 RESID 362 (T): N 118.467 118.467 118.851 -0.384 RESID 362 (T): HA 4.816 4.816 4.769 0.047 RESID 362 (T): CA 62.507 62.507 62.697 -0.189 RESID 362 (T): CB 70.097 70.097 70.095 0.002 RESID 362 (T): H 8.869 8.869 8.357 0.512 RESID 363 (I): N 129.932 129.932 129.106 0.826 RESID 363 (I): HA 4.801 4.801 4.919 -0.118 RESID 363 (I): CA 60.684 60.684 60.208 0.476 RESID 363 (I): CB 38.474 38.474 39.046 -0.572 RESID 363 (I): H 9.035 9.035 8.787 0.248 RESID 364 (S): N 121.847 121.847 122.827 -0.980 RESID 364 (S): HA 5.572 5.572 5.609 -0.037 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.405 -0.445 RESID 364 (S): H 9.103 9.103 8.767 0.336 RESID 365 (A): N 124.759 124.759 123.384 1.375 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.491 -0.247 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.152 -1.548 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.116 -0.872 RESID 366 (E): CB 33.530 33.530 33.093 0.437 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.533 5.876 RESID 367 (G): CA 45.217 45.217 45.727 -0.510 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.289 -0.772 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.737 -1.901 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.293 -3.264 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.034 2.358 RESID 371 (Q): HA 3.245 3.245 4.027 -0.782 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.570 -0.834 RESID 372 (K): N 119.582 119.582 121.643 -2.061 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.244 -0.734 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.532 0.029 RESID 373 (A): HA 1.911 1.911 2.444 -0.533 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.906 0.550 RESID 373 (A): H 8.369 8.369 7.846 0.523 RESID 374 (V): N 116.556 116.556 117.801 -1.245 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.431 0.519 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.043 -2.895 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.063 0.161 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.965 1.241 RESID 376 (H): HA 4.191 4.191 4.411 -0.220 RESID 376 (H): CA 60.046 60.046 59.031 1.015 RESID 376 (H): CB 32.449 32.449 30.277 2.172 RESID 376 (H): H 8.224 8.224 8.389 -0.165 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.333 -0.331 RESID 377 (L): CA 57.547 57.547 57.552 -0.005 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.199 -0.215 RESID 378 (V): N 120.501 120.501 120.098 0.403 RESID 378 (V): HA 3.557 3.557 3.597 -0.040 RESID 378 (V): CA 66.947 66.947 67.366 -0.419 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.706 0.743 RESID 379 (K): HA 3.981 3.981 4.041 -0.060 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.410 -0.394 RESID 379 (K): H 7.263 7.263 7.434 -0.171 RESID 380 (L): N 119.535 119.535 121.577 -2.042 RESID 380 (L): HA 4.002 4.002 4.282 -0.280 RESID 380 (L): CA 57.488 57.488 58.203 -0.715 RESID 380 (L): CB 42.194 42.194 42.173 0.021 RESID 380 (L): H 7.826 7.826 8.376 -0.550 RESID 381 (M): N 116.889 116.889 117.976 -1.087 RESID 381 (M): HA 3.995 3.995 4.008 -0.013 RESID 381 (M): CA 58.773 58.773 58.971 -0.198 RESID 381 (M): CB 33.840 33.840 32.575 1.266 RESID 381 (M): H 7.990 7.990 8.310 -0.320 RESID 382 (A): N 118.929 118.929 119.761 -0.832 RESID 382 (A): HA 4.282 4.282 4.233 0.049 RESID 382 (A): CA 53.670 53.670 53.880 -0.210 RESID 382 (A): CB 18.999 18.999 18.947 0.052 RESID 382 (A): H 7.659 7.659 7.646 0.013 RESID 383 (E): N 117.106 117.106 117.978 -0.872 RESID 383 (E): HA 4.403 4.403 4.272 0.131 RESID 383 (E): CA 56.005 56.005 56.946 -0.941 RESID 383 (E): CB 30.784 30.784 30.313 0.471 RESID 383 (E): H 7.823 7.823 7.666 0.157 RESID 384 (L): N 122.297 122.297 123.407 -1.110 RESID 384 (L): HA 4.239 4.239 4.130 0.109 RESID 384 (L): CA 56.000 56.000 55.438 0.562 RESID 384 (L): CB 43.082 43.082 41.645 1.437 RESID 384 (L): H 7.236 7.236 7.692 -0.456 N HA C CA CB H RESID 303 (Q): 0.880 0.645 ----- -0.072 -0.090 -0.082 RESID 304 (Q): 2.260 -0.167 ----- 0.990 1.053 -0.091 RESID 305 (E): 0.909 -0.030 ----- -0.105 0.267 -0.207 RESID 306 (V): -0.609 -0.002 ----- 0.280 -0.045 0.868 RESID 307 (T): 0.281 -0.003 ----- -0.494 -0.043 -0.014 RESID 308 (I): -0.212 -0.235 ----- 0.591 -0.554 -0.054 RESID 309 (T): 2.249 0.091 ----- 0.294 0.126 0.109 RESID 310 (A): 4.941 0.020 ----- 0.396 -0.244 -0.177 RESID 311 (P): ----- -0.204 ----- -0.121 0.288 ----- RESID 312 (N): 2.322 0.106 ----- 0.924 1.342 0.711 RESID 313 (G): -1.840 ----- ----- -0.434 ----- -0.138 RESID 314 (L): -0.750 0.064 ----- -0.651 -0.030 0.247 RESID 315 (H): -2.235 0.139 ----- -0.917 -1.039 -1.114 RESID 316 (T): 1.248 ----- ----- ----- ----- -0.433 RESID 317 (R): -1.887 0.059 ----- 0.862 -0.704 -0.035 RESID 318 (P): ----- 0.177 ----- -0.073 0.331 ----- RESID 319 (A): 1.596 -0.287 ----- 0.693 -0.404 0.193 RESID 320 (A): -0.889 -0.007 ----- 0.261 -0.595 0.512 RESID 321 (Q): -0.227 -0.081 ----- 0.287 -0.413 -0.341 RESID 322 (F): 2.073 -0.305 ----- 0.491 0.303 0.092 RESID 323 (V): -0.615 0.284 ----- -0.819 0.593 0.299 RESID 324 (K): 0.526 -0.101 ----- 0.327 0.523 0.003 RESID 325 (E): -0.832 -0.095 ----- -0.123 -0.743 0.290 RESID 326 (A): 2.296 -0.153 ----- 0.292 0.406 0.775 RESID 327 (K): -3.202 -0.229 ----- 0.958 0.691 0.120 RESID 328 (G): 0.396 ----- ----- 0.294 ----- 0.088 RESID 329 (F): 1.074 -0.116 ----- 1.255 -0.217 -0.163 RESID 330 (T): 3.266 -0.149 ----- 0.532 0.184 1.986 RESID 331 (S): 1.751 0.169 ----- 1.288 1.593 1.132 RESID 332 (E): -0.284 -0.044 ----- -0.091 0.060 -0.217 RESID 333 (I): 3.392 0.084 ----- 0.646 0.414 0.596 RESID 334 (T): 3.084 -0.284 ----- 0.057 -0.012 0.834 RESID 335 (V): 1.136 0.001 ----- 0.605 0.472 0.118 RESID 336 (T): -1.677 0.233 ----- -0.573 0.400 0.150 RESID 337 (S): -1.339 -0.095 ----- 0.307 0.699 0.246 RESID 338 (N): 1.835 -0.025 ----- 0.272 -0.139 0.475 RESID 339 (G): 0.206 ----- ----- 0.121 ----- 0.007 RESID 340 (K): 2.763 -0.004 ----- -0.033 0.099 0.294 RESID 341 (S): -0.426 0.051 ----- 0.060 0.548 -0.077 RESID 342 (A): 0.044 -0.063 ----- -0.119 2.033 0.336 RESID 343 (S): -2.012 -0.004 ----- -1.219 0.096 -0.333 RESID 344 (A): -3.290 -0.166 ----- -1.377 1.310 -0.434 RESID 345 (K): -6.916 -0.164 ----- -0.098 0.273 0.033 RESID 346 (S): -1.778 0.360 ----- -1.142 0.904 -0.348 RESID 347 (L): 0.851 -0.115 ----- -1.550 0.501 0.023 RESID 348 (F): -0.086 -0.058 ----- -0.281 0.691 0.348 RESID 349 (K): -1.186 0.065 ----- -0.682 -0.372 0.222 RESID 350 (L): 5.890 -0.270 ----- 0.547 0.808 0.671 RESID 351 (Q): -4.722 