For BMRB entry 25659: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 39.833 2.473 RESID 314 (G): N 110.134 110.134 109.189 0.945 RESID 314 (G): C 176.383 176.383 173.778 2.605 RESID 314 (G): CA 48.363 48.363 44.489 3.874 RESID 314 (G): H 8.326 8.326 8.750 -0.424 RESID 315 (A): N 123.607 123.607 127.898 -4.291 RESID 315 (A): HA 4.230 4.230 4.179 0.051 RESID 315 (A): C 173.890 173.890 178.020 -4.130 RESID 315 (A): CA 55.926 55.926 54.573 1.353 RESID 315 (A): CB 22.105 22.105 19.039 3.066 RESID 315 (A): H 8.024 8.024 7.909 0.115 RESID 316 (F): N 117.840 117.840 116.316 1.524 RESID 316 (F): HA 4.434 4.434 4.499 -0.065 RESID 316 (F): C 179.382 179.382 175.414 3.968 RESID 316 (F): CA 60.501 60.501 57.513 2.988 RESID 316 (F): CB 42.044 42.044 39.788 2.256 RESID 316 (F): H 8.280 8.280 8.215 0.065 RESID 317 (S): N 116.780 116.780 118.095 -1.315 RESID 317 (S): HA 4.431 4.431 4.419 0.012 RESID 317 (S): C 175.605 175.605 173.882 1.723 RESID 317 (S): CA 61.071 61.071 58.610 2.461 RESID 317 (S): CB 66.969 66.969 63.030 3.939 RESID 317 (S): H 8.034 8.034 8.011 0.023 RESID 318 (I): N 121.594 121.594 122.589 -0.995 RESID 318 (I): HA 4.167 4.167 4.505 -0.338 RESID 318 (I): C 173.954 173.954 174.650 -0.696 RESID 318 (I): CA 63.922 63.922 59.692 4.230 RESID 318 (I): CB 41.892 41.892 40.235 1.657 RESID 318 (I): H 8.031 8.031 8.086 -0.055 RESID 319 (N): N 123.586 123.586 120.535 3.051 RESID 319 (N): HA 4.735 4.735 5.124 -0.389 RESID 319 (N): C 173.855 173.855 174.177 -0.322 RESID 319 (N): CA 53.972 53.972 51.310 2.662 RESID 319 (N): CB 35.449 35.449 39.246 -3.797 RESID 319 (N): H 8.408 8.408 8.355 0.053 RESID 320 (P): CA 67.571 67.571 63.012 4.559 RESID 320 (P): CB 35.082 35.082 30.055 5.027 RESID 321 (A): N 121.383 121.383 123.954 -2.571 RESID 321 (A): HA 4.239 4.239 4.173 0.066 RESID 321 (A): C 177.896 177.896 179.260 -1.364 RESID 321 (A): CA 56.833 56.833 54.557 2.276 RESID 321 (A): CB 21.585 21.585 18.836 2.749 RESID 321 (A): H 8.148 8.148 8.420 -0.272 RESID 322 (M): N 118.252 118.252 117.963 0.289 RESID 322 (M): HA 4.350 4.350 4.138 0.212 RESID 322 (M): C 179.410 179.410 178.390 1.020 RESID 322 (M): CA 59.311 59.311 57.896 1.415 RESID 322 (M): CB 35.574 35.574 31.848 3.727 RESID 322 (M): H 7.983 7.983 7.876 0.107 RESID 323 (M): N 120.345 120.345 117.802 2.543 RESID 323 (M): HA 4.295 4.295 4.067 0.228 RESID 323 (M): C 177.516 177.516 178.087 -0.571 RESID 323 (M): CA 59.775 59.775 59.002 0.773 RESID 323 (M): CB 35.531 35.531 32.000 3.531 RESID 323 (M): H 7.994 7.994 8.051 -0.057 RESID 324 (A): N 123.529 123.529 121.455 2.074 RESID 324 (A): HA 4.316 4.316 4.060 0.256 RESID 324 (A): C 177.132 177.132 179.240 -2.108 RESID 324 (A): CB 21.498 21.498 17.902 3.596 RESID 324 (A): H 8.173 8.173 7.492 0.681 RESID 325 (A): CA 56.587 56.587 54.639 1.948 RESID 325 (A): CB 21.637 21.637 18.380 3.257 RESID 326 (A): N 122.142 122.142 120.649 1.493 RESID 326 (A): HA 4.210 4.210 4.059 0.151 RESID 326 (A): C 179.151 179.151 179.609 -0.458 RESID 326 (A): CA 55.630 55.630 54.605 1.025 RESID 326 (A): CB 21.996 21.996 18.232 3.764 RESID 326 (A): H 8.063 8.063 8.229 -0.166 RESID 327 (Q): N 118.353 118.353 119.781 -1.428 RESID 327 (Q): HA 4.623 4.623 3.847 0.776 RESID 327 (Q): C 179.050 179.050 178.345 0.705 RESID 327 (Q): CA 60.382 60.382 58.398 1.984 RESID 327 (Q): CB 31.995 31.995 28.082 3.913 RESID 327 (Q): H 8.078 8.078 7.945 0.133 RESID 328 (A): N 123.056 123.056 120.161 2.895 RESID 328 (A): HA 4.195 4.195 4.132 0.063 RESID 328 (A): C 174.726 174.726 178.385 -3.659 RESID 328 (A): CA 56.706 56.706 54.575 2.131 RESID 328 (A): CB 21.624 21.624 18.574 3.050 RESID 328 (A): H 8.063 8.063 7.708 0.355 RESID 329 (A): N 121.249 121.249 119.679 1.570 RESID 329 (A): HA 4.203 4.203 4.357 -0.154 RESID 329 (A): C 178.806 178.806 179.892 -1.086 RESID 329 (A): CA 56.201 56.201 54.028 2.173 RESID 329 (A): CB 21.743 21.743 19.049 2.694 RESID 329 (A): H 7.939 7.939 7.283 0.656 RESID 330 (L): N 119.911 119.911 120.431 -0.520 RESID 330 (L): HA 4.212 4.212 4.268 -0.056 RESID 330 (L): C 178.736 178.736 178.328 0.408 RESID 330 (L): CA 58.842 58.842 55.808 3.034 RESID 330 (L): CB 45.027 45.027 40.282 4.745 RESID 330 (L): H 7.848 7.848 8.657 -0.809 RESID 331 (Q): N 120.204 120.204 120.132 0.072 RESID 331 (Q): HA 4.077 4.077 4.170 -0.093 RESID 331 (Q): C 178.081 178.081 177.812 0.269 RESID 331 (Q): CA 59.601 59.601 59.764 -0.163 RESID 331 (Q): CB 31.851 31.851 28.406 3.445 RESID 331 (Q): H 8.297 8.297 8.074 0.223 RESID 332 (S): N 115.543 115.543 115.113 0.430 RESID 332 (S): HA 4.388 4.388 4.180 0.208 RESID 332 (S): C 176.714 176.714 176.338 0.376 RESID 332 (S): CA 62.068 62.068 61.021 1.047 RESID 332 (S): CB 66.629 66.629 62.885 3.744 RESID 332 (S): H 8.127 8.127 7.795 0.332 RESID 333 (S): N 117.331 117.331 117.690 -0.359 RESID 333 (S): HA 4.413 4.413 4.457 -0.044 RESID 333 (S): C 175.040 175.040 176.024 -0.984 RESID 333 (S): CA 61.761 61.761 61.123 0.638 RESID 333 (S): CB 66.649 66.649 63.826 2.823 RESID 333 (S): H 8.148 8.148 7.781 0.367 RESID 334 (W): N 121.505 121.505 122.954 -1.449 RESID 334 (W): HA 4.301 4.301 4.701 -0.400 RESID 334 (W): C 174.959 174.959 177.522 -2.563 RESID 334 (W): CA 60.288 60.288 60.303 -0.015 RESID 334 (W): CB 32.380 32.380 30.334 2.046 RESID 334 (W): H 8.205 8.205 8.796 -0.591 RESID 335 (G): N 109.369 109.369 107.182 2.187 RESID 335 (G): C 177.281 177.281 175.706 1.575 RESID 335 (G): CA 48.541 48.541 46.966 1.575 RESID 335 (G): H 8.196 8.196 7.648 0.548 RESID 336 (M): N 120.906 120.906 121.583 -0.677 RESID 336 (M): HA 4.674 4.674 4.218 0.456 RESID 336 (M): C 171.832 171.832 177.374 -5.542 RESID 336 (M): CA 58.900 58.900 57.975 0.925 RESID 336 (M): CB 35.067 35.067 32.597 2.470 RESID 336 (M): H 8.069 8.069 8.296 -0.227 RESID 337 (M): N 119.830 119.830 119.505 0.325 RESID 337 (M): HA 4.217 4.217 4.019 0.198 RESID 337 (M): C 176.749 176.749 177.949 -1.200 RESID 337 (M): CA 59.109 59.109 59.416 -0.307 RESID 337 (M): CB 35.303 35.303 32.126 3.177 RESID 337 (M): H 8.274 8.274 7.590 0.684 RESID 338 (G): N 109.116 109.116 106.103 3.013 RESID 338 (G): C 177.070 177.070 176.094 0.976 RESID 338 (G): CA 48.621 48.621 46.959 1.662 RESID 338 (G): H 8.280 8.280 7.581 0.699 RESID 339 (M): N 119.722 119.722 122.276 -2.554 RESID 339 (M): HA 4.366 4.366 4.091 0.275 RESID 339 (M): C 174.482 174.482 178.785 -4.303 RESID 339 (M): CA 58.779 58.779 59.133 -0.353 RESID 339 (M): CB 35.789 35.789 32.574 3.215 RESID 339 (M): H 8.061 8.061 7.373 0.688 RESID 340 (L): N 122.376 122.376 120.227 2.149 RESID 340 (L): HA 4.280 4.280 3.952 0.328 RESID 340 (L): C 176.639 176.639 178.045 -1.406 RESID 340 (L): CA 58.514 58.514 57.686 0.828 RESID 340 (L): CB 45.192 45.192 41.962 3.230 RESID 340 (L): H 8.177 8.177 8.455 -0.278 RESID 341 (A): N 124.247 124.247 119.973 4.274 RESID 341 (A): HA 4.253 4.253 4.037 0.216 RESID 341 (A): C 177.647 177.647 180.174 -2.527 RESID 341 (A): CA 56.100 56.100 54.895 1.205 RESID 341 (A): CB 21.986 21.986 18.708 3.278 RESID 341 (A): H 8.229 8.229 8.403 -0.174 RESID 342 (S): N 113.900 113.900 115.646 -1.746 RESID 342 (S): HA 4.360 4.360 4.207 0.153 RESID 342 (S): C 178.248 178.248 176.339 1.909 RESID 342 (S): CA 61.773 61.773 60.741 1.032 RESID 342 (S): CB 66.710 66.710 62.956 3.754 RESID 342 (S): H 8.111 8.111 8.370 -0.259 RESID 343 (Q): N 122.499 122.499 119.767 2.732 RESID 343 (Q): HA 4.606 4.606 4.211 0.395 RESID 343 (Q): C 174.802 174.802 175.664 -0.862 RESID 343 (Q): CA 56.627 56.627 55.775 0.852 RESID 343 (Q): CB 32.227 32.227 28.579 3.648 RESID 343 (Q): H 8.068 8.068 7.584 0.484 RESID 344 (Q): N 120.422 120.422 118.513 1.909 RESID 344 (Q): HA 4.284 4.284 4.155 0.129 RESID 344 (Q): C 176.182 176.182 175.856 0.326 RESID 344 (Q): CA 58.819 58.819 55.910 2.909 RESID 344 (Q): CB 35.260 35.260 27.384 7.876 RESID 344 (Q): H 8.242 8.242 7.657 0.585 RESID 345 (N): N 119.880 119.880 119.824 0.056 RESID 345 (N): HA 4.641 4.641 4.411 0.230 RESID 345 (N): C 173.214 173.214 176.977 -3.763 RESID 345 (N): CA 56.133 56.133 55.711 0.422 RESID 345 (N): CB 41.774 41.774 38.511 3.264 RESID 345 (N): H 8.340 8.340 8.079 0.261 RESID 346 (Q): N 120.650 120.650 118.758 1.892 RESID 346 (Q): HA 4.284 4.284 4.112 0.172 RESID 346 (Q): C 175.249 175.249 175.430 -0.181 RESID 346 (Q): CA 59.103 59.103 57.074 2.029 RESID 346 (Q): CB 32.401 32.401 28.686 3.715 RESID 346 (Q): H 8.352 8.352 8.473 -0.121 RESID 347 (S): N 116.805 116.805 112.767 4.038 RESID 347 (S): HA 4.482 4.482 4.247 0.235 RESID 347 (S): C 175.982 175.982 174.955 1.027 RESID 347 (S): CA 61.422 61.422 58.839 2.583 RESID 347 (S): CB 66.988 66.988 62.737 4.251 RESID 347 (S): H 8.352 8.352 7.657 0.695 RESID 348 (G): N 110.614 110.614 112.465 -1.851 RESID 348 (G): C 174.517 174.517 173.129 1.388 RESID 348 (G): CA 47.586 47.586 45.521 2.065 RESID 348 (G): H 8.208 8.208 8.821 -0.613 RESID 349 (P): CA 66.296 66.296 63.174 3.122 RESID 349 (P): CB 35.169 35.169 33.302 1.867 RESID 350 (S): N 116.010 116.010 116.958 -0.948 RESID 350 (S): HA 4.419 4.419 4.397 0.022 RESID 350 (S): C 177.459 177.459 175.893 1.566 RESID 350 (S): CA 61.444 61.444 59.412 2.032 RESID 350 (S): CB 66.886 66.886 63.579 3.307 RESID 350 (S): H 8.473 8.473 8.477 -0.004 RESID 351 (G): N 110.385 110.385 109.461 0.924 RESID 351 (G): C 175.162 175.162 175.080 0.082 RESID 351 (G): CA 48.268 48.268 45.145 3.123 RESID 351 (G): H 8.336 8.336 7.909 0.427 RESID 353 (N): CA 56.343 56.343 53.375 2.968 RESID 353 (N): CB 41.666 41.666 37.868 3.798 RESID 354 (Q): N 120.251 120.251 122.433 -2.182 RESID 354 (Q): HA 4.290 4.290 4.474 -0.184 RESID 354 (Q): C 175.284 175.284 175.456 -0.172 RESID 354 (Q): CA 59.104 59.104 55.192 3.912 RESID 354 (Q): CB 32.391 32.391 31.081 1.310 RESID 354 (Q): H 8.371 8.371 7.897 0.474 RESID 355 (N): N 119.325 119.325 122.925 -3.600 RESID 355 (N): HA 4.671 4.671 4.505 0.166 RESID 355 (N): C 175.877 175.877 175.504 0.373 RESID 355 (N): CA 56.462 56.462 54.710 1.752 RESID 355 (N): CB 41.778 41.778 38.572 3.206 RESID 355 (N): H 8.436 8.436 8.516 -0.080 RESID 356 (Q): N 119.200 119.200 119.199 0.001 RESID 356 (Q): HA 4.678 4.678 4.537 0.141 RESID 356 (Q): C 175.172 175.172 175.017 0.155 RESID 356 (Q): CA 59.180 59.180 55.455 3.725 RESID 356 (Q): CB 32.285 32.285 30.167 2.118 RESID 356 (Q): H 8.450 8.450 7.888 0.562 RESID 357 (G): N 109.428 109.428 111.079 -1.651 RESID 357 (G): C 176.461 176.461 172.746 3.715 RESID 357 (G): CA 48.300 48.300 45.590 2.711 RESID 357 (G): H 8.414 8.414 8.366 0.048 RESID 358 (N): N 118.464 118.464 119.007 -0.543 RESID 358 (N): HA 4.698 4.698 4.992 -0.294 RESID 358 (N): C 173.888 173.888 175.829 -1.941 RESID 358 (N): CA 56.157 56.157 52.563 3.594 RESID 358 (N): CB 41.813 41.813 39.023 2.790 RESID 358 (N): H 8.286 8.286 8.248 0.038 RESID 359 (M): N 120.935 120.935 117.696 3.239 RESID 359 (M): HA 4.443 4.443 4.206 0.237 RESID 359 (M): C 175.249 175.249 175.112 0.137 RESID 359 (M): CA 58.608 58.608 56.709 1.899 RESID 359 (M): CB 35.633 35.633 30.087 5.546 RESID 359 (M): H 8.335 8.335 8.382 -0.047 N HA C CA CB H RESID 314 (G): 0.945 ----- 2.605 3.874 ----- -0.424 RESID 315 (A): -4.291 0.051 -4.130 1.353 3.066 0.115 RESID 316 (F): 1.524 -0.065 3.968 2.988 2.256 0.065 RESID 317 (S): -1.315 0.012 1.723 2.461 3.939 0.023 RESID 318 (I): -0.995 -0.338 -0.696 4.230 1.657 -0.055 RESID 319 (N): 3.051 -0.389 -0.322 2.662 -3.797 0.053 RESID 320 (P): ----- ----- ----- 4.559 5.027 ----- RESID 321 (A): -2.571 0.066 -1.364 2.276 2.749 -0.272 RESID 322 (M): 0.289 0.212 1.020 1.415 3.727 0.107 RESID 323 (M): 2.543 0.228 -0.571 0.773 3.531 -0.057 RESID 324 (A): 2.074 0.256 -2.108 ----- 3.596 0.681 RESID 325 (A): ----- ----- ----- 1.948 3.257 ----- RESID 326 (A): 1.493 0.151 -0.458 1.025 3.764 -0.166 RESID 327 (Q): -1.428 0.776 0.705 1.984 3.913 0.133 RESID 328 (A): 2.895 0.063 -3.659 2.131 3.050 0.355 RESID 329 (A): 1.570 -0.154 -1.086 2.173 2.694 0.656 RESID 330 (L): -0.520 -0.056 0.408 3.034 4.745 -0.809 RESID 331 (Q): 0.072 -0.093 0.269 -0.163 3.445 0.223 RESID 332 (S): 0.430 0.208 0.376 1.047 3.744 0.332 RESID 333 (S): -0.359 -0.044 -0.984 0.638 2.823 0.367 RESID 334 (W): -1.449 -0.400 -2.563 -0.015 2.046 -0.591 RESID 335 (G): 2.187 ----- 1.575 1.575 ----- 0.548 RESID 336 (M): -0.677 0.456 -5.542 0.925 2.470 -0.227 RESID 337 (M): 0.325 0.198 -1.200 -0.307 3.177 0.684 RESID 338 (G): 3.013 ----- 0.976 1.662 ----- 0.699 RESID 339 (M): -2.554 0.275 -4.303 -0.353 3.215 0.688 RESID 340 (L): 2.149 0.328 -1.406 0.828 3.230 -0.278 RESID 341 (A): 4.274 0.216 -2.527 1.205 3.278 -0.174 RESID 342 (S): -1.746 0.153 1.909 1.032 3.754 -0.259 RESID 343 (Q): 2.732 0.395 -0.862 0.852 3.648 0.484 RESID 344 (Q): 1.909 0.129 0.326 2.909 7.876 0.585 RESID 345 (N): 0.056 0.230 -3.763 0.422 3.264 0.261 RESID 346 (Q): 1.892 0.172 -0.181 2.029 3.715 -0.121 RESID 347 (S): 4.038 0.235 1.027 2.583 4.251 0.695 RESID 348 (G): -1.851 ----- 1.388 2.065 ----- -0.613 RESID 349 (P): ----- ----- ----- 3.122 1.867 ----- RESID 350 (S): -0.948 0.022 1.566 2.032 3.307 -0.004 RESID 351 (G): 0.924 ----- 0.082 3.123 ----- 0.427 RESID 353 (N): ----- ----- ----- 2.968 3.798 ----- RESID 354 (Q): -2.182 -0.184 -0.172 3.912 1.310 0.474 RESID 355 (N): -3.600 0.166 0.373 1.752 3.206 -0.080 RESID 356 (Q): 0.001 0.141 0.155 3.725 2.118 0.562 RESID 357 (G): -1.651 ----- 3.715 2.711 ----- 0.048 RESID 358 (N): -0.543 -0.294 -1.941 3.594 2.790 0.038 RESID 359 (M): 3.239 0.237 0.137 1.899 5.546 -0.047 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 41 Average Difference: -0.365 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 42 Average Difference: -0.104 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.086 ppm Count: 41 Average Difference: 0.379 +/- 2.077 ppm DATA CS_STAT_INFO CA RMS: 2.319 ppm Count: 44 Average Difference: -1.969 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 3.557 ppm Count: 40 Average Difference: -3.188 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 41 Average Difference: -0.125 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 40.363 1.943 RESID 314 (G): N 110.134 110.134 114.675 -4.541 RESID 314 (G): C 176.383 176.383 172.438 3.945 RESID 314 (G): CA 48.363 48.363 45.469 2.894 RESID 314 (G): H 8.326 8.326 7.708 0.618 RESID 315 (A): N 123.607 123.607 125.530 -1.923 RESID 315 (A): HA 4.230 4.230 4.671 -0.441 RESID 315 (A): C 173.890 173.890 176.356 -2.466 RESID 315 (A): CA 55.926 55.926 51.527 4.399 RESID 315 (A): CB 22.105 22.105 20.620 1.485 RESID 315 (A): H 8.024 8.024 7.853 0.171 RESID 316 (F): N 117.840 117.840 118.963 -1.123 RESID 316 (F): HA 4.434 4.434 4.120 0.314 RESID 316 (F): C 179.382 179.382 175.481 3.901 RESID 316 (F): CA 60.501 60.501 58.609 1.891 RESID 316 (F): CB 42.044 42.044 38.862 3.182 RESID 316 (F): H 8.280 8.280 8.085 0.195 RESID 317 (S): N 116.780 116.780 118.129 -1.349 RESID 317 (S): HA 4.431 4.431 4.721 -0.290 RESID 317 (S): C 175.605 175.605 174.209 1.396 RESID 317 (S): CA 61.071 61.071 58.577 2.494 RESID 317 (S): CB 66.969 66.969 62.955 4.014 RESID 317 (S): H 8.034 8.034 8.676 -0.642 RESID 318 (I): N 121.594 121.594 118.222 3.372 RESID 318 (I): HA 4.167 4.167 4.375 -0.208 RESID 318 (I): C 173.954 173.954 175.259 -1.305 RESID 318 (I): CA 63.922 63.922 60.157 3.765 RESID 318 (I): CB 41.892 41.892 37.744 4.148 RESID 318 (I): H 8.031 8.031 7.838 0.193 RESID 319 (N): N 123.586 123.586 120.752 2.834 RESID 319 (N): HA 4.735 4.735 4.945 -0.210 RESID 319 (N): C 173.855 173.855 173.782 0.073 RESID 319 (N): CA 53.972 53.972 50.739 3.233 RESID 319 (N): CB 35.449 35.449 38.244 -2.795 RESID 319 (N): H 8.408 8.408 7.936 0.472 RESID 320 (P): CA 67.571 67.571 62.716 4.855 RESID 320 (P): CB 35.082 35.082 32.368 2.714 RESID 321 (A): N 121.383 121.383 128.020 -6.637 RESID 321 (A): HA 4.239 4.239 4.049 0.190 RESID 321 (A): C 177.896 177.896 179.714 -1.818 RESID 321 (A): CA 56.833 56.833 55.092 1.741 RESID 321 (A): CB 21.585 21.585 18.783 2.802 RESID 321 (A): H 8.148 8.148 8.692 -0.544 RESID 322 (M): N 118.252 118.252 118.757 -0.505 RESID 322 (M): HA 4.350 4.350 4.194 0.156 RESID 322 (M): C 179.410 179.410 178.013 1.397 RESID 322 (M): CA 59.311 59.311 57.918 1.393 RESID 322 (M): CB 35.574 35.574 31.972 3.602 RESID 322 (M): H 7.983 7.983 8.324 -0.341 RESID 323 (M): N 120.345 120.345 117.843 2.502 RESID 323 (M): HA 4.295 4.295 4.005 0.290 RESID 323 (M): C 177.516 177.516 178.090 -0.574 RESID 323 (M): CA 59.775 59.775 59.029 0.746 RESID 323 (M): CB 35.531 35.531 32.010 3.521 RESID 323 (M): H 7.994 7.994 7.552 0.442 RESID 324 (A): N 123.529 123.529 122.096 1.433 RESID 324 (A): HA 4.316 4.316 4.055 0.261 RESID 324 (A): C 177.132 177.132 179.328 -2.196 RESID 324 (A): CB 21.498 21.498 17.961 3.537 RESID 324 (A): H 8.173 8.173 7.914 0.259 RESID 325 (A): CA 56.587 56.587 54.742 1.845 RESID 325 (A): CB 21.637 21.637 18.400 3.237 RESID 326 (A): N 122.142 122.142 121.246 0.896 RESID 326 (A): HA 4.210 4.210 3.886 0.324 RESID 326 (A): C 179.151 179.151 179.439 -0.288 RESID 326 (A): CA 55.630 55.630 55.145 0.485 RESID 326 (A): CB 21.996 21.996 18.152 3.844 RESID 326 (A): H 8.063 8.063 8.303 -0.240 RESID 327 (Q): N 118.353 118.353 119.572 -1.219 RESID 327 (Q): HA 4.623 4.623 4.025 0.598 RESID 327 (Q): C 179.050 179.050 178.474 0.576 RESID 327 (Q): CA 60.382 60.382 58.566 1.816 RESID 327 (Q): CB 31.995 31.995 28.276 3.719 RESID 327 (Q): H 8.078 8.078 8.291 -0.213 RESID 328 (A): N 123.056 123.056 120.355 2.701 RESID 328 (A): HA 4.195 4.195 4.117 0.078 RESID 