For BMRB entry 19941: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 127.087 -8.416 RESID 370 (A): HA 4.381 4.381 4.506 -0.125 RESID 370 (A): C 177.611 177.611 176.645 0.966 RESID 370 (A): CA 57.681 57.681 52.300 5.381 RESID 370 (A): CB 18.519 18.519 19.420 -0.901 RESID 370 (A): H 8.327 8.327 8.131 0.196 RESID 371 (D): N 117.937 117.937 121.663 -3.726 RESID 371 (D): HA 4.591 4.591 4.552 0.039 RESID 371 (D): C 176.270 176.270 174.441 1.829 RESID 371 (D): CA 54.559 54.559 52.814 1.745 RESID 371 (D): CB 40.794 40.794 42.098 -1.304 RESID 371 (D): H 8.312 8.312 8.236 0.076 RESID 372 (D): N 120.265 120.265 119.941 0.324 RESID 372 (D): HA 4.592 4.592 4.749 -0.157 RESID 372 (D): C 174.015 174.015 176.611 -2.596 RESID 372 (D): CA 54.394 54.394 53.889 0.505 RESID 372 (D): CB 45.143 45.143 41.848 3.295 RESID 372 (D): H 8.162 8.162 8.497 -0.335 RESID 373 (D): N 119.394 119.394 125.526 -6.132 RESID 373 (D): HA 4.558 4.558 4.626 -0.068 RESID 373 (D): C 176.197 176.197 176.421 -0.224 RESID 373 (D): CA 54.544 54.544 53.791 0.753 RESID 373 (D): CB 40.791 40.791 40.612 0.179 RESID 373 (D): H 8.024 8.024 8.662 -0.638 RESID 374 (N): N 118.531 118.531 118.107 0.424 RESID 374 (N): HA 4.695 4.695 4.473 0.222 RESID 374 (N): C 175.428 175.428 176.158 -0.730 RESID 374 (N): CA 53.259 53.259 55.453 -2.195 RESID 374 (N): CB 38.615 38.615 38.721 -0.106 RESID 374 (N): H 8.272 8.272 8.869 -0.597 RESID 375 (F): N 119.764 119.764 117.002 2.762 RESID 375 (F): HA 4.591 4.591 4.271 0.320 RESID 375 (F): C 175.310 175.310 176.585 -1.275 RESID 375 (F): CA 58.059 58.059 60.520 -2.461 RESID 375 (F): CB 38.998 38.998 39.184 -0.187 RESID 375 (F): H 8.505 8.505 7.697 0.808 RESID 376 (L): N 120.273 120.273 119.216 1.057 RESID 376 (L): HA 4.074 4.074 4.375 -0.301 RESID 376 (L): CA 57.128 57.128 54.803 2.325 RESID 376 (L): H 8.066 8.066 7.948 0.118 RESID 378 (P): HA 3.754 3.754 4.574 -0.820 RESID 378 (P): CA 64.752 64.752 62.602 2.150 RESID 378 (P): CB 37.219 37.219 32.612 4.607 RESID 379 (I): N 122.003 122.003 124.650 -2.647 RESID 379 (I): HA 3.945 3.945 3.678 0.267 RESID 379 (I): C 175.348 175.348 177.830 -2.482 RESID 379 (I): CA 55.286 55.286 64.991 -9.705 RESID 379 (I): CB 38.743 38.743 37.570 1.173 RESID 379 (I): H 8.478 8.478 8.888 -0.410 RESID 380 (A): N 119.873 119.873 121.380 -1.507 RESID 380 (A): HA 3.909 3.909 3.965 -0.056 RESID 380 (A): CA 57.880 57.880 54.899 2.981 RESID 380 (A): CB 17.360 17.360 17.779 -0.419 RESID 380 (A): H 8.473 8.473 8.203 0.270 RESID 381 (V): HA 3.561 3.561 3.688 -0.127 RESID 381 (V): C 177.692 177.692 178.126 -0.434 RESID 381 (V): CA 66.521 66.521 66.024 0.497 RESID 381 (V): CB 28.496 28.496 31.119 -2.623 RESID 382 (G): N 106.163 106.163 107.382 -1.219 RESID 382 (G): C 174.260 174.260 175.328 -1.068 RESID 382 (G): CA 47.509 47.509 47.243 0.266 RESID 382 (G): H 8.501 8.501 8.618 -0.117 RESID 383 (A): N 122.404 122.404 124.130 -1.726 RESID 383 (A): HA 3.946 3.946 4.096 -0.150 RESID 383 (A): CA 54.931 54.931 54.808 0.123 RESID 383 (A): H 8.784 8.784 7.508 1.276 RESID 384 (A): N 119.037 119.037 121.477 -2.440 RESID 384 (A): HA 3.942 3.942 4.065 -0.123 RESID 384 (A): C 178.912 178.912 179.446 -0.534 RESID 384 (A): CA 55.077 55.077 54.779 0.298 RESID 384 (A): CB 18.082 18.082 18.156 -0.074 RESID 384 (A): H 8.171 8.171 7.586 0.585 RESID 385 (L): N 116.492 116.492 119.759 -3.267 RESID 385 (L): HA 3.993 3.993 3.948 0.045 RESID 385 (L): C 178.259 178.259 178.579 -0.320 RESID 385 (L): CA 57.691 57.691 57.472 0.219 RESID 385 (L): CB 41.228 41.228 41.882 -0.654 RESID 385 (L): H 8.343 8.343 7.763 0.580 RESID 386 (A): N 119.969 119.969 120.562 -0.593 RESID 386 (A): HA 3.881 3.881 4.014 -0.133 RESID 386 (A): C 179.027 179.027 179.696 -0.669 RESID 386 (A): CA 55.122 55.122 55.128 -0.006 RESID 386 (A): CB 18.667 18.667 18.012 0.655 RESID 386 (A): H 8.461 8.461 7.921 0.540 RESID 387 (G): N 104.018 104.018 107.169 -3.151 RESID 387 (G): C 174.500 174.500 176.209 -1.709 RESID 387 (G): CA 47.165 47.165 46.999 0.166 RESID 387 (G): H 8.571 8.571 7.707 0.864 RESID 388 (V): N 120.295 120.295 123.077 -2.782 RESID 388 (V): HA 3.554 3.554 3.606 -0.052 RESID 388 (V): C 177.125 177.125 177.438 -0.313 RESID 388 (V): CA 66.945 66.945 65.936 1.009 RESID 388 (V): CB 30.743 30.743 31.818 -1.075 RESID 388 (V): H 8.325 8.325 7.613 0.712 RESID 389 (L): N 118.818 118.818 120.779 -1.961 RESID 389 (L): HA 3.942 3.942 3.990 -0.048 RESID 389 (L): C 178.424 178.424 178.714 -0.290 RESID 389 (L): CA 58.238 58.238 58.076 0.162 RESID 389 (L): CB 40.931 40.931 42.062 -1.131 RESID 389 (L): H 8.247 8.247 7.632 0.615 RESID 390 (I): N 117.723 117.723 119.234 -1.511 RESID 390 (I): HA 3.627 3.627 3.696 -0.069 RESID 390 (I): C 177.288 177.288 178.164 -0.876 RESID 390 (I): CA 65.291 65.291 64.813 0.478 RESID 390 (I): CB 36.863 36.863 37.112 -0.249 RESID 390 (I): H 8.391 8.391 7.722 0.669 RESID 391 (L): N 119.305 119.305 120.158 -0.853 RESID 391 (L): HA 4.008 4.008 3.976 0.032 RESID 391 (L): C 178.661 178.661 179.312 -0.651 RESID 391 (L): CA 58.430 58.430 58.347 0.083 RESID 391 (L): CB 41.660 41.660 41.643 0.017 RESID 391 (L): H 8.125 8.125 7.551 0.574 RESID 392 (V): N 118.053 118.053 118.998 -0.945 RESID 392 (V): HA 3.591 3.591 3.673 -0.082 RESID 392 (V): C 177.570 177.570 178.319 -0.749 RESID 392 (V): CA 66.831 66.831 66.593 0.238 RESID 392 (V): CB 30.742 30.742 31.145 -0.403 RESID 392 (V): H 8.519 8.519 7.553 0.966 RESID 393 (L): N 119.542 119.542 120.254 -0.712 RESID 393 (L): HA 4.136 4.136 4.043 0.093 RESID 393 (L): C 179.296 179.296 179.316 -0.020 RESID 393 (L): CA 58.238 58.238 58.194 0.044 RESID 393 (L): CB 41.669 41.669 41.813 -0.144 RESID 393 (L): H 8.410 8.410 7.513 0.897 RESID 394 (L): N 118.953 118.953 120.155 -1.202 RESID 394 (L): HA 4.174 4.174 3.992 0.182 RESID 394 (L): C 178.823 178.823 178.346 0.477 RESID 394 (L): CA 58.238 58.238 58.242 -0.004 RESID 394 (L): CB 41.664 41.664 41.808 -0.144 RESID 394 (L): H 8.830 8.830 7.850 0.980 RESID 395 (A): N 121.328 121.328 121.591 -0.263 RESID 395 (A): HA 3.967 3.967 4.009 -0.042 RESID 395 (A): C 179.065 179.065 179.443 -0.378 RESID 395 (A): CA 55.471 55.471 55.082 0.389 RESID 395 (A): CB 18.078 18.078 17.952 0.126 RESID 395 (A): H 8.770 8.770 7.714 1.056 RESID 396 (Y): N 117.335 117.335 120.063 -2.728 RESID 396 (Y): HA 4.131 4.131 4.155 -0.024 RESID 396 (Y): C 177.041 177.041 177.297 -0.256 RESID 396 (Y): CA 61.558 61.558 61.348 0.210 RESID 396 (Y): CB 38.405 38.405 38.621 -0.216 RESID 396 (Y): H 8.611 8.611 7.933 0.678 RESID 397 (F): N 116.158 116.158 120.958 -4.800 RESID 397 (F): HA 4.161 4.161 4.065 0.096 RESID 397 (F): C 177.487 177.487 177.445 0.042 RESID 397 (F): CA 61.749 61.749 62.009 -0.260 RESID 397 (F): CB 39.421 39.421 39.177 0.244 RESID 397 (F): H 8.702 8.702 8.399 0.303 RESID 398 (I): N 116.566 116.566 117.804 -1.238 RESID 398 (I): HA 4.033 4.033 3.835 0.198 RESID 398 (I): C 177.491 177.491 177.869 -0.378 RESID 398 (I): CA 63.046 63.046 63.200 -0.154 RESID 398 (I): CB 37.316 37.316 36.675 0.641 RESID 398 (I): H 8.688 8.688 7.937 0.751 RESID 399 (G): N 107.789 107.789 107.134 0.655 RESID 399 (G): CA 46.587 46.587 46.316 0.271 RESID 399 (G): H 8.232 8.232 7.520 0.712 RESID 400 (L): N 119.863 119.863 121.012 -1.149 RESID 400 (L): HA 4.268 4.268 3.882 0.386 RESID 400 (L): CA 55.997 55.997 55.941 0.056 RESID 400 (L): CB 35.420 35.420 42.162 -6.742 RESID 400 (L): H 8.082 8.082 7.412 0.670 RESID 401 (K): N 118.041 118.041 116.154 1.887 RESID 401 (K): HA 4.136 4.136 3.935 0.201 RESID 401 (K): C 176.877 176.877 175.129 1.748 RESID 401 (K): CA 56.579 56.579 56.858 -0.279 RESID 401 (K): CB 32.049 32.049 32.538 -0.489 RESID 401 (K): H 7.931 7.931 7.260 0.671 RESID 402 (H): N 117.540 117.540 122.404 -4.864 RESID 402 (H): HA 4.523 4.523 4.410 0.113 RESID 402 (H): C 175.186 175.186 174.626 0.560 RESID 402 (H): CA 56.756 56.756 56.761 -0.005 RESID 402 (H): CB 30.187 30.187 30.454 -0.267 RESID 402 (H): H 8.067 8.067 8.266 -0.199 RESID 403 (H): N 120.071 120.071 123.982 -3.911 RESID 403 (H): CA 54.526 54.526 56.020 -1.494 RESID 403 (H): H 8.208 8.208 7.840 0.368 RESID 404 (H): HA 4.563 4.563 4.473 0.090 RESID 404 (H): C 174.946 174.946 175.934 -0.988 RESID 404 (H): CA 56.203 56.203 56.300 -0.097 RESID 404 (H): CB 30.305 30.305 30.737 -0.432 RESID 405 (A): N 123.857 123.857 128.399 -4.542 RESID 405 (A): HA 4.321 4.321 4.338 -0.017 RESID 405 (A): C 177.729 177.729 178.238 -0.509 RESID 405 (A): CA 52.517 52.517 53.501 -0.984 RESID 405 (A): CB 18.939 18.939 19.143 -0.204 RESID 405 (A): H 8.242 8.242 8.485 -0.243 RESID 406 (G): N 107.153 107.153 107.027 0.126 RESID 406 (G): C 176.317 176.317 174.893 1.424 RESID 406 (G): CA 45.125 45.125 45.449 -0.324 RESID 406 (G): H 8.373 8.373 8.244 0.129 RESID 407 (Y): N 119.295 119.295 121.934 -2.639 RESID 407 (Y): HA 4.587 4.587 4.477 0.110 RESID 407 (Y): C 175.714 175.714 174.920 0.794 RESID 407 (Y): CA 57.875 57.875 57.273 0.602 RESID 407 (Y): CB 38.831 38.831 39.796 -0.965 RESID 407 (Y): H 8.005 8.005 7.523 0.482 RESID 408 (E): N 121.193 121.193 128.851 -7.658 RESID 408 (E): HA 4.205 4.205 4.194 0.011 RESID 408 (E): C 175.913 175.913 175.084 0.829 RESID 408 (E): CA 56.582 56.582 55.466 1.116 RESID 408 (E): CB 29.868 29.868 30.258 -0.390 RESID 408 (E): H 8.429 8.429 8.020 0.409 RESID 409 (Q): N 119.975 119.975 125.132 -5.157 RESID 409 (Q): HA 4.266 4.266 4.174 0.092 RESID 409 (Q): C 174.502 174.502 175.441 -0.939 RESID 409 (Q): CA 55.469 55.469 55.479 -0.010 RESID 409 (Q): CB 29.418 29.418 29.152 0.266 RESID 409 (Q): H 8.119 8.119 8.499 -0.380 N HA C CA CB H RESID 371 (D): -3.726 0.039 1.829 1.745 -1.304 0.076 RESID 372 (D): 0.324 -0.157 -2.596 0.505 3.295 -0.335 RESID 373 (D): -6.132 -0.068 -0.224 0.753 0.179 -0.638 RESID 374 (N): 0.424 0.222 -0.730 -2.195 -0.106 -0.597 RESID 375 (F): 2.762 0.320 -1.275 -2.461 -0.187 0.808 RESID 376 (L): 1.057 -0.301 ----- 2.325 ----- 0.118 RESID 378 (P): ----- -0.820 ----- 2.150 4.607 ----- RESID 379 (I): -2.647 0.267 -2.482 -9.705 1.173 -0.410 RESID 380 (A): -1.507 -0.056 ----- 2.981 -0.419 0.270 RESID 381 (V): ----- -0.127 -0.434 0.497 -2.623 ----- RESID 382 (G): -1.219 ----- -1.068 0.266 ----- -0.117 RESID 383 (A): -1.726 -0.150 ----- 0.123 ----- 1.276 RESID 384 (A): -2.440 -0.123 -0.534 0.298 -0.074 0.585 RESID 385 (L): -3.267 0.045 -0.320 0.219 -0.654 0.580 RESID 386 (A): -0.593 -0.133 -0.669 -0.006 0.655 0.540 RESID 387 (G): -3.151 ----- -1.709 0.166 ----- 0.864 RESID 388 (V): -2.782 -0.052 -0.313 1.009 -1.075 0.712 RESID 389 (L): -1.961 -0.048 -0.290 0.162 -1.131 0.615 RESID 390 (I): -1.511 -0.069 -0.876 0.478 -0.249 0.669 RESID 391 (L): -0.853 0.032 -0.651 0.083 0.017 0.574 RESID 392 (V): -0.945 -0.082 -0.749 0.238 -0.403 0.966 RESID 393 (L): -0.712 0.093 -0.020 0.044 -0.144 0.897 RESID 394 (L): -1.202 0.182 0.477 -0.004 -0.144 0.980 RESID 395 (A): -0.263 -0.042 -0.378 0.389 0.126 1.056 RESID 396 (Y): -2.728 -0.024 -0.256 0.210 -0.216 0.678 RESID 397 (F): -4.800 0.096 0.042 -0.260 0.244 0.303 RESID 398 (I): -1.238 0.198 -0.378 -0.154 0.641 0.751 RESID 399 (G): 0.655 ----- ----- 0.271 ----- 0.712 RESID 400 (L): -1.149 0.386 ----- 0.056 -6.742 0.670 RESID 401 (K): 1.887 0.201 1.748 -0.279 -0.489 0.671 RESID 402 (H): -4.864 0.113 0.560 -0.005 -0.267 -0.199 RESID 403 (H): -3.911 ----- ----- -1.494 ----- 0.368 RESID 404 (H): ----- 0.090 -0.988 -0.097 -0.432 ----- RESID 405 (A): -4.542 -0.017 -0.509 -0.984 -0.204 -0.243 RESID 406 (G): 0.126 ----- 1.424 -0.324 ----- 0.129 RESID 407 (Y): -2.639 0.110 0.794 0.602 -0.965 0.482 RESID 408 (E): -7.658 0.011 0.829 1.116 -0.390 0.409 RESID 409 (Q): -5.157 0.092 -0.939 -0.010 0.266 -0.380 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 36 Average Difference: 2.125 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 39 Average Difference: -0.013 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 32 Average Difference: 0.304 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 2.051 ppm Count: 39 Average Difference: -0.105 +/- 2.075 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 32 Average Difference: 0.247 +/- 1.726 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 36 Average Difference: -0.390 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 126.692 -8.021 RESID 370 (A): HA 4.381 4.381 4.809 -0.428 RESID 370 (A): C 177.611 177.611 176.637 0.974 RESID 370 (A): CA 57.681 57.681 51.521 6.160 RESID 370 (A): CB 18.519 18.519 20.373 -1.854 RESID 370 (A): H 8.327 8.327 8.547 -0.220 RESID 371 (D): N 117.937 117.937 120.302 -2.365 RESID 371 (D): HA 4.591 4.591 4.458 0.133 RESID 371 (D): C 176.270 176.270 176.277 -0.007 RESID 371 (D): CA 54.559 54.559 54.932 -0.373 RESID 371 (D): CB 40.794 40.794 41.032 -0.238 RESID 371 (D): H 8.312 8.312 8.430 -0.118 RESID 372 (D): N 120.265 120.265 118.542 1.723 RESID 372 (D): HA 4.592 4.592 4.491 0.101 RESID 372 (D): C 174.015 174.015 174.992 -0.977 RESID 372 (D): CA 54.394 54.394 54.235 0.159 RESID 372 (D): CB 45.143 45.143 40.126 5.017 RESID 372 (D): H 8.162 8.162 8.039 0.123 RESID 373 (D): N 119.394 119.394 119.002 0.392 RESID 373 (D): HA 4.558 4.558 4.517 0.041 RESID 373 (D): C 176.197 176.197 176.371 -0.174 RESID 373 (D): CA 54.544 54.544 54.647 -0.103 RESID 373 (D): CB 40.791 40.791 41.336 -0.545 RESID 373 (D): H 8.024 8.024 8.071 -0.047 RESID 374 (N): N 118.531 118.531 120.223 -1.692 RESID 374 (N): HA 4.695 4.695 4.735 -0.040 RESID 374 (N): C 175.428 175.428 174.576 0.852 RESID 374 (N): CA 53.259 53.259 53.521 -0.262 RESID 374 (N): CB 38.615 38.615 38.354 0.261 RESID 374 (N): H 8.272 8.272 8.543 -0.271 RESID 375 (F): N 119.764 119.764 126.210 -6.446 RESID 375 (F): HA 4.591 4.591 4.651 -0.060 RESID 375 (F): C 175.310 175.310 174.201 1.109 RESID 375 (F): CA 58.059 58.059 58.043 0.016 RESID 375 (F): CB 38.998 38.998 41.274 -2.276 RESID 375 (F): H 8.505 8.505 8.298 0.207 RESID 376 (L): N 120.273 120.273 126.951 -6.678 RESID 376 (L): HA 4.074 4.074 4.546 -0.472 RESID 376 (L): CA 57.128 57.128 53.933 3.195 RESID 376 (L): H 8.066 8.066 7.935 0.131 RESID 378 (P): HA 3.754 3.754 4.463 -0.709 RESID 378 (P): CA 64.752 64.752 62.596 2.156 RESID 378 (P): CB 37.219 37.219 32.720 4.499 RESID 379 (I): N 122.003 122.003 123.998 -1.995 RESID 379 (I): HA 3.945 3.945 3.676 0.269 RESID 379 (I): C 175.348 175.348 177.935 -2.587 RESID 379 (I): CA 55.286 55.286 64.927 -9.641 RESID 379 (I): CB 38.743 38.743 37.794 0.949 RESID 379 (I): H 8.478 8.478 8.346 0.132 RESID 380 (A): N 119.873 119.873 121.763 -1.890 RESID 380 (A): HA 3.909 3.909 4.030 -0.121 RESID 380 (A): CA 57.880 57.880 54.789 3.091 RESID 380 (A): CB 17.360 17.360 17.402 -0.042 RESID 380 (A): H 8.473 8.473 8.415 0.058 RESID 381 (V): HA 3.561 3.561 3.686 -0.125 RESID 381 (V): C 177.692 177.692 178.149 -0.457 RESID 381 (V): CA 66.521 66.521 66.028 0.493 RESID 381 (V): CB 28.496 28.496 31.138 -2.642 RESID 382 (G): N 106.163 106.163 107.152 -0.989 RESID 382 (G): C 174.260 174.260 175.285 -1.025 RESID 382 (G): CA 47.509 47.509 47.191 0.318 RESID 382 (G): H 8.501 8.501 8.709 -0.208 RESID 383 (A): N 122.404 122.404 124.196 -1.792 RESID 383 (A): HA 3.946 3.946 4.094 -0.148 RESID 383 (A): CA 54.931 54.931 54.827 0.104 RESID 383 (A): H 8.784 8.784 7.402 1.382 RESID 384 (A): N 119.037 119.037 121.395 -2.358 RESID 384 (A): HA 3.942 3.942 4.065 -0.123 RESID 384 (A): C 178.912 178.912 179.412 -0.500 RESID 384 (A): CA 55.077 55.077 54.785 0.292 RESID 384 (A): CB 18.082 18.082 18.138 -0.056 RESID 384 (A): H 8.171 8.171 7.612 0.559 RESID 385 (L): N 116.492 116.492 119.873 -3.381 RESID 385 (L): HA 3.993 3.993 3.941 0.052 RESID 385 (L): C 178.259 178.259 178.521 -0.262 RESID 385 (L): CA 57.691 57.691 57.507 0.184 RESID 385 (L): CB 41.228 41.228 41.865 -0.637 RESID 385 (L): H 8.343 8.343 7.654 0.689 RESID 386 (A): N 119.969 119.969 120.640 -0.671 RESID 386 (A): HA 3.881 3.881 4.001 -0.120 RESID 386 (A): C 179.027 179.027 179.708 -0.681 RESID 386 (A): CA 55.122 55.122 55.268 -0.146 RESID 386 (A): CB 18.667 18.667 17.946 0.721 RESID 386 (A): H 8.461 8.461 7.950 0.511 RESID 387 (G): N 104.018 104.018 107.196 -3.178 RESID 387 (G): C 174.500 174.500 176.267 -1.767 RESID 387 (G): CA 47.165 47.165 47.010 0.155 RESID 387 (G): H 8.571 8.571 7.697 0.874 RESID 388 (V): N 120.295 120.295 123.117 -2.822 RESID 388 (V): HA 3.554 3.554 3.632 -0.078 RESID 388 (V): C 177.125 177.125 177.493 -0.368 RESID 388 (V): CA 66.945 66.945 66.098 0.847 RESID 388 (V): CB 30.743 30.743 31.791 -1.048 RESID 388 (V): H 8.325 8.325 7.782 0.543 RESID 389 (L): N 118.818 118.818 121.092 -2.274 RESID 389 (L): HA 3.942 3.942 3.927 0.015 RESID 389 (L): C 178.424 178.424 178.935 -0.511 RESID 389 (L): CA 58.238 58.238 58.252 -0.014 RESID 389 (L): CB 40.931 40.931 41.982 -1.051 RESID 389 (L): H 8.247 8.247 8.134 0.113 RESID 390 (I): N 117.723 117.723 119.210 -1.487 RESID 390 (I): HA 3.627 3.627 3.650 -0.023 RESID 390 (I): C 177.288 177.288 177.971 -0.683 RESID 390 (I): CA 65.291 65.291 65.446 -0.155 RESID 390 (I): CB 36.863 36.863 37.959 -1.096 RESID 390 (I): H 8.391 8.391 7.847 0.544 RESID 391 (L): N 119.305 119.305 120.296 -0.991 RESID 391 (L): HA 4.008 4.008 3.964 0.044 RESID 391 (L): C 178.661 178.661 179.024 -0.363 RESID 391 (L): CA 58.430 58.430 58.414 0.016 RESID 391 (L): CB 41.660 41.660 41.726 -0.066 RESID 391 (L): H 8.125 8.125 7.613 0.512 RESID 392 (V): N 118.053 118.053 119.180 -1.127 RESID 392 (V): HA 3.591 3.591 3.580 0.011 RESID 392 (V): C 177.570 177.570 177.991 -0.421 RESID 392 (V): CA 66.831 66.831 66.766 0.065 RESID 392 (V): CB 30.742 30.742 31.621 -0.879 RESID 392 (V): H 8.519 8.519 8.000 0.519 RESID 393 (L): N 119.542 119.542 120.137 -0.595 RESID 393 (L): HA 4.136 4.136 3.877 0.259 RESID 393 (L): C 179.296 179.296 179.012 0.284 RESID 393 (L): CA 58.238 58.238 58.074 0.164 RESID 393 (L): CB 41.669 41.669 41.797 -0.128 RESID 393 (L): H 8.410 8.410 7.533 0.877 RESID 394 (L): N 118.953 118.953 120.195 -1.242 RESID 394 (L): HA 4.174 4.174 4.173 0.001 RESID 394 (L): C 178.823 178.823 178.415 0.408 RESID 394 (L): CA 58.238 58.238 58.405 -0.167 RESID 394 (L): CB 41.664 41.664 41.940 -0.276 RESID 394 (L): H 8.830 8.830 7.944 0.886 RESID 395 (A): N 121.328 121.328 121.327 0.001 RESID 395 (A): HA 3.967 3.967 4.047 -0.080 RESID 395 (A): C 179.065 179.065 179.262 -0.197 RESID 395 (A): CA 55.471 55.471 54.955 0.516 RESID 395 (A): CB 18.078 18.078 17.977 0.101 RESID 395 (A): H 8.770 8.770 7.784 0.986 RESID 396 (Y): N 117.335 117.335 120.351 -3.016 RESID 396 (Y): HA 4.131 4.131 4.002 0.129 RESID 396 (Y): C 177.041 177.041 177.523 -0.482 RESID 396 (Y): CA 61.558 61.558 62.002 -0.444 RESID 396 (Y): CB 38.405 38.405 38.303 0.102 RESID 396 (Y): H 8.611 8.611 8.160 0.451 RESID 397 (F): N 116.158 116.158 118.026 -1.868 RESID 397 (F): HA 4.161 4.161 4.089 0.072 RESID 397 (F): C 177.487 177.487 177.984 -0.497 RESID 397 (F): CA 61.749 61.749 62.585 -0.836 RESID 397 (F): CB 39.421 39.421 38.603 0.818 RESID 397 (F): H 8.702 8.702 8.016 0.686 RESID 398 (I): N 116.566 116.566 118.622 -2.056 RESID 398 (I): HA 4.033 4.033 3.675 0.358 RESID 398 (I): C 177.491 177.491 177.425 0.066 RESID 398 (I): CA 63.046 63.046 64.914 -1.868 RESID 398 (I): CB 37.316 37.316 37.774 -0.458 RESID 398 (I): H 8.688 8.688 7.707 0.981 RESID 399 (G): N 107.789 107.789 106.432 1.357 RESID 399 (G): CA 46.587 46.587 46.444 0.143 RESID 399 (G): H 8.232 8.232 7.999 0.233 RESID 400 (L): N 119.863 119.863 120.774 -0.911 RESID 400 (L): HA 4.268 4.268 4.063 0.205 RESID 400 (L): CA 55.997 55.997 56.459 -0.462 RESID 400 (L): CB 35.420 35.420 42.037 -6.617 RESID 400 (L): H 8.082 8.082 7.543 0.539 RESID 401 (K): N 118.041 118.041 118.884 -0.843 RESID 401 (K): HA 4.136 4.136 4.289 -0.153 RESID 401 (K): C 176.877 176.877 175.254 1.623 RESID 401 (K): CA 56.579 56.579 56.972 -0.393 RESID 401 (K): CB 32.049 32.049 33.062 -1.013 RESID 401 (K): H 7.931 7.931 7.733 0.198 RESID 402 (H): N 117.540 117.540 119.882 -2.342 RESID 402 (H): HA 4.523 4.523 4.678 -0.155 RESID 402 (H): C 175.186 175.186 173.452 1.734 RESID 402 (H): CA 56.756 56.756 55.075 1.681 RESID 402 (H): CB 30.187 30.187 32.523 -2.337 RESID 402 (H): H 8.067 8.067 8.308 -0.241 RESID 403 (H): N 120.071 120.071 123.417 -3.346 RESID 403 (H): CA 54.526 54.526 55.745 -1.219 RESID 403 (H): H 8.208 8.208 7.835 0.373 RESID 404 (H): HA 4.563 4.563 4.694 -0.131 RESID 404 (H): C 174.946 174.946 175.254 -0.308 RESID 404 (H): CA 56.203 56.203 55.405 0.798 RESID 404 (H): CB 30.305 30.305 31.441 -1.136 RESID 405 (A): N 123.857 123.857 128.633 -4.776 RESID 405 (A): HA 4.321 4.321 4.324 -0.003 RESID 405 (A): C 177.729 177.729 178.072 -0.343 RESID 405 (A): CA 52.517 52.517 53.813 -1.296 RESID 405 (A): CB 18.939 18.939 19.052 -0.113 RESID 405 (A): H 8.242 8.242 8.722 -0.480 RESID 406 (G): N 107.153 107.153 107.565 -0.412 RESID 406 (G): C 176.317 176.317 174.426 1.891 RESID 406 (G): CA 45.125 45.125 45.326 -0.201 RESID 406 (G): H 8.373 8.373 8.469 -0.096 RESID 407 (Y): N 119.295 119.295 119.554 -0.259 RESID 407 (Y): HA 4.587 4.587 4.624 -0.037 RESID 407 (Y): C 175.714 175.714 174.675 1.039 RESID 407 (Y): CA 57.875 57.875 56.786 1.089 RESID 407 (Y): CB 38.831 38.831 40.273 -1.442 RESID 407 (Y): H 8.005 8.005 7.455 0.550 RESID 408 (E): N 121.193 121.193 123.764 -2.571 RESID 408 (E): HA 4.205 4.205 4.558 -0.353 RESID 408 (E): C 175.913 175.913 176.605 -0.692 RESID 408 (E): CA 56.582 56.582 55.820 0.762 RESID 408 (E): CB 29.868 29.868 30.148 -0.280 RESID 408 (E): H 8.429 8.429 8.651 -0.222 RESID 409 (Q): N 119.975 119.975 123.492 -3.517 RESID 409 (Q): HA 4.266 4.266 4.301 -0.035 RESID 409 (Q): C 174.502 174.502 175.967 -1.465 RESID 409 (Q): CA 55.469 55.469 56.301 -0.832 RESID 409 (Q): CB 29.418 29.418 29.297 0.120 RESID 409 (Q): H 8.119 8.119 8.819 -0.700 N HA C CA CB H RESID 371 (D): -2.365 0.133 -0.007 -0.373 -0.238 -0.118 RESID 372 (D): 1.723 0.101 -0.977 0.159 5.017 0.123 RESID 373 (D): 0.392 0.041 -0.174 -0.103 -0.545 -0.047 RESID 374 (N): -1.692 -0.040 0.852 -0.262 0.261 -0.271 RESID 375 (F): -6.446 -0.060 1.109 0.016 -2.276 0.207 RESID 376 (L): -6.678 -0.472 ----- 3.195 ----- 0.131 RESID 378 (P): ----- -0.709 ----- 2.156 4.499 ----- RESID 379 (I): -1.995 0.269 -2.587 -9.641 0.949 0.132 RESID 380 (A): -1.890 -0.121 ----- 3.091 -0.042 0.058 RESID 381 (V): ----- -0.125 -0.457 0.493 -2.642 ----- RESID 382 (G): -0.989 ----- -1.025 0.318 ----- -0.208 RESID 383 (A): -1.792 -0.148 ----- 0.104 ----- 1.382 RESID 384 (A): -2.358 -0.123 -0.500 0.292 -0.056 0.559 RESID 385 (L): -3.381 0.052 -0.262 0.184 -0.637 0.689 RESID 386 (A): -0.671 -0.120 -0.681 -0.146 0.721 0.511 RESID 387 (G): -3.178 ----- -1.767 0.155 ----- 0.874 RESID 388 (V): -2.822 -0.078 -0.368 0.847 -1.048 0.543 RESID 389 (L): -2.274 0.015 -0.511 -0.014 -1.051 0.113 RESID 390 (I): -1.487 -0.023 -0.683 -0.155 -1.096 0.544 RESID 391 (L): -0.991 0.044 -0.363 0.016 -0.066 0.512 RESID 392 (V): -1.127 0.011 -0.421 0.065 -0.879 0.519 RESID 393 (L): -0.595 0.259 0.284 0.164 -0.128 0.877 RESID 394 (L): -1.242 0.001 0.408 -0.167 -0.276 0.886 RESID 395 (A): 0.001 -0.080 -0.197 0.516 0.101 0.986 RESID 396 (Y): -3.016 0.129 -0.482 -0.444 0.102 0.451 RESID 397 (F): -1.868 0.072 -0.497 -0.836 0.818 0.686 RESID 398 (I): -2.056 0.358 0.066 -1.868 -0.458 0.981 RESID 399 (G): 1.357 ----- ----- 0.143 ----- 0.233 RESID 400 (L): -0.911 0.205 ----- -0.462 -6.617 0.539 RESID 401 (K): -0.843 -0.153 1.623 -0.393 -1.013 0.198 RESID 402 (H): -2.342 -0.155 1.734 1.681 -2.337 -0.241 RESID 403 (H): -3.346 ----- ----- -1.219 ----- 0.373 RESID 404 (H): ----- -0.131 -0.308 0.798 -1.136 ----- RESID 405 (A): -4.776 -0.003 -0.343 -1.296 -0.113 -0.480 RESID 406 (G): -0.412 ----- 1.891 -0.201 ----- -0.096 RESID 407 (Y): -0.259 -0.037 1.039 1.089 -1.442 0.550 RESID 408 (E): -2.571 -0.353 -0.692 0.762 -0.280 -0.222 RESID 409 (Q): -3.517 -0.035 -1.465 -0.832 0.120 -0.700 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 36 Average Difference: 2.068 +/- 2.041 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 39 Average Difference: 0.030 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 32 Average Difference: 0.150 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 2.094 ppm Count: 39 Average Difference: -0.102 +/- 2.119 ppm DATA CS_STAT_INFO CB RMS: 1.954 ppm Count: 32 Average Difference: 0.426 +/- 1.938 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 36 Average Difference: -0.307 +/- 0.465 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 125.337 -6.666 RESID 370 (A): HA 4.381 4.381 4.441 -0.060 RESID 370 (A): C 177.611 177.611 177.102 0.509 RESID 370 (A): CA 57.681 57.681 51.739 5.942 RESID 370 (A): CB 18.519 18.519 19.741 -1.222 RESID 370 (A): H 8.327 8.327 7.894 0.433 RESID 371 (D): N 117.937 117.937 120.545 -2.608 RESID 371 (D): HA 4.591 4.591 4.443 0.148 RESID 371 (D): C 176.270 176.270 176.084 0.186 RESID 371 (D): CA 54.559 54.559 55.173 -0.614 RESID 371 (D): CB 40.794 40.794 41.206 -0.412 RESID 371 (D): H 8.312 8.312 8.439 -0.127 RESID 372 (D): N 120.265 120.265 120.779 -0.514 RESID 372 (D): HA 4.592 4.592 4.547 0.045 RESID 372 (D): C 174.015 174.015 175.780 -1.765 RESID 372 (D): CA 54.394 54.394 54.798 -0.404 RESID 372 (D): CB 45.143 45.143 41.171 3.972 RESID 372 (D): H 8.162 8.162 7.819 0.343 RESID 373 (D): N 119.394 119.394 122.301 -2.907 RESID 373 (D): HA 4.558 4.558 4.230 0.328 RESID 373 (D): C 176.197 176.197 174.958 1.239 RESID 373 (D): CA 54.544 54.544 55.218 -0.674 RESID 373 (D): CB 40.791 40.791 41.444 -0.653 RESID 373 (D): H 8.024 8.024 8.300 -0.276 RESID 374 (N): N 118.531 118.531 113.621 4.910 RESID 374 (N): HA 4.695 4.695 4.251 0.444 RESID 374 (N): C 175.428 175.428 174.632 0.796 RESID 374 (N): CA 53.259 53.259 54.099 -0.840 RESID 374 (N): CB 38.615 38.615 37.001 1.614 RESID 374 (N): H 8.272 8.272 8.427 -0.155 RESID 375 (F): N 119.764 119.764 118.553 1.211 RESID 375 (F): HA 4.591 4.591 4.473 0.118 RESID 375 (F): C 175.310 175.310 175.337 -0.027 RESID 375 (F): CA 58.059 58.059 58.286 -0.228 RESID 375 (F): CB 38.998 38.998 37.290 1.708 RESID 375 (F): H 8.505 8.505 8.154 0.351 RESID 376 (L): N 120.273 120.273 125.090 -4.817 RESID 376 (L): HA 4.074 4.074 4.479 -0.405 RESID 376 (L): CA 57.128 57.128 54.329 2.799 RESID 376 (L): H 8.066 8.066 7.819 0.247 RESID 378 (P): HA 3.754 3.754 4.553 -0.799 RESID 378 (P): CA 64.752 64.752 62.561 2.191 RESID 378 (P): CB 37.219 37.219 32.702 4.518 RESID 379 (I): N 122.003 122.003 122.900 -0.897 RESID 379 (I): HA 3.945 3.945 3.704 0.241 RESID 379 (I): C 175.348 175.348 177.631 -2.283 RESID 379 (I): CA 55.286 55.286 64.239 -8.953 RESID 379 (I): CB 38.743 38.743 37.363 1.380 RESID 379 (I): H 8.478 8.478 8.375 0.103 RESID 380 (A): N 119.873 119.873 121.402 -1.529 RESID 380 (A): HA 3.909 3.909 4.055 -0.146 RESID 380 (A): CA 57.880 57.880 54.686 3.194 RESID 380 (A): CB 17.360 17.360 17.370 -0.011 RESID 380 (A): H 8.473 8.473 8.339 0.134 RESID 381 (V): HA 3.561 3.561 3.668 -0.107 RESID 381 (V): C 177.692 177.692 177.485 0.207 RESID 381 (V): CA 66.521 66.521 65.935 0.586 RESID 381 (V): CB 28.496 28.496 31.733 -3.237 RESID 382 (G): N 106.163 106.163 106.293 -0.130 RESID 382 (G): C 174.260 174.260 175.187 -0.927 RESID 382 (G): CA 47.509 47.509 47.218 0.291 RESID 382 (G): H 8.501 8.501 8.552 -0.051 RESID 383 (A): N 122.404 122.404 124.373 -1.969 RESID 383 (A): HA 3.946 3.946 4.088 -0.142 RESID 383 (A): CA 54.931 54.931 54.802 0.129 RESID 383 (A): H 8.784 8.784 7.432 1.352 RESID 384 (A): N 119.037 119.037 121.784 -2.747 RESID 384 (A): HA 3.942 3.942 4.026 -0.084 RESID 384 (A): C 178.912 178.912 179.706 -0.794 RESID 384 (A): CA 55.077 55.077 54.995 0.082 RESID 384 (A): CB 18.082 18.082 18.209 -0.127 RESID 384 (A): H 8.171 8.171 7.897 0.274 RESID 385 (L): N 116.492 116.492 119.152 -2.660 RESID 385 (L): HA 3.993 3.993 3.953 0.040 RESID 385 (L): C 178.259 178.259 179.015 -0.756 RESID 385 (L): CA 57.691 57.691 57.658 0.033 RESID 385 (L): CB 41.228 41.228 41.907 -0.679 RESID 385 (L): H 8.343 8.343 7.738 0.605 RESID 386 (A): N 119.969 119.969 121.333 -1.364 RESID 386 (A): HA 3.881 3.881 4.047 -0.166 RESID 386 (A): C 179.027 179.027 179.765 -0.738 RESID 386 (A): CA 55.122 55.122 55.263 -0.141 RESID 386 (A): CB 18.667 18.667 17.978 0.689 RESID 386 (A): H 8.461 8.461 8.503 -0.042 RESID 387 (G): N 104.018 104.018 107.271 -3.253 RESID 387 (G): C 174.500 174.500 176.300 -1.800 RESID 387 (G): CA 47.165 47.165 47.195 -0.030 RESID 387 (G): H 8.571 8.571 8.335 0.236 RESID 388 (V): N 120.295 120.295 122.974 -2.679 RESID 388 (V): HA 3.554 3.554 3.706 -0.152 RESID 388 (V): C 177.125 177.125 177.718 -0.593 RESID 388 (V): CA 66.945 66.945 66.128 0.817 RESID 388 (V): CB 30.743 30.743 31.351 -0.608 RESID 388 (V): H 8.325 8.325 7.625 0.700 RESID 389 (L): N 118.818 118.818 121.088 -2.270 RESID 389 (L): HA 3.942 3.942 3.967 -0.025 RESID 389 (L): C 178.424 178.424 179.166 -0.742 RESID 389 (L): CA 58.238 58.238 58.074 0.164 RESID 389 (L): CB 40.931 40.931 41.881 -0.950 RESID 389 (L): H 8.247 8.247 7.827 0.420 RESID 390 (I): N 117.723 117.723 119.546 -1.823 RESID 390 (I): HA 3.627 3.627 3.684 -0.057 RESID 390 (I): C 177.288 177.288 178.243 -0.955 RESID 390 (I): CA 65.291 65.291 64.932 0.359 RESID 390 (I): CB 36.863 36.863 37.133 -0.270 RESID 390 (I): H 8.391 8.391 7.847 0.544 RESID 391 (L): N 119.305 119.305 120.297 -0.992 RESID 391 (L): HA 4.008 4.008 3.952 0.056 RESID 391 (L): C 178.661 178.661 179.283 -0.622 RESID 391 (L): CA 58.430 58.430 58.353 0.077 RESID 391 (L): CB 41.660 41.660 41.621 0.039 RESID 391 (L): H 8.125 8.125 7.728 0.397 RESID 392 (V): N 118.053 118.053 119.383 -1.330 RESID 392 (V): HA 3.591 3.591 3.674 -0.083 RESID 392 (V): C 177.570 177.570 177.944 -0.374 RESID 392 (V): CA 66.831 66.831 66.715 0.116 RESID 392 (V): CB 30.742 30.742 31.365 -0.623 RESID 392 (V): H 8.519 8.519 7.806 0.713 RESID 393 (L): N 119.542 119.542 119.983 -0.441 RESID 393 (L): HA 4.136 4.136 4.026 0.110 RESID 393 (L): C 179.296 179.296 179.138 0.158 RESID 393 (L): CA 58.238 58.238 58.316 -0.078 RESID 393 (L): CB 41.669 41.669 41.804 -0.135 RESID 393 (L): H 8.410 8.410 7.827 0.583 RESID 394 (L): N 118.953 118.953 120.102 -1.149 RESID 394 (L): HA 4.174 4.174 3.960 0.214 RESID 394 (L): C 178.823 178.823 178.280 0.543 RESID 394 (L): CA 58.238 58.238 58.213 0.025 RESID 394 (L): CB 41.664 41.664 41.754 -0.090 RESID 394 (L): H 8.830 8.830 7.922 0.908 RESID 395 (A): N 121.328 121.328 121.917 -0.589 RESID 395 (A): HA 3.967 3.967 3.959 0.008 RESID 395 (A): C 