For BMRB entry 19913: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.987 -1.808 RESID 307 (V): HA 3.991 3.991 3.859 0.132 RESID 307 (V): C 177.476 177.476 175.621 1.855 RESID 307 (V): CA 62.065 62.065 63.259 -1.194 RESID 307 (V): CB 32.788 32.788 31.967 0.821 RESID 307 (V): H 7.872 7.872 8.339 -0.467 RESID 308 (D): N 123.079 123.079 119.001 4.078 RESID 308 (D): HA 4.404 4.404 4.608 -0.204 RESID 308 (D): C 175.590 175.590 176.431 -0.841 RESID 308 (D): CA 54.414 54.414 54.313 0.101 RESID 308 (D): CB 41.163 41.163 41.020 0.143 RESID 308 (D): H 8.107 8.107 8.063 0.044 RESID 309 (L): N 121.827 121.827 122.429 -0.602 RESID 309 (L): HA 4.122 4.122 4.049 0.073 RESID 309 (L): C 175.120 175.120 176.895 -1.775 RESID 309 (L): CA 54.941 54.941 56.719 -1.778 RESID 309 (L): CB 42.747 42.747 42.426 0.321 RESID 309 (L): H 7.782 7.782 8.621 -0.839 RESID 310 (Y): N 121.643 121.643 116.995 4.648 RESID 310 (Y): HA 4.488 4.488 4.581 -0.093 RESID 310 (Y): C 176.521 176.521 174.460 2.061 RESID 310 (Y): CA 57.274 57.274 57.740 -0.466 RESID 310 (Y): CB 38.499 38.499 40.515 -2.016 RESID 310 (Y): H 7.972 7.972 7.650 0.322 RESID 311 (V): N 116.085 116.085 116.947 -0.862 RESID 311 (V): HA 3.942 3.942 4.535 -0.593 RESID 311 (V): C 174.625 174.625 174.239 0.386 RESID 311 (V): CA 59.412 59.412 60.322 -0.910 RESID 311 (V): CB 35.267 35.267 35.728 -0.462 RESID 311 (V): H 7.770 7.770 7.997 -0.227 RESID 312 (C): N 125.869 125.869 121.330 4.539 RESID 312 (C): HA 3.687 3.687 4.368 -0.681 RESID 312 (C): C 173.885 173.885 175.764 -1.879 RESID 312 (C): CA 58.177 58.177 57.905 0.272 RESID 312 (C): CB 31.625 31.625 26.308 5.317 RESID 312 (C): H 7.352 7.352 8.233 -0.881 RESID 313 (L): N 131.350 131.350 127.345 4.005 RESID 313 (L): HA 3.837 3.837 4.116 -0.279 RESID 313 (L): C 177.490 177.490 178.246 -0.756 RESID 313 (L): CA 57.097 57.097 57.550 -0.453 RESID 313 (L): CB 42.940 42.940 41.655 1.285 RESID 313 (L): H 8.618 8.618 8.544 0.074 RESID 314 (L): N 118.835 118.835 116.931 1.904 RESID 314 (L): HA 4.379 4.379 4.055 0.324 RESID 314 (L): C 178.028 178.028 177.782 0.246 RESID 314 (L): CA 56.444 56.444 56.950 -0.506 RESID 314 (L): CB 42.651 42.651 41.893 0.758 RESID 314 (L): H 8.416 8.416 7.980 0.436 RESID 315 (C): N 117.699 117.699 113.360 4.339 RESID 315 (C): HA 4.987 4.987 4.639 0.348 RESID 315 (C): C 178.187 178.187 174.932 3.255 RESID 315 (C): CA 58.518 58.518 58.313 0.205 RESID 315 (C): CB 31.441 31.441 30.119 1.322 RESID 315 (C): H 8.083 8.083 7.365 0.718 RESID 316 (G): N 113.759 113.759 110.181 3.578 RESID 316 (G): C 177.322 177.322 175.092 2.230 RESID 316 (G): CA 46.379 46.379 45.441 0.938 RESID 316 (G): H 7.964 7.964 8.338 -0.374 RESID 317 (S): N 116.224 116.224 115.212 1.012 RESID 317 (S): HA 4.799 4.799 4.309 0.490 RESID 317 (S): C 173.213 173.213 175.847 -2.634 RESID 317 (S): CA 56.714 56.714 59.913 -3.199 RESID 317 (S): CB 65.016 65.016 63.480 1.536 RESID 317 (S): H 8.396 8.396 8.414 -0.018 RESID 318 (G): N 115.779 115.779 107.264 8.515 RESID 318 (G): C 175.280 175.280 175.794 -0.514 RESID 318 (G): CA 44.964 44.964 45.494 -0.530 RESID 318 (G): H 8.995 8.995 8.648 0.347 RESID 319 (N): N 117.359 117.359 119.823 -2.464 RESID 319 (N): HA 4.755 4.755 4.558 0.197 RESID 319 (N): C 174.299 174.299 176.171 -1.872 RESID 319 (N): CA 52.580 52.580 55.292 -2.712 RESID 319 (N): CB 38.665 38.665 38.343 0.322 RESID 319 (N): H 8.100 8.100 8.415 -0.315 RESID 320 (D): N 117.365 117.365 118.235 -0.870 RESID 320 (D): HA 4.273 4.273 4.449 -0.176 RESID 320 (D): C 173.489 173.489 177.924 -4.435 RESID 320 (D): CA 55.882 55.882 55.858 0.024 RESID 320 (D): CB 40.111 40.111 39.220 0.891 RESID 320 (D): H 9.018 9.018 8.859 0.159 RESID 321 (E): N 117.886 117.886 120.879 -2.993 RESID 321 (E): HA 3.803 3.803 4.077 -0.274 RESID 321 (E): C 177.041 177.041 178.739 -1.698 RESID 321 (E): CA 59.903 59.903 59.153 0.750 RESID 321 (E): CB 28.634 28.634 29.517 -0.883 RESID 321 (E): H 9.270 9.270 7.675 1.595 RESID 322 (D): N 118.832 118.832 119.648 -0.816 RESID 322 (D): HA 4.357 4.357 4.510 -0.153 RESID 322 (D): C 178.105 178.105 177.437 0.668 RESID 322 (D): CA 55.433 55.433 56.458 -1.024 RESID 322 (D): CB 39.282 39.282 40.664 -1.382 RESID 322 (D): H 8.963 8.963 7.829 1.134 RESID 323 (R): N 119.537 119.537 117.057 2.480 RESID 323 (R): HA 4.305 4.305 4.530 -0.225 RESID 323 (R): C 176.878 176.878 175.537 1.341 RESID 323 (R): CA 54.828 54.828 54.731 0.097 RESID 323 (R): CB 30.492 30.492 31.006 -0.513 RESID 323 (R): H 8.036 8.036 7.994 0.042 RESID 324 (L): N 122.512 122.512 122.761 -0.249 RESID 324 (L): HA 4.128 4.128 4.332 -0.204 RESID 324 (L): C 173.644 173.644 175.641 -1.997 RESID 324 (L): CA 54.516 54.516 55.084 -0.568 RESID 324 (L): CB 43.186 43.186 42.684 0.503 RESID 324 (L): H 7.184 7.184 7.413 -0.229 RESID 325 (L): N 127.850 127.850 128.139 -0.289 RESID 325 (L): HA 4.085 4.085 4.567 -0.482 RESID 325 (L): C 174.639 174.639 174.920 -0.281 RESID 325 (L): CA 53.501 53.501 53.603 -0.102 RESID 325 (L): CB 42.882 42.882 44.644 -1.762 RESID 325 (L): H 8.663 8.663 8.839 -0.176 RESID 326 (L): N 123.988 123.988 122.069 1.919 RESID 326 (L): C 175.138 175.138 175.949 -0.811 RESID 326 (L): CA 53.510 53.510 53.368 0.142 RESID 326 (L): CB 43.439 43.439 42.397 1.042 RESID 326 (L): H 8.139 8.139 7.919 0.220 RESID 327 (C): N 129.096 129.096 123.794 5.302 RESID 327 (C): HA 4.669 4.669 4.901 -0.232 RESID 327 (C): C 176.283 176.283 176.137 0.146 RESID 327 (C): CA 60.241 60.241 57.884 2.357 RESID 327 (C): CB 30.977 30.977 27.538 3.438 RESID 327 (C): H 8.955 8.955 8.418 0.537 RESID 328 (D): N 130.207 130.207 129.740 0.467 RESID 328 (D): HA 4.548 4.548 4.478 0.070 RESID 328 (D): C 176.845 176.845 177.858 -1.013 RESID 328 (D): CA 56.716 56.716 56.508 0.208 RESID 328 (D): CB 41.709 41.709 40.852 0.857 RESID 328 (D): H 9.120 9.120 9.797 -0.677 RESID 329 (G): N 113.572 113.572 106.912 6.660 RESID 329 (G): C 176.990 176.990 174.372 2.618 RESID 329 (G): CA 46.091 46.091 46.030 0.061 RESID 329 (G): H 9.925 9.925 8.353 1.572 RESID 330 (C): N 120.909 120.909 116.342 4.567 RESID 330 (C): HA 4.750 4.750 4.677 0.073 RESID 330 (C): C 174.598 174.598 172.807 1.791 RESID 330 (C): CA 58.591 58.591 56.980 1.611 RESID 330 (C): CB 32.793 32.793 29.644 3.149 RESID 330 (C): H 7.754 7.754 7.620 0.134 RESID 331 (D): N 119.370 119.370 122.859 -3.489 RESID 331 (D): HA 4.630 4.630 4.464 0.166 RESID 331 (D): C 175.019 175.019 175.138 -0.119 RESID 331 (D): CA 56.240 56.240 55.160 1.080 RESID 331 (D): CB 41.098 41.098 39.712 1.385 RESID 331 (D): H 8.124 8.124 8.465 -0.341 RESID 332 (D): N 123.056 123.056 125.013 -1.957 RESID 332 (D): HA 4.784 4.784 4.827 -0.043 RESID 332 (D): C 174.899 174.899 174.461 0.438 RESID 332 (D): CA 55.577 55.577 53.349 2.228 RESID 332 (D): CB 42.723 42.723 44.280 -1.557 RESID 332 (D): H 8.655 8.655 8.121 0.534 RESID 333 (S): N 114.384 114.384 119.871 -5.487 RESID 333 (S): HA 5.805 5.805 5.281 0.524 RESID 333 (S): C 175.056 175.056 173.229 1.827 RESID 333 (S): CA 56.956 56.956 56.775 0.181 RESID 333 (S): CB 65.816 65.816 65.631 0.185 RESID 333 (S): H 8.048 8.048 8.501 -0.453 RESID 334 (Y): N 119.063 119.063 118.004 1.059 RESID 334 (Y): HA 5.348 5.348 4.755 0.593 RESID 334 (Y): C 172.769 172.769 173.928 -1.159 RESID 334 (Y): CA 56.301 56.301 55.344 0.957 RESID 334 (Y): CB 44.519 44.519 39.797 4.722 RESID 334 (Y): H 8.524 8.524 8.002 0.522 RESID 335 (H): N 122.478 122.478 120.722 1.756 RESID 335 (H): HA 5.073 5.073 4.665 0.408 RESID 335 (H): C 176.248 176.248 177.313 -1.065 RESID 335 (H): CA 57.819 57.819 55.239 2.580 RESID 335 (H): CB 30.751 30.751 30.415 0.337 RESID 335 (H): H 9.094 9.094 7.944 1.150 RESID 336 (T): N 113.249 113.249 115.619 -2.370 RESID 336 (T): HA 3.540 3.540 4.024 -0.483 RESID 336 (T): C 178.618 178.618 174.420 4.198 RESID 336 (T): CA 64.925 64.925 65.336 -0.411 RESID 336 (T): CB 66.144 66.144 69.041 -2.897 RESID 336 (T): H 8.774 8.774 8.259 0.515 RESID 337 (F): N 111.508 111.508 113.017 -1.509 RESID 337 (F): HA 4.614 4.614 5.146 -0.532 RESID 337 (F): C 176.411 176.411 175.232 1.179 RESID 337 (F): CA 56.120 56.120 54.721 1.399 RESID 337 (F): CB 37.613 37.613 38.069 -0.456 RESID 337 (F): H 6.404 6.404 6.934 -0.530 RESID 338 (C): N 123.999 123.999 117.803 6.196 RESID 338 (C): HA 4.333 4.333 4.789 -0.456 RESID 338 (C): C 176.704 176.704 173.514 3.190 RESID 338 (C): CA 61.911 61.911 57.248 4.663 RESID 338 (C): CB 31.093 31.093 27.527 3.566 RESID 338 (C): H 7.242 7.242 7.294 -0.052 RESID 339 (L): N 119.805 119.805 120.302 -0.497 RESID 339 (L): HA 3.905 3.905 4.364 -0.459 RESID 339 (L): C 174.380 174.380 174.736 -0.356 RESID 339 (L): CA 55.500 55.500 55.848 -0.348 RESID 339 (L): CB 44.091 44.091 43.731 0.360 RESID 339 (L): H 6.373 6.373 7.564 -1.191 RESID 340 (I): N 118.573 118.573 115.366 3.207 RESID 340 (I): HA 4.187 4.187 4.348 -0.161 RESID 340 (I): C 175.079 175.079 174.060 1.019 RESID 340 (I): CA 57.800 57.800 57.669 0.132 RESID 340 (I): CB 40.240 40.240 39.020 1.220 RESID 340 (I): H 7.902 7.902 7.308 0.594 RESID 342 (P): CA 62.879 62.879 64.107 -1.228 RESID 342 (P): CB 32.179 32.179 31.926 0.253 RESID 343 (L): N 120.513 120.513 119.026 1.487 RESID 343 (L): HA 4.409 4.409 4.567 -0.158 RESID 343 (L): C 177.584 177.584 177.538 0.046 RESID 343 (L): CA 53.509 53.509 54.361 -0.852 RESID 343 (L): CB 43.383 43.383 43.197 0.186 RESID 343 (L): H 7.545 7.545 7.776 -0.231 RESID 344 (H): HA 4.348 4.348 4.361 -0.013 RESID 344 (H): CA 57.627 57.627 58.447 -0.820 RESID 344 (H): CB 30.363 30.363 30.140 0.223 RESID 345 (D): N 117.422 117.422 119.136 -1.714 RESID 345 (D): HA 4.740 4.740 4.663 0.077 RESID 345 (D): C 174.506 174.506 175.893 -1.387 RESID 345 (D): CA 52.254 52.254 53.661 -1.407 RESID 345 (D): CB 43.198 43.198 40.974 2.224 RESID 345 (D): H 7.611 7.611 8.059 -0.448 RESID 346 (V): N 123.018 123.018 127.102 -4.084 RESID 346 (V): HA 3.820 3.820 4.080 -0.260 RESID 346 (V): C 174.750 174.750 175.035 -0.285 RESID 346 (V): CA 60.735 60.735 59.791 0.944 RESID 346 (V): CB 32.284 32.284 31.206 1.077 RESID 346 (V): H 8.531 8.531 8.244 0.287 RESID 347 (P): HA 4.345 4.345 4.513 -0.168 RESID 347 (P): CA 62.910 62.910 62.701 0.209 RESID 347 (P): CB 32.179 32.179 32.380 -0.201 RESID 348 (K): N 122.040 122.040 122.440 -0.400 RESID 348 (K): HA 4.265 4.265 4.341 -0.076 RESID 348 (K): C 176.355 176.355 177.427 -1.072 RESID 348 (K): CA 55.928 55.928 56.635 -0.707 RESID 348 (K): CB 32.714 32.714 32.750 -0.036 RESID 348 (K): H 8.483 8.483 8.351 0.132 RESID 349 (G): N 110.439 110.439 109.647 0.792 RESID 349 (G): C 177.224 177.224 173.031 4.193 RESID 349 (G): CA 44.732 44.732 44.353 0.379 RESID 349 (G): H 8.103 8.103 8.158 -0.055 RESID 350 (D): N 121.630 121.630 120.582 1.048 RESID 350 (D): HA 4.542 4.542 4.644 -0.102 RESID 350 (D): C 172.943 172.943 175.712 -2.769 RESID 350 (D): CA 54.611 54.611 53.745 0.866 RESID 350 (D): CB 41.333 41.333 41.740 -0.407 RESID 350 (D): H 8.253 8.253 8.411 -0.158 RESID 351 (W): N 126.420 126.420 125.839 0.581 RESID 351 (W): HA 4.336 4.336 4.627 -0.291 RESID 351 (W): C 175.474 175.474 175.251 0.223 RESID 351 (W): CA 60.012 60.012 58.026 1.986 RESID 351 (W): CB 30.379 30.379 30.973 -0.594 RESID 351 (W): H 9.050 9.050 8.504 0.546 RESID 352 (R): N 125.212 125.212 123.529 1.683 RESID 352 (R): HA 4.915 4.915 4.905 0.010 RESID 352 (R): C 173.419 173.419 174.656 -1.237 RESID 352 (R): CA 52.612 52.612 53.908 -1.296 RESID 352 (R): CB 33.712 33.712 32.887 0.825 RESID 352 (R): H 6.581 6.581 7.623 -1.042 RESID 353 (C): N 126.478 126.478 122.409 4.069 RESID 353 (C): HA 3.573 3.573 4.714 -1.141 RESID 353 (C): C 173.614 173.614 176.085 -2.471 RESID 353 (C): CA 56.747 56.747 57.127 -0.379 RESID 353 (C): CB 29.965 29.965 26.182 3.783 RESID 353 (C): H 8.982 8.982 8.843 0.139 RESID 354 (P): CA 65.437 65.437 65.631 -0.194 RESID 354 (P): CB 32.226 32.226 31.774 0.452 RESID 355 (K): N 119.965 119.965 116.963 3.002 RESID 355 (K): HA 4.006 4.006 4.147 -0.141 RESID 355 (K): C 179.592 179.592 178.397 1.195 RESID 355 (K): CA 59.630 59.630 58.855 0.775 RESID 355 (K): CB 32.384 32.384 31.097 1.287 RESID 355 (K): H 7.800 7.800 8.371 -0.571 RESID 356 (C): N 125.452 125.452 117.526 7.926 RESID 356 (C): HA 3.771 3.771 4.357 -0.586 RESID 356 (C): C 179.399 179.399 177.051 2.348 RESID 356 (C): CA 65.376 65.376 60.718 4.658 RESID 356 (C): CB 28.206 28.206 25.607 2.599 RESID 356 (C): H 8.513 8.513 7.793 0.720 RESID 357 (L): N 120.480 120.480 123.327 -2.847 RESID 357 (L): HA 3.869 3.869 4.036 -0.167 RESID 357 (L): C 179.011 179.011 179.128 -0.117 RESID 357 (L): CA 56.974 56.974 57.731 -0.757 RESID 357 (L): CB 41.807 41.807 41.735 0.072 RESID 357 (L): H 8.181 8.181 7.549 0.632 RESID 358 (A): N 121.422 121.422 121.205 0.217 RESID 358 (A): HA 4.098 4.098 4.026 0.072 RESID 358 (A): C 178.803 178.803 178.876 -0.073 RESID 358 (A): CA 53.684 53.684 54.402 -0.718 RESID 358 (A): CB 18.262 18.262 18.230 0.032 RESID 358 (A): H 7.422 7.422 7.787 -0.365 RESID 359 (Q): N 117.550 117.550 117.546 0.004 RESID 359 (Q): HA 4.110 4.110 4.078 0.032 RESID 359 (Q): C 178.826 178.826 176.855 1.971 RESID 359 (Q): CA 56.722 56.722 57.439 -0.717 RESID 359 (Q): CB 29.099 29.099 28.958 0.141 RESID 359 (Q): H 7.545 7.545 8.055 -0.510 N HA C CA CB H RESID 308 (D): 4.078 -0.204 -0.841 0.101 0.143 0.044 RESID 309 (L): -0.602 0.073 -1.775 -1.778 0.321 -0.839 RESID 310 (Y): 4.648 -0.093 2.061 -0.466 -2.016 0.322 RESID 311 (V): -0.862 -0.593 0.386 -0.910 -0.462 -0.227 RESID 312 (C): 4.539 -0.681 -1.879 0.272 5.317 -0.881 RESID 313 (L): 4.005 -0.279 -0.756 -0.453 1.285 0.074 RESID 314 (L): 1.904 0.324 0.246 -0.506 0.758 0.436 RESID 315 (C): 4.339 0.348 3.255 0.205 1.322 0.718 RESID 316 (G): 3.578 ----- 2.230 0.938 ----- -0.374 RESID 317 (S): 1.012 0.490 -2.634 -3.199 1.536 -0.018 RESID 318 (G): 8.515 ----- -0.514 -0.530 ----- 0.347 RESID 319 (N): -2.464 0.197 -1.872 -2.712 0.322 -0.315 RESID 320 (D): -0.870 -0.176 -4.435 0.024 0.891 0.159 RESID 321 (E): -2.993 -0.274 -1.698 0.750 -0.883 1.595 RESID 322 (D): -0.816 -0.153 0.668 -1.024 -1.382 1.134 RESID 323 (R): 2.480 -0.225 1.341 0.097 -0.513 0.042 RESID 324 (L): -0.249 -0.204 -1.997 -0.568 0.503 -0.229 RESID 325 (L): -0.289 -0.482 -0.281 -0.102 -1.762 -0.176 RESID 326 (L): 1.919 ----- -0.811 0.142 1.042 0.220 RESID 327 (C): 5.302 -0.232 0.146 2.357 3.438 0.537 RESID 328 (D): 0.467 0.070 -1.013 0.208 0.857 -0.677 RESID 329 (G): 6.660 ----- 2.618 0.061 ----- 1.572 RESID 330 (C): 4.567 0.073 1.791 1.611 3.149 0.134 RESID 331 (D): -3.489 0.166 -0.119 1.080 1.385 -0.341 RESID 332 (D): -1.957 -0.043 0.438 2.228 -1.557 0.534 RESID 333 (S): -5.487 0.524 1.827 0.181 0.185 -0.453 RESID 334 (Y): 1.059 0.593 -1.159 0.957 4.722 0.522 RESID 335 (H): 1.756 0.408 -1.065 2.580 0.337 1.150 RESID 336 (T): -2.370 -0.483 4.198 -0.411 -2.897 0.515 RESID 337 (F): -1.509 -0.532 1.179 1.399 -0.456 -0.530 RESID 338 (C): 6.196 -0.456 3.190 4.663 3.566 -0.052 RESID 339 (L): -0.497 -0.459 -0.356 -0.348 0.360 -1.191 RESID 340 (I): 3.207 -0.161 1.019 0.132 1.220 0.594 RESID 342 (P): ----- ----- ----- -1.228 0.253 ----- RESID 343 (L): 1.487 -0.158 0.046 -0.852 0.186 -0.231 RESID 344 (H): ----- -0.013 ----- -0.820 0.223 ----- RESID 345 (D): -1.714 0.077 -1.387 -1.407 2.224 -0.448 RESID 346 (V): -4.084 -0.260 -0.285 0.944 1.077 0.287 RESID 347 (P): ----- -0.168 ----- 0.209 -0.201 ----- RESID 348 (K): -0.400 -0.076 -1.072 -0.707 -0.036 0.132 RESID 349 (G): 0.792 ----- 4.193 0.379 ----- -0.055 RESID 350 (D): 1.048 -0.102 -2.769 0.866 -0.407 -0.158 RESID 351 (W): 0.581 -0.291 0.223 1.986 -0.594 0.546 RESID 352 (R): 1.683 0.010 -1.237 -1.296 0.825 -1.042 RESID 353 (C): 4.069 -1.141 -2.471 -0.379 3.783 0.139 RESID 354 (P): ----- ----- ----- -0.194 0.452 ----- RESID 355 (K): 3.002 -0.141 1.195 0.775 1.287 -0.571 RESID 356 (C): 7.926 -0.586 2.348 4.658 2.599 0.720 RESID 357 (L): -2.847 -0.167 -0.117 -0.757 0.072 0.632 RESID 358 (A): 0.217 0.072 -0.073 -0.718 0.032 -0.365 RESID 359 (Q): 0.004 0.032 1.971 -0.717 0.141 -0.510 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 48 Average Difference: -1.161 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 45 Average Difference: 0.117 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.860 ppm Count: 48 Average Difference: -0.121 +/- 1.876 ppm DATA CS_STAT_INFO CA RMS: 1.453 ppm Count: 52 Average Difference: -0.125 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 1.771 ppm Count: 48 Average Difference: -0.697 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 48 Average Difference: -0.061 +/- 0.617 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.353 -1.174 RESID 307 (V): HA 3.991 3.991 4.007 -0.016 RESID 307 (V): C 177.476 177.476 175.532 1.944 RESID 307 (V): CA 62.065 62.065 64.365 -2.300 RESID 307 (V): CB 32.788 32.788 31.872 0.916 RESID 307 (V): H 7.872 7.872 8.108 -0.236 RESID 308 (D): N 123.079 123.079 116.638 6.441 RESID 308 (D): HA 4.404 4.404 4.530 -0.126 RESID 308 (D): C 175.590 175.590 176.820 -1.230 RESID 308 (D): CA 54.414 54.414 53.922 0.492 RESID 308 (D): CB 41.163 41.163 39.682 1.481 RESID 308 (D): H 8.107 8.107 8.448 -0.341 RESID 309 (L): N 121.827 121.827 120.371 1.456 RESID 309 (L): HA 4.122 4.122 4.006 0.116 RESID 309 (L): C 175.120 175.120 176.033 -0.913 RESID 309 (L): CA 54.941 54.941 57.151 -2.209 RESID 309 (L): CB 42.747 42.747 42.699 0.048 RESID 309 (L): H 7.782 7.782 7.393 0.389 RESID 310 (Y): N 121.643 121.643 117.242 4.401 RESID 310 (Y): HA 4.488 4.488 4.592 -0.104 RESID 310 (Y): C 176.521 176.521 174.598 1.923 RESID 310 (Y): CA 57.274 57.274 57.788 -0.514 RESID 310 (Y): CB 38.499 38.499 40.098 -1.599 RESID 310 (Y): H 7.972 7.972 7.684 0.288 RESID 311 (V): N 116.085 116.085 117.649 -1.564 RESID 311 (V): HA 3.942 3.942 4.536 -0.594 RESID 311 (V): C 174.625 174.625 174.105 0.520 RESID 311 (V): CA 59.412 59.412 58.836 0.576 RESID 311 (V): CB 35.267 35.267 34.981 0.286 RESID 311 (V): H 7.770 7.770 8.159 -0.389 RESID 312 (C): N 125.869 125.869 121.152 4.717 RESID 312 (C): HA 3.687 3.687 4.416 -0.729 RESID 312 (C): C 173.885 173.885 175.950 -2.065 RESID 312 (C): CA 58.177 58.177 58.111 0.066 RESID 312 (C): CB 31.625 31.625 25.960 5.665 RESID 312 (C): H 7.352 7.352 8.750 -1.398 RESID 313 (L): N 131.350 131.350 127.449 3.901 RESID 313 (L): HA 3.837 3.837 4.091 -0.254 RESID 313 (L): C 177.490 177.490 178.006 -0.516 RESID 313 (L): CA 57.097 57.097 57.442 -0.345 RESID 313 (L): CB 42.940 42.940 41.846 1.094 RESID 313 (L): H 8.618 8.618 8.503 0.115 RESID 314 (L): N 118.835 118.835 117.114 1.721 RESID 314 (L): HA 4.379 4.379 4.092 0.287 RESID 314 (L): C 178.028 178.028 177.454 0.574 RESID 314 (L): CA 56.444 56.444 56.827 -0.383 RESID 314 (L): CB 42.651 42.651 42.017 0.634 RESID 314 (L): H 8.416 8.416 8.063 0.353 RESID 315 (C): N 117.699 117.699 113.490 4.209 RESID 315 (C): HA 4.987 4.987 4.786 0.201 RESID 315 (C): C 178.187 178.187 175.354 2.833 RESID 315 (C): CA 58.518 58.518 58.500 0.018 RESID 315 (C): CB 31.441 31.441 30.457 0.984 RESID 315 (C): H 8.083 8.083 7.429 0.654 RESID 316 (G): N 113.759 113.759 110.495 3.264 RESID 316 (G): C 177.322 177.322 174.731 2.591 RESID 316 (G): CA 46.379 46.379 45.476 0.903 RESID 316 (G): H 7.964 7.964 8.399 -0.435 RESID 317 (S): N 116.224 116.224 115.675 0.549 RESID 317 (S): HA 4.799 4.799 4.314 0.485 RESID 317 (S): C 173.213 173.213 176.103 -2.890 RESID 317 (S): CA 56.714 56.714 60.397 -3.683 RESID 317 (S): CB 65.016 65.016 63.841 1.175 RESID 317 (S): H 8.396 8.396 8.620 -0.224 RESID 318 (G): N 115.779 115.779 107.460 8.319 RESID 318 (G): C 175.280 175.280 175.149 0.131 RESID 318 (G): CA 44.964 44.964 45.416 -0.452 RESID 318 (G): H 8.995 8.995 8.302 0.693 RESID 319 (N): N 117.359 117.359 118.562 -1.203 RESID 319 (N): HA 4.755 4.755 4.747 0.008 RESID 319 (N): C 174.299 174.299 175.211 -0.912 RESID 319 (N): CA 52.580 52.580 53.960 -1.380 RESID 319 (N): CB 38.665 38.665 38.911 -0.246 RESID 319 (N): H 8.100 8.100 8.426 -0.326 RESID 320 (D): N 117.365 117.365 