328 (A): C 174.726 174.726 178.646 -3.920 RESID 328 (A): CA 56.706 56.706 54.551 2.155 RESID 328 (A): CB 21.624 21.624 18.584 3.039 RESID 328 (A): H 8.063 8.063 7.520 0.543 RESID 329 (A): N 121.249 121.249 120.114 1.135 RESID 329 (A): HA 4.203 4.203 4.359 -0.156 RESID 329 (A): C 178.806 178.806 179.985 -1.179 RESID 329 (A): CA 56.201 56.201 54.220 1.981 RESID 329 (A): CB 21.743 21.743 19.124 2.619 RESID 329 (A): H 7.939 7.939 7.589 0.350 RESID 330 (L): N 119.911 119.911 119.667 0.244 RESID 330 (L): HA 4.212 4.212 4.301 -0.089 RESID 330 (L): C 178.736 178.736 178.535 0.201 RESID 330 (L): CA 58.842 58.842 55.598 3.244 RESID 330 (L): CB 45.027 45.027 40.049 4.978 RESID 330 (L): H 7.848 7.848 8.787 -0.939 RESID 331 (Q): N 120.204 120.204 120.014 0.190 RESID 331 (Q): HA 4.077 4.077 4.096 -0.019 RESID 331 (Q): C 178.081 178.081 178.127 -0.046 RESID 331 (Q): CA 59.601 59.601 59.323 0.278 RESID 331 (Q): CB 31.851 31.851 28.241 3.610 RESID 331 (Q): H 8.297 8.297 7.896 0.401 RESID 332 (S): N 115.543 115.543 113.568 1.975 RESID 332 (S): HA 4.388 4.388 4.274 0.114 RESID 332 (S): C 176.714 176.714 176.153 0.561 RESID 332 (S): CA 62.068 62.068 61.412 0.656 RESID 332 (S): CB 66.629 66.629 63.138 3.491 RESID 332 (S): H 8.127 8.127 7.790 0.337 RESID 333 (S): N 117.331 117.331 116.664 0.667 RESID 333 (S): HA 4.413 4.413 4.505 -0.092 RESID 333 (S): C 175.040 175.040 176.061 -1.021 RESID 333 (S): CA 61.761 61.761 59.911 1.849 RESID 333 (S): CB 66.649 66.649 63.796 2.853 RESID 333 (S): H 8.148 8.148 7.915 0.233 RESID 334 (W): N 121.505 121.505 124.006 -2.501 RESID 334 (W): HA 4.301 4.301 4.714 -0.413 RESID 334 (W): C 174.959 174.959 178.594 -3.635 RESID 334 (W): CA 60.288 60.288 59.139 1.149 RESID 334 (W): CB 32.380 32.380 30.862 1.518 RESID 334 (W): H 8.205 8.205 8.889 -0.684 RESID 335 (G): N 109.369 109.369 108.372 0.997 RESID 335 (G): C 177.281 177.281 175.420 1.861 RESID 335 (G): CA 48.541 48.541 46.974 1.567 RESID 335 (G): H 8.196 8.196 7.666 0.530 RESID 336 (M): N 120.906 120.906 120.672 0.234 RESID 336 (M): HA 4.674 4.674 4.336 0.338 RESID 336 (M): C 171.832 171.832 177.485 -5.653 RESID 336 (M): CA 58.900 58.900 56.339 2.562 RESID 336 (M): CB 35.067 35.067 32.425 2.642 RESID 336 (M): H 8.069 8.069 7.723 0.346 RESID 337 (M): N 119.830 119.830 117.334 2.496 RESID 337 (M): HA 4.217 4.217 4.057 0.160 RESID 337 (M): C 176.749 176.749 178.509 -1.760 RESID 337 (M): CA 59.109 59.109 58.021 1.088 RESID 337 (M): CB 35.303 35.303 30.674 4.629 RESID 337 (M): H 8.274 8.274 7.590 0.684 RESID 338 (G): N 109.116 109.116 106.472 2.644 RESID 338 (G): C 177.070 177.070 176.449 0.621 RESID 338 (G): CA 48.621 48.621 46.824 1.797 RESID 338 (G): H 8.280 8.280 7.795 0.485 RESID 339 (M): N 119.722 119.722 122.258 -2.536 RESID 339 (M): HA 4.366 4.366 4.312 0.054 RESID 339 (M): C 174.482 174.482 178.940 -4.458 RESID 339 (M): CA 58.779 58.779 57.104 1.675 RESID 339 (M): CB 35.789 35.789 31.450 4.339 RESID 339 (M): H 8.061 8.061 7.397 0.664 RESID 340 (L): N 122.376 122.376 120.258 2.118 RESID 340 (L): HA 4.280 4.280 4.074 0.206 RESID 340 (L): C 176.639 176.639 179.546 -2.907 RESID 340 (L): CA 58.514 58.514 57.680 0.834 RESID 340 (L): CB 45.192 45.192 41.393 3.799 RESID 340 (L): H 8.177 8.177 8.730 -0.553 RESID 341 (A): N 124.247 124.247 120.836 3.411 RESID 341 (A): HA 4.253 4.253 4.062 0.191 RESID 341 (A): C 177.647 177.647 179.154 -1.507 RESID 341 (A): CA 56.100 56.100 55.118 0.982 RESID 341 (A): CB 21.986 21.986 18.521 3.465 RESID 341 (A): H 8.229 8.229 8.305 -0.076 RESID 342 (S): N 113.900 113.900 113.620 0.280 RESID 342 (S): HA 4.360 4.360 4.222 0.138 RESID 342 (S): C 178.248 178.248 176.208 2.040 RESID 342 (S): CA 61.773 61.773 60.612 1.161 RESID 342 (S): CB 66.710 66.710 63.448 3.262 RESID 342 (S): H 8.111 8.111 8.011 0.100 RESID 343 (Q): N 122.499 122.499 121.371 1.128 RESID 343 (Q): HA 4.606 4.606 4.123 0.483 RESID 343 (Q): C 174.802 174.802 176.268 -1.466 RESID 343 (Q): CA 56.627 56.627 57.351 -0.724 RESID 343 (Q): CB 32.227 32.227 29.207 3.020 RESID 343 (Q): H 8.068 8.068 7.681 0.387 RESID 344 (Q): N 120.422 120.422 113.434 6.988 RESID 344 (Q): HA 4.284 4.284 4.083 0.201 RESID 344 (Q): C 176.182 176.182 176.822 -0.640 RESID 344 (Q): CA 58.819 58.819 56.890 1.929 RESID 344 (Q): CB 35.260 35.260 26.736 8.524 RESID 344 (Q): H 8.242 8.242 7.900 0.342 RESID 345 (N): N 119.880 119.880 118.452 1.428 RESID 345 (N): HA 4.641 4.641 4.478 0.163 RESID 345 (N): C 173.214 173.214 176.384 -3.170 RESID 345 (N): CA 56.133 56.133 55.145 0.988 RESID 345 (N): CB 41.774 41.774 38.531 3.244 RESID 345 (N): H 8.340 8.340 8.503 -0.163 RESID 346 (Q): N 120.650 120.650 118.119 2.531 RESID 346 (Q): HA 4.284 4.284 4.206 0.078 RESID 346 (Q): C 175.249 175.249 176.304 -1.055 RESID 346 (Q): CA 59.103 59.103 56.397 2.706 RESID 346 (Q): CB 32.401 32.401 28.285 4.116 RESID 346 (Q): H 8.352 8.352 8.205 0.147 RESID 347 (S): N 116.805 116.805 113.300 3.505 RESID 347 (S): HA 4.482 4.482 4.220 0.262 RESID 347 (S): C 175.982 175.982 174.819 1.163 RESID 347 (S): CA 61.422 61.422 58.456 2.966 RESID 347 (S): CB 66.988 66.988 61.741 5.247 RESID 347 (S): H 8.352 8.352 7.753 0.599 RESID 348 (G): N 110.614 110.614 110.091 0.523 RESID 348 (G): C 174.517 174.517 173.195 1.322 RESID 348 (G): CA 47.586 47.586 45.737 1.849 RESID 348 (G): H 8.208 8.208 8.817 -0.609 RESID 349 (P): CA 66.296 66.296 62.121 4.175 RESID 349 (P): CB 35.169 35.169 32.346 2.823 RESID 350 (S): N 116.010 116.010 115.235 0.775 RESID 350 (S): HA 4.419 4.419 4.252 0.167 RESID 350 (S): C 177.459 177.459 176.377 1.082 RESID 350 (S): CA 61.444 61.444 60.036 1.407 RESID 350 (S): CB 66.886 66.886 63.150 3.736 RESID 350 (S): H 8.473 8.473 8.604 -0.131 RESID 351 (G): N 110.385 110.385 109.749 0.636 RESID 351 (G): C 175.162 175.162 174.271 0.891 RESID 351 (G): CA 48.268 48.268 46.021 2.247 RESID 351 (G): H 8.336 8.336 8.539 -0.203 RESID 353 (N): CA 56.343 56.343 54.250 2.093 RESID 353 (N): CB 41.666 41.666 37.373 4.293 RESID 354 (Q): N 120.251 120.251 118.147 2.104 RESID 354 (Q): HA 4.290 4.290 4.363 -0.073 RESID 354 (Q): C 175.284 175.284 176.166 -0.882 RESID 354 (Q): CA 59.104 59.104 56.114 2.990 RESID 354 (Q): CB 32.391 32.391 30.034 2.357 RESID 354 (Q): H 8.371 8.371 8.872 -0.501 RESID 355 (N): N 119.325 119.325 118.583 0.742 RESID 355 (N): HA 4.671 4.671 4.631 0.040 RESID 355 (N): C 175.877 175.877 175.740 0.137 RESID 355 (N): CA 56.462 56.462 53.654 2.808 RESID 355 (N): CB 41.778 41.778 39.277 2.501 RESID 355 (N): H 8.436 8.436 8.361 0.075 RESID 356 (Q): N 119.200 119.200 120.154 -0.954 RESID 356 (Q): HA 4.678 4.678 4.144 0.534 RESID 356 (Q): C 175.172 175.172 175.039 0.133 RESID 356 (Q): CA 59.180 59.180 56.276 2.904 RESID 356 (Q): CB 32.285 32.285 28.211 4.074 RESID 356 (Q): H 8.450 8.450 8.603 -0.153 RESID 357 (G): N 109.428 109.428 111.702 -2.274 RESID 357 (G): C 176.461 176.461 173.227 3.234 RESID 357 (G): CA 48.300 48.300 44.806 3.494 RESID 357 (G): H 8.414 8.414 8.557 -0.143 RESID 358 (N): N 118.464 118.464 119.336 -0.872 RESID 358 (N): HA 4.698 4.698 4.852 -0.154 RESID 358 (N): C 173.888 173.888 174.770 -0.882 RESID 358 (N): CA 56.157 56.157 52.141 4.016 RESID 358 (N): CB 41.813 41.813 40.798 1.015 RESID 358 (N): H 8.286 8.286 8.306 -0.020 RESID 359 (M): N 120.935 120.935 119.517 1.418 RESID 359 (M): HA 4.443 4.443 4.328 0.115 RESID 359 (M): C 175.249 175.249 175.038 0.211 RESID 359 (M): CA 58.608 58.608 55.586 3.022 RESID 359 (M): CB 35.633 35.633 31.325 4.308 RESID 359 (M): H 8.335 8.335 8.419 -0.084 N HA C CA CB H RESID 314 (G): -4.541 ----- 3.945 2.894 ----- 0.618 RESID 315 (A): -1.923 -0.441 -2.466 4.399 1.485 0.171 RESID 316 (F): -1.123 0.314 3.901 1.891 3.182 0.195 RESID 317 (S): -1.349 -0.290 1.396 2.494 4.014 -0.642 RESID 318 (I): 3.372 -0.208 -1.305 3.765 4.148 0.193 RESID 319 (N): 2.834 -0.210 0.073 3.233 -2.795 0.472 RESID 320 (P): ----- ----- ----- 4.855 2.714 ----- RESID 321 (A): -6.637 0.190 -1.818 1.741 2.802 -0.544 RESID 322 (M): -0.505 0.156 1.397 1.393 3.602 -0.341 RESID 323 (M): 2.502 0.290 -0.574 0.746 3.521 0.442 RESID 324 (A): 1.433 0.261 -2.196 ----- 3.537 0.259 RESID 325 (A): ----- ----- ----- 1.845 3.237 ----- RESID 326 (A): 0.896 0.324 -0.288 0.485 3.844 -0.240 RESID 327 (Q): -1.219 0.598 0.576 1.816 3.719 -0.213 RESID 328 (A): 2.701 0.078 -3.920 2.155 3.039 0.543 RESID 329 (A): 1.135 -0.156 -1.179 1.981 2.619 0.350 RESID 330 (L): 0.244 -0.089 0.201 3.244 4.978 -0.939 RESID 331 (Q): 0.190 -0.019 -0.046 0.278 3.610 0.401 RESID 332 (S): 1.975 0.114 0.561 0.656 3.491 0.337 RESID 333 (S): 0.667 -0.092 -1.021 1.849 2.853 0.233 RESID 334 (W): -2.501 -0.413 -3.635 1.149 1.518 -0.684 RESID 335 (G): 0.997 ----- 1.861 1.567 ----- 0.530 RESID 336 (M): 0.234 0.338 -5.653 2.562 2.642 0.346 RESID 337 (M): 2.496 0.160 -1.760 1.088 4.629 0.684 RESID 338 (G): 2.644 ----- 0.621 1.797 ----- 0.485 RESID 339 (M): -2.536 0.054 -4.458 1.675 4.339 0.664 RESID 340 (L): 2.118 0.206 -2.907 0.834 3.799 -0.553 RESID 341 (A): 3.411 0.191 -1.507 0.982 3.465 -0.076 RESID 342 (S): 0.280 0.138 2.040 1.161 3.262 0.100 RESID 343 (Q): 1.128 0.483 -1.466 -0.724 3.020 0.387 RESID 344 (Q): 6.988 0.201 -0.640 1.929 8.524 0.342 RESID 345 (N): 1.428 0.163 -3.170 0.988 3.244 -0.163 RESID 346 (Q): 2.531 0.078 -1.055 2.706 4.116 0.147 RESID 347 (S): 3.505 0.262 1.163 2.966 5.247 0.599 RESID 348 (G): 0.523 ----- 1.322 1.849 ----- -0.609 RESID 349 (P): ----- ----- ----- 4.175 2.823 ----- RESID 350 (S): 0.775 0.167 1.082 1.407 3.736 -0.131 RESID 351 (G): 0.636 ----- 0.891 2.247 ----- -0.203 RESID 353 (N): ----- ----- ----- 2.093 4.293 ----- RESID 354 (Q): 2.104 -0.073 -0.882 2.990 2.357 -0.501 RESID 355 (N): 0.742 0.040 0.137 2.808 2.501 0.075 RESID 356 (Q): -0.954 0.534 0.133 2.904 4.074 -0.153 RESID 357 (G): -2.274 ----- 3.234 3.494 ----- -0.143 RESID 358 (N): -0.872 -0.154 -0.882 4.016 1.015 -0.020 RESID 359 (M): 1.418 0.115 0.211 3.022 4.308 -0.084 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 41 Average Difference: -0.621 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 42 Average Difference: -0.104 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 2.137 ppm Count: 41 Average Difference: 0.441 +/- 2.117 ppm DATA CS_STAT_INFO CA RMS: 2.422 ppm Count: 44 Average Difference: -2.123 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 3.659 ppm Count: 40 Average Difference: -3.311 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 41 Average Difference: -0.057 +/- 0.422 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 39.058 3.248 RESID 314 (G): N 110.134 110.134 109.761 0.373 RESID 314 (G): C 176.383 176.383 172.566 3.817 RESID 314 (G): CA 48.363 48.363 44.948 3.415 RESID 314 (G): H 8.326 8.326 8.143 0.183 RESID 315 (A): N 123.607 123.607 126.904 -3.297 RESID 315 (A): HA 4.230 4.230 4.474 -0.244 RESID 315 (A): C 173.890 173.890 176.503 -2.613 RESID 315 (A): CA 55.926 55.926 51.206 4.720 RESID 315 (A): CB 22.105 22.105 19.678 2.426 RESID 315 (A): H 8.024 8.024 7.904 0.120 RESID 316 (F): N 117.840 117.840 116.655 1.185 RESID 316 (F): HA 4.434 4.434 4.441 -0.007 RESID 316 (F): C 179.382 179.382 176.371 3.011 RESID 316 (F): CA 60.501 60.501 59.486 1.015 RESID 316 (F): CB 42.044 42.044 39.036 3.008 RESID 316 (F): H 8.280 8.280 8.149 0.131 RESID 317 (S): N 116.780 116.780 115.825 0.955 RESID 317 (S): HA 4.431 4.431 4.433 -0.002 RESID 317 (S): C 175.605 175.605 174.770 0.835 RESID 317 (S): CA 61.071 61.071 56.879 4.192 RESID 317 (S): CB 66.969 66.969 61.722 5.247 RESID 317 (S): H 8.034 8.034 7.459 0.575 RESID 318 (I): N 121.594 121.594 124.808 -3.214 RESID 318 (I): HA 4.167 4.167 3.983 0.184 RESID 318 (I): C 173.954 173.954 176.293 -2.339 RESID 318 (I): CA 63.922 63.922 62.744 1.178 RESID 318 (I): CB 41.892 41.892 38.489 3.403 RESID 318 (I): H 8.031 8.031 7.715 0.316 RESID 319 (N): N 123.586 123.586 115.859 7.727 RESID 319 (N): HA 4.735 4.735 5.117 -0.382 RESID 319 (N): C 173.855 173.855 173.466 0.389 RESID 319 (N): CA 53.972 53.972 51.143 2.829 RESID 319 (N): CB 35.449 35.449 38.711 -3.262 RESID 319 (N): H 8.408 8.408 7.831 0.577 RESID 320 (P): CA 67.571 67.571 64.133 3.438 RESID 320 (P): CB 35.082 35.082 31.668 3.414 RESID 321 (A): N 121.383 121.383 121.117 0.266 RESID 321 (A): HA 4.239 4.239 4.087 0.152 RESID 321 (A): C 177.896 177.896 179.452 -1.556 RESID 321 (A): CA 56.833 56.833 54.860 1.973 RESID 321 (A): CB 21.585 21.585 18.093 3.493 RESID 321 (A): H 8.148 8.148 7.818 0.330 RESID 322 (M): N 118.252 118.252 118.510 -0.258 RESID 322 (M): HA 4.350 4.350 4.105 0.245 RESID 322 (M): C 179.410 179.410 177.818 1.592 RESID 322 (M): CA 59.311 59.311 59.217 0.094 RESID 322 (M): CB 35.574 35.574 32.743 2.831 RESID 322 (M): H 7.983 7.983 7.842 0.141 RESID 323 (M): N 120.345 120.345 117.837 2.508 RESID 323 (M): HA 4.295 4.295 4.220 0.075 RESID 323 (M): C 177.516 177.516 177.750 -0.234 RESID 323 (M): CA 59.775 59.775 58.163 1.612 RESID 323 (M): CB 35.531 35.531 31.058 4.473 RESID 323 (M): H 7.994 7.994 8.082 -0.088 RESID 324 (A): N 123.529 123.529 122.212 1.317 RESID 324 (A): HA 4.316 4.316 3.943 0.373 RESID 324 (A): C 177.132 177.132 179.427 -2.295 RESID 324 (A): CB 21.498 21.498 17.941 3.557 RESID 324 (A): H 8.173 8.173 7.899 0.274 RESID 325 (A): CA 56.587 56.587 54.467 2.120 RESID 325 (A): CB 21.637 21.637 18.483 3.154 RESID 326 (A): N 122.142 122.142 120.647 1.495 RESID 326 (A): HA 4.210 4.210 4.042 0.168 RESID 326 (A): C 179.151 179.151 179.549 -0.398 RESID 326 (A): CA 55.630 55.630 54.495 1.135 RESID 326 (A): CB 21.996 21.996 18.206 3.790 RESID 326 (A): H 8.063 8.063 8.050 0.013 RESID 327 (Q): N 118.353 118.353 119.259 -0.906 RESID 327 (Q): HA 4.623 4.623 3.755 0.868 RESID 327 (Q): C 179.050 179.050 177.979 1.071 RESID 327 (Q): CA 60.382 60.382 58.880 1.502 RESID 327 (Q): CB 31.995 31.995 27.658 4.337 RESID 327 (Q): H 8.078 8.078 8.101 -0.023 RESID 328 (A): N 123.056 123.056 119.893 3.163 RESID 328 (A): HA 4.195 4.195 4.180 0.015 RESID 328 (A): C 174.726 174.726 179.231 -4.505 RESID 328 (A): CA 56.706 56.706 54.507 2.199 RESID 328 (A): CB 21.624 21.624 17.805 3.819 RESID 328 (A): H 8.063 8.063 8.058 0.005 RESID 329 (A): N 121.249 121.249 120.263 0.986 RESID 329 (A): HA 4.203 4.203 4.198 0.005 RESID 329 (A): C 178.806 178.806 179.372 -0.566 RESID 329 (A): CA 56.201 56.201 53.761 2.440 RESID 329 (A): CB 21.743 21.743 19.110 2.633 RESID 329 (A): H 7.939 7.939 7.493 0.446 RESID 330 (L): N 119.911 119.911 121.556 -1.645 RESID 330 (L): HA 4.212 4.212 4.191 0.020 RESID 330 (L): C 178.736 178.736 178.004 0.732 RESID 330 (L): CA 58.842 58.842 55.818 3.024 RESID 330 (L): CB 45.027 45.027 41.575 3.452 RESID 330 (L): H 7.848 7.848 8.721 -0.873 RESID 331 (Q): N 120.204 120.204 120.098 0.106 RESID 331 (Q): HA 4.077 4.077 4.204 -0.127 RESID 331 (Q): C 178.081 178.081 177.786 0.295 RESID 331 (Q): CA 59.601 59.601 59.553 0.048 RESID 331 (Q): CB 31.851 31.851 28.244 3.607 RESID 331 (Q): H 8.297 8.297 8.037 0.260 RESID 332 (S): N 115.543 115.543 114.485 1.058 RESID 332 (S): HA 4.388 4.388 4.202 0.186 RESID 332 (S): C 176.714 176.714 176.268 0.446 RESID 332 (S): CA 62.068 62.068 61.149 0.919 RESID 332 (S): CB 66.629 66.629 62.996 3.633 RESID 332 (S): H 8.127 8.127 7.756 0.371 RESID 333 (S): N 117.331 117.331 117.223 0.108 RESID 333 (S): HA 4.413 4.413 4.485 -0.072 RESID 333 (S): C 175.040 175.040 175.582 -0.542 RESID 333 (S): CA 61.761 61.761 60.732 1.029 RESID 333 (S): CB 66.649 66.649 63.902 2.747 RESID 333 (S): H 8.148 8.148 7.997 0.151 RESID 334 (W): N 121.505 121.505 122.260 -0.755 RESID 334 (W): HA 4.301 4.301 4.668 -0.367 RESID 334 (W): C 174.959 174.959 178.433 -3.474 RESID 334 (W): CA 60.288 60.288 60.446 -0.158 RESID 334 (W): CB 32.380 32.380 30.669 1.710 RESID 334 (W): H 8.205 8.205 8.611 -0.406 RESID 335 (G): N 109.369 109.369 107.788 1.581 RESID 335 (G): C 177.281 177.281 175.416 1.865 RESID 335 (G): CA 48.541 48.541 46.575 1.966 RESID 335 (G): H 8.196 8.196 7.946 0.250 RESID 336 (M): N 120.906 120.906 122.180 -1.274 RESID 336 (M): HA 4.674 4.674 4.072 0.602 RESID 336 (M): C 171.832 171.832 177.041 -5.209 RESID 336 (M): CA 58.900 58.900 57.885 1.015 RESID 336 (M): CB 35.067 35.067 32.453 2.614 RESID 336 (M): H 8.069 8.069 8.112 -0.043 RESID 337 (M): N 119.830 119.830 118.981 0.849 RESID 337 (M): HA 4.217 4.217 3.991 0.226 RESID 337 (M): C 176.749 176.749 177.885 -1.136 RESID 337 (M): CA 59.109 59.109 59.378 -0.269 RESID 337 (M): CB 35.303 35.303 32.082 3.221 RESID 337 (M): H 8.274 8.274 7.608 0.666 RESID 338 (G): N 109.116 109.116 105.626 3.490 RESID 338 (G): C 177.070 177.070 175.923 1.147 RESID 338 (G): CA 48.621 48.621 46.747 1.874 RESID 338 (G): H 8.280 8.280 7.669 0.611 RESID 339 (M): N 119.722 119.722 121.897 -2.175 RESID 339 (M): HA 4.366 4.366 4.075 0.291 RESID 339 (M): C 174.482 174.482 178.230 -3.748 RESID 339 (M): CA 58.779 58.779 59.083 -0.304 RESID 339 (M): CB 35.789 35.789 32.484 3.305 RESID 339 (M): H 8.061 8.061 7.357 0.704 RESID 340 (L): N 122.376 122.376 120.980 1.396 RESID 340 (L): HA 4.280 4.280 4.085 0.195 RESID 340 (L): C 176.639 176.639 178.059 -1.420 RESID 340 (L): CA 58.514 58.514 57.354 1.160 RESID 340 (L): CB 45.192 45.192 41.717 3.475 RESID 340 (L): H 8.177 8.177 8.611 -0.434 RESID 341 (A): N 124.247 124.247 120.790 3.457 RESID 341 (A): HA 4.253 4.253 4.037 0.216 RESID 341 (A): C 177.647 177.647 179.843 -2.196 RESID 341 (A): CA 56.100 56.100 55.018 1.082 RESID 341 (A): CB 21.986 21.986 18.158 3.828 RESID 