179.065 179.065 179.416 -0.351 RESID 395 (A): CA 55.471 55.471 55.142 0.329 RESID 395 (A): CB 18.078 18.078 17.881 0.197 RESID 395 (A): H 8.770 8.770 7.747 1.023 RESID 396 (Y): N 117.335 117.335 119.857 -2.522 RESID 396 (Y): HA 4.131 4.131 4.139 -0.008 RESID 396 (Y): C 177.041 177.041 177.329 -0.288 RESID 396 (Y): CA 61.558 61.558 61.166 0.392 RESID 396 (Y): CB 38.405 38.405 38.619 -0.214 RESID 396 (Y): H 8.611 8.611 7.916 0.695 RESID 397 (F): N 116.158 116.158 120.812 -4.654 RESID 397 (F): HA 4.161 4.161 4.003 0.158 RESID 397 (F): C 177.487 177.487 177.361 0.126 RESID 397 (F): CA 61.749 61.749 62.332 -0.583 RESID 397 (F): CB 39.421 39.421 39.070 0.351 RESID 397 (F): H 8.702 8.702 8.403 0.299 RESID 398 (I): N 116.566 116.566 118.262 -1.696 RESID 398 (I): HA 4.033 4.033 3.704 0.329 RESID 398 (I): C 177.491 177.491 178.030 -0.539 RESID 398 (I): CA 63.046 63.046 65.346 -2.300 RESID 398 (I): CB 37.316 37.316 37.666 -0.350 RESID 398 (I): H 8.688 8.688 8.174 0.514 RESID 399 (G): N 107.789 107.789 108.129 -0.340 RESID 399 (G): CA 46.587 46.587 46.832 -0.245 RESID 399 (G): H 8.232 8.232 7.588 0.644 RESID 400 (L): N 119.863 119.863 121.225 -1.362 RESID 400 (L): HA 4.268 4.268 3.805 0.463 RESID 400 (L): CA 55.997 55.997 56.782 -0.784 RESID 400 (L): CB 35.420 35.420 41.404 -5.984 RESID 400 (L): H 8.082 8.082 7.794 0.288 RESID 401 (K): N 118.041 118.041 117.591 0.450 RESID 401 (K): HA 4.136 4.136 3.955 0.181 RESID 401 (K): C 176.877 176.877 176.890 -0.013 RESID 401 (K): CA 56.579 56.579 58.313 -1.734 RESID 401 (K): CB 32.049 32.049 33.133 -1.084 RESID 401 (K): H 7.931 7.931 7.371 0.560 RESID 402 (H): N 117.540 117.540 115.204 2.336 RESID 402 (H): HA 4.523 4.523 4.723 -0.200 RESID 402 (H): C 175.186 175.186 172.999 2.187 RESID 402 (H): CA 56.756 56.756 55.541 1.215 RESID 402 (H): CB 30.187 30.187 32.382 -2.195 RESID 402 (H): H 8.067 8.067 7.575 0.492 RESID 403 (H): N 120.071 120.071 125.709 -5.638 RESID 403 (H): CA 54.526 54.526 56.208 -1.682 RESID 403 (H): H 8.208 8.208 8.027 0.181 RESID 404 (H): HA 4.563 4.563 4.412 0.151 RESID 404 (H): C 174.946 174.946 175.294 -0.348 RESID 404 (H): CA 56.203 56.203 56.104 0.099 RESID 404 (H): CB 30.305 30.305 30.574 -0.269 RESID 405 (A): N 123.857 123.857 131.097 -7.240 RESID 405 (A): HA 4.321 4.321 4.250 0.071 RESID 405 (A): C 177.729 177.729 177.347 0.382 RESID 405 (A): CA 52.517 52.517 53.076 -0.559 RESID 405 (A): CB 18.939 18.939 19.060 -0.121 RESID 405 (A): H 8.242 8.242 8.197 0.045 RESID 406 (G): N 107.153 107.153 105.920 1.233 RESID 406 (G): C 176.317 176.317 174.734 1.583 RESID 406 (G): CA 45.125 45.125 45.382 -0.257 RESID 406 (G): H 8.373 8.373 6.993 1.380 RESID 407 (Y): N 119.295 119.295 121.673 -2.378 RESID 407 (Y): HA 4.587 4.587 4.477 0.110 RESID 407 (Y): C 175.714 175.714 174.818 0.896 RESID 407 (Y): CA 57.875 57.875 57.533 0.342 RESID 407 (Y): CB 38.831 38.831 39.776 -0.945 RESID 407 (Y): H 8.005 8.005 7.466 0.539 RESID 408 (E): N 121.193 121.193 128.020 -6.827 RESID 408 (E): HA 4.205 4.205 4.286 -0.081 RESID 408 (E): C 175.913 175.913 175.701 0.212 RESID 408 (E): CA 56.582 56.582 55.467 1.115 RESID 408 (E): CB 29.868 29.868 29.950 -0.082 RESID 408 (E): H 8.429 8.429 8.021 0.408 RESID 409 (Q): N 119.975 119.975 123.845 -3.870 RESID 409 (Q): HA 4.266 4.266 4.392 -0.126 RESID 409 (Q): C 174.502 174.502 174.709 -0.207 RESID 409 (Q): CA 55.469 55.469 56.748 -1.279 RESID 409 (Q): CB 29.418 29.418 29.229 0.189 RESID 409 (Q): H 8.119 8.119 8.890 -0.771 N HA C CA CB H RESID 371 (D): -2.608 0.148 0.186 -0.614 -0.412 -0.127 RESID 372 (D): -0.514 0.045 -1.765 -0.404 3.972 0.343 RESID 373 (D): -2.907 0.328 1.239 -0.674 -0.653 -0.276 RESID 374 (N): 4.910 0.444 0.796 -0.840 1.614 -0.155 RESID 375 (F): 1.211 0.118 -0.027 -0.228 1.708 0.351 RESID 376 (L): -4.817 -0.405 ----- 2.799 ----- 0.247 RESID 378 (P): ----- -0.799 ----- 2.191 4.518 ----- RESID 379 (I): -0.897 0.241 -2.283 -8.953 1.380 0.103 RESID 380 (A): -1.529 -0.146 ----- 3.194 -0.011 0.134 RESID 381 (V): ----- -0.107 0.207 0.586 -3.237 ----- RESID 382 (G): -0.130 ----- -0.927 0.291 ----- -0.051 RESID 383 (A): -1.969 -0.142 ----- 0.129 ----- 1.352 RESID 384 (A): -2.747 -0.084 -0.794 0.082 -0.127 0.274 RESID 385 (L): -2.660 0.040 -0.756 0.033 -0.679 0.605 RESID 386 (A): -1.364 -0.166 -0.738 -0.141 0.689 -0.042 RESID 387 (G): -3.253 ----- -1.800 -0.030 ----- 0.236 RESID 388 (V): -2.679 -0.152 -0.593 0.817 -0.608 0.700 RESID 389 (L): -2.270 -0.025 -0.742 0.164 -0.950 0.420 RESID 390 (I): -1.823 -0.057 -0.955 0.359 -0.270 0.544 RESID 391 (L): -0.992 0.056 -0.622 0.077 0.039 0.397 RESID 392 (V): -1.330 -0.083 -0.374 0.116 -0.623 0.713 RESID 393 (L): -0.441 0.110 0.158 -0.078 -0.135 0.583 RESID 394 (L): -1.149 0.214 0.543 0.025 -0.090 0.908 RESID 395 (A): -0.589 0.008 -0.351 0.329 0.197 1.023 RESID 396 (Y): -2.522 -0.008 -0.288 0.392 -0.214 0.695 RESID 397 (F): -4.654 0.158 0.126 -0.583 0.351 0.299 RESID 398 (I): -1.696 0.329 -0.539 -2.300 -0.350 0.514 RESID 399 (G): -0.340 ----- ----- -0.245 ----- 0.644 RESID 400 (L): -1.362 0.463 ----- -0.784 -5.984 0.288 RESID 401 (K): 0.450 0.181 -0.013 -1.734 -1.084 0.560 RESID 402 (H): 2.336 -0.200 2.187 1.215 -2.195 0.492 RESID 403 (H): -5.638 ----- ----- -1.682 ----- 0.181 RESID 404 (H): ----- 0.151 -0.348 0.099 -0.269 ----- RESID 405 (A): -7.240 0.071 0.382 -0.559 -0.121 0.045 RESID 406 (G): 1.233 ----- 1.583 -0.257 ----- 1.380 RESID 407 (Y): -2.378 0.110 0.896 0.342 -0.945 0.539 RESID 408 (E): -6.827 -0.081 0.212 1.115 -0.082 0.408 RESID 409 (Q): -3.870 -0.126 -0.207 -1.279 0.189 -0.771 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 36 Average Difference: 1.937 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 39 Average Difference: -0.027 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 32 Average Difference: 0.159 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 2.017 ppm Count: 39 Average Difference: 0.028 +/- 2.043 ppm DATA CS_STAT_INFO CB RMS: 1.786 ppm Count: 32 Average Difference: 0.175 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 36 Average Difference: -0.389 +/- 0.423 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.877 -6.206 RESID 370 (A): HA 4.381 4.381 4.495 -0.114 RESID 370 (A): C 177.611 177.611 175.280 2.331 RESID 370 (A): CA 57.681 57.681 51.960 5.721 RESID 370 (A): CB 18.519 18.519 20.428 -1.909 RESID 370 (A): H 8.327 8.327 8.024 0.303 RESID 371 (D): N 117.937 117.937 120.909 -2.972 RESID 371 (D): HA 4.591 4.591 4.682 -0.091 RESID 371 (D): C 176.270 176.270 175.607 0.663 RESID 371 (D): CA 54.559 54.559 54.270 0.289 RESID 371 (D): CB 40.794 40.794 41.865 -1.071 RESID 371 (D): H 8.312 8.312 8.267 0.045 RESID 372 (D): N 120.265 120.265 123.271 -3.006 RESID 372 (D): HA 4.592 4.592 4.319 0.273 RESID 372 (D): C 174.015 174.015 176.666 -2.651 RESID 372 (D): CA 54.394 54.394 55.013 -0.619 RESID 372 (D): CB 45.143 45.143 40.806 4.337 RESID 372 (D): H 8.162 8.162 8.633 -0.471 RESID 373 (D): N 119.394 119.394 117.988 1.406 RESID 373 (D): HA 4.558 4.558 4.401 0.157 RESID 373 (D): C 176.197 176.197 177.112 -0.915 RESID 373 (D): CA 54.544 54.544 56.108 -1.564 RESID 373 (D): CB 40.791 40.791 40.964 -0.173 RESID 373 (D): H 8.024 8.024 8.450 -0.426 RESID 374 (N): N 118.531 118.531 117.203 1.328 RESID 374 (N): HA 4.695 4.695 4.492 0.203 RESID 374 (N): C 175.428 175.428 176.817 -1.389 RESID 374 (N): CA 53.259 53.259 55.535 -2.276 RESID 374 (N): CB 38.615 38.615 37.911 0.704 RESID 374 (N): H 8.272 8.272 8.538 -0.266 RESID 375 (F): N 119.764 119.764 119.225 0.539 RESID 375 (F): HA 4.591 4.591 4.295 0.295 RESID 375 (F): C 175.310 175.310 175.522 -0.212 RESID 375 (F): CA 58.059 58.059 60.201 -2.142 RESID 375 (F): CB 38.998 38.998 39.476 -0.478 RESID 375 (F): H 8.505 8.505 7.859 0.646 RESID 376 (L): N 120.273 120.273 119.883 0.390 RESID 376 (L): HA 4.074 4.074 4.279 -0.205 RESID 376 (L): CA 57.128 57.128 54.350 2.778 RESID 376 (L): H 8.066 8.066 7.618 0.448 RESID 378 (P): HA 3.754 3.754 4.631 -0.877 RESID 378 (P): CA 64.752 64.752 62.289 2.463 RESID 378 (P): CB 37.219 37.219 32.657 4.562 RESID 379 (I): N 122.003 122.003 121.218 0.785 RESID 379 (I): HA 3.945 3.945 3.648 0.297 RESID 379 (I): C 175.348 175.348 177.716 -2.368 RESID 379 (I): CA 55.286 55.286 63.903 -8.617 RESID 379 (I): CB 38.743 38.743 37.637 1.106 RESID 379 (I): H 8.478 8.478 8.483 -0.005 RESID 380 (A): N 119.873 119.873 121.466 -1.593 RESID 380 (A): HA 3.909 3.909 3.962 -0.053 RESID 380 (A): CA 57.880 57.880 54.866 3.014 RESID 380 (A): CB 17.360 17.360 17.757 -0.397 RESID 380 (A): H 8.473 8.473 8.163 0.310 RESID 381 (V): HA 3.561 3.561 3.670 -0.109 RESID 381 (V): C 177.692 177.692 178.120 -0.428 RESID 381 (V): CA 66.521 66.521 66.056 0.465 RESID 381 (V): CB 28.496 28.496 31.101 -2.605 RESID 382 (G): N 106.163 106.163 107.354 -1.191 RESID 382 (G): C 174.260 174.260 175.326 -1.066 RESID 382 (G): CA 47.509 47.509 47.276 0.233 RESID 382 (G): H 8.501 8.501 8.668 -0.167 RESID 383 (A): N 122.404 122.404 124.073 -1.669 RESID 383 (A): HA 3.946 3.946 4.092 -0.146 RESID 383 (A): CA 54.931 54.931 54.793 0.138 RESID 383 (A): H 8.784 8.784 7.505 1.279 RESID 384 (A): N 119.037 119.037 121.507 -2.470 RESID 384 (A): HA 3.942 3.942 4.057 -0.115 RESID 384 (A): C 178.912 178.912 179.389 -0.477 RESID 384 (A): CA 55.077 55.077 54.789 0.288 RESID 384 (A): CB 18.082 18.082 18.113 -0.031 RESID 384 (A): H 8.171 8.171 7.528 0.643 RESID 385 (L): N 116.492 116.492 119.834 -3.342 RESID 385 (L): HA 3.993 3.993 3.938 0.055 RESID 385 (L): C 178.259 178.259 178.546 -0.287 RESID 385 (L): CA 57.691 57.691 57.519 0.172 RESID 385 (L): CB 41.228 41.228 41.860 -0.632 RESID 385 (L): H 8.343 8.343 7.744 0.599 RESID 386 (A): N 119.969 119.969 120.551 -0.582 RESID 386 (A): HA 3.881 3.881 4.019 -0.138 RESID 386 (A): C 179.027 179.027 179.680 -0.653 RESID 386 (A): CA 55.122 55.122 55.181 -0.059 RESID 386 (A): CB 18.667 18.667 17.977 0.691 RESID 386 (A): H 8.461 8.461 7.892 0.569 RESID 387 (G): N 104.018 104.018 107.546 -3.528 RESID 387 (G): C 174.500 174.500 176.353 -1.853 RESID 387 (G): CA 47.165 47.165 47.232 -0.067 RESID 387 (G): H 8.571 8.571 7.769 0.802 RESID 388 (V): N 120.295 120.295 122.859 -2.564 RESID 388 (V): HA 3.554 3.554 3.747 -0.193 RESID 388 (V): C 177.125 177.125 177.716 -0.591 RESID 388 (V): CA 66.945 66.945 66.053 0.892 RESID 388 (V): CB 30.743 30.743 31.346 -0.603 RESID 388 (V): H 8.325 8.325 7.771 0.554 RESID 389 (L): N 118.818 118.818 121.292 -2.474 RESID 389 (L): HA 3.942 3.942 3.947 -0.005 RESID 389 (L): C 178.424 178.424 179.122 -0.698 RESID 389 (L): CA 58.238 58.238 58.369 -0.131 RESID 389 (L): CB 40.931 40.931 41.914 -0.983 RESID 389 (L): H 8.247 8.247 7.940 0.307 RESID 390 (I): N 117.723 117.723 119.275 -1.552 RESID 390 (I): HA 3.627 3.627 3.623 0.004 RESID 390 (I): C 177.288 177.288 177.951 -0.663 RESID 390 (I): CA 65.291 65.291 65.439 -0.148 RESID 390 (I): CB 36.863 36.863 37.920 -1.057 RESID 390 (I): H 8.391 8.391 7.860 0.531 RESID 391 (L): N 119.305 119.305 120.319 -1.014 RESID 391 (L): HA 4.008 4.008 3.941 0.067 RESID 391 (L): C 178.661 178.661 179.144 -0.483 RESID 391 (L): CA 58.430 58.430 58.280 0.150 RESID 391 (L): CB 41.660 41.660 41.642 0.019 RESID 391 (L): H 8.125 8.125 7.537 0.588 RESID 392 (V): N 118.053 118.053 119.191 -1.138 RESID 392 (V): HA 3.591 3.591 3.691 -0.100 RESID 392 (V): C 177.570 177.570 177.918 -0.348 RESID 392 (V): CA 66.831 66.831 66.702 0.129 RESID 392 (V): CB 30.742 30.742 31.347 -0.605 RESID 392 (V): H 8.519 8.519 7.974 0.545 RESID 393 (L): N 119.542 119.542 120.040 -0.498 RESID 393 (L): HA 4.136 4.136 4.027 0.109 RESID 393 (L): C 179.296 179.296 179.126 0.170 RESID 393 (L): CA 58.238 58.238 58.297 -0.059 RESID 393 (L): CB 41.669 41.669 41.797 -0.129 RESID 393 (L): H 8.410 8.410 7.561 0.849 RESID 394 (L): N 118.953 118.953 120.060 -1.107 RESID 394 (L): HA 4.174 4.174 3.968 0.206 RESID 394 (L): C 178.823 178.823 178.296 0.527 RESID 394 (L): CA 58.238 58.238 58.192 0.046 RESID 394 (L): CB 41.664 41.664 41.760 -0.095 RESID 394 (L): H 8.830 8.830 7.886 0.944 RESID 395 (A): N 121.328 121.328 122.023 -0.695 RESID 395 (A): HA 3.967 3.967 3.982 -0.015 RESID 395 (A): C 179.065 179.065 179.434 -0.369 RESID 395 (A): CA 55.471 55.471 55.185 0.286 RESID 395 (A): CB 18.078 18.078 17.874 0.204 RESID 395 (A): H 8.770 8.770 7.697 1.073 RESID 396 (Y): N 117.335 117.335 119.900 -2.565 RESID 396 (Y): HA 4.131 4.131 4.163 -0.032 RESID 396 (Y): C 177.041 177.041 177.431 -0.390 RESID 396 (Y): CA 61.558 61.558 61.251 0.307 RESID 396 (Y): CB 38.405 38.405 38.618 -0.213 RESID 396 (Y): H 8.611 8.611 7.963 0.648 RESID 397 (F): N 116.158 116.158 120.559 -4.401 RESID 397 (F): HA 4.161 4.161 4.014 0.147 RESID 397 (F): C 177.487 177.487 177.409 0.078 RESID 397 (F): CA 61.749 61.749 62.273 -0.524 RESID 397 (F): CB 39.421 39.421 39.116 0.305 RESID 397 (F): H 8.702 8.702 8.327 0.375 RESID 398 (I): N 116.566 116.566 117.798 -1.232 RESID 398 (I): HA 4.033 4.033 3.731 0.302 RESID 398 (I): C 177.491 177.491 178.003 -0.512 RESID 398 (I): CA 63.046 63.046 65.142 -2.096 RESID 398 (I): CB 37.316 37.316 37.858 -0.542 RESID 398 (I): H 8.688 8.688 8.193 0.495 RESID 399 (G): N 107.789 107.789 107.514 0.275 RESID 399 (G): CA 46.587 46.587 46.739 -0.152 RESID 399 (G): H 8.232 8.232 7.629 0.603 RESID 400 (L): N 119.863 119.863 119.864 -0.001 RESID 400 (L): HA 4.268 4.268 3.927 0.341 RESID 400 (L): CA 55.997 55.997 56.676 -0.679 RESID 400 (L): CB 35.420 35.420 41.850 -6.431 RESID 400 (L): H 8.082 8.082 7.351 0.731 RESID 401 (K): N 118.041 118.041 115.864 2.177 RESID 401 (K): HA 4.136 4.136 4.300 -0.164 RESID 401 (K): C 176.877 176.877 177.197 -0.320 RESID 401 (K): CA 56.579 56.579 55.779 0.800 RESID 401 (K): CB 32.049 32.049 32.922 -0.873 RESID 401 (K): H 7.931 7.931 7.094 0.837 RESID 402 (H): N 117.540 117.540 117.595 -0.055 RESID 402 (H): HA 4.523 4.523 3.974 0.549 RESID 402 (H): C 175.186 175.186 173.718 1.468 RESID 402 (H): CA 56.756 56.756 58.303 -1.547 RESID 402 (H): CB 30.187 30.187 29.343 0.845 RESID 402 (H): H 8.067 8.067 8.661 -0.594 RESID 403 (H): N 120.071 120.071 117.849 2.222 RESID 403 (H): CA 54.526 54.526 54.795 -0.269 RESID 403 (H): H 8.208 8.208 8.033 0.175 RESID 404 (H): HA 4.563 4.563 4.767 -0.204 RESID 404 (H): C 174.946 174.946 175.648 -0.702 RESID 404 (H): CA 56.203 56.203 56.049 0.154 RESID 404 (H): CB 30.305 30.305 31.107 -0.802 RESID 405 (A): N 123.857 123.857 129.292 -5.435 RESID 405 (A): HA 4.321 4.321 4.367 -0.046 RESID 405 (A): C 177.729 177.729 178.144 -0.415 RESID 405 (A): CA 52.517 52.517 53.427 -0.910 RESID 405 (A): CB 18.939 18.939 19.184 -0.245 RESID 405 (A): H 8.242 8.242 8.785 -0.543 RESID 406 (G): N 107.153 107.153 107.725 -0.572 RESID 406 (G): C 176.317 176.317 174.567 1.750 RESID 406 (G): CA 45.125 45.125 45.385 -0.260 RESID 406 (G): H 8.373 8.373 8.570 -0.197 RESID 407 (Y): N 119.295 119.295 122.315 -3.020 RESID 407 (Y): HA 4.587 4.587 4.540 0.047 RESID 407 (Y): C 175.714 175.714 174.256 1.458 RESID 407 (Y): CA 57.875 57.875 57.995 -0.120 RESID 407 (Y): CB 38.831 38.831 39.354 -0.523 RESID 407 (Y): H 8.005 8.005 7.656 0.349 RESID 408 (E): N 121.193 121.193 126.146 -4.953 RESID 408 (E): HA 4.205 4.205 4.532 -0.327 RESID 408 (E): C 175.913 175.913 174.614 1.299 RESID 408 (E): CA 56.582 56.582 55.163 1.419 RESID 408 (E): CB 29.868 29.868 32.782 -2.914 RESID 408 (E): H 8.429 8.429 8.132 0.297 RESID 409 (Q): N 119.975 119.975 120.553 -0.578 RESID 409 (Q): HA 4.266 4.266 4.402 -0.136 RESID 409 (Q): C 174.502 174.502 174.463 0.039 RESID 409 (Q): CA 55.469 55.469 55.370 0.099 RESID 409 (Q): CB 29.418 29.418 29.339 0.079 RESID 409 (Q): H 8.119 8.119 8.393 -0.274 N HA C CA CB H RESID 371 (D): -2.972 -0.091 0.663 0.289 -1.071 0.045 RESID 372 (D): -3.006 0.273 -2.651 -0.619 4.337 -0.471 RESID 373 (D): 1.406 0.157 -0.915 -1.564 -0.173 -0.426 RESID 374 (N): 1.328 0.203 -1.389 -2.276 0.704 -0.266 RESID 375 (F): 0.539 0.295 -0.212 -2.142 -0.478 0.646 RESID 376 (L): 0.390 -0.205 ----- 2.778 ----- 0.448 RESID 378 (P): ----- -0.877 ----- 2.463 4.562 ----- RESID 379 (I): 0.785 0.297 -2.368 -8.617 1.106 -0.005 RESID 380 (A): -1.593 -0.053 ----- 3.014 -0.397 0.310 RESID 381 (V): ----- -0.109 -0.428 0.465 -2.605 ----- RESID 382 (G): -1.191 ----- -1.066 0.233 ----- -0.167 RESID 383 (A): -1.669 -0.146 ----- 0.138 ----- 1.279 RESID 384 (A): -2.470 -0.115 -0.477 0.288 -0.031 0.643 RESID 385 (L): -3.342 0.055 -0.287 0.172 -0.632 0.599 RESID 386 (A): -0.582 -0.138 -0.653 -0.059 0.691 0.569 RESID 387 (G): -3.528 ----- -1.853 -0.067 ----- 0.802 RESID 388 (V): -2.564 -0.193 -0.591 0.892 -0.603 0.554 RESID 389 (L): -2.474 -0.005 -0.698 -0.131 -0.983 0.307 RESID 390 (I): -1.552 0.004 -0.663 -0.148 -1.057 0.531 RESID 391 (L): -1.014 0.067 -0.483 0.150 0.019 0.588 RESID 392 (V): -1.138 -0.100 -0.348 0.129 -0.605 0.545 RESID 393 (L): -0.498 0.109 0.170 -0.059 -0.129 0.849 RESID 394 (L): -1.107 0.206 0.527 0.046 -0.095 0.944 RESID 395 (A): -0.695 -0.015 -0.369 0.286 0.204 1.073 RESID 396 (Y): -2.565 -0.032 -0.390 0.307 -0.213 0.648 RESID 397 (F): -4.401 0.147 0.078 -0.524 0.305 0.375 RESID 398 (I): -1.232 0.302 -0.512 -2.096 -0.542 0.495 RESID 399 (G): 0.275 ----- ----- -0.152 ----- 0.603 RESID 400 (L): -0.001 0.341 ----- -0.679 -6.431 0.731 RESID 401 (K): 2.177 -0.164 -0.320 0.800 -0.873 0.837 RESID 402 (H): -0.055 0.549 1.468 -1.547 0.845 -0.594 RESID 403 (H): 2.222 ----- ----- -0.269 ----- 0.175 RESID 404 (H): ----- -0.204 -0.702 0.154 -0.802 ----- RESID 405 (A): -5.435 -0.046 -0.415 -0.910 -0.245 -0.543 RESID 406 (G): -0.572 ----- 1.750 -0.260 ----- -0.197 RESID 407 (Y): -3.020 0.047 1.458 -0.120 -0.523 0.349 RESID 408 (E): -4.953 -0.327 1.299 1.419 -2.914 0.297 RESID 409 (Q): -0.578 -0.136 0.039 0.099 0.079 -0.274 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 36 Average Difference: 1.425 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 39 Average Difference: -0.008 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 32 Average Difference: 0.250 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.995 ppm Count: 39 Average Difference: 0.061 +/- 2.020 ppm DATA CS_STAT_INFO CB RMS: 1.853 ppm Count: 32 Average Difference: 0.327 +/- 1.853 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 36 Average Difference: -0.350 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 126.456 -7.785 RESID 370 (A): HA 4.381 4.381 4.400 -0.019 RESID 370 (A): C 177.611 177.611 177.095 0.516 RESID 370 (A): CA 57.681 57.681 51.944 5.737 RESID 370 (A): CB 18.519 18.519 20.184 -1.665 RESID 370 (A): H 8.327 8.327 7.902 0.425 RESID 371 (D): N 117.937 117.937 119.541 -1.604 RESID 371 (D): HA 4.591 4.591 4.498 0.093 RESID 371 (D): C 176.270 176.270 176.242 0.028 RESID 371 (D): CA 54.559 54.559 55.420 -0.861 RESID 371 (D): CB 40.794 40.794 41.283 -0.490 RESID 371 (D): H 8.312 8.312 8.300 0.012 RESID 372 (D): N 120.265 120.265 120.609 -0.344 RESID 372 (D): HA 4.592 4.592 4.538 0.054 RESID 372 (D): C 174.015 174.015 175.514 -1.499 RESID 372 (D): CA 54.394 54.394 53.610 0.784 RESID 372 (D): CB 45.143 45.143 41.164 3.979 RESID 372 (D): H 8.162 8.162 7.889 0.273 RESID 373 (D): N 119.394 119.394 124.819 -5.425 RESID 373 (D): HA 4.558 4.558 4.522 0.036 RESID 373 (D): C 176.197 176.197 175.357 0.840 RESID 373 (D): CA 54.544 54.544 54.905 -0.361 RESID 373 (D): CB 40.791 40.791 41.708 -0.917 RESID 373 (D): H 8.024 8.024 8.427 -0.403 RESID 374 (N): N 118.531 118.531 122.073 -3.542 RESID 374 (N): HA 4.695 4.695 4.705 -0.010 RESID 374 (N): C 175.428 175.428 173.658 1.770 RESID 374 (N): CA 53.259 53.259 52.320 0.939 RESID 374 (N): CB 38.615 38.615 39.678 -1.063 RESID 374 (N): H 8.272 8.272 8.199 0.073 RESID 375 (F): N 119.764 119.764 120.059 -0.295 RESID 375 (F): HA 4.591 4.591 4.745 -0.154 RESID 375 (F): C 175.310 175.310 174.231 1.079 RESID 375 (F): CA 58.059 58.059 57.932 0.127 RESID 375 (F): CB 38.998 38.998 41.114 -2.116 RESID 375 (F): H 8.505 8.505 8.357 0.148 RESID 376 (L): N 120.273 120.273 126.966 -6.693 RESID 376 (L): HA 4.074 4.074 4.332 -0.258 RESID 376 (L): CA 57.128 57.128 54.682 2.446 RESID 376 (L): H 8.066 8.066 7.932 0.134 RESID 378 (P): HA 3.754 3.754 4.745 -0.991 RESID 378 (P): CA 64.752 64.752 62.332 2.420 RESID 378 (P): CB 37.219 37.219 32.736 4.483 RESID 379 (I): N 122.003 122.003 122.156 -0.153 RESID 379 (I): HA 3.945 3.945 3.769 0.176 RESID 379 (I): C 175.348 175.348 177.941 -2.593 RESID 379 (I): CA 55.286 55.286 63.217 -7.931 RESID 379 (I): CB 38.743 38.743 36.257 2.486 RESID 379 (I): H 8.478 8.478 8.457 0.021 RESID 380 (A): N 119.873 119.873 121.938 -2.065 RESID 380 (A): HA 3.909 3.909 4.073 -0.164 RESID 380 (A): CA 57.880 57.880 54.848 3.032 RESID 380 (A): CB 17.360 17.360 17.632 -0.272 RESID 380 (A): H 8.473 8.473 8.567 -0.094 RESID 381 (V): HA 3.561 3.561 3.697 -0.136 RESID 381 (V): C 177.692 177.692 178.125 -0.433 RESID 381 (V): CA 66.521 66.521 66.144 0.377 RESID 381 (V): CB 28.496 28.496 31.153 -2.657 RESID 382 (G): N 106.163 106.163 107.411 -1.248 RESID 382 (G): C 174.260 174.260 175.357 -1.097 RESID 382 (G): CA 47.509 47.509 47.323 0.186 RESID 382 (G): H 8.501 8.501 8.715 -0.214 RESID 383 (A): N 122.404 122.404 124.080 -1.676 RESID 383 (A): HA 3.946 3.946 4.109 -0.163 RESID 383 (A): CA 54.931 54.931 54.774 0.157 RESID 383 (A): H 8.784 8.784 7.509 1.275 RESID 384 (A): N 119.037 119.037 121.519 -2.482 RESID 384 (A): HA 3.942 3.942 4.072 -0.130 RESID 384 (A): C 178.912 178.912 179.470 -0.558 RESID 384 (A): CA 55.077 55.077 54.756 0.321 RESID 384 (A): CB 18.082 18.082 18.172 -0.090 RESID 384 (A): H 8.171 8.171 7.618 0.553 RESID 385 (L): N 116.492 116.492 119.744 -3.252 RESID 385 (L): HA 3.993 3.993 3.944 0.049 RESID 385 (L): C 178.259 178.259 178.570 -0.311 RESID 385 (L): CA 57.691 57.691 57.488 0.203 RESID 385 (L): CB 41.228 41.228 41.884 -0.656 RESID 385 (L): H 8.343 8.343 7.850 0.493 RESID 386 (A): N 119.969 119.969 120.482 -0.513 RESID 386 (A): HA 3.881 3.881 4.009 -0.128 RESID 386 (A): C 179.027 179.027 179.724 -0.697 RESID 386 (A): CA 55.122 55.122 55.064 0.058 RESID 386 (A): CB 18.667 18.667 18.032 0.635 RESID 386 (A): H 8.461 8.461 7.824 0.637 RESID 387 (G): N 104.018 104.018 106.971 -2.953 RESID 387 (G): C 174.500 174.500 176.183 -1.683 RESID 387 (G): CA 47.165 47.165 47.085 0.080 RESID 387 (G): H 8.571 8.571 7.731 0.840 RESID 388 (V): N 120.295 120.295 123.120 -2.825 RESID 388 (V): HA 3.554 3.554 3.740 -0.186 RESID 388 (V): C 177.125 177.125 177.553 -0.428 RESID 388 (V): CA 66.945 66.945 65.628 1.317 RESID 388 (V): CB 30.743 30.743 31.600 -0.857 RESID 388 (V): H 8.325 8.325 7.541 0.784 RESID 389 (L): N 118.818 118.818 120.878 -2.060 RESID 389 (L): HA 3.942 3.942 3.942 -0.000 RESID 389 (L): C 178.424 178.424 178.666 -0.242 RESID 389 (L): CA 58.238 58.238 58.291 -0.053 RESID 389 (L): CB 40.931 40.931 41.959 -1.028 RESID 389 (L): H 8.247 8.247 7.557 0.690 RESID 390 (I): N 117.723 117.723 119.196 -1.473 RESID 390 (I): HA 3.627 3.627 3.704 -0.077 RESID 390 (I): C 177.288 177.288 178.219 -0.931 RESID 390 (I): CA 65.291 65.291 64.175 1.116 RESID 390 (I): CB 36.863 36.863 36.797 0.066 RESID 390 (I): H 8.391 8.391 7.514 0.877 RESID 391 (L): N 119.305 119.305 120.307 -1.002 RESID 391 (L): HA 4.008 4.008 3.965 0.043 RESID 391 (L): C 178.661 178.661 179.231 -0.570 RESID 391 (L): CA 58.430 58.430 58.529 -0.099 RESID 391 (L): CB 41.660 41.660 41.765 -0.105 RESID 391 (L): H 8.125 8.125 7.507 0.618 RESID 392 (V): N 118.053 118.053 119.142 -1.089 RESID 392 (V): HA 3.591 3.591 3.584 0.007 RESID 392 (V): C 177.570 177.570 177.925 -0.355 RESID 392 (V): CA 66.831 66.831 66.670 0.161 RESID 392 (V): CB 30.742 30.742 31.554 -0.812 RESID 392 (V): H 8.519 8.519 7.798 0.721 RESID 393 (L): N 119.542 119.542 119.932 -0.390 RESID 393 (L): HA 4.136 4.136 3.696 0.440 RESID 393 (L): C 179.296 179.296 178.973 0.323 RESID 393 (L): CA 58.238 58.238 57.954 0.284 RESID 393 (L): CB 41.669 41.669 41.741 -0.072 RESID 393 (L): H 8.410 8.410 7.667 0.743 RESID 394 (L): N 118.953 118.953 120.067 -1.114 RESID 394 (L): HA 4.174 4.174 4.165 0.009 RESID 394 (L): C 178.823 178.823 178.382 0.441 RESID 394 (L): CA 58.238 58.238 58.306 -0.068 RESID 394 (L): CB 41.664 41.664 41.933 -0.269 RESID 394 (L): H 8.830 8.830 7.940 0.890 RESID 395 (A): N 121.328 121.328 121.655 -0.327 RESID 395 (A): HA 3.967 3.967 4.107 -0.140 RESID 395 (A): C 179.065 179.065 179.675 -0.610 RESID 395 (A): CA 55.471 55.471 55.154 0.317 RESID 395 (A): CB 18.078 18.078 18.071 0.007 RESID 395 (A): H 8.770 8.770 7.757 1.013 RESID 396 (Y): N 117.335 117.335 118.681 -1.346 RESID 396 (Y): HA 4.131 4.131 4.139 -0.008 RESID 396 (Y): C 177.041 177.041 178.074 -1.033 RESID 396 (Y): CA 61.558 61.558 60.513 1.045 RESID 396 (Y): CB 38.405 38.405 37.577 0.828 RESID 396 (Y): H 8.611 8.611 8.105 0.506 RESID 397 (F): N 116.158 116.158 118.855 -2.697 RESID 397 (F): HA 4.161 4.161 4.212 -0.051 RESID 397 (F): C 177.487 177.487 178.138 -0.651 RESID 397 (F): CA 61.749 61.749 62.376 -0.627 RESID 397 (F): CB 39.421 39.421 38.652 0.769 RESID 397 (F): H 8.702 8.702 7.878 0.824 RESID 398 (I): N 116.566 116.566 118.451 -1.885 RESID 398 (I): HA 4.033 4.033 3.846 0.187 RESID 398 (I): C 177.491 177.491 178.722 -1.231 RESID 398 (I): CA 63.046 63.046 62.700 0.346 RESID 398 (I): CB 37.316 37.316 36.643 0.673 RESID 398 (I): H 8.688 8.688 7.865 0.823 RESID 399 (G): N 107.789 107.789 108.555 -0.766 RESID 399 (G): CA 46.587 46.587 46.967 -0.380 RESID 399 (G): H 8.232 8.232 8.580 -0.348 RESID 400 (L): N 119.863 119.863 120.871 -1.008 RESID 400 (L): HA 4.268 4.268 4.176 0.092 RESID 400 (L): CA 55.997 55.997 56.710 -0.713 RESID 400 (L): CB 35.420 35.420 41.667 -6.247 RESID 400 (L): H 8.082 8.082 7.906 0.176 RESID 401 (K): N 118.041 118.041 115.578 2.463 RESID 401 (K): HA 4.136 4.136 3.921 0.215 RESID 401 (K): C 176.877 176.877 177.009 -0.132 RESID 401 (K): CA 56.579 56.579 57.998 -1.419 RESID 401 (K): CB 32.049 32.049 32.190 -0.141 RESID 401 (K): H 7.931 7.931 7.438 0.493 RESID 402 (H): N 117.540 117.540 117.377 0.163 RESID 402 (H): HA 4.523 4.523 4.407 0.116 RESID 402 (H): C 175.186 175.186 174.537 0.649 RESID 402 (H): CA 56.756 56.756 55.899 0.857 RESID 402 (H): CB 30.187 30.187 30.331 -0.144 RESID 402 (H): H 8.067 8.067 7.195 0.872 RESID 403 (H): N 120.071 120.071 120.759 -0.688 RESID 403 (H): CA 54.526 54.526 56.664 -2.138 RESID 403 (H): H 8.208 8.208 8.288 -0.080 RESID 404 (H): HA 4.563 4.563 4.626 -0.063 RESID 404 (H): C 174.946 174.946 176.127 -1.181 RESID 404 (H): CA 56.203 56.203 55.963 0.240 RESID 404 (H): CB 30.305 30.305 31.006 -0.701 RESID 405 (A): N 123.857 123.857 128.202 -4.345 RESID 405 (A): HA 4.321 4.321 4.256 0.065 RESID 405 (A): C 177.729 177.729 178.242 -0.513 RESID 405 (A): CA 52.517 52.517 53.647 -1.130 RESID 405 (A): CB 18.939 18.939 18.955 -0.016 RESID 405 (A): H 8.242 8.242 8.638 -0.396 RESID 406 (G): N 107.153 107.153 107.523 -0.370 RESID 406 (G): C 176.317 176.317 174.416 1.901 RESID 406 (G): CA 45.125 45.125 45.283 -0.158 RESID 406 (G): H 8.373 8.373 8.505 -0.132 RESID 407 (Y): N 119.295 119.295 119.506 -0.211 RESID 407 (Y): HA 4.587 4.587 4.642 -0.055 RESID 407 (Y): C 175.714 175.714 174.678 1.036 RESID 407 (Y): CA 57.875 57.875 56.600 1.275 RESID 407 (Y): CB 38.831 38.831 40.414 -1.583 RESID 407 (Y): H 8.005 8.005 7.489 0.516 RESID 408 (E): N 121.193 121.193 124.340 -3.147 RESID 408 (E): HA 4.205 4.205 4.471 -0.266 RESID 408 (E): C 175.913 175.913 175.973 -0.060 RESID 408 (E): CA 56.582 56.582 56.437 0.145 RESID 408 (E): CB 29.868 29.868 29.955 -0.087 RESID 408 (E): H 8.429 8.429 8.721 -0.292 RESID 409 (Q): N 119.975 119.975 123.342 -3.367 RESID 409 (Q): HA 4.266 4.266 4.650 -0.384 RESID 409 (Q): C 174.502 174.502 175.890 -1.388 RESID 409 (Q): CA 55.469 55.469 54.726 0.743 RESID 409 (Q): CB 29.418 29.418 29.731 -0.313 RESID 409 (Q): H 8.119 8.119 8.687 -0.568 N HA C CA CB H RESID 371 (D): -1.604 0.093 0.028 -0.861 -0.490 0.012 RESID 372 (D): -0.344 0.054 -1.499 0.784 3.979 0.273 RESID 373 (D): -5.425 0.036 0.840 -0.361 -0.917 -0.403 RESID 374 (N): -3.542 -0.010 1.770 0.939 -1.063 0.073 RESID 375 (F): -0.295 -0.154 1.079 0.127 -2.116 0.148 RESID 376 (L): -6.693 -0.258 ----- 2.446 ----- 0.134 RESID 378 (P): ----- -0.991 ----- 2.420 4.483 ----- RESID 379 (I): -0.153 0.176 -2.593 -7.931 2.486 0.021 RESID 380 (A): -2.065 -0.164 ----- 3.032 -0.272 -0.094 RESID 381 (V): ----- -0.136 -0.433 0.377 -2.657 ----- RESID 382 (G): -1.248 ----- -1.097 0.186 ----- -0.214 RESID 383 (A): -1.676 -0.163 ----- 0.157 ----- 1.275 RESID 384 (A): -2.482 -0.130 -0.558 0.321 -0.090 0.553 RESID 385 (L): -3.252 0.049 -0.311 0.203 -0.656 0.493 RESID 386 (A): -0.513 -0.128 -0.697 0.058 0.635 0.637 RESID 387 (G): -2.953 ----- -1.683 0.080 ----- 0.840 RESID 388 (V): -2.825 -0.186 -0.428 1.317 -0.857 0.784 RESID 389 (L): -2.060 -0.000 -0.242 -0.053 -1.028 0.690 RESID 390 (I): -1.473 -0.077 -0.931 1.116 0.066 0.877 RESID 391 (L): -1.002 0.043 -0.570 -0.099 -0.105 0.618 RESID 392 (V): -1.089 0.007 -0.355 0.161 -0.812 0.721 RESID 393 (L): -0.390 0.440 0.323 0.284 -0.072 0.743 RESID 394 (L): -1.114 0.009 0.441 -0.068 -0.269 0.890 RESID 395 (A): -0.327 -0.140 -0.610 0.317 0.007 1.013 RESID 396 (Y): -1.346 -0.008 -1.033 1.045 0.828 0.506 RESID 397 (F): -2.697 -0.051 -0.651 -0.627 0.769 0.824 RESID 398 (I): -1.885 0.187 -1.231 0.346 0.673 0.823 RESID 399 (G): -0.766 ----- ----- -0.380 ----- -0.348 RESID 400 (L): -1.008 0.092 ----- -0.713 -6.247 0.176 RESID 401 (K): 2.463 0.215 -0.132 -1.419 -0.141 0.493 RESID 402 (H): 0.163 0.116 0.649 0.857 -0.144 0.872 RESID 403 (H): -0.688 ----- ----- -2.138 ----- -0.080 RESID 404 (H): ----- -0.063 -1.181 0.240 -0.701 ----- RESID 405 (A): -4.345 0.065 -0.513 -1.130 -0.016 -0.396 RESID 406 (G): -0.370 ----- 1.901 -0.158 ----- -0.132 RESID 407 (Y): -0.211 -0.055 1.036 1.275 -1.583 0.516 RESID 408 (E): -3.147 -0.266 -0.060 0.145 -0.087 -0.292 RESID 409 (Q): -3.367 -0.384 -1.388 0.743 -0.313 -0.568 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 36 Average Difference: 1.875 +/- 1.979 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 39 Average Difference: 0.033 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 32 Average Difference: 0.300 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 39 Average Difference: -0.225 +/- 1.878 ppm DATA CS_STAT_INFO CB RMS: 1.820 ppm Count: 32 Average Difference: 0.262 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 36 Average Difference: -0.358 