0.010 ----- 0.398 0.140 0.129 RESID 352 (T): 1.603 ----- ----- 1.098 0.679 -0.035 RESID 353 (L): -1.124 -0.293 ----- 1.121 -0.952 0.215 RESID 354 (G): 0.416 ----- ----- 1.889 ----- 0.054 RESID 355 (L): 1.291 -0.403 ----- 0.600 0.383 0.316 RESID 356 (T): -1.314 -0.182 ----- 0.334 0.530 -0.380 RESID 357 (Q): 1.427 -0.251 ----- 0.924 -0.981 0.186 RESID 358 (G): 0.989 ----- ----- -0.360 ----- -0.054 RESID 359 (T): 1.098 -0.314 ----- 0.648 -0.591 0.336 RESID 360 (V): 1.655 -0.095 ----- 0.141 -0.565 0.083 RESID 361 (V): 1.274 0.101 ----- -0.047 0.396 0.213 RESID 362 (T): -0.384 0.047 ----- -0.189 0.002 0.512 RESID 363 (I): 0.826 -0.118 ----- 0.476 -0.572 0.248 RESID 364 (S): -0.980 -0.037 ----- -0.747 -0.445 0.336 RESID 365 (A): 1.375 0.215 ----- -0.247 1.927 0.107 RESID 366 (E): -1.548 0.292 ----- -0.872 0.437 -0.060 RESID 367 (G): 5.876 ----- ----- -0.510 ----- 1.656 RESID 368 (E): -0.772 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.901 0.112 ----- -1.483 0.433 -0.540 RESID 370 (E): -3.264 -0.057 ----- -0.140 -1.260 -0.779 RESID 371 (Q): 2.358 -0.782 ----- 0.331 -0.546 -0.834 RESID 372 (K): -2.061 -0.468 ----- -0.734 0.225 -0.356 RESID 373 (A): 0.029 -0.533 ----- -0.751 0.550 0.523 RESID 374 (V): -1.245 -0.297 ----- 0.428 0.519 -0.274 RESID 375 (E): -2.895 -0.216 ----- 0.161 -0.085 -0.277 RESID 376 (H): 1.241 -0.220 ----- 1.015 2.172 -0.165 RESID 377 (L): -0.843 -0.331 ----- -0.005 -1.254 -0.215 RESID 378 (V): 0.403 -0.040 ----- -0.419 -0.181 0.466 RESID 379 (K): 0.743 -0.060 ----- -0.297 -0.394 -0.171 RESID 380 (L): -2.042 -0.280 ----- -0.715 0.021 -0.550 RESID 381 (M): -1.087 -0.013 ----- -0.198 1.266 -0.320 RESID 382 (A): -0.832 0.049 ----- -0.210 0.052 0.013 RESID 383 (E): -0.872 0.131 ----- -0.941 0.471 0.157 RESID 384 (L): -1.110 0.109 ----- 0.562 1.437 -0.456 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 80 Average Difference: -0.107 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.063 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.676 ppm Count: 82 Average Difference: -0.042 +/- 0.679 ppm DATA CS_STAT_INFO CB RMS: 0.743 ppm Count: 76 Average Difference: -0.184 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 80 Average Difference: -0.098 +/- 0.479 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.905 -0.467 RESID 302 (F): CB 42.911 42.911 43.238 -0.327 RESID 303 (Q): N 123.252 123.252 122.388 0.864 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.846 -0.070 RESID 303 (Q): CB 32.679 32.679 32.770 -0.091 RESID 303 (Q): H 7.661 7.661 7.742 -0.081 RESID 304 (Q): N 119.696 119.696 117.437 2.259 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.693 0.993 RESID 304 (Q): CB 34.664 34.664 33.611 1.053 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.660 0.917 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.136 -0.102 RESID 305 (E): CB 32.232 32.232 31.966 0.266 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.814 -0.615 RESID 306 (V): HA 4.509 4.509 4.511 -0.002 RESID 306 (V): CA 60.379 60.379 60.096 0.283 RESID 306 (V): CB 35.210 35.210 35.253 -0.043 RESID 306 (V): H 9.312 9.312 8.443 0.869 RESID 307 (T): N 123.431 123.431 123.154 0.277 RESID 307 (T): HA 4.824 4.824 4.826 -0.002 RESID 307 (T): CA 62.019 62.019 62.515 -0.496 RESID 307 (T): CB 69.679 69.679 69.721 -0.042 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.496 -0.212 RESID 308 (I): HA 3.908 3.908 4.142 -0.234 RESID 308 (I): CA 62.003 62.003 61.409 0.594 RESID 308 (I): CB 37.381 37.381 37.940 -0.559 RESID 308 (I): H 8.772 8.772 8.826 -0.054 RESID 309 (T): N 121.688 121.688 119.441 2.247 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.236 0.290 RESID 309 (T): CB 69.465 69.465 69.344 0.121 RESID 309 (T): H 8.530 8.530 8.422 0.108 RESID 310 (A): N 131.267 131.267 125.972 5.295 RESID 310 (A): HA 4.475 4.475 4.534 -0.059 RESID 310 (A): CA 50.974 50.974 50.428 0.546 RESID 310 (A): CB 18.213 18.213 18.759 -0.546 RESID 310 (A): H 7.615 7.615 7.835 -0.220 RESID 311 (P): HA 4.130 4.130 4.171 -0.041 RESID 311 (P): CA 65.305 65.305 65.612 -0.307 RESID 311 (P): CB 32.111 32.111 32.005 0.106 RESID 312 (N): N 115.324 115.324 113.990 1.334 RESID 312 (N): HA 4.829 4.829 4.839 -0.010 RESID 312 (N): CA 52.752 52.752 52.002 0.750 RESID 312 (N): CB 38.738 38.738 38.793 -0.055 RESID 312 (N): H 8.863 8.863 8.291 0.572 RESID 313 (G): N 107.372 107.372 109.082 -1.710 RESID 313 (G): CA 45.182 45.182 45.557 -0.375 RESID 313 (G): H 8.028 8.028 8.259 -0.231 RESID 314 (L): N 124.337 124.337 125.770 -1.433 RESID 314 (L): HA 4.453 4.453 4.291 0.162 RESID 314 (L): CA 53.395 53.395 53.773 -0.378 RESID 314 (L): CB 40.823 40.823 41.027 -0.204 RESID 314 (L): H 8.270 8.270 7.922 0.348 RESID 315 (H): N 120.117 120.117 120.322 -0.205 RESID 315 (H): HA 4.744 4.744 4.619 0.125 RESID 315 (H): CA 54.680 54.680 55.075 -0.395 RESID 315 (H): CB 29.646 29.646 29.970 -0.324 RESID 315 (H): H 6.735 6.735 7.462 -0.727 RESID 316 (T): N 114.368 114.368 112.747 1.621 RESID 316 (T): H 8.220 8.220 8.469 -0.249 RESID 317 (R): N 118.975 118.975 121.534 -2.559 RESID 317 (R): HA 4.309 4.309 4.282 0.027 RESID 317 (R): CA 61.555 61.555 60.274 1.281 RESID 317 (R): CB 27.405 27.405 28.266 -0.861 RESID 317 (R): H 8.604 8.604 8.911 -0.307 RESID 318 (P): HA 4.483 4.483 4.345 0.138 RESID 318 (P): CA 65.177 65.177 65.242 -0.064 RESID 318 (P): CB 31.262 31.262 30.888 0.374 RESID 319 (A): N 122.386 122.386 120.810 1.576 RESID 319 (A): HA 3.798 3.798 4.087 -0.289 RESID 319 (A): CA 55.718 55.718 55.039 0.679 RESID 319 (A): CB 17.611 17.611 18.029 -0.418 RESID 319 (A): H 8.404 8.404 8.175 0.229 RESID 320 (A): N 120.093 120.093 120.986 -0.893 RESID 320 (A): HA 4.010 4.010 4.021 -0.011 RESID 320 (A): CA 55.198 55.198 54.946 0.252 RESID 320 (A): CB 17.559 17.559 18.149 -0.590 RESID 320 (A): H 8.378 8.378 7.818 0.560 RESID 321 (Q): N 119.279 119.279 119.481 -0.202 RESID 321 (Q): HA 3.962 3.962 4.049 -0.087 RESID 321 (Q): CA 59.094 59.094 58.802 0.292 RESID 321 (Q): CB 28.365 28.365 28.798 -0.433 RESID 321 (Q): H 7.534 7.534 7.875 -0.341 RESID 322 (F): N 122.582 122.582 120.566 2.016 RESID 322 (F): HA 3.879 3.879 4.182 -0.303 RESID 322 (F): CA 62.156 62.156 61.675 0.481 RESID 322 (F): CB 39.426 39.426 39.116 0.310 RESID 322 (F): H 8.497 8.497 8.416 0.081 RESID 323 (V): N 120.113 120.113 120.716 -0.603 RESID 323 (V): HA 4.131 4.131 3.848 0.283 RESID 323 (V): CA 65.234 65.234 65.961 -0.727 RESID 323 (V): CB 32.112 32.112 31.490 0.622 RESID 323 (V): H 8.447 8.447 