341 (A): H 8.229 8.229 8.218 0.011 RESID 342 (S): N 113.900 113.900 114.982 -1.082 RESID 342 (S): HA 4.360 4.360 4.210 0.150 RESID 342 (S): C 178.248 178.248 176.483 1.765 RESID 342 (S): CA 61.773 61.773 61.199 0.574 RESID 342 (S): CB 66.710 66.710 63.170 3.540 RESID 342 (S): H 8.111 8.111 8.298 -0.187 RESID 343 (Q): N 122.499 122.499 119.830 2.669 RESID 343 (Q): HA 4.606 4.606 4.172 0.434 RESID 343 (Q): C 174.802 174.802 175.166 -0.364 RESID 343 (Q): CA 56.627 56.627 56.083 0.544 RESID 343 (Q): CB 32.227 32.227 29.235 2.992 RESID 343 (Q): H 8.068 8.068 7.592 0.476 RESID 344 (Q): N 120.422 120.422 114.403 6.019 RESID 344 (Q): HA 4.284 4.284 4.157 0.128 RESID 344 (Q): C 176.182 176.182 174.913 1.269 RESID 344 (Q): CA 58.819 58.819 55.932 2.886 RESID 344 (Q): CB 35.260 35.260 27.856 7.404 RESID 344 (Q): H 8.242 8.242 7.623 0.619 RESID 345 (N): N 119.880 119.880 120.174 -0.294 RESID 345 (N): HA 4.641 4.641 4.609 0.032 RESID 345 (N): C 173.214 173.214 176.899 -3.685 RESID 345 (N): CA 56.133 56.133 52.847 3.286 RESID 345 (N): CB 41.774 41.774 38.175 3.599 RESID 345 (N): H 8.340 8.340 8.785 -0.445 RESID 346 (Q): N 120.650 120.650 121.440 -0.790 RESID 346 (Q): HA 4.284 4.284 4.071 0.213 RESID 346 (Q): C 175.249 175.249 175.626 -0.377 RESID 346 (Q): CA 59.103 59.103 57.548 1.555 RESID 346 (Q): CB 32.401 32.401 28.796 3.605 RESID 346 (Q): H 8.352 8.352 8.292 0.060 RESID 347 (S): N 116.805 116.805 114.314 2.491 RESID 347 (S): HA 4.482 4.482 4.169 0.313 RESID 347 (S): C 175.982 175.982 175.050 0.932 RESID 347 (S): CA 61.422 61.422 58.570 2.852 RESID 347 (S): CB 66.988 66.988 62.706 4.282 RESID 347 (S): H 8.352 8.352 8.091 0.261 RESID 348 (G): N 110.614 110.614 109.824 0.790 RESID 348 (G): C 174.517 174.517 173.297 1.220 RESID 348 (G): CA 47.586 47.586 45.329 2.257 RESID 348 (G): H 8.208 8.208 8.745 -0.537 RESID 349 (P): CA 66.296 66.296 62.898 3.398 RESID 349 (P): CB 35.169 35.169 31.867 3.302 RESID 350 (S): N 116.010 116.010 119.925 -3.915 RESID 350 (S): HA 4.419 4.419 4.463 -0.044 RESID 350 (S): C 177.459 177.459 175.929 1.530 RESID 350 (S): CA 61.444 61.444 59.017 2.427 RESID 350 (S): CB 66.886 66.886 63.470 3.416 RESID 350 (S): H 8.473 8.473 8.618 -0.145 RESID 351 (G): N 110.385 110.385 109.288 1.097 RESID 351 (G): C 175.162 175.162 175.130 0.032 RESID 351 (G): CA 48.268 48.268 46.276 1.992 RESID 351 (G): H 8.336 8.336 8.353 -0.017 RESID 353 (N): CA 56.343 56.343 53.708 2.635 RESID 353 (N): CB 41.666 41.666 39.484 2.182 RESID 354 (Q): N 120.251 120.251 124.339 -4.088 RESID 354 (Q): HA 4.290 4.290 4.666 -0.376 RESID 354 (Q): C 175.284 175.284 174.886 0.398 RESID 354 (Q): CA 59.104 59.104 55.328 3.776 RESID 354 (Q): CB 32.391 32.391 29.380 3.011 RESID 354 (Q): H 8.371 8.371 8.673 -0.302 RESID 355 (N): N 119.325 119.325 120.879 -1.554 RESID 355 (N): HA 4.671 4.671 4.785 -0.114 RESID 355 (N): C 175.877 175.877 176.077 -0.200 RESID 355 (N): CA 56.462 56.462 54.213 2.249 RESID 355 (N): CB 41.778 41.778 38.889 2.889 RESID 355 (N): H 8.436 8.436 8.762 -0.326 RESID 356 (Q): N 119.200 119.200 118.819 0.381 RESID 356 (Q): HA 4.678 4.678 4.512 0.166 RESID 356 (Q): C 175.172 175.172 176.034 -0.862 RESID 356 (Q): CA 59.180 59.180 55.626 3.554 RESID 356 (Q): CB 32.285 32.285 29.902 2.383 RESID 356 (Q): H 8.450 8.450 8.288 0.162 RESID 357 (G): N 109.428 109.428 109.778 -0.350 RESID 357 (G): C 176.461 176.461 174.162 2.299 RESID 357 (G): CA 48.300 48.300 44.630 3.670 RESID 357 (G): H 8.414 8.414 8.366 0.048 RESID 358 (N): N 118.464 118.464 125.619 -7.155 RESID 358 (N): HA 4.698 4.698 4.570 0.128 RESID 358 (N): C 173.888 173.888 175.899 -2.011 RESID 358 (N): CA 56.157 56.157 55.661 0.496 RESID 358 (N): CB 41.813 41.813 38.734 3.079 RESID 358 (N): H 8.286 8.286 8.118 0.168 RESID 359 (M): N 120.935 120.935 116.012 4.923 RESID 359 (M): HA 4.443 4.443 4.701 -0.258 RESID 359 (M): C 175.249 175.249 175.303 -0.054 RESID 359 (M): CA 58.608 58.608 55.164 3.444 RESID 359 (M): CB 35.633 35.633 32.481 3.152 RESID 359 (M): H 8.335 8.335 8.206 0.129 N HA C CA CB H RESID 314 (G): 0.373 ----- 3.817 3.415 ----- 0.183 RESID 315 (A): -3.297 -0.244 -2.613 4.720 2.426 0.120 RESID 316 (F): 1.185 -0.007 3.011 1.015 3.008 0.131 RESID 317 (S): 0.955 -0.002 0.835 4.192 5.247 0.575 RESID 318 (I): -3.214 0.184 -2.339 1.178 3.403 0.316 RESID 319 (N): 7.727 -0.382 0.389 2.829 -3.262 0.577 RESID 320 (P): ----- ----- ----- 3.438 3.414 ----- RESID 321 (A): 0.266 0.152 -1.556 1.973 3.493 0.330 RESID 322 (M): -0.258 0.245 1.592 0.094 2.831 0.141 RESID 323 (M): 2.508 0.075 -0.234 1.612 4.473 -0.088 RESID 324 (A): 1.317 0.373 -2.295 ----- 3.557 0.274 RESID 325 (A): ----- ----- ----- 2.120 3.154 ----- RESID 326 (A): 1.495 0.168 -0.398 1.135 3.790 0.013 RESID 327 (Q): -0.906 0.868 1.071 1.502 4.337 -0.023 RESID 328 (A): 3.163 0.015 -4.505 2.199 3.819 0.005 RESID 329 (A): 0.986 0.005 -0.566 2.440 2.633 0.446 RESID 330 (L): -1.645 0.020 0.732 3.024 3.452 -0.873 RESID 331 (Q): 0.106 -0.127 0.295 0.048 3.607 0.260 RESID 332 (S): 1.058 0.186 0.446 0.919 3.633 0.371 RESID 333 (S): 0.108 -0.072 -0.542 1.029 2.747 0.151 RESID 334 (W): -0.755 -0.367 -3.474 -0.158 1.710 -0.406 RESID 335 (G): 1.581 ----- 1.865 1.966 ----- 0.250 RESID 336 (M): -1.274 0.602 -5.209 1.015 2.614 -0.043 RESID 337 (M): 0.849 0.226 -1.136 -0.269 3.221 0.666 RESID 338 (G): 3.490 ----- 1.147 1.874 ----- 0.611 RESID 339 (M): -2.175 0.291 -3.748 -0.304 3.305 0.704 RESID 340 (L): 1.396 0.195 -1.420 1.160 3.475 -0.434 RESID 341 (A): 3.457 0.216 -2.196 1.082 3.828 0.011 RESID 342 (S): -1.082 0.150 1.765 0.574 3.540 -0.187 RESID 343 (Q): 2.669 0.434 -0.364 0.544 2.992 0.476 RESID 344 (Q): 6.019 0.128 1.269 2.886 7.404 0.619 RESID 345 (N): -0.294 0.032 -3.685 3.286 3.599 -0.445 RESID 346 (Q): -0.790 0.213 -0.377 1.555 3.605 0.060 RESID 347 (S): 2.491 0.313 0.932 2.852 4.282 0.261 RESID 348 (G): 0.790 ----- 1.220 2.257 ----- -0.537 RESID 349 (P): ----- ----- ----- 3.398 3.302 ----- RESID 350 (S): -3.915 -0.044 1.530 2.427 3.416 -0.145 RESID 351 (G): 1.097 ----- 0.032 1.992 ----- -0.017 RESID 353 (N): ----- ----- ----- 2.635 2.182 ----- RESID 354 (Q): -4.088 -0.376 0.398 3.776 3.011 -0.302 RESID 355 (N): -1.554 -0.114 -0.200 2.249 2.889 -0.326 RESID 356 (Q): 0.381 0.166 -0.862 3.554 2.383 0.162 RESID 357 (G): -0.350 ----- 2.299 3.670 ----- 0.048 RESID 358 (N): -7.155 0.128 -2.011 0.496 3.079 0.168 RESID 359 (M): 4.923 -0.258 -0.054 3.444 3.152 0.129 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 41 Average Difference: -0.430 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 42 Average Difference: -0.117 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 2.035 ppm Count: 41 Average Difference: 0.369 +/- 2.026 ppm DATA CS_STAT_INFO CA RMS: 2.348 ppm Count: 44 Average Difference: -1.974 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 3.530 ppm Count: 40 Average Difference: -3.250 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 41 Average Difference: -0.103 +/- 0.354 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 40.499 1.807 RESID 314 (G): N 110.134 110.134 107.582 2.552 RESID 314 (G): C 176.383 176.383 173.445 2.938 RESID 314 (G): CA 48.363 48.363 45.655 2.708 RESID 314 (G): H 8.326 8.326 9.377 -1.051 RESID 315 (A): N 123.607 123.607 121.332 2.275 RESID 315 (A): HA 4.230 4.230 4.593 -0.363 RESID 315 (A): C 173.890 173.890 176.379 -2.489 RESID 315 (A): CA 55.926 55.926 50.985 4.941 RESID 315 (A): CB 22.105 22.105 19.823 2.283 RESID 315 (A): H 8.024 8.024 7.268 0.756 RESID 316 (F): N 117.840 117.840 118.811 -0.971 RESID 316 (F): HA 4.434 4.434 4.493 -0.059 RESID 316 (F): C 179.382 179.382 176.522 2.860 RESID 316 (F): CA 60.501 60.501 59.886 0.614 RESID 316 (F): CB 42.044 42.044 39.112 2.932 RESID 316 (F): H 8.280 8.280 8.552 -0.272 RESID 317 (S): N 116.780 116.780 112.715 4.065 RESID 317 (S): HA 4.431 4.431 4.578 -0.147 RESID 317 (S): C 175.605 175.605 173.877 1.728 RESID 317 (S): CA 61.071 61.071 58.846 2.225 RESID 317 (S): CB 66.969 66.969 64.332 2.637 RESID 317 (S): H 8.034 8.034 8.222 -0.188 RESID 318 (I): N 121.594 121.594 123.974 -2.380 RESID 318 (I): HA 4.167 4.167 4.034 0.133 RESID 318 (I): C 173.954 173.954 174.711 -0.757 RESID 318 (I): CA 63.922 63.922 61.301 2.621 RESID 318 (I): CB 41.892 41.892 37.201 4.691 RESID 318 (I): H 8.031 8.031 7.940 0.091 RESID 319 (N): N 123.586 123.586 127.020 -3.434 RESID 319 (N): HA 4.735 4.735 5.118 -0.383 RESID 319 (N): C 173.855 173.855 174.038 -0.183 RESID 319 (N): CA 53.972 53.972 50.486 3.486 RESID 319 (N): CB 35.449 35.449 38.546 -3.097 RESID 319 (N): H 8.408 8.408 8.313 0.095 RESID 320 (P): CA 67.571 67.571 65.133 2.438 RESID 320 (P): CB 35.082 35.082 31.957 3.124 RESID 321 (A): N 121.383 121.383 120.868 0.515 RESID 321 (A): HA 4.239 4.239 4.112 0.127 RESID 321 (A): C 177.896 177.896 179.659 -1.763 RESID 321 (A): CA 56.833 56.833 54.918 1.915 RESID 321 (A): CB 21.585 21.585 17.999 3.586 RESID 321 (A): H 8.148 8.148 8.407 -0.259 RESID 322 (M): N 118.252 118.252 117.718 0.534 RESID 322 (M): HA 4.350 4.350 4.101 0.249 RESID 322 (M): C 179.410 179.410 178.734 0.676 RESID 322 (M): CA 59.311 59.311 57.266 2.045 RESID 322 (M): CB 35.574 35.574 31.395 4.179 RESID 322 (M): H 7.983 7.983 8.195 -0.212 RESID 323 (M): N 120.345 120.345 118.406 1.939 RESID 323 (M): HA 4.295 4.295 3.948 0.347 RESID 323 (M): C 177.516 177.516 178.490 -0.974 RESID 323 (M): CA 59.775 59.775 59.548 0.227 RESID 323 (M): CB 35.531 35.531 32.103 3.428 RESID 323 (M): H 7.994 7.994 8.105 -0.111 RESID 324 (A): N 123.529 123.529 122.082 1.447 RESID 324 (A): HA 4.316 4.316 4.051 0.265 RESID 324 (A): C 177.132 177.132 179.274 -2.142 RESID 324 (A): CB 21.498 21.498 17.895 3.603 RESID 324 (A): H 8.173 8.173 7.725 0.448 RESID 325 (A): CA 56.587 56.587 54.756 1.831 RESID 325 (A): CB 21.637 21.637 18.286 3.351 RESID 326 (A): N 122.142 122.142 121.372 0.770 RESID 326 (A): HA 4.210 4.210 3.968 0.242 RESID 326 (A): C 179.151 179.151 179.716 -0.565 RESID 326 (A): CA 55.630 55.630 54.950 0.680 RESID 326 (A): CB 21.996 21.996 17.937 4.059 RESID 326 (A): H 8.063 8.063 8.056 0.007 RESID 327 (Q): N 118.353 118.353 119.091 -0.738 RESID 327 (Q): HA 4.623 4.623 4.044 0.579 RESID 327 (Q): C 179.050 179.050 178.679 0.371 RESID 327 (Q): CA 60.382 60.382 58.556 1.826 RESID 327 (Q): CB 31.995 31.995 28.435 3.560 RESID 327 (Q): H 8.078 8.078 8.330 -0.252 RESID 328 (A): N 123.056 123.056 120.496 2.560 RESID 328 (A): HA 4.195 4.195 4.113 0.082 RESID 328 (A): C 174.726 174.726 178.645 -3.919 RESID 328 (A): CA 56.706 56.706 54.603 2.103 RESID 328 (A): CB 21.624 21.624 18.389 3.235 RESID 328 (A): H 8.063 8.063 8.030 0.033 RESID 329 (A): N 121.249 121.249 119.724 1.525 RESID 329 (A): HA 4.203 4.203 4.179 0.024 RESID 329 (A): C 178.806 178.806 179.759 -0.953 RESID 329 (A): CA 56.201 56.201 54.127 2.074 RESID 329 (A): CB 21.743 21.743 19.470 2.273 RESID 329 (A): H 7.939 7.939 7.513 0.426 RESID 330 (L): N 119.911 119.911 119.633 0.278 RESID 330 (L): HA 4.212 4.212 4.085 0.127 RESID 330 (L): C 178.736 178.736 178.195 0.541 RESID 330 (L): CA 58.842 58.842 56.350 2.492 RESID 330 (L): CB 45.027 45.027 41.492 3.535 RESID 330 (L): H 7.848 7.848 8.823 -0.975 RESID 331 (Q): N 120.204 120.204 120.047 0.157 RESID 331 (Q): HA 4.077 4.077 3.995 0.082 RESID 331 (Q): C 178.081 178.081 177.887 0.194 RESID 331 (Q): CA 59.601 59.601 59.361 0.240 RESID 331 (Q): CB 31.851 31.851 28.358 3.493 RESID 331 (Q): H 8.297 8.297 8.017 0.280 RESID 332 (S): N 115.543 115.543 114.818 0.725 RESID 332 (S): HA 4.388 4.388 4.196 0.192 RESID 332 (S): C 176.714 176.714 176.076 0.638 RESID 332 (S): CA 62.068 62.068 60.928 1.141 RESID 332 (S): CB 66.629 66.629 63.150 3.479 RESID 332 (S): H 8.127 8.127 7.836 0.291 RESID 333 (S): N 117.331 117.331 116.445 0.886 RESID 333 (S): HA 4.413 4.413 4.466 -0.053 RESID 333 (S): C 175.040 175.040 175.534 -0.494 RESID 333 (S): CA 61.761 61.761 60.199 1.562 RESID 333 (S): CB 66.649 66.649 63.685 2.964 RESID 333 (S): H 8.148 8.148 7.962 0.186 RESID 334 (W): N 121.505 121.505 121.940 -0.435 RESID 334 (W): HA 4.301 4.301 4.796 -0.495 RESID 334 (W): C 174.959 174.959 177.783 -2.824 RESID 334 (W): CA 60.288 60.288 58.521 1.767 RESID 334 (W): CB 32.380 32.380 31.153 1.227 RESID 334 (W): H 8.205 8.205 8.616 -0.411 RESID 335 (G): N 109.369 109.369 106.930 2.439 RESID 335 (G): C 177.281 177.281 175.579 1.702 RESID 335 (G): CA 48.541 48.541 46.572 1.969 RESID 335 (G): H 8.196 8.196 7.499 0.697 RESID 336 (M): N 120.906 120.906 120.928 -0.022 RESID 336 (M): HA 4.674 4.674 4.175 0.499 RESID 336 (M): C 171.832 171.832 177.166 -5.334 RESID 336 (M): CA 58.900 58.900 57.641 1.259 RESID 336 (M): CB 35.067 35.067 32.495 2.572 RESID 336 (M): H 8.069 8.069 7.643 0.426 RESID 337 (M): N 119.830 119.830 118.945 0.885 RESID 337 (M): HA 4.217 4.217 3.987 0.230 RESID 337 (M): C 176.749 176.749 177.690 -0.941 RESID 337 (M): CA 59.109 59.109 59.388 -0.279 RESID 337 (M): CB 35.303 35.303 31.855 3.448 RESID 337 (M): H 8.274 8.274 7.513 0.761 RESID 338 (G): N 109.116 109.116 105.770 3.346 RESID 338 (G): C 177.070 177.070 176.269 0.801 RESID 338 (G): CA 48.621 48.621 46.815 1.806 RESID 338 (G): H 8.280 8.280 7.823 0.457 RESID 339 (M): N 119.722 119.722 121.053 -1.331 RESID 339 (M): HA 4.366 4.366 4.299 0.067 RESID 339 (M): C 174.482 174.482 178.373 -3.891 RESID 339 (M): CA 58.779 58.779 56.770 2.010 RESID 339 (M): CB 35.789 35.789 31.488 4.301 RESID 339 (M): H 8.061 8.061 7.353 0.708 RESID 340 (L): N 122.376 122.376 121.694 0.682 RESID 340 (L): HA 4.280 4.280 4.026 0.254 RESID 340 (L): C 176.639 176.639 178.563 -1.924 RESID 340 (L): CA 58.514 58.514 58.001 0.513 RESID 340 (L): CB 45.192 45.192 41.370 3.821 RESID 340 (L): H 8.177 8.177 8.695 -0.518 RESID 341 (A): N 124.247 124.247 120.319 3.928 RESID 341 (A): HA 4.253 4.253 3.958 0.295 RESID 341 (A): C 177.647 177.647 179.626 -1.979 RESID 341 (A): CA 56.100 56.100 55.205 0.895 RESID 341 (A): CB 21.986 21.986 17.714 4.272 RESID 341 (A): H 8.229 8.229 8.367 -0.138 RESID 342 (S): N 113.900 113.900 114.885 -0.985 RESID 342 (S): HA 4.360 4.360 4.314 0.046 RESID 342 (S): C 178.248 178.248 176.660 1.588 RESID 342 (S): CA 61.773 61.773 61.177 0.596 RESID 342 (S): CB 66.710 66.710 63.181 3.529 RESID 342 (S): H 8.111 8.111 7.969 0.142 RESID 343 (Q): N 122.499 122.499 119.763 2.736 RESID 343 (Q): HA 4.606 4.606 3.973 0.633 RESID 343 (Q): C 174.802 174.802 178.798 -3.996 RESID 343 (Q): CA 56.627 56.627 58.586 -1.959 RESID 343 (Q): CB 32.227 32.227 28.566 3.661 RESID 343 (Q): H 8.068 8.068 8.213 -0.145 RESID 344 (Q): N 120.422 120.422 120.229 0.193 RESID 344 (Q): HA 4.284 4.284 4.029 0.255 RESID 344 (Q): C 176.182 176.182 177.541 -1.359 RESID 344 (Q): CA 58.819 58.819 58.648 0.171 RESID 344 (Q): CB 35.260 35.260 28.756 6.504 RESID 344 (Q): H 8.242 8.242 8.077 0.165 RESID 345 (N): N 119.880 119.880 115.892 3.988 RESID 345 (N): HA 4.641 4.641 4.722 -0.081 RESID 345 (N): C 173.214 173.214 177.335 -4.121 RESID 345 (N): CA 56.133 56.133 54.762 1.371 RESID 345 (N): CB 41.774 41.774 39.216 2.558 RESID 345 (N): H 8.340 8.340 8.196 0.144 RESID 346 (Q): N 120.650 120.650 118.721 1.929 RESID 346 (Q): HA 4.284 4.284 4.338 -0.054 RESID 346 (Q): C 175.249 175.249 175.328 -0.079 RESID 346 (Q): CA 59.103 59.103 56.355 2.748 RESID 346 (Q): CB 32.401 32.401 29.868 2.533 RESID 346 (Q): H 8.352 8.352 7.746 0.606 RESID 347 (S): N 116.805 116.805 114.305 2.500 RESID 347 (S): HA 4.482 4.482 4.279 0.203 RESID 347 (S): C 175.982 175.982 175.416 0.566 RESID 347 (S): CA 61.422 61.422 58.288 3.134 RESID 347 (S): CB 66.988 66.988 63.525 3.463 RESID 347 (S): H 8.352 8.352 8.243 0.109 RESID 348 (G): N 110.614 110.614 114.731 -4.117 RESID 348 (G): C 174.517 174.517 172.914 1.603 RESID 348 (G): CA 47.586 47.586 45.984 1.602 RESID 348 (G): H 8.208 8.208 8.839 -0.631 RESID 349 (P): CA 66.296 66.296 63.040 3.256 RESID 349 (P): CB 35.169 35.169 32.105 3.064 RESID 350 (S): N 116.010 116.010 119.135 -3.125 RESID 350 (S): HA 4.419 4.419 4.245 0.174 RESID 350 (S): C 177.459 177.459 175.045 2.414 RESID 350 (S): CA 61.444 61.444 59.911 1.533 RESID 350 (S): CB 66.886 66.886 63.381 3.505 RESID 350 (S): H 8.473 8.473 8.636 -0.163 RESID 351 (G): N 110.385 110.385 108.698 1.687 RESID 351 (G): C 175.162 175.162 174.175 0.987 RESID 351 (G): CA 48.268 48.268 44.838 3.430 RESID 351 (G): H 8.336 8.336 7.928 0.408 RESID 353 (N): CA 56.343 56.343 53.515 2.828 RESID 353 (N): CB 41.666 41.666 39.067 2.599 RESID 354 (Q): N 120.251 120.251 120.438 -0.187 RESID 354 (Q): HA 4.290 4.290 4.129 0.161 RESID 354 (Q): C 175.284 175.284 174.226 1.058 RESID 354 (Q): CA 59.104 59.104 56.227 2.877 RESID 354 (Q): CB 32.391 32.391 27.272 5.119 RESID 354 (Q): H 8.371 8.371 8.499 -0.129 RESID 355 (N): N 119.325 119.325 116.749 2.576 RESID 355 (N): HA 4.671 4.671 4.759 -0.088 RESID 355 (N): C 175.877 175.877 174.767 1.110 RESID 355 (N): CA 56.462 56.462 53.801 2.661 RESID 355 (N): CB 41.778 41.778 39.973 1.805 RESID 355 (N): H 8.436 8.436 8.752 -0.316 RESID 356 (Q): N 119.200 119.200 119.075 0.125 RESID 356 (Q): HA 4.678 4.678 4.075 0.603 RESID 356 (Q): C 175.172 175.172 174.660 0.512 RESID 356 (Q): CA 59.180 59.180 56.662 2.518 RESID 356 (Q): CB 32.285 32.285 26.680 5.605 RESID 356 (Q): H 8.450 8.450 8.901 -0.451 RESID 357 (G): N 109.428 109.428 107.570 1.858 RESID 357 (G): C 176.461 176.461 173.330 3.131 RESID 357 (G): CA 48.300 48.300 44.757 3.543 RESID 357 (G): H 8.414 8.414 8.172 0.242 RESID 