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.094 -5.423 RESID 370 (A): HA 4.381 4.381 4.721 -0.340 RESID 370 (A): C 177.611 177.611 176.122 1.489 RESID 370 (A): CA 57.681 57.681 51.620 6.061 RESID 370 (A): CB 18.519 18.519 20.492 -1.973 RESID 370 (A): H 8.327 8.327 7.888 0.439 RESID 371 (D): N 117.937 117.937 119.894 -1.957 RESID 371 (D): HA 4.591 4.591 4.494 0.097 RESID 371 (D): C 176.270 176.270 176.232 0.038 RESID 371 (D): CA 54.559 54.559 55.611 -1.052 RESID 371 (D): CB 40.794 40.794 41.212 -0.418 RESID 371 (D): H 8.312 8.312 8.386 -0.074 RESID 372 (D): N 120.265 120.265 120.312 -0.047 RESID 372 (D): HA 4.592 4.592 4.660 -0.068 RESID 372 (D): C 174.015 174.015 175.802 -1.787 RESID 372 (D): CA 54.394 54.394 53.638 0.756 RESID 372 (D): CB 45.143 45.143 41.258 3.885 RESID 372 (D): H 8.162 8.162 8.018 0.144 RESID 373 (D): N 119.394 119.394 124.816 -5.422 RESID 373 (D): HA 4.558 4.558 4.489 0.069 RESID 373 (D): C 176.197 176.197 176.430 -0.233 RESID 373 (D): CA 54.544 54.544 53.653 0.891 RESID 373 (D): CB 40.791 40.791 40.449 0.342 RESID 373 (D): H 8.024 8.024 8.696 -0.672 RESID 374 (N): N 118.531 118.531 119.966 -1.435 RESID 374 (N): HA 4.695 4.695 4.491 0.204 RESID 374 (N): C 175.428 175.428 175.865 -0.437 RESID 374 (N): CA 53.259 53.259 53.571 -0.312 RESID 374 (N): CB 38.615 38.615 38.785 -0.170 RESID 374 (N): H 8.272 8.272 8.581 -0.309 RESID 375 (F): N 119.764 119.764 116.298 3.466 RESID 375 (F): HA 4.591 4.591 4.120 0.471 RESID 375 (F): C 175.310 175.310 174.597 0.713 RESID 375 (F): CA 58.059 58.059 59.738 -1.679 RESID 375 (F): CB 38.998 38.998 37.563 1.435 RESID 375 (F): H 8.505 8.505 8.318 0.187 RESID 376 (L): N 120.273 120.273 121.295 -1.022 RESID 376 (L): HA 4.074 4.074 4.729 -0.655 RESID 376 (L): CA 57.128 57.128 54.231 2.897 RESID 376 (L): H 8.066 8.066 7.294 0.772 RESID 378 (P): HA 3.754 3.754 4.639 -0.885 RESID 378 (P): CA 64.752 64.752 62.600 2.152 RESID 378 (P): CB 37.219 37.219 32.410 4.809 RESID 379 (I): N 122.003 122.003 124.235 -2.232 RESID 379 (I): HA 3.945 3.945 3.754 0.191 RESID 379 (I): C 175.348 175.348 177.876 -2.528 RESID 379 (I): CA 55.286 55.286 63.203 -7.917 RESID 379 (I): CB 38.743 38.743 36.839 1.904 RESID 379 (I): H 8.478 8.478 8.421 0.057 RESID 380 (A): N 119.873 119.873 121.621 -1.748 RESID 380 (A): HA 3.909 3.909 4.059 -0.150 RESID 380 (A): CA 57.880 57.880 54.743 3.137 RESID 380 (A): CB 17.360 17.360 17.592 -0.232 RESID 380 (A): H 8.473 8.473 8.547 -0.074 RESID 381 (V): HA 3.561 3.561 3.639 -0.078 RESID 381 (V): C 177.692 177.692 178.171 -0.479 RESID 381 (V): CA 66.521 66.521 66.030 0.491 RESID 381 (V): CB 28.496 28.496 31.752 -3.256 RESID 382 (G): N 106.163 106.163 106.876 -0.713 RESID 382 (G): C 174.260 174.260 175.242 -0.982 RESID 382 (G): CA 47.509 47.509 47.195 0.314 RESID 382 (G): H 8.501 8.501 8.526 -0.025 RESID 383 (A): N 122.404 122.404 124.084 -1.680 RESID 383 (A): HA 3.946 3.946 4.103 -0.157 RESID 383 (A): CA 54.931 54.931 54.788 0.143 RESID 383 (A): H 8.784 8.784 7.509 1.275 RESID 384 (A): N 119.037 119.037 121.490 -2.453 RESID 384 (A): HA 3.942 3.942 4.066 -0.124 RESID 384 (A): C 178.912 178.912 179.418 -0.506 RESID 384 (A): CA 55.077 55.077 54.768 0.309 RESID 384 (A): CB 18.082 18.082 18.146 -0.064 RESID 384 (A): H 8.171 8.171 7.550 0.621 RESID 385 (L): N 116.492 116.492 119.794 -3.302 RESID 385 (L): HA 3.993 3.993 3.944 0.049 RESID 385 (L): C 178.259 178.259 178.537 -0.278 RESID 385 (L): CA 57.691 57.691 57.504 0.187 RESID 385 (L): CB 41.228 41.228 41.862 -0.634 RESID 385 (L): H 8.343 8.343 7.721 0.622 RESID 386 (A): N 119.969 119.969 120.517 -0.548 RESID 386 (A): HA 3.881 3.881 4.021 -0.140 RESID 386 (A): C 179.027 179.027 179.738 -0.711 RESID 386 (A): CA 55.122 55.122 55.108 0.014 RESID 386 (A): CB 18.667 18.667 18.023 0.644 RESID 386 (A): H 8.461 8.461 7.843 0.618 RESID 387 (G): N 104.018 104.018 107.142 -3.124 RESID 387 (G): C 174.500 174.500 176.212 -1.712 RESID 387 (G): CA 47.165 47.165 47.073 0.092 RESID 387 (G): H 8.571 8.571 7.728 0.843 RESID 388 (V): N 120.295 120.295 123.225 -2.930 RESID 388 (V): HA 3.554 3.554 3.730 -0.176 RESID 388 (V): C 177.125 177.125 177.567 -0.442 RESID 388 (V): CA 66.945 66.945 65.739 1.206 RESID 388 (V): CB 30.743 30.743 31.623 -0.880 RESID 388 (V): H 8.325 8.325 7.779 0.546 RESID 389 (L): N 118.818 118.818 120.726 -1.908 RESID 389 (L): HA 3.942 3.942 3.990 -0.048 RESID 389 (L): C 178.424 178.424 178.725 -0.301 RESID 389 (L): CA 58.238 58.238 58.176 0.062 RESID 389 (L): CB 40.931 40.931 41.985 -1.054 RESID 389 (L): H 8.247 8.247 7.662 0.585 RESID 390 (I): N 117.723 117.723 119.179 -1.456 RESID 390 (I): HA 3.627 3.627 3.695 -0.067 RESID 390 (I): C 177.288 177.288 178.173 -0.885 RESID 390 (I): CA 65.291 65.291 64.749 0.542 RESID 390 (I): CB 36.863 36.863 37.094 -0.231 RESID 390 (I): H 8.391 8.391 7.533 0.858 RESID 391 (L): N 119.305 119.305 120.243 -0.938 RESID 391 (L): HA 4.008 4.008 3.953 0.055 RESID 391 (L): C 178.661 178.661 179.259 -0.598 RESID 391 (L): CA 58.430 58.430 58.320 0.110 RESID 391 (L): CB 41.660 41.660 41.634 0.026 RESID 391 (L): H 8.125 8.125 7.536 0.589 RESID 392 (V): N 118.053 118.053 119.207 -1.154 RESID 392 (V): HA 3.591 3.591 3.681 -0.090 RESID 392 (V): C 177.570 177.570 177.938 -0.368 RESID 392 (V): CA 66.831 66.831 66.725 0.106 RESID 392 (V): CB 30.742 30.742 31.331 -0.589 RESID 392 (V): H 8.519 8.519 7.572 0.947 RESID 393 (L): N 119.542 119.542 119.939 -0.397 RESID 393 (L): HA 4.136 4.136 4.029 0.107 RESID 393 (L): C 179.296 179.296 179.122 0.174 RESID 393 (L): CA 58.238 58.238 58.274 -0.036 RESID 393 (L): CB 41.669 41.669 41.796 -0.127 RESID 393 (L): H 8.410 8.410 7.512 0.898 RESID 394 (L): N 118.953 118.953 120.053 -1.100 RESID 394 (L): HA 4.174 4.174 3.967 0.207 RESID 394 (L): C 178.823 178.823 178.301 0.522 RESID 394 (L): CA 58.238 58.238 58.175 0.063 RESID 394 (L): CB 41.664 41.664 41.761 -0.097 RESID 394 (L): H 8.830 8.830 7.772 1.058 RESID 395 (A): N 121.328 121.328 121.938 -0.610 RESID 395 (A): HA 3.967 3.967 3.983 -0.016 RESID 395 (A): C 179.065 179.065 179.441 -0.376 RESID 395 (A): CA 55.471 55.471 55.168 0.303 RESID 395 (A): CB 18.078 18.078 17.903 0.175 RESID 395 (A): H 8.770 8.770 7.699 1.071 RESID 396 (Y): N 117.335 117.335 119.891 -2.556 RESID 396 (Y): HA 4.131 4.131 4.165 -0.034 RESID 396 (Y): C 177.041 177.041 177.400 -0.359 RESID 396 (Y): CA 61.558 61.558 61.126 0.432 RESID 396 (Y): CB 38.405 38.405 38.606 -0.201 RESID 396 (Y): H 8.611 8.611 7.952 0.659 RESID 397 (F): N 116.158 116.158 120.522 -4.364 RESID 397 (F): HA 4.161 4.161 3.992 0.169 RESID 397 (F): C 177.487 177.487 177.386 0.101 RESID 397 (F): CA 61.749 61.749 62.246 -0.497 RESID 397 (F): CB 39.421 39.421 39.113 0.308 RESID 397 (F): H 8.702 8.702 8.271 0.431 RESID 398 (I): N 116.566 116.566 117.922 -1.356 RESID 398 (I): HA 4.033 4.033 3.770 0.263 RESID 398 (I): C 177.491 177.491 178.326 -0.835 RESID 398 (I): CA 63.046 63.046 64.758 -1.712 RESID 398 (I): CB 37.316 37.316 37.822 -0.506 RESID 398 (I): H 8.688 8.688 8.065 0.623 RESID 399 (G): N 107.789 107.789 107.829 -0.040 RESID 399 (G): CA 46.587 46.587 46.550 0.037 RESID 399 (G): H 8.232 8.232 7.590 0.642 RESID 400 (L): N 119.863 119.863 119.796 0.067 RESID 400 (L): HA 4.268 4.268 3.896 0.372 RESID 400 (L): CA 55.997 55.997 56.442 -0.445 RESID 400 (L): CB 35.420 35.420 41.812 -6.392 RESID 400 (L): H 8.082 8.082 7.236 0.846 RESID 401 (K): N 118.041 118.041 117.998 0.043 RESID 401 (K): HA 4.136 4.136 4.229 -0.093 RESID 401 (K): C 176.877 176.877 175.523 1.354 RESID 401 (K): CA 56.579 56.579 55.547 1.032 RESID 401 (K): CB 32.049 32.049 33.030 -0.981 RESID 401 (K): H 7.931 7.931 7.230 0.701 RESID 402 (H): N 117.540 117.540 122.055 -4.515 RESID 402 (H): HA 4.523 4.523 4.469 0.054 RESID 402 (H): C 175.186 175.186 175.113 0.073 RESID 402 (H): CA 56.756 56.756 56.547 0.209 RESID 402 (H): CB 30.187 30.187 30.250 -0.063 RESID 402 (H): H 8.067 8.067 8.379 -0.312 RESID 403 (H): N 120.071 120.071 125.887 -5.816 RESID 403 (H): CA 54.526 54.526 55.570 -1.044 RESID 403 (H): H 8.208 8.208 8.200 0.008 RESID 404 (H): HA 4.563 4.563 4.434 0.129 RESID 404 (H): C 174.946 174.946 175.788 -0.842 RESID 404 (H): CA 56.203 56.203 56.379 -0.176 RESID 404 (H): CB 30.305 30.305 30.531 -0.226 RESID 405 (A): N 123.857 123.857 128.540 -4.683 RESID 405 (A): HA 4.321 4.321 4.254 0.067 RESID 405 (A): C 177.729 177.729 178.134 -0.405 RESID 405 (A): CA 52.517 52.517 53.511 -0.994 RESID 405 (A): CB 18.939 18.939 19.043 -0.104 RESID 405 (A): H 8.242 8.242 8.473 -0.231 RESID 406 (G): N 107.153 107.153 107.149 0.004 RESID 406 (G): C 176.317 176.317 174.756 1.561 RESID 406 (G): CA 45.125 45.125 45.423 -0.298 RESID 406 (G): H 8.373 8.373 8.301 0.072 RESID 407 (Y): N 119.295 119.295 119.772 -0.477 RESID 407 (Y): HA 4.587 4.587 4.631 -0.044 RESID 407 (Y): C 175.714 175.714 174.752 0.962 RESID 407 (Y): CA 57.875 57.875 56.349 1.526 RESID 407 (Y): CB 38.831 38.831 40.093 -1.262 RESID 407 (Y): H 8.005 8.005 7.395 0.610 RESID 408 (E): N 121.193 121.193 124.783 -3.590 RESID 408 (E): HA 4.205 4.205 4.306 -0.101 RESID 408 (E): C 175.913 175.913 176.049 -0.136 RESID 408 (E): CA 56.582 56.582 57.249 -0.667 RESID 408 (E): CB 29.868 29.868 30.337 -0.469 RESID 408 (E): H 8.429 8.429 8.849 -0.420 RESID 409 (Q): N 119.975 119.975 125.675 -5.700 RESID 409 (Q): HA 4.266 4.266 4.141 0.125 RESID 409 (Q): C 174.502 174.502 175.688 -1.186 RESID 409 (Q): CA 55.469 55.469 55.796 -0.327 RESID 409 (Q): CB 29.418 29.418 28.909 0.509 RESID 409 (Q): H 8.119 8.119 8.659 -0.540 N HA C CA CB H RESID 371 (D): -1.957 0.097 0.038 -1.052 -0.418 -0.074 RESID 372 (D): -0.047 -0.068 -1.787 0.756 3.885 0.144 RESID 373 (D): -5.422 0.069 -0.233 0.891 0.342 -0.672 RESID 374 (N): -1.435 0.204 -0.437 -0.312 -0.170 -0.309 RESID 375 (F): 3.466 0.471 0.713 -1.679 1.435 0.187 RESID 376 (L): -1.022 -0.655 ----- 2.897 ----- 0.772 RESID 378 (P): ----- -0.885 ----- 2.152 4.809 ----- RESID 379 (I): -2.232 0.191 -2.528 -7.917 1.904 0.057 RESID 380 (A): -1.748 -0.150 ----- 3.137 -0.232 -0.074 RESID 381 (V): ----- -0.078 -0.479 0.491 -3.256 ----- RESID 382 (G): -0.713 ----- -0.982 0.314 ----- -0.025 RESID 383 (A): -1.680 -0.157 ----- 0.143 ----- 1.275 RESID 384 (A): -2.453 -0.124 -0.506 0.309 -0.064 0.621 RESID 385 (L): -3.302 0.049 -0.278 0.187 -0.634 0.622 RESID 386 (A): -0.548 -0.140 -0.711 0.014 0.644 0.618 RESID 387 (G): -3.124 ----- -1.712 0.092 ----- 0.843 RESID 388 (V): -2.930 -0.176 -0.442 1.206 -0.880 0.546 RESID 389 (L): -1.908 -0.048 -0.301 0.062 -1.054 0.585 RESID 390 (I): -1.456 -0.067 -0.885 0.542 -0.231 0.858 RESID 391 (L): -0.938 0.055 -0.598 0.110 0.026 0.589 RESID 392 (V): -1.154 -0.090 -0.368 0.106 -0.589 0.947 RESID 393 (L): -0.397 0.107 0.174 -0.036 -0.127 0.898 RESID 394 (L): -1.100 0.207 0.522 0.063 -0.097 1.058 RESID 395 (A): -0.610 -0.016 -0.376 0.303 0.175 1.071 RESID 396 (Y): -2.556 -0.034 -0.359 0.432 -0.201 0.659 RESID 397 (F): -4.364 0.169 0.101 -0.497 0.308 0.431 RESID 398 (I): -1.356 0.263 -0.835 -1.712 -0.506 0.623 RESID 399 (G): -0.040 ----- ----- 0.037 ----- 0.642 RESID 400 (L): 0.067 0.372 ----- -0.445 -6.392 0.846 RESID 401 (K): 0.043 -0.093 1.354 1.032 -0.981 0.701 RESID 402 (H): -4.515 0.054 0.073 0.209 -0.063 -0.312 RESID 403 (H): -5.816 ----- ----- -1.044 ----- 0.008 RESID 404 (H): ----- 0.129 -0.842 -0.176 -0.226 ----- RESID 405 (A): -4.683 0.067 -0.405 -0.994 -0.104 -0.231 RESID 406 (G): 0.004 ----- 1.561 -0.298 ----- 0.072 RESID 407 (Y): -0.477 -0.044 0.962 1.526 -1.262 0.610 RESID 408 (E): -3.590 -0.101 -0.136 -0.667 -0.469 -0.420 RESID 409 (Q): -5.700 0.125 -1.186 -0.327 0.509 -0.540 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 36 Average Difference: 1.975 +/- 2.022 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 39 Average Difference: 0.002 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 32 Average Difference: 0.294 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.893 ppm Count: 39 Average Difference: -0.152 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 1.823 ppm Count: 32 Average Difference: 0.184 +/- 1.842 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 36 Average Difference: -0.391 +/- 0.499 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 126.752 -8.081 RESID 370 (A): HA 4.381 4.381 4.235 0.146 RESID 370 (A): C 177.611 177.611 177.283 0.328 RESID 370 (A): CA 57.681 57.681 53.851 3.830 RESID 370 (A): CB 18.519 18.519 19.256 -0.737 RESID 370 (A): H 8.327 8.327 8.527 -0.200 RESID 371 (D): N 117.937 117.937 116.232 1.705 RESID 371 (D): HA 4.591 4.591 4.633 -0.042 RESID 371 (D): C 176.270 176.270 174.307 1.963 RESID 371 (D): CA 54.559 54.559 52.986 1.573 RESID 371 (D): CB 40.794 40.794 41.689 -0.895 RESID 371 (D): H 8.312 8.312 7.986 0.326 RESID 372 (D): N 120.265 120.265 121.230 -0.965 RESID 372 (D): HA 4.592 4.592 4.566 0.026 RESID 372 (D): C 174.015 174.015 176.097 -2.082 RESID 372 (D): CA 54.394 54.394 54.031 0.364 RESID 372 (D): CB 45.143 45.143 41.289 3.854 RESID 372 (D): H 8.162 8.162 8.246 -0.084 RESID 373 (D): N 119.394 119.394 121.278 -1.884 RESID 373 (D): HA 4.558 4.558 4.198 0.360 RESID 373 (D): C 176.197 176.197 176.086 0.111 RESID 373 (D): CA 54.544 54.544 55.368 -0.824 RESID 373 (D): CB 40.791 40.791 41.021 -0.230 RESID 373 (D): H 8.024 8.024 8.419 -0.395 RESID 374 (N): N 118.531 118.531 117.103 1.428 RESID 374 (N): HA 4.695 4.695 4.408 0.287 RESID 374 (N): C 175.428 175.428 174.431 0.997 RESID 374 (N): CA 53.259 53.259 53.304 -0.045 RESID 374 (N): CB 38.615 38.615 38.660 -0.045 RESID 374 (N): H 8.272 8.272 7.720 0.552 RESID 375 (F): N 119.764 119.764 124.386 -4.622 RESID 375 (F): HA 4.591 4.591 4.698 -0.107 RESID 375 (F): C 175.310 175.310 175.821 -0.511 RESID 375 (F): CA 58.059 58.059 57.326 0.733 RESID 375 (F): CB 38.998 38.998 39.366 -0.368 RESID 375 (F): H 8.505 8.505 8.483 0.022 RESID 376 (L): N 120.273 120.273 125.275 -5.002 RESID 376 (L): HA 4.074 4.074 4.210 -0.136 RESID 376 (L): CA 57.128 57.128 55.847 1.281 RESID 376 (L): H 8.066 8.066 8.726 -0.660 RESID 378 (P): HA 3.754 3.754 4.577 -0.823 RESID 378 (P): CA 64.752 64.752 62.391 2.361 RESID 378 (P): CB 37.219 37.219 32.678 4.541 RESID 379 (I): N 122.003 122.003 121.999 0.004 RESID 379 (I): HA 3.945 3.945 3.690 0.255 RESID 379 (I): C 175.348 175.348 177.666 -2.318 RESID 379 (I): CA 55.286 55.286 64.281 -8.995 RESID 379 (I): CB 38.743 38.743 37.434 1.309 RESID 379 (I): H 8.478 8.478 8.362 0.116 RESID 380 (A): N 119.873 119.873 121.822 -1.949 RESID 380 (A): HA 3.909 3.909 4.058 -0.149 RESID 380 (A): CA 57.880 57.880 54.802 3.078 RESID 380 (A): CB 17.360 17.360 17.494 -0.134 RESID 380 (A): H 8.473 8.473 8.493 -0.020 RESID 381 (V): HA 3.561 3.561 3.693 -0.132 RESID 381 (V): C 177.692 177.692 178.159 -0.467 RESID 381 (V): CA 66.521 66.521 66.094 0.427 RESID 381 (V): CB 28.496 28.496 31.150 -2.654 RESID 382 (G): N 106.163 106.163 107.311 -1.148 RESID 382 (G): C 174.260 174.260 175.331 -1.071 RESID 382 (G): CA 47.509 47.509 47.255 0.254 RESID 382 (G): H 8.501 8.501 8.699 -0.198 RESID 383 (A): N 122.404 122.404 124.091 -1.687 RESID 383 (A): HA 3.946 3.946 4.100 -0.154 RESID 383 (A): CA 54.931 54.931 54.790 0.141 RESID 383 (A): H 8.784 8.784 7.518 1.266 RESID 384 (A): N 119.037 119.037 121.494 -2.457 RESID 384 (A): HA 3.942 3.942 4.062 -0.120 RESID 384 (A): C 178.912 178.912 179.447 -0.535 RESID 384 (A): CA 55.077 55.077 54.785 0.292 RESID 384 (A): CB 18.082 18.082 18.134 -0.052 RESID 384 (A): H 8.171 8.171 7.545 0.626 RESID 385 (L): N 116.492 116.492 119.806 -3.314 RESID 385 (L): HA 3.993 3.993 3.947 0.046 RESID 385 (L): C 178.259 178.259 178.548 -0.289 RESID 385 (L): CA 57.691 57.691 57.486 0.206 RESID 385 (L): CB 41.228 41.228 41.866 -0.638 RESID 385 (L): H 8.343 8.343 7.729 0.614 RESID 386 (A): N 119.969 119.969 120.602 -0.633 RESID 386 (A): HA 3.881 3.881 4.011 -0.130 RESID 386 (A): C 179.027 179.027 179.732 -0.705 RESID 386 (A): CA 55.122 55.122 55.158 -0.036 RESID 386 (A): CB 18.667 18.667 17.993 0.674 RESID 386 (A): H 8.461 8.461 7.929 0.532 RESID 387 (G): N 104.018 104.018 107.072 -3.054 RESID 387 (G): C 174.500 174.500 176.202 -1.702 RESID 387 (G): CA 47.165 47.165 46.936 0.229 RESID 387 (G): H 8.571 8.571 7.727 0.844 RESID 388 (V): N 120.295 120.295 123.109 -2.814 RESID 388 (V): HA 3.554 3.554 3.605 -0.051 RESID 388 (V): C 177.125 177.125 177.467 -0.342 RESID 388 (V): CA 66.945 66.945 66.085 0.860 RESID 388 (V): CB 30.743 30.743 31.769 -1.026 RESID 388 (V): H 8.325 8.325 7.629 0.696 RESID 389 (L): N 118.818 118.818 120.776 -1.958 RESID 389 (L): HA 3.942 3.942 3.964 -0.022 RESID 389 (L): C 178.424 178.424 178.917 -0.493 RESID 389 (L): CA 58.238 58.238 57.942 0.296 RESID 389 (L): CB 40.931 40.931 41.939 -1.008 RESID 389 (L): H 8.247 8.247 7.755 0.492 RESID 390 (I): N 117.723 117.723 119.329 -1.606 RESID 390 (I): HA 3.627 3.627 3.694 -0.067 RESID 390 (I): C 177.288 177.288 178.227 -0.939 RESID 390 (I): CA 65.291 65.291 64.871 0.420 RESID 390 (I): CB 36.863 36.863 37.151 -0.289 RESID 390 (I): H 8.391 8.391 7.643 0.748 RESID 391 (L): N 119.305 119.305 120.177 -0.872 RESID 391 (L): HA 4.008 4.008 3.973 0.035 RESID 391 (L): C 178.661 178.661 179.324 -0.663 RESID 391 (L): CA 58.430 58.430 58.361 0.069 RESID 391 (L): CB 41.660 41.660 41.675 -0.015 RESID 391 (L): H 8.125 8.125 7.538 0.587 RESID 392 (V): N 118.053 118.053 119.027 -0.974 RESID 392 (V): HA 3.591 3.591 3.673 -0.082 RESID 392 (V): C 177.570 177.570 178.265 -0.695 RESID 392 (V): CA 66.831 66.831 66.567 0.264 RESID 392 (V): CB 30.742 30.742 31.153 -0.411 RESID 392 (V): H 8.519 8.519 7.612 0.907 RESID 393 (L): N 119.542 119.542 120.268 -0.726 RESID 393 (L): HA 4.136 4.136 4.046 0.090 RESID 393 (L): C 179.296 179.296 179.333 -0.037 RESID 393 (L): CA 58.238 58.238 58.234 0.004 RESID 393 (L): CB 41.669 41.669 41.804 -0.135 RESID 393 (L): H 8.410 8.410 7.612 0.798 RESID 394 (L): N 118.953 118.953 120.073 -1.120 RESID 394 (L): HA 4.174 4.174 3.965 0.209 RESID 394 (L): C 178.823 178.823 178.287 0.536 RESID 394 (L): CA 58.238 58.238 58.188 0.050 RESID 394 (L): CB 41.664 41.664 41.768 -0.104 RESID 394 (L): H 8.830 8.830 7.841 0.989 RESID 395 (A): N 121.328 121.328 121.932 -0.604 RESID 395 (A): HA 3.967 3.967 3.970 -0.003 RESID 395 (A): C 179.065 179.065 179.439 -0.374 RESID 395 (A): CA 55.471 55.471 55.159 0.312 RESID 395 (A): CB 18.078 18.078 17.893 0.185 RESID 395 (A): H 8.770 8.770 7.691 1.079 RESID 396 (Y): N 117.335 117.335 119.791 -2.456 RESID 396 (Y): HA 4.131 4.131 4.161 -0.030 RESID 396 (Y): C 177.041 177.041 177.363 -0.322 RESID 396 (Y): CA 61.558 61.558 61.159 0.399 RESID 396 (Y): CB 38.405 38.405 38.634 -0.229 RESID 396 (Y): H 8.611 8.611 7.905 0.706 RESID 397 (F): N 116.158 116.158 120.749 -4.591 RESID 397 (F): HA 4.161 4.161 4.005 0.156 RESID 397 (F): C 177.487 177.487 177.339 0.148 RESID 397 (F): CA 61.749 61.749 62.327 -0.578 RESID 397 (F): CB 39.421 39.421 39.075 0.346 RESID 397 (F): H 8.702 8.702 8.252 0.450 RESID 398 (I): N 116.566 116.566 117.460 -0.894 RESID 398 (I): HA 4.033 4.033 3.759 0.274 RESID 398 (I): C 177.491 177.491 177.408 0.083 RESID 398 (I): CA 63.046 63.046 64.704 -1.658 RESID 398 (I): CB 37.316 37.316 37.910 -0.594 RESID 398 (I): H 8.688 8.688 7.949 0.739 RESID 399 (G): N 107.789 107.789 106.376 1.413 RESID 399 (G): CA 46.587 46.587 46.370 0.217 RESID 399 (G): H 8.232 8.232 7.468 0.764 RESID 400 (L): N 119.863 119.863 120.912 -1.049 RESID 400 (L): HA 4.268 4.268 3.767 0.501 RESID 400 (L): CA 55.997 55.997 55.952 0.046 RESID 400 (L): CB 35.420 35.420 41.861 -6.441 RESID 400 (L): H 8.082 8.082 7.437 0.645 RESID 401 (K): N 118.041 118.041 118.561 -0.520 RESID 401 (K): HA 4.136 4.136 3.968 0.168 RESID 401 (K): C 176.877 176.877 175.732 1.145 RESID 401 (K): CA 56.579 56.579 56.343 0.236 RESID 401 (K): CB 32.049 32.049 32.738 -0.689 RESID 401 (K): H 7.931 7.931 7.194 0.737 RESID 402 (H): N 117.540 117.540 121.490 -3.950 RESID 402 (H): HA 4.523 4.523 4.184 0.339 RESID 402 (H): C 175.186 175.186 173.165 2.021 RESID 402 (H): CA 56.756 56.756 56.495 0.261 RESID 402 (H): CB 30.187 30.187 29.064 1.123 RESID 402 (H): H 8.067 8.067 8.495 -0.428 RESID 403 (H): N 120.071 120.071 121.808 -1.737 RESID 403 (H): CA 54.526 54.526 55.714 -1.188 RESID 403 (H): H 8.208 8.208 7.959 0.249 RESID 404 (H): HA 4.563 4.563 4.665 -0.102 RESID 404 (H): C 174.946 174.946 175.663 -0.717 RESID 404 (H): CA 56.203 56.203 55.669 0.534 RESID 404 (H): CB 30.305 30.305 31.029 -0.724 RESID 405 (A): N 123.857 123.857 128.924 -5.067 RESID 405 (A): HA 4.321 4.321 4.333 -0.012 RESID 405 (A): C 177.729 177.729 177.668 0.061 RESID 405 (A): CA 52.517 52.517 52.962 -0.445 RESID 405 (A): CB 18.939 18.939 19.226 -0.287 RESID 405 (A): H 8.242 8.242 8.715 -0.473 RESID 406 (G): N 107.153 107.153 106.671 0.482 RESID 406 (G): C 176.317 176.317 174.775 1.542 RESID 406 (G): CA 45.125 45.125 45.435 -0.310 RESID 406 (G): H 8.373 8.373 8.481 -0.108 RESID 407 (Y): N 119.295 119.295 121.821 -2.526 RESID 407 (Y): HA 4.587 4.587 4.429 0.158 RESID 407 (Y): C 175.714 175.714 174.838 0.876 RESID 407 (Y): CA 57.875 57.875 57.118 0.757 RESID 407 (Y): CB 38.831 38.831 39.590 -0.759 RESID 407 (Y): H 8.005 8.005 7.607 0.398 RESID 408 (E): N 121.193 121.193 128.330 -7.137 RESID 408 (E): HA 4.205 4.205 3.976 0.229 RESID 408 (E): C 175.913 175.913 175.343 0.570 RESID 408 (E): CA 56.582 56.582 56.098 0.484 RESID 408 (E): CB 29.868 29.868 29.948 -0.080 RESID 408 (E): H 8.429 8.429 7.964 0.465 RESID 409 (Q): N 119.975 119.975 124.637 -4.662 RESID 409 (Q): HA 4.266 4.266 4.255 0.011 RESID 409 (Q): C 174.502 174.502 175.342 -0.840 RESID 409 (Q): CA 55.469 55.469 55.540 -0.071 RESID 409 (Q): CB 29.418 29.418 29.236 0.182 RESID 409 (Q): H 8.119 8.119 8.424 -0.305 N HA C CA CB H RESID 371 (D): 1.705 -0.042 1.963 1.573 -0.895 0.326 RESID 372 (D): -0.965 0.026 -2.082 0.364 3.854 -0.084 RESID 373 (D): -1.884 0.360 0.111 -0.824 -0.230 -0.395 RESID 374 (N): 1.428 0.287 0.997 -0.045 -0.045 0.552 RESID 375 (F): -4.622 -0.107 -0.511 0.733 -0.368 0.022 RESID 376 (L): -5.002 -0.136 ----- 1.281 ----- -0.660 RESID 378 (P): ----- -0.823 ----- 2.361 4.541 ----- RESID 379 (I): 0.004 0.255 -2.318 -8.995 1.309 0.116 RESID 380 (A): -1.949 -0.149 ----- 3.078 -0.134 -0.020 RESID 381 (V): ----- -0.132 -0.467 0.427 -2.654 ----- RESID 382 (G): -1.148 ----- -1.071 0.254 ----- -0.198 RESID 383 (A): -1.687 -0.154 ----- 0.141 ----- 1.266 RESID 384 (A): -2.457 -0.120 -0.535 0.292 -0.052 0.626 RESID 385 (L): -3.314 0.046 -0.289 0.206 -0.638 0.614 RESID 386 (A): -0.633 -0.130 -0.705 -0.036 0.674 0.532 RESID 387 (G): -3.054 ----- -1.702 0.229 ----- 0.844 RESID 388 (V): -2.814 -0.051 -0.342 0.860 -1.026 0.696 RESID 389 (L): -1.958 -0.022 -0.493 0.296 -1.008 0.492 RESID 390 (I): -1.606 -0.067 -0.939 0.420 -0.289 0.748 RESID 391 (L): -0.872 0.035 -0.663 0.069 -0.015 0.587 RESID 392 (V): -0.974 -0.082 -0.695 0.264 -0.411 0.907 RESID 393 (L): -0.726 0.090 -0.037 0.004 -0.135 0.798 RESID 394 (L): -1.120 0.209 0.536 0.050 -0.104 0.989 RESID 395 (A): -0.604 -0.003 -0.374 0.312 0.185 1.079 RESID 396 (Y): -2.456 -0.030 -0.322 0.399 -0.229 0.706 RESID 397 (F): -4.591 0.156 0.148 -0.578 0.346 0.450 RESID 398 (I): -0.894 0.274 0.083 -1.658 -0.594 0.739 RESID 399 (G): 1.413 ----- ----- 0.217 ----- 0.764 RESID 400 (L): -1.049 0.501 ----- 0.046 -6.441 0.645 RESID 401 (K): -0.520 0.168 1.145 0.236 -0.689 0.737 RESID 402 (H): -3.950 0.339 2.021 0.261 1.123 -0.428 RESID 403 (H): -1.737 ----- ----- -1.188 ----- 0.249 RESID 404 (H): ----- -0.102 -0.717 0.534 -0.724 ----- RESID 405 (A): -5.067 -0.012 0.061 -0.445 -0.287 -0.473 RESID 406 (G): 0.482 ----- 1.542 -0.310 ----- -0.108 RESID 407 (Y): -2.526 0.158 0.876 0.757 -0.759 0.398 RESID 408 (E): -7.137 0.229 0.570 0.484 -0.080 0.465 RESID 409 (Q): -4.662 0.011 -0.840 -0.071 0.182 -0.305 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 36 Average Difference: 2.084 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 39 Average Difference: -0.037 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 32 Average Difference: 0.148 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.783 ppm Count: 39 Average Difference: -0.149 +/- 1.800 ppm DATA CS_STAT_INFO CB RMS: 1.714 ppm Count: 32 Average Difference: 0.198 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 36 Average Difference: -0.374 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 123.010 -4.339 RESID 370 (A): HA 4.381 4.381 4.243 0.138 RESID 370 (A): C 177.611 177.611 177.504 0.107 RESID 370 (A): CA 57.681 57.681 53.718 3.963 RESID 370 (A): CB 18.519 18.519 19.053 -0.534 RESID 370 (A): H 8.327 8.327 8.226 0.101 RESID 371 (D): N 117.937 117.937 119.520 -1.583 RESID 371 (D): HA 4.591 4.591 4.695 -0.104 RESID 371 (D): C 176.270 176.270 175.288 0.982 RESID 371 (D): CA 54.559 54.559 53.486 1.073 RESID 371 (D): CB 40.794 40.794 41.027 -0.233 RESID 371 (D): H 8.312 8.312 7.954 0.358 RESID 372 (D): N 120.265 120.265 125.419 -5.154 RESID 372 (D): HA 4.592 4.592 4.645 -0.053 RESID 372 (D): C 174.015 174.015 176.029 -2.014 RESID 372 (D): CA 54.394 54.394 54.331 0.063 RESID 372 (D): CB 45.143 45.143 41.713 3.430 RESID 372 (D): H 8.162 8.162 8.322 -0.160 RESID 373 (D): N 119.394 119.394 122.217 -2.823 RESID 373 (D): HA 4.558 4.558 4.622 -0.064 RESID 373 (D): C 176.197 176.197 176.186 0.011 RESID 373 (D): CA 54.544 54.544 54.096 0.448 RESID 373 (D): CB 40.791 40.791 41.941 -1.150 RESID 373 (D): H 8.024 8.024 8.338 -0.314 RESID 374 (N): N 118.531 118.531 119.923 -1.392 RESID 374 (N): HA 4.695 4.695 4.445 0.250 RESID 374 (N): C 175.428 175.428 176.680 -1.252 RESID 374 (N): CA 53.259 53.259 55.173 -1.914 RESID 374 (N): CB 38.615 38.615 38.421 0.194 RESID 374 (N): H 8.272 8.272 8.561 -0.289 RESID 375 (F): N 119.764 119.764 118.219 1.545 RESID 375 (F): HA 4.591 4.591 4.308 0.283 RESID 375 (F): C 175.310 175.310 176.104 -0.794 RESID 375 (F): CA 58.059 58.059 59.961 -1.902 RESID 375 (F): CB 38.998 38.998 38.741 0.257 RESID 375 (F): H 8.505 8.505 7.887 0.618 RESID 376 (L): N 120.273 120.273 119.797 0.476 RESID 376 (L): HA 4.074 4.074 4.408 -0.334 RESID 376 (L): CA 57.128 57.128 55.331 1.798 RESID 376 (L): H 8.066 8.066 7.750 0.316 RESID 378 (P): HA 3.754 3.754 4.524 -0.770 RESID 378 (P): CA 64.752 64.752 61.681 3.071 RESID 378 (P): CB 37.219 37.219 32.808 4.411 RESID 379 (I): N 122.003 122.003 122.735 -0.732 RESID 379 (I): HA 3.945 3.945 3.682 0.263 RESID 379 (I): C 175.348 175.348 177.871 -2.523 RESID 379 (I): CA 55.286 55.286 64.846 -9.560 RESID 379 (I): CB 38.743 38.743 37.699 1.044 RESID 379 (I): H 8.478 8.478 8.633 -0.155 RESID 380 (A): N 119.873 119.873 121.620 -1.747 RESID 380 (A): HA 3.909 3.909 4.072 -0.163 RESID 380 (A): CA 57.880 57.880 54.755 3.125 RESID 380 (A): CB 17.360 17.360 17.369 -0.009 RESID 380 (A): H 8.473 8.473 8.390 0.083 RESID 381 (V): HA 3.561 3.561 3.753 -0.192 RESID 381 (V): C 177.692 177.692 177.734 -0.042 RESID 381 (V): CA 66.521 66.521 64.935 1.586 RESID 381 (V): CB 28.496 28.496 31.224 -2.728 RESID 382 (G): N 106.163 106.163 106.859 -0.696 RESID 382 (G): C 174.260 174.260 175.208 -0.948 RESID 382 (G): CA 47.509 47.509 47.264 0.245 RESID 382 (G): H 8.501 8.501 8.673 -0.172 RESID 383 (A): N 122.404 122.404 124.286 -1.882 RESID 383 (A): HA 3.946 3.946 4.079 -0.133 RESID 383 (A): CA 54.931 54.931 54.843 0.088 RESID 383 (A): H 8.784 8.784 7.422 1.362 RESID 384 (A): N 119.037 119.037 121.383 -2.346 RESID 384 (A): HA 3.942 3.942 4.071 -0.129 RESID 384 (A): C 178.912 178.912 179.418 -0.506 RESID 384 (A): CA 55.077 55.077 54.810 0.267 RESID 384 (A): CB 18.082 18.082 18.169 -0.087 RESID 384 (A): H 8.171 8.171 7.745 0.426 RESID 385 (L): N 116.492 116.492 119.998 -3.506 RESID 385 (L): HA 3.993 3.993 3.935 0.058 RESID 385 (L): C 178.259 178.259 178.539 -0.280 RESID 385 (L): CA 57.691 57.691 57.559 0.132 RESID 385 (L): CB 41.228 41.228 41.854 -0.626 RESID 385 (L): H 8.343 8.343 7.823 0.520 RESID 386 (A): N 119.969 119.969 120.661 -0.692 RESID 386 (A): HA 3.881 3.881 3.998 -0.117 RESID 386 (A): C 179.027 179.027 179.768 -0.741 RESID 386 (A): CA 55.122 55.122 55.309 -0.188 RESID 386 (A): CB 18.667 18.667 17.961 0.706 RESID 386 (A): H 8.461 8.461 8.106 0.355 RESID 387 (G): N 104.018 104.018 107.194 -3.176 RESID 387 (G): C 174.500 174.500 176.365 -1.865 RESID 387 (G): CA 47.165 47.165 47.108 0.057 RESID 387 (G): H 8.571 8.571 7.696 0.875 RESID 388 (V): N 120.295 120.295 123.200 -2.905 RESID 388 (V): HA 3.554 3.554 3.743 -0.189 RESID 388 (V): C 177.125 177.125 177.690 -0.565 RESID 388 (V): CA 66.945 66.945 66.036 0.909 RESID 388 (V): CB 30.743 30.743 31.436 -0.693 RESID 388 (V): H 8.325 8.325 8.068 0.257 RESID 389 (L): N 118.818 118.818 121.425 -2.607 RESID 389 (L): HA 3.942 3.942 3.970 -0.028 RESID 389 (L): C 178.424 178.424 178.940 -0.516 RESID 389 (L): CA 58.238 58.238 58.509 -0.271 RESID 389 (L): CB 40.931 40.931 42.060 -1.129 RESID 389 (L): H 8.247 8.247 8.318 -0.071 RESID 390 (I): N 117.723 117.723 119.098 -1.375 RESID 390 (I): HA 3.627 3.627 3.634 -0.007 RESID 390 (I): C 177.288 177.288 177.894 -0.606 RESID 390 (I): CA 65.291 65.291 65.354 -0.063 RESID 390 (I): CB 36.863 36.863 37.901 -1.038 RESID 390 (I): H 8.391 8.391 7.612 0.779 RESID 391 (L): N 119.305 119.305 120.415 -1.110 RESID 391 (L): HA 4.008 4.008 3.940 0.068 RESID 391 (L): C 178.661 178.661 179.052 -0.391 RESID 391 (L): CA 58.430 58.430 58.437 -0.007 RESID 391 (L): CB 41.660 41.660 41.724 -0.063 RESID 391 (L): H 8.125 8.125 7.616 0.509 RESID 392 (V): N 118.053 118.053 119.052 -0.999 RESID 392 (V): HA 3.591 3.591 3.605 -0.014 RESID 392 (V): C 177.570 177.570 177.964 -0.394 RESID 392 (V): CA 66.831 66.831 66.743 0.088 RESID 392 (V): CB 30.742 30.742 31.649 -0.907 RESID 392 (V): H 8.519 8.519 8.027 0.492 RESID 393 (L): N 119.542 119.542 120.042 -0.500 RESID 393 (L): HA 4.136 4.136 4.044 0.092 RESID 393 (L): C 179.296 179.296 179.163 0.133 RESID 393 (L): CA 58.238 58.238 58.085 0.153 RESID 393 (L): CB 41.669 41.669 41.873 -0.204 RESID 393 (L): H 8.410 8.410 7.477 0.933 RESID 394 (L): N 118.953 118.953 120.075 -1.122 RESID 394 (L): HA 4.174 4.174 3.972 0.202 RESID 394 (L): C 178.823 178.823 178.299 0.524 RESID 394 (L): CA 58.238 58.238 58.191 0.047 RESID 394 (L): CB 41.664 41.664 41.787 -0.123 RESID 394 (L): H 8.830 8.830 7.957 0.873 RESID 395 (A): N 121.328 121.328 121.920 -0.592 RESID 395 (A): HA 3.967 3.967 3.995 -0.028 RESID 395 (A): C 179.065 179.065 179.458 -0.393 RESID 395 (A): CA 55.471 