For BMRB entry 19914: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 118.595 -0.169 RESID 307 (V): HA 3.931 3.931 3.847 0.084 RESID 307 (V): CB 32.181 32.181 31.715 0.466 RESID 307 (V): H 7.927 7.927 8.649 -0.722 RESID 308 (D): CB 41.130 41.130 39.663 1.467 RESID 308 (D): H 7.897 7.897 8.568 -0.671 RESID 309 (L): N 117.182 117.182 118.200 -1.018 RESID 309 (L): HA 4.113 4.113 4.101 0.012 RESID 309 (L): CA 55.279 55.279 55.975 -0.696 RESID 309 (L): H 7.493 7.493 7.302 0.191 RESID 310 (Y): N 118.773 118.773 118.622 0.151 RESID 310 (Y): HA 4.538 4.538 4.268 0.270 RESID 310 (Y): CA 57.874 57.874 60.135 -2.261 RESID 310 (Y): CB 37.551 37.551 37.638 -0.087 RESID 310 (Y): H 7.458 7.458 7.799 -0.341 RESID 311 (V): N 118.252 118.252 120.495 -2.243 RESID 311 (V): HA 3.976 3.976 4.349 -0.373 RESID 311 (V): CA 59.373 59.373 59.130 0.242 RESID 311 (V): CB 35.587 35.587 35.359 0.228 RESID 311 (V): H 7.785 7.785 7.777 0.008 RESID 312 (C): N 125.429 125.429 121.125 4.304 RESID 312 (C): HA 3.839 3.839 4.055 -0.216 RESID 312 (C): CA 58.415 58.415 59.255 -0.841 RESID 312 (C): CB 31.585 31.585 26.226 5.359 RESID 312 (C): H 7.531 7.531 8.009 -0.478 RESID 313 (L): N 130.689 130.689 127.881 2.808 RESID 313 (L): HA 3.891 3.891 3.784 0.107 RESID 313 (L): CA 57.173 57.173 57.597 -0.424 RESID 313 (L): CB 42.470 42.470 41.970 0.500 RESID 313 (L): H 8.453 8.453 8.323 0.130 RESID 314 (L): N 118.705 118.705 117.318 1.387 RESID 314 (L): HA 4.504 4.504 4.031 0.473 RESID 314 (L): CA 56.415 56.415 56.824 -0.409 RESID 314 (L): CB 42.668 42.668 41.809 0.859 RESID 314 (L): H 8.521 8.521 7.546 0.975 RESID 315 (C): N 117.143 117.143 117.214 -0.071 RESID 315 (C): HA 5.045 5.045 4.508 0.537 RESID 315 (C): CA 58.541 58.541 60.660 -2.119 RESID 315 (C): CB 31.635 31.635 28.828 2.807 RESID 315 (C): H 8.143 8.143 7.935 0.208 RESID 316 (G): N 112.839 112.839 108.023 4.816 RESID 316 (G): CA 46.276 46.276 45.426 0.850 RESID 316 (G): H 7.936 7.936 8.093 -0.157 RESID 317 (S): N 115.704 115.704 115.178 0.526 RESID 317 (S): HA 4.839 4.839 4.447 0.392 RESID 317 (S): CB 64.609 64.609 63.653 0.956 RESID 317 (S): H 8.546 8.546 8.227 0.319 RESID 318 (G): N 115.910 115.910 109.298 6.612 RESID 318 (G): CA 44.994 44.994 46.080 -1.086 RESID 318 (G): H 9.167 9.167 8.661 0.506 RESID 319 (N): N 117.682 117.682 114.240 3.442 RESID 319 (N): HA 4.599 4.599 4.638 -0.039 RESID 319 (N): CB 38.457 38.457 38.597 -0.140 RESID 319 (N): H 8.113 8.113 8.141 -0.028 RESID 320 (D): N 117.820 117.820 122.297 -4.477 RESID 320 (D): HA 4.320 4.320 4.684 -0.364 RESID 320 (D): CA 56.114 56.114 54.377 1.737 RESID 320 (D): CB 40.355 40.355 39.242 1.113 RESID 320 (D): H 9.087 9.087 8.399 0.688 RESID 321 (E): N 115.267 115.267 122.025 -6.758 RESID 321 (E): HA 3.720 3.720 3.947 -0.228 RESID 321 (E): CA 60.460 60.460 59.189 1.271 RESID 321 (E): H 8.859 8.859 8.258 0.601 RESID 322 (D): N 115.313 115.313 117.369 -2.056 RESID 322 (D): HA 4.298 4.298 4.532 -0.234 RESID 322 (D): CA 54.579 54.579 55.577 -0.998 RESID 322 (D): CB 39.136 39.136 40.798 -1.662 RESID 322 (D): H 9.182 9.182 8.666 0.516 RESID 323 (R): N 118.426 118.426 116.115 2.311 RESID 323 (R): HA 4.314 4.314 4.574 -0.260 RESID 323 (R): CA 54.783 54.783 54.349 0.434 RESID 323 (R): CB 31.199 31.199 31.413 -0.214 RESID 323 (R): H 7.902 7.902 7.591 0.311 RESID 324 (L): N 124.096 124.096 124.661 -0.565 RESID 324 (L): HA 4.096 4.096 4.584 -0.488 RESID 324 (L): CA 53.950 53.950 54.378 -0.428 RESID 324 (L): CB 41.658 41.658 41.313 0.345 RESID 324 (L): H 7.132 7.132 8.251 -1.119 RESID 325 (L): N 125.564 125.564 127.083 -1.519 RESID 325 (L): HA 4.129 4.129 4.661 -0.532 RESID 325 (L): CA 54.405 54.405 53.207 1.198 RESID 325 (L): CB 43.036 43.036 42.793 0.243 RESID 325 (L): H 8.134 8.134 9.112 -0.978 RESID 326 (L): N 118.623 118.623 123.955 -5.332 RESID 326 (L): HA 4.130 4.130 5.164 -1.034 RESID 326 (L): CA 54.580 54.580 53.659 0.921 RESID 326 (L): H 7.684 7.684 8.316 -0.632 RESID 327 (C): N 125.449 125.449 128.329 -2.880 RESID 327 (C): HA 4.595 4.595 4.490 0.105 RESID 327 (C): CA 60.667 60.667 58.991 1.676 RESID 327 (C): CB 30.903 30.903 28.302 2.601 RESID 327 (C): H 8.913 8.913 8.658 0.255 RESID 328 (D): N 129.303 129.303 127.722 1.581 RESID 328 (D): CB 41.512 41.512 40.932 0.580 RESID 328 (D): H 9.432 9.432 8.728 0.704 RESID 329 (G): N 114.897 114.897 107.315 7.582 RESID 329 (G): CA 46.054 46.054 46.793 -0.739 RESID 329 (G): H 10.289 10.289 8.346 1.943 RESID 330 (C): N 121.696 121.696 113.847 7.849 RESID 330 (C): HA 4.850 4.850 4.616 0.234 RESID 330 (C): CB 33.094 33.094 28.425 4.669 RESID 330 (C): H 8.128 8.128 7.948 0.180 RESID 331 (D): HA 4.818 4.818 4.596 0.222 RESID 331 (D): CB 41.377 41.377 41.247 0.130 RESID 332 (D): N 121.279 121.279 120.448 0.831 RESID 332 (D): HA 4.793 4.793 4.914 -0.121 RESID 332 (D): CB 42.346 42.346 42.719 -0.373 RESID 332 (D): H 8.271 8.271 8.876 -0.605 RESID 333 (S): N 112.885 112.885 111.997 0.888 RESID 333 (S): HA 5.880 5.880 5.144 0.736 RESID 333 (S): CA 56.390 56.390 57.425 -1.035 RESID 333 (S): CB 66.089 66.089 65.798 0.291 RESID 333 (S): H 7.819 7.819 8.008 -0.189 RESID 334 (Y): N 119.816 119.816 120.378 -0.562 RESID 334 (Y): HA 5.372 5.372 4.566 0.806 RESID 334 (Y): CA 56.183 56.183 57.738 -1.555 RESID 334 (Y): CB 44.513 44.513 43.617 0.896 RESID 334 (Y): H 8.592 8.592 8.905 -0.313 RESID 335 (H): N 122.340 122.340 119.703 2.637 RESID 335 (H): HA 5.193 5.193 5.134 0.059 RESID 335 (H): CA 58.016 58.016 54.255 3.761 RESID 335 (H): CB 30.573 30.573 31.423 -0.850 RESID 335 (H): H 8.975 8.975 8.733 0.242 RESID 336 (T): N 112.321 112.321 117.807 -5.486 RESID 336 (T): HA 3.569 3.569 3.862 -0.293 RESID 336 (T): CA 64.792 64.792 65.326 -0.534 RESID 336 (T): CB 65.853 65.853 68.699 -2.846 RESID 336 (T): H 8.721 8.721 7.921 0.800 RESID 337 (F): N 110.965 110.965 113.968 -3.003 RESID 337 (F): HA 4.623 4.623 4.752 -0.129 RESID 337 (F): CB 37.698 37.698 37.618 0.080 RESID 337 (F): H 6.503 6.503 7.454 -0.951 RESID 338 (C): N 123.523 123.523 118.704 4.819 RESID 338 (C): HA 4.368 4.368 4.535 -0.167 RESID 338 (C): CA 61.854 61.854 59.973 1.881 RESID 338 (C): CB 31.130 31.130 25.965 5.165 RESID 338 (C): H 7.299 7.299 7.539 -0.240 RESID 339 (L): N 119.082 119.082 120.783 -1.701 RESID 339 (L): HA 3.946 3.946 4.392 -0.446 RESID 339 (L): CA 55.368 55.368 55.853 -0.485 RESID 339 (L): CB 44.141 44.141 42.794 1.347 RESID 339 (L): H 6.423 6.423 7.659 -1.236 RESID 340 (I): N 117.875 117.875 113.490 4.385 RESID 340 (I): HA 4.221 4.221 4.693 -0.472 RESID 340 (I): CA 57.694 57.694 58.062 -0.368 RESID 340 (I): CB 40.082 40.082 38.987 1.095 RESID 340 (I): H 8.037 8.037 7.911 0.126 RESID 341 (P): HA 5.003 5.003 4.475 0.528 RESID 341 (P): CA 62.027 62.027 62.779 -0.752 RESID 341 (P): CB 33.032 33.032 30.903 2.129 RESID 342 (P): HA 4.386 4.386 4.269 0.117 RESID 342 (P): CA 62.874 62.874 63.540 -0.666 RESID 342 (P): CB 32.103 32.103 32.197 -0.094 RESID 343 (L): N 119.708 119.708 123.899 -4.191 RESID 343 (L): HA 4.486 4.486 4.330 0.156 RESID 343 (L): CA 53.310 53.310 54.236 -0.926 RESID 343 (L): CB 43.415 43.415 42.393 1.022 RESID 343 (L): H 7.666 7.666 8.813 -1.147 RESID 344 (H): HA 4.356 4.356 4.278 0.078 RESID 344 (H): CA 57.617 57.617 57.968 -0.351 RESID 344 (H): CB 30.462 30.462 30.111 0.351 RESID 345 (D): N 115.261 115.261 115.880 -0.619 RESID 345 (D): HA 4.794 4.794 4.560 0.234 RESID 345 (D): CB 43.637 43.637 43.366 0.271 RESID 345 (D): H 7.517 7.517 6.645 0.872 RESID 346 (V): N 123.315 123.315 118.177 5.138 RESID 346 (V): HA 3.707 3.707 4.135 -0.428 RESID 346 (V): CA 61.050 61.050 59.422 1.628 RESID 346 (V): CB 32.389 32.389 30.245 2.144 RESID 346 (V): H 8.773 8.773 8.237 0.536 RESID 347 (P): HA 4.351 4.351 4.392 -0.041 RESID 347 (P): CA 62.858 62.858 63.316 -0.458 RESID 347 (P): CB 31.746 31.746 32.208 -0.462 RESID 348 (K): N 121.135 121.135 122.421 -1.286 RESID 348 (K): HA 4.191 4.191 4.207 -0.016 RESID 348 (K): CA 56.833 56.833 56.618 0.215 RESID 348 (K): CB 32.537 32.537 31.287 1.250 RESID 348 (K): H 8.581 8.581 8.596 -0.015 RESID 349 (G): N 108.616 108.616 108.247 0.369 RESID 349 (G): CA 43.970 43.970 44.917 -0.947 RESID 349 (G): H 8.286 8.286 7.623 0.663 RESID 350 (D): N 120.253 120.253 120.763 -0.510 RESID 350 (D): HA 4.638 4.638 4.855 -0.217 RESID 350 (D): CB 41.863 41.863 39.753 2.110 RESID 350 (D): H 8.235 8.235 8.364 -0.129 RESID 351 (W): N 124.443 124.443 123.019 1.424 RESID 351 (W): HA 4.494 4.494 4.819 -0.325 RESID 351 (W): CA 59.903 59.903 57.151 2.752 RESID 351 (W): CB 31.221 31.221 31.026 0.195 RESID 351 (W): H 9.548 9.548 7.549 1.999 RESID 352 (R): N 124.482 124.482 121.097 3.385 RESID 352 (R): HA 4.966 4.966 3.687 1.279 RESID 352 (R): CA 52.486 52.486 53.825 -1.339 RESID 352 (R): CB 33.767 33.767 33.227 0.540 RESID 352 (R): H 6.761 6.761 7.286 -0.525 RESID 353 (C): N 124.884 124.884 119.022 5.862 RESID 353 (C): HA 3.709 3.709 4.918 -1.209 RESID 353 (C): CA 56.662 56.662 55.285 1.377 RESID 353 (C): CB 29.954 29.954 27.430 2.525 RESID 353 (C): H 8.955 8.955 7.902 1.053 RESID 354 (P): HA 3.961 3.961 4.070 -0.109 RESID 354 (P): CA 65.401 65.401 65.295 0.106 RESID 355 (K): N 118.518 118.518 118.677 -0.159 RESID 355 (K): HA 4.053 4.053 3.995 0.058 RESID 355 (K): CA 59.467 59.467 59.309 0.158 RESID 355 (K): CB 32.404 32.404 32.417 -0.013 RESID 355 (K): H 7.769 7.769 7.755 0.014 RESID 356 (C): N 124.003 124.003 115.278 8.725 RESID 356 (C): HA 3.823 3.823 4.342 -0.519 RESID 356 (C): CA 65.005 65.005 60.164 4.841 RESID 356 (C): CB 28.457 28.457 26.162 2.295 RESID 356 (C): H 8.367 8.367 7.494 0.873 RESID 357 (L): N 119.215 119.215 121.819 -2.604 RESID 357 (L): HA 3.935 3.935 3.976 -0.041 RESID 357 (L): CA 55.872 55.872 57.178 -1.306 RESID 357 (L): CB 41.937 41.937 41.326 0.611 RESID 357 (L): H 7.987 7.987 7.338 0.649 RESID 358 (A): N 120.997 120.997 121.011 -0.014 RESID 358 (A): HA 4.190 4.190 4.030 0.160 RESID 358 (A): CA 52.818 52.818 54.562 -1.744 RESID 358 (A): CB 18.606 18.606 18.004 0.602 RESID 358 (A): H 7.336 7.336 8.130 -0.794 RESID 359 (Q): N 117.963 117.963 117.800 0.163 RESID 359 (Q): HA 4.238 4.238 4.030 0.208 RESID 359 (Q): CA 55.666 55.666 57.557 -1.891 RESID 359 (Q): CB 29.482 29.482 28.958 0.524 RESID 359 (Q): H 7.637 7.637 8.004 -0.367 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.467 -0.671 RESID 309 (L): -1.018 0.012 ----- -0.696 ----- 0.191 RESID 310 (Y): 0.151 0.270 ----- -2.261 -0.087 -0.341 RESID 311 (V): -2.243 -0.373 ----- 0.242 0.228 0.008 RESID 312 (C): 4.304 -0.216 ----- -0.841 5.359 -0.478 RESID 313 (L): 2.808 0.107 ----- -0.424 0.500 0.130 RESID 314 (L): 1.387 0.473 ----- -0.409 0.859 0.975 RESID 315 (C): -0.071 0.537 ----- -2.119 2.807 0.208 RESID 316 (G): 4.816 ----- ----- 0.850 ----- -0.157 RESID 317 (S): 0.526 0.392 ----- ----- 0.956 0.319 RESID 318 (G): 6.612 ----- ----- -1.086 ----- 0.506 RESID 319 (N): 3.442 -0.039 ----- ----- -0.140 -0.028 RESID 320 (D): -4.477 -0.364 ----- 1.737 1.113 0.688 RESID 321 (E): -6.758 -0.228 ----- 1.271 ----- 0.601 RESID 322 (D): -2.056 -0.234 ----- -0.998 -1.662 0.516 RESID 323 (R): 2.311 -0.260 ----- 0.434 -0.214 0.311 RESID 324 (L): -0.565 -0.488 ----- -0.428 0.345 -1.119 RESID 325 (L): -1.519 -0.532 ----- 1.198 0.243 -0.978 RESID 326 (L): -5.332 -1.034 ----- 0.921 ----- -0.632 RESID 327 (C): -2.880 0.105 ----- 1.676 2.601 0.255 RESID 328 (D): 1.581 ----- ----- ----- 0.580 0.704 RESID 329 (G): 7.582 ----- ----- -0.739 ----- 1.943 RESID 330 (C): 7.849 0.234 ----- ----- 4.669 0.180 RESID 331 (D): ----- 0.222 ----- ----- 0.130 ----- RESID 332 (D): 0.831 -0.121 ----- ----- -0.373 -0.605 RESID 333 (S): 0.888 0.736 ----- -1.035 0.291 -0.189 RESID 334 (Y): -0.562 0.806 ----- -1.555 0.896 -0.313 RESID 335 (H): 2.637 0.059 ----- 3.761 -0.850 0.242 RESID 336 (T): -5.486 -0.293 ----- -0.534 -2.846 0.800 RESID 337 (F): -3.003 -0.129 ----- ----- 0.080 -0.951 RESID 338 (C): 4.819 -0.167 ----- 1.881 5.165 -0.240 RESID 339 (L): -1.701 -0.446 ----- -0.485 1.347 -1.236 RESID 340 (I): 4.385 -0.472 ----- -0.368 1.095 0.126 RESID 341 (P): ----- 0.528 ----- -0.752 2.129 ----- RESID 342 (P): ----- 0.117 ----- -0.666 -0.094 ----- RESID 343 (L): -4.191 0.156 ----- -0.926 1.022 -1.147 RESID 344 (H): ----- 0.078 ----- -0.351 0.351 ----- RESID 345 (D): -0.619 0.234 ----- ----- 0.271 0.872 RESID 346 (V): 5.138 -0.428 ----- 1.628 2.144 0.536 RESID 347 (P): ----- -0.041 ----- -0.458 -0.462 ----- RESID 348 (K): -1.286 -0.016 ----- 0.215 1.250 -0.015 RESID 349 (G): 0.369 ----- ----- -0.947 ----- 0.663 RESID 350 (D): -0.510 -0.217 ----- ----- 2.110 -0.129 RESID 351 (W): 1.424 -0.325 ----- 2.752 0.195 1.999 RESID 352 (R): 3.385 1.279 ----- -1.339 0.540 -0.525 RESID 353 (C): 5.862 -1.209 ----- 1.377 2.525 1.053 RESID 354 (P): ----- -0.109 ----- 0.106 ----- ----- RESID 355 (K): -0.159 0.058 ----- 0.158 -0.013 0.014 RESID 356 (C): 8.725 -0.519 ----- 4.841 2.295 0.873 RESID 357 (L): -2.604 -0.041 ----- -1.306 0.611 0.649 RESID 358 (A): -0.014 0.160 ----- -1.744 0.602 -0.794 RESID 359 (Q): 0.163 0.208 ----- -1.891 0.524 -0.367 DATA CS_STAT_INFO N RMS: 3.672 ppm Count: 46 Average Difference: -0.756 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 47 Average Difference: 0.031 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 42 Average Difference: -0.016 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 1.784 ppm Count: 45 Average Difference: -0.912 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 47 Average Difference: -0.079 +/- 0.730 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 120.156 -1.730 RESID 307 (V): HA 3.931 3.931 3.978 -0.047 RESID 307 (V): CB 32.181 32.181 31.688 0.493 RESID 307 (V): H 7.927 7.927 8.715 -0.788 RESID 308 (D): CB 41.130 41.130 39.637 1.493 RESID 308 (D): H 7.897 7.897 8.221 -0.324 RESID 309 (L): N 117.182 117.182 118.721 -1.539 RESID 309 (L): HA 4.113 4.113 3.944 0.169 RESID 309 (L): CA 55.279 55.279 56.310 -1.031 RESID 309 (L): H 7.493 7.493 7.023 0.470 RESID 310 (Y): N 118.773 118.773 115.973 2.800 RESID 310 (Y): HA 4.538 4.538 4.397 0.141 RESID 310 (Y): CA 57.874 57.874 57.622 0.252 RESID 310 (Y): CB 37.551 37.551 37.790 -0.239 RESID 310 (Y): H 7.458 7.458 6.348 1.110 RESID 311 (V): N 118.252 118.252 117.075 1.177 RESID 311 (V): HA 3.976 3.976 4.293 -0.317 RESID 311 (V): CA 59.373 59.373 59.660 -0.287 RESID 311 (V): CB 35.587 35.587 35.250 0.337 RESID 311 (V): H 7.785 7.785 7.736 0.049 RESID 312 (C): N 125.429 125.429 120.020 5.409 RESID 312 (C): HA 3.839 3.839 4.044 -0.205 RESID 312 (C): CA 58.415 58.415 58.950 -0.535 RESID 312 (C): CB 31.585 31.585 25.853 5.732 RESID 312 (C): H 7.531 7.531 8.154 -0.623 RESID 313 (L): N 130.689 130.689 128.011 2.678 RESID 313 (L): HA 3.891 3.891 3.814 0.077 RESID 313 (L): CA 57.173 57.173 57.702 -0.529 RESID 313 (L): CB 42.470 42.470 41.821 0.649 RESID 313 (L): H 8.453 8.453 8.026 0.427 RESID 314 (L): N 118.705 118.705 117.486 1.219 RESID 314 (L): HA 4.504 4.504 4.062 0.442 RESID 314 (L): CA 56.415 56.415 56.890 -0.475 RESID 314 (L): CB 42.668 42.668 41.811 0.857 RESID 314 (L): H 8.521 8.521 7.641 0.880 RESID 315 (C): N 117.143 117.143 116.813 0.330 RESID 315 (C): HA 5.045 5.045 4.513 0.532 RESID 315 (C): CA 58.541 58.541 60.621 -2.080 RESID 315 (C): CB 31.635 31.635 29.055 2.580 RESID 315 (C): H 8.143 8.143 7.953 0.190 RESID 316 (G): N 112.839 112.839 107.716 5.123 RESID 316 (G): CA 46.276 46.276 45.599 0.677 RESID 316 (G): H 7.936 7.936 8.504 -0.568 RESID 317 (S): N 115.704 115.704 115.391 0.313 RESID 317 (S): HA 4.839 4.839 4.468 0.371 RESID 317 (S): CB 64.609 64.609 63.505 1.104 RESID 317 (S): H 8.546 8.546 8.136 0.410 RESID 318 (G): N 115.910 115.910 109.312 6.598 RESID 318 (G): CA 44.994 44.994 45.807 -0.813 RESID 318 (G): H 9.167 9.167 8.700 0.467 RESID 319 (N): N 117.682 117.682 113.847 3.835 RESID 319 (N): HA 4.599 4.599 4.587 0.012 RESID 319 (N): CB 38.457 38.457 38.682 -0.225 RESID 319 (N): H 8.113 8.113 8.143 -0.030 RESID 320 (D): N 117.820 117.820 121.981 -4.161 RESID 320 (D): HA 4.320 4.320 4.643 -0.323 RESID 320 (D): CA 56.114 56.114 53.587 2.527 RESID 320 (D): CB 40.355 40.355 40.406 -0.051 RESID 320 (D): H 9.087 9.087 8.139 0.948 RESID 321 (E): N 115.267 115.267 124.767 -9.500 RESID 321 (E): HA 3.720 3.720 3.970 -0.250 RESID 321 (E): CA 60.460 60.460 59.178 1.282 RESID 321 (E): H 8.859 8.859 8.337 0.522 RESID 322 (D): N 115.313 115.313 117.018 -1.705 RESID 322 (D): HA 4.298 4.298 4.512 -0.214 RESID 322 (D): CA 54.579 54.579 55.978 -1.399 RESID 322 (D): CB 39.136 39.136 40.923 -1.788 RESID 322 (D): H 9.182 9.182 8.315 0.867 RESID 323 (R): N 118.426 118.426 116.595 1.831 RESID 323 (R): HA 4.314 4.314 4.524 -0.210 RESID 323 (R): CA 54.783 54.783 54.901 -0.117 RESID 323 (R): CB 31.199 31.199 31.509 -0.310 RESID 323 (R): H 7.902 7.902 7.683 0.219 RESID 324 (L): N 124.096 124.096 124.120 -0.024 RESID 324 (L): HA 4.096 4.096 4.490 -0.394 RESID 324 (L): CA 53.950 53.950 54.832 -0.882 RESID 324 (L): CB 41.658 41.658 42.285 -0.627 RESID 324 (L): H 7.132 7.132 8.360 -1.228 RESID 325 (L): N 125.564 125.564 126.712 -1.148 RESID 325 (L): HA 4.129 4.129 4.692 -0.563 RESID 325 (L): CA 54.405 54.405 53.068 1.337 RESID 325 (L): CB 43.036 43.036 42.774 0.262 RESID 325 (L): H 8.134 8.134 9.085 -0.951 RESID 326 (L): N 118.623 118.623 124.085 -5.462 RESID 326 (L): HA 4.130 4.130 5.147 -1.017 RESID 326 (L): CA 54.580 54.580 53.723 0.857 RESID 326 (L): H 7.684 7.684 8.335 -0.651 RESID 327 (C): N 125.449 125.449 127.374 -1.925 RESID 327 (C): HA 4.595 4.595 4.592 0.003 RESID 327 (C): CA 60.667 60.667 57.940 2.727 RESID 327 (C): CB 30.903 30.903 28.497 2.406 RESID 327 (C): H 8.913 8.913 8.532 0.381 RESID 328 (D): N 129.303 129.303 128.337 0.966 RESID 328 (D): CB 41.512 41.512 40.889 0.623 RESID 328 (D): H 9.432 9.432 8.808 0.624 RESID 329 (G): N 114.897 114.897 107.683 7.214 RESID 329 (G): CA 46.054 46.054 46.667 -0.613 RESID 329 (G): H 10.289 10.289 8.350 1.939 RESID 330 (C): N 121.696 121.696 113.960 7.736 RESID 330 (C): HA 4.850 4.850 4.573 0.277 RESID 330 (C): CB 33.094 33.094 28.382 4.712 RESID 330 (C): H 8.128 8.128 7.957 0.171 RESID 331 (D): HA 4.818 4.818 4.538 0.280 RESID 331 (D): CB 41.377 41.377 41.214 0.163 RESID 332 (D): N 121.279 121.279 121.074 0.205 RESID 332 (D): HA 4.793 4.793 4.613 0.180 RESID 332 (D): CB 42.346 42.346 42.446 -0.100 RESID 332 (D): H 8.271 8.271 8.798 -0.527 RESID 333 (S): N 112.885 112.885 112.818 0.067 RESID 333 (S): HA 5.880 5.880 5.039 0.841 RESID 333 (S): CA 56.390 56.390 57.851 -1.461 RESID 333 (S): CB 66.089 66.089 65.660 0.429 RESID 333 (S): H 7.819 7.819 8.051 -0.232 RESID 334 (Y): N 119.816 119.816 120.503 -0.687 RESID 334 (Y): HA 5.372 5.372 4.547 0.825 RESID 334 (Y): CA 56.183 56.183 57.520 -1.337 RESID 334 (Y): CB 44.513 44.513 43.460 1.053 RESID 334 (Y): H 8.592 8.592 8.730 -0.138 RESID 335 (H): N 122.340 122.340 120.034 2.306 RESID 335 (H): HA 5.193 5.193 5.043 0.150 RESID 335 (H): CA 58.016 58.016 54.535 3.481 RESID 335 (H): CB 30.573 30.573 31.174 -0.601 RESID 335 (H): H 8.975 8.975 8.776 0.199 RESID 336 (T): N 112.321 112.321 117.692 -5.371 RESID 336 (T): HA 3.569 3.569 3.871 -0.302 RESID 336 (T): CA 64.792 64.792 65.289 -0.497 RESID 336 (T): CB 65.853 65.853 68.677 -2.824 RESID 336 (T): H 8.721 8.721 7.927 0.794 RESID 337 (F): N 110.965 110.965 112.666 -1.701 RESID 337 (F): HA 4.623 4.623 4.764 -0.141 RESID 337 (F): CB 37.698 37.698 37.386 0.312 RESID 337 (F): H 6.503 6.503 7.475 -0.972 RESID 338 (C): N 123.523 123.523 119.035 4.488 RESID 338 (C): HA 4.368 4.368 4.551 -0.183 RESID 338 (C): CA 61.854 61.854 59.852 2.002 RESID 338 (C): CB 31.130 31.130 26.403 4.727 RESID 338 (C): H 7.299 7.299 7.128 0.171 RESID 339 (L): N 119.082 119.082 120.412 -1.330 RESID 339 (L): HA 3.946 3.946 4.380 -0.434 RESID 339 (L): CA 55.368 55.368 55.876 -0.508 RESID 339 (L): CB 44.141 44.141 42.778 1.363 RESID 339 (L): H 6.423 6.423 7.570 -1.147 RESID 340 (I): N 117.875 117.875 116.551 1.324 RESID 340 (I): HA 4.221 4.221 4.527 -0.306 RESID 340 (I): CA 57.694 57.694 57.945 -0.251 RESID 340 (I): CB 40.082 40.082 40.586 -0.504 RESID 340 (I): H 8.037 8.037 7.990 0.047 RESID 341 (P): HA 5.003 5.003 4.440 0.563 RESID 341 (P): CA 62.027 62.027 62.600 -0.573 RESID 341 (P): CB 33.032 33.032 30.925 2.107 RESID 342 (P): HA 4.386 4.386 4.263 0.123 RESID 342 (P): CA 62.874 62.874 63.579 -0.705 RESID 342 (P): CB 32.103 32.103 32.191 -0.088 RESID 343 (L): N 119.708 119.708 124.386 -4.678 RESID 343 (L): HA 4.486 4.486 4.286 0.200 RESID 343 (L): CA 53.310 53.310 54.217 -0.907 RESID 343 (L): CB 43.415 43.415 42.343 1.072 RESID 343 (L): H 7.666 7.666 8.872 -1.206 RESID 344 (H): HA 4.356 4.356 4.262 0.094 RESID 344 (H): CA 57.617 57.617 57.997 -0.380 RESID 344 (H): CB 30.462 30.462 30.115 0.347 RESID 345 (D): N 115.261 115.261 117.365 -2.104 RESID 345 (D): HA 4.794 4.794 4.539 0.255 RESID 345 (D): CB 43.637 43.637 43.406 0.231 RESID 345 (D): H 7.517 7.517 6.716 0.801 RESID 346 (V): N 123.315 123.315 122.392 0.923 RESID 346 (V): HA 3.707 3.707 3.936 -0.229 RESID 346 (V): CA 61.050 61.050 60.418 0.632 RESID 346 (V): CB 32.389 32.389 31.779 0.610 RESID 346 (V): H 8.773 8.773 8.269 0.504 RESID 347 (P): HA 4.351 4.351 4.392 -0.041 RESID 347 (P): CA 62.858 62.858 63.127 -0.269 RESID 347 (P): CB 31.746 31.746 32.329 -0.583 RESID 348 (K): N 121.135 121.135 121.243 -0.108 RESID 348 (K): HA 4.191 4.191 4.215 -0.024 RESID 348 (K): CA 56.833 56.833 56.819 0.014 RESID 348 (K): CB 32.537 32.537 31.801 0.736 RESID 348 (K): H 8.581 8.581 8.527 0.054 RESID 349 (G): N 108.616 108.616 108.064 0.552 RESID 349 (G): CA 43.970 43.970 44.950 -0.980 RESID 349 (G): H 8.286 8.286 8.021 0.265 RESID 350 (D): N 120.253 120.253 120.891 -0.638 RESID 350 (D): HA 4.638 4.638 4.850 -0.212 RESID 350 (D): CB 41.863 41.863 39.696 2.167 RESID 350 (D): H 8.235 8.235 8.371 -0.136 RESID 351 (W): N 124.443 124.443 122.945 1.498 RESID 351 (W): HA 4.494 4.494 4.787 -0.293 RESID 351 (W): CA 59.903 59.903 57.275 2.628 RESID 351 (W): CB 31.221 31.221 30.962 0.259 RESID 351 (W): H 9.548 9.548 7.542 2.006 RESID 352 (R): N 124.482 124.482 121.947 2.535 RESID 352 (R): HA 4.966 4.966 3.769 1.197 RESID 352 (R): CA 52.486 52.486 53.959 -1.473 RESID 352 (R): CB 33.767 33.767 33.253 0.514 RESID 352 (R): H 6.761 6.761 7.483 -0.722 RESID 353 (C): N 124.884 124.884 118.977 5.907 RESID 353 (C): HA 3.709 3.709 4.613 -0.904 RESID 353 (C): CA 56.662 56.662 55.784 0.878 RESID 353 (C): CB 29.954 29.954 26.578 3.376 RESID 353 (C): H 8.955 8.955 8.025 0.930 RESID 354 (P): HA 3.961 3.961 4.079 -0.118 RESID 354 (P): CA 65.401 65.401 65.378 0.023 RESID 355 (K): N 118.518 118.518 118.758 -0.240 RESID 355 (K): HA 4.053 4.053 3.990 0.063 RESID 355 (K): CA 59.467 59.467 59.070 0.397 RESID 355 (K): CB 32.404 32.404 32.202 0.202 RESID 355 (K): H 7.769 7.769 7.757 0.012 RESID 356 (C): N 124.003 124.003 116.749 7.254 RESID 356 (C): HA 3.823 3.823 4.043 -0.220 RESID 356 (C): CA 65.005 65.005 62.618 2.387 RESID 356 (C): CB 28.457 28.457 26.020 2.437 RESID 356 (C): H 8.367 8.367 7.378 0.989 RESID 357 (L): N 119.215 119.215 119.342 -0.127 RESID 357 (L): HA 3.935 3.935 4.031 -0.096 RESID 357 (L): CA 55.872 55.872 57.042 -1.170 RESID 357 (L): CB 41.937 41.937 41.521 0.416 RESID 357 (L): H 7.987 7.987 7.373 0.614 RESID 358 (A): N 120.997 120.997 121.526 -0.529 RESID 358 (A): HA 4.190 4.190 3.998 0.192 RESID 358 (A): CA 52.818 52.818 54.355 -1.537 RESID 358 (A): CB 18.606 18.606 18.290 0.316 RESID 358 (A): H 7.336 7.336 7.924 -0.588 RESID 359 (Q): N 117.963 117.963 118.085 -0.122 RESID 359 (Q): HA 4.238 4.238 4.010 0.228 RESID 359 (Q): CA 55.666 55.666 57.135 -1.469 RESID 359 (Q): CB 29.482 29.482 28.859 0.623 RESID 359 (Q): H 7.637 7.637 7.848 -0.211 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.493 -0.324 RESID 309 (L): -1.539 0.169 ----- -1.031 ----- 0.470 RESID 310 (Y): 2.800 0.141 ----- 0.252 -0.239 1.110 RESID 311 (V): 1.177 -0.317 ----- -0.287 0.337 0.049 RESID 312 (C): 5.409 -0.205 ----- -0.535 5.732 -0.623 RESID 313 (L): 2.678 0.077 ----- -0.529 0.649 0.427 RESID 314 (L): 1.219 0.442 ----- -0.475 0.857 0.880 RESID 315 (C): 0.330 0.532 ----- -2.080 2.580 0.190 RESID 316 (G): 5.123 ----- ----- 0.677 ----- -0.568 RESID 317 (S): 0.313 0.371 ----- ----- 1.104 0.410 RESID 318 (G): 6.598 ----- ----- -0.813 ----- 0.467 RESID 319 (N): 3.835 0.012 ----- ----- -0.225 -0.030 RESID 320 (D): -4.161 -0.323 ----- 2.527 -0.051 0.948 RESID 321 (E): -9.500 -0.250 ----- 1.282 ----- 0.522 RESID 322 (D): -1.705 -0.214 ----- -1.399 -1.788 0.867 RESID 323 (R): 1.831 -0.210 ----- -0.117 -0.310 0.219 RESID 324 (L): -0.024 -0.394 ----- -0.882 -0.627 -1.228 RESID 325 (L): -1.148 -0.563 ----- 1.337 0.262 -0.951 RESID 326 (L): -5.462 -1.017 ----- 0.857 ----- -0.651 RESID 327 (C): -1.925 0.003 ----- 2.727 2.406 0.381 RESID 328 (D): 0.966 ----- ----- ----- 0.623 0.624 RESID 329 (G): 7.214 ----- ----- -0.613 ----- 1.939 RESID 330 (C): 7.736 0.277 ----- ----- 4.712 0.171 RESID 331 (D): ----- 0.280 ----- ----- 0.163 ----- RESID 332 (D): 0.205 0.180 ----- ----- -0.100 -0.527 RESID 333 (S): 0.067 0.841 ----- -1.461 0.429 -0.232 RESID 334 (Y): -0.687 0.825 ----- -1.337 1.053 -0.138 RESID 335 (H): 2.306 0.150 ----- 3.481 -0.601 0.199 RESID 336 (T): -5.371 -0.302 ----- -0.497 -2.824 0.794 RESID 337 (F): -1.701 -0.141 ----- ----- 0.312 -0.972 RESID 338 (C): 4.488 -0.183 ----- 2.002 4.727 0.171 RESID 339 (L): -1.330 -0.434 ----- -0.508 1.363 -1.147 RESID 340 (I): 1.324 -0.306 ----- -0.251 -0.504 0.047 RESID 341 (P): ----- 0.563 ----- -0.573 2.107 ----- RESID 342 (P): ----- 0.123 ----- -0.705 -0.088 ----- RESID 343 (L): -4.678 0.200 ----- -0.907 1.072 -1.206 RESID 344 (H): ----- 0.094 ----- -0.380 0.347 ----- RESID 345 (D): -2.104 0.255 ----- ----- 0.231 0.801 RESID 346 (V): 0.923 -0.229 ----- 0.632 0.610 0.504 RESID 347 (P): ----- -0.041 ----- -0.269 -0.583 ----- RESID 348 (K): -0.108 -0.024 ----- 0.014 0.736 0.054 RESID 349 (G): 0.552 ----- ----- -0.980 ----- 0.265 RESID 350 (D): -0.638 -0.212 ----- ----- 2.167 -0.136 RESID 351 (W): 1.498 -0.293 ----- 2.628 0.259 2.006 RESID 352 (R): 2.535 1.197 ----- -1.473 0.514 -0.722 RESID 353 (C): 5.907 -0.904 ----- 0.878 3.376 0.930 RESID 354 (P): ----- -0.118 ----- 0.023 ----- ----- RESID 355 (K): -0.240 0.063 ----- 0.397 0.202 0.012 RESID 356 (C): 7.254 -0.220 ----- 2.387 2.437 0.989 RESID 357 (L): -0.127 -0.096 ----- -1.170 0.416 0.614 RESID 358 (A): -0.529 0.192 ----- -1.537 0.316 -0.588 RESID 359 (Q): -0.122 0.228 ----- -1.469 0.623 -0.211 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 46 Average Difference: -0.640 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 47 Average Difference: -0.004 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 42 Average Difference: 0.004 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.770 ppm Count: 45 Average Difference: -0.817 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 47 Average Difference: -0.128 +/- 0.745 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.202 -0.776 RESID 307 (V): HA 3.931 3.931 3.969 -0.038 RESID 307 (V): CB 32.181 32.181 32.226 -0.045 RESID 307 (V): H 7.927 7.927 8.695 -0.768 RESID 308 (D): CB 41.130 41.130 39.637 1.493 RESID 308 (D): H 7.897 7.897 8.274 -0.377 RESID 309 (L): N 117.182 117.182 118.775 -1.593 RESID 309 (L): HA 4.113 4.113 3.959 0.154 RESID 309 (L): CA 55.279 55.279 56.268 -0.989 RESID 309 (L): H 7.493 7.493 7.026 0.467 RESID 310 (Y): N 118.773 118.773 116.131 2.642 RESID 310 (Y): HA 4.538 4.538 4.383 0.155 RESID 310 (Y): CA 57.874 57.874 57.328 0.547 RESID 310 (Y): CB 37.551 37.551 37.645 -0.094 RESID 310 (Y): H 7.458 7.458 6.414 1.044 RESID 311 (V): N 118.252 118.252 118.174 0.078 RESID 311 (V): HA 3.976 3.976 4.208 -0.232 RESID 311 (V): CA 59.373 59.373 59.217 0.157 RESID 311 (V): CB 35.587 35.587 34.538 1.049 RESID 311 (V): H 7.785 7.785 7.864 -0.079 RESID 312 (C): N 125.429 125.429 120.689 4.740 RESID 312 (C): HA 3.839 3.839 4.094 -0.255 RESID 312 (C): CA 58.415 58.415 58.880 -0.465 RESID 312 (C): CB 31.585 31.585 25.927 5.658 RESID 312 (C): H 7.531 7.531 8.135 -0.604 RESID 313 (L): N 130.689 130.689 127.935 2.754 RESID 313 (L): HA 3.891 3.891 3.795 0.096 RESID 313 (L): CA 57.173 57.173 57.449 -0.276 RESID 313 (L): CB 42.470 42.470 41.852 0.618 RESID 313 (L): H 8.453 8.453 8.158 0.295 RESID 314 (L): N 118.705 118.705 117.324 1.381 RESID 314 (L): HA 4.504 4.504 4.039 0.465 RESID 314 (L): CA 56.415 56.415 56.860 -0.445 RESID 314 (L): CB 42.668 42.668 41.814 0.854 RESID 314 (L): H 8.521 8.521 7.511 1.010 RESID 315 (C): N 117.143 117.143 116.755 0.388 RESID 315 (C): HA 5.045 5.045 4.510 0.535 RESID 315 (C): CA 58.541 58.541 60.619 -2.078 RESID 315 (C): CB 31.635 31.635 29.101 2.534 RESID 315 (C): H 8.143 8.143 7.874 0.269 RESID 316 (G): N 112.839 112.839 107.896 4.943 RESID 316 (G): CA 46.276 46.276 45.555 0.721 RESID 316 (G): H 7.936 7.936 8.489 -0.553 RESID 317 (S): N 115.704 115.704 115.312 0.392 RESID 317 (S): HA 4.839 4.839 4.456 0.383 RESID 317 (S): CB 64.609 64.609 63.606 1.003 RESID 317 (S): H 8.546 8.546 8.219 0.327 RESID 318 (G): N 115.910 115.910 109.466 6.444 RESID 318 (G): CA 44.994 44.994 45.903 -0.909 RESID 318 (G): H 9.167 9.167 8.717 0.450 RESID 319 (N): N 117.682 117.682 113.759 3.923 RESID 319 (N): HA 4.599 4.599 4.615 -0.016 RESID 319 (N): CB 38.457 38.457 38.645 -0.188 RESID 319 (N): H 8.113 8.113 8.185 -0.072 RESID 320 (D): N 117.820 117.820 122.269 -4.449 RESID 320 (D): HA 4.320 4.320 4.665 -0.345 RESID 320 (D): CA 56.114 56.114 54.276 1.838 RESID 320 (D): CB 40.355 40.355 39.388 0.967 RESID 320 (D): H 9.087 9.087 8.247 0.840 RESID 321 (E): N 115.267 115.267 122.992 -7.725 RESID 321 (E): HA 3.720 3.720 3.929 -0.209 RESID 321 (E): CA 60.460 60.460 59.396 1.064 RESID 321 (E): H 8.859 8.859 8.073 0.786 RESID 322 (D): N 115.313 115.313 115.878 -0.565 RESID 322 (D): HA 4.298 4.298 4.490 -0.192 RESID 322 (D): CA 54.579 54.579 56.014 -1.435 RESID 322 (D): CB 39.136 39.136 40.664 -1.528 RESID 322 (D): H 9.182 9.182 8.659 0.523 RESID 323 (R): N 118.426 118.426 116.148 2.278 RESID 323 (R): HA 4.314 4.314 4.559 -0.245 RESID 323 (R): CA 54.783 54.783 54.371 0.412 RESID 323 (R): CB 31.199 31.199 31.471 -0.272 RESID 323 (R): H 7.902 7.902 7.631 0.271 RESID 324 (L): N 124.096 124.096 124.885 -0.789 RESID 324 (L): HA 4.096 4.096 4.487 -0.391 RESID 324 (L): CA 53.950 53.950 54.509 -0.559 RESID 324 (L): CB 41.658 41.658 41.133 0.525 RESID 324 (L): H 7.132 7.132 8.362 -1.230 RESID 325 (L): N 125.564 125.564 127.091 -1.527 RESID 325 (L): HA 4.129 4.129 4.677 -0.548 RESID 325 (L): CA 54.405 54.405 53.210 1.195 RESID 325 (L): CB 43.036 43.036 42.758 0.278 RESID 325 (L): H 8.134 8.134 9.156 -1.022 RESID 326 (L): N 118.623 118.623 124.056 -5.433 RESID 326 (L): HA 4.130 4.130 5.183 -1.053 RESID 326 (L): CA 54.580 54.580 53.632 0.948 RESID 326 (L): H 7.684 7.684 8.346 -0.662 RESID 327 (C): N 125.449 125.449 127.743 -2.294 RESID 327 (C): HA 4.595 4.595 4.576 0.019 RESID 327 (C): CA 60.667 60.667 57.874 2.793 RESID 327 (C): CB 30.903 30.903 28.262 2.641 RESID 327 (C): H 8.913 8.913 8.554 0.359 RESID 328 (D): N 129.303 129.303 127.949 1.354 RESID 328 (D): CB 41.512 41.512 40.895 0.617 RESID 328 (D): H 9.432 9.432 8.627 0.805 RESID 329 (G): N 114.897 114.897 106.963 7.934 RESID 329 (G): CA 46.054 46.054 46.775 -0.721 RESID 329 (G): H 10.289 10.289 8.163 2.126 RESID 330 (C): N 121.696 121.696 113.922 7.774 RESID 330 (C): HA 4.850 4.850 4.578 0.272 RESID 330 (C): CB 33.094 33.094 28.375 4.719 RESID 330 (C): H 8.128 8.128 7.956 0.172 RESID 331 (D): HA 4.818 4.818 4.624 0.194 RESID 331 (D): CB 41.377 41.377 41.131 0.246 RESID 332 (D): N 121.279 121.279 120.734 0.545 RESID 332 (D): HA 4.793 4.793 4.534 0.259 RESID 332 (D): CB 42.346 42.346 42.619 -0.273 RESID 332 (D): H 8.271 8.271 8.709 -0.438 RESID 333 (S): N 112.885 112.885 113.101 -0.216 RESID 333 (S): HA 5.880 5.880 5.099 0.781 RESID 333 (S): CA 56.390 56.390 57.602 -1.212 RESID 333 (S): CB 66.089 66.089 65.464 0.625 RESID 333 (S): H 7.819 7.819 8.114 -0.295 RESID 334 (Y): N 119.816 119.816 121.079 -1.263 RESID 334 (Y): HA 5.372 5.372 4.547 0.825 RESID 334 (Y): CA 56.183 56.183 57.548 -1.365 RESID 334 (Y): CB 44.513 44.513 43.588 0.925 RESID 334 (Y): H 8.592 8.592 8.943 -0.351 RESID 335 (H): N 122.340 122.340 119.764 2.576 RESID 335 (H): HA 5.193 5.193 5.097 0.096 RESID 335 (H): CA 58.016 58.016 54.208 3.808 RESID 335 (H): CB 30.573 30.573 31.345 -0.772 RESID 335 (H): H 8.975 8.975 8.821 0.154 RESID 336 (T): N 112.321 112.321 118.251 -5.930 RESID 336 (T): HA 3.569 3.569 3.855 -0.286 RESID 336 (T): CA 64.792 64.792 66.116 -1.324 RESID 336 (T): CB 65.853 65.853 68.678 -2.825 RESID 336 (T): H 8.721 8.721 7.926 0.795 RESID 337 (F): N 110.965 110.965 112.624 -1.659 RESID 337 (F): HA 4.623 4.623 4.751 -0.128 RESID 337 (F): CB 37.698 37.698 37.640 0.058 RESID 337 (F): H 6.503 6.503 7.399 -0.896 RESID 338 (C): N 123.523 123.523 119.026 4.497 RESID 338 (C): HA 4.368 4.368 4.543 -0.175 RESID 338 (C): CA 61.854 61.854 59.928 1.927 RESID 338 (C): CB 31.130 31.130 26.368 4.762 RESID 338 (C): H 7.299 7.299 7.133 0.166 RESID 339 (L): N 119.082 119.082 120.833 -1.751 RESID 339 (L): HA 3.946 3.946 4.412 -0.466 RESID 339 (L): CA 55.368 55.368 55.834 -0.466 RESID 339 (L): CB 44.141 44.141 42.811 1.330 RESID 339 (L): H 6.423 6.423 7.687 -1.264 RESID 340 (I): N 117.875 117.875 113.467 4.408 RESID 340 (I): HA 4.221 4.221 4.698 -0.477 RESID 340 (I): CA 57.694 57.694 58.080 -0.386 RESID 340 (I): CB 40.082 40.082 38.939 1.143 RESID 340 (I): H 8.037 8.037 7.925 0.112 RESID 341 (P): HA 5.003 5.003 4.477 0.526 RESID 341 (P): CA 62.027 