358 (N): N 118.464 118.464 122.472 -4.008 RESID 358 (N): HA 4.698 4.698 5.013 -0.315 RESID 358 (N): C 173.888 173.888 175.199 -1.311 RESID 358 (N): CA 56.157 56.157 52.607 3.550 RESID 358 (N): CB 41.813 41.813 40.169 1.644 RESID 358 (N): H 8.286 8.286 8.716 -0.430 RESID 359 (M): N 120.935 120.935 123.761 -2.826 RESID 359 (M): HA 4.443 4.443 4.392 0.051 RESID 359 (M): C 175.249 175.249 175.603 -0.354 RESID 359 (M): CA 58.608 58.608 56.503 2.105 RESID 359 (M): CB 35.633 35.633 33.321 2.312 RESID 359 (M): H 8.335 8.335 8.817 -0.482 N HA C CA CB H RESID 314 (G): 2.552 ----- 2.938 2.708 ----- -1.051 RESID 315 (A): 2.275 -0.363 -2.489 4.941 2.283 0.756 RESID 316 (F): -0.971 -0.059 2.860 0.614 2.932 -0.272 RESID 317 (S): 4.065 -0.147 1.728 2.225 2.637 -0.188 RESID 318 (I): -2.380 0.133 -0.757 2.621 4.691 0.091 RESID 319 (N): -3.434 -0.383 -0.183 3.486 -3.097 0.095 RESID 320 (P): ----- ----- ----- 2.438 3.124 ----- RESID 321 (A): 0.515 0.127 -1.763 1.915 3.586 -0.259 RESID 322 (M): 0.534 0.249 0.676 2.045 4.179 -0.212 RESID 323 (M): 1.939 0.347 -0.974 0.227 3.428 -0.111 RESID 324 (A): 1.447 0.265 -2.142 ----- 3.603 0.448 RESID 325 (A): ----- ----- ----- 1.831 3.351 ----- RESID 326 (A): 0.770 0.242 -0.565 0.680 4.059 0.007 RESID 327 (Q): -0.738 0.579 0.371 1.826 3.560 -0.252 RESID 328 (A): 2.560 0.082 -3.919 2.103 3.235 0.033 RESID 329 (A): 1.525 0.024 -0.953 2.074 2.273 0.426 RESID 330 (L): 0.278 0.127 0.541 2.492 3.535 -0.975 RESID 331 (Q): 0.157 0.082 0.194 0.240 3.493 0.280 RESID 332 (S): 0.725 0.192 0.638 1.141 3.479 0.291 RESID 333 (S): 0.886 -0.053 -0.494 1.562 2.964 0.186 RESID 334 (W): -0.435 -0.495 -2.824 1.767 1.227 -0.411 RESID 335 (G): 2.439 ----- 1.702 1.969 ----- 0.697 RESID 336 (M): -0.022 0.499 -5.334 1.259 2.572 0.426 RESID 337 (M): 0.885 0.230 -0.941 -0.279 3.448 0.761 RESID 338 (G): 3.346 ----- 0.801 1.806 ----- 0.457 RESID 339 (M): -1.331 0.067 -3.891 2.010 4.301 0.708 RESID 340 (L): 0.682 0.254 -1.924 0.513 3.821 -0.518 RESID 341 (A): 3.928 0.295 -1.979 0.895 4.272 -0.138 RESID 342 (S): -0.985 0.046 1.588 0.596 3.529 0.142 RESID 343 (Q): 2.736 0.633 -3.996 -1.959 3.661 -0.145 RESID 344 (Q): 0.193 0.255 -1.359 0.171 6.504 0.165 RESID 345 (N): 3.988 -0.081 -4.121 1.371 2.558 0.144 RESID 346 (Q): 1.929 -0.054 -0.079 2.748 2.533 0.606 RESID 347 (S): 2.500 0.203 0.566 3.134 3.463 0.109 RESID 348 (G): -4.117 ----- 1.603 1.602 ----- -0.631 RESID 349 (P): ----- ----- ----- 3.256 3.064 ----- RESID 350 (S): -3.125 0.174 2.414 1.533 3.505 -0.163 RESID 351 (G): 1.687 ----- 0.987 3.430 ----- 0.408 RESID 353 (N): ----- ----- ----- 2.828 2.599 ----- RESID 354 (Q): -0.187 0.161 1.058 2.877 5.119 -0.129 RESID 355 (N): 2.576 -0.088 1.110 2.661 1.805 -0.316 RESID 356 (Q): 0.125 0.603 0.512 2.518 5.605 -0.451 RESID 357 (G): 1.858 ----- 3.131 3.543 ----- 0.242 RESID 358 (N): -4.008 -0.315 -1.311 3.550 1.644 -0.430 RESID 359 (M): -2.826 0.051 -0.354 2.105 2.312 -0.482 DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 41 Average Difference: -0.599 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 42 Average Difference: -0.111 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.085 ppm Count: 41 Average Difference: 0.413 +/- 2.069 ppm DATA CS_STAT_INFO CA RMS: 2.251 ppm Count: 44 Average Difference: -1.888 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 3.478 ppm Count: 40 Average Difference: -3.167 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 41 Average Difference: -0.008 +/- 0.441 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 38.977 3.329 RESID 314 (G): N 110.134 110.134 114.005 -3.871 RESID 314 (G): C 176.383 176.383 172.751 3.632 RESID 314 (G): CA 48.363 48.363 45.260 3.103 RESID 314 (G): H 8.326 8.326 7.954 0.372 RESID 315 (A): N 123.607 123.607 124.745 -1.138 RESID 315 (A): HA 4.230 4.230 4.251 -0.021 RESID 315 (A): C 173.890 173.890 176.955 -3.065 RESID 315 (A): CA 55.926 55.926 52.070 3.856 RESID 315 (A): CB 22.105 22.105 19.030 3.075 RESID 315 (A): H 8.024 8.024 8.063 -0.039 RESID 316 (F): N 117.840 117.840 120.331 -2.491 RESID 316 (F): HA 4.434 4.434 4.581 -0.147 RESID 316 (F): C 179.382 179.382 175.770 3.612 RESID 316 (F): CA 60.501 60.501 55.735 4.766 RESID 316 (F): CB 42.044 42.044 38.780 3.264 RESID 316 (F): H 8.280 8.280 7.987 0.293 RESID 317 (S): N 116.780 116.780 118.489 -1.709 RESID 317 (S): HA 4.431 4.431 4.342 0.089 RESID 317 (S): C 175.605 175.605 173.693 1.912 RESID 317 (S): CA 61.071 61.071 58.386 2.685 RESID 317 (S): CB 66.969 66.969 60.760 6.209 RESID 317 (S): H 8.034 8.034 8.090 -0.056 RESID 318 (I): N 121.594 121.594 123.509 -1.915 RESID 318 (I): HA 4.167 4.167 4.031 0.136 RESID 318 (I): C 173.954 173.954 175.905 -1.951 RESID 318 (I): CA 63.922 63.922 61.727 2.195 RESID 318 (I): CB 41.892 41.892 38.185 3.707 RESID 318 (I): H 8.031 8.031 8.070 -0.039 RESID 319 (N): N 123.586 123.586 128.642 -5.056 RESID 319 (N): HA 4.735 4.735 5.066 -0.331 RESID 319 (N): C 173.855 173.855 173.521 0.334 RESID 319 (N): CA 53.972 53.972 50.944 3.028 RESID 319 (N): CB 35.449 35.449 38.743 -3.294 RESID 319 (N): H 8.408 8.408 8.642 -0.234 RESID 320 (P): CA 67.571 67.571 62.518 5.053 RESID 320 (P): CB 35.082 35.082 32.510 2.572 RESID 321 (A): N 121.383 121.383 127.095 -5.712 RESID 321 (A): HA 4.239 4.239 4.016 0.223 RESID 321 (A): C 177.896 177.896 179.591 -1.695 RESID 321 (A): CA 56.833 56.833 54.961 1.872 RESID 321 (A): CB 21.585 21.585 18.630 2.955 RESID 321 (A): H 8.148 8.148 8.736 -0.588 RESID 322 (M): N 118.252 118.252 117.937 0.315 RESID 322 (M): HA 4.350 4.350 4.002 0.348 RESID 322 (M): C 179.410 179.410 178.456 0.954 RESID 322 (M): CA 59.311 59.311 58.710 0.601 RESID 322 (M): CB 35.574 35.574 31.955 3.619 RESID 322 (M): H 7.983 7.983 8.295 -0.312 RESID 323 (M): N 120.345 120.345 116.858 3.487 RESID 323 (M): HA 4.295 4.295 4.212 0.083 RESID 323 (M): C 177.516 177.516 177.597 -0.081 RESID 323 (M): CA 59.775 59.775 58.725 1.050 RESID 323 (M): CB 35.531 35.531 31.950 3.581 RESID 323 (M): H 7.994 7.994 8.087 -0.093 RESID 324 (A): N 123.529 123.529 122.301 1.228 RESID 324 (A): HA 4.316 4.316 4.173 0.143 RESID 324 (A): C 177.132 177.132 179.306 -2.174 RESID 324 (A): CB 21.498 21.498 18.094 3.404 RESID 324 (A): H 8.173 8.173 7.780 0.393 RESID 325 (A): CA 56.587 56.587 54.755 1.832 RESID 325 (A): CB 21.637 21.637 18.353 3.284 RESID 326 (A): N 122.142 122.142 121.140 1.002 RESID 326 (A): HA 4.210 4.210 4.013 0.197 RESID 326 (A): C 179.151 179.151 179.428 -0.277 RESID 326 (A): CA 55.630 55.630 54.728 0.902 RESID 326 (A): CB 21.996 21.996 18.111 3.885 RESID 326 (A): H 8.063 8.063 8.137 -0.074 RESID 327 (Q): N 118.353 118.353 119.609 -1.256 RESID 327 (Q): HA 4.623 4.623 3.872 0.751 RESID 327 (Q): C 179.050 179.050 178.277 0.773 RESID 327 (Q): CA 60.382 60.382 58.819 1.563 RESID 327 (Q): CB 31.995 31.995 28.638 3.357 RESID 327 (Q): H 8.078 8.078 7.948 0.130 RESID 328 (A): N 123.056 123.056 120.322 2.734 RESID 328 (A): HA 4.195 4.195 4.079 0.116 RESID 328 (A): C 174.726 174.726 179.303 -4.577 RESID 328 (A): CA 56.706 56.706 54.913 1.793 RESID 328 (A): CB 21.624 21.624 18.332 3.292 RESID 328 (A): H 8.063 8.063 7.961 0.102 RESID 329 (A): N 121.249 121.249 120.608 0.641 RESID 329 (A): HA 4.203 4.203 4.336 -0.133 RESID 329 (A): C 178.806 178.806 179.642 -0.836 RESID 329 (A): CA 56.201 56.201 53.967 2.234 RESID 329 (A): CB 21.743 21.743 18.828 2.915 RESID 329 (A): H 7.939 7.939 7.336 0.603 RESID 330 (L): N 119.911 119.911 121.120 -1.209 RESID 330 (L): HA 4.212 4.212 4.116 0.096 RESID 330 (L): C 178.736 178.736 177.945 0.791 RESID 330 (L): CA 58.842 58.842 56.253 2.589 RESID 330 (L): CB 45.027 45.027 41.685 3.341 RESID 330 (L): H 7.848 7.848 8.707 -0.859 RESID 331 (Q): N 120.204 120.204 119.454 0.750 RESID 331 (Q): HA 4.077 4.077 4.025 0.052 RESID 331 (Q): C 178.081 178.081 178.050 0.031 RESID 331 (Q): CA 59.601 59.601 58.990 0.611 RESID 331 (Q): CB 31.851 31.851 27.306 4.545 RESID 331 (Q): H 8.297 8.297 7.952 0.345 RESID 332 (S): N 115.543 115.543 115.334 0.209 RESID 332 (S): HA 4.388 4.388 4.216 0.172 RESID 332 (S): C 176.714 176.714 176.149 0.565 RESID 332 (S): CA 62.068 62.068 61.363 0.705 RESID 332 (S): CB 66.629 66.629 62.900 3.729 RESID 332 (S): H 8.127 8.127 7.775 0.352 RESID 333 (S): N 117.331 117.331 116.656 0.675 RESID 333 (S): HA 4.413 4.413 4.526 -0.113 RESID 333 (S): C 175.040 175.040 176.098 -1.058 RESID 333 (S): CA 61.761 61.761 59.982 1.779 RESID 333 (S): CB 66.649 66.649 63.776 2.873 RESID 333 (S): H 8.148 8.148 8.150 -0.002 RESID 334 (W): N 121.505 121.505 121.983 -0.478 RESID 334 (W): HA 4.301 4.301 4.772 -0.471 RESID 334 (W): C 174.959 174.959 177.349 -2.390 RESID 334 (W): CA 60.288 60.288 59.390 0.898 RESID 334 (W): CB 32.380 32.380 30.765 1.615 RESID 334 (W): H 8.205 8.205 8.618 -0.413 RESID 335 (G): N 109.369 109.369 107.624 1.745 RESID 335 (G): C 177.281 177.281 175.580 1.701 RESID 335 (G): CA 48.541 48.541 46.902 1.639 RESID 335 (G): H 8.196 8.196 7.599 0.597 RESID 336 (M): N 120.906 120.906 121.774 -0.868 RESID 336 (M): HA 4.674 4.674 4.113 0.561 RESID 336 (M): C 171.832 171.832 177.673 -5.841 RESID 336 (M): CA 58.900 58.900 58.551 0.349 RESID 336 (M): CB 35.067 35.067 32.574 2.493 RESID 336 (M): H 8.069 8.069 8.598 -0.529 RESID 337 (M): N 119.830 119.830 118.610 1.220 RESID 337 (M): HA 4.217 4.217 4.050 0.167 RESID 337 (M): C 176.749 176.749 178.097 -1.348 RESID 337 (M): CA 59.109 59.109 58.987 0.122 RESID 337 (M): CB 35.303 35.303 32.050 3.253 RESID 337 (M): H 8.274 8.274 7.541 0.733 RESID 338 (G): N 109.116 109.116 106.596 2.520 RESID 338 (G): C 177.070 177.070 175.724 1.346 RESID 338 (G): CA 48.621 48.621 46.409 2.212 RESID 338 (G): H 8.280 8.280 7.542 0.738 RESID 339 (M): N 119.722 119.722 121.962 -2.240 RESID 339 (M): HA 4.366 4.366 4.041 0.325 RESID 339 (M): C 174.482 174.482 178.257 -3.775 RESID 339 (M): CA 58.779 58.779 59.588 -0.809 RESID 339 (M): CB 35.789 35.789 32.602 3.188 RESID 339 (M): H 8.061 8.061 8.367 -0.306 RESID 340 (L): N 122.376 122.376 119.362 3.014 RESID 340 (L): HA 4.280 4.280 4.102 0.178 RESID 340 (L): C 176.639 176.639 177.615 -0.976 RESID 340 (L): CA 58.514 58.514 57.404 1.110 RESID 340 (L): CB 45.192 45.192 41.568 3.624 RESID 340 (L): H 8.177 8.177 8.465 -0.288 RESID 341 (A): N 124.247 124.247 121.094 3.153 RESID 341 (A): HA 4.253 4.253 4.033 0.220 RESID 341 (A): C 177.647 177.647 179.855 -2.208 RESID 341 (A): CA 56.100 56.100 55.186 0.914 RESID 341 (A): CB 21.986 21.986 18.084 3.901 RESID 341 (A): H 8.229 8.229 7.574 0.655 RESID 342 (S): N 113.900 113.900 113.760 0.140 RESID 342 (S): HA 4.360 4.360 4.188 0.172 RESID 342 (S): C 178.248 178.248 176.521 1.727 RESID 342 (S): CA 61.773 61.773 61.132 0.641 RESID 342 (S): CB 66.710 66.710 63.236 3.474 RESID 342 (S): H 8.111 8.111 8.371 -0.260 RESID 343 (Q): N 122.499 122.499 118.026 4.473 RESID 343 (Q): HA 4.606 4.606 4.283 0.323 RESID 343 (Q): C 174.802 174.802 175.182 -0.380 RESID 343 (Q): CA 56.627 56.627 56.050 0.577 RESID 343 (Q): CB 32.227 32.227 29.127 3.100 RESID 343 (Q): H 8.068 8.068 7.685 0.383 RESID 344 (Q): N 120.422 120.422 115.226 5.196 RESID 344 (Q): HA 4.284 4.284 4.077 0.207 RESID 344 (Q): C 176.182 176.182 175.927 0.255 RESID 344 (Q): CA 58.819 58.819 56.179 2.640 RESID 344 (Q): CB 35.260 35.260 25.539 9.721 RESID 344 (Q): H 8.242 8.242 7.407 0.835 RESID 345 (N): N 119.880 119.880 118.656 1.224 RESID 345 (N): HA 4.641 4.641 4.431 0.210 RESID 345 (N): C 173.214 173.214 176.997 -3.783 RESID 345 (N): CA 56.133 56.133 55.228 0.905 RESID 345 (N): CB 41.774 41.774 38.626 3.148 RESID 345 (N): H 8.340 8.340 8.031 0.309 RESID 346 (Q): N 120.650 120.650 117.486 3.164 RESID 346 (Q): HA 4.284 4.284 4.065 0.219 RESID 346 (Q): C 175.249 175.249 175.729 -0.480 RESID 346 (Q): CA 59.103 59.103 57.539 1.564 RESID 346 (Q): CB 32.401 32.401 28.368 4.033 RESID 346 (Q): H 8.352 8.352 8.490 -0.138 RESID 347 (S): N 116.805 116.805 112.464 4.341 RESID 347 (S): HA 4.482 4.482 4.138 0.344 RESID 347 (S): C 175.982 175.982 175.237 0.745 RESID 347 (S): CA 61.422 61.422 59.520 1.902 RESID 347 (S): CB 66.988 66.988 62.302 4.686 RESID 347 (S): H 8.352 8.352 7.811 0.541 RESID 348 (G): N 110.614 110.614 108.787 1.827 RESID 348 (G): C 174.517 174.517 173.578 0.939 RESID 348 (G): CA 47.586 47.586 45.977 1.609 RESID 348 (G): H 8.208 8.208 8.438 -0.230 RESID 349 (P): CA 66.296 66.296 62.106 4.190 RESID 349 (P): CB 35.169 35.169 30.445 4.724 RESID 350 (S): N 116.010 116.010 117.178 -1.168 RESID 350 (S): HA 4.419 4.419 4.599 -0.180 RESID 350 (S): C 177.459 177.459 174.832 2.627 RESID 350 (S): CA 61.444 61.444 59.552 1.892 RESID 350 (S): CB 66.886 66.886 63.757 3.129 RESID 350 (S): H 8.473 8.473 7.891 0.582 RESID 351 (G): N 110.385 110.385 107.287 3.098 RESID 351 (G): C 175.162 175.162 173.882 1.280 RESID 351 (G): CA 48.268 48.268 44.951 3.317 RESID 351 (G): H 8.336 8.336 8.189 0.147 RESID 353 (N): CA 56.343 56.343 53.731 2.612 RESID 353 (N): CB 41.666 41.666 38.378 3.288 RESID 354 (Q): N 120.251 120.251 119.607 0.644 RESID 354 (Q): HA 4.290 4.290 4.501 -0.211 RESID 354 (Q): C 175.284 175.284 175.483 -0.199 RESID 354 (Q): CA 59.104 59.104 55.484 3.620 RESID 354 (Q): CB 32.391 32.391 27.717 4.674 RESID 354 (Q): H 8.371 8.371 8.525 -0.154 RESID 355 (N): N 119.325 119.325 120.760 -1.435 RESID 355 (N): HA 4.671 4.671 4.555 0.116 RESID 355 (N): C 175.877 175.877 174.743 1.134 RESID 355 (N): CA 56.462 56.462 53.537 2.925 RESID 355 (N): CB 41.778 41.778 38.823 2.955 RESID 355 (N): H 8.436 8.436 8.179 0.257 RESID 356 (Q): N 119.200 119.200 116.483 2.717 RESID 356 (Q): HA 4.678 4.678 4.082 0.596 RESID 356 (Q): C 175.172 175.172 175.720 -0.548 RESID 356 (Q): CA 59.180 59.180 56.097 3.083 RESID 356 (Q): CB 32.285 32.285 27.291 4.994 RESID 356 (Q): H 8.450 8.450 8.164 0.286 RESID 357 (G): N 109.428 109.428 109.440 -0.012 RESID 357 (G): C 176.461 176.461 174.502 1.959 RESID 357 (G): CA 48.300 48.300 45.005 3.295 RESID 357 (G): H 8.414 8.414 8.659 -0.245 RESID 358 (N): N 118.464 118.464 120.676 -2.212 RESID 358 (N): HA 4.698 4.698 4.313 0.385 RESID 358 (N): C 173.888 173.888 175.190 -1.302 RESID 358 (N): CA 56.157 56.157 54.379 1.778 RESID 358 (N): CB 41.813 41.813 37.764 4.049 RESID 358 (N): H 8.286 8.286 8.856 -0.570 RESID 359 (M): N 120.935 120.935 111.246 9.689 RESID 359 (M): HA 4.443 4.443 3.971 0.472 RESID 359 (M): C 175.249 175.249 175.659 -0.410 RESID 359 (M): CA 58.608 58.608 56.616 1.992 RESID 359 (M): CB 35.633 35.633 30.136 5.497 RESID 359 (M): H 8.335 8.335 8.012 0.323 N HA C CA CB H RESID 314 (G): -3.871 ----- 3.632 3.103 ----- 0.372 RESID 315 (A): -1.138 -0.021 -3.065 3.856 3.075 -0.039 RESID 316 (F): -2.491 -0.147 3.612 4.766 3.264 0.293 RESID 317 (S): -1.709 0.089 1.912 2.685 6.209 -0.056 RESID 318 (I): -1.915 0.136 -1.951 2.195 3.707 -0.039 RESID 319 (N): -5.056 -0.331 0.334 3.028 -3.294 -0.234 RESID 320 (P): ----- ----- ----- 5.053 2.572 ----- RESID 321 (A): -5.712 0.223 -1.695 1.872 2.955 -0.588 RESID 322 (M): 0.315 0.348 0.954 0.601 3.619 -0.312 RESID 323 (M): 3.487 0.083 -0.081 1.050 3.581 -0.093 RESID 324 (A): 1.228 0.143 -2.174 ----- 3.404 0.393 RESID 325 (A): ----- ----- ----- 1.832 3.284 ----- RESID 326 (A): 1.002 0.197 -0.277 0.902 3.885 -0.074 RESID 327 (Q): -1.256 0.751 0.773 1.563 3.357 0.130 RESID 328 (A): 2.734 0.116 -4.577 1.793 3.292 0.102 RESID 329 (A): 0.641 -0.133 -0.836 2.234 2.915 0.603 RESID 330 (L): -1.209 0.096 0.791 2.589 3.341 -0.859 RESID 331 (Q): 0.750 0.052 0.031 0.611 4.545 0.345 RESID 332 (S): 0.209 0.172 0.565 0.705 3.729 0.352 RESID 333 (S): 0.675 -0.113 -1.058 1.779 2.873 -0.002 RESID 334 (W): -0.478 -0.471 -2.390 0.898 1.615 -0.413 RESID 335 (G): 1.745 ----- 1.701 1.639 ----- 0.597 RESID 336 (M): -0.868 0.561 -5.841 0.349 2.493 -0.529 RESID 337 (M): 1.220 0.167 -1.348 0.122 3.253 0.733 RESID 338 (G): 2.520 ----- 1.346 2.212 ----- 0.738 RESID 339 (M): -2.240 0.325 -3.775 -0.809 3.188 -0.306 RESID 340 (L): 3.014 0.178 -0.976 1.110 3.624 -0.288 RESID 341 (A): 3.153 0.220 -2.208 0.914 3.901 0.655 RESID 342 (S): 0.140 0.172 1.727 0.641 3.474 -0.260 RESID 343 (Q): 4.473 0.323 -0.380 0.577 3.100 0.383 RESID 344 (Q): 5.196 0.207 0.255 2.640 9.721 0.835 RESID 345 (N): 1.224 0.210 -3.783 0.905 3.148 0.309 RESID 346 (Q): 3.164 0.219 -0.480 1.564 4.033 -0.138 RESID 347 (S): 4.341 0.344 0.745 1.902 4.686 0.541 RESID 348 (G): 1.827 ----- 0.939 1.609 ----- -0.230 RESID 349 (P): ----- ----- ----- 4.190 4.724 ----- RESID 350 (S): -1.168 -0.180 2.627 1.892 3.129 0.582 RESID 351 (G): 3.098 ----- 1.280 3.317 ----- 0.147 RESID 353 (N): ----- ----- ----- 2.612 3.288 ----- RESID 354 (Q): 0.644 -0.211 -0.199 3.620 4.674 -0.154 RESID 355 (N): -1.435 0.116 1.134 2.925 2.955 0.257 RESID 356 (Q): 2.717 0.596 -0.548 3.083 4.994 0.286 RESID 357 (G): -0.012 ----- 1.959 3.295 ----- -0.245 RESID 358 (N): -2.212 0.385 -1.302 1.778 4.049 -0.570 RESID 359 (M): 9.689 0.472 -0.410 1.992 5.497 0.323 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 41 Average Difference: -0.645 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 42 Average Difference: -0.146 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.081 ppm Count: 41 Average Difference: 0.318 +/- 2.082 ppm DATA CS_STAT_INFO CA RMS: 2.340 ppm Count: 44 Average Difference: -1.982 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 3.953 ppm Count: 40 Average Difference: -3.580 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 41 Average Difference: -0.087 