118.535 -1.170 RESID 320 (D): HA 4.273 4.273 4.530 -0.257 RESID 320 (D): C 173.489 173.489 177.271 -3.782 RESID 320 (D): CA 55.882 55.882 54.741 1.141 RESID 320 (D): CB 40.111 40.111 39.408 0.703 RESID 320 (D): H 9.018 9.018 8.631 0.387 RESID 321 (E): N 117.886 117.886 120.477 -2.591 RESID 321 (E): HA 3.803 3.803 4.055 -0.252 RESID 321 (E): C 177.041 177.041 178.247 -1.206 RESID 321 (E): CA 59.903 59.903 59.064 0.839 RESID 321 (E): CB 28.634 28.634 29.516 -0.882 RESID 321 (E): H 9.270 9.270 7.924 1.346 RESID 322 (D): N 118.832 118.832 119.773 -0.941 RESID 322 (D): HA 4.357 4.357 4.447 -0.090 RESID 322 (D): C 178.105 178.105 177.244 0.861 RESID 322 (D): CA 55.433 55.433 56.600 -1.167 RESID 322 (D): CB 39.282 39.282 40.627 -1.345 RESID 322 (D): H 8.963 8.963 7.787 1.176 RESID 323 (R): N 119.537 119.537 115.822 3.715 RESID 323 (R): HA 4.305 4.305 4.490 -0.185 RESID 323 (R): C 176.878 176.878 175.439 1.439 RESID 323 (R): CA 54.828 54.828 54.685 0.143 RESID 323 (R): CB 30.492 30.492 31.214 -0.722 RESID 323 (R): H 8.036 8.036 7.795 0.241 RESID 324 (L): N 122.512 122.512 122.916 -0.404 RESID 324 (L): HA 4.128 4.128 4.381 -0.253 RESID 324 (L): C 173.644 173.644 175.688 -2.044 RESID 324 (L): CA 54.516 54.516 54.813 -0.297 RESID 324 (L): CB 43.186 43.186 42.527 0.659 RESID 324 (L): H 7.184 7.184 7.299 -0.115 RESID 325 (L): N 127.850 127.850 128.300 -0.450 RESID 325 (L): HA 4.085 4.085 4.354 -0.269 RESID 325 (L): C 174.639 174.639 175.362 -0.723 RESID 325 (L): CA 53.501 53.501 53.043 0.458 RESID 325 (L): CB 42.882 42.882 42.862 0.020 RESID 325 (L): H 8.663 8.663 8.219 0.444 RESID 326 (L): N 123.988 123.988 123.818 0.170 RESID 326 (L): C 175.138 175.138 176.228 -1.090 RESID 326 (L): CA 53.510 53.510 53.406 0.104 RESID 326 (L): CB 43.439 43.439 43.843 -0.404 RESID 326 (L): H 8.139 8.139 8.135 0.004 RESID 327 (C): N 129.096 129.096 128.118 0.978 RESID 327 (C): HA 4.669 4.669 4.979 -0.310 RESID 327 (C): C 176.283 176.283 176.252 0.031 RESID 327 (C): CA 60.241 60.241 58.136 2.105 RESID 327 (C): CB 30.977 30.977 27.023 3.954 RESID 327 (C): H 8.955 8.955 8.933 0.022 RESID 328 (D): N 130.207 130.207 129.278 0.929 RESID 328 (D): HA 4.548 4.548 4.466 0.082 RESID 328 (D): C 176.845 176.845 177.867 -1.022 RESID 328 (D): CA 56.716 56.716 56.714 0.002 RESID 328 (D): CB 41.709 41.709 40.785 0.924 RESID 328 (D): H 9.120 9.120 8.375 0.745 RESID 329 (G): N 113.572 113.572 107.466 6.106 RESID 329 (G): C 176.990 176.990 174.250 2.740 RESID 329 (G): CA 46.091 46.091 45.909 0.182 RESID 329 (G): H 9.925 9.925 8.273 1.652 RESID 330 (C): N 120.909 120.909 115.001 5.908 RESID 330 (C): HA 4.750 4.750 4.702 0.048 RESID 330 (C): C 174.598 174.598 173.128 1.470 RESID 330 (C): CA 58.591 58.591 57.337 1.254 RESID 330 (C): CB 32.793 32.793 30.459 2.334 RESID 330 (C): H 7.754 7.754 7.518 0.236 RESID 331 (D): N 119.370 119.370 122.982 -3.612 RESID 331 (D): HA 4.630 4.630 4.590 0.040 RESID 331 (D): C 175.019 175.019 175.158 -0.139 RESID 331 (D): CA 56.240 56.240 55.205 1.035 RESID 331 (D): CB 41.098 41.098 39.972 1.126 RESID 331 (D): H 8.124 8.124 8.512 -0.388 RESID 332 (D): N 123.056 123.056 123.179 -0.123 RESID 332 (D): HA 4.784 4.784 4.864 -0.080 RESID 332 (D): C 174.899 174.899 174.775 0.124 RESID 332 (D): CA 55.577 55.577 53.368 2.209 RESID 332 (D): CB 42.723 42.723 44.029 -1.306 RESID 332 (D): H 8.655 8.655 8.215 0.440 RESID 333 (S): N 114.384 114.384 120.872 -6.488 RESID 333 (S): HA 5.805 5.805 5.665 0.140 RESID 333 (S): C 175.056 175.056 173.445 1.611 RESID 333 (S): CA 56.956 56.956 57.405 -0.449 RESID 333 (S): CB 65.816 65.816 65.355 0.461 RESID 333 (S): H 8.048 8.048 8.659 -0.611 RESID 334 (Y): N 119.063 119.063 119.018 0.045 RESID 334 (Y): HA 5.348 5.348 4.792 0.556 RESID 334 (Y): C 172.769 172.769 173.661 -0.892 RESID 334 (Y): CA 56.301 56.301 55.691 0.610 RESID 334 (Y): CB 44.519 44.519 40.064 4.455 RESID 334 (Y): H 8.524 8.524 8.061 0.463 RESID 335 (H): N 122.478 122.478 120.280 2.198 RESID 335 (H): HA 5.073 5.073 4.957 0.116 RESID 335 (H): C 176.248 176.248 177.197 -0.949 RESID 335 (H): CA 57.819 57.819 54.624 3.195 RESID 335 (H): CB 30.751 30.751 31.003 -0.252 RESID 335 (H): H 9.094 9.094 7.821 1.273 RESID 336 (T): N 113.249 113.249 114.401 -1.152 RESID 336 (T): HA 3.540 3.540 4.261 -0.721 RESID 336 (T): C 178.618 178.618 174.423 4.195 RESID 336 (T): CA 64.925 64.925 64.567 0.358 RESID 336 (T): CB 66.144 66.144 68.826 -2.682 RESID 336 (T): H 8.774 8.774 8.697 0.077 RESID 337 (F): N 111.508 111.508 114.559 -3.051 RESID 337 (F): HA 4.614 4.614 5.236 -0.622 RESID 337 (F): C 176.411 176.411 175.229 1.182 RESID 337 (F): CA 56.120 56.120 55.715 0.405 RESID 337 (F): CB 37.613 37.613 39.033 -1.420 RESID 337 (F): H 6.404 6.404 7.331 -0.927 RESID 338 (C): N 123.999 123.999 119.462 4.537 RESID 338 (C): HA 4.333 4.333 4.741 -0.408 RESID 338 (C): C 176.704 176.704 173.789 2.915 RESID 338 (C): CA 61.911 61.911 57.644 4.267 RESID 338 (C): CB 31.093 31.093 27.131 3.962 RESID 338 (C): H 7.242 7.242 7.339 -0.097 RESID 339 (L): N 119.805 119.805 120.499 -0.694 RESID 339 (L): HA 3.905 3.905 4.484 -0.579 RESID 339 (L): C 174.380 174.380 174.961 -0.581 RESID 339 (L): CA 55.500 55.500 56.115 -0.615 RESID 339 (L): CB 44.091 44.091 43.954 0.137 RESID 339 (L): H 6.373 6.373 7.857 -1.484 RESID 340 (I): N 118.573 118.573 115.862 2.711 RESID 340 (I): HA 4.187 4.187 4.742 -0.555 RESID 340 (I): C 175.079 175.079 174.382 0.697 RESID 340 (I): CA 57.800 57.800 58.120 -0.320 RESID 340 (I): CB 40.240 40.240 39.733 0.507 RESID 340 (I): H 7.902 7.902 7.753 0.149 RESID 342 (P): CA 62.879 62.879 63.865 -0.986 RESID 342 (P): CB 32.179 32.179 32.316 -0.137 RESID 343 (L): N 120.513 120.513 118.951 1.562 RESID 343 (L): HA 4.409 4.409 4.465 -0.056 RESID 343 (L): C 177.584 177.584 176.774 0.810 RESID 343 (L): CA 53.509 53.509 55.342 -1.833 RESID 343 (L): CB 43.383 43.383 43.242 0.141 RESID 343 (L): H 7.545 7.545 8.061 -0.516 RESID 344 (H): HA 4.348 4.348 4.870 -0.522 RESID 344 (H): CA 57.627 57.627 55.800 1.827 RESID 344 (H): CB 30.363 30.363 30.137 0.227 RESID 345 (D): N 117.422 117.422 123.696 -6.274 RESID 345 (D): HA 4.740 4.740 4.730 0.010 RESID 345 (D): C 174.506 174.506 175.585 -1.079 RESID 345 (D): CA 52.254 52.254 53.133 -0.878 RESID 345 (D): CB 43.198 43.198 43.849 -0.651 RESID 345 (D): H 7.611 7.611 8.253 -0.642 RESID 346 (V): N 123.018 123.018 118.520 4.498 RESID 346 (V): HA 3.820 3.820 4.394 -0.574 RESID 346 (V): C 174.750 174.750 174.602 0.148 RESID 346 (V): CA 60.735 60.735 60.092 0.643 RESID 346 (V): CB 32.284 32.284 31.810 0.474 RESID 346 (V): H 8.531 8.531 8.193 0.338 RESID 347 (P): HA 4.345 4.345 4.020 0.325 RESID 347 (P): CA 62.910 62.910 62.614 0.296 RESID 347 (P): CB 32.179 32.179 32.006 0.173 RESID 348 (K): N 122.040 122.040 122.156 -0.116 RESID 348 (K): HA 4.265 4.265 4.521 -0.256 RESID 348 (K): C 176.355 176.355 176.951 -0.596 RESID 348 (K): CA 55.928 55.928 55.642 0.286 RESID 348 (K): CB 32.714 32.714 35.030 -2.316 RESID 348 (K): H 8.483 8.483 8.452 0.031 RESID 349 (G): N 110.439 110.439 109.825 0.614 RESID 349 (G): C 177.224 177.224 173.925 3.299 RESID 349 (G): CA 44.732 44.732 44.883 -0.151 RESID 349 (G): H 8.103 8.103 8.418 -0.315 RESID 350 (D): N 121.630 121.630 120.586 1.044 RESID 350 (D): HA 4.542 4.542 4.547 -0.005 RESID 350 (D): C 172.943 172.943 175.821 -2.878 RESID 350 (D): CA 54.611 54.611 54.680 -0.069 RESID 350 (D): CB 41.333 41.333 41.166 0.167 RESID 350 (D): H 8.253 8.253 8.432 -0.179 RESID 351 (W): N 126.420 126.420 125.092 1.328 RESID 351 (W): HA 4.336 4.336 4.673 -0.337 RESID 351 (W): C 175.474 175.474 174.772 0.702 RESID 351 (W): CA 60.012 60.012 57.002 3.010 RESID 351 (W): CB 30.379 30.379 31.105 -0.726 RESID 351 (W): H 9.050 9.050 8.567 0.483 RESID 352 (R): N 125.212 125.212 126.385 -1.173 RESID 352 (R): HA 4.915 4.915 4.622 0.293 RESID 352 (R): C 173.419 173.419 174.951 -1.532 RESID 352 (R): CA 52.612 52.612 54.227 -1.615 RESID 352 (R): CB 33.712 33.712 33.904 -0.192 RESID 352 (R): H 6.581 6.581 7.820 -1.239 RESID 353 (C): N 126.478 126.478 121.621 4.857 RESID 353 (C): HA 3.573 3.573 4.631 -1.058 RESID 353 (C): C 173.614 173.614 174.948 -1.334 RESID 353 (C): CA 56.747 56.747 56.384 0.363 RESID 353 (C): CB 29.965 29.965 26.465 3.500 RESID 353 (C): H 8.982 8.982 8.332 0.650 RESID 354 (P): CA 65.437 65.437 65.505 -0.068 RESID 354 (P): CB 32.226 32.226 31.639 0.587 RESID 355 (K): N 119.965 119.965 116.231 3.734 RESID 355 (K): HA 4.006 4.006 4.087 -0.081 RESID 355 (K): C 179.592 179.592 178.255 1.337 RESID 355 (K): CA 59.630 59.630 58.787 0.843 RESID 355 (K): CB 32.384 32.384 31.018 1.365 RESID 355 (K): H 7.800 7.800 8.065 -0.265 RESID 356 (C): N 125.452 125.452 118.914 6.538 RESID 356 (C): HA 3.771 3.771 4.269 -0.498 RESID 356 (C): C 179.399 179.399 177.204 2.195 RESID 356 (C): CA 65.376 65.376 62.623 2.753 RESID 356 (C): CB 28.206 28.206 25.806 2.400 RESID 356 (C): H 8.513 8.513 7.577 0.936 RESID 357 (L): N 120.480 120.480 121.077 -0.597 RESID 357 (L): HA 3.869 3.869 4.010 -0.141 RESID 357 (L): C 179.011 179.011 178.760 0.251 RESID 357 (L): CA 56.974 56.974 58.019 -1.044 RESID 357 (L): CB 41.807 41.807 41.698 0.109 RESID 357 (L): H 8.181 8.181 7.669 0.512 RESID 358 (A): N 121.422 121.422 120.363 1.059 RESID 358 (A): HA 4.098 4.098 4.023 0.075 RESID 358 (A): C 178.803 178.803 178.880 -0.077 RESID 358 (A): CA 53.684 53.684 54.431 -0.747 RESID 358 (A): CB 18.262 18.262 17.973 0.289 RESID 358 (A): H 7.422 7.422 7.556 -0.134 RESID 359 (Q): N 117.550 117.550 117.499 0.051 RESID 359 (Q): HA 4.110 4.110 4.061 0.049 RESID 359 (Q): C 178.826 178.826 176.928 1.898 RESID 359 (Q): CA 56.722 56.722 57.425 -0.703 RESID 359 (Q): CB 29.099 29.099 29.091 0.008 RESID 359 (Q): H 7.545 7.545 7.945 -0.400 N HA C CA CB H RESID 308 (D): 6.441 -0.126 -1.230 0.492 1.481 -0.341 RESID 309 (L): 1.456 0.116 -0.913 -2.209 0.048 0.389 RESID 310 (Y): 4.401 -0.104 1.923 -0.514 -1.599 0.288 RESID 311 (V): -1.564 -0.594 0.520 0.576 0.286 -0.389 RESID 312 (C): 4.717 -0.729 -2.065 0.066 5.665 -1.398 RESID 313 (L): 3.901 -0.254 -0.516 -0.345 1.094 0.115 RESID 314 (L): 1.721 0.287 0.574 -0.383 0.634 0.353 RESID 315 (C): 4.209 0.201 2.833 0.018 0.984 0.654 RESID 316 (G): 3.264 ----- 2.591 0.903 ----- -0.435 RESID 317 (S): 0.549 0.485 -2.890 -3.683 1.175 -0.224 RESID 318 (G): 8.319 ----- 0.131 -0.452 ----- 0.693 RESID 319 (N): -1.203 0.008 -0.912 -1.380 -0.246 -0.326 RESID 320 (D): -1.170 -0.257 -3.782 1.141 0.703 0.387 RESID 321 (E): -2.591 -0.252 -1.206 0.839 -0.882 1.346 RESID 322 (D): -0.941 -0.090 0.861 -1.167 -1.345 1.176 RESID 323 (R): 3.715 -0.185 1.439 0.143 -0.722 0.241 RESID 324 (L): -0.404 -0.253 -2.044 -0.297 0.659 -0.115 RESID 325 (L): -0.450 -0.269 -0.723 0.458 0.020 0.444 RESID 326 (L): 0.170 ----- -1.090 0.104 -0.404 0.004 RESID 327 (C): 0.978 -0.310 0.031 2.105 3.954 0.022 RESID 328 (D): 0.929 0.082 -1.022 0.002 0.924 0.745 RESID 329 (G): 6.106 ----- 2.740 0.182 ----- 1.652 RESID 330 (C): 5.908 0.048 1.470 1.254 2.334 0.236 RESID 331 (D): -3.612 0.040 -0.139 1.035 1.126 -0.388 RESID 332 (D): -0.123 -0.080 0.124 2.209 -1.306 0.440 RESID 333 (S): -6.488 0.140 1.611 -0.449 0.461 -0.611 RESID 334 (Y): 0.045 0.556 -0.892 0.610 4.455 0.463 RESID 335 (H): 2.198 0.116 -0.949 3.195 -0.252 1.273 RESID 336 (T): -1.152 -0.721 4.195 0.358 -2.682 0.077 RESID 337 (F): -3.051 -0.622 1.182 0.405 -1.420 -0.927 RESID 338 (C): 4.537 -0.408 2.915 4.267 3.962 -0.097 RESID 339 (L): -0.694 -0.579 -0.581 -0.615 0.137 -1.484 RESID 340 (I): 2.711 -0.555 0.697 -0.320 0.507 0.149 RESID 342 (P): ----- ----- ----- -0.986 -0.137 ----- RESID 343 (L): 1.562 -0.056 0.810 -1.833 0.141 -0.516 RESID 344 (H): ----- -0.522 ----- 1.827 0.227 ----- RESID 345 (D): -6.274 0.010 -1.079 -0.878 -0.651 -0.642 RESID 346 (V): 4.498 -0.574 0.148 0.643 0.474 0.338 RESID 347 (P): ----- 0.325 ----- 0.296 0.173 ----- RESID 348 (K): -0.116 -0.256 -0.596 0.286 -2.316 0.031 RESID 349 (G): 0.614 ----- 3.299 -0.151 ----- -0.315 RESID 350 (D): 1.044 -0.005 -2.878 -0.069 0.167 -0.179 RESID 351 (W): 1.328 -0.337 0.702 3.010 -0.726 0.483 RESID 352 (R): -1.173 0.293 -1.532 -1.615 -0.192 -1.239 RESID 353 (C): 4.857 -1.058 -1.334 0.363 3.500 0.650 RESID 354 (P): ----- ----- ----- -0.068 0.587 ----- RESID 355 (K): 3.734 -0.081 1.337 0.843 1.365 -0.265 RESID 356 (C): 6.538 -0.498 2.195 2.753 2.400 0.936 RESID 357 (L): -0.597 -0.141 0.251 -1.044 0.109 0.512 RESID 358 (A): 1.059 0.075 -0.077 -0.747 0.289 -0.134 RESID 359 (Q): 0.051 0.049 1.898 -0.703 0.008 -0.400 DATA CS_STAT_INFO N RMS: 3.389 ppm Count: 48 Average Difference: -1.225 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 45 Average Difference: 0.158 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.726 ppm Count: 48 Average Difference: -0.208 +/- 1.731 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 52 Average Difference: -0.157 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 48 Average Difference: -0.543 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 48 Average Difference: -0.072 +/- 0.665 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.573 -2.394 RESID 307 (V): HA 3.991 3.991 3.874 0.117 RESID 307 (V): C 177.476 177.476 175.800 1.676 RESID 307 (V): CA 62.065 62.065 63.428 -1.363 RESID 307 (V): CB 32.788 32.788 32.071 0.717 RESID 307 (V): H 7.872 7.872 7.918 -0.046 RESID 308 (D): N 123.079 123.079 114.723 8.356 RESID 308 (D): HA 4.404 4.404 4.359 0.045 RESID 308 (D): C 175.590 175.590 176.183 -0.593 RESID 308 (D): CA 54.414 54.414 54.781 -0.367 RESID 308 (D): CB 41.163 41.163 39.567 1.596 RESID 308 (D): H 8.107 8.107 8.418 -0.311 RESID 309 (L): N 121.827 121.827 118.046 3.781 RESID 309 (L): HA 4.122 4.122 4.033 0.089 RESID 309 (L): C 175.120 175.120 176.197 -1.077 RESID 309 (L): CA 54.941 54.941 56.661 -1.720 RESID 309 (L): CB 42.747 42.747 42.605 0.142 RESID 309 (L): H 7.782 7.782 8.097 -0.315 RESID 310 (Y): N 121.643 121.643 117.441 4.202 RESID 310 (Y): HA 4.488 4.488 4.605 -0.117 RESID 310 (Y): C 176.521 176.521 174.418 2.103 RESID 310 (Y): CA 57.274 57.274 57.809 -0.535 RESID 310 (Y): CB 38.499 38.499 39.600 -1.101 RESID 310 (Y): H 7.972 7.972 7.742 0.230 RESID 311 (V): N 116.085 116.085 116.404 -0.319 RESID 311 (V): HA 3.942 3.942 4.657 -0.715 RESID 311 (V): C 174.625 174.625 174.213 0.412 RESID 311 (V): CA 59.412 59.412 59.113 0.299 RESID 311 (V): CB 35.267 35.267 35.568 -0.301 RESID 311 (V): H 7.770 7.770 8.063 -0.293 RESID 312 (C): N 125.869 125.869 121.306 4.563 RESID 312 (C): HA 3.687 3.687 4.293 -0.606 RESID 312 (C): C 173.885 173.885 176.322 -2.437 RESID 312 (C): CA 58.177 58.177 58.629 -0.452 RESID 312 (C): CB 31.625 31.625 25.590 6.035 RESID 312 (C): H 7.352 7.352 8.534 -1.182 RESID 313 (L): N 131.350 131.350 128.060 3.290 RESID 313 (L): HA 3.837 3.837 3.912 -0.075 RESID 313 (L): C 177.490 177.490 177.907 -0.417 RESID 313 (L): CA 57.097 57.097 57.564 -0.467 RESID 313 (L): CB 42.940 42.940 41.766 1.174 RESID 313 (L): H 8.618 8.618 8.334 0.284 RESID 314 (L): N 118.835 118.835 117.277 1.558 RESID 314 (L): HA 4.379 4.379 4.088 0.291 RESID 314 (L): C 178.028 178.028 177.705 0.323 RESID 314 (L): CA 56.444 56.444 56.831 -0.387 RESID 314 (L): CB 42.651 42.651 41.953 0.698 RESID 314 (L): H 8.416 8.416 7.992 0.424 RESID 315 (C): N 117.699 117.699 114.292 3.407 RESID 315 (C): HA 4.987 4.987 4.821 0.166 RESID 315 (C): C 178.187 178.187 175.453 2.734 RESID 315 (C): CA 58.518 58.518 59.206 -0.688 RESID 315 (C): CB 31.441 31.441 30.558 0.883 RESID 315 (C): H 8.083 8.083 7.616 0.467 RESID 316 (G): N 113.759 113.759 109.362 4.397 RESID 316 (G): C 177.322 177.322 173.185 4.137 RESID 316 (G): CA 46.379 46.379 45.144 1.235 RESID 316 (G): H 7.964 7.964 8.423 -0.459 RESID 317 (S): N 116.224 116.224 114.441 1.783 RESID 317 (S): HA 4.799 4.799 4.788 0.011 RESID 317 (S): C 173.213 173.213 175.095 -1.882 RESID 317 (S): CA 56.714 56.714 55.917 0.797 RESID 317 (S): CB 65.016 65.016 64.902 0.114 RESID 317 (S): H 8.396 8.396 7.868 0.528 RESID 318 (G): N 115.779 115.779 112.331 3.448 RESID 318 (G): C 175.280 175.280 175.801 -0.521 RESID 318 (G): CA 44.964 44.964 46.408 -1.444 RESID 318 (G): H 8.995 8.995 9.104 -0.109 RESID 319 (N): N 117.359 117.359 120.446 -3.087 RESID 319 (N): HA 4.755 4.755 4.523 0.232 RESID 319 (N): C 174.299 174.299 175.968 -1.669 RESID 319 (N): CA 52.580 52.580 56.010 -3.430 RESID 319 (N): CB 38.665 38.665 37.715 0.950 RESID 319 (N): H 8.100 8.100 8.544 -0.444 RESID 320 (D): N 117.365 117.365 120.535 -3.170 RESID 320 (D): HA 4.273 4.273 4.627 -0.354 RESID 320 (D): C 173.489 173.489 177.885 -4.396 RESID 320 (D): CA 55.882 55.882 55.704 0.178 RESID 320 (D): CB 40.111 40.111 40.187 -0.076 RESID 320 (D): H 9.018 9.018 7.911 1.107 RESID 321 (E): N 117.886 117.886 120.923 -3.037 RESID 321 (E): HA 3.803 3.803 4.071 -0.268 RESID 321 (E): C 177.041 177.041 178.642 -1.601 RESID 321 (E): CA 59.903 59.903 59.188 0.715 RESID 321 (E): CB 28.634 28.634 29.551 -0.917 RESID 321 (E): H 9.270 9.270 8.455 0.815 RESID 322 (D): N 118.832 118.832 119.331 -0.499 RESID 322 (D): HA 4.357 4.357 4.515 -0.158 RESID 322 (D): C 178.105 178.105 177.463 0.642 RESID 322 (D): CA 55.433 55.433 56.436 -1.003 RESID 322 (D): CB 39.282 39.282 40.692 -1.410 RESID 322 (D): H 8.963 8.963 7.823 1.140 RESID 323 (R): N 119.537 119.537 116.557 2.980 RESID 323 (R): HA 4.305 4.305 4.535 -0.230 RESID 323 (R): C 176.878 176.878 175.368 1.510 RESID 323 (R): CA 54.828 54.828 55.020 -0.192 RESID 323 (R): CB 30.492 30.492 31.140 -0.647 RESID 323 (R): H 8.036 8.036 7.973 0.063 RESID 324 (L): N 122.512 122.512 122.298 0.214 RESID 324 (L): HA 4.128 4.128 4.316 -0.188 RESID 324 (L): C 173.644 173.644 175.594 -1.950 RESID 324 (L): CA 54.516 54.516 55.009 -0.493 RESID 324 (L): CB 43.186 43.186 42.575 0.611 RESID 324 (L): H 7.184 7.184 7.289 -0.105 RESID 325 (L): N 127.850 127.850 129.140 -1.290 RESID 325 (L): HA 4.085 4.085 4.592 -0.507 RESID 325 (L): C 174.639 174.639 174.834 -0.195 RESID 325 (L): CA 53.501 53.501 53.591 -0.090 RESID 325 (L): CB 42.882 42.882 45.188 -2.306 RESID 325 (L): H 8.663 8.663 8.822 -0.159 RESID 326 (L): N 123.988 123.988 126.714 -2.726 RESID 326 (L): C 175.138 175.138 175.503 -0.365 RESID 326 (L): CA 53.510 53.510 53.904 -0.394 RESID 326 (L): CB 43.439 43.439 43.830 -0.391 RESID 326 (L): H 8.139 8.139 8.072 0.067 RESID 327 (C): N 129.096 129.096 128.407 0.689 RESID 327 (C): HA 4.669 4.669 4.901 -0.232 RESID 327 (C): C 176.283 176.283 175.522 0.761 RESID 327 (C): CA 60.241 60.241 57.901 2.340 RESID 327 (C): CB 30.977 30.977 27.604 3.373 RESID 327 (C): H 8.955 8.955 8.468 0.487 RESID 328 (D): N 130.207 130.207 128.600 1.607 RESID 328 (D): HA 4.548 4.548 4.419 0.129 RESID 328 (D): C 176.845 176.845 177.977 -1.132 RESID 328 (D): CA 56.716 56.716 56.748 -0.032 RESID 328 (D): CB 41.709 41.709 40.838 0.871 RESID 328 (D): H 9.120 9.120 9.555 -0.435 RESID 329 (G): N 113.572 113.572 106.797 6.775 RESID 329 (G): C 176.990 176.990 174.366 2.624 RESID 329 (G): CA 46.091 46.091 45.750 0.341 RESID 329 (G): H 9.925 9.925 7.884 2.041 RESID 330 (C): N 120.909 120.909 117.443 3.466 RESID 330 (C): HA 4.750 4.750 4.623 0.127 RESID 330 (C): C 174.598 174.598 173.636 0.962 RESID 330 (C): CA 58.591 58.591 57.622 0.969 RESID 330 (C): CB 32.793 32.793 30.333 2.460 RESID 330 (C): H 7.754 7.754 7.630 0.124 RESID 331 (D): N 119.370 119.370 120.142 -0.772 RESID 331 (D): HA 4.630 4.630 4.427 0.203 RESID 331 (D): C 175.019 175.019 175.710 -0.691 RESID 331 (D): CA 56.240 56.240 55.434 0.806 RESID 331 (D): CB 41.098 41.098 40.617 0.481 RESID 331 (D): H 8.124 8.124 8.518 -0.394 RESID 332 (D): N 123.056 123.056 119.057 3.999 RESID 332 (D): HA 4.784 4.784 4.620 0.164 RESID 332 (D): C 174.899 174.899 175.020 -0.121 RESID 332 (D): CA 55.577 55.577 54.425 1.153 RESID 332 (D): CB 42.723 42.723 41.731 0.992 RESID 332 (D): H 8.655 8.655 7.954 0.701 RESID 333 (S): N 114.384 114.384 119.510 -5.126 RESID 333 (S): HA 5.805 5.805 5.266 