62.027 62.793 -0.766 RESID 341 (P): CB 33.032 33.032 30.914 2.118 RESID 342 (P): HA 4.386 4.386 4.273 0.113 RESID 342 (P): CA 62.874 62.874 63.560 -0.686 RESID 342 (P): CB 32.103 32.103 32.203 -0.100 RESID 343 (L): N 119.708 119.708 124.380 -4.672 RESID 343 (L): HA 4.486 4.486 4.313 0.173 RESID 343 (L): CA 53.310 53.310 54.119 -0.809 RESID 343 (L): CB 43.415 43.415 42.348 1.067 RESID 343 (L): H 7.666 7.666 8.899 -1.233 RESID 344 (H): HA 4.356 4.356 4.314 0.042 RESID 344 (H): CA 57.617 57.617 57.943 -0.326 RESID 344 (H): CB 30.462 30.462 30.076 0.386 RESID 345 (D): N 115.261 115.261 117.108 -1.847 RESID 345 (D): HA 4.794 4.794 4.399 0.395 RESID 345 (D): CB 43.637 43.637 43.041 0.596 RESID 345 (D): H 7.517 7.517 6.565 0.952 RESID 346 (V): N 123.315 123.315 118.703 4.612 RESID 346 (V): HA 3.707 3.707 4.120 -0.413 RESID 346 (V): CA 61.050 61.050 59.605 1.445 RESID 346 (V): CB 32.389 32.389 30.527 1.862 RESID 346 (V): H 8.773 8.773 8.210 0.562 RESID 347 (P): HA 4.351 4.351 4.346 0.005 RESID 347 (P): CA 62.858 62.858 62.991 -0.133 RESID 347 (P): CB 31.746 31.746 32.525 -0.779 RESID 348 (K): N 121.135 121.135 120.090 1.045 RESID 348 (K): HA 4.191 4.191 4.231 -0.040 RESID 348 (K): CA 56.833 56.833 56.806 0.027 RESID 348 (K): CB 32.537 32.537 32.258 0.279 RESID 348 (K): H 8.581 8.581 8.380 0.201 RESID 349 (G): N 108.616 108.616 107.137 1.479 RESID 349 (G): CA 43.970 43.970 45.057 -1.087 RESID 349 (G): H 8.286 8.286 7.925 0.361 RESID 350 (D): N 120.253 120.253 119.480 0.773 RESID 350 (D): HA 4.638 4.638 4.762 -0.124 RESID 350 (D): CB 41.863 41.863 40.282 1.581 RESID 350 (D): H 8.235 8.235 8.439 -0.204 RESID 351 (W): N 124.443 124.443 120.208 4.235 RESID 351 (W): HA 4.494 4.494 4.865 -0.371 RESID 351 (W): CA 59.903 59.903 56.579 3.324 RESID 351 (W): CB 31.221 31.221 32.163 -0.942 RESID 351 (W): H 9.548 9.548 7.623 1.925 RESID 352 (R): N 124.482 124.482 122.314 2.168 RESID 352 (R): HA 4.966 4.966 3.680 1.286 RESID 352 (R): CA 52.486 52.486 53.365 -0.879 RESID 352 (R): CB 33.767 33.767 33.140 0.627 RESID 352 (R): H 6.761 6.761 7.331 -0.570 RESID 353 (C): N 124.884 124.884 119.127 5.757 RESID 353 (C): HA 3.709 3.709 4.557 -0.848 RESID 353 (C): CA 56.662 56.662 55.624 1.038 RESID 353 (C): CB 29.954 29.954 26.916 3.038 RESID 353 (C): H 8.955 8.955 7.950 1.005 RESID 354 (P): HA 3.961 3.961 4.053 -0.092 RESID 354 (P): CA 65.401 65.401 65.167 0.234 RESID 355 (K): N 118.518 118.518 118.678 -0.160 RESID 355 (K): HA 4.053 4.053 3.973 0.080 RESID 355 (K): CA 59.467 59.467 59.247 0.220 RESID 355 (K): CB 32.404 32.404 32.355 0.049 RESID 355 (K): H 7.769 7.769 7.727 0.042 RESID 356 (C): N 124.003 124.003 115.537 8.466 RESID 356 (C): HA 3.823 3.823 4.302 -0.479 RESID 356 (C): CA 65.005 65.005 60.596 4.409 RESID 356 (C): CB 28.457 28.457 26.033 2.424 RESID 356 (C): H 8.367 8.367 7.565 0.802 RESID 357 (L): N 119.215 119.215 121.718 -2.503 RESID 357 (L): HA 3.935 3.935 4.023 -0.088 RESID 357 (L): CA 55.872 55.872 57.281 -1.409 RESID 357 (L): CB 41.937 41.937 41.251 0.687 RESID 357 (L): H 7.987 7.987 7.435 0.552 RESID 358 (A): N 120.997 120.997 120.677 0.320 RESID 358 (A): HA 4.190 4.190 4.051 0.139 RESID 358 (A): CA 52.818 52.818 54.352 -1.534 RESID 358 (A): CB 18.606 18.606 18.280 0.326 RESID 358 (A): H 7.336 7.336 7.936 -0.600 RESID 359 (Q): N 117.963 117.963 117.784 0.179 RESID 359 (Q): HA 4.238 4.238 4.045 0.193 RESID 359 (Q): CA 55.666 55.666 57.359 -1.693 RESID 359 (Q): CB 29.482 29.482 28.914 0.568 RESID 359 (Q): H 7.637 7.637 7.976 -0.339 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.493 -0.377 RESID 309 (L): -1.593 0.154 ----- -0.989 ----- 0.467 RESID 310 (Y): 2.642 0.155 ----- 0.547 -0.094 1.044 RESID 311 (V): 0.078 -0.232 ----- 0.157 1.049 -0.079 RESID 312 (C): 4.740 -0.255 ----- -0.465 5.658 -0.604 RESID 313 (L): 2.754 0.096 ----- -0.276 0.618 0.295 RESID 314 (L): 1.381 0.465 ----- -0.445 0.854 1.010 RESID 315 (C): 0.388 0.535 ----- -2.078 2.534 0.269 RESID 316 (G): 4.943 ----- ----- 0.721 ----- -0.553 RESID 317 (S): 0.392 0.383 ----- ----- 1.003 0.327 RESID 318 (G): 6.444 ----- ----- -0.909 ----- 0.450 RESID 319 (N): 3.923 -0.016 ----- ----- -0.188 -0.072 RESID 320 (D): -4.449 -0.345 ----- 1.838 0.967 0.840 RESID 321 (E): -7.725 -0.209 ----- 1.064 ----- 0.786 RESID 322 (D): -0.565 -0.192 ----- -1.435 -1.528 0.523 RESID 323 (R): 2.278 -0.245 ----- 0.412 -0.272 0.271 RESID 324 (L): -0.789 -0.391 ----- -0.559 0.525 -1.230 RESID 325 (L): -1.527 -0.548 ----- 1.195 0.278 -1.022 RESID 326 (L): -5.433 -1.053 ----- 0.948 ----- -0.662 RESID 327 (C): -2.294 0.019 ----- 2.793 2.641 0.359 RESID 328 (D): 1.354 ----- ----- ----- 0.617 0.805 RESID 329 (G): 7.934 ----- ----- -0.721 ----- 2.126 RESID 330 (C): 7.774 0.272 ----- ----- 4.719 0.172 RESID 331 (D): ----- 0.194 ----- ----- 0.246 ----- RESID 332 (D): 0.545 0.259 ----- ----- -0.273 -0.438 RESID 333 (S): -0.216 0.781 ----- -1.212 0.625 -0.295 RESID 334 (Y): -1.263 0.825 ----- -1.365 0.925 -0.351 RESID 335 (H): 2.576 0.096 ----- 3.808 -0.772 0.154 RESID 336 (T): -5.930 -0.286 ----- -1.324 -2.825 0.795 RESID 337 (F): -1.659 -0.128 ----- ----- 0.058 -0.896 RESID 338 (C): 4.497 -0.175 ----- 1.927 4.762 0.166 RESID 339 (L): -1.751 -0.466 ----- -0.466 1.330 -1.264 RESID 340 (I): 4.408 -0.477 ----- -0.386 1.143 0.112 RESID 341 (P): ----- 0.526 ----- -0.766 2.118 ----- RESID 342 (P): ----- 0.113 ----- -0.686 -0.100 ----- RESID 343 (L): -4.672 0.173 ----- -0.809 1.067 -1.233 RESID 344 (H): ----- 0.042 ----- -0.326 0.386 ----- RESID 345 (D): -1.847 0.395 ----- ----- 0.596 0.952 RESID 346 (V): 4.612 -0.413 ----- 1.445 1.862 0.562 RESID 347 (P): ----- 0.005 ----- -0.133 -0.779 ----- RESID 348 (K): 1.045 -0.040 ----- 0.027 0.279 0.201 RESID 349 (G): 1.479 ----- ----- -1.087 ----- 0.361 RESID 350 (D): 0.773 -0.124 ----- ----- 1.581 -0.204 RESID 351 (W): 4.235 -0.371 ----- 3.324 -0.942 1.925 RESID 352 (R): 2.168 1.286 ----- -0.879 0.627 -0.570 RESID 353 (C): 5.757 -0.848 ----- 1.038 3.038 1.005 RESID 354 (P): ----- -0.092 ----- 0.234 ----- ----- RESID 355 (K): -0.160 0.080 ----- 0.220 0.049 0.042 RESID 356 (C): 8.466 -0.479 ----- 4.409 2.424 0.802 RESID 357 (L): -2.503 -0.088 ----- -1.409 0.687 0.552 RESID 358 (A): 0.320 0.139 ----- -1.534 0.326 -0.600 RESID 359 (Q): 0.179 0.193 ----- -1.693 0.568 -0.339 DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 46 Average Difference: -0.933 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 47 Average Difference: 0.007 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 42 Average Difference: -0.099 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 45 Average Difference: -0.885 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 47 Average Difference: -0.124 +/- 0.758 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.365 -0.939 RESID 307 (V): HA 3.931 3.931 3.923 0.008 RESID 307 (V): CB 32.181 32.181 31.618 0.563 RESID 307 (V): H 7.927 7.927 8.575 -0.648 RESID 308 (D): CB 41.130 41.130 39.837 1.293 RESID 308 (D): H 7.897 7.897 8.496 -0.599 RESID 309 (L): N 117.182 117.182 118.176 -0.994 RESID 309 (L): HA 4.113 4.113 4.128 -0.015 RESID 309 (L): CA 55.279 55.279 55.678 -0.399 RESID 309 (L): H 7.493 7.493 7.325 0.168 RESID 310 (Y): N 118.773 118.773 119.060 -0.287 RESID 310 (Y): HA 4.538 4.538 4.291 0.247 RESID 310 (Y): CA 57.874 57.874 60.252 -2.378 RESID 310 (Y): CB 37.551 37.551 38.197 -0.646 RESID 310 (Y): H 7.458 7.458 7.694 -0.236 RESID 311 (V): N 118.252 118.252 118.404 -0.152 RESID 311 (V): HA 3.976 3.976 4.371 -0.395 RESID 311 (V): CA 59.373 59.373 60.143 -0.770 RESID 311 (V): CB 35.587 35.587 35.348 0.239 RESID 311 (V): H 7.785 7.785 7.581 0.204 RESID 312 (C): N 125.429 125.429 121.185 4.244 RESID 312 (C): HA 3.839 3.839 4.045 -0.206 RESID 312 (C): CA 58.415 58.415 59.721 -1.306 RESID 312 (C): CB 31.585 31.585 26.349 5.236 RESID 312 (C): H 7.531 7.531 8.142 -0.611 RESID 313 (L): N 130.689 130.689 127.979 2.710 RESID 313 (L): HA 3.891 3.891 3.793 0.098 RESID 313 (L): CA 57.173 57.173 57.516 -0.343 RESID 313 (L): CB 42.470 42.470 41.975 0.495 RESID 313 (L): H 8.453 8.453 8.380 0.073 RESID 314 (L): N 118.705 118.705 117.275 1.430 RESID 314 (L): HA 4.504 4.504 4.010 0.494 RESID 314 (L): CA 56.415 56.415 56.812 -0.397 RESID 314 (L): CB 42.668 42.668 41.774 0.894 RESID 314 (L): H 8.521 8.521 7.566 0.955 RESID 315 (C): N 117.143 117.143 116.829 0.314 RESID 315 (C): HA 5.045 5.045 4.509 0.536 RESID 315 (C): CA 58.541 58.541 60.499 -1.958 RESID 315 (C): CB 31.635 31.635 28.987 2.648 RESID 315 (C): H 8.143 8.143 7.779 0.364 RESID 316 (G): N 112.839 112.839 107.814 5.025 RESID 316 (G): CA 46.276 46.276 45.567 0.709 RESID 316 (G): H 7.936 7.936 8.346 -0.410 RESID 317 (S): N 115.704 115.704 115.318 0.386 RESID 317 (S): HA 4.839 4.839 4.442 0.397 RESID 317 (S): CB 64.609 64.609 63.553 1.056 RESID 317 (S): H 8.546 8.546 8.139 0.407 RESID 318 (G): N 115.910 115.910 109.345 6.565 RESID 318 (G): CA 44.994 44.994 45.812 -0.818 RESID 318 (G): H 9.167 9.167 8.698 0.469 RESID 319 (N): N 117.682 117.682 113.520 4.162 RESID 319 (N): HA 4.599 4.599 4.618 -0.019 RESID 319 (N): CB 38.457 38.457 38.878 -0.421 RESID 319 (N): H 8.113 8.113 8.231 -0.118 RESID 320 (D): N 117.820 117.820 122.220 -4.400 RESID 320 (D): HA 4.320 4.320 4.696 -0.376 RESID 320 (D): CA 56.114 56.114 54.378 1.736 RESID 320 (D): CB 40.355 40.355 39.440 0.915 RESID 320 (D): H 9.087 9.087 8.277 0.810 RESID 321 (E): N 115.267 115.267 122.172 -6.905 RESID 321 (E): HA 3.720 3.720 3.965 -0.245 RESID 321 (E): CA 60.460 60.460 59.367 1.093 RESID 321 (E): H 8.859 8.859 8.065 0.794 RESID 322 (D): N 115.313 115.313 116.171 -0.858 RESID 322 (D): HA 4.298 4.298 4.473 -0.175 RESID 322 (D): CA 54.579 54.579 55.443 -0.864 RESID 322 (D): CB 39.136 39.136 40.959 -1.823 RESID 322 (D): H 9.182 9.182 8.603 0.579 RESID 323 (R): N 118.426 118.426 116.208 2.218 RESID 323 (R): HA 4.314 4.314 4.495 -0.181 RESID 323 (R): CA 54.783 54.783 53.959 0.824 RESID 323 (R): CB 31.199 31.199 31.119 0.080 RESID 323 (R): H 7.902 7.902 7.597 0.305 RESID 324 (L): N 124.096 124.096 124.922 -0.826 RESID 324 (L): HA 4.096 4.096 4.549 -0.453 RESID 324 (L): CA 53.950 53.950 54.783 -0.833 RESID 324 (L): CB 41.658 41.658 41.826 -0.168 RESID 324 (L): H 7.132 7.132 8.145 -1.013 RESID 325 (L): N 125.564 125.564 127.654 -2.090 RESID 325 (L): HA 4.129 4.129 4.694 -0.565 RESID 325 (L): CA 54.405 54.405 53.147 1.258 RESID 325 (L): CB 43.036 43.036 42.912 0.124 RESID 325 (L): H 8.134 8.134 9.125 -0.991 RESID 326 (L): N 118.623 118.623 123.767 -5.144 RESID 326 (L): HA 4.130 4.130 5.159 -1.029 RESID 326 (L): CA 54.580 54.580 53.691 0.889 RESID 326 (L): H 7.684 7.684 8.300 -0.616 RESID 327 (C): N 125.449 125.449 128.029 -2.580 RESID 327 (C): HA 4.595 4.595 4.505 0.090 RESID 327 (C): CA 60.667 60.667 58.608 2.059 RESID 327 (C): CB 30.903 30.903 28.137 2.767 RESID 327 (C): H 8.913 8.913 8.663 0.250 RESID 328 (D): N 129.303 129.303 128.467 0.836 RESID 328 (D): CB 41.512 41.512 40.884 0.628 RESID 328 (D): H 9.432 9.432 8.783 0.649 RESID 329 (G): N 114.897 114.897 107.257 7.640 RESID 329 (G): CA 46.054 46.054 46.796 -0.742 RESID 329 (G): H 10.289 10.289 8.329 1.960 RESID 330 (C): N 121.696 121.696 113.877 7.819 RESID 330 (C): HA 4.850 4.850 4.615 0.235 RESID 330 (C): CB 33.094 33.094 28.418 4.676 RESID 330 (C): H 8.128 8.128 7.946 0.182 RESID 331 (D): HA 4.818 4.818 4.624 0.194 RESID 331 (D): CB 41.377 41.377 41.175 0.202 RESID 332 (D): N 121.279 121.279 120.824 0.455 RESID 332 (D): HA 4.793 4.793 4.855 -0.062 RESID 332 (D): CB 42.346 42.346 42.700 -0.353 RESID 332 (D): H 8.271 8.271 8.710 -0.439 RESID 333 (S): N 112.885 112.885 112.534 0.351 RESID 333 (S): HA 5.880 5.880 5.198 0.682 RESID 333 (S): CA 56.390 56.390 57.562 -1.172 RESID 333 (S): CB 66.089 66.089 65.289 0.800 RESID 333 (S): H 7.819 7.819 8.004 -0.185 RESID 334 (Y): N 119.816 119.816 121.916 -2.100 RESID 334 (Y): HA 5.372 5.372 4.622 0.750 RESID 334 (Y): CA 56.183 56.183 57.453 -1.270 RESID 334 (Y): CB 44.513 44.513 43.563 0.950 RESID 334 (Y): H 8.592 8.592 9.056 -0.464 RESID 335 (H): N 122.340 122.340 119.336 3.004 RESID 335 (H): HA 5.193 5.193 5.055 0.138 RESID 335 (H): CA 58.016 58.016 54.593 3.423 RESID 335 (H): CB 30.573 30.573 31.278 -0.705 RESID 335 (H): H 8.975 8.975 8.745 0.230 RESID 336 (T): N 112.321 112.321 118.088 -5.767 RESID 336 (T): HA 3.569 3.569 3.838 -0.269 RESID 336 (T): CA 64.792 64.792 65.516 -0.724 RESID 336 (T): CB 65.853 65.853 68.810 -2.957 RESID 336 (T): H 8.721 8.721 8.021 0.700 RESID 337 (F): N 110.965 110.965 112.890 -1.925 RESID 337 (F): HA 4.623 4.623 4.789 -0.166 RESID 337 (F): CB 37.698 37.698 37.606 0.092 RESID 337 (F): H 6.503 6.503 7.388 -0.885 RESID 338 (C): N 123.523 123.523 118.976 4.547 RESID 338 (C): HA 4.368 4.368 4.556 -0.188 RESID 338 (C): CA 61.854 61.854 59.824 2.030 RESID 338 (C): CB 31.130 31.130 26.418 4.712 RESID 338 (C): H 7.299 7.299 7.127 0.172 RESID 339 (L): N 119.082 119.082 120.901 -1.819 RESID 339 (L): HA 3.946 3.946 4.391 -0.445 RESID 339 (L): CA 55.368 55.368 55.958 -0.590 RESID 339 (L): CB 44.141 44.141 42.768 1.373 RESID 339 (L): H 6.423 6.423 7.676 -1.252 RESID 340 (I): N 117.875 117.875 113.472 4.403 RESID 340 (I): HA 4.221 4.221 4.689 -0.468 RESID 340 (I): CA 57.694 57.694 58.078 -0.384 RESID 340 (I): CB 40.082 40.082 38.949 1.133 RESID 340 (I): H 8.037 8.037 7.923 0.114 RESID 341 (P): HA 5.003 5.003 4.478 0.525 RESID 341 (P): CA 62.027 62.027 62.797 -0.770 RESID 341 (P): CB 33.032 33.032 30.901 2.131 RESID 342 (P): HA 4.386 4.386 4.297 0.089 RESID 342 (P): CA 62.874 62.874 63.689 -0.815 RESID 342 (P): CB 32.103 32.103 32.239 -0.136 RESID 343 (L): N 119.708 119.708 123.305 -3.597 RESID 343 (L): HA 4.486 4.486 4.188 0.298 RESID 343 (L): CA 53.310 53.310 54.196 -0.886 RESID 343 (L): CB 43.415 43.415 42.478 0.937 RESID 343 (L): H 7.666 7.666 8.561 -0.895 RESID 344 (H): HA 4.356 4.356 4.258 0.098 RESID 344 (H): CA 57.617 57.617 58.069 -0.452 RESID 344 (H): CB 30.462 30.462 30.270 0.192 RESID 345 (D): N 115.261 115.261 113.704 1.557 RESID 345 (D): HA 4.794 4.794 4.550 0.244 RESID 345 (D): CB 43.637 43.637 42.707 0.930 RESID 345 (D): H 7.517 7.517 7.700 -0.183 RESID 346 (V): N 123.315 123.315 122.737 0.578 RESID 346 (V): HA 3.707 3.707 4.030 -0.323 RESID 346 (V): CA 61.050 61.050 60.458 0.592 RESID 346 (V): CB 32.389 32.389 31.265 1.125 RESID 346 (V): H 8.773 8.773 8.421 0.352 RESID 347 (P): HA 4.351 4.351 4.373 -0.022 RESID 347 (P): CA 62.858 62.858 62.968 -0.110 RESID 347 (P): CB 31.746 31.746 32.392 -0.646 RESID 348 (K): N 121.135 121.135 120.268 0.867 RESID 348 (K): HA 4.191 4.191 4.231 -0.040 RESID 348 (K): CA 56.833 56.833 56.709 0.124 RESID 348 (K): CB 32.537 32.537 32.170 0.367 RESID 348 (K): H 8.581 8.581 8.352 0.229 RESID 349 (G): N 108.616 108.616 108.077 0.539 RESID 349 (G): CA 43.970 43.970 44.988 -1.018 RESID 349 (G): H 8.286 8.286 8.042 0.244 RESID 350 (D): N 120.253 120.253 120.562 -0.309 RESID 350 (D): HA 4.638 4.638 4.834 -0.196 RESID 350 (D): CB 41.863 41.863 39.101 2.762 RESID 350 (D): H 8.235 8.235 8.552 -0.317 RESID 351 (W): N 124.443 124.443 121.814 2.629 RESID 351 (W): HA 4.494 4.494 4.828 -0.334 RESID 351 (W): CA 59.903 59.903 56.839 3.064 RESID 351 (W): CB 31.221 31.221 31.589 -0.368 RESID 351 (W): H 9.548 9.548 7.404 2.144 RESID 352 (R): N 124.482 124.482 122.160 2.322 RESID 352 (R): HA 4.966 4.966 3.706 1.260 RESID 352 (R): CA 52.486 52.486 53.607 -1.121 RESID 352 (R): CB 33.767 33.767 33.175 0.592 RESID 352 (R): H 6.761 6.761 7.553 -0.792 RESID 353 (C): N 124.884 124.884 119.285 5.599 RESID 353 (C): HA 3.709 3.709 4.811 -1.102 RESID 353 (C): CA 56.662 56.662 55.418 1.244 RESID 353 (C): CB 29.954 29.954 27.231 2.723 RESID 353 (C): H 8.955 8.955 7.930 1.025 RESID 354 (P): HA 3.961 3.961 4.065 -0.104 RESID 354 (P): CA 65.401 65.401 65.231 0.170 RESID 355 (K): N 118.518 118.518 118.692 -0.174 RESID 355 (K): HA 4.053 4.053 3.986 0.067 RESID 355 (K): CA 59.467 59.467 59.323 0.144 RESID 355 (K): CB 32.404 32.404 32.409 -0.005 RESID 355 (K): H 7.769 7.769 7.745 0.024 RESID 356 (C): N 124.003 124.003 115.141 8.862 RESID 356 (C): HA 3.823 3.823 4.344 -0.521 RESID 356 (C): CA 65.005 65.005 60.180 4.825 RESID 356 (C): CB 28.457 28.457 26.177 2.280 RESID 356 (C): H 8.367 8.367 7.501 0.866 RESID 357 (L): N 119.215 119.215 121.690 -2.475 RESID 357 (L): HA 3.935 3.935 3.992 -0.057 RESID 357 (L): CA 55.872 55.872 57.139 -1.267 RESID 357 (L): CB 41.937 41.937 41.314 0.623 RESID 357 (L): H 7.987 7.987 7.330 0.657 RESID 358 (A): N 120.997 120.997 121.061 -0.064 RESID 358 (A): HA 4.190 4.190 4.055 0.135 RESID 358 (A): CA 52.818 52.818 54.461 -1.643 RESID 358 (A): CB 18.606 18.606 18.037 0.569 RESID 358 (A): H 7.336 7.336 8.056 -0.720 RESID 359 (Q): N 117.963 117.963 117.945 0.018 RESID 359 (Q): HA 4.238 4.238 4.039 0.199 RESID 359 (Q): CA 55.666 55.666 57.395 -1.729 RESID 359 (Q): CB 29.482 29.482 28.883 0.599 RESID 359 (Q): H 7.637 7.637 7.974 -0.337 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.293 -0.599 RESID 309 (L): -0.994 -0.015 ----- -0.399 ----- 0.168 RESID 310 (Y): -0.287 0.247 ----- -2.378 -0.646 -0.236 RESID 311 (V): -0.152 -0.395 ----- -0.770 0.239 0.204 RESID 312 (C): 4.244 -0.206 ----- -1.306 5.236 -0.611 RESID 313 (L): 2.710 0.098 ----- -0.343 0.495 0.073 RESID 314 (L): 1.430 0.494 ----- -0.397 0.894 0.955 RESID 315 (C): 0.314 0.536 ----- -1.958 2.648 0.364 RESID 316 (G): 5.025 ----- ----- 0.709 ----- -0.410 RESID 317 (S): 0.386 0.397 ----- ----- 1.056 0.407 RESID 318 (G): 6.565 ----- ----- -0.818 ----- 0.469 RESID 319 (N): 4.162 -0.019 ----- ----- -0.421 -0.118 RESID 320 (D): -4.400 -0.376 ----- 1.736 0.915 0.810 RESID 321 (E): -6.905 -0.245 ----- 1.093 ----- 0.794 RESID 322 (D): -0.858 -0.175 ----- -0.864 -1.823 0.579 RESID 323 (R): 2.218 -0.181 ----- 0.824 0.080 0.305 RESID 324 (L): -0.826 -0.453 ----- -0.833 -0.168 -1.013 RESID 325 (L): -2.090 -0.565 ----- 1.258 0.124 -0.991 RESID 326 (L): -5.144 -1.029 ----- 0.889 ----- -0.616 RESID 327 (C): -2.580 0.090 ----- 2.059 2.767 0.250 RESID 328 (D): 0.836 ----- ----- ----- 0.628 0.649 RESID 329 (G): 7.640 ----- ----- -0.742 ----- 1.960 RESID 330 (C): 7.819 0.235 ----- ----- 4.676 0.182 RESID 331 (D): ----- 0.194 ----- ----- 0.202 ----- RESID 332 (D): 0.455 -0.062 ----- ----- -0.353 -0.439 RESID 333 (S): 0.351 0.682 ----- -1.172 0.800 -0.185 RESID 334 (Y): -2.100 0.750 ----- -1.270 0.950 -0.464 RESID 335 (H): 3.004 0.138 ----- 3.423 -0.705 0.230 RESID 336 (T): -5.767 -0.269 ----- -0.724 -2.957 0.700 RESID 337 (F): -1.925 -0.166 ----- ----- 0.092 -0.885 RESID 338 (C): 4.547 -0.188 ----- 2.030 4.712 0.172 RESID 339 (L): -1.819 -0.445 ----- -0.590 1.373 -1.252 RESID 340 (I): 4.403 -0.468 ----- -0.384 1.133 0.114 RESID 341 (P): ----- 0.525 ----- -0.770 2.131 ----- RESID 342 (P): ----- 0.089 ----- -0.815 -0.136 ----- RESID 343 (L): -3.597 0.298 ----- -0.886 0.937 -0.895 RESID 344 (H): ----- 0.098 ----- -0.452 0.192 ----- RESID 345 (D): 1.557 0.244 ----- ----- 0.930 -0.183 RESID 346 (V): 0.578 -0.323 ----- 0.592 1.125 0.352 RESID 347 (P): ----- -0.022 ----- -0.110 -0.646 ----- RESID 348 (K): 0.867 -0.040 ----- 0.124 0.367 0.229 RESID 349 (G): 0.539 ----- ----- -1.018 ----- 0.244 RESID 350 (D): -0.309 -0.196 ----- ----- 2.762 -0.317 RESID 351 (W): 2.629 -0.334 ----- 3.064 -0.368 2.144 RESID 352 (R): 2.322 1.260 ----- -1.121 0.592 -0.792 RESID 353 (C): 5.599 -1.102 ----- 1.244 2.723 1.025 RESID 354 (P): ----- -0.104 ----- 0.170 ----- ----- RESID 355 (K): -0.174 0.067 ----- 0.144 -0.005 0.024 RESID 356 (C): 8.862 -0.521 ----- 4.825 2.280 0.866 RESID 357 (L): -2.475 -0.057 ----- -1.267 0.623 0.657 RESID 358 (A): -0.064 0.135 ----- -1.643 0.569 -0.720 RESID 359 (Q): 0.018 0.199 ----- -1.729 0.599 -0.337 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 46 Average Difference: -0.776 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 47 Average Difference: 0.025 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 42 Average Difference: 0.014 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 45 Average Difference: -0.855 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 47 Average Difference: -0.068 +/- 0.719 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.240 -0.814 RESID 307 (V): HA 3.931 3.931 3.800 0.131 RESID 307 (V): CB 32.181 32.181 31.873 0.308 RESID 307 (V): H 7.927 7.927 8.569 -0.642 RESID 308 (D): CB 41.130 41.130 39.943 1.188 RESID 308 (D): H 7.897 7.897 8.511 -0.614 RESID 309 (L): N 117.182 117.182 118.395 -1.213 RESID 309 (L): HA 4.113 4.113 4.119 -0.006 RESID 309 (L): CA 55.279 55.279 55.910 -0.631 RESID 309 (L): H 7.493 7.493 7.314 0.179 RESID 310 (Y): N 118.773 118.773 118.812 -0.039 RESID 310 (Y): HA 4.538 4.538 4.304 0.234 RESID 310 (Y): CA 57.874 57.874 59.793 -1.919 RESID 310 (Y): CB 37.551 37.551 37.964 -0.413 RESID 310 (Y): H 7.458 7.458 7.785 -0.327 RESID 311 (V): N 118.252 118.252 119.156 -0.904 RESID 311 (V): HA 3.976 3.976 4.285 -0.309 RESID 311 (V): CA 59.373 59.373 59.496 -0.123 RESID 311 (V): CB 35.587 35.587 35.157 0.430 RESID 311 (V): H 7.785 7.785 7.680 0.105 RESID 312 (C): N 125.429 125.429 121.887 3.542 RESID 312 (C): HA 3.839 3.839 4.016 -0.177 RESID 312 (C): CA 58.415 58.415 59.324 -0.909 RESID 312 (C): CB 31.585 31.585 25.801 5.784 RESID 312 (C): H 7.531 7.531 8.464 -0.933 RESID 313 (L): N 130.689 130.689 127.944 2.745 RESID 313 (L): HA 3.891 3.891 3.778 0.113 RESID 313 (L): CA 57.173 57.173 57.678 -0.505 RESID 313 (L): CB 42.470 42.470 41.817 0.653 RESID 313 (L): H 8.453 8.453 8.085 0.368 RESID 314 (L): N 118.705 118.705 117.448 1.257 RESID 314 (L): HA 4.504 4.504 4.028 0.476 RESID 314 (L): CA 56.415 56.415 56.868 -0.453 RESID 314 (L): CB 42.668 42.668 41.772 0.896 RESID 314 (L): H 8.521 8.521 7.592 0.929 RESID 315 (C): N 117.143 117.143 116.690 0.453 RESID 315 (C): HA 5.045 5.045 4.511 0.534 RESID 315 (C): CA 58.541 58.541 60.582 -2.041 RESID 315 (C): CB 31.635 31.635 29.113 2.522 RESID 315 (C): H 8.143 8.143 7.862 0.281 RESID 316 (G): N 112.839 112.839 108.088 4.751 RESID 316 (G): CA 46.276 46.276 45.555 0.721 RESID 316 (G): H 7.936 7.936 8.374 -0.438 RESID 317 (S): N 115.704 115.704 115.405 0.299 RESID 317 (S): HA 4.839 4.839 4.457 0.382 RESID 317 (S): CB 64.609 64.609 63.760 0.849 RESID 317 (S): H 8.546 8.546 8.212 0.334 RESID 318 (G): N 115.910 115.910 109.697 6.213 RESID 318 (G): CA 44.994 44.994 46.058 -1.064 RESID 318 (G): H 9.167 9.167 8.692 0.475 RESID 319 (N): N 117.682 117.682 113.045 4.637 RESID 319 (N): HA 4.599 4.599 4.615 -0.016 RESID 319 (N): CB 38.457 38.457 38.780 -0.323 RESID 319 (N): H 8.113 8.113 8.210 -0.097 RESID 320 (D): N 117.820 117.820 122.795 -4.975 RESID 320 (D): HA 4.320 4.320 4.693 -0.373 RESID 320 (D): CA 56.114 56.114 54.609 1.505 RESID 320 (D): CB 40.355 40.355 39.279 1.075 RESID 320 (D): H 9.087 9.087 8.293 0.794 RESID 321 (E): N 115.267 115.267 122.028 -6.761 RESID 321 (E): HA 3.720 3.720 3.977 -0.257 RESID 321 (E): CA 60.460 60.460 59.337 1.123 RESID 321 (E): H 8.859 8.859 8.255 0.604 RESID 322 (D): N 115.313 115.313 115.615 -0.302 RESID 322 (D): HA 4.298 4.298 4.502 -0.204 RESID 322 (D): CA 54.579 54.579 55.599 -1.020 RESID 322 (D): CB 39.136 39.136 40.649 -1.513 RESID 322 (D): H 9.182 9.182 8.649 0.533 RESID 323 (R): N 118.426 118.426 116.096 2.330 RESID 323 (R): HA 4.314 4.314 4.569 -0.255 RESID 323 (R): CA 54.783 54.783 54.246 0.537 RESID 323 (R): CB 31.199 31.199 31.409 -0.210 RESID 323 (R): H 7.902 7.902 7.596 0.306 RESID 324 (L): N 124.096 124.096 124.922 -0.826 RESID 324 (L): HA 4.096 4.096 4.494 -0.398 RESID 324 (L): CA 53.950 53.950 54.469 -0.519 RESID 324 (L): CB 41.658 41.658 41.101 0.557 RESID 324 (L): H 7.132 7.132 8.370 -1.238 RESID 325 (L): N 125.564 125.564 127.125 -1.561 RESID 325 (L): HA 4.129 4.129 4.657 -0.528 RESID 325 (L): CA 54.405 54.405 53.241 1.164 RESID 325 (L): CB 43.036 43.036 42.729 0.307 RESID 325 (L): H 8.134 8.134 9.128 -0.994 RESID 326 (L): N 118.623 118.623 123.863 -5.240 RESID 326 (L): HA 4.130 4.130 5.212 -1.082 RESID 326 (L): CA 54.580 54.580 53.593 0.987 RESID 326 (L): H 7.684 7.684 8.312 -0.628 RESID 327 (C): N 125.449 125.449 128.068 -2.619 RESID 327 (C): HA 4.595 4.595 4.505 0.090 RESID 327 (C): CA 60.667 60.667 58.588 2.079 RESID 327 (C): CB 30.903 30.903 28.093 2.810 RESID 327 (C): H 8.913 8.913 8.683 0.230 RESID 328 (D): N 129.303 129.303 128.483 0.820 RESID 328 (D): CB 41.512 41.512 40.923 0.589 RESID 328 (D): H 9.432 9.432 8.782 0.650 RESID 329 (G): N 114.897 114.897 107.244 7.653 RESID 329 (G): CA 46.054 46.054 46.796 -0.742 RESID 329 (G): H 10.289 10.289 8.328 1.961 RESID 330 (C): N 121.696 121.696 113.857 7.839 RESID 330 (C): HA 4.850 4.850 4.618 0.232 RESID 330 (C): CB 33.094 33.094 28.418 4.676 RESID 330 (C): H 8.128 8.128 7.961 0.167 RESID 331 (D): HA 4.818 4.818 4.592 0.226 RESID 331 (D): CB 41.377 41.377 41.233 0.144 RESID 332 (D): N 121.279 121.279 120.430 0.849 RESID 332 (D): HA 4.793 4.793 4.887 -0.094 RESID 332 (D): CB 42.346 42.346 42.711 -0.365 RESID 332 (D): H 8.271 8.271 8.820 -0.549 RESID 333 (S): N 112.885 112.885 112.510 0.375 RESID 333 (S): HA 5.880 5.880 5.109 0.771 RESID 333 (S): CA 56.390 56.390 57.315 -0.924 RESID 333 (S): CB 66.089 66.089 64.716 1.373 RESID 333 (S): H 7.819 7.819 7.987 -0.168 RESID 334 (Y): N 119.816 119.816 121.995 -2.179 RESID 334 (Y): HA 5.372 5.372 4.617 0.755 RESID 334 (Y): CA 56.183 56.183 57.593 -1.411 RESID 334 (Y): CB 44.513 44.513 43.543 0.970 RESID 334 (Y): H 8.592 8.592 8.866 -0.274 RESID 335 (H): N 122.340 122.340 119.082 3.258 RESID 335 (H): HA 5.193 5.193 5.129 0.064 RESID 335 (H): CA 58.016 58.016 54.388 3.628 RESID 335 (H): CB 30.573 30.573 31.424 -0.851 RESID 335 (H): H 8.975 8.975 8.754 0.221 RESID 336 (T): N 112.321 112.321 118.187 -5.866 RESID 336 (T): HA 3.569 3.569 3.839 -0.270 RESID 336 (T): CA 64.792 64.792 65.445 -0.654 RESID 336 (T): CB 65.853 65.853 68.809 -2.956 RESID 336 (T): H 8.721 8.721 7.956 0.765 RESID 337 (F): N 110.965 110.965 114.564 -3.599 RESID 337 (F): HA 4.623 4.623 4.772 -0.149 RESID 337 (F): CB 37.698 37.698 37.743 -0.045 RESID 337 (F): H 6.503 6.503 7.373 -0.870 RESID 338 (C): N 123.523 123.523 118.725 4.798 RESID 338 (C): HA 4.368 4.368 4.538 -0.170 RESID 338 (C): CA 61.854 61.854 59.989 1.865 RESID 338 (C): CB 31.130 31.130 25.965 5.165 RESID 338 (C): H 7.299 7.299 7.544 -0.245 RESID 339 (L): N 119.082 119.082 120.799 -1.717 RESID 339 (L): HA 3.946 3.946 4.400 -0.454 RESID 339 (L): CA 55.368 55.368 55.865 -0.497 RESID 339 (L): CB 44.141 44.141 42.798 1.343 RESID 339 (L): H 6.423 6.423 7.668 -1.245 RESID 340 (I): N 117.875 117.875 113.461 4.414 RESID 340 (I): HA 4.221 4.221 4.696 -0.475 RESID 340 (I): CA 57.694 57.694 58.070 -0.376 RESID 340 (I): CB 40.082 40.082 38.960 1.122 RESID 340 (I): H 8.037 8.037 7.920 0.117 RESID 341 (P): HA 5.003 5.003 4.476 0.527 RESID 341 (P): CA 62.027 62.027 62.783 -0.756 RESID 341 (P): CB 33.032 33.032 30.908 2.124 RESID 342 (P): HA 4.386 4.386 4.276 0.110 RESID 342 (P): CA 62.874 62.874 63.541 -0.667 RESID 342 (P): CB 32.103 32.103 32.202 -0.099 RESID 343 (L): N 119.708 119.708 124.352 -4.644 RESID 343 (L): HA 4.486 4.486 4.257 0.229 RESID 343 (L): CA 53.310 53.310 54.277 -0.967 RESID 343 (L): CB 43.415 43.415 42.345 1.070 RESID 343 (L): H 7.666 7.666 8.803 -1.137 RESID 344 (H): HA 4.356 4.356 4.222 0.134 RESID 344 (H): CA 57.617 57.617 58.509 -0.892 RESID 344 (H): CB 30.462 30.462 30.329 0.133 RESID 345 (D): N 115.261 115.261 115.828 -0.567 RESID 345 (D): HA 4.794 4.794 4.538 0.256 RESID 345 (D): CB 43.637 43.637 43.261 0.376 RESID 345 (D): H 7.517 7.517 7.782 -0.265 RESID 346 (V): N 123.315 123.315 118.757 4.558 RESID 346 (V): HA 3.707 3.707 4.198 -0.491 RESID 346 (V): CA 61.050 61.050 59.739 1.311 RESID 346 (V): CB 32.389 32.389 30.570 1.819 RESID 346 (V): H 8.773 8.773 8.254 0.519 RESID 347 (P): HA 4.351 4.351 4.330 0.021 RESID 347 (P): CA 62.858 62.858 63.097 -0.239 RESID 347 (P): CB 31.746 31.746 32.543 -0.797 RESID 348 (K): N 121.135 121.135 120.301 0.834 RESID 348 (K): HA 4.191 4.191 4.241 -0.050 RESID 348 (K): CA 56.833 56.833 56.732 0.101 RESID 348 (K): CB 32.537 32.537 32.214 0.323 RESID 348 (K): H 8.581 8.581 8.368 0.213 RESID 349 (G): N 108.616 108.616 108.119 0.497 RESID 349 (G): CA 43.970 43.970 44.982 -1.012 RESID 349 (G): H 8.286 8.286 8.040 0.246 RESID 350 (D): N 120.253 120.253 120.273 -0.020 RESID 350 (D): HA 4.638 4.638 4.835 -0.197 RESID 350 (D): CB 41.863 41.863 39.280 2.583 RESID 350 (D): H 8.235 8.235 8.534 -0.299 RESID 351 (W): N 124.443 124.443 121.836 2.607 RESID 351 (W): HA 4.494 4.494 4.843 -0.349 RESID 351 (W): CA 59.903 59.903 56.774 3.129 RESID 351 (W): CB 31.221 31.221 31.651 -0.430 RESID 351 (W): H 9.548 9.548 7.375 2.173 RESID 352 (R): N 124.482 124.482 121.883 2.599 RESID 352 (R): HA 4.966 4.966 3.677 1.289 RESID 352 (R): CA 52.486 52.486 53.396 -0.910 RESID 352 (R): CB 33.767 33.767 33.278 0.489 RESID 352 (R): H 6.761 6.761 7.391 -0.630 RESID 353 (C): N 124.884 124.884 118.961 5.923 RESID 353 (C): HA 3.709 3.709 4.805 -1.096 RESID 353 (C): CA 56.662 56.662 55.192 1.470 RESID 353 (C): CB 29.954 29.954 27.175 2.779 RESID 353 (C): H 8.955 8.955 7.846 1.109 RESID 354 (P): HA 3.961 3.961 4.071 -0.110 RESID 354 (P): CA 65.401 65.401 65.201 0.200 RESID 355 (K): N 118.518 118.518 118.724 -0.206 RESID 355 (K): HA 4.053 4.053 3.986 0.067 RESID 355 (K): CA 59.467 59.467 59.270 0.197 RESID 355 (K): CB 32.404 32.404 32.390 0.014 RESID 355 (K): H 7.769 7.769 7.754 0.015 RESID 356 (C): N 124.003 124.003 115.709 8.294 RESID 356 (C): HA 3.823 3.823 4.350 -0.527 RESID 356 (C): CA 65.005 65.005 60.547 4.458 RESID 356 (C): CB 28.457 28.457 26.067 2.390 RESID 356 (C): H 8.367 8.367 7.564 0.803 RESID 357 (L): N 119.215 119.215 121.407 -2.192 RESID 357 (L): HA 3.935 3.935 4.054 -0.119 RESID 357 (L): CA 55.872 55.872 56.891 -1.019 RESID 357 (L): CB 41.937 41.937 40.731 1.206 RESID 357 (L): H 7.987 7.987 7.363 0.624 RESID 358 (A): N 120.997 120.997 121.180 -0.183 RESID 358 (A): HA 4.190 4.190 4.030 0.160 RESID 358 (A): CA 52.818 52.818 54.645 -1.827 RESID 358 (A): CB 18.606 18.606 18.252 0.354 RESID 358 (A): H 7.336 7.336 8.065 -0.729 RESID 359 (Q): N 117.963 117.963 117.735 0.228 RESID 359 (Q): HA 4.238 4.238 4.094 0.144 RESID 359 (Q): CA 55.666 55.666 57.209 -1.544 RESID 359 (Q): CB 29.482 29.482 28.630 0.852 RESID 359 (Q): H 7.637 7.637 7.901 -0.264 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.188 -0.614 RESID 309 (L): -1.213 -0.006 ----- -0.631 ----- 0.179 RESID 310 (Y): -0.039 0.234 ----- -1.919 -0.413 -0.327 RESID 311 (V): -0.904 -0.309 ----- -0.123 0.430 0.105 RESID 312 (C): 3.542 -0.177 ----- -0.909 5.784 -0.933 RESID 313 (L): 2.745 0.113 ----- -0.505 0.653 0.368 RESID 314 (L): 1.257 0.476 ----- -0.453 0.896 0.929 RESID 315 (C): 0.453 0.534 ----- -2.041 2.522 0.281 RESID 316 (G): 4.751 ----- ----- 0.721 ----- -0.438 RESID 317 (S): 0.299 0.382 ----- ----- 0.849 0.334 RESID 318 (G): 6.213 ----- ----- -1.064 ----- 0.475 RESID 319 (N): 4.637 -0.016 ----- ----- -0.323 -0.097 RESID 320 (D): -4.975 -0.373 ----- 1.505 1.075 0.794 RESID 321 (E): -6.761 -0.257 ----- 1.123 ----- 0.604 RESID 322 (D): -0.302 -0.204 ----- -1.020 -1.513 0.533 RESID 323 (R): 2.330 -0.255 ----- 0.537 -0.210 0.306 RESID 324 (L): -0.826 -0.398 ----- -0.519 0.557 -1.238 RESID 325 (L): -1.561 -0.528 ----- 1.164 0.307 -0.994 RESID 326 (L): -5.240 -1.082 ----- 0.987 ----- -0.628 RESID 327 (C): -2.619 0.090 ----- 2.079 2.810 0.230 RESID 328 (D): 0.820 ----- ----- ----- 0.589 0.650 RESID 329 (G): 7.653 ----- ----- -0.742 ----- 1.961 RESID 330 (C): 7.839 0.232 ----- ----- 4.676 0.167 RESID 331 (D): ----- 0.226 ----- ----- 0.144 ----- RESID 332 (D): 0.849 -0.094 ----- ----- -0.365 -0.549 RESID 333 (S): 0.375 0.771 ----- -0.924 1.373 -0.168 RESID 334 (Y): -2.179 0.755 ----- -1.411 0.970 -0.274 RESID 335 (H): 3.258 0.064 ----- 3.628 -0.851 0.221 RESID 336 (T): -5.866 -0.270 ----- -0.654 -2.956 0.765 RESID 337 (F): -3.599 -0.149 ----- ----- -0.045 -0.870 RESID 338 (C): 4.798 -0.170 ----- 1.865 5.165 -0.245 RESID 339 (L): -1.717 -0.454 ----- -0.497 1.343 -1.245 RESID 340 (I): 4.414 -0.475 ----- -0.376 1.122 0.117 RESID 341 (P): ----- 0.527 ----- -0.756 2.124 ----- RESID 342 (P): ----- 0.110 ----- -0.667 -0.099 ----- RESID 343 (L): -4.644 0.229 ----- -0.967 1.070 -1.137 RESID 344 (H): ----- 0.134 ----- -0.892 0.133 ----- RESID 345 (D): -0.567 0.256 ----- ----- 0.376 -0.265 RESID 346 (V): 4.558 -0.491 ----- 1.311 1.819 0.519 RESID 347 (P): ----- 0.021 ----- -0.239 -0.797 ----- RESID 348 (K): 0.834 -0.050 ----- 0.101 0.323 0.213 RESID 349 (G): 0.497 ----- ----- -1.012 ----- 0.246 RESID 350 (D): -0.020 -0.197 ----- ----- 2.583 -0.299 RESID 351 (W): 2.607 -0.349 ----- 3.129 -0.430 2.173 RESID 352 (R): 2.599 1.289 ----- -0.910 0.489 -0.630 RESID 353 (C): 5.923 -1.096 ----- 1.470 2.779 1.109 RESID 354 (P): ----- -0.110 ----- 0.200 ----- ----- RESID 355 (K): -0.206 0.067 ----- 0.197 0.014 0.015 RESID 356 (C): 8.294 -0.527 ----- 4.458 2.390 0.803 RESID 357 (L): -2.192 -0.119 ----- -1.019 1.206 0.624 RESID 358 (A): -0.183 0.160 ----- -1.827 0.354 -0.729 RESID 359 (Q): 0.228 0.144 ----- -1.544 0.852 -0.264 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 46 Average Difference: -0.768 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 47 Average Difference: 0.026 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 42 Average Difference: -0.020 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.842 ppm Count: 45 Average Difference: -0.917 +/- 1.615 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 47 