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 39.518 2.788 RESID 314 (G): N 110.134 110.134 113.152 -3.018 RESID 314 (G): C 176.383 176.383 171.734 4.649 RESID 314 (G): CA 48.363 48.363 44.838 3.525 RESID 314 (G): H 8.326 8.326 7.100 1.226 RESID 315 (A): N 123.607 123.607 123.177 0.430 RESID 315 (A): HA 4.230 4.230 4.306 -0.076 RESID 315 (A): C 173.890 173.890 176.751 -2.861 RESID 315 (A): CA 55.926 55.926 51.787 4.139 RESID 315 (A): CB 22.105 22.105 17.703 4.402 RESID 315 (A): H 8.024 8.024 7.897 0.127 RESID 316 (F): N 117.840 117.840 122.641 -4.801 RESID 316 (F): HA 4.434 4.434 4.154 0.280 RESID 316 (F): C 179.382 179.382 177.242 2.140 RESID 316 (F): CA 60.501 60.501 60.002 0.499 RESID 316 (F): CB 42.044 42.044 39.083 2.961 RESID 316 (F): H 8.280 8.280 8.148 0.132 RESID 317 (S): N 116.780 116.780 115.129 1.651 RESID 317 (S): HA 4.431 4.431 4.579 -0.148 RESID 317 (S): C 175.605 175.605 174.503 1.102 RESID 317 (S): CA 61.071 61.071 58.349 2.722 RESID 317 (S): CB 66.969 66.969 64.379 2.590 RESID 317 (S): H 8.034 8.034 8.182 -0.148 RESID 318 (I): N 121.594 121.594 122.543 -0.949 RESID 318 (I): HA 4.167 4.167 4.251 -0.084 RESID 318 (I): C 173.954 173.954 174.961 -1.007 RESID 318 (I): CA 63.922 63.922 60.852 3.070 RESID 318 (I): CB 41.892 41.892 39.571 2.321 RESID 318 (I): H 8.031 8.031 7.779 0.252 RESID 319 (N): N 123.586 123.586 123.740 -0.154 RESID 319 (N): HA 4.735 4.735 5.006 -0.271 RESID 319 (N): C 173.855 173.855 174.535 -0.680 RESID 319 (N): CA 53.972 53.972 51.473 2.499 RESID 319 (N): CB 35.449 35.449 39.364 -3.915 RESID 319 (N): H 8.408 8.408 8.607 -0.199 RESID 320 (P): CA 67.571 67.571 62.297 5.274 RESID 320 (P): CB 35.082 35.082 30.309 4.773 RESID 321 (A): N 121.383 121.383 124.584 -3.201 RESID 321 (A): HA 4.239 4.239 4.044 0.195 RESID 321 (A): C 177.896 177.896 179.103 -1.207 RESID 321 (A): CA 56.833 56.833 55.161 1.672 RESID 321 (A): CB 21.585 21.585 18.608 2.978 RESID 321 (A): H 8.148 8.148 8.067 0.081 RESID 322 (M): N 118.252 118.252 115.024 3.228 RESID 322 (M): HA 4.350 4.350 4.261 0.089 RESID 322 (M): C 179.410 179.410 178.112 1.298 RESID 322 (M): CA 59.311 59.311 58.483 0.829 RESID 322 (M): CB 35.574 35.574 32.290 3.284 RESID 322 (M): H 7.983 7.983 8.173 -0.190 RESID 323 (M): N 120.345 120.345 119.307 1.038 RESID 323 (M): HA 4.295 4.295 4.247 0.048 RESID 323 (M): C 177.516 177.516 178.476 -0.960 RESID 323 (M): CA 59.775 59.775 56.646 3.129 RESID 323 (M): CB 35.531 35.531 30.674 4.857 RESID 323 (M): H 7.994 7.994 7.744 0.250 RESID 324 (A): N 123.529 123.529 121.849 1.680 RESID 324 (A): HA 4.316 4.316 4.069 0.247 RESID 324 (A): C 177.132 177.132 179.260 -2.128 RESID 324 (A): CB 21.498 21.498 17.983 3.515 RESID 324 (A): H 8.173 8.173 8.542 -0.369 RESID 325 (A): CA 56.587 56.587 54.717 1.870 RESID 325 (A): CB 21.637 21.637 18.226 3.411 RESID 326 (A): N 122.142 122.142 121.290 0.852 RESID 326 (A): HA 4.210 4.210 3.976 0.234 RESID 326 (A): C 179.151 179.151 179.869 -0.718 RESID 326 (A): CA 55.630 55.630 55.045 0.585 RESID 326 (A): CB 21.996 21.996 18.093 3.903 RESID 326 (A): H 8.063 8.063 7.983 0.080 RESID 327 (Q): N 118.353 118.353 118.460 -0.107 RESID 327 (Q): HA 4.623 4.623 3.967 0.656 RESID 327 (Q): C 179.050 179.050 178.790 0.260 RESID 327 (Q): CA 60.382 60.382 58.495 1.887 RESID 327 (Q): CB 31.995 31.995 28.243 3.752 RESID 327 (Q): H 8.078 8.078 8.119 -0.041 RESID 328 (A): N 123.056 123.056 120.482 2.574 RESID 328 (A): HA 4.195 4.195 4.104 0.091 RESID 328 (A): C 174.726 174.726 178.482 -3.756 RESID 328 (A): CA 56.706 56.706 54.528 2.178 RESID 328 (A): CB 21.624 21.624 18.519 3.105 RESID 328 (A): H 8.063 8.063 8.157 -0.094 RESID 329 (A): N 121.249 121.249 119.646 1.603 RESID 329 (A): HA 4.203 4.203 4.353 -0.150 RESID 329 (A): C 178.806 178.806 179.831 -1.025 RESID 329 (A): CA 56.201 56.201 54.012 2.189 RESID 329 (A): CB 21.743 21.743 19.121 2.622 RESID 329 (A): H 7.939 7.939 7.573 0.366 RESID 330 (L): N 119.911 119.911 121.097 -1.186 RESID 330 (L): HA 4.212 4.212 4.218 -0.006 RESID 330 (L): C 178.736 178.736 177.926 0.810 RESID 330 (L): CA 58.842 58.842 55.861 2.981 RESID 330 (L): CB 45.027 45.027 41.674 3.353 RESID 330 (L): H 7.848 7.848 8.843 -0.995 RESID 331 (Q): N 120.204 120.204 119.522 0.682 RESID 331 (Q): HA 4.077 4.077 3.998 0.079 RESID 331 (Q): C 178.081 178.081 177.973 0.108 RESID 331 (Q): CA 59.601 59.601 59.379 0.222 RESID 331 (Q): CB 31.851 31.851 28.346 3.505 RESID 331 (Q): H 8.297 8.297 7.950 0.347 RESID 332 (S): N 115.543 115.543 114.256 1.287 RESID 332 (S): HA 4.388 4.388 4.159 0.229 RESID 332 (S): C 176.714 176.714 176.535 0.179 RESID 332 (S): CA 62.068 62.068 61.057 1.011 RESID 332 (S): CB 66.629 66.629 62.682 3.947 RESID 332 (S): H 8.127 8.127 7.744 0.383 RESID 333 (S): N 117.331 117.331 117.283 0.048 RESID 333 (S): HA 4.413 4.413 4.464 -0.051 RESID 333 (S): C 175.040 175.040 176.095 -1.055 RESID 333 (S): CA 61.761 61.761 60.130 1.631 RESID 333 (S): CB 66.649 66.649 63.747 2.902 RESID 333 (S): H 8.148 8.148 7.902 0.246 RESID 334 (W): N 121.505 121.505 122.080 -0.575 RESID 334 (W): HA 4.301 4.301 4.811 -0.510 RESID 334 (W): C 174.959 174.959 177.495 -2.536 RESID 334 (W): CA 60.288 60.288 58.048 2.240 RESID 334 (W): CB 32.380 32.380 30.842 1.538 RESID 334 (W): H 8.205 8.205 8.950 -0.745 RESID 335 (G): N 109.369 109.369 108.139 1.230 RESID 335 (G): C 177.281 177.281 175.222 2.059 RESID 335 (G): CA 48.541 48.541 47.076 1.465 RESID 335 (G): H 8.196 8.196 8.023 0.173 RESID 336 (M): N 120.906 120.906 121.192 -0.286 RESID 336 (M): HA 4.674 4.674 4.047 0.627 RESID 336 (M): C 171.832 171.832 177.562 -5.730 RESID 336 (M): CA 58.900 58.900 58.546 0.354 RESID 336 (M): CB 35.067 35.067 32.535 2.532 RESID 336 (M): H 8.069 8.069 7.618 0.451 RESID 337 (M): N 119.830 119.830 117.578 2.252 RESID 337 (M): HA 4.217 4.217 4.047 0.170 RESID 337 (M): C 176.749 176.749 178.619 -1.870 RESID 337 (M): CA 59.109 59.109 57.556 1.553 RESID 337 (M): CB 35.303 35.303 30.876 4.427 RESID 337 (M): H 8.274 8.274 7.565 0.709 RESID 338 (G): N 109.116 109.116 106.527 2.589 RESID 338 (G): C 177.070 177.070 176.550 0.520 RESID 338 (G): CA 48.621 48.621 46.515 2.106 RESID 338 (G): H 8.280 8.280 7.415 0.865 RESID 339 (M): N 119.722 119.722 122.754 -3.032 RESID 339 (M): HA 4.366 4.366 4.134 0.232 RESID 339 (M): C 174.482 174.482 178.721 -4.239 RESID 339 (M): CA 58.779 58.779 59.029 -0.249 RESID 339 (M): CB 35.789 35.789 32.588 3.201 RESID 339 (M): H 8.061 8.061 7.862 0.199 RESID 340 (L): N 122.376 122.376 120.371 2.005 RESID 340 (L): HA 4.280 4.280 3.968 0.312 RESID 340 (L): C 176.639 176.639 177.927 -1.288 RESID 340 (L): CA 58.514 58.514 58.045 0.469 RESID 340 (L): CB 45.192 45.192 41.537 3.655 RESID 340 (L): H 8.177 8.177 8.533 -0.356 RESID 341 (A): N 124.247 124.247 119.904 4.343 RESID 341 (A): HA 4.253 4.253 4.044 0.209 RESID 341 (A): C 177.647 177.647 179.858 -2.211 RESID 341 (A): CA 56.100 56.100 55.261 0.839 RESID 341 (A): CB 21.986 21.986 18.430 3.556 RESID 341 (A): H 8.229 8.229 7.804 0.425 RESID 342 (S): N 113.900 113.900 113.638 0.262 RESID 342 (S): HA 4.360 4.360 4.193 0.167 RESID 342 (S): C 178.248 178.248 176.508 1.740 RESID 342 (S): CA 61.773 61.773 61.006 0.767 RESID 342 (S): CB 66.710 66.710 63.177 3.533 RESID 342 (S): H 8.111 8.111 8.250 -0.139 RESID 343 (Q): N 122.499 122.499 119.219 3.280 RESID 343 (Q): HA 4.606 4.606 4.300 0.306 RESID 343 (Q): C 174.802 174.802 175.009 -0.207 RESID 343 (Q): CA 56.627 56.627 55.955 0.672 RESID 343 (Q): CB 32.227 32.227 28.772 3.455 RESID 343 (Q): H 8.068 8.068 7.720 0.348 RESID 344 (Q): N 120.422 120.422 114.926 5.496 RESID 344 (Q): HA 4.284 4.284 4.026 0.258 RESID 344 (Q): C 176.182 176.182 176.141 0.041 RESID 344 (Q): CA 58.819 58.819 56.146 2.673 RESID 344 (Q): CB 35.260 35.260 25.940 9.320 RESID 344 (Q): H 8.242 8.242 7.520 0.722 RESID 345 (N): N 119.880 119.880 118.744 1.136 RESID 345 (N): HA 4.641 4.641 4.406 0.235 RESID 345 (N): C 173.214 173.214 177.086 -3.872 RESID 345 (N): CA 56.133 56.133 55.810 0.323 RESID 345 (N): CB 41.774 41.774 38.632 3.142 RESID 345 (N): H 8.340 8.340 8.139 0.201 RESID 346 (Q): N 120.650 120.650 118.837 1.813 RESID 346 (Q): HA 4.284 4.284 4.194 0.090 RESID 346 (Q): C 175.249 175.249 176.961 -1.712 RESID 346 (Q): CA 59.103 59.103 57.972 1.131 RESID 346 (Q): CB 32.401 32.401 28.108 4.293 RESID 346 (Q): H 8.352 8.352 8.731 -0.379 RESID 347 (S): N 116.805 116.805 114.349 2.456 RESID 347 (S): HA 4.482 4.482 4.607 -0.125 RESID 347 (S): C 175.982 175.982 175.763 0.219 RESID 347 (S): CA 61.422 61.422 57.865 3.557 RESID 347 (S): CB 66.988 66.988 63.432 3.556 RESID 347 (S): H 8.352 8.352 7.657 0.695 RESID 348 (G): N 110.614 110.614 111.590 -0.976 RESID 348 (G): C 174.517 174.517 173.839 0.678 RESID 348 (G): CA 47.586 47.586 47.641 -0.055 RESID 348 (G): H 8.208 8.208 8.025 0.183 RESID 349 (P): CA 66.296 66.296 63.242 3.054 RESID 349 (P): CB 35.169 35.169 30.872 4.297 RESID 350 (S): N 116.010 116.010 114.816 1.194 RESID 350 (S): HA 4.419 4.419 4.373 0.046 RESID 350 (S): C 177.459 177.459 174.888 2.571 RESID 350 (S): CA 61.444 61.444 58.940 2.504 RESID 350 (S): CB 66.886 66.886 64.190 2.696 RESID 350 (S): H 8.473 8.473 7.825 0.648 RESID 351 (G): N 110.385 110.385 108.609 1.776 RESID 351 (G): C 175.162 175.162 171.999 3.163 RESID 351 (G): CA 48.268 48.268 45.001 3.267 RESID 351 (G): H 8.336 8.336 7.367 0.969 RESID 353 (N): CA 56.343 56.343 53.625 2.718 RESID 353 (N): CB 41.666 41.666 39.123 2.542 RESID 354 (Q): N 120.251 120.251 121.774 -1.523 RESID 354 (Q): HA 4.290 4.290 4.311 -0.021 RESID 354 (Q): C 175.284 175.284 175.080 0.204 RESID 354 (Q): CA 59.104 59.104 55.331 3.773 RESID 354 (Q): CB 32.391 32.391 27.349 5.042 RESID 354 (Q): H 8.371 8.371 8.531 -0.160 RESID 355 (N): N 119.325 119.325 118.464 0.861 RESID 355 (N): HA 4.671 4.671 4.633 0.038 RESID 355 (N): C 175.877 175.877 173.592 2.285 RESID 355 (N): CA 56.462 56.462 54.002 2.460 RESID 355 (N): CB 41.778 41.778 39.114 2.664 RESID 355 (N): H 8.436 8.436 7.307 1.129 RESID 356 (Q): N 119.200 119.200 120.640 -1.440 RESID 356 (Q): HA 4.678 4.678 4.050 0.628 RESID 356 (Q): C 175.172 175.172 174.609 0.563 RESID 356 (Q): CA 59.180 59.180 56.725 2.455 RESID 356 (Q): CB 32.285 32.285 27.752 4.533 RESID 356 (Q): H 8.450 8.450 8.763 -0.313 RESID 357 (G): N 109.428 109.428 106.490 2.938 RESID 357 (G): C 176.461 176.461 172.313 4.148 RESID 357 (G): CA 48.300 48.300 45.476 2.824 RESID 357 (G): H 8.414 8.414 8.596 -0.182 RESID 358 (N): N 118.464 118.464 117.451 1.013 RESID 358 (N): HA 4.698 4.698 4.910 -0.212 RESID 358 (N): C 173.888 173.888 174.781 -0.893 RESID 358 (N): CA 56.157 56.157 52.569 3.588 RESID 358 (N): CB 41.813 41.813 40.391 1.422 RESID 358 (N): H 8.286 8.286 7.801 0.485 RESID 359 (M): N 120.935 120.935 118.545 2.390 RESID 359 (M): HA 4.443 4.443 4.853 -0.410 RESID 359 (M): C 175.249 175.249 176.133 -0.884 RESID 359 (M): CA 58.608 58.608 55.632 2.977 RESID 359 (M): CB 35.633 35.633 31.148 4.485 RESID 359 (M): H 8.335 8.335 8.605 -0.270 N HA C CA CB H RESID 314 (G): -3.018 ----- 4.649 3.525 ----- 1.226 RESID 315 (A): 0.430 -0.076 -2.861 4.139 4.402 0.127 RESID 316 (F): -4.801 0.280 2.140 0.499 2.961 0.132 RESID 317 (S): 1.651 -0.148 1.102 2.722 2.590 -0.148 RESID 318 (I): -0.949 -0.084 -1.007 3.070 2.321 0.252 RESID 319 (N): -0.154 -0.271 -0.680 2.499 -3.915 -0.199 RESID 320 (P): ----- ----- ----- 5.274 4.773 ----- RESID 321 (A): -3.201 0.195 -1.207 1.672 2.978 0.081 RESID 322 (M): 3.228 0.089 1.298 0.829 3.284 -0.190 RESID 323 (M): 1.038 0.048 -0.960 3.129 4.857 0.250 RESID 324 (A): 1.680 0.247 -2.128 ----- 3.515 -0.369 RESID 325 (A): ----- ----- ----- 1.870 3.411 ----- RESID 326 (A): 0.852 0.234 -0.718 0.585 3.903 0.080 RESID 327 (Q): -0.107 0.656 0.260 1.887 3.752 -0.041 RESID 328 (A): 2.574 0.091 -3.756 2.178 3.105 -0.094 RESID 329 (A): 1.603 -0.150 -1.025 2.189 2.622 0.366 RESID 330 (L): -1.186 -0.006 0.810 2.981 3.353 -0.995 RESID 331 (Q): 0.682 0.079 0.108 0.222 3.505 0.347 RESID 332 (S): 1.287 0.229 0.179 1.011 3.947 0.383 RESID 333 (S): 0.048 -0.051 -1.055 1.631 2.902 0.246 RESID 334 (W): -0.575 -0.510 -2.536 2.240 1.538 -0.745 RESID 335 (G): 1.230 ----- 2.059 1.465 ----- 0.173 RESID 336 (M): -0.286 0.627 -5.730 0.354 2.532 0.451 RESID 337 (M): 2.252 0.170 -1.870 1.553 4.427 0.709 RESID 338 (G): 2.589 ----- 0.520 2.106 ----- 0.865 RESID 339 (M): -3.032 0.232 -4.239 -0.249 3.201 0.199 RESID 340 (L): 2.005 0.312 -1.288 0.469 3.655 -0.356 RESID 341 (A): 4.343 0.209 -2.211 0.839 3.556 0.425 RESID 342 (S): 0.262 0.167 1.740 0.767 3.533 -0.139 RESID 343 (Q): 3.280 0.306 -0.207 0.672 3.455 0.348 RESID 344 (Q): 5.496 0.258 0.041 2.673 9.320 0.722 RESID 345 (N): 1.136 0.235 -3.872 0.323 3.142 0.201 RESID 346 (Q): 1.813 0.090 -1.712 1.131 4.293 -0.379 RESID 347 (S): 2.456 -0.125 0.219 3.557 3.556 0.695 RESID 348 (G): -0.976 ----- 0.678 -0.055 ----- 0.183 RESID 349 (P): ----- ----- ----- 3.054 4.297 ----- RESID 350 (S): 1.194 0.046 2.571 2.504 2.696 0.648 RESID 351 (G): 1.776 ----- 3.163 3.267 ----- 0.969 RESID 353 (N): ----- ----- ----- 2.718 2.542 ----- RESID 354 (Q): -1.523 -0.021 0.204 3.773 5.042 -0.160 RESID 355 (N): 0.861 0.038 2.285 2.460 2.664 1.129 RESID 356 (Q): -1.440 0.628 0.563 2.455 4.533 -0.313 RESID 357 (G): 2.938 ----- 4.148 2.824 ----- -0.182 RESID 358 (N): 1.013 -0.212 -0.893 3.588 1.422 0.485 RESID 359 (M): 2.390 -0.410 -0.884 2.977 4.485 -0.270 DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 41 Average Difference: -0.753 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 42 Average Difference: -0.115 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.195 ppm Count: 41 Average Difference: 0.295 +/- 2.202 ppm DATA CS_STAT_INFO CA RMS: 2.386 ppm Count: 44 Average Difference: -2.031 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 3.778 ppm Count: 40 Average Difference: -3.374 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 41 Average Difference: -0.173 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 39.416 2.890 RESID 314 (G): N 110.134 110.134 108.095 2.039 RESID 314 (G): C 176.383 176.383 174.293 2.090 RESID 314 (G): CA 48.363 48.363 45.247 3.116 RESID 314 (G): H 8.326 8.326 7.537 0.789 RESID 315 (A): N 123.607 123.607 127.186 -3.579 RESID 315 (A): HA 4.230 4.230 4.075 0.155 RESID 315 (A): C 173.890 173.890 176.937 -3.047 RESID 315 (A): CA 55.926 55.926 53.676 2.250 RESID 315 (A): CB 22.105 22.105 19.188 2.917 RESID 315 (A): H 8.024 8.024 8.550 -0.526 RESID 316 (F): N 117.840 117.840 115.256 2.584 RESID 316 (F): HA 4.434 4.434 4.584 -0.150 RESID 316 (F): C 179.382 179.382 175.404 3.978 RESID 316 (F): CA 60.501 60.501 57.699 2.802 RESID 316 (F): CB 42.044 42.044 39.484 2.559 RESID 316 (F): H 8.280 8.280 7.733 0.547 RESID 317 (S): N 116.780 116.780 118.064 -1.284 RESID 317 (S): HA 4.431 4.431 4.581 -0.150 RESID 317 (S): C 175.605 175.605 174.963 0.642 RESID 317 (S): CA 61.071 61.071 57.728 3.343 RESID 317 (S): CB 66.969 66.969 63.537 3.432 RESID 317 (S): H 8.034 8.034 8.341 -0.307 RESID 318 (I): N 121.594 121.594 125.197 -3.603 RESID 318 (I): HA 4.167 4.167 3.970 0.197 RESID 318 (I): C 173.954 173.954 175.545 -1.591 RESID 318 (I): CA 63.922 63.922 62.266 1.656 RESID 318 (I): CB 41.892 41.892 38.511 3.381 RESID 318 (I): H 8.031 8.031 8.477 -0.446 RESID 319 (N): N 123.586 123.586 117.164 6.422 RESID 319 (N): HA 4.735 4.735 5.138 -0.403 RESID 319 (N): C 173.855 173.855 173.578 0.277 RESID 319 (N): CA 53.972 53.972 51.251 2.721 RESID 319 (N): CB 35.449 35.449 40.126 -4.677 RESID 319 (N): H 8.408 8.408 8.154 0.254 RESID 320 (P): CA 67.571 67.571 64.999 2.572 RESID 320 (P): CB 35.082 35.082 31.947 3.135 RESID 321 (A): N 121.383 121.383 119.989 1.394 RESID 321 (A): HA 4.239 4.239 4.041 0.198 RESID 321 (A): C 177.896 177.896 179.406 -1.510 RESID 321 (A): CA 56.833 56.833 54.890 1.943 RESID 321 (A): CB 21.585 21.585 18.337 3.248 RESID 321 (A): H 8.148 8.148 8.260 -0.112 RESID 322 (M): N 118.252 118.252 118.838 -0.586 RESID 322 (M): HA 4.350 4.350 4.217 0.133 RESID 322 (M): C 179.410 179.410 178.019 1.391 RESID 322 (M): CA 59.311 59.311 57.992 1.319 RESID 322 (M): CB 35.574 35.574 32.446 3.128 RESID 322 (M): H 7.983 7.983 7.996 -0.013 RESID 323 (M): N 120.345 120.345 119.417 0.928 RESID 323 (M): HA 4.295 4.295 4.114 0.181 RESID 323 (M): C 177.516 177.516 177.588 -0.072 RESID 323 (M): CA 59.775 59.775 57.698 2.077 RESID 323 (M): CB 35.531 35.531 31.894 3.637 RESID 323 (M): H 7.994 7.994 7.797 0.197 RESID 324 (A): N 123.529 123.529 121.498 2.031 RESID 324 (A): HA 4.316 4.316 4.020 0.296 RESID 324 (A): C 177.132 177.132 179.296 -2.164 RESID 324 (A): CB 21.498 21.498 18.101 3.397 RESID 324 (A): H 8.173 8.173 8.125 0.048 RESID 325 (A): CA 56.587 56.587 54.716 1.871 RESID 325 (A): CB 21.637 21.637 18.346 3.291 RESID 326 (A): N 122.142 122.142 120.490 1.652 RESID 326 (A): HA 4.210 4.210 3.922 0.288 RESID 326 (A): C 179.151 179.151 179.404 -0.253 RESID 326 (A): CA 55.630 55.630 54.455 1.175 RESID 326 (A): CB 21.996 21.996 18.295 3.701 RESID 326 (A): H 8.063 8.063 7.690 0.373 RESID 327 (Q): N 118.353 118.353 118.477 -0.124 RESID 327 (Q): HA 4.623 4.623 3.944 0.679 RESID 327 (Q): C 179.050 179.050 178.531 0.519 RESID 327 (Q): CA 60.382 60.382 58.411 1.971 RESID 327 (Q): CB 31.995 31.995 28.102 3.893 RESID 327 (Q): H 8.078 8.078 8.027 0.051 RESID 328 (A): N 123.056 123.056 120.657 2.399 RESID 328 (A): HA 4.195 4.195 4.069 0.126 RESID 328 (A): C 174.726 174.726 