0.539 RESID 333 (S): C 175.056 175.056 173.327 1.729 RESID 333 (S): CA 56.956 56.956 57.259 -0.303 RESID 333 (S): CB 65.816 65.816 65.477 0.339 RESID 333 (S): H 8.048 8.048 8.447 -0.399 RESID 334 (Y): N 119.063 119.063 118.456 0.607 RESID 334 (Y): HA 5.348 5.348 4.848 0.500 RESID 334 (Y): C 172.769 172.769 174.436 -1.667 RESID 334 (Y): CA 56.301 56.301 55.210 1.091 RESID 334 (Y): CB 44.519 44.519 39.884 4.635 RESID 334 (Y): H 8.524 8.524 8.360 0.164 RESID 335 (H): N 122.478 122.478 120.077 2.401 RESID 335 (H): HA 5.073 5.073 4.685 0.388 RESID 335 (H): C 176.248 176.248 176.591 -0.343 RESID 335 (H): CA 57.819 57.819 56.358 1.461 RESID 335 (H): CB 30.751 30.751 30.519 0.232 RESID 335 (H): H 9.094 9.094 7.978 1.116 RESID 336 (T): N 113.249 113.249 115.751 -2.502 RESID 336 (T): HA 3.540 3.540 4.161 -0.621 RESID 336 (T): C 178.618 178.618 174.569 4.049 RESID 336 (T): CA 64.925 64.925 63.789 1.136 RESID 336 (T): CB 66.144 66.144 69.093 -2.949 RESID 336 (T): H 8.774 8.774 8.355 0.419 RESID 337 (F): N 111.508 111.508 112.854 -1.346 RESID 337 (F): HA 4.614 4.614 5.071 -0.457 RESID 337 (F): C 176.411 176.411 174.938 1.473 RESID 337 (F): CA 56.120 56.120 55.364 0.756 RESID 337 (F): CB 37.613 37.613 38.727 -1.113 RESID 337 (F): H 6.404 6.404 7.466 -1.062 RESID 338 (C): N 123.999 123.999 119.581 4.418 RESID 338 (C): HA 4.333 4.333 4.619 -0.286 RESID 338 (C): C 176.704 176.704 173.931 2.773 RESID 338 (C): CA 61.911 61.911 57.663 4.248 RESID 338 (C): CB 31.093 31.093 26.959 4.133 RESID 338 (C): H 7.242 7.242 7.242 0.000 RESID 339 (L): N 119.805 119.805 120.545 -0.740 RESID 339 (L): HA 3.905 3.905 4.363 -0.458 RESID 339 (L): C 174.380 174.380 175.163 -0.783 RESID 339 (L): CA 55.500 55.500 55.795 -0.295 RESID 339 (L): CB 44.091 44.091 43.716 0.375 RESID 339 (L): H 6.373 6.373 7.634 -1.261 RESID 340 (I): N 118.573 118.573 114.614 3.959 RESID 340 (I): HA 4.187 4.187 4.558 -0.371 RESID 340 (I): C 175.079 175.079 173.898 1.181 RESID 340 (I): CA 57.800 57.800 57.879 -0.079 RESID 340 (I): CB 40.240 40.240 38.709 1.530 RESID 340 (I): H 7.902 7.902 7.254 0.648 RESID 342 (P): CA 62.879 62.879 63.783 -0.904 RESID 342 (P): CB 32.179 32.179 31.898 0.281 RESID 343 (L): N 120.513 120.513 119.319 1.194 RESID 343 (L): HA 4.409 4.409 4.510 -0.101 RESID 343 (L): C 177.584 177.584 177.431 0.153 RESID 343 (L): CA 53.509 53.509 53.934 -0.425 RESID 343 (L): CB 43.383 43.383 43.351 0.032 RESID 343 (L): H 7.545 7.545 7.829 -0.284 RESID 344 (H): HA 4.348 4.348 4.303 0.045 RESID 344 (H): CA 57.627 57.627 58.590 -0.963 RESID 344 (H): CB 30.363 30.363 29.847 0.516 RESID 345 (D): N 117.422 117.422 117.919 -0.497 RESID 345 (D): HA 4.740 4.740 4.682 0.058 RESID 345 (D): C 174.506 174.506 176.369 -1.863 RESID 345 (D): CA 52.254 52.254 53.257 -1.002 RESID 345 (D): CB 43.198 43.198 40.981 2.217 RESID 345 (D): H 7.611 7.611 7.984 -0.373 RESID 346 (V): N 123.018 123.018 123.037 -0.019 RESID 346 (V): HA 3.820 3.820 4.292 -0.472 RESID 346 (V): C 174.750 174.750 174.551 0.199 RESID 346 (V): CA 60.735 60.735 59.753 0.982 RESID 346 (V): CB 32.284 32.284 30.987 1.297 RESID 346 (V): H 8.531 8.531 8.143 0.388 RESID 347 (P): HA 4.345 4.345 4.595 -0.250 RESID 347 (P): CA 62.910 62.910 63.029 -0.119 RESID 347 (P): CB 32.179 32.179 32.553 -0.374 RESID 348 (K): N 122.040 122.040 120.555 1.485 RESID 348 (K): HA 4.265 4.265 4.142 0.123 RESID 348 (K): C 176.355 176.355 178.093 -1.738 RESID 348 (K): CA 55.928 55.928 57.811 -1.883 RESID 348 (K): CB 32.714 32.714 32.393 0.321 RESID 348 (K): H 8.483 8.483 8.464 0.019 RESID 349 (G): N 110.439 110.439 107.903 2.536 RESID 349 (G): C 177.224 177.224 173.186 4.038 RESID 349 (G): CA 44.732 44.732 43.796 0.936 RESID 349 (G): H 8.103 8.103 7.716 0.387 RESID 350 (D): N 121.630 121.630 119.290 2.340 RESID 350 (D): HA 4.542 4.542 4.611 -0.069 RESID 350 (D): C 172.943 172.943 175.933 -2.990 RESID 350 (D): CA 54.611 54.611 53.936 0.675 RESID 350 (D): CB 41.333 41.333 41.483 -0.150 RESID 350 (D): H 8.253 8.253 8.345 -0.092 RESID 351 (W): N 126.420 126.420 125.110 1.310 RESID 351 (W): HA 4.336 4.336 4.653 -0.317 RESID 351 (W): C 175.474 175.474 175.056 0.418 RESID 351 (W): CA 60.012 60.012 57.434 2.578 RESID 351 (W): CB 30.379 30.379 30.948 -0.569 RESID 351 (W): H 9.050 9.050 8.594 0.456 RESID 352 (R): N 125.212 125.212 124.754 0.458 RESID 352 (R): HA 4.915 4.915 4.692 0.223 RESID 352 (R): C 173.419 173.419 175.164 -1.745 RESID 352 (R): CA 52.612 52.612 54.666 -2.054 RESID 352 (R): CB 33.712 33.712 32.975 0.737 RESID 352 (R): H 6.581 6.581 7.538 -0.957 RESID 353 (C): N 126.478 126.478 123.324 3.154 RESID 353 (C): HA 3.573 3.573 4.562 -0.989 RESID 353 (C): C 173.614 173.614 175.725 -2.111 RESID 353 (C): CA 56.747 56.747 57.032 -0.285 RESID 353 (C): CB 29.965 29.965 26.229 3.736 RESID 353 (C): H 8.982 8.982 8.740 0.242 RESID 354 (P): CA 65.437 65.437 65.893 -0.456 RESID 354 (P): CB 32.226 32.226 31.696 0.530 RESID 355 (K): N 119.965 119.965 117.851 2.114 RESID 355 (K): HA 4.006 4.006 4.069 -0.063 RESID 355 (K): C 179.592 179.592 178.672 0.920 RESID 355 (K): CA 59.630 59.630 59.178 0.452 RESID 355 (K): CB 32.384 32.384 31.527 0.857 RESID 355 (K): H 7.800 7.800 8.766 -0.966 RESID 356 (C): N 125.452 125.452 117.059 8.393 RESID 356 (C): HA 3.771 3.771 4.358 -0.587 RESID 356 (C): C 179.399 179.399 177.132 2.267 RESID 356 (C): CA 65.376 65.376 60.215 5.161 RESID 356 (C): CB 28.206 28.206 25.722 2.484 RESID 356 (C): H 8.513 8.513 7.751 0.762 RESID 357 (L): N 120.480 120.480 123.303 -2.823 RESID 357 (L): HA 3.869 3.869 4.043 -0.174 RESID 357 (L): C 179.011 179.011 179.384 -0.373 RESID 357 (L): CA 56.974 56.974 56.957 0.017 RESID 357 (L): CB 41.807 41.807 40.918 0.889 RESID 357 (L): H 8.181 8.181 7.893 0.288 RESID 358 (A): N 121.422 121.422 121.054 0.368 RESID 358 (A): HA 4.098 4.098 4.031 0.067 RESID 358 (A): C 178.803 178.803 178.900 -0.097 RESID 358 (A): CA 53.684 53.684 54.184 -0.500 RESID 358 (A): CB 18.262 18.262 18.376 -0.114 RESID 358 (A): H 7.422 7.422 8.261 -0.839 RESID 359 (Q): N 117.550 117.550 117.838 -0.288 RESID 359 (Q): HA 4.110 4.110 4.050 0.060 RESID 359 (Q): C 178.826 178.826 177.060 1.766 RESID 359 (Q): CA 56.722 56.722 57.316 -0.594 RESID 359 (Q): CB 29.099 29.099 28.980 0.119 RESID 359 (Q): H 7.545 7.545 7.891 -0.346 N HA C CA CB H RESID 308 (D): 8.356 0.045 -0.593 -0.367 1.596 -0.311 RESID 309 (L): 3.781 0.089 -1.077 -1.720 0.142 -0.315 RESID 310 (Y): 4.202 -0.117 2.103 -0.535 -1.101 0.230 RESID 311 (V): -0.319 -0.715 0.412 0.299 -0.301 -0.293 RESID 312 (C): 4.563 -0.606 -2.437 -0.452 6.035 -1.182 RESID 313 (L): 3.290 -0.075 -0.417 -0.467 1.174 0.284 RESID 314 (L): 1.558 0.291 0.323 -0.387 0.698 0.424 RESID 315 (C): 3.407 0.166 2.734 -0.688 0.883 0.467 RESID 316 (G): 4.397 ----- 4.137 1.235 ----- -0.459 RESID 317 (S): 1.783 0.011 -1.882 0.797 0.114 0.528 RESID 318 (G): 3.448 ----- -0.521 -1.444 ----- -0.109 RESID 319 (N): -3.087 0.232 -1.669 -3.430 0.950 -0.444 RESID 320 (D): -3.170 -0.354 -4.396 0.178 -0.076 1.107 RESID 321 (E): -3.037 -0.268 -1.601 0.715 -0.917 0.815 RESID 322 (D): -0.499 -0.158 0.642 -1.003 -1.410 1.140 RESID 323 (R): 2.980 -0.230 1.510 -0.192 -0.647 0.063 RESID 324 (L): 0.214 -0.188 -1.950 -0.493 0.611 -0.105 RESID 325 (L): -1.290 -0.507 -0.195 -0.090 -2.306 -0.159 RESID 326 (L): -2.726 ----- -0.365 -0.394 -0.391 0.067 RESID 327 (C): 0.689 -0.232 0.761 2.340 3.373 0.487 RESID 328 (D): 1.607 0.129 -1.132 -0.032 0.871 -0.435 RESID 329 (G): 6.775 ----- 2.624 0.341 ----- 2.041 RESID 330 (C): 3.466 0.127 0.962 0.969 2.460 0.124 RESID 331 (D): -0.772 0.203 -0.691 0.806 0.481 -0.394 RESID 332 (D): 3.999 0.164 -0.121 1.153 0.992 0.701 RESID 333 (S): -5.126 0.539 1.729 -0.303 0.339 -0.399 RESID 334 (Y): 0.607 0.500 -1.667 1.091 4.635 0.164 RESID 335 (H): 2.401 0.388 -0.343 1.461 0.232 1.116 RESID 336 (T): -2.502 -0.621 4.049 1.136 -2.949 0.419 RESID 337 (F): -1.346 -0.457 1.473 0.756 -1.113 -1.062 RESID 338 (C): 4.418 -0.286 2.773 4.248 4.133 0.000 RESID 339 (L): -0.740 -0.458 -0.783 -0.295 0.375 -1.261 RESID 340 (I): 3.959 -0.371 1.181 -0.079 1.530 0.648 RESID 342 (P): ----- ----- ----- -0.904 0.281 ----- RESID 343 (L): 1.194 -0.101 0.153 -0.425 0.032 -0.284 RESID 344 (H): ----- 0.045 ----- -0.963 0.516 ----- RESID 345 (D): -0.497 0.058 -1.863 -1.002 2.217 -0.373 RESID 346 (V): -0.019 -0.472 0.199 0.982 1.297 0.388 RESID 347 (P): ----- -0.250 ----- -0.119 -0.374 ----- RESID 348 (K): 1.485 0.123 -1.738 -1.883 0.321 0.019 RESID 349 (G): 2.536 ----- 4.038 0.936 ----- 0.387 RESID 350 (D): 2.340 -0.069 -2.990 0.675 -0.150 -0.092 RESID 351 (W): 1.310 -0.317 0.418 2.578 -0.569 0.456 RESID 352 (R): 0.458 0.223 -1.745 -2.054 0.737 -0.957 RESID 353 (C): 3.154 -0.989 -2.111 -0.285 3.736 0.242 RESID 354 (P): ----- ----- ----- -0.456 0.530 ----- RESID 355 (K): 2.114 -0.063 0.920 0.452 0.857 -0.966 RESID 356 (C): 8.393 -0.587 2.267 5.161 2.484 0.762 RESID 357 (L): -2.823 -0.174 -0.373 0.017 0.889 0.288 RESID 358 (A): 0.368 0.067 -0.097 -0.500 -0.114 -0.839 RESID 359 (Q): -0.288 0.060 1.766 -0.594 0.119 -0.346 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 48 Average Difference: -1.305 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 45 Average Difference: 0.113 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.870 ppm Count: 48 Average Difference: -0.127 +/- 1.886 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 52 Average Difference: -0.104 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 48 Average Difference: -0.707 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 48 Average Difference: -0.053 +/- 0.655 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 121.413 -3.234 RESID 307 (V): HA 3.991 3.991 3.892 0.099 RESID 307 (V): C 177.476 177.476 176.314 1.162 RESID 307 (V): CA 62.065 62.065 65.052 -2.987 RESID 307 (V): CB 32.788 32.788 31.246 1.542 RESID 307 (V): H 7.872 7.872 8.445 -0.573 RESID 308 (D): N 123.079 123.079 115.743 7.336 RESID 308 (D): HA 4.404 4.404 4.563 -0.159 RESID 308 (D): C 175.590 175.590 177.023 -1.433 RESID 308 (D): CA 54.414 54.414 54.452 -0.038 RESID 308 (D): CB 41.163 41.163 39.548 1.615 RESID 308 (D): H 8.107 8.107 8.562 -0.455 RESID 309 (L): N 121.827 121.827 120.395 1.432 RESID 309 (L): HA 4.122 4.122 3.982 0.140 RESID 309 (L): C 175.120 175.120 175.997 -0.877 RESID 309 (L): CA 54.941 54.941 57.004 -2.062 RESID 309 (L): CB 42.747 42.747 42.631 0.116 RESID 309 (L): H 7.782 7.782 7.473 0.309 RESID 310 (Y): N 121.643 121.643 117.527 4.116 RESID 310 (Y): HA 4.488 4.488 4.585 -0.097 RESID 310 (Y): C 176.521 176.521 174.730 1.791 RESID 310 (Y): CA 57.274 57.274 57.742 -0.468 RESID 310 (Y): CB 38.499 38.499 39.768 -1.269 RESID 310 (Y): H 7.972 7.972 7.637 0.335 RESID 311 (V): N 116.085 116.085 117.548 -1.463 RESID 311 (V): HA 3.942 3.942 4.484 -0.542 RESID 311 (V): C 174.625 174.625 174.046 0.579 RESID 311 (V): CA 59.412 59.412 59.288 0.124 RESID 311 (V): CB 35.267 35.267 35.063 0.204 RESID 311 (V): H 7.770 7.770 8.172 -0.402 RESID 312 (C): N 125.869 125.869 121.323 4.546 RESID 312 (C): HA 3.687 3.687 4.443 -0.756 RESID 312 (C): C 173.885 173.885 176.287 -2.402 RESID 312 (C): CA 58.177 58.177 58.253 -0.076 RESID 312 (C): CB 31.625 31.625 26.322 5.303 RESID 312 (C): H 7.352 7.352 8.703 -1.351 RESID 313 (L): N 131.350 131.350 127.809 3.541 RESID 313 (L): HA 3.837 3.837 3.926 -0.089 RESID 313 (L): C 177.490 177.490 178.075 -0.585 RESID 313 (L): CA 57.097 57.097 57.620 -0.523 RESID 313 (L): CB 42.940 42.940 41.735 1.205 RESID 313 (L): H 8.618 8.618 8.362 0.256 RESID 314 (L): N 118.835 118.835 117.139 1.696 RESID 314 (L): HA 4.379 4.379 4.120 0.259 RESID 314 (L): C 178.028 178.028 177.822 0.206 RESID 314 (L): CA 56.444 56.444 56.866 -0.422 RESID 314 (L): CB 42.651 42.651 41.913 0.738 RESID 314 (L): H 8.416 8.416 7.887 0.529 RESID 315 (C): N 117.699 117.699 114.921 2.778 RESID 315 (C): HA 4.987 4.987 4.836 0.151 RESID 315 (C): C 178.187 178.187 175.712 2.475 RESID 315 (C): CA 58.518 58.518 59.623 -1.105 RESID 315 (C): CB 31.441 31.441 30.497 0.944 RESID 315 (C): H 8.083 8.083 7.865 0.218 RESID 316 (G): N 113.759 113.759 109.611 4.148 RESID 316 (G): C 177.322 177.322 173.565 3.757 RESID 316 (G): CA 46.379 46.379 45.046 1.333 RESID 316 (G): H 7.964 7.964 8.566 -0.602 RESID 317 (S): N 116.224 116.224 116.430 -0.206 RESID 317 (S): HA 4.799 4.799 4.782 0.017 RESID 317 (S): C 173.213 173.213 174.835 -1.622 RESID 317 (S): CA 56.714 56.714 56.662 0.052 RESID 317 (S): CB 65.016 65.016 64.718 0.298 RESID 317 (S): H 8.396 8.396 7.753 0.643 RESID 318 (G): N 115.779 115.779 113.486 2.293 RESID 318 (G): C 175.280 175.280 176.084 -0.804 RESID 318 (G): CA 44.964 44.964 46.863 -1.899 RESID 318 (G): H 8.995 8.995 9.123 -0.128 RESID 319 (N): N 117.359 117.359 120.223 -2.864 RESID 319 (N): HA 4.755 4.755 4.461 0.294 RESID 319 (N): C 174.299 174.299 176.764 -2.465 RESID 319 (N): CA 52.580 52.580 56.113 -3.533 RESID 319 (N): CB 38.665 38.665 38.504 0.161 RESID 319 (N): H 8.100 8.100 8.114 -0.014 RESID 320 (D): N 117.365 117.365 117.836 -0.471 RESID 320 (D): HA 4.273 4.273 4.389 -0.116 RESID 320 (D): C 173.489 173.489 177.818 -4.329 RESID 320 (D): CA 55.882 55.882 55.413 0.469 RESID 320 (D): CB 40.111 40.111 39.894 0.217 RESID 320 (D): H 9.018 9.018 7.923 1.095 RESID 321 (E): N 117.886 117.886 120.623 -2.737 RESID 321 (E): HA 3.803 3.803 4.026 -0.223 RESID 321 (E): C 177.041 177.041 178.522 -1.481 RESID 321 (E): CA 59.903 59.903 59.017 0.886 RESID 321 (E): CB 28.634 28.634 29.516 -0.882 RESID 321 (E): H 9.270 9.270 8.366 0.904 RESID 322 (D): N 118.832 118.832 120.096 -1.264 RESID 322 (D): HA 4.357 4.357 4.460 -0.103 RESID 322 (D): C 178.105 178.105 177.712 0.393 RESID 322 (D): CA 55.433 55.433 56.552 -1.119 RESID 322 (D): CB 39.282 39.282 40.768 -1.486 RESID 322 (D): H 8.963 8.963 7.695 1.268 RESID 323 (R): N 119.537 119.537 116.501 3.036 RESID 323 (R): HA 4.305 4.305 4.564 -0.259 RESID 323 (R): C 176.878 176.878 175.213 1.665 RESID 323 (R): CA 54.828 54.828 54.192 0.636 RESID 323 (R): CB 30.492 30.492 30.861 -0.369 RESID 323 (R): H 8.036 8.036 7.892 0.144 RESID 324 (L): N 122.512 122.512 122.962 -0.450 RESID 324 (L): HA 4.128 4.128 4.421 -0.293 RESID 324 (L): C 173.644 173.644 175.838 -2.194 RESID 324 (L): CA 54.516 54.516 54.459 0.057 RESID 324 (L): CB 43.186 43.186 42.956 0.230 RESID 324 (L): H 7.184 7.184 7.359 -0.175 RESID 325 (L): N 127.850 127.850 125.198 2.652 RESID 325 (L): HA 4.085 4.085 4.487 -0.402 RESID 325 (L): C 174.639 174.639 174.921 -0.282 RESID 325 (L): CA 53.501 53.501 52.779 0.722 RESID 325 (L): CB 42.882 42.882 43.059 -0.177 RESID 325 (L): H 8.663 8.663 7.819 0.844 RESID 326 (L): N 123.988 123.988 122.513 1.475 RESID 326 (L): C 175.138 175.138 176.002 -0.864 RESID 326 (L): CA 53.510 53.510 53.899 -0.389 RESID 326 (L): CB 43.439 43.439 43.351 0.088 RESID 326 (L): H 8.139 8.139 7.910 0.229 RESID 327 (C): N 129.096 129.096 128.307 0.789 RESID 327 (C): HA 4.669 4.669 5.016 -0.347 RESID 327 (C): C 176.283 176.283 176.220 0.063 RESID 327 (C): CA 60.241 60.241 57.332 2.909 RESID 327 (C): CB 30.977 30.977 27.252 3.725 RESID 327 (C): H 8.955 8.955 8.298 0.657 RESID 328 (D): N 130.207 130.207 129.480 0.727 RESID 328 (D): HA 4.548 4.548 4.435 0.113 RESID 328 (D): C 176.845 176.845 177.722 -0.877 RESID 328 (D): CA 56.716 56.716 56.958 -0.242 RESID 328 (D): CB 41.709 41.709 40.589 1.120 RESID 328 (D): H 9.120 9.120 8.646 0.474 RESID 329 (G): N 113.572 113.572 106.043 7.529 RESID 329 (G): C 176.990 176.990 174.531 2.459 RESID 329 (G): CA 46.091 46.091 46.541 -0.450 RESID 329 (G): H 9.925 9.925 8.616 1.309 RESID 330 (C): N 120.909 120.909 115.821 5.088 RESID 330 (C): HA 4.750 4.750 4.606 0.144 RESID 330 (C): C 174.598 174.598 172.371 2.227 RESID 330 (C): CA 58.591 58.591 57.481 1.110 RESID 330 (C): CB 32.793 32.793 28.549 4.244 RESID 330 (C): H 7.754 7.754 7.653 0.101 RESID 331 (D): N 119.370 119.370 121.232 -1.862 RESID 331 (D): HA 4.630 4.630 4.742 -0.112 RESID 331 (D): C 175.019 175.019 175.158 -0.139 RESID 331 (D): CA 56.240 56.240 53.305 2.935 RESID 331 (D): CB 41.098 41.098 41.432 -0.334 RESID 331 (D): H 8.124 8.124 8.550 -0.426 RESID 332 (D): N 123.056 123.056 120.745 2.311 RESID 332 (D): HA 4.784 4.784 4.865 -0.081 RESID 332 (D): C 174.899 174.899 175.054 -0.155 RESID 332 (D): CA 55.577 55.577 53.852 1.725 RESID 332 (D): CB 42.723 42.723 42.141 0.583 RESID 332 (D): H 8.655 8.655 7.900 0.755 RESID 333 (S): N 114.384 114.384 121.308 -6.924 RESID 333 (S): HA 5.805 5.805 5.081 0.724 RESID 333 (S): C 175.056 175.056 173.104 1.952 RESID 333 (S): CA 56.956 56.956 57.059 -0.103 RESID 333 (S): CB 65.816 65.816 65.162 0.654 RESID 333 (S): H 8.048 8.048 8.627 -0.579 RESID 334 (Y): N 119.063 119.063 119.006 0.057 RESID 334 (Y): HA 5.348 5.348 4.668 0.680 RESID 334 (Y): C 172.769 172.769 173.610 -0.841 RESID 334 (Y): CA 56.301 56.301 55.636 0.665 RESID 334 (Y): CB 44.519 44.519 40.260 4.260 RESID 334 (Y): H 8.524 8.524 7.434 1.090 RESID 335 (H): N 122.478 122.478 119.100 3.378 RESID 335 (H): HA 5.073 5.073 5.209 -0.136 RESID 335 (H): C 176.248 176.248 177.323 -1.075 RESID 335 (H): CA 57.819 57.819 54.638 3.181 RESID 335 (H): CB 30.751 30.751 30.489 0.262 RESID 335 (H): H 9.094 9.094 8.481 0.613 RESID 336 (T): N 113.249 113.249 114.992 -1.743 RESID 336 (T): HA 3.540 3.540 4.123 -0.583 RESID 336 (T): C 178.618 178.618 174.688 3.930 RESID 336 (T): CA 64.925 64.925 65.365 -0.439 RESID 336 (T): CB 66.144 66.144 68.853 -2.708 RESID 336 (T): H 8.774 8.774 8.409 0.365 RESID 337 (F): N 111.508 111.508 112.176 -0.668 RESID 337 (F): HA 4.614 4.614 5.258 -0.644 RESID 337 (F): C 176.411 176.411 175.278 1.133 RESID 337 (F): CA 56.120 56.120 55.398 0.722 RESID 337 (F): CB 37.613 37.613 38.323 -0.710 RESID 337 (F): H 6.404 6.404 6.932 -0.528 RESID 338 (C): N 123.999 123.999 119.813 4.186 RESID 338 (C): HA 4.333 4.333 4.491 -0.158 RESID 338 (C): C 176.704 176.704 174.763 1.941 RESID 338 (C): CA 61.911 61.911 60.191 1.720 RESID 338 (C): CB 31.093 31.093 28.151 2.942 RESID 338 (C): H 7.242 7.242 7.784 -0.542 RESID 339 (L): N 119.805 119.805 119.089 0.716 RESID 339 (L): HA 3.905 3.905 4.404 -0.499 RESID 339 (L): C 174.380 174.380 175.266 -0.886 RESID 339 (L): CA 55.500 55.500 55.816 -0.316 RESID 339 (L): CB 44.091 44.091 43.665 0.426 RESID 339 (L): H 6.373 6.373 7.553 -1.180 RESID 340 (I): N 118.573 118.573 115.245 3.328 RESID 340 (I): HA 4.187 4.187 4.710 -0.523 RESID 340 (I): C 175.079 175.079 174.340 0.739 RESID 340 (I): CA 57.800 57.800 58.014 -0.214 RESID 340 (I): CB 40.240 40.240 39.800 0.440 RESID 340 (I): H 7.902 7.902 7.498 0.404 RESID 342 (P): CA 62.879 62.879 64.069 -1.190 RESID 342 (P): CB 32.179 32.179 32.286 -0.107 RESID 343 (L): N 120.513 120.513 116.736 3.777 RESID 343 (L): HA 4.409 4.409 4.595 -0.186 RESID 343 (L): C 177.584 177.584 176.727 0.857 RESID 343 (L): CA 53.509 53.509 55.030 -1.521 RESID 343 (L): CB 43.383 43.383 43.264 0.119 RESID 343 (L): H 7.545 7.545 8.132 -0.587 RESID 344 (H): HA 4.348 4.348 4.753 -0.405 RESID 344 (H): CA 57.627 57.627 54.243 3.384 RESID 344 (H): CB 30.363 30.363 31.993 -1.630 RESID 345 (D): N 117.422 117.422 122.225 -4.803 RESID 345 (D): HA 4.740 4.740 4.709 0.031 RESID 345 (D): C 174.506 174.506 175.433 -0.927 RESID 345 (D): CA 52.254 52.254 53.951 -1.697 RESID 345 (D): CB 43.198 43.198 40.098 3.100 RESID 345 (D): H 7.611 7.611 8.529 -0.918 RESID 346 (V): N 123.018 123.018 122.072 0.946 RESID 346 (V): HA 3.820 3.820 4.737 -0.917 RESID 346 (V): C 174.750 174.750 174.661 0.089 RESID 346 (V): CA 60.735 60.735 58.113 2.622 RESID 346 (V): CB 32.284 32.284 32.806 -0.522 RESID 346 (V): H 8.531 8.531 7.747 0.784 RESID 347 (P): HA 4.345 4.345 4.674 -0.329 RESID 347 (P): CA 62.910 62.910 63.421 -0.511 RESID 347 (P): CB 32.179 32.179 32.559 -0.381 RESID 348 (K): N 122.040 122.040 121.868 0.172 RESID 348 (K): HA 4.265 4.265 4.349 -0.084 RESID 348 (K): C 176.355 176.355 175.355 1.000 RESID 348 (K): CA 55.928 