8.149 0.298 RESID 324 (K): N 119.928 119.928 119.405 0.523 RESID 324 (K): HA 3.805 3.805 3.907 -0.102 RESID 324 (K): CA 60.199 60.199 59.875 0.324 RESID 324 (K): CB 32.690 32.690 32.166 0.524 RESID 324 (K): H 7.942 7.942 7.940 0.002 RESID 325 (E): N 118.058 118.058 118.898 -0.840 RESID 325 (E): HA 3.942 3.942 4.036 -0.094 RESID 325 (E): CA 58.829 58.829 58.952 -0.123 RESID 325 (E): CB 28.983 28.983 29.722 -0.739 RESID 325 (E): H 8.029 8.029 7.739 0.290 RESID 326 (A): N 125.662 125.662 123.367 2.295 RESID 326 (A): HA 3.930 3.930 4.081 -0.151 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.058 0.779 RESID 327 (K): N 113.329 113.329 116.521 -3.192 RESID 327 (K): HA 3.880 3.880 4.109 -0.229 RESID 327 (K): CA 59.161 59.161 58.199 0.962 RESID 327 (K): CB 32.983 32.983 32.291 0.692 RESID 327 (K): H 8.036 8.036 7.915 0.121 RESID 328 (G): N 106.572 106.572 106.180 0.392 RESID 328 (G): CA 45.161 45.161 44.868 0.293 RESID 328 (G): H 7.541 7.541 7.454 0.087 RESID 329 (F): N 120.541 120.541 119.468 1.073 RESID 329 (F): HA 4.690 4.690 4.805 -0.115 RESID 329 (F): CA 57.434 57.434 56.180 1.254 RESID 329 (F): CB 40.300 40.300 40.513 -0.213 RESID 329 (F): H 7.375 7.375 7.538 -0.163 RESID 330 (T): N 119.649 119.649 116.382 3.267 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.508 0.534 RESID 330 (T): CB 69.142 69.142 68.958 0.184 RESID 330 (T): H 11.016 11.016 9.030 1.986 RESID 331 (S): N 120.899 120.899 119.145 1.754 RESID 331 (S): HA 4.379 4.379 4.211 0.168 RESID 331 (S): CA 61.356 61.356 60.065 1.291 RESID 331 (S): CB 65.564 65.564 63.972 1.592 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.280 -0.281 RESID 332 (E): HA 4.402 4.402 4.446 -0.043 RESID 332 (E): CA 56.062 56.062 56.158 -0.096 RESID 332 (E): CB 30.160 30.160 30.100 0.060 RESID 332 (E): H 7.870 7.870 8.087 -0.217 RESID 333 (I): N 129.906 129.906 126.513 3.393 RESID 333 (I): HA 5.089 5.089 5.005 0.084 RESID 333 (I): CA 60.513 60.513 59.866 0.647 RESID 333 (I): CB 41.969 41.969 41.557 0.412 RESID 333 (I): H 9.133 9.133 8.536 0.597 RESID 334 (T): N 125.969 125.969 122.891 3.078 RESID 334 (T): HA 4.911 4.911 5.194 -0.283 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.546 -0.009 RESID 334 (T): H 9.741 9.741 8.906 0.835 RESID 335 (V): N 126.978 126.978 125.859 1.119 RESID 335 (V): HA 4.851 4.851 4.848 0.003 RESID 335 (V): CA 60.856 60.856 60.252 0.604 RESID 335 (V): CB 33.449 33.449 32.961 0.488 RESID 335 (V): H 9.304 9.304 9.184 0.120 RESID 336 (T): N 123.085 123.085 124.763 -1.678 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.658 0.400 RESID 336 (T): H 8.966 8.966 8.811 0.155 RESID 337 (S): N 119.881 119.881 121.220 -1.339 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.318 0.310 RESID 337 (S): CB 65.239 65.239 64.540 0.699 RESID 337 (S): H 9.168 9.168 8.923 0.245 RESID 338 (N): N 128.649 128.649 126.818 1.831 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.761 0.208 RESID 339 (G): CA 45.494 45.494 45.373 0.121 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.292 2.761 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.111 0.096 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.843 -0.431 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.284 0.015 RESID 342 (A): HA 4.559 4.559 4.768 -0.209 RESID 342 (A): CA 51.170 51.170 51.178 -0.009 RESID 342 (A): CB 23.722 23.722 22.556 1.166 RESID 342 (A): H 9.161 9.161 8.888 0.273 RESID 343 (S): N 114.489 114.489 116.572 -2.083 RESID 343 (S): HA 4.789 4.789 4.779 0.010 RESID 343 (S): CA 57.203 57.203 57.616 -0.413 RESID 343 (S): CB 64.046 64.046 64.155 -0.109 RESID 343 (S): H 8.219 8.219 8.880 -0.661 RESID 344 (A): N 127.163 127.163 130.443 -3.280 RESID 344 (A): HA 4.189 4.189 4.353 -0.164 RESID 344 (A): CA 52.658 52.658 54.038 -1.379 RESID 344 (A): CB 20.200 20.200 18.886 1.314 RESID 344 (A): H 8.415 8.415 8.851 -0.436 RESID 345 (K): N 108.619 108.619 115.492 -6.873 RESID 345 (K): HA 4.311 4.311 4.482 -0.171 RESID 345 (K): CA 55.802 55.802 55.630 0.172 RESID 345 (K): CB 33.148 33.148 32.858 0.289 RESID 345 (K): H 7.687 7.687 7.735 -0.048 RESID 346 (S): N 114.697 114.697 115.331 -0.634 RESID 346 (S): HA 5.110 5.110 4.771 0.339 RESID 346 (S): CA 55.051 55.051 56.778 -1.726 RESID 346 (S): CB 64.795 64.795 64.442 0.353 RESID 346 (S): H 7.188 7.188 7.649 -0.461 RESID 347 (L): N 131.759 131.759 128.543 3.216 RESID 347 (L): HA 4.020 4.020 4.070 -0.050 RESID 347 (L): CA 55.832 55.832 57.635 -1.803 RESID 347 (L): CB 42.283 42.283 41.998 0.285 RESID 347 (L): H 8.980 8.980 8.802 0.178 RESID 348 (F): N 116.329 116.329 116.990 -0.661 RESID 348 (F): HA 4.104 4.104 4.123 -0.019 RESID 348 (F): CA 60.981 60.981 61.633 -0.652 RESID 348 (F): CB 39.005 39.005 38.397 0.608 RESID 348 (F): H 8.385 8.385 8.057 0.328 RESID 349 (K): N 117.450 117.450 118.584 -1.134 RESID 349 (K): HA 4.246 4.246 4.190 0.056 RESID 349 (K): CA 57.658 57.658 58.315 -0.657 RESID 349 (K): CB 31.969 31.969 31.943 0.026 RESID 349 (K): H 7.833 7.833 7.869 -0.036 RESID 350 (L): N 125.234 125.234 119.267 5.967 RESID 350 (L): HA 3.736 3.736 4.024 -0.288 RESID 350 (L): CA 58.666 58.666 58.011 0.655 RESID 350 (L): CB 42.628 42.628 41.775 0.853 RESID 350 (L): H 8.670 8.670 7.996 0.674 RESID 351 (Q): N 112.289 112.289 117.185 -4.896 RESID 351 (Q): HA 4.099 4.099 4.124 -0.025 RESID 351 (Q): CA 58.238 58.238 57.486 0.752 RESID 351 (Q): CB 28.978 28.978 28.479 0.499 RESID 351 (Q): H 7.867 7.867 7.801 0.066 RESID 352 (T): N 110.209 110.209 108.375 1.834 RESID 352 (T): CA 63.555 63.555 62.311 1.244 RESID 352 (T): CB 70.209 70.209 69.394 0.815 RESID 352 (T): H 7.570 7.570 7.597 -0.027 RESID 353 (L): N 121.706 121.706 122.760 -1.054 RESID 353 (L): HA 4.220 4.220 4.512 -0.292 RESID 353 (L): CA 55.049 55.049 53.899 1.150 RESID 353 (L): CB 42.437 42.437 43.411 -0.974 RESID 353 (L): H 7.516 7.516 7.299 0.217 RESID 354 (G): N 108.885 108.885 108.457 0.428 RESID 354 (G): CA 46.778 46.778 44.890 1.888 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.673 1.369 RESID 355 (L): HA 4.289 4.289 4.684 -0.395 RESID 355 (L): CA 53.624 53.624 53.038 0.586 RESID 355 (L): CB 41.233 41.233 40.982 0.251 RESID 355 (L): H 8.504 8.504 8.167 0.337 RESID 356 (T): N 110.927 110.927 112.873 -1.946 RESID 356 (T): HA 4.220 4.220 4.419 -0.199 RESID 356 (T): CA 60.623 60.623 59.948 0.675 RESID 356 (T): CB 70.600 70.600 70.181 0.419 RESID 356 (T): H 7.201 7.201 7.579 -0.378 RESID 357 (Q): N 123.061 123.061 121.891 1.170 RESID 357 (Q): HA 3.619 3.619 3.885 -0.266 