179.064 -4.338 RESID 328 (A): CA 56.706 56.706 54.721 1.985 RESID 328 (A): CB 21.624 21.624 18.258 3.366 RESID 328 (A): H 8.063 8.063 7.612 0.451 RESID 329 (A): N 121.249 121.249 120.298 0.951 RESID 329 (A): HA 4.203 4.203 4.203 -0.000 RESID 329 (A): C 178.806 178.806 179.454 -0.648 RESID 329 (A): CA 56.201 56.201 53.815 2.386 RESID 329 (A): CB 21.743 21.743 19.165 2.578 RESID 329 (A): H 7.939 7.939 7.439 0.500 RESID 330 (L): N 119.911 119.911 120.708 -0.797 RESID 330 (L): HA 4.212 4.212 4.210 0.002 RESID 330 (L): C 178.736 178.736 177.617 1.119 RESID 330 (L): CA 58.842 58.842 55.935 2.907 RESID 330 (L): CB 45.027 45.027 41.737 3.290 RESID 330 (L): H 7.848 7.848 8.622 -0.774 RESID 331 (Q): N 120.204 120.204 119.110 1.094 RESID 331 (Q): HA 4.077 4.077 3.957 0.120 RESID 331 (Q): C 178.081 178.081 178.140 -0.059 RESID 331 (Q): CA 59.601 59.601 58.953 0.649 RESID 331 (Q): CB 31.851 31.851 27.607 4.244 RESID 331 (Q): H 8.297 8.297 7.932 0.365 RESID 332 (S): N 115.543 115.543 114.789 0.754 RESID 332 (S): HA 4.388 4.388 4.298 0.090 RESID 332 (S): C 176.714 176.714 176.722 -0.008 RESID 332 (S): CA 62.068 62.068 61.066 1.002 RESID 332 (S): CB 66.629 66.629 62.958 3.671 RESID 332 (S): H 8.127 8.127 7.889 0.238 RESID 333 (S): N 117.331 117.331 117.441 -0.110 RESID 333 (S): HA 4.413 4.413 4.451 -0.038 RESID 333 (S): C 175.040 175.040 175.598 -0.558 RESID 333 (S): CA 61.761 61.761 61.417 0.344 RESID 333 (S): CB 66.649 66.649 63.418 3.231 RESID 333 (S): H 8.148 8.148 7.818 0.330 RESID 334 (W): N 121.505 121.505 122.158 -0.653 RESID 334 (W): HA 4.301 4.301 4.752 -0.451 RESID 334 (W): C 174.959 174.959 178.537 -3.578 RESID 334 (W): CA 60.288 60.288 58.396 1.892 RESID 334 (W): CB 32.380 32.380 31.031 1.349 RESID 334 (W): H 8.205 8.205 8.764 -0.559 RESID 335 (G): N 109.369 109.369 106.994 2.375 RESID 335 (G): C 177.281 177.281 175.174 2.107 RESID 335 (G): CA 48.541 48.541 46.898 1.643 RESID 335 (G): H 8.196 8.196 7.752 0.444 RESID 336 (M): N 120.906 120.906 120.761 0.145 RESID 336 (M): HA 4.674 4.674 4.228 0.446 RESID 336 (M): C 171.832 171.832 177.210 -5.378 RESID 336 (M): CA 58.900 58.900 57.462 1.438 RESID 336 (M): CB 35.067 35.067 32.513 2.554 RESID 336 (M): H 8.069 8.069 7.546 0.523 RESID 337 (M): N 119.830 119.830 119.055 0.775 RESID 337 (M): HA 4.217 4.217 3.983 0.234 RESID 337 (M): C 176.749 176.749 177.672 -0.923 RESID 337 (M): CA 59.109 59.109 59.464 -0.355 RESID 337 (M): CB 35.303 35.303 31.862 3.441 RESID 337 (M): H 8.274 8.274 7.569 0.705 RESID 338 (G): N 109.116 109.116 105.913 3.203 RESID 338 (G): C 177.070 177.070 175.953 1.117 RESID 338 (G): CA 48.621 48.621 46.750 1.871 RESID 338 (G): H 8.280 8.280 7.808 0.472 RESID 339 (M): N 119.722 119.722 122.241 -2.519 RESID 339 (M): HA 4.366 4.366 4.226 0.140 RESID 339 (M): C 174.482 174.482 177.927 -3.445 RESID 339 (M): CA 58.779 58.779 57.779 1.000 RESID 339 (M): CB 35.789 35.789 32.154 3.635 RESID 339 (M): H 8.061 8.061 7.335 0.726 RESID 340 (L): N 122.376 122.376 120.539 1.837 RESID 340 (L): HA 4.280 4.280 4.356 -0.076 RESID 340 (L): C 176.639 176.639 178.090 -1.451 RESID 340 (L): CA 58.514 58.514 57.670 0.844 RESID 340 (L): CB 45.192 45.192 41.522 3.670 RESID 340 (L): H 8.177 8.177 8.441 -0.264 RESID 341 (A): N 124.247 124.247 119.764 4.483 RESID 341 (A): HA 4.253 4.253 4.052 0.201 RESID 341 (A): C 177.647 177.647 179.866 -2.219 RESID 341 (A): CA 56.100 56.100 54.938 1.163 RESID 341 (A): CB 21.986 21.986 18.157 3.829 RESID 341 (A): H 8.229 8.229 7.989 0.240 RESID 342 (S): N 113.900 113.900 114.245 -0.345 RESID 342 (S): HA 4.360 4.360 4.232 0.128 RESID 342 (S): C 178.248 178.248 176.568 1.680 RESID 342 (S): CA 61.773 61.773 60.891 0.882 RESID 342 (S): CB 66.710 66.710 63.307 3.403 RESID 342 (S): H 8.111 8.111 8.067 0.044 RESID 343 (Q): N 122.499 122.499 118.231 4.268 RESID 343 (Q): HA 4.606 4.606 4.233 0.373 RESID 343 (Q): C 174.802 174.802 175.473 -0.671 RESID 343 (Q): CA 56.627 56.627 56.295 0.332 RESID 343 (Q): CB 32.227 32.227 28.904 3.323 RESID 343 (Q): H 8.068 8.068 7.586 0.482 RESID 344 (Q): N 120.422 120.422 114.472 5.950 RESID 344 (Q): HA 4.284 4.284 3.952 0.332 RESID 344 (Q): C 176.182 176.182 175.474 0.708 RESID 344 (Q): CA 58.819 58.819 56.000 2.819 RESID 344 (Q): CB 35.260 35.260 26.044 9.216 RESID 344 (Q): H 8.242 8.242 7.498 0.744 RESID 345 (N): N 119.880 119.880 117.994 1.886 RESID 345 (N): HA 4.641 4.641 4.511 0.130 RESID 345 (N): C 173.214 173.214 176.469 -3.255 RESID 345 (N): CA 56.133 56.133 54.560 1.573 RESID 345 (N): CB 41.774 41.774 38.773 3.002 RESID 345 (N): H 8.340 8.340 7.966 0.374 RESID 346 (Q): N 120.650 120.650 118.340 2.310 RESID 346 (Q): HA 4.284 4.284 4.161 0.123 RESID 346 (Q): C 175.249 175.249 176.134 -0.885 RESID 346 (Q): CA 59.103 59.103 56.795 2.308 RESID 346 (Q): CB 32.401 32.401 28.455 3.946 RESID 346 (Q): H 8.352 8.352 8.109 0.243 RESID 347 (S): N 116.805 116.805 114.718 2.087 RESID 347 (S): HA 4.482 4.482 4.143 0.339 RESID 347 (S): C 175.982 175.982 174.695 1.287 RESID 347 (S): CA 61.422 61.422 58.699 2.723 RESID 347 (S): CB 66.988 66.988 62.433 4.555 RESID 347 (S): H 8.352 8.352 8.001 0.351 RESID 348 (G): N 110.614 110.614 109.598 1.016 RESID 348 (G): C 174.517 174.517 172.824 1.693 RESID 348 (G): CA 47.586 47.586 45.520 2.066 RESID 348 (G): H 8.208 8.208 8.851 -0.643 RESID 349 (P): CA 66.296 66.296 63.409 2.887 RESID 349 (P): CB 35.169 35.169 31.389 3.780 RESID 350 (S): N 116.010 116.010 119.421 -3.411 RESID 350 (S): HA 4.419 4.419 4.403 0.016 RESID 350 (S): C 177.459 177.459 174.732 2.727 RESID 350 (S): CA 61.444 61.444 58.993 2.451 RESID 350 (S): CB 66.886 66.886 63.822 3.064 RESID 350 (S): H 8.473 8.473 8.311 0.162 RESID 351 (G): N 110.385 110.385 110.424 -0.039 RESID 351 (G): C 175.162 175.162 173.356 1.806 RESID 351 (G): CA 48.268 48.268 44.596 3.672 RESID 351 (G): H 8.336 8.336 8.068 0.268 RESID 353 (N): CA 56.343 56.343 53.002 3.341 RESID 353 (N): CB 41.666 41.666 39.039 2.627 RESID 354 (Q): N 120.251 120.251 120.442 -0.191 RESID 354 (Q): HA 4.290 4.290 4.370 -0.080 RESID 354 (Q): C 175.284 175.284 175.889 -0.605 RESID 354 (Q): CA 59.104 59.104 55.332 3.772 RESID 354 (Q): CB 32.391 32.391 30.814 1.577 RESID 354 (Q): H 8.371 8.371 8.454 -0.083 RESID 355 (N): N 119.325 119.325 116.432 2.893 RESID 355 (N): HA 4.671 4.671 4.448 0.223 RESID 355 (N): C 175.877 175.877 174.338 1.539 RESID 355 (N): CA 56.462 56.462 54.660 1.802 RESID 355 (N): CB 41.778 41.778 37.487 4.291 RESID 355 (N): H 8.436 8.436 8.786 -0.350 RESID 356 (Q): N 119.200 119.200 117.759 1.441 RESID 356 (Q): HA 4.678 4.678 4.383 0.295 RESID 356 (Q): C 175.172 175.172 175.371 -0.199 RESID 356 (Q): CA 59.180 59.180 56.768 2.412 RESID 356 (Q): CB 32.285 32.285 29.790 2.495 RESID 356 (Q): H 8.450 8.450 7.868 0.582 RESID 357 (G): N 109.428 109.428 111.237 -1.809 RESID 357 (G): C 176.461 176.461 174.196 2.265 RESID 357 (G): CA 48.300 48.300 44.202 4.098 RESID 357 (G): H 8.414 8.414 8.558 -0.144 RESID 358 (N): N 118.464 118.464 123.440 -4.976 RESID 358 (N): HA 4.698 4.698 4.484 0.214 RESID 358 (N): C 173.888 173.888 174.770 -0.882 RESID 358 (N): CA 56.157 56.157 53.859 2.298 RESID 358 (N): CB 41.813 41.813 38.705 3.108 RESID 358 (N): H 8.286 8.286 8.031 0.255 RESID 359 (M): N 120.935 120.935 123.830 -2.895 RESID 359 (M): HA 4.443 4.443 4.705 -0.262 RESID 359 (M): C 175.249 175.249 175.955 -0.706 RESID 359 (M): CA 58.608 58.608 54.355 4.253 RESID 359 (M): CB 35.633 35.633 33.255 2.378 RESID 359 (M): H 8.335 8.335 8.234 0.101 N HA C CA CB H RESID 314 (G): 2.039 ----- 2.090 3.116 ----- 0.789 RESID 315 (A): -3.579 0.155 -3.047 2.250 2.917 -0.526 RESID 316 (F): 2.584 -0.150 3.978 2.802 2.559 0.547 RESID 317 (S): -1.284 -0.150 0.642 3.343 3.432 -0.307 RESID 318 (I): -3.603 0.197 -1.591 1.656 3.381 -0.446 RESID 319 (N): 6.422 -0.403 0.277 2.721 -4.677 0.254 RESID 320 (P): ----- ----- ----- 2.572 3.135 ----- RESID 321 (A): 1.394 0.198 -1.510 1.943 3.248 -0.112 RESID 322 (M): -0.586 0.133 1.391 1.319 3.128 -0.013 RESID 323 (M): 0.928 0.181 -0.072 2.077 3.637 0.197 RESID 324 (A): 2.031 0.296 -2.164 ----- 3.397 0.048 RESID 325 (A): ----- ----- ----- 1.871 3.291 ----- RESID 326 (A): 1.652 0.288 -0.253 1.175 3.701 0.373 RESID 327 (Q): -0.124 0.679 0.519 1.971 3.893 0.051 RESID 328 (A): 2.399 0.126 -4.338 1.985 3.366 0.451 RESID 329 (A): 0.951 -0.000 -0.648 2.386 2.578 0.500 RESID 330 (L): -0.797 0.002 1.119 2.907 3.290 -0.774 RESID 331 (Q): 1.094 0.120 -0.059 0.649 4.244 0.365 RESID 332 (S): 0.754 0.090 -0.008 1.002 3.671 0.238 RESID 333 (S): -0.110 -0.038 -0.558 0.344 3.231 0.330 RESID 334 (W): -0.653 -0.451 -3.578 1.892 1.349 -0.559 RESID 335 (G): 2.375 ----- 2.107 1.643 ----- 0.444 RESID 336 (M): 0.145 0.446 -5.378 1.438 2.554 0.523 RESID 337 (M): 0.775 0.234 -0.923 -0.355 3.441 0.705 RESID 338 (G): 3.203 ----- 1.117 1.871 ----- 0.472 RESID 339 (M): -2.519 0.140 -3.445 1.000 3.635 0.726 RESID 340 (L): 1.837 -0.076 -1.451 0.844 3.670 -0.264 RESID 341 (A): 4.483 0.201 -2.219 1.163 3.829 0.240 RESID 342 (S): -0.345 0.128 1.680 0.882 3.403 0.044 RESID 343 (Q): 4.268 0.373 -0.671 0.332 3.323 0.482 RESID 344 (Q): 5.950 0.332 0.708 2.819 9.216 0.744 RESID 345 (N): 1.886 0.130 -3.255 1.573 3.002 0.374 RESID 346 (Q): 2.310 0.123 -0.885 2.308 3.946 0.243 RESID 347 (S): 2.087 0.339 1.287 2.723 4.555 0.351 RESID 348 (G): 1.016 ----- 1.693 2.066 ----- -0.643 RESID 349 (P): ----- ----- ----- 2.887 3.780 ----- RESID 350 (S): -3.411 0.016 2.727 2.451 3.064 0.162 RESID 351 (G): -0.039 ----- 1.806 3.672 ----- 0.268 RESID 353 (N): ----- ----- ----- 3.341 2.627 ----- RESID 354 (Q): -0.191 -0.080 -0.605 3.772 1.577 -0.083 RESID 355 (N): 2.893 0.223 1.539 1.802 4.291 -0.350 RESID 356 (Q): 1.441 0.295 -0.199 2.412 2.495 0.582 RESID 357 (G): -1.809 ----- 2.265 4.098 ----- -0.144 RESID 358 (N): -4.976 0.214 -0.882 2.298 3.108 0.255 RESID 359 (M): -2.895 -0.262 -0.706 4.253 2.378 0.101 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 41 Average Difference: -0.732 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 42 Average Difference: -0.093 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.032 ppm Count: 41 Average Difference: 0.280 +/- 2.037 ppm DATA CS_STAT_INFO CA RMS: 2.309 ppm Count: 44 Average Difference: -2.074 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 3.610 ppm Count: 40 Average Difference: -3.189 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 41 Average Difference: -0.162 +/- 0.399 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 38.806 3.500 RESID 314 (G): N 110.134 110.134 109.285 0.849 RESID 314 (G): C 176.383 176.383 173.946 2.437 RESID 314 (G): CA 48.363 48.363 45.105 3.258 RESID 314 (G): H 8.326 8.326 8.381 -0.055 RESID 315 (A): N 123.607 123.607 121.451 2.156 RESID 315 (A): HA 4.230 4.230 4.559 -0.329 RESID 315 (A): C 173.890 173.890 177.048 -3.158 RESID 315 (A): CA 55.926 55.926 50.827 5.099 RESID 315 (A): CB 22.105 22.105 20.480 1.625 RESID 315 (A): H 8.024 8.024 8.643 -0.619 RESID 316 (F): N 117.840 117.840 118.479 -0.639 RESID 316 (F): HA 4.434 4.434 3.896 0.538 RESID 316 (F): C 179.382 179.382 174.413 4.969 RESID 316 (F): CA 60.501 60.501 60.508 -0.007 RESID 316 (F): CB 42.044 42.044 37.903 4.141 RESID 316 (F): H 8.280 8.280 8.161 0.119 RESID 317 (S): N 116.780 116.780 113.723 3.057 RESID 317 (S): HA 4.431 4.431 4.516 -0.085 RESID 317 (S): C 175.605 175.605 173.444 2.161 RESID 317 (S): CA 61.071 61.071 58.792 2.279 RESID 317 (S): CB 66.969 66.969 65.298 1.671 RESID 317 (S): H 8.034 8.034 8.275 -0.241 RESID 318 (I): N 121.594 121.594 122.852 -1.258 RESID 318 (I): HA 4.167 4.167 4.328 -0.161 RESID 318 (I): C 173.954 173.954 174.707 -0.753 RESID 318 (I): CA 63.922 63.922 60.928 2.994 RESID 318 (I): CB 41.892 41.892 36.273 5.619 RESID 318 (I): H 8.031 8.031 8.196 -0.165 RESID 319 (N): N 123.586 123.586 125.322 -1.736 RESID 319 (N): HA 4.735 4.735 5.198 -0.463 RESID 319 (N): C 173.855 173.855 173.764 0.091 RESID 319 (N): CA 53.972 53.972 52.100 1.872 RESID 319 (N): CB 35.449 35.449 40.561 -5.112 RESID 319 (N): H 8.408 8.408 8.589 -0.181 RESID 320 (P): CA 67.571 67.571 65.117 2.454 RESID 320 (P): CB 35.082 35.082 31.887 3.195 RESID 321 (A): N 121.383 121.383 119.622 1.761 RESID 321 (A): HA 4.239 4.239 4.063 0.176 RESID 321 (A): C 177.896 177.896 179.659 -1.763 RESID 321 (A): CA 56.833 56.833 54.890 1.943 RESID 321 (A): CB 21.585 21.585 18.201 3.384 RESID 321 (A): H 8.148 8.148 8.453 -0.305 RESID 322 (M): N 118.252 118.252 117.409 0.843 RESID 322 (M): HA 4.350 4.350 4.169 0.181 RESID 322 (M): C 179.410 179.410 178.759 0.651 RESID 322 (M): CA 59.311 59.311 57.509 1.802 RESID 322 (M): CB 35.574 35.574 31.765 3.808 RESID 322 (M): H 7.983 7.983 7.536 0.447 RESID 323 (M): N 120.345 120.345 118.290 2.055 RESID 323 (M): HA 4.295 4.295 3.984 0.311 RESID 323 (M): C 177.516 177.516 178.241 -0.725 RESID 323 (M): CA 59.775 59.775 59.263 0.512 RESID 323 (M): CB 35.531 35.531 32.076 3.455 RESID 323 (M): H 7.994 7.994 7.688 0.306 RESID 324 (A): N 123.529 123.529 122.065 1.464 RESID 324 (A): HA 4.316 4.316 4.008 0.308 RESID 324 (A): C 177.132 177.132 179.241 -2.109 RESID 324 (A): CB 21.498 21.498 17.887 3.611 RESID 324 (A): H 8.173 8.173 8.517 -0.344 RESID 325 (A): CA 56.587 56.587 54.767 1.820 RESID 325 (A): CB 21.637 21.637 18.306 3.331 RESID 326 (A): N 122.142 122.142 121.199 0.943 RESID 326 (A): HA 4.210 4.210 3.978 0.232 RESID 326 (A): C 179.151 179.151 179.541 -0.390 RESID 326 (A): CA 55.630 55.630 54.884 0.746 RESID 326 (A): CB 21.996 21.996 18.104 3.892 RESID 326 (A): H 8.063 8.063 8.001 0.062 RESID 327 (Q): N 118.353 118.353 119.532 -1.179 RESID 327 (Q): HA 4.623 4.623 3.782 0.841 RESID 327 (Q): C 179.050 179.050 178.341 0.709 RESID 327 (Q): CA 60.382 60.382 58.335 2.047 RESID 327 (Q): CB 31.995 31.995 28.090 3.905 RESID 327 (Q): H 8.078 8.078 8.323 -0.245 RESID 328 (A): N 123.056 123.056 120.625 2.431 RESID 328 (A): HA 4.195 4.195 4.094 0.101 RESID 328 (A): C 174.726 174.726 178.632 -3.906 RESID 328 (A): CA 56.706 56.706 54.539 2.167 RESID 328 (A): CB 21.624 21.624 18.341 3.283 RESID 328 (A): H 8.063 8.063 7.697 0.366 RESID 329 (A): N 121.249 121.249 120.031 1.218 RESID 329 (A): HA 4.203 4.203 4.293 -0.090 RESID 329 (A): C 178.806 178.806 179.938 -1.132 RESID 329 (A): CA 56.201 56.201 54.099 2.102 RESID 329 (A): CB 21.743 21.743 19.130 2.613 RESID 329 (A): H 7.939 7.939 7.378 0.561 RESID 330 (L): N 119.911 119.911 119.688 0.223 RESID 330 (L): HA 4.212 4.212 4.162 0.050 RESID 330 (L): C 178.736 178.736 178.534 0.202 RESID 330 (L): CA 58.842 58.842 55.955 2.887 RESID 330 (L): CB 45.027 45.027 41.025 4.002 RESID 330 (L): H 7.848 7.848 8.851 -1.002 RESID 331 (Q): N 120.204 120.204 119.748 0.456 RESID 331 (Q): HA 4.077 4.077 4.127 -0.050 RESID 331 (Q): C 178.081 178.081 178.077 0.004 RESID 331 (Q): CA 59.601 59.601 58.908 0.693 RESID 331 (Q): CB 31.851 31.851 27.663 4.188 RESID 331 (Q): H 8.297 8.297 7.974 0.323 RESID 332 (S): N 115.543 115.543 113.587 1.956 RESID 332 (S): HA 4.388 4.388 4.262 0.126 RESID 332 (S): C 176.714 176.714 176.245 0.469 RESID 332 (S): CA 62.068 62.068 61.227 0.841 RESID 332 (S): CB 66.629 66.629 62.915 3.714 RESID 332 (S): H 8.127 8.127 7.699 0.428 RESID 333 (S): N 117.331 117.331 117.274 0.057 RESID 333 (S): HA 4.413 4.413 4.438 -0.025 RESID 333 (S): C 175.040 175.040 175.731 -0.691 RESID 333 (S): CA 61.761 61.761 60.894 0.867 RESID 333 (S): CB 66.649 66.649 63.781 2.868 RESID 333 (S): H 8.148 8.148 8.005 0.143 RESID 334 (W): N 121.505 121.505 122.652 -1.147 RESID 334 (W): HA 4.301 4.301 4.689 -0.388 RESID 334 (W): C 174.959 174.959 178.329 -3.370 RESID 334 (W): CA 60.288 60.288 59.766 0.522 RESID 334 (W): CB 32.380 32.380 30.591 1.789 RESID 334 (W): H 8.205 8.205 8.921 -0.716 RESID 335 (G): N 109.369 109.369 108.065 1.304 RESID 335 (G): C 177.281 177.281 175.425 1.856 RESID 335 (G): CA 48.541 48.541 47.222 1.319 RESID 335 (G): H 8.196 8.196 8.148 0.048 RESID 336 (M): N 120.906 120.906 121.265 -0.359 RESID 336 (M): HA 4.674 4.674 4.232 0.442 RESID 336 (M): C 171.832 171.832 177.655 -5.823 RESID 336 (M): CA 58.900 58.900 57.242 1.658 RESID 336 (M): CB 35.067 35.067 32.340 2.727 RESID 336 (M): H 8.069 8.069 7.840 0.229 RESID 337 (M): N 119.830 119.830 117.007 2.823 RESID 337 (M): HA 4.217 4.217 4.097 0.120 RESID 337 (M): C 176.749 176.749 178.779 -2.030 RESID 337 (M): CA 59.109 59.109 57.702 1.407 RESID 337 (M): CB 35.303 35.303 30.819 4.484 RESID 337 (M): H 8.274 8.274 7.705 0.569 RESID 338 (G): N 109.116 109.116 106.704 2.412 RESID 338 (G): C 177.070 177.070 176.042 1.028 RESID 338 (G): CA 48.621 48.621 46.360 2.261 RESID 338 (G): H 8.280 8.280 7.799 0.481 RESID 339 (M): N 119.722 119.722 122.280 -2.558 RESID 339 (M): HA 4.366 4.366 4.079 0.287 RESID 339 (M): C 174.482 174.482 178.104 -3.622 RESID 339 (M): CA 58.779 58.779 59.303 -0.524 RESID 339 (M): CB 35.789 35.789 32.522 3.267 RESID 339 (M): H 8.061 8.061 7.792 0.269 RESID 340 (L): N 122.376 122.376 120.370 2.006 RESID 340 (L): HA 4.280 4.280 4.022 0.258 RESID 340 (L): C 176.639 176.639 178.098 -1.459 RESID 340 (L): CA 58.514 58.514 57.814 0.700 RESID 340 (L): CB 45.192 45.192 41.983 3.209 RESID 340 (L): H 8.177 8.177 8.756 -0.579 RESID 341 (A): N 124.247 124.247 120.767 3.480 RESID 341 (A): HA 4.253 4.253 4.018 0.235 RESID 341 (A): C 177.647 177.647 179.248 -1.601 RESID 341 (A): CA 56.100 56.100 54.839 1.261 RESID 341 (A): CB 21.986 21.986 18.289 3.697 RESID 341 (A): H 8.229 8.229 7.718 