55.928 56.527 -0.599 RESID 348 (K): CB 32.714 32.714 33.150 -0.436 RESID 348 (K): H 8.483 8.483 8.524 -0.041 RESID 349 (G): N 110.439 110.439 108.330 2.109 RESID 349 (G): C 177.224 177.224 171.595 5.629 RESID 349 (G): CA 44.732 44.732 44.943 -0.211 RESID 349 (G): H 8.103 8.103 7.379 0.724 RESID 350 (D): N 121.630 121.630 120.692 0.938 RESID 350 (D): HA 4.542 4.542 4.342 0.200 RESID 350 (D): C 172.943 172.943 175.701 -2.758 RESID 350 (D): CA 54.611 54.611 53.400 1.211 RESID 350 (D): CB 41.333 41.333 41.148 0.185 RESID 350 (D): H 8.253 8.253 8.101 0.152 RESID 351 (W): N 126.420 126.420 123.339 3.081 RESID 351 (W): HA 4.336 4.336 4.633 -0.297 RESID 351 (W): C 175.474 175.474 175.785 -0.311 RESID 351 (W): CA 60.012 60.012 57.153 2.859 RESID 351 (W): CB 30.379 30.379 29.912 0.467 RESID 351 (W): H 9.050 9.050 8.302 0.748 RESID 352 (R): N 125.212 125.212 122.133 3.079 RESID 352 (R): HA 4.915 4.915 4.732 0.183 RESID 352 (R): C 173.419 173.419 175.487 -2.068 RESID 352 (R): CA 52.612 52.612 54.560 -1.948 RESID 352 (R): CB 33.712 33.712 34.144 -0.432 RESID 352 (R): H 6.581 6.581 8.445 -1.864 RESID 353 (C): N 126.478 126.478 123.649 2.829 RESID 353 (C): HA 3.573 3.573 4.557 -0.984 RESID 353 (C): C 173.614 173.614 175.213 -1.599 RESID 353 (C): CA 56.747 56.747 58.260 -1.513 RESID 353 (C): CB 29.965 29.965 26.180 3.785 RESID 353 (C): H 8.982 8.982 8.640 0.342 RESID 354 (P): CA 65.437 65.437 65.586 -0.149 RESID 354 (P): CB 32.226 32.226 31.705 0.521 RESID 355 (K): N 119.965 119.965 115.795 4.170 RESID 355 (K): HA 4.006 4.006 4.162 -0.156 RESID 355 (K): C 179.592 179.592 178.347 1.245 RESID 355 (K): CA 59.630 59.630 59.065 0.565 RESID 355 (K): CB 32.384 32.384 31.235 1.149 RESID 355 (K): H 7.800 7.800 8.325 -0.525 RESID 356 (C): N 125.452 125.452 119.198 6.254 RESID 356 (C): HA 3.771 3.771 4.459 -0.688 RESID 356 (C): C 179.399 179.399 177.119 2.280 RESID 356 (C): CA 65.376 65.376 62.236 3.140 RESID 356 (C): CB 28.206 28.206 25.734 2.472 RESID 356 (C): H 8.513 8.513 7.784 0.729 RESID 357 (L): N 120.480 120.480 122.062 -1.582 RESID 357 (L): HA 3.869 3.869 4.097 -0.228 RESID 357 (L): C 179.011 179.011 179.039 -0.028 RESID 357 (L): CA 56.974 56.974 57.933 -0.959 RESID 357 (L): CB 41.807 41.807 41.807 0.000 RESID 357 (L): H 8.181 8.181 8.339 -0.158 RESID 358 (A): N 121.422 121.422 121.888 -0.466 RESID 358 (A): HA 4.098 4.098 4.075 0.023 RESID 358 (A): C 178.803 178.803 178.914 -0.111 RESID 358 (A): CA 53.684 53.684 54.607 -0.923 RESID 358 (A): CB 18.262 18.262 18.022 0.240 RESID 358 (A): H 7.422 7.422 7.568 -0.146 RESID 359 (Q): N 117.550 117.550 117.808 -0.258 RESID 359 (Q): HA 4.110 4.110 4.084 0.026 RESID 359 (Q): C 178.826 178.826 176.859 1.967 RESID 359 (Q): CA 56.722 56.722 57.373 -0.651 RESID 359 (Q): CB 29.099 29.099 28.673 0.426 RESID 359 (Q): H 7.545 7.545 8.069 -0.524 N HA C CA CB H RESID 308 (D): 7.336 -0.159 -1.433 -0.038 1.615 -0.455 RESID 309 (L): 1.432 0.140 -0.877 -2.062 0.116 0.309 RESID 310 (Y): 4.116 -0.097 1.791 -0.468 -1.269 0.335 RESID 311 (V): -1.463 -0.542 0.579 0.124 0.204 -0.402 RESID 312 (C): 4.546 -0.756 -2.402 -0.076 5.303 -1.351 RESID 313 (L): 3.541 -0.089 -0.585 -0.523 1.205 0.256 RESID 314 (L): 1.696 0.259 0.206 -0.422 0.738 0.529 RESID 315 (C): 2.778 0.151 2.475 -1.105 0.944 0.218 RESID 316 (G): 4.148 ----- 3.757 1.333 ----- -0.602 RESID 317 (S): -0.206 0.017 -1.622 0.052 0.298 0.643 RESID 318 (G): 2.293 ----- -0.804 -1.899 ----- -0.128 RESID 319 (N): -2.864 0.294 -2.465 -3.533 0.161 -0.014 RESID 320 (D): -0.471 -0.116 -4.329 0.469 0.217 1.095 RESID 321 (E): -2.737 -0.223 -1.481 0.886 -0.882 0.904 RESID 322 (D): -1.264 -0.103 0.393 -1.119 -1.486 1.268 RESID 323 (R): 3.036 -0.259 1.665 0.636 -0.369 0.144 RESID 324 (L): -0.450 -0.293 -2.194 0.057 0.230 -0.175 RESID 325 (L): 2.652 -0.402 -0.282 0.722 -0.177 0.844 RESID 326 (L): 1.475 ----- -0.864 -0.389 0.088 0.229 RESID 327 (C): 0.789 -0.347 0.063 2.909 3.725 0.657 RESID 328 (D): 0.727 0.113 -0.877 -0.242 1.120 0.474 RESID 329 (G): 7.529 ----- 2.459 -0.450 ----- 1.309 RESID 330 (C): 5.088 0.144 2.227 1.110 4.244 0.101 RESID 331 (D): -1.862 -0.112 -0.139 2.935 -0.334 -0.426 RESID 332 (D): 2.311 -0.081 -0.155 1.725 0.583 0.755 RESID 333 (S): -6.924 0.724 1.952 -0.103 0.654 -0.579 RESID 334 (Y): 0.057 0.680 -0.841 0.665 4.260 1.090 RESID 335 (H): 3.378 -0.136 -1.075 3.181 0.262 0.613 RESID 336 (T): -1.743 -0.583 3.930 -0.439 -2.708 0.365 RESID 337 (F): -0.668 -0.644 1.133 0.722 -0.710 -0.528 RESID 338 (C): 4.186 -0.158 1.941 1.720 2.942 -0.542 RESID 339 (L): 0.716 -0.499 -0.886 -0.316 0.426 -1.180 RESID 340 (I): 3.328 -0.523 0.739 -0.214 0.440 0.404 RESID 342 (P): ----- ----- ----- -1.190 -0.107 ----- RESID 343 (L): 3.777 -0.186 0.857 -1.521 0.119 -0.587 RESID 344 (H): ----- -0.405 ----- 3.384 -1.630 ----- RESID 345 (D): -4.803 0.031 -0.927 -1.697 3.100 -0.918 RESID 346 (V): 0.946 -0.917 0.089 2.622 -0.522 0.784 RESID 347 (P): ----- -0.329 ----- -0.511 -0.381 ----- RESID 348 (K): 0.172 -0.084 1.000 -0.599 -0.436 -0.041 RESID 349 (G): 2.109 ----- 5.629 -0.211 ----- 0.724 RESID 350 (D): 0.938 0.200 -2.758 1.211 0.185 0.152 RESID 351 (W): 3.081 -0.297 -0.311 2.859 0.467 0.748 RESID 352 (R): 3.079 0.183 -2.068 -1.948 -0.432 -1.864 RESID 353 (C): 2.829 -0.984 -1.599 -1.513 3.785 0.342 RESID 354 (P): ----- ----- ----- -0.149 0.521 ----- RESID 355 (K): 4.170 -0.156 1.245 0.565 1.149 -0.525 RESID 356 (C): 6.254 -0.688 2.280 3.140 2.472 0.729 RESID 357 (L): -1.582 -0.228 -0.028 -0.959 0.000 -0.158 RESID 358 (A): -0.466 0.023 -0.111 -0.923 0.240 -0.146 RESID 359 (Q): -0.258 0.026 1.967 -0.651 0.426 -0.524 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 48 Average Difference: -1.323 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 45 Average Difference: 0.163 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.892 ppm Count: 48 Average Difference: -0.176 +/- 1.903 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 52 Average Difference: -0.092 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 48 Average Difference: -0.674 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 48 Average Difference: -0.090 +/- 0.698 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.247 -2.068 RESID 307 (V): HA 3.991 3.991 3.907 0.084 RESID 307 (V): C 177.476 177.476 175.651 1.825 RESID 307 (V): CA 62.065 62.065 63.242 -1.177 RESID 307 (V): CB 32.788 32.788 31.743 1.045 RESID 307 (V): H 7.872 7.872 8.168 -0.296 RESID 308 (D): N 123.079 123.079 119.209 3.870 RESID 308 (D): HA 4.404 4.404 4.773 -0.369 RESID 308 (D): C 175.590 175.590 177.166 -1.576 RESID 308 (D): CA 54.414 54.414 54.224 0.190 RESID 308 (D): CB 41.163 41.163 41.443 -0.280 RESID 308 (D): H 8.107 8.107 8.184 -0.077 RESID 309 (L): N 121.827 121.827 123.321 -1.494 RESID 309 (L): HA 4.122 4.122 4.143 -0.021 RESID 309 (L): C 175.120 175.120 176.445 -1.325 RESID 309 (L): CA 54.941 54.941 56.058 -1.117 RESID 309 (L): CB 42.747 42.747 42.273 0.474 RESID 309 (L): H 7.782 7.782 8.270 -0.488 RESID 310 (Y): N 121.643 121.643 116.371 5.272 RESID 310 (Y): HA 4.488 4.488 4.207 0.281 RESID 310 (Y): C 176.521 176.521 174.311 2.210 RESID 310 (Y): CA 57.274 57.274 58.206 -0.932 RESID 310 (Y): CB 38.499 38.499 37.101 1.398 RESID 310 (Y): H 7.972 7.972 7.872 0.100 RESID 311 (V): N 116.085 116.085 117.046 -0.961 RESID 311 (V): HA 3.942 3.942 4.828 -0.886 RESID 311 (V): C 174.625 174.625 174.390 0.235 RESID 311 (V): CA 59.412 59.412 58.287 1.125 RESID 311 (V): CB 35.267 35.267 35.992 -0.725 RESID 311 (V): H 7.770 7.770 7.389 0.381 RESID 312 (C): N 125.869 125.869 120.768 5.101 RESID 312 (C): HA 3.687 3.687 4.292 -0.605 RESID 312 (C): C 173.885 173.885 176.044 -2.159 RESID 312 (C): CA 58.177 58.177 59.116 -0.939 RESID 312 (C): CB 31.625 31.625 26.113 5.512 RESID 312 (C): H 7.352 7.352 8.271 -0.919 RESID 313 (L): N 131.350 131.350 128.819 2.531 RESID 313 (L): HA 3.837 3.837 3.948 -0.111 RESID 313 (L): C 177.490 177.490 178.148 -0.658 RESID 313 (L): CA 57.097 57.097 57.618 -0.521 RESID 313 (L): CB 42.940 42.940 41.740 1.200 RESID 313 (L): H 8.618 8.618 8.665 -0.047 RESID 314 (L): N 118.835 118.835 118.163 0.672 RESID 314 (L): HA 4.379 4.379 4.072 0.307 RESID 314 (L): C 178.028 178.028 177.570 0.458 RESID 314 (L): CA 56.444 56.444 57.019 -0.575 RESID 314 (L): CB 42.651 42.651 42.069 0.582 RESID 314 (L): H 8.416 8.416 8.263 0.153 RESID 315 (C): N 117.699 117.699 113.348 4.351 RESID 315 (C): HA 4.987 4.987 4.844 0.143 RESID 315 (C): C 178.187 178.187 175.756 2.431 RESID 315 (C): CA 58.518 58.518 58.711 -0.193 RESID 315 (C): CB 31.441 31.441 30.678 0.763 RESID 315 (C): H 8.083 8.083 7.567 0.516 RESID 316 (G): N 113.759 113.759 109.023 4.736 RESID 316 (G): C 177.322 177.322 174.066 3.256 RESID 316 (G): CA 46.379 46.379 45.118 1.261 RESID 316 (G): H 7.964 7.964 8.507 -0.543 RESID 317 (S): N 116.224 116.224 116.073 0.151 RESID 317 (S): HA 4.799 4.799 4.454 0.345 RESID 317 (S): C 173.213 173.213 174.683 -1.470 RESID 317 (S): CA 56.714 56.714 58.690 -1.976 RESID 317 (S): CB 65.016 65.016 64.188 0.828 RESID 317 (S): H 8.396 8.396 7.926 0.470 RESID 318 (G): N 115.779 115.779 109.688 6.091 RESID 318 (G): C 175.280 175.280 175.921 -0.641 RESID 318 (G): CA 44.964 44.964 45.684 -0.720 RESID 318 (G): H 8.995 8.995 8.695 0.300 RESID 319 (N): N 117.359 117.359 119.171 -1.812 RESID 319 (N): HA 4.755 4.755 4.432 0.323 RESID 319 (N): C 174.299 174.299 175.830 -1.531 RESID 319 (N): CA 52.580 52.580 55.505 -2.925 RESID 319 (N): CB 38.665 38.665 37.752 0.913 RESID 319 (N): H 8.100 8.100 8.687 -0.587 RESID 320 (D): N 117.365 117.365 120.098 -2.733 RESID 320 (D): HA 4.273 4.273 4.445 -0.172 RESID 320 (D): C 173.489 173.489 177.989 -4.500 RESID 320 (D): CA 55.882 55.882 55.641 0.241 RESID 320 (D): CB 40.111 40.111 39.358 0.753 RESID 320 (D): H 9.018 9.018 8.591 0.427 RESID 321 (E): N 117.886 117.886 120.837 -2.951 RESID 321 (E): HA 3.803 3.803 4.000 -0.197 RESID 321 (E): C 177.041 177.041 178.605 -1.564 RESID 321 (E): CA 59.903 59.903 59.125 0.778 RESID 321 (E): CB 28.634 28.634 29.468 -0.834 RESID 321 (E): H 9.270 9.270 8.368 0.902 RESID 322 (D): N 118.832 118.832 119.412 -0.580 RESID 322 (D): HA 4.357 4.357 4.457 -0.100 RESID 322 (D): C 178.105 178.105 177.308 0.797 RESID 322 (D): CA 55.433 55.433 56.588 -1.155 RESID 322 (D): CB 39.282 39.282 40.675 -1.393 RESID 322 (D): H 8.963 8.963 7.768 1.195 RESID 323 (R): N 119.537 119.537 115.935 3.602 RESID 323 (R): HA 4.305 4.305 4.508 -0.203 RESID 323 (R): C 176.878 176.878 175.296 1.582 RESID 323 (R): CA 54.828 54.828 54.832 -0.004 RESID 323 (R): CB 30.492 30.492 31.218 -0.726 RESID 323 (R): H 8.036 8.036 7.961 0.075 RESID 324 (L): N 122.512 122.512 122.916 -0.404 RESID 324 (L): HA 4.128 4.128 4.359 -0.231 RESID 324 (L): C 173.644 173.644 175.498 -1.854 RESID 324 (L): CA 54.516 54.516 55.198 -0.682 RESID 324 (L): CB 43.186 43.186 42.708 0.478 RESID 324 (L): H 7.184 7.184 7.190 -0.006 RESID 325 (L): N 127.850 127.850 129.049 -1.199 RESID 325 (L): HA 4.085 4.085 4.287 -0.202 RESID 325 (L): C 174.639 174.639 174.292 0.347 RESID 325 (L): CA 53.501 53.501 52.970 0.531 RESID 325 (L): CB 42.882 42.882 44.864 -1.982 RESID 325 (L): H 8.663 8.663 8.991 -0.328 RESID 326 (L): N 123.988 123.988 126.888 -2.900 RESID 326 (L): C 175.138 175.138 175.579 -0.441 RESID 326 (L): CA 53.510 53.510 53.530 -0.020 RESID 326 (L): CB 43.439 43.439 44.092 -0.653 RESID 326 (L): H 8.139 8.139 7.765 0.374 RESID 327 (C): N 129.096 129.096 127.631 1.465 RESID 327 (C): HA 4.669 4.669 5.151 -0.482 RESID 327 (C): C 176.283 176.283 175.329 0.954 RESID 327 (C): CA 60.241 60.241 58.270 1.971 RESID 327 (C): CB 30.977 30.977 28.309 2.668 RESID 327 (C): H 8.955 8.955 8.435 0.520 RESID 328 (D): N 130.207 130.207 128.436 1.771 RESID 328 (D): HA 4.548 4.548 4.525 0.023 RESID 328 (D): C 176.845 176.845 177.737 -0.892 RESID 328 (D): CA 56.716 56.716 56.640 0.076 RESID 328 (D): CB 41.709 41.709 41.073 0.636 RESID 328 (D): H 9.120 9.120 8.487 0.633 RESID 329 (G): N 113.572 113.572 106.929 6.643 RESID 329 (G): C 176.990 176.990 174.555 2.435 RESID 329 (G): CA 46.091 46.091 45.933 0.158 RESID 329 (G): H 9.925 9.925 7.881 2.044 RESID 330 (C): N 120.909 120.909 118.797 2.112 RESID 330 (C): HA 4.750 4.750 4.711 0.039 RESID 330 (C): C 174.598 174.598 173.711 0.887 RESID 330 (C): CA 58.591 58.591 57.300 1.290 RESID 330 (C): CB 32.793 32.793 29.814 2.979 RESID 330 (C): H 7.754 7.754 7.700 0.054 RESID 331 (D): N 119.370 119.370 120.053 -0.683 RESID 331 (D): HA 4.630 4.630 4.386 0.244 RESID 331 (D): C 175.019 175.019 175.285 -0.266 RESID 331 (D): CA 56.240 56.240 54.633 1.607 RESID 331 (D): CB 41.098 41.098 40.030 1.068 RESID 331 (D): H 8.124 8.124 8.659 -0.535 RESID 332 (D): N 123.056 123.056 119.822 3.234 RESID 332 (D): HA 4.784 4.784 4.701 0.083 RESID 332 (D): C 174.899 174.899 175.463 -0.564 RESID 332 (D): CA 55.577 55.577 55.025 0.552 RESID 332 (D): CB 42.723 42.723 41.707 1.016 RESID 332 (D): H 8.655 8.655 8.035 0.620 RESID 333 (S): N 114.384 114.384 116.152 -1.768 RESID 333 (S): HA 5.805 5.805 5.292 0.513 RESID 333 (S): C 175.056 175.056 173.563 1.493 RESID 333 (S): CA 56.956 56.956 57.180 -0.224 RESID 333 (S): CB 65.816 65.816 65.995 -0.179 RESID 333 (S): H 8.048 8.048 8.386 -0.338 RESID 334 (Y): N 119.063 119.063 119.015 0.048 RESID 334 (Y): HA 5.348 5.348 4.853 0.495 RESID 334 (Y): C 172.769 172.769 173.773 -1.004 RESID 334 (Y): CA 56.301 56.301 55.422 0.879 RESID 334 (Y): CB 44.519 44.519 39.837 4.682 RESID 334 (Y): H 8.524 8.524 8.318 0.206 RESID 335 (H): N 122.478 122.478 119.881 2.597 RESID 335 (H): HA 5.073 5.073 5.035 0.038 RESID 335 (H): C 176.248 176.248 177.320 -1.072 RESID 335 (H): CA 57.819 57.819 55.452 2.367 RESID 335 (H): CB 30.751 30.751 30.907 -0.155 RESID 335 (H): H 9.094 9.094 8.107 0.987 RESID 336 (T): N 113.249 113.249 119.288 -6.039 RESID 336 (T): HA 3.540 3.540 4.246 -0.706 RESID 336 (T): C 178.618 178.618 174.717 3.901 RESID 336 (T): CA 64.925 64.925 66.148 -1.223 RESID 336 (T): CB 66.144 66.144 69.078 -2.934 RESID 336 (T): H 8.774 8.774 8.556 0.218 RESID 337 (F): N 111.508 111.508 113.752 -2.244 RESID 337 (F): HA 4.614 4.614 5.301 -0.687 RESID 337 (F): C 176.411 176.411 175.254 1.157 RESID 337 (F): CA 56.120 56.120 55.465 0.655 RESID 337 (F): CB 37.613 37.613 38.929 -1.317 RESID 337 (F): H 6.404 6.404 7.763 -1.359 RESID 338 (C): N 123.999 123.999 119.213 4.786 RESID 338 (C): HA 4.333 4.333 4.670 -0.337 RESID 338 (C): C 176.704 176.704 173.669 3.035 RESID 338 (C): CA 61.911 61.911 57.465 4.446 RESID 338 (C): CB 31.093 31.093 26.789 4.304 RESID 338 (C): H 7.242 7.242 7.584 -0.342 RESID 339 (L): N 119.805 119.805 119.250 0.555 RESID 339 (L): HA 3.905 3.905 4.331 -0.426 RESID 339 (L): C 174.380 174.380 174.828 -0.448 RESID 339 (L): CA 55.500 55.500 56.187 -0.687 RESID 339 (L): CB 44.091 44.091 43.141 0.950 RESID 339 (L): H 6.373 6.373 7.904 -1.531 RESID 340 (I): N 118.573 118.573 113.825 4.748 RESID 340 (I): HA 4.187 4.187 4.639 -0.452 RESID 340 (I): C 175.079 175.079 174.409 0.670 RESID 340 (I): CA 57.800 57.800 57.676 0.124 RESID 340 (I): CB 40.240 40.240 40.272 -0.032 RESID 340 (I): H 7.902 7.902 7.513 0.389 RESID 342 (P): CA 62.879 62.879 64.561 -1.683 RESID 342 (P): CB 32.179 32.179 32.102 0.077 RESID 343 (L): N 120.513 120.513 118.610 1.903 RESID 343 (L): HA 4.409 4.409 4.407 0.002 RESID 343 (L): C 177.584 177.584 177.129 0.455 RESID 343 (L): CA 53.509 53.509 57.487 -3.978 RESID 343 (L): CB 43.383 43.383 42.528 0.855 RESID 343 (L): H 7.545 7.545 8.717 -1.172 RESID 344 (H): HA 4.348 4.348 4.452 -0.104 RESID 344 (H): CA 57.627 57.627 58.595 -0.968 RESID 344 (H): CB 30.363 30.363 29.994 0.369 RESID 345 (D): N 117.422 117.422 116.276 1.146 RESID 345 (D): HA 4.740 4.740 4.692 0.048 RESID 345 (D): C 174.506 174.506 175.375 -0.869 RESID 345 (D): CA 52.254 52.254 53.016 -0.762 RESID 345 (D): CB 43.198 43.198 42.255 0.943 RESID 345 (D): H 7.611 7.611 8.027 -0.416 RESID 346 (V): N 123.018 123.018 117.521 5.497 RESID 346 (V): HA 3.820 3.820 4.381 -0.561 RESID 346 (V): C 174.750 174.750 175.023 -0.273 RESID 346 (V): CA 60.735 60.735 59.709 1.026 RESID 346 (V): CB 32.284 32.284 30.936 1.348 RESID 346 (V): H 8.531 8.531 8.134 0.397 RESID 347 (P): HA 4.345 4.345 4.557 -0.212 RESID 347 (P): CA 62.910 62.910 63.193 -0.283 RESID 347 (P): CB 32.179 32.179 32.651 -0.472 RESID 348 (K): N 122.040 122.040 121.472 0.568 RESID 348 (K): HA 4.265 4.265 4.360 -0.095 RESID 348 (K): C 176.355 176.355 177.440 -1.085 RESID 348 (K): CA 55.928 55.928 56.277 -0.349 RESID 348 (K): CB 32.714 32.714 33.086 -0.372 RESID 348 (K): H 8.483 8.483 8.307 0.176 RESID 349 (G): N 110.439 110.439 109.456 0.983 RESID 349 (G): C 177.224 177.224 172.330 4.894 RESID 349 (G): CA 44.732 44.732 44.149 0.583 RESID 349 (G): H 8.103 8.103 7.959 0.144 RESID 350 (D): N 121.630 121.630 122.385 -0.755 RESID 350 (D): HA 4.542 4.542 3.961 0.581 RESID 350 (D): C 172.943 172.943 175.561 -2.618 RESID 350 (D): CA 54.611 54.611 53.457 1.154 RESID 350 (D): CB 41.333 41.333 41.121 0.212 RESID 350 (D): H 8.253 8.253 8.222 0.031 RESID 351 (W): N 126.420 126.420 124.175 2.245 RESID 351 (W): HA 4.336 4.336 4.692 -0.356 RESID 351 (W): C 175.474 175.474 175.487 -0.013 RESID 351 (W): CA 60.012 60.012 56.563 3.449 RESID 351 (W): CB 30.379 30.379 29.348 1.032 RESID 351 (W): H 9.050 9.050 6.676 2.374 RESID 352 (R): N 125.212 125.212 123.471 1.741 RESID 352 (R): HA 4.915 4.915 5.062 -0.147 RESID 352 (R): C 173.419 173.419 175.720 -2.301 RESID 352 (R): CA 52.612 52.612 54.527 -1.915 RESID 352 (R): CB 33.712 33.712 33.828 -0.116 RESID 352 (R): H 6.581 6.581 8.296 -1.715 RESID 353 (C): N 126.478 126.478 123.222 3.256 RESID 353 (C): HA 3.573 3.573 4.520 -0.947 RESID 353 (C): C 173.614 173.614 174.897 -1.283 RESID 353 (C): CA 56.747 56.747 57.414 -0.667 RESID 353 (C): CB 29.965 29.965 26.177 3.788 RESID 353 (C): H 8.982 8.982 8.570 0.412 RESID 354 (P): CA 65.437 65.437 65.922 -0.485 RESID 354 (P): CB 32.226 32.226 31.678 0.548 RESID 355 (K): N 119.965 119.965 117.841 2.124 RESID 355 (K): HA 4.006 4.006 4.066 -0.060 RESID 355 (K): C 179.592 179.592 178.609 0.983 RESID 355 (K): CA 59.630 59.630 59.230 0.400 RESID 355 (K): CB 32.384 32.384 31.665 0.719 RESID 355 (K): H 7.800 7.800 8.721 -0.921 RESID 356 (C): N 125.452 125.452 117.088 8.364 RESID 356 (C): HA 3.771 3.771 4.480 -0.709 RESID 356 (C): C 179.399 179.399 177.208 2.191 RESID 356 (C): CA 65.376 65.376 60.104 5.272 RESID 356 (C): CB 28.206 28.206 25.954 2.252 RESID 356 (C): H 8.513 8.513 7.734 0.779 RESID 357 (L): N 120.480 120.480 123.736 -3.256 RESID 357 (L): HA 3.869 3.869 4.093 -0.224 RESID 357 (L): C 179.011 179.011 179.176 -0.165 RESID 357 (L): CA 56.974 56.974 57.751 -0.777 RESID 357 (L): CB 41.807 41.807 41.846 -0.039 RESID 357 (L): H 8.181 8.181 7.962 0.219 RESID 358 (A): N 121.422 121.422 120.969 0.453 RESID 358 (A): HA 4.098 4.098 4.059 0.039 RESID 358 (A): C 178.803 178.803 178.930 -0.127 RESID 358 (A): CA 53.684 53.684 54.430 -0.746 RESID 358 (A): CB 18.262 18.262 18.114 0.148 RESID 358 (A): H 7.422 7.422 7.957 -0.535 RESID 359 (Q): N 117.550 117.550 117.812 -0.262 RESID 359 (Q): HA 4.110 4.110 4.070 0.040 RESID 359 (Q): C 178.826 178.826 177.003 1.823 RESID 359 (Q): CA 56.722 56.722 57.335 -0.613 RESID 359 (Q): CB 29.099 29.099 28.999 0.100 RESID 359 (Q): H 7.545 7.545 7.957 -0.412 N HA C CA CB H RESID 308 (D): 3.870 -0.369 -1.576 0.190 -0.280 -0.077 RESID 309 (L): -1.494 -0.021 -1.325 -1.117 0.474 -0.488 RESID 310 (Y): 5.272 0.281 2.210 -0.932 1.398 0.100 RESID 311 (V): -0.961 -0.886 0.235 1.125 -0.725 0.381 RESID 312 (C): 5.101 -0.605 -2.159 -0.939 5.512 -0.919 RESID 313 (L): 2.531 -0.111 -0.658 -0.521 1.200 -0.047 RESID 314 (L): 0.672 0.307 0.458 -0.575 0.582 0.153 RESID 315 (C): 4.351 0.143 2.431 -0.193 0.763 0.516 RESID 316 (G): 4.736 ----- 3.256 1.261 ----- -0.543 RESID 317 (S): 0.151 0.345 -1.470 -1.976 0.828 0.470 RESID 318 (G): 6.091 ----- -0.641 -0.720 ----- 