Average Difference: -0.045 +/- 0.740 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 123.105 -4.679 RESID 307 (V): HA 3.931 3.931 3.452 0.479 RESID 307 (V): CB 32.181 32.181 31.482 0.699 RESID 307 (V): H 7.927 7.927 8.631 -0.704 RESID 308 (D): CB 41.130 41.130 39.757 1.373 RESID 308 (D): H 7.897 7.897 8.467 -0.570 RESID 309 (L): N 117.182 117.182 118.916 -1.734 RESID 309 (L): HA 4.113 4.113 3.960 0.153 RESID 309 (L): CA 55.279 55.279 56.007 -0.728 RESID 309 (L): H 7.493 7.493 7.129 0.364 RESID 310 (Y): N 118.773 118.773 117.317 1.456 RESID 310 (Y): HA 4.538 4.538 4.326 0.212 RESID 310 (Y): CA 57.874 57.874 58.995 -1.121 RESID 310 (Y): CB 37.551 37.551 37.470 0.081 RESID 310 (Y): H 7.458 7.458 6.880 0.578 RESID 311 (V): N 118.252 118.252 117.503 0.749 RESID 311 (V): HA 3.976 3.976 4.314 -0.338 RESID 311 (V): CA 59.373 59.373 59.919 -0.546 RESID 311 (V): CB 35.587 35.587 35.388 0.199 RESID 311 (V): H 7.785 7.785 7.660 0.125 RESID 312 (C): N 125.429 125.429 121.614 3.815 RESID 312 (C): HA 3.839 3.839 4.048 -0.209 RESID 312 (C): CA 58.415 58.415 59.009 -0.594 RESID 312 (C): CB 31.585 31.585 25.720 5.865 RESID 312 (C): H 7.531 7.531 8.150 -0.619 RESID 313 (L): N 130.689 130.689 127.878 2.811 RESID 313 (L): HA 3.891 3.891 3.798 0.093 RESID 313 (L): CA 57.173 57.173 57.643 -0.470 RESID 313 (L): CB 42.470 42.470 41.951 0.519 RESID 313 (L): H 8.453 8.453 8.256 0.197 RESID 314 (L): N 118.705 118.705 117.337 1.368 RESID 314 (L): HA 4.504 4.504 4.047 0.457 RESID 314 (L): CA 56.415 56.415 56.860 -0.445 RESID 314 (L): CB 42.668 42.668 41.823 0.845 RESID 314 (L): H 8.521 8.521 7.583 0.938 RESID 315 (C): N 117.143 117.143 117.007 0.136 RESID 315 (C): HA 5.045 5.045 4.513 0.532 RESID 315 (C): CA 58.541 58.541 60.651 -2.110 RESID 315 (C): CB 31.635 31.635 28.896 2.739 RESID 315 (C): H 8.143 8.143 7.882 0.261 RESID 316 (G): N 112.839 112.839 108.020 4.819 RESID 316 (G): CA 46.276 46.276 45.502 0.774 RESID 316 (G): H 7.936 7.936 8.155 -0.219 RESID 317 (S): N 115.704 115.704 115.324 0.380 RESID 317 (S): HA 4.839 4.839 4.449 0.390 RESID 317 (S): CB 64.609 64.609 63.710 0.899 RESID 317 (S): H 8.546 8.546 8.214 0.332 RESID 318 (G): N 115.910 115.910 109.493 6.417 RESID 318 (G): CA 44.994 44.994 46.004 -1.010 RESID 318 (G): H 9.167 9.167 8.708 0.459 RESID 319 (N): N 117.682 117.682 113.481 4.201 RESID 319 (N): HA 4.599 4.599 4.624 -0.025 RESID 319 (N): CB 38.457 38.457 38.747 -0.290 RESID 319 (N): H 8.113 8.113 8.207 -0.094 RESID 320 (D): N 117.820 117.820 121.920 -4.100 RESID 320 (D): HA 4.320 4.320 4.665 -0.345 RESID 320 (D): CA 56.114 56.114 54.818 1.296 RESID 320 (D): CB 40.355 40.355 39.358 0.997 RESID 320 (D): H 9.087 9.087 8.255 0.832 RESID 321 (E): N 115.267 115.267 122.539 -7.272 RESID 321 (E): HA 3.720 3.720 4.026 -0.306 RESID 321 (E): CA 60.460 60.460 59.562 0.898 RESID 321 (E): H 8.859 8.859 8.151 0.708 RESID 322 (D): N 115.313 115.313 114.900 0.413 RESID 322 (D): HA 4.298 4.298 4.552 -0.254 RESID 322 (D): CA 54.579 54.579 55.408 -0.829 RESID 322 (D): CB 39.136 39.136 40.619 -1.483 RESID 322 (D): H 9.182 9.182 8.710 0.472 RESID 323 (R): N 118.426 118.426 116.661 1.765 RESID 323 (R): HA 4.314 4.314 4.580 -0.266 RESID 323 (R): CA 54.783 54.783 54.404 0.380 RESID 323 (R): CB 31.199 31.199 31.491 -0.292 RESID 323 (R): H 7.902 7.902 7.571 0.331 RESID 324 (L): N 124.096 124.096 124.987 -0.891 RESID 324 (L): HA 4.096 4.096 4.543 -0.447 RESID 324 (L): CA 53.950 53.950 54.528 -0.578 RESID 324 (L): CB 41.658 41.658 41.079 0.579 RESID 324 (L): H 7.132 7.132 8.287 -1.155 RESID 325 (L): N 125.564 125.564 127.042 -1.478 RESID 325 (L): HA 4.129 4.129 4.657 -0.528 RESID 325 (L): CA 54.405 54.405 53.202 1.203 RESID 325 (L): CB 43.036 43.036 42.744 0.292 RESID 325 (L): H 8.134 8.134 9.092 -0.958 RESID 326 (L): N 118.623 118.623 124.022 -5.399 RESID 326 (L): HA 4.130 4.130 5.148 -1.018 RESID 326 (L): CA 54.580 54.580 53.498 1.083 RESID 326 (L): H 7.684 7.684 8.322 -0.638 RESID 327 (C): N 125.449 125.449 127.410 -1.961 RESID 327 (C): HA 4.595 4.595 4.579 0.016 RESID 327 (C): CA 60.667 60.667 57.887 2.780 RESID 327 (C): CB 30.903 30.903 28.418 2.485 RESID 327 (C): H 8.913 8.913 8.491 0.422 RESID 328 (D): N 129.303 129.303 128.210 1.093 RESID 328 (D): CB 41.512 41.512 40.833 0.679 RESID 328 (D): H 9.432 9.432 8.790 0.642 RESID 329 (G): N 114.897 114.897 107.704 7.193 RESID 329 (G): CA 46.054 46.054 46.671 -0.617 RESID 329 (G): H 10.289 10.289 8.336 1.953 RESID 330 (C): N 121.696 121.696 114.022 7.674 RESID 330 (C): HA 4.850 4.850 4.570 0.280 RESID 330 (C): CB 33.094 33.094 28.373 4.721 RESID 330 (C): H 8.128 8.128 7.960 0.168 RESID 331 (D): HA 4.818 4.818 4.561 0.257 RESID 331 (D): CB 41.377 41.377 41.170 0.207 RESID 332 (D): N 121.279 121.279 119.818 1.461 RESID 332 (D): HA 4.793 4.793 4.410 0.383 RESID 332 (D): CB 42.346 42.346 42.691 -0.346 RESID 332 (D): H 8.271 8.271 8.584 -0.313 RESID 333 (S): N 112.885 112.885 111.469 1.416 RESID 333 (S): HA 5.880 5.880 5.001 0.879 RESID 333 (S): CA 56.390 56.390 57.050 -0.659 RESID 333 (S): CB 66.089 66.089 64.700 1.389 RESID 333 (S): H 7.819 7.819 7.946 -0.127 RESID 334 (Y): N 119.816 119.816 121.807 -1.991 RESID 334 (Y): HA 5.372 5.372 4.596 0.776 RESID 334 (Y): CA 56.183 56.183 57.620 -1.437 RESID 334 (Y): CB 44.513 44.513 43.525 0.988 RESID 334 (Y): H 8.592 8.592 8.733 -0.141 RESID 335 (H): N 122.340 122.340 119.257 3.083 RESID 335 (H): HA 5.193 5.193 5.114 0.079 RESID 335 (H): CA 58.016 58.016 54.029 3.987 RESID 335 (H): CB 30.573 30.573 31.483 -0.910 RESID 335 (H): H 8.975 8.975 8.783 0.192 RESID 336 (T): N 112.321 112.321 118.280 -5.959 RESID 336 (T): HA 3.569 3.569 3.856 -0.287 RESID 336 (T): CA 64.792 64.792 66.129 -1.337 RESID 336 (T): CB 65.853 65.853 68.698 -2.845 RESID 336 (T): H 8.721 8.721 7.944 0.777 RESID 337 (F): N 110.965 110.965 113.011 -2.046 RESID 337 (F): HA 4.623 4.623 4.725 -0.102 RESID 337 (F): CB 37.698 37.698 37.673 0.025 RESID 337 (F): H 6.503 6.503 7.451 -0.948 RESID 338 (C): N 123.523 123.523 118.979 4.544 RESID 338 (C): HA 4.368 4.368 4.540 -0.172 RESID 338 (C): CA 61.854 61.854 59.847 2.007 RESID 338 (C): CB 31.130 31.130 26.342 4.788 RESID 338 (C): H 7.299 7.299 7.093 0.206 RESID 339 (L): N 119.082 119.082 120.873 -1.791 RESID 339 (L): HA 3.946 3.946 4.372 -0.426 RESID 339 (L): CA 55.368 55.368 55.825 -0.457 RESID 339 (L): CB 44.141 44.141 42.743 1.398 RESID 339 (L): H 6.423 6.423 7.661 -1.238 RESID 340 (I): N 117.875 117.875 113.472 4.403 RESID 340 (I): HA 4.221 4.221 4.690 -0.469 RESID 340 (I): CA 57.694 57.694 58.066 -0.373 RESID 340 (I): CB 40.082 40.082 38.952 1.130 RESID 340 (I): H 8.037 8.037 7.906 0.131 RESID 341 (P): HA 5.003 5.003 4.474 0.529 RESID 341 (P): CA 62.027 62.027 62.783 -0.756 RESID 341 (P): CB 33.032 33.032 30.901 2.131 RESID 342 (P): HA 4.386 4.386 4.281 0.105 RESID 342 (P): CA 62.874 62.874 63.545 -0.671 RESID 342 (P): CB 32.103 32.103 32.214 -0.111 RESID 343 (L): N 119.708 119.708 124.577 -4.869 RESID 343 (L): HA 4.486 4.486 4.291 0.195 RESID 343 (L): CA 53.310 53.310 54.329 -1.019 RESID 343 (L): CB 43.415 43.415 42.192 1.223 RESID 343 (L): H 7.666 7.666 8.882 -1.216 RESID 344 (H): HA 4.356 4.356 4.285 0.071 RESID 344 (H): CA 57.617 57.617 58.288 -0.672 RESID 344 (H): CB 30.462 30.462 30.244 0.218 RESID 345 (D): N 115.261 115.261 114.720 0.541 RESID 345 (D): HA 4.794 4.794 4.562 0.232 RESID 345 (D): CB 43.637 43.637 43.089 0.548 RESID 345 (D): H 7.517 7.517 7.620 -0.103 RESID 346 (V): N 123.315 123.315 118.531 4.784 RESID 346 (V): HA 3.707 3.707 4.184 -0.477 RESID 346 (V): CA 61.050 61.050 60.146 0.904 RESID 346 (V): CB 32.389 32.389 30.485 1.904 RESID 346 (V): H 8.773 8.773 8.280 0.493 RESID 347 (P): HA 4.351 4.351 4.320 0.031 RESID 347 (P): CA 62.858 62.858 63.090 -0.232 RESID 347 (P): CB 31.746 31.746 32.411 -0.665 RESID 348 (K): N 121.135 121.135 120.234 0.901 RESID 348 (K): HA 4.191 4.191 4.239 -0.048 RESID 348 (K): CA 56.833 56.833 56.723 0.110 RESID 348 (K): CB 32.537 32.537 32.214 0.323 RESID 348 (K): H 8.581 8.581 8.356 0.225 RESID 349 (G): N 108.616 108.616 108.139 0.477 RESID 349 (G): CA 43.970 43.970 44.989 -1.018 RESID 349 (G): H 8.286 8.286 8.039 0.247 RESID 350 (D): N 120.253 120.253 120.568 -0.315 RESID 350 (D): HA 4.638 4.638 4.829 -0.191 RESID 350 (D): CB 41.863 41.863 39.888 1.976 RESID 350 (D): H 8.235 8.235 8.490 -0.255 RESID 351 (W): N 124.443 124.443 121.034 3.409 RESID 351 (W): HA 4.494 4.494 4.877 -0.383 RESID 351 (W): CA 59.903 59.903 57.221 2.682 RESID 351 (W): CB 31.221 31.221 31.822 -0.601 RESID 351 (W): H 9.548 9.548 7.327 2.221 RESID 352 (R): N 124.482 124.482 122.385 2.097 RESID 352 (R): HA 4.966 4.966 3.772 1.194 RESID 352 (R): CA 52.486 52.486 53.809 -1.323 RESID 352 (R): CB 33.767 33.767 33.442 0.325 RESID 352 (R): H 6.761 6.761 7.400 -0.639 RESID 353 (C): N 124.884 124.884 118.276 6.608 RESID 353 (C): HA 3.709 3.709 4.697 -0.988 RESID 353 (C): CA 56.662 56.662 55.285 1.377 RESID 353 (C): CB 29.954 29.954 26.811 3.143 RESID 353 (C): H 8.955 8.955 8.092 0.863 RESID 354 (P): HA 3.961 3.961 4.063 -0.102 RESID 354 (P): CA 65.401 65.401 65.397 0.004 RESID 355 (K): N 118.518 118.518 118.693 -0.175 RESID 355 (K): HA 4.053 4.053 3.996 0.057 RESID 355 (K): CA 59.467 59.467 59.080 0.388 RESID 355 (K): CB 32.404 32.404 32.201 0.203 RESID 355 (K): H 7.769 7.769 7.742 0.027 RESID 356 (C): N 124.003 124.003 116.938 7.065 RESID 356 (C): HA 3.823 3.823 4.037 -0.214 RESID 356 (C): CA 65.005 65.005 62.611 2.394 RESID 356 (C): CB 28.457 28.457 26.022 2.435 RESID 356 (C): H 8.367 8.367 7.354 1.013 RESID 357 (L): N 119.215 119.215 119.234 -0.019 RESID 357 (L): HA 3.935 3.935 4.039 -0.104 RESID 357 (L): CA 55.872 55.872 56.981 -1.109 RESID 357 (L): CB 41.937 41.937 41.596 0.341 RESID 357 (L): H 7.987 7.987 7.240 0.747 RESID 358 (A): N 120.997 120.997 121.639 -0.642 RESID 358 (A): HA 4.190 4.190 4.004 0.186 RESID 358 (A): CA 52.818 52.818 54.267 -1.450 RESID 358 (A): CB 18.606 18.606 18.302 0.305 RESID 358 (A): H 7.336 7.336 7.926 -0.590 RESID 359 (Q): N 117.963 117.963 117.134 0.829 RESID 359 (Q): HA 4.238 4.238 4.033 0.205 RESID 359 (Q): CA 55.666 55.666 56.681 -1.015 RESID 359 (Q): CB 29.482 29.482 28.951 0.531 RESID 359 (Q): H 7.637 7.637 7.837 -0.200 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.373 -0.570 RESID 309 (L): -1.734 0.153 ----- -0.728 ----- 0.364 RESID 310 (Y): 1.456 0.212 ----- -1.121 0.081 0.578 RESID 311 (V): 0.749 -0.338 ----- -0.546 0.199 0.125 RESID 312 (C): 3.815 -0.209 ----- -0.594 5.865 -0.619 RESID 313 (L): 2.811 0.093 ----- -0.470 0.519 0.197 RESID 314 (L): 1.368 0.457 ----- -0.445 0.845 0.938 RESID 315 (C): 0.136 0.532 ----- -2.110 2.739 0.261 RESID 316 (G): 4.819 ----- ----- 0.774 ----- -0.219 RESID 317 (S): 0.380 0.390 ----- ----- 0.899 0.332 RESID 318 (G): 6.417 ----- ----- -1.010 ----- 0.459 RESID 319 (N): 4.201 -0.025 ----- ----- -0.290 -0.094 RESID 320 (D): -4.100 -0.345 ----- 1.296 0.997 0.832 RESID 321 (E): -7.272 -0.306 ----- 0.898 ----- 0.708 RESID 322 (D): 0.413 -0.254 ----- -0.829 -1.483 0.472 RESID 323 (R): 1.765 -0.266 ----- 0.380 -0.292 0.331 RESID 324 (L): -0.891 -0.447 ----- -0.578 0.579 -1.155 RESID 325 (L): -1.478 -0.528 ----- 1.203 0.292 -0.958 RESID 326 (L): -5.399 -1.018 ----- 1.083 ----- -0.638 RESID 327 (C): -1.961 0.016 ----- 2.780 2.485 0.422 RESID 328 (D): 1.093 ----- ----- ----- 0.679 0.642 RESID 329 (G): 7.193 ----- ----- -0.617 ----- 1.953 RESID 330 (C): 7.674 0.280 ----- ----- 4.721 0.168 RESID 331 (D): ----- 0.257 ----- ----- 0.207 ----- RESID 332 (D): 1.461 0.383 ----- ----- -0.346 -0.313 RESID 333 (S): 1.416 0.879 ----- -0.659 1.389 -0.127 RESID 334 (Y): -1.991 0.776 ----- -1.437 0.988 -0.141 RESID 335 (H): 3.083 0.079 ----- 3.987 -0.910 0.192 RESID 336 (T): -5.959 -0.287 ----- -1.337 -2.845 0.777 RESID 337 (F): -2.046 -0.102 ----- ----- 0.025 -0.948 RESID 338 (C): 4.544 -0.172 ----- 2.007 4.788 0.206 RESID 339 (L): -1.791 -0.426 ----- -0.457 1.398 -1.238 RESID 340 (I): 4.403 -0.469 ----- -0.373 1.130 0.131 RESID 341 (P): ----- 0.529 ----- -0.756 2.131 ----- RESID 342 (P): ----- 0.105 ----- -0.671 -0.111 ----- RESID 343 (L): -4.869 0.195 ----- -1.019 1.223 -1.216 RESID 344 (H): ----- 0.071 ----- -0.672 0.218 ----- RESID 345 (D): 0.541 0.232 ----- ----- 0.548 -0.103 RESID 346 (V): 4.784 -0.477 ----- 0.904 1.904 0.493 RESID 347 (P): ----- 0.031 ----- -0.232 -0.665 ----- RESID 348 (K): 0.901 -0.048 ----- 0.110 0.323 0.225 RESID 349 (G): 0.477 ----- ----- -1.018 ----- 0.247 RESID 350 (D): -0.315 -0.191 ----- ----- 1.976 -0.255 RESID 351 (W): 3.409 -0.383 ----- 2.682 -0.601 2.221 RESID 352 (R): 2.097 1.194 ----- -1.323 0.325 -0.639 RESID 353 (C): 6.608 -0.988 ----- 1.377 3.143 0.863 RESID 354 (P): ----- -0.102 ----- 0.004 ----- ----- RESID 355 (K): -0.175 0.057 ----- 0.388 0.203 0.027 RESID 356 (C): 7.065 -0.214 ----- 2.394 2.435 1.013 RESID 357 (L): -0.019 -0.104 ----- -1.109 0.341 0.747 RESID 358 (A): -0.642 0.186 ----- -1.450 0.305 -0.590 RESID 359 (Q): 0.829 0.205 ----- -1.015 0.531 -0.200 DATA CS_STAT_INFO N RMS: 3.654 ppm Count: 46 Average Difference: -0.882 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 47 Average Difference: -0.002 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 42 Average Difference: 0.007 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 45 Average Difference: -0.910 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 47 Average Difference: -0.111 +/- 0.727 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 118.914 -0.488 RESID 307 (V): HA 3.931 3.931 3.963 -0.032 RESID 307 (V): CB 32.181 32.181 32.082 0.099 RESID 307 (V): H 7.927 7.927 8.686 -0.759 RESID 308 (D): CB 41.130 41.130 39.675 1.455 RESID 308 (D): H 7.897 7.897 8.318 -0.421 RESID 309 (L): N 117.182 117.182 118.899 -1.717 RESID 309 (L): HA 4.113 4.113 3.978 0.135 RESID 309 (L): CA 55.279 55.279 56.564 -1.285 RESID 309 (L): H 7.493 7.493 7.198 0.295 RESID 310 (Y): N 118.773 118.773 114.560 4.213 RESID 310 (Y): HA 4.538 4.538 4.474 0.064 RESID 310 (Y): CA 57.874 57.874 56.648 1.226 RESID 310 (Y): CB 37.551 37.551 37.653 -0.102 RESID 310 (Y): H 7.458 7.458 6.716 0.742 RESID 311 (V): N 118.252 118.252 117.946 0.306 RESID 311 (V): HA 3.976 3.976 4.196 -0.220 RESID 311 (V): CA 59.373 59.373 59.287 0.086 RESID 311 (V): CB 35.587 35.587 34.637 0.950 RESID 311 (V): H 7.785 7.785 8.141 -0.356 RESID 312 (C): N 125.429 125.429 119.646 5.783 RESID 312 (C): HA 3.839 3.839 4.017 -0.178 RESID 312 (C): CA 58.415 58.415 59.072 -0.656 RESID 312 (C): CB 31.585 31.585 25.721 5.864 RESID 312 (C): H 7.531 7.531 8.032 -0.501 RESID 313 (L): N 130.689 130.689 127.802 2.887 RESID 313 (L): HA 3.891 3.891 3.845 0.046 RESID 313 (L): CA 57.173 57.173 57.600 -0.427 RESID 313 (L): CB 42.470 42.470 41.875 0.595 RESID 313 (L): H 8.453 8.453 7.938 0.515 RESID 314 (L): N 118.705 118.705 117.476 1.229 RESID 314 (L): HA 4.504 4.504 4.068 0.436 RESID 314 (L): CA 56.415 56.415 56.878 -0.463 RESID 314 (L): CB 42.668 42.668 41.825 0.843 RESID 314 (L): H 8.521 8.521 7.657 0.864 RESID 315 (C): N 117.143 117.143 117.052 0.091 RESID 315 (C): HA 5.045 5.045 4.528 0.517 RESID 315 (C): CA 58.541 58.541 60.534 -1.993 RESID 315 (C): CB 31.635 31.635 28.971 2.664 RESID 315 (C): H 8.143 8.143 7.955 0.188 RESID 316 (G): N 112.839 112.839 108.160 4.679 RESID 316 (G): CA 46.276 46.276 45.534 0.742 RESID 316 (G): H 7.936 7.936 8.097 -0.161 RESID 317 (S): N 115.704 115.704 115.444 0.260 RESID 317 (S): HA 4.839 4.839 4.458 0.381 RESID 317 (S): CB 64.609 64.609 63.640 0.969 RESID 317 (S): H 8.546 8.546 8.200 0.346 RESID 318 (G): N 115.910 115.910 109.755 6.155 RESID 318 (G): CA 44.994 44.994 46.036 -1.042 RESID 318 (G): H 9.167 9.167 8.719 0.448 RESID 319 (N): N 117.682 117.682 113.678 4.004 RESID 319 (N): HA 4.599 4.599 4.604 -0.005 RESID 319 (N): CB 38.457 38.457 38.704 -0.247 RESID 319 (N): H 8.113 8.113 8.197 -0.084 RESID 320 (D): N 117.820 117.820 122.408 -4.588 RESID 320 (D): HA 4.320 4.320 4.682 -0.362 RESID 320 (D): CA 56.114 56.114 54.180 1.934 RESID 320 (D): CB 40.355 40.355 39.471 0.884 RESID 320 (D): H 9.087 9.087 8.221 0.866 RESID 321 (E): N 115.267 115.267 123.193 -7.926 RESID 321 (E): HA 3.720 3.720 3.920 -0.200 RESID 321 (E): CA 60.460 60.460 59.459 1.001 RESID 321 (E): H 8.859 8.859 8.027 0.832 RESID 322 (D): N 115.313 115.313 115.904 -0.591 RESID 322 (D): HA 4.298 4.298 4.492 -0.194 RESID 322 (D): CA 54.579 54.579 55.913 -1.334 RESID 322 (D): CB 39.136 39.136 40.622 -1.486 RESID 322 (D): H 9.182 9.182 8.672 0.510 RESID 323 (R): N 118.426 118.426 116.479 1.947 RESID 323 (R): HA 4.314 4.314 4.583 -0.269 RESID 323 (R): CA 54.783 54.783 54.655 0.128 RESID 323 (R): CB 31.199 31.199 31.450 -0.251 RESID 323 (R): H 7.902 7.902 7.610 0.292 RESID 324 (L): N 124.096 124.096 125.025 -0.929 RESID 324 (L): HA 4.096 4.096 4.517 -0.421 RESID 324 (L): CA 53.950 53.950 55.031 -1.081 RESID 324 (L): CB 41.658 41.658 42.076 -0.418 RESID 324 (L): H 7.132 7.132 8.314 -1.182 RESID 325 (L): N 125.564 125.564 127.444 -1.880 RESID 325 (L): HA 4.129 4.129 4.673 -0.544 RESID 325 (L): CA 54.405 54.405 53.077 1.328 RESID 325 (L): CB 43.036 43.036 42.542 0.494 RESID 325 (L): H 8.134 8.134 9.126 -0.992 RESID 326 (L): N 118.623 118.623 123.984 -5.361 RESID 326 (L): HA 4.130 4.130 5.266 -1.136 RESID 326 (L): CA 54.580 54.580 53.761 0.820 RESID 326 (L): H 7.684 7.684 8.282 -0.598 RESID 327 (C): N 125.449 125.449 127.504 -2.055 RESID 327 (C): HA 4.595 4.595 4.627 -0.032 RESID 327 (C): CA 60.667 60.667 58.097 2.570 RESID 327 (C): CB 30.903 30.903 28.565 2.338 RESID 327 (C): H 8.913 8.913 8.498 0.415 RESID 328 (D): N 129.303 129.303 128.268 1.035 RESID 328 (D): CB 41.512 41.512 40.886 0.626 RESID 328 (D): H 9.432 9.432 8.787 0.645 RESID 329 (G): N 114.897 114.897 107.699 7.198 RESID 329 (G): CA 46.054 46.054 46.700 -0.646 RESID 329 (G): H 10.289 10.289 8.349 1.940 RESID 330 (C): N 121.696 121.696 113.703 7.993 RESID 330 (C): HA 4.850 4.850 4.581 0.269 RESID 330 (C): CB 33.094 33.094 28.410 4.684 RESID 330 (C): H 8.128 8.128 7.962 0.166 RESID 331 (D): HA 4.818 4.818 4.536 0.282 RESID 331 (D): CB 41.377 41.377 41.298 0.079 RESID 332 (D): N 121.279 121.279 121.073 0.206 RESID 332 (D): HA 4.793 4.793 4.602 0.191 RESID 332 (D): CB 42.346 42.346 42.586 -0.239 RESID 332 (D): H 8.271 8.271 8.758 -0.487 RESID 333 (S): N 112.885 112.885 112.823 0.062 RESID 333 (S): HA 5.880 5.880 5.130 0.750 RESID 333 (S): CA 56.390 56.390 57.779 -1.389 RESID 333 (S): CB 66.089 66.089 65.769 0.320 RESID 333 (S): H 7.819 7.819 8.094 -0.275 RESID 334 (Y): N 119.816 119.816 120.417 -0.601 RESID 334 (Y): HA 5.372 5.372 4.571 0.801 RESID 334 (Y): CA 56.183 56.183 57.474 -1.290 RESID 334 (Y): CB 44.513 44.513 43.456 1.057 RESID 334 (Y): H 8.592 8.592 8.752 -0.160 RESID 335 (H): N 122.340 122.340 119.163 3.177 RESID 335 (H): HA 5.193 5.193 5.054 0.139 RESID 335 (H): CA 58.016 58.016 54.565 3.451 RESID 335 (H): CB 30.573 30.573 31.225 -0.652 RESID 335 (H): H 8.975 8.975 8.776 0.199 RESID 336 (T): N 112.321 112.321 118.069 -5.748 RESID 336 (T): HA 3.569 3.569 3.849 -0.280 RESID 336 (T): CA 64.792 64.792 65.592 -0.800 RESID 336 (T): CB 65.853 65.853 68.824 -2.971 RESID 336 (T): H 8.721 8.721 7.966 0.755 RESID 337 (F): N 110.965 110.965 112.525 -1.560 RESID 337 (F): HA 4.623 4.623 4.789 -0.166 RESID 337 (F): CB 37.698 37.698 37.574 0.124 RESID 337 (F): H 6.503 6.503 7.381 -0.878 RESID 338 (C): N 123.523 123.523 119.010 4.513 RESID 338 (C): HA 4.368 4.368 4.561 -0.193 RESID 338 (C): CA 61.854 61.854 59.801 2.053 RESID 338 (C): CB 31.130 31.130 26.537 4.593 RESID 338 (C): H 7.299 7.299 7.219 0.080 RESID 339 (L): N 119.082 119.082 120.624 -1.542 RESID 339 (L): HA 3.946 3.946 4.553 -0.607 RESID 339 (L): CA 55.368 55.368 55.782 -0.414 RESID 339 (L): CB 44.141 44.141 42.904 1.237 RESID 339 (L): H 6.423 6.423 7.678 -1.255 RESID 340 (I): N 117.875 117.875 113.616 4.259 RESID 340 (I): HA 4.221 4.221 4.689 -0.468 RESID 340 (I): CA 57.694 57.694 58.080 -0.386 RESID 340 (I): CB 40.082 40.082 38.930 1.152 RESID 340 (I): H 8.037 8.037 7.907 0.130 RESID 341 (P): HA 5.003 5.003 4.478 0.525 RESID 341 (P): CA 62.027 62.027 62.797 -0.770 RESID 341 (P): CB 33.032 33.032 30.909 2.123 RESID 342 (P): HA 4.386 4.386 4.294 0.092 RESID 342 (P): CA 62.874 62.874 63.684 -0.811 RESID 342 (P): CB 32.103 32.103 32.244 -0.141 RESID 343 (L): N 119.708 119.708 123.302 -3.594 RESID 343 (L): HA 4.486 4.486 4.189 0.297 RESID 343 (L): CA 53.310 53.310 54.196 -0.886 RESID 343 (L): CB 43.415 43.415 42.494 0.921 RESID 343 (L): H 7.666 7.666 8.646 -0.980 RESID 344 (H): HA 4.356 4.356 4.329 0.027 RESID 344 (H): CA 57.617 57.617 58.103 -0.486 RESID 344 (H): CB 30.462 30.462 30.017 0.445 RESID 345 (D): N 115.261 115.261 113.302 1.959 RESID 345 (D): HA 4.794 4.794 4.389 0.405 RESID 345 (D): CB 43.637 43.637 42.424 1.213 RESID 345 (D): H 7.517 7.517 7.553 -0.036 RESID 346 (V): N 123.315 123.315 119.530 3.785 RESID 346 (V): HA 3.707 3.707 4.152 -0.445 RESID 346 (V): CA 61.050 61.050 60.185 0.865 RESID 346 (V): CB 32.389 32.389 32.531 -0.141 RESID 346 (V): H 8.773 8.773 8.228 0.545 RESID 347 (P): HA 4.351 4.351 4.377 -0.026 RESID 347 (P): CA 62.858 62.858 63.282 -0.424 RESID 347 (P): CB 31.746 31.746 32.342 -0.596 RESID 348 (K): N 121.135 121.135 122.499 -1.364 RESID 348 (K): HA 4.191 4.191 4.217 -0.026 RESID 348 (K): CA 56.833 56.833 56.645 0.188 RESID 348 (K): CB 32.537 32.537 31.305 1.232 RESID 348 (K): H 8.581 8.581 8.569 0.012 RESID 349 (G): N 108.616 108.616 108.119 0.497 RESID 349 (G): CA 43.970 43.970 44.863 -0.893 RESID 349 (G): H 8.286 8.286 7.623 0.663 RESID 350 (D): N 120.253 120.253 120.487 -0.234 RESID 350 (D): HA 4.638 4.638 4.862 -0.224 RESID 350 (D): CB 41.863 41.863 39.955 1.908 RESID 350 (D): H 8.235 8.235 8.312 -0.077 RESID 351 (W): N 124.443 124.443 123.152 1.291 RESID 351 (W): HA 4.494 4.494 4.761 -0.267 RESID 351 (W): CA 59.903 59.903 57.292 2.611 RESID 351 (W): CB 31.221 31.221 30.854 0.367 RESID 351 (W): H 9.548 9.548 7.613 1.935 RESID 352 (R): N 124.482 124.482 121.935 2.547 RESID 352 (R): HA 4.966 4.966 3.794 1.172 RESID 352 (R): CA 52.486 52.486 53.971 -1.485 RESID 352 (R): CB 33.767 33.767 33.234 0.532 RESID 352 (R): H 6.761 6.761 7.484 -0.723 RESID 353 (C): N 124.884 124.884 118.301 6.583 RESID 353 (C): HA 3.709 3.709 4.726 -1.017 RESID 353 (C): CA 56.662 56.662 55.314 1.348 RESID 353 (C): CB 29.954 29.954 26.801 3.153 RESID 353 (C): H 8.955 8.955 8.099 0.856 RESID 354 (P): HA 3.961 3.961 4.074 -0.113 RESID 354 (P): CA 65.401 65.401 65.392 0.009 RESID 355 (K): N 118.518 118.518 118.718 -0.200 RESID 355 (K): HA 4.053 4.053 3.989 0.064 RESID 355 (K): CA 59.467 59.467 59.070 0.397 RESID 355 (K): CB 32.404 32.404 32.215 0.188 RESID 355 (K): H 7.769 7.769 7.743 0.026 RESID 356 (C): N 124.003 124.003 117.113 6.890 RESID 356 (C): HA 3.823 3.823 4.053 -0.230 RESID 356 (C): CA 65.005 65.005 62.789 2.216 RESID 356 (C): CB 28.457 28.457 25.887 2.570 RESID 356 (C): H 8.367 8.367 7.424 0.943 RESID 357 (L): N 119.215 119.215 120.430 -1.215 RESID 357 (L): HA 3.935 3.935 4.005 -0.070 RESID 357 (L): CA 55.872 55.872 57.279 -1.407 RESID 357 (L): CB 41.937 41.937 41.463 0.474 RESID 357 (L): H 7.987 7.987 7.310 0.677 RESID 358 (A): N 120.997 120.997 120.326 0.671 RESID 358 (A): HA 4.190 4.190 4.023 0.167 RESID 358 (A): CA 52.818 52.818 54.319 -1.501 RESID 358 (A): CB 18.606 18.606 18.331 0.275 RESID 358 (A): H 7.336 7.336 7.853 -0.517 RESID 359 (Q): N 117.963 117.963 117.085 0.878 RESID 359 (Q): HA 4.238 4.238 4.087 0.151 RESID 359 (Q): CA 55.666 55.666 56.230 -0.564 RESID 359 (Q): CB 29.482 29.482 28.542 0.940 RESID 359 (Q): H 7.637 7.637 7.729 -0.092 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.455 -0.421 RESID 309 (L): -1.717 0.135 ----- -1.285 ----- 0.295 RESID 310 (Y): 4.213 0.064 ----- 1.226 -0.102 0.742 RESID 311 (V): 0.306 -0.220 ----- 0.086 0.950 -0.356 RESID 312 (C): 5.783 -0.178 ----- -0.656 5.864 -0.501 RESID 313 (L): 2.887 0.046 ----- -0.427 0.595 0.515 RESID 314 (L): 1.229 0.436 ----- -0.463 0.843 0.864 RESID 315 (C): 0.091 0.517 ----- -1.993 2.664 0.188 RESID 316 (G): 4.679 ----- ----- 0.742 ----- -0.161 RESID 317 (S): 0.260 0.381 ----- ----- 0.969 0.346 RESID 318 (G): 6.155 ----- ----- -1.042 ----- 0.448 RESID 319 (N): 4.004 -0.005 ----- ----- -0.247 -0.084 RESID 320 (D): -4.588 -0.362 ----- 1.934 0.884 0.866 RESID 321 (E): -7.926 -0.200 ----- 1.001 ----- 0.832 RESID 322 (D): -0.591 -0.194 ----- -1.334 -1.486 0.510 RESID 323 (R): 1.947 -0.269 ----- 0.128 -0.251 0.292 RESID 324 (L): -0.929 -0.421 ----- -1.081 -0.418 -1.182 RESID 325 (L): -1.880 -0.544 ----- 1.328 0.494 -0.992 RESID 326 (L): -5.361 -1.136 ----- 0.820 ----- -0.598 RESID 327 (C): -2.055 -0.032 ----- 2.570 2.338 0.415 RESID 328 (D): 1.035 ----- ----- ----- 0.626 0.645 RESID 329 (G): 7.198 ----- ----- -0.646 ----- 1.940 RESID 330 (C): 7.993 0.269 ----- ----- 4.684 0.166 RESID 331 (D): ----- 0.282 ----- ----- 0.079 ----- RESID 332 (D): 0.206 0.191 ----- ----- -0.239 -0.487 RESID 333 (S): 0.062 0.750 ----- -1.389 0.320 -0.275 RESID 334 (Y): -0.601 0.801 ----- -1.290 1.057 -0.160 RESID 335 (H): 3.177 0.139 ----- 3.451 -0.652 0.199 RESID 336 (T): -5.748 -0.280 ----- -0.800 -2.971 0.755 RESID 337 (F): -1.560 -0.166 ----- ----- 0.124 -0.878 RESID 338 (C): 4.513 -0.193 ----- 2.053 4.593 0.080 RESID 339 (L): -1.542 -0.607 ----- -0.414 1.237 -1.255 RESID 340 (I): 4.259 -0.468 ----- -0.386 1.152 0.130 RESID 341 (P): ----- 0.525 ----- -0.770 2.123 ----- RESID 342 (P): ----- 0.092 ----- -0.811 -0.141 ----- RESID 343 (L): -3.594 0.297 ----- -0.886 0.921 -0.980 RESID 344 (H): ----- 0.027 ----- -0.486 0.445 ----- RESID 345 (D): 1.959 0.405 ----- ----- 1.213 -0.036 RESID 346 (V): 3.785 -0.445 ----- 0.865 -0.141 0.545 RESID 347 (P): ----- -0.026 ----- -0.424 -0.596 ----- RESID 348 (K): -1.364 -0.026 ----- 0.188 1.232 0.012 RESID 349 (G): 0.497 ----- ----- -0.893 ----- 0.663 RESID 350 (D): -0.234 -0.224 ----- ----- 1.908 -0.077 RESID 351 (W): 1.291 -0.267 ----- 2.611 0.367 1.935 RESID 352 (R): 2.547 1.172 ----- -1.485 0.532 -0.723 RESID 353 (C): 6.583 -1.017 ----- 1.348 3.153 0.856 RESID 354 (P): ----- -0.113 ----- 0.009 ----- ----- RESID 355 (K): -0.200 0.064 ----- 0.397 0.188 0.026 RESID 356 (C): 6.890 -0.230 ----- 2.216 2.570 0.943 RESID 357 (L): -1.215 -0.070 ----- -1.407 0.474 0.677 RESID 358 (A): 0.671 0.167 ----- -1.501 0.275 -0.517 RESID 359 (Q): 0.878 0.151 ----- -0.564 0.940 -0.092 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 46 Average Difference: -0.946 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 47 Average Difference: 0.017 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 42 Average Difference: -0.013 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.783 ppm Count: 45 Average Difference: -0.892 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 47 Average Difference: -0.114 +/- 0.709 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.948 -1.522 RESID 307 (V): HA 3.931 3.931 3.918 0.013 RESID 307 (V): CB 32.181 32.181 31.944 0.237 RESID 307 (V): H 7.927 7.927 8.672 -0.745 RESID 308 (D): CB 41.130 41.130 39.774 1.356 RESID 308 (D): H 7.897 7.897 8.222 -0.325 RESID 309 (L): N 117.182 117.182 118.770 -1.588 RESID 309 (L): HA 4.113 4.113 3.946 0.167 RESID 309 (L): CA 55.279 55.279 56.254 -0.975 RESID 309 (L): H 7.493 7.493 7.000 0.493 RESID 310 (Y): N 118.773 118.773 117.183 1.590 RESID 310 (Y): HA 4.538 4.538 4.385 0.153 RESID 310 (Y): CA 57.874 57.874 57.900 -0.026 RESID 310 (Y): CB 37.551 37.551 37.564 -0.013 RESID 310 (Y): H 7.458 7.458 6.364 1.094 RESID 311 (V): N 118.252 118.252 116.174 2.078 RESID 311 (V): HA 3.976 3.976 4.347 -0.371 RESID 311 (V): CA 59.373 59.373 59.587 -0.214 RESID 311 (V): CB 35.587 35.587 35.704 -0.117 RESID 311 (V): H 7.785 7.785 8.091 -0.306 RESID 312 (C): N 125.429 125.429 120.522 4.907 RESID 312 (C): HA 3.839 3.839 4.043 -0.204 RESID 312 (C): CA 58.415 58.415 58.920 -0.505 RESID 312 (C): CB 31.585 31.585 25.842 5.743 RESID 312 (C): H 7.531 7.531 8.229 -0.698 RESID 313 (L): N 130.689 130.689 128.095 2.594 RESID 313 (L): HA 3.891 3.891 3.808 0.083 RESID 313 (L): CA 57.173 57.173 57.768 -0.595 RESID 313 (L): CB 42.470 42.470 42.013 0.458 RESID 313 (L): H 8.453 8.453 8.176 0.277 RESID 314 (L): N 118.705 118.705 117.342 1.363 RESID 314 (L): HA 4.504 4.504 4.029 0.475 RESID 314 (L): CA 56.415 56.415 56.841 -0.426 RESID 314 (L): CB 42.668 42.668 41.782 0.886 RESID 314 (L): H 8.521 8.521 7.573 0.948 RESID 315 (C): N 117.143 117.143 116.813 0.330 RESID 315 (C): HA 5.045 5.045 4.505 0.540 RESID 315 (C): CA 58.541 58.541 60.608 -2.067 RESID 315 (C): CB 31.635 31.635 28.998 2.637 RESID 315 (C): H 8.143 8.143 7.863 0.280 RESID 316 (G): N 112.839 112.839 108.015 4.824 RESID 316 (G): CA 46.276 46.276 45.556 0.720 RESID 316 (G): H 7.936 7.936 8.350 -0.414 RESID 317 (S): N 115.704 115.704 115.433 0.271 RESID 317 (S): HA 4.839 4.839 4.463 0.376 RESID 317 (S): CB 64.609 64.609 63.709 0.900 RESID 317 (S): H 8.546 8.546 8.210 0.336 RESID 318 (G): N 115.910 115.910 109.791 6.119 RESID 318 (G): CA 44.994 44.994 46.025 -1.031 RESID 318 (G): H 9.167 9.167 8.721 0.446 RESID 319 (N): N 117.682 117.682 113.773 3.909 RESID 319 (N): HA 4.599 4.599 4.622 -0.023 RESID 319 (N): CB 38.457 38.457 38.629 -0.172 RESID 319 (N): H 8.113 8.113 8.191 -0.078 RESID 320 (D): N 117.820 117.820 122.252 -4.432 RESID 320 (D): HA 4.320 4.320 4.624 -0.304 RESID 320 (D): CA 56.114 56.114 54.474 1.640 RESID 320 (D): CB 40.355 40.355 39.376 0.979 RESID 320 (D): H 9.087 9.087 8.227 0.860 RESID 321 (E): N 115.267 115.267 123.211 -7.944 RESID 321 (E): HA 3.720 3.720 3.928 -0.208 RESID 321 (E): CA 60.460 60.460 59.436 1.024 RESID 321 (E): H 8.859 8.859 8.145 0.714 RESID 322 (D): N 115.313 115.313 116.070 -0.757 RESID 322 (D): HA 4.298 4.298 4.498 -0.200 RESID 322 (D): CA 54.579 54.579 55.912 -1.333 RESID 322 (D): CB 39.136 39.136 40.618 -1.482 RESID 322 (D): H 9.182 9.182 8.684 0.498 RESID 323 (R): N 118.426 118.426 116.256 2.170 RESID 323 (R): HA 4.314 4.314 4.525 -0.211 RESID 323 (R): CA 54.783 54.783 54.458 0.325 RESID 323 (R): CB 31.199 31.199 31.518 -0.319 RESID 323 (R): H 7.902 7.902 7.557 0.345 RESID 324 (L): N 124.096 124.096 124.079 0.017 RESID 324 (L): HA 4.096 4.096 4.556 -0.460 RESID 324 (L): CA 53.950 53.950 54.808 -0.858 RESID 324 (L): CB 41.658 41.658 42.358 -0.700 RESID 324 (L): H 7.132 7.132 8.357 -1.225 RESID 325 (L): N 125.564 125.564 126.774 -1.210 RESID 325 (L): HA 4.129 4.129 4.695 -0.566 RESID 325 (L): CA 54.405 54.405 53.098 1.307 RESID 325 (L): CB 43.036 43.036 42.681 0.354 RESID 325 (L): H 8.134 8.134 9.107 -0.973 RESID 326 (L): N 118.623 118.623 124.057 -5.434 RESID 326 (L): HA 4.130 4.130 5.113 -0.983 RESID 326 (L): CA 54.580 54.580 53.786 0.794 RESID 326 (L): H 7.684 7.684 8.332 -0.648 RESID 327 (C): N 125.449 125.449 128.014 -2.565 RESID 327 (C): HA 4.595 4.595 4.496 0.099 RESID 327 (C): CA 60.667 60.667 58.397 2.270 RESID 327 (C): CB 30.903 30.903 27.988 2.915 RESID 327 (C): H 8.913 8.913 8.582 0.331 RESID 328 (D): N 129.303 129.303 128.223 1.080 RESID 328 (D): CB 41.512 41.512 40.890 0.622 RESID 328 (D): H 9.432 9.432 8.740 0.692 RESID 329 (G): N 114.897 114.897 107.037 7.860 RESID 329 (G): CA 46.054 46.054 46.655 -0.601 RESID 329 (G): H 10.289 10.289 8.144 2.145 RESID 330 (C): N 121.696 121.696 114.088 7.608 RESID 330 (C): HA 4.850 4.850 4.568 0.282 RESID 330 (C): CB 33.094 33.094 28.338 4.756 RESID 330 (C): H 8.128 8.128 7.950 0.178 RESID 331 (D): HA 4.818 4.818 4.632 0.186 RESID 331 (D): CB 41.377 41.377 41.072 0.305 RESID 332 (D): N 121.279 121.279 119.948 1.331 RESID 332 (D): HA 4.793 4.793 4.561 0.232 RESID 332 (D): CB 42.346 42.346 42.663 -0.317 RESID 332 (D): H 8.271 8.271 8.773 -0.502 RESID 333 (S): N 112.885 112.885 111.584 1.301 RESID 333 (S): HA 5.880 5.880 4.891 0.989 RESID 333 (S): CA 56.390 56.390 57.380 -0.990 RESID 333 (S): CB 66.089 66.089 65.679 0.410 RESID 333 (S): H 7.819 7.819 8.111 -0.292 RESID 334 (Y): N 119.816 119.816 120.648 -0.832 RESID 334 (Y): HA 5.372 5.372 4.557 0.815 RESID 334 (Y): CA 56.183 56.183 57.821 -1.638 RESID 334 (Y): CB 44.513 44.513 43.623 0.890 RESID 334 (Y): H 8.592 8.592 8.703 -0.111 RESID 335 (H): N 122.340 122.340 119.965 2.375 RESID 335 (H): HA 5.193 5.193 5.082 0.111 RESID 335 (H): CA 58.016 58.016 54.354 3.662 RESID 335 (H): CB 30.573 30.573 31.424 -0.851 RESID 335 (H): H 8.975 8.975 8.760 0.215 RESID 336 (T): N 112.321 112.321 117.544 -5.223 RESID 336 (T): HA 3.569 3.569 3.880 -0.311 RESID 336 (T): CA 64.792 64.792 65.260 -0.468 RESID 336 (T): CB 65.853 65.853 68.744 -2.891 RESID 336 (T): H 8.721 8.721 7.935 0.786 RESID 337 (F): N 110.965 110.965 111.818 -0.853 RESID 337 (F): HA 4.623 4.623 4.825 -0.202 RESID 337 (F): CB 37.698 37.698 37.463 0.235 RESID 337 (F): H 6.503 6.503 7.419 -0.916 RESID 338 (C): N 123.523 123.523 118.957 4.566 RESID 338 (C): HA 4.368 4.368 4.566 -0.198 RESID 338 (C): CA 61.854 61.854 59.742 2.112 RESID 338 (C): CB 31.130 31.130 26.570 4.560 RESID 338 (C): H 7.299 7.299 7.316 -0.017 RESID 339 (L): N 119.082 119.082 121.076 -1.994 RESID 339 (L): HA 3.946 3.946 4.359 -0.413 RESID 339 (L): CA 55.368 55.368 56.175 -0.807 RESID 339 (L): CB 44.141 44.141 42.700 1.441 RESID 339 (L): H 6.423 6.423 7.676 -1.253 RESID 340 (I): N 117.875 117.875 114.213 3.662 RESID 340 (I): HA 4.221 4.221 4.674 -0.453 RESID 340 (I): CA 57.694 57.694 57.749 -0.056 RESID 340 (I): CB 40.082 40.082 37.816 2.266 RESID 340 (I): H 8.037 8.037 7.879 0.158 RESID 341 (P): HA 5.003 5.003 4.473 0.530 RESID 341 (P): CA 62.027 62.027 62.905 -0.878 