0.511 RESID 342 (S): N 113.900 113.900 114.220 -0.320 RESID 342 (S): HA 4.360 4.360 4.213 0.147 RESID 342 (S): C 178.248 178.248 176.472 1.776 RESID 342 (S): CA 61.773 61.773 61.187 0.586 RESID 342 (S): CB 66.710 66.710 63.313 3.397 RESID 342 (S): H 8.111 8.111 8.133 -0.022 RESID 343 (Q): N 122.499 122.499 120.431 2.068 RESID 343 (Q): HA 4.606 4.606 4.140 0.466 RESID 343 (Q): C 174.802 174.802 175.093 -0.291 RESID 343 (Q): CA 56.627 56.627 56.828 -0.201 RESID 343 (Q): CB 32.227 32.227 29.425 2.802 RESID 343 (Q): H 8.068 8.068 7.646 0.422 RESID 344 (Q): N 120.422 120.422 115.663 4.759 RESID 344 (Q): HA 4.284 4.284 3.950 0.334 RESID 344 (Q): C 176.182 176.182 175.903 0.279 RESID 344 (Q): CA 58.819 58.819 55.805 3.014 RESID 344 (Q): CB 35.260 35.260 27.800 7.460 RESID 344 (Q): H 8.242 8.242 8.171 0.071 RESID 345 (N): N 119.880 119.880 121.656 -1.776 RESID 345 (N): HA 4.641 4.641 4.435 0.206 RESID 345 (N): C 173.214 173.214 176.593 -3.379 RESID 345 (N): CA 56.133 56.133 55.033 1.100 RESID 345 (N): CB 41.774 41.774 38.501 3.273 RESID 345 (N): H 8.340 8.340 8.915 -0.575 RESID 346 (Q): N 120.650 120.650 117.243 3.407 RESID 346 (Q): HA 4.284 4.284 4.208 0.076 RESID 346 (Q): C 175.249 175.249 175.799 -0.550 RESID 346 (Q): CA 59.103 59.103 56.995 2.108 RESID 346 (Q): CB 32.401 32.401 29.105 3.296 RESID 346 (Q): H 8.352 8.352 8.219 0.133 RESID 347 (S): N 116.805 116.805 110.965 5.840 RESID 347 (S): HA 4.482 4.482 4.192 0.290 RESID 347 (S): C 175.982 175.982 174.910 1.072 RESID 347 (S): CA 61.422 61.422 59.044 2.378 RESID 347 (S): CB 66.988 66.988 61.805 5.183 RESID 347 (S): H 8.352 8.352 7.716 0.636 RESID 348 (G): N 110.614 110.614 108.894 1.720 RESID 348 (G): C 174.517 174.517 173.215 1.302 RESID 348 (G): CA 47.586 47.586 45.487 2.099 RESID 348 (G): H 8.208 8.208 8.193 0.015 RESID 349 (P): CA 66.296 66.296 63.073 3.223 RESID 349 (P): CB 35.169 35.169 31.957 3.212 RESID 350 (S): N 116.010 116.010 118.240 -2.230 RESID 350 (S): HA 4.419 4.419 4.284 0.135 RESID 350 (S): C 177.459 177.459 174.924 2.535 RESID 350 (S): CA 61.444 61.444 59.303 2.141 RESID 350 (S): CB 66.886 66.886 63.644 3.242 RESID 350 (S): H 8.473 8.473 8.504 -0.031 RESID 351 (G): N 110.385 110.385 108.738 1.647 RESID 351 (G): C 175.162 175.162 172.645 2.517 RESID 351 (G): CA 48.268 48.268 45.300 2.967 RESID 351 (G): H 8.336 8.336 7.520 0.816 RESID 353 (N): CA 56.343 56.343 53.540 2.803 RESID 353 (N): CB 41.666 41.666 39.948 1.718 RESID 354 (Q): N 120.251 120.251 120.070 0.181 RESID 354 (Q): HA 4.290 4.290 4.489 -0.199 RESID 354 (Q): C 175.284 175.284 174.930 0.354 RESID 354 (Q): CA 59.104 59.104 55.826 3.278 RESID 354 (Q): CB 32.391 32.391 30.017 2.374 RESID 354 (Q): H 8.371 8.371 8.203 0.168 RESID 355 (N): N 119.325 119.325 121.718 -2.393 RESID 355 (N): HA 4.671 4.671 4.853 -0.182 RESID 355 (N): C 175.877 175.877 175.929 -0.052 RESID 355 (N): CA 56.462 56.462 53.709 2.752 RESID 355 (N): CB 41.778 41.778 39.567 2.211 RESID 355 (N): H 8.436 8.436 8.724 -0.288 RESID 356 (Q): N 119.200 119.200 119.489 -0.289 RESID 356 (Q): HA 4.678 4.678 4.433 0.245 RESID 356 (Q): C 175.172 175.172 175.289 -0.117 RESID 356 (Q): CA 59.180 59.180 55.805 3.375 RESID 356 (Q): CB 32.285 32.285 27.998 4.287 RESID 356 (Q): H 8.450 8.450 8.287 0.163 RESID 357 (G): N 109.428 109.428 110.630 -1.202 RESID 357 (G): C 176.461 176.461 173.074 3.387 RESID 357 (G): CA 48.300 48.300 44.433 3.867 RESID 357 (G): H 8.414 8.414 7.771 0.643 RESID 358 (N): N 118.464 118.464 116.212 2.252 RESID 358 (N): HA 4.698 4.698 4.410 0.288 RESID 358 (N): C 173.888 173.888 173.861 0.027 RESID 358 (N): CA 56.157 56.157 53.894 2.263 RESID 358 (N): CB 41.813 41.813 38.281 3.532 RESID 358 (N): H 8.286 8.286 8.493 -0.207 RESID 359 (M): N 120.935 120.935 118.991 1.944 RESID 359 (M): HA 4.443 4.443 4.632 -0.189 RESID 359 (M): C 175.249 175.249 174.750 0.499 RESID 359 (M): CA 58.608 58.608 55.012 3.596 RESID 359 (M): CB 35.633 35.633 33.885 1.748 RESID 359 (M): H 8.335 8.335 7.626 0.709 N HA C CA CB H RESID 314 (G): 0.849 ----- 2.437 3.258 ----- -0.055 RESID 315 (A): 2.156 -0.329 -3.158 5.099 1.625 -0.619 RESID 316 (F): -0.639 0.538 4.969 -0.007 4.141 0.119 RESID 317 (S): 3.057 -0.085 2.161 2.279 1.671 -0.241 RESID 318 (I): -1.258 -0.161 -0.753 2.994 5.619 -0.165 RESID 319 (N): -1.736 -0.463 0.091 1.872 -5.112 -0.181 RESID 320 (P): ----- ----- ----- 2.454 3.195 ----- RESID 321 (A): 1.761 0.176 -1.763 1.943 3.384 -0.305 RESID 322 (M): 0.843 0.181 0.651 1.802 3.808 0.447 RESID 323 (M): 2.055 0.311 -0.725 0.512 3.455 0.306 RESID 324 (A): 1.464 0.308 -2.109 ----- 3.611 -0.344 RESID 325 (A): ----- ----- ----- 1.820 3.331 ----- RESID 326 (A): 0.943 0.232 -0.390 0.746 3.892 0.062 RESID 327 (Q): -1.179 0.841 0.709 2.047 3.905 -0.245 RESID 328 (A): 2.431 0.101 -3.906 2.167 3.283 0.366 RESID 329 (A): 1.218 -0.090 -1.132 2.102 2.613 0.561 RESID 330 (L): 0.223 0.050 0.202 2.887 4.002 -1.002 RESID 331 (Q): 0.456 -0.050 0.004 0.693 4.188 0.323 RESID 332 (S): 1.956 0.126 0.469 0.841 3.714 0.428 RESID 333 (S): 0.057 -0.025 -0.691 0.867 2.868 0.143 RESID 334 (W): -1.147 -0.388 -3.370 0.522 1.789 -0.716 RESID 335 (G): 1.304 ----- 1.856 1.319 ----- 0.048 RESID 336 (M): -0.359 0.442 -5.823 1.658 2.727 0.229 RESID 337 (M): 2.823 0.120 -2.030 1.407 4.484 0.569 RESID 338 (G): 2.412 ----- 1.028 2.261 ----- 0.481 RESID 339 (M): -2.558 0.287 -3.622 -0.524 3.267 0.269 RESID 340 (L): 2.006 0.258 -1.459 0.700 3.209 -0.579 RESID 341 (A): 3.480 0.235 -1.601 1.261 3.697 0.511 RESID 342 (S): -0.320 0.147 1.776 0.586 3.397 -0.022 RESID 343 (Q): 2.068 0.466 -0.291 -0.201 2.802 0.422 RESID 344 (Q): 4.759 0.334 0.279 3.014 7.460 0.071 RESID 345 (N): -1.776 0.206 -3.379 1.100 3.273 -0.575 RESID 346 (Q): 3.407 0.076 -0.550 2.108 3.296 0.133 RESID 347 (S): 5.840 0.290 1.072 2.378 5.183 0.636 RESID 348 (G): 1.720 ----- 1.302 2.099 ----- 0.015 RESID 349 (P): ----- ----- ----- 3.223 3.212 ----- RESID 350 (S): -2.230 0.135 2.535 2.141 3.242 -0.031 RESID 351 (G): 1.647 ----- 2.517 2.967 ----- 0.816 RESID 353 (N): ----- ----- ----- 2.803 1.718 ----- RESID 354 (Q): 0.181 -0.199 0.354 3.278 2.374 0.168 RESID 355 (N): -2.393 -0.182 -0.052 2.752 2.211 -0.288 RESID 356 (Q): -0.289 0.245 -0.117 3.375 4.287 0.163 RESID 357 (G): -1.202 ----- 3.387 3.867 ----- 0.643 RESID 358 (N): 2.252 0.288 0.027 2.263 3.532 -0.207 RESID 359 (M): 1.944 -0.189 0.499 3.596 1.748 0.709 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 41 Average Difference: -0.932 +/- 1.938 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 42 Average Difference: -0.126 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.133 ppm Count: 41 Average Difference: 0.210 +/- 2.149 ppm DATA CS_STAT_INFO CA RMS: 2.280 ppm Count: 44 Average Difference: -1.962 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 3.624 ppm Count: 40 Average Difference: -3.190 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 41 Average Difference: -0.075 +/- 0.422 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 40.024 2.282 RESID 314 (G): N 110.134 110.134 108.587 1.547 RESID 314 (G): C 176.383 176.383 172.901 3.482 RESID 314 (G): CA 48.363 48.363 44.663 3.700 RESID 314 (G): H 8.326 8.326 7.924 0.402 RESID 315 (A): N 123.607 123.607 123.481 0.126 RESID 315 (A): HA 4.230 4.230 4.758 -0.528 RESID 315 (A): C 173.890 173.890 176.511 -2.621 RESID 315 (A): CA 55.926 55.926 51.974 3.952 RESID 315 (A): CB 22.105 22.105 18.908 3.197 RESID 315 (A): H 8.024 8.024 8.189 -0.165 RESID 316 (F): N 117.840 117.840 124.708 -6.868 RESID 316 (F): HA 4.434 4.434 4.625 -0.191 RESID 316 (F): C 179.382 179.382 176.278 3.104 RESID 316 (F): CA 60.501 60.501 58.518 1.983 RESID 316 (F): CB 42.044 42.044 40.683 1.361 RESID 316 (F): H 8.280 8.280 8.463 -0.183 RESID 317 (S): N 116.780 116.780 118.282 -1.502 RESID 317 (S): HA 4.431 4.431 4.442 -0.011 RESID 317 (S): C 175.605 175.605 173.871 1.734 RESID 317 (S): CA 61.071 61.071 58.370 2.701 RESID 317 (S): CB 66.969 66.969 61.566 5.403 RESID 317 (S): H 8.034 8.034 8.312 -0.278 RESID 318 (I): N 121.594 121.594 121.115 0.479 RESID 318 (I): HA 4.167 4.167 4.538 -0.371 RESID 318 (I): C 173.954 173.954 174.381 -0.427 RESID 318 (I): CA 63.922 63.922 59.769 4.153 RESID 318 (I): CB 41.892 41.892 41.097 0.795 RESID 318 (I): H 8.031 8.031 7.566 0.465 RESID 319 (N): N 123.586 123.586 122.761 0.825 RESID 319 (N): HA 4.735 4.735 4.976 -0.241 RESID 319 (N): C 173.855 173.855 173.441 0.414 RESID 319 (N): CA 53.972 53.972 51.315 2.657 RESID 319 (N): CB 35.449 35.449 38.962 -3.513 RESID 319 (N): H 8.408 8.408 8.398 0.010 RESID 320 (P): CA 67.571 67.571 62.158 5.412 RESID 320 (P): CB 35.082 35.082 32.562 2.520 RESID 321 (A): N 121.383 121.383 128.743 -7.360 RESID 321 (A): HA 4.239 4.239 3.956 0.283 RESID 321 (A): C 177.896 177.896 179.350 -1.454 RESID 321 (A): CA 56.833 56.833 54.552 2.281 RESID 321 (A): CB 21.585 21.585 18.426 3.159 RESID 321 (A): H 8.148 8.148 8.882 -0.734 RESID 322 (M): N 118.252 118.252 118.366 -0.114 RESID 322 (M): HA 4.350 4.350 4.131 0.219 RESID 322 (M): C 179.410 179.410 177.908 1.502 RESID 322 (M): CA 59.311 59.311 58.661 0.650 RESID 322 (M): CB 35.574 35.574 32.401 3.173 RESID 322 (M): H 7.983 7.983 8.279 -0.296 RESID 323 (M): N 120.345 120.345 118.828 1.517 RESID 323 (M): HA 4.295 4.295 4.111 0.184 RESID 323 (M): C 177.516 177.516 177.962 -0.446 RESID 323 (M): CA 59.775 59.775 57.906 1.869 RESID 323 (M): CB 35.531 35.531 31.795 3.736 RESID 323 (M): H 7.994 7.994 7.668 0.326 RESID 324 (A): N 123.529 123.529 121.300 2.229 RESID 324 (A): HA 4.316 4.316 3.981 0.335 RESID 324 (A): C 177.132 177.132 179.153 -2.021 RESID 324 (A): CB 21.498 21.498 18.179 3.319 RESID 324 (A): H 8.173 8.173 7.432 0.741 RESID 325 (A): CA 56.587 56.587 54.569 2.018 RESID 325 (A): CB 21.637 21.637 18.434 3.203 RESID 326 (A): N 122.142 122.142 120.988 1.154 RESID 326 (A): HA 4.210 4.210 3.970 0.240 RESID 326 (A): C 179.151 179.151 179.379 -0.228 RESID 326 (A): CA 55.630 55.630 54.622 1.008 RESID 326 (A): CB 21.996 21.996 18.014 3.982 RESID 326 (A): H 8.063 8.063 8.149 -0.086 RESID 327 (Q): N 118.353 118.353 119.302 -0.949 RESID 327 (Q): HA 4.623 4.623 3.723 0.900 RESID 327 (Q): C 179.050 179.050 177.563 1.487 RESID 327 (Q): CA 60.382 60.382 58.820 1.562 RESID 327 (Q): CB 31.995 31.995 28.508 3.487 RESID 327 (Q): H 8.078 8.078 8.009 0.069 RESID 328 (A): N 123.056 123.056 119.095 3.961 RESID 328 (A): HA 4.195 4.195 4.187 0.008 RESID 328 (A): C 174.726 174.726 179.920 -5.194 RESID 328 (A): CA 56.706 56.706 54.335 2.371 RESID 328 (A): CB 21.624 21.624 18.479 3.146 RESID 328 (A): H 8.063 8.063 7.432 0.631 RESID 329 (A): N 121.249 121.249 121.613 -0.364 RESID 329 (A): HA 4.203 4.203 4.162 0.041 RESID 329 (A): C 178.806 178.806 179.115 -0.309 RESID 329 (A): CA 56.201 56.201 54.008 2.193 RESID 329 (A): CB 21.743 21.743 18.806 2.937 RESID 329 (A): H 7.939 7.939 7.383 0.556 RESID 330 (L): N 119.911 119.911 120.288 -0.377 RESID 330 (L): HA 4.212 4.212 4.200 0.012 RESID 330 (L): C 178.736 178.736 177.555 1.181 RESID 330 (L): CA 58.842 58.842 55.269 3.573 RESID 330 (L): CB 45.027 45.027 41.339 3.688 RESID 330 (L): H 7.848 7.848 8.796 -0.948 RESID 331 (Q): N 120.204 120.204 119.529 0.675 RESID 331 (Q): HA 4.077 4.077 4.052 0.025 RESID 331 (Q): C 178.081 178.081 177.928 0.153 RESID 331 (Q): CA 59.601 59.601 59.218 0.383 RESID 331 (Q): CB 31.851 31.851 28.447 3.404 RESID 331 (Q): H 8.297 8.297 7.640 0.657 RESID 332 (S): N 115.543 115.543 115.457 0.086 RESID 332 (S): HA 4.388 4.388 4.236 0.152 RESID 332 (S): C 176.714 176.714 176.224 0.490 RESID 332 (S): CA 62.068 62.068 60.899 1.169 RESID 332 (S): CB 66.629 66.629 63.166 3.463 RESID 332 (S): H 8.127 8.127 7.974 0.153 RESID 333 (S): N 117.331 117.331 116.307 1.024 RESID 333 (S): HA 4.413 4.413 4.493 -0.080 RESID 333 (S): C 175.040 175.040 175.841 -0.801 RESID 333 (S): CA 61.761 61.761 59.602 2.159 RESID 333 (S): CB 66.649 66.649 64.088 2.561 RESID 333 (S): H 8.148 8.148 8.163 -0.015 RESID 334 (W): N 121.505 121.505 123.928 -2.423 RESID 334 (W): HA 4.301 4.301 4.712 -0.411 RESID 334 (W): C 174.959 174.959 178.469 -3.510 RESID 334 (W): CA 60.288 60.288 59.267 1.021 RESID 334 (W): CB 32.380 32.380 30.875 1.505 RESID 334 (W): H 8.205 8.205 8.843 -0.638 RESID 335 (G): N 109.369 109.369 108.002 1.367 RESID 335 (G): C 177.281 177.281 175.223 2.058 RESID 335 (G): CA 48.541 48.541 47.024 1.517 RESID 335 (G): H 8.196 8.196 7.689 0.506 RESID 336 (M): N 120.906 120.906 121.254 -0.348 RESID 336 (M): HA 4.674 4.674 4.284 0.390 RESID 336 (M): C 171.832 171.832 177.403 -5.571 RESID 336 (M): CA 58.900 58.900 56.322 2.578 RESID 336 (M): CB 35.067 35.067 32.298 2.769 RESID 336 (M): H 8.069 8.069 7.756 0.313 RESID 337 (M): N 119.830 119.830 118.860 0.970 RESID 337 (M): HA 4.217 4.217 4.004 0.213 RESID 337 (M): C 176.749 176.749 177.878 -1.129 RESID 337 (M): CA 59.109 59.109 59.513 -0.404 RESID 337 (M): CB 35.303 35.303 31.834 3.469 RESID 337 (M): H 8.274 8.274 7.545 0.729 RESID 338 (G): N 109.116 109.116 106.494 2.622 RESID 338 (G): C 177.070 177.070 176.330 0.740 RESID 338 (G): CA 48.621 48.621 46.914 1.707 RESID 338 (G): H 8.280 8.280 7.754 0.526 RESID 339 (M): N 119.722 119.722 121.668 -1.946 RESID 339 (M): HA 4.366 4.366 4.224 0.142 RESID 339 (M): C 174.482 174.482 178.619 -4.137 RESID 339 (M): CA 58.779 58.779 56.916 1.863 RESID 339 (M): CB 35.789 35.789 31.347 4.442 RESID 339 (M): H 8.061 8.061 7.543 0.518 RESID 340 (L): N 122.376 122.376 121.319 1.057 RESID 340 (L): HA 4.280 4.280 4.386 -0.106 RESID 340 (L): C 176.639 176.639 178.502 -1.863 RESID 340 (L): CA 58.514 58.514 57.567 0.947 RESID 340 (L): CB 45.192 45.192 41.540 3.652 RESID 340 (L): H 8.177 8.177 8.570 -0.393 RESID 341 (A): N 124.247 124.247 120.117 4.130 RESID 341 (A): HA 4.253 4.253 4.051 0.202 RESID 341 (A): C 177.647 177.647 180.187 -2.540 RESID 341 (A): CA 56.100 56.100 55.049 1.051 RESID 341 (A): CB 21.986 21.986 17.977 4.009 RESID 341 (A): H 8.229 8.229 8.069 0.160 RESID 342 (S): N 113.900 113.900 115.012 -1.112 RESID 342 (S): HA 4.360 4.360 4.219 0.141 RESID 342 (S): C 178.248 178.248 176.205 2.043 RESID 342 (S): CA 61.773 61.773 61.155 0.618 RESID 342 (S): CB 66.710 66.710 63.181 3.529 RESID 342 (S): H 8.111 8.111 8.248 -0.137 RESID 343 (Q): N 122.499 122.499 118.505 3.994 RESID 343 (Q): HA 4.606 4.606 4.246 0.360 RESID 343 (Q): C 174.802 174.802 175.304 -0.502 RESID 343 (Q): CA 56.627 56.627 56.553 0.074 RESID 343 (Q): CB 32.227 32.227 29.035 3.192 RESID 343 (Q): H 8.068 8.068 7.425 0.643 RESID 344 (Q): N 120.422 120.422 114.210 6.212 RESID 344 (Q): HA 4.284 4.284 4.042 0.242 RESID 344 (Q): C 176.182 176.182 176.101 0.081 RESID 344 (Q): CA 58.819 58.819 56.526 2.292 RESID 344 (Q): CB 35.260 35.260 25.799 9.461 RESID 344 (Q): H 8.242 8.242 7.846 0.396 RESID 345 (N): N 119.880 119.880 117.710 2.170 RESID 345 (N): HA 4.641 4.641 4.421 0.220 RESID 345 (N): C 173.214 173.214 176.076 -2.862 RESID 345 (N): CA 56.133 56.133 55.369 0.764 RESID 345 (N): CB 41.774 41.774 38.539 3.235 RESID 345 (N): H 8.340 8.340 7.714 0.626 RESID 346 (Q): N 120.650 120.650 117.078 3.572 RESID 346 (Q): HA 4.284 4.284 4.202 0.082 RESID 346 (Q): C 175.249 175.249 176.306 -1.057 RESID 346 (Q): CA 59.103 59.103 57.250 1.853 RESID 346 (Q): CB 32.401 32.401 28.799 3.602 RESID 346 (Q): H 8.352 8.352 8.393 -0.041 RESID 347 (S): N 116.805 116.805 115.507 1.298 RESID 347 (S): HA 4.482 4.482 4.650 -0.168 RESID 347 (S): C 175.982 175.982 174.888 1.094 RESID 347 (S): CA 61.422 61.422 57.347 4.075 RESID 347 (S): CB 66.988 66.988 63.465 3.523 RESID 347 (S): H 8.352 8.352 7.742 0.610 RESID 348 (G): N 110.614 110.614 112.997 -2.383 RESID 348 (G): C 174.517 174.517 173.256 1.261 RESID 348 (G): CA 47.586 47.586 46.043 1.543 RESID 348 (G): H 8.208 8.208 8.621 -0.413 RESID 349 (P): CA 66.296 66.296 63.161 3.135 RESID 349 (P): CB 35.169 35.169 30.407 4.762 RESID 350 (S): N 116.010 116.010 118.471 -2.461 RESID 350 (S): HA 4.419 4.419 4.323 0.096 RESID 350 (S): C 177.459 177.459 175.739 1.720 RESID 350 (S): CA 61.444 61.444 58.666 2.778 RESID 350 (S): CB 66.886 66.886 63.924 2.962 RESID 350 (S): H 8.473 8.473 8.409 0.064 RESID 351 (G): N 110.385 110.385 111.678 -1.293 RESID 351 (G): C 175.162 175.162 173.771 1.391 RESID 351 (G): CA 48.268 48.268 45.030 3.238 RESID 351 (G): H 8.336 8.336 8.595 -0.259 RESID 353 (N): CA 56.343 56.343 53.892 2.450 RESID 353 (N): CB 41.666 41.666 37.990 3.676 RESID 354 (Q): N 120.251 120.251 124.354 -4.103 RESID 354 (Q): HA 4.290 4.290 3.984 0.306 RESID 354 (Q): C 175.284 175.284 174.317 0.967 RESID 354 (Q): CA 59.104 59.104 56.539 2.565 RESID 354 (Q): CB 32.391 32.391 27.336 5.055 RESID 354 (Q): H 8.371 8.371 8.417 -0.046 RESID 355 (N): N 119.325 119.325 116.365 2.960 RESID 355 (N): HA 4.671 4.671 4.487 0.184 RESID 355 (N): C 175.877 175.877 175.023 0.854 RESID 355 (N): CA 56.462 56.462 54.079 2.383 RESID 355 (N): CB 41.778 41.778 38.517 3.261 RESID 355 (N): H 8.436 8.436 8.064 0.372 RESID 356 (Q): N 119.200 119.200 118.291 0.909 RESID 356 (Q): HA 4.678 4.678 4.334 0.344 RESID 356 (Q): C 175.172 175.172 175.835 -0.663 RESID 356 (Q): CA 59.180 59.180 56.073 3.107 RESID 356 (Q): CB 32.285 32.285 29.186 3.099 RESID 356 (Q): H 8.450 8.450 8.550 -0.100 RESID 357 (G): N 109.428 109.428 109.074 0.354 RESID 357 (G): C 176.461 176.461 172.909 3.552 RESID 357 (G): CA 48.300 48.300 45.173 3.127 RESID 357 (G): H 8.414 8.414 7.413 1.001 RESID 358 (N): N 118.464 118.464 