0.300 RESID 319 (N): -1.812 0.323 -1.531 -2.925 0.913 -0.587 RESID 320 (D): -2.733 -0.172 -4.500 0.241 0.753 0.427 RESID 321 (E): -2.951 -0.197 -1.564 0.778 -0.834 0.902 RESID 322 (D): -0.580 -0.100 0.797 -1.155 -1.393 1.195 RESID 323 (R): 3.602 -0.203 1.582 -0.004 -0.726 0.075 RESID 324 (L): -0.404 -0.231 -1.854 -0.682 0.478 -0.006 RESID 325 (L): -1.199 -0.202 0.347 0.531 -1.982 -0.328 RESID 326 (L): -2.900 ----- -0.441 -0.020 -0.653 0.374 RESID 327 (C): 1.465 -0.482 0.954 1.971 2.668 0.520 RESID 328 (D): 1.771 0.023 -0.892 0.076 0.636 0.633 RESID 329 (G): 6.643 ----- 2.435 0.158 ----- 2.044 RESID 330 (C): 2.112 0.039 0.887 1.290 2.979 0.054 RESID 331 (D): -0.683 0.244 -0.266 1.607 1.068 -0.535 RESID 332 (D): 3.234 0.083 -0.564 0.552 1.016 0.620 RESID 333 (S): -1.768 0.513 1.493 -0.224 -0.179 -0.338 RESID 334 (Y): 0.048 0.495 -1.004 0.879 4.682 0.206 RESID 335 (H): 2.597 0.038 -1.072 2.367 -0.155 0.987 RESID 336 (T): -6.039 -0.706 3.901 -1.223 -2.934 0.218 RESID 337 (F): -2.244 -0.687 1.157 0.655 -1.317 -1.359 RESID 338 (C): 4.786 -0.337 3.035 4.446 4.304 -0.342 RESID 339 (L): 0.555 -0.426 -0.448 -0.687 0.950 -1.531 RESID 340 (I): 4.748 -0.452 0.670 0.124 -0.032 0.389 RESID 342 (P): ----- ----- ----- -1.683 0.077 ----- RESID 343 (L): 1.903 0.002 0.455 -3.978 0.855 -1.172 RESID 344 (H): ----- -0.104 ----- -0.968 0.369 ----- RESID 345 (D): 1.146 0.048 -0.869 -0.762 0.943 -0.416 RESID 346 (V): 5.497 -0.561 -0.273 1.026 1.348 0.397 RESID 347 (P): ----- -0.212 ----- -0.283 -0.472 ----- RESID 348 (K): 0.568 -0.095 -1.085 -0.349 -0.372 0.176 RESID 349 (G): 0.983 ----- 4.894 0.583 ----- 0.144 RESID 350 (D): -0.755 0.581 -2.618 1.154 0.212 0.031 RESID 351 (W): 2.245 -0.356 -0.013 3.449 1.032 2.374 RESID 352 (R): 1.741 -0.147 -2.301 -1.915 -0.116 -1.715 RESID 353 (C): 3.256 -0.947 -1.283 -0.667 3.788 0.412 RESID 354 (P): ----- ----- ----- -0.485 0.548 ----- RESID 355 (K): 2.124 -0.060 0.983 0.400 0.719 -0.921 RESID 356 (C): 8.364 -0.709 2.191 5.272 2.252 0.779 RESID 357 (L): -3.256 -0.224 -0.165 -0.777 -0.039 0.219 RESID 358 (A): 0.453 0.039 -0.127 -0.746 0.148 -0.535 RESID 359 (Q): -0.262 0.040 1.823 -0.613 0.100 -0.412 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 48 Average Difference: -1.261 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 45 Average Difference: 0.133 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.812 ppm Count: 48 Average Difference: -0.152 +/- 1.824 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 52 Average Difference: -0.035 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 1.721 ppm Count: 48 Average Difference: -0.676 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 0.776 ppm Count: 48 Average Difference: -0.053 +/- 0.782 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 118.528 -0.349 RESID 307 (V): HA 3.991 3.991 3.861 0.130 RESID 307 (V): C 177.476 177.476 176.606 0.870 RESID 307 (V): CA 62.065 62.065 64.418 -2.353 RESID 307 (V): CB 32.788 32.788 31.294 1.494 RESID 307 (V): H 7.872 7.872 8.031 -0.159 RESID 308 (D): N 123.079 123.079 119.782 3.297 RESID 308 (D): HA 4.404 4.404 4.373 0.031 RESID 308 (D): C 175.590 175.590 177.457 -1.867 RESID 308 (D): CA 54.414 54.414 56.667 -2.253 RESID 308 (D): CB 41.163 41.163 40.156 1.007 RESID 308 (D): H 8.107 8.107 8.564 -0.457 RESID 309 (L): N 121.827 121.827 118.415 3.412 RESID 309 (L): HA 4.122 4.122 4.064 0.058 RESID 309 (L): C 175.120 175.120 176.718 -1.598 RESID 309 (L): CA 54.941 54.941 56.529 -1.589 RESID 309 (L): CB 42.747 42.747 42.691 0.056 RESID 309 (L): H 7.782 7.782 7.430 0.352 RESID 310 (Y): N 121.643 121.643 118.924 2.719 RESID 310 (Y): HA 4.488 4.488 4.540 -0.052 RESID 310 (Y): C 176.521 176.521 174.634 1.887 RESID 310 (Y): CA 57.274 57.274 57.899 -0.625 RESID 310 (Y): CB 38.499 38.499 39.660 -1.161 RESID 310 (Y): H 7.972 7.972 7.616 0.356 RESID 311 (V): N 116.085 116.085 119.792 -3.707 RESID 311 (V): HA 3.942 3.942 4.505 -0.563 RESID 311 (V): C 174.625 174.625 173.461 1.164 RESID 311 (V): CA 59.412 59.412 59.276 0.136 RESID 311 (V): CB 35.267 35.267 35.829 -0.562 RESID 311 (V): H 7.770 7.770 7.938 -0.168 RESID 312 (C): N 125.869 125.869 120.755 5.114 RESID 312 (C): HA 3.687 3.687 4.500 -0.813 RESID 312 (C): C 173.885 173.885 175.945 -2.060 RESID 312 (C): CA 58.177 58.177 58.733 -0.556 RESID 312 (C): CB 31.625 31.625 25.679 5.946 RESID 312 (C): H 7.352 7.352 8.749 -1.397 RESID 313 (L): N 131.350 131.350 128.953 2.397 RESID 313 (L): HA 3.837 3.837 3.986 -0.149 RESID 313 (L): C 177.490 177.490 177.522 -0.032 RESID 313 (L): CA 57.097 57.097 57.718 -0.621 RESID 313 (L): CB 42.940 42.940 42.186 0.754 RESID 313 (L): H 8.618 8.618 8.211 0.407 RESID 314 (L): N 118.835 118.835 115.724 3.111 RESID 314 (L): HA 4.379 4.379 4.131 0.248 RESID 314 (L): C 178.028 178.028 177.432 0.596 RESID 314 (L): CA 56.444 56.444 56.613 -0.169 RESID 314 (L): CB 42.651 42.651 42.019 0.632 RESID 314 (L): H 8.416 8.416 7.972 0.444 RESID 315 (C): N 117.699 117.699 114.009 3.690 RESID 315 (C): HA 4.987 4.987 4.666 0.321 RESID 315 (C): C 178.187 178.187 175.386 2.801 RESID 315 (C): CA 58.518 58.518 57.386 1.132 RESID 315 (C): CB 31.441 31.441 28.052 3.389 RESID 315 (C): H 8.083 8.083 7.647 0.436 RESID 316 (G): N 113.759 113.759 110.137 3.622 RESID 316 (G): C 177.322 177.322 173.765 3.557 RESID 316 (G): CA 46.379 46.379 45.712 0.667 RESID 316 (G): H 7.964 7.964 8.494 -0.530 RESID 317 (S): N 116.224 116.224 117.199 -0.975 RESID 317 (S): HA 4.799 4.799 4.530 0.269 RESID 317 (S): C 173.213 173.213 174.668 -1.455 RESID 317 (S): CA 56.714 56.714 59.935 -3.221 RESID 317 (S): CB 65.016 65.016 64.172 0.844 RESID 317 (S): H 8.396 8.396 8.386 0.010 RESID 318 (G): N 115.779 115.779 109.142 6.637 RESID 318 (G): C 175.280 175.280 174.506 0.774 RESID 318 (G): CA 44.964 44.964 45.841 -0.877 RESID 318 (G): H 8.995 8.995 8.967 0.028 RESID 319 (N): N 117.359 117.359 119.725 -2.366 RESID 319 (N): HA 4.755 4.755 4.688 0.067 RESID 319 (N): C 174.299 174.299 175.342 -1.043 RESID 319 (N): CA 52.580 52.580 53.030 -0.450 RESID 319 (N): CB 38.665 38.665 38.531 0.134 RESID 319 (N): H 8.100 8.100 8.627 -0.527 RESID 320 (D): N 117.365 117.365 120.730 -3.365 RESID 320 (D): HA 4.273 4.273 4.559 -0.286 RESID 320 (D): C 173.489 173.489 177.164 -3.675 RESID 320 (D): CA 55.882 55.882 55.175 0.707 RESID 320 (D): CB 40.111 40.111 40.096 0.015 RESID 320 (D): H 9.018 9.018 8.280 0.738 RESID 321 (E): N 117.886 117.886 120.929 -3.043 RESID 321 (E): HA 3.803 3.803 4.049 -0.246 RESID 321 (E): C 177.041 177.041 178.381 -1.340 RESID 321 (E): CA 59.903 59.903 59.222 0.681 RESID 321 (E): CB 28.634 28.634 29.551 -0.917 RESID 321 (E): H 9.270 9.270 8.041 1.229 RESID 322 (D): N 118.832 118.832 119.843 -1.011 RESID 322 (D): HA 4.357 4.357 4.495 -0.138 RESID 322 (D): C 178.105 178.105 177.741 0.364 RESID 322 (D): CA 55.433 55.433 56.614 -1.181 RESID 322 (D): CB 39.282 39.282 40.743 -1.461 RESID 322 (D): H 8.963 8.963 7.910 1.053 RESID 323 (R): N 119.537 119.537 116.799 2.738 RESID 323 (R): HA 4.305 4.305 4.508 -0.203 RESID 323 (R): C 176.878 176.878 175.245 1.633 RESID 323 (R): CA 54.828 54.828 55.176 -0.348 RESID 323 (R): CB 30.492 30.492 31.171 -0.679 RESID 323 (R): H 8.036 8.036 7.958 0.078 RESID 324 (L): N 122.512 122.512 122.784 -0.272 RESID 324 (L): HA 4.128 4.128 4.442 -0.314 RESID 324 (L): C 173.644 173.644 175.565 -1.921 RESID 324 (L): CA 54.516 54.516 54.622 -0.106 RESID 324 (L): CB 43.186 43.186 42.910 0.276 RESID 324 (L): H 7.184 7.184 7.405 -0.221 RESID 325 (L): N 127.850 127.850 127.869 -0.019 RESID 325 (L): HA 4.085 4.085 4.258 -0.173 RESID 325 (L): C 174.639 174.639 174.868 -0.229 RESID 325 (L): CA 53.501 53.501 52.955 0.546 RESID 325 (L): CB 42.882 42.882 43.055 -0.173 RESID 325 (L): H 8.663 8.663 8.480 0.183 RESID 326 (L): N 123.988 123.988 124.086 -0.098 RESID 326 (L): C 175.138 175.138 175.855 -0.717 RESID 326 (L): CA 53.510 53.510 53.947 -0.437 RESID 326 (L): CB 43.439 43.439 43.298 0.141 RESID 326 (L): H 8.139 8.139 8.080 0.059 RESID 327 (C): N 129.096 129.096 128.622 0.474 RESID 327 (C): HA 4.669 4.669 5.211 -0.542 RESID 327 (C): C 176.283 176.283 176.031 0.252 RESID 327 (C): CA 60.241 60.241 57.386 2.855 RESID 327 (C): CB 30.977 30.977 27.836 3.141 RESID 327 (C): H 8.955 8.955 8.355 0.600 RESID 328 (D): N 130.207 130.207 129.338 0.869 RESID 328 (D): HA 4.548 4.548 4.492 0.056 RESID 328 (D): C 176.845 176.845 177.550 -0.705 RESID 328 (D): CA 56.716 56.716 56.511 0.205 RESID 328 (D): CB 41.709 41.709 40.640 1.069 RESID 328 (D): H 9.120 9.120 8.741 0.379 RESID 329 (G): N 113.572 113.572 106.559 7.013 RESID 329 (G): C 176.990 176.990 174.636 2.354 RESID 329 (G): CA 46.091 46.091 46.655 -0.564 RESID 329 (G): H 9.925 9.925 8.587 1.338 RESID 330 (C): N 120.909 120.909 116.630 4.279 RESID 330 (C): HA 4.750 4.750 4.607 0.143 RESID 330 (C): C 174.598 174.598 172.492 2.106 RESID 330 (C): CA 58.591 58.591 57.256 1.335 RESID 330 (C): CB 32.793 32.793 29.096 3.697 RESID 330 (C): H 7.754 7.754 7.496 0.258 RESID 331 (D): N 119.370 119.370 121.894 -2.524 RESID 331 (D): HA 4.630 4.630 5.011 -0.381 RESID 331 (D): C 175.019 175.019 174.560 0.459 RESID 331 (D): CA 56.240 56.240 53.905 2.335 RESID 331 (D): CB 41.098 41.098 40.911 0.187 RESID 331 (D): H 8.124 8.124 8.491 -0.367 RESID 332 (D): N 123.056 123.056 119.657 3.399 RESID 332 (D): HA 4.784 4.784 4.858 -0.074 RESID 332 (D): C 174.899 174.899 174.555 0.344 RESID 332 (D): CA 55.577 55.577 53.737 1.840 RESID 332 (D): CB 42.723 42.723 43.579 -0.856 RESID 332 (D): H 8.655 8.655 7.927 0.728 RESID 333 (S): N 114.384 114.384 119.027 -4.643 RESID 333 (S): HA 5.805 5.805 5.547 0.258 RESID 333 (S): C 175.056 175.056 173.313 1.743 RESID 333 (S): CA 56.956 56.956 56.729 0.227 RESID 333 (S): CB 65.816 65.816 65.597 0.219 RESID 333 (S): H 8.048 8.048 8.806 -0.758 RESID 334 (Y): N 119.063 119.063 117.385 1.678 RESID 334 (Y): HA 5.348 5.348 4.709 0.639 RESID 334 (Y): C 172.769 172.769 173.762 -0.993 RESID 334 (Y): CA 56.301 56.301 55.357 0.944 RESID 334 (Y): CB 44.519 44.519 40.173 4.346 RESID 334 (Y): H 8.524 8.524 7.563 0.961 RESID 335 (H): N 122.478 122.478 119.084 3.394 RESID 335 (H): HA 5.073 5.073 5.019 0.054 RESID 335 (H): C 176.248 176.248 177.320 -1.072 RESID 335 (H): CA 57.819 57.819 54.719 3.100 RESID 335 (H): CB 30.751 30.751 30.907 -0.156 RESID 335 (H): H 9.094 9.094 8.604 0.490 RESID 336 (T): N 113.249 113.249 114.237 -0.988 RESID 336 (T): HA 3.540 3.540 4.139 -0.599 RESID 336 (T): C 178.618 178.618 174.736 3.882 RESID 336 (T): CA 64.925 64.925 65.489 -0.564 RESID 336 (T): CB 66.144 66.144 68.902 -2.758 RESID 336 (T): H 8.774 8.774 8.425 0.349 RESID 337 (F): N 111.508 111.508 111.857 -0.349 RESID 337 (F): HA 4.614 4.614 5.339 -0.725 RESID 337 (F): C 176.411 176.411 175.177 1.234 RESID 337 (F): CA 56.120 56.120 55.080 1.040 RESID 337 (F): CB 37.613 37.613 38.629 -1.016 RESID 337 (F): H 6.404 6.404 7.045 -0.641 RESID 338 (C): N 123.999 123.999 119.503 4.496 RESID 338 (C): HA 4.333 4.333 4.369 -0.036 RESID 338 (C): C 176.704 176.704 174.872 1.832 RESID 338 (C): CA 61.911 61.911 60.425 1.486 RESID 338 (C): CB 31.093 31.093 27.807 3.286 RESID 338 (C): H 7.242 7.242 7.612 -0.370 RESID 339 (L): N 119.805 119.805 118.729 1.076 RESID 339 (L): HA 3.905 3.905 4.423 -0.518 RESID 339 (L): C 174.380 174.380 175.266 -0.886 RESID 339 (L): CA 55.500 55.500 55.833 -0.333 RESID 339 (L): CB 44.091 44.091 43.839 0.252 RESID 339 (L): H 6.373 6.373 7.587 -1.214 RESID 340 (I): N 118.573 118.573 115.409 3.164 RESID 340 (I): HA 4.187 4.187 4.718 -0.531 RESID 340 (I): C 175.079 175.079 174.350 0.729 RESID 340 (I): CA 57.800 57.800 58.036 -0.236 RESID 340 (I): CB 40.240 40.240 39.842 0.398 RESID 340 (I): H 7.902 7.902 7.506 0.396 RESID 342 (P): CA 62.879 62.879 64.059 -1.181 RESID 342 (P): CB 32.179 32.179 32.301 -0.122 RESID 343 (L): N 120.513 120.513 116.484 4.029 RESID 343 (L): HA 4.409 4.409 4.584 -0.175 RESID 343 (L): C 177.584 177.584 176.726 0.858 RESID 343 (L): CA 53.509 53.509 54.887 -1.378 RESID 343 (L): CB 43.383 43.383 43.590 -0.207 RESID 343 (L): H 7.545 7.545 8.135 -0.590 RESID 344 (H): HA 4.348 4.348 4.727 -0.379 RESID 344 (H): CA 57.627 57.627 54.218 3.409 RESID 344 (H): CB 30.363 30.363 31.393 -1.030 RESID 345 (D): N 117.422 117.422 120.918 -3.496 RESID 345 (D): HA 4.740 4.740 4.660 0.080 RESID 345 (D): C 174.506 174.506 175.686 -1.180 RESID 345 (D): CA 52.254 52.254 54.105 -1.851 RESID 345 (D): CB 43.198 43.198 40.304 2.894 RESID 345 (D): H 7.611 7.611 8.505 -0.894 RESID 346 (V): N 123.018 123.018 123.836 -0.818 RESID 346 (V): HA 3.820 3.820 4.739 -0.919 RESID 346 (V): C 174.750 174.750 174.348 0.402 RESID 346 (V): CA 60.735 60.735 58.739 1.996 RESID 346 (V): CB 32.284 32.284 32.800 -0.516 RESID 346 (V): H 8.531 8.531 8.158 0.373 RESID 347 (P): HA 4.345 4.345 4.732 -0.387 RESID 347 (P): CA 62.910 62.910 63.235 -0.325 RESID 347 (P): CB 32.179 32.179 32.561 -0.382 RESID 348 (K): N 122.040 122.040 121.294 0.746 RESID 348 (K): HA 4.265 4.265 4.208 0.057 RESID 348 (K): C 176.355 176.355 175.989 0.366 RESID 348 (K): CA 55.928 55.928 55.191 0.738 RESID 348 (K): CB 32.714 32.714 33.730 -1.016 RESID 348 (K): H 8.483 8.483 8.141 0.342 RESID 349 (G): N 110.439 110.439 108.317 2.122 RESID 349 (G): C 177.224 177.224 173.572 3.652 RESID 349 (G): CA 44.732 44.732 44.568 0.164 RESID 349 (G): H 8.103 8.103 7.966 0.137 RESID 350 (D): N 121.630 121.630 121.115 0.515 RESID 350 (D): HA 4.542 4.542 4.373 0.169 RESID 350 (D): C 172.943 172.943 175.323 -2.380 RESID 350 (D): CA 54.611 54.611 53.656 0.955 RESID 350 (D): CB 41.333 41.333 41.207 0.126 RESID 350 (D): H 8.253 8.253 8.209 0.044 RESID 351 (W): N 126.420 126.420 123.100 3.320 RESID 351 (W): HA 4.336 4.336 4.618 -0.282 RESID 351 (W): C 175.474 175.474 175.864 -0.390 RESID 351 (W): CA 60.012 60.012 57.056 2.957 RESID 351 (W): CB 30.379 30.379 30.034 0.345 RESID 351 (W): H 9.050 9.050 8.296 0.754 RESID 352 (R): N 125.212 125.212 122.919 2.293 RESID 352 (R): HA 4.915 4.915 4.828 0.087 RESID 352 (R): C 173.419 173.419 175.464 -2.045 RESID 352 (R): CA 52.612 52.612 54.446 -1.834 RESID 352 (R): CB 33.712 33.712 34.164 -0.452 RESID 352 (R): H 6.581 6.581 8.472 -1.891 RESID 353 (C): N 126.478 126.478 124.163 2.315 RESID 353 (C): HA 3.573 3.573 4.481 -0.908 RESID 353 (C): C 173.614 173.614 175.538 -1.924 RESID 353 (C): CA 56.747 56.747 57.942 -1.195 RESID 353 (C): CB 29.965 29.965 26.361 3.604 RESID 353 (C): H 8.982 8.982 8.686 0.296 RESID 354 (P): CA 65.437 65.437 65.960 -0.523 RESID 354 (P): CB 32.226 32.226 31.710 0.516 RESID 355 (K): N 119.965 119.965 116.988 2.977 RESID 355 (K): HA 4.006 4.006 4.148 -0.142 RESID 355 (K): C 179.592 179.592 178.603 0.989 RESID 355 (K): CA 59.630 59.630 59.018 0.612 RESID 355 (K): CB 32.384 32.384 31.608 0.776 RESID 355 (K): H 7.800 7.800 8.622 -0.822 RESID 356 (C): N 125.452 125.452 119.031 6.421 RESID 356 (C): HA 3.771 3.771 4.301 -0.530 RESID 356 (C): C 179.399 179.399 177.099 2.300 RESID 356 (C): CA 65.376 65.376 62.123 3.253 RESID 356 (C): CB 28.206 28.206 25.771 2.435 RESID 356 (C): H 8.513 8.513 7.691 0.822 RESID 357 (L): N 120.480 120.480 121.931 -1.451 RESID 357 (L): HA 3.869 3.869 4.018 -0.149 RESID 357 (L): C 179.011 179.011 178.550 0.461 RESID 357 (L): CA 56.974 56.974 58.074 -1.100 RESID 357 (L): CB 41.807 41.807 41.707 0.100 RESID 357 (L): H 8.181 8.181 8.397 -0.216 RESID 358 (A): N 121.422 121.422 119.861 1.561 RESID 358 (A): HA 4.098 4.098 4.057 0.041 RESID 358 (A): C 178.803 178.803 178.832 -0.029 RESID 358 (A): CA 53.684 53.684 54.460 -0.776 RESID 358 (A): CB 18.262 18.262 17.951 0.310 RESID 358 (A): H 7.422 7.422 7.796 -0.374 RESID 359 (Q): N 117.550 117.550 117.883 -0.333 RESID 359 (Q): HA 4.110 4.110 4.059 0.051 RESID 359 (Q): C 178.826 178.826 176.851 1.975 RESID 359 (Q): CA 56.722 56.722 57.454 -0.732 RESID 359 (Q): CB 29.099 29.099 28.958 0.141 RESID 359 (Q): H 7.545 7.545 8.042 -0.497 N HA C CA CB H RESID 308 (D): 3.297 0.031 -1.867 -2.253 1.007 -0.457 RESID 309 (L): 3.412 0.058 -1.598 -1.589 0.056 0.352 RESID 310 (Y): 2.719 -0.052 1.887 -0.625 -1.161 0.356 RESID 311 (V): -3.707 -0.563 1.164 0.136 -0.562 -0.168 RESID 312 (C): 5.114 -0.813 -2.060 -0.556 5.946 -1.397 RESID 313 (L): 2.397 -0.149 -0.032 -0.621 0.754 0.407 RESID 314 (L): 3.111 0.248 0.596 -0.169 0.632 0.444 RESID 315 (C): 3.690 0.321 2.801 1.132 3.389 0.436 RESID 316 (G): 3.622 ----- 3.557 0.667 ----- -0.530 RESID 317 (S): -0.975 0.269 -1.455 -3.221 0.844 0.010 RESID 318 (G): 6.637 ----- 0.774 -0.877 ----- 0.028 RESID 319 (N): -2.366 0.067 -1.043 -0.450 0.134 -0.527 RESID 320 (D): -3.365 -0.286 -3.675 0.707 0.015 0.738 RESID 321 (E): -3.043 -0.246 -1.340 0.681 -0.917 1.229 RESID 322 (D): -1.011 -0.138 0.364 -1.181 -1.461 1.053 RESID 323 (R): 2.738 -0.203 1.633 -0.348 -0.679 0.078 RESID 324 (L): -0.272 -0.314 -1.921 -0.106 0.276 -0.221 RESID 325 (L): -0.019 -0.173 -0.229 0.546 -0.173 0.183 RESID 326 (L): -0.098 ----- -0.717 -0.437 0.141 0.059 RESID 327 (C): 0.474 -0.542 0.252 2.855 3.141 0.600 RESID 328 (D): 0.869 0.056 -0.705 0.205 1.069 0.379 RESID 329 (G): 7.013 ----- 2.354 -0.564 ----- 1.338 RESID 330 (C): 4.279 0.143 2.106 1.335 3.697 0.258 RESID 331 (D): -2.524 -0.381 0.459 2.335 0.187 -0.367 RESID 332 (D): 3.399 -0.074 0.344 1.840 -0.856 0.728 RESID 333 (S): -4.643 0.258 1.743 0.227 0.219 -0.758 RESID 334 (Y): 1.678 0.639 -0.993 0.944 4.346 0.961 RESID 335 (H): 3.394 0.054 -1.072 3.100 -0.156 0.490 RESID 336 (T): -0.988 -0.599 3.882 -0.564 -2.758 0.349 RESID 337 (F): -0.349 -0.725 1.234 1.040 -1.016 -0.641 RESID 338 (C): 4.496 -0.036 1.832 1.486 3.286 -0.370 RESID 339 (L): 1.076 -0.518 -0.886 -0.333 0.252 -1.214 RESID 340 (I): 3.164 -0.531 0.729 -0.236 0.398 0.396 RESID 342 (P): ----- ----- ----- -1.181 -0.122 ----- RESID 343 (L): 4.029 -0.175 0.858 -1.378 -0.207 -0.590 RESID 344 (H): ----- -0.379 ----- 3.409 -1.030 ----- RESID 345 (D): -3.496 0.080 -1.180 -1.851 2.894 -0.894 RESID 346 (V): -0.818 -0.919 0.402 1.996 -0.516 0.373 RESID 347 (P): ----- -0.387 ----- -0.325 -0.382 ----- RESID 348 (K): 0.746 0.057 0.366 0.738 -1.016 0.342 RESID 349 (G): 2.122 ----- 3.652 0.164 ----- 0.137 RESID 350 (D): 0.515 0.169 -2.380 0.955 0.126 0.044 RESID 351 (W): 3.320 -0.282 -0.390 2.957 0.345 0.754 RESID 352 (R): 2.293 0.087 -2.045 -1.834 -0.452 -1.891 RESID 353 (C): 2.315 -0.908 -1.924 -1.195 3.604 0.296 RESID 354 (P): ----- ----- ----- -0.523 0.516 ----- RESID 355 (K): 2.977 -0.142 0.989 0.612 0.776 -0.822 RESID 356 (C): 6.421 -0.530 2.300 3.253 2.435 0.822 RESID 357 (L): -1.451 -0.149 0.461 -1.100 0.100 -0.216 RESID 358 (A): 1.561 0.041 -0.029 -0.776 0.310 -0.374 RESID 359 (Q): -0.333 0.051 1.975 -0.732 0.141 -0.497 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 48 Average Difference: -1.314 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 45 Average Difference: 0.166 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.709 ppm Count: 48 Average Difference: -0.251 +/- 1.708 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 52 Average Difference: -0.114 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 48 Average Difference: -0.605 +/- 1.693 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 48 Average Difference: -0.032 +/- 0.673 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.311 -2.132 RESID 307 (V): HA 3.991 3.991 3.961 0.030 RESID 307 (V): C 177.476 177.476 175.817 1.659 RESID 307 (V): CA 62.065 62.065 63.711 -1.646 RESID 307 (V): CB 32.788 32.788 31.799 0.989 RESID 307 (V): H 7.872 7.872 8.200 -0.328 RESID 308 (D): N 123.079 123.079 119.758 3.321 RESID 308 (D): HA 4.404 4.404 4.631 -0.227 RESID 308 (D): C 175.590 175.590 176.625 -1.035 RESID 308 (D): CA 54.414 54.414 53.605 0.809 RESID 308 (D): CB 41.163 41.163 40.977 0.186 RESID 308 (D): H 8.107 8.107 8.024 0.083 RESID 309 (L): N 121.827 121.827 124.873 -3.046 RESID 309 (L): HA 4.122 4.122 4.036 0.086 RESID 309 (L): C 175.120 175.120 