55.471 55.176 0.295 RESID 395 (A): CB 18.078 18.078 17.912 0.166 RESID 395 (A): H 8.770 8.770 7.712 1.058 RESID 396 (Y): N 117.335 117.335 119.810 -2.475 RESID 396 (Y): HA 4.131 4.131 4.177 -0.046 RESID 396 (Y): C 177.041 177.041 177.329 -0.288 RESID 396 (Y): CA 61.558 61.558 61.122 0.436 RESID 396 (Y): CB 38.405 38.405 38.632 -0.227 RESID 396 (Y): H 8.611 8.611 7.905 0.706 RESID 397 (F): N 116.158 116.158 120.832 -4.674 RESID 397 (F): HA 4.161 4.161 3.989 0.172 RESID 397 (F): C 177.487 177.487 177.340 0.147 RESID 397 (F): CA 61.749 61.749 62.327 -0.578 RESID 397 (F): CB 39.421 39.421 39.072 0.349 RESID 397 (F): H 8.702 8.702 8.249 0.453 RESID 398 (I): N 116.566 116.566 117.970 -1.404 RESID 398 (I): HA 4.033 4.033 3.764 0.269 RESID 398 (I): C 177.491 177.491 178.007 -0.516 RESID 398 (I): CA 63.046 63.046 64.866 -1.820 RESID 398 (I): CB 37.316 37.316 37.914 -0.598 RESID 398 (I): H 8.688 8.688 8.071 0.617 RESID 399 (G): N 107.789 107.789 107.224 0.565 RESID 399 (G): CA 46.587 46.587 46.591 -0.004 RESID 399 (G): H 8.232 8.232 7.532 0.700 RESID 400 (L): N 119.863 119.863 121.220 -1.357 RESID 400 (L): HA 4.268 4.268 3.780 0.488 RESID 400 (L): CA 55.997 55.997 56.095 -0.098 RESID 400 (L): CB 35.420 35.420 41.625 -6.205 RESID 400 (L): H 8.082 8.082 7.701 0.381 RESID 401 (K): N 118.041 118.041 117.725 0.316 RESID 401 (K): HA 4.136 4.136 3.941 0.195 RESID 401 (K): C 176.877 176.877 176.552 0.325 RESID 401 (K): CA 56.579 56.579 56.344 0.235 RESID 401 (K): CB 32.049 32.049 33.303 -1.254 RESID 401 (K): H 7.931 7.931 7.249 0.682 RESID 402 (H): N 117.540 117.540 119.808 -2.268 RESID 402 (H): HA 4.523 4.523 4.207 0.316 RESID 402 (H): C 175.186 175.186 175.474 -0.288 RESID 402 (H): CA 56.756 56.756 58.647 -1.891 RESID 402 (H): CB 30.187 30.187 29.986 0.201 RESID 402 (H): H 8.067 8.067 8.452 -0.385 RESID 403 (H): N 120.071 120.071 117.914 2.157 RESID 403 (H): CA 54.526 54.526 56.518 -1.992 RESID 403 (H): H 8.208 8.208 7.954 0.254 RESID 404 (H): HA 4.563 4.563 4.757 -0.194 RESID 404 (H): C 174.946 174.946 174.298 0.648 RESID 404 (H): CA 56.203 56.203 54.986 1.217 RESID 404 (H): CB 30.305 30.305 32.660 -2.355 RESID 405 (A): N 123.857 123.857 126.330 -2.473 RESID 405 (A): HA 4.321 4.321 4.351 -0.030 RESID 405 (A): C 177.729 177.729 178.630 -0.901 RESID 405 (A): CA 52.517 52.517 53.938 -1.421 RESID 405 (A): CB 18.939 18.939 19.260 -0.321 RESID 405 (A): H 8.242 8.242 8.663 -0.421 RESID 406 (G): N 107.153 107.153 106.006 1.147 RESID 406 (G): C 176.317 176.317 174.247 2.070 RESID 406 (G): CA 45.125 45.125 45.512 -0.387 RESID 406 (G): H 8.373 8.373 8.188 0.185 RESID 407 (Y): N 119.295 119.295 120.669 -1.374 RESID 407 (Y): HA 4.587 4.587 4.419 0.168 RESID 407 (Y): C 175.714 175.714 174.864 0.850 RESID 407 (Y): CA 57.875 57.875 57.236 0.639 RESID 407 (Y): CB 38.831 38.831 39.254 -0.423 RESID 407 (Y): H 8.005 8.005 7.677 0.328 RESID 408 (E): N 121.193 121.193 126.879 -5.686 RESID 408 (E): HA 4.205 4.205 4.139 0.066 RESID 408 (E): C 175.913 175.913 175.950 -0.037 RESID 408 (E): CA 56.582 56.582 56.082 0.500 RESID 408 (E): CB 29.868 29.868 29.817 0.051 RESID 408 (E): H 8.429 8.429 7.971 0.458 RESID 409 (Q): N 119.975 119.975 122.553 -2.578 RESID 409 (Q): HA 4.266 4.266 4.339 -0.073 RESID 409 (Q): C 174.502 174.502 174.473 0.029 RESID 409 (Q): CA 55.469 55.469 56.904 -1.435 RESID 409 (Q): CB 29.418 29.418 29.449 -0.031 RESID 409 (Q): H 8.119 8.119 8.633 -0.514 N HA C CA CB H RESID 371 (D): -1.583 -0.104 0.982 1.073 -0.233 0.358 RESID 372 (D): -5.154 -0.053 -2.014 0.063 3.430 -0.160 RESID 373 (D): -2.823 -0.064 0.011 0.448 -1.150 -0.314 RESID 374 (N): -1.392 0.250 -1.252 -1.914 0.194 -0.289 RESID 375 (F): 1.545 0.283 -0.794 -1.902 0.257 0.618 RESID 376 (L): 0.476 -0.334 ----- 1.798 ----- 0.316 RESID 378 (P): ----- -0.770 ----- 3.071 4.411 ----- RESID 379 (I): -0.732 0.263 -2.523 -9.560 1.044 -0.155 RESID 380 (A): -1.747 -0.163 ----- 3.125 -0.009 0.083 RESID 381 (V): ----- -0.192 -0.042 1.586 -2.728 ----- RESID 382 (G): -0.696 ----- -0.948 0.245 ----- -0.172 RESID 383 (A): -1.882 -0.133 ----- 0.088 ----- 1.362 RESID 384 (A): -2.346 -0.129 -0.506 0.267 -0.087 0.426 RESID 385 (L): -3.506 0.058 -0.280 0.132 -0.626 0.520 RESID 386 (A): -0.692 -0.117 -0.741 -0.188 0.706 0.355 RESID 387 (G): -3.176 ----- -1.865 0.057 ----- 0.875 RESID 388 (V): -2.905 -0.189 -0.565 0.909 -0.693 0.257 RESID 389 (L): -2.607 -0.028 -0.516 -0.271 -1.129 -0.071 RESID 390 (I): -1.375 -0.007 -0.606 -0.063 -1.038 0.779 RESID 391 (L): -1.110 0.068 -0.391 -0.007 -0.063 0.509 RESID 392 (V): -0.999 -0.014 -0.394 0.088 -0.907 0.492 RESID 393 (L): -0.500 0.092 0.133 0.153 -0.204 0.933 RESID 394 (L): -1.122 0.202 0.524 0.047 -0.123 0.873 RESID 395 (A): -0.592 -0.028 -0.393 0.295 0.166 1.058 RESID 396 (Y): -2.475 -0.046 -0.288 0.436 -0.227 0.706 RESID 397 (F): -4.674 0.172 0.147 -0.578 0.349 0.453 RESID 398 (I): -1.404 0.269 -0.516 -1.820 -0.598 0.617 RESID 399 (G): 0.565 ----- ----- -0.004 ----- 0.700 RESID 400 (L): -1.357 0.488 ----- -0.098 -6.205 0.381 RESID 401 (K): 0.316 0.195 0.325 0.235 -1.254 0.682 RESID 402 (H): -2.268 0.316 -0.288 -1.891 0.201 -0.385 RESID 403 (H): 2.157 ----- ----- -1.992 ----- 0.254 RESID 404 (H): ----- -0.194 0.648 1.217 -2.355 ----- RESID 405 (A): -2.473 -0.030 -0.901 -1.421 -0.321 -0.421 RESID 406 (G): 1.147 ----- 2.070 -0.387 ----- 0.185 RESID 407 (Y): -1.374 0.168 0.850 0.639 -0.423 0.328 RESID 408 (E): -5.686 0.066 -0.037 0.500 0.051 0.458 RESID 409 (Q): -2.578 -0.073 0.029 -1.435 -0.031 -0.514 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 36 Average Difference: 1.649 +/- 1.773 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 39 Average Difference: -0.010 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 32 Average Difference: 0.314 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 2.024 ppm Count: 39 Average Difference: 0.079 +/- 2.049 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 32 Average Difference: 0.316 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 36 Average Difference: -0.339 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 125.404 -6.733 RESID 370 (A): HA 4.381 4.381 4.453 -0.072 RESID 370 (A): C 177.611 177.611 175.237 2.374 RESID 370 (A): CA 57.681 57.681 51.712 5.969 RESID 370 (A): CB 18.519 18.519 20.626 -2.107 RESID 370 (A): H 8.327 8.327 7.899 0.428 RESID 371 (D): N 117.937 117.937 121.862 -3.925 RESID 371 (D): HA 4.591 4.591 4.703 -0.112 RESID 371 (D): C 176.270 176.270 176.374 -0.104 RESID 371 (D): CA 54.559 54.559 53.688 0.871 RESID 371 (D): CB 40.794 40.794 42.035 -1.241 RESID 371 (D): H 8.312 8.312 8.357 -0.045 RESID 372 (D): N 120.265 120.265 124.846 -4.581 RESID 372 (D): HA 4.592 4.592 4.524 0.068 RESID 372 (D): C 174.015 174.015 176.666 -2.651 RESID 372 (D): CA 54.394 54.394 55.428 -1.034 RESID 372 (D): CB 45.143 45.143 41.303 3.840 RESID 372 (D): H 8.162 8.162 8.549 -0.387 RESID 373 (D): N 119.394 119.394 121.030 -1.636 RESID 373 (D): HA 4.558 4.558 4.592 -0.034 RESID 373 (D): C 176.197 176.197 175.571 0.626 RESID 373 (D): CA 54.544 54.544 54.361 0.182 RESID 373 (D): CB 40.791 40.791 41.505 -0.714 RESID 373 (D): H 8.024 8.024 8.144 -0.120 RESID 374 (N): N 118.531 118.531 120.543 -2.012 RESID 374 (N): HA 4.695 4.695 4.630 0.065 RESID 374 (N): C 175.428 175.428 174.938 0.490 RESID 374 (N): CA 53.259 53.259 53.770 -0.512 RESID 374 (N): CB 38.615 38.615 38.973 -0.358 RESID 374 (N): H 8.272 8.272 8.395 -0.123 RESID 375 (F): N 119.764 119.764 121.706 -1.942 RESID 375 (F): HA 4.591 4.591 4.638 -0.047 RESID 375 (F): C 175.310 175.310 174.406 0.904 RESID 375 (F): CA 58.059 58.059 57.658 0.401 RESID 375 (F): CB 38.998 38.998 41.008 -2.010 RESID 375 (F): H 8.505 8.505 8.141 0.364 RESID 376 (L): N 120.273 120.273 127.239 -6.966 RESID 376 (L): HA 4.074 4.074 4.330 -0.256 RESID 376 (L): CA 57.128 57.128 54.656 2.472 RESID 376 (L): H 8.066 8.066 7.981 0.085 RESID 378 (P): HA 3.754 3.754 4.688 -0.934 RESID 378 (P): CA 64.752 64.752 62.081 2.671 RESID 378 (P): CB 37.219 37.219 32.770 4.449 RESID 379 (I): N 122.003 122.003 121.635 0.368 RESID 379 (I): HA 3.945 3.945 3.691 0.254 RESID 379 (I): C 175.348 175.348 177.577 -2.229 RESID 379 (I): CA 55.286 55.286 64.089 -8.803 RESID 379 (I): CB 38.743 38.743 37.453 1.290 RESID 379 (I): H 8.478 8.478 8.322 0.156 RESID 380 (A): N 119.873 119.873 121.777 -1.904 RESID 380 (A): HA 3.909 3.909 4.042 -0.133 RESID 380 (A): CA 57.880 57.880 54.730 3.150 RESID 380 (A): CB 17.360 17.360 17.412 -0.052 RESID 380 (A): H 8.473 8.473 8.472 0.001 RESID 381 (V): HA 3.561 3.561 3.595 -0.034 RESID 381 (V): C 177.692 177.692 177.778 -0.086 RESID 381 (V): CA 66.521 66.521 66.113 0.408 RESID 381 (V): CB 28.496 28.496 31.594 -3.098 RESID 382 (G): N 106.163 106.163 106.982 -0.819 RESID 382 (G): C 174.260 174.260 175.279 -1.019 RESID 382 (G): CA 47.509 47.509 47.364 0.145 RESID 382 (G): H 8.501 8.501 8.654 -0.153 RESID 383 (A): N 122.404 122.404 124.138 -1.734 RESID 383 (A): HA 3.946 3.946 4.129 -0.183 RESID 383 (A): CA 54.931 54.931 54.724 0.207 RESID 383 (A): H 8.784 8.784 7.533 1.251 RESID 384 (A): N 119.037 119.037 121.866 -2.829 RESID 384 (A): HA 3.942 3.942 4.046 -0.104 RESID 384 (A): C 178.912 178.912 179.736 -0.824 RESID 384 (A): CA 55.077 55.077 54.940 0.137 RESID 384 (A): CB 18.082 18.082 18.251 -0.169 RESID 384 (A): H 8.171 8.171 7.723 0.448 RESID 385 (L): N 116.492 116.492 119.182 -2.690 RESID 385 (L): HA 3.993 3.993 3.947 0.046 RESID 385 (L): C 178.259 178.259 178.927 -0.668 RESID 385 (L): CA 57.691 57.691 57.700 -0.009 RESID 385 (L): CB 41.228 41.228 41.882 -0.654 RESID 385 (L): H 8.343 8.343 8.016 0.327 RESID 386 (A): N 119.969 119.969 121.210 -1.241 RESID 386 (A): HA 3.881 3.881 4.019 -0.138 RESID 386 (A): C 179.027 179.027 179.844 -0.817 RESID 386 (A): CA 55.122 55.122 55.262 -0.140 RESID 386 (A): CB 18.667 18.667 17.992 0.675 RESID 386 (A): H 8.461 8.461 8.143 0.318 RESID 387 (G): N 104.018 104.018 106.815 -2.797 RESID 387 (G): C 174.500 174.500 176.182 -1.682 RESID 387 (G): CA 47.165 47.165 47.072 0.093 RESID 387 (G): H 8.571 8.571 7.925 0.646 RESID 388 (V): N 120.295 120.295 123.134 -2.839 RESID 388 (V): HA 3.554 3.554 3.743 -0.189 RESID 388 (V): C 177.125 177.125 177.956 -0.831 RESID 388 (V): CA 66.945 66.945 65.692 1.253 RESID 388 (V): CB 30.743 30.743 31.558 -0.815 RESID 388 (V): H 8.325 8.325 7.502 0.823 RESID 389 (L): N 118.818 118.818 120.247 -1.429 RESID 389 (L): HA 3.942 3.942 4.001 -0.059 RESID 389 (L): C 178.424 178.424 179.135 -0.711 RESID 389 (L): CA 58.238 58.238 58.617 -0.379 RESID 389 (L): CB 40.931 40.931 41.531 -0.600 RESID 389 (L): H 8.247 8.247 7.808 0.439 RESID 390 (I): N 117.723 117.723 119.410 -1.687 RESID 390 (I): HA 3.627 3.627 3.697 -0.070 RESID 390 (I): C 177.288 177.288 178.230 -0.942 RESID 390 (I): CA 65.291 65.291 64.789 0.502 RESID 390 (I): CB 36.863 36.863 37.053 -0.190 RESID 390 (I): H 8.391 8.391 7.594 0.797 RESID 391 (L): N 119.305 119.305 120.293 -0.988 RESID 391 (L): HA 4.008 4.008 3.988 0.020 RESID 391 (L): C 178.661 178.661 179.301 -0.640 RESID 391 (L): CA 58.430 58.430 58.405 0.025 RESID 391 (L): CB 41.660 41.660 41.653 0.007 RESID 391 (L): H 8.125 8.125 7.639 0.486 RESID 392 (V): N 118.053 118.053 119.251 -1.198 RESID 392 (V): HA 3.591 3.591 3.687 -0.096 RESID 392 (V): C 177.570 177.570 178.013 -0.443 RESID 392 (V): CA 66.831 66.831 66.673 0.158 RESID 392 (V): CB 30.742 30.742 31.393 -0.651 RESID 392 (V): H 8.519 8.519 7.521 0.998 RESID 393 (L): N 119.542 119.542 120.036 -0.494 RESID 393 (L): HA 4.136 4.136 3.916 0.220 RESID 393 (L): C 179.296 179.296 179.019 0.277 RESID 393 (L): CA 58.238 58.238 58.234 0.004 RESID 393 (L): CB 41.669 41.669 41.803 -0.134 RESID 393 (L): H 8.410 8.410 7.753 0.657 RESID 394 (L): N 118.953 118.953 120.125 -1.172 RESID 394 (L): HA 4.174 4.174 4.178 -0.004 RESID 394 (L): C 178.823 178.823 178.342 0.481 RESID 394 (L): CA 58.238 58.238 58.324 -0.086 RESID 394 (L): CB 41.664 41.664 41.947 -0.283 RESID 394 (L): H 8.830 8.830 8.046 0.784 RESID 395 (A): N 121.328 121.328 121.414 -0.086 RESID 395 (A): HA 3.967 3.967 4.030 -0.063 RESID 395 (A): C 179.065 179.065 179.258 -0.193 RESID 395 (A): CA 55.471 55.471 55.003 0.468 RESID 395 (A): CB 18.078 18.078 17.913 0.164 RESID 395 (A): H 8.770 8.770 7.803 0.967 RESID 396 (Y): N 117.335 117.335 120.257 -2.922 RESID 396 (Y): HA 4.131 4.131 4.026 0.105 RESID 396 (Y): C 177.041 177.041 177.576 -0.535 RESID 396 (Y): CA 61.558 61.558 61.894 -0.336 RESID 396 (Y): CB 38.405 38.405 38.276 0.129 RESID 396 (Y): H 8.611 8.611 7.901 0.710 RESID 397 (F): N 116.158 116.158 118.209 -2.051 RESID 397 (F): HA 4.161 4.161 4.068 0.093 RESID 397 (F): C 177.487 177.487 178.128 -0.641 RESID 397 (F): CA 61.749 61.749 62.368 -0.619 RESID 397 (F): CB 39.421 39.421 38.714 0.707 RESID 397 (F): H 8.702 8.702 7.830 0.872 RESID 398 (I): N 116.566 116.566 117.927 -1.361 RESID 398 (I): HA 4.033 4.033 3.804 0.229 RESID 398 (I): C 177.491 177.491 177.799 -0.308 RESID 398 (I): CA 63.046 63.046 62.912 0.134 RESID 398 (I): CB 37.316 37.316 36.916 0.400 RESID 398 (I): H 8.688 8.688 7.750 0.938 RESID 399 (G): N 107.789 107.789 106.784 1.005 RESID 399 (G): CA 46.587 46.587 46.295 0.292 RESID 399 (G): H 8.232 8.232 8.162 0.070 RESID 400 (L): N 119.863 119.863 121.483 -1.620 RESID 400 (L): HA 4.268 4.268 4.050 0.218 RESID 400 (L): CA 55.997 55.997 56.262 -0.265 RESID 400 (L): CB 35.420 35.420 42.023 -6.603 RESID 400 (L): H 8.082 8.082 7.421 0.661 RESID 401 (K): N 118.041 118.041 119.036 -0.995 RESID 401 (K): HA 4.136 4.136 4.216 -0.080 RESID 401 (K): C 176.877 176.877 175.625 1.252 RESID 401 (K): CA 56.579 56.579 57.129 -0.550 RESID 401 (K): CB 32.049 32.049 32.831 -0.782 RESID 401 (K): H 7.931 7.931 7.337 0.594 RESID 402 (H): N 117.540 117.540 124.786 -7.246 RESID 402 (H): HA 4.523 4.523 4.734 -0.211 RESID 402 (H): C 175.186 175.186 173.422 1.764 RESID 402 (H): CA 56.756 56.756 55.492 1.264 RESID 402 (H): CB 30.187 30.187 32.662 -2.475 RESID 402 (H): H 8.067 8.067 8.508 -0.441 RESID 403 (H): N 120.071 120.071 123.022 -2.951 RESID 403 (H): CA 54.526 54.526 55.472 -0.946 RESID 403 (H): H 8.208 8.208 7.781 0.427 RESID 404 (H): HA 4.563 4.563 4.594 -0.031 RESID 404 (H): C 174.946 174.946 174.797 0.149 RESID 404 (H): CA 56.203 56.203 55.398 0.805 RESID 404 (H): CB 30.305 30.305 30.808 -0.503 RESID 405 (A): N 123.857 123.857 129.080 -5.223 RESID 405 (A): HA 4.321 4.321 4.380 -0.059 RESID 405 (A): C 177.729 177.729 177.913 -0.184 RESID 405 (A): CA 52.517 52.517 52.977 -0.460 RESID 405 (A): CB 18.939 18.939 19.049 -0.110 RESID 405 (A): H 8.242 8.242 8.725 -0.483 RESID 406 (G): N 107.153 107.153 108.127 -0.974 RESID 406 (G): C 176.317 176.317 174.616 1.701 RESID 406 (G): CA 45.125 45.125 45.596 -0.471 RESID 406 (G): H 8.373 8.373 8.446 -0.073 RESID 407 (Y): N 119.295 119.295 120.071 -0.776 RESID 407 (Y): HA 4.587 4.587 4.622 -0.035 RESID 407 (Y): C 175.714 175.714 174.564 1.150 RESID 407 (Y): CA 57.875 57.875 57.575 0.300 RESID 407 (Y): CB 38.831 38.831 39.910 -1.079 RESID 407 (Y): H 8.005 8.005 7.418 0.587 RESID 408 (E): N 121.193 121.193 122.325 -1.132 RESID 408 (E): HA 4.205 4.205 4.794 -0.589 RESID 408 (E): C 175.913 175.913 175.535 0.378 RESID 408 (E): CA 56.582 56.582 55.727 0.855 RESID 408 (E): CB 29.868 29.868 32.442 -2.574 RESID 408 (E): H 8.429 8.429 8.690 -0.261 RESID 409 (Q): N 119.975 119.975 120.478 -0.503 RESID 409 (Q): HA 4.266 4.266 4.643 -0.377 RESID 409 (Q): C 174.502 174.502 176.191 -1.689 RESID 409 (Q): CA 55.469 55.469 55.203 0.266 RESID 409 (Q): CB 29.418 29.418 29.634 -0.216 RESID 409 (Q): H 8.119 8.119 8.745 -0.626 N HA C CA CB H RESID 371 (D): -3.925 -0.112 -0.104 0.871 -1.241 -0.045 RESID 372 (D): -4.581 0.068 -2.651 -1.034 3.840 -0.387 RESID 373 (D): -1.636 -0.034 0.626 0.182 -0.714 -0.120 RESID 374 (N): -2.012 0.065 0.490 -0.512 -0.358 -0.123 RESID 375 (F): -1.942 -0.047 0.904 0.401 -2.010 0.364 RESID 376 (L): -6.966 -0.256 ----- 2.472 ----- 0.085 RESID 378 (P): ----- -0.934 ----- 2.671 4.449 ----- RESID 379 (I): 0.368 0.254 -2.229 -8.803 1.290 0.156 RESID 380 (A): -1.904 -0.133 ----- 3.150 -0.052 0.001 RESID 381 (V): ----- -0.034 -0.086 0.408 -3.098 ----- RESID 382 (G): -0.819 ----- -1.019 0.145 ----- -0.153 RESID 383 (A): -1.734 -0.183 ----- 0.207 ----- 1.251 RESID 384 (A): -2.829 -0.104 -0.824 0.137 -0.169 0.448 RESID 385 (L): -2.690 0.046 -0.668 -0.009 -0.654 0.327 RESID 386 (A): -1.241 -0.138 -0.817 -0.140 0.675 0.318 RESID 387 (G): -2.797 ----- -1.682 0.093 ----- 0.646 RESID 388 (V): -2.839 -0.189 -0.831 1.253 -0.815 0.823 RESID 389 (L): -1.429 -0.059 -0.711 -0.379 -0.600 0.439 RESID 390 (I): -1.687 -0.070 -0.942 0.502 -0.190 0.797 RESID 391 (L): -0.988 0.020 -0.640 0.025 0.007 0.486 RESID 392 (V): -1.198 -0.096 -0.443 0.158 -0.651 0.998 RESID 393 (L): -0.494 0.220 0.277 0.004 -0.134 0.657 RESID 394 (L): -1.172 -0.004 0.481 -0.086 -0.283 0.784 RESID 395 (A): -0.086 -0.063 -0.193 0.468 0.164 0.967 RESID 396 (Y): -2.922 0.105 -0.535 -0.336 0.129 0.710 RESID 397 (F): -2.051 0.093 -0.641 -0.619 0.707 0.872 RESID 398 (I): -1.361 0.229 -0.308 0.134 0.400 0.938 RESID 399 (G): 1.005 ----- ----- 0.292 ----- 0.070 RESID 400 (L): -1.620 0.218 ----- -0.265 -6.603 0.661 RESID 401 (K): -0.995 -0.080 1.252 -0.550 -0.782 0.594 RESID 402 (H): -7.246 -0.211 1.764 1.264 -2.475 -0.441 RESID 403 (H): -2.951 ----- ----- -0.946 ----- 0.427 RESID 404 (H): ----- -0.031 0.149 0.805 -0.503 ----- RESID 405 (A): -5.223 -0.059 -0.184 -0.460 -0.110 -0.483 RESID 406 (G): -0.974 ----- 1.701 -0.471 ----- -0.073 RESID 407 (Y): -0.776 -0.035 1.150 0.300 -1.079 0.587 RESID 408 (E): -1.132 -0.589 0.378 0.855 -2.574 -0.261 RESID 409 (Q): -0.503 -0.377 -1.689 0.266 -0.216 -0.626 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 36 Average Difference: 2.169 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 39 Average Difference: 0.055 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 32 Average Difference: 0.177 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.938 ppm Count: 39 Average Difference: -0.216 +/- 1.951 ppm DATA CS_STAT_INFO CB RMS: 1.921 ppm Count: 32 Average Difference: 0.492 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 36 Average Difference: -0.337 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 125.387 -6.716 RESID 370 (A): HA 4.381 4.381 4.528 -0.147 RESID 370 (A): C 177.611 177.611 178.130 -0.519 RESID 370 (A): CA 57.681 57.681 51.968 5.713 RESID 370 (A): CB 18.519 18.519 19.737 -1.218 RESID 370 (A): H 8.327 8.327 7.766 0.561 RESID 371 (D): N 117.937 117.937 120.469 -2.532 RESID 371 (D): HA 4.591 4.591 4.455 0.136 RESID 371 (D): C 176.270 176.270 176.197 0.073 RESID 371 (D): CA 54.559 54.559 55.637 -1.078 RESID 371 (D): CB 40.794 40.794 41.138 -0.344 RESID 371 (D): H 8.312 8.312 8.455 -0.143 RESID 372 (D): N 120.265 120.265 120.760 -0.495 RESID 372 (D): HA 4.592 4.592 4.592 -0.000 RESID 372 (D): C 174.015 174.015 175.477 -1.462 RESID 372 (D): CA 54.394 54.394 53.602 0.792 RESID 372 (D): CB 45.143 45.143 41.019 4.124 RESID 372 (D): H 8.162 8.162 7.932 0.230 RESID 373 (D): N 119.394 119.394 124.311 -4.917 RESID 373 (D): HA 4.558 4.558 4.624 -0.066 RESID 373 (D): C 176.197 176.197 175.959 0.238 RESID 373 (D): CA 54.544 54.544 55.057 -0.513 RESID 373 (D): CB 40.791 40.791 41.734 -0.943 RESID 373 (D): H 8.024 8.024 8.429 -0.405 RESID 374 (N): N 118.531 118.531 119.607 -1.076 RESID 374 (N): HA 4.695 4.695 4.575 0.120 RESID 374 (N): C 175.428 175.428 174.241 1.187 RESID 374 (N): CA 53.259 53.259 52.448 0.811 RESID 374 (N): CB 38.615 38.615 39.680 -1.065 RESID 374 (N): H 8.272 8.272 8.104 0.168 RESID 375 (F): N 119.764 119.764 117.841 1.923 RESID 375 (F): HA 4.591 4.591 4.198 0.393 RESID 375 (F): C 175.310 175.310 175.469 -0.159 RESID 375 (F): CA 58.059 58.059 58.106 -0.047 RESID 375 (F): CB 38.998 38.998 37.640 1.358 RESID 375 (F): H 8.505 8.505 8.135 0.370 RESID 376 (L): N 120.273 120.273 123.650 -3.377 RESID 376 (L): HA 4.074 4.074 4.162 -0.088 RESID 376 (L): CA 57.128 57.128 55.554 1.574 RESID 376 (L): H 8.066 8.066 8.050 0.016 RESID 378 (P): HA 3.754 3.754 4.492 -0.738 RESID 378 (P): CA 64.752 64.752 62.551 2.201 RESID 378 (P): CB 37.219 37.219 32.623 4.596 RESID 379 (I): N 122.003 122.003 124.155 -2.152 RESID 379 (I): HA 3.945 3.945 3.667 0.278 RESID 379 (I): C 175.348 175.348 177.951 -2.603 RESID 379 (I): CA 55.286 55.286 64.738 -9.452 RESID 379 (I): CB 38.743 38.743 37.863 0.880 RESID 379 (I): H 8.478 8.478 8.534 -0.056 RESID 380 (A): N 119.873 119.873 121.848 -1.975 RESID 380 (A): HA 3.909 3.909 4.057 -0.148 RESID 380 (A): CA 57.880 57.880 54.804 3.076 RESID 380 (A): CB 17.360 17.360 17.486 -0.126 RESID 380 (A): H 8.473 8.473 8.497 -0.024 RESID 381 (V): HA 3.561 3.561 3.685 -0.124 RESID 381 (V): C 177.692 177.692 178.082 -0.390 RESID 381 (V): CA 66.521 66.521 66.172 0.349 RESID 381 (V): CB 28.496 28.496 31.112 -2.616 RESID 382 (G): N 106.163 106.163 107.513 -1.350 RESID 382 (G): C 174.260 174.260 175.404 -1.144 RESID 382 (G): CA 47.509 47.509 47.311 0.198 RESID 382 (G): H 8.501 8.501 8.686 -0.185 RESID 383 (A): N 122.404 122.404 124.218 -1.814 RESID 383 (A): HA 3.946 3.946 4.109 -0.163 RESID 383 (A): CA 54.931 54.931 54.782 0.149 RESID 383 (A): H 8.784 8.784 7.544 1.240 RESID 384 (A): N 119.037 119.037 121.789 -2.752 RESID 384 (A): HA 3.942 3.942 4.040 -0.098 RESID 384 (A): C 178.912 178.912 179.734 -0.822 RESID 384 (A): CA 55.077 55.077 54.940 0.137 RESID 384 (A): CB 18.082 18.082 18.241 -0.159 RESID 384 (A): H 8.171 8.171 7.854 0.317 RESID 385 (L): N 116.492 116.492 119.194 -2.702 RESID 385 (L): HA 3.993 3.993 3.944 0.049 RESID 385 (L): C 178.259 178.259 178.963 -0.704 RESID 385 (L): CA 57.691 57.691 57.663 0.028 RESID 385 (L): CB 41.228 41.228 41.880 -0.652 RESID 385 (L): H 8.343 8.343 7.974 0.369 RESID 386 (A): N 119.969 119.969 121.333 -1.364 RESID 386 (A): HA 3.881 3.881 4.024 -0.143 RESID 386 (A): C 179.027 179.027 179.820 -0.793 RESID 386 (A): CA 55.122 55.122 55.275 -0.153 RESID 386 (A): CB 18.667 18.667 17.980 0.687 RESID 386 (A): H 8.461 8.461 8.358 0.103 RESID 387 (G): N 104.018 104.018 106.910 -2.892 RESID 387 (G): C 174.500 174.500 176.291 -1.791 RESID 387 (G): CA 47.165 47.165 47.085 0.080 RESID 387 (G): H 8.571 8.571 8.103 0.468 RESID 388 (V): N 120.295 120.295 123.007 -2.712 RESID 388 (V): HA 3.554 3.554 3.719 -0.165 RESID 388 (V): C 177.125 177.125 177.674 -0.549 RESID 388 (V): CA 66.945 66.945 66.032 0.913 RESID 388 (V): CB 30.743 30.743 31.348 -0.605 RESID 388 (V): H 8.325 8.325 7.508 0.817 RESID 389 (L): N 118.818 118.818 121.013 -2.195 RESID 389 (L): HA 3.942 3.942 3.978 -0.036 RESID 389 (L): C 178.424 178.424 179.154 -0.730 RESID 389 (L): CA 58.238 58.238 58.031 0.207 RESID 389 (L): CB 40.931 40.931 41.894 -0.963 RESID 389 (L): H 8.247 8.247 7.831 0.416 RESID 390 (I): N 117.723 117.723 119.373 -1.650 RESID 390 (I): HA 3.627 3.627 3.693 -0.066 RESID 390 (I): C 177.288 177.288 178.221 -0.933 RESID 390 (I): CA 65.291 65.291 64.837 0.454 RESID 390 (I): CB 36.863 36.863 37.138 -0.275 RESID 390 (I): H 8.391 8.391 7.546 0.845 RESID 391 (L): N 119.305 119.305 120.170 -0.865 RESID 391 (L): HA 4.008 4.008 3.966 0.042 RESID 391 (L): C 178.661 178.661 179.331 -0.670 RESID 391 (L): CA 58.430 58.430 58.350 0.080 RESID 391 (L): CB 41.660 41.660 41.669 -0.008 RESID 391 (L): H 8.125 8.125 7.543 0.582 RESID 392 (V): N 118.053 118.053 118.965 -0.912 RESID 392 (V): HA 3.591 3.591 3.674 -0.083 RESID 392 (V): C 177.570 177.570 178.287 -0.717 RESID 392 (V): CA 66.831 66.831 66.526 0.305 RESID 392 (V): CB 30.742 30.742 31.145 -0.403 RESID 392 (V): H 8.519 8.519 7.607 0.912 RESID 393 (L): N 119.542 119.542 120.249 -0.707 RESID 393 (L): HA 4.136 4.136 4.051 0.085 RESID 393 (L): C 179.296 179.296 179.340 -0.044 RESID 393 (L): CA 58.238 58.238 58.218 0.020 RESID 393 (L): CB 41.669 41.669 41.799 -0.130 RESID 393 (L): H 8.410 8.410 7.646 0.764 RESID 394 (L): N 118.953 118.953 120.096 -1.143 RESID 394 (L): HA 4.174 4.174 3.953 0.221 RESID 394 (L): C 178.823 178.823 178.264 0.559 RESID 394 (L): CA 58.238 58.238 58.199 0.039 RESID 394 (L): CB 41.664 41.664 41.744 -0.080 RESID 394 (L): H 8.830 8.830 7.864 0.966 RESID 395 (A): N 121.328 121.328 121.952 -0.624 RESID 395 (A): HA 3.967 3.967 3.964 0.003 RESID 395 (A): C 179.065 179.065 179.435 -0.370 RESID 395 (A): CA 55.471 55.471 55.177 0.294 RESID 395 (A): CB 18.078 18.078 17.881 0.196 RESID 395 (A): H 8.770 8.770 7.683 1.087 RESID 396 (Y): N 117.335 117.335 119.788 -2.453 RESID 396 (Y): HA 4.131 4.131 4.166 -0.035 RESID 396 (Y): C 177.041 177.041 177.368 -0.327 RESID 396 (Y): CA 61.558 61.558 60.938 0.620 RESID 396 (Y): CB 38.405 38.405 38.609 -0.204 RESID 396 (Y): H 8.611 8.611 7.879 0.732 RESID 397 (F): N 116.158 116.158 120.687 -4.529 RESID 397 (F): HA 4.161 4.161 3.950 0.211 RESID 397 (F): C 177.487 177.487 177.337 0.150 RESID 397 (F): CA 61.749 61.749 62.256 -0.507 RESID 397 (F): CB 39.421 39.421 39.091 0.330 RESID 397 (F): H 8.702 8.702 8.291 0.411 RESID 398 (I): N 116.566 116.566 117.527 -0.961 RESID 398 (I): HA 4.033 4.033 3.665 0.368 RESID 398 (I): C 177.491 177.491 177.196 0.295 RESID 398 (I): CA 63.046 63.046 64.864 -1.818 RESID 398 (I): CB 37.316 37.316 37.844 -0.528 RESID 398 (I): H 8.688 8.688 8.067 0.621 RESID 399 (G): N 107.789 107.789 106.527 1.262 RESID 399 (G): CA 46.587 46.587 46.284 0.303 RESID 399 (G): H 8.232 8.232 7.449 0.783 RESID 400 (L): N 119.863 119.863 120.804 -0.941 RESID 400 (L): HA 4.268 4.268 3.869 0.399 RESID 400 (L): CA 55.997 55.997 56.822 -0.825 RESID 400 (L): CB 35.420 35.420 41.989 -6.569 RESID 400 (L): H 8.082 8.082 7.436 0.646 RESID 401 (K): N 118.041 118.041 117.570 0.471 RESID 401 (K): HA 4.136 4.136 4.275 -0.139 RESID 401 (K): C 176.877 176.877 175.218 1.659 RESID 401 (K): CA 56.579 56.579 55.878 0.701 RESID 401 (K): CB 32.049 32.049 33.179 -1.130 RESID 401 (K): H 7.931 7.931 7.046 0.885 RESID 402 (H): N 117.540 117.540 119.097 -1.557 RESID 402 (H): HA 4.523 4.523 4.766 -0.243 RESID 402 (H): C 175.186 175.186 174.712 0.474 RESID 402 (H): CA 56.756 56.756 54.921 1.835 RESID 402 (H): CB 30.187 30.187 32.102 -1.915 RESID 402 (H): H 8.067 8.067 8.292 -0.225 RESID 403 (H): N 120.071 120.071 121.333 -1.262 RESID 403 (H): CA 54.526 54.526 55.667 -1.141 RESID 403 (H): H 8.208 8.208 8.622 -0.414 RESID 404 (H): HA 4.563 4.563 4.526 0.037 RESID 404 (H): C 174.946 174.946 175.999 -1.053 RESID 404 (H): CA 56.203 56.203 56.046 0.157 RESID 404 (H): CB 30.305 30.305 31.057 -0.752 RESID 405 (A): N 123.857 123.857 128.179 -4.322 RESID 405 (A): HA 4.321 4.321 4.367 -0.046 RESID 405 (A): C 177.729 177.729 178.227 -0.498 RESID 405 (A): CA 52.517 52.517 53.344 -0.827 RESID 405 (A): CB 18.939 18.939 19.028 -0.089 RESID 405 (A): H 8.242 8.242 8.656 -0.414 RESID 406 (G): N 107.153 107.153 107.419 -0.266 RESID 406 (G): C 176.317 176.317 174.413 1.904 RESID 406 (G): CA 45.125 45.125 45.427 -0.302 RESID 406 (G): H 8.373 8.373 8.626 -0.253 RESID 407 (Y): N 119.295 119.295 119.939 -0.644 RESID 407 (Y): HA 4.587 4.587 4.714 -0.127 RESID 407 (Y): C 175.714 175.714 174.757 0.957 RESID 407 (Y): CA 57.875 57.875 57.429 0.446 RESID 407 (Y): CB 38.831 38.831 40.331 -1.500 RESID 407 (Y): H 8.005 8.005 7.578 0.427 RESID 408 (E): N 121.193 121.193 122.221 -1.028 RESID 408 (E): HA 4.205 4.205 4.748 -0.543 RESID 408 (E): C 175.913 175.913 175.868 0.045 RESID 408 (E): CA 56.582 56.582 55.390 1.192 RESID 408 (E): CB 29.868 29.868 32.529 -2.661 RESID 408 (E): H 8.429 8.429 8.643 -0.214 RESID 409 (Q): N 119.975 119.975 121.727 -1.752 RESID 409 (Q): HA 4.266 4.266 4.151 0.115 RESID 409 (Q): C 174.502 174.502 176.127 -1.625 RESID 409 (Q): CA 55.469 55.469 56.399 -0.930 RESID 409 (Q): CB 29.418 29.418 28.805 0.613 RESID 409 (Q): H 8.119 8.119 8.718 -0.599 N HA C CA CB H RESID 371 (D): -2.532 0.136 0.073 -1.078 -0.344 -0.143 RESID 372 (D): -0.495 -0.000 -1.462 0.792 4.124 0.230 RESID 373 (D): -4.917 -0.066 0.238 -0.513 -0.943 -0.405 RESID 374 (N): -1.076 0.120 1.187 0.811 -1.065 0.168 RESID 375 (F): 1.923 0.393 -0.159 -0.047 1.358 0.370 RESID 376 (L): -3.377 -0.088 ----- 1.574 ----- 0.016 RESID 378 (P): ----- -0.738 ----- 2.201 4.596 ----- RESID 379 (I): -2.152 0.278 -2.603 -9.452 0.880 -0.056 RESID 380 (A): -1.975 -0.148 ----- 3.076 -0.126 -0.024 RESID 381 (V): ----- -0.124 -0.390 0.349 -2.616 ----- RESID 382 (G): -1.350 ----- -1.144 0.198 ----- -0.185 RESID 383 (A): -1.814 -0.163 ----- 0.149 ----- 1.240 RESID 384 (A): -2.752 -0.098 -0.822 0.137 -0.159 0.317 RESID 385 (L): -2.702 0.049 -0.704 0.028 -0.652 0.369 RESID 386 (A): -1.364 -0.143 -0.793 -0.153 0.687 0.103 RESID 387 (G): -2.892 ----- -1.791 0.080 ----- 0.468 RESID 388 (V): -2.712 -0.165 -0.549 0.913 -0.605 0.817 RESID 389 (L): -2.195 -0.036 -0.730 0.207 -0.963 0.416 RESID 390 (I): -1.650 -0.066 -0.933 0.454 -0.275 0.845 RESID 391 (L): -0.865 0.042 -0.670 0.080 -0.008 0.582 RESID 392 (V): -0.912 -0.083 -0.717 0.305 -0.403 0.912 RESID 393 (L): -0.707 0.085 -0.044 0.020 -0.130 0.764 RESID 394 (L): -1.143 0.221 0.559 0.039 -0.080 0.966 RESID 395 (A): -0.624 0.003 -0.370 0.294 0.196 1.087 RESID 396 (Y): -2.453 -0.035 -0.327 0.620 -0.204 0.732 RESID 397 (F): -4.529 0.211 0.150 -0.507 0.330 0.411 RESID 398 (I): -0.961 0.368 0.295 -1.818 -0.528 0.621 RESID 399 (G): 1.262 ----- ----- 0.303 ----- 0.783 RESID 400 (L): -0.941 0.399 ----- -0.825 -6.569 0.646 RESID 401 (K): 0.471 -0.139 1.659 0.701 -1.130 0.885 RESID 402 (H): -1.557 -0.243 0.474 1.835 -1.915 -0.225 RESID 403 (H): -1.262 ----- ----- -1.141 ----- -0.414 RESID 404 (H): ----- 0.037 -1.053 0.157 -0.752 ----- RESID 405 (A): -4.322 -0.046 -0.498 -0.827 -0.089 -0.414 RESID 406 (G): -0.266 ----- 1.904 -0.302 ----- -0.253 RESID 407 (Y): -0.644 -0.127 0.957 0.446 -1.500 0.427 RESID 408 (E): -1.028 -0.543 0.045 1.192 -2.661 -0.214 RESID 409 (Q): -1.752 0.115 -1.625 -0.930 0.613 -0.599 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 36 Average Difference: 1.749 +/- 1.664 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 39 Average Difference: -0.000 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 32 Average Difference: 0.324 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 2.001 ppm Count: 39 Average Difference: -0.130 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 1.875 ppm Count: 32 Average Difference: 0.380 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 36 Average Difference: -0.328 +/- 0.486 