RESID 357 (Q): CA 58.575 58.575 57.645 0.930 RESID 357 (Q): CB 27.945 27.945 28.942 -0.997 RESID 357 (Q): H 8.957 8.957 8.794 0.163 RESID 358 (G): N 116.728 116.728 115.737 0.991 RESID 358 (G): CA 44.650 44.650 45.013 -0.363 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.419 1.106 RESID 359 (T): HA 4.007 4.007 4.323 -0.316 RESID 359 (T): CA 64.372 64.372 63.723 0.649 RESID 359 (T): CB 69.436 69.436 70.029 -0.593 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.222 1.658 RESID 360 (V): HA 4.441 4.441 4.534 -0.093 RESID 360 (V): CA 62.348 62.348 62.208 0.140 RESID 360 (V): CB 31.958 31.958 32.524 -0.566 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.497 1.281 RESID 361 (V): HA 5.050 5.050 4.948 0.102 RESID 361 (V): CA 58.716 58.716 58.763 -0.047 RESID 361 (V): CB 34.378 34.378 33.983 0.396 RESID 361 (V): H 9.272 9.272 9.058 0.214 RESID 362 (T): N 118.467 118.467 118.874 -0.407 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.700 -0.193 RESID 362 (T): CB 70.097 70.097 70.089 0.008 RESID 362 (T): H 8.869 8.869 8.354 0.515 RESID 363 (I): N 129.932 129.932 129.114 0.818 RESID 363 (I): HA 4.801 4.801 4.917 -0.116 RESID 363 (I): CA 60.684 60.684 60.207 0.477 RESID 363 (I): CB 38.474 38.474 39.041 -0.567 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.831 -0.984 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.402 -0.442 RESID 364 (S): H 9.103 9.103 8.768 0.335 RESID 365 (A): N 124.759 124.759 123.386 1.373 RESID 365 (A): HA 5.640 5.640 5.424 0.216 RESID 365 (A): CA 50.244 50.244 50.492 -0.248 RESID 365 (A): CB 25.272 25.272 23.343 1.929 RESID 365 (A): H 9.213 9.213 9.106 0.107 RESID 366 (E): N 119.604 119.604 121.158 -1.554 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.118 -0.874 RESID 366 (E): CB 33.530 33.530 33.088 0.442 RESID 366 (E): H 8.348 8.348 8.408 -0.060 RESID 367 (G): N 119.409 119.409 113.528 5.881 RESID 367 (G): CA 45.217 45.217 45.728 -0.512 RESID 367 (G): H 10.228 10.228 8.571 1.657 RESID 368 (E): N 119.517 119.517 120.291 -0.774 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.742 -1.906 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.394 0.432 RESID 369 (D): H 7.227 7.227 7.766 -0.539 RESID 370 (E): N 117.029 117.029 120.290 -3.261 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.642 -0.779 RESID 371 (Q): N 120.392 120.392 118.034 2.358 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.463 0.332 RESID 371 (Q): CB 26.887 26.887 27.433 -0.546 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.646 -2.064 RESID 372 (K): HA 3.842 3.842 4.310 -0.468 RESID 372 (K): CA 58.510 58.510 59.246 -0.736 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.527 0.034 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.636 -0.750 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.845 0.524 RESID 374 (V): N 116.556 116.556 117.796 -1.240 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.965 0.428 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.521 -0.275 RESID 375 (E): N 117.148 117.148 120.044 -2.896 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.062 0.162 RESID 375 (E): CB 29.464 29.464 29.549 -0.085 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.966 1.240 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.027 1.019 RESID 376 (H): CB 32.449 32.449 30.276 2.173 RESID 376 (H): H 8.224 8.224 8.390 -0.167 RESID 377 (L): N 119.809 119.809 120.652 -0.843 RESID 377 (L): HA 4.002 4.002 4.330 -0.328 RESID 377 (L): CA 57.547 57.547 57.551 -0.004 RESID 377 (L): CB 40.854 40.854 42.107 -1.253 RESID 377 (L): H 7.984 7.984 8.200 -0.216 RESID 378 (V): N 120.501 120.501 120.090 0.411 RESID 378 (V): HA 3.557 3.557 3.595 -0.038 RESID 378 (V): CA 66.947 66.947 67.360 -0.413 RESID 378 (V): CB 31.578 31.578 31.759 -0.181 RESID 378 (V): H 8.946 8.946 8.479 0.467 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.732 -0.295 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.573 -2.038 RESID 380 (L): HA 4.002 4.002 4.277 -0.275 RESID 380 (L): CA 57.488 57.488 58.199 -0.711 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.371 -0.545 RESID 381 (M): N 116.889 116.889 117.968 -1.079 RESID 381 (M): HA 3.995 3.995 3.997 -0.002 RESID 381 (M): CA 58.773 58.773 58.964 -0.191 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.302 -0.312 RESID 382 (A): N 118.929 118.929 119.755 -0.826 RESID 382 (A): HA 4.282 4.282 4.231 0.051 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.945 0.054 RESID 382 (A): H 7.659 7.659 7.640 0.019 RESID 383 (E): N 117.106 117.106 117.606 -0.500 RESID 383 (E): HA 4.403 4.403 4.236 0.167 RESID 383 (E): CA 56.005 56.005 57.157 -1.153 RESID 383 (E): CB 30.784 30.784 30.409 0.375 RESID 383 (E): H 7.823 7.823 7.673 0.150 RESID 384 (L): N 122.297 122.297 122.344 -0.047 RESID 384 (L): HA 4.239 4.239 4.119 0.120 RESID 384 (L): CA 56.000 56.000 55.326 0.674 RESID 384 (L): CB 43.082 43.082 41.545 1.537 RESID 384 (L): H 7.236 7.236 7.743 -0.507 N HA C CA CB H RESID 303 (Q): 0.864 0.645 ----- -0.070 -0.091 -0.081 RESID 304 (Q): 2.259 -0.167 ----- 0.993 1.053 -0.091 RESID 305 (E): 0.917 -0.029 ----- -0.102 0.266 -0.207 RESID 306 (V): -0.615 -0.002 ----- 0.283 -0.043 0.869 RESID 307 (T): 0.277 -0.002 ----- -0.496 -0.042 -0.014 RESID 308 (I): -0.212 -0.234 ----- 0.594 -0.559 -0.054 RESID 309 (T): 2.247 0.087 ----- 0.290 0.121 0.108 RESID 310 (A): 5.295 -0.059 ----- 0.546 -0.546 -0.220 RESID 311 (P): ----- -0.041 ----- -0.307 0.106 ----- RESID 312 (N): 1.334 -0.010 ----- 0.750 -0.055 0.572 RESID 313 (G): -1.710 ----- ----- -0.375 ----- -0.231 RESID 314 (L): -1.433 0.162 ----- -0.378 -0.204 0.348 RESID 315 (H): -0.205 0.125 ----- -0.395 -0.324 -0.727 RESID 316 (T): 1.621 ----- ----- ----- ----- -0.249 RESID 317 (R): -2.559 0.027 ----- 1.281 -0.861 -0.307 RESID 318 (P): ----- 0.138 ----- -0.064 0.374 ----- RESID 319 (A): 1.576 -0.289 ----- 0.679 -0.418 0.229 RESID 320 (A): -0.893 -0.011 ----- 0.252 -0.590 0.560 RESID 321 (Q): -0.202 -0.087 ----- 0.292 -0.433 -0.341 RESID 322 (F): 2.016 -0.303 ----- 0.481 0.310 0.081 RESID 323 (V): -0.603 0.283 ----- -0.727 0.622 0.298 RESID 324 (K): 0.523 -0.102 ----- 0.324 0.524 0.002 RESID 325 (E): -0.840 -0.094 ----- -0.123 -0.739 0.290 RESID 326 (A): 2.295 -0.151 ----- 0.292 0.408 0.779 RESID 327 (K): -3.192 -0.229 ----- 0.962 0.692 0.121 RESID 328 (G): 0.392 ----- ----- 0.293 ----- 0.087 RESID 329 (F): 1.073 -0.115 ----- 1.254 -0.213 -0.163 RESID 330 (T): 3.267 -0.149 ----- 0.534 0.184 1.986 