176.869 -1.749 RESID 309 (L): CA 54.941 54.941 56.149 -1.208 RESID 309 (L): CB 42.747 42.747 42.351 0.396 RESID 309 (L): H 7.782 7.782 8.576 -0.794 RESID 310 (Y): N 121.643 121.643 117.176 4.467 RESID 310 (Y): HA 4.488 4.488 4.554 -0.066 RESID 310 (Y): C 176.521 176.521 173.966 2.555 RESID 310 (Y): CA 57.274 57.274 57.839 -0.565 RESID 310 (Y): CB 38.499 38.499 40.571 -2.072 RESID 310 (Y): H 7.972 7.972 7.974 -0.002 RESID 311 (V): N 116.085 116.085 121.344 -5.259 RESID 311 (V): HA 3.942 3.942 4.357 -0.415 RESID 311 (V): C 174.625 174.625 173.819 0.806 RESID 311 (V): CA 59.412 59.412 59.812 -0.400 RESID 311 (V): CB 35.267 35.267 35.465 -0.198 RESID 311 (V): H 7.770 7.770 8.273 -0.503 RESID 312 (C): N 125.869 125.869 125.952 -0.083 RESID 312 (C): HA 3.687 3.687 4.410 -0.723 RESID 312 (C): C 173.885 173.885 176.080 -2.195 RESID 312 (C): CA 58.177 58.177 58.486 -0.309 RESID 312 (C): CB 31.625 31.625 25.890 5.735 RESID 312 (C): H 7.352 7.352 8.349 -0.997 RESID 313 (L): N 131.350 131.350 127.990 3.360 RESID 313 (L): HA 3.837 3.837 3.939 -0.102 RESID 313 (L): C 177.490 177.490 178.028 -0.538 RESID 313 (L): CA 57.097 57.097 57.644 -0.547 RESID 313 (L): CB 42.940 42.940 41.803 1.137 RESID 313 (L): H 8.618 8.618 8.367 0.251 RESID 314 (L): N 118.835 118.835 117.432 1.403 RESID 314 (L): HA 4.379 4.379 4.069 0.310 RESID 314 (L): C 178.028 178.028 177.932 0.096 RESID 314 (L): CA 56.444 56.444 56.853 -0.409 RESID 314 (L): CB 42.651 42.651 41.859 0.792 RESID 314 (L): H 8.416 8.416 7.881 0.535 RESID 315 (C): N 117.699 117.699 114.970 2.729 RESID 315 (C): HA 4.987 4.987 4.785 0.202 RESID 315 (C): C 178.187 178.187 175.883 2.304 RESID 315 (C): CA 58.518 58.518 59.482 -0.964 RESID 315 (C): CB 31.441 31.441 30.576 0.865 RESID 315 (C): H 8.083 8.083 7.707 0.376 RESID 316 (G): N 113.759 113.759 109.691 4.068 RESID 316 (G): C 177.322 177.322 173.434 3.888 RESID 316 (G): CA 46.379 46.379 45.246 1.133 RESID 316 (G): H 7.964 7.964 8.812 -0.848 RESID 317 (S): N 116.224 116.224 114.417 1.807 RESID 317 (S): HA 4.799 4.799 4.766 0.033 RESID 317 (S): C 173.213 173.213 174.623 -1.410 RESID 317 (S): CA 56.714 56.714 57.108 -0.393 RESID 317 (S): CB 65.016 65.016 65.827 -0.811 RESID 317 (S): H 8.396 8.396 7.635 0.761 RESID 318 (G): N 115.779 115.779 110.620 5.159 RESID 318 (G): C 175.280 175.280 176.151 -0.871 RESID 318 (G): CA 44.964 44.964 46.257 -1.293 RESID 318 (G): H 8.995 8.995 9.058 -0.063 RESID 319 (N): N 117.359 117.359 120.371 -3.012 RESID 319 (N): HA 4.755 4.755 4.504 0.251 RESID 319 (N): C 174.299 174.299 176.718 -2.419 RESID 319 (N): CA 52.580 52.580 55.891 -3.311 RESID 319 (N): CB 38.665 38.665 38.447 0.218 RESID 319 (N): H 8.100 8.100 8.564 -0.464 RESID 320 (D): N 117.365 117.365 118.334 -0.969 RESID 320 (D): HA 4.273 4.273 4.463 -0.190 RESID 320 (D): C 173.489 173.489 177.379 -3.890 RESID 320 (D): CA 55.882 55.882 55.316 0.566 RESID 320 (D): CB 40.111 40.111 39.659 0.452 RESID 320 (D): H 9.018 9.018 8.349 0.669 RESID 321 (E): N 117.886 117.886 120.943 -3.057 RESID 321 (E): HA 3.803 3.803 4.045 -0.242 RESID 321 (E): C 177.041 177.041 178.685 -1.644 RESID 321 (E): CA 59.903 59.903 59.141 0.762 RESID 321 (E): CB 28.634 28.634 29.495 -0.861 RESID 321 (E): H 9.270 9.270 8.418 0.852 RESID 322 (D): N 118.832 118.832 120.238 -1.406 RESID 322 (D): HA 4.357 4.357 4.466 -0.109 RESID 322 (D): C 178.105 178.105 177.756 0.349 RESID 322 (D): CA 55.433 55.433 56.709 -1.276 RESID 322 (D): CB 39.282 39.282 40.783 -1.501 RESID 322 (D): H 8.963 8.963 7.704 1.259 RESID 323 (R): N 119.537 119.537 116.489 3.048 RESID 323 (R): HA 4.305 4.305 4.659 -0.354 RESID 323 (R): C 176.878 176.878 175.059 1.819 RESID 323 (R): CA 54.828 54.828 54.901 -0.073 RESID 323 (R): CB 30.492 30.492 31.002 -0.509 RESID 323 (R): H 8.036 8.036 7.920 0.116 RESID 324 (L): N 122.512 122.512 122.756 -0.244 RESID 324 (L): HA 4.128 4.128 4.448 -0.320 RESID 324 (L): C 173.644 173.644 175.513 -1.869 RESID 324 (L): CA 54.516 54.516 54.474 0.042 RESID 324 (L): CB 43.186 43.186 42.750 0.436 RESID 324 (L): H 7.184 7.184 7.352 -0.168 RESID 325 (L): N 127.850 127.850 127.872 -0.022 RESID 325 (L): HA 4.085 4.085 4.208 -0.123 RESID 325 (L): C 174.639 174.639 175.076 -0.437 RESID 325 (L): CA 53.501 53.501 52.994 0.507 RESID 325 (L): CB 42.882 42.882 43.018 -0.136 RESID 325 (L): H 8.663 8.663 7.989 0.674 RESID 326 (L): N 123.988 123.988 123.218 0.770 RESID 326 (L): C 175.138 175.138 175.853 -0.715 RESID 326 (L): CA 53.510 53.510 53.973 -0.463 RESID 326 (L): CB 43.439 43.439 43.523 -0.084 RESID 326 (L): H 8.139 8.139 7.962 0.177 RESID 327 (C): N 129.096 129.096 128.410 0.686 RESID 327 (C): HA 4.669 4.669 4.977 -0.308 RESID 327 (C): C 176.283 176.283 176.206 0.077 RESID 327 (C): CA 60.241 60.241 58.301 1.940 RESID 327 (C): CB 30.977 30.977 26.822 4.155 RESID 327 (C): H 8.955 8.955 8.820 0.135 RESID 328 (D): N 130.207 130.207 129.593 0.614 RESID 328 (D): HA 4.548 4.548 4.475 0.073 RESID 328 (D): C 176.845 176.845 178.047 -1.202 RESID 328 (D): CA 56.716 56.716 56.726 -0.010 RESID 328 (D): CB 41.709 41.709 40.791 0.917 RESID 328 (D): H 9.120 9.120 8.544 0.576 RESID 329 (G): N 113.572 113.572 107.473 6.099 RESID 329 (G): C 176.990 176.990 174.244 2.746 RESID 329 (G): CA 46.091 46.091 45.927 0.164 RESID 329 (G): H 9.925 9.925 8.368 1.557 RESID 330 (C): N 120.909 120.909 114.164 6.745 RESID 330 (C): HA 4.750 4.750 4.676 0.074 RESID 330 (C): C 174.598 174.598 172.623 1.975 RESID 330 (C): CA 58.591 58.591 56.707 1.884 RESID 330 (C): CB 32.793 32.793 30.310 2.483 RESID 330 (C): H 7.754 7.754 7.539 0.215 RESID 331 (D): N 119.370 119.370 122.575 -3.205 RESID 331 (D): HA 4.630 4.630 4.459 0.171 RESID 331 (D): C 175.019 175.019 175.070 -0.051 RESID 331 (D): CA 56.240 56.240 55.353 0.887 RESID 331 (D): CB 41.098 41.098 39.792 1.306 RESID 331 (D): H 8.124 8.124 8.488 -0.364 RESID 332 (D): N 123.056 123.056 125.170 -2.114 RESID 332 (D): HA 4.784 4.784 4.819 -0.035 RESID 332 (D): C 174.899 174.899 174.564 0.335 RESID 332 (D): CA 55.577 55.577 53.524 2.053 RESID 332 (D): CB 42.723 42.723 44.454 -1.731 RESID 332 (D): H 8.655 8.655 8.347 0.308 RESID 333 (S): N 114.384 114.384 121.093 -6.709 RESID 333 (S): HA 5.805 5.805 5.596 0.209 RESID 333 (S): C 175.056 175.056 173.304 1.752 RESID 333 (S): CA 56.956 56.956 56.982 -0.026 RESID 333 (S): CB 65.816 65.816 65.582 0.234 RESID 333 (S): H 8.048 8.048 8.573 -0.525 RESID 334 (Y): N 119.063 119.063 118.484 0.579 RESID 334 (Y): HA 5.348 5.348 4.802 0.546 RESID 334 (Y): C 172.769 172.769 173.719 -0.950 RESID 334 (Y): CA 56.301 56.301 55.503 0.798 RESID 334 (Y): CB 44.519 44.519 40.200 4.319 RESID 334 (Y): H 8.524 8.524 7.786 0.738 RESID 335 (H): N 122.478 122.478 119.817 2.661 RESID 335 (H): HA 5.073 5.073 5.021 0.052 RESID 335 (H): C 176.248 176.248 176.924 -0.676 RESID 335 (H): CA 57.819 57.819 54.625 3.194 RESID 335 (H): CB 30.751 30.751 31.204 -0.453 RESID 335 (H): H 9.094 9.094 7.741 1.353 RESID 336 (T): N 113.249 113.249 114.255 -1.006 RESID 336 (T): HA 3.540 3.540 4.105 -0.565 RESID 336 (T): C 178.618 178.618 174.791 3.827 RESID 336 (T): CA 64.925 64.925 64.694 0.231 RESID 336 (T): CB 66.144 66.144 69.141 -2.997 RESID 336 (T): H 8.774 8.774 8.277 0.497 RESID 337 (F): N 111.508 111.508 114.814 -3.306 RESID 337 (F): HA 4.614 4.614 5.198 -0.584 RESID 337 (F): C 176.411 176.411 175.303 1.108 RESID 337 (F): CA 56.120 56.120 55.169 0.951 RESID 337 (F): CB 37.613 37.613 38.913 -1.300 RESID 337 (F): H 6.404 6.404 7.210 -0.806 RESID 338 (C): N 123.999 123.999 119.431 4.568 RESID 338 (C): HA 4.333 4.333 4.789 -0.456 RESID 338 (C): C 176.704 176.704 173.810 2.894 RESID 338 (C): CA 61.911 61.911 57.681 4.230 RESID 338 (C): CB 31.093 31.093 27.094 3.999 RESID 338 (C): H 7.242 7.242 7.293 -0.051 RESID 339 (L): N 119.805 119.805 120.515 -0.710 RESID 339 (L): HA 3.905 3.905 4.475 -0.570 RESID 339 (L): C 174.380 174.380 174.934 -0.554 RESID 339 (L): CA 55.500 55.500 56.035 -0.535 RESID 339 (L): CB 44.091 44.091 43.867 0.224 RESID 339 (L): H 6.373 6.373 7.727 -1.354 RESID 340 (I): N 118.573 118.573 115.771 2.802 RESID 340 (I): HA 4.187 4.187 4.739 -0.552 RESID 340 (I): C 175.079 175.079 174.321 0.758 RESID 340 (I): CA 57.800 57.800 58.093 -0.293 RESID 340 (I): CB 40.240 40.240 39.868 0.372 RESID 340 (I): H 7.902 7.902 7.658 0.244 RESID 342 (P): CA 62.879 62.879 64.165 -1.286 RESID 342 (P): CB 32.179 32.179 32.228 -0.049 RESID 343 (L): N 120.513 120.513 116.557 3.956 RESID 343 (L): HA 4.409 4.409 4.582 -0.173 RESID 343 (L): C 177.584 177.584 176.448 1.136 RESID 343 (L): CA 53.509 53.509 54.859 -1.350 RESID 343 (L): CB 43.383 43.383 43.199 0.184 RESID 343 (L): H 7.545 7.545 8.106 -0.561 RESID 344 (H): HA 4.348 4.348 4.716 -0.368 RESID 344 (H): CA 57.627 57.627 54.256 3.371 RESID 344 (H): CB 30.363 30.363 31.978 -1.615 RESID 345 (D): N 117.422 117.422 122.971 -5.549 RESID 345 (D): HA 4.740 4.740 4.622 0.118 RESID 345 (D): C 174.506 174.506 175.422 -0.916 RESID 345 (D): CA 52.254 52.254 53.817 -1.563 RESID 345 (D): CB 43.198 43.198 40.174 3.024 RESID 345 (D): H 7.611 7.611 8.624 -1.013 RESID 346 (V): N 123.018 123.018 123.823 -0.805 RESID 346 (V): HA 3.820 3.820 4.687 -0.867 RESID 346 (V): C 174.750 174.750 174.444 0.306 RESID 346 (V): CA 60.735 60.735 58.310 2.425 RESID 346 (V): CB 32.284 32.284 32.556 -0.272 RESID 346 (V): H 8.531 8.531 7.697 0.834 RESID 347 (P): HA 4.345 4.345 4.800 -0.455 RESID 347 (P): CA 62.910 62.910 63.136 -0.226 RESID 347 (P): CB 32.179 32.179 32.827 -0.648 RESID 348 (K): N 122.040 122.040 120.153 1.887 RESID 348 (K): HA 4.265 4.265 4.297 -0.032 RESID 348 (K): C 176.355 176.355 175.973 0.382 RESID 348 (K): CA 55.928 55.928 55.640 0.288 RESID 348 (K): CB 32.714 32.714 32.896 -0.182 RESID 348 (K): H 8.483 8.483 8.321 0.162 RESID 349 (G): N 110.439 110.439 109.038 1.401 RESID 349 (G): C 177.224 177.224 173.679 3.545 RESID 349 (G): CA 44.732 44.732 44.199 0.533 RESID 349 (G): H 8.103 8.103 7.882 0.221 RESID 350 (D): N 121.630 121.630 119.433 2.197 RESID 350 (D): HA 4.542 4.542 4.311 0.231 RESID 350 (D): C 172.943 172.943 175.915 -2.972 RESID 350 (D): CA 54.611 54.611 54.444 0.167 RESID 350 (D): CB 41.333 41.333 41.203 0.130 RESID 350 (D): H 8.253 8.253 8.152 0.101 RESID 351 (W): N 126.420 126.420 121.772 4.648 RESID 351 (W): HA 4.336 4.336 4.673 -0.337 RESID 351 (W): C 175.474 175.474 175.505 -0.031 RESID 351 (W): CA 60.012 60.012 57.195 2.817 RESID 351 (W): CB 30.379 30.379 30.345 0.034 RESID 351 (W): H 9.050 9.050 8.512 0.538 RESID 352 (R): N 125.212 125.212 123.808 1.404 RESID 352 (R): HA 4.915 4.915 4.904 0.011 RESID 352 (R): C 173.419 173.419 175.555 -2.136 RESID 352 (R): CA 52.612 52.612 54.382 -1.770 RESID 352 (R): CB 33.712 33.712 34.081 -0.369 RESID 352 (R): H 6.581 6.581 8.622 -2.041 RESID 353 (C): N 126.478 126.478 121.894 4.584 RESID 353 (C): HA 3.573 3.573 4.541 -0.968 RESID 353 (C): C 173.614 173.614 175.027 -1.413 RESID 353 (C): CA 56.747 56.747 56.531 0.216 RESID 353 (C): CB 29.965 29.965 26.473 3.492 RESID 353 (C): H 8.982 8.982 8.445 0.537 RESID 354 (P): CA 65.437 65.437 65.377 0.060 RESID 354 (P): CB 32.226 32.226 31.642 0.585 RESID 355 (K): N 119.965 119.965 115.926 4.039 RESID 355 (K): HA 4.006 4.006 4.095 -0.089 RESID 355 (K): C 179.592 179.592 178.450 1.142 RESID 355 (K): CA 59.630 59.630 58.988 0.642 RESID 355 (K): CB 32.384 32.384 31.248 1.136 RESID 355 (K): H 7.800 7.800 8.192 -0.392 RESID 356 (C): N 125.452 125.452 119.089 6.363 RESID 356 (C): HA 3.771 3.771 4.420 -0.649 RESID 356 (C): C 179.399 179.399 177.233 2.166 RESID 356 (C): CA 65.376 65.376 62.744 2.632 RESID 356 (C): CB 28.206 28.206 25.818 2.388 RESID 356 (C): H 8.513 8.513 7.559 0.954 RESID 357 (L): N 120.480 120.480 121.030 -0.550 RESID 357 (L): HA 3.869 3.869 4.074 -0.205 RESID 357 (L): C 179.011 179.011 178.865 0.146 RESID 357 (L): CA 56.974 56.974 58.129 -1.155 RESID 357 (L): CB 41.807 41.807 41.796 0.011 RESID 357 (L): H 8.181 8.181 7.721 0.460 RESID 358 (A): N 121.422 121.422 120.291 1.131 RESID 358 (A): HA 4.098 4.098 4.076 0.022 RESID 358 (A): C 178.803 178.803 178.869 -0.066 RESID 358 (A): CA 53.684 53.684 54.381 -0.697 RESID 358 (A): CB 18.262 18.262 18.039 0.223 RESID 358 (A): H 7.422 7.422 7.601 -0.179 RESID 359 (Q): N 117.550 117.550 117.656 -0.106 RESID 359 (Q): HA 4.110 4.110 4.075 0.035 RESID 359 (Q): C 178.826 178.826 176.917 1.909 RESID 359 (Q): CA 56.722 56.722 57.404 -0.682 RESID 359 (Q): CB 29.099 29.099 29.052 0.048 RESID 359 (Q): H 7.545 7.545 8.002 -0.457 N HA C CA CB H RESID 308 (D): 3.321 -0.227 -1.035 0.809 0.186 0.083 RESID 309 (L): -3.046 0.086 -1.749 -1.208 0.396 -0.794 RESID 310 (Y): 4.467 -0.066 2.555 -0.565 -2.072 -0.002 RESID 311 (V): -5.259 -0.415 0.806 -0.400 -0.198 -0.503 RESID 312 (C): -0.083 -0.723 -2.195 -0.309 5.735 -0.997 RESID 313 (L): 3.360 -0.102 -0.538 -0.547 1.137 0.251 RESID 314 (L): 1.403 0.310 0.096 -0.409 0.792 0.535 RESID 315 (C): 2.729 0.202 2.304 -0.964 0.865 0.376 RESID 316 (G): 4.068 ----- 3.888 1.133 ----- -0.848 RESID 317 (S): 1.807 0.033 -1.410 -0.393 -0.811 0.761 RESID 318 (G): 5.159 ----- -0.871 -1.293 ----- -0.063 RESID 319 (N): -3.012 0.251 -2.419 -3.311 0.218 -0.464 RESID 320 (D): -0.969 -0.190 -3.890 0.566 0.452 0.669 RESID 321 (E): -3.057 -0.242 -1.644 0.762 -0.861 0.852 RESID 322 (D): -1.406 -0.109 0.349 -1.276 -1.501 1.259 RESID 323 (R): 3.048 -0.354 1.819 -0.073 -0.509 0.116 RESID 324 (L): -0.244 -0.320 -1.869 0.042 0.436 -0.168 RESID 325 (L): -0.022 -0.123 -0.437 0.507 -0.136 0.674 RESID 326 (L): 0.770 ----- -0.715 -0.463 -0.084 0.177 RESID 327 (C): 0.686 -0.308 0.077 1.940 4.155 0.135 RESID 328 (D): 0.614 0.073 -1.202 -0.010 0.917 0.576 RESID 329 (G): 6.099 ----- 2.746 0.164 ----- 1.557 RESID 330 (C): 6.745 0.074 1.975 1.884 2.483 0.215 RESID 331 (D): -3.205 0.171 -0.051 0.887 1.306 -0.364 RESID 332 (D): -2.114 -0.035 0.335 2.053 -1.731 0.308 RESID 333 (S): -6.709 0.209 1.752 -0.026 0.234 -0.525 RESID 334 (Y): 0.579 0.546 -0.950 0.798 4.319 0.738 RESID 335 (H): 2.661 0.052 -0.676 3.194 -0.453 1.353 RESID 336 (T): -1.006 -0.565 3.827 0.231 -2.997 0.497 RESID 337 (F): -3.306 -0.584 1.108 0.951 -1.300 -0.806 RESID 338 (C): 4.568 -0.456 2.894 4.230 3.999 -0.051 RESID 339 (L): -0.710 -0.570 -0.554 -0.535 0.224 -1.354 RESID 340 (I): 2.802 -0.552 0.758 -0.293 0.372 0.244 RESID 342 (P): ----- ----- ----- -1.286 -0.049 ----- RESID 343 (L): 3.956 -0.173 1.136 -1.350 0.184 -0.561 RESID 344 (H): ----- -0.368 ----- 3.371 -1.615 ----- RESID 345 (D): -5.549 0.118 -0.916 -1.563 3.024 -1.013 RESID 346 (V): -0.805 -0.867 0.306 2.425 -0.272 0.834 RESID 347 (P): ----- -0.455 ----- -0.226 -0.648 ----- RESID 348 (K): 1.887 -0.032 0.382 0.288 -0.182 0.162 RESID 349 (G): 1.401 ----- 3.545 0.533 ----- 0.221 RESID 350 (D): 2.197 0.231 -2.972 0.167 0.130 0.101 RESID 351 (W): 4.648 -0.337 -0.031 2.817 0.034 0.538 RESID 352 (R): 1.404 0.011 -2.136 -1.770 -0.369 -2.041 RESID 353 (C): 4.584 -0.968 -1.413 0.216 3.492 0.537 RESID 354 (P): ----- ----- ----- 0.060 0.585 ----- RESID 355 (K): 4.039 -0.089 1.142 0.642 1.136 -0.392 RESID 356 (C): 6.363 -0.649 2.166 2.632 2.388 0.954 RESID 357 (L): -0.550 -0.205 0.146 -1.155 0.011 0.460 RESID 358 (A): 1.131 0.022 -0.066 -0.697 0.223 -0.179 RESID 359 (Q): -0.106 0.035 1.909 -0.682 0.048 -0.457 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 48 Average Difference: -0.900 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 45 Average Difference: 0.170 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.804 ppm Count: 48 Average Difference: -0.207 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 52 Average Difference: -0.209 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 48 Average Difference: -0.514 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 48 Average Difference: -0.068 +/- 0.714 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.340 -2.161 RESID 307 (V): HA 3.991 3.991 3.843 0.148 RESID 307 (V): C 177.476 177.476 175.513 1.963 RESID 307 (V): CA 62.065 62.065 63.265 -1.200 RESID 307 (V): CB 32.788 32.788 32.029 0.759 RESID 307 (V): H 7.872 7.872 7.946 -0.074 RESID 308 (D): N 123.079 123.079 117.972 5.107 RESID 308 (D): HA 4.404 4.404 4.700 -0.296 RESID 308 (D): C 175.590 175.590 176.352 -0.762 RESID 308 (D): CA 54.414 54.414 54.466 -0.052 RESID 308 (D): CB 41.163 41.163 41.664 -0.502 RESID 308 (D): H 8.107 8.107 7.824 0.283 RESID 309 (L): N 121.827 121.827 124.315 -2.488 RESID 309 (L): HA 4.122 4.122 4.098 0.024 RESID 309 (L): C 175.120 175.120 176.331 -1.211 RESID 309 (L): CA 54.941 54.941 56.723 -1.782 RESID 309 (L): CB 42.747 42.747 42.456 0.291 RESID 309 (L): H 7.782 7.782 8.416 -0.634 RESID 310 (Y): N 121.643 121.643 118.382 3.261 RESID 310 (Y): HA 4.488 4.488 4.579 -0.091 RESID 310 (Y): C 176.521 176.521 174.753 1.768 RESID 310 (Y): CA 57.274 57.274 57.355 -0.081 RESID 310 (Y): CB 38.499 38.499 39.403 -0.904 RESID 310 (Y): H 7.972 7.972 7.744 0.228 RESID 311 (V): N 116.085 116.085 117.935 -1.850 RESID 311 (V): HA 3.942 3.942 4.503 -0.561 RESID 311 (V): C 174.625 174.625 173.929 0.696 RESID 311 (V): CA 59.412 59.412 59.192 0.220 RESID 311 (V): CB 35.267 35.267 35.528 -0.261 RESID 311 (V): H 7.770 7.770 8.076 -0.306 RESID 312 (C): N 125.869 125.869 121.615 4.254 RESID 312 (C): HA 3.687 3.687 4.452 -0.765 RESID 312 (C): C 173.885 173.885 176.467 -2.582 RESID 312 (C): CA 58.177 58.177 57.764 0.413 RESID 312 (C): CB 31.625 31.625 25.322 6.303 RESID 312 (C): H 7.352 7.352 8.613 -1.261 RESID 313 (L): N 131.350 131.350 128.374 2.976 RESID 313 (L): HA 3.837 3.837 3.884 -0.047 RESID 313 (L): C 177.490 177.490 178.231 -0.741 RESID 313 (L): CA 57.097 57.097 57.508 -0.411 RESID 313 (L): CB 42.940 42.940 41.703 1.237 RESID 313 (L): H 8.618 8.618 8.347 0.271 RESID 314 (L): N 118.835 118.835 117.012 1.823 RESID 314 (L): HA 4.379 4.379 4.059 0.320 RESID 314 (L): C 178.028 178.028 177.776 0.252 RESID 314 (L): CA 56.444 56.444 56.760 -0.316 RESID 314 (L): CB 42.651 42.651 41.964 0.687 RESID 314 (L): H 8.416 8.416 8.169 0.247 RESID 315 (C): N 117.699 117.699 112.282 5.417 RESID 315 (C): HA 4.987 4.987 4.603 0.384 RESID 315 (C): C 178.187 178.187 174.993 3.194 RESID 315 (C): CA 58.518 58.518 58.057 0.461 RESID 315 (C): CB 31.441 31.441 29.868 1.573 RESID 315 (C): H 8.083 8.083 7.331 0.752 RESID 316 (G): N 113.759 113.759 112.162 1.597 RESID 316 (G): C 177.322 177.322 175.027 2.295 RESID 316 (G): CA 46.379 46.379 45.581 0.798 RESID 316 (G): H 7.964 7.964 7.991 -0.027 RESID 317 (S): N 116.224 116.224 115.869 0.355 RESID 317 (S): HA 4.799 4.799 4.343 0.456 RESID 317 (S): C 173.213 173.213 176.033 -2.820 RESID 317 (S): CA 56.714 56.714 60.680 -3.966 RESID 317 (S): CB 65.016 65.016 63.677 1.339 RESID 317 (S): H 8.396 8.396 8.427 -0.031 RESID 318 (G): N 115.779 115.779 107.262 8.517 RESID 318 (G): C 175.280 175.280 175.128 0.152 RESID 318 (G): CA 44.964 44.964 45.553 -0.589 RESID 318 (G): H 8.995 8.995 8.711 0.284 RESID 319 (N): N 117.359 117.359 117.973 -0.614 RESID 319 (N): HA 4.755 4.755 4.711 0.044 RESID 319 (N): C 174.299 174.299 175.629 -1.330 RESID 319 (N): CA 52.580 52.580 53.824 -1.244 RESID 319 (N): CB 38.665 38.665 38.992 -0.327 RESID 319 (N): H 8.100 8.100 8.182 -0.082 RESID 320 (D): N 117.365 117.365 121.320 -3.955 RESID 320 (D): HA 4.273 4.273 4.581 -0.308 RESID 320 (D): C 173.489 173.489 177.396 -3.907 RESID 320 (D): CA 55.882 55.882 55.252 0.630 RESID 320 (D): CB 40.111 40.111 39.647 0.464 RESID 320 (D): H 9.018 9.018 8.337 0.681 RESID 321 (E): N 117.886 117.886 119.862 -1.976 RESID 321 (E): HA 3.803 3.803 4.106 -0.303 RESID 321 (E): C 177.041 177.041 178.612 -1.571 RESID 321 (E): CA 59.903 59.903 59.128 0.775 RESID 321 (E): CB 28.634 28.634 29.371 -0.737 RESID 321 (E): H 9.270 9.270 8.322 0.948 RESID 322 (D): N 118.832 118.832 119.190 -0.358 RESID 322 (D): HA 4.357 4.357 4.475 -0.118 RESID 322 (D): C 178.105 178.105 177.209 0.896 RESID 322 (D): CA 55.433 55.433 56.057 -0.624 RESID 322 (D): CB 39.282 