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 126.576 -7.905 RESID 370 (A): HA 4.381 4.381 4.401 -0.020 RESID 370 (A): C 177.611 177.611 176.390 1.221 RESID 370 (A): CA 57.681 57.681 52.411 5.270 RESID 370 (A): CB 18.519 18.519 19.450 -0.931 RESID 370 (A): H 8.327 8.327 7.808 0.519 RESID 371 (D): N 117.937 117.937 119.497 -1.560 RESID 371 (D): HA 4.591 4.591 4.568 0.023 RESID 371 (D): C 176.270 176.270 175.163 1.107 RESID 371 (D): CA 54.559 54.559 53.518 1.041 RESID 371 (D): CB 40.794 40.794 43.325 -2.531 RESID 371 (D): H 8.312 8.312 8.112 0.200 RESID 372 (D): N 120.265 120.265 121.138 -0.873 RESID 372 (D): HA 4.592 4.592 4.211 0.381 RESID 372 (D): C 174.015 174.015 175.787 -1.772 RESID 372 (D): CA 54.394 54.394 55.385 -0.991 RESID 372 (D): CB 45.143 45.143 40.079 5.064 RESID 372 (D): H 8.162 8.162 8.605 -0.443 RESID 373 (D): N 119.394 119.394 117.833 1.561 RESID 373 (D): HA 4.558 4.558 4.304 0.254 RESID 373 (D): C 176.197 176.197 175.632 0.565 RESID 373 (D): CA 54.544 54.544 56.329 -1.785 RESID 373 (D): CB 40.791 40.791 41.446 -0.655 RESID 373 (D): H 8.024 8.024 8.608 -0.584 RESID 374 (N): N 118.531 118.531 111.985 6.546 RESID 374 (N): HA 4.695 4.695 4.572 0.123 RESID 374 (N): C 175.428 175.428 174.418 1.010 RESID 374 (N): CA 53.259 53.259 51.797 1.462 RESID 374 (N): CB 38.615 38.615 38.915 -0.300 RESID 374 (N): H 8.272 8.272 7.395 0.877 RESID 375 (F): N 119.764 119.764 117.648 2.116 RESID 375 (F): HA 4.591 4.591 4.305 0.286 RESID 375 (F): C 175.310 175.310 176.042 -0.732 RESID 375 (F): CA 58.059 58.059 60.113 -2.054 RESID 375 (F): CB 38.998 38.998 39.232 -0.234 RESID 375 (F): H 8.505 8.505 8.440 0.065 RESID 376 (L): N 120.273 120.273 119.297 0.976 RESID 376 (L): HA 4.074 4.074 4.432 -0.358 RESID 376 (L): CA 57.128 57.128 54.539 2.589 RESID 376 (L): H 8.066 8.066 7.614 0.452 RESID 378 (P): HA 3.754 3.754 4.645 -0.891 RESID 378 (P): CA 64.752 64.752 61.864 2.889 RESID 378 (P): CB 37.219 37.219 32.792 4.427 RESID 379 (I): N 122.003 122.003 123.201 -1.198 RESID 379 (I): HA 3.945 3.945 3.725 0.220 RESID 379 (I): C 175.348 175.348 177.675 -2.327 RESID 379 (I): CA 55.286 55.286 65.106 -9.820 RESID 379 (I): CB 38.743 38.743 37.626 1.117 RESID 379 (I): H 8.478 8.478 8.776 -0.298 RESID 380 (A): N 119.873 119.873 121.614 -1.741 RESID 380 (A): HA 3.909 3.909 3.937 -0.028 RESID 380 (A): CA 57.880 57.880 54.753 3.127 RESID 380 (A): CB 17.360 17.360 17.598 -0.238 RESID 380 (A): H 8.473 8.473 8.393 0.080 RESID 381 (V): HA 3.561 3.561 3.667 -0.106 RESID 381 (V): C 177.692 177.692 177.580 0.112 RESID 381 (V): CA 66.521 66.521 66.075 0.446 RESID 381 (V): CB 28.496 28.496 31.718 -3.222 RESID 382 (G): N 106.163 106.163 106.523 -0.360 RESID 382 (G): C 174.260 174.260 175.184 -0.924 RESID 382 (G): CA 47.509 47.509 47.290 0.219 RESID 382 (G): H 8.501 8.501 8.520 -0.019 RESID 383 (A): N 122.404 122.404 124.281 -1.877 RESID 383 (A): HA 3.946 3.946 4.106 -0.160 RESID 383 (A): CA 54.931 54.931 54.760 0.171 RESID 383 (A): H 8.784 8.784 7.425 1.359 RESID 384 (A): N 119.037 119.037 121.472 -2.435 RESID 384 (A): HA 3.942 3.942 4.075 -0.133 RESID 384 (A): C 178.912 178.912 179.450 -0.538 RESID 384 (A): CA 55.077 55.077 54.791 0.286 RESID 384 (A): CB 18.082 18.082 18.213 -0.131 RESID 384 (A): H 8.171 8.171 8.178 -0.007 RESID 385 (L): N 116.492 116.492 119.869 -3.377 RESID 385 (L): HA 3.993 3.993 3.935 0.058 RESID 385 (L): C 178.259 178.259 178.564 -0.305 RESID 385 (L): CA 57.691 57.691 57.533 0.158 RESID 385 (L): CB 41.228 41.228 41.882 -0.654 RESID 385 (L): H 8.343 8.343 8.016 0.327 RESID 386 (A): N 119.969 119.969 120.430 -0.461 RESID 386 (A): HA 3.881 3.881 4.009 -0.128 RESID 386 (A): C 179.027 179.027 179.740 -0.713 RESID 386 (A): CA 55.122 55.122 55.128 -0.006 RESID 386 (A): CB 18.667 18.667 18.014 0.653 RESID 386 (A): H 8.461 8.461 7.983 0.478 RESID 387 (G): N 104.018 104.018 106.979 -2.961 RESID 387 (G): C 174.500 174.500 176.200 -1.700 RESID 387 (G): CA 47.165 47.165 46.916 0.249 RESID 387 (G): H 8.571 8.571 7.685 0.886 RESID 388 (V): N 120.295 120.295 123.152 -2.857 RESID 388 (V): HA 3.554 3.554 3.610 -0.056 RESID 388 (V): C 177.125 177.125 177.398 -0.273 RESID 388 (V): CA 66.945 66.945 66.046 0.899 RESID 388 (V): CB 30.743 30.743 31.754 -1.011 RESID 388 (V): H 8.325 8.325 7.586 0.739 RESID 389 (L): N 118.818 118.818 120.921 -2.103 RESID 389 (L): HA 3.942 3.942 3.944 -0.002 RESID 389 (L): C 178.424 178.424 178.931 -0.507 RESID 389 (L): CA 58.238 58.238 57.974 0.264 RESID 389 (L): CB 40.931 40.931 41.924 -0.993 RESID 389 (L): H 8.247 8.247 7.645 0.602 RESID 390 (I): N 117.723 117.723 119.264 -1.541 RESID 390 (I): HA 3.627 3.627 3.747 -0.120 RESID 390 (I): C 177.288 177.288 178.330 -1.042 RESID 390 (I): CA 65.291 65.291 64.215 1.076 RESID 390 (I): CB 36.863 36.863 36.906 -0.043 RESID 390 (I): H 8.391 8.391 7.525 0.866 RESID 391 (L): N 119.305 119.305 120.280 -0.975 RESID 391 (L): HA 4.008 4.008 3.978 0.030 RESID 391 (L): C 178.661 178.661 179.213 -0.552 RESID 391 (L): CA 58.430 58.430 58.507 -0.077 RESID 391 (L): CB 41.660 41.660 41.765 -0.105 RESID 391 (L): H 8.125 8.125 7.557 0.568 RESID 392 (V): N 118.053 118.053 119.277 -1.224 RESID 392 (V): HA 3.591 3.591 3.572 0.019 RESID 392 (V): C 177.570 177.570 177.985 -0.415 RESID 392 (V): CA 66.831 66.831 66.784 0.047 RESID 392 (V): CB 30.742 30.742 31.601 -0.859 RESID 392 (V): H 8.519 8.519 7.941 0.578 RESID 393 (L): N 119.542 119.542 120.114 -0.572 RESID 393 (L): HA 4.136 4.136 3.884 0.252 RESID 393 (L): C 179.296 179.296 179.028 0.268 RESID 393 (L): CA 58.238 58.238 58.116 0.122 RESID 393 (L): CB 41.669 41.669 41.790 -0.121 RESID 393 (L): H 8.410 8.410 7.638 0.772 RESID 394 (L): N 118.953 118.953 120.105 -1.152 RESID 394 (L): HA 4.174 4.174 4.173 0.001 RESID 394 (L): C 178.823 178.823 178.396 0.427 RESID 394 (L): CA 58.238 58.238 58.360 -0.122 RESID 394 (L): CB 41.664 41.664 41.933 -0.269 RESID 394 (L): H 8.830 8.830 7.822 1.008 RESID 395 (A): N 121.328 121.328 121.444 -0.116 RESID 395 (A): HA 3.967 3.967 4.052 -0.085 RESID 395 (A): C 179.065 179.065 179.265 -0.200 RESID 395 (A): CA 55.471 55.471 54.971 0.500 RESID 395 (A): CB 18.078 18.078 17.976 0.102 RESID 395 (A): H 8.770 8.770 7.751 1.019 RESID 396 (Y): N 117.335 117.335 120.352 -3.017 RESID 396 (Y): HA 4.131 4.131 3.997 0.134 RESID 396 (Y): C 177.041 177.041 177.545 -0.504 RESID 396 (Y): CA 61.558 61.558 62.025 -0.467 RESID 396 (Y): CB 38.405 38.405 38.312 0.093 RESID 396 (Y): H 8.611 8.611 8.207 0.404 RESID 397 (F): N 116.158 116.158 117.985 -1.827 RESID 397 (F): HA 4.161 4.161 4.063 0.098 RESID 397 (F): C 177.487 177.487 177.956 -0.469 RESID 397 (F): CA 61.749 61.749 62.568 -0.819 RESID 397 (F): CB 39.421 39.421 38.625 0.796 RESID 397 (F): H 8.702 8.702 7.943 0.759 RESID 398 (I): N 116.566 116.566 118.513 -1.947 RESID 398 (I): HA 4.033 4.033 3.719 0.314 RESID 398 (I): C 177.491 177.491 177.928 -0.437 RESID 398 (I): CA 63.046 63.046 64.783 -1.737 RESID 398 (I): CB 37.316 37.316 37.864 -0.548 RESID 398 (I): H 8.688 8.688 7.736 0.952 RESID 399 (G): N 107.789 107.789 106.814 0.975 RESID 399 (G): CA 46.587 46.587 46.397 0.190 RESID 399 (G): H 8.232 8.232 8.113 0.119 RESID 400 (L): N 119.863 119.863 120.626 -0.763 RESID 400 (L): HA 4.268 4.268 3.913 0.355 RESID 400 (L): CA 55.997 55.997 56.252 -0.255 RESID 400 (L): CB 35.420 35.420 41.948 -6.528 RESID 400 (L): H 8.082 8.082 7.399 0.683 RESID 401 (K): N 118.041 118.041 117.720 0.321 RESID 401 (K): HA 4.136 4.136 4.126 0.010 RESID 401 (K): C 176.877 176.877 176.660 0.217 RESID 401 (K): CA 56.579 56.579 56.683 -0.104 RESID 401 (K): CB 32.049 32.049 32.941 -0.892 RESID 401 (K): H 7.931 7.931 7.396 0.534 RESID 402 (H): N 117.540 117.540 119.549 -2.009 RESID 402 (H): HA 4.523 4.523 4.223 0.300 RESID 402 (H): C 175.186 175.186 175.685 -0.499 RESID 402 (H): CA 56.756 56.756 58.141 -1.385 RESID 402 (H): CB 30.187 30.187 30.001 0.186 RESID 402 (H): H 8.067 8.067 8.505 -0.438 RESID 403 (H): N 120.071 120.071 118.243 1.828 RESID 403 (H): CA 54.526 54.526 55.318 -0.792 RESID 403 (H): H 8.208 8.208 7.694 0.514 RESID 404 (H): HA 4.563 4.563 4.902 -0.339 RESID 404 (H): C 174.946 174.946 175.613 -0.667 RESID 404 (H): CA 56.203 56.203 55.480 0.723 RESID 404 (H): CB 30.305 30.305 31.949 -1.644 RESID 405 (A): N 123.857 123.857 127.942 -4.085 RESID 405 (A): HA 4.321 4.321 4.333 -0.012 RESID 405 (A): C 177.729 177.729 178.140 -0.411 RESID 405 (A): CA 52.517 52.517 53.436 -0.919 RESID 405 (A): CB 18.939 18.939 19.194 -0.255 RESID 405 (A): H 8.242 8.242 8.793 -0.551 RESID 406 (G): N 107.153 107.153 107.504 -0.351 RESID 406 (G): C 176.317 176.317 174.307 2.010 RESID 406 (G): CA 45.125 45.125 45.362 -0.237 RESID 406 (G): H 8.373 8.373 8.652 -0.279 RESID 407 (Y): N 119.295 119.295 119.684 -0.389 RESID 407 (Y): HA 4.587 4.587 4.662 -0.075 RESID 407 (Y): C 175.714 175.714 174.787 0.927 RESID 407 (Y): CA 57.875 57.875 57.067 0.808 RESID 407 (Y): CB 38.831 38.831 40.567 -1.736 RESID 407 (Y): H 8.005 8.005 7.549 0.456 RESID 408 (E): N 121.193 121.193 122.917 -1.724 RESID 408 (E): HA 4.205 4.205 4.610 -0.405 RESID 408 (E): C 175.913 175.913 176.564 -0.651 RESID 408 (E): CA 56.582 56.582 55.534 1.048 RESID 408 (E): CB 29.868 29.868 30.052 -0.184 RESID 408 (E): H 8.429 8.429 8.638 -0.209 RESID 409 (Q): N 119.975 119.975 123.600 -3.625 RESID 409 (Q): HA 4.266 4.266 4.210 0.056 RESID 409 (Q): C 174.502 174.502 176.269 -1.767 RESID 409 (Q): CA 55.469 55.469 56.220 -0.751 RESID 409 (Q): CB 29.418 29.418 29.088 0.330 RESID 409 (Q): H 8.119 8.119 8.645 -0.526 N HA C CA CB H RESID 371 (D): -1.560 0.023 1.107 1.041 -2.531 0.200 RESID 372 (D): -0.873 0.381 -1.772 -0.991 5.064 -0.443 RESID 373 (D): 1.561 0.254 0.565 -1.785 -0.655 -0.584 RESID 374 (N): 6.546 0.123 1.010 1.462 -0.300 0.877 RESID 375 (F): 2.116 0.286 -0.732 -2.054 -0.234 0.065 RESID 376 (L): 0.976 -0.358 ----- 2.589 ----- 0.452 RESID 378 (P): ----- -0.891 ----- 2.889 4.427 ----- RESID 379 (I): -1.198 0.220 -2.327 -9.820 1.117 -0.298 RESID 380 (A): -1.741 -0.028 ----- 3.127 -0.238 0.080 RESID 381 (V): ----- -0.106 0.112 0.446 -3.222 ----- RESID 382 (G): -0.360 ----- -0.924 0.219 ----- -0.019 RESID 383 (A): -1.877 -0.160 ----- 0.171 ----- 1.359 RESID 384 (A): -2.435 -0.133 -0.538 0.286 -0.131 -0.007 RESID 385 (L): -3.377 0.058 -0.305 0.158 -0.654 0.327 RESID 386 (A): -0.461 -0.128 -0.713 -0.006 0.653 0.478 RESID 387 (G): -2.961 ----- -1.700 0.249 ----- 0.886 RESID 388 (V): -2.857 -0.056 -0.273 0.899 -1.011 0.739 RESID 389 (L): -2.103 -0.002 -0.507 0.264 -0.993 0.602 RESID 390 (I): -1.541 -0.120 -1.042 1.076 -0.043 0.866 RESID 391 (L): -0.975 0.030 -0.552 -0.077 -0.105 0.568 RESID 392 (V): -1.224 0.019 -0.415 0.047 -0.859 0.578 RESID 393 (L): -0.572 0.252 0.268 0.122 -0.121 0.772 RESID 394 (L): -1.152 0.001 0.427 -0.122 -0.269 1.008 RESID 395 (A): -0.116 -0.085 -0.200 0.500 0.102 1.019 RESID 396 (Y): -3.017 0.134 -0.504 -0.467 0.093 0.404 RESID 397 (F): -1.827 0.098 -0.469 -0.819 0.796 0.759 RESID 398 (I): -1.947 0.314 -0.437 -1.737 -0.548 0.952 RESID 399 (G): 0.975 ----- ----- 0.190 ----- 0.119 RESID 400 (L): -0.763 0.355 ----- -0.255 -6.528 0.683 RESID 401 (K): 0.321 0.010 0.217 -0.104 -0.892 0.534 RESID 402 (H): -2.009 0.300 -0.499 -1.385 0.186 -0.438 RESID 403 (H): 1.828 ----- ----- -0.792 ----- 0.514 RESID 404 (H): ----- -0.339 -0.667 0.723 -1.644 ----- RESID 405 (A): -4.085 -0.012 -0.411 -0.919 -0.255 -0.551 RESID 406 (G): -0.351 ----- 2.010 -0.237 ----- -0.279 RESID 407 (Y): -0.389 -0.075 0.927 0.808 -1.736 0.456 RESID 408 (E): -1.724 -0.405 -0.651 1.048 -0.184 -0.209 RESID 409 (Q): -3.625 0.056 -1.767 -0.751 0.330 -0.526 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 36 Average Difference: 1.131 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 39 Average Difference: -0.014 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 32 Average Difference: 0.298 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 2.110 ppm Count: 39 Average Difference: -0.032 +/- 2.138 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 32 Average Difference: 0.354 +/- 1.924 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 36 Average Difference: -0.346 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 126.158 -7.487 RESID 370 (A): HA 4.381 4.381 4.227 0.154 RESID 370 (A): C 177.611 177.611 177.719 -0.108 RESID 370 (A): CA 57.681 57.681 53.161 4.519 RESID 370 (A): CB 18.519 18.519 19.030 -0.511 RESID 370 (A): H 8.327 8.327 8.446 -0.119 RESID 371 (D): N 117.937 117.937 120.098 -2.161 RESID 371 (D): HA 4.591 4.591 4.658 -0.067 RESID 371 (D): C 176.270 176.270 174.755 1.515 RESID 371 (D): CA 54.559 54.559 53.610 0.949 RESID 371 (D): CB 40.794 40.794 40.841 -0.047 RESID 371 (D): H 8.312 8.312 8.082 0.230 RESID 372 (D): N 120.265 120.265 124.424 -4.159 RESID 372 (D): HA 4.592 4.592 4.569 0.023 RESID 372 (D): C 174.015 174.015 176.077 -2.062 RESID 372 (D): CA 54.394 54.394 53.338 1.056 RESID 372 (D): CB 45.143 45.143 41.714 3.429 RESID 372 (D): H 8.162 8.162 8.311 -0.149 RESID 373 (D): N 119.394 119.394 124.435 -5.041 RESID 373 (D): HA 4.558 4.558 4.346 0.212 RESID 373 (D): C 176.197 176.197 175.318 0.879 RESID 373 (D): CA 54.544 54.544 53.581 0.963 RESID 373 (D): CB 40.791 40.791 41.445 -0.654 RESID 373 (D): H 8.024 8.024 8.413 -0.389 RESID 374 (N): N 118.531 118.531 118.263 0.268 RESID 374 (N): HA 4.695 4.695 4.513 0.182 RESID 374 (N): C 175.428 175.428 175.095 0.333 RESID 374 (N): CA 53.259 53.259 52.775 0.484 RESID 374 (N): CB 38.615 38.615 39.421 -0.806 RESID 374 (N): H 8.272 8.272 8.285 -0.013 RESID 375 (F): N 119.764 119.764 122.217 -2.453 RESID 375 (F): HA 4.591 4.591 4.676 -0.084 RESID 375 (F): C 175.310 175.310 175.627 -0.317 RESID 375 (F): CA 58.059 58.059 57.760 0.299 RESID 375 (F): CB 38.998 38.998 38.467 0.531 RESID 375 (F): H 8.505 8.505 8.390 0.115 RESID 376 (L): N 120.273 120.273 123.766 -3.493 RESID 376 (L): HA 4.074 4.074 4.741 -0.667 RESID 376 (L): CA 57.128 57.128 54.245 2.883 RESID 376 (L): H 8.066 8.066 7.813 0.253 RESID 378 (P): HA 3.754 3.754 4.607 -0.853 RESID 378 (P): CA 64.752 64.752 62.908 1.844 RESID 378 (P): CB 37.219 37.219 32.771 4.448 RESID 379 (I): N 122.003 122.003 122.975 -0.972 RESID 379 (I): HA 3.945 3.945 4.080 -0.135 RESID 379 (I): C 175.348 175.348 177.881 -2.533 RESID 379 (I): CA 55.286 55.286 62.696 -7.410 RESID 379 (I): CB 38.743 38.743 38.042 0.701 RESID 379 (I): H 8.478 8.478 8.123 0.355 RESID 380 (A): N 119.873 119.873 122.779 -2.906 RESID 380 (A): HA 3.909 3.909 4.494 -0.585 RESID 380 (A): CA 57.880 57.880 54.157 3.723 RESID 380 (A): CB 17.360 17.360 18.188 -0.828 RESID 380 (A): H 8.473 8.473 8.241 0.232 RESID 381 (V): HA 3.561 3.561 3.751 -0.190 RESID 381 (V): C 177.692 177.692 177.707 -0.015 RESID 381 (V): CA 66.521 66.521 65.293 1.228 RESID 381 (V): CB 28.496 28.496 31.591 -3.095 RESID 382 (G): N 106.163 106.163 106.816 -0.653 RESID 382 (G): C 174.260 174.260 175.462 -1.202 RESID 382 (G): CA 47.509 47.509 47.190 0.319 RESID 382 (G): H 8.501 8.501 8.515 -0.014 RESID 383 (A): N 122.404 122.404 124.166 -1.762 RESID 383 (A): HA 3.946 3.946 4.096 -0.150 RESID 383 (A): CA 54.931 54.931 54.775 0.156 RESID 383 (A): H 8.784 8.784 7.696 1.088 RESID 384 (A): N 119.037 119.037 121.748 -2.711 RESID 384 (A): HA 3.942 3.942 4.033 -0.091 RESID 384 (A): C 178.912 178.912 179.716 -0.804 RESID 384 (A): CA 55.077 55.077 54.910 0.167 RESID 384 (A): CB 18.082 18.082 18.219 -0.137 RESID 384 (A): H 8.171 8.171 7.616 0.555 RESID 385 (L): N 116.492 116.492 119.211 -2.719 RESID 385 (L): HA 3.993 3.993 3.927 0.066 RESID 385 (L): C 178.259 178.259 178.938 -0.679 RESID 385 (L): CA 57.691 57.691 57.627 0.064 RESID 385 (L): CB 41.228 41.228 41.858 -0.630 RESID 385 (L): H 8.343 8.343 7.866 0.477 RESID 386 (A): N 119.969 119.969 121.371 -1.402 RESID 386 (A): HA 3.881 3.881 4.006 -0.125 RESID 386 (A): C 179.027 179.027 179.811 -0.784 RESID 386 (A): CA 55.122 55.122 55.327 -0.205 RESID 386 (A): CB 18.667 18.667 17.948 0.719 RESID 386 (A): H 8.461 8.461 8.526 -0.065 RESID 387 (G): N 104.018 104.018 106.805 -2.787 RESID 387 (G): C 174.500 174.500 176.197 -1.697 RESID 387 (G): CA 47.165 47.165 47.062 0.103 RESID 387 (G): H 8.571 8.571 8.083 0.488 RESID 388 (V): N 120.295 120.295 123.181 -2.886 RESID 388 (V): HA 3.554 3.554 3.727 -0.173 RESID 388 (V): C 177.125 177.125 177.783 -0.658 RESID 388 (V): CA 66.945 66.945 65.701 1.244 RESID 388 (V): CB 30.743 30.743 31.584 -0.841 RESID 388 (V): H 8.325 8.325 7.509 0.816 RESID 389 (L): N 118.818 118.818 120.333 -1.515 RESID 389 (L): HA 3.942 3.942 3.926 0.016 RESID 389 (L): C 178.424 178.424 179.095 -0.671 RESID 389 (L): CA 58.238 58.238 58.242 -0.004 RESID 389 (L): CB 40.931 40.931 41.716 -0.785 RESID 389 (L): H 8.247 8.247 7.974 0.273 RESID 390 (I): N 117.723 117.723 119.436 -1.713 RESID 390 (I): HA 3.627 3.627 3.676 -0.049 RESID 390 (I): C 177.288 177.288 178.206 -0.918 RESID 390 (I): CA 65.291 65.291 64.746 0.545 RESID 390 (I): CB 36.863 36.863 37.076 -0.213 RESID 390 (I): H 8.391 8.391 7.715 0.676 RESID 391 (L): N 119.305 119.305 120.183 -0.878 RESID 391 (L): HA 4.008 4.008 3.971 0.037 RESID 391 (L): C 178.661 178.661 179.357 -0.696 RESID 391 (L): CA 58.430 58.430 58.378 0.052 RESID 391 (L): CB 41.660 41.660 41.681 -0.021 RESID 391 (L): H 8.125 8.125 7.628 0.497 RESID 392 (V): N 118.053 118.053 119.004 -0.951 RESID 392 (V): HA 3.591 3.591 3.714 -0.123 RESID 392 (V): C 177.570 177.570 178.292 -0.722 RESID 392 (V): CA 66.831 66.831 66.525 0.306 RESID 392 (V): CB 30.742 30.742 31.155 -0.413 RESID 392 (V): H 8.519 8.519 7.622 0.897 RESID 393 (L): N 119.542 119.542 120.254 -0.712 RESID 393 (L): HA 4.136 4.136 3.930 0.206 RESID 393 (L): C 179.296 179.296 179.340 -0.044 RESID 393 (L): CA 58.238 58.238 58.201 0.037 RESID 393 (L): CB 41.669 41.669 41.762 -0.093 RESID 393 (L): H 8.410 8.410 7.764 0.646 RESID 394 (L): N 118.953 118.953 120.076 -1.123 RESID 394 (L): HA 4.174 4.174 3.978 0.196 RESID 394 (L): C 178.823 178.823 178.340 0.483 RESID 394 (L): CA 58.238 58.238 58.221 0.017 RESID 394 (L): CB 41.664 41.664 41.799 -0.135 RESID 394 (L): H 8.830 8.830 7.969 0.861 RESID 395 (A): N 121.328 121.328 121.916 -0.588 RESID 395 (A): HA 3.967 3.967 4.056 -0.089 RESID 395 (A): C 179.065 179.065 179.803 -0.738 RESID 395 (A): CA 55.471 55.471 55.223 0.248 RESID 395 (A): CB 18.078 18.078 18.118 -0.040 RESID 395 (A): H 8.770 8.770 7.761 1.009 RESID 396 (Y): N 117.335 117.335 118.118 -0.783 RESID 396 (Y): HA 4.131 4.131 4.235 -0.104 RESID 396 (Y): C 177.041 177.041 177.944 -0.903 RESID 396 (Y): CA 61.558 61.558 60.544 1.014 RESID 396 (Y): CB 38.405 38.405 37.982 0.423 RESID 396 (Y): H 8.611 8.611 8.144 0.467 RESID 397 (F): N 116.158 116.158 120.630 -4.472 RESID 397 (F): HA 4.161 4.161 4.114 0.047 RESID 397 (F): C 177.487 177.487 177.462 0.025 RESID 397 (F): CA 61.749 61.749 62.188 -0.439 RESID 397 (F): CB 39.421 39.421 39.141 0.280 RESID 397 (F): H 8.702 8.702 8.240 0.462 RESID 398 (I): N 116.566 116.566 117.745 -1.179 RESID 398 (I): HA 4.033 4.033 3.770 0.263 RESID 398 (I): C 177.491 177.491 178.125 -0.634 RESID 398 (I): CA 63.046 63.046 65.025 -1.979 RESID 398 (I): CB 37.316 37.316 37.860 -0.544 RESID 398 (I): H 8.688 8.688 7.965 0.723 RESID 399 (G): N 107.789 107.789 107.813 -0.024 RESID 399 (G): CA 46.587 46.587 46.743 -0.156 RESID 399 (G): H 8.232 8.232 7.706 0.526 RESID 400 (L): N 119.863 119.863 120.604 -0.741 RESID 400 (L): HA 4.268 4.268 4.130 0.138 RESID 400 (L): CA 55.997 55.997 56.970 -0.973 RESID 400 (L): CB 35.420 35.420 41.582 -6.162 RESID 400 (L): H 8.082 8.082 7.402 0.680 RESID 401 (K): N 118.041 118.041 115.569 2.472 RESID 401 (K): HA 4.136 4.136 4.024 0.112 RESID 401 (K): C 176.877 176.877 176.472 0.405 RESID 401 (K): CA 56.579 56.579 57.796 -1.217 RESID 401 (K): CB 32.049 32.049 32.844 -0.795 RESID 401 (K): H 7.931 7.931 7.444 0.487 RESID 402 (H): N 117.540 117.540 116.424 1.116 RESID 402 (H): HA 4.523 4.523 4.078 0.445 RESID 402 (H): C 175.186 175.186 173.531 1.655 RESID 402 (H): CA 56.756 56.756 56.717 0.039 RESID 402 (H): CB 30.187 30.187 29.879 0.308 RESID 402 (H): H 8.067 8.067 7.370 0.697 RESID 403 (H): N 120.071 120.071 121.048 -0.977 RESID 403 (H): CA 54.526 54.526 55.108 -0.582 RESID 403 (H): H 8.208 8.208 7.245 0.963 RESID 404 (H): HA 4.563 4.563 4.850 -0.287 RESID 404 (H): C 174.946 174.946 175.142 -0.196 RESID 404 (H): CA 56.203 56.203 55.485 0.718 RESID 404 (H): CB 30.305 30.305 30.966 -0.661 RESID 405 (A): N 123.857 123.857 129.336 -5.479 RESID 405 (A): HA 4.321 4.321 4.382 -0.061 RESID 405 (A): C 177.729 177.729 178.099 -0.370 RESID 405 (A): CA 52.517 52.517 53.310 -0.793 RESID 405 (A): CB 18.939 18.939 19.182 -0.243 RESID 405 (A): H 8.242 8.242 8.869 -0.627 RESID 406 (G): N 107.153 107.153 107.502 -0.349 RESID 406 (G): C 176.317 176.317 174.464 1.853 RESID 406 (G): CA 45.125 45.125 45.375 -0.250 RESID 406 (G): H 8.373 8.373 8.646 -0.273 RESID 407 (Y): N 119.295 119.295 120.127 -0.832 RESID 407 (Y): HA 4.587 4.587 4.667 -0.080 RESID 407 (Y): C 175.714 175.714 174.611 1.103 RESID 407 (Y): CA 57.875 57.875 57.527 0.348 RESID 407 (Y): CB 38.831 38.831 40.086 -1.255 RESID 407 (Y): H 8.005 8.005 7.537 0.468 RESID 408 (E): N 121.193 121.193 122.225 -1.032 RESID 408 (E): HA 4.205 4.205 4.751 -0.546 RESID 408 (E): C 175.913 175.913 175.583 0.330 RESID 408 (E): CA 56.582 56.582 55.648 0.934 RESID 408 (E): CB 29.868 29.868 32.442 -2.574 RESID 408 (E): H 8.429 8.429 8.674 -0.245 RESID 409 (Q): N 119.975 119.975 120.790 -0.815 RESID 409 (Q): HA 4.266 4.266 4.634 -0.368 RESID 409 (Q): C 174.502 174.502 176.116 -1.614 RESID 409 (Q): CA 55.469 55.469 55.285 0.184 RESID 409 (Q): CB 29.418 29.418 29.358 0.060 RESID 409 (Q): H 8.119 8.119 8.751 -0.632 N HA C CA CB H RESID 371 (D): -2.161 -0.067 1.515 0.949 -0.047 0.230 RESID 372 (D): -4.159 0.023 -2.062 1.056 3.429 -0.149 RESID 373 (D): -5.041 0.212 0.879 0.963 -0.654 -0.389 RESID 374 (N): 0.268 0.182 0.333 0.484 -0.806 -0.013 RESID 375 (F): -2.453 -0.084 -0.317 0.299 0.531 0.115 RESID 376 (L): -3.493 -0.667 ----- 2.883 ----- 0.253 RESID 378 (P): ----- -0.853 ----- 1.844 4.448 ----- RESID 379 (I): -0.972 -0.135 -2.533 -7.410 0.701 0.355 RESID 380 (A): -2.906 -0.585 ----- 3.723 -0.828 0.232 RESID 381 (V): ----- -0.190 -0.015 1.228 -3.095 ----- RESID 382 (G): -0.653 ----- -1.202 0.319 ----- -0.014 RESID 383 (A): -1.762 -0.150 ----- 0.156 ----- 1.088 RESID 384 (A): -2.711 -0.091 -0.804 0.167 -0.137 0.555 RESID 385 (L): -2.719 0.066 -0.679 0.064 -0.630 0.477 RESID 386 (A): -1.402 -0.125 -0.784 -0.205 0.719 -0.065 RESID 387 (G): -2.787 ----- -1.697 0.103 ----- 0.488 RESID 388 (V): -2.886 -0.173 -0.658 1.244 -0.841 0.816 RESID 389 (L): -1.515 0.016 -0.671 -0.004 -0.785 0.273 RESID 390 (I): -1.713 -0.049 -0.918 0.545 -0.213 0.676 RESID 391 (L): -0.878 0.037 -0.696 0.052 -0.021 0.497 RESID 392 (V): -0.951 -0.123 -0.722 0.306 -0.413 0.897 RESID 393 (L): -0.712 0.206 -0.044 0.037 -0.093 0.646 RESID 394 (L): -1.123 0.196 0.483 0.017 -0.135 0.861 RESID 395 (A): -0.588 -0.089 -0.738 0.248 -0.040 1.009 RESID 396 (Y): -0.783 -0.104 -0.903 1.014 0.423 0.467 RESID 397 (F): -4.472 0.047 0.025 -0.439 0.280 0.462 RESID 398 (I): -1.179 0.263 -0.634 -1.979 -0.544 0.723 RESID 399 (G): -0.024 ----- ----- -0.156 ----- 0.526 RESID 400 (L): -0.741 0.138 ----- -0.973 -6.162 0.680 RESID 401 (K): 2.472 0.112 0.405 -1.217 -0.795 0.487 RESID 402 (H): 1.116 0.445 1.655 0.039 0.308 0.697 RESID 403 (H): -0.977 ----- ----- -0.582 ----- 0.963 RESID 404 (H): ----- -0.287 -0.196 0.718 -0.661 ----- RESID 405 (A): -5.479 -0.061 -0.370 -0.793 -0.243 -0.627 RESID 406 (G): -0.349 ----- 1.853 -0.250 ----- -0.273 RESID 407 (Y): -0.832 -0.080 1.103 0.348 -1.255 0.468 RESID 408 (E): -1.032 -0.546 0.330 0.934 -2.574 -0.245 RESID 409 (Q): -0.815 -0.368 -1.614 0.184 0.060 -0.632 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 36 Average Difference: 1.775 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 39 Average Difference: 0.057 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 32 Average Difference: 0.306 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 39 Average Difference: -0.268 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 1.717 ppm Count: 32 Average Difference: 0.331 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 36 Average Difference: -0.345 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 128.124 -9.453 RESID 370 (A): HA 4.381 4.381 4.452 -0.071 RESID 370 (A): C 177.611 177.611 175.772 1.839 RESID 370 (A): CA 57.681 57.681 52.614 5.067 RESID 370 (A): CB 18.519 18.519 20.465 -1.946 RESID 370 (A): H 8.327 8.327 8.363 -0.036 RESID 371 (D): N 117.937 117.937 118.849 -0.912 RESID 371 (D): HA 4.591 4.591 4.367 0.224 RESID 371 (D): C 176.270 176.270 175.990 0.280 RESID 371 (D): CA 54.559 54.559 54.934 -0.375 RESID 371 (D): CB 40.794 40.794 40.187 0.607 RESID 371 (D): H 8.312 8.312 8.637 -0.325 RESID 372 (D): N 120.265 120.265 116.386 3.879 RESID 372 (D): HA 4.592 4.592 4.440 0.152 RESID 372 (D): C 174.015 174.015 177.391 -3.376 RESID 372 (D): CA 54.394 54.394 55.571 -1.177 RESID 372 (D): CB 45.143 45.143 40.766 4.377 RESID 372 (D): H 8.162 8.162 8.596 -0.434 RESID 373 (D): N 119.394 119.394 118.691 0.703 RESID 373 (D): HA 4.558 4.558 4.523 0.035 RESID 373 (D): C 176.197 176.197 176.200 -0.003 RESID 373 (D): CA 54.544 54.544 55.922 -1.378 RESID 373 (D): CB 40.791 40.791 41.164 -0.373 RESID 373 (D): H 8.024 8.024 8.639 -0.615 RESID 374 (N): N 118.531 118.531 114.626 3.905 RESID 374 (N): HA 4.695 4.695 4.719 -0.024 RESID 374 (N): C 175.428 175.428 173.657 1.771 RESID 374 (N): CA 53.259 53.259 52.410 0.849 RESID 374 (N): CB 38.615 38.615 39.825 -1.210 RESID 374 (N): H 8.272 8.272 7.667 0.605 RESID 375 (F): N 119.764 119.764 119.931 -0.167 RESID 375 (F): HA 4.591 4.591 4.817 -0.226 RESID 375 (F): C 175.310 175.310 174.297 1.013 RESID 375 (F): CA 58.059 58.059 57.630 0.429 RESID 375 (F): CB 38.998 38.998 40.550 -1.552 RESID 375 (F): H 8.505 8.505 8.384 0.121 RESID 376 (L): N 120.273 120.273 127.668 -7.395 RESID 376 (L): HA 4.074 4.074 4.330 -0.256 RESID 376 (L): CA 57.128 57.128 53.823 3.305 RESID 376 (L): H 8.066 8.066 8.009 0.057 RESID 378 (P): HA 3.754 3.754 4.824 -1.070 RESID 378 (P): CA 64.752 64.752 62.951 1.801 RESID 378 (P): CB 37.219 37.219 32.667 4.551 RESID 379 (I): N 122.003 122.003 124.231 -2.228 RESID 379 (I): HA 3.945 3.945 3.761 0.184 RESID 379 (I): C 175.348 175.348 177.793 -2.445 RESID 379 (I): CA 55.286 55.286 64.631 -9.345 RESID 379 (I): CB 38.743 38.743 37.724 1.019 RESID 379 (I): H 8.478 8.478 8.546 -0.068 RESID 380 (A): N 119.873 119.873 121.859 -1.986 RESID 380 (A): HA 3.909 3.909 4.082 -0.173 RESID 380 (A): CA 57.880 57.880 54.835 3.045 RESID 380 (A): CB 17.360 17.360 17.507 -0.147 RESID 380 (A): H 8.473 8.473 8.546 -0.073 RESID 381 (V): HA 3.561 3.561 3.702 -0.141 RESID 381 (V): C 177.692 177.692 178.041 -0.349 RESID 381 (V): CA 66.521 66.521 66.014 0.507 RESID 381 (V): CB 28.496 28.496 31.114 -2.619 RESID 382 (G): N 106.163 106.163 107.582 -1.419 RESID 382 (G): C 174.260 174.260 175.391 -1.131 RESID 382 (G): CA 47.509 47.509 47.422 0.087 RESID 382 (G): H 8.501 8.501 8.708 -0.207 RESID 383 (A): N 122.404 122.404 123.984 -1.580 RESID 383 (A): HA 3.946 3.946 4.135 -0.189 RESID 383 (A): CA 54.931 54.931 54.684 0.247 RESID 383 (A): H 8.784 8.784 7.560 1.224 RESID 384 (A): N 119.037 119.037 122.065 -3.028 RESID 384 (A): HA 3.942 3.942 4.039 -0.097 RESID 384 (A): C 178.912 178.912 179.708 -0.796 RESID 384 (A): CA 55.077 55.077 54.943 0.134 RESID 384 (A): CB 18.082 18.082 18.201 -0.119 RESID 384 (A): H 8.171 8.171 7.568 0.603 RESID 385 (L): N 116.492 116.492 119.126 -2.634 RESID 385 (L): HA 3.993 3.993 3.943 0.050 RESID 385 (L): C 178.259 178.259 179.017 -0.758 RESID 385 (L): CA 57.691 57.691 57.716 -0.025 RESID 385 (L): CB 41.228 41.228 41.896 -0.668 RESID 385 (L): H 8.343 8.343 7.929 0.414 RESID 386 (A): N 119.969 119.969 121.149 -1.180 RESID 386 (A): HA 3.881 3.881 4.043 -0.162 RESID 386 (A): C 179.027 179.027 179.795 -0.768 RESID 386 (A): CA 55.122 55.122 55.179 -0.057 RESID 386 (A): CB 18.667 18.667 18.017 0.650 RESID 386 (A): H 8.461 8.461 8.107 0.354 RESID 387 (G): N 104.018 104.018 107.027 -3.009 RESID 387 (G): C 174.500 174.500 176.191 -1.691 RESID 387 (G): CA 47.165 47.165 47.127 0.038 RESID 387 (G): H 8.571 8.571 8.169 0.402 RESID 388 (V): N 120.295 120.295 123.112 -2.817 RESID 388 (V): HA 3.554 3.554 3.732 -0.178 RESID 388 (V): C 177.125 177.125 177.534 -0.409 RESID 388 (V): CA 66.945 66.945 65.664 1.281 RESID 388 (V): CB 30.743 30.743 31.557 -0.814 RESID 388 (V): H 8.325 8.325 7.486 0.839 RESID 389 (L): N 118.818 118.818 120.800 -1.982 RESID 389 (L): HA 3.942 3.942 3.958 -0.016 RESID 389 (L): C 178.424 178.424 178.909 -0.485 RESID 389 (L): CA 58.238 58.238 58.008 0.230 RESID 389 (L): CB 40.931 40.931 41.831 -0.900 RESID 389 (L): H 8.247 8.247 7.587 0.660 RESID 390 (I): N 117.723 117.723 119.364 -1.641 RESID 390 (I): HA 3.627 3.627 3.726 -0.099 RESID 390 (I): C 177.288 177.288 178.294 -1.006 RESID 390 (I): CA 65.291 65.291 64.186 1.105 RESID 390 (I): CB 36.863 36.863 36.877 -0.014 RESID 390 (I): H 8.391 8.391 7.537 0.854 RESID 391 (L): N 119.305 119.305 120.317 -1.012 RESID 391 (L): HA 4.008 4.008 3.956 0.052 RESID 391 (L): C 178.661 178.661 179.286 -0.625 RESID 391 (L): CA 58.430 58.430 58.382 0.048 RESID 391 (L): CB 41.660 41.660 41.636 0.024 RESID 391 (L): H 8.125 8.125 7.587 0.538 RESID 392 (V): N 118.053 118.053 119.273 -1.220 RESID 392 (V): HA 3.591 3.591 3.682 -0.091 RESID 392 (V): C 177.570 177.570 177.926 -0.356 RESID 392 (V): CA 66.831 66.831 66.726 0.105 RESID 392 (V): CB 30.742 30.742 31.334 -0.592 RESID 392 (V): H 8.519 8.519 7.825 0.694 RESID 393 (L): N 119.542 119.542 119.975 -0.433 RESID 393 (L): HA 4.136 4.136 4.023 0.113 RESID 393 (L): C 179.296 179.296 179.122 0.174 RESID 393 (L): CA 58.238 58.238 58.299 -0.061 RESID 393 (L): CB 41.669 41.669 41.798 -0.129 RESID 393 (L): H 8.410 8.410 7.628 0.782 RESID 394 (L): N 118.953 118.953 120.066 -1.113 RESID 394 (L): HA 4.174 4.174 3.952 0.222 RESID 394 (L): C 178.823 178.823 178.297 0.526 RESID 394 (L): CA 58.238 58.238 58.204 0.034 RESID 394 (L): CB 41.664 41.664 41.761 -0.097 RESID 394 (L): H 8.830 8.830 7.841 0.989 RESID 395 (A): N 121.328 121.328 121.926 -0.598 RESID 395 (A): HA 3.967 3.967 3.969 -0.002 RESID 395 (A): C 179.065 179.065 179.442 -0.377 RESID 395 (A): CA 55.471 