RESID 341 (P): CB 33.032 33.032 30.927 2.104 RESID 342 (P): HA 4.386 4.386 4.422 -0.036 RESID 342 (P): CA 62.874 62.874 63.624 -0.750 RESID 342 (P): CB 32.103 32.103 32.294 -0.191 RESID 343 (L): N 119.708 119.708 123.307 -3.599 RESID 343 (L): HA 4.486 4.486 4.183 0.303 RESID 343 (L): CA 53.310 53.310 54.260 -0.950 RESID 343 (L): CB 43.415 43.415 42.458 0.957 RESID 343 (L): H 7.666 7.666 8.647 -0.981 RESID 344 (H): HA 4.356 4.356 4.262 0.094 RESID 344 (H): CA 57.617 57.617 58.104 -0.487 RESID 344 (H): CB 30.462 30.462 30.254 0.208 RESID 345 (D): N 115.261 115.261 114.566 0.695 RESID 345 (D): HA 4.794 4.794 4.549 0.245 RESID 345 (D): CB 43.637 43.637 42.700 0.937 RESID 345 (D): H 7.517 7.517 7.579 -0.062 RESID 346 (V): N 123.315 123.315 121.614 1.701 RESID 346 (V): HA 3.707 3.707 4.151 -0.444 RESID 346 (V): CA 61.050 61.050 60.521 0.529 RESID 346 (V): CB 32.389 32.389 32.511 -0.122 RESID 346 (V): H 8.773 8.773 8.316 0.457 RESID 347 (P): HA 4.351 4.351 4.367 -0.016 RESID 347 (P): CA 62.858 62.858 63.255 -0.397 RESID 347 (P): CB 31.746 31.746 32.268 -0.522 RESID 348 (K): N 121.135 121.135 122.483 -1.348 RESID 348 (K): HA 4.191 4.191 4.208 -0.017 RESID 348 (K): CA 56.833 56.833 56.619 0.214 RESID 348 (K): CB 32.537 32.537 31.268 1.269 RESID 348 (K): H 8.581 8.581 8.566 0.015 RESID 349 (G): N 108.616 108.616 108.201 0.415 RESID 349 (G): CA 43.970 43.970 44.912 -0.942 RESID 349 (G): H 8.286 8.286 7.606 0.680 RESID 350 (D): N 120.253 120.253 120.931 -0.678 RESID 350 (D): HA 4.638 4.638 4.818 -0.180 RESID 350 (D): CB 41.863 41.863 39.595 2.268 RESID 350 (D): H 8.235 8.235 8.357 -0.122 RESID 351 (W): N 124.443 124.443 122.717 1.726 RESID 351 (W): HA 4.494 4.494 4.721 -0.227 RESID 351 (W): CA 59.903 59.903 57.405 2.498 RESID 351 (W): CB 31.221 31.221 30.904 0.317 RESID 351 (W): H 9.548 9.548 7.460 2.088 RESID 352 (R): N 124.482 124.482 122.554 1.928 RESID 352 (R): HA 4.966 4.966 3.670 1.296 RESID 352 (R): CA 52.486 52.486 53.293 -0.807 RESID 352 (R): CB 33.767 33.767 33.183 0.584 RESID 352 (R): H 6.761 6.761 7.399 -0.638 RESID 353 (C): N 124.884 124.884 119.103 5.781 RESID 353 (C): HA 3.709 3.709 4.557 -0.848 RESID 353 (C): CA 56.662 56.662 55.810 0.851 RESID 353 (C): CB 29.954 29.954 26.852 3.103 RESID 353 (C): H 8.955 8.955 7.683 1.272 RESID 354 (P): HA 3.961 3.961 4.055 -0.094 RESID 354 (P): CA 65.401 65.401 65.117 0.284 RESID 355 (K): N 118.518 118.518 118.717 -0.199 RESID 355 (K): HA 4.053 4.053 3.972 0.081 RESID 355 (K): CA 59.467 59.467 59.256 0.211 RESID 355 (K): CB 32.404 32.404 32.355 0.049 RESID 355 (K): H 7.769 7.769 7.730 0.039 RESID 356 (C): N 124.003 124.003 115.459 8.544 RESID 356 (C): HA 3.823 3.823 4.322 -0.499 RESID 356 (C): CA 65.005 65.005 60.501 4.504 RESID 356 (C): CB 28.457 28.457 26.064 2.393 RESID 356 (C): H 8.367 8.367 7.569 0.798 RESID 357 (L): N 119.215 119.215 121.797 -2.582 RESID 357 (L): HA 3.935 3.935 4.027 -0.092 RESID 357 (L): CA 55.872 55.872 57.242 -1.370 RESID 357 (L): CB 41.937 41.937 41.250 0.687 RESID 357 (L): H 7.987 7.987 7.431 0.556 RESID 358 (A): N 120.997 120.997 120.686 0.311 RESID 358 (A): HA 4.190 4.190 4.042 0.148 RESID 358 (A): CA 52.818 52.818 54.297 -1.479 RESID 358 (A): CB 18.606 18.606 18.182 0.424 RESID 358 (A): H 7.336 7.336 7.977 -0.641 RESID 359 (Q): N 117.963 117.963 117.240 0.723 RESID 359 (Q): HA 4.238 4.238 4.063 0.175 RESID 359 (Q): CA 55.666 55.666 56.421 -0.755 RESID 359 (Q): CB 29.482 29.482 28.864 0.618 RESID 359 (Q): H 7.637 7.637 7.821 -0.184 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.356 -0.325 RESID 309 (L): -1.588 0.167 ----- -0.975 ----- 0.493 RESID 310 (Y): 1.590 0.153 ----- -0.026 -0.013 1.094 RESID 311 (V): 2.078 -0.371 ----- -0.214 -0.117 -0.306 RESID 312 (C): 4.907 -0.204 ----- -0.505 5.743 -0.698 RESID 313 (L): 2.594 0.083 ----- -0.595 0.458 0.277 RESID 314 (L): 1.363 0.475 ----- -0.426 0.886 0.948 RESID 315 (C): 0.330 0.540 ----- -2.067 2.637 0.280 RESID 316 (G): 4.824 ----- ----- 0.720 ----- -0.414 RESID 317 (S): 0.271 0.376 ----- ----- 0.900 0.336 RESID 318 (G): 6.119 ----- ----- -1.031 ----- 0.446 RESID 319 (N): 3.909 -0.023 ----- ----- -0.172 -0.078 RESID 320 (D): -4.432 -0.304 ----- 1.640 0.979 0.860 RESID 321 (E): -7.944 -0.208 ----- 1.024 ----- 0.714 RESID 322 (D): -0.757 -0.200 ----- -1.333 -1.482 0.498 RESID 323 (R): 2.170 -0.211 ----- 0.325 -0.319 0.345 RESID 324 (L): 0.017 -0.460 ----- -0.858 -0.700 -1.225 RESID 325 (L): -1.210 -0.566 ----- 1.307 0.354 -0.973 RESID 326 (L): -5.434 -0.983 ----- 0.794 ----- -0.648 RESID 327 (C): -2.565 0.099 ----- 2.270 2.915 0.331 RESID 328 (D): 1.080 ----- ----- ----- 0.622 0.692 RESID 329 (G): 7.860 ----- ----- -0.601 ----- 2.145 RESID 330 (C): 7.608 0.282 ----- ----- 4.756 0.178 RESID 331 (D): ----- 0.186 ----- ----- 0.305 ----- RESID 332 (D): 1.331 0.232 ----- ----- -0.317 -0.502 RESID 333 (S): 1.301 0.989 ----- -0.990 0.410 -0.292 RESID 334 (Y): -0.832 0.815 ----- -1.638 0.890 -0.111 RESID 335 (H): 2.375 0.111 ----- 3.662 -0.851 0.215 RESID 336 (T): -5.223 -0.311 ----- -0.468 -2.891 0.786 RESID 337 (F): -0.853 -0.202 ----- ----- 0.235 -0.916 RESID 338 (C): 4.566 -0.198 ----- 2.112 4.560 -0.017 RESID 339 (L): -1.994 -0.413 ----- -0.807 1.441 -1.253 RESID 340 (I): 3.662 -0.453 ----- -0.056 2.266 0.158 RESID 341 (P): ----- 0.530 ----- -0.878 2.104 ----- RESID 342 (P): ----- -0.036 ----- -0.750 -0.191 ----- RESID 343 (L): -3.599 0.303 ----- -0.950 0.957 -0.981 RESID 344 (H): ----- 0.094 ----- -0.487 0.208 ----- RESID 345 (D): 0.695 0.245 ----- ----- 0.937 -0.062 RESID 346 (V): 1.701 -0.444 ----- 0.529 -0.122 0.457 RESID 347 (P): ----- -0.016 ----- -0.397 -0.522 ----- RESID 348 (K): -1.348 -0.017 ----- 0.214 1.269 0.015 RESID 349 (G): 0.415 ----- ----- -0.942 ----- 0.680 RESID 350 (D): -0.678 -0.180 ----- ----- 2.268 -0.122 RESID 351 (W): 1.726 -0.227 ----- 2.498 0.317 2.088 RESID 352 (R): 1.928 1.296 ----- -0.807 0.584 -0.638 RESID 353 (C): 5.781 -0.848 ----- 0.851 3.103 1.272 RESID 354 (P): ----- -0.094 ----- 0.284 ----- ----- RESID 355 (K): -0.199 0.081 ----- 0.211 0.049 0.039 RESID 356 (C): 8.544 -0.499 ----- 4.504 2.393 0.798 RESID 357 (L): -2.582 -0.092 ----- -1.370 0.687 0.556 RESID 358 (A): 0.311 0.148 ----- -1.479 0.424 -0.641 RESID 359 (Q): 0.723 0.175 ----- -0.755 0.618 -0.184 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 46 Average Difference: -0.848 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 47 Average Difference: 0.004 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 42 Average Difference: -0.037 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 45 Average Difference: -0.893 +/- 1.593 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 47 Average Difference: -0.119 +/- 0.754 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 120.039 -1.613 RESID 307 (V): HA 3.931 3.931 3.953 -0.022 RESID 307 (V): CB 32.181 32.181 31.513 0.668 RESID 307 (V): H 7.927 7.927 8.722 -0.795 RESID 308 (D): CB 41.130 41.130 39.533 1.597 RESID 308 (D): H 7.897 7.897 8.237 -0.340 RESID 309 (L): N 117.182 117.182 118.713 -1.531 RESID 309 (L): HA 4.113 4.113 3.952 0.161 RESID 309 (L): CA 55.279 55.279 56.268 -0.989 RESID 309 (L): H 7.493 7.493 6.996 0.497 RESID 310 (Y): N 118.773 118.773 117.145 1.628 RESID 310 (Y): HA 4.538 4.538 4.366 0.172 RESID 310 (Y): CA 57.874 57.874 57.394 0.480 RESID 310 (Y): CB 37.551 37.551 37.569 -0.018 RESID 310 (Y): H 7.458 7.458 6.420 1.038 RESID 311 (V): N 118.252 118.252 117.930 0.322 RESID 311 (V): HA 3.976 3.976 4.305 -0.329 RESID 311 (V): CA 59.373 59.373 59.153 0.220 RESID 311 (V): CB 35.587 35.587 35.232 0.355 RESID 311 (V): H 7.785 7.785 8.002 -0.217 RESID 312 (C): N 125.429 125.429 120.352 5.077 RESID 312 (C): HA 3.839 3.839 4.037 -0.198 RESID 312 (C): CA 58.415 58.415 58.997 -0.582 RESID 312 (C): CB 31.585 31.585 25.795 5.790 RESID 312 (C): H 7.531 7.531 8.083 -0.552 RESID 313 (L): N 130.689 130.689 127.962 2.727 RESID 313 (L): HA 3.891 3.891 3.813 0.078 RESID 313 (L): CA 57.173 57.173 57.806 -0.633 RESID 313 (L): CB 42.470 42.470 41.775 0.695 RESID 313 (L): H 8.453 8.453 8.051 0.402 RESID 314 (L): N 118.705 118.705 117.492 1.213 RESID 314 (L): HA 4.504 4.504 4.058 0.446 RESID 314 (L): CA 56.415 56.415 56.888 -0.473 RESID 314 (L): CB 42.668 42.668 41.797 0.871 RESID 314 (L): H 8.521 8.521 7.628 0.893 RESID 315 (C): N 117.143 117.143 116.793 0.350 RESID 315 (C): HA 5.045 5.045 4.518 0.527 RESID 315 (C): CA 58.541 58.541 60.588 -2.047 RESID 315 (C): CB 31.635 31.635 29.091 2.543 RESID 315 (C): H 8.143 8.143 7.854 0.289 RESID 316 (G): N 112.839 112.839 107.803 5.036 RESID 316 (G): CA 46.276 46.276 45.599 0.677 RESID 316 (G): H 7.936 7.936 8.496 -0.560 RESID 317 (S): N 115.704 115.704 115.471 0.233 RESID 317 (S): HA 4.839 4.839 4.476 0.363 RESID 317 (S): CB 64.609 64.609 63.427 1.182 RESID 317 (S): H 8.546 8.546 8.113 0.433 RESID 318 (G): N 115.910 115.910 109.310 6.600 RESID 318 (G): CA 44.994 44.994 45.865 -0.871 RESID 318 (G): H 9.167 9.167 8.701 0.466 RESID 319 (N): N 117.682 117.682 113.677 4.005 RESID 319 (N): HA 4.599 4.599 4.613 -0.014 RESID 319 (N): CB 38.457 38.457 38.658 -0.202 RESID 319 (N): H 8.113 8.113 8.175 -0.062 RESID 320 (D): N 117.820 117.820 122.187 -4.367 RESID 320 (D): HA 4.320 4.320 4.715 -0.395 RESID 320 (D): CA 56.114 56.114 54.484 1.630 RESID 320 (D): CB 40.355 40.355 39.505 0.850 RESID 320 (D): H 9.087 9.087 8.309 0.778 RESID 321 (E): N 115.267 115.267 123.449 -8.182 RESID 321 (E): HA 3.720 3.720 3.952 -0.232 RESID 321 (E): CA 60.460 60.460 59.155 1.305 RESID 321 (E): H 8.859 8.859 8.056 0.803 RESID 322 (D): N 115.313 115.313 117.559 -2.246 RESID 322 (D): HA 4.298 4.298 4.461 -0.163 RESID 322 (D): CA 54.579 54.579 55.889 -1.310 RESID 322 (D): CB 39.136 39.136 41.011 -1.875 RESID 322 (D): H 9.182 9.182 8.681 0.501 RESID 323 (R): N 118.426 118.426 116.409 2.017 RESID 323 (R): HA 4.314 4.314 4.467 -0.153 RESID 323 (R): CA 54.783 54.783 54.997 -0.214 RESID 323 (R): CB 31.199 31.199 31.101 0.098 RESID 323 (R): H 7.902 7.902 7.433 0.469 RESID 324 (L): N 124.096 124.096 123.955 0.141 RESID 324 (L): HA 4.096 4.096 4.595 -0.499 RESID 324 (L): CA 53.950 53.950 54.675 -0.725 RESID 324 (L): CB 41.658 41.658 42.405 -0.747 RESID 324 (L): H 7.132 7.132 8.331 -1.199 RESID 325 (L): N 125.564 125.564 126.800 -1.236 RESID 325 (L): HA 4.129 4.129 4.691 -0.562 RESID 325 (L): CA 54.405 54.405 53.114 1.291 RESID 325 (L): CB 43.036 43.036 42.645 0.391 RESID 325 (L): H 8.134 8.134 9.101 -0.967 RESID 326 (L): N 118.623 118.623 124.485 -5.862 RESID 326 (L): HA 4.130 4.130 5.138 -1.008 RESID 326 (L): CA 54.580 54.580 53.854 0.726 RESID 326 (L): H 7.684 7.684 8.373 -0.689 RESID 327 (C): N 125.449 125.449 127.898 -2.449 RESID 327 (C): HA 4.595 4.595 4.606 -0.011 RESID 327 (C): CA 60.667 60.667 58.291 2.376 RESID 327 (C): CB 30.903 30.903 28.746 2.157 RESID 327 (C): H 8.913 8.913 8.561 0.352 RESID 328 (D): N 129.303 129.303 127.082 2.221 RESID 328 (D): CB 41.512 41.512 40.951 0.561 RESID 328 (D): H 9.432 9.432 8.797 0.635 RESID 329 (G): N 114.897 114.897 107.264 7.633 RESID 329 (G): CA 46.054 46.054 46.727 -0.673 RESID 329 (G): H 10.289 10.289 8.174 2.115 RESID 330 (C): N 121.696 121.696 113.611 8.085 RESID 330 (C): HA 4.850 4.850 4.579 0.271 RESID 330 (C): CB 33.094 33.094 28.422 4.672 RESID 330 (C): H 8.128 8.128 7.915 0.213 RESID 331 (D): HA 4.818 4.818 4.582 0.236 RESID 331 (D): CB 41.377 41.377 41.099 0.278 RESID 332 (D): N 121.279 121.279 121.818 -0.539 RESID 332 (D): HA 4.793 4.793 4.631 0.162 RESID 332 (D): CB 42.346 42.346 42.775 -0.429 RESID 332 (D): H 8.271 8.271 8.954 -0.683 RESID 333 (S): N 112.885 112.885 112.377 0.508 RESID 333 (S): HA 5.880 5.880 4.883 0.997 RESID 333 (S): CA 56.390 56.390 57.450 -1.060 RESID 333 (S): CB 66.089 66.089 65.880 0.209 RESID 333 (S): H 7.819 7.819 8.012 -0.193 RESID 334 (Y): N 119.816 119.816 120.550 -0.734 RESID 334 (Y): HA 5.372 5.372 4.567 0.805 RESID 334 (Y): CA 56.183 56.183 57.713 -1.530 RESID 334 (Y): CB 44.513 44.513 43.503 1.010 RESID 334 (Y): H 8.592 8.592 8.592 0.000 RESID 335 (H): N 122.340 122.340 119.668 2.672 RESID 335 (H): HA 5.193 5.193 5.069 0.124 RESID 335 (H): CA 58.016 58.016 54.250 3.766 RESID 335 (H): CB 30.573 30.573 31.259 -0.685 RESID 335 (H): H 8.975 8.975 8.824 0.151 RESID 336 (T): N 112.321 112.321 118.237 -5.916 RESID 336 (T): HA 3.569 3.569 3.842 -0.273 RESID 336 (T): CA 64.792 64.792 66.147 -1.355 RESID 336 (T): CB 65.853 65.853 68.693 -2.840 RESID 336 (T): H 8.721 8.721 7.973 0.748 RESID 337 (F): N 110.965 110.965 112.579 -1.614 RESID 337 (F): HA 4.623 4.623 4.740 -0.117 RESID 337 (F): CB 37.698 37.698 37.655 0.043 RESID 337 (F): H 6.503 6.503 7.424 -0.921 RESID 338 (C): N 123.523 123.523 119.019 4.504 RESID 338 (C): HA 4.368 4.368 4.554 -0.186 RESID 338 (C): CA 61.854 61.854 59.847 2.007 RESID 338 (C): CB 31.130 31.130 26.442 4.688 RESID 338 (C): H 7.299 7.299 7.157 0.142 RESID 339 (L): N 119.082 119.082 120.838 -1.756 RESID 339 (L): HA 3.946 3.946 4.383 -0.437 RESID 339 (L): CA 55.368 55.368 55.800 -0.432 RESID 339 (L): CB 44.141 44.141 42.782 1.359 RESID 339 (L): H 6.423 6.423 7.665 -1.242 RESID 340 (I): N 117.875 117.875 113.588 4.287 RESID 340 (I): HA 4.221 4.221 4.692 -0.471 RESID 340 (I): CA 57.694 57.694 58.075 -0.382 RESID 340 (I): CB 40.082 40.082 38.968 1.114 RESID 340 (I): H 8.037 8.037 7.910 0.127 RESID 341 (P): HA 5.003 5.003 4.475 0.528 RESID 341 (P): CA 62.027 62.027 62.778 -0.751 RESID 341 (P): CB 33.032 33.032 30.908 2.124 RESID 342 (P): HA 4.386 4.386 4.280 0.106 RESID 342 (P): CA 62.874 62.874 63.534 -0.660 RESID 342 (P): CB 32.103 32.103 32.212 -0.109 RESID 343 (L): N 119.708 119.708 124.580 -4.872 RESID 343 (L): HA 4.486 4.486 4.241 0.245 RESID 343 (L): CA 53.310 53.310 54.522 -1.212 RESID 343 (L): CB 43.415 43.415 42.226 1.189 RESID 343 (L): H 7.666 7.666 8.866 -1.200 RESID 344 (H): HA 4.356 4.356 4.269 0.087 RESID 344 (H): CA 57.617 57.617 58.439 -0.822 RESID 344 (H): CB 30.462 30.462 30.176 0.286 RESID 345 (D): N 115.261 115.261 113.805 1.456 RESID 345 (D): HA 4.794 4.794 4.474 0.320 RESID 345 (D): CB 43.637 43.637 42.229 1.408 RESID 345 (D): H 7.517 7.517 7.481 0.036 RESID 346 (V): N 123.315 123.315 120.296 3.019 RESID 346 (V): HA 3.707 3.707 4.113 -0.406 RESID 346 (V): CA 61.050 61.050 60.648 0.402 RESID 346 (V): CB 32.389 32.389 32.280 0.109 RESID 346 (V): H 8.773 8.773 8.307 0.466 RESID 347 (P): HA 4.351 4.351 4.412 -0.061 RESID 347 (P): CA 62.858 62.858 63.205 -0.347 RESID 347 (P): CB 31.746 31.746 32.380 -0.634 RESID 348 (K): N 121.135 121.135 121.503 -0.368 RESID 348 (K): HA 4.191 4.191 4.221 -0.030 RESID 348 (K): CA 56.833 56.833 56.799 0.034 RESID 348 (K): CB 32.537 32.537 31.824 0.713 RESID 348 (K): H 8.581 8.581 8.484 0.097 RESID 349 (G): N 108.616 108.616 108.080 0.536 RESID 349 (G): CA 43.970 43.970 45.012 -1.042 RESID 349 (G): H 8.286 8.286 8.080 0.206 RESID 350 (D): N 120.253 120.253 120.894 -0.641 RESID 350 (D): HA 4.638 4.638 4.853 -0.215 RESID 350 (D): CB 41.863 41.863 39.205 2.659 RESID 350 (D): H 8.235 8.235 8.479 -0.244 RESID 351 (W): N 124.443 124.443 121.739 2.704 RESID 351 (W): HA 4.494 4.494 4.814 -0.320 RESID 351 (W): CA 59.903 59.903 56.969 2.934 RESID 351 (W): CB 31.221 31.221 31.647 -0.426 RESID 351 (W): H 9.548 9.548 7.425 2.123 RESID 352 (R): N 124.482 124.482 121.116 3.366 RESID 352 (R): HA 4.966 4.966 3.700 1.266 RESID 352 (R): CA 52.486 52.486 53.773 -1.287 RESID 352 (R): CB 33.767 33.767 33.189 0.578 RESID 352 (R): H 6.761 6.761 7.120 -0.359 RESID 353 (C): N 124.884 124.884 119.672 5.212 RESID 353 (C): HA 3.709 3.709 4.854 -1.145 RESID 353 (C): CA 56.662 56.662 55.532 1.130 RESID 353 (C): CB 29.954 29.954 27.220 2.734 RESID 353 (C): H 8.955 8.955 7.879 1.076 RESID 354 (P): HA 3.961 3.961 4.083 -0.122 RESID 354 (P): CA 65.401 65.401 65.272 0.129 RESID 355 (K): N 118.518 118.518 117.967 0.551 RESID 355 (K): HA 4.053 4.053 3.998 0.055 RESID 355 (K): CA 59.467 59.467 59.300 0.168 RESID 355 (K): CB 32.404 32.404 32.181 0.223 RESID 355 (K): H 7.769 7.769 7.795 -0.026 RESID 356 (C): N 124.003 124.003 116.495 7.508 RESID 356 (C): HA 3.823 3.823 4.230 -0.407 RESID 356 (C): CA 65.005 65.005 61.084 3.921 RESID 356 (C): CB 28.457 28.457 26.016 2.441 RESID 356 (C): H 8.367 8.367 7.449 0.918 RESID 357 (L): N 119.215 119.215 121.578 -2.363 RESID 357 (L): HA 3.935 3.935 4.068 -0.133 RESID 357 (L): CA 55.872 55.872 56.916 -1.044 RESID 357 (L): CB 41.937 41.937 41.240 0.697 RESID 357 (L): H 7.987 7.987 7.334 0.653 RESID 358 (A): N 120.997 120.997 121.434 -0.437 RESID 358 (A): HA 4.190 4.190 4.024 0.166 RESID 358 (A): CA 52.818 52.818 54.459 -1.641 RESID 358 (A): CB 18.606 18.606 18.159 0.447 RESID 358 (A): H 7.336 7.336 8.034 -0.698 RESID 359 (Q): N 117.963 117.963 117.332 0.631 RESID 359 (Q): HA 4.238 4.238 4.035 0.203 RESID 359 (Q): CA 55.666 55.666 56.745 -1.079 RESID 359 (Q): CB 29.482 29.482 28.719 0.763 RESID 359 (Q): H 7.637 7.637 7.884 -0.247 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.597 -0.340 RESID 309 (L): -1.531 0.161 ----- -0.989 ----- 0.497 RESID 310 (Y): 1.628 0.172 ----- 0.480 -0.018 1.038 RESID 311 (V): 0.322 -0.329 ----- 0.220 0.355 -0.217 RESID 312 (C): 5.077 -0.198 ----- -0.582 5.790 -0.552 RESID 313 (L): 2.727 0.078 ----- -0.633 0.695 0.402 RESID 314 (L): 1.213 0.446 ----- -0.473 0.871 0.893 RESID 315 (C): 0.350 0.527 ----- -2.047 2.543 0.289 RESID 316 (G): 5.036 ----- ----- 0.677 ----- -0.560 RESID 317 (S): 0.233 0.363 ----- ----- 1.182 0.433 RESID 318 (G): 6.600 ----- ----- -0.871 ----- 0.466 RESID 319 (N): 4.005 -0.014 ----- ----- -0.202 -0.062 RESID 320 (D): -4.367 -0.395 ----- 1.630 0.850 0.778 RESID 321 (E): -8.182 -0.232 ----- 1.305 ----- 0.803 RESID 322 (D): -2.246 -0.163 ----- -1.310 -1.875 0.501 RESID 323 (R): 2.017 -0.153 ----- -0.214 0.098 0.469 RESID 324 (L): 0.141 -0.499 ----- -0.725 -0.747 -1.199 RESID 325 (L): -1.236 -0.562 ----- 1.291 0.391 -0.967 RESID 326 (L): -5.862 -1.008 ----- 0.726 ----- -0.689 RESID 327 (C): -2.449 -0.011 ----- 2.376 2.157 0.352 RESID 328 (D): 2.221 ----- ----- ----- 0.561 0.635 RESID 329 (G): 7.633 ----- ----- -0.673 ----- 2.115 RESID 330 (C): 8.085 0.271 ----- ----- 4.672 0.213 RESID 331 (D): ----- 0.236 ----- ----- 0.278 ----- RESID 332 (D): -0.539 0.162 ----- ----- -0.429 -0.683 RESID 333 (S): 0.508 0.997 ----- -1.060 0.209 -0.193 RESID 334 (Y): -0.734 0.805 ----- -1.530 1.010 0.000 RESID 335 (H): 2.672 0.124 ----- 3.766 -0.685 0.151 RESID 336 (T): -5.916 -0.273 ----- -1.355 -2.840 0.748 RESID 337 (F): -1.614 -0.117 ----- ----- 0.043 -0.921 RESID 338 (C): 4.504 -0.186 ----- 2.007 4.688 0.142 RESID 339 (L): -1.756 -0.437 ----- -0.432 1.359 -1.242 RESID 340 (I): 4.287 -0.471 ----- -0.382 1.114 0.127 RESID 341 (P): ----- 0.528 ----- -0.751 2.124 ----- RESID 342 (P): ----- 0.106 ----- -0.660 -0.109 ----- RESID 343 (L): -4.872 0.245 ----- -1.212 1.189 -1.200 RESID 344 (H): ----- 0.087 ----- -0.822 0.286 ----- RESID 345 (D): 1.456 0.320 ----- ----- 1.408 0.036 RESID 346 (V): 3.019 -0.406 ----- 0.402 0.109 0.466 RESID 347 (P): ----- -0.061 ----- -0.347 -0.634 ----- RESID 348 (K): -0.368 -0.030 ----- 0.034 0.713 0.097 RESID 349 (G): 0.536 ----- ----- -1.042 ----- 0.206 RESID 350 (D): -0.641 -0.215 ----- ----- 2.659 -0.244 RESID 351 (W): 2.704 -0.320 ----- 2.934 -0.426 2.123 RESID 352 (R): 3.366 1.266 ----- -1.287 0.578 -0.359 RESID 353 (C): 5.212 -1.145 ----- 1.130 2.734 1.076 RESID 354 (P): ----- -0.122 ----- 0.129 ----- ----- RESID 355 (K): 0.551 0.055 ----- 0.168 0.223 -0.026 RESID 356 (C): 7.508 -0.407 ----- 3.921 2.441 0.918 RESID 357 (L): -2.363 -0.133 ----- -1.044 0.697 0.653 RESID 358 (A): -0.437 0.166 ----- -1.641 0.447 -0.698 RESID 359 (Q): 0.631 0.203 ----- -1.079 0.763 -0.247 DATA CS_STAT_INFO N RMS: 3.687 ppm Count: 46 Average Difference: -0.816 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 47 Average Difference: 0.013 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 42 Average Difference: -0.001 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 45 Average Difference: -0.879 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 47 Average Difference: -0.116 +/- 0.753 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.447 -1.021 RESID 307 (V): HA 3.931 3.931 3.832 0.099 RESID 307 (V): CB 32.181 32.181 32.018 0.163 RESID 307 (V): H 7.927 7.927 8.698 -0.771 RESID 308 (D): CB 41.130 41.130 39.472 1.658 RESID 308 (D): H 7.897 7.897 8.348 -0.451 RESID 309 (L): N 117.182 117.182 119.114 -1.932 RESID 309 (L): HA 4.113 4.113 3.928 0.185 RESID 309 (L): CA 55.279 55.279 56.415 -1.136 RESID 309 (L): H 7.493 7.493 7.031 0.462 RESID 310 (Y): N 118.773 118.773 117.644 1.129 RESID 310 (Y): HA 4.538 4.538 4.375 0.163 RESID 310 (Y): CA 57.874 57.874 58.039 -0.165 RESID 310 (Y): CB 37.551 37.551 37.601 -0.050 RESID 310 (Y): H 7.458 7.458 6.446 1.012 RESID 311 (V): N 118.252 118.252 117.500 0.752 RESID 311 (V): HA 3.976 3.976 4.338 -0.362 RESID 311 (V): CA 59.373 59.373 59.378 -0.005 RESID 311 (V): CB 35.587 35.587 35.453 0.134 RESID 311 (V): H 7.785 7.785 8.026 -0.241 RESID 312 (C): N 125.429 125.429 120.450 4.979 RESID 312 (C): HA 3.839 3.839 4.014 -0.175 RESID 312 (C): CA 58.415 58.415 59.058 -0.643 RESID 312 (C): CB 31.585 31.585 25.994 5.591 RESID 312 (C): H 7.531 7.531 8.044 -0.513 RESID 313 (L): N 130.689 130.689 127.978 2.711 RESID 313 (L): HA 3.891 3.891 3.812 0.079 RESID 313 (L): CA 57.173 57.173 57.832 -0.659 RESID 313 (L): CB 42.470 42.470 41.737 0.733 RESID 313 (L): H 8.453 8.453 8.054 0.399 RESID 314 (L): N 118.705 118.705 117.485 1.220 RESID 314 (L): HA 4.504 4.504 4.056 0.448 RESID 314 (L): CA 56.415 56.415 56.880 -0.465 RESID 314 (L): CB 42.668 42.668 41.792 0.876 RESID 314 (L): H 8.521 8.521 7.616 0.905 RESID 315 (C): N 117.143 117.143 116.805 0.338 RESID 315 (C): HA 5.045 5.045 4.520 0.525 RESID 315 (C): CA 58.541 58.541 60.609 -2.068 RESID 315 (C): CB 31.635 31.635 29.098 2.538 RESID 315 (C): H 8.143 8.143 7.836 0.307 RESID 316 (G): N 112.839 112.839 107.766 5.073 RESID 316 (G): CA 46.276 46.276 45.593 0.683 RESID 316 (G): H 7.936 7.936 8.507 -0.571 RESID 317 (S): N 115.704 115.704 115.328 0.376 RESID 317 (S): HA 4.839 4.839 4.461 0.378 RESID 317 (S): CB 64.609 64.609 63.510 1.099 RESID 317 (S): H 8.546 8.546 8.166 0.380 RESID 318 (G): N 115.910 115.910 109.276 6.634 RESID 318 (G): CA 44.994 44.994 45.835 -0.841 RESID 318 (G): H 9.167 9.167 8.696 0.471 RESID 319 (N): N 117.682 117.682 113.820 3.862 RESID 319 (N): HA 4.599 4.599 4.622 -0.023 RESID 319 (N): CB 38.457 38.457 38.638 -0.181 RESID 319 (N): H 8.113 8.113 8.169 -0.056 RESID 320 (D): N 117.820 117.820 122.382 -4.562 RESID 320 (D): HA 4.320 4.320 4.671 -0.351 RESID 320 (D): CA 56.114 56.114 54.379 1.736 RESID 320 (D): CB 40.355 40.355 39.239 1.116 RESID 320 (D): H 9.087 9.087 8.344 0.743 RESID 321 (E): N 115.267 115.267 121.976 -6.709 RESID 321 (E): HA 3.720 3.720 3.906 -0.186 RESID 321 (E): CA 60.460 60.460 59.314 1.146 RESID 321 (E): H 8.859 8.859 8.213 0.646 RESID 322 (D): N 115.313 115.313 118.066 -2.753 RESID 322 (D): HA 4.298 4.298 4.460 -0.162 RESID 322 (D): CA 54.579 54.579 55.646 -1.067 RESID 322 (D): CB 39.136 39.136 41.089 -1.953 RESID 322 (D): H 9.182 9.182 8.617 0.565 RESID 323 (R): N 118.426 118.426 116.290 2.136 RESID 323 (R): HA 4.314 4.314 4.490 -0.176 RESID 323 (R): CA 54.783 54.783 54.397 0.386 RESID 323 (R): CB 31.199 31.199 31.185 0.014 RESID 323 (R): H 7.902 7.902 7.565 0.337 RESID 324 (L): N 124.096 124.096 123.935 0.161 RESID 324 (L): HA 4.096 4.096 4.637 -0.541 RESID 324 (L): CA 53.950 53.950 54.673 -0.723 RESID 324 (L): CB 41.658 41.658 42.481 -0.823 RESID 324 (L): H 7.132 7.132 8.167 -1.035 RESID 325 (L): N 125.564 125.564 126.618 -1.054 RESID 325 (L): HA 4.129 4.129 4.703 -0.574 RESID 325 (L): CA 54.405 54.405 53.076 1.329 RESID 325 (L): CB 43.036 43.036 42.878 0.158 RESID 325 (L): H 8.134 8.134 9.085 -0.951 RESID 326 (L): N 118.623 118.623 124.043 -5.420 RESID 326 (L): HA 4.130 4.130 5.137 -1.007 RESID 326 (L): CA 54.580 54.580 53.736 0.845 RESID 326 (L): H 7.684 7.684 8.335 -0.651 RESID 327 (C): N 125.449 125.449 127.198 -1.749 RESID 327 (C): HA 4.595 4.595 4.624 -0.029 RESID 327 (C): CA 60.667 60.667 57.782 2.885 RESID 327 (C): CB 30.903 30.903 28.453 2.450 RESID 327 (C): H 8.913 8.913 8.514 0.400 RESID 328 (D): N 129.303 129.303 128.328 0.975 RESID 328 (D): CB 41.512 41.512 40.884 0.628 RESID 328 (D): H 9.432 9.432 8.799 0.633 RESID 329 (G): N 114.897 114.897 107.650 7.247 RESID 329 (G): CA 46.054 46.054 46.673 -0.619 RESID 329 (G): H 10.289 10.289 8.359 1.930 RESID 330 (C): N 121.696 121.696 114.039 7.657 RESID 330 (C): HA 4.850 4.850 4.576 0.274 RESID 330 (C): CB 33.094 33.094 28.388 4.706 RESID 330 (C): H 8.128 8.128 7.966 0.162 RESID 331 (D): HA 4.818 4.818 4.528 0.290 RESID 331 (D): CB 41.377 41.377 41.271 0.106 RESID 332 (D): N 121.279 121.279 120.453 0.826 RESID 332 (D): HA 4.793 4.793 4.608 0.185 RESID 332 (D): CB 42.346 42.346 42.721 -0.375 RESID 332 (D): H 8.271 8.271 8.834 -0.563 RESID 333 (S): N 112.885 112.885 112.415 0.470 RESID 333 (S): HA 5.880 5.880 4.902 0.978 RESID 333 (S): CA 56.390 56.390 57.425 -1.035 RESID 333 (S): CB 66.089 66.089 65.946 0.143 RESID 333 (S): H 7.819 7.819 7.949 -0.130 RESID 334 (Y): N 119.816 119.816 120.412 -0.596 RESID 334 (Y): HA 5.372 5.372 4.572 0.800 RESID 334 (Y): CA 56.183 56.183 57.725 -1.542 RESID 334 (Y): CB 44.513 44.513 43.515 0.998 RESID 334 (Y): H 8.592 8.592 8.671 -0.079 RESID 335 (H): N 122.340 122.340 119.119 3.221 RESID 335 (H): HA 5.193 5.193 5.094 0.099 RESID 335 (H): CA 58.016 58.016 54.511 3.505 RESID 335 (H): CB 30.573 30.573 31.342 -0.769 RESID 335 (H): H 8.975 8.975 8.773 0.202 RESID 336 (T): N 112.321 112.321 118.315 -5.994 RESID 336 (T): HA 3.569 3.569 3.850 -0.281 RESID 336 (T): CA 64.792 64.792 65.520 -0.729 RESID 336 (T): CB 65.853 65.853 68.829 -2.977 RESID 336 (T): H 8.721 8.721 8.008 0.713 RESID 337 (F): N 110.965 110.965 113.261 -2.296 RESID 337 (F): HA 4.623 4.623 4.753 -0.130 RESID 337 (F): CB 37.698 37.698 37.621 0.077 RESID 337 (F): H 6.503 6.503 7.443 -0.940 RESID 338 (C): N 123.523 123.523 119.014 4.509 RESID 338 (C): HA 4.368 4.368 4.547 -0.179 RESID 338 (C): CA 61.854 61.854 59.843 2.011 RESID 338 (C): CB 31.130 31.130 26.360 4.770 RESID 338 (C): H 7.299 7.299 7.103 0.196 RESID 339 (L): N 119.082 119.082 120.428 -1.346 RESID 339 (L): HA 3.946 3.946 4.379 -0.433 RESID 339 (L): CA 55.368 55.368 55.919 -0.551 RESID 339 (L): CB 44.141 44.141 42.792 1.349 RESID 339 (L): H 6.423 6.423 7.573 -1.150 RESID 340 (I): N 117.875 117.875 116.518 1.357 RESID 340 (I): HA 4.221 4.221 4.527 -0.306 RESID 340 (I): CA 57.694 57.694 57.942 -0.248 RESID 340 (I): CB 40.082 40.082 40.611 -0.529 RESID 340 (I): H 8.037 8.037 7.989 0.048 RESID 341 (P): HA 5.003 5.003 4.441 0.562 RESID 341 (P): CA 62.027 62.027 62.599 -0.572 RESID 341 (P): CB 33.032 33.032 30.923 2.109 RESID 342 (P): HA 4.386 4.386 4.276 0.110 RESID 342 (P): CA 62.874 62.874 63.572 -0.698 RESID 342 (P): CB 32.103 32.103 32.203 -0.100 RESID 343 (L): N 119.708 119.708 124.591 -4.883 RESID 343 (L): HA 4.486 4.486 4.271 0.215 RESID 343 (L): CA 53.310 53.310 54.420 -1.110 RESID 343 (L): CB 43.415 43.415 42.185 1.230 RESID 343 (L): H 7.666 7.666 8.894 -1.228 RESID 344 (H): HA 4.356 4.356 4.268 0.088 RESID 344 (H): CA 57.617 57.617 58.248 -0.631 RESID 344 (H): CB 30.462 30.462 30.312 0.150 RESID 345 (D): N 115.261 115.261 113.896 1.365 RESID 345 (D): HA 4.794 4.794 4.558 0.236 RESID 345 (D): CB 43.637 43.637 42.594 1.043 RESID 345 (D): H 7.517 7.517 7.690 -0.173 RESID 346 (V): N 123.315 123.315 122.680 0.635 RESID 346 (V): HA 3.707 3.707 4.028 -0.321 RESID 346 (V): CA 61.050 61.050 60.535 0.515 RESID 346 (V): CB 32.389 32.389 31.259 1.131 RESID 346 (V): H 8.773 8.773 8.432 0.341 RESID 347 (P): HA 4.351 4.351 4.384 -0.033 RESID 347 (P): CA 62.858 62.858 63.126 -0.268 RESID 347 (P): CB 31.746 31.746 32.249 -0.503 RESID 348 (K): N 121.135 121.135 121.191 -0.056 RESID 348 (K): HA 4.191 4.191 4.211 -0.020 RESID 348 (K): CA 56.833 56.833 56.794 0.039 RESID 348 (K): CB 32.537 32.537 31.906 0.631 RESID 348 (K): H 8.581 8.581 8.478 0.103 RESID 349 (G): N 108.616 108.616 108.111 0.505 RESID 349 (G): CA 43.970 43.970 45.006 -1.036 RESID 349 (G): H 8.286 8.286 8.064 0.222 RESID 350 (D): N 120.253 120.253 120.725 -0.472 RESID 350 (D): HA 4.638 4.638 4.838 -0.200 RESID 350 (D): CB 41.863 41.863 39.426 2.437 RESID 350 (D): H 8.235 8.235 8.477 -0.242 RESID 351 (W): N 124.443 124.443 121.710 2.733 RESID 351 (W): HA 4.494 4.494 4.811 -0.317 RESID 351 (W): CA 59.903 59.903 56.964 2.939 RESID 351 (W): CB 31.221 31.221 31.649 -0.428 RESID 351 (W): H 9.548 9.548 7.377 2.171 RESID 352 (R): N 124.482 124.482 122.499 1.983 RESID 352 (R): HA 4.966 4.966 3.794 1.172 RESID 352 (R): CA 52.486 52.486 53.925 -1.439 RESID 352 (R): CB 33.767 33.767 33.180 0.587 RESID 352 (R): H 6.761 6.761 7.562 -0.801 RESID 353 (C): N 124.884 124.884 118.351 6.533 RESID 353 (C): HA 3.709 3.709 4.689 -0.980 RESID 353 (C): CA 56.662 56.662 55.364 1.298 RESID 353 (C): CB 29.954 29.954 26.737 3.217 RESID 353 (C): H 8.955 8.955 8.107 0.848 RESID 354 (P): HA 3.961 3.961 4.075 -0.114 RESID 354 (P): CA 65.401 65.401 65.371 0.030 RESID 355 (K): N 118.518 118.518 118.702 -0.184 RESID 355 (K): HA 4.053 4.053 3.986 0.067 RESID 355 (K): CA 59.467 59.467 59.055 0.412 RESID 355 (K): CB 32.404 32.404 32.214 0.190 RESID 355 (K): H 7.769 7.769 7.752 0.017 RESID 356 (C): N 124.003 124.003 116.935 7.068 RESID 356 (C): HA 3.823 3.823 4.061 -0.238 RESID 356 (C): CA 65.005 65.005 62.698 2.307 RESID 356 (C): CB 28.457 28.457 25.942 2.515 RESID 356 (C): H 8.367 8.367 7.431 0.936 RESID 357 (L): N 119.215 119.215 120.103 -0.888 RESID 357 (L): HA 3.935 3.935 4.049 -0.114 RESID 357 (L): CA 55.872 55.872 57.135 -1.263 RESID 357 (L): CB 41.937 41.937 41.499 0.438 RESID 357 (L): H 7.987 7.987 7.346 0.641 RESID 358 (A): N 120.997 120.997 120.660 0.337 RESID 358 (A): HA 4.190 4.190 4.059 0.131 RESID 358 (A): CA 52.818 52.818 54.117 -1.299 RESID 358 (A): CB 18.606 18.606 18.273 0.333 RESID 358 (A): H 7.336 7.336 7.832 -0.496 RESID 359 (Q): N 117.963 117.963 117.243 0.720 RESID 359 (Q): HA 4.238 4.238 4.043 0.195 RESID 359 (Q): CA 55.666 55.666 56.568 -0.902 RESID 359 (Q): CB 29.482 29.482 28.876 0.606 RESID 359 (Q): H 7.637 7.637 7.808 -0.171 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.658 -0.451 RESID 309 (L): -1.932 0.185 ----- -1.136 ----- 0.462 RESID 310 (Y): 1.129 0.163 ----- -0.165 -0.050 1.012 RESID 311 (V): 0.752 -0.362 ----- -0.005 0.134 -0.241 RESID 312 (C): 4.979 -0.175 ----- -0.643 5.591 -0.513 RESID 313 (L): 2.711 0.079 ----- -0.659 0.733 0.399 RESID 314 (L): 1.220 0.448 ----- -0.465 0.876 0.905 RESID 315 (C): 0.338 0.525 ----- -2.068 2.538 0.307 RESID 316 (G): 5.073 ----- ----- 0.683 ----- -0.571 RESID 317 (S): 0.376 0.378 ----- ----- 1.099 0.380 RESID 318 (G): 6.634 ----- ----- -0.841 ----- 0.471 RESID 319 (N): 3.862 -0.023 ----- ----- -0.181 -0.056 RESID 320 (D): -4.562 -0.351 ----- 1.736 1.116 0.743 RESID 321 (E): -6.709 -0.186 ----- 1.146 ----- 0.646 RESID 322 (D): -2.753 -0.162 ----- -1.067 -1.953 0.565 RESID 323 (R): 2.136 -0.176 ----- 0.386 0.014 0.337 RESID 324 (L): 0.161 -0.541 ----- -0.723 -0.823 -1.035 RESID 325 (L): -1.054 -0.574 ----- 1.329 0.158 -0.951 RESID 326 (L): -5.420 -1.007 ----- 0.845 ----- -0.651 RESID 327 (C): -1.749 -0.029 ----- 2.885 2.450 0.400 RESID 328 (D): 0.975 ----- ----- ----- 0.628 0.633 RESID 329 (G): 7.247 ----- ----- -0.619 ----- 1.930 RESID 330 (C): 7.657 0.274 ----- ----- 4.706 0.162 RESID 331 (D): ----- 0.290 ----- ----- 0.106 ----- RESID 332 (D): 0.826 0.185 ----- ----- -0.375 -0.563 RESID 333 (S): 0.470 0.978 ----- -1.035 0.143 -0.130 RESID 334 (Y): -0.596 0.800 ----- -1.542 0.998 -0.079 RESID 335 (H): 3.221 0.099 ----- 3.505 -0.769 0.202 RESID 336 (T): -5.994 -0.281 ----- -0.729 -2.977 0.713 RESID 337 (F): -2.296 -0.130 ----- ----- 0.077 -0.940 RESID 338 (C): 4.509 -0.179 ----- 2.011 4.770 0.196 RESID 339 (L): -1.346 -0.433 ----- -0.551 1.349 -1.150 RESID 340 (I): 1.357 -0.306 ----- -0.248 -0.529 0.048 RESID 341 (P): ----- 0.562 ----- -0.572 2.109 ----- RESID 342 (P): ----- 0.110 ----- -0.698 -0.100 ----- RESID 343 (L): -4.883 0.215 ----- -1.110 1.230 -1.228 RESID 344 (H): ----- 0.088 ----- -0.631 0.150 ----- RESID 345 (D): 1.365 0.236 ----- ----- 1.043 -0.173 RESID 346 (V): 0.635 -0.321 ----- 0.515 1.131 0.341 RESID 347 (P): ----- -0.033 ----- -0.268 -0.503 ----- RESID 348 (K): -0.056 -0.020 ----- 0.039 0.631 0.103 RESID 349 (G): 0.505 ----- ----- -1.036 ----- 0.222 RESID 350 (D): -0.472 -0.200 ----- ----- 2.437 -0.242 RESID 351 (W): 2.733 -0.317 ----- 2.939 -0.428 2.171 RESID 352 (R): 1.983 1.172 ----- -1.439 0.587 -0.801 RESID 353 (C): 6.533 -0.980 ----- 1.298 3.217 0.848 RESID 354 (P): ----- -0.114 ----- 0.030 ----- ----- RESID 355 (K): -0.184 0.067 ----- 0.412 0.190 0.017 RESID 356 (C): 7.068 -0.238 ----- 2.307 2.515 0.936 RESID 357 (L): -0.888 -0.114 ----- -1.263 0.438 0.641 RESID 358 (A): 0.337 0.131 ----- -1.299 0.333 -0.496 RESID 359 (Q): 0.720 0.195 ----- -0.902 0.606 -0.171 DATA CS_STAT_INFO N RMS: 3.482 ppm Count: 46 Average Difference: -0.774 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 47 Average Difference: -0.000 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 42 Average Difference: -0.008 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.799 ppm Count: 45 Average Difference: -0.828 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 47 Average Difference: -0.097 +/- 0.727 