39.282 40.483 -1.201 RESID 322 (D): H 8.963 8.963 7.904 1.059 RESID 323 (R): N 119.537 119.537 116.848 2.689 RESID 323 (R): HA 4.305 4.305 4.467 -0.162 RESID 323 (R): C 176.878 176.878 175.429 1.449 RESID 323 (R): CA 54.828 54.828 55.030 -0.202 RESID 323 (R): CB 30.492 30.492 30.642 -0.150 RESID 323 (R): H 8.036 8.036 8.047 -0.011 RESID 324 (L): N 122.512 122.512 122.766 -0.254 RESID 324 (L): HA 4.128 4.128 4.478 -0.350 RESID 324 (L): C 173.644 173.644 175.780 -2.136 RESID 324 (L): CA 54.516 54.516 55.173 -0.657 RESID 324 (L): CB 43.186 43.186 42.626 0.560 RESID 324 (L): H 7.184 7.184 7.534 -0.350 RESID 325 (L): N 127.850 127.850 129.077 -1.227 RESID 325 (L): HA 4.085 4.085 4.647 -0.562 RESID 325 (L): C 174.639 174.639 174.523 0.116 RESID 325 (L): CA 53.501 53.501 53.473 0.028 RESID 325 (L): CB 42.882 42.882 44.791 -1.909 RESID 325 (L): H 8.663 8.663 9.003 -0.340 RESID 326 (L): N 123.988 123.988 127.064 -3.076 RESID 326 (L): C 175.138 175.138 175.558 -0.420 RESID 326 (L): CA 53.510 53.510 53.869 -0.359 RESID 326 (L): CB 43.439 43.439 43.909 -0.470 RESID 326 (L): H 8.139 8.139 8.160 -0.021 RESID 327 (C): N 129.096 129.096 128.197 0.899 RESID 327 (C): HA 4.669 4.669 5.157 -0.488 RESID 327 (C): C 176.283 176.283 176.368 -0.085 RESID 327 (C): CA 60.241 60.241 57.293 2.948 RESID 327 (C): CB 30.977 30.977 27.212 3.765 RESID 327 (C): H 8.955 8.955 8.386 0.569 RESID 328 (D): N 130.207 130.207 129.411 0.796 RESID 328 (D): HA 4.548 4.548 4.472 0.076 RESID 328 (D): C 176.845 176.845 177.622 -0.777 RESID 328 (D): CA 56.716 56.716 56.917 -0.201 RESID 328 (D): CB 41.709 41.709 40.587 1.122 RESID 328 (D): H 9.120 9.120 9.618 -0.498 RESID 329 (G): N 113.572 113.572 106.906 6.666 RESID 329 (G): C 176.990 176.990 174.559 2.431 RESID 329 (G): CA 46.091 46.091 46.112 -0.021 RESID 329 (G): H 9.925 9.925 7.995 1.930 RESID 330 (C): N 120.909 120.909 115.843 5.066 RESID 330 (C): HA 4.750 4.750 4.578 0.172 RESID 330 (C): C 174.598 174.598 172.604 1.994 RESID 330 (C): CA 58.591 58.591 57.437 1.155 RESID 330 (C): CB 32.793 32.793 29.726 3.067 RESID 330 (C): H 7.754 7.754 7.396 0.358 RESID 331 (D): N 119.370 119.370 120.026 -0.656 RESID 331 (D): HA 4.630 4.630 4.778 -0.148 RESID 331 (D): C 175.019 175.019 175.200 -0.181 RESID 331 (D): CA 56.240 56.240 54.111 2.129 RESID 331 (D): CB 41.098 41.098 40.961 0.137 RESID 331 (D): H 8.124 8.124 8.468 -0.344 RESID 332 (D): N 123.056 123.056 120.734 2.322 RESID 332 (D): HA 4.784 4.784 4.772 0.012 RESID 332 (D): C 174.899 174.899 174.951 -0.052 RESID 332 (D): CA 55.577 55.577 53.811 1.766 RESID 332 (D): CB 42.723 42.723 42.039 0.684 RESID 332 (D): H 8.655 8.655 8.238 0.417 RESID 333 (S): N 114.384 114.384 120.558 -6.174 RESID 333 (S): HA 5.805 5.805 4.956 0.849 RESID 333 (S): C 175.056 175.056 173.075 1.981 RESID 333 (S): CA 56.956 56.956 57.161 -0.205 RESID 333 (S): CB 65.816 65.816 65.168 0.648 RESID 333 (S): H 8.048 8.048 8.595 -0.547 RESID 334 (Y): N 119.063 119.063 118.548 0.515 RESID 334 (Y): HA 5.348 5.348 4.781 0.567 RESID 334 (Y): C 172.769 172.769 174.300 -1.531 RESID 334 (Y): CA 56.301 56.301 55.119 1.182 RESID 334 (Y): CB 44.519 44.519 40.127 4.392 RESID 334 (Y): H 8.524 8.524 7.853 0.671 RESID 335 (H): N 122.478 122.478 120.769 1.709 RESID 335 (H): HA 5.073 5.073 4.889 0.184 RESID 335 (H): C 176.248 176.248 177.408 -1.160 RESID 335 (H): CA 57.819 57.819 55.219 2.600 RESID 335 (H): CB 30.751 30.751 30.681 0.070 RESID 335 (H): H 9.094 9.094 8.517 0.577 RESID 336 (T): N 113.249 113.249 115.398 -2.149 RESID 336 (T): HA 3.540 3.540 4.112 -0.572 RESID 336 (T): C 178.618 178.618 174.505 4.113 RESID 336 (T): CA 64.925 64.925 65.187 -0.262 RESID 336 (T): CB 66.144 66.144 68.620 -2.476 RESID 336 (T): H 8.774 8.774 8.553 0.221 RESID 337 (F): N 111.508 111.508 112.299 -0.791 RESID 337 (F): HA 4.614 4.614 5.286 -0.672 RESID 337 (F): C 176.411 176.411 175.339 1.072 RESID 337 (F): CA 56.120 56.120 55.718 0.402 RESID 337 (F): CB 37.613 37.613 38.353 -0.741 RESID 337 (F): H 6.404 6.404 7.334 -0.930 RESID 338 (C): N 123.999 123.999 119.820 4.179 RESID 338 (C): HA 4.333 4.333 4.346 -0.013 RESID 338 (C): C 176.704 176.704 174.984 1.720 RESID 338 (C): CA 61.911 61.911 60.654 1.257 RESID 338 (C): CB 31.093 31.093 27.183 3.909 RESID 338 (C): H 7.242 7.242 7.549 -0.307 RESID 339 (L): N 119.805 119.805 118.051 1.754 RESID 339 (L): HA 3.905 3.905 4.437 -0.532 RESID 339 (L): C 174.380 174.380 175.629 -1.249 RESID 339 (L): CA 55.500 55.500 55.684 -0.185 RESID 339 (L): CB 44.091 44.091 44.360 -0.269 RESID 339 (L): H 6.373 6.373 7.448 -1.075 RESID 340 (I): N 118.573 118.573 114.763 3.810 RESID 340 (I): HA 4.187 4.187 4.605 -0.418 RESID 340 (I): C 175.079 175.079 174.004 1.075 RESID 340 (I): CA 57.800 57.800 57.888 -0.088 RESID 340 (I): CB 40.240 40.240 38.919 1.321 RESID 340 (I): H 7.902 7.902 7.206 0.696 RESID 342 (P): CA 62.879 62.879 63.913 -1.034 RESID 342 (P): CB 32.179 32.179 32.025 0.154 RESID 343 (L): N 120.513 120.513 118.101 2.412 RESID 343 (L): HA 4.409 4.409 4.530 -0.121 RESID 343 (L): C 177.584 177.584 178.464 -0.880 RESID 343 (L): CA 53.509 53.509 57.160 -3.651 RESID 343 (L): CB 43.383 43.383 42.230 1.153 RESID 343 (L): H 7.545 7.545 8.259 -0.714 RESID 344 (H): HA 4.348 4.348 4.282 0.066 RESID 344 (H): CA 57.627 57.627 58.367 -0.740 RESID 344 (H): CB 30.363 30.363 30.112 0.251 RESID 345 (D): N 117.422 117.422 115.872 1.550 RESID 345 (D): HA 4.740 4.740 4.795 -0.055 RESID 345 (D): C 174.506 174.506 175.000 -0.494 RESID 345 (D): CA 52.254 52.254 52.813 -0.559 RESID 345 (D): CB 43.198 43.198 42.511 0.687 RESID 345 (D): H 7.611 7.611 7.918 -0.307 RESID 346 (V): N 123.018 123.018 123.256 -0.238 RESID 346 (V): HA 3.820 3.820 4.164 -0.344 RESID 346 (V): C 174.750 174.750 174.967 -0.217 RESID 346 (V): CA 60.735 60.735 60.761 -0.027 RESID 346 (V): CB 32.284 32.284 31.244 1.040 RESID 346 (V): H 8.531 8.531 8.340 0.191 RESID 347 (P): HA 4.345 4.345 4.503 -0.158 RESID 347 (P): CA 62.910 62.910 62.878 0.032 RESID 347 (P): CB 32.179 32.179 32.341 -0.162 RESID 348 (K): N 122.040 122.040 121.796 0.244 RESID 348 (K): HA 4.265 4.265 4.256 0.009 RESID 348 (K): C 176.355 176.355 177.679 -1.324 RESID 348 (K): CA 55.928 55.928 56.583 -0.655 RESID 348 (K): CB 32.714 32.714 32.874 -0.160 RESID 348 (K): H 8.483 8.483 8.340 0.143 RESID 349 (G): N 110.439 110.439 110.661 -0.222 RESID 349 (G): C 177.224 177.224 172.926 4.298 RESID 349 (G): CA 44.732 44.732 44.396 0.336 RESID 349 (G): H 8.103 8.103 8.208 -0.105 RESID 350 (D): N 121.630 121.630 121.377 0.253 RESID 350 (D): HA 4.542 4.542 4.746 -0.204 RESID 350 (D): C 172.943 172.943 175.273 -2.330 RESID 350 (D): CA 54.611 54.611 53.306 1.305 RESID 350 (D): CB 41.333 41.333 41.676 -0.343 RESID 350 (D): H 8.253 8.253 8.341 -0.088 RESID 351 (W): N 126.420 126.420 124.726 1.694 RESID 351 (W): HA 4.336 4.336 4.612 -0.276 RESID 351 (W): C 175.474 175.474 174.857 0.617 RESID 351 (W): CA 60.012 60.012 57.804 2.208 RESID 351 (W): CB 30.379 30.379 30.998 -0.620 RESID 351 (W): H 9.050 9.050 8.614 0.436 RESID 352 (R): N 125.212 125.212 125.212 0.000 RESID 352 (R): HA 4.915 4.915 4.691 0.224 RESID 352 (R): C 173.419 173.419 175.025 -1.606 RESID 352 (R): CA 52.612 52.612 54.570 -1.958 RESID 352 (R): CB 33.712 33.712 33.202 0.511 RESID 352 (R): H 6.581 6.581 7.708 -1.127 RESID 353 (C): N 126.478 126.478 123.252 3.226 RESID 353 (C): HA 3.573 3.573 4.566 -0.993 RESID 353 (C): C 173.614 173.614 175.833 -2.219 RESID 353 (C): CA 56.747 56.747 56.755 -0.008 RESID 353 (C): CB 29.965 29.965 26.218 3.747 RESID 353 (C): H 8.982 8.982 8.815 0.167 RESID 354 (P): CA 65.437 65.437 65.813 -0.376 RESID 354 (P): CB 32.226 32.226 31.719 0.507 RESID 355 (K): N 119.965 119.965 117.756 2.209 RESID 355 (K): HA 4.006 4.006 4.073 -0.067 RESID 355 (K): C 179.592 179.592 178.693 0.899 RESID 355 (K): CA 59.630 59.630 59.112 0.518 RESID 355 (K): CB 32.384 32.384 31.553 0.831 RESID 355 (K): H 7.800 7.800 8.742 -0.942 RESID 356 (C): N 125.452 125.452 116.964 8.488 RESID 356 (C): HA 3.771 3.771 4.371 -0.600 RESID 356 (C): C 179.399 179.399 177.089 2.310 RESID 356 (C): CA 65.376 65.376 60.088 5.288 RESID 356 (C): CB 28.206 28.206 25.702 2.504 RESID 356 (C): H 8.513 8.513 7.687 0.826 RESID 357 (L): N 120.480 120.480 123.434 -2.954 RESID 357 (L): HA 3.869 3.869 3.969 -0.100 RESID 357 (L): C 179.011 179.011 178.670 0.341 RESID 357 (L): CA 56.974 56.974 57.502 -0.528 RESID 357 (L): CB 41.807 41.807 41.742 0.065 RESID 357 (L): H 8.181 8.181 7.725 0.456 RESID 358 (A): N 121.422 121.422 121.085 0.337 RESID 358 (A): HA 4.098 4.098 4.024 0.074 RESID 358 (A): C 178.803 178.803 178.939 -0.136 RESID 358 (A): CA 53.684 53.684 54.449 -0.765 RESID 358 (A): CB 18.262 18.262 18.093 0.169 RESID 358 (A): H 7.422 7.422 8.011 -0.589 RESID 359 (Q): N 117.550 117.550 117.853 -0.303 RESID 359 (Q): HA 4.110 4.110 4.052 0.058 RESID 359 (Q): C 178.826 178.826 176.794 2.032 RESID 359 (Q): CA 56.722 56.722 57.376 -0.654 RESID 359 (Q): CB 29.099 29.099 28.919 0.180 RESID 359 (Q): H 7.545 7.545 8.090 -0.545 N HA C CA CB H RESID 308 (D): 5.107 -0.296 -0.762 -0.052 -0.502 0.283 RESID 309 (L): -2.488 0.024 -1.211 -1.782 0.291 -0.634 RESID 310 (Y): 3.261 -0.091 1.768 -0.081 -0.904 0.228 RESID 311 (V): -1.850 -0.561 0.696 0.220 -0.261 -0.306 RESID 312 (C): 4.254 -0.765 -2.582 0.413 6.303 -1.261 RESID 313 (L): 2.976 -0.047 -0.741 -0.411 1.237 0.271 RESID 314 (L): 1.823 0.320 0.252 -0.316 0.687 0.247 RESID 315 (C): 5.417 0.384 3.194 0.461 1.573 0.752 RESID 316 (G): 1.597 ----- 2.295 0.798 ----- -0.027 RESID 317 (S): 0.355 0.456 -2.820 -3.966 1.339 -0.031 RESID 318 (G): 8.517 ----- 0.152 -0.589 ----- 0.284 RESID 319 (N): -0.614 0.044 -1.330 -1.244 -0.327 -0.082 RESID 320 (D): -3.955 -0.308 -3.907 0.630 0.464 0.681 RESID 321 (E): -1.976 -0.303 -1.571 0.775 -0.737 0.948 RESID 322 (D): -0.358 -0.118 0.896 -0.624 -1.201 1.059 RESID 323 (R): 2.689 -0.162 1.449 -0.202 -0.150 -0.011 RESID 324 (L): -0.254 -0.350 -2.136 -0.657 0.560 -0.350 RESID 325 (L): -1.227 -0.562 0.116 0.028 -1.909 -0.340 RESID 326 (L): -3.076 ----- -0.420 -0.359 -0.470 -0.021 RESID 327 (C): 0.899 -0.488 -0.085 2.948 3.765 0.569 RESID 328 (D): 0.796 0.076 -0.777 -0.201 1.122 -0.498 RESID 329 (G): 6.666 ----- 2.431 -0.021 ----- 1.930 RESID 330 (C): 5.066 0.172 1.994 1.155 3.067 0.358 RESID 331 (D): -0.656 -0.148 -0.181 2.129 0.137 -0.344 RESID 332 (D): 2.322 0.012 -0.052 1.766 0.684 0.417 RESID 333 (S): -6.174 0.849 1.981 -0.205 0.648 -0.547 RESID 334 (Y): 0.515 0.567 -1.531 1.182 4.392 0.671 RESID 335 (H): 1.709 0.184 -1.160 2.600 0.070 0.577 RESID 336 (T): -2.149 -0.572 4.113 -0.262 -2.476 0.221 RESID 337 (F): -0.791 -0.672 1.072 0.402 -0.741 -0.930 RESID 338 (C): 4.179 -0.013 1.720 1.257 3.909 -0.307 RESID 339 (L): 1.754 -0.532 -1.249 -0.185 -0.269 -1.075 RESID 340 (I): 3.810 -0.418 1.075 -0.088 1.321 0.696 RESID 342 (P): ----- ----- ----- -1.034 0.154 ----- RESID 343 (L): 2.412 -0.121 -0.880 -3.651 1.153 -0.714 RESID 344 (H): ----- 0.066 ----- -0.740 0.251 ----- RESID 345 (D): 1.550 -0.055 -0.494 -0.559 0.687 -0.307 RESID 346 (V): -0.238 -0.344 -0.217 -0.027 1.040 0.191 RESID 347 (P): ----- -0.158 ----- 0.032 -0.162 ----- RESID 348 (K): 0.244 0.009 -1.324 -0.655 -0.160 0.143 RESID 349 (G): -0.222 ----- 4.298 0.336 ----- -0.105 RESID 350 (D): 0.253 -0.204 -2.330 1.305 -0.343 -0.088 RESID 351 (W): 1.694 -0.276 0.617 2.208 -0.620 0.436 RESID 352 (R): 0.000 0.224 -1.606 -1.958 0.511 -1.127 RESID 353 (C): 3.226 -0.993 -2.219 -0.008 3.747 0.167 RESID 354 (P): ----- ----- ----- -0.376 0.507 ----- RESID 355 (K): 2.209 -0.067 0.899 0.518 0.831 -0.942 RESID 356 (C): 8.488 -0.600 2.310 5.288 2.504 0.826 RESID 357 (L): -2.954 -0.100 0.341 -0.528 0.065 0.456 RESID 358 (A): 0.337 0.074 -0.136 -0.765 0.169 -0.589 RESID 359 (Q): -0.303 0.058 2.032 -0.654 0.180 -0.545 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 48 Average Difference: -1.097 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 45 Average Difference: 0.126 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.793 ppm Count: 48 Average Difference: -0.124 +/- 1.808 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 52 Average Difference: -0.059 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 1.757 ppm Count: 48 Average Difference: -0.685 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 48 Average Difference: -0.024 +/- 0.631 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.439 -1.260 RESID 307 (V): HA 3.991 3.991 3.839 0.152 RESID 307 (V): C 177.476 177.476 175.383 2.093 RESID 307 (V): CA 62.065 62.065 63.334 -1.269 RESID 307 (V): CB 32.788 32.788 31.997 0.791 RESID 307 (V): H 7.872 7.872 8.121 -0.249 RESID 308 (D): N 123.079 123.079 119.043 4.036 RESID 308 (D): HA 4.404 4.404 4.676 -0.272 RESID 308 (D): C 175.590 175.590 176.236 -0.646 RESID 308 (D): CA 54.414 54.414 53.829 0.585 RESID 308 (D): CB 41.163 41.163 41.268 -0.105 RESID 308 (D): H 8.107 8.107 7.941 0.166 RESID 309 (L): N 121.827 121.827 124.691 -2.864 RESID 309 (L): HA 4.122 4.122 4.102 0.020 RESID 309 (L): C 175.120 175.120 176.197 -1.077 RESID 309 (L): CA 54.941 54.941 56.443 -1.502 RESID 309 (L): CB 42.747 42.747 42.872 -0.125 RESID 309 (L): H 7.782 7.782 8.575 -0.793 RESID 310 (Y): N 121.643 121.643 118.140 3.503 RESID 310 (Y): HA 4.488 4.488 4.617 -0.129 RESID 310 (Y): C 176.521 176.521 174.650 1.871 RESID 310 (Y): CA 57.274 57.274 57.689 -0.415 RESID 310 (Y): CB 38.499 38.499 40.687 -2.188 RESID 310 (Y): H 7.972 7.972 7.671 0.301 RESID 311 (V): N 116.085 116.085 117.453 -1.368 RESID 311 (V): HA 3.942 3.942 4.488 -0.546 RESID 311 (V): C 174.625 174.625 174.143 0.482 RESID 311 (V): CA 59.412 59.412 59.833 -0.421 RESID 311 (V): CB 35.267 35.267 35.709 -0.442 RESID 311 (V): H 7.770 7.770 8.056 -0.286 RESID 312 (C): N 125.869 125.869 121.139 4.730 RESID 312 (C): HA 3.687 3.687 4.328 -0.641 RESID 312 (C): C 173.885 173.885 176.207 -2.322 RESID 312 (C): CA 58.177 58.177 58.625 -0.448 RESID 312 (C): CB 31.625 31.625 25.297 6.328 RESID 312 (C): H 7.352 7.352 8.619 -1.267 RESID 313 (L): N 131.350 131.350 129.893 1.457 RESID 313 (L): HA 3.837 3.837 4.024 -0.187 RESID 313 (L): C 177.490 177.490 177.320 0.170 RESID 313 (L): CA 57.097 57.097 57.578 -0.481 RESID 313 (L): CB 42.940 42.940 42.312 0.628 RESID 313 (L): H 8.618 8.618 8.354 0.264 RESID 314 (L): N 118.835 118.835 116.949 1.886 RESID 314 (L): HA 4.379 4.379 4.053 0.326 RESID 314 (L): C 178.028 178.028 177.667 0.361 RESID 314 (L): CA 56.444 56.444 56.915 -0.471 RESID 314 (L): CB 42.651 42.651 42.060 0.591 RESID 314 (L): H 8.416 8.416 8.254 0.162 RESID 315 (C): N 117.699 117.699 112.354 5.345 RESID 315 (C): HA 4.987 4.987 4.664 0.323 RESID 315 (C): C 178.187 178.187 175.161 3.026 RESID 315 (C): CA 58.518 58.518 58.196 0.322 RESID 315 (C): CB 31.441 31.441 30.262 1.179 RESID 315 (C): H 8.083 8.083 7.492 0.591 RESID 316 (G): N 113.759 113.759 111.119 2.640 RESID 316 (G): C 177.322 177.322 174.674 2.648 RESID 316 (G): CA 46.379 46.379 45.874 0.505 RESID 316 (G): H 7.964 7.964 8.159 -0.195 RESID 317 (S): N 116.224 116.224 115.835 0.389 RESID 317 (S): HA 4.799 4.799 4.349 0.450 RESID 317 (S): C 173.213 173.213 176.165 -2.952 RESID 317 (S): CA 56.714 56.714 60.304 -3.590 RESID 317 (S): CB 65.016 65.016 63.788 1.228 RESID 317 (S): H 8.396 8.396 8.454 -0.058 RESID 318 (G): N 115.779 115.779 108.426 7.353 RESID 318 (G): C 175.280 175.280 174.920 0.360 RESID 318 (G): CA 44.964 44.964 45.444 -0.480 RESID 318 (G): H 8.995 8.995 8.661 0.334 RESID 319 (N): N 117.359 117.359 117.853 -0.494 RESID 319 (N): HA 4.755 4.755 4.706 0.049 RESID 319 (N): C 174.299 174.299 175.829 -1.530 RESID 319 (N): CA 52.580 52.580 53.936 -1.356 RESID 319 (N): CB 38.665 38.665 38.896 -0.231 RESID 319 (N): H 8.100 8.100 8.029 0.071 RESID 320 (D): N 117.365 117.365 121.329 -3.964 RESID 320 (D): HA 4.273 4.273 4.531 -0.258 RESID 320 (D): C 173.489 173.489 177.370 -3.881 RESID 320 (D): CA 55.882 55.882 55.590 0.291 RESID 320 (D): CB 40.111 40.111 39.608 0.503 RESID 320 (D): H 9.018 9.018 8.204 0.814 RESID 321 (E): N 117.886 117.886 120.530 -2.644 RESID 321 (E): HA 3.803 3.803 4.100 -0.297 RESID 321 (E): C 177.041 177.041 178.262 -1.221 RESID 321 (E): CA 59.903 59.903 59.253 0.650 RESID 321 (E): CB 28.634 28.634 29.509 -0.875 RESID 321 (E): H 9.270 9.270 8.658 0.612 RESID 322 (D): N 118.832 118.832 119.402 -0.570 RESID 322 (D): HA 4.357 4.357 4.503 -0.146 RESID 322 (D): C 178.105 178.105 177.388 0.717 RESID 322 (D): CA 55.433 55.433 56.303 -0.870 RESID 322 (D): CB 39.282 39.282 40.642 -1.360 RESID 322 (D): H 8.963 8.963 7.818 1.145 RESID 323 (R): N 119.537 119.537 117.071 2.466 RESID 323 (R): HA 4.305 4.305 4.509 -0.204 RESID 323 (R): C 176.878 176.878 175.582 1.296 RESID 323 (R): CA 54.828 54.828 54.705 0.123 RESID 323 (R): CB 30.492 30.492 30.824 -0.332 RESID 323 (R): H 8.036 8.036 7.989 0.047 RESID 324 (L): N 122.512 122.512 122.802 -0.290 RESID 324 (L): HA 4.128 4.128 4.287 -0.159 RESID 324 (L): C 173.644 173.644 175.610 -1.966 RESID 324 (L): CA 54.516 54.516 55.235 -0.719 RESID 324 (L): CB 43.186 43.186 42.651 0.535 RESID 324 (L): H 7.184 7.184 7.434 -0.250 RESID 325 (L): N 127.850 127.850 128.558 -0.708 RESID 325 (L): HA 4.085 4.085 4.564 -0.479 RESID 325 (L): C 174.639 174.639 174.488 0.151 RESID 325 (L): CA 53.501 53.501 53.622 -0.121 RESID 325 (L): CB 42.882 42.882 45.081 -2.199 RESID 325 (L): H 8.663 8.663 8.708 -0.045 RESID 326 (L): N 123.988 123.988 126.901 -2.913 RESID 326 (L): C 175.138 175.138 175.488 -0.350 RESID 326 (L): CA 53.510 53.510 53.751 -0.241 RESID 326 (L): CB 43.439 43.439 43.777 -0.338 RESID 326 (L): H 8.139 8.139 8.046 0.093 RESID 327 (C): N 129.096 129.096 128.140 0.956 RESID 327 (C): HA 4.669 4.669 4.653 0.016 RESID 327 (C): C 176.283 176.283 175.552 0.731 RESID 327 (C): CA 60.241 60.241 58.443 1.798 RESID 327 (C): CB 30.977 30.977 26.932 4.045 RESID 327 (C): H 8.955 8.955 8.405 0.550 RESID 328 (D): N 130.207 130.207 128.696 1.511 RESID 328 (D): HA 4.548 4.548 4.471 0.077 RESID 328 (D): C 176.845 176.845 177.695 -0.850 RESID 328 (D): CA 56.716 56.716 56.446 0.270 RESID 328 (D): CB 41.709 41.709 40.879 0.830 RESID 328 (D): H 9.120 9.120 8.801 0.319 RESID 329 (G): N 113.572 113.572 106.981 6.591 RESID 329 (G): C 176.990 176.990 174.385 2.605 RESID 329 (G): CA 46.091 46.091 45.945 0.146 RESID 329 (G): H 9.925 9.925 8.299 1.627 RESID 330 (C): N 120.909 120.909 116.124 4.785 RESID 330 (C): HA 4.750 4.750 4.666 0.084 RESID 330 (C): C 174.598 174.598 172.680 1.918 RESID 330 (C): CA 58.591 58.591 56.850 1.741 RESID 330 (C): CB 32.793 32.793 29.527 3.266 RESID 330 (C): H 7.754 7.754 7.592 0.162 RESID 331 (D): N 119.370 119.370 122.918 -3.548 RESID 331 (D): HA 4.630 4.630 4.398 0.232 RESID 331 (D): C 175.019 175.019 175.373 -0.354 RESID 331 (D): CA 56.240 56.240 55.438 0.802 RESID 331 (D): CB 41.098 41.098 40.113 0.985 RESID 331 (D): H 8.124 8.124 8.469 -0.345 RESID 332 (D): N 123.056 123.056 124.893 -1.837 RESID 332 (D): HA 4.784 4.784 4.803 -0.019 RESID 332 (D): C 174.899 174.899 174.022 0.877 RESID 332 (D): CA 55.577 55.577 54.046 1.531 RESID 332 (D): CB 42.723 42.723 44.075 -1.353 RESID 332 (D): H 8.655 8.655 7.863 0.792 RESID 333 (S): N 114.384 114.384 120.431 -6.047 RESID 333 (S): HA 5.805 5.805 5.233 0.572 RESID 333 (S): C 175.056 175.056 173.600 1.456 RESID 333 (S): CA 56.956 56.956 56.933 0.023 RESID 333 (S): CB 65.816 65.816 65.144 0.672 RESID 333 (S): H 8.048 8.048 8.446 -0.398 RESID 334 (Y): N 119.063 119.063 118.327 0.736 RESID 334 (Y): HA 5.348 5.348 4.717 0.631 RESID 334 (Y): C 172.769 172.769 173.952 -1.183 RESID 334 (Y): CA 56.301 56.301 55.494 0.807 RESID 334 (Y): CB 44.519 44.519 39.864 4.655 RESID 334 (Y): H 8.524 8.524 8.049 0.475 RESID 335 (H): N 122.478 122.478 119.834 2.644 RESID 335 (H): HA 5.073 5.073 4.597 0.476 RESID 335 (H): C 176.248 176.248 177.339 -1.091 RESID 335 (H): CA 57.819 57.819 55.509 2.310 RESID 335 (H): CB 30.751 