RESID 331 (S): 1.754 0.168 ----- 1.291 1.592 1.133 RESID 332 (E): -0.281 -0.043 ----- -0.096 0.060 -0.217 RESID 333 (I): 3.393 0.084 ----- 0.647 0.412 0.597 RESID 334 (T): 3.078 -0.283 ----- 0.057 -0.009 0.835 RESID 335 (V): 1.119 0.003 ----- 0.604 0.488 0.120 RESID 336 (T): -1.678 0.235 ----- -0.574 0.400 0.155 RESID 337 (S): -1.339 -0.095 ----- 0.310 0.699 0.245 RESID 338 (N): 1.831 -0.025 ----- 0.270 -0.140 0.475 RESID 339 (G): 0.208 ----- ----- 0.121 ----- 0.007 RESID 340 (K): 2.761 -0.004 ----- -0.033 0.096 0.293 RESID 341 (S): -0.431 0.052 ----- 0.060 0.547 -0.077 RESID 342 (A): 0.015 -0.209 ----- -0.009 1.166 0.273 RESID 343 (S): -2.083 0.010 ----- -0.413 -0.109 -0.661 RESID 344 (A): -3.280 -0.164 ----- -1.379 1.314 -0.436 RESID 345 (K): -6.873 -0.171 ----- 0.172 0.289 -0.048 RESID 346 (S): -0.634 0.339 ----- -1.726 0.353 -0.461 RESID 347 (L): 3.216 -0.050 ----- -1.803 0.285 0.178 RESID 348 (F): -0.661 -0.019 ----- -0.652 0.608 0.328 RESID 349 (K): -1.134 0.056 ----- -0.657 0.026 -0.036 RESID 350 (L): 5.967 -0.288 ----- 0.655 0.853 0.674 RESID 351 (Q): -4.896 -0.025 ----- 0.752 0.499 0.066 RESID 352 (T): 1.834 ----- ----- 1.244 0.815 -0.027 RESID 353 (L): -1.054 -0.292 ----- 1.150 -0.974 0.217 RESID 354 (G): 0.428 ----- ----- 1.888 ----- 0.054 RESID 355 (L): 1.369 -0.395 ----- 0.586 0.251 0.337 RESID 356 (T): -1.946 -0.199 ----- 0.675 0.419 -0.378 RESID 357 (Q): 1.170 -0.266 ----- 0.930 -0.997 0.163 RESID 358 (G): 0.991 ----- ----- -0.363 ----- -0.058 RESID 359 (T): 1.106 -0.316 ----- 0.649 -0.593 0.333 RESID 360 (V): 1.658 -0.093 ----- 0.140 -0.566 0.083 RESID 361 (V): 1.281 0.102 ----- -0.047 0.396 0.214 RESID 362 (T): -0.407 0.048 ----- -0.193 0.008 0.515 RESID 363 (I): 0.818 -0.116 ----- 0.477 -0.567 0.247 RESID 364 (S): -0.984 -0.035 ----- -0.747 -0.442 0.335 RESID 365 (A): 1.373 0.216 ----- -0.248 1.929 0.107 RESID 366 (E): -1.554 0.292 ----- -0.874 0.442 -0.060 RESID 367 (G): 5.881 ----- ----- -0.512 ----- 1.657 RESID 368 (E): -0.774 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.906 0.112 ----- -1.483 0.432 -0.539 RESID 370 (E): -3.261 -0.057 ----- -0.140 -1.260 -0.779 RESID 371 (Q): 2.358 -0.781 ----- 0.332 -0.546 -0.833 RESID 372 (K): -2.064 -0.468 ----- -0.736 0.225 -0.356 RESID 373 (A): 0.034 -0.532 ----- -0.750 0.551 0.524 RESID 374 (V): -1.240 -0.297 ----- 0.428 0.520 -0.275 RESID 375 (E): -2.896 -0.216 ----- 0.162 -0.085 -0.277 RESID 376 (H): 1.240 -0.219 ----- 1.019 2.173 -0.167 RESID 377 (L): -0.843 -0.328 ----- -0.004 -1.253 -0.216 RESID 378 (V): 0.411 -0.038 ----- -0.413 -0.181 0.467 RESID 379 (K): 0.741 -0.058 ----- -0.295 -0.392 -0.169 RESID 380 (L): -2.038 -0.275 ----- -0.711 0.025 -0.545 RESID 381 (M): -1.079 -0.002 ----- -0.191 1.272 -0.312 RESID 382 (A): -0.826 0.051 ----- -0.207 0.054 0.019 RESID 383 (E): -0.500 0.167 ----- -1.153 0.375 0.150 RESID 384 (L): -0.047 0.120 ----- 0.674 1.537 -0.507 DATA CS_STAT_INFO N RMS: 2.153 ppm Count: 80 Average Difference: -0.160 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 77 Average Difference: 0.065 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.703 ppm Count: 82 Average Difference: -0.066 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 0.694 ppm Count: 76 Average Difference: -0.149 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 80 Average Difference: -0.091 +/- 0.476 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 302 (F): HA 4.763 4.763 4.966 -0.203 RESID 302 (F): CA 57.438 57.438 57.907 -0.469 RESID 302 (F): CB 42.911 42.911 43.237 -0.326 RESID 303 (Q): N 123.252 123.252 122.381 0.871 RESID 303 (Q): HA 5.706 5.706 5.061 0.645 RESID 303 (Q): CA 53.776 53.776 53.845 -0.069 RESID 303 (Q): CB 32.679 32.679 32.770 -0.090 RESID 303 (Q): H 7.661 7.661 7.741 -0.080 RESID 304 (Q): N 119.696 119.696 117.433 2.263 RESID 304 (Q): HA 4.361 4.361 4.528 -0.167 RESID 304 (Q): CA 55.686 55.686 54.691 0.995 RESID 304 (Q): CB 34.664 34.664 33.609 1.055 RESID 304 (Q): H 8.527 8.527 8.618 -0.091 RESID 305 (E): N 123.577 123.577 122.661 0.916 RESID 305 (E): HA 5.361 5.361 5.390 -0.029 RESID 305 (E): CA 55.034 55.034 55.136 -0.102 RESID 305 (E): CB 32.232 32.232 31.965 0.267 RESID 305 (E): H 8.376 8.376 8.583 -0.207 RESID 306 (V): N 122.199 122.199 122.810 -0.611 RESID 306 (V): HA 4.509 4.509 4.510 -0.001 RESID 306 (V): CA 60.379 60.379 60.099 0.280 RESID 306 (V): CB 35.210 35.210 35.251 -0.041 RESID 306 (V): H 9.312 9.312 8.442 0.870 RESID 307 (T): N 123.431 123.431 123.161 0.270 RESID 307 (T): HA 4.824 4.824 4.827 -0.003 RESID 307 (T): CA 62.019 62.019 62.522 -0.503 RESID 307 (T): CB 69.679 69.679 69.719 -0.040 RESID 307 (T): H 8.306 8.306 8.320 -0.014 RESID 308 (I): N 127.284 127.284 127.489 -0.205 RESID 308 (I): HA 3.908 3.908 4.143 -0.235 RESID 308 (I): CA 62.003 62.003 61.403 0.600 RESID 308 (I): CB 37.381 37.381 37.949 -0.568 RESID 308 (I): H 8.772 8.772 8.827 -0.055 RESID 309 (T): N 121.688 121.688 119.440 2.248 RESID 309 (T): HA 4.486 4.486 4.399 0.087 RESID 309 (T): CA 61.526 61.526 61.234 0.292 RESID 309 (T): CB 69.465 69.465 69.344 0.121 RESID 309 (T): H 8.530 8.530 8.424 0.106 RESID 310 (A): N 131.267 131.267 126.333 4.934 RESID 310 (A): HA 4.475 4.475 4.481 -0.006 RESID 310 (A): CA 50.974 50.974 50.598 0.376 RESID 310 (A): CB 18.213 18.213 18.507 -0.294 RESID 310 (A): H 7.615 7.615 7.801 -0.186 RESID 311 (P): HA 4.130 4.130 4.170 -0.040 RESID 311 (P): CA 65.305 65.305 65.612 -0.307 RESID 311 (P): CB 32.111 32.111 32.004 0.107 RESID 312 (N): N 115.324 115.324 114.010 1.314 RESID 312 (N): HA 4.829 4.829 4.837 -0.008 RESID 312 (N): CA 52.752 52.752 52.008 0.744 RESID 312 (N): CB 38.738 38.738 38.811 -0.073 RESID 312 (N): H 8.863 8.863 8.274 0.589 RESID 313 (G): N 107.372 107.372 109.066 -1.694 RESID 313 (G): CA 45.182 45.182 45.546 -0.364 RESID 313 (G): H 8.028 8.028 8.257 -0.229 RESID 314 (L): N 124.337 124.337 125.739 -1.402 RESID 314 (L): HA 4.453 4.453 4.288 0.165 RESID 314 (L): CA 53.395 53.395 53.698 -0.303 RESID 314 (L): CB 40.823 40.823 40.956 -0.133 RESID 314 (L): H 8.270 8.270 7.884 0.386 RESID 315 (H): N 120.117 120.117 119.873 0.244 RESID 315 (H): HA 4.744 4.744 4.553 0.191 RESID 315 (H): CA 54.680 54.680 55.198 -0.518 RESID 315 (H): CB 29.646 29.646 29.811 -0.165 RESID 315 (H): H 6.735 6.735 7.516 -0.781 RESID 316 (T): N 114.368 114.368 113.279 1.089 RESID 316 (T): H 8.220 8.220 8.537 -0.317 RESID 317 (R): N 118.975 118.975 121.418 -2.443 RESID 317 (R): HA 4.309 4.309 4.248 0.061 RESID 317 (R): CA 