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.114 -0.688 RESID 307 (V): HA 3.931 3.931 3.903 0.028 RESID 307 (V): CB 32.181 32.181 31.727 0.453 RESID 307 (V): H 7.927 7.927 8.664 -0.737 RESID 308 (D): CB 41.130 41.130 39.483 1.647 RESID 308 (D): H 7.897 7.897 8.299 -0.402 RESID 309 (L): N 117.182 117.182 118.925 -1.743 RESID 309 (L): HA 4.113 4.113 3.946 0.167 RESID 309 (L): CA 55.279 55.279 56.380 -1.101 RESID 309 (L): H 7.493 7.493 6.984 0.509 RESID 310 (Y): N 118.773 118.773 116.649 2.124 RESID 310 (Y): HA 4.538 4.538 4.349 0.189 RESID 310 (Y): CA 57.874 57.874 56.995 0.879 RESID 310 (Y): CB 37.551 37.551 37.257 0.294 RESID 310 (Y): H 7.458 7.458 6.394 1.064 RESID 311 (V): N 118.252 118.252 119.523 -1.271 RESID 311 (V): HA 3.976 3.976 4.305 -0.329 RESID 311 (V): CA 59.373 59.373 59.207 0.166 RESID 311 (V): CB 35.587 35.587 35.490 0.097 RESID 311 (V): H 7.785 7.785 7.876 -0.091 RESID 312 (C): N 125.429 125.429 121.015 4.414 RESID 312 (C): HA 3.839 3.839 4.032 -0.193 RESID 312 (C): CA 58.415 58.415 58.993 -0.578 RESID 312 (C): CB 31.585 31.585 25.883 5.702 RESID 312 (C): H 7.531 7.531 8.044 -0.513 RESID 313 (L): N 130.689 130.689 127.944 2.745 RESID 313 (L): HA 3.891 3.891 3.817 0.074 RESID 313 (L): CA 57.173 57.173 57.707 -0.534 RESID 313 (L): CB 42.470 42.470 41.767 0.703 RESID 313 (L): H 8.453 8.453 8.053 0.400 RESID 314 (L): N 118.705 118.705 117.481 1.224 RESID 314 (L): HA 4.504 4.504 4.056 0.448 RESID 314 (L): CA 56.415 56.415 56.890 -0.475 RESID 314 (L): CB 42.668 42.668 41.795 0.872 RESID 314 (L): H 8.521 8.521 7.631 0.890 RESID 315 (C): N 117.143 117.143 116.757 0.386 RESID 315 (C): HA 5.045 5.045 4.521 0.524 RESID 315 (C): CA 58.541 58.541 60.562 -2.021 RESID 315 (C): CB 31.635 31.635 29.106 2.529 RESID 315 (C): H 8.143 8.143 7.840 0.303 RESID 316 (G): N 112.839 112.839 107.982 4.857 RESID 316 (G): CA 46.276 46.276 45.559 0.717 RESID 316 (G): H 7.936 7.936 8.456 -0.520 RESID 317 (S): N 115.704 115.704 115.316 0.388 RESID 317 (S): HA 4.839 4.839 4.442 0.397 RESID 317 (S): CB 64.609 64.609 63.617 0.992 RESID 317 (S): H 8.546 8.546 8.208 0.338 RESID 318 (G): N 115.910 115.910 109.428 6.482 RESID 318 (G): CA 44.994 44.994 45.904 -0.910 RESID 318 (G): H 9.167 9.167 8.704 0.463 RESID 319 (N): N 117.682 117.682 113.713 3.969 RESID 319 (N): HA 4.599 4.599 4.609 -0.010 RESID 319 (N): CB 38.457 38.457 38.736 -0.279 RESID 319 (N): H 8.113 8.113 8.167 -0.054 RESID 320 (D): N 117.820 117.820 122.133 -4.313 RESID 320 (D): HA 4.320 4.320 4.720 -0.400 RESID 320 (D): CA 56.114 56.114 54.445 1.669 RESID 320 (D): CB 40.355 40.355 39.505 0.850 RESID 320 (D): H 9.087 9.087 8.313 0.774 RESID 321 (E): N 115.267 115.267 123.336 -8.069 RESID 321 (E): HA 3.720 3.720 3.960 -0.240 RESID 321 (E): CA 60.460 60.460 59.103 1.357 RESID 321 (E): H 8.859 8.859 8.038 0.821 RESID 322 (D): N 115.313 115.313 117.417 -2.104 RESID 322 (D): HA 4.298 4.298 4.471 -0.173 RESID 322 (D): CA 54.579 54.579 55.770 -1.191 RESID 322 (D): CB 39.136 39.136 41.076 -1.940 RESID 322 (D): H 9.182 9.182 8.674 0.508 RESID 323 (R): N 118.426 118.426 116.381 2.045 RESID 323 (R): HA 4.314 4.314 4.475 -0.161 RESID 323 (R): CA 54.783 54.783 54.363 0.420 RESID 323 (R): CB 31.199 31.199 31.189 0.010 RESID 323 (R): H 7.902 7.902 7.535 0.367 RESID 324 (L): N 124.096 124.096 124.186 -0.090 RESID 324 (L): HA 4.096 4.096 4.535 -0.439 RESID 324 (L): CA 53.950 53.950 54.720 -0.770 RESID 324 (L): CB 41.658 41.658 42.408 -0.750 RESID 324 (L): H 7.132 7.132 8.299 -1.167 RESID 325 (L): N 125.564 125.564 126.786 -1.222 RESID 325 (L): HA 4.129 4.129 4.665 -0.536 RESID 325 (L): CA 54.405 54.405 53.172 1.233 RESID 325 (L): CB 43.036 43.036 42.705 0.331 RESID 325 (L): H 8.134 8.134 9.079 -0.945 RESID 326 (L): N 118.623 118.623 124.776 -6.153 RESID 326 (L): HA 4.130 4.130 5.121 -0.991 RESID 326 (L): CA 54.580 54.580 53.426 1.154 RESID 326 (L): H 7.684 7.684 8.457 -0.773 RESID 327 (C): N 125.449 125.449 128.079 -2.630 RESID 327 (C): HA 4.595 4.595 4.539 0.056 RESID 327 (C): CA 60.667 60.667 58.336 2.331 RESID 327 (C): CB 30.903 30.903 28.561 2.342 RESID 327 (C): H 8.913 8.913 8.587 0.326 RESID 328 (D): N 129.303 129.303 127.853 1.450 RESID 328 (D): CB 41.512 41.512 40.897 0.615 RESID 328 (D): H 9.432 9.432 8.721 0.711 RESID 329 (G): N 114.897 114.897 107.754 7.143 RESID 329 (G): CA 46.054 46.054 46.681 -0.627 RESID 329 (G): H 10.289 10.289 8.356 1.933 RESID 330 (C): N 121.696 121.696 113.725 7.971 RESID 330 (C): HA 4.850 4.850 4.583 0.267 RESID 330 (C): CB 33.094 33.094 28.420 4.674 RESID 330 (C): H 8.128 8.128 7.953 0.175 RESID 331 (D): HA 4.818 4.818 4.538 0.280 RESID 331 (D): CB 41.377 41.377 41.230 0.147 RESID 332 (D): N 121.279 121.279 121.389 -0.110 RESID 332 (D): HA 4.793 4.793 4.668 0.125 RESID 332 (D): CB 42.346 42.346 42.481 -0.135 RESID 332 (D): H 8.271 8.271 8.759 -0.488 RESID 333 (S): N 112.885 112.885 113.012 -0.127 RESID 333 (S): HA 5.880 5.880 4.970 0.910 RESID 333 (S): CA 56.390 56.390 57.593 -1.202 RESID 333 (S): CB 66.089 66.089 65.569 0.520 RESID 333 (S): H 7.819 7.819 8.047 -0.228 RESID 334 (Y): N 119.816 119.816 120.840 -1.024 RESID 334 (Y): HA 5.372 5.372 4.528 0.844 RESID 334 (Y): CA 56.183 56.183 57.488 -1.305 RESID 334 (Y): CB 44.513 44.513 43.401 1.112 RESID 334 (Y): H 8.592 8.592 8.624 -0.032 RESID 335 (H): N 122.340 122.340 119.181 3.159 RESID 335 (H): HA 5.193 5.193 5.098 0.095 RESID 335 (H): CA 58.016 58.016 54.501 3.515 RESID 335 (H): CB 30.573 30.573 31.330 -0.757 RESID 335 (H): H 8.975 8.975 8.765 0.210 RESID 336 (T): N 112.321 112.321 118.080 -5.759 RESID 336 (T): HA 3.569 3.569 3.836 -0.267 RESID 336 (T): CA 64.792 64.792 65.424 -0.632 RESID 336 (T): CB 65.853 65.853 68.794 -2.941 RESID 336 (T): H 8.721 8.721 7.954 0.767 RESID 337 (F): N 110.965 110.965 114.631 -3.666 RESID 337 (F): HA 4.623 4.623 4.762 -0.139 RESID 337 (F): CB 37.698 37.698 37.743 -0.045 RESID 337 (F): H 6.503 6.503 7.398 -0.895 RESID 338 (C): N 123.523 123.523 118.754 4.769 RESID 338 (C): HA 4.368 4.368 4.541 -0.173 RESID 338 (C): CA 61.854 61.854 59.964 1.891 RESID 338 (C): CB 31.130 31.130 25.976 5.154 RESID 338 (C): H 7.299 7.299 7.551 -0.252 RESID 339 (L): N 119.082 119.082 120.462 -1.380 RESID 339 (L): HA 3.946 3.946 4.596 -0.650 RESID 339 (L): CA 55.368 55.368 55.718 -0.350 RESID 339 (L): CB 44.141 44.141 42.935 1.206 RESID 339 (L): H 6.423 6.423 7.662 -1.239 RESID 340 (I): N 117.875 117.875 113.567 4.308 RESID 340 (I): HA 4.221 4.221 4.693 -0.472 RESID 340 (I): CA 57.694 57.694 58.068 -0.374 RESID 340 (I): CB 40.082 40.082 38.960 1.122 RESID 340 (I): H 8.037 8.037 7.918 0.119 RESID 341 (P): HA 5.003 5.003 4.475 0.528 RESID 341 (P): CA 62.027 62.027 62.783 -0.756 RESID 341 (P): CB 33.032 33.032 30.922 2.110 RESID 342 (P): HA 4.386 4.386 4.264 0.122 RESID 342 (P): CA 62.874 62.874 63.540 -0.666 RESID 342 (P): CB 32.103 32.103 32.199 -0.096 RESID 343 (L): N 119.708 119.708 124.372 -4.664 RESID 343 (L): HA 4.486 4.486 4.265 0.221 RESID 343 (L): CA 53.310 53.310 54.305 -0.995 RESID 343 (L): CB 43.415 43.415 42.298 1.117 RESID 343 (L): H 7.666 7.666 8.884 -1.218 RESID 344 (H): HA 4.356 4.356 4.313 0.043 RESID 344 (H): CA 57.617 57.617 57.964 -0.347 RESID 344 (H): CB 30.462 30.462 30.069 0.393 RESID 345 (D): N 115.261 115.261 117.398 -2.137 RESID 345 (D): HA 4.794 4.794 4.380 0.414 RESID 345 (D): CB 43.637 43.637 42.570 1.067 RESID 345 (D): H 7.517 7.517 6.522 0.995 RESID 346 (V): N 123.315 123.315 122.644 0.671 RESID 346 (V): HA 3.707 3.707 3.971 -0.264 RESID 346 (V): CA 61.050 61.050 60.533 0.517 RESID 346 (V): CB 32.389 32.389 31.596 0.793 RESID 346 (V): H 8.773 8.773 8.348 0.425 RESID 347 (P): HA 4.351 4.351 4.411 -0.060 RESID 347 (P): CA 62.858 62.858 63.077 -0.219 RESID 347 (P): CB 31.746 31.746 32.091 -0.345 RESID 348 (K): N 121.135 121.135 123.682 -2.547 RESID 348 (K): HA 4.191 4.191 4.176 0.015 RESID 348 (K): CA 56.833 56.833 56.760 0.074 RESID 348 (K): CB 32.537 32.537 30.830 1.707 RESID 348 (K): H 8.581 8.581 8.706 -0.125 RESID 349 (G): N 108.616 108.616 108.414 0.202 RESID 349 (G): CA 43.970 43.970 44.888 -0.918 RESID 349 (G): H 8.286 8.286 7.747 0.539 RESID 350 (D): N 120.253 120.253 120.865 -0.612 RESID 350 (D): HA 4.638 4.638 4.843 -0.205 RESID 350 (D): CB 41.863 41.863 39.655 2.208 RESID 350 (D): H 8.235 8.235 8.375 -0.140 RESID 351 (W): N 124.443 124.443 122.958 1.485 RESID 351 (W): HA 4.494 4.494 4.806 -0.312 RESID 351 (W): CA 59.903 59.903 57.188 2.715 RESID 351 (W): CB 31.221 31.221 31.021 0.200 RESID 351 (W): H 9.548 9.548 7.504 2.044 RESID 352 (R): N 124.482 124.482 121.431 3.051 RESID 352 (R): HA 4.966 4.966 3.718 1.248 RESID 352 (R): CA 52.486 52.486 53.961 -1.475 RESID 352 (R): CB 33.767 33.767 33.296 0.471 RESID 352 (R): H 6.761 6.761 7.385 -0.624 RESID 353 (C): N 124.884 124.884 118.228 6.656 RESID 353 (C): HA 3.709 3.709 4.816 -1.107 RESID 353 (C): CA 56.662 56.662 55.295 1.367 RESID 353 (C): CB 29.954 29.954 26.842 3.112 RESID 353 (C): H 8.955 8.955 8.073 0.882 RESID 354 (P): HA 3.961 3.961 4.106 -0.145 RESID 354 (P): CA 65.401 65.401 65.282 0.119 RESID 355 (K): N 118.518 118.518 118.516 0.002 RESID 355 (K): HA 4.053 4.053 3.982 0.071 RESID 355 (K): CA 59.467 59.467 59.124 0.343 RESID 355 (K): CB 32.404 32.404 31.952 0.452 RESID 355 (K): H 7.769 7.769 7.747 0.022 RESID 356 (C): N 124.003 124.003 117.330 6.673 RESID 356 (C): HA 3.823 3.823 4.057 -0.234 RESID 356 (C): CA 65.005 65.005 62.849 2.156 RESID 356 (C): CB 28.457 28.457 25.884 2.573 RESID 356 (C): H 8.367 8.367 7.398 0.969 RESID 357 (L): N 119.215 119.215 120.042 -0.827 RESID 357 (L): HA 3.935 3.935 4.065 -0.130 RESID 357 (L): CA 55.872 55.872 57.091 -1.219 RESID 357 (L): CB 41.937 41.937 41.500 0.437 RESID 357 (L): H 7.987 7.987 7.340 0.647 RESID 358 (A): N 120.997 120.997 120.863 0.134 RESID 358 (A): HA 4.190 4.190 4.053 0.137 RESID 358 (A): CA 52.818 52.818 54.186 -1.368 RESID 358 (A): CB 18.606 18.606 18.263 0.343 RESID 358 (A): H 7.336 7.336 7.862 -0.526 RESID 359 (Q): N 117.963 117.963 117.280 0.683 RESID 359 (Q): HA 4.238 4.238 4.043 0.195 RESID 359 (Q): CA 55.666 55.666 56.575 -0.909 RESID 359 (Q): CB 29.482 29.482 28.854 0.628 RESID 359 (Q): H 7.637 7.637 7.822 -0.185 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.647 -0.402 RESID 309 (L): -1.743 0.167 ----- -1.101 ----- 0.509 RESID 310 (Y): 2.124 0.189 ----- 0.879 0.294 1.064 RESID 311 (V): -1.271 -0.329 ----- 0.166 0.097 -0.091 RESID 312 (C): 4.414 -0.193 ----- -0.578 5.702 -0.513 RESID 313 (L): 2.745 0.074 ----- -0.534 0.703 0.400 RESID 314 (L): 1.224 0.448 ----- -0.475 0.872 0.890 RESID 315 (C): 0.386 0.524 ----- -2.021 2.529 0.303 RESID 316 (G): 4.857 ----- ----- 0.717 ----- -0.520 RESID 317 (S): 0.388 0.397 ----- ----- 0.992 0.338 RESID 318 (G): 6.482 ----- ----- -0.910 ----- 0.463 RESID 319 (N): 3.969 -0.010 ----- ----- -0.279 -0.054 RESID 320 (D): -4.313 -0.400 ----- 1.669 0.850 0.774 RESID 321 (E): -8.069 -0.240 ----- 1.357 ----- 0.821 RESID 322 (D): -2.104 -0.173 ----- -1.191 -1.940 0.508 RESID 323 (R): 2.045 -0.161 ----- 0.420 0.010 0.367 RESID 324 (L): -0.090 -0.439 ----- -0.770 -0.750 -1.167 RESID 325 (L): -1.222 -0.536 ----- 1.233 0.331 -0.945 RESID 326 (L): -6.153 -0.991 ----- 1.154 ----- -0.773 RESID 327 (C): -2.630 0.056 ----- 2.331 2.342 0.326 RESID 328 (D): 1.450 ----- ----- ----- 0.615 0.711 RESID 329 (G): 7.143 ----- ----- -0.627 ----- 1.933 RESID 330 (C): 7.971 0.267 ----- ----- 4.674 0.175 RESID 331 (D): ----- 0.280 ----- ----- 0.147 ----- RESID 332 (D): -0.110 0.125 ----- ----- -0.135 -0.488 RESID 333 (S): -0.127 0.910 ----- -1.202 0.520 -0.228 RESID 334 (Y): -1.024 0.844 ----- -1.305 1.112 -0.032 RESID 335 (H): 3.159 0.095 ----- 3.515 -0.757 0.210 RESID 336 (T): -5.759 -0.267 ----- -0.632 -2.941 0.767 RESID 337 (F): -3.666 -0.139 ----- ----- -0.045 -0.895 RESID 338 (C): 4.769 -0.173 ----- 1.891 5.154 -0.252 RESID 339 (L): -1.380 -0.650 ----- -0.350 1.206 -1.239 RESID 340 (I): 4.308 -0.472 ----- -0.374 1.122 0.119 RESID 341 (P): ----- 0.528 ----- -0.756 2.110 ----- RESID 342 (P): ----- 0.122 ----- -0.666 -0.096 ----- RESID 343 (L): -4.664 0.221 ----- -0.995 1.117 -1.218 RESID 344 (H): ----- 0.043 ----- -0.347 0.393 ----- RESID 345 (D): -2.137 0.414 ----- ----- 1.067 0.995 RESID 346 (V): 0.671 -0.264 ----- 0.517 0.793 0.425 RESID 347 (P): ----- -0.060 ----- -0.219 -0.345 ----- RESID 348 (K): -2.547 0.015 ----- 0.074 1.707 -0.125 RESID 349 (G): 0.202 ----- ----- -0.918 ----- 0.539 RESID 350 (D): -0.612 -0.205 ----- ----- 2.208 -0.140 RESID 351 (W): 1.485 -0.312 ----- 2.715 0.200 2.044 RESID 352 (R): 3.051 1.248 ----- -1.475 0.471 -0.624 RESID 353 (C): 6.656 -1.107 ----- 1.367 3.112 0.882 RESID 354 (P): ----- -0.145 ----- 0.119 ----- ----- RESID 355 (K): 0.002 0.071 ----- 0.343 0.452 0.022 RESID 356 (C): 6.673 -0.234 ----- 2.156 2.573 0.969 RESID 357 (L): -0.827 -0.130 ----- -1.219 0.437 0.647 RESID 358 (A): 0.134 0.137 ----- -1.368 0.343 -0.526 RESID 359 (Q): 0.683 0.195 ----- -0.909 0.628 -0.185 DATA CS_STAT_INFO N RMS: 3.645 ppm Count: 46 Average Difference: -0.562 +/- 3.641 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 47 Average Difference: 0.005 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 42 Average Difference: -0.040 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 45 Average Difference: -0.927 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 47 Average Difference: -0.129 +/- 0.744 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.420 -0.994 RESID 307 (V): HA 3.931 3.931 3.891 0.040 RESID 307 (V): CB 32.181 32.181 32.182 -0.001 RESID 307 (V): H 7.927 7.927 8.592 -0.665 RESID 308 (D): CB 41.130 41.130 39.616 1.514 RESID 308 (D): H 7.897 7.897 8.254 -0.357 RESID 309 (L): N 117.182 117.182 118.932 -1.750 RESID 309 (L): HA 4.113 4.113 3.928 0.185 RESID 309 (L): CA 55.279 55.279 55.974 -0.695 RESID 309 (L): H 7.493 7.493 7.064 0.429 RESID 310 (Y): N 118.773 118.773 116.287 2.486 RESID 310 (Y): HA 4.538 4.538 4.343 0.195 RESID 310 (Y): CA 57.874 57.874 57.246 0.628 RESID 310 (Y): CB 37.551 37.551 37.874 -0.323 RESID 310 (Y): H 7.458 7.458 6.770 0.688 RESID 311 (V): N 118.252 118.252 115.718 2.534 RESID 311 (V): HA 3.976 3.976 4.285 -0.309 RESID 311 (V): CA 59.373 59.373 60.172 -0.799 RESID 311 (V): CB 35.587 35.587 34.536 1.051 RESID 311 (V): H 7.785 7.785 8.023 -0.238 RESID 312 (C): N 125.429 125.429 120.144 5.285 RESID 312 (C): HA 3.839 3.839 3.906 -0.067 RESID 312 (C): CA 58.415 58.415 59.315 -0.899 RESID 312 (C): CB 31.585 31.585 25.910 5.675 RESID 312 (C): H 7.531 7.531 8.523 -0.992 RESID 313 (L): N 130.689 130.689 127.757 2.932 RESID 313 (L): HA 3.891 3.891 3.852 0.039 RESID 313 (L): CA 57.173 57.173 57.655 -0.482 RESID 313 (L): CB 42.470 42.470 41.891 0.579 RESID 313 (L): H 8.453 8.453 7.842 0.611 RESID 314 (L): N 118.705 118.705 117.432 1.273 RESID 314 (L): HA 4.504 4.504 4.079 0.425 RESID 314 (L): CA 56.415 56.415 56.945 -0.530 RESID 314 (L): CB 42.668 42.668 41.938 0.730 RESID 314 (L): H 8.521 8.521 7.529 0.992 RESID 315 (C): N 117.143 117.143 116.834 0.309 RESID 315 (C): HA 5.045 5.045 4.541 0.504 RESID 315 (C): CA 58.541 58.541 60.691 -2.150 RESID 315 (C): CB 31.635 31.635 28.634 3.002 RESID 315 (C): H 8.143 8.143 8.063 0.080 RESID 316 (G): N 112.839 112.839 108.121 4.718 RESID 316 (G): CA 46.276 46.276 45.863 0.413 RESID 316 (G): H 7.936 7.936 8.103 -0.167 RESID 317 (S): N 115.704 115.704 115.368 0.336 RESID 317 (S): HA 4.839 4.839 4.491 0.348 RESID 317 (S): CB 64.609 64.609 63.469 1.140 RESID 317 (S): H 8.546 8.546 8.207 0.339 RESID 318 (G): N 115.910 115.910 109.662 6.248 RESID 318 (G): CA 44.994 44.994 46.152 -1.158 RESID 318 (G): H 9.167 9.167 8.806 0.361 RESID 319 (N): N 117.682 117.682 113.898 3.784 RESID 319 (N): HA 4.599 4.599 4.621 -0.022 RESID 319 (N): CB 38.457 38.457 38.675 -0.218 RESID 319 (N): H 8.113 8.113 8.190 -0.077 RESID 320 (D): N 117.820 117.820 122.834 -5.014 RESID 320 (D): HA 4.320 4.320 4.678 -0.358 RESID 320 (D): CA 56.114 56.114 54.352 1.762 RESID 320 (D): CB 40.355 40.355 39.434 0.921 RESID 320 (D): H 9.087 9.087 8.214 0.873 RESID 321 (E): N 115.267 115.267 122.243 -6.976 RESID 321 (E): HA 3.720 3.720 3.956 -0.236 RESID 321 (E): CA 60.460 60.460 59.199 1.262 RESID 321 (E): H 8.859 8.859 8.253 0.606 RESID 322 (D): N 115.313 115.313 117.060 -1.747 RESID 322 (D): HA 4.298 4.298 4.565 -0.267 RESID 322 (D): CA 54.579 54.579 55.274 -0.695 RESID 322 (D): CB 39.136 39.136 40.819 -1.683 RESID 322 (D): H 9.182 9.182 8.642 0.540 RESID 323 (R): N 118.426 118.426 116.570 1.856 RESID 323 (R): HA 4.314 4.314 4.509 -0.195 RESID 323 (R): CA 54.783 54.783 54.310 0.473 RESID 323 (R): CB 31.199 31.199 31.472 -0.273 RESID 323 (R): H 7.902 7.902 7.678 0.224 RESID 324 (L): N 124.096 124.096 124.914 -0.818 RESID 324 (L): HA 4.096 4.096 4.380 -0.284 RESID 324 (L): CA 53.950 53.950 55.239 -1.290 RESID 324 (L): CB 41.658 41.658 42.100 -0.442 RESID 324 (L): H 7.132 7.132 8.284 -1.152 RESID 325 (L): N 125.564 125.564 127.636 -2.072 RESID 325 (L): HA 4.129 4.129 4.695 -0.566 RESID 325 (L): CA 54.405 54.405 53.215 1.190 RESID 325 (L): CB 43.036 43.036 42.817 0.219 RESID 325 (L): H 8.134 8.134 9.074 -0.940 RESID 326 (L): N 118.623 118.623 122.345 -3.722 RESID 326 (L): HA 4.130 4.130 5.028 -0.898 RESID 326 (L): CA 54.580 54.580 53.628 0.952 RESID 326 (L): H 7.684 7.684 8.333 -0.649 RESID 327 (C): N 125.449 125.449 125.226 0.223 RESID 327 (C): HA 4.595 4.595 4.520 0.075 RESID 327 (C): CA 60.667 60.667 58.300 2.367 RESID 327 (C): CB 30.903 30.903 28.437 2.466 RESID 327 (C): H 8.913 8.913 8.532 0.381 RESID 328 (D): N 129.303 129.303 127.084 2.219 RESID 328 (D): CB 41.512 41.512 40.965 0.548 RESID 328 (D): H 9.432 9.432 8.756 0.676 RESID 329 (G): N 114.897 114.897 107.066 7.831 RESID 329 (G): CA 46.054 46.054 46.796 -0.742 RESID 329 (G): H 10.289 10.289 8.174 2.115 RESID 330 (C): N 121.696 121.696 113.467 8.229 RESID 330 (C): HA 4.850 4.850 4.578 0.272 RESID 330 (C): CB 33.094 33.094 28.386 4.708 RESID 330 (C): H 8.128 8.128 7.948 0.180 RESID 331 (D): HA 4.818 4.818 4.491 0.327 RESID 331 (D): CB 41.377 41.377 41.179 0.198 RESID 332 (D): N 121.279 121.279 120.572 0.707 RESID 332 (D): HA 4.793 4.793 4.371 0.422 RESID 332 (D): CB 42.346 42.346 42.051 0.295 RESID 332 (D): H 8.271 8.271 8.665 -0.394 RESID 333 (S): N 112.885 112.885 112.125 0.760 RESID 333 (S): HA 5.880 5.880 4.952 0.928 RESID 333 (S): CA 56.390 56.390 57.204 -0.814 RESID 333 (S): CB 66.089 66.089 64.601 1.488 RESID 333 (S): H 7.819 7.819 7.823 -0.004 RESID 334 (Y): N 119.816 119.816 121.559 -1.743 RESID 334 (Y): HA 5.372 5.372 4.567 0.805 RESID 334 (Y): CA 56.183 56.183 57.538 -1.355 RESID 334 (Y): CB 44.513 44.513 43.085 1.428 RESID 334 (Y): H 8.592 8.592 8.583 0.009 RESID 335 (H): N 122.340 122.340 118.868 3.472 RESID 335 (H): HA 5.193 5.193 5.180 0.013 RESID 335 (H): CA 58.016 58.016 54.114 3.902 RESID 335 (H): CB 30.573 30.573 31.300 -0.727 RESID 335 (H): H 8.975 8.975 8.560 0.415 RESID 336 (T): N 112.321 112.321 117.686 -5.365 RESID 336 (T): HA 3.569 3.569 3.842 -0.273 RESID 336 (T): CA 64.792 64.792 66.004 -1.212 RESID 336 (T): CB 65.853 65.853 68.682 -2.829 RESID 336 (T): H 8.721 8.721 7.823 0.898 RESID 337 (F): N 110.965 110.965 114.145 -3.180 RESID 337 (F): HA 4.623 4.623 4.639 -0.016 RESID 337 (F): CB 37.698 37.698 37.518 0.180 RESID 337 (F): H 6.503 6.503 7.386 -0.883 RESID 338 (C): N 123.523 123.523 116.316 7.207 RESID 338 (C): HA 4.368 4.368 4.783 -0.415 RESID 338 (C): CA 61.854 61.854 58.297 3.557 RESID 338 (C): CB 31.130 31.130 26.805 4.325 RESID 338 (C): H 7.299 7.299 7.372 -0.073 RESID 339 (L): N 119.082 119.082 122.437 -3.355 RESID 339 (L): HA 3.946 3.946 4.362 -0.416 RESID 339 (L): CA 55.368 55.368 56.109 -0.741 RESID 339 (L): CB 44.141 44.141 42.611 1.530 RESID 339 (L): H 6.423 6.423 7.592 -1.169 RESID 340 (I): N 117.875 117.875 113.099 4.776 RESID 340 (I): HA 4.221 4.221 4.672 -0.451 RESID 340 (I): CA 57.694 57.694 58.053 -0.359 RESID 340 (I): CB 40.082 40.082 38.918 1.164 RESID 340 (I): H 8.037 8.037 7.854 0.183 RESID 341 (P): HA 5.003 5.003 4.473 0.530 RESID 341 (P): CA 62.027 62.027 62.795 -0.768 RESID 341 (P): CB 33.032 33.032 30.874 2.158 RESID 342 (P): HA 4.386 4.386 4.415 -0.029 RESID 342 (P): CA 62.874 62.874 63.618 -0.744 RESID 342 (P): CB 32.103 32.103 32.260 -0.156 RESID 343 (L): N 119.708 119.708 123.485 -3.777 RESID 343 (L): HA 4.486 4.486 4.199 0.287 RESID 343 (L): CA 53.310 53.310 54.171 -0.861 RESID 343 (L): CB 43.415 43.415 42.439 0.976 RESID 343 (L): H 7.666 7.666 8.836 -1.170 RESID 344 (H): HA 4.356 4.356 4.345 0.011 RESID 344 (H): CA 57.617 57.617 58.017 -0.400 RESID 344 (H): CB 30.462 30.462 30.006 0.456 RESID 345 (D): N 115.261 115.261 115.394 -0.133 RESID 345 (D): HA 4.794 4.794 4.502 0.292 RESID 345 (D): CB 43.637 43.637 42.767 0.870 RESID 345 (D): H 7.517 7.517 7.601 -0.084 RESID 346 (V): N 123.315 123.315 118.290 5.025 RESID 346 (V): HA 3.707 3.707 4.151 -0.444 RESID 346 (V): CA 61.050 61.050 60.826 0.224 RESID 346 (V): CB 32.389 32.389 30.958 1.431 RESID 346 (V): H 8.773 8.773 8.306 0.467 RESID 347 (P): HA 4.351 4.351 4.271 0.080 RESID 347 (P): CA 62.858 62.858 62.996 -0.138 RESID 347 (P): CB 31.746 31.746 32.460 -0.714 RESID 348 (K): N 121.135 121.135 120.243 0.892 RESID 348 (K): HA 4.191 4.191 4.246 -0.055 RESID 348 (K): CA 56.833 56.833 56.680 0.153 RESID 348 (K): CB 32.537 32.537 32.220 0.317 RESID 348 (K): H 8.581 8.581 8.349 0.232 RESID 349 (G): N 108.616 108.616 108.222 0.394 RESID 349 (G): CA 43.970 43.970 45.025 -1.055 RESID 349 (G): H 8.286 8.286 8.077 0.209 RESID 350 (D): N 120.253 120.253 121.346 -1.093 RESID 350 (D): HA 4.638 4.638 4.866 -0.228 RESID 350 (D): CB 41.863 41.863 39.185 2.678 RESID 350 (D): H 8.235 8.235 8.648 -0.413 RESID 351 (W): N 124.443 124.443 121.587 2.856 RESID 351 (W): HA 4.494 4.494 4.820 -0.326 RESID 351 (W): CA 59.903 59.903 56.971 2.932 RESID 351 (W): CB 31.221 31.221 31.522 -0.301 RESID 351 (W): H 9.548 9.548 7.438 2.110 RESID 352 (R): N 124.482 124.482 120.741 3.741 RESID 352 (R): HA 4.966 4.966 3.617 1.349 RESID 352 (R): CA 52.486 52.486 53.307 -0.821 RESID 352 (R): CB 33.767 33.767 32.581 1.185 RESID 352 (R): H 6.761 6.761 7.173 -0.412 RESID 353 (C): N 124.884 124.884 118.193 6.691 RESID 353 (C): HA 3.709 3.709 4.755 -1.046 RESID 353 (C): CA 56.662 56.662 55.737 0.925 RESID 353 (C): CB 29.954 29.954 27.019 2.935 RESID 353 (C): H 8.955 8.955 7.848 1.107 RESID 354 (P): HA 3.961 3.961 4.046 -0.085 RESID 354 (P): CA 65.401 65.401 65.328 0.073 RESID 355 (K): N 118.518 118.518 118.658 -0.140 RESID 355 (K): HA 4.053 4.053 3.978 0.075 RESID 355 (K): CA 59.467 59.467 59.352 0.114 RESID 355 (K): CB 32.404 32.404 32.377 0.028 RESID 355 (K): H 7.769 7.769 7.727 0.042 RESID 356 (C): N 124.003 124.003 115.224 8.779 RESID 356 (C): HA 3.823 3.823 4.338 -0.515 RESID 356 (C): CA 65.005 65.005 60.296 4.709 RESID 356 (C): CB 28.457 28.457 26.112 2.345 RESID 356 (C): H 8.367 8.367 7.519 0.848 RESID 357 (L): N 119.215 119.215 120.859 -1.644 RESID 357 (L): HA 3.935 3.935 3.965 -0.030 RESID 357 (L): CA 55.872 55.872 57.022 -1.150 RESID 357 (L): CB 41.937 41.937 41.497 0.440 RESID 357 (L): H 7.987 7.987 7.318 0.669 RESID 358 (A): N 120.997 120.997 120.299 0.698 RESID 358 (A): HA 4.190 4.190 4.059 0.131 RESID 358 (A): CA 52.818 52.818 54.183 -1.365 RESID 358 (A): CB 18.606 18.606 19.064 -0.458 RESID 358 (A): H 7.336 7.336 7.713 -0.377 RESID 359 (Q): N 117.963 117.963 117.488 0.475 RESID 359 (Q): HA 4.238 4.238 4.072 0.166 RESID 359 (Q): CA 55.666 55.666 56.085 -0.419 RESID 359 (Q): CB 29.482 29.482 28.922 0.560 RESID 359 (Q): H 7.637 7.637 7.953 -0.316 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.514 -0.357 RESID 309 (L): -1.750 0.185 ----- -0.695 ----- 0.429 RESID 310 (Y): 2.486 0.195 ----- 0.628 -0.323 0.688 RESID 311 (V): 2.534 -0.309 ----- -0.799 1.051 -0.238 RESID 312 (C): 5.285 -0.067 ----- -0.899 5.675 -0.992 RESID 313 (L): 2.932 0.039 ----- -0.482 0.579 0.611 RESID 314 (L): 1.273 0.425 ----- -0.530 0.730 0.992 RESID 315 (C): 0.309 0.504 ----- -2.150 3.002 0.080 RESID 316 (G): 4.718 ----- ----- 0.413 ----- -0.167 RESID 317 (S): 0.336 0.348 ----- ----- 1.140 0.339 RESID 318 (G): 6.248 ----- ----- -1.158 ----- 0.361 RESID 319 (N): 3.784 -0.022 ----- ----- -0.218 -0.077 RESID 320 (D): -5.014 -0.358 ----- 1.762 0.921 0.873 RESID 321 (E): -6.976 -0.236 ----- 1.262 ----- 0.606 RESID 322 (D): -1.747 -0.267 ----- -0.695 -1.683 0.540 RESID 323 (R): 1.856 -0.195 ----- 0.473 -0.273 0.224 RESID 324 (L): -0.818 -0.284 ----- -1.290 -0.442 -1.152 RESID 325 (L): -2.072 -0.566 ----- 1.190 0.219 -0.940 RESID 326 (L): -3.722 -0.898 ----- 0.952 ----- -0.649 RESID 327 (C): 0.223 0.075 ----- 2.367 2.466 0.381 RESID 328 (D): 2.219 ----- ----- ----- 0.548 0.676 RESID 329 (G): 7.831 ----- ----- -0.742 ----- 2.115 RESID 330 (C): 8.229 0.272 ----- ----- 4.708 0.180 RESID 331 (D): ----- 0.327 ----- ----- 0.198 ----- RESID 332 (D): 0.707 0.422 ----- ----- 0.295 -0.394 RESID 333 (S): 0.760 0.928 ----- -0.814 1.488 -0.004 RESID 334 (Y): -1.743 0.805 ----- -1.355 1.428 0.009 RESID 335 (H): 3.472 0.013 ----- 3.902 -0.727 0.415 RESID 336 (T): -5.365 -0.273 ----- -1.212 -2.829 0.898 RESID 337 (F): -3.180 -0.016 ----- ----- 0.180 -0.883 RESID 338 (C): 7.207 -0.415 ----- 3.557 4.325 -0.073 RESID 339 (L): -3.355 -0.416 ----- -0.741 1.530 -1.169 RESID 340 (I): 4.776 -0.451 ----- -0.359 1.164 0.183 RESID 341 (P): ----- 0.530 ----- -0.768 2.158 ----- RESID 342 (P): ----- -0.029 ----- -0.744 -0.156 ----- RESID 343 (L): -3.777 0.287 ----- -0.861 0.976 -1.170 RESID 344 (H): ----- 0.011 ----- -0.400 0.456 ----- RESID 345 (D): -0.133 0.292 ----- ----- 0.870 -0.084 RESID 346 (V): 5.025 -0.444 ----- 0.224 1.431 0.467 RESID 347 (P): ----- 0.080 ----- -0.138 -0.714 ----- RESID 348 (K): 0.892 -0.055 ----- 0.153 0.317 0.232 RESID 349 (G): 0.394 ----- ----- -1.055 ----- 0.209 RESID 350 (D): -1.093 -0.228 ----- ----- 2.678 -0.413 RESID 351 (W): 2.856 -0.326 ----- 2.932 -0.301 2.110 RESID 352 (R): 3.741 1.349 ----- -0.821 1.185 -0.412 RESID 353 (C): 6.691 -1.046 ----- 0.925 2.935 1.107 RESID 354 (P): ----- -0.085 ----- 0.073 ----- ----- RESID 355 (K): -0.140 0.075 ----- 0.114 0.028 0.042 RESID 356 (C): 8.779 -0.515 ----- 4.709 2.345 0.848 RESID 357 (L): -1.644 -0.030 ----- -1.150 0.440 0.669 RESID 358 (A): 0.698 0.131 ----- -1.365 -0.458 -0.377 RESID 359 (Q): 0.475 0.166 ----- -0.419 0.560 -0.316 DATA CS_STAT_INFO N RMS: 3.884 ppm Count: 46 Average Difference: -1.157 +/- 3.749 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 47 Average Difference: 0.001 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 42 Average Difference: -0.095 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 1.811 ppm Count: 45 Average Difference: -0.920 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 47 Average Difference: -0.122 +/- 0.735 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.886 -1.460 RESID 307 (V): HA 3.931 3.931 3.841 0.090 RESID 307 (V): CB 32.181 32.181 31.543 0.638 RESID 307 (V): H 7.927 7.927 8.681 -0.754 RESID 308 (D): CB 41.130 41.130 39.596 1.534 RESID 308 (D): H 7.897 7.897 8.280 -0.383 RESID 309 (L): N 117.182 117.182 118.709 -1.527 RESID 309 (L): HA 4.113 4.113 3.947 0.166 RESID 309 (L): CA 55.279 55.279 56.425 -1.146 RESID 309 (L): H 7.493 7.493 7.117 0.376 RESID 310 (Y): N 118.773 118.773 115.758 3.015 RESID 310 (Y): HA 4.538 4.538 4.388 0.150 RESID 310 (Y): CA 57.874 57.874 56.957 0.917 RESID 310 (Y): CB 37.551 37.551 38.002 -0.451 RESID 310 (Y): H 7.458 7.458 6.450 1.008 RESID 311 (V): N 118.252 118.252 117.263 0.989 RESID 311 (V): HA 3.976 3.976 4.258 -0.282 RESID 311 (V): CA 59.373 59.373 58.502 0.871 RESID 311 (V): CB 35.587 35.587 34.007 1.580 RESID 311 (V): H 7.785 7.785 7.985 -0.200 RESID 312 (C): N 125.429 125.429 119.587 5.842 RESID 312 (C): HA 3.839 3.839 4.030 -0.191 RESID 312 (C): CA 58.415 58.415 59.122 -0.707 RESID 312 (C): CB 31.585 31.585 25.683 5.902 RESID 312 (C): H 7.531 7.531 7.999 -0.468 RESID 313 (L): N 130.689 130.689 127.851 2.838 RESID 313 (L): HA 3.891 3.891 3.836 0.055 RESID 313 (L): CA 57.173 57.173 57.600 -0.427 RESID 313 (L): CB 42.470 42.470 41.844 0.626 RESID 313 (L): H 8.453 8.453 8.010 0.443 RESID 314 (L): N 118.705 118.705 117.477 1.228 RESID 314 (L): HA 4.504 4.504 4.063 0.441 RESID 314 (L): CA 56.415 56.415 56.877 -0.462 RESID 314 (L): CB 42.668 42.668 41.815 0.853 RESID 314 (L): H 8.521 8.521 7.652 0.869 RESID 315 (C): N 117.143 117.143 116.959 0.184 RESID 315 (C): HA 5.045 5.045 4.529 0.516 RESID 315 (C): CA 58.541 58.541 60.539 -1.998 RESID 315 (C): CB 31.635 31.635 29.027 2.607 RESID 315 (C): H 8.143 8.143 7.877 0.266 RESID 316 (G): N 112.839 112.839 108.139 4.700 RESID 316 (G): CA 46.276 46.276 45.565 0.711 RESID 316 (G): H 7.936 7.936 8.158 -0.222 RESID 317 (S): N 115.704 115.704 115.466 0.238 RESID 317 (S): HA 4.839 4.839 4.467 0.372 RESID 317 (S): CB 64.609 64.609 63.571 1.038 RESID 317 (S): H 8.546 8.546 8.186 0.360 RESID 318 (G): N 115.910 115.910 109.737 6.173 RESID 318 (G): CA 44.994 44.994 46.040 -1.046 RESID 318 (G): H 9.167 9.167 8.723 0.444 RESID 319 (N): N 117.682 117.682 113.673 4.009 RESID 319 (N): HA 4.599 4.599 4.615 -0.016 RESID 319 (N): CB 38.457 38.457 38.653 -0.196 RESID 319 (N): H 8.113 8.113 8.191 -0.078 RESID 320 (D): N 117.820 117.820 122.557 -4.737 RESID 320 (D): HA 4.320 4.320 4.671 -0.351 RESID 320 (D): CA 56.114 56.114 54.423 1.691 RESID 320 (D): CB 40.355 40.355 39.380 0.974 RESID 320 (D): H 9.087 9.087 8.281 0.806 RESID 321 (E): N 115.267 115.267 122.303 -7.036 RESID 321 (E): HA 3.720 3.720 3.949 -0.229 RESID 321 (E): CA 60.460 60.460 59.201 1.259 RESID 321 (E): H 8.859 8.859 8.238 0.621 RESID 322 (D): N 115.313 115.313 117.206 -1.893 RESID 322 (D): HA 4.298 4.298 4.550 -0.252 RESID 322 (D): CA 54.579 54.579 55.444 -0.865 RESID 322 (D): CB 39.136 39.136 40.804 -1.668 RESID 322 (D): H 9.182 9.182 8.659 0.523 RESID 323 (R): N 118.426 118.426 116.259 2.167 RESID 323 (R): HA 4.314 4.314 4.558 -0.244 RESID 323 (R): CA 54.783 54.783 54.173 0.610 RESID 323 (R): CB 31.199 31.199 31.419 -0.220 RESID 323 (R): H 7.902 7.902 7.612 0.290 RESID 324 (L): N 124.096 124.096 124.865 -0.769 RESID 324 (L): HA 4.096 4.096 4.553 -0.457 RESID 324 (L): CA 53.950 53.950 55.044 -1.094 RESID 324 (L): CB 41.658 41.658 42.189 -0.531 RESID 324 (L): H 7.132 7.132 8.243 -1.111 RESID 325 (L): N 125.564 125.564 127.424 -1.860 RESID 325 (L): HA 4.129 4.129 4.713 -0.584 RESID 325 (L): CA 54.405 54.405 53.179 1.226 RESID 325 (L): CB 43.036 43.036 42.859 0.177 RESID 325 (L): H 8.134 8.134 9.103 -0.969 RESID 326 (L): N 118.623 118.623 123.935 -5.312 RESID 326 (L): HA 4.130 4.130 5.141 -1.011 RESID 326 (L): CA 54.580 54.580 53.547 1.033 RESID 326 (L): H 7.684 7.684 8.333 -0.649 RESID 327 (C): N 125.449 125.449 127.312 -1.863 RESID 327 (C): HA 4.595 4.595 4.630 -0.035 RESID 327 (C): CA 60.667 60.667 57.947 2.720 RESID 327 (C): CB 30.903 30.903 28.520 2.383 RESID 327 (C): H 8.913 8.913 8.450 0.463 RESID 328 (D): N 129.303 129.303 127.758 1.545 RESID 328 (D): CB 41.512 41.512 40.854 0.658 RESID 328 (D): H 9.432 9.432 8.738 0.694 RESID 329 (G): N 114.897 114.897 107.597 7.300 RESID 329 (G): CA 46.054 46.054 46.645 -0.591 RESID 329 (G): H 10.289 10.289 8.316 1.973 RESID 330 (C): N 121.696 121.696 113.965 7.731 RESID 330 (C): HA 4.850 4.850 4.570 0.280 RESID 330 (C): CB 33.094 33.094 28.380 4.714 RESID 330 (C): H 8.128 8.128 7.965 0.163 RESID 331 (D): HA 4.818 4.818 4.529 0.289 RESID 331 (D): CB 41.377 41.377 41.242 0.135 RESID 332 (D): N 121.279 121.279 121.927 -0.648 RESID 332 (D): HA 4.793 4.793 4.555 0.238 RESID 332 (D): CB 42.346 42.346 42.597 -0.251 RESID 332 (D): H 8.271 8.271 8.756 -0.485 RESID 333 (S): N 112.885 112.885 113.150 -0.265 RESID 333 (S): HA 5.880 5.880 5.079 0.801 RESID 333 (S): CA 56.390 56.390 57.811 -1.421 RESID 333 (S): CB 66.089 66.089 65.838 0.251 RESID 333 (S): H 7.819 7.819 8.073 -0.254 RESID 334 (Y): N 119.816 119.816 120.694 -0.878 RESID 334 (Y): HA 5.372 5.372 4.535 0.837 RESID 334 (Y): CA 56.183 56.183 57.472 -1.289 RESID 334 (Y): CB 44.513 44.513 43.405 1.108 RESID 334 (Y): H 8.592 8.592 8.843 -0.251 RESID 335 (H): N 122.340 122.340 119.423 2.917 RESID 335 (H): HA 5.193 5.193 5.120 0.073 RESID 335 (H): CA 58.016 58.016 54.109 3.906 RESID 335 (H): CB 30.573 30.573 31.380 -0.807 RESID 335 (H): H 8.975 8.975 8.815 0.160 RESID 336 (T): N 112.321 112.321 118.234 -5.913 RESID 336 (T): HA 3.569 3.569 3.858 -0.289 RESID 336 (T): CA 64.792 64.792 66.200 -1.407 RESID 336 (T): CB 65.853 65.853 68.714 -2.861 RESID 336 (T): H 8.721 8.721 7.927 0.794 RESID 337 (F): N 110.965 110.965 112.710 -1.745 RESID 337 (F): HA 4.623 4.623 4.733 -0.110 RESID 337 (F): CB 37.698 37.698 37.670 0.028 RESID 337 (F): H 6.503 6.503 7.414 -0.911 RESID 338 (C): N 123.523 123.523 118.998 4.525 RESID 338 (C): HA 4.368 4.368 4.558 -0.190 RESID 338 (C): CA 61.854 61.854 59.798 2.055 RESID 338 (C): CB 31.130 31.130 26.443 4.687 RESID 338 (C): H 7.299 7.299 7.140 0.159 RESID 339 (L): N 119.082 119.082 120.887 -1.805 RESID 339 (L): HA 3.946 3.946 4.373 -0.427 RESID 339 (L): CA 55.368 55.368 55.835 -0.467 RESID 339 (L): CB 44.141 44.141 42.736 1.405 RESID 339 (L): H 6.423 6.423 7.672 -1.249 RESID 340 (I): N 117.875 117.875 113.561 4.314 RESID 340 (I): HA 4.221 4.221 4.687 -0.466 RESID 340 (I): CA 57.694 57.694 58.070 -0.376 RESID 340 (I): CB 40.082 40.082 38.937 1.145 RESID 340 (I): H 8.037 8.037 7.903 0.134 RESID 341 (P): HA 5.003 5.003 4.476 0.527 RESID 341 (P): CA 62.027 62.027 62.795 -0.768 RESID 341 (P): CB 33.032 33.032 30.902 2.130 