55.471 55.162 0.309 RESID 395 (A): CB 18.078 18.078 17.898 0.179 RESID 395 (A): H 8.770 8.770 7.774 0.996 RESID 396 (Y): N 117.335 117.335 119.813 -2.478 RESID 396 (Y): HA 4.131 4.131 4.148 -0.017 RESID 396 (Y): C 177.041 177.041 177.361 -0.320 RESID 396 (Y): CA 61.558 61.558 61.101 0.457 RESID 396 (Y): CB 38.405 38.405 38.605 -0.200 RESID 396 (Y): H 8.611 8.611 7.947 0.664 RESID 397 (F): N 116.158 116.158 120.730 -4.572 RESID 397 (F): HA 4.161 4.161 3.972 0.189 RESID 397 (F): C 177.487 177.487 177.338 0.149 RESID 397 (F): CA 61.749 61.749 62.303 -0.554 RESID 397 (F): CB 39.421 39.421 39.059 0.362 RESID 397 (F): H 8.702 8.702 8.322 0.380 RESID 398 (I): N 116.566 116.566 118.626 -2.060 RESID 398 (I): HA 4.033 4.033 3.749 0.284 RESID 398 (I): C 177.491 177.491 177.925 -0.434 RESID 398 (I): CA 63.046 63.046 64.433 -1.387 RESID 398 (I): CB 37.316 37.316 37.781 -0.465 RESID 398 (I): H 8.688 8.688 8.066 0.622 RESID 399 (G): N 107.789 107.789 107.868 -0.079 RESID 399 (G): CA 46.587 46.587 46.441 0.146 RESID 399 (G): H 8.232 8.232 7.575 0.657 RESID 400 (L): N 119.863 119.863 120.838 -0.975 RESID 400 (L): HA 4.268 4.268 3.792 0.476 RESID 400 (L): CA 55.997 55.997 55.530 0.467 RESID 400 (L): CB 35.420 35.420 41.778 -6.358 RESID 400 (L): H 8.082 8.082 7.431 0.651 RESID 401 (K): N 118.041 118.041 118.928 -0.887 RESID 401 (K): HA 4.136 4.136 3.843 0.293 RESID 401 (K): C 176.877 176.877 175.529 1.348 RESID 401 (K): CA 56.579 56.579 56.389 0.190 RESID 401 (K): CB 32.049 32.049 32.993 -0.944 RESID 401 (K): H 7.931 7.931 7.211 0.720 RESID 402 (H): N 117.540 117.540 121.376 -3.836 RESID 402 (H): HA 4.523 4.523 4.572 -0.049 RESID 402 (H): C 175.186 175.186 175.622 -0.436 RESID 402 (H): CA 56.756 56.756 56.265 0.491 RESID 402 (H): CB 30.187 30.187 30.279 -0.091 RESID 402 (H): H 8.067 8.067 8.122 -0.055 RESID 403 (H): N 120.071 120.071 120.663 -0.592 RESID 403 (H): CA 54.526 54.526 55.988 -1.462 RESID 403 (H): H 8.208 8.208 8.517 -0.309 RESID 404 (H): HA 4.563 4.563 4.409 0.154 RESID 404 (H): C 174.946 174.946 175.955 -1.009 RESID 404 (H): CA 56.203 56.203 55.824 0.379 RESID 404 (H): CB 30.305 30.305 30.626 -0.321 RESID 405 (A): N 123.857 123.857 128.157 -4.300 RESID 405 (A): HA 4.321 4.321 4.308 0.013 RESID 405 (A): C 177.729 177.729 178.197 -0.468 RESID 405 (A): CA 52.517 52.517 53.308 -0.791 RESID 405 (A): CB 18.939 18.939 19.215 -0.276 RESID 405 (A): H 8.242 8.242 8.431 -0.189 RESID 406 (G): N 107.153 107.153 107.022 0.131 RESID 406 (G): C 176.317 176.317 174.967 1.350 RESID 406 (G): CA 45.125 45.125 45.457 -0.332 RESID 406 (G): H 8.373 8.373 8.242 0.131 RESID 407 (Y): N 119.295 119.295 122.200 -2.905 RESID 407 (Y): HA 4.587 4.587 4.443 0.144 RESID 407 (Y): C 175.714 175.714 175.487 0.227 RESID 407 (Y): CA 57.875 57.875 57.649 0.226 RESID 407 (Y): CB 38.831 38.831 39.629 -0.798 RESID 407 (Y): H 8.005 8.005 7.572 0.433 RESID 408 (E): N 121.193 121.193 128.784 -7.591 RESID 408 (E): HA 4.205 4.205 4.233 -0.028 RESID 408 (E): C 175.913 175.913 175.906 0.007 RESID 408 (E): CA 56.582 56.582 55.731 0.851 RESID 408 (E): CB 29.868 29.868 29.963 -0.095 RESID 408 (E): H 8.429 8.429 8.109 0.320 RESID 409 (Q): N 119.975 119.975 124.428 -4.453 RESID 409 (Q): HA 4.266 4.266 4.218 0.048 RESID 409 (Q): C 174.502 174.502 175.936 -1.434 RESID 409 (Q): CA 55.469 55.469 55.882 -0.413 RESID 409 (Q): CB 29.418 29.418 28.803 0.615 RESID 409 (Q): H 8.119 8.119 8.325 -0.206 N HA C CA CB H RESID 371 (D): -0.912 0.224 0.280 -0.375 0.607 -0.325 RESID 372 (D): 3.879 0.152 -3.376 -1.177 4.377 -0.434 RESID 373 (D): 0.703 0.035 -0.003 -1.378 -0.373 -0.615 RESID 374 (N): 3.905 -0.024 1.771 0.849 -1.210 0.605 RESID 375 (F): -0.167 -0.226 1.013 0.429 -1.552 0.121 RESID 376 (L): -7.395 -0.256 ----- 3.305 ----- 0.057 RESID 378 (P): ----- -1.070 ----- 1.801 4.551 ----- RESID 379 (I): -2.228 0.184 -2.445 -9.345 1.019 -0.068 RESID 380 (A): -1.986 -0.173 ----- 3.045 -0.147 -0.073 RESID 381 (V): ----- -0.141 -0.349 0.507 -2.619 ----- RESID 382 (G): -1.419 ----- -1.131 0.087 ----- -0.207 RESID 383 (A): -1.580 -0.189 ----- 0.247 ----- 1.224 RESID 384 (A): -3.028 -0.097 -0.796 0.134 -0.119 0.603 RESID 385 (L): -2.634 0.050 -0.758 -0.025 -0.668 0.414 RESID 386 (A): -1.180 -0.162 -0.768 -0.057 0.650 0.354 RESID 387 (G): -3.009 ----- -1.691 0.038 ----- 0.402 RESID 388 (V): -2.817 -0.178 -0.409 1.281 -0.814 0.839 RESID 389 (L): -1.982 -0.016 -0.485 0.230 -0.900 0.660 RESID 390 (I): -1.641 -0.099 -1.006 1.105 -0.014 0.854 RESID 391 (L): -1.012 0.052 -0.625 0.048 0.024 0.538 RESID 392 (V): -1.220 -0.091 -0.356 0.105 -0.592 0.694 RESID 393 (L): -0.433 0.113 0.174 -0.061 -0.129 0.782 RESID 394 (L): -1.113 0.222 0.526 0.034 -0.097 0.989 RESID 395 (A): -0.598 -0.002 -0.377 0.309 0.179 0.996 RESID 396 (Y): -2.478 -0.017 -0.320 0.457 -0.200 0.664 RESID 397 (F): -4.572 0.189 0.149 -0.554 0.362 0.380 RESID 398 (I): -2.060 0.284 -0.434 -1.387 -0.465 0.622 RESID 399 (G): -0.079 ----- ----- 0.146 ----- 0.657 RESID 400 (L): -0.975 0.476 ----- 0.467 -6.358 0.651 RESID 401 (K): -0.887 0.293 1.348 0.190 -0.944 0.720 RESID 402 (H): -3.836 -0.049 -0.436 0.491 -0.091 -0.055 RESID 403 (H): -0.592 ----- ----- -1.462 ----- -0.309 RESID 404 (H): ----- 0.154 -1.009 0.379 -0.321 ----- RESID 405 (A): -4.300 0.013 -0.468 -0.791 -0.276 -0.189 RESID 406 (G): 0.131 ----- 1.350 -0.332 ----- 0.131 RESID 407 (Y): -2.905 0.144 0.227 0.226 -0.798 0.433 RESID 408 (E): -7.591 -0.028 0.007 0.851 -0.095 0.320 RESID 409 (Q): -4.453 0.048 -1.434 -0.413 0.615 -0.206 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 36 Average Difference: 1.998 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 39 Average Difference: -0.003 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 32 Average Difference: 0.312 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.968 ppm Count: 39 Average Difference: -0.115 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 1.782 ppm Count: 32 Average Difference: 0.261 +/- 1.791 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 36 Average Difference: -0.339 +/- 0.458 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 127.683 -9.012 RESID 370 (A): HA 4.381 4.381 4.138 0.243 RESID 370 (A): C 177.611 177.611 177.733 -0.122 RESID 370 (A): CA 57.681 57.681 52.678 5.003 RESID 370 (A): CB 18.519 18.519 18.608 -0.089 RESID 370 (A): H 8.327 8.327 8.504 -0.177 RESID 371 (D): N 117.937 117.937 118.973 -1.036 RESID 371 (D): HA 4.591 4.591 4.449 0.142 RESID 371 (D): C 176.270 176.270 176.758 -0.488 RESID 371 (D): CA 54.559 54.559 54.662 -0.103 RESID 371 (D): CB 40.794 40.794 40.575 0.218 RESID 371 (D): H 8.312 8.312 8.774 -0.462 RESID 372 (D): N 120.265 120.265 118.524 1.741 RESID 372 (D): HA 4.592 4.592 4.588 0.003 RESID 372 (D): C 174.015 174.015 176.316 -2.301 RESID 372 (D): CA 54.394 54.394 54.660 -0.266 RESID 372 (D): CB 45.143 45.143 40.538 4.605 RESID 372 (D): H 8.162 8.162 8.292 -0.130 RESID 373 (D): N 119.394 119.394 120.322 -0.928 RESID 373 (D): HA 4.558 4.558 4.645 -0.087 RESID 373 (D): C 176.197 176.197 175.870 0.327 RESID 373 (D): CA 54.544 54.544 54.648 -0.104 RESID 373 (D): CB 40.791 40.791 41.477 -0.687 RESID 373 (D): H 8.024 8.024 7.565 0.459 RESID 374 (N): N 118.531 118.531 119.956 -1.425 RESID 374 (N): HA 4.695 4.695 4.684 0.011 RESID 374 (N): C 175.428 175.428 174.840 0.588 RESID 374 (N): CA 53.259 53.259 53.131 0.128 RESID 374 (N): CB 38.615 38.615 39.299 -0.684 RESID 374 (N): H 8.272 8.272 8.372 -0.100 RESID 375 (F): N 119.764 119.764 124.253 -4.489 RESID 375 (F): HA 4.591 4.591 4.667 -0.076 RESID 375 (F): C 175.310 175.310 174.608 0.702 RESID 375 (F): CA 58.059 58.059 57.284 0.775 RESID 375 (F): CB 38.998 38.998 40.113 -1.115 RESID 375 (F): H 8.505 8.505 8.379 0.126 RESID 376 (L): N 120.273 120.273 127.264 -6.991 RESID 376 (L): HA 4.074 4.074 4.337 -0.263 RESID 376 (L): CA 57.128 57.128 53.917 3.211 RESID 376 (L): H 8.066 8.066 8.102 -0.036 RESID 378 (P): HA 3.754 3.754 4.841 -1.087 RESID 378 (P): CA 64.752 64.752 62.643 2.109 RESID 378 (P): CB 37.219 37.219 32.583 4.636 RESID 379 (I): N 122.003 122.003 124.073 -2.070 RESID 379 (I): HA 3.945 3.945 3.824 0.121 RESID 379 (I): C 175.348 175.348 178.009 -2.661 RESID 379 (I): CA 55.286 55.286 63.650 -8.364 RESID 379 (I): CB 38.743 38.743 36.715 2.028 RESID 379 (I): H 8.478 8.478 8.581 -0.103 RESID 380 (A): N 119.873 119.873 121.603 -1.730 RESID 380 (A): HA 3.909 3.909 4.087 -0.178 RESID 380 (A): CA 57.880 57.880 54.900 2.980 RESID 380 (A): CB 17.360 17.360 17.678 -0.318 RESID 380 (A): H 8.473 8.473 8.582 -0.109 RESID 381 (V): HA 3.561 3.561 3.719 -0.158 RESID 381 (V): C 177.692 177.692 177.958 -0.266 RESID 381 (V): CA 66.521 66.521 65.786 0.735 RESID 381 (V): CB 28.496 28.496 31.402 -2.906 RESID 382 (G): N 106.163 106.163 107.528 -1.365 RESID 382 (G): C 174.260 174.260 175.352 -1.092 RESID 382 (G): CA 47.509 47.509 47.467 0.042 RESID 382 (G): H 8.501 8.501 8.653 -0.152 RESID 383 (A): N 122.404 122.404 124.090 -1.686 RESID 383 (A): HA 3.946 3.946 4.116 -0.170 RESID 383 (A): CA 54.931 54.931 54.742 0.188 RESID 383 (A): H 8.784 8.784 7.562 1.222 RESID 384 (A): N 119.037 119.037 121.958 -2.921 RESID 384 (A): HA 3.942 3.942 4.033 -0.091 RESID 384 (A): C 178.912 178.912 179.731 -0.819 RESID 384 (A): CA 55.077 55.077 54.950 0.127 RESID 384 (A): CB 18.082 18.082 18.219 -0.137 RESID 384 (A): H 8.171 8.171 7.687 0.484 RESID 385 (L): N 116.492 116.492 119.199 -2.707 RESID 385 (L): HA 3.993 3.993 3.936 0.057 RESID 385 (L): C 178.259 178.259 178.942 -0.683 RESID 385 (L): CA 57.691 57.691 57.725 -0.034 RESID 385 (L): CB 41.228 41.228 41.872 -0.644 RESID 385 (L): H 8.343 8.343 8.170 0.173 RESID 386 (A): N 119.969 119.969 121.169 -1.200 RESID 386 (A): HA 3.881 3.881 4.018 -0.137 RESID 386 (A): C 179.027 179.027 179.812 -0.785 RESID 386 (A): CA 55.122 55.122 55.271 -0.149 RESID 386 (A): CB 18.667 18.667 17.960 0.707 RESID 386 (A): H 8.461 8.461 8.277 0.184 RESID 387 (G): N 104.018 104.018 106.990 -2.972 RESID 387 (G): C 174.500 174.500 176.263 -1.763 RESID 387 (G): CA 47.165 47.165 47.114 0.051 RESID 387 (G): H 8.571 8.571 8.029 0.542 RESID 388 (V): N 120.295 120.295 123.080 -2.785 RESID 388 (V): HA 3.554 3.554 3.709 -0.155 RESID 388 (V): C 177.125 177.125 178.034 -0.909 RESID 388 (V): CA 66.945 66.945 66.182 0.763 RESID 388 (V): CB 30.743 30.743 31.359 -0.616 RESID 388 (V): H 8.325 8.325 7.542 0.783 RESID 389 (L): N 118.818 118.818 120.634 -1.816 RESID 389 (L): HA 3.942 3.942 4.004 -0.062 RESID 389 (L): C 178.424 178.424 179.347 -0.923 RESID 389 (L): CA 58.238 58.238 58.796 -0.558 RESID 389 (L): CB 40.931 40.931 41.648 -0.717 RESID 389 (L): H 8.247 8.247 7.836 0.411 RESID 390 (I): N 117.723 117.723 119.213 -1.490 RESID 390 (I): HA 3.627 3.627 3.622 0.005 RESID 390 (I): C 177.288 177.288 177.948 -0.660 RESID 390 (I): CA 65.291 65.291 65.395 -0.104 RESID 390 (I): CB 36.863 36.863 37.837 -0.974 RESID 390 (I): H 8.391 8.391 7.681 0.710 RESID 391 (L): N 119.305 119.305 120.449 -1.144 RESID 391 (L): HA 4.008 4.008 3.945 0.063 RESID 391 (L): C 178.661 178.661 179.166 -0.505 RESID 391 (L): CA 58.430 58.430 58.401 0.029 RESID 391 (L): CB 41.660 41.660 41.626 0.034 RESID 391 (L): H 8.125 8.125 8.016 0.109 RESID 392 (V): N 118.053 118.053 118.856 -0.803 RESID 392 (V): HA 3.591 3.591 3.685 -0.094 RESID 392 (V): C 177.570 177.570 178.274 -0.704 RESID 392 (V): CA 66.831 66.831 66.584 0.247 RESID 392 (V): CB 30.742 30.742 31.159 -0.417 RESID 392 (V): H 8.519 8.519 7.995 0.524 RESID 393 (L): N 119.542 119.542 120.269 -0.727 RESID 393 (L): HA 4.136 4.136 4.051 0.085 RESID 393 (L): C 179.296 179.296 179.380 -0.084 RESID 393 (L): CA 58.238 58.238 58.213 0.025 RESID 393 (L): CB 41.669 41.669 41.832 -0.163 RESID 393 (L): H 8.410 8.410 7.494 0.916 RESID 394 (L): N 118.953 118.953 120.018 -1.065 RESID 394 (L): HA 4.174 4.174 3.976 0.198 RESID 394 (L): C 178.823 178.823 178.302 0.521 RESID 394 (L): CA 58.238 58.238 58.130 0.108 RESID 394 (L): CB 41.664 41.664 41.797 -0.133 RESID 394 (L): H 8.830 8.830 8.025 0.805 RESID 395 (A): N 121.328 121.328 122.010 -0.682 RESID 395 (A): HA 3.967 3.967 3.976 -0.009 RESID 395 (A): C 179.065 179.065 179.439 -0.374 RESID 395 (A): CA 55.471 55.471 55.192 0.279 RESID 395 (A): CB 18.078 18.078 17.876 0.202 RESID 395 (A): H 8.770 8.770 7.776 0.994 RESID 396 (Y): N 117.335 117.335 119.828 -2.493 RESID 396 (Y): HA 4.131 4.131 4.159 -0.028 RESID 396 (Y): C 177.041 177.041 177.388 -0.347 RESID 396 (Y): CA 61.558 61.558 61.041 0.517 RESID 396 (Y): CB 38.405 38.405 38.546 -0.141 RESID 396 (Y): H 8.611 8.611 7.895 0.716 RESID 397 (F): N 116.158 116.158 120.435 -4.277 RESID 397 (F): HA 4.161 4.161 3.949 0.212 RESID 397 (F): C 177.487 177.487 177.405 0.082 RESID 397 (F): CA 61.749 61.749 62.174 -0.425 RESID 397 (F): CB 39.421 39.421 39.090 0.331 RESID 397 (F): H 8.702 8.702 8.051 0.651 RESID 398 (I): N 116.566 116.566 118.035 -1.469 RESID 398 (I): HA 4.033 4.033 3.718 0.315 RESID 398 (I): C 177.491 177.491 177.625 -0.134 RESID 398 (I): CA 63.046 63.046 64.762 -1.716 RESID 398 (I): CB 37.316 37.316 37.844 -0.528 RESID 398 (I): H 8.688 8.688 8.020 0.668 RESID 399 (G): N 107.789 107.789 106.855 0.934 RESID 399 (G): CA 46.587 46.587 46.422 0.165 RESID 399 (G): H 8.232 8.232 7.511 0.721 RESID 400 (L): N 119.863 119.863 120.109 -0.246 RESID 400 (L): HA 4.268 4.268 3.913 0.355 RESID 400 (L): CA 55.997 55.997 55.555 0.442 RESID 400 (L): CB 35.420 35.420 41.440 -6.019 RESID 400 (L): H 8.082 8.082 7.370 0.712 RESID 401 (K): N 118.041 118.041 114.965 3.076 RESID 401 (K): HA 4.136 4.136 3.921 0.215 RESID 401 (K): C 176.877 176.877 175.883 0.994 RESID 401 (K): CA 56.579 56.579 57.041 -0.462 RESID 401 (K): CB 32.049 32.049 32.758 -0.709 RESID 401 (K): H 7.931 7.931 7.033 0.898 RESID 402 (H): N 117.540 117.540 121.931 -4.391 RESID 402 (H): HA 4.523 4.523 4.221 0.302 RESID 402 (H): C 175.186 175.186 175.019 0.167 RESID 402 (H): CA 56.756 56.756 58.104 -1.348 RESID 402 (H): CB 30.187 30.187 29.881 0.306 RESID 402 (H): H 8.067 8.067 8.699 -0.632 RESID 403 (H): N 120.071 120.071 116.871 3.200 RESID 403 (H): CA 54.526 54.526 55.955 -1.429 RESID 403 (H): H 8.208 8.208 8.029 0.179 RESID 404 (H): HA 4.563 4.563 4.535 0.028 RESID 404 (H): C 174.946 174.946 176.449 -1.503 RESID 404 (H): CA 56.203 56.203 56.804 -0.601 RESID 404 (H): CB 30.305 30.305 30.427 -0.121 RESID 405 (A): N 123.857 123.857 129.304 -5.447 RESID 405 (A): HA 4.321 4.321 4.273 0.048 RESID 405 (A): C 177.729 177.729 178.253 -0.524 RESID 405 (A): CA 52.517 52.517 53.670 -1.153 RESID 405 (A): CB 18.939 18.939 18.966 -0.027 RESID 405 (A): H 8.242 8.242 8.603 -0.361 RESID 406 (G): N 107.153 107.153 108.089 -0.936 RESID 406 (G): C 176.317 176.317 174.682 1.635 RESID 406 (G): CA 45.125 45.125 45.223 -0.098 RESID 406 (G): H 8.373 8.373 8.383 -0.010 RESID 407 (Y): N 119.295 119.295 122.077 -2.782 RESID 407 (Y): HA 4.587 4.587 4.503 0.084 RESID 407 (Y): C 175.714 175.714 174.830 0.884 RESID 407 (Y): CA 57.875 57.875 57.856 0.019 RESID 407 (Y): CB 38.831 38.831 39.443 -0.612 RESID 407 (Y): H 8.005 8.005 7.689 0.316 RESID 408 (E): N 121.193 121.193 127.845 -6.652 RESID 408 (E): HA 4.205 4.205 4.508 -0.303 RESID 408 (E): C 175.913 175.913 175.496 0.417 RESID 408 (E): CA 56.582 56.582 54.843 1.739 RESID 408 (E): CB 29.868 29.868 30.651 -0.783 RESID 408 (E): H 8.429 8.429 8.222 0.207 RESID 409 (Q): N 119.975 119.975 123.670 -3.695 RESID 409 (Q): HA 4.266 4.266 4.119 0.147 RESID 409 (Q): C 174.502 174.502 174.912 -0.410 RESID 409 (Q): CA 55.469 55.469 56.364 -0.895 RESID 409 (Q): CB 29.418 29.418 28.874 0.544 RESID 409 (Q): H 8.119 8.119 8.595 -0.476 N HA C CA CB H RESID 371 (D): -1.036 0.142 -0.488 -0.103 0.218 -0.462 RESID 372 (D): 1.741 0.003 -2.301 -0.266 4.605 -0.130 RESID 373 (D): -0.928 -0.087 0.327 -0.104 -0.687 0.459 RESID 374 (N): -1.425 0.011 0.588 0.128 -0.684 -0.100 RESID 375 (F): -4.489 -0.076 0.702 0.775 -1.115 0.126 RESID 376 (L): -6.991 -0.263 ----- 3.211 ----- -0.036 RESID 378 (P): ----- -1.087 ----- 2.109 4.636 ----- RESID 379 (I): -2.070 0.121 -2.661 -8.364 2.028 -0.103 RESID 380 (A): -1.730 -0.178 ----- 2.980 -0.318 -0.109 RESID 381 (V): ----- -0.158 -0.266 0.735 -2.906 ----- RESID 382 (G): -1.365 ----- -1.092 0.042 ----- -0.152 RESID 383 (A): -1.686 -0.170 ----- 0.188 ----- 1.222 RESID 384 (A): -2.921 -0.091 -0.819 0.127 -0.137 0.484 RESID 385 (L): -2.707 0.057 -0.683 -0.034 -0.644 0.173 RESID 386 (A): -1.200 -0.137 -0.785 -0.149 0.707 0.184 RESID 387 (G): -2.972 ----- -1.763 0.051 ----- 0.542 RESID 388 (V): -2.785 -0.155 -0.909 0.763 -0.616 0.783 RESID 389 (L): -1.816 -0.062 -0.923 -0.558 -0.717 0.411 RESID 390 (I): -1.490 0.005 -0.660 -0.104 -0.974 0.710 RESID 391 (L): -1.144 0.063 -0.505 0.029 0.034 0.109 RESID 392 (V): -0.803 -0.094 -0.704 0.247 -0.417 0.524 RESID 393 (L): -0.727 0.085 -0.084 0.025 -0.163 0.916 RESID 394 (L): -1.065 0.198 0.521 0.108 -0.133 0.805 RESID 395 (A): -0.682 -0.009 -0.374 0.279 0.202 0.994 RESID 396 (Y): -2.493 -0.028 -0.347 0.517 -0.141 0.716 RESID 397 (F): -4.277 0.212 0.082 -0.425 0.331 0.651 RESID 398 (I): -1.469 0.315 -0.134 -1.716 -0.528 0.668 RESID 399 (G): 0.934 ----- ----- 0.165 ----- 0.721 RESID 400 (L): -0.246 0.355 ----- 0.442 -6.019 0.712 RESID 401 (K): 3.076 0.215 0.994 -0.462 -0.709 0.898 RESID 402 (H): -4.391 0.302 0.167 -1.348 0.306 -0.632 RESID 403 (H): 3.200 ----- ----- -1.429 ----- 0.179 RESID 404 (H): ----- 0.028 -1.503 -0.601 -0.121 ----- RESID 405 (A): -5.447 0.048 -0.524 -1.153 -0.027 -0.361 RESID 406 (G): -0.936 ----- 1.635 -0.098 ----- -0.010 RESID 407 (Y): -2.782 0.084 0.884 0.019 -0.612 0.316 RESID 408 (E): -6.652 -0.303 0.417 1.739 -0.783 0.207 RESID 409 (Q): -3.695 0.147 -0.410 -0.895 0.544 -0.476 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 36 Average Difference: 2.069 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 39 Average Difference: -0.002 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 32 Average Difference: 0.367 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 39 Average Difference: -0.048 +/- 1.879 ppm DATA CS_STAT_INFO CB RMS: 1.760 ppm Count: 32 Average Difference: 0.154 +/- 1.782 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 36 Average Difference: -0.299 +/- 0.466 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.567 -5.896 RESID 370 (A): HA 4.381 4.381 4.061 0.320 RESID 370 (A): C 177.611 177.611 178.655 -1.044 RESID 370 (A): CA 57.681 57.681 54.017 3.664 RESID 370 (A): CB 18.519 18.519 18.459 0.060 RESID 370 (A): H 8.327 8.327 7.938 0.389 RESID 371 (D): N 117.937 117.937 118.951 -1.014 RESID 371 (D): HA 4.591 4.591 4.545 0.046 RESID 371 (D): C 176.270 176.270 176.299 -0.029 RESID 371 (D): CA 54.559 54.559 55.318 -0.759 RESID 371 (D): CB 40.794 40.794 40.378 0.416 RESID 371 (D): H 8.312 8.312 8.315 -0.003 RESID 372 (D): N 120.265 120.265 119.227 1.038 RESID 372 (D): HA 4.592 4.592 4.538 0.054 RESID 372 (D): C 174.015 174.015 175.509 -1.494 RESID 372 (D): CA 54.394 54.394 53.941 0.453 RESID 372 (D): CB 45.143 45.143 41.513 3.630 RESID 372 (D): H 8.162 8.162 7.841 0.321 RESID 373 (D): N 119.394 119.394 122.069 -2.675 RESID 373 (D): HA 4.558 4.558 4.395 0.163 RESID 373 (D): C 176.197 176.197 175.448 0.749 RESID 373 (D): CA 54.544 54.544 53.394 1.150 RESID 373 (D): CB 40.791 40.791 40.779 0.013 RESID 373 (D): H 8.024 8.024 8.393 -0.369 RESID 374 (N): N 118.531 118.531 123.278 -4.747 RESID 374 (N): HA 4.695 4.695 4.641 0.054 RESID 374 (N): C 175.428 175.428 175.560 -0.132 RESID 374 (N): CA 53.259 53.259 52.917 0.342 RESID 374 (N): CB 38.615 38.615 39.105 -0.490 RESID 374 (N): H 8.272 8.272 8.359 -0.087 RESID 375 (F): N 119.764 119.764 119.347 0.417 RESID 375 (F): HA 4.591 4.591 4.445 0.146 RESID 375 (F): C 175.310 175.310 175.605 -0.295 RESID 375 (F): CA 58.059 58.059 58.368 -0.309 RESID 375 (F): CB 38.998 38.998 39.499 -0.501 RESID 375 (F): H 8.505 8.505 8.521 -0.016 RESID 376 (L): N 120.273 120.273 121.888 -1.615 RESID 376 (L): HA 4.074 4.074 4.494 -0.420 RESID 376 (L): CA 57.128 57.128 53.940 3.188 RESID 376 (L): H 8.066 8.066 7.544 0.522 RESID 378 (P): HA 3.754 3.754 4.406 -0.652 RESID 378 (P): CA 64.752 64.752 62.430 2.322 RESID 378 (P): CB 37.219 37.219 32.473 4.746 RESID 379 (I): N 122.003 122.003 123.476 -1.473 RESID 379 (I): HA 3.945 3.945 3.706 0.239 RESID 379 (I): C 175.348 175.348 178.196 -2.848 RESID 379 (I): CA 55.286 55.286 63.406 -8.120 RESID 379 (I): CB 38.743 38.743 36.951 1.792 RESID 379 (I): H 8.478 8.478 8.624 -0.146 RESID 380 (A): N 119.873 119.873 121.677 -1.804 RESID 380 (A): HA 3.909 3.909 3.942 -0.033 RESID 380 (A): CA 57.880 57.880 54.592 3.288 RESID 380 (A): CB 17.360 17.360 17.815 -0.455 RESID 380 (A): H 8.473 8.473 8.080 0.393 RESID 381 (V): HA 3.561 3.561 3.657 -0.096 RESID 381 (V): C 177.692 177.692 177.396 0.296 RESID 381 (V): CA 66.521 66.521 65.371 1.150 RESID 381 (V): CB 28.496 28.496 31.485 -2.989 RESID 382 (G): N 106.163 106.163 106.582 -0.419 RESID 382 (G): C 174.260 174.260 175.224 -0.964 RESID 382 (G): CA 47.509 47.509 47.251 0.258 RESID 382 (G): H 8.501 8.501 8.620 -0.119 RESID 383 (A): N 122.404 122.404 124.225 -1.821 RESID 383 (A): HA 3.946 3.946 4.101 -0.155 RESID 383 (A): CA 54.931 54.931 54.716 0.215 RESID 383 (A): H 8.784 8.784 7.460 1.324 RESID 384 (A): N 119.037 119.037 121.907 -2.870 RESID 384 (A): HA 3.942 3.942 4.021 -0.079 RESID 384 (A): C 178.912 178.912 179.687 -0.775 RESID 384 (A): CA 55.077 55.077 55.013 0.064 RESID 384 (A): CB 18.082 18.082 18.178 -0.096 RESID 384 (A): H 8.171 8.171 7.831 0.340 RESID 385 (L): N 116.492 116.492 119.162 -2.670 RESID 385 (L): HA 3.993 3.993 3.950 0.043 RESID 385 (L): C 178.259 178.259 178.976 -0.717 RESID 385 (L): CA 57.691 57.691 57.664 0.027 RESID 385 (L): CB 41.228 41.228 41.880 -0.652 RESID 385 (L): H 8.343 8.343 7.749 0.594 RESID 386 (A): N 119.969 119.969 121.330 -1.361 RESID 386 (A): HA 3.881 3.881 4.033 -0.152 RESID 386 (A): C 179.027 179.027 179.802 -0.775 RESID 386 (A): CA 55.122 55.122 55.278 -0.156 RESID 386 (A): CB 18.667 18.667 17.954 0.713 RESID 386 (A): H 8.461 8.461 8.279 0.182 RESID 387 (G): N 104.018 104.018 107.052 -3.034 RESID 387 (G): C 174.500 174.500 176.217 -1.717 RESID 387 (G): CA 47.165 47.165 46.975 0.190 RESID 387 (G): H 8.571 8.571 8.178 0.393 RESID 388 (V): N 120.295 120.295 123.233 -2.938 RESID 388 (V): HA 3.554 3.554 3.620 -0.066 RESID 388 (V): C 177.125 177.125 177.350 -0.225 RESID 388 (V): CA 66.945 66.945 65.943 1.002 RESID 388 (V): CB 30.743 30.743 31.848 -1.105 RESID 388 (V): H 8.325 8.325 7.607 0.718 RESID 389 (L): N 118.818 118.818 121.132 -2.314 RESID 389 (L): HA 3.942 3.942 3.969 -0.027 RESID 389 (L): C 178.424 178.424 178.670 -0.246 RESID 389 (L): CA 58.238 58.238 58.371 -0.133 RESID 389 (L): CB 40.931 40.931 42.076 -1.145 RESID 389 (L): H 8.247 8.247 7.990 0.257 RESID 390 (I): N 117.723 117.723 119.160 -1.437 RESID 390 (I): HA 3.627 3.627 3.625 0.002 RESID 390 (I): C 177.288 177.288 177.906 -0.618 RESID 390 (I): CA 65.291 65.291 65.388 -0.097 RESID 390 (I): CB 36.863 36.863 37.883 -1.020 RESID 390 (I): H 8.391 8.391 7.646 0.745 RESID 391 (L): N 119.305 119.305 120.368 -1.063 RESID 391 (L): HA 4.008 4.008 3.931 0.077 RESID 391 (L): C 178.661 178.661 179.067 -0.406 RESID 391 (L): CA 58.430 58.430 58.429 0.000 RESID 391 (L): CB 41.660 41.660 41.712 -0.051 RESID 391 (L): H 8.125 8.125 7.631 0.494 RESID 392 (V): N 118.053 118.053 119.006 -0.953 RESID 392 (V): HA 3.591 3.591 3.601 -0.010 RESID 392 (V): C 177.570 177.570 177.982 -0.412 RESID 392 (V): CA 66.831 66.831 66.712 0.119 RESID 392 (V): CB 30.742 30.742 31.645 -0.903 RESID 392 (V): H 8.519 8.519 7.977 0.542 RESID 393 (L): N 119.542 119.542 120.049 -0.507 RESID 393 (L): HA 4.136 4.136 4.042 0.094 RESID 393 (L): C 179.296 179.296 179.184 0.112 RESID 393 (L): CA 58.238 58.238 58.093 0.145 RESID 393 (L): CB 41.669 41.669 41.881 -0.212 RESID 393 (L): H 8.410 8.410 7.563 0.847 RESID 394 (L): N 118.953 118.953 120.061 -1.108 RESID 394 (L): HA 4.174 4.174 3.976 0.198 RESID 394 (L): C 178.823 178.823 178.288 0.535 RESID 394 (L): CA 58.238 58.238 58.177 0.061 RESID 394 (L): CB 41.664 41.664 41.780 -0.116 RESID 394 (L): H 8.830 8.830 8.009 0.821 RESID 395 (A): N 121.328 121.328 122.004 -0.676 RESID 395 (A): HA 3.967 3.967 3.973 -0.006 RESID 395 (A): C 179.065 179.065 179.434 -0.369 RESID 395 (A): CA 55.471 55.471 55.194 0.277 RESID 395 (A): CB 18.078 18.078 17.866 0.211 RESID 395 (A): H 8.770 8.770 7.805 0.965 RESID 396 (Y): N 117.335 117.335 119.800 -2.465 RESID 396 (Y): HA 4.131 4.131 4.170 -0.039 RESID 396 (Y): C 177.041 177.041 177.389 -0.348 RESID 396 (Y): CA 61.558 61.558 61.228 0.330 RESID 396 (Y): CB 38.405 38.405 38.632 -0.227 RESID 396 (Y): H 8.611 8.611 7.879 0.732 RESID 397 (F): N 116.158 116.158 120.725 -4.567 RESID 397 (F): HA 4.161 4.161 4.018 0.143 RESID 397 (F): C 177.487 177.487 177.379 0.108 RESID 397 (F): CA 61.749 61.749 62.294 -0.545 RESID 397 (F): CB 39.421 39.421 39.103 0.318 RESID 397 (F): H 8.702 8.702 8.252 0.450 RESID 398 (I): N 116.566 116.566 117.633 -1.067 RESID 398 (I): HA 4.033 4.033 3.785 0.248 RESID 398 (I): C 177.491 177.491 177.390 0.101 RESID 398 (I): CA 63.046 63.046 64.779 -1.734 RESID 398 (I): CB 37.316 37.316 37.901 -0.585 RESID 398 (I): H 8.688 8.688 8.162 0.526 RESID 399 (G): N 107.789 107.789 106.459 1.330 RESID 399 (G): CA 46.587 46.587 46.474 0.113 RESID 399 (G): H 8.232 8.232 7.537 0.695 RESID 400 (L): N 119.863 119.863 121.074 -1.211 RESID 400 (L): HA 4.268 4.268 3.912 0.356 RESID 400 (L): CA 55.997 55.997 55.976 0.021 RESID 400 (L): CB 35.420 35.420 41.315 -5.895 RESID 400 (L): H 8.082 8.082 7.565 0.517 RESID 401 (K): N 118.041 118.041 118.620 -0.579 RESID 401 (K): HA 4.136 4.136 4.061 0.075 RESID 401 (K): C 176.877 176.877 176.161 0.716 RESID 401 (K): CA 56.579 56.579 56.849 -0.271 RESID 401 (K): CB 32.049 32.049 32.811 -0.762 RESID 401 (K): H 7.931 7.931 7.410 0.521 RESID 402 (H): N 117.540 117.540 121.432 -3.892 RESID 402 (H): HA 4.523 4.523 4.226 0.297 RESID 402 (H): C 175.186 175.186 173.538 1.648 RESID 402 (H): CA 56.756 56.756 56.669 0.087 RESID 402 (H): CB 30.187 30.187 29.218 0.970 RESID 402 (H): H 8.067 8.067 8.644 -0.577 RESID 403 (H): N 120.071 120.071 124.372 -4.301 RESID 403 (H): CA 54.526 54.526 55.593 -1.067 RESID 403 (H): H 8.208 8.208 8.161 0.047 RESID 404 (H): HA 4.563 4.563 4.363 0.200 RESID 404 (H): C 174.946 174.946 174.965 -0.019 RESID 404 (H): CA 56.203 56.203 54.990 1.213 RESID 404 (H): CB 30.305 30.305 30.698 -0.393 RESID 405 (A): N 123.857 123.857 130.545 -6.688 RESID 405 (A): HA 4.321 4.321 4.206 0.115 RESID 405 (A): C 177.729 177.729 177.138 0.591 RESID 405 (A): CA 52.517 52.517 52.780 -0.263 RESID 405 (A): CB 18.939 18.939 18.815 0.124 RESID 405 (A): H 8.242 8.242 8.189 0.053 RESID 406 (G): N 107.153 107.153 107.096 0.057 RESID 406 (G): C 176.317 176.317 174.517 1.800 RESID 406 (G): CA 45.125 45.125 45.313 -0.188 RESID 406 (G): H 8.373 8.373 6.787 1.586 RESID 407 (Y): N 119.295 119.295 120.256 -0.961 RESID 407 (Y): HA 4.587 4.587 4.517 0.070 RESID 407 (Y): C 175.714 175.714 174.512 1.202 RESID 407 (Y): CA 57.875 57.875 57.904 -0.029 RESID 407 (Y): CB 38.831 38.831 39.716 -0.885 RESID 407 (Y): H 8.005 8.005 7.315 0.690 RESID 408 (E): N 121.193 121.193 122.038 -0.845 RESID 408 (E): HA 4.205 4.205 4.635 -0.430 RESID 408 (E): C 175.913 175.913 175.594 0.319 RESID 408 (E): CA 56.582 56.582 55.368 1.214 RESID 408 (E): CB 29.868 29.868 32.139 -2.271 RESID 408 (E): H 8.429 8.429 8.603 -0.174 RESID 409 (Q): N 119.975 119.975 120.607 -0.632 RESID 409 (Q): HA 4.266 4.266 4.637 -0.371 RESID 409 (Q): C 174.502 174.502 175.685 -1.183 RESID 409 (Q): CA 55.469 55.469 55.259 0.210 RESID 409 (Q): CB 29.418 29.418 29.531 -0.113 RESID 409 (Q): H 8.119 8.119 8.499 -0.380 N HA C CA CB H RESID 371 (D): -1.014 0.046 -0.029 -0.759 0.416 -0.003 RESID 372 (D): 1.038 0.054 -1.494 0.453 3.630 0.321 RESID 373 (D): -2.675 0.163 0.749 1.150 0.013 -0.369 RESID 374 (N): -4.747 0.054 -0.132 0.342 -0.490 -0.087 RESID 375 (F): 0.417 0.146 -0.295 -0.309 -0.501 -0.016 RESID 376 (L): -1.615 -0.420 ----- 3.188 ----- 0.522 RESID 378 (P): ----- -0.652 ----- 2.322 4.746 ----- RESID 379 (I): -1.473 0.239 -2.848 -8.120 1.792 -0.146 RESID 380 (A): -1.804 -0.033 ----- 3.288 -0.455 0.393 RESID 381 (V): ----- -0.096 0.296 1.150 -2.989 ----- RESID 382 (G): -0.419 ----- -0.964 0.258 ----- -0.119 RESID 383 (A): -1.821 -0.155 ----- 0.215 ----- 1.324 RESID 384 (A): -2.870 -0.079 -0.775 0.064 -0.096 0.340 RESID 385 (L): -2.670 0.043 -0.717 0.027 -0.652 0.594 RESID 386 (A): -1.361 -0.152 -0.775 -0.156 0.713 0.182 RESID 387 (G): -3.034 ----- -1.717 0.190 ----- 0.393 RESID 388 (V): -2.938 -0.066 -0.225 1.002 -1.105 0.718 RESID 389 (L): -2.314 -0.027 -0.246 -0.133 -1.145 0.257 RESID 390 (I): -1.437 0.002 -0.618 -0.097 -1.020 0.745 RESID 391 (L): -1.063 0.077 -0.406 0.000 -0.051 0.494 RESID 392 (V): -0.953 -0.010 -0.412 0.119 -0.903 0.542 RESID 393 (L): -0.507 0.094 0.112 0.145 -0.212 0.847 RESID 394 (L): -1.108 0.198 0.535 0.061 -0.116 0.821 RESID 395 (A): -0.676 -0.006 -0.369 0.277 0.211 0.965 RESID 396 (Y): -2.465 -0.039 -0.348 0.330 -0.227 0.732 RESID 397 (F): -4.567 0.143 0.108 -0.545 0.318 0.450 RESID 398 (I): -1.067 0.248 0.101 -1.734 -0.585 0.526 RESID 399 (G): 1.330 ----- ----- 0.113 ----- 0.695 RESID 400 (L): -1.211 0.356 ----- 0.021 -5.895 0.517 RESID 401 (K): -0.579 0.075 0.716 -0.271 -0.762 0.521 RESID 402 (H): -3.892 0.297 1.648 0.087 0.970 -0.577 RESID 403 (H): -4.301 ----- ----- -1.067 ----- 0.047 RESID 404 (H): ----- 0.200 -0.019 1.213 -0.393 ----- RESID 405 (A): -6.688 0.115 0.591 -0.263 0.124 0.053 RESID 406 (G): 0.057 ----- 1.800 -0.188 ----- 1.586 RESID 407 (Y): -0.961 0.070 1.202 -0.029 -0.885 0.690 RESID 408 (E): -0.845 -0.430 0.319 1.214 -2.271 -0.174 RESID 409 (Q): -0.632 -0.371 -1.183 0.210 -0.113 -0.380 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 36 Average Difference: 1.854 +/- 1.797 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 39 Average Difference: -0.030 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 32 Average Difference: 0.201 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.743 ppm Count: 39 Average Difference: -0.191 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 32 Average Difference: 0.246 +/- 1.752 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 36 Average Difference: -0.383 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.711 -6.040 RESID 370 (A): HA 4.381 4.381 4.173 0.208 RESID 370 (A): C 177.611 177.611 177.020 0.591 RESID 370 (A): CA 57.681 57.681 52.939 4.742 RESID 370 (A): CB 18.519 18.519 18.861 -0.342 RESID 370 (A): H 8.327 8.327 8.198 0.129 RESID 371 (D): N 117.937 117.937 121.344 -3.407 RESID 371 (D): HA 4.591 4.591 4.559 0.032 RESID 371 (D): C 176.270 176.270 176.971 -0.701 RESID 371 (D): CA 54.559 54.559 56.460 -1.901 RESID 371 (D): CB 40.794 40.794 40.660 0.134 RESID 371 (D): H 8.312 8.312 9.057 -0.745 RESID 372 (D): N 120.265 120.265 118.502 1.763 RESID 372 (D): HA 4.592 4.592 4.241 0.351 RESID 372 (D): C 174.015 174.015 175.324 -1.309 RESID 372 (D): CA 54.394 54.394 54.870 -0.476 RESID 372 (D): CB 45.143 45.143 41.149 3.994 RESID 372 (D): H 8.162 8.162 8.039 0.123 RESID 373 (D): N 119.394 119.394 117.215 2.179 RESID 373 (D): HA 4.558 4.558 3.906 0.652 RESID 373 (D): C 176.197 176.197 174.461 1.736 RESID 373 (D): CA 54.544 54.544 54.905 -0.361 RESID 373 (D): CB 40.791 40.791 40.271 0.520 RESID 373 (D): H 8.024 8.024 8.330 -0.306 RESID 374 (N): N 118.531 118.531 117.091 1.440 RESID 374 (N): HA 4.695 4.695 4.671 0.024 RESID 374 (N): C 175.428 175.428 174.974 0.454 RESID 374 (N): CA 53.259 53.259 53.064 0.195 RESID 374 (N): CB 38.615 38.615 37.877 0.738 RESID 374 (N): H 8.272 8.272 8.097 0.175 RESID 375 (F): N 119.764 119.764 123.947 -4.183 RESID 375 (F): HA 4.591 4.591 4.393 0.198 RESID 375 (F): C 175.310 175.310 176.013 -0.703 RESID 375 (F): CA 58.059 58.059 58.145 -0.087 RESID 375 (F): CB 38.998 38.998 38.903 0.096 RESID 375 (F): H 8.505 8.505 8.145 0.360 RESID 376 (L): N 120.273 120.273 120.856 -0.583 RESID 376 (L): HA 4.074 4.074 4.443 -0.369 RESID 376 (L): CA 57.128 57.128 54.327 2.801 RESID 376 (L): H 8.066 8.066 8.228 -0.162 RESID 378 (P): HA 3.754 3.754 4.545 -0.791 RESID 378 (P): CA 64.752 64.752 62.790 1.962 RESID 378 (P): CB 37.219 37.219 32.670 4.549 RESID 379 (I): N 122.003 122.003 124.022 -2.019 RESID 379 (I): HA 3.945 3.945 3.684 0.261 RESID 379 (I): C 175.348 175.348 177.926 -2.578 RESID 379 (I): CA 55.286 55.286 64.653 -9.367 RESID 379 (I): CB 38.743 38.743 37.915 0.828 RESID 379 (I): H 8.478 8.478 8.690 -0.212 RESID 380 (A): N 119.873 119.873 121.476 -1.603 RESID 380 (A): HA 3.909 3.909 3.984 -0.075 RESID 380 (A): CA 57.880 57.880 54.730 3.150 RESID 380 (A): CB 17.360 17.360 17.860 -0.500 RESID 380 (A): H 8.473 8.473 8.111 0.362 RESID 381 (V): HA 3.561 3.561 3.759 -0.198 RESID 381 (V): C 177.692 177.692 177.683 0.009 RESID 381 (V): CA 66.521 66.521 64.900 1.621 RESID 381 (V): CB 28.496 28.496 31.233 -2.737 RESID 382 (G): N 106.163 106.163 106.832 -0.669 RESID 382 (G): C 174.260 174.260 175.242 -0.982 RESID 382 (G): CA 47.509 47.509 47.275 0.234 RESID 382 (G): H 8.501 8.501 8.709 -0.208 RESID 383 (A): N 122.404 122.404 124.291 -1.887 RESID 383 (A): HA 3.946 3.946 4.092 -0.146 RESID 383 (A): CA 54.931 54.931 54.813 0.117 RESID 383 (A): H 8.784 8.784 7.463 1.321 RESID 384 (A): N 119.037 119.037 121.746 -2.709 RESID 384 (A): HA 3.942 3.942 4.038 -0.096 RESID 384 (A): C 178.912 178.912 179.681 -0.769 RESID 384 (A): CA 55.077 55.077 54.968 0.110 RESID 384 (A): CB 18.082 18.082 18.204 -0.122 RESID 384 (A): H 8.171 8.171 7.627 0.544 RESID 385 (L): N 116.492 116.492 119.248 -2.756 RESID 385 (L): HA 3.993 3.993 3.950 0.043 RESID 385 (L): C 178.259 178.259 178.965 -0.706 RESID 385 (L): CA 57.691 57.691 57.659 0.032 RESID 385 (L): CB 41.228 41.228 41.881 -0.653 RESID 385 (L): H 8.343 8.343 7.762 0.581 RESID 386 (A): N 119.969 119.969 121.317 -1.348 RESID 386 (A): HA 3.881 3.881 4.033 -0.152 RESID 386 (A): C 179.027 179.027 179.801 -0.774 RESID 386 (A): CA 55.122 55.122 55.331 -0.209 RESID 386 (A): CB 18.667 18.667 17.948 0.720 RESID 386 (A): H 8.461 8.461 8.521 -0.060 RESID 387 (G): N 104.018 104.018 107.101 -3.083 RESID 387 (G): C 174.500 174.500 176.210 -1.710 RESID 387 (G): CA 47.165 47.165 47.150 0.015 RESID 387 (G): H 8.571 8.571 8.065 0.506 RESID 388 (V): N 120.295 120.295 123.190 -2.895 RESID 388 (V): HA 3.554 3.554 3.740 -0.186 RESID 388 (V): C 177.125 177.125 177.841 -0.716 RESID 388 (V): CA 66.945 66.945 65.777 1.168 RESID 388 (V): CB 30.743 30.743 31.573 -0.830 RESID 388 (V): H 8.325 8.325 7.654 0.671 RESID 389 (L): N 118.818 118.818 120.382 -1.564 RESID 389 (L): HA 3.942 3.942 3.934 0.008 RESID 389 (L): C 178.424 178.424 179.111 -0.687 RESID 389 (L): CA 58.238 58.238 58.463 -0.225 RESID 389 (L): CB 40.931 40.931 41.843 -0.912 RESID 389 (L): H 8.247 8.247 7.986 0.261 RESID 390 (I): N 117.723 117.723 119.362 -1.639 RESID 390 (I): HA 3.627 3.627 3.629 -0.002 RESID 390 (I): C 177.288 177.288 177.947 -0.659 RESID 390 (I): CA 65.291 65.291 65.420 -0.129 RESID 390 (I): CB 36.863 36.863 37.857 -0.994 RESID 390 (I): H 8.391 8.391 7.756 0.635 RESID 391 (L): N 119.305 119.305 120.298 -0.993 RESID 391 (L): HA 4.008 4.008 3.933 0.075 RESID 391 (L): C 178.661 178.661 179.076 -0.415 RESID 391 (L): CA 58.430 58.430 58.432 -0.002 RESID 391 (L): CB 41.660 41.660 41.712 -0.052 RESID 391 (L): H 8.125 8.125 7.910 0.215 RESID 392 (V): N 118.053 118.053 119.041 -0.988 RESID 392 (V): HA 3.591 3.591 3.605 -0.014 RESID 392 (V): C 177.570 177.570 177.990 -0.420 RESID 392 (V): CA 66.831 66.831 66.711 0.120 RESID 392 (V): CB 30.742 30.742 31.680 -0.938 RESID 392 (V): H 8.519 8.519 7.892 0.627 RESID 393 (L): N 119.542 119.542 120.105 -0.563 RESID 393 (L): HA 4.136 4.136 4.044 0.092 RESID 393 (L): C 179.296 179.296 179.179 0.117 RESID 393 (L): CA 58.238 58.238 58.128 0.110 RESID 393 (L): CB 41.669 41.669 41.878 -0.209 RESID 393 (L): H 8.410 8.410 7.598 0.812 RESID 394 (L): N 118.953 118.953 120.069 -1.116 RESID 394 (L): HA 4.174 4.174 3.968 0.206 RESID 394 (L): C 178.823 178.823 178.276 0.547 RESID 394 (L): CA 58.238 58.238 58.186 0.052 RESID 394 (L): CB 41.664 41.664 41.774 -0.110 RESID 394 (L): H 8.830 8.830 8.054 0.776 RESID 395 (A): N 121.328 121.328 121.958 -0.630 RESID 395 (A): HA 3.967 3.967 3.983 -0.016 RESID 395 (A): C 179.065 179.065 179.453 -0.388 RESID 395 (A): CA 55.471 55.471 55.175 0.296 RESID 395 (A): CB 18.078 18.078 17.893 0.185 RESID 395 (A): H 8.770 8.770 7.762 1.008 RESID 396 (Y): N 117.335 117.335 119.808 -2.473 RESID 396 (Y): HA 4.131 4.131 4.174 -0.043 RESID 396 (Y): C 177.041 177.041 177.385 -0.344 RESID 396 (Y): CA 61.558 61.558 61.102 0.456 RESID 396 (Y): CB 38.405 38.405 38.627 -0.222 RESID 396 (Y): H 8.611 8.611 7.886 0.725 RESID 397 (F): N 116.158 116.158 120.674 -4.516 RESID 397 (F): HA 4.161 4.161 3.996 0.165 RESID 397 (F): C 177.487 177.487 177.363 0.124 RESID 397 (F): CA 61.749 61.749 62.283 -0.534 RESID 397 (F): CB 39.421 39.421 39.098 0.323 RESID 397 (F): H 8.702 8.702 8.271 0.431 RESID 398 (I): N 116.566 116.566 117.552 -0.986 RESID 398 (I): HA 4.033 4.033 3.721 0.312 RESID 398 (I): C 177.491 177.491 177.232 0.259 RESID 398 (I): CA 63.046 63.046 64.862 -1.816 RESID 398 (I): CB 37.316 37.316 37.897 -0.581 RESID 398 (I): H 8.688 8.688 8.024 0.664 RESID 399 (G): N 107.789 107.789 106.547 1.242 RESID 399 (G): CA 46.587 46.587 46.356 0.231 RESID 399 (G): H 8.232 8.232 7.501 0.731 RESID 400 (L): N 119.863 119.863 120.469 -0.606 RESID 400 (L): HA 4.268 4.268 3.836 0.432 RESID 400 (L): CA 55.997 55.997 56.671 -0.674 RESID 400 (L): CB 35.420 35.420 42.031 -6.611 RESID 400 (L): H 8.082 8.082 7.415 0.667 RESID 401 (K): N 118.041 118.041 117.999 0.042 RESID 401 (K): HA 4.136 4.136 4.225 -0.089 RESID 401 (K): C 176.877 176.877 175.010 1.867 RESID 401 (K): CA 56.579 56.579 56.155 0.424 RESID 401 (K): CB 32.049 32.049 33.032 -0.983 RESID 401 (K): H 7.931 7.931 7.298 0.633 RESID 402 (H): N 117.540 117.540 121.125 -3.585 RESID 402 (H): HA 4.523 4.523 4.599 -0.076 RESID 402 (H): C 175.186 175.186 173.818 1.368 RESID 402 (H): CA 56.756 56.756 55.099 1.657 RESID 402 (H): CB 30.187 30.187 32.250 -2.063 RESID 402 (H): H 8.067 8.067 8.186 -0.119 RESID 403 (H): N 120.071 120.071 121.815 -1.744 RESID 403 (H): CA 54.526 54.526 55.878 -1.352 RESID 403 (H): H 8.208 8.208 8.003 0.205 RESID 404 (H): HA 4.563 4.563 4.780 -0.217 RESID 404 (H): C 174.946 174.946 176.142 -1.196 RESID 404 (H): CA 56.203 56.203 56.147 0.056 RESID 404 (H): CB 30.305 30.305 31.279 -0.974 RESID 405 (A): N 123.857 123.857 128.015 -4.158 RESID 405 (A): HA 4.321 4.321 4.332 -0.011 RESID 405 (A): C 177.729 177.729 177.900 -0.171 RESID 405 (A): CA 52.517 52.517 53.140 -0.623 RESID 405 (A): CB 18.939 18.939 19.088 -0.149 RESID 405 (A): H 8.242 8.242 8.730 -0.488 RESID 406 (G): N 107.153 107.153 107.057 0.096 RESID 406 (G): C 176.317 176.317 174.694 1.623 RESID 406 (G): CA 45.125 45.125 45.395 -0.270 RESID 406 (G): H 8.373 8.373 8.504 -0.131 RESID 407 (Y): N 119.295 119.295 119.661 -0.366 RESID 407 (Y): HA 4.587 4.587 4.587 0.000 RESID 407 (Y): C 175.714 175.714 174.819 0.895 RESID 407 (Y): CA 57.875 57.875 56.548 1.327 RESID 407 (Y): CB 38.831 38.831 40.000 -1.169 RESID 407 (Y): H 8.005 8.005 7.468 0.537 RESID 408 (E): N 121.193 121.193 124.237 -3.044 RESID 408 (E): HA 4.205 4.205 4.239 -0.034 RESID 408 (E): C 175.913 175.913 175.849 0.064 RESID 408 (E): CA 56.582 56.582 56.850 -0.268 RESID 408 (E): CB 29.868 29.868 29.708 0.160 RESID 408 (E): H 8.429 8.429 8.694 -0.265 RESID 409 (Q): N 119.975 119.975 123.397 -3.422 RESID 409 (Q): HA 4.266 4.266 4.589 -0.323 RESID 409 (Q): C 174.502 174.502 175.276 -0.774 RESID 409 (Q): CA 55.469 55.469 54.714 0.755 RESID 409 (Q): CB 29.418 29.418 29.912 -0.494 RESID 409 (Q): H 8.119 8.119 8.570 -0.451 N HA C CA CB H RESID 371 (D): -3.407 0.032 -0.701 -1.901 0.134 -0.745 RESID 372 (D): 1.763 0.351 -1.309 -0.476 3.994 0.123 RESID 373 (D): 2.179 0.652 1.736 -0.361 0.520 -0.306 RESID 374 (N): 1.440 0.024 0.454 0.195 0.738 0.175 RESID 375 (F): -4.183 0.198 -0.703 -0.087 0.096 0.360 RESID 376 (L): -0.583 -0.369 ----- 2.801 ----- -0.162 RESID 378 (P): ----- -0.791 ----- 1.962 4.549 ----- RESID 379 (I): -2.019 0.261 -2.578 -9.367 0.828 -0.212 RESID 380 (A): -1.603 -0.075 ----- 3.150 -0.500 0.362 RESID 381 (V): ----- -0.198 0.009 1.621 -2.737 ----- RESID 382 (G): -0.669 ----- -0.982 0.234 ----- -0.208 RESID 383 (A): -1.887 -0.146 ----- 0.117 ----- 1.321 RESID 384 (A): -2.709 -0.096 -0.769 0.110 -0.122 0.544 RESID 385 (L): -2.756 0.043 -0.706 0.032 -0.653 0.581 RESID 386 (A): -1.348 -0.152 -0.774 -0.209 0.720 -0.060 RESID 387 (G): -3.083 ----- -1.710 0.015 ----- 0.506 RESID 388 (V): -2.895 -0.186 -0.716 1.168 -0.830 0.671 RESID 389 (L): -1.564 0.008 -0.687 -0.225 -0.912 0.261 RESID 390 (I): -1.639 -0.002 -0.659 -0.129 -0.994 0.635 RESID 391 (L): -0.993 0.075 -0.415 -0.002 -0.052 0.215 RESID 392 (V): -0.988 -0.014 -0.420 0.120 -0.938 0.627 RESID 393 (L): -0.563 0.092 0.117 0.110 -0.209 0.812 RESID 394 (L): -1.116 0.206 0.547 0.052 -0.110 0.776 RESID 395 (A): -0.630 -0.016 -0.388 0.296 0.185 1.008 RESID 396 (Y): -2.473 -0.043 -0.344 0.456 -0.222 0.725 RESID 397 (F): -4.516 0.165 0.124 -0.534 0.323 0.431 RESID 398 (I): -0.986 0.312 0.259 -1.816 -0.581 0.664 RESID 399 (G): 1.242 ----- ----- 0.231 ----- 0.731 RESID 400 (L): -0.606 0.432 ----- -0.674 -6.611 0.667 RESID 401 (K): 0.042 -0.089 1.867 0.424 -0.983 0.633 RESID 402 (H): -3.585 -0.076 1.368 1.657 -2.063 -0.119 RESID 403 (H): -1.744 ----- ----- -1.352 ----- 0.205 RESID 404 (H): ----- -0.217 -1.196 0.056 -0.974 ----- RESID 405 (A): -4.158 -0.011 -0.171 -0.623 -0.149 -0.488 RESID 406 (G): 0.096 ----- 1.623 -0.270 ----- -0.131 RESID 407 (Y): -0.366 0.000 0.895 1.327 -1.169 0.537 RESID 408 (E): -3.044 -0.034 0.064 -0.268 0.160 -0.265 RESID 409 (Q): -3.422 -0.323 -0.774 0.755 -0.494 -0.451 DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 36 Average Difference: 1.634 +/- 1.835 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 39 Average Difference: -0.018 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 32 Average Difference: 0.198 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 39 Average Difference: -0.086 +/- 1.999 ppm DATA CS_STAT_INFO CB RMS: 1.790 ppm Count: 32 Average Difference: 0.294 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 36 Average Difference: -0.293 +/- 0.468 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 125.539 -6.868 RESID 370 (A): HA 4.381 4.381 4.409 -0.028 RESID 370 (A): C 177.611 177.611 176.629 0.982 RESID 370 (A): CA 57.681 57.681 51.638 6.043 RESID 370 (A): CB 18.519 18.519 20.462 -1.943 RESID 370 (A): H 8.327 8.327 8.201 0.126 RESID 371 (D): N 117.937 117.937 120.175 -2.238 RESID 371 (D): HA 4.591 4.591 4.434 0.157 RESID 371 (D): C 176.270 176.270 176.648 -0.378 RESID 371 (D): CA 54.559 54.559 55.986 -1.427 RESID 371 (D): CB 40.794 40.794 41.133 -0.339 RESID 371 (D): H 8.312 8.312 8.326 -0.014 RESID 372 (D): N 120.265 120.265 118.505 1.760 RESID 372 (D): HA 4.592 4.592 4.400 0.192 RESID 372 (D): C 174.015 174.015 176.015 -2.000 RESID 372 (D): CA 54.394 54.394 55.051 -0.657 RESID 372 (D): CB 45.143 45.143 41.030 4.113 RESID 372 (D): H 8.162 8.162 7.915 0.247 RESID 373 (D): N 119.394 119.394 117.285 2.109 RESID 373 (D): HA 4.558 4.558 4.003 0.555 RESID 373 (D): C 176.197 176.197 174.161 2.036 RESID 373 (D): CA 54.544 54.544 54.014 0.530 RESID 373 (D): CB 40.791 40.791 39.466 1.325 RESID 373 (D): H 8.024 8.024 8.207 -0.183 RESID 374 (N): N 118.531 118.531 116.401 2.130 RESID 374 (N): HA 4.695 4.695 4.341 0.354 RESID 374 (N): C 175.428 175.428 175.015 0.413 RESID 374 (N): CA 53.259 53.259 53.039 0.219 RESID 374 (N): CB 38.615 38.615 38.008 0.607 RESID 374 (N): H 8.272 8.272 7.793 0.479 RESID 375 (F): N 119.764 119.764 125.943 -6.179 RESID 375 (F): HA 4.591 4.591 4.608 -0.017 RESID 375 (F): C 175.310 175.310 175.518 -0.208 RESID 375 (F): CA 58.059 58.059 57.588 0.471 RESID 375 (F): CB 38.998 38.998 37.594 1.404 RESID 375 (F): H 8.505 8.505 8.638 -0.133 RESID 376 (L): N 120.273 120.273 122.950 -2.677 RESID 376 (L): HA 4.074 4.074 4.252 -0.178 RESID 376 (L): CA 57.128 57.128 56.799 0.329 RESID 376 (L): H 8.066 8.066 8.006 0.060 RESID 378 (P): HA 3.754 3.754 4.484 -0.730 RESID 378 (P): CA 64.752 64.752 63.297 1.455 RESID 378 (P): CB 37.219 37.219 32.412 4.807 RESID 379 (I): N 122.003 122.003 123.379 -1.376 RESID 379 (I): HA 3.945 3.945 3.703 0.242 RESID 379 (I): C 175.348 175.348 177.556 -2.208 RESID 379 (I): CA 55.286 55.286 63.785 -8.499 RESID 379 (I): CB 38.743 38.743 37.739 1.004 RESID 379 (I): H 8.478 8.478 8.422 0.056 RESID 380 (A): N 119.873 119.873 122.314 -2.441 RESID 380 (A): HA 3.909 3.909 3.832 0.077 RESID 380 (A): CA 57.880 57.880 54.458 3.422 RESID 380 (A): CB 17.360 17.360 16.553 0.807 RESID 380 (A): H 8.473 8.473 8.313 0.160 RESID 381 (V): HA 3.561 3.561 3.636 -0.075 RESID 381 (V): C 177.692 177.692 177.325 0.367 RESID 381 (V): CA 66.521 66.521 65.392 1.129 RESID 381 (V): CB 28.496 28.496 31.701 -3.205 RESID 382 (G): N 106.163 106.163 106.810 -0.647 RESID 382 (G): C 174.260 174.260 175.168 -0.908 RESID 382 (G): CA 47.509 47.509 47.403 0.106 RESID 382 (G): H 8.501 8.501 8.739 -0.238 RESID 383 (A): N 122.404 122.404 124.068 -1.664 RESID 383 (A): HA 3.946 3.946 4.065 -0.119 RESID 383 (A): CA 54.931 54.931 54.639 0.292 RESID 383 (A): H 8.784 8.784 7.452 1.332 RESID 384 (A): N 119.037 119.037 121.829 -2.792 RESID 384 (A): HA 3.942 3.942 4.023 -0.081 RESID 384 (A): C 178.912 178.912 179.727 -0.815 RESID 384 (A): CA 55.077 55.077 54.926 0.151 RESID 384 (A): CB 18.082 18.082 18.249 -0.167 RESID 384 (A): H 8.171 8.171 7.556 0.615 RESID 385 (L): N 116.492 116.492 119.116 -2.624 RESID 385 (L): HA 3.993 3.993 3.942 0.051 RESID 385 (L): C 178.259 178.259 178.935 -0.676 RESID 385 (L): CA 57.691 57.691 57.651 0.040 RESID 385 (L): CB 41.228 41.228 41.870 -0.642 RESID 385 (L): H 8.343 8.343 7.982 0.361 RESID 386 (A): N 119.969 119.969 121.302 -1.333 RESID 386 (A): HA 3.881 3.881 4.009 -0.128 RESID 386 (A): C 179.027 179.027 179.809 -0.782 RESID 386 (A): CA 55.122 55.122 55.258 -0.135 RESID 386 (A): CB 18.667 18.667 17.972 0.695 RESID 386 (A): H 8.461 8.461 8.088 0.373 RESID 387 (G): N 104.018 104.018 106.708 -2.690 RESID 387 (G): C 174.500 174.500 176.255 -1.755 RESID 387 (G): CA 47.165 47.165 47.050 0.115 RESID 387 (G): H 8.571 8.571 8.022 0.549 RESID 388 (V): N 120.295 120.295 123.028 -2.733 RESID 388 (V): HA 3.554 3.554 3.692 -0.138 RESID 388 (V): C 177.125 177.125 177.884 -0.759 RESID 388 (V): CA 66.945 66.945 66.197 0.748 RESID 388 (V): CB 30.743 30.743 31.379 -0.636 RESID 388 (V): H 8.325 8.325 7.498 0.827 RESID 389 (L): N 118.818 118.818 120.541 -1.723 RESID 389 (L): HA 3.942 3.942 3.970 -0.028 RESID 389 (L): C 178.424 178.424 179.369 -0.945 RESID 389 (L): CA 58.238 58.238 58.187 0.051 RESID 389 (L): CB 40.931 40.931 41.789 -0.859 RESID 389 (L): H 8.247 8.247 7.718 0.529 RESID 390 (I): N 117.723 117.723 119.486 -1.763 RESID 390 (I): HA 3.627 3.627 3.725 -0.098 RESID 390 (I): C 177.288 177.288 178.267 -0.979 RESID 390 (I): CA 65.291 65.291 64.031 1.260 RESID 390 (I): CB 36.863 36.863 36.833 0.030 RESID 390 (I): H 8.391 8.391 7.535 0.856 RESID 391 (L): N 119.305 119.305 120.277 -0.972 RESID 391 (L): HA 4.008 4.008 3.949 0.059 RESID 391 (L): C 178.661 178.661 179.232 -0.571 RESID 391 (L): CA 58.430 58.430 58.532 -0.102 RESID 391 (L): CB 41.660 41.660 41.733 -0.073 RESID 391 (L): H 8.125 8.125 7.760 0.365 RESID 392 (V): N 118.053 118.053 119.178 -1.125 RESID 392 (V): HA 3.591 3.591 3.597 -0.006 RESID 392 (V): C 177.570 177.570 177.970 -0.400 RESID 392 (V): CA 66.831 66.831 66.725 0.106 RESID 392 (V): CB 30.742 30.742 31.660 -0.918 RESID 392 (V): H 8.519 8.519 7.738 0.781 RESID 393 (L): N 119.542 119.542 120.096 -0.554 RESID 393 (L): HA 4.136 4.136 4.043 0.093 RESID 393 (L): C 179.296 179.296 179.158 0.138 RESID 393 (L): CA 58.238 58.238 58.146 0.092 RESID 393 (L): CB 41.669 41.669 41.860 -0.191 RESID 393 (L): H 8.410 8.410 7.745 0.665 RESID 394 (L): N 118.953 118.953 120.054 -1.101 RESID 394 (L): HA 4.174 4.174 3.971 0.203 RESID 394 (L): C 178.823 178.823 178.274 0.549 RESID 394 (L): CA 58.238 58.238 58.166 0.072 RESID 394 (L): CB 41.664 41.664 41.780 -0.116 RESID 394 (L): H 8.830 8.830 7.954 0.876 RESID 395 (A): N 121.328 121.328 121.944 -0.616 RESID 395 (A): HA 3.967 3.967 3.967 -0.000 RESID 395 (A): C 179.065 179.065 179.426 -0.361 RESID 395 (A): CA 55.471 55.471 55.173 0.298 RESID 395 (A): CB 18.078 18.078 17.864 0.213 RESID 395 (A): H 8.770 8.770 7.684 1.086 RESID 396 (Y): N 117.335 117.335 119.819 -2.484 RESID 396 (Y): HA 4.131 4.131 4.157 -0.026 RESID 396 (Y): C 177.041 177.041 177.360 -0.319 RESID 396 (Y): CA 61.558 61.558 61.119 0.439 RESID 396 (Y): CB 38.405 38.405 38.558 -0.153 RESID 396 (Y): H 8.611 8.611 7.874 0.737 RESID 397 (F): N 116.158 116.158 120.618 -4.460 RESID 397 (F): HA 4.161 4.161 3.978 0.183 RESID 397 (F): C 177.487 177.487 177.366 0.121 RESID 397 (F): CA 61.749 61.749 62.281 -0.532 RESID 397 (F): CB 39.421 39.421 39.065 0.356 RESID 397 (F): H 8.702 8.702 8.153 0.549 RESID 398 (I): N 116.566 116.566 118.728 -2.162 RESID 398 (I): HA 4.033 4.033 3.747 0.286 RESID 398 (I): C 177.491 177.491 177.966 -0.475 RESID 398 (I): CA 63.046 63.046 64.492 -1.446 RESID 398 (I): CB 37.316 37.316 37.763 -0.447 RESID 398 (I): H 8.688 8.688 8.081 0.607 RESID 399 (G): N 107.789 107.789 107.994 -0.205 RESID 399 (G): CA 46.587 46.587 46.558 0.029 RESID 399 (G): H 8.232 8.232 7.615 0.617 RESID 400 (L): N 119.863 119.863 121.134 -1.271 RESID 400 (L): HA 4.268 4.268 3.918 0.350 RESID 400 (L): CA 55.997 55.997 56.267 -0.270 RESID 400 (L): CB 35.420 35.420 41.576 -6.156 RESID 400 (L): H 8.082 8.082 7.521 0.560 RESID 401 (K): N 118.041 118.041 119.490 -1.449 RESID 401 (K): HA 4.136 4.136 4.090 0.046 RESID 401 (K): C 176.877 176.877 175.884 0.993 RESID 401 (K): CA 56.579 56.579 56.176 0.403 RESID 401 (K): CB 32.049 32.049 33.001 -0.952 RESID 401 (K): H 7.931 7.931 7.327 0.604 RESID 402 (H): N 117.540 117.540 121.748 -4.208 RESID 402 (H): HA 4.523 4.523 4.526 -0.003 RESID 402 (H): C 175.186 175.186 174.585 0.601 RESID 402 (H): CA 56.756 56.756 55.813 0.943 RESID 402 (H): CB 30.187 30.187 30.216 -0.029 RESID 402 (H): H 8.067 8.067 8.350 -0.283 RESID 403 (H): N 120.071 120.071 122.441 -2.370 RESID 403 (H): CA 54.526 54.526 55.806 -1.280 RESID 403 (H): H 8.208 8.208 8.494 -0.286 RESID 404 (H): HA 4.563 4.563 4.595 -0.032 RESID 404 (H): C 174.946 174.946 175.906 -0.960 RESID 404 (H): CA 56.203 56.203 56.496 -0.293 RESID 404 (H): CB 30.305 30.305 30.465 -0.160 RESID 405 (A): N 123.857 123.857 128.022 -4.165 RESID 405 (A): HA 4.321 4.321 4.360 -0.039 RESID 405 (A): C 177.729 177.729 177.928 -0.199 RESID 405 (A): CA 52.517 52.517 53.198 -0.681 RESID 405 (A): CB 18.939 18.939 19.158 -0.219 RESID 405 (A): H 8.242 8.242 8.675 -0.433 RESID 406 (G): N 107.153 107.153 107.342 -0.189 RESID 406 (G): C 176.317 176.317 174.591 1.726 RESID 406 (G): CA 45.125 45.125 45.495 -0.370 RESID 406 (G): H 8.373 8.373 8.522 -0.149 RESID 407 (Y): N 119.295 119.295 119.536 -0.241 RESID 407 (Y): HA 4.587 4.587 4.615 -0.028 RESID 407 (Y): C 175.714 175.714 174.779 0.935 RESID 407 (Y): CA 57.875 57.875 56.422 1.453 RESID 407 (Y): CB 38.831 38.831 40.367 -1.536 RESID 407 (Y): H 8.005 8.005 7.494 0.511 RESID 408 (E): N 121.193 121.193 123.948 -2.755 RESID 408 (E): HA 4.205 4.205 4.316 -0.111 RESID 408 (E): C 175.913 175.913 176.187 -0.274 RESID 408 (E): CA 56.582 56.582 56.252 0.330 RESID 408 (E): CB 29.868 29.868 29.992 -0.124 RESID 408 (E): H 8.429 8.429 8.672 -0.243 RESID 409 (Q): N 119.975 119.975 123.024 -3.049 RESID 409 (Q): HA 4.266 4.266 3.677 0.589 RESID 409 (Q): C 174.502 174.502 175.711 -1.209 RESID 409 (Q): CA 55.469 55.469 55.464 0.005 RESID 409 (Q): CB 29.418 29.418 28.644 0.774 RESID 409 (Q): H 8.119 8.119 8.413 -0.294 N HA C CA CB H RESID 371 (D): -2.238 0.157 -0.378 -1.427 -0.339 -0.014 RESID 372 (D): 1.760 0.192 -2.000 -0.657 4.113 0.247 RESID 373 (D): 2.109 0.555 2.036 0.530 1.325 -0.183 RESID 374 (N): 2.130 0.354 0.413 0.219 0.607 0.479 RESID 375 (F): -6.179 -0.017 -0.208 0.471 1.404 -0.133 RESID 376 (L): -2.677 -0.178 ----- 0.329 ----- 0.060 RESID 378 (P): ----- -0.730 ----- 1.455 4.807 ----- RESID 379 (I): -1.376 0.242 -2.208 -8.499 1.004 0.056 RESID 380 (A): -2.441 0.077 ----- 3.422 0.807 0.160 RESID 381 (V): ----- -0.075 0.367 1.129 -3.205 ----- RESID 382 (G): -0.647 ----- -0.908 0.106 ----- -0.238 RESID 383 (A): -1.664 -0.119 ----- 0.292 ----- 1.332 RESID 384 (A): -2.792 -0.081 -0.815 0.151 -0.167 0.615 RESID 385 (L): -2.624 0.051 -0.676 0.040 -0.642 0.361 RESID 386 (A): -1.333 -0.128 -0.782 -0.135 0.695 0.373 RESID 387 (G): -2.690 ----- -1.755 0.115 ----- 0.549 RESID 388 (V): -2.733 -0.138 -0.759 0.748 -0.636 0.827 RESID 389 (L): -1.723 -0.028 -0.945 0.051 -0.859 0.529 RESID 390 (I): -1.763 -0.098 -0.979 1.260 0.030 0.856 RESID 391 (L): -0.972 0.059 -0.571 -0.102 -0.073 0.365 RESID 392 (V): -1.125 -0.006 -0.400 0.106 -0.918 0.781 RESID 393 (L): -0.554 0.093 0.138 0.092 -0.191 0.665 RESID 394 (L): -1.101 0.203 0.549 0.072 -0.116 0.876 RESID 395 (A): -0.616 -0.000 -0.361 0.298 0.213 1.086 RESID 396 (Y): -2.484 -0.026 -0.319 0.439 -0.153 0.737 RESID 397 (F): -4.460 0.183 0.121 -0.532 0.356 0.549 RESID 398 (I): -2.162 0.286 -0.475 -1.446 -0.447 0.607 RESID 399 (G): -0.205 ----- ----- 0.029 ----- 0.617 RESID 400 (L): -1.271 0.350 ----- -0.270 -6.156 0.560 RESID 401 (K): -1.449 0.046 0.993 0.403 -0.952 0.604 RESID 402 (H): -4.208 -0.003 0.601 0.943 -0.029 -0.283 RESID 403 (H): -2.370 ----- ----- -1.280 ----- -0.286 RESID 404 (H): ----- -0.032 -0.960 -0.293 -0.160 ----- RESID 405 (A): -4.165 -0.039 -0.199 -0.681 -0.219 -0.433 RESID 406 (G): -0.189 ----- 1.726 -0.370 ----- -0.149 RESID 407 (Y): -0.241 -0.028 0.935 1.453 -1.536 0.511 RESID 408 (E): -2.755 -0.111 -0.274 0.330 -0.124 -0.243 RESID 409 (Q): -3.049 0.589 -1.209 0.005 0.774 -0.294 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 36 Average Difference: 1.865 +/- 1.920 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 39 Average Difference: -0.057 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 32 Average Difference: 0.260 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.879 ppm Count: 39 Average Difference: -0.124 +/- 1.899 ppm DATA CS_STAT_INFO CB RMS: 1.813 ppm Count: 32 Average Difference: 0.085 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 36 Average Difference: -0.341 +/- 0.443 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 123.302 -4.631 RESID 370 (A): HA 4.381 4.381 4.477 -0.096 RESID 370 (A): C 177.611 177.611 175.327 2.284 RESID 370 (A): CA 57.681 57.681 51.545 6.136 RESID 370 (A): CB 18.519 18.519 20.311 -1.792 RESID 370 (A): H 8.327 8.327 8.250 0.077 RESID 371 (D): N 117.937 117.937 122.050 -4.113 RESID 371 (D): HA 4.591 4.591 4.663 -0.072 RESID 371 (D): C 176.270 176.270 175.015 1.255 RESID 371 (D): CA 54.559 54.559 53.898 0.661 RESID 371 (D): CB 40.794 40.794 41.623 -0.829 RESID 371 (D): H 8.312 8.312 8.309 0.003 RESID 372 (D): N 120.265 120.265 123.964 -3.699 RESID 372 (D): HA 4.592 4.592 4.649 -0.057 RESID 372 (D): C 174.015 174.015 176.561 -2.546 RESID 372 (D): CA 54.394 54.394 53.592 0.802 RESID 372 (D): CB 45.143 45.143 41.986 3.157 RESID 372 (D): H 8.162 8.162 8.520 -0.358 RESID 373 (D): N 119.394 119.394 124.502 -5.108 RESID 373 (D): HA 4.558 4.558 4.513 0.045 RESID 373 (D): C 176.197 176.197 176.369 -0.172 RESID 373 (D): CA 54.544 54.544 53.568 0.976 RESID 373 (D): CB 40.791 40.791 40.494 0.297 RESID 373 (D): H 8.024 8.024 8.537 -0.513 RESID 374 (N): N 118.531 118.531 119.452 -0.921 RESID 374 (N): HA 4.695 4.695 4.552 0.143 RESID 374 (N): C 175.428 175.428 175.296 0.132 RESID 374 (N): CA 53.259 53.259 53.054 0.205 RESID 374 (N): CB 38.615 38.615 38.893 -0.278 RESID 374 (N): H 8.272 8.272 7.746 0.526 RESID 375 (F): N 119.764 119.764 120.169 -0.405 RESID 375 (F): HA 4.591 4.591 4.277 0.314 RESID 375 (F): C 175.310 175.310 175.660 -0.350 RESID 375 (F): CA 58.059 58.059 58.614 -0.555 RESID 375 (F): CB 38.998 38.998 37.459 1.539 RESID 375 (F): H 8.505 8.505 8.390 0.115 RESID 376 (L): N 120.273 120.273 125.055 -4.782 RESID 376 (L): HA 4.074 4.074 4.432 -0.358 RESID 376 (L): CA 57.128 57.128 54.796 2.332 RESID 376 (L): H 8.066 8.066 8.230 -0.164 RESID 378 (P): HA 3.754 3.754 4.514 -0.760 RESID 378 (P): CA 64.752 64.752 62.597 2.155 RESID 378 (P): CB 37.219 37.219 32.721 4.498 RESID 379 (I): N 122.003 122.003 124.304 -2.301 RESID 379 (I): HA 3.945 3.945 3.678 0.267 RESID 379 (I): C 175.348 175.348 177.953 -2.605 RESID 379 (I): CA 55.286 55.286 64.739 -9.453 RESID 379 (I): CB 38.743 38.743 37.881 0.862 RESID 379 (I): H 8.478 8.478 8.557 -0.079 RESID 380 (A): N 119.873 119.873 121.596 -1.723 RESID 380 (A): HA 3.909 3.909 4.052 -0.143 RESID 380 (A): CA 57.880 57.880 54.795 3.085 RESID 380 (A): CB 17.360 17.360 17.523 -0.163 RESID 380 (A): H 8.473 8.473 8.426 0.047 RESID 381 (V): HA 3.561 3.561 3.695 -0.134 RESID 381 (V): C 177.692 177.692 178.041 -0.349 RESID 381 (V): CA 66.521 66.521 65.865 0.656 RESID 381 (V): CB 28.496 28.496 31.442 -2.946 RESID 382 (G): N 106.163 106.163 107.028 -0.865 RESID 382 (G): C 174.260 174.260 175.287 -1.027 RESID 382 (G): CA 47.509 47.509 47.211 0.298 RESID 382 (G): H 8.501 8.501 8.551 -0.050 RESID 383 (A): N 122.404 122.404 124.074 -1.670 RESID 383 (A): HA 3.946 3.946 4.099 -0.153 RESID 383 (A): CA 54.931 54.931 54.772 0.159 RESID 383 (A): H 8.784 8.784 7.508 1.276 RESID 384 (A): N 119.037 119.037 121.546 -2.509 RESID 384 (A): HA 3.942 3.942 4.054 -0.112 RESID 384 (A): C 178.912 178.912 179.454 -0.542 RESID 384 (A): CA 55.077 55.077 54.783 0.294 RESID 384 (A): CB 18.082 18.082 18.127 -0.045 RESID 384 (A): H 8.171 8.171 7.544 0.627 RESID 385 (L): N 116.492 116.492 119.653 -3.161 RESID 385 (L): HA 3.993 3.993 3.954 0.039 RESID 385 (L): C 178.259 178.259 178.545 -0.286 RESID 385 (L): CA 57.691 57.691 57.415 0.276 RESID 385 (L): CB 41.228 41.228 41.873 -0.645 RESID 385 (L): H 8.343 8.343 7.650 0.693 RESID 386 (A): N 119.969 119.969 120.533 -0.564 RESID 386 (A): HA 3.881 3.881 4.012 -0.131 RESID 386 (A): C 179.027 179.027 179.646 -0.619 RESID 386 (A): CA 55.122 55.122 55.118 0.004 RESID 386 (A): CB 18.667 18.667 17.980 0.687 RESID 386 (A): H 8.461 8.461 7.880 0.581 RESID 387 (G): N 104.018 104.018 107.103 -3.085 RESID 387 (G): C 174.500 174.500 176.137 -1.637 RESID 387 (G): CA 47.165 47.165 47.019 0.146 RESID 387 (G): H 8.571 8.571 7.737 0.834 RESID 388 (V): N 120.295 120.295 123.142 -2.847 RESID 388 (V): HA 3.554 3.554 3.559 -0.005 RESID 388 (V): C 177.125 177.125 177.721 -0.596 RESID 388 (V): CA 66.945 66.945 66.253 0.692 RESID 388 (V): CB 30.743 30.743 31.754 -1.011 RESID 388 (V): H 8.325 8.325 7.527 0.798 RESID 389 (L): N 118.818 118.818 120.395 -1.577 RESID 389 (L): HA 3.942 3.942 3.940 0.002 RESID 389 (L): C 178.424 178.424 179.117 -0.693 RESID 389 (L): CA 58.238 58.238 58.258 -0.021 RESID 389 (L): CB 40.931 40.931 41.896 -0.965 RESID 389 (L): H 8.247 8.247 7.530 0.717 RESID 390 (I): N 117.723 117.723 119.446 -1.723 RESID 390 (I): HA 3.627 3.627 3.621 0.006 RESID 390 (I): C 177.288 177.288 177.956 -0.668 RESID 390 (I): CA 65.291 65.291 65.470 -0.179 RESID 390 (I): CB 36.863 36.863 37.853 -0.990 RESID 390 (I): H 8.391 8.391 7.857 0.534 RESID 391 (L): N 119.305 119.305 120.324 -1.019 RESID 391 (L): HA 4.008 4.008 3.921 0.087 RESID 391 (L): C 178.661 178.661 179.061 -0.400 RESID 391 (L): CA 58.430 58.430 58.449 -0.019 RESID 391 (L): CB 41.660 41.660 41.677 -0.017 RESID 391 (L): H 8.125 8.125 8.072 0.053 RESID 392 (V): N 118.053 118.053 119.014 -0.961 RESID 392 (V): HA 3.591 3.591 3.593 -0.002 RESID 392 (V): C 177.570 177.570 177.976 -0.406 RESID 392 (V): CA 66.831 66.831 66.703 0.128 RESID 392 (V): CB 30.742 30.742 31.664 -0.922 RESID 392 (V): H 8.519 8.519 7.869 0.650 RESID 393 (L): N 119.542 119.542 120.109 -0.567 RESID 393 (L): HA 4.136 4.136 4.042 0.094 RESID 393 (L): C 179.296 179.296 179.184 0.112 RESID 393 (L): CA 58.238 58.238 58.129 0.109 RESID 393 (L): CB 41.669 41.669 41.874 -0.205 RESID 393 (L): H 8.410 8.410 7.563 0.847 RESID 394 (L): N 118.953 118.953 120.093 -1.140 RESID 394 (L): HA 4.174 4.174 3.967 0.207 RESID 394 (L): C 178.823 178.823 178.287 0.536 RESID 394 (L): CA 58.238 58.238 58.200 0.038 RESID 394 (L): CB 41.664 41.664 41.767 -0.103 RESID 394 (L): H 8.830 8.830 8.074 0.756 RESID 395 (A): N 121.328 121.328 121.970 -0.642 RESID 395 (A): HA 3.967 3.967 3.971 -0.004 RESID 395 (A): C 179.065 179.065 179.431 -0.366 RESID 395 (A): CA 55.471 55.471 55.179 0.292 RESID 395 (A): CB 18.078 