61.555 61.555 60.403 1.152 RESID 317 (R): CB 27.405 27.405 28.394 -0.989 RESID 317 (R): H 8.604 8.604 8.907 -0.303 RESID 318 (P): HA 4.483 4.483 4.327 0.156 RESID 318 (P): CA 65.177 65.177 65.226 -0.049 RESID 318 (P): CB 31.262 31.262 30.848 0.414 RESID 319 (A): N 122.386 122.386 120.832 1.554 RESID 319 (A): HA 3.798 3.798 4.088 -0.290 RESID 319 (A): CA 55.718 55.718 55.035 0.683 RESID 319 (A): CB 17.611 17.611 18.030 -0.419 RESID 319 (A): H 8.404 8.404 8.167 0.237 RESID 320 (A): N 120.093 120.093 120.975 -0.882 RESID 320 (A): HA 4.010 4.010 4.022 -0.012 RESID 320 (A): CA 55.198 55.198 54.945 0.253 RESID 320 (A): CB 17.559 17.559 18.171 -0.612 RESID 320 (A): H 8.378 8.378 7.862 0.516 RESID 321 (Q): N 119.279 119.279 119.531 -0.252 RESID 321 (Q): HA 3.962 3.962 4.048 -0.086 RESID 321 (Q): CA 59.094 59.094 58.811 0.283 RESID 321 (Q): CB 28.365 28.365 28.779 -0.414 RESID 321 (Q): H 7.534 7.534 7.880 -0.346 RESID 322 (F): N 122.582 122.582 120.522 2.060 RESID 322 (F): HA 3.879 3.879 4.182 -0.303 RESID 322 (F): CA 62.156 62.156 61.659 0.497 RESID 322 (F): CB 39.426 39.426 39.121 0.305 RESID 322 (F): H 8.497 8.497 8.410 0.087 RESID 323 (V): N 120.113 120.113 120.728 -0.615 RESID 323 (V): HA 4.131 4.131 3.846 0.285 RESID 323 (V): CA 65.234 65.234 66.007 -0.773 RESID 323 (V): CB 32.112 32.112 31.507 0.605 RESID 323 (V): H 8.447 8.447 8.148 0.299 RESID 324 (K): N 119.928 119.928 119.402 0.526 RESID 324 (K): HA 3.805 3.805 3.905 -0.100 RESID 324 (K): CA 60.199 60.199 59.874 0.325 RESID 324 (K): CB 32.690 32.690 32.165 0.525 RESID 324 (K): H 7.942 7.942 7.939 0.003 RESID 325 (E): N 118.058 118.058 118.903 -0.845 RESID 325 (E): HA 3.942 3.942 4.036 -0.094 RESID 325 (E): CA 58.829 58.829 58.949 -0.120 RESID 325 (E): CB 28.983 28.983 29.723 -0.740 RESID 325 (E): H 8.029 8.029 7.738 0.291 RESID 326 (A): N 125.662 125.662 123.368 2.294 RESID 326 (A): HA 3.930 3.930 4.081 -0.151 RESID 326 (A): CA 55.533 55.533 55.241 0.292 RESID 326 (A): CB 18.578 18.578 18.170 0.408 RESID 326 (A): H 8.837 8.837 8.060 0.777 RESID 327 (K): N 113.329 113.329 116.517 -3.188 RESID 327 (K): HA 3.880 3.880 4.110 -0.230 RESID 327 (K): CA 59.161 59.161 58.195 0.966 RESID 327 (K): CB 32.983 32.983 32.291 0.692 RESID 327 (K): H 8.036 8.036 7.915 0.121 RESID 328 (G): N 106.572 106.572 106.183 0.389 RESID 328 (G): CA 45.161 45.161 44.865 0.296 RESID 328 (G): H 7.541 7.541 7.453 0.088 RESID 329 (F): N 120.541 120.541 119.470 1.071 RESID 329 (F): HA 4.690 4.690 4.804 -0.114 RESID 329 (F): CA 57.434 57.434 56.177 1.257 RESID 329 (F): CB 40.300 40.300 40.515 -0.215 RESID 329 (F): H 7.375 7.375 7.539 -0.164 RESID 330 (T): N 119.649 119.649 116.387 3.262 RESID 330 (T): HA 4.125 4.125 4.274 -0.149 RESID 330 (T): CA 64.042 64.042 63.508 0.534 RESID 330 (T): CB 69.142 69.142 68.959 0.183 RESID 330 (T): H 11.016 11.016 9.029 1.987 RESID 331 (S): N 120.899 120.899 119.149 1.750 RESID 331 (S): HA 4.379 4.379 4.210 0.169 RESID 331 (S): CA 61.356 61.356 60.070 1.286 RESID 331 (S): CB 65.564 65.564 63.969 1.595 RESID 331 (S): H 9.196 9.196 8.063 1.133 RESID 332 (E): N 121.999 121.999 122.274 -0.275 RESID 332 (E): HA 4.402 4.402 4.447 -0.045 RESID 332 (E): CA 56.062 56.062 56.152 -0.090 RESID 332 (E): CB 30.160 30.160 30.102 0.058 RESID 332 (E): H 7.870 7.870 8.086 -0.216 RESID 333 (I): N 129.906 129.906 126.513 3.393 RESID 333 (I): HA 5.089 5.089 5.006 0.083 RESID 333 (I): CA 60.513 60.513 59.866 0.647 RESID 333 (I): CB 41.969 41.969 41.554 0.415 RESID 333 (I): H 9.133 9.133 8.537 0.596 RESID 334 (T): N 125.969 125.969 122.889 3.080 RESID 334 (T): HA 4.911 4.911 5.193 -0.282 RESID 334 (T): CA 61.359 61.359 61.302 0.057 RESID 334 (T): CB 71.537 71.537 71.548 -0.011 RESID 334 (T): H 9.741 9.741 8.907 0.834 RESID 335 (V): N 126.978 126.978 125.849 1.129 RESID 335 (V): HA 4.851 4.851 4.847 0.004 RESID 335 (V): CA 60.856 60.856 60.251 0.605 RESID 335 (V): CB 33.449 33.449 32.967 0.482 RESID 335 (V): H 9.304 9.304 9.185 0.119 RESID 336 (T): N 123.085 123.085 124.760 -1.675 RESID 336 (T): HA 5.436 5.436 5.201 0.235 RESID 336 (T): CA 60.973 60.973 61.547 -0.574 RESID 336 (T): CB 71.058 71.058 70.655 0.403 RESID 336 (T): H 8.966 8.966 8.813 0.153 RESID 337 (S): N 119.881 119.881 121.220 -1.339 RESID 337 (S): HA 4.747 4.747 4.842 -0.095 RESID 337 (S): CA 56.628 56.628 56.319 0.309 RESID 337 (S): CB 65.239 65.239 64.541 0.698 RESID 337 (S): H 9.168 9.168 8.922 0.246 RESID 338 (N): N 128.649 128.649 126.813 1.836 RESID 338 (N): HA 4.368 4.368 4.393 -0.025 RESID 338 (N): CA 54.262 54.262 53.992 0.270 RESID 338 (N): CB 37.810 37.810 37.950 -0.140 RESID 338 (N): H 9.919 9.919 9.444 0.475 RESID 339 (G): N 103.969 103.969 103.760 0.209 RESID 339 (G): CA 45.494 45.494 45.370 0.124 RESID 339 (G): H 8.658 8.658 8.651 0.007 RESID 340 (K): N 124.053 124.053 121.291 2.762 RESID 340 (K): HA 4.643 4.643 4.647 -0.004 RESID 340 (K): CA 55.020 55.020 55.053 -0.033 RESID 340 (K): CB 35.207 35.207 35.110 0.097 RESID 340 (K): H 7.963 7.963 7.670 0.293 RESID 341 (S): N 117.412 117.412 117.837 -0.425 RESID 341 (S): HA 5.791 5.791 5.739 0.052 RESID 341 (S): CA 57.009 57.009 56.949 0.060 RESID 341 (S): CB 66.620 66.620 66.073 0.547 RESID 341 (S): H 8.505 8.505 8.582 -0.077 RESID 342 (A): N 124.299 124.299 124.278 0.021 RESID 342 (A): HA 4.559 4.559 4.770 -0.211 RESID 342 (A): CA 51.170 51.170 51.184 -0.014 RESID 342 (A): CB 23.722 23.722 22.557 1.165 RESID 342 (A): H 9.161 9.161 8.887 0.274 RESID 343 (S): N 114.489 114.489 116.581 -2.092 RESID 343 (S): HA 4.789 4.789 4.779 0.010 RESID 343 (S): CA 57.203 57.203 57.613 -0.410 RESID 343 (S): CB 64.046 64.046 64.158 -0.112 RESID 343 (S): H 8.219 8.219 8.880 -0.661 RESID 344 (A): N 127.163 127.163 130.450 -3.287 RESID 344 (A): HA 4.189 4.189 4.352 -0.163 RESID 344 (A): CA 52.658 52.658 54.036 -1.378 RESID 344 (A): CB 20.200 20.200 18.883 1.317 RESID 344 (A): H 8.415 8.415 8.850 -0.435 RESID 345 (K): N 108.619 108.619 115.490 -6.871 RESID 345 (K): HA 4.311 4.311 4.481 -0.170 RESID 345 (K): CA 55.802 55.802 55.627 0.175 RESID 345 (K): CB 33.148 33.148 32.863 0.285 RESID 345 (K): H 7.687 7.687 7.734 -0.047 RESID 346 (S): N 114.697 114.697 115.361 -0.664 RESID 346 (S): HA 5.110 5.110 4.765 0.345 RESID 346 (S): CA 55.051 55.051 56.757 -1.706 RESID 346 (S): CB 64.795 64.795 64.425 0.370 RESID 346 (S): H 7.188 7.188 7.647 -0.460 RESID 347 (L): N 131.759 131.759 128.510 3.249 RESID 347 (L): HA 4.020 4.020 4.069 -0.049 RESID 347 (L): CA 55.832 55.832 57.632 -1.800 RESID 347 (L): CB 42.283 42.283 41.993 0.290 RESID 347 (L): H 8.980 8.980 8.793 0.187 RESID 348 (F): N 116.329 116.329 117.020 -0.691 RESID 348 (F): HA 4.104 4.104 4.125 -0.021 RESID 348 (F): CA 60.981 60.981 61.674 -0.693 RESID 348 (F): CB 39.005 39.005 38.402 0.603 RESID 348 (F): H 8.385 8.385 8.048 0.337 RESID 349 (K): N 117.450 117.450 118.805 -1.355 RESID 349 (K): HA 4.246 4.246 4.204 0.042 RESID 349 (K): CA 57.658 57.658 58.349 -0.690 RESID 349 (K): CB 31.969 31.969 31.981 -0.012 RESID 349 (K): H 7.833 7.833 7.900 -0.067 RESID 350 (L): N 125.234 125.234 120.317 4.917 RESID 350 (L): HA 3.736 3.736 4.042 -0.306 RESID 350 (L): CA 58.666 58.666 57.833 0.833 RESID 350 (L): CB 42.628 42.628 41.833 0.795 RESID 350 (L): H 8.670 8.670 8.025 0.645 RESID 351 (Q): N 112.289 112.289 117.099 -4.810 RESID 351 (Q): HA 4.099 4.099 4.123 -0.024 RESID 351 (Q): CA 58.238 58.238 57.535 0.703 RESID 351 (Q): CB 28.978 28.978 28.479 0.499 RESID 351 (Q): H 7.867 7.867 7.794 0.073 RESID 352 (T): N 110.209 110.209 108.404 1.805 RESID 352 (T): CA 63.555 63.555 62.353 1.202 RESID 352 (T): CB 70.209 70.209 69.422 0.787 RESID 352 (T): H 7.570 7.570 7.616 -0.046 RESID 353 (L): N 121.706 121.706 122.823 -1.117 RESID 353 (L): HA 4.220 4.220 4.513 -0.292 RESID 353 (L): CA 55.049 55.049 53.926 1.123 RESID 353 (L): CB 42.437 42.437 43.384 -0.947 RESID 353 (L): H 7.516 7.516 7.301 0.215 RESID 354 (G): N 108.885 108.885 108.456 0.429 RESID 354 (G): CA 46.778 46.778 44.891 1.887 RESID 354 (G): H 8.492 8.492 8.438 0.054 RESID 355 (L): N 127.042 127.042 125.815 1.227 RESID 355 (L): HA 4.289 4.289 4.680 -0.391 RESID 355 (L): CA 53.624 53.624 53.031 0.594 RESID 355 (L): CB 41.233 41.233 40.684 0.549 RESID 355 (L): H 8.504 8.504 8.198 0.306 RESID 356 (T): N 110.927 110.927 111.110 -0.183 RESID 356 (T): HA 4.220 4.220 4.429 -0.209 RESID 356 (T): CA 60.623 60.623 60.369 0.254 RESID 356 (T): CB 70.600 70.600 69.977 0.623 RESID 356 (T): H 7.201 7.201 7.583 -0.382 RESID 357 (Q): N 123.061 123.061 122.098 0.963 RESID 357 (Q): HA 3.619 3.619 3.855 -0.236 RESID 357 (Q): CA 58.575 58.575 57.683 0.892 RESID 357 (Q): CB 27.945 27.945 28.953 -1.008 RESID 357 (Q): H 8.957 8.957 8.744 0.213 RESID 358 (G): N 116.728 116.728 115.731 0.997 RESID 358 (G): CA 44.650 44.650 45.011 -0.360 RESID 358 (G): H 9.321 9.321 9.379 -0.058 RESID 359 (T): N 119.525 119.525 118.429 1.096 RESID 359 (T): HA 4.007 4.007 4.323 -0.316 RESID 359 (T): CA 64.372 64.372 63.725 0.647 RESID 359 (T): CB 69.436 69.436 70.029 -0.593 RESID 359 (T): H 7.904 7.904 7.571 0.333 RESID 360 (V): N 128.880 128.880 127.211 1.669 RESID 360 (V): HA 4.441 4.441 4.537 -0.096 RESID 360 (V): CA 62.348 62.348 62.202 0.146 RESID 360 (V): CB 31.958 31.958 32.529 -0.571 RESID 360 (V): H 8.679 8.679 8.596 0.083 RESID 361 (V): N 125.778 125.778 124.499 1.279 RESID 361 (V): HA 5.050 5.050 4.947 0.103 RESID 361 (V): CA 58.716 58.716 58.764 -0.048 RESID 361 (V): CB 34.378 34.378 33.976 0.402 RESID 361 (V): H 9.272 9.272 9.059 0.213 RESID 362 (T): N 118.467 118.467 118.853 -0.386 RESID 362 (T): HA 4.816 4.816 4.768 0.048 RESID 362 (T): CA 62.507 62.507 62.697 -0.190 RESID 362 (T): CB 70.097 70.097 70.093 0.005 RESID 362 (T): H 8.869 8.869 8.355 0.514 RESID 363 (I): N 129.932 129.932 129.111 0.821 RESID 363 (I): HA 4.801 4.801 4.919 -0.118 RESID 363 (I): CA 60.684 60.684 60.205 0.479 RESID 363 (I): CB 38.474 38.474 39.043 -0.569 RESID 363 (I): H 9.035 9.035 8.788 0.247 RESID 364 (S): N 121.847 121.847 122.828 -0.981 RESID 364 (S): HA 5.572 5.572 5.607 -0.035 RESID 364 (S): CA 56.005 56.005 56.752 -0.747 RESID 364 (S): CB 65.960 65.960 66.405 -0.445 RESID 364 (S): H 9.103 9.103 8.764 0.339 RESID 365 (A): N 124.759 124.759 123.385 1.374 RESID 365 (A): HA 5.640 5.640 5.425 0.215 RESID 365 (A): CA 50.244 50.244 50.492 -0.248 RESID 365 (A): CB 25.272 25.272 23.345 1.927 RESID 365 (A): H 9.213 9.213 9.105 0.108 RESID 366 (E): N 119.604 119.604 121.154 -1.550 RESID 366 (E): HA 5.331 5.331 5.039 0.292 RESID 366 (E): CA 54.244 54.244 55.117 -0.873 RESID 366 (E): CB 33.530 33.530 33.087 0.443 RESID 366 (E): H 8.348 8.348 8.409 -0.061 RESID 367 (G): N 119.409 119.409 113.529 5.880 RESID 367 (G): CA 45.217 45.217 45.729 -0.512 RESID 367 (G): H 10.228 10.228 8.572 1.656 RESID 368 (E): N 119.517 119.517 120.289 -0.772 RESID 368 (E): HA 4.000 4.000 4.108 -0.108 RESID 368 (E): CA 59.379 59.379 59.412 -0.033 RESID 368 (E): CB 29.036 29.036 29.918 -0.882 RESID 368 (E): H 9.057 9.057 8.820 0.237 RESID 369 (D): N 114.836 114.836 116.742 -1.906 RESID 369 (D): HA 4.890 4.890 4.778 0.112 RESID 369 (D): CA 50.965 50.965 52.448 -1.483 RESID 369 (D): CB 39.826 39.826 39.393 0.433 RESID 369 (D): H 7.227 7.227 7.767 -0.540 RESID 370 (E): N 117.029 117.029 120.290 -3.261 RESID 370 (E): HA 3.755 3.755 3.812 -0.057 RESID 370 (E): CA 59.791 59.791 59.931 -0.140 RESID 370 (E): CB 28.039 28.039 29.299 -1.260 RESID 370 (E): H 6.863 6.863 7.641 -0.778 RESID 371 (Q): N 120.392 120.392 118.038 2.354 RESID 371 (Q): HA 3.245 3.245 4.026 -0.781 RESID 371 (Q): CA 58.795 58.795 58.464 0.331 RESID 371 (Q): CB 26.887 26.887 27.432 -0.545 RESID 371 (Q): H 7.736 7.736 8.569 -0.833 RESID 372 (K): N 119.582 119.582 121.649 -2.067 RESID 372 (K): HA 3.842 3.842 4.309 -0.467 RESID 372 (K): CA 58.510 58.510 59.245 -0.735 RESID 372 (K): CB 32.332 32.332 32.107 0.225 RESID 372 (K): H 7.551 7.551 7.907 -0.356 RESID 373 (A): N 121.561 121.561 121.527 0.034 RESID 373 (A): HA 1.911 1.911 2.443 -0.532 RESID 373 (A): CA 53.886 53.886 54.637 -0.751 RESID 373 (A): CB 18.456 18.456 17.905 0.551 RESID 373 (A): H 8.369 8.369 7.847 0.522 RESID 374 (V): N 116.556 116.556 117.793 -1.237 RESID 374 (V): HA 3.231 3.231 3.528 -0.297 RESID 374 (V): CA 67.393 67.393 66.961 0.432 RESID 374 (V): CB 31.950 31.950 31.430 0.520 RESID 374 (V): H 7.247 7.247 7.521 -0.274 RESID 375 (E): N 117.148 117.148 120.047 -2.899 RESID 375 (E): HA 3.805 3.805 4.021 -0.216 RESID 375 (E): CA 60.224 60.224 60.063 0.161 RESID 375 (E): CB 29.464 29.464 29.548 -0.084 RESID 375 (E): H 8.267 8.267 8.544 -0.277 RESID 376 (H): N 119.206 119.206 117.961 1.245 RESID 376 (H): HA 4.191 4.191 4.410 -0.219 RESID 376 (H): CA 60.046 60.046 59.029 1.016 RESID 376 (H): CB 32.449 32.449 30.278 2.171 RESID 376 (H): H 8.224 8.224 8.390 -0.166 RESID 377 (L): N 119.809 119.809 120.650 -0.841 RESID 377 (L): HA 4.002 4.002 4.331 -0.329 RESID 377 (L): CA 57.547 57.547 57.545 0.002 RESID 377 (L): CB 40.854 40.854 42.108 -1.254 RESID 377 (L): H 7.984 7.984 