RESID 342 (P): HA 4.386 4.386 4.289 0.097 RESID 342 (P): CA 62.874 62.874 63.684 -0.810 RESID 342 (P): CB 32.103 32.103 32.237 -0.134 RESID 343 (L): N 119.708 119.708 123.349 -3.641 RESID 343 (L): HA 4.486 4.486 4.189 0.297 RESID 343 (L): CA 53.310 53.310 54.174 -0.864 RESID 343 (L): CB 43.415 43.415 42.486 0.929 RESID 343 (L): H 7.666 7.666 8.708 -1.042 RESID 344 (H): HA 4.356 4.356 4.271 0.085 RESID 344 (H): CA 57.617 57.617 58.132 -0.515 RESID 344 (H): CB 30.462 30.462 30.221 0.241 RESID 345 (D): N 115.261 115.261 114.745 0.516 RESID 345 (D): HA 4.794 4.794 4.568 0.226 RESID 345 (D): CB 43.637 43.637 43.028 0.609 RESID 345 (D): H 7.517 7.517 7.634 -0.117 RESID 346 (V): N 123.315 123.315 118.587 4.728 RESID 346 (V): HA 3.707 3.707 4.184 -0.477 RESID 346 (V): CA 61.050 61.050 59.725 1.325 RESID 346 (V): CB 32.389 32.389 30.314 2.075 RESID 346 (V): H 8.773 8.773 8.282 0.491 RESID 347 (P): HA 4.351 4.351 4.330 0.021 RESID 347 (P): CA 62.858 62.858 63.004 -0.146 RESID 347 (P): CB 31.746 31.746 32.388 -0.642 RESID 348 (K): N 121.135 121.135 120.199 0.936 RESID 348 (K): HA 4.191 4.191 4.238 -0.047 RESID 348 (K): CA 56.833 56.833 56.723 0.110 RESID 348 (K): CB 32.537 32.537 32.235 0.302 RESID 348 (K): H 8.581 8.581 8.352 0.229 RESID 349 (G): N 108.616 108.616 108.164 0.452 RESID 349 (G): CA 43.970 43.970 45.033 -1.063 RESID 349 (G): H 8.286 8.286 8.075 0.211 RESID 350 (D): N 120.253 120.253 121.221 -0.968 RESID 350 (D): HA 4.638 4.638 4.813 -0.175 RESID 350 (D): CB 41.863 41.863 38.894 2.969 RESID 350 (D): H 8.235 8.235 8.634 -0.399 RESID 351 (W): N 124.443 124.443 121.593 2.850 RESID 351 (W): HA 4.494 4.494 4.816 -0.322 RESID 351 (W): CA 59.903 59.903 56.865 3.038 RESID 351 (W): CB 31.221 31.221 31.548 -0.327 RESID 351 (W): H 9.548 9.548 7.432 2.116 RESID 352 (R): N 124.482 124.482 122.140 2.342 RESID 352 (R): HA 4.966 4.966 3.745 1.221 RESID 352 (R): CA 52.486 52.486 53.883 -1.397 RESID 352 (R): CB 33.767 33.767 33.159 0.608 RESID 352 (R): H 6.761 6.761 7.558 -0.797 RESID 353 (C): N 124.884 124.884 119.020 5.864 RESID 353 (C): HA 3.709 3.709 4.587 -0.878 RESID 353 (C): CA 56.662 56.662 55.908 0.754 RESID 353 (C): CB 29.954 29.954 26.501 3.453 RESID 353 (C): H 8.955 8.955 8.044 0.911 RESID 354 (P): HA 3.961 3.961 4.079 -0.118 RESID 354 (P): CA 65.401 65.401 65.365 0.036 RESID 355 (K): N 118.518 118.518 118.690 -0.172 RESID 355 (K): HA 4.053 4.053 3.988 0.065 RESID 355 (K): CA 59.467 59.467 59.052 0.415 RESID 355 (K): CB 32.404 32.404 32.199 0.205 RESID 355 (K): H 7.769 7.769 7.754 0.015 RESID 356 (C): N 124.003 124.003 116.916 7.087 RESID 356 (C): HA 3.823 3.823 4.061 -0.238 RESID 356 (C): CA 65.005 65.005 62.675 2.330 RESID 356 (C): CB 28.457 28.457 25.948 2.509 RESID 356 (C): H 8.367 8.367 7.429 0.938 RESID 357 (L): N 119.215 119.215 120.062 -0.847 RESID 357 (L): HA 3.935 3.935 4.056 -0.121 RESID 357 (L): CA 55.872 55.872 57.106 -1.234 RESID 357 (L): CB 41.937 41.937 41.508 0.429 RESID 357 (L): H 7.987 7.987 7.349 0.638 RESID 358 (A): N 120.997 120.997 120.805 0.192 RESID 358 (A): HA 4.190 4.190 4.052 0.138 RESID 358 (A): CA 52.818 52.818 54.170 -1.352 RESID 358 (A): CB 18.606 18.606 18.263 0.343 RESID 358 (A): H 7.336 7.336 7.857 -0.521 RESID 359 (Q): N 117.963 117.963 117.229 0.734 RESID 359 (Q): HA 4.238 4.238 4.044 0.194 RESID 359 (Q): CA 55.666 55.666 56.574 -0.908 RESID 359 (Q): CB 29.482 29.482 28.873 0.609 RESID 359 (Q): H 7.637 7.637 7.815 -0.178 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.534 -0.383 RESID 309 (L): -1.527 0.166 ----- -1.146 ----- 0.376 RESID 310 (Y): 3.015 0.150 ----- 0.917 -0.451 1.008 RESID 311 (V): 0.989 -0.282 ----- 0.871 1.580 -0.200 RESID 312 (C): 5.842 -0.191 ----- -0.707 5.902 -0.468 RESID 313 (L): 2.838 0.055 ----- -0.427 0.626 0.443 RESID 314 (L): 1.228 0.441 ----- -0.462 0.853 0.869 RESID 315 (C): 0.184 0.516 ----- -1.998 2.607 0.266 RESID 316 (G): 4.700 ----- ----- 0.711 ----- -0.222 RESID 317 (S): 0.238 0.372 ----- ----- 1.038 0.360 RESID 318 (G): 6.173 ----- ----- -1.046 ----- 0.444 RESID 319 (N): 4.009 -0.016 ----- ----- -0.196 -0.078 RESID 320 (D): -4.737 -0.351 ----- 1.691 0.974 0.806 RESID 321 (E): -7.036 -0.229 ----- 1.259 ----- 0.621 RESID 322 (D): -1.893 -0.252 ----- -0.865 -1.668 0.523 RESID 323 (R): 2.167 -0.244 ----- 0.610 -0.220 0.290 RESID 324 (L): -0.769 -0.457 ----- -1.094 -0.531 -1.111 RESID 325 (L): -1.860 -0.584 ----- 1.226 0.177 -0.969 RESID 326 (L): -5.312 -1.011 ----- 1.033 ----- -0.649 RESID 327 (C): -1.863 -0.035 ----- 2.720 2.383 0.463 RESID 328 (D): 1.545 ----- ----- ----- 0.658 0.694 RESID 329 (G): 7.300 ----- ----- -0.591 ----- 1.973 RESID 330 (C): 7.731 0.280 ----- ----- 4.714 0.163 RESID 331 (D): ----- 0.289 ----- ----- 0.135 ----- RESID 332 (D): -0.648 0.238 ----- ----- -0.251 -0.485 RESID 333 (S): -0.265 0.801 ----- -1.421 0.251 -0.254 RESID 334 (Y): -0.878 0.837 ----- -1.289 1.108 -0.251 RESID 335 (H): 2.917 0.073 ----- 3.906 -0.807 0.160 RESID 336 (T): -5.913 -0.289 ----- -1.407 -2.861 0.794 RESID 337 (F): -1.745 -0.110 ----- ----- 0.028 -0.911 RESID 338 (C): 4.525 -0.190 ----- 2.055 4.687 0.159 RESID 339 (L): -1.805 -0.427 ----- -0.467 1.405 -1.249 RESID 340 (I): 4.314 -0.466 ----- -0.376 1.145 0.134 RESID 341 (P): ----- 0.527 ----- -0.768 2.130 ----- RESID 342 (P): ----- 0.097 ----- -0.810 -0.134 ----- RESID 343 (L): -3.641 0.297 ----- -0.864 0.929 -1.042 RESID 344 (H): ----- 0.085 ----- -0.515 0.241 ----- RESID 345 (D): 0.516 0.226 ----- ----- 0.609 -0.117 RESID 346 (V): 4.728 -0.477 ----- 1.325 2.075 0.491 RESID 347 (P): ----- 0.021 ----- -0.146 -0.642 ----- RESID 348 (K): 0.936 -0.047 ----- 0.110 0.302 0.229 RESID 349 (G): 0.452 ----- ----- -1.063 ----- 0.211 RESID 350 (D): -0.968 -0.175 ----- ----- 2.969 -0.399 RESID 351 (W): 2.850 -0.322 ----- 3.038 -0.327 2.116 RESID 352 (R): 2.342 1.221 ----- -1.397 0.608 -0.797 RESID 353 (C): 5.864 -0.878 ----- 0.754 3.453 0.911 RESID 354 (P): ----- -0.118 ----- 0.036 ----- ----- RESID 355 (K): -0.172 0.065 ----- 0.415 0.205 0.015 RESID 356 (C): 7.087 -0.238 ----- 2.330 2.509 0.938 RESID 357 (L): -0.847 -0.121 ----- -1.234 0.429 0.638 RESID 358 (A): 0.192 0.138 ----- -1.352 0.343 -0.521 RESID 359 (Q): 0.734 0.194 ----- -0.908 0.609 -0.178 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 46 Average Difference: -0.915 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 47 Average Difference: 0.007 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 42 Average Difference: -0.063 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 45 Average Difference: -0.928 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 47 Average Difference: -0.108 +/- 0.725 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.220 -0.794 RESID 307 (V): HA 3.931 3.931 3.868 0.063 RESID 307 (V): CB 32.181 32.181 32.079 0.102 RESID 307 (V): H 7.927 7.927 8.698 -0.771 RESID 308 (D): CB 41.130 41.130 39.507 1.623 RESID 308 (D): H 7.897 7.897 8.332 -0.436 RESID 309 (L): N 117.182 117.182 118.633 -1.451 RESID 309 (L): HA 4.113 4.113 3.944 0.169 RESID 309 (L): CA 55.279 55.279 56.254 -0.975 RESID 309 (L): H 7.493 7.493 6.994 0.499 RESID 310 (Y): N 118.773 118.773 116.594 2.179 RESID 310 (Y): HA 4.538 4.538 4.400 0.138 RESID 310 (Y): CA 57.874 57.874 57.762 0.112 RESID 310 (Y): CB 37.551 37.551 37.689 -0.138 RESID 310 (Y): H 7.458 7.458 6.401 1.057 RESID 311 (V): N 118.252 118.252 117.034 1.218 RESID 311 (V): HA 3.976 3.976 4.236 -0.260 RESID 311 (V): CA 59.373 59.373 59.818 -0.445 RESID 311 (V): CB 35.587 35.587 34.971 0.616 RESID 311 (V): H 7.785 7.785 7.966 -0.181 RESID 312 (C): N 125.429 125.429 120.291 5.138 RESID 312 (C): HA 3.839 3.839 4.030 -0.191 RESID 312 (C): CA 58.415 58.415 58.928 -0.513 RESID 312 (C): CB 31.585 31.585 25.817 5.768 RESID 312 (C): H 7.531 7.531 8.214 -0.683 RESID 313 (L): N 130.689 130.689 128.005 2.684 RESID 313 (L): HA 3.891 3.891 3.817 0.074 RESID 313 (L): CA 57.173 57.173 57.702 -0.529 RESID 313 (L): CB 42.470 42.470 41.967 0.503 RESID 313 (L): H 8.453 8.453 8.077 0.376 RESID 314 (L): N 118.705 118.705 117.396 1.309 RESID 314 (L): HA 4.504 4.504 4.036 0.468 RESID 314 (L): CA 56.415 56.415 56.840 -0.425 RESID 314 (L): CB 42.668 42.668 41.779 0.888 RESID 314 (L): H 8.521 8.521 7.579 0.942 RESID 315 (C): N 117.143 117.143 116.796 0.347 RESID 315 (C): HA 5.045 5.045 4.511 0.534 RESID 315 (C): CA 58.541 58.541 60.669 -2.128 RESID 315 (C): CB 31.635 31.635 29.062 2.573 RESID 315 (C): H 8.143 8.143 7.867 0.276 RESID 316 (G): N 112.839 112.839 107.792 5.047 RESID 316 (G): CA 46.276 46.276 45.608 0.668 RESID 316 (G): H 7.936 7.936 8.460 -0.524 RESID 317 (S): N 115.704 115.704 115.466 0.238 RESID 317 (S): HA 4.839 4.839 4.486 0.353 RESID 317 (S): CB 64.609 64.609 63.425 1.184 RESID 317 (S): H 8.546 8.546 8.089 0.457 RESID 318 (G): N 115.910 115.910 109.260 6.650 RESID 318 (G): CA 44.994 44.994 45.953 -0.959 RESID 318 (G): H 9.167 9.167 8.675 0.492 RESID 319 (N): N 117.682 117.682 113.066 4.616 RESID 319 (N): HA 4.599 4.599 4.603 -0.004 RESID 319 (N): CB 38.457 38.457 38.739 -0.282 RESID 319 (N): H 8.113 8.113 8.198 -0.085 RESID 320 (D): N 117.820 117.820 123.134 -5.314 RESID 320 (D): HA 4.320 4.320 4.724 -0.404 RESID 320 (D): CA 56.114 56.114 54.361 1.754 RESID 320 (D): CB 40.355 40.355 39.228 1.127 RESID 320 (D): H 9.087 9.087 8.262 0.825 RESID 321 (E): N 115.267 115.267 122.323 -7.056 RESID 321 (E): HA 3.720 3.720 3.924 -0.204 RESID 321 (E): CA 60.460 60.460 59.283 1.177 RESID 321 (E): H 8.859 8.859 8.276 0.583 RESID 322 (D): N 115.313 115.313 117.582 -2.269 RESID 322 (D): HA 4.298 4.298 4.483 -0.185 RESID 322 (D): CA 54.579 54.579 55.872 -1.293 RESID 322 (D): CB 39.136 39.136 40.684 -1.548 RESID 322 (D): H 9.182 9.182 8.682 0.500 RESID 323 (R): N 118.426 118.426 116.070 2.356 RESID 323 (R): HA 4.314 4.314 4.525 -0.211 RESID 323 (R): CA 54.783 54.783 54.320 0.463 RESID 323 (R): CB 31.199 31.199 31.466 -0.267 RESID 323 (R): H 7.902 7.902 7.616 0.286 RESID 324 (L): N 124.096 124.096 124.273 -0.177 RESID 324 (L): HA 4.096 4.096 4.596 -0.500 RESID 324 (L): CA 53.950 53.950 54.666 -0.716 RESID 324 (L): CB 41.658 41.658 42.430 -0.772 RESID 324 (L): H 7.132 7.132 8.373 -1.241 RESID 325 (L): N 125.564 125.564 126.821 -1.257 RESID 325 (L): HA 4.129 4.129 4.681 -0.552 RESID 325 (L): CA 54.405 54.405 53.124 1.281 RESID 325 (L): CB 43.036 43.036 42.655 0.381 RESID 325 (L): H 8.134 8.134 9.086 -0.952 RESID 326 (L): N 118.623 118.623 123.964 -5.341 RESID 326 (L): HA 4.130 4.130 5.123 -0.993 RESID 326 (L): CA 54.580 54.580 53.774 0.806 RESID 326 (L): H 7.684 7.684 8.325 -0.641 RESID 327 (C): N 125.449 125.449 127.952 -2.503 RESID 327 (C): HA 4.595 4.595 4.479 0.116 RESID 327 (C): CA 60.667 60.667 58.558 2.109 RESID 327 (C): CB 30.903 30.903 28.090 2.813 RESID 327 (C): H 8.913 8.913 8.605 0.308 RESID 328 (D): N 129.303 129.303 128.123 1.180 RESID 328 (D): CB 41.512 41.512 40.885 0.627 RESID 328 (D): H 9.432 9.432 8.786 0.646 RESID 329 (G): N 114.897 114.897 107.095 7.802 RESID 329 (G): CA 46.054 46.054 46.688 -0.634 RESID 329 (G): H 10.289 10.289 8.147 2.142 RESID 330 (C): N 121.696 121.696 113.914 7.782 RESID 330 (C): HA 4.850 4.850 4.569 0.281 RESID 330 (C): CB 33.094 33.094 28.358 4.736 RESID 330 (C): H 8.128 8.128 7.954 0.174 RESID 331 (D): HA 4.818 4.818 4.535 0.283 RESID 331 (D): CB 41.377 41.377 41.266 0.111 RESID 332 (D): N 121.279 121.279 120.955 0.324 RESID 332 (D): HA 4.793 4.793 4.589 0.204 RESID 332 (D): CB 42.346 42.346 42.699 -0.353 RESID 332 (D): H 8.271 8.271 8.671 -0.400 RESID 333 (S): N 112.885 112.885 112.452 0.433 RESID 333 (S): HA 5.880 5.880 5.070 0.810 RESID 333 (S): CA 56.390 56.390 57.646 -1.256 RESID 333 (S): CB 66.089 66.089 65.629 0.460 RESID 333 (S): H 7.819 7.819 8.132 -0.313 RESID 334 (Y): N 119.816 119.816 120.632 -0.816 RESID 334 (Y): HA 5.372 5.372 4.535 0.837 RESID 334 (Y): CA 56.183 56.183 57.627 -1.444 RESID 334 (Y): CB 44.513 44.513 43.569 0.945 RESID 334 (Y): H 8.592 8.592 8.723 -0.131 RESID 335 (H): N 122.340 122.340 119.616 2.724 RESID 335 (H): HA 5.193 5.193 5.116 0.077 RESID 335 (H): CA 58.016 58.016 54.115 3.901 RESID 335 (H): CB 30.573 30.573 31.471 -0.898 RESID 335 (H): H 8.975 8.975 8.813 0.162 RESID 336 (T): N 112.321 112.321 118.110 -5.789 RESID 336 (T): HA 3.569 3.569 3.834 -0.265 RESID 336 (T): CA 64.792 64.792 66.135 -1.343 RESID 336 (T): CB 65.853 65.853 68.721 -2.868 RESID 336 (T): H 8.721 8.721 7.913 0.808 RESID 337 (F): N 110.965 110.965 112.327 -1.362 RESID 337 (F): HA 4.623 4.623 4.754 -0.131 RESID 337 (F): CB 37.698 37.698 37.698 -0.000 RESID 337 (F): H 6.503 6.503 7.392 -0.889 RESID 338 (C): N 123.523 123.523 118.979 4.544 RESID 338 (C): HA 4.368 4.368 4.554 -0.186 RESID 338 (C): CA 61.854 61.854 59.789 2.065 RESID 338 (C): CB 31.130 31.130 26.487 4.643 RESID 338 (C): H 7.299 7.299 7.162 0.137 RESID 339 (L): N 119.082 119.082 120.582 -1.500 RESID 339 (L): HA 3.946 3.946 4.387 -0.441 RESID 339 (L): CA 55.368 55.368 56.048 -0.680 RESID 339 (L): CB 44.141 44.141 42.749 1.392 RESID 339 (L): H 6.423 6.423 7.587 -1.164 RESID 340 (I): N 117.875 117.875 116.537 1.338 RESID 340 (I): HA 4.221 4.221 4.525 -0.304 RESID 340 (I): CA 57.694 57.694 57.954 -0.260 RESID 340 (I): CB 40.082 40.082 40.506 -0.424 RESID 340 (I): H 8.037 8.037 7.995 0.042 RESID 341 (P): HA 5.003 5.003 4.440 0.563 RESID 341 (P): CA 62.027 62.027 62.611 -0.584 RESID 341 (P): CB 33.032 33.032 30.922 2.110 RESID 342 (P): HA 4.386 4.386 4.286 0.100 RESID 342 (P): CA 62.874 62.874 63.717 -0.843 RESID 342 (P): CB 32.103 32.103 32.228 -0.125 RESID 343 (L): N 119.708 119.708 123.395 -3.687 RESID 343 (L): HA 4.486 4.486 4.243 0.243 RESID 343 (L): CA 53.310 53.310 54.226 -0.916 RESID 343 (L): CB 43.415 43.415 42.382 1.033 RESID 343 (L): H 7.666 7.666 8.770 -1.104 RESID 344 (H): HA 4.356 4.356 4.267 0.089 RESID 344 (H): CA 57.617 57.617 58.225 -0.608 RESID 344 (H): CB 30.462 30.462 30.199 0.263 RESID 345 (D): N 115.261 115.261 114.584 0.677 RESID 345 (D): HA 4.794 4.794 4.551 0.243 RESID 345 (D): CB 43.637 43.637 42.644 0.993 RESID 345 (D): H 7.517 7.517 7.604 -0.087 RESID 346 (V): N 123.315 123.315 121.591 1.724 RESID 346 (V): HA 3.707 3.707 4.151 -0.444 RESID 346 (V): CA 61.050 61.050 60.591 0.459 RESID 346 (V): CB 32.389 32.389 32.530 -0.141 RESID 346 (V): H 8.773 8.773 8.311 0.462 RESID 347 (P): HA 4.351 4.351 4.309 0.042 RESID 347 (P): CA 62.858 62.858 63.169 -0.310 RESID 347 (P): CB 31.746 31.746 32.456 -0.710 RESID 348 (K): N 121.135 121.135 120.340 0.795 RESID 348 (K): HA 4.191 4.191 4.241 -0.050 RESID 348 (K): CA 56.833 56.833 56.707 0.126 RESID 348 (K): CB 32.537 32.537 32.175 0.362 RESID 348 (K): H 8.581 8.581 8.357 0.224 RESID 349 (G): N 108.616 108.616 108.078 0.538 RESID 349 (G): CA 43.970 43.970 44.984 -1.014 RESID 349 (G): H 8.286 8.286 8.038 0.248 RESID 350 (D): N 120.253 120.253 120.242 0.011 RESID 350 (D): HA 4.638 4.638 4.843 -0.205 RESID 350 (D): CB 41.863 41.863 39.280 2.583 RESID 350 (D): H 8.235 8.235 8.520 -0.284 RESID 351 (W): N 124.443 124.443 121.861 2.582 RESID 351 (W): HA 4.494 4.494 4.835 -0.341 RESID 351 (W): CA 59.903 59.903 56.818 3.085 RESID 351 (W): CB 31.221 31.221 31.600 -0.379 RESID 351 (W): H 9.548 9.548 7.397 2.151 RESID 352 (R): N 124.482 124.482 122.332 2.150 RESID 352 (R): HA 4.966 4.966 3.738 1.228 RESID 352 (R): CA 52.486 52.486 53.460 -0.974 RESID 352 (R): CB 33.767 33.767 33.018 0.749 RESID 352 (R): H 6.761 6.761 7.457 -0.696 RESID 353 (C): N 124.884 124.884 119.120 5.764 RESID 353 (C): HA 3.709 3.709 4.793 -1.084 RESID 353 (C): CA 56.662 56.662 55.290 1.372 RESID 353 (C): CB 29.954 29.954 27.293 2.661 RESID 353 (C): H 8.955 8.955 7.873 1.082 RESID 354 (P): HA 3.961 3.961 4.049 -0.088 RESID 354 (P): CA 65.401 65.401 65.272 0.130 RESID 355 (K): N 118.518 118.518 118.674 -0.156 RESID 355 (K): HA 4.053 4.053 3.984 0.069 RESID 355 (K): CA 59.467 59.467 59.309 0.158 RESID 355 (K): CB 32.404 32.404 32.401 0.003 RESID 355 (K): H 7.769 7.769 7.742 0.027 RESID 356 (C): N 124.003 124.003 115.216 8.787 RESID 356 (C): HA 3.823 3.823 4.331 -0.508 RESID 356 (C): CA 65.005 65.005 60.149 4.856 RESID 356 (C): CB 28.457 28.457 26.152 2.305 RESID 356 (C): H 8.367 8.367 7.484 0.883 RESID 357 (L): N 119.215 119.215 122.163 -2.948 RESID 357 (L): HA 3.935 3.935 3.976 -0.041 RESID 357 (L): CA 55.872 55.872 57.192 -1.320 RESID 357 (L): CB 41.937 41.937 41.337 0.599 RESID 357 (L): H 7.987 7.987 7.294 0.693 RESID 358 (A): N 120.997 120.997 120.998 -0.001 RESID 358 (A): HA 4.190 4.190 4.023 0.167 RESID 358 (A): CA 52.818 52.818 54.558 -1.740 RESID 358 (A): CB 18.606 18.606 17.998 0.608 RESID 358 (A): H 7.336 7.336 8.176 -0.840 RESID 359 (Q): N 117.963 117.963 117.651 0.312 RESID 359 (Q): HA 4.238 4.238 4.028 0.210 RESID 359 (Q): CA 55.666 55.666 57.585 -1.919 RESID 359 (Q): CB 29.482 29.482 29.002 0.480 RESID 359 (Q): H 7.637 7.637 8.028 -0.391 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.623 -0.436 RESID 309 (L): -1.451 0.169 ----- -0.975 ----- 0.499 RESID 310 (Y): 2.179 0.138 ----- 0.112 -0.138 1.057 RESID 311 (V): 1.218 -0.260 ----- -0.445 0.616 -0.181 RESID 312 (C): 5.138 -0.191 ----- -0.513 5.768 -0.683 RESID 313 (L): 2.684 0.074 ----- -0.529 0.503 0.376 RESID 314 (L): 1.309 0.468 ----- -0.425 0.888 0.942 RESID 315 (C): 0.347 0.534 ----- -2.128 2.573 0.276 RESID 316 (G): 5.047 ----- ----- 0.668 ----- -0.524 RESID 317 (S): 0.238 0.353 ----- ----- 1.184 0.457 RESID 318 (G): 6.650 ----- ----- -0.959 ----- 0.492 RESID 319 (N): 4.616 -0.004 ----- ----- -0.282 -0.085 RESID 320 (D): -5.314 -0.404 ----- 1.754 1.127 0.825 RESID 321 (E): -7.056 -0.204 ----- 1.177 ----- 0.583 RESID 322 (D): -2.269 -0.185 ----- -1.293 -1.548 0.500 RESID 323 (R): 2.356 -0.211 ----- 0.463 -0.267 0.286 RESID 324 (L): -0.177 -0.500 ----- -0.716 -0.772 -1.241 RESID 325 (L): -1.257 -0.552 ----- 1.281 0.381 -0.952 RESID 326 (L): -5.341 -0.993 ----- 0.806 ----- -0.641 RESID 327 (C): -2.503 0.116 ----- 2.109 2.813 0.308 RESID 328 (D): 1.180 ----- ----- ----- 0.627 0.646 RESID 329 (G): 7.802 ----- ----- -0.634 ----- 2.142 RESID 330 (C): 7.782 0.281 ----- ----- 4.736 0.174 RESID 331 (D): ----- 0.283 ----- ----- 0.111 ----- RESID 332 (D): 0.324 0.204 ----- ----- -0.353 -0.400 RESID 333 (S): 0.433 0.810 ----- -1.256 0.460 -0.313 RESID 334 (Y): -0.816 0.837 ----- -1.444 0.945 -0.131 RESID 335 (H): 2.724 0.077 ----- 3.901 -0.898 0.162 RESID 336 (T): -5.789 -0.265 ----- -1.343 -2.868 0.808 RESID 337 (F): -1.362 -0.131 ----- ----- -0.000 -0.889 RESID 338 (C): 4.544 -0.186 ----- 2.065 4.643 0.137 RESID 339 (L): -1.500 -0.441 ----- -0.680 1.392 -1.164 RESID 340 (I): 1.338 -0.304 ----- -0.260 -0.424 0.042 RESID 341 (P): ----- 0.563 ----- -0.584 2.110 ----- RESID 342 (P): ----- 0.100 ----- -0.843 -0.125 ----- RESID 343 (L): -3.687 0.243 ----- -0.916 1.033 -1.104 RESID 344 (H): ----- 0.089 ----- -0.608 0.263 ----- RESID 345 (D): 0.677 0.243 ----- ----- 0.993 -0.087 RESID 346 (V): 1.724 -0.444 ----- 0.459 -0.141 0.462 RESID 347 (P): ----- 0.042 ----- -0.310 -0.710 ----- RESID 348 (K): 0.795 -0.050 ----- 0.126 0.362 0.224 RESID 349 (G): 0.538 ----- ----- -1.014 ----- 0.248 RESID 350 (D): 0.011 -0.205 ----- ----- 2.583 -0.284 RESID 351 (W): 2.582 -0.341 ----- 3.085 -0.379 2.151 RESID 352 (R): 2.150 1.228 ----- -0.974 0.749 -0.696 RESID 353 (C): 5.764 -1.084 ----- 1.372 2.661 1.082 RESID 354 (P): ----- -0.088 ----- 0.130 ----- ----- RESID 355 (K): -0.156 0.069 ----- 0.158 0.003 0.027 RESID 356 (C): 8.787 -0.508 ----- 4.856 2.305 0.883 RESID 357 (L): -2.948 -0.041 ----- -1.320 0.599 0.693 RESID 358 (A): -0.001 0.167 ----- -1.740 0.608 -0.840 RESID 359 (Q): 0.312 0.210 ----- -1.919 0.480 -0.391 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 46 Average Difference: -0.844 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 47 Average Difference: 0.005 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 42 Average Difference: -0.016 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 45 Average Difference: -0.807 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 47 Average Difference: -0.099 +/- 0.759 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 120.083 -1.657 RESID 307 (V): HA 3.931 3.931 3.995 -0.064 RESID 307 (V): CB 32.181 32.181 31.528 0.653 RESID 307 (V): H 7.927 7.927 8.721 -0.794 RESID 308 (D): CB 41.130 41.130 39.494 1.636 RESID 308 (D): H 7.897 7.897 8.238 -0.341 RESID 309 (L): N 117.182 117.182 118.718 -1.536 RESID 309 (L): HA 4.113 4.113 3.937 0.176 RESID 309 (L): CA 55.279 55.279 56.382 -1.103 RESID 309 (L): H 7.493 7.493 6.996 0.497 RESID 310 (Y): N 118.773 118.773 116.320 2.453 RESID 310 (Y): HA 4.538 4.538 4.407 0.131 RESID 310 (Y): CA 57.874 57.874 57.401 0.473 RESID 310 (Y): CB 37.551 37.551 37.666 -0.115 RESID 310 (Y): H 7.458 7.458 6.348 1.110 RESID 311 (V): N 118.252 118.252 116.736 1.516 RESID 311 (V): HA 3.976 3.976 4.253 -0.278 RESID 311 (V): CA 59.373 59.373 59.797 -0.424 RESID 311 (V): CB 35.587 35.587 35.047 0.540 RESID 311 (V): H 7.785 7.785 7.990 -0.205 RESID 312 (C): N 125.429 125.429 120.215 5.214 RESID 312 (C): HA 3.839 3.839 3.999 -0.160 RESID 312 (C): CA 58.415 58.415 58.917 -0.502 RESID 312 (C): CB 31.585 31.585 25.864 5.721 RESID 312 (C): H 7.531 7.531 8.201 -0.670 RESID 313 (L): N 130.689 130.689 127.992 2.697 RESID 313 (L): HA 3.891 3.891 3.812 0.079 RESID 313 (L): CA 57.173 57.173 57.692 -0.519 RESID 313 (L): CB 42.470 42.470 41.808 0.662 RESID 313 (L): H 8.453 8.453 8.056 0.397 RESID 314 (L): N 118.705 118.705 117.471 1.234 RESID 314 (L): HA 4.504 4.504 4.062 0.442 RESID 314 (L): CA 56.415 56.415 56.884 -0.469 RESID 314 (L): CB 42.668 42.668 41.804 0.864 RESID 314 (L): H 8.521 8.521 7.647 0.874 RESID 315 (C): N 117.143 117.143 116.825 0.318 RESID 315 (C): HA 5.045 5.045 4.514 0.531 RESID 315 (C): CA 58.541 58.541 60.625 -2.084 RESID 315 (C): CB 31.635 31.635 29.055 2.580 RESID 315 (C): H 8.143 8.143 7.863 0.280 RESID 316 (G): N 112.839 112.839 107.991 4.848 RESID 316 (G): CA 46.276 46.276 45.534 0.742 RESID 316 (G): H 7.936 7.936 8.388 -0.452 RESID 317 (S): N 115.704 115.704 115.376 0.328 RESID 317 (S): HA 4.839 4.839 4.451 0.388 RESID 317 (S): CB 64.609 64.609 63.699 0.910 RESID 317 (S): H 8.546 8.546 8.230 0.316 RESID 318 (G): N 115.910 115.910 109.613 6.297 RESID 318 (G): CA 44.994 44.994 45.994 -1.000 RESID 318 (G): H 9.167 9.167 8.717 0.450 RESID 319 (N): N 117.682 117.682 113.742 3.940 RESID 319 (N): HA 4.599 4.599 4.622 -0.023 RESID 319 (N): CB 38.457 38.457 38.591 -0.134 RESID 319 (N): H 8.113 8.113 8.171 -0.058 RESID 320 (D): N 117.820 117.820 122.489 -4.669 RESID 320 (D): HA 4.320 4.320 4.662 -0.342 RESID 320 (D): CA 56.114 56.114 54.408 1.706 RESID 320 (D): CB 40.355 40.355 39.222 1.133 RESID 320 (D): H 9.087 9.087 8.326 0.761 RESID 321 (E): N 115.267 115.267 122.112 -6.845 RESID 321 (E): HA 3.720 3.720 3.923 -0.203 RESID 321 (E): CA 60.460 60.460 59.248 1.212 RESID 321 (E): H 8.859 8.859 8.304 0.555 RESID 322 (D): N 115.313 115.313 117.588 -2.275 RESID 322 (D): HA 4.298 4.298 4.482 -0.184 RESID 322 (D): CA 54.579 54.579 55.879 -1.300 RESID 322 (D): CB 39.136 39.136 40.720 -1.584 RESID 322 (D): H 9.182 9.182 8.677 0.505 RESID 323 (R): N 118.426 118.426 116.093 2.333 RESID 323 (R): HA 4.314 4.314 4.514 -0.200 RESID 323 (R): CA 54.783 54.783 54.427 0.356 RESID 323 (R): CB 31.199 31.199 31.422 -0.223 RESID 323 (R): H 7.902 7.902 7.584 0.318 RESID 324 (L): N 124.096 124.096 123.930 0.166 RESID 324 (L): HA 4.096 4.096 4.623 -0.527 RESID 324 (L): CA 53.950 53.950 54.676 -0.726 RESID 324 (L): CB 41.658 41.658 42.480 -0.822 RESID 324 (L): H 7.132 7.132 8.329 -1.197 RESID 325 (L): N 125.564 125.564 126.731 -1.167 RESID 325 (L): HA 4.129 4.129 4.700 -0.571 RESID 325 (L): CA 54.405 54.405 53.089 1.316 RESID 325 (L): CB 43.036 43.036 42.803 0.233 RESID 325 (L): H 8.134 8.134 9.089 -0.955 RESID 326 (L): N 118.623 118.623 124.182 -5.559 RESID 326 (L): HA 4.130 4.130 5.139 -1.009 RESID 326 (L): CA 54.580 54.580 53.747 0.833 RESID 326 (L): H 7.684 7.684 8.341 -0.657 RESID 327 (C): N 125.449 125.449 127.343 -1.894 RESID 327 (C): HA 4.595 4.595 4.608 -0.013 RESID 327 (C): CA 60.667 60.667 57.867 2.800 RESID 327 (C): CB 30.903 30.903 28.465 2.438 RESID 327 (C): H 8.913 8.913 8.522 0.391 RESID 328 (D): N 129.303 129.303 128.329 0.974 RESID 328 (D): CB 41.512 41.512 40.887 0.625 RESID 328 (D): H 9.432 9.432 8.803 0.629 RESID 329 (G): N 114.897 114.897 107.685 7.212 RESID 329 (G): CA 46.054 46.054 46.678 -0.625 RESID 329 (G): H 10.289 10.289 8.352 1.937 RESID 330 (C): N 121.696 121.696 113.735 7.961 RESID 330 (C): HA 4.850 4.850 4.584 0.266 RESID 330 (C): CB 33.094 33.094 28.404 4.691 RESID 330 (C): H 8.128 8.128 7.971 0.157 RESID 331 (D): HA 4.818 4.818 4.533 0.285 RESID 331 (D): CB 41.377 41.377 41.287 0.090 RESID 332 (D): N 121.279 121.279 120.975 0.304 RESID 332 (D): HA 4.793 4.793 4.641 0.152 RESID 332 (D): CB 42.346 42.346 42.437 -0.091 RESID 332 (D): H 8.271 8.271 8.765 -0.494 RESID 333 (S): N 112.885 112.885 112.816 0.069 RESID 333 (S): HA 5.880 5.880 4.922 0.958 RESID 333 (S): CA 56.390 56.390 57.800 -1.410 RESID 333 (S): CB 66.089 66.089 65.605 0.484 RESID 333 (S): H 7.819 7.819 8.037 -0.218 RESID 334 (Y): N 119.816 119.816 120.504 -0.688 RESID 334 (Y): HA 5.372 5.372 4.536 0.836 RESID 334 (Y): CA 56.183 56.183 57.513 -1.330 RESID 334 (Y): CB 44.513 44.513 43.451 1.062 RESID 334 (Y): H 8.592 8.592 8.698 -0.106 RESID 335 (H): N 122.340 122.340 119.159 3.181 RESID 335 (H): HA 5.193 5.193 5.089 0.104 RESID 335 (H): CA 58.016 58.016 54.500 3.516 RESID 335 (H): CB 30.573 30.573 31.314 -0.740 RESID 335 (H): H 8.975 8.975 8.771 0.204 RESID 336 (T): N 112.321 112.321 118.265 -5.944 RESID 336 (T): HA 3.569 3.569 3.840 -0.271 RESID 336 (T): CA 64.792 64.792 65.492 -0.700 RESID 336 (T): CB 65.853 65.853 68.809 -2.957 RESID 336 (T): H 8.721 8.721 7.986 0.735 RESID 337 (F): N 110.965 110.965 113.331 -2.366 RESID 337 (F): HA 4.623 4.623 4.745 -0.122 RESID 337 (F): CB 37.698 37.698 37.607 0.091 RESID 337 (F): H 6.503 6.503 7.432 -0.929 RESID 338 (C): N 123.523 123.523 119.033 4.490 RESID 338 (C): HA 4.368 4.368 4.550 -0.182 RESID 338 (C): CA 61.854 61.854 59.845 2.009 RESID 338 (C): CB 31.130 31.130 26.360 4.770 RESID 338 (C): H 7.299 7.299 7.110 0.189 RESID 339 (L): N 119.082 119.082 120.131 -1.049 RESID 339 (L): HA 3.946 3.946 4.484 -0.538 RESID 339 (L): CA 55.368 55.368 55.831 -0.463 RESID 339 (L): CB 44.141 44.141 43.032 1.109 RESID 339 (L): H 6.423 6.423 7.497 -1.074 RESID 340 (I): N 117.875 117.875 116.549 1.326 RESID 340 (I): HA 4.221 4.221 4.528 -0.307 RESID 340 (I): CA 57.694 57.694 57.943 -0.249 RESID 340 (I): CB 40.082 40.082 40.612 -0.530 RESID 340 (I): H 8.037 8.037 7.984 0.053 RESID 341 (P): HA 5.003 5.003 4.440 0.563 RESID 341 (P): CA 62.027 62.027 62.601 -0.574 RESID 341 (P): CB 33.032 33.032 30.920 2.112 RESID 342 (P): HA 4.386 4.386 4.268 0.118 RESID 342 (P): CA 62.874 62.874 63.567 -0.693 RESID 342 (P): CB 32.103 32.103 32.190 -0.087 RESID 343 (L): N 119.708 119.708 123.891 -4.183 RESID 343 (L): HA 4.486 4.486 4.318 0.168 RESID 343 (L): CA 53.310 53.310 54.180 -0.870 RESID 343 (L): CB 43.415 43.415 42.524 0.891 RESID 343 (L): H 7.666 7.666 8.795 -1.129 RESID 344 (H): HA 4.356 4.356 4.332 0.024 RESID 344 (H): CA 57.617 57.617 57.825 -0.208 RESID 344 (H): CB 30.462 30.462 30.200 0.262 RESID 345 (D): N 115.261 115.261 115.837 -0.576 RESID 345 (D): HA 4.794 4.794 4.428 0.366 RESID 345 (D): CB 43.637 43.637 42.944 0.693 RESID 345 (D): H 7.517 7.517 6.682 0.835 RESID 346 (V): N 123.315 123.315 118.435 4.880 RESID 346 (V): HA 3.707 3.707 4.137 -0.430 RESID 346 (V): CA 61.050 61.050 59.703 1.347 RESID 346 (V): CB 32.389 32.389 30.277 2.112 RESID 346 (V): H 8.773 8.773 8.266 0.507 RESID 347 (P): HA 4.351 4.351 4.365 -0.014 RESID 347 (P): CA 62.858 62.858 63.133 -0.275 RESID 347 (P): CB 31.746 31.746 32.282 -0.536 RESID 348 (K): N 121.135 121.135 120.390 0.745 RESID 348 (K): HA 4.191 4.191 4.230 -0.039 RESID 348 (K): CA 56.833 56.833 56.855 -0.022 RESID 348 (K): CB 32.537 32.537 32.001 0.536 RESID 348 (K): H 8.581 8.581 8.547 0.034 RESID 349 (G): N 108.616 108.616 108.356 0.260 RESID 349 (G): CA 43.970 43.970 45.085 -1.115 RESID 349 (G): H 8.286 8.286 8.092 0.194 RESID 350 (D): N 120.253 120.253 118.728 1.525 RESID 350 (D): HA 4.638 4.638 4.777 -0.139 RESID 350 (D): CB 41.863 41.863 39.743 2.120 RESID 350 (D): H 8.235 8.235 8.423 -0.188 RESID 351 (W): N 124.443 124.443 121.393 3.050 RESID 351 (W): HA 4.494 4.494 4.884 -0.390 RESID 351 (W): CA 59.903 59.903 57.303 2.599 RESID 351 (W): CB 31.221 31.221 31.898 -0.677 RESID 351 (W): H 9.548 9.548 7.305 2.243 RESID 352 (R): N 124.482 124.482 122.237 2.245 RESID 352 (R): HA 4.966 4.966 3.781 1.185 RESID 352 (R): CA 52.486 52.486 53.829 -1.343 RESID 352 (R): CB 33.767 33.767 33.457 0.310 RESID 352 (R): H 6.761 6.761 7.401 -0.640 RESID 353 (C): N 124.884 124.884 118.257 6.627 RESID 353 (C): HA 3.709 3.709 4.715 -1.006 RESID 353 (C): CA 56.662 56.662 55.316 1.346 RESID 353 (C): CB 29.954 29.954 26.791 3.163 RESID 353 (C): H 8.955 8.955 8.091 0.864 RESID 354 (P): HA 3.961 3.961 4.075 -0.114 RESID 354 (P): CA 65.401 65.401 65.418 -0.017 RESID 355 (K): N 118.518 118.518 118.668 -0.150 RESID 355 (K): HA 4.053 4.053 3.990 0.063 RESID 355 (K): CA 59.467 59.467 59.081 0.386 RESID 355 (K): CB 32.404 32.404 32.222 0.182 RESID 355 (K): H 7.769 7.769 7.747 0.022 RESID 356 (C): N 124.003 124.003 117.187 6.816 RESID 356 (C): HA 3.823 3.823 4.053 -0.230 RESID 356 (C): CA 65.005 65.005 62.790 2.215 RESID 356 (C): CB 28.457 28.457 25.943 2.514 RESID 356 (C): H 8.367 8.367 7.401 0.966 RESID 357 (L): N 119.215 119.215 120.220 -1.005 RESID 357 (L): HA 3.935 3.935 4.028 -0.093 RESID 357 (L): CA 55.872 55.872 57.180 -1.308 RESID 357 (L): CB 41.937 41.937 41.481 0.456 RESID 357 (L): H 7.987 7.987 7.314 0.673 RESID 358 (A): N 120.997 120.997 120.590 0.407 RESID 358 (A): HA 4.190 4.190 4.046 0.144 RESID 358 (A): CA 52.818 52.818 54.222 -1.404 RESID 358 (A): CB 18.606 18.606 18.320 0.286 RESID 358 (A): H 7.336 7.336 7.871 -0.535 RESID 359 (Q): N 117.963 117.963 117.805 0.158 RESID 359 (Q): HA 4.238 4.238 4.030 0.208 RESID 359 (Q): CA 55.666 55.666 57.487 -1.821 RESID 359 (Q): CB 29.482 29.482 28.939 0.543 RESID 359 (Q): H 7.637 7.637 7.994 -0.357 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.636 -0.341 RESID 309 (L): -1.536 0.176 ----- -1.103 ----- 0.497 RESID 310 (Y): 2.453 0.131 ----- 0.473 -0.115 1.110 RESID 311 (V): 1.516 -0.278 ----- -0.424 0.540 -0.205 RESID 312 (C): 5.214 -0.160 ----- -0.502 5.721 -0.670 RESID 313 (L): 2.697 0.079 ----- -0.519 0.662 0.397 RESID 314 (L): 1.234 0.442 ----- -0.469 0.864 0.874 RESID 315 (C): 0.318 0.531 ----- -2.084 2.580 0.280 RESID 316 (G): 4.848 ----- ----- 0.742 ----- -0.452 RESID 317 (S): 0.328 0.388 ----- ----- 0.910 0.316 RESID 318 (G): 6.297 ----- ----- -1.000 ----- 0.450 RESID 319 (N): 3.940 -0.023 ----- ----- -0.134 -0.058 RESID 320 (D): -4.669 -0.342 ----- 1.706 1.133 0.761 RESID 321 (E): -6.845 -0.203 ----- 1.212 ----- 0.555 RESID 322 (D): -2.275 -0.184 ----- -1.300 -1.584 0.505 RESID 323 (R): 2.333 -0.200 ----- 0.356 -0.223 0.318 RESID 324 (L): 0.166 -0.527 ----- -0.726 -0.822 -1.197 RESID 325 (L): -1.167 -0.571 ----- 1.316 0.233 -0.955 RESID 326 (L): -5.559 -1.009 ----- 0.833 ----- -0.657 RESID 327 (C): -1.894 -0.013 ----- 2.800 2.438 0.391 RESID 328 (D): 0.974 ----- ----- ----- 0.625 0.629 RESID 329 (G): 7.212 ----- ----- -0.625 ----- 1.937 RESID 330 (C): 7.961 0.266 ----- ----- 4.691 0.157 RESID 331 (D): ----- 0.285 ----- ----- 0.090 ----- RESID 332 (D): 0.304 0.152 ----- ----- -0.091 -0.494 RESID 333 (S): 0.069 0.958 ----- -1.410 0.484 -0.218 RESID 334 (Y): -0.688 0.836 ----- -1.330 1.062 -0.106 RESID 335 (H): 3.181 0.104 ----- 3.516 -0.740 0.204 RESID 336 (T): -5.944 -0.271 ----- -0.700 -2.957 0.735 RESID 337 (F): -2.366 -0.122 ----- ----- 0.091 -0.929 RESID 338 (C): 4.490 -0.182 ----- 2.009 4.770 0.189 RESID 339 (L): -1.049 -0.538 ----- -0.463 1.109 -1.074 RESID 340 (I): 1.326 -0.307 ----- -0.249 -0.530 0.053 RESID 341 (P): ----- 0.563 ----- -0.574 2.112 ----- RESID 342 (P): ----- 0.118 ----- -0.693 -0.087 ----- RESID 343 (L): -4.183 0.168 ----- -0.870 0.891 -1.129 RESID 344 (H): ----- 0.024 ----- -0.208 0.262 ----- RESID 345 (D): -0.576 0.366 ----- ----- 0.693 0.835 RESID 346 (V): 4.880 -0.430 ----- 1.347 2.112 0.507 RESID 347 (P): ----- -0.014 ----- -0.275 -0.536 ----- RESID 348 (K): 0.745 -0.039 ----- -0.022 0.536 0.034 RESID 349 (G): 0.260 ----- ----- -1.115 ----- 0.194 RESID 350 (D): 1.525 -0.139 ----- ----- 2.120 -0.188 RESID 351 (W): 3.050 -0.390 ----- 2.599 -0.677 2.243 RESID 352 (R): 2.245 1.185 ----- -1.343 0.310 -0.640 RESID 353 (C): 6.627 -1.006 ----- 1.346 3.163 0.864 RESID 354 (P): ----- -0.114 ----- -0.017 ----- ----- RESID 355 (K): -0.150 0.063 ----- 0.386 0.182 0.022 RESID 356 (C): 6.816 -0.230 ----- 2.215 2.514 0.966 RESID 357 (L): -1.005 -0.093 ----- -1.308 0.456 0.673 RESID 358 (A): 0.407 0.144 ----- -1.404 0.286 -0.535 RESID 359 (Q): 0.158 0.208 ----- -1.821 0.543 -0.357 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 46 Average Difference: -0.913 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 47 Average Difference: 0.006 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 42 Average Difference: -0.007 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.798 ppm Count: 45 Average Difference: -0.844 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 47 Average Difference: -0.121 +/- 0.739 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.554 -1.128 RESID 307 (V): HA 3.931 3.931 3.941 -0.010 RESID 307 (V): CB 32.181 32.181 32.297 -0.116 RESID 307 (V): H 7.927 7.927 8.677 -0.750 RESID 308 (D): CB 41.130 41.130 39.656 1.474 RESID 308 (D): H 7.897 7.897 8.273 -0.376 RESID 309 (L): N 117.182 117.182 118.677 -1.495 RESID 309 (L): HA 4.113 4.113 3.950 0.163 RESID 309 (L): CA 55.279 55.279 56.294 -1.015 RESID 309 (L): H 7.493 7.493 6.984 0.509 RESID 310 (Y): N 118.773 118.773 116.782 1.991 RESID 310 (Y): HA 4.538 4.538 4.402 0.136 RESID 310 (Y): CA 57.874 57.874 57.824 0.050 RESID 310 (Y): CB 37.551 37.551 37.751 -0.200 RESID 310 (Y): H 7.458 7.458 6.374 1.084 RESID 311 (V): N 118.252 118.252 116.209 2.043 RESID 311 (V): HA 3.976 3.976 4.382 -0.406 RESID 311 (V): CA 59.373 59.373 59.389 -0.016 RESID 311 (V): CB 35.587 35.587 35.795 -0.208 RESID 311 (V): H 7.785 7.785 7.959 -0.174 RESID 312 (C): N 125.429 125.429 120.828 4.601 RESID 312 (C): HA 3.839 3.839 3.984 -0.145 RESID 312 (C): CA 58.415 58.415 58.934 -0.519 RESID 312 (C): CB 31.585 31.585 26.096 5.489 RESID 312 (C): H 7.531 7.531 8.187 -0.656 RESID 313 (L): N 130.689 130.689 127.941 2.748 RESID 313 (L): HA 3.891 3.891 3.795 0.096 RESID 313 (L): CA 57.173 57.173 57.445 -0.272 RESID 313 (L): CB 42.470 42.470 41.837 0.633 RESID 313 (L): H 8.453 8.453 8.065 0.388 RESID 314 (L): N 118.705 118.705 117.277 1.428 RESID 314 (L): HA 4.504 4.504 4.040 0.464 RESID 314 (L): CA 56.415 56.415 56.838 -0.423 RESID 314 (L): CB 42.668 42.668 41.806 0.862 RESID 314 (L): H 8.521 8.521 7.517 1.004 RESID 315 (C): N 117.143 117.143 115.800 1.343 RESID 315 (C): HA 5.045 5.045 4.686 0.359 RESID 315 (C): CA 58.541 58.541 60.393 -1.852 RESID 315 (C): CB 31.635 31.635 29.617 2.018 RESID 315 (C): H 8.143 8.143 8.000 0.143 RESID 316 (G): N 112.839 112.839 107.285 5.554 RESID 316 (G): CA 46.276 46.276 45.554 0.722 RESID 316 (G): H 7.936 7.936 8.503 -0.567 RESID 317 (S): N 115.704 115.704 115.235 0.469 RESID 317 (S): HA 4.839 4.839 4.459 0.380 RESID 317 (S): CB 64.609 64.609 63.797 0.812 RESID 317 (S): H 8.546 8.546 8.031 0.515 RESID 318 (G): N 115.910 115.910 108.922 6.988 RESID 318 (G): CA 44.994 44.994 46.069 -1.075 RESID 318 (G): H 9.167 9.167 8.693 0.474 RESID 319 (N): N 117.682 117.682 115.177 2.505 RESID 319 (N): HA 4.599 4.599 4.655 -0.056 RESID 319 (N): CB 38.457 38.457 38.424 0.033 RESID 319 (N): H 8.113 8.113 8.270 -0.157 RESID 320 (D): N 117.820 117.820 122.669 -4.849 RESID 320 (D): HA 4.320 4.320 4.674 -0.354 RESID 320 (D): CA 56.114 56.114 54.620 1.494 RESID 320 (D): CB 40.355 40.355 39.294 1.061 RESID 320 (D): H 9.087 9.087 8.250 0.837 RESID 321 (E): N 115.267 115.267 122.000 -6.733 RESID 321 (E): HA 3.720 3.720 3.966 -0.246 RESID 321 (E): CA 60.460 60.460 59.336 1.124 RESID 321 (E): H 8.859 8.859 8.327 0.532 RESID 322 (D): N 115.313 115.313 115.756 -0.443 RESID 322 (D): HA 4.298 4.298 4.489 -0.191 RESID 322 (D): CA 54.579 54.579 55.688 -1.109 RESID 322 (D): CB 39.136 39.136 40.662 -1.526 RESID 322 (D): H 9.182 9.182 8.667 0.515 RESID 323 (R): N 118.426 118.426 116.303 2.123 RESID 323 (R): HA 4.314 4.314 4.516 -0.202 RESID 323 (R): CA 54.783 54.783 54.318 0.465 RESID 323 (R): CB 31.199 31.199 31.369 -0.170 RESID 323 (R): H 7.902 7.902 7.555 0.347 RESID 324 (L): N 124.096 124.096 124.046 0.050 RESID 324 (L): HA 4.096 4.096 4.580 -0.484 RESID 324 (L): CA 53.950 53.950 54.750 -0.800 RESID 324 (L): CB 41.658 41.658 42.370 -0.712 RESID 324 (L): H 7.132 7.132 8.266 -1.134 RESID 325 (L): N 125.564 125.564 126.636 -1.072 RESID 325 (L): HA 4.129 4.129 4.700 -0.571 RESID 325 (L): CA 54.405 54.405 53.106 1.299 RESID 325 (L): CB 43.036 43.036 42.833 0.203 RESID 325 (L): H 8.134 8.134 9.114 -0.980 RESID 326 (L): N 118.623 118.623 123.839 -5.216 RESID 326 (L): HA 4.130 4.130 5.134 -1.004 RESID 326 (L): CA 54.580 54.580 53.731 0.849 RESID 326 (L): H 7.684 7.684 8.318 -0.634 RESID 327 (C): N 125.449 125.449 128.004 -2.555 RESID 327 (C): HA 4.595 4.595 4.508 0.087 RESID 327 (C): CA 60.667 60.667 58.374 2.293 RESID 327 (C): CB 30.903 30.903 27.991 2.912 RESID 327 (C): H 8.913 8.913 8.596 0.317 RESID 328 (D): N 129.303 129.303 128.244 1.059 RESID 328 (D): CB 41.512 41.512 40.947 0.565 RESID 328 (D): H 9.432 9.432 8.740 0.692 RESID 329 (G): N 114.897 114.897 107.057 7.840 RESID 329 (G): CA 46.054 46.054 46.651 -0.597 RESID 329 (G): H 10.289 10.289 8.147 2.142 RESID 330 (C): N 121.696 121.696 114.141 7.555 RESID 330 (C): HA 4.850 4.850 4.572 0.278 RESID 330 (C): CB 33.094 33.094 28.330 4.764 RESID 330 (C): H 8.128 8.128 7.951 0.177 RESID 331 (D): HA 4.818 4.818 4.640 0.178 RESID 331 (D): CB 41.377 41.377 41.158 0.219 RESID 332 (D): N 121.279 121.279 120.186 1.093 RESID 332 (D): HA 4.793 4.793 4.537 0.256 RESID 332 (D): CB 42.346 42.346 42.677 -0.331 RESID 332 (D): H 8.271 8.271 8.780 -0.509 RESID 333 (S): N 112.885 112.885 111.866 1.019 RESID 333 (S): HA 5.880 5.880 4.896 0.984 RESID 333 (S): CA 56.390 56.390 56.928 -0.538 RESID 333 (S): CB 66.089 66.089 65.272 0.817 RESID 333 (S): H 7.819 7.819 8.003 -0.184 RESID 334 (Y): N 119.816 119.816 120.309 -0.493 RESID 334 (Y): HA 5.372 5.372 4.538 0.834 RESID 334 (Y): CA 56.183 56.183 57.927 -1.744 RESID 334 (Y): CB 44.513 44.513 43.669 0.844 RESID 334 (Y): H 8.592 8.592 8.712 -0.120 RESID 335 (H): N 122.340 122.340 119.462 2.878 RESID 335 (H): HA 5.193 5.193 5.082 0.111 RESID 335 (H): CA 58.016 58.016 54.502 3.514 RESID 335 (H): CB 30.573 30.573 31.375 -0.802 RESID 335 (H): H 8.975 8.975 8.772 0.203 RESID 336 (T): N 112.321 112.321 118.098 -5.777 RESID 336 (T): HA 3.569 3.569 3.840 -0.271 RESID 336 (T): CA 64.792 64.792 65.448 -0.657 RESID 336 (T): CB 65.853 65.853 68.817 -2.964 RESID 336 (T): H 8.721 8.721 7.995 0.726 RESID 337 (F): N 110.965 110.965 112.687 -1.722 RESID 337 (F): HA 4.623 4.623 4.797 -0.174 RESID 337 (F): CB 37.698 37.698 37.590 0.108 RESID 337 (F): H 6.503 6.503 7.370 -0.867 RESID 338 (C): N 123.523 123.523 118.979 4.544 RESID 338 (C): HA 4.368 4.368 4.551 -0.183 RESID 338 (C): CA 61.854 61.854 59.831 2.023 RESID 338 (C): CB 31.130 31.130 26.420 4.710 RESID 338 (C): H 7.299 7.299 7.144 0.155 RESID 339 (L): N 119.082 119.082 120.926 -1.844 RESID 339 (L): HA 3.946 3.946 4.401 -0.455 RESID 339 (L): CA 55.368 55.368 55.947 -0.579 RESID 339 (L): CB 44.141 44.141 42.762 1.379 RESID 339 (L): H 6.423 6.423 7.683 -1.260 RESID 340 (I): N 117.875 117.875 113.510 4.365 RESID 340 (I): HA 4.221 4.221 4.693 -0.472 RESID 340 (I): CA 57.694 57.694 58.084 -0.390 RESID 340 (I): CB 40.082 40.082 38.929 1.153 RESID 340 (I): H 8.037 8.037 7.931 0.106 RESID 341 (P): HA 5.003 5.003 4.477 0.526 RESID 341 (P): CA 62.027 62.027 62.800 -0.773 RESID 341 (P): CB 33.032 33.032 30.902 2.130 RESID 342 (P): HA 4.386 4.386 4.291 0.095 RESID 342 (P): CA 62.874 62.874 63.691 -0.816 RESID 342 (P): CB 32.103 32.103 32.237 -0.134 RESID 343 (L): N 119.708 119.708 122.842 -3.134 RESID 343 (L): HA 4.486 4.486 4.320 0.166 RESID 343 (L): CA 53.310 53.310 54.031 -0.721 RESID 343 (L): CB 43.415 43.415 42.645 0.770 RESID 343 (L): H 7.666 7.666 8.610 -0.944 RESID 344 (H): HA 4.356 4.356 4.331 0.025 RESID 344 (H): CA 57.617 57.617 57.624 -0.007 RESID 344 (H): CB 30.462 30.462 30.153 0.309 RESID 345 (D): N 115.261 115.261 116.288 -1.027 RESID 345 (D): HA 4.794 4.794 4.421 0.373 RESID 345 (D): CB 43.637 43.637 43.293 0.344 RESID 345 (D): H 7.517 7.517 6.765 0.752 RESID 346 (V): N 123.315 123.315 118.668 4.647 RESID 346 (V): HA 3.707 3.707 4.145 -0.438 RESID 346 (V): CA 61.050 61.050 59.438 1.612 RESID 346 (V): CB 32.389 32.389 30.531 1.858 RESID 346 (V): H 8.773 8.773 8.205 0.568 RESID 347 (P): HA 4.351 4.351 4.411 -0.060 RESID 347 (P): CA 62.858 62.858 63.190 -0.332 RESID 347 (P): CB 31.746 31.746 32.423 -0.677 RESID 348 (K): N 121.135 121.135 123.158 -2.023 RESID 348 (K): HA 4.191 4.191 4.152 0.039 RESID 348 (K): CA 56.833 56.833 56.642 0.192 RESID 348 (K): CB 32.537 32.537 31.515 1.022 RESID 348 (K): H 8.581 8.581 8.610 -0.029 RESID 349 (G): N 108.616 108.616 107.896 0.720 RESID 349 (G): CA 43.970 43.970 44.971 -1.001 RESID 349 (G): H 8.286 8.286 7.632 0.654 RESID 350 (D): N 120.253 120.253 121.026 -0.773 RESID 350 (D): HA 4.638 4.638 4.816 -0.178 RESID 350 (D): CB 41.863 41.863 39.544 2.319 RESID 350 (D): H 8.235 8.235 8.378 -0.143 RESID 351 (W): N 124.443 124.443 122.721 1.722 RESID 351 (W): HA 4.494 4.494 4.724 -0.230 RESID 351 (W): CA 59.903 59.903 57.414 2.489 RESID 351 (W): CB 31.221 31.221 30.834 0.387 RESID 351 (W): H 9.548 9.548 7.400 2.148 RESID 352 (R): N 124.482 124.482 122.443 2.039 RESID 352 (R): HA 4.966 4.966 3.678 1.288 RESID 352 (R): CA 52.486 52.486 53.283 -0.797 RESID 352 (R): CB 33.767 33.767 33.161 0.606 RESID 352 (R): H 6.761 6.761 7.413 -0.652 RESID 353 (C): N 124.884 124.884 119.129 5.755 RESID 353 (C): HA 3.709 3.709 4.557 -0.848 RESID 353 (C): CA 56.662 56.662 55.861 0.801 RESID 353 (C): CB 29.954 29.954 26.844 3.110 RESID 353 (C): H 8.955 8.955 7.679 1.276 RESID 354 (P): HA 3.961 3.961 4.058 -0.097 RESID 354 (P): CA 65.401 65.401 65.133 0.268 RESID 355 (K): N 118.518 118.518 118.741 -0.223 RESID 355 (K): HA 4.053 4.053 3.976 0.077 RESID 355 (K): CA 59.467 59.467 59.267 0.200 RESID 355 (K): CB 32.404 32.404 32.367 0.037 RESID 355 (K): H 7.769 7.769 7.732 0.037 RESID 356 (C): N 124.003 124.003 115.451 8.552 RESID 356 (C): HA 3.823 3.823 4.324 -0.501 RESID 356 (C): CA 65.005 65.005 60.459 4.546 RESID 356 (C): CB 28.457 28.457 26.052 2.405 RESID 356 (C): H 8.367 8.367 7.574 0.793 RESID 357 (L): N 119.215 119.215 121.918 -2.703 RESID 357 (L): HA 3.935 3.935 4.018 -0.083 RESID 357 (L): CA 55.872 55.872 57.263 -1.391 RESID 357 (L): CB 41.937 41.937 41.265 0.672 RESID 357 (L): H 7.987 7.987 7.405 0.582 RESID 358 (A): N 120.997 120.997 121.289 -0.292 RESID 358 (A): HA 4.190 4.190 4.030 0.160 RESID 358 (A): CA 52.818 52.818 54.723 -1.905 RESID 358 (A): CB 18.606 18.606 18.057 0.549 RESID 358 (A): H 7.336 7.336 8.036 -0.700 RESID 359 (Q): N 117.963 117.963 117.723 0.240 RESID 359 (Q): HA 4.238 4.238 4.098 0.140 RESID 359 (Q): CA 55.666 55.666 57.151 -1.485 RESID 359 (Q): CB 29.482 29.482 28.687 0.795 RESID 359 (Q): H 7.637 7.637 7.910 -0.273 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.474 -0.376 RESID 309 (L): -1.495 0.163 ----- -1.015 ----- 0.509 RESID 310 (Y): 1.991 0.136 ----- 0.050 -0.200 1.084 RESID 311 (V): 2.043 -0.406 ----- -0.016 -0.208 -0.174 RESID 312 (C): 4.601 -0.145 ----- -0.519 5.489 -0.656 RESID 313 (L): 2.748 0.096 ----- -0.272 0.633 0.388 RESID 314 (L): 1.428 0.464 ----- -0.423 0.862 1.004 RESID 315 (C): 1.343 0.359 ----- -1.852 2.018 0.143 RESID 316 (G): 5.554 ----- ----- 0.722 ----- -0.567 RESID 317 (S): 0.469 0.380 ----- ----- 0.812 0.515 RESID 318 (G): 6.988 ----- ----- -1.075 ----- 0.474 RESID 319 (N): 2.505 -0.056 ----- ----- 0.033 -0.157 RESID 320 (D): -4.849 -0.354 ----- 1.494 1.061 0.837 RESID 321 (E): -6.733 -0.246 ----- 1.124 ----- 0.532 RESID 322 (D): -0.443 -0.191 ----- -1.109 -1.526 0.515 RESID 323 (R): 2.123 -0.202 ----- 0.465 -0.170 0.347 RESID 324 (L): 0.050 -0.484 ----- -0.800 -0.712 -1.134 RESID 325 (L): -1.072 -0.571 ----- 1.299 0.203 -0.980 RESID 326 (L): -5.216 -1.004 ----- 0.849 ----- -0.634 RESID 327 (C): -2.555 0.087 ----- 2.293 2.912 0.317 RESID 328 (D): 1.059 ----- ----- ----- 0.565 0.692 RESID 329 (G): 7.840 ----- ----- -0.597 ----- 2.142 RESID 330 (C): 7.555 0.278 ----- ----- 4.764 0.177 RESID 331 (D): ----- 0.178 ----- ----- 0.219 ----- RESID 332 (D): 1.093 0.256 ----- ----- -0.331 -0.509 RESID 333 (S): 1.019 0.984 ----- -0.538 0.817 -0.184 RESID 334 (Y): -0.493 0.834 ----- -1.744 0.844 -0.120 RESID 335 (H): 2.878 0.111 ----- 3.514 -0.802 0.203 RESID 336 (T): -5.777 -0.271 ----- -0.657 -2.964 0.726 RESID 337 (F): -1.722 -0.174 ----- ----- 0.108 -0.867 RESID 338 (C): 4.544 -0.183 ----- 2.023 4.710 0.155 RESID 339 (L): -1.844 -0.455 ----- -0.579 1.379 -1.260 RESID 340 (I): 4.365 -0.472 ----- -0.390 1.153 0.106 RESID 341 (P): ----- 0.526 ----- -0.773 2.130 ----- RESID 342 (P): ----- 0.095 ----- -0.816 -0.134 ----- RESID 343 (L): -3.134 0.166 ----- -0.721 0.770 -0.944 RESID 344 (H): ----- 0.025 ----- -0.007 0.309 ----- RESID 345 (D): -1.027 0.373 ----- ----- 0.344 0.752 RESID 346 (V): 4.647 -0.438 ----- 1.612 1.858 0.568 RESID 347 (P): ----- -0.060 ----- -0.332 -0.677 ----- RESID 348 (K): -2.023 0.039 ----- 0.192 1.022 -0.029 RESID 349 (G): 0.720 ----- ----- -1.001 ----- 0.654 RESID 350 (D): -0.773 -0.178 ----- ----- 2.319 -0.143 RESID 351 (W): 1.722 -0.230 ----- 2.489 0.387 2.148 RESID 352 (R): 2.039 1.288 ----- -0.797 0.606 -0.652 RESID 353 (C): 5.755 -0.848 ----- 0.801 3.110 1.276 RESID 354 (P): ----- -0.097 ----- 0.268 ----- ----- RESID 355 (K): -0.223 0.077 ----- 0.200 0.037 0.037 RESID 356 (C): 8.552 -0.501 ----- 4.546 2.405 0.793 RESID 357 (L): -2.703 -0.083 ----- -1.391 0.672 0.582 RESID 358 (A): -0.292 0.160 ----- -1.905 0.549 -0.700 RESID 359 (Q): 0.240 0.140 ----- -1.485 0.795 -0.273 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 46 Average Difference: -0.921 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 47 Average Difference: 0.009 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 42 Average Difference: -0.074 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.784 ppm Count: 45 Average Difference: -0.878 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.765 ppm Count: 47 Average Difference: -0.140 +/- 0.760 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 121.908 -3.482 RESID 307 (V): HA 3.931 3.931 3.714 0.217 RESID 307 (V): CB 32.181 32.181 31.812 0.369 RESID 307 (V): H 7.927 7.927 8.792 -0.865 RESID 308 (D): CB 41.130 41.130 39.924 1.206 RESID 308 (D): H 7.897 7.897 8.607 -0.710 RESID 309 (L): N 117.182 117.182 118.672 -1.490 RESID 309 (L): HA 4.113 4.113 4.083 0.030 RESID 309 (L): CA 55.279 55.279 55.901 -0.622 RESID 309 (L): H 7.493 7.493 7.303 0.190 RESID 310 (Y): N 118.773 118.773 118.862 -0.089 RESID 310 (Y): HA 4.538 4.538 4.289 0.249 RESID 310 (Y): CA 57.874 57.874 60.240 -2.366 RESID 310 (Y): CB 37.551 37.551 37.637 -0.086 RESID 310 (Y): H 7.458 7.458 7.800 -0.342 RESID 311 (V): N 118.252 118.252 117.723 0.529 RESID 311 (V): HA 3.976 3.976 4.361 -0.385 RESID 311 (V): CA 59.373 59.373 59.575 -0.202 RESID 311 (V): CB 35.587 35.587 35.699 -0.112 RESID 311 (V): H 7.785 7.785 7.875 -0.090 RESID 312 (C): N 125.429 125.429 121.331 4.098 RESID 312 (C): HA 3.839 3.839 4.010 -0.171 RESID 312 (C): CA 58.415 58.415 58.965 -0.550 RESID 312 (C): CB 31.585 31.585 26.204 5.380 RESID 312 (C): H 7.531 7.531 8.228 -0.697 RESID 313 (L): N 130.689 130.689 127.949 2.740 RESID 313 (L): HA 3.891 3.891 3.762 0.129 RESID 313 (L): CA 57.173 57.173 57.763 -0.590 RESID 313 (L): CB 42.470 42.470 41.700 0.770 RESID 313 (L): H 8.453 8.453 8.071 0.382 RESID 314 (L): N 118.705 118.705 117.455 1.250 RESID 314 (L): HA 4.504 4.504 4.044 0.460 RESID 314 (L): CA 56.415 56.415 56.884 -0.469 RESID 314 (L): CB 42.668 42.668 41.787 0.881 RESID 314 (L): H 8.521 8.521 7.602 0.919 RESID 315 (C): N 117.143 117.143 116.843 0.300 RESID 315 (C): HA 5.045 5.045 4.494 0.551 RESID 315 (C): CA 58.541 58.541 60.563 -2.022 RESID 315 (C): CB 31.635 31.635 29.006 2.629 RESID 315 (C): H 8.143 8.143 7.812 0.331 RESID 316 (G): N 112.839 112.839 107.729 5.110 RESID 316 (G): CA 46.276 46.276 45.608 0.668 RESID 316 (G): H 7.936 7.936 8.504 -0.568 RESID 317 (S): N 115.704 115.704 115.371 0.333 RESID 317 (S): HA 4.839 4.839 4.528 0.311 RESID 317 (S): CB 64.609 64.609 63.597 1.012 RESID 317 (S): H 8.546 8.546 8.080 0.466 RESID 318 (G): N 115.910 115.910 110.102 5.808 RESID 318 (G): CA 44.994 44.994 45.882 -0.888 RESID 318 (G): H 9.167 9.167 8.714 0.453 RESID 319 (N): N 117.682 117.682 113.521 4.161 RESID 319 (N): HA 4.599 4.599 4.629 -0.030 RESID 319 (N): CB 38.457 38.457 38.758 -0.301 RESID 319 (N): H 8.113 8.113 8.224 -0.111 RESID 320 (D): N 117.820 117.820 122.677 -4.857 RESID 320 (D): HA 4.320 4.320 4.680 -0.360 RESID 320 (D): CA 56.114 56.114 54.383 1.731 RESID 320 (D): CB 40.355 40.355 39.390 0.965 RESID 320 (D): H 9.087 9.087 8.283 0.804 RESID 321 (E): N 115.267 115.267 122.153 -6.886 RESID 321 (E): HA 3.720 3.720 3.937 -0.217 RESID 321 (E): CA 60.460 60.460 59.227 1.233 RESID 321 (E): H 8.859 8.859 8.233 0.626 RESID 322 (D): N 115.313 115.313 117.413 -2.100 RESID 322 (D): HA 4.298 4.298 4.481 -0.183 RESID 322 (D): CA 54.579 54.579 55.823 -1.244 RESID 322 (D): CB 39.136 39.136 40.690 -1.554 RESID 322 (D): H 9.182 9.182 8.662 0.520 RESID 323 (R): N 118.426 118.426 115.907 2.519 RESID 323 (R): HA 4.314 4.314 4.575 -0.261 RESID 323 (R): CA 54.783 54.783 54.254 0.529 RESID 323 (R): CB 31.199 31.199 31.426 -0.227 RESID 323 (R): H 7.902 7.902 7.695 0.207 RESID 324 (L): N 124.096 124.096 124.947 -0.851 RESID 324 (L): HA 4.096 4.096 4.536 -0.440 RESID 324 (L): CA 53.950 53.950 54.467 -0.516 RESID 324 (L): CB 41.658 41.658 41.119 0.539 RESID 324 (L): H 7.132 7.132 8.374 -1.242 RESID 325 (L): N 125.564 125.564 127.043 -1.479 RESID 325 (L): HA 4.129 4.129 4.668 -0.539 RESID 325 (L): CA 54.405 54.405 53.203 1.202 RESID 325 (L): CB 43.036 43.036 42.771 0.265 RESID 325 (L): H 8.134 8.134 9.122 -0.988 RESID 326 (L): N 118.623 118.623 124.107 -5.484 RESID 326 (L): HA 4.130 4.130 5.224 -1.094 RESID 326 (L): CA 54.580 54.580 53.551 1.029 RESID 326 (L): H 7.684 7.684 8.330 -0.646 RESID 327 (C): N 125.449 125.449 127.788 -2.339 RESID 327 (C): HA 4.595 4.595 4.636 -0.041 RESID 327 (C): CA 60.667 60.667 58.204 2.463 RESID 327 (C): CB 30.903 30.903 28.606 2.297 RESID 327 (C): H 8.913 8.913 8.577 0.336 RESID 328 (D): N 129.303 129.303 127.836 1.467 RESID 328 (D): CB 41.512 41.512 40.886 0.626 RESID 328 (D): H 9.432 9.432 8.768 0.664 RESID 329 (G): N 114.897 114.897 107.716 7.181 RESID 329 (G): CA 46.054 46.054 46.681 -0.627 RESID 329 (G): H 10.289 10.289 8.353 1.936 RESID 330 (C): N 121.696 121.696 113.990 7.706 RESID 330 (C): HA 4.850 4.850 4.621 0.229 RESID 330 (C): CB 33.094 33.094 28.415 4.679 RESID 330 (C): H 8.128 8.128 7.993 0.135 RESID 331 (D): HA 4.818 4.818 4.574 0.244 RESID 331 (D): CB 41.377 41.377 41.267 0.110 RESID 332 (D): N 121.279 121.279 120.655 0.624 RESID 332 (D): HA 4.793 4.793 4.886 -0.093 RESID 332 (D): CB 42.346 42.346 42.628 -0.282 RESID 332 (D): H 8.271 8.271 8.918 -0.647 RESID 333 (S): N 112.885 112.885 112.055 0.830 RESID 333 (S): HA 5.880 5.880 5.135 0.745 RESID 333 (S): CA 56.390 56.390 57.104 -0.714 RESID 333 (S): CB 66.089 66.089 65.593 0.496 RESID 333 (S): H 7.819 7.819 7.932 -0.113 RESID 334 (Y): N 119.816 119.816 119.642 0.174 RESID 334 (Y): HA 5.372 5.372 4.552 0.820 RESID 334 (Y): CA 56.183 56.183 57.816 -1.633 RESID 334 (Y): CB 44.513 44.513 43.602 0.911 RESID 334 (Y): H 8.592 8.592 8.823 -0.231 RESID 335 (H): N 122.340 122.340 119.644 2.696 RESID 335 (H): HA 5.193 5.193 5.144 0.049 RESID 335 (H): CA 58.016 58.016 54.239 3.777 RESID 335 (H): CB 30.573 30.573 31.424 -0.851 RESID 335 (H): H 8.975 8.975 8.742 0.233 RESID 336 (T): N 112.321 112.321 117.656 -5.335 RESID 336 (T): HA 3.569 3.569 3.886 -0.317 RESID 336 (T): CA 64.792 64.792 65.299 -0.506 RESID 336 (T): CB 65.853 65.853 68.735 -2.882 RESID 336 (T): H 8.721 8.721 7.929 0.792 RESID 337 (F): N 110.965 110.965 112.421 -1.456 RESID 337 (F): HA 4.623 4.623 4.792 -0.169 RESID 337 (F): CB 37.698 37.698 37.407 0.291 RESID 337 (F): H 6.503 6.503 7.468 -0.965 RESID 338 (C): N 123.523 123.523 119.006 4.517 RESID 338 (C): HA 4.368 4.368 4.550 -0.182 RESID 338 (C): CA 61.854 61.854 59.829 2.025 RESID 338 (C): CB 31.130 31.130 26.419 4.711 RESID 338 (C): H 7.299 7.299 7.140 0.159 RESID 339 (L): N 119.082 119.082 120.848 -1.766 RESID 339 (L): HA 3.946 3.946 4.373 -0.427 RESID 339 (L): CA 55.368 55.368 55.812 -0.444 RESID 339 (L): CB 44.141 44.141 42.733 1.407 RESID 339 (L): H 6.423 6.423 7.670 -1.247 RESID 340 (I): N 117.875 117.875 113.610 4.265 RESID 340 (I): HA 4.221 4.221 4.688 -0.467 RESID 340 (I): CA 57.694 57.694 58.081 -0.387 RESID 340 (I): CB 40.082 40.082 38.949 1.133 RESID 340 (I): H 8.037 8.037 7.915 0.122 RESID 341 (P): HA 5.003 5.003 4.477 0.526 RESID 341 (P): CA 62.027 62.027 62.791 -0.764 RESID 341 (P): CB 33.032 33.032 30.896 2.135 RESID 342 (P): HA 4.386 4.386 4.293 0.093 RESID 342 (P): CA 62.874 62.874 63.679 -0.805 RESID 342 (P): CB 32.103 32.103 32.243 -0.140 RESID 343 (L): N 119.708 119.708 123.462 -3.754 RESID 343 (L): HA 4.486 4.486 4.255 0.231 RESID 343 (L): CA 53.310 53.310 54.276 -0.966 RESID 343 (L): CB 43.415 43.415 42.331 1.084 RESID 343 (L): H 7.666 7.666 8.778 -1.112 RESID 344 (H): HA 4.356 4.356 4.278 0.078 RESID 344 (H): CA 57.617 57.617 58.295 -0.678 RESID 344 (H): CB 30.462 30.462 30.169 0.293 RESID 345 (D): N 115.261 115.261 114.855 0.406 RESID 345 (D): HA 4.794 4.794 4.575 0.219 RESID 345 (D): CB 43.637 43.637 43.019 0.618 RESID 345 (D): H 7.517 7.517 7.641 -0.124 RESID 346 (V): N 123.315 123.315 118.579 4.736 RESID 346 (V): HA 3.707 3.707 4.183 -0.476 RESID 346 (V): CA 61.050 61.050 59.927 1.123 RESID 346 (V): CB 32.389 32.389 30.404 1.985 RESID 346 (V): H 8.773 8.773 8.280 0.493 RESID 347 (P): HA 4.351 4.351 4.393 -0.042 RESID 347 (P): CA 62.858 62.858 63.299 -0.441 RESID 347 (P): CB 31.746 31.746 32.161 -0.415 RESID 348 (K): N 121.135 121.135 122.203 -1.068 RESID 348 (K): HA 4.191 4.191 4.172 0.019 RESID 348 (K): CA 56.833 56.833 56.633 0.200 RESID 348 (K): CB 32.537 32.537 31.131 1.406 RESID 348 (K): H 8.581 8.581 8.563 0.018 RESID 349 (G): N 108.616 108.616 108.437 0.179 RESID 349 (G): CA 43.970 43.970 44.885 -0.915 RESID 349 (G): H 8.286 8.286 7.692 0.594 RESID 350 (D): N 120.253 120.253 121.084 -0.831 RESID 350 (D): HA 4.638 4.638 4.829 -0.191 RESID 350 (D): CB 41.863 41.863 39.500 2.363 RESID 350 (D): H 8.235 8.235 8.376 -0.141 RESID 351 (W): N 124.443 124.443 122.709 1.734 RESID 351 (W): HA 4.494 4.494 4.800 -0.306 RESID 351 (W): CA 59.903 59.903 57.191 2.712 RESID 351 (W): CB 31.221 31.221 30.983 0.238 RESID 351 (W): H 9.548 9.548 7.451 2.097 RESID 352 (R): N 124.482 124.482 121.672 2.810 RESID 352 (R): HA 4.966 4.966 3.756 1.210 RESID 352 (R): CA 52.486 52.486 53.949 -1.462 RESID 352 (R): CB 33.767 33.767 33.253 0.514 RESID 352 (R): H 6.761 6.761 7.455 -0.694 RESID 353 (C): N 124.884 124.884 118.889 5.995 RESID 353 (C): HA 3.709 3.709 4.635 -0.926 RESID 353 (C): CA 56.662 56.662 55.845 0.817 RESID 353 (C): CB 29.954 29.954 26.576 3.378 RESID 353 (C): H 8.955 8.955 8.058 0.897 RESID 354 (P): HA 3.961 3.961 4.081 -0.120 RESID 354 (P): CA 65.401 65.401 65.445 -0.044 RESID 355 (K): N 118.518 118.518 118.675 -0.157 RESID 355 (K): HA 4.053 4.053 3.997 0.056 RESID 355 (K): CA 59.467 59.467 59.100 0.367 RESID 355 (K): CB 32.404 32.404 32.231 0.173 RESID 355 (K): H 7.769 7.769 7.773 -0.004 RESID 356 (C): N 124.003 124.003 117.326 6.677 RESID 356 (C): HA 3.823 3.823 4.061 -0.238 RESID 356 (C): CA 65.005 65.005 62.891 2.115 RESID 356 (C): CB 28.457 28.457 25.965 2.492 RESID 356 (C): H 8.367 8.367 7.392 0.975 RESID 357 (L): N 119.215 119.215 120.256 -1.041 RESID 357 (L): HA 3.935 3.935 4.025 -0.090 RESID 357 (L): CA 55.872 55.872 57.183 -1.311 RESID 357 (L): CB 41.937 41.937 41.496 0.441 RESID 357 (L): H 7.987 7.987 7.340 0.647 RESID 358 (A): N 120.997 120.997 120.868 0.129 RESID 358 (A): HA 4.190 4.190 4.030 0.160 RESID 358 (A): CA 52.818 52.818 54.379 -1.561 RESID 358 (A): CB 18.606 18.606 18.246 0.360 RESID 358 (A): H 7.336 7.336 7.992 -0.656 RESID 359 (Q): N 117.963 117.963 118.015 -0.052 RESID 359 (Q): HA 4.238 4.238 4.031 0.207 RESID 359 (Q): CA 55.666 55.666 57.279 -1.613 RESID 359 (Q): CB 29.482 29.482 28.825 0.657 RESID 359 (Q): H 7.637 7.637 7.919 -0.282 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.206 -0.710 RESID 309 (L): -1.490 0.030 ----- -0.622 ----- 0.190 RESID 310 (Y): -0.089 0.249 ----- -2.366 -0.086 -0.342 RESID 311 (V): 0.529 -0.385 ----- -0.202 -0.112 -0.090 RESID 312 (C): 4.098 -0.171 ----- -0.550 5.380 -0.697 RESID 313 (L): 2.740 0.129 ----- -0.590 0.770 0.382 RESID 314 (L): 1.250 0.460 ----- -0.469 0.881 0.919 RESID 315 (C): 0.300 0.551 ----- -2.022 2.629 0.331 RESID 316 (G): 5.110 ----- ----- 0.668 ----- -0.568 RESID 317 (S): 0.333 0.311 ----- ----- 1.012 0.466 RESID 318 (G): 5.808 ----- ----- -0.888 ----- 0.453 RESID 319 (N): 4.161 -0.030 ----- ----- -0.301 -0.111 RESID 320 (D): -4.857 -0.360 ----- 1.731 0.965 0.804 RESID 321 (E): -6.886 -0.217 ----- 1.233 ----- 0.626 RESID 322 (D): -2.100 -0.183 ----- -1.244 -1.554 0.520 RESID 323 (R): 2.519 -0.261 ----- 0.529 -0.227 0.207 RESID 324 (L): -0.851 -0.440 ----- -0.516 0.539 -1.242 RESID 325 (L): -1.479 -0.539 ----- 1.202 0.265 -0.988 RESID 326 (L): -5.484 -1.094 ----- 1.029 ----- -0.646 RESID 327 (C): -2.339 -0.041 ----- 2.463 2.297 0.336 RESID 328 (D): 1.467 ----- ----- ----- 0.626 0.664 RESID 329 (G): 7.181 ----- ----- -0.627 ----- 1.936 RESID 330 (C): 7.706 0.229 ----- ----- 4.679 0.135 RESID 331 (D): ----- 0.244 ----- ----- 0.110 ----- RESID 332 (D): 0.624 -0.093 ----- ----- -0.282 -0.647 RESID 333 (S): 0.830 0.745 ----- -0.714 0.496 -0.113 RESID 334 (Y): 0.174 0.820 ----- -1.633 0.911 -0.231 RESID 335 (H): 2.696 0.049 ----- 3.777 -0.851 0.233 RESID 336 (T): -5.335 -0.317 ----- -0.506 -2.882 0.792 RESID 337 (F): -1.456 -0.169 ----- ----- 0.291 -0.965 RESID 338 (C): 4.517 -0.182 ----- 2.025 4.711 0.159 RESID 339 (L): -1.766 -0.427 ----- -0.444 1.407 -1.247 RESID 340 (I): 4.265 -0.467 ----- -0.387 1.133 0.122 RESID 341 (P): ----- 0.526 ----- -0.764 2.135 ----- RESID 342 (P): ----- 0.093 ----- -0.805 -0.140 ----- RESID 343 (L): -3.754 0.231 ----- -0.966 1.084 -1.112 RESID 344 (H): ----- 0.078 ----- -0.678 0.293 ----- RESID 345 (D): 0.406 0.219 ----- ----- 0.618 -0.124 RESID 346 (V): 4.736 -0.476 ----- 1.123 1.985 0.493 RESID 347 (P): ----- -0.042 ----- -0.441 -0.415 ----- RESID 348 (K): -1.068 0.019 ----- 0.200 1.406 0.018 RESID 349 (G): 0.179 ----- ----- -0.915 ----- 0.594 RESID 350 (D): -0.831 -0.191 ----- ----- 2.363 -0.141 RESID 351 (W): 1.734 -0.306 ----- 2.712 0.238 2.097 RESID 352 (R): 2.810 1.210 ----- -1.462 0.514 -0.694 RESID 353 (C): 5.995 -0.926 ----- 0.817 3.378 0.897 RESID 354 (P): ----- -0.120 ----- -0.044 ----- ----- RESID 355 (K): -0.157 0.056 ----- 0.367 0.173 -0.004 RESID 356 (C): 6.677 -0.238 ----- 2.115 2.492 0.975 RESID 357 (L): -1.041 -0.090 ----- -1.311 0.441 0.647 RESID 358 (A): 0.129 0.160 ----- -1.561 0.360 -0.656 RESID 359 (Q): -0.052 0.207 ----- -1.613 0.657 -0.282 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 46 Average Difference: -0.749 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 47 Average Difference: 0.020 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 42 Average Difference: 0.056 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 45 Average Difference: -0.933 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 47 Average Difference: -0.054 +/- 0.742 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 118.426 0.000 RESID 307 (V): HA 3.931 3.931 3.930 0.001 RESID 307 (V): CB 32.181 32.181 31.904 0.277 RESID 307 (V): H 7.927 7.927 8.656 -0.729 RESID 308 (D): CB 41.130 41.130 39.782 1.347 RESID 308 (D): H 7.897 7.897 8.595 -0.698 RESID 309 (L): N 117.182 117.182 118.507 -1.325 RESID 309 (L): HA 4.113 4.113 4.081 0.032 RESID 309 (L): CA 55.279 55.279 55.982 -0.703 RESID 309 (L): H 7.493 7.493 7.279 0.214 RESID 310 (Y): N 118.773 118.773 119.119 -0.346 RESID 310 (Y): HA 4.538 4.538 4.302 0.236 RESID 310 (Y): CA 57.874 57.874 59.812 -1.938 RESID 310 (Y): CB 37.551 37.551 38.219 -0.668 RESID 310 (Y): H 7.458 7.458 7.756 -0.298 RESID 311 (V): N 118.252 118.252 121.691 -3.439 RESID 311 (V): HA 3.976 3.976 4.325 -0.349 RESID 311 (V): CA 59.373 59.373 59.460 -0.087 RESID 311 (V): CB 35.587 35.587 35.616 -0.029 RESID 311 (V): H 7.785 7.785 7.569 0.216 RESID 312 (C): N 125.429 125.429 120.933 4.496 RESID 312 (C): HA 3.839 3.839 4.046 -0.207 RESID 312 (C): CA 58.415 58.415 59.723 -1.308 RESID 312 (C): CB 31.585 31.585 26.354 5.231 RESID 312 (C): H 7.531 7.531 8.062 -0.531 RESID 313 (L): N 130.689 130.689 127.829 2.860 RESID 313 (L): HA 3.891 3.891 3.807 0.084 RESID 313 (L): CA 57.173 57.173 57.426 -0.253 RESID 313 (L): CB 42.470 42.470 41.973 0.497 RESID 313 (L): H 8.453 8.453 8.331 0.122 RESID 314 (L): N 118.705 118.705 117.320 1.385 RESID 314 (L): HA 4.504 4.504 4.060 0.444 RESID 314 (L): CA 56.415 56.415 56.832 -0.417 RESID 314 (L): CB 42.668 42.668 41.861 0.807 RESID 314 (L): H 8.521 8.521 7.569 0.952 RESID 315 (C): N 117.143 117.143 117.415 -0.272 RESID 315 (C): HA 5.045 5.045 4.512 0.533 RESID 315 (C): CA 58.541 58.541 60.623 -2.082 RESID 315 (C): CB 31.635 31.635 28.725 2.910 RESID 315 (C): H 8.143 8.143 7.927 0.216 RESID 316 (G): N 112.839 112.839 107.598 5.241 RESID 316 (G): CA 46.276 46.276 45.469 0.807 RESID 316 (G): H 7.936 7.936 8.196 -0.260 RESID 317 (S): N 115.704 115.704 115.121 0.583 RESID 317 (S): HA 4.839 4.839 4.465 0.374 RESID 317 (S): CB 64.609 64.609 63.458 1.151 RESID 317 (S): H 8.546 8.546 8.144 0.402 RESID 318 (G): N 115.910 115.910 108.979 6.931 RESID 318 (G): CA 44.994 44.994 45.924 -0.930 RESID 318 (G): H 9.167 9.167 8.651 0.516 RESID 319 (N): N 117.682 117.682 114.277 3.405 RESID 319 (N): HA 4.599 4.599 4.638 -0.039 RESID 319 (N): CB 38.457 38.457 38.603 -0.146 RESID 319 (N): H 8.113 8.113 8.159 -0.046 RESID 320 (D): N 117.820 117.820 121.935 -4.115 RESID 320 (D): HA 4.320 4.320 4.687 -0.367 RESID 320 (D): CA 56.114 56.114 54.205 1.909 RESID 320 (D): CB 40.355 40.355 39.382 0.973 RESID 320 (D): H 9.087 9.087 8.292 0.795 RESID 321 (E): N 115.267 115.267 123.081 -7.814 RESID 321 (E): HA 3.720 3.720 3.936 -0.216 RESID 321 (E): CA 60.460 60.460 59.403 1.057 RESID 321 (E): H 8.859 8.859 8.012 0.847 RESID 322 (D): N 115.313 115.313 115.976 -0.663 RESID 322 (D): HA 4.298 4.298 4.494 -0.196 RESID 322 (D): CA 54.579 54.579 55.889 -1.310 RESID 322 (D): CB 39.136 39.136 40.622 -1.486 RESID 322 (D): H 9.182 9.182 8.676 0.506 RESID 323 (R): N 118.426 118.426 115.904 2.522 RESID 323 (R): HA 4.314 4.314 4.558 -0.243 RESID 323 (R): CA 54.783 54.783 54.324 0.459 RESID 323 (R): CB 31.199 31.199 31.446 -0.247 RESID 323 (R): H 7.902 7.902 7.536 0.366 RESID 324 (L): N 124.096 124.096 124.785 -0.689 RESID 324 (L): HA 4.096 4.096 4.509 -0.413 RESID 324 (L): CA 53.950 53.950 54.481 -0.531 RESID 324 (L): CB 41.658 41.658 41.150 0.508 RESID 324 (L): H 7.132 7.132 8.303 -1.171 RESID 325 (L): N 125.564 125.564 126.892 -1.328 RESID 325 (L): HA 4.129 4.129 4.656 -0.527 RESID 325 (L): CA 54.405 54.405 53.176 1.229 RESID 325 (L): CB 43.036 43.036 42.858 0.178 RESID 325 (L): H 8.134 8.134 9.101 -0.967 RESID 326 (L): N 118.623 118.623 124.038 -5.415 RESID 326 (L): HA 4.130 4.130 5.200 -1.070 RESID 326 (L): CA 54.580 54.580 53.501 1.079 RESID 326 (L): H 7.684 7.684 8.297 -0.613 RESID 327 (C): N 125.449 125.449 127.422 -1.973 RESID 327 (C): HA 4.595 4.595 4.627 -0.032 RESID 327 (C): CA 60.667 60.667 57.939 2.728 RESID 327 (C): CB 30.903 30.903 28.551 2.352 RESID 327 (C): H 8.913 8.913 8.579 0.334 RESID 328 (D): N 129.303 129.303 128.232 1.071 RESID 328 (D): CB 41.512 41.512 40.887 0.625 RESID 328 (D): H 9.432 9.432 8.806 0.626 RESID 329 (G): N 114.897 114.897 107.712 7.185 RESID 329 (G): CA 46.054 46.054 46.727 -0.673 RESID 329 (G): H 10.289 10.289 8.371 1.918 RESID 330 (C): N 121.696 121.696 114.012 7.684 RESID 330 (C): HA 4.850 4.850 4.623 0.227 RESID 330 (C): CB 33.094 33.094 28.431 4.663 RESID 330 (C): H 8.128 8.128 7.998 0.130 RESID 331 (D): HA 4.818 4.818 4.583 0.235 RESID 331 (D): CB 41.377 41.377 41.357 0.020 RESID 332 (D): N 121.279 121.279 122.112 -0.833 RESID 332 (D): HA 4.793 4.793 4.889 -0.096 RESID 332 (D): CB 42.346 42.346 42.938 -0.592 RESID 332 (D): H 8.271 8.271 8.866 -0.595 RESID 333 (S): N 112.885 112.885 113.023 -0.138 RESID 333 (S): HA 5.880 5.880 5.195 0.685 RESID 333 (S): CA 56.390 56.390 57.684 -1.294 RESID 333 (S): CB 66.089 66.089 65.770 0.319 RESID 333 (S): H 7.819 7.819 8.038 -0.219 RESID 334 (Y): N 119.816 119.816 120.934 -1.118 RESID 334 (Y): HA 5.372 5.372 4.588 0.784 RESID 334 (Y): CA 56.183 56.183 57.445 -1.262 RESID 334 (Y): CB 44.513 44.513 43.466 1.047 RESID 334 (Y): H 8.592 8.592 8.969 -0.377 RESID 335 (H): N 122.340 122.340 119.634 2.706 RESID 335 (H): HA 5.193 5.193 5.126 0.067 RESID 335 (H): CA 58.016 58.016 54.285 3.731 RESID 335 (H): CB 30.573 30.573 31.402 -0.829 RESID 335 (H): H 8.975 8.975 8.731 0.244 RESID 336 (T): N 112.321 112.321 117.584 -5.263 RESID 336 (T): HA 3.569 3.569 3.871 -0.302 RESID 336 (T): CA 64.792 64.792 65.336 -0.544 RESID 336 (T): CB 65.853 65.853 68.719 -2.866 RESID 336 (T): H 8.721 8.721 7.924 0.797 RESID 337 (F): N 110.965 110.965 112.420 -1.455 RESID 337 (F): HA 4.623 4.623 4.784 -0.161 RESID 337 (F): CB 37.698 37.698 37.409 0.289 RESID 337 (F): H 6.503 6.503 7.468 -0.965 RESID 338 (C): N 123.523 123.523 118.993 4.530 RESID 338 (C): HA 4.368 4.368 4.546 -0.178 RESID 338 (C): CA 61.854 61.854 59.829 2.025 RESID 338 (C): CB 31.130 31.130 26.413 4.716 RESID 338 (C): H 7.299 7.299 7.112 0.187 RESID 339 (L): N 119.082 119.082 120.832 -1.750 RESID 339 (L): HA 3.946 3.946 4.364 -0.418 RESID 339 (L): CA 55.368 55.368 55.807 -0.439 RESID 339 (L): CB 44.141 44.141 42.731 1.410 RESID 339 (L): H 6.423 6.423 7.661 -1.238 RESID 340 (I): N 117.875 117.875 113.600 4.275 RESID 340 (I): HA 4.221 4.221 4.687 -0.466 RESID 340 (I): CA 57.694 57.694 58.081 -0.387 RESID 340 (I): CB 40.082 40.082 38.921 1.161 RESID 340 (I): H 8.037 8.037 7.914 0.123 RESID 341 (P): HA 5.003 5.003 4.477 0.526 RESID 341 (P): CA 62.027 62.027 62.797 -0.770 RESID 341 (P): CB 33.032 33.032 30.908 