18.078 17.868 0.210 RESID 395 (A): H 8.770 8.770 7.771 0.999 RESID 396 (Y): N 117.335 117.335 119.851 -2.516 RESID 396 (Y): HA 4.131 4.131 4.170 -0.039 RESID 396 (Y): C 177.041 177.041 177.422 -0.381 RESID 396 (Y): CA 61.558 61.558 61.127 0.431 RESID 396 (Y): CB 38.405 38.405 38.612 -0.207 RESID 396 (Y): H 8.611 8.611 7.895 0.716 RESID 397 (F): N 116.158 116.158 120.616 -4.458 RESID 397 (F): HA 4.161 4.161 3.998 0.163 RESID 397 (F): C 177.487 177.487 177.397 0.090 RESID 397 (F): CA 61.749 61.749 62.283 -0.534 RESID 397 (F): CB 39.421 39.421 39.125 0.296 RESID 397 (F): H 8.702 8.702 8.321 0.381 RESID 398 (I): N 116.566 116.566 117.490 -0.924 RESID 398 (I): HA 4.033 4.033 3.794 0.239 RESID 398 (I): C 177.491 177.491 177.419 0.072 RESID 398 (I): CA 63.046 63.046 64.926 -1.880 RESID 398 (I): CB 37.316 37.316 37.913 -0.596 RESID 398 (I): H 8.688 8.688 8.113 0.575 RESID 399 (G): N 107.789 107.789 106.261 1.528 RESID 399 (G): CA 46.587 46.587 46.490 0.097 RESID 399 (G): H 8.232 8.232 7.533 0.699 RESID 400 (L): N 119.863 119.863 120.489 -0.626 RESID 400 (L): HA 4.268 4.268 3.885 0.383 RESID 400 (L): CA 55.997 55.997 56.510 -0.513 RESID 400 (L): CB 35.420 35.420 41.844 -6.424 RESID 400 (L): H 8.082 8.082 7.372 0.710 RESID 401 (K): N 118.041 118.041 118.028 0.013 RESID 401 (K): HA 4.136 4.136 4.219 -0.083 RESID 401 (K): C 176.877 176.877 175.124 1.753 RESID 401 (K): CA 56.579 56.579 55.792 0.787 RESID 401 (K): CB 32.049 32.049 33.019 -0.970 RESID 401 (K): H 7.931 7.931 7.289 0.642 RESID 402 (H): N 117.540 117.540 115.713 1.827 RESID 402 (H): HA 4.523 4.523 4.148 0.375 RESID 402 (H): C 175.186 175.186 173.620 1.566 RESID 402 (H): CA 56.756 56.756 56.199 0.557 RESID 402 (H): CB 30.187 30.187 29.037 1.150 RESID 402 (H): H 8.067 8.067 8.174 -0.107 RESID 403 (H): N 120.071 120.071 121.782 -1.711 RESID 403 (H): CA 54.526 54.526 56.227 -1.701 RESID 403 (H): H 8.208 8.208 8.061 0.147 RESID 404 (H): HA 4.563 4.563 4.596 -0.033 RESID 404 (H): C 174.946 174.946 174.659 0.287 RESID 404 (H): CA 56.203 56.203 55.119 1.084 RESID 404 (H): CB 30.305 30.305 30.870 -0.565 RESID 405 (A): N 123.857 123.857 128.346 -4.489 RESID 405 (A): HA 4.321 4.321 4.325 -0.004 RESID 405 (A): C 177.729 177.729 178.194 -0.465 RESID 405 (A): CA 52.517 52.517 53.318 -0.801 RESID 405 (A): CB 18.939 18.939 19.288 -0.349 RESID 405 (A): H 8.242 8.242 8.675 -0.433 RESID 406 (G): N 107.153 107.153 107.493 -0.340 RESID 406 (G): C 176.317 176.317 174.392 1.925 RESID 406 (G): CA 45.125 45.125 45.346 -0.221 RESID 406 (G): H 8.373 8.373 8.569 -0.196 RESID 407 (Y): N 119.295 119.295 119.744 -0.449 RESID 407 (Y): HA 4.587 4.587 4.628 -0.041 RESID 407 (Y): C 175.714 175.714 174.541 1.173 RESID 407 (Y): CA 57.875 57.875 56.769 1.106 RESID 407 (Y): CB 38.831 38.831 40.369 -1.538 RESID 407 (Y): H 8.005 8.005 7.418 0.587 RESID 408 (E): N 121.193 121.193 125.007 -3.814 RESID 408 (E): HA 4.205 4.205 4.637 -0.432 RESID 408 (E): C 175.913 175.913 175.882 0.031 RESID 408 (E): CA 56.582 56.582 55.969 0.613 RESID 408 (E): CB 29.868 29.868 30.245 -0.377 RESID 408 (E): H 8.429 8.429 8.719 -0.290 RESID 409 (Q): N 119.975 119.975 124.481 -4.506 RESID 409 (Q): HA 4.266 4.266 4.889 -0.623 RESID 409 (Q): C 174.502 174.502 175.200 -0.698 RESID 409 (Q): CA 55.469 55.469 55.557 -0.088 RESID 409 (Q): CB 29.418 29.418 29.503 -0.085 RESID 409 (Q): H 8.119 8.119 8.860 -0.741 N HA C CA CB H RESID 371 (D): -4.113 -0.072 1.255 0.661 -0.829 0.003 RESID 372 (D): -3.699 -0.057 -2.546 0.802 3.157 -0.358 RESID 373 (D): -5.108 0.045 -0.172 0.976 0.297 -0.513 RESID 374 (N): -0.921 0.143 0.132 0.205 -0.278 0.526 RESID 375 (F): -0.405 0.314 -0.350 -0.555 1.539 0.115 RESID 376 (L): -4.782 -0.358 ----- 2.332 ----- -0.164 RESID 378 (P): ----- -0.760 ----- 2.155 4.498 ----- RESID 379 (I): -2.301 0.267 -2.605 -9.453 0.862 -0.079 RESID 380 (A): -1.723 -0.143 ----- 3.085 -0.163 0.047 RESID 381 (V): ----- -0.134 -0.349 0.656 -2.946 ----- RESID 382 (G): -0.865 ----- -1.027 0.298 ----- -0.050 RESID 383 (A): -1.670 -0.153 ----- 0.159 ----- 1.276 RESID 384 (A): -2.509 -0.112 -0.542 0.294 -0.045 0.627 RESID 385 (L): -3.161 0.039 -0.286 0.276 -0.645 0.693 RESID 386 (A): -0.564 -0.131 -0.619 0.004 0.687 0.581 RESID 387 (G): -3.085 ----- -1.637 0.146 ----- 0.834 RESID 388 (V): -2.847 -0.005 -0.596 0.692 -1.011 0.798 RESID 389 (L): -1.577 0.002 -0.693 -0.021 -0.965 0.717 RESID 390 (I): -1.723 0.006 -0.668 -0.179 -0.990 0.534 RESID 391 (L): -1.019 0.087 -0.400 -0.019 -0.017 0.053 RESID 392 (V): -0.961 -0.002 -0.406 0.128 -0.922 0.650 RESID 393 (L): -0.567 0.094 0.112 0.109 -0.205 0.847 RESID 394 (L): -1.140 0.207 0.536 0.038 -0.103 0.756 RESID 395 (A): -0.642 -0.004 -0.366 0.292 0.210 0.999 RESID 396 (Y): -2.516 -0.039 -0.381 0.431 -0.207 0.716 RESID 397 (F): -4.458 0.163 0.090 -0.534 0.296 0.381 RESID 398 (I): -0.924 0.239 0.072 -1.880 -0.596 0.575 RESID 399 (G): 1.528 ----- ----- 0.097 ----- 0.699 RESID 400 (L): -0.626 0.383 ----- -0.513 -6.424 0.710 RESID 401 (K): 0.013 -0.083 1.753 0.787 -0.970 0.642 RESID 402 (H): 1.827 0.375 1.566 0.557 1.150 -0.107 RESID 403 (H): -1.711 ----- ----- -1.701 ----- 0.147 RESID 404 (H): ----- -0.033 0.287 1.084 -0.565 ----- RESID 405 (A): -4.489 -0.004 -0.465 -0.801 -0.349 -0.433 RESID 406 (G): -0.340 ----- 1.925 -0.221 ----- -0.196 RESID 407 (Y): -0.449 -0.041 1.173 1.106 -1.538 0.587 RESID 408 (E): -3.814 -0.432 0.031 0.613 -0.377 -0.290 RESID 409 (Q): -4.506 -0.623 -0.698 -0.088 -0.085 -0.741 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 36 Average Difference: 1.958 +/- 1.780 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 39 Average Difference: 0.008 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 32 Average Difference: 0.112 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 2.038 ppm Count: 39 Average Difference: -0.209 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 32 Average Difference: 0.291 +/- 1.751 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 36 Average Difference: -0.324 +/- 0.486 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.549 -5.878 RESID 370 (A): HA 4.381 4.381 4.523 -0.142 RESID 370 (A): C 177.611 177.611 175.281 2.330 RESID 370 (A): CA 57.681 57.681 51.940 5.741 RESID 370 (A): CB 18.519 18.519 20.330 -1.811 RESID 370 (A): H 8.327 8.327 7.966 0.361 RESID 371 (D): N 117.937 117.937 120.252 -2.315 RESID 371 (D): HA 4.591 4.591 4.676 -0.085 RESID 371 (D): C 176.270 176.270 175.663 0.607 RESID 371 (D): CA 54.559 54.559 54.154 0.405 RESID 371 (D): CB 40.794 40.794 42.827 -2.033 RESID 371 (D): H 8.312 8.312 8.240 0.072 RESID 372 (D): N 120.265 120.265 121.859 -1.594 RESID 372 (D): HA 4.592 4.592 4.261 0.331 RESID 372 (D): C 174.015 174.015 174.782 -0.767 RESID 372 (D): CA 54.394 54.394 55.178 -0.784 RESID 372 (D): CB 45.143 45.143 40.931 4.212 RESID 372 (D): H 8.162 8.162 8.499 -0.337 RESID 373 (D): N 119.394 119.394 118.744 0.650 RESID 373 (D): HA 4.558 4.558 4.591 -0.033 RESID 373 (D): C 176.197 176.197 176.194 0.003 RESID 373 (D): CA 54.544 54.544 53.973 0.571 RESID 373 (D): CB 40.791 40.791 41.696 -0.905 RESID 373 (D): H 8.024 8.024 8.167 -0.143 RESID 374 (N): N 118.531 118.531 124.914 -6.383 RESID 374 (N): HA 4.695 4.695 4.498 0.197 RESID 374 (N): C 175.428 175.428 176.614 -1.186 RESID 374 (N): CA 53.259 53.259 55.306 -2.047 RESID 374 (N): CB 38.615 38.615 38.849 -0.234 RESID 374 (N): H 8.272 8.272 8.682 -0.410 RESID 375 (F): N 119.764 119.764 120.634 -0.870 RESID 375 (F): HA 4.591 4.591 4.263 0.328 RESID 375 (F): C 175.310 175.310 175.893 -0.583 RESID 375 (F): CA 58.059 58.059 60.131 -2.072 RESID 375 (F): CB 38.998 38.998 39.421 -0.423 RESID 375 (F): H 8.505 8.505 8.088 0.417 RESID 376 (L): N 120.273 120.273 119.746 0.527 RESID 376 (L): HA 4.074 4.074 4.190 -0.116 RESID 376 (L): CA 57.128 57.128 54.367 2.761 RESID 376 (L): H 8.066 8.066 7.981 0.085 RESID 378 (P): HA 3.754 3.754 4.550 -0.796 RESID 378 (P): CA 64.752 64.752 62.394 2.358 RESID 378 (P): CB 37.219 37.219 32.470 4.749 RESID 379 (I): N 122.003 122.003 124.218 -2.215 RESID 379 (I): HA 3.945 3.945 3.664 0.281 RESID 379 (I): C 175.348 175.348 177.917 -2.569 RESID 379 (I): CA 55.286 55.286 64.818 -9.532 RESID 379 (I): CB 38.743 38.743 37.789 0.954 RESID 379 (I): H 8.478 8.478 8.816 -0.338 RESID 380 (A): N 119.873 119.873 121.438 -1.565 RESID 380 (A): HA 3.909 3.909 3.980 -0.071 RESID 380 (A): CA 57.880 57.880 54.886 2.994 RESID 380 (A): CB 17.360 17.360 17.811 -0.452 RESID 380 (A): H 8.473 8.473 8.207 0.266 RESID 381 (V): HA 3.561 3.561 3.673 -0.112 RESID 381 (V): C 177.692 177.692 178.121 -0.429 RESID 381 (V): CA 66.521 66.521 66.012 0.509 RESID 381 (V): CB 28.496 28.496 31.093 -2.597 RESID 382 (G): N 106.163 106.163 107.353 -1.190 RESID 382 (G): C 174.260 174.260 175.319 -1.059 RESID 382 (G): CA 47.509 47.509 47.255 0.254 RESID 382 (G): H 8.501 8.501 8.618 -0.117 RESID 383 (A): N 122.404 122.404 124.133 -1.729 RESID 383 (A): HA 3.946 3.946 4.085 -0.139 RESID 383 (A): CA 54.931 54.931 54.832 0.099 RESID 383 (A): H 8.784 8.784 7.495 1.289 RESID 384 (A): N 119.037 119.037 121.433 -2.396 RESID 384 (A): HA 3.942 3.942 4.057 -0.115 RESID 384 (A): C 178.912 178.912 179.446 -0.534 RESID 384 (A): CA 55.077 55.077 54.783 0.294 RESID 384 (A): CB 18.082 18.082 18.136 -0.054 RESID 384 (A): H 8.171 8.171 7.521 0.650 RESID 385 (L): N 116.492 116.492 119.779 -3.287 RESID 385 (L): HA 3.993 3.993 3.937 0.056 RESID 385 (L): C 178.259 178.259 178.551 -0.292 RESID 385 (L): CA 57.691 57.691 57.488 0.203 RESID 385 (L): CB 41.228 41.228 41.868 -0.640 RESID 385 (L): H 8.343 8.343 7.717 0.626 RESID 386 (A): N 119.969 119.969 120.582 -0.613 RESID 386 (A): HA 3.881 3.881 4.009 -0.128 RESID 386 (A): C 179.027 179.027 179.748 -0.721 RESID 386 (A): CA 55.122 55.122 55.143 -0.021 RESID 386 (A): CB 18.667 18.667 18.010 0.657 RESID 386 (A): H 8.461 8.461 7.915 0.546 RESID 387 (G): N 104.018 104.018 107.131 -3.113 RESID 387 (G): C 174.500 174.500 176.302 -1.802 RESID 387 (G): CA 47.165 47.165 47.105 0.060 RESID 387 (G): H 8.571 8.571 7.707 0.864 RESID 388 (V): N 120.295 120.295 122.994 -2.699 RESID 388 (V): HA 3.554 3.554 3.713 -0.159 RESID 388 (V): C 177.125 177.125 177.721 -0.596 RESID 388 (V): CA 66.945 66.945 66.057 0.888 RESID 388 (V): CB 30.743 30.743 31.406 -0.663 RESID 388 (V): H 8.325 8.325 7.693 0.632 RESID 389 (L): N 118.818 118.818 121.227 -2.409 RESID 389 (L): HA 3.942 3.942 3.989 -0.047 RESID 389 (L): C 178.424 178.424 178.963 -0.539 RESID 389 (L): CA 58.238 58.238 58.268 -0.030 RESID 389 (L): CB 40.931 40.931 42.028 -1.097 RESID 389 (L): H 8.247 8.247 7.755 0.492 RESID 390 (I): N 117.723 117.723 119.228 -1.505 RESID 390 (I): HA 3.627 3.627 3.703 -0.076 RESID 390 (I): C 177.288 177.288 178.170 -0.882 RESID 390 (I): CA 65.291 65.291 64.913 0.378 RESID 390 (I): CB 36.863 36.863 37.090 -0.227 RESID 390 (I): H 8.391 8.391 7.568 0.823 RESID 391 (L): N 119.305 119.305 120.354 -1.049 RESID 391 (L): HA 4.008 4.008 3.983 0.025 RESID 391 (L): C 178.661 178.661 179.294 -0.633 RESID 391 (L): CA 58.430 58.430 58.398 0.032 RESID 391 (L): CB 41.660 41.660 41.681 -0.021 RESID 391 (L): H 8.125 8.125 7.547 0.578 RESID 392 (V): N 118.053 118.053 119.292 -1.239 RESID 392 (V): HA 3.591 3.591 3.671 -0.080 RESID 392 (V): C 177.570 177.570 177.971 -0.401 RESID 392 (V): CA 66.831 66.831 66.700 0.131 RESID 392 (V): CB 30.742 30.742 31.345 -0.603 RESID 392 (V): H 8.519 8.519 7.737 0.782 RESID 393 (L): N 119.542 119.542 120.060 -0.518 RESID 393 (L): HA 4.136 4.136 3.867 0.269 RESID 393 (L): C 179.296 179.296 178.988 0.308 RESID 393 (L): CA 58.238 58.238 58.254 -0.016 RESID 393 (L): CB 41.669 41.669 41.770 -0.102 RESID 393 (L): H 8.410 8.410 7.753 0.657 RESID 394 (L): N 118.953 118.953 120.065 -1.112 RESID 394 (L): HA 4.174 4.174 4.177 -0.003 RESID 394 (L): C 178.823 178.823 178.375 0.448 RESID 394 (L): CA 58.238 58.238 58.349 -0.111 RESID 394 (L): CB 41.664 41.664 41.945 -0.281 RESID 394 (L): H 8.830 8.830 7.966 0.864 RESID 395 (A): N 121.328 121.328 121.392 -0.064 RESID 395 (A): HA 3.967 3.967 4.030 -0.063 RESID 395 (A): C 179.065 179.065 179.215 -0.150 RESID 395 (A): CA 55.471 55.471 54.947 0.524 RESID 395 (A): CB 18.078 18.078 17.933 0.145 RESID 395 (A): H 8.770 8.770 7.776 0.994 RESID 396 (Y): N 117.335 117.335 120.349 -3.014 RESID 396 (Y): HA 4.131 4.131 3.973 0.158 RESID 396 (Y): C 177.041 177.041 177.541 -0.500 RESID 396 (Y): CA 61.558 61.558 62.017 -0.459 RESID 396 (Y): CB 38.405 38.405 38.265 0.140 RESID 396 (Y): H 8.611 8.611 8.061 0.550 RESID 397 (F): N 116.158 116.158 117.800 -1.642 RESID 397 (F): HA 4.161 4.161 4.063 0.098 RESID 397 (F): C 177.487 177.487 177.984 -0.497 RESID 397 (F): CA 61.749 61.749 62.450 -0.701 RESID 397 (F): CB 39.421 39.421 38.677 0.744 RESID 397 (F): H 8.702 8.702 7.826 0.876 RESID 398 (I): N 116.566 116.566 118.539 -1.973 RESID 398 (I): HA 4.033 4.033 3.668 0.365 RESID 398 (I): C 177.491 177.491 177.561 -0.070 RESID 398 (I): CA 63.046 63.046 64.189 -1.143 RESID 398 (I): CB 37.316 37.316 37.917 -0.601 RESID 398 (I): H 8.688 8.688 7.696 0.992 RESID 399 (G): N 107.789 107.789 106.799 0.990 RESID 399 (G): CA 46.587 46.587 46.318 0.269 RESID 399 (G): H 8.232 8.232 8.031 0.201 RESID 400 (L): N 119.863 119.863 121.325 -1.462 RESID 400 (L): HA 4.268 4.268 3.939 0.329 RESID 400 (L): CA 55.997 55.997 55.295 0.702 RESID 400 (L): CB 35.420 35.420 42.327 -6.907 RESID 400 (L): H 8.082 8.082 7.225 0.857 RESID 401 (K): N 118.041 118.041 118.713 -0.672 RESID 401 (K): HA 4.136 4.136 3.803 0.333 RESID 401 (K): C 176.877 176.877 174.742 2.135 RESID 401 (K): CA 56.579 56.579 56.370 0.209 RESID 401 (K): CB 32.049 32.049 31.407 0.642 RESID 401 (K): H 7.931 7.931 7.189 0.742 RESID 402 (H): N 117.540 117.540 121.412 -3.872 RESID 402 (H): HA 4.523 4.523 4.460 0.063 RESID 402 (H): C 175.186 175.186 175.178 0.008 RESID 402 (H): CA 56.756 56.756 56.488 0.268 RESID 402 (H): CB 30.187 30.187 30.701 -0.514 RESID 402 (H): H 8.067 8.067 8.253 -0.186 RESID 403 (H): N 120.071 120.071 121.852 -1.781 RESID 403 (H): CA 54.526 54.526 55.869 -1.343 RESID 403 (H): H 8.208 8.208 8.556 -0.348 RESID 404 (H): HA 4.563 4.563 4.823 -0.260 RESID 404 (H): C 174.946 174.946 174.683 0.263 RESID 404 (H): CA 56.203 56.203 55.407 0.796 RESID 404 (H): CB 30.305 30.305 31.445 -1.140 RESID 405 (A): N 123.857 123.857 127.559 -3.702 RESID 405 (A): HA 4.321 4.321 4.238 0.083 RESID 405 (A): C 177.729 177.729 178.925 -1.196 RESID 405 (A): CA 52.517 52.517 54.099 -1.582 RESID 405 (A): CB 18.939 18.939 18.922 0.016 RESID 405 (A): H 8.242 8.242 8.857 -0.615 RESID 406 (G): N 107.153 107.153 106.638 0.515 RESID 406 (G): C 176.317 176.317 173.693 2.624 RESID 406 (G): CA 45.125 45.125 45.535 -0.410 RESID 406 (G): H 8.373 8.373 8.369 0.004 RESID 407 (Y): N 119.295 119.295 119.004 0.291 RESID 407 (Y): HA 4.587 4.587 4.662 -0.075 RESID 407 (Y): C 175.714 175.714 174.596 1.118 RESID 407 (Y): CA 57.875 57.875 56.026 1.849 RESID 407 (Y): CB 38.831 38.831 40.223 -1.392 RESID 407 (Y): H 8.005 8.005 7.669 0.336 RESID 408 (E): N 121.193 121.193 124.494 -3.301 RESID 408 (E): HA 4.205 4.205 4.478 -0.273 RESID 408 (E): C 175.913 175.913 176.047 -0.134 RESID 408 (E): CA 56.582 56.582 56.580 0.002 RESID 408 (E): CB 29.868 29.868 30.035 -0.167 RESID 408 (E): H 8.429 8.429 8.675 -0.246 RESID 409 (Q): N 119.975 119.975 123.582 -3.607 RESID 409 (Q): HA 4.266 4.266 4.828 -0.562 RESID 409 (Q): C 174.502 174.502 175.332 -0.830 RESID 409 (Q): CA 55.469 55.469 55.330 0.140 RESID 409 (Q): CB 29.418 29.418 30.501 -1.083 RESID 409 (Q): H 8.119 8.119 8.865 -0.746 N HA C CA CB H RESID 371 (D): -2.315 -0.085 0.607 0.405 -2.033 0.072 RESID 372 (D): -1.594 0.331 -0.767 -0.784 4.212 -0.337 RESID 373 (D): 0.650 -0.033 0.003 0.571 -0.905 -0.143 RESID 374 (N): -6.383 0.197 -1.186 -2.047 -0.234 -0.410 RESID 375 (F): -0.870 0.328 -0.583 -2.072 -0.423 0.417 RESID 376 (L): 0.527 -0.116 ----- 2.761 ----- 0.085 RESID 378 (P): ----- -0.796 ----- 2.358 4.749 ----- RESID 379 (I): -2.215 0.281 -2.569 -9.532 0.954 -0.338 RESID 380 (A): -1.565 -0.071 ----- 2.994 -0.452 0.266 RESID 381 (V): ----- -0.112 -0.429 0.509 -2.597 ----- RESID 382 (G): -1.190 ----- -1.059 0.254 ----- -0.117 RESID 383 (A): -1.729 -0.139 ----- 0.099 ----- 1.289 RESID 384 (A): -2.396 -0.115 -0.534 0.294 -0.054 0.650 RESID 385 (L): -3.287 0.056 -0.292 0.203 -0.640 0.626 RESID 386 (A): -0.613 -0.128 -0.721 -0.021 0.657 0.546 RESID 387 (G): -3.113 ----- -1.802 0.060 ----- 0.864 RESID 388 (V): -2.699 -0.159 -0.596 0.888 -0.663 0.632 RESID 389 (L): -2.409 -0.047 -0.539 -0.030 -1.097 0.492 RESID 390 (I): -1.505 -0.076 -0.882 0.378 -0.227 0.823 RESID 391 (L): -1.049 0.025 -0.633 0.032 -0.021 0.578 RESID 392 (V): -1.239 -0.080 -0.401 0.131 -0.603 0.782 RESID 393 (L): -0.518 0.269 0.308 -0.016 -0.102 0.657 RESID 394 (L): -1.112 -0.003 0.448 -0.111 -0.281 0.864 RESID 395 (A): -0.064 -0.063 -0.150 0.524 0.145 0.994 RESID 396 (Y): -3.014 0.158 -0.500 -0.459 0.140 0.550 RESID 397 (F): -1.642 0.098 -0.497 -0.701 0.744 0.876 RESID 398 (I): -1.973 0.365 -0.070 -1.143 -0.601 0.992 RESID 399 (G): 0.990 ----- ----- 0.269 ----- 0.201 RESID 400 (L): -1.462 0.329 ----- 0.702 -6.907 0.857 RESID 401 (K): -0.672 0.333 2.135 0.209 0.642 0.742 RESID 402 (H): -3.872 0.063 0.008 0.268 -0.514 -0.186 RESID 403 (H): -1.781 ----- ----- -1.343 ----- -0.348 RESID 404 (H): ----- -0.260 0.263 0.796 -1.140 ----- RESID 405 (A): -3.702 0.083 -1.196 -1.582 0.016 -0.615 RESID 406 (G): 0.515 ----- 2.624 -0.410 ----- 0.004 RESID 407 (Y): 0.291 -0.075 1.118 1.849 -1.392 0.336 RESID 408 (E): -3.301 -0.273 -0.134 0.002 -0.167 -0.246 RESID 409 (Q): -3.607 -0.562 -0.830 0.140 -1.083 -0.746 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 36 Average Difference: 1.828 +/- 1.670 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 39 Average Difference: -0.003 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 32 Average Difference: 0.204 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 2.079 ppm Count: 39 Average Difference: -0.056 +/- 2.105 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 32 Average Difference: 0.365 +/- 1.876 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 36 Average Difference: -0.335 +/- 0.517 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 370 (A): N 118.671 118.671 124.520 -5.849 RESID 370 (A): HA 4.381 4.381 4.168 0.213 RESID 370 (A): C 177.611 177.611 178.145 -0.534 RESID 370 (A): CA 57.681 57.681 54.252 3.429 RESID 370 (A): CB 18.519 18.519 18.535 -0.016 RESID 370 (A): H 8.327 8.327 8.059 0.268 RESID 371 (D): N 117.937 117.937 114.104 3.833 RESID 371 (D): HA 4.591 4.591 4.538 0.053 RESID 371 (D): C 176.270 176.270 176.262 0.008 RESID 371 (D): CA 54.559 54.559 53.744 0.815 RESID 371 (D): CB 40.794 40.794 39.539 1.255 RESID 371 (D): H 8.312 8.312 8.506 -0.194 RESID 372 (D): N 120.265 120.265 119.874 0.391 RESID 372 (D): HA 4.592 4.592 4.346 0.246 RESID 372 (D): C 174.015 174.015 176.216 -2.201 RESID 372 (D): CA 54.394 54.394 55.934 -1.540 RESID 372 (D): CB 45.143 45.143 41.279 3.864 RESID 372 (D): H 8.162 8.162 7.616 0.546 RESID 373 (D): N 119.394 119.394 120.361 -0.967 RESID 373 (D): HA 4.558 4.558 4.642 -0.084 RESID 373 (D): C 176.197 176.197 176.466 -0.269 RESID 373 (D): CA 54.544 54.544 55.346 -0.802 RESID 373 (D): CB 40.791 40.791 40.931 -0.140 RESID 373 (D): H 8.024 8.024 7.879 0.145 RESID 374 (N): N 118.531 118.531 116.531 2.000 RESID 374 (N): HA 4.695 4.695 4.403 0.292 RESID 374 (N): C 175.428 175.428 175.246 0.182 RESID 374 (N): CA 53.259 53.259 54.107 -0.848 RESID 374 (N): CB 38.615 38.615 37.121 1.494 RESID 374 (N): H 8.272 8.272 8.732 -0.460 RESID 375 (F): N 119.764 119.764 118.875 0.889 RESID 375 (F): HA 4.591 4.591 4.270 0.321 RESID 375 (F): C 175.310 175.310 175.890 -0.580 RESID 375 (F): CA 58.059 58.059 60.184 -2.126 RESID 375 (F): CB 38.998 38.998 39.440 -0.442 RESID 375 (F): H 8.505 8.505 7.617 0.888 RESID 376 (L): N 120.273 120.273 119.228 1.045 RESID 376 (L): HA 4.074 4.074 4.165 -0.091 RESID 376 (L): CA 57.128 57.128 55.295 1.833 RESID 376 (L): H 8.066 8.066 7.834 0.232 RESID 378 (P): HA 3.754 3.754 4.495 -0.741 RESID 378 (P): CA 64.752 64.752 61.820 2.932 RESID 378 (P): CB 37.219 37.219 32.564 4.655 RESID 379 (I): N 122.003 122.003 123.043 -1.040 RESID 379 (I): HA 3.945 3.945 3.674 0.271 RESID 379 (I): C 175.348 175.348 177.846 -2.498 RESID 379 (I): CA 55.286 55.286 64.793 -9.508 RESID 379 (I): CB 38.743 38.743 37.719 1.024 RESID 379 (I): H 8.478 8.478 8.625 -0.147 RESID 380 (A): N 119.873 119.873 121.665 -1.792 RESID 380 (A): HA 3.909 3.909 4.072 -0.163 RESID 380 (A): CA 57.880 57.880 54.740 3.140 RESID 380 (A): CB 17.360 17.360 17.377 -0.017 RESID 380 (A): H 8.473 8.473 8.375 0.098 RESID 381 (V): HA 3.561 3.561 3.714 -0.153 RESID 381 (V): C 177.692 177.692 177.684 0.008 RESID 381 (V): CA 66.521 66.521 65.040 1.482 RESID 381 (V): CB 28.496 28.496 31.182 -2.686 RESID 382 (G): N 106.163 106.163 106.701 -0.538 RESID 382 (G): C 174.260 174.260 175.243 -0.983 RESID 382 (G): CA 47.509 47.509 47.150 0.359 RESID 382 (G): H 8.501 8.501 8.583 -0.082 RESID 383 (A): N 122.404 122.404 124.412 -2.008 RESID 383 (A): HA 3.946 3.946 4.081 -0.135 RESID 383 (A): CA 54.931 54.931 54.822 0.109 RESID 383 (A): H 8.784 8.784 7.450 1.334 RESID 384 (A): N 119.037 119.037 121.770 -2.733 RESID 384 (A): HA 3.942 3.942 4.026 -0.084 RESID 384 (A): C 178.912 178.912 179.687 -0.775 RESID 384 (A): CA 55.077 55.077 55.022 0.056 RESID 384 (A): CB 18.082 18.082 18.191 -0.109 RESID 384 (A): H 8.171 8.171 7.930 0.241 RESID 385 (L): N 116.492 116.492 119.130 -2.638 RESID 385 (L): HA 3.993 3.993 3.958 0.035 RESID 385 (L): C 178.259 178.259 179.033 -0.774 RESID 385 (L): CA 57.691 57.691 57.599 0.093 RESID 385 (L): CB 41.228 41.228 41.896 -0.668 RESID 385 (L): H 8.343 8.343 7.691 0.652 RESID 386 (A): N 119.969 119.969 121.426 -1.457 RESID 386 (A): HA 3.881 3.881 4.057 -0.176 RESID 386 (A): C 179.027 179.027 179.827 -0.800 RESID 386 (A): CA 55.122 55.122 55.287 -0.165 RESID 386 (A): CB 18.667 18.667 17.976 0.691 RESID 386 (A): H 8.461 8.461 8.611 -0.150 RESID 387 (G): N 104.018 104.018 107.106 -3.088 RESID 387 (G): C 174.500 174.500 176.265 -1.765 RESID 387 (G): CA 47.165 47.165 47.137 0.028 RESID 387 (G): H 8.571 8.571 8.357 0.214 RESID 388 (V): N 120.295 120.295 123.149 -2.854 RESID 388 (V): HA 3.554 3.554 3.785 -0.231 RESID 388 (V): C 177.125 177.125 177.518 -0.393 RESID 388 (V): CA 66.945 66.945 65.579 1.366 RESID 388 (V): CB 30.743 30.743 31.647 -0.904 RESID 388 (V): H 8.325 8.325 7.619 0.706 RESID 389 (L): N 118.818 118.818 121.050 -2.232 RESID 389 (L): HA 3.942 3.942 3.948 -0.006 RESID 389 (L): C 178.424 178.424 178.756 -0.332 RESID 389 (L): CA 58.238 58.238 58.489 -0.251 RESID 389 (L): CB 40.931 40.931 42.006 -1.075 RESID 389 (L): H 8.247 8.247 8.045 0.202 RESID 390 (I): N 117.723 117.723 119.005 -1.282 RESID 390 (I): HA 3.627 3.627 3.669 -0.042 RESID 390 (I): C 177.288 177.288 177.925 -0.637 RESID 390 (I): CA 65.291 65.291 65.297 -0.006 RESID 390 (I): CB 36.863 36.863 37.947 -1.085 RESID 390 (I): H 8.391 8.391 7.600 0.791 RESID 391 (L): N 119.305 119.305 120.388 -1.083 RESID 391 (L): HA 4.008 4.008 3.991 0.017 RESID 391 (L): C 178.661 178.661 179.154 -0.493 RESID 391 (L): CA 58.430 58.430 58.314 0.116 RESID 391 (L): CB 41.660 41.660 41.661 -0.001 RESID 391 (L): H 8.125 8.125 7.595 0.530 RESID 392 (V): N 118.053 118.053 118.950 -0.897 RESID 392 (V): HA 3.591 3.591 3.677 -0.086 RESID 392 (V): C 177.570 177.570 178.213 -0.643 RESID 392 (V): CA 66.831 66.831 66.633 0.198 RESID 392 (V): CB 30.742 30.742 31.095 -0.353 RESID 392 (V): H 8.519 8.519 8.155 0.364 RESID 393 (L): N 119.542 119.542 120.329 -0.787 RESID 393 (L): HA 4.136 4.136 3.908 0.228 RESID 393 (L): C 179.296 179.296 179.224 0.072 RESID 393 (L): CA 58.238 58.238 58.165 0.073 RESID 393 (L): CB 41.669 41.669 41.746 -0.077 RESID 393 (L): H 8.410 8.410 7.443 0.967 RESID 394 (L): N 118.953 118.953 120.132 -1.179 RESID 394 (L): HA 4.174 4.174 4.168 0.006 RESID 394 (L): C 178.823 178.823 178.375 0.448 RESID 394 (L): CA 58.238 58.238 58.380 -0.142 RESID 394 (L): CB 41.664 41.664 41.912 -0.248 RESID 394 (L): H 8.830 8.830 7.768 1.062 RESID 395 (A): N 121.328 121.328 121.522 -0.194 RESID 395 (A): HA 3.967 3.967 4.053 -0.086 RESID 395 (A): C 179.065 179.065 179.278 -0.213 RESID 395 (A): CA 55.471 55.471 55.002 0.469 RESID 395 (A): CB 18.078 18.078 17.968 0.110 RESID 395 (A): H 8.770 8.770 7.690 1.080 RESID 396 (Y): N 117.335 117.335 120.265 -2.930 RESID 396 (Y): HA 4.131 4.131 4.017 0.114 RESID 396 (Y): C 177.041 177.041 177.557 -0.516 RESID 396 (Y): CA 61.558 61.558 62.029 -0.471 RESID 396 (Y): CB 38.405 38.405 38.354 0.051 RESID 396 (Y): H 8.611 8.611 8.206 0.405 RESID 397 (F): N 116.158 116.158 118.250 -2.092 RESID 397 (F): HA 4.161 4.161 4.095 0.066 RESID 397 (F): C 177.487 177.487 177.948 -0.461 RESID 397 (F): CA 61.749 61.749 62.666 -0.917 RESID 397 (F): CB 39.421 39.421 38.657 0.763 RESID 397 (F): H 8.702 8.702 8.082 0.620 RESID 398 (I): N 116.566 116.566 119.054 -2.488 RESID 398 (I): HA 4.033 4.033 3.697 0.336 RESID 398 (I): C 177.491 177.491 178.232 -0.741 RESID 398 (I): CA 63.046 63.046 64.965 -1.919 RESID 398 (I): CB 37.316 37.316 37.855 -0.539 RESID 398 (I): H 8.688 8.688 7.827 0.861 RESID 399 (G): N 107.789 107.789 107.356 0.433 RESID 399 (G): CA 46.587 46.587 46.552 0.035 RESID 399 (G): H 8.232 8.232 8.151 0.081 RESID 400 (L): N 119.863 119.863 121.353 -1.490 RESID 400 (L): HA 4.268 4.268 3.992 0.276 RESID 400 (L): CA 55.997 55.997 56.147 -0.150 RESID 400 (L): CB 35.420 35.420 41.300 -5.880 RESID 400 (L): H 8.082 8.082 7.721 0.361 RESID 401 (K): N 118.041 118.041 118.627 -0.586 RESID 401 (K): HA 4.136 4.136 4.111 0.025 RESID 401 (K): C 176.877 176.877 176.581 0.296 RESID 401 (K): CA 56.579 56.579 56.661 -0.083 RESID 401 (K): CB 32.049 32.049 33.707 -1.658 RESID 401 (K): H 7.931 7.931 7.523 0.408 RESID 402 (H): N 117.540 117.540 122.939 -5.399 RESID 402 (H): HA 4.523 4.523 4.118 0.405 RESID 402 (H): C 175.186 175.186 174.981 0.205 RESID 402 (H): CA 56.756 56.756 58.611 -1.855 RESID 402 (H): CB 30.187 30.187 29.819 0.368 RESID 402 (H): H 8.067 8.067 8.724 -0.657 RESID 403 (H): N 120.071 120.071 115.709 4.362 RESID 403 (H): CA 54.526 54.526 56.526 -2.001 RESID 403 (H): H 8.208 8.208 7.877 0.331 RESID 404 (H): HA 4.563 4.563 4.782 -0.219 RESID 404 (H): C 174.946 174.946 176.005 -1.059 RESID 404 (H): CA 56.203 56.203 55.319 0.884 RESID 404 (H): CB 30.305 30.305 31.921 -1.616 RESID 405 (A): N 123.857 123.857 128.088 -4.231 RESID 405 (A): HA 4.321 4.321 4.311 0.010 RESID 405 (A): C 177.729 177.729 178.108 -0.379 RESID 405 (A): CA 52.517 52.517 53.687 -1.169 RESID 405 (A): CB 18.939 18.939 19.090 -0.152 RESID 405 (A): H 8.242 8.242 8.736 -0.494 RESID 406 (G): N 107.153 107.153 107.783 -0.630 RESID 406 (G): C 176.317 176.317 174.870 1.447 RESID 406 (G): CA 45.125 45.125 45.207 -0.082 RESID 406 (G): H 8.373 8.373 8.396 -0.023 RESID 407 (Y): N 119.295 119.295 122.278 -2.983 RESID 407 (Y): HA 4.587 4.587 4.420 0.167 RESID 407 (Y): C 175.714 175.714 174.465 1.249 RESID 407 (Y): CA 57.875 57.875 58.653 -0.778 RESID 407 (Y): CB 38.831 38.831 39.255 -0.423 RESID 407 (Y): H 8.005 8.005 7.698 0.307 RESID 408 (E): N 121.193 121.193 124.859 -3.666 RESID 408 (E): HA 4.205 4.205 4.453 -0.248 RESID 408 (E): C 175.913 175.913 175.034 0.879 RESID 408 (E): CA 56.582 56.582 54.644 1.938 RESID 408 (E): CB 29.868 29.868 32.840 -2.973 RESID 408 (E): H 8.429 8.429 7.748 0.681 RESID 409 (Q): N 119.975 119.975 120.011 -0.036 RESID 409 (Q): HA 4.266 4.266 4.216 0.050 RESID 409 (Q): C 174.502 174.502 174.892 -0.390 RESID 409 (Q): CA 55.469 55.469 55.983 -0.514 RESID 409 (Q): CB 29.418 29.418 29.064 0.354 RESID 409 (Q): H 8.119 8.119 8.284 -0.165 N HA C CA CB H RESID 371 (D): 3.833 0.053 0.008 0.815 1.255 -0.194 RESID 372 (D): 0.391 0.246 -2.201 -1.540 3.864 0.546 RESID 373 (D): -0.967 -0.084 -0.269 -0.802 -0.140 0.145 RESID 374 (N): 2.000 0.292 0.182 -0.848 1.494 -0.460 RESID 375 (F): 0.889 0.321 -0.580 -2.126 -0.442 0.888 RESID 376 (L): 1.045 -0.091 ----- 1.833 ----- 0.232 RESID 378 (P): ----- -0.741 ----- 2.932 4.655 ----- RESID 379 (I): -1.040 0.271 -2.498 -9.508 1.024 -0.147 RESID 380 (A): -1.792 -0.163 ----- 3.140 -0.017 0.098 RESID 381 (V): ----- -0.153 0.008 1.482 -2.686 ----- RESID 382 (G): -0.538 ----- -0.983 0.359 ----- -0.082 RESID 383 (A): -2.008 -0.135 ----- 0.109 ----- 1.334 RESID 384 (A): -2.733 -0.084 -0.775 0.056 -0.109 0.241 RESID 385 (L): -2.638 0.035 -0.774 0.093 -0.668 0.652 RESID 386 (A): -1.457 -0.176 -0.800 -0.165 0.691 -0.150 RESID 387 (G): -3.088 ----- -1.765 0.028 ----- 0.214 RESID 388 (V): -2.854 -0.231 -0.393 1.366 -0.904 0.706 RESID 389 (L): -2.232 -0.006 -0.332 -0.251 -1.075 0.202 RESID 390 (I): -1.282 -0.042 -0.637 -0.006 -1.085 0.791 RESID 391 (L): -1.083 0.017 -0.493 0.116 -0.001 0.530 RESID 392 (V): -0.897 -0.086 -0.643 0.198 -0.353 0.364 RESID 393 (L): -0.787 0.228 0.072 0.073 -0.077 0.967 RESID 394 (L): -1.179 0.006 0.448 -0.142 -0.248 1.062 RESID 395 (A): -0.194 -0.086 -0.213 0.469 0.110 1.080 RESID 396 (Y): -2.930 0.114 -0.516 -0.471 0.051 0.405 RESID 397 (F): -2.092 0.066 -0.461 -0.917 0.763 0.620 RESID 398 (I): -2.488 0.336 -0.741 -1.919 -0.539 0.861 RESID 399 (G): 0.433 ----- ----- 0.035 ----- 0.081 RESID 400 (L): -1.490 0.276 ----- -0.150 -5.880 0.361 RESID 401 (K): -0.586 0.025 0.296 -0.083 -1.658 0.408 RESID 402 (H): -5.399 0.405 0.205 -1.855 0.368 -0.657 RESID 403 (H): 4.362 ----- ----- -2.001 ----- 0.331 RESID 404 (H): ----- -0.219 -1.059 0.884 -1.616 ----- RESID 405 (A): -4.231 0.010 -0.379 -1.169 -0.152 -0.494 RESID 406 (G): -0.630 ----- 1.447 -0.082 ----- -0.023 RESID 407 (Y): -2.983 0.167 1.249 -0.778 -0.423 0.307 RESID 408 (E): -3.666 -0.248 0.879 1.938 -2.973 0.681 RESID 409 (Q): -0.036 0.050 -0.390 -0.514 0.354 -0.165 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 36 Average Difference: 1.283 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 39 Average Difference: -0.020 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 32 Average Difference: 0.395 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 2.003 ppm Count: 39 Average Difference: 0.153 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 1.797 ppm Count: 32 Average Difference: 0.201 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 36 Average Difference: -0.333 +/- 0.467 ppm