8.201 -0.217 RESID 378 (V): N 120.501 120.501 120.103 0.398 RESID 378 (V): HA 3.557 3.557 3.594 -0.037 RESID 378 (V): CA 66.947 66.947 67.364 -0.417 RESID 378 (V): CB 31.578 31.578 31.758 -0.180 RESID 378 (V): H 8.946 8.946 8.480 0.466 RESID 379 (K): N 121.449 121.449 120.708 0.741 RESID 379 (K): HA 3.981 3.981 4.039 -0.058 RESID 379 (K): CA 59.437 59.437 59.734 -0.297 RESID 379 (K): CB 32.016 32.016 32.408 -0.392 RESID 379 (K): H 7.263 7.263 7.432 -0.169 RESID 380 (L): N 119.535 119.535 121.572 -2.037 RESID 380 (L): HA 4.002 4.002 4.277 -0.275 RESID 380 (L): CA 57.488 57.488 58.199 -0.711 RESID 380 (L): CB 42.194 42.194 42.169 0.025 RESID 380 (L): H 7.826 7.826 8.369 -0.543 RESID 381 (M): N 116.889 116.889 117.968 -1.079 RESID 381 (M): HA 3.995 3.995 3.997 -0.002 RESID 381 (M): CA 58.773 58.773 58.964 -0.191 RESID 381 (M): CB 33.840 33.840 32.568 1.272 RESID 381 (M): H 7.990 7.990 8.304 -0.314 RESID 382 (A): N 118.929 118.929 119.758 -0.829 RESID 382 (A): HA 4.282 4.282 4.231 0.051 RESID 382 (A): CA 53.670 53.670 53.877 -0.207 RESID 382 (A): CB 18.999 18.999 18.945 0.054 RESID 382 (A): H 7.659 7.659 7.642 0.017 RESID 383 (E): N 117.106 117.106 117.970 -0.864 RESID 383 (E): HA 4.403 4.403 4.252 0.151 RESID 383 (E): CA 56.005 56.005 56.864 -0.858 RESID 383 (E): CB 30.784 30.784 30.312 0.472 RESID 383 (E): H 7.823 7.823 7.656 0.167 RESID 384 (L): N 122.297 122.297 123.638 -1.341 RESID 384 (L): HA 4.239 4.239 4.118 0.121 RESID 384 (L): CA 56.000 56.000 55.472 0.528 RESID 384 (L): CB 43.082 43.082 41.668 1.414 RESID 384 (L): H 7.236 7.236 7.730 -0.494 N HA C CA CB H RESID 303 (Q): 0.871 0.645 ----- -0.069 -0.090 -0.080 RESID 304 (Q): 2.263 -0.167 ----- 0.995 1.055 -0.091 RESID 305 (E): 0.916 -0.029 ----- -0.102 0.267 -0.207 RESID 306 (V): -0.611 -0.001 ----- 0.280 -0.041 0.870 RESID 307 (T): 0.270 -0.003 ----- -0.503 -0.040 -0.014 RESID 308 (I): -0.205 -0.235 ----- 0.600 -0.568 -0.055 RESID 309 (T): 2.248 0.087 ----- 0.292 0.121 0.106 RESID 310 (A): 4.934 -0.006 ----- 0.376 -0.294 -0.186 RESID 311 (P): ----- -0.040 ----- -0.307 0.107 ----- RESID 312 (N): 1.314 -0.008 ----- 0.744 -0.073 0.589 RESID 313 (G): -1.694 ----- ----- -0.364 ----- -0.229 RESID 314 (L): -1.402 0.165 ----- -0.303 -0.133 0.386 RESID 315 (H): 0.244 0.191 ----- -0.518 -0.165 -0.781 RESID 316 (T): 1.089 ----- ----- ----- ----- -0.317 RESID 317 (R): -2.443 0.061 ----- 1.152 -0.989 -0.303 RESID 318 (P): ----- 0.156 ----- -0.049 0.414 ----- RESID 319 (A): 1.554 -0.290 ----- 0.683 -0.419 0.237 RESID 320 (A): -0.882 -0.012 ----- 0.253 -0.612 0.516 RESID 321 (Q): -0.252 -0.086 ----- 0.283 -0.414 -0.346 RESID 322 (F): 2.060 -0.303 ----- 0.497 0.305 0.087 RESID 323 (V): -0.615 0.285 ----- -0.773 0.605 0.299 RESID 324 (K): 0.526 -0.100 ----- 0.325 0.525 0.003 RESID 325 (E): -0.845 -0.094 ----- -0.120 -0.740 0.291 RESID 326 (A): 2.294 -0.151 ----- 0.292 0.408 0.777 RESID 327 (K): -3.188 -0.230 ----- 0.966 0.692 0.121 RESID 328 (G): 0.389 ----- ----- 0.296 ----- 0.088 RESID 329 (F): 1.071 -0.114 ----- 1.257 -0.215 -0.164 RESID 330 (T): 3.262 -0.149 ----- 0.534 0.183 1.987 RESID 331 (S): 1.750 0.169 ----- 1.286 1.595 1.133 RESID 332 (E): -0.275 -0.045 ----- -0.090 0.058 -0.216 RESID 333 (I): 3.393 0.083 ----- 0.647 0.415 0.596 RESID 334 (T): 3.080 -0.282 ----- 0.057 -0.011 0.834 RESID 335 (V): 1.129 0.004 ----- 0.605 0.482 0.119 RESID 336 (T): -1.675 0.235 ----- -0.574 0.403 0.153 RESID 337 (S): -1.339 -0.095 ----- 0.309 0.698 0.246 RESID 338 (N): 1.836 -0.025 ----- 0.270 -0.140 0.475 RESID 339 (G): 0.209 ----- ----- 0.124 ----- 0.007 RESID 340 (K): 2.762 -0.004 ----- -0.033 0.097 0.293 RESID 341 (S): -0.425 0.052 ----- 0.060 0.547 -0.077 RESID 342 (A): 0.021 -0.211 ----- -0.014 1.165 0.274 RESID 343 (S): -2.092 0.010 ----- -0.410 -0.112 -0.661 RESID 344 (A): -3.287 -0.163 ----- -1.378 1.317 -0.435 RESID 345 (K): -6.871 -0.170 ----- 0.175 0.285 -0.047 RESID 346 (S): -0.664 0.345 ----- -1.706 0.370 -0.460 RESID 347 (L): 3.249 -0.049 ----- -1.800 0.290 0.187 RESID 348 (F): -0.691 -0.021 ----- -0.693 0.603 0.337 RESID 349 (K): -1.355 0.042 ----- -0.690 -0.012 -0.067 RESID 350 (L): 4.917 -0.306 ----- 0.833 0.795 0.645 RESID 351 (Q): -4.810 -0.024 ----- 0.703 0.499 0.073 RESID 352 (T): 1.805 ----- ----- 1.202 0.787 -0.046 RESID 353 (L): -1.117 -0.292 ----- 1.123 -0.947 0.215 RESID 354 (G): 0.429 ----- ----- 1.887 ----- 0.054 RESID 355 (L): 1.227 -0.391 ----- 0.594 0.549 0.306 RESID 356 (T): -0.183 -0.209 ----- 0.254 0.623 -0.382 RESID 357 (Q): 0.963 -0.236 ----- 0.892 -1.008 0.213 RESID 358 (G): 0.997 ----- ----- -0.360 ----- -0.058 RESID 359 (T): 1.096 -0.316 ----- 0.647 -0.593 0.333 RESID 360 (V): 1.669 -0.096 ----- 0.146 -0.571 0.083 RESID 361 (V): 1.279 0.103 ----- -0.048 0.402 0.213 RESID 362 (T): -0.386 0.048 ----- -0.190 0.005 0.514 RESID 363 (I): 0.821 -0.118 ----- 0.479 -0.569 0.247 RESID 364 (S): -0.981 -0.035 ----- -0.747 -0.445 0.339 RESID 365 (A): 1.374 0.215 ----- -0.248 1.927 0.108 RESID 366 (E): -1.550 0.292 ----- -0.873 0.443 -0.061 RESID 367 (G): 5.880 ----- ----- -0.512 ----- 1.656 RESID 368 (E): -0.772 -0.108 ----- -0.033 -0.882 0.237 RESID 369 (D): -1.906 0.112 ----- -1.483 0.433 -0.540 RESID 370 (E): -3.261 -0.057 ----- -0.140 -1.260 -0.778 RESID 371 (Q): 2.354 -0.781 ----- 0.331 -0.545 -0.833 RESID 372 (K): -2.067 -0.467 ----- -0.735 0.225 -0.356 RESID 373 (A): 0.034 -0.532 ----- -0.751 0.551 0.522 RESID 374 (V): -1.237 -0.297 ----- 0.432 0.520 -0.274 RESID 375 (E): -2.899 -0.216 ----- 0.161 -0.084 -0.277 RESID 376 (H): 1.245 -0.219 ----- 1.016 2.171 -0.166 RESID 377 (L): -0.841 -0.329 ----- 0.002 -1.254 -0.217 RESID 378 (V): 0.398 -0.037 ----- -0.417 -0.180 0.466 RESID 379 (K): 0.741 -0.058 ----- -0.297 -0.392 -0.169 RESID 380 (L): -2.037 -0.275 ----- -0.711 0.025 -0.543 RESID 381 (M): -1.079 -0.002 ----- -0.191 1.272 -0.314 RESID 382 (A): -0.829 0.051 ----- -0.207 0.054 0.017 RESID 383 (E): -0.864 0.151 ----- -0.858 0.472 0.167 RESID 384 (L): -1.341 0.121 ----- 0.528 1.414 -0.494 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 80 Average Difference: -0.137 +/- 2.105 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 77 Average Difference: 0.063 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.690 ppm Count: 82 Average Difference: -0.059 +/- 0.692 ppm DATA CS_STAT_INFO CB RMS: 0.693 ppm Count: 76 Average Difference: -0.159 +/- 0.679 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 80 Average Difference: -0.090 +/- 0.477 ppm