117.124 1.340 RESID 358 (N): HA 4.698 4.698 4.603 0.095 RESID 358 (N): C 173.888 173.888 175.212 -1.324 RESID 358 (N): CA 56.157 56.157 53.240 2.917 RESID 358 (N): CB 41.813 41.813 38.328 3.485 RESID 358 (N): H 8.286 8.286 8.325 -0.039 RESID 359 (M): N 120.935 120.935 120.021 0.914 RESID 359 (M): HA 4.443 4.443 4.375 0.068 RESID 359 (M): C 175.249 175.249 176.604 -1.355 RESID 359 (M): CA 58.608 58.608 57.500 1.108 RESID 359 (M): CB 35.633 35.633 33.092 2.541 RESID 359 (M): H 8.335 8.335 8.168 0.167 N HA C CA CB H RESID 314 (G): 1.547 ----- 3.482 3.700 ----- 0.402 RESID 315 (A): 0.126 -0.528 -2.621 3.952 3.197 -0.165 RESID 316 (F): -6.868 -0.191 3.104 1.983 1.361 -0.183 RESID 317 (S): -1.502 -0.011 1.734 2.701 5.403 -0.278 RESID 318 (I): 0.479 -0.371 -0.427 4.153 0.795 0.465 RESID 319 (N): 0.825 -0.241 0.414 2.657 -3.513 0.010 RESID 320 (P): ----- ----- ----- 5.412 2.520 ----- RESID 321 (A): -7.360 0.283 -1.454 2.281 3.159 -0.734 RESID 322 (M): -0.114 0.219 1.502 0.650 3.173 -0.296 RESID 323 (M): 1.517 0.184 -0.446 1.869 3.736 0.326 RESID 324 (A): 2.229 0.335 -2.021 ----- 3.319 0.741 RESID 325 (A): ----- ----- ----- 2.018 3.203 ----- RESID 326 (A): 1.154 0.240 -0.228 1.008 3.982 -0.086 RESID 327 (Q): -0.949 0.900 1.487 1.562 3.487 0.069 RESID 328 (A): 3.961 0.008 -5.194 2.371 3.146 0.631 RESID 329 (A): -0.364 0.041 -0.309 2.193 2.937 0.556 RESID 330 (L): -0.377 0.012 1.181 3.573 3.688 -0.948 RESID 331 (Q): 0.675 0.025 0.153 0.383 3.404 0.657 RESID 332 (S): 0.086 0.152 0.490 1.169 3.463 0.153 RESID 333 (S): 1.024 -0.080 -0.801 2.159 2.561 -0.015 RESID 334 (W): -2.423 -0.411 -3.510 1.021 1.505 -0.638 RESID 335 (G): 1.367 ----- 2.058 1.517 ----- 0.506 RESID 336 (M): -0.348 0.390 -5.571 2.578 2.769 0.313 RESID 337 (M): 0.970 0.213 -1.129 -0.404 3.469 0.729 RESID 338 (G): 2.622 ----- 0.740 1.707 ----- 0.526 RESID 339 (M): -1.946 0.142 -4.137 1.863 4.442 0.518 RESID 340 (L): 1.057 -0.106 -1.863 0.947 3.652 -0.393 RESID 341 (A): 4.130 0.202 -2.540 1.051 4.009 0.160 RESID 342 (S): -1.112 0.141 2.043 0.618 3.529 -0.137 RESID 343 (Q): 3.994 0.360 -0.502 0.074 3.192 0.643 RESID 344 (Q): 6.212 0.242 0.081 2.292 9.461 0.396 RESID 345 (N): 2.170 0.220 -2.862 0.764 3.235 0.626 RESID 346 (Q): 3.572 0.082 -1.057 1.853 3.602 -0.041 RESID 347 (S): 1.298 -0.168 1.094 4.075 3.523 0.610 RESID 348 (G): -2.383 ----- 1.261 1.543 ----- -0.413 RESID 349 (P): ----- ----- ----- 3.135 4.762 ----- RESID 350 (S): -2.461 0.096 1.720 2.778 2.962 0.064 RESID 351 (G): -1.293 ----- 1.391 3.238 ----- -0.259 RESID 353 (N): ----- ----- ----- 2.450 3.676 ----- RESID 354 (Q): -4.103 0.306 0.967 2.565 5.055 -0.046 RESID 355 (N): 2.960 0.184 0.854 2.383 3.261 0.372 RESID 356 (Q): 0.909 0.344 -0.663 3.107 3.099 -0.100 RESID 357 (G): 0.354 ----- 3.552 3.127 ----- 1.001 RESID 358 (N): 1.340 0.095 -1.324 2.917 3.485 -0.039 RESID 359 (M): 0.914 0.068 -1.355 1.108 2.541 0.167 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 41 Average Difference: -0.339 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 42 Average Difference: -0.108 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.144 ppm Count: 41 Average Difference: 0.261 +/- 2.154 ppm DATA CS_STAT_INFO CA RMS: 2.444 ppm Count: 44 Average Difference: -2.139 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 3.674 ppm Count: 40 Average Difference: -3.263 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 41 Average Difference: -0.143 +/- 0.442 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 313 (F): CB 42.306 42.306 39.334 2.971 RESID 314 (G): N 110.134 110.134 113.038 -2.904 RESID 314 (G): C 176.383 176.383 172.736 3.647 RESID 314 (G): CA 48.363 48.363 44.917 3.446 RESID 314 (G): H 8.326 8.326 7.848 0.478 RESID 315 (A): N 123.607 123.607 125.108 -1.501 RESID 315 (A): HA 4.230 4.230 4.321 -0.091 RESID 315 (A): C 173.890 173.890 176.773 -2.883 RESID 315 (A): CA 55.926 55.926 53.031 2.895 RESID 315 (A): CB 22.105 22.105 18.744 3.361 RESID 315 (A): H 8.024 8.024 8.424 -0.400 RESID 316 (F): N 117.840 117.840 116.615 1.225 RESID 316 (F): HA 4.434 4.434 4.706 -0.272 RESID 316 (F): C 179.382 179.382 175.796 3.586 RESID 316 (F): CA 60.501 60.501 56.243 4.258 RESID 316 (F): CB 42.044 42.044 38.795 3.249 RESID 316 (F): H 8.280 8.280 7.894 0.386 RESID 317 (S): N 116.780 116.780 119.929 -3.149 RESID 317 (S): HA 4.431 4.431 4.520 -0.089 RESID 317 (S): C 175.605 175.605 174.258 1.347 RESID 317 (S): CA 61.071 61.071 58.523 2.548 RESID 317 (S): CB 66.969 66.969 62.502 4.467 RESID 317 (S): H 8.034 8.034 8.235 -0.201 RESID 318 (I): N 121.594 121.594 121.779 -0.185 RESID 318 (I): HA 4.167 4.167 3.853 0.314 RESID 318 (I): C 173.954 173.954 175.906 -1.952 RESID 318 (I): CA 63.922 63.922 60.930 2.992 RESID 318 (I): CB 41.892 41.892 35.496 6.396 RESID 318 (I): H 8.031 8.031 8.242 -0.211 RESID 319 (N): N 123.586 123.586 125.988 -2.402 RESID 319 (N): HA 4.735 4.735 4.595 0.140 RESID 319 (N): C 173.855 173.855 175.014 -1.159 RESID 319 (N): CA 53.972 53.972 57.394 -3.422 RESID 319 (N): CB 35.449 35.449 37.357 -1.908 RESID 319 (N): H 8.408 8.408 8.967 -0.559 RESID 320 (P): CA 67.571 67.571 65.598 1.973 RESID 320 (P): CB 35.082 35.082 31.172 3.910 RESID 321 (A): N 121.383 121.383 120.426 0.957 RESID 321 (A): HA 4.239 4.239 4.101 0.138 RESID 321 (A): C 177.896 177.896 179.829 -1.933 RESID 321 (A): CA 56.833 56.833 55.096 1.737 RESID 321 (A): CB 21.585 21.585 18.056 3.529 RESID 321 (A): H 8.148 8.148 7.706 0.442 RESID 322 (M): N 118.252 118.252 119.007 -0.755 RESID 322 (M): HA 4.350 4.350 4.229 0.121 RESID 322 (M): C 179.410 179.410 178.237 1.173 RESID 322 (M): CA 59.311 59.311 57.627 1.684 RESID 322 (M): CB 35.574 35.574 32.198 3.376 RESID 322 (M): H 7.983 7.983 7.419 0.564 RESID 323 (M): N 120.345 120.345 117.602 2.743 RESID 323 (M): HA 4.295 4.295 4.109 0.186 RESID 323 (M): C 177.516 177.516 178.641 -1.125 RESID 323 (M): CA 59.775 59.775 57.534 2.241 RESID 323 (M): CB 35.531 35.531 30.899 4.632 RESID 323 (M): H 7.994 7.994 8.184 -0.190 RESID 324 (A): N 123.529 123.529 121.834 1.695 RESID 324 (A): HA 4.316 4.316 4.078 0.238 RESID 324 (A): C 177.132 177.132 179.338 -2.206 RESID 324 (A): CB 21.498 21.498 18.050 3.448 RESID 324 (A): H 8.173 8.173 8.066 0.107 RESID 325 (A): CA 56.587 56.587 54.727 1.860 RESID 325 (A): CB 21.637 21.637 18.351 3.286 RESID 326 (A): N 122.142 122.142 121.201 0.941 RESID 326 (A): HA 4.210 4.210 3.910 0.300 RESID 326 (A): C 179.151 179.151 179.429 -0.278 RESID 326 (A): CA 55.630 55.630 55.026 0.604 RESID 326 (A): CB 21.996 21.996 18.103 3.893 RESID 326 (A): H 8.063 8.063 8.264 -0.201 RESID 327 (Q): N 118.353 118.353 119.333 -0.980 RESID 327 (Q): HA 4.623 4.623 3.985 0.638 RESID 327 (Q): C 179.050 179.050 178.328 0.722 RESID 327 (Q): CA 60.382 60.382 58.639 1.743 RESID 327 (Q): CB 31.995 31.995 28.490 3.505 RESID 327 (Q): H 8.078 8.078 8.031 0.047 RESID 328 (A): N 123.056 123.056 119.827 3.229 RESID 328 (A): HA 4.195 4.195 4.153 0.042 RESID 328 (A): C 174.726 174.726 179.970 -5.244 RESID 328 (A): CA 56.706 56.706 54.571 2.135 RESID 328 (A): CB 21.624 21.624 18.451 3.173 RESID 328 (A): H 8.063 8.063 7.919 0.144 RESID 329 (A): N 121.249 121.249 121.680 -0.431 RESID 329 (A): HA 4.203 4.203 4.263 -0.060 RESID 329 (A): C 178.806 178.806 179.687 -0.881 RESID 329 (A): CA 56.201 56.201 54.276 1.925 RESID 329 (A): CB 21.743 21.743 18.710 3.033 RESID 329 (A): H 7.939 7.939 7.557 0.382 RESID 330 (L): N 119.911 119.911 119.345 0.566 RESID 330 (L): HA 4.212 4.212 4.167 0.045 RESID 330 (L): C 178.736 178.736 177.896 0.840 RESID 330 (L): CA 58.842 58.842 55.782 3.060 RESID 330 (L): CB 45.027 45.027 41.379 3.648 RESID 330 (L): H 7.848 7.848 8.791 -0.943 RESID 331 (Q): N 120.204 120.204 119.846 0.358 RESID 331 (Q): HA 4.077 4.077 4.068 0.009 RESID 331 (Q): C 178.081 178.081 177.639 0.442 RESID 331 (Q): CA 59.601 59.601 59.001 0.600 RESID 331 (Q): CB 31.851 31.851 28.034 3.817 RESID 331 (Q): H 8.297 8.297 7.763 0.534 RESID 332 (S): N 115.543 115.543 115.266 0.277 RESID 332 (S): HA 4.388 4.388 4.163 0.225 RESID 332 (S): C 176.714 176.714 176.245 0.469 RESID 332 (S): CA 62.068 62.068 60.786 1.282 RESID 332 (S): CB 66.629 66.629 62.936 3.693 RESID 332 (S): H 8.127 8.127 7.722 0.405 RESID 333 (S): N 117.331 117.331 117.123 0.208 RESID 333 (S): HA 4.413 4.413 4.388 0.025 RESID 333 (S): C 175.040 175.040 175.952 -0.912 RESID 333 (S): CA 61.761 61.761 60.082 1.679 RESID 333 (S): CB 66.649 66.649 63.846 2.803 RESID 333 (S): H 8.148 8.148 7.983 0.165 RESID 334 (W): N 121.505 121.505 122.495 -0.990 RESID 334 (W): HA 4.301 4.301 4.819 -0.518 RESID 334 (W): C 174.959 174.959 177.320 -2.361 RESID 334 (W): CA 60.288 60.288 59.208 1.080 RESID 334 (W): CB 32.380 32.380 30.813 1.567 RESID 334 (W): H 8.205 8.205 8.676 -0.471 RESID 335 (G): N 109.369 109.369 107.764 1.605 RESID 335 (G): C 177.281 177.281 175.634 1.647 RESID 335 (G): CA 48.541 48.541 47.063 1.478 RESID 335 (G): H 8.196 8.196 7.782 0.414 RESID 336 (M): N 120.906 120.906 121.413 -0.507 RESID 336 (M): HA 4.674 4.674 4.228 0.446 RESID 336 (M): C 171.832 171.832 177.647 -5.815 RESID 336 (M): CA 58.900 58.900 57.045 1.855 RESID 336 (M): CB 35.067 35.067 32.371 2.696 RESID 336 (M): H 8.069 8.069 8.156 -0.087 RESID 337 (M): N 119.830 119.830 118.698 1.132 RESID 337 (M): HA 4.217 4.217 4.080 0.137 RESID 337 (M): C 176.749 176.749 177.925 -1.176 RESID 337 (M): CA 59.109 59.109 59.791 -0.682 RESID 337 (M): CB 35.303 35.303 31.943 3.360 RESID 337 (M): H 8.274 8.274 7.728 0.546 RESID 338 (G): N 109.116 109.116 106.140 2.976 RESID 338 (G): C 177.070 177.070 175.832 1.238 RESID 338 (G): CA 48.621 48.621 46.505 2.116 RESID 338 (G): H 8.280 8.280 7.382 0.898 RESID 339 (M): N 119.722 119.722 121.783 -2.061 RESID 339 (M): HA 4.366 4.366 4.016 0.350 RESID 339 (M): C 174.482 174.482 178.311 -3.829 RESID 339 (M): CA 58.779 58.779 59.023 -0.244 RESID 339 (M): CB 35.789 35.789 32.503 3.286 RESID 339 (M): H 8.061 8.061 7.872 0.189 RESID 340 (L): N 122.376 122.376 120.763 1.613 RESID 340 (L): HA 4.280 4.280 4.034 0.246 RESID 340 (L): C 176.639 176.639 177.986 -1.347 RESID 340 (L): CA 58.514 58.514 57.768 0.746 RESID 340 (L): CB 45.192 45.192 41.585 3.607 RESID 340 (L): H 8.177 8.177 8.582 -0.405 RESID 341 (A): N 124.247 124.247 120.255 3.992 RESID 341 (A): HA 4.253 4.253 4.037 0.216 RESID 341 (A): C 177.647 177.647 179.827 -2.180 RESID 341 (A): CA 56.100 56.100 54.956 1.145 RESID 341 (A): CB 21.986 21.986 18.204 3.782 RESID 341 (A): H 8.229 8.229 7.645 0.584 RESID 342 (S): N 113.900 113.900 113.570 0.330 RESID 342 (S): HA 4.360 4.360 4.252 0.108 RESID 342 (S): C 178.248 178.248 176.516 1.732 RESID 342 (S): CA 61.773 61.773 60.729 1.044 RESID 342 (S): CB 66.710 66.710 63.240 3.470 RESID 342 (S): H 8.111 8.111 8.170 -0.059 RESID 343 (Q): N 122.499 122.499 120.111 2.388 RESID 343 (Q): HA 4.606 4.606 4.197 0.409 RESID 343 (Q): C 174.802 174.802 175.086 -0.284 RESID 343 (Q): CA 56.627 56.627 56.243 0.384 RESID 343 (Q): CB 32.227 32.227 29.212 3.015 RESID 343 (Q): H 8.068 8.068 7.491 0.577 RESID 344 (Q): N 120.422 120.422 115.286 5.136 RESID 344 (Q): HA 4.284 4.284 4.021 0.263 RESID 344 (Q): C 176.182 176.182 175.939 0.243 RESID 344 (Q): CA 58.819 58.819 56.252 2.567 RESID 344 (Q): CB 35.260 35.260 26.197 9.063 RESID 344 (Q): H 8.242 8.242 7.509 0.733 RESID 345 (N): N 119.880 119.880 119.482 0.398 RESID 345 (N): HA 4.641 4.641 4.393 0.248 RESID 345 (N): C 173.214 173.214 177.018 -3.804 RESID 345 (N): CA 56.133 56.133 55.797 0.336 RESID 345 (N): CB 41.774 41.774 38.602 3.172 RESID 345 (N): H 8.340 8.340 8.403 -0.063 RESID 346 (Q): N 120.650 120.650 118.073 2.577 RESID 346 (Q): HA 4.284 4.284 4.144 0.140 RESID 346 (Q): C 175.249 175.249 176.481 -1.232 RESID 346 (Q): CA 59.103 59.103 57.952 1.151 RESID 346 (Q): CB 32.401 32.401 28.269 4.132 RESID 346 (Q): H 8.352 8.352 8.508 -0.156 RESID 347 (S): N 116.805 116.805 114.142 2.663 RESID 347 (S): HA 4.482 4.482 4.722 -0.240 RESID 347 (S): C 175.982 175.982 174.931 1.051 RESID 347 (S): CA 61.422 61.422 57.335 4.087 RESID 347 (S): CB 66.988 66.988 63.611 3.377 RESID 347 (S): H 8.352 8.352 7.578 0.774 RESID 348 (G): N 110.614 110.614 111.290 -0.676 RESID 348 (G): C 174.517 174.517 173.129 1.388 RESID 348 (G): CA 47.586 47.586 45.521 2.065 RESID 348 (G): H 8.208 8.208 7.548 0.660 RESID 349 (P): CA 66.296 66.296 62.819 3.477 RESID 349 (P): CB 35.169 35.169 32.449 2.720 RESID 350 (S): N 116.010 116.010 115.869 0.141 RESID 350 (S): HA 4.419 4.419 4.317 0.102 RESID 350 (S): C 177.459 177.459 175.350 2.109 RESID 350 (S): CA 61.444 61.444 59.057 2.387 RESID 350 (S): CB 66.886 66.886 63.368 3.518 RESID 350 (S): H 8.473 8.473 8.329 0.144 RESID 351 (G): N 110.385 110.385 109.916 0.469 RESID 351 (G): C 175.162 175.162 173.426 1.736 RESID 351 (G): CA 48.268 48.268 44.260 4.008 RESID 351 (G): H 8.336 8.336 7.707 0.629 RESID 353 (N): CA 56.343 56.343 54.366 1.977 RESID 353 (N): CB 41.666 41.666 37.745 3.921 RESID 354 (Q): N 120.251 120.251 119.985 0.266 RESID 354 (Q): HA 4.290 4.290 4.560 -0.270 RESID 354 (Q): C 175.284 175.284 175.237 0.047 RESID 354 (Q): CA 59.104 59.104 54.904 4.200 RESID 354 (Q): CB 32.391 32.391 31.423 0.968 RESID 354 (Q): H 8.371 8.371 8.012 0.359 RESID 355 (N): N 119.325 119.325 119.410 -0.085 RESID 355 (N): HA 4.671 4.671 4.559 0.112 RESID 355 (N): C 175.877 175.877 175.224 0.653 RESID 355 (N): CA 56.462 56.462 54.104 2.358 RESID 355 (N): CB 41.778 41.778 38.857 2.921 RESID 355 (N): H 8.436 8.436 8.546 -0.110 RESID 356 (Q): N 119.200 119.200 119.574 -0.374 RESID 356 (Q): HA 4.678 4.678 4.559 0.119 RESID 356 (Q): C 175.172 175.172 174.713 0.459 RESID 356 (Q): CA 59.180 59.180 55.713 3.467 RESID 356 (Q): CB 32.285 32.285 28.879 3.406 RESID 356 (Q): H 8.450 8.450 7.833 0.617 RESID 357 (G): N 109.428 109.428 111.646 -2.218 RESID 357 (G): C 176.461 176.461 173.225 3.236 RESID 357 (G): CA 48.300 48.300 45.185 3.115 RESID 357 (G): H 8.414 8.414 8.362 0.052 RESID 358 (N): N 118.464 118.464 121.646 -3.182 RESID 358 (N): HA 4.698 4.698 4.943 -0.245 RESID 358 (N): C 173.888 173.888 175.956 -2.068 RESID 358 (N): CA 56.157 56.157 53.501 2.656 RESID 358 (N): CB 41.813 41.813 38.641 3.172 RESID 358 (N): H 8.286 8.286 8.280 0.006 RESID 359 (M): N 120.935 120.935 121.605 -0.670 RESID 359 (M): HA 4.443 4.443 4.039 0.404 RESID 359 (M): C 175.249 175.249 175.466 -0.217 RESID 359 (M): CA 58.608 58.608 57.289 1.319 RESID 359 (M): CB 35.633 35.633 30.958 4.675 RESID 359 (M): H 8.335 8.335 9.004 -0.669 N HA C CA CB H RESID 314 (G): -2.904 ----- 3.647 3.446 ----- 0.478 RESID 315 (A): -1.501 -0.091 -2.883 2.895 3.361 -0.400 RESID 316 (F): 1.225 -0.272 3.586 4.258 3.249 0.386 RESID 317 (S): -3.149 -0.089 1.347 2.548 4.467 -0.201 RESID 318 (I): -0.185 0.314 -1.952 2.992 6.396 -0.211 RESID 319 (N): -2.402 0.140 -1.159 -3.422 -1.908 -0.559 RESID 320 (P): ----- ----- ----- 1.973 3.910 ----- RESID 321 (A): 0.957 0.138 -1.933 1.737 3.529 0.442 RESID 322 (M): -0.755 0.121 1.173 1.684 3.376 0.564 RESID 323 (M): 2.743 0.186 -1.125 2.241 4.632 -0.190 RESID 324 (A): 1.695 0.238 -2.206 ----- 3.448 0.107 RESID 325 (A): ----- ----- ----- 1.860 3.286 ----- RESID 326 (A): 0.941 0.300 -0.278 0.604 3.893 -0.201 RESID 327 (Q): -0.980 0.638 0.722 1.743 3.505 0.047 RESID 328 (A): 3.229 0.042 -5.244 2.135 3.173 0.144 RESID 329 (A): -0.431 -0.060 -0.881 1.925 3.033 0.382 RESID 330 (L): 0.566 0.045 0.840 3.060 3.648 -0.943 RESID 331 (Q): 0.358 0.009 0.442 0.600 3.817 0.534 RESID 332 (S): 0.277 0.225 0.469 1.282 3.693 0.405 RESID 333 (S): 0.208 0.025 -0.912 1.679 2.803 0.165 RESID 334 (W): -0.990 -0.518 -2.361 1.080 1.567 -0.471 RESID 335 (G): 1.605 ----- 1.647 1.478 ----- 0.414 RESID 336 (M): -0.507 0.446 -5.815 1.855 2.696 -0.087 RESID 337 (M): 1.132 0.137 -1.176 -0.682 3.360 0.546 RESID 338 (G): 2.976 ----- 1.238 2.116 ----- 0.898 RESID 339 (M): -2.061 0.350 -3.829 -0.244 3.286 0.189 RESID 340 (L): 1.613 0.246 -1.347 0.746 3.607 -0.405 RESID 341 (A): 3.992 0.216 -2.180 1.145 3.782 0.584 RESID 342 (S): 0.330 0.108 1.732 1.044 3.470 -0.059 RESID 343 (Q): 2.388 0.409 -0.284 0.384 3.015 0.577 RESID 344 (Q): 5.136 0.263 0.243 2.567 9.063 0.733 RESID 345 (N): 0.398 0.248 -3.804 0.336 3.172 -0.063 RESID 346 (Q): 2.577 0.140 -1.232 1.151 4.132 -0.156 RESID 347 (S): 2.663 -0.240 1.051 4.087 3.377 0.774 RESID 348 (G): -0.676 ----- 1.388 2.065 ----- 0.660 RESID 349 (P): ----- ----- ----- 3.477 2.720 ----- RESID 350 (S): 0.141 0.102 2.109 2.387 3.518 0.144 RESID 351 (G): 0.469 ----- 1.736 4.008 ----- 0.629 RESID 353 (N): ----- ----- ----- 1.977 3.921 ----- RESID 354 (Q): 0.266 -0.270 0.047 4.200 0.968 0.359 RESID 355 (N): -0.085 0.112 0.653 2.358 2.921 -0.110 RESID 356 (Q): -0.374 0.119 0.459 3.467 3.406 0.617 RESID 357 (G): -2.218 ----- 3.236 3.115 ----- 0.052 RESID 358 (N): -3.182 -0.245 -2.068 2.656 3.172 0.006 RESID 359 (M): -0.670 0.404 -0.217 1.319 4.675 -0.669 DATA CS_STAT_INFO N RMS: 1.926 ppm Count: 41 Average Difference: -0.361 +/- 1.915 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 42 Average Difference: -0.113 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 2.180 ppm Count: 41 Average Difference: 0.369 +/- 2.175 ppm DATA CS_STAT_INFO CA RMS: 2.360 ppm Count: 44 Average Difference: -1.894 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 3.754 ppm Count: 40 Average Difference: -3.453 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 41 Average Difference: -0.149 +/- 0.434 ppm