2.124 RESID 342 (P): HA 4.386 4.386 4.283 0.103 RESID 342 (P): CA 62.874 62.874 63.671 -0.797 RESID 342 (P): CB 32.103 32.103 32.231 -0.128 RESID 343 (L): N 119.708 119.708 123.302 -3.594 RESID 343 (L): HA 4.486 4.486 4.305 0.181 RESID 343 (L): CA 53.310 53.310 54.228 -0.918 RESID 343 (L): CB 43.415 43.415 42.405 1.010 RESID 343 (L): H 7.666 7.666 8.820 -1.154 RESID 344 (H): HA 4.356 4.356 4.272 0.084 RESID 344 (H): CA 57.617 57.617 58.062 -0.445 RESID 344 (H): CB 30.462 30.462 29.980 0.482 RESID 345 (D): N 115.261 115.261 116.981 -1.720 RESID 345 (D): HA 4.794 4.794 4.436 0.358 RESID 345 (D): CB 43.637 43.637 42.960 0.677 RESID 345 (D): H 7.517 7.517 6.540 0.977 RESID 346 (V): N 123.315 123.315 121.644 1.671 RESID 346 (V): HA 3.707 3.707 4.090 -0.383 RESID 346 (V): CA 61.050 61.050 59.078 1.972 RESID 346 (V): CB 32.389 32.389 32.203 0.186 RESID 346 (V): H 8.773 8.773 8.221 0.552 RESID 347 (P): HA 4.351 4.351 4.432 -0.081 RESID 347 (P): CA 62.858 62.858 63.342 -0.484 RESID 347 (P): CB 31.746 31.746 32.264 -0.518 RESID 348 (K): N 121.135 121.135 122.540 -1.405 RESID 348 (K): HA 4.191 4.191 4.214 -0.023 RESID 348 (K): CA 56.833 56.833 56.646 0.187 RESID 348 (K): CB 32.537 32.537 31.297 1.240 RESID 348 (K): H 8.581 8.581 8.591 -0.010 RESID 349 (G): N 108.616 108.616 108.182 0.434 RESID 349 (G): CA 43.970 43.970 44.906 -0.935 RESID 349 (G): H 8.286 8.286 7.611 0.675 RESID 350 (D): N 120.253 120.253 120.903 -0.650 RESID 350 (D): HA 4.638 4.638 4.841 -0.203 RESID 350 (D): CB 41.863 41.863 39.627 2.236 RESID 350 (D): H 8.235 8.235 8.367 -0.132 RESID 351 (W): N 124.443 124.443 122.915 1.528 RESID 351 (W): HA 4.494 4.494 4.791 -0.297 RESID 351 (W): CA 59.903 59.903 57.269 2.634 RESID 351 (W): CB 31.221 31.221 30.953 0.268 RESID 351 (W): H 9.548 9.548 7.509 2.039 RESID 352 (R): N 124.482 124.482 121.917 2.565 RESID 352 (R): HA 4.966 4.966 3.821 1.145 RESID 352 (R): CA 52.486 52.486 53.977 -1.491 RESID 352 (R): CB 33.767 33.767 33.198 0.569 RESID 352 (R): H 6.761 6.761 7.493 -0.732 RESID 353 (C): N 124.884 124.884 118.244 6.640 RESID 353 (C): HA 3.709 3.709 4.745 -1.036 RESID 353 (C): CA 56.662 56.662 55.303 1.359 RESID 353 (C): CB 29.954 29.954 26.851 3.103 RESID 353 (C): H 8.955 8.955 8.098 0.857 RESID 354 (P): HA 3.961 3.961 4.083 -0.122 RESID 354 (P): CA 65.401 65.401 65.422 -0.021 RESID 355 (K): N 118.518 118.518 118.751 -0.233 RESID 355 (K): HA 4.053 4.053 4.003 0.050 RESID 355 (K): CA 59.467 59.467 59.086 0.381 RESID 355 (K): CB 32.404 32.404 32.237 0.167 RESID 355 (K): H 7.769 7.769 7.769 0.000 RESID 356 (C): N 124.003 124.003 116.941 7.062 RESID 356 (C): HA 3.823 3.823 4.051 -0.228 RESID 356 (C): CA 65.005 65.005 62.670 2.335 RESID 356 (C): CB 28.457 28.457 26.034 2.423 RESID 356 (C): H 8.367 8.367 7.384 0.983 RESID 357 (L): N 119.215 119.215 119.346 -0.131 RESID 357 (L): HA 3.935 3.935 4.035 -0.100 RESID 357 (L): CA 55.872 55.872 57.082 -1.210 RESID 357 (L): CB 41.937 41.937 41.509 0.428 RESID 357 (L): H 7.987 7.987 7.329 0.658 RESID 358 (A): N 120.997 120.997 121.599 -0.602 RESID 358 (A): HA 4.190 4.190 3.991 0.199 RESID 358 (A): CA 52.818 52.818 54.187 -1.369 RESID 358 (A): CB 18.606 18.606 18.252 0.354 RESID 358 (A): H 7.336 7.336 7.929 -0.593 RESID 359 (Q): N 117.963 117.963 118.032 -0.069 RESID 359 (Q): HA 4.238 4.238 4.011 0.227 RESID 359 (Q): CA 55.666 55.666 57.263 -1.597 RESID 359 (Q): CB 29.482 29.482 28.816 0.666 RESID 359 (Q): H 7.637 7.637 7.952 -0.315 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.347 -0.698 RESID 309 (L): -1.325 0.032 ----- -0.703 ----- 0.214 RESID 310 (Y): -0.346 0.236 ----- -1.938 -0.668 -0.298 RESID 311 (V): -3.439 -0.349 ----- -0.087 -0.029 0.216 RESID 312 (C): 4.496 -0.207 ----- -1.308 5.231 -0.531 RESID 313 (L): 2.860 0.084 ----- -0.253 0.497 0.122 RESID 314 (L): 1.385 0.444 ----- -0.417 0.807 0.952 RESID 315 (C): -0.272 0.533 ----- -2.082 2.910 0.216 RESID 316 (G): 5.241 ----- ----- 0.807 ----- -0.260 RESID 317 (S): 0.583 0.374 ----- ----- 1.151 0.402 RESID 318 (G): 6.931 ----- ----- -0.930 ----- 0.516 RESID 319 (N): 3.405 -0.039 ----- ----- -0.146 -0.046 RESID 320 (D): -4.115 -0.367 ----- 1.909 0.973 0.795 RESID 321 (E): -7.814 -0.216 ----- 1.057 ----- 0.847 RESID 322 (D): -0.663 -0.196 ----- -1.310 -1.486 0.506 RESID 323 (R): 2.522 -0.243 ----- 0.459 -0.247 0.366 RESID 324 (L): -0.689 -0.413 ----- -0.531 0.508 -1.171 RESID 325 (L): -1.328 -0.527 ----- 1.229 0.178 -0.967 RESID 326 (L): -5.415 -1.070 ----- 1.079 ----- -0.613 RESID 327 (C): -1.973 -0.032 ----- 2.728 2.352 0.334 RESID 328 (D): 1.071 ----- ----- ----- 0.625 0.626 RESID 329 (G): 7.185 ----- ----- -0.673 ----- 1.918 RESID 330 (C): 7.684 0.227 ----- ----- 4.663 0.130 RESID 331 (D): ----- 0.235 ----- ----- 0.020 ----- RESID 332 (D): -0.833 -0.096 ----- ----- -0.592 -0.595 RESID 333 (S): -0.138 0.685 ----- -1.294 0.319 -0.219 RESID 334 (Y): -1.118 0.784 ----- -1.262 1.047 -0.377 RESID 335 (H): 2.706 0.067 ----- 3.731 -0.829 0.244 RESID 336 (T): -5.263 -0.302 ----- -0.544 -2.866 0.797 RESID 337 (F): -1.455 -0.161 ----- ----- 0.289 -0.965 RESID 338 (C): 4.530 -0.178 ----- 2.025 4.716 0.187 RESID 339 (L): -1.750 -0.418 ----- -0.439 1.410 -1.238 RESID 340 (I): 4.275 -0.466 ----- -0.387 1.161 0.123 RESID 341 (P): ----- 0.526 ----- -0.770 2.124 ----- RESID 342 (P): ----- 0.103 ----- -0.797 -0.128 ----- RESID 343 (L): -3.594 0.181 ----- -0.918 1.010 -1.154 RESID 344 (H): ----- 0.084 ----- -0.445 0.482 ----- RESID 345 (D): -1.720 0.358 ----- ----- 0.677 0.977 RESID 346 (V): 1.671 -0.383 ----- 1.972 0.186 0.552 RESID 347 (P): ----- -0.081 ----- -0.484 -0.518 ----- RESID 348 (K): -1.405 -0.023 ----- 0.187 1.240 -0.010 RESID 349 (G): 0.434 ----- ----- -0.935 ----- 0.675 RESID 350 (D): -0.650 -0.203 ----- ----- 2.236 -0.132 RESID 351 (W): 1.528 -0.297 ----- 2.634 0.268 2.039 RESID 352 (R): 2.565 1.145 ----- -1.491 0.569 -0.732 RESID 353 (C): 6.640 -1.036 ----- 1.359 3.103 0.857 RESID 354 (P): ----- -0.122 ----- -0.021 ----- ----- RESID 355 (K): -0.233 0.050 ----- 0.381 0.167 0.000 RESID 356 (C): 7.062 -0.228 ----- 2.335 2.423 0.983 RESID 357 (L): -0.131 -0.100 ----- -1.210 0.428 0.658 RESID 358 (A): -0.602 0.199 ----- -1.369 0.354 -0.593 RESID 359 (Q): -0.069 0.227 ----- -1.597 0.666 -0.315 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 46 Average Difference: -0.618 +/- 3.501 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 47 Average Difference: 0.025 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 42 Average Difference: 0.007 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 45 Average Difference: -0.865 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 47 Average Difference: -0.098 +/- 0.740 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 119.941 -1.515 RESID 307 (V): HA 3.931 3.931 3.875 0.056 RESID 307 (V): CB 32.181 32.181 31.930 0.251 RESID 307 (V): H 7.927 7.927 8.583 -0.656 RESID 308 (D): CB 41.130 41.130 39.614 1.516 RESID 308 (D): H 7.897 7.897 8.293 -0.396 RESID 309 (L): N 117.182 117.182 118.964 -1.782 RESID 309 (L): HA 4.113 4.113 3.930 0.183 RESID 309 (L): CA 55.279 55.279 56.130 -0.851 RESID 309 (L): H 7.493 7.493 7.086 0.407 RESID 310 (Y): N 118.773 118.773 115.541 3.232 RESID 310 (Y): HA 4.538 4.538 4.350 0.188 RESID 310 (Y): CA 57.874 57.874 57.038 0.835 RESID 310 (Y): CB 37.551 37.551 37.864 -0.313 RESID 310 (Y): H 7.458 7.458 6.690 0.768 RESID 311 (V): N 118.252 118.252 117.336 0.916 RESID 311 (V): HA 3.976 3.976 4.322 -0.346 RESID 311 (V): CA 59.373 59.373 59.746 -0.373 RESID 311 (V): CB 35.587 35.587 34.714 0.873 RESID 311 (V): H 7.785 7.785 7.958 -0.173 RESID 312 (C): N 125.429 125.429 119.401 6.028 RESID 312 (C): HA 3.839 3.839 4.036 -0.197 RESID 312 (C): CA 58.415 58.415 59.348 -0.933 RESID 312 (C): CB 31.585 31.585 25.572 6.013 RESID 312 (C): H 7.531 7.531 7.985 -0.454 RESID 313 (L): N 130.689 130.689 127.702 2.987 RESID 313 (L): HA 3.891 3.891 3.854 0.037 RESID 313 (L): CA 57.173 57.173 57.487 -0.314 RESID 313 (L): CB 42.470 42.470 41.871 0.599 RESID 313 (L): H 8.453 8.453 7.923 0.530 RESID 314 (L): N 118.705 118.705 117.457 1.248 RESID 314 (L): HA 4.504 4.504 4.065 0.439 RESID 314 (L): CA 56.415 56.415 56.874 -0.459 RESID 314 (L): CB 42.668 42.668 41.824 0.844 RESID 314 (L): H 8.521 8.521 7.655 0.866 RESID 315 (C): N 117.143 117.143 116.560 0.583 RESID 315 (C): HA 5.045 5.045 4.542 0.503 RESID 315 (C): CA 58.541 58.541 59.999 -1.458 RESID 315 (C): CB 31.635 31.635 29.036 2.599 RESID 315 (C): H 8.143 8.143 7.856 0.287 RESID 316 (G): N 112.839 112.839 108.189 4.650 RESID 316 (G): CA 46.276 46.276 45.690 0.586 RESID 316 (G): H 7.936 7.936 8.132 -0.196 RESID 317 (S): N 115.704 115.704 115.433 0.271 RESID 317 (S): HA 4.839 4.839 4.492 0.347 RESID 317 (S): CB 64.609 64.609 63.397 1.212 RESID 317 (S): H 8.546 8.546 8.147 0.399 RESID 318 (G): N 115.910 115.910 109.770 6.140 RESID 318 (G): CA 44.994 44.994 46.009 -1.015 RESID 318 (G): H 9.167 9.167 8.723 0.444 RESID 319 (N): N 117.682 117.682 113.741 3.941 RESID 319 (N): HA 4.599 4.599 4.626 -0.027 RESID 319 (N): CB 38.457 38.457 38.687 -0.230 RESID 319 (N): H 8.113 8.113 8.207 -0.094 RESID 320 (D): N 117.820 117.820 122.375 -4.555 RESID 320 (D): HA 4.320 4.320 4.683 -0.363 RESID 320 (D): CA 56.114 56.114 54.200 1.914 RESID 320 (D): CB 40.355 40.355 39.476 0.879 RESID 320 (D): H 9.087 9.087 8.217 0.870 RESID 321 (E): N 115.267 115.267 123.206 -7.939 RESID 321 (E): HA 3.720 3.720 3.939 -0.219 RESID 321 (E): CA 60.460 60.460 59.474 0.986 RESID 321 (E): H 8.859 8.859 8.025 0.834 RESID 322 (D): N 115.313 115.313 115.802 -0.489 RESID 322 (D): HA 4.298 4.298 4.493 -0.195 RESID 322 (D): CA 54.579 54.579 55.936 -1.357 RESID 322 (D): CB 39.136 39.136 40.631 -1.495 RESID 322 (D): H 9.182 9.182 8.674 0.508 RESID 323 (R): N 118.426 118.426 116.612 1.814 RESID 323 (R): HA 4.314 4.314 4.582 -0.268 RESID 323 (R): CA 54.783 54.783 54.737 0.046 RESID 323 (R): CB 31.199 31.199 31.428 -0.229 RESID 323 (R): H 7.902 7.902 7.618 0.284 RESID 324 (L): N 124.096 124.096 124.787 -0.691 RESID 324 (L): HA 4.096 4.096 4.545 -0.449 RESID 324 (L): CA 53.950 53.950 55.047 -1.097 RESID 324 (L): CB 41.658 41.658 42.105 -0.447 RESID 324 (L): H 7.132 7.132 8.263 -1.131 RESID 325 (L): N 125.564 125.564 127.575 -2.011 RESID 325 (L): HA 4.129 4.129 4.688 -0.559 RESID 325 (L): CA 54.405 54.405 53.135 1.270 RESID 325 (L): CB 43.036 43.036 42.735 0.301 RESID 325 (L): H 8.134 8.134 9.081 -0.947 RESID 326 (L): N 118.623 118.623 123.997 -5.374 RESID 326 (L): HA 4.130 4.130 5.078 -0.948 RESID 326 (L): CA 54.580 54.580 53.614 0.967 RESID 326 (L): H 7.684 7.684 8.313 -0.629 RESID 327 (C): N 125.449 125.449 127.163 -1.714 RESID 327 (C): HA 4.595 4.595 4.585 0.010 RESID 327 (C): CA 60.667 60.667 57.767 2.900 RESID 327 (C): CB 30.903 30.903 28.470 2.433 RESID 327 (C): H 8.913 8.913 8.450 0.463 RESID 328 (D): N 129.303 129.303 128.256 1.047 RESID 328 (D): CB 41.512 41.512 40.867 0.645 RESID 328 (D): H 9.432 9.432 8.770 0.662 RESID 329 (G): N 114.897 114.897 107.591 7.306 RESID 329 (G): CA 46.054 46.054 46.661 -0.607 RESID 329 (G): H 10.289 10.289 8.326 1.963 RESID 330 (C): N 121.696 121.696 113.921 7.775 RESID 330 (C): HA 4.850 4.850 4.572 0.278 RESID 330 (C): CB 33.094 33.094 28.384 4.710 RESID 330 (C): H 8.128 8.128 7.958 0.170 RESID 331 (D): HA 4.818 4.818 4.519 0.299 RESID 331 (D): CB 41.377 41.377 41.227 0.150 RESID 332 (D): N 121.279 121.279 120.369 0.910 RESID 332 (D): HA 4.793 4.793 4.453 0.340 RESID 332 (D): CB 42.346 42.346 42.658 -0.312 RESID 332 (D): H 8.271 8.271 8.779 -0.508 RESID 333 (S): N 112.885 112.885 112.070 0.815 RESID 333 (S): HA 5.880 5.880 5.022 0.858 RESID 333 (S): CA 56.390 56.390 57.355 -0.965 RESID 333 (S): CB 66.089 66.089 66.035 0.054 RESID 333 (S): H 7.819 7.819 7.979 -0.160 RESID 334 (Y): N 119.816 119.816 120.000 -0.184 RESID 334 (Y): HA 5.372 5.372 4.562 0.810 RESID 334 (Y): CA 56.183 56.183 57.723 -1.540 RESID 334 (Y): CB 44.513 44.513 43.516 0.997 RESID 334 (Y): H 8.592 8.592 8.649 -0.057 RESID 335 (H): N 122.340 122.340 119.217 3.123 RESID 335 (H): HA 5.193 5.193 5.035 0.158 RESID 335 (H): CA 58.016 58.016 54.624 3.392 RESID 335 (H): CB 30.573 30.573 31.181 -0.609 RESID 335 (H): H 8.975 8.975 8.770 0.205 RESID 336 (T): N 112.321 112.321 118.193 -5.872 RESID 336 (T): HA 3.569 3.569 3.849 -0.280 RESID 336 (T): CA 64.792 64.792 65.507 -0.715 RESID 336 (T): CB 65.853 65.853 68.799 -2.946 RESID 336 (T): H 8.721 8.721 8.006 0.715 RESID 337 (F): N 110.965 110.965 113.165 -2.200 RESID 337 (F): HA 4.623 4.623 4.759 -0.136 RESID 337 (F): CB 37.698 37.698 37.579 0.119 RESID 337 (F): H 6.503 6.503 7.413 -0.910 RESID 338 (C): N 123.523 123.523 119.026 4.497 RESID 338 (C): HA 4.368 4.368 4.547 -0.179 RESID 338 (C): CA 61.854 61.854 59.874 1.980 RESID 338 (C): CB 31.130 31.130 26.362 4.768 RESID 338 (C): H 7.299 7.299 7.106 0.193 RESID 339 (L): N 119.082 119.082 120.781 -1.699 RESID 339 (L): HA 3.946 3.946 4.379 -0.433 RESID 339 (L): CA 55.368 55.368 55.765 -0.397 RESID 339 (L): CB 44.141 44.141 42.782 1.359 RESID 339 (L): H 6.423 6.423 7.661 -1.238 RESID 340 (I): N 117.875 117.875 113.555 4.320 RESID 340 (I): HA 4.221 4.221 4.690 -0.469 RESID 340 (I): CA 57.694 57.694 58.064 -0.370 RESID 340 (I): CB 40.082 40.082 38.971 1.111 RESID 340 (I): H 8.037 8.037 7.905 0.132 RESID 341 (P): HA 5.003 5.003 4.473 0.530 RESID 341 (P): CA 62.027 62.027 62.780 -0.753 RESID 341 (P): CB 33.032 33.032 30.900 2.132 RESID 342 (P): HA 4.386 4.386 4.273 0.113 RESID 342 (P): CA 62.874 62.874 63.545 -0.671 RESID 342 (P): CB 32.103 32.103 32.197 -0.094 RESID 343 (L): N 119.708 119.708 124.420 -4.712 RESID 343 (L): HA 4.486 4.486 4.307 0.179 RESID 343 (L): CA 53.310 53.310 54.194 -0.884 RESID 343 (L): CB 43.415 43.415 42.248 1.167 RESID 343 (L): H 7.666 7.666 8.868 -1.202 RESID 344 (H): HA 4.356 4.356 4.257 0.099 RESID 344 (H): CA 57.617 57.617 58.369 -0.752 RESID 344 (H): CB 30.462 30.462 30.262 0.200 RESID 345 (D): N 115.261 115.261 115.095 0.166 RESID 345 (D): HA 4.794 4.794 4.467 0.327 RESID 345 (D): CB 43.637 43.637 42.788 0.849 RESID 345 (D): H 7.517 7.517 7.622 -0.105 RESID 346 (V): N 123.315 123.315 116.501 6.814 RESID 346 (V): HA 3.707 3.707 4.152 -0.445 RESID 346 (V): CA 61.050 61.050 59.984 1.066 RESID 346 (V): CB 32.389 32.389 30.237 2.152 RESID 346 (V): H 8.773 8.773 8.175 0.598 RESID 347 (P): HA 4.351 4.351 4.317 0.034 RESID 347 (P): CA 62.858 62.858 63.125 -0.267 RESID 347 (P): CB 31.746 31.746 32.631 -0.885 RESID 348 (K): N 121.135 121.135 120.188 0.947 RESID 348 (K): HA 4.191 4.191 4.241 -0.050 RESID 348 (K): CA 56.833 56.833 56.769 0.064 RESID 348 (K): CB 32.537 32.537 32.222 0.315 RESID 348 (K): H 8.581 8.581 8.368 0.213 RESID 349 (G): N 108.616 108.616 108.133 0.483 RESID 349 (G): CA 43.970 43.970 45.032 -1.062 RESID 349 (G): H 8.286 8.286 8.080 0.206 RESID 350 (D): N 120.253 120.253 121.198 -0.945 RESID 350 (D): HA 4.638 4.638 4.821 -0.183 RESID 350 (D): CB 41.863 41.863 38.856 3.006 RESID 350 (D): H 8.235 8.235 8.619 -0.384 RESID 351 (W): N 124.443 124.443 121.703 2.740 RESID 351 (W): HA 4.494 4.494 4.816 -0.322 RESID 351 (W): CA 59.903 59.903 56.914 2.989 RESID 351 (W): CB 31.221 31.221 31.570 -0.349 RESID 351 (W): H 9.548 9.548 7.455 2.093 RESID 352 (R): N 124.482 124.482 122.133 2.349 RESID 352 (R): HA 4.966 4.966 3.746 1.220 RESID 352 (R): CA 52.486 52.486 53.891 -1.405 RESID 352 (R): CB 33.767 33.767 33.191 0.576 RESID 352 (R): H 6.761 6.761 7.527 -0.766 RESID 353 (C): N 124.884 124.884 118.961 5.923 RESID 353 (C): HA 3.709 3.709 4.589 -0.880 RESID 353 (C): CA 56.662 56.662 55.824 0.838 RESID 353 (C): CB 29.954 29.954 26.535 3.419 RESID 353 (C): H 8.955 8.955 8.026 0.929 RESID 354 (P): HA 3.961 3.961 4.072 -0.111 RESID 354 (P): CA 65.401 65.401 65.376 0.025 RESID 355 (K): N 118.518 118.518 118.715 -0.197 RESID 355 (K): HA 4.053 4.053 3.982 0.071 RESID 355 (K): CA 59.467 59.467 59.080 0.387 RESID 355 (K): CB 32.404 32.404 32.212 0.192 RESID 355 (K): H 7.769 7.769 7.739 0.030 RESID 356 (C): N 124.003 124.003 117.079 6.924 RESID 356 (C): HA 3.823 3.823 4.053 -0.230 RESID 356 (C): CA 65.005 65.005 62.752 2.253 RESID 356 (C): CB 28.457 28.457 25.933 2.524 RESID 356 (C): H 8.367 8.367 7.413 0.954 RESID 357 (L): N 119.215 119.215 120.208 -0.993 RESID 357 (L): HA 3.935 3.935 4.031 -0.096 RESID 357 (L): CA 55.872 55.872 57.170 -1.298 RESID 357 (L): CB 41.937 41.937 41.470 0.467 RESID 357 (L): H 7.987 7.987 7.313 0.674 RESID 358 (A): N 120.997 120.997 120.698 0.299 RESID 358 (A): HA 4.190 4.190 4.050 0.140 RESID 358 (A): CA 52.818 52.818 54.166 -1.348 RESID 358 (A): CB 18.606 18.606 18.255 0.351 RESID 358 (A): H 7.336 7.336 7.880 -0.544 RESID 359 (Q): N 117.963 117.963 117.358 0.605 RESID 359 (Q): HA 4.238 4.238 4.042 0.196 RESID 359 (Q): CA 55.666 55.666 56.527 -0.861 RESID 359 (Q): CB 29.482 29.482 28.849 0.633 RESID 359 (Q): H 7.637 7.637 7.804 -0.167 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.516 -0.396 RESID 309 (L): -1.782 0.183 ----- -0.851 ----- 0.407 RESID 310 (Y): 3.232 0.188 ----- 0.835 -0.313 0.768 RESID 311 (V): 0.916 -0.346 ----- -0.373 0.873 -0.173 RESID 312 (C): 6.028 -0.197 ----- -0.933 6.013 -0.454 RESID 313 (L): 2.987 0.037 ----- -0.314 0.599 0.530 RESID 314 (L): 1.248 0.439 ----- -0.459 0.844 0.866 RESID 315 (C): 0.583 0.503 ----- -1.458 2.599 0.287 RESID 316 (G): 4.650 ----- ----- 0.586 ----- -0.196 RESID 317 (S): 0.271 0.347 ----- ----- 1.212 0.399 RESID 318 (G): 6.140 ----- ----- -1.015 ----- 0.444 RESID 319 (N): 3.941 -0.027 ----- ----- -0.230 -0.094 RESID 320 (D): -4.555 -0.363 ----- 1.914 0.879 0.870 RESID 321 (E): -7.939 -0.219 ----- 0.986 ----- 0.834 RESID 322 (D): -0.489 -0.195 ----- -1.357 -1.495 0.508 RESID 323 (R): 1.814 -0.268 ----- 0.046 -0.229 0.284 RESID 324 (L): -0.691 -0.449 ----- -1.097 -0.447 -1.131 RESID 325 (L): -2.011 -0.559 ----- 1.270 0.301 -0.947 RESID 326 (L): -5.374 -0.948 ----- 0.967 ----- -0.629 RESID 327 (C): -1.714 0.010 ----- 2.900 2.433 0.463 RESID 328 (D): 1.047 ----- ----- ----- 0.645 0.662 RESID 329 (G): 7.306 ----- ----- -0.607 ----- 1.963 RESID 330 (C): 7.775 0.278 ----- ----- 4.710 0.170 RESID 331 (D): ----- 0.299 ----- ----- 0.150 ----- RESID 332 (D): 0.910 0.340 ----- ----- -0.312 -0.508 RESID 333 (S): 0.815 0.858 ----- -0.965 0.054 -0.160 RESID 334 (Y): -0.184 0.810 ----- -1.540 0.997 -0.057 RESID 335 (H): 3.123 0.158 ----- 3.392 -0.609 0.205 RESID 336 (T): -5.872 -0.280 ----- -0.715 -2.946 0.715 RESID 337 (F): -2.200 -0.136 ----- ----- 0.119 -0.910 RESID 338 (C): 4.497 -0.179 ----- 1.980 4.768 0.193 RESID 339 (L): -1.699 -0.433 ----- -0.397 1.359 -1.238 RESID 340 (I): 4.320 -0.469 ----- -0.370 1.111 0.132 RESID 341 (P): ----- 0.530 ----- -0.753 2.132 ----- RESID 342 (P): ----- 0.113 ----- -0.671 -0.094 ----- RESID 343 (L): -4.712 0.179 ----- -0.884 1.167 -1.202 RESID 344 (H): ----- 0.099 ----- -0.752 0.200 ----- RESID 345 (D): 0.166 0.327 ----- ----- 0.849 -0.105 RESID 346 (V): 6.814 -0.445 ----- 1.066 2.152 0.598 RESID 347 (P): ----- 0.034 ----- -0.267 -0.885 ----- RESID 348 (K): 0.947 -0.050 ----- 0.064 0.315 0.213 RESID 349 (G): 0.483 ----- ----- -1.062 ----- 0.206 RESID 350 (D): -0.945 -0.183 ----- ----- 3.006 -0.384 RESID 351 (W): 2.740 -0.322 ----- 2.989 -0.349 2.093 RESID 352 (R): 2.349 1.220 ----- -1.405 0.576 -0.766 RESID 353 (C): 5.923 -0.880 ----- 0.838 3.419 0.929 RESID 354 (P): ----- -0.111 ----- 0.025 ----- ----- RESID 355 (K): -0.197 0.071 ----- 0.387 0.192 0.030 RESID 356 (C): 6.924 -0.230 ----- 2.253 2.524 0.954 RESID 357 (L): -0.993 -0.096 ----- -1.298 0.467 0.674 RESID 358 (A): 0.299 0.140 ----- -1.348 0.351 -0.544 RESID 359 (Q): 0.605 0.196 ----- -0.861 0.633 -0.167 DATA CS_STAT_INFO N RMS: 3.724 ppm Count: 46 Average Difference: -1.000 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 47 Average Difference: -0.001 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 42 Average Difference: -0.018 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.869 ppm Count: 45 Average Difference: -0.922 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 47 Average Difference: -0.121 +/- 0.724 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.426 118.426 120.173 -1.747 RESID 307 (V): HA 3.931 3.931 3.876 0.055 RESID 307 (V): CB 32.181 32.181 32.211 -0.030 RESID 307 (V): H 7.927 7.927 8.680 -0.753 RESID 308 (D): CB 41.130 41.130 39.643 1.487 RESID 308 (D): H 7.897 7.897 8.407 -0.510 RESID 309 (L): N 117.182 117.182 119.705 -2.523 RESID 309 (L): HA 4.113 4.113 3.929 0.184 RESID 309 (L): CA 55.279 55.279 56.408 -1.129 RESID 309 (L): H 7.493 7.493 7.014 0.479 RESID 310 (Y): N 118.773 118.773 115.431 3.342 RESID 310 (Y): HA 4.538 4.538 4.416 0.122 RESID 310 (Y): CA 57.874 57.874 57.662 0.212 RESID 310 (Y): CB 37.551 37.551 37.652 -0.101 RESID 310 (Y): H 7.458 7.458 6.364 1.094 RESID 311 (V): N 118.252 118.252 117.372 0.880 RESID 311 (V): HA 3.976 3.976 4.284 -0.308 RESID 311 (V): CA 59.373 59.373 59.465 -0.092 RESID 311 (V): CB 35.587 35.587 35.656 -0.069 RESID 311 (V): H 7.785 7.785 7.621 0.164 RESID 312 (C): N 125.429 125.429 120.447 4.982 RESID 312 (C): HA 3.839 3.839 4.006 -0.167 RESID 312 (C): CA 58.415 58.415 59.023 -0.608 RESID 312 (C): CB 31.585 31.585 26.256 5.330 RESID 312 (C): H 7.531 7.531 8.067 -0.536 RESID 313 (L): N 130.689 130.689 127.272 3.417 RESID 313 (L): HA 3.891 3.891 3.826 0.065 RESID 313 (L): CA 57.173 57.173 57.538 -0.365 RESID 313 (L): CB 42.470 42.470 40.882 1.589 RESID 313 (L): H 8.453 8.453 8.252 0.201 RESID 314 (L): N 118.705 118.705 116.967 1.738 RESID 314 (L): HA 4.504 4.504 4.081 0.423 RESID 314 (L): CA 56.415 56.415 56.862 -0.447 RESID 314 (L): CB 42.668 42.668 41.844 0.824 RESID 314 (L): H 8.521 8.521 7.610 0.911 RESID 315 (C): N 117.143 117.143 116.785 0.358 RESID 315 (C): HA 5.045 5.045 4.513 0.532 RESID 315 (C): CA 58.541 58.541 60.618 -2.077 RESID 315 (C): CB 31.635 31.635 29.023 2.612 RESID 315 (C): H 8.143 8.143 7.929 0.214 RESID 316 (G): N 112.839 112.839 107.786 5.053 RESID 316 (G): CA 46.276 46.276 45.628 0.648 RESID 316 (G): H 7.936 7.936 8.476 -0.540 RESID 317 (S): N 115.704 115.704 115.419 0.285 RESID 317 (S): HA 4.839 4.839 4.461 0.378 RESID 317 (S): CB 64.609 64.609 63.512 1.097 RESID 317 (S): H 8.546 8.546 8.095 0.451 RESID 318 (G): N 115.910 115.910 109.277 6.633 RESID 318 (G): CA 44.994 44.994 45.856 -0.862 RESID 318 (G): H 9.167 9.167 8.708 0.459 RESID 319 (N): N 117.682 117.682 113.606 4.076 RESID 319 (N): HA 4.599 4.599 4.579 0.020 RESID 319 (N): CB 38.457 38.457 38.849 -0.392 RESID 319 (N): H 8.113 8.113 8.183 -0.070 RESID 320 (D): N 117.820 117.820 122.160 -4.340 RESID 320 (D): HA 4.320 4.320 4.699 -0.379 RESID 320 (D): CA 56.114 56.114 53.333 2.781 RESID 320 (D): CB 40.355 40.355 40.434 -0.079 RESID 320 (D): H 9.087 9.087 8.115 0.972 RESID 321 (E): N 115.267 115.267 124.384 -9.117 RESID 321 (E): HA 3.720 3.720 4.005 -0.285 RESID 321 (E): CA 60.460 60.460 59.053 1.407 RESID 321 (E): H 8.859 8.859 8.310 0.549 RESID 322 (D): N 115.313 115.313 118.253 -2.940 RESID 322 (D): HA 4.298 4.298 4.556 -0.258 RESID 322 (D): CA 54.579 54.579 55.567 -0.988 RESID 322 (D): CB 39.136 39.136 41.089 -1.953 RESID 322 (D): H 9.182 9.182 8.076 1.106 RESID 323 (R): N 118.426 118.426 116.182 2.244 RESID 323 (R): HA 4.314 4.314 4.523 -0.209 RESID 323 (R): CA 54.783 54.783 54.270 0.513 RESID 323 (R): CB 31.199 31.199 31.390 -0.191 RESID 323 (R): H 7.902 7.902 7.726 0.176 RESID 324 (L): N 124.096 124.096 124.043 0.053 RESID 324 (L): HA 4.096 4.096 4.562 -0.466 RESID 324 (L): CA 53.950 53.950 54.748 -0.798 RESID 324 (L): CB 41.658 41.658 42.387 -0.729 RESID 324 (L): H 7.132 7.132 8.194 -1.062 RESID 325 (L): N 125.564 125.564 126.643 -1.079 RESID 325 (L): HA 4.129 4.129 4.687 -0.558 RESID 325 (L): CA 54.405 54.405 53.095 1.310 RESID 325 (L): CB 43.036 43.036 42.811 0.225 RESID 325 (L): H 8.134 8.134 9.085 -0.951 RESID 326 (L): N 118.623 118.623 123.971 -5.348 RESID 326 (L): HA 4.130 4.130 5.131 -1.001 RESID 326 (L): CA 54.580 54.580 53.743 0.837 RESID 326 (L): H 7.684 7.684 8.331 -0.647 RESID 327 (C): N 125.449 125.449 127.564 -2.115 RESID 327 (C): HA 4.595 4.595 4.657 -0.062 RESID 327 (C): CA 60.667 60.667 58.029 2.638 RESID 327 (C): CB 30.903 30.903 28.599 2.304 RESID 327 (C): H 8.913 8.913 8.497 0.416 RESID 328 (D): N 129.303 129.303 127.198 2.105 RESID 328 (D): CB 41.512 41.512 40.931 0.581 RESID 328 (D): H 9.432 9.432 8.773 0.659 RESID 329 (G): N 114.897 114.897 107.187 7.710 RESID 329 (G): CA 46.054 46.054 46.785 -0.731 RESID 329 (G): H 10.289 10.289 8.202 2.087 RESID 330 (C): N 121.696 121.696 113.463 8.233 RESID 330 (C): HA 4.850 4.850 4.592 0.258 RESID 330 (C): CB 33.094 33.094 28.413 4.681 RESID 330 (C): H 8.128 8.128 7.949 0.179 RESID 331 (D): HA 4.818 4.818 4.610 0.208 RESID 331 (D): CB 41.377 41.377 41.175 0.202 RESID 332 (D): N 121.279 121.279 122.367 -1.088 RESID 332 (D): HA 4.793 4.793 4.606 0.187 RESID 332 (D): CB 42.346 42.346 43.158 -0.812 RESID 332 (D): H 8.271 8.271 8.803 -0.532 RESID 333 (S): N 112.885 112.885 113.354 -0.469 RESID 333 (S): HA 5.880 5.880 5.015 0.865 RESID 333 (S): CA 56.390 56.390 57.655 -1.265 RESID 333 (S): CB 66.089 66.089 65.509 0.580 RESID 333 (S): H 7.819 7.819 8.128 -0.309 RESID 334 (Y): N 119.816 119.816 121.146 -1.330 RESID 334 (Y): HA 5.372 5.372 4.560 0.812 RESID 334 (Y): CA 56.183 56.183 57.485 -1.302 RESID 334 (Y): CB 44.513 44.513 43.483 1.030 RESID 334 (Y): H 8.592 8.592 8.824 -0.232 RESID 335 (H): N 122.340 122.340 119.166 3.174 RESID 335 (H): HA 5.193 5.193 5.072 0.121 RESID 335 (H): CA 58.016 58.016 54.548 3.468 RESID 335 (H): CB 30.573 30.573 31.321 -0.748 RESID 335 (H): H 8.975 8.975 8.765 0.210 RESID 336 (T): N 112.321 112.321 118.020 -5.699 RESID 336 (T): HA 3.569 3.569 3.828 -0.259 RESID 336 (T): CA 64.792 64.792 65.542 -0.750 RESID 336 (T): CB 65.853 65.853 68.837 -2.984 RESID 336 (T): H 8.721 8.721 7.976 0.745 RESID 337 (F): N 110.965 110.965 112.379 -1.414 RESID 337 (F): HA 4.623 4.623 4.795 -0.172 RESID 337 (F): CB 37.698 37.698 37.558 0.140 RESID 337 (F): H 6.503 6.503 7.368 -0.865 RESID 338 (C): N 123.523 123.523 119.021 4.502 RESID 338 (C): HA 4.368 4.368 4.555 -0.187 RESID 338 (C): CA 61.854 61.854 59.843 2.011 RESID 338 (C): CB 31.130 31.130 26.527 4.603 RESID 338 (C): H 7.299 7.299 7.244 0.055 RESID 339 (L): N 119.082 119.082 120.585 -1.503 RESID 339 (L): HA 3.946 3.946 4.565 -0.619 RESID 339 (L): CA 55.368 55.368 55.756 -0.388 RESID 339 (L): CB 44.141 44.141 42.917 1.224 RESID 339 (L): H 6.423 6.423 7.679 -1.256 RESID 340 (I): N 117.875 117.875 113.638 4.237 RESID 340 (I): HA 4.221 4.221 4.689 -0.468 RESID 340 (I): CA 57.694 57.694 58.093 -0.399 RESID 340 (I): CB 40.082 40.082 38.922 1.159 RESID 340 (I): H 8.037 8.037 7.912 0.125 RESID 341 (P): HA 5.003 5.003 4.477 0.526 RESID 341 (P): CA 62.027 62.027 62.797 -0.770 RESID 341 (P): CB 33.032 33.032 30.912 2.120 RESID 342 (P): HA 4.386 4.386 4.287 0.099 RESID 342 (P): CA 62.874 62.874 63.674 -0.800 RESID 342 (P): CB 32.103 32.103 32.238 -0.135 RESID 343 (L): N 119.708 119.708 123.293 -3.585 RESID 343 (L): HA 4.486 4.486 4.162 0.324 RESID 343 (L): CA 53.310 53.310 54.285 -0.975 RESID 343 (L): CB 43.415 43.415 42.456 0.959 RESID 343 (L): H 7.666 7.666 8.702 -1.036 RESID 344 (H): HA 4.356 4.356 4.316 0.040 RESID 344 (H): CA 57.617 57.617 58.123 -0.506 RESID 344 (H): CB 30.462 30.462 30.145 0.317 RESID 345 (D): N 115.261 115.261 114.544 0.717 RESID 345 (D): HA 4.794 4.794 4.448 0.346 RESID 345 (D): CB 43.637 43.637 42.433 1.204 RESID 345 (D): H 7.517 7.517 7.780 -0.263 RESID 346 (V): N 123.315 123.315 122.422 0.893 RESID 346 (V): HA 3.707 3.707 4.047 -0.340 RESID 346 (V): CA 61.050 61.050 60.522 0.528 RESID 346 (V): CB 32.389 32.389 31.382 1.007 RESID 346 (V): H 8.773 8.773 8.371 0.402 RESID 347 (P): HA 4.351 4.351 4.392 -0.041 RESID 347 (P): CA 62.858 62.858 63.053 -0.195 RESID 347 (P): CB 31.746 31.746 32.230 -0.484 RESID 348 (K): N 121.135 121.135 120.482 0.653 RESID 348 (K): HA 4.191 4.191 4.233 -0.042 RESID 348 (K): CA 56.833 56.833 56.818 0.015 RESID 348 (K): CB 32.537 32.537 31.980 0.557 RESID 348 (K): H 8.581 8.581 8.521 0.060 RESID 349 (G): N 108.616 108.616 108.418 0.198 RESID 349 (G): CA 43.970 43.970 45.092 -1.122 RESID 349 (G): H 8.286 8.286 8.082 0.204 RESID 350 (D): N 120.253 120.253 118.657 1.596 RESID 350 (D): HA 4.638 4.638 4.763 -0.125 RESID 350 (D): CB 41.863 41.863 39.925 1.938 RESID 350 (D): H 8.235 8.235 8.417 -0.182 RESID 351 (W): N 124.443 124.443 121.318 3.125 RESID 351 (W): HA 4.494 4.494 4.866 -0.372 RESID 351 (W): CA 59.903 59.903 57.177 2.726 RESID 351 (W): CB 31.221 31.221 31.949 -0.728 RESID 351 (W): H 9.548 9.548 7.248 2.300 RESID 352 (R): N 124.482 124.482 121.821 2.661 RESID 352 (R): HA 4.966 4.966 3.769 1.197 RESID 352 (R): CA 52.486 52.486 53.564 -1.078 RESID 352 (R): CB 33.767 33.767 33.546 0.221 RESID 352 (R): H 6.761 6.761 7.235 -0.474 RESID 353 (C): N 124.884 124.884 119.258 5.626 RESID 353 (C): HA 3.709 3.709 4.781 -1.072 RESID 353 (C): CA 56.662 56.662 55.407 1.255 RESID 353 (C): CB 29.954 29.954 27.236 2.718 RESID 353 (C): H 8.955 8.955 7.856 1.099 RESID 354 (P): HA 3.961 3.961 4.079 -0.118 RESID 354 (P): CA 65.401 65.401 65.212 0.189 RESID 355 (K): N 118.518 118.518 118.001 0.517 RESID 355 (K): HA 4.053 4.053 3.988 0.065 RESID 355 (K): CA 59.467 59.467 59.336 0.131 RESID 355 (K): CB 32.404 32.404 32.190 0.214 RESID 355 (K): H 7.769 7.769 7.828 -0.059 RESID 356 (C): N 124.003 124.003 115.840 8.163 RESID 356 (C): HA 3.823 3.823 4.324 -0.501 RESID 356 (C): CA 65.005 65.005 60.464 4.541 RESID 356 (C): CB 28.457 28.457 26.110 2.347 RESID 356 (C): H 8.367 8.367 7.444 0.923 RESID 357 (L): N 119.215 119.215 121.609 -2.394 RESID 357 (L): HA 3.935 3.935 3.994 -0.059 RESID 357 (L): CA 55.872 55.872 57.140 -1.268 RESID 357 (L): CB 41.937 41.937 41.366 0.571 RESID 357 (L): H 7.987 7.987 7.320 0.667 RESID 358 (A): N 120.997 120.997 120.331 0.666 RESID 358 (A): HA 4.190 4.190 4.034 0.156 RESID 358 (A): CA 52.818 52.818 54.264 -1.446 RESID 358 (A): CB 18.606 18.606 18.346 0.260 RESID 358 (A): H 7.336 7.336 8.227 -0.891 RESID 359 (Q): N 117.963 117.963 117.844 0.119 RESID 359 (Q): HA 4.238 4.238 4.080 0.158 RESID 359 (Q): CA 55.666 55.666 57.050 -1.384 RESID 359 (Q): CB 29.482 29.482 28.457 1.025 RESID 359 (Q): H 7.637 7.637 7.871 -0.234 N HA C CA CB H RESID 308 (D): ----- ----- ----- ----- 1.487 -0.510 RESID 309 (L): -2.523 0.184 ----- -1.129 ----- 0.479 RESID 310 (Y): 3.342 0.122 ----- 0.212 -0.101 1.094 RESID 311 (V): 0.880 -0.308 ----- -0.092 -0.069 0.164 RESID 312 (C): 4.982 -0.167 ----- -0.608 5.330 -0.536 RESID 313 (L): 3.417 0.065 ----- -0.365 1.589 0.201 RESID 314 (L): 1.738 0.423 ----- -0.447 0.824 0.911 RESID 315 (C): 0.358 0.532 ----- -2.077 2.612 0.214 RESID 316 (G): 5.053 ----- ----- 0.648 ----- -0.540 RESID 317 (S): 0.285 0.378 ----- ----- 1.097 0.451 RESID 318 (G): 6.633 ----- ----- -0.862 ----- 0.459 RESID 319 (N): 4.076 0.020 ----- ----- -0.392 -0.070 RESID 320 (D): -4.340 -0.379 ----- 2.781 -0.079 0.972 RESID 321 (E): -9.117 -0.285 ----- 1.407 ----- 0.549 RESID 322 (D): -2.940 -0.258 ----- -0.988 -1.953 1.106 RESID 323 (R): 2.244 -0.209 ----- 0.513 -0.191 0.176 RESID 324 (L): 0.053 -0.466 ----- -0.798 -0.729 -1.062 RESID 325 (L): -1.079 -0.558 ----- 1.310 0.225 -0.951 RESID 326 (L): -5.348 -1.001 ----- 0.837 ----- -0.647 RESID 327 (C): -2.115 -0.062 ----- 2.638 2.304 0.416 RESID 328 (D): 2.105 ----- ----- ----- 0.581 0.659 RESID 329 (G): 7.710 ----- ----- -0.731 ----- 2.087 RESID 330 (C): 8.233 0.258 ----- ----- 4.681 0.179 RESID 331 (D): ----- 0.208 ----- ----- 0.202 ----- RESID 332 (D): -1.088 0.187 ----- ----- -0.812 -0.532 RESID 333 (S): -0.469 0.865 ----- -1.265 0.580 -0.309 RESID 334 (Y): -1.330 0.812 ----- -1.302 1.030 -0.232 RESID 335 (H): 3.174 0.121 ----- 3.468 -0.748 0.210 RESID 336 (T): -5.699 -0.259 ----- -0.750 -2.984 0.745 RESID 337 (F): -1.414 -0.172 ----- ----- 0.140 -0.865 RESID 338 (C): 4.502 -0.187 ----- 2.011 4.603 0.055 RESID 339 (L): -1.503 -0.619 ----- -0.388 1.224 -1.256 RESID 340 (I): 4.237 -0.468 ----- -0.399 1.159 0.125 RESID 341 (P): ----- 0.526 ----- -0.770 2.120 ----- RESID 342 (P): ----- 0.099 ----- -0.800 -0.135 ----- RESID 343 (L): -3.585 0.324 ----- -0.975 0.959 -1.036 RESID 344 (H): ----- 0.040 ----- -0.506 0.317 ----- RESID 345 (D): 0.717 0.346 ----- ----- 1.204 -0.263 RESID 346 (V): 0.893 -0.340 ----- 0.528 1.007 0.402 RESID 347 (P): ----- -0.041 ----- -0.195 -0.484 ----- RESID 348 (K): 0.653 -0.042 ----- 0.015 0.557 0.060 RESID 349 (G): 0.198 ----- ----- -1.122 ----- 0.204 RESID 350 (D): 1.596 -0.125 ----- ----- 1.938 -0.182 RESID 351 (W): 3.125 -0.372 ----- 2.726 -0.728 2.300 RESID 352 (R): 2.661 1.197 ----- -1.078 0.221 -0.474 RESID 353 (C): 5.626 -1.072 ----- 1.255 2.718 1.099 RESID 354 (P): ----- -0.118 ----- 0.189 ----- ----- RESID 355 (K): 0.517 0.065 ----- 0.131 0.214 -0.059 RESID 356 (C): 8.163 -0.501 ----- 4.541 2.347 0.923 RESID 357 (L): -2.394 -0.059 ----- -1.268 0.571 0.667 RESID 358 (A): 0.666 0.156 ----- -1.446 0.260 -0.891 RESID 359 (Q): 0.119 0.158 ----- -1.384 1.025 -0.234 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 46 Average Difference: -0.897 +/- 3.708 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 47 Average Difference: 0.020 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 42 Average Difference: -0.083 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 45 Average Difference: -0.793 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 47 Average Difference: -0.117 +/- 0.768 ppm