30.751 30.273 0.478 RESID 335 (H): H 9.094 9.094 8.415 0.679 RESID 336 (T): N 113.249 113.249 114.939 -1.690 RESID 336 (T): HA 3.540 3.540 4.121 -0.581 RESID 336 (T): C 178.618 178.618 174.748 3.870 RESID 336 (T): CA 64.925 64.925 65.312 -0.387 RESID 336 (T): CB 66.144 66.144 68.788 -2.644 RESID 336 (T): H 8.774 8.774 8.600 0.174 RESID 337 (F): N 111.508 111.508 112.033 -0.525 RESID 337 (F): HA 4.614 4.614 5.148 -0.534 RESID 337 (F): C 176.411 176.411 175.310 1.101 RESID 337 (F): CA 56.120 56.120 55.484 0.635 RESID 337 (F): CB 37.613 37.613 38.663 -1.050 RESID 337 (F): H 6.404 6.404 7.014 -0.610 RESID 338 (C): N 123.999 123.999 120.402 3.597 RESID 338 (C): HA 4.333 4.333 4.514 -0.181 RESID 338 (C): C 176.704 176.704 174.758 1.946 RESID 338 (C): CA 61.911 61.911 60.339 1.572 RESID 338 (C): CB 31.093 31.093 27.175 3.918 RESID 338 (C): H 7.242 7.242 7.716 -0.474 RESID 339 (L): N 119.805 119.805 117.724 2.081 RESID 339 (L): HA 3.905 3.905 4.326 -0.421 RESID 339 (L): C 174.380 174.380 175.108 -0.728 RESID 339 (L): CA 55.500 55.500 55.755 -0.255 RESID 339 (L): CB 44.091 44.091 43.846 0.245 RESID 339 (L): H 6.373 6.373 7.524 -1.151 RESID 340 (I): N 118.573 118.573 114.357 4.216 RESID 340 (I): HA 4.187 4.187 4.410 -0.223 RESID 340 (I): C 175.079 175.079 173.879 1.200 RESID 340 (I): CA 57.800 57.800 57.675 0.125 RESID 340 (I): CB 40.240 40.240 38.892 1.348 RESID 340 (I): H 7.902 7.902 7.117 0.785 RESID 342 (P): CA 62.879 62.879 64.049 -1.170 RESID 342 (P): CB 32.179 32.179 31.950 0.229 RESID 343 (L): N 120.513 120.513 119.298 1.215 RESID 343 (L): HA 4.409 4.409 4.660 -0.251 RESID 343 (L): C 177.584 177.584 178.184 -0.600 RESID 343 (L): CA 53.509 53.509 54.517 -1.008 RESID 343 (L): CB 43.383 43.383 42.952 0.431 RESID 343 (L): H 7.545 7.545 7.821 -0.276 RESID 344 (H): HA 4.348 4.348 4.312 0.036 RESID 344 (H): CA 57.627 57.627 57.643 -0.016 RESID 344 (H): CB 30.363 30.363 30.183 0.180 RESID 345 (D): N 117.422 117.422 119.039 -1.617 RESID 345 (D): HA 4.740 4.740 4.676 0.064 RESID 345 (D): C 174.506 174.506 175.413 -0.907 RESID 345 (D): CA 52.254 52.254 53.995 -1.741 RESID 345 (D): CB 43.198 43.198 41.026 2.172 RESID 345 (D): H 7.611 7.611 8.038 -0.427 RESID 346 (V): N 123.018 123.018 127.201 -4.183 RESID 346 (V): HA 3.820 3.820 4.418 -0.598 RESID 346 (V): C 174.750 174.750 174.312 0.438 RESID 346 (V): CA 60.735 60.735 57.772 2.963 RESID 346 (V): CB 32.284 32.284 31.682 0.602 RESID 346 (V): H 8.531 8.531 8.250 0.281 RESID 347 (P): HA 4.345 4.345 4.565 -0.220 RESID 347 (P): CA 62.910 62.910 62.819 0.091 RESID 347 (P): CB 32.179 32.179 32.892 -0.712 RESID 348 (K): N 122.040 122.040 121.980 0.060 RESID 348 (K): HA 4.265 4.265 4.105 0.160 RESID 348 (K): C 176.355 176.355 177.236 -0.881 RESID 348 (K): CA 55.928 55.928 57.546 -1.618 RESID 348 (K): CB 32.714 32.714 32.507 0.207 RESID 348 (K): H 8.483 8.483 8.360 0.123 RESID 349 (G): N 110.439 110.439 108.988 1.451 RESID 349 (G): C 177.224 177.224 174.206 3.018 RESID 349 (G): CA 44.732 44.732 44.631 0.101 RESID 349 (G): H 8.103 8.103 7.830 0.273 RESID 350 (D): N 121.630 121.630 121.593 0.037 RESID 350 (D): HA 4.542 4.542 4.622 -0.080 RESID 350 (D): C 172.943 172.943 175.328 -2.385 RESID 350 (D): CA 54.611 54.611 54.220 0.391 RESID 350 (D): CB 41.333 41.333 41.773 -0.440 RESID 350 (D): H 8.253 8.253 8.275 -0.022 RESID 351 (W): N 126.420 126.420 123.039 3.381 RESID 351 (W): HA 4.336 4.336 4.864 -0.528 RESID 351 (W): C 175.474 175.474 174.914 0.560 RESID 351 (W): CA 60.012 60.012 56.972 3.040 RESID 351 (W): CB 30.379 30.379 31.440 -1.061 RESID 351 (W): H 9.050 9.050 8.574 0.476 RESID 352 (R): N 125.212 125.212 125.184 0.028 RESID 352 (R): HA 4.915 4.915 4.858 0.057 RESID 352 (R): C 173.419 173.419 175.444 -2.025 RESID 352 (R): CA 52.612 52.612 54.701 -2.089 RESID 352 (R): CB 33.712 33.712 32.744 0.968 RESID 352 (R): H 6.581 6.581 7.890 -1.309 RESID 353 (C): N 126.478 126.478 123.694 2.784 RESID 353 (C): HA 3.573 3.573 4.624 -1.051 RESID 353 (C): C 173.614 173.614 175.468 -1.854 RESID 353 (C): CA 56.747 56.747 57.129 -0.382 RESID 353 (C): CB 29.965 29.965 26.324 3.641 RESID 353 (C): H 8.982 8.982 8.797 0.185 RESID 354 (P): CA 65.437 65.437 65.819 -0.382 RESID 354 (P): CB 32.226 32.226 31.687 0.539 RESID 355 (K): N 119.965 119.965 117.319 2.646 RESID 355 (K): HA 4.006 4.006 4.096 -0.090 RESID 355 (K): C 179.592 179.592 178.335 1.257 RESID 355 (K): CA 59.630 59.630 59.092 0.538 RESID 355 (K): CB 32.384 32.384 31.085 1.299 RESID 355 (K): H 7.800 7.800 8.398 -0.598 RESID 356 (C): N 125.452 125.452 117.069 8.383 RESID 356 (C): HA 3.771 3.771 4.387 -0.616 RESID 356 (C): C 179.399 179.399 177.166 2.233 RESID 356 (C): CA 65.376 65.376 60.143 5.233 RESID 356 (C): CB 28.206 28.206 25.656 2.550 RESID 356 (C): H 8.513 8.513 7.774 0.739 RESID 357 (L): N 120.480 120.480 123.440 -2.960 RESID 357 (L): HA 3.869 3.869 4.028 -0.159 RESID 357 (L): C 179.011 179.011 179.042 -0.031 RESID 357 (L): CA 56.974 56.974 57.723 -0.749 RESID 357 (L): CB 41.807 41.807 41.746 0.061 RESID 357 (L): H 8.181 8.181 7.807 0.374 RESID 358 (A): N 121.422 121.422 121.237 0.185 RESID 358 (A): HA 4.098 4.098 4.046 0.052 RESID 358 (A): C 178.803 178.803 178.936 -0.133 RESID 358 (A): CA 53.684 53.684 54.458 -0.774 RESID 358 (A): CB 18.262 18.262 18.097 0.165 RESID 358 (A): H 7.422 7.422 8.105 -0.683 RESID 359 (Q): N 117.550 117.550 117.942 -0.392 RESID 359 (Q): HA 4.110 4.110 4.069 0.041 RESID 359 (Q): C 178.826 178.826 177.022 1.804 RESID 359 (Q): CA 56.722 56.722 57.050 -0.328 RESID 359 (Q): CB 29.099 29.099 28.831 0.268 RESID 359 (Q): H 7.545 7.545 7.961 -0.416 N HA C CA CB H RESID 308 (D): 4.036 -0.272 -0.646 0.585 -0.105 0.166 RESID 309 (L): -2.864 0.020 -1.077 -1.502 -0.125 -0.793 RESID 310 (Y): 3.503 -0.129 1.871 -0.415 -2.188 0.301 RESID 311 (V): -1.368 -0.546 0.482 -0.421 -0.442 -0.286 RESID 312 (C): 4.730 -0.641 -2.322 -0.448 6.328 -1.267 RESID 313 (L): 1.457 -0.187 0.170 -0.481 0.628 0.264 RESID 314 (L): 1.886 0.326 0.361 -0.471 0.591 0.162 RESID 315 (C): 5.345 0.323 3.026 0.322 1.179 0.591 RESID 316 (G): 2.640 ----- 2.648 0.505 ----- -0.195 RESID 317 (S): 0.389 0.450 -2.952 -3.590 1.228 -0.058 RESID 318 (G): 7.353 ----- 0.360 -0.480 ----- 0.334 RESID 319 (N): -0.494 0.049 -1.530 -1.356 -0.231 0.071 RESID 320 (D): -3.964 -0.258 -3.881 0.291 0.503 0.814 RESID 321 (E): -2.644 -0.297 -1.221 0.650 -0.875 0.612 RESID 322 (D): -0.570 -0.146 0.717 -0.870 -1.360 1.145 RESID 323 (R): 2.466 -0.204 1.296 0.123 -0.332 0.047 RESID 324 (L): -0.290 -0.159 -1.966 -0.719 0.535 -0.250 RESID 325 (L): -0.708 -0.479 0.151 -0.121 -2.199 -0.045 RESID 326 (L): -2.913 ----- -0.350 -0.241 -0.338 0.093 RESID 327 (C): 0.956 0.016 0.731 1.798 4.045 0.550 RESID 328 (D): 1.511 0.077 -0.850 0.270 0.830 0.319 RESID 329 (G): 6.591 ----- 2.605 0.146 ----- 1.627 RESID 330 (C): 4.785 0.084 1.918 1.741 3.266 0.162 RESID 331 (D): -3.548 0.232 -0.354 0.802 0.985 -0.345 RESID 332 (D): -1.837 -0.019 0.877 1.531 -1.353 0.792 RESID 333 (S): -6.047 0.572 1.456 0.023 0.672 -0.398 RESID 334 (Y): 0.736 0.631 -1.183 0.807 4.655 0.475 RESID 335 (H): 2.644 0.476 -1.091 2.310 0.478 0.679 RESID 336 (T): -1.690 -0.581 3.870 -0.387 -2.644 0.174 RESID 337 (F): -0.525 -0.534 1.101 0.635 -1.050 -0.610 RESID 338 (C): 3.597 -0.181 1.946 1.572 3.918 -0.474 RESID 339 (L): 2.081 -0.421 -0.728 -0.255 0.245 -1.151 RESID 340 (I): 4.216 -0.223 1.200 0.125 1.348 0.785 RESID 342 (P): ----- ----- ----- -1.170 0.229 ----- RESID 343 (L): 1.215 -0.251 -0.600 -1.008 0.431 -0.276 RESID 344 (H): ----- 0.036 ----- -0.016 0.180 ----- RESID 345 (D): -1.617 0.064 -0.907 -1.741 2.172 -0.427 RESID 346 (V): -4.183 -0.598 0.438 2.963 0.602 0.281 RESID 347 (P): ----- -0.220 ----- 0.091 -0.712 ----- RESID 348 (K): 0.060 0.160 -0.881 -1.618 0.207 0.123 RESID 349 (G): 1.451 ----- 3.018 0.101 ----- 0.273 RESID 350 (D): 0.037 -0.080 -2.385 0.391 -0.440 -0.022 RESID 351 (W): 3.381 -0.528 0.560 3.040 -1.061 0.476 RESID 352 (R): 0.028 0.057 -2.025 -2.089 0.968 -1.309 RESID 353 (C): 2.784 -1.051 -1.854 -0.382 3.641 0.185 RESID 354 (P): ----- ----- ----- -0.382 0.539 ----- RESID 355 (K): 2.646 -0.090 1.257 0.538 1.299 -0.598 RESID 356 (C): 8.383 -0.616 2.233 5.233 2.550 0.739 RESID 357 (L): -2.960 -0.159 -0.031 -0.749 0.061 0.374 RESID 358 (A): 0.185 0.052 -0.133 -0.774 0.165 -0.683 RESID 359 (Q): -0.392 0.041 1.804 -0.328 0.268 -0.416 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 48 Average Difference: -0.859 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 45 Average Difference: 0.112 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.703 ppm Count: 48 Average Difference: -0.192 +/- 1.710 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 52 Average Difference: -0.064 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.858 ppm Count: 48 Average Difference: -0.627 +/- 1.768 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 48 Average Difference: -0.058 +/- 0.596 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.861 -1.682 RESID 307 (V): HA 3.991 3.991 3.893 0.098 RESID 307 (V): C 177.476 177.476 175.461 2.015 RESID 307 (V): CA 62.065 62.065 63.844 -1.779 RESID 307 (V): CB 32.788 32.788 31.563 1.225 RESID 307 (V): H 7.872 7.872 8.164 -0.292 RESID 308 (D): N 123.079 123.079 118.616 4.463 RESID 308 (D): HA 4.404 4.404 4.608 -0.204 RESID 308 (D): C 175.590 175.590 177.027 -1.437 RESID 308 (D): CA 54.414 54.414 54.275 0.139 RESID 308 (D): CB 41.163 41.163 41.300 -0.137 RESID 308 (D): H 8.107 8.107 7.997 0.110 RESID 309 (L): N 121.827 121.827 122.120 -0.293 RESID 309 (L): HA 4.122 4.122 4.119 0.003 RESID 309 (L): C 175.120 175.120 177.239 -2.119 RESID 309 (L): CA 54.941 54.941 56.640 -1.699 RESID 309 (L): CB 42.747 42.747 42.398 0.349 RESID 309 (L): H 7.782 7.782 8.387 -0.605 RESID 310 (Y): N 121.643 121.643 118.272 3.371 RESID 310 (Y): HA 4.488 4.488 4.608 -0.120 RESID 310 (Y): C 176.521 176.521 174.555 1.966 RESID 310 (Y): CA 57.274 57.274 57.575 -0.301 RESID 310 (Y): CB 38.499 38.499 40.154 -1.655 RESID 310 (Y): H 7.972 7.972 7.689 0.283 RESID 311 (V): N 116.085 116.085 116.496 -0.411 RESID 311 (V): HA 3.942 3.942 4.765 -0.823 RESID 311 (V): C 174.625 174.625 174.128 0.497 RESID 311 (V): CA 59.412 59.412 58.767 0.645 RESID 311 (V): CB 35.267 35.267 35.445 -0.178 RESID 311 (V): H 7.770 7.770 8.033 -0.263 RESID 312 (C): N 125.869 125.869 120.309 5.560 RESID 312 (C): HA 3.687 3.687 4.290 -0.603 RESID 312 (C): C 173.885 173.885 175.671 -1.786 RESID 312 (C): CA 58.177 58.177 59.269 -1.092 RESID 312 (C): CB 31.625 31.625 26.267 5.358 RESID 312 (C): H 7.352 7.352 8.584 -1.232 RESID 313 (L): N 131.350 131.350 128.572 2.778 RESID 313 (L): HA 3.837 3.837 4.045 -0.208 RESID 313 (L): C 177.490 177.490 177.213 0.277 RESID 313 (L): CA 57.097 57.097 57.480 -0.383 RESID 313 (L): CB 42.940 42.940 42.220 0.720 RESID 313 (L): H 8.618 8.618 8.390 0.228 RESID 314 (L): N 118.835 118.835 117.754 1.081 RESID 314 (L): HA 4.379 4.379 4.032 0.347 RESID 314 (L): C 178.028 178.028 177.670 0.358 RESID 314 (L): CA 56.444 56.444 56.862 -0.418 RESID 314 (L): CB 42.651 42.651 41.903 0.748 RESID 314 (L): H 8.416 8.416 7.937 0.479 RESID 315 (C): N 117.699 117.699 113.364 4.335 RESID 315 (C): HA 4.987 4.987 4.834 0.153 RESID 315 (C): C 178.187 178.187 175.469 2.718 RESID 315 (C): CA 58.518 58.518 58.829 -0.311 RESID 315 (C): CB 31.441 31.441 30.494 0.947 RESID 315 (C): H 8.083 8.083 7.525 0.558 RESID 316 (G): N 113.759 113.759 109.607 4.152 RESID 316 (G): C 177.322 177.322 173.100 4.222 RESID 316 (G): CA 46.379 46.379 45.139 1.240 RESID 316 (G): H 7.964 7.964 8.367 -0.403 RESID 317 (S): N 116.224 116.224 114.636 1.588 RESID 317 (S): HA 4.799 4.799 4.787 0.012 RESID 317 (S): C 173.213 173.213 174.709 -1.496 RESID 317 (S): CA 56.714 56.714 57.624 -0.910 RESID 317 (S): CB 65.016 65.016 65.570 -0.554 RESID 317 (S): H 8.396 8.396 7.890 0.506 RESID 318 (G): N 115.779 115.779 111.489 4.290 RESID 318 (G): C 175.280 175.280 175.905 -0.625 RESID 318 (G): CA 44.964 44.964 46.719 -1.755 RESID 318 (G): H 8.995 8.995 8.939 0.056 RESID 319 (N): N 117.359 117.359 119.493 -2.134 RESID 319 (N): HA 4.755 4.755 4.470 0.285 RESID 319 (N): C 174.299 174.299 176.448 -2.149 RESID 319 (N): CA 52.580 52.580 55.830 -3.249 RESID 319 (N): CB 38.665 38.665 38.248 0.417 RESID 319 (N): H 8.100 8.100 8.593 -0.493 RESID 320 (D): N 117.365 117.365 118.123 -0.758 RESID 320 (D): HA 4.273 4.273 4.413 -0.140 RESID 320 (D): C 173.489 173.489 178.163 -4.674 RESID 320 (D): CA 55.882 55.882 55.881 0.001 RESID 320 (D): CB 40.111 40.111 39.374 0.737 RESID 320 (D): H 9.018 9.018 8.715 0.303 RESID 321 (E): N 117.886 117.886 121.089 -3.203 RESID 321 (E): HA 3.803 3.803 3.992 -0.189 RESID 321 (E): C 177.041 177.041 178.806 -1.765 RESID 321 (E): CA 59.903 59.903 59.266 0.637 RESID 321 (E): CB 28.634 28.634 29.500 -0.866 RESID 321 (E): H 9.270 9.270 8.529 0.741 RESID 322 (D): N 118.832 118.832 119.534 -0.702 RESID 322 (D): HA 4.357 4.357 4.435 -0.078 RESID 322 (D): C 178.105 178.105 177.366 0.739 RESID 322 (D): CA 55.433 55.433 56.678 -1.245 RESID 322 (D): CB 39.282 39.282 40.602 -1.320 RESID 322 (D): H 8.963 8.963 7.777 1.186 RESID 323 (R): N 119.537 119.537 115.958 3.579 RESID 323 (R): HA 4.305 4.305 4.624 -0.319 RESID 323 (R): C 176.878 176.878 175.151 1.727 RESID 323 (R): CA 54.828 54.828 54.201 0.627 RESID 323 (R): CB 30.492 30.492 30.828 -0.336 RESID 323 (R): H 8.036 8.036 8.034 0.002 RESID 324 (L): N 122.512 122.512 122.817 -0.305 RESID 324 (L): HA 4.128 4.128 4.343 -0.215 RESID 324 (L): C 173.644 173.644 175.393 -1.749 RESID 324 (L): CA 54.516 54.516 54.737 -0.221 RESID 324 (L): CB 43.186 43.186 42.609 0.577 RESID 324 (L): H 7.184 7.184 7.454 -0.270 RESID 325 (L): N 127.850 127.850 128.856 -1.006 RESID 325 (L): HA 4.085 4.085 4.214 -0.129 RESID 325 (L): C 174.639 174.639 174.467 0.172 RESID 325 (L): CA 53.501 53.501 52.721 0.780 RESID 325 (L): CB 42.882 42.882 44.029 -1.147 RESID 325 (L): H 8.663 8.663 8.815 -0.152 RESID 326 (L): N 123.988 123.988 122.529 1.459 RESID 326 (L): C 175.138 175.138 175.987 -0.849 RESID 326 (L): CA 53.510 53.510 53.267 0.242 RESID 326 (L): CB 43.439 43.439 42.412 1.027 RESID 326 (L): H 8.139 8.139 7.682 0.457 RESID 327 (C): N 129.096 129.096 124.144 4.952 RESID 327 (C): HA 4.669 4.669 5.140 -0.471 RESID 327 (C): C 176.283 176.283 176.345 -0.062 RESID 327 (C): CA 60.241 60.241 58.058 2.183 RESID 327 (C): CB 30.977 30.977 27.698 3.279 RESID 327 (C): H 8.955 8.955 8.778 0.177 RESID 328 (D): N 130.207 130.207 129.588 0.619 RESID 328 (D): HA 4.548 4.548 4.502 0.046 RESID 328 (D): C 176.845 176.845 177.773 -0.928 RESID 328 (D): CA 56.716 56.716 56.959 -0.243 RESID 328 (D): CB 41.709 41.709 40.647 1.062 RESID 328 (D): H 9.120 9.120 8.553 0.567 RESID 329 (G): N 113.572 113.572 106.772 6.800 RESID 329 (G): C 176.990 176.990 174.683 2.307 RESID 329 (G): CA 46.091 46.091 46.317 -0.226 RESID 329 (G): H 9.925 9.925 8.201 1.724 RESID 330 (C): N 120.909 120.909 115.526 5.383 RESID 330 (C): HA 4.750 4.750 4.638 0.112 RESID 330 (C): C 174.598 174.598 172.712 1.886 RESID 330 (C): CA 58.591 58.591 57.336 1.255 RESID 330 (C): CB 32.793 32.793 28.022 4.771 RESID 330 (C): H 7.754 7.754 7.491 0.263 RESID 331 (D): N 119.370 119.370 120.494 -1.124 RESID 331 (D): HA 4.630 4.630 4.829 -0.199 RESID 331 (D): C 175.019 175.019 175.149 -0.130 RESID 331 (D): CA 56.240 56.240 54.397 1.843 RESID 331 (D): CB 41.098 41.098 40.389 0.709 RESID 331 (D): H 8.124 8.124 8.389 -0.265 RESID 332 (D): N 123.056 123.056 121.562 1.494 RESID 332 (D): HA 4.784 4.784 4.733 0.051 RESID 332 (D): C 174.899 174.899 174.961 -0.062 RESID 332 (D): CA 55.577 55.577 54.176 1.401 RESID 332 (D): CB 42.723 42.723 41.657 1.067 RESID 332 (D): H 8.655 8.655 7.751 0.904 RESID 333 (S): N 114.384 114.384 120.496 -6.112 RESID 333 (S): HA 5.805 5.805 5.394 0.411 RESID 333 (S): C 175.056 175.056 173.083 1.973 RESID 333 (S): CA 56.956 56.956 57.066 -0.109 RESID 333 (S): CB 65.816 65.816 65.967 -0.151 RESID 333 (S): H 8.048 8.048 8.594 -0.546 RESID 334 (Y): N 119.063 119.063 118.615 0.448 RESID 334 (Y): HA 5.348 5.348 4.869 0.479 RESID 334 (Y): C 172.769 172.769 173.828 -1.059 RESID 334 (Y): CA 56.301 56.301 55.330 0.971 RESID 334 (Y): CB 44.519 44.519 39.729 4.790 RESID 334 (Y): H 8.524 8.524 8.256 0.268 RESID 335 (H): N 122.478 122.478 119.763 2.715 RESID 335 (H): HA 5.073 5.073 5.085 -0.012 RESID 335 (H): C 176.248 176.248 177.173 -0.925 RESID 335 (H): CA 57.819 57.819 54.691 3.128 RESID 335 (H): CB 30.751 30.751 31.047 -0.297 RESID 335 (H): H 9.094 9.094 7.887 1.207 RESID 336 (T): N 113.249 113.249 113.958 -0.709 RESID 336 (T): HA 3.540 3.540 4.119 -0.579 RESID 336 (T): C 178.618 178.618 175.038 3.580 RESID 336 (T): CA 64.925 64.925 65.311 -0.386 RESID 336 (T): CB 66.144 66.144 69.259 -3.115 RESID 336 (T): H 8.774 8.774 8.212 0.562 RESID 337 (F): N 111.508 111.508 114.134 -2.626 RESID 337 (F): HA 4.614 4.614 5.286 -0.672 RESID 337 (F): C 176.411 176.411 175.472 0.939 RESID 337 (F): CA 56.120 56.120 54.979 1.141 RESID 337 (F): CB 37.613 37.613 39.131 -1.518 RESID 337 (F): H 6.404 6.404 7.068 -0.664 RESID 338 (C): N 123.999 123.999 119.773 4.226 RESID 338 (C): HA 4.333 4.333 4.811 -0.478 RESID 338 (C): C 176.704 176.704 174.111 2.593 RESID 338 (C): CA 61.911 61.911 57.837 4.074 RESID 338 (C): CB 31.093 31.093 26.869 4.223 RESID 338 (C): H 7.242 7.242 7.250 -0.008 RESID 339 (L): N 119.805 119.805 120.429 -0.624 RESID 339 (L): HA 3.905 3.905 4.503 -0.598 RESID 339 (L): C 174.380 174.380 175.023 -0.643 RESID 339 (L): CA 55.500 55.500 55.974 -0.474 RESID 339 (L): CB 44.091 44.091 43.948 0.143 RESID 339 (L): H 6.373 6.373 7.673 -1.300 RESID 340 (I): N 118.573 118.573 115.782 2.791 RESID 340 (I): HA 4.187 4.187 4.769 -0.582 RESID 340 (I): C 175.079 175.079 174.338 0.741 RESID 340 (I): CA 57.800 57.800 58.112 -0.312 RESID 340 (I): CB 40.240 40.240 40.046 0.194 RESID 340 (I): H 7.902 7.902 7.660 0.242 RESID 342 (P): CA 62.879 62.879 64.158 -1.279 RESID 342 (P): CB 32.179 32.179 32.263 -0.084 RESID 343 (L): N 120.513 120.513 116.913 3.600 RESID 343 (L): HA 4.409 4.409 4.573 -0.164 RESID 343 (L): C 177.584 177.584 176.709 0.875 RESID 343 (L): CA 53.509 53.509 55.331 -1.822 RESID 343 (L): CB 43.383 43.383 43.404 -0.021 RESID 343 (L): H 7.545 7.545 8.129 -0.584 RESID 344 (H): HA 4.348 4.348 4.743 -0.395 RESID 344 (H): CA 57.627 57.627 54.148 3.479 RESID 344 (H): CB 30.363 30.363 32.010 -1.647 RESID 345 (D): N 117.422 117.422 122.407 -4.985 RESID 345 (D): HA 4.740 4.740 4.646 0.094 RESID 345 (D): C 174.506 174.506 175.520 -1.014 RESID 345 (D): CA 52.254 52.254 54.183 -1.929 RESID 345 (D): CB 43.198 43.198 40.178 3.020 RESID 345 (D): H 7.611 7.611 8.468 -0.857 RESID 346 (V): N 123.018 123.018 124.610 -1.592 RESID 346 (V): HA 3.820 3.820 4.676 -0.856 RESID 346 (V): C 174.750 174.750 174.230 0.520 RESID 346 (V): CA 60.735 60.735 58.538 2.197 RESID 346 (V): CB 32.284 32.284 32.492 -0.208 RESID 346 (V): H 8.531 8.531 7.954 0.577 RESID 347 (P): HA 4.345 4.345 4.833 -0.488 RESID 347 (P): CA 62.910 62.910 63.443 -0.533 RESID 347 (P): CB 32.179 32.179 32.478 -0.299 RESID 348 (K): N 122.040 122.040 121.596 0.444 RESID 348 (K): HA 4.265 4.265 4.391 -0.126 RESID 348 (K): C 176.355 176.355 176.521 -0.166 RESID 348 (K): CA 55.928 55.928 55.208 0.720 RESID 348 (K): CB 32.714 32.714 34.535 -1.821 RESID 348 (K): H 8.483 8.483 8.118 0.365 RESID 349 (G): N 110.439 110.439 108.417 2.022 RESID 349 (G): C 177.224 177.224 173.328 3.896 RESID 349 (G): CA 44.732 44.732 44.547 0.185 RESID 349 (G): H 8.103 8.103 8.147 -0.044 RESID 350 (D): N 121.630 121.630 121.327 0.303 RESID 350 (D): HA 4.542 4.542 3.952 0.590 RESID 350 (D): C 172.943 172.943 175.691 -2.748 RESID 350 (D): CA 54.611 54.611 53.311 1.300 RESID 350 (D): CB 41.333 41.333 40.945 0.388 RESID 350 (D): H 8.253 8.253 8.135 0.118 RESID 351 (W): N 126.420 126.420 123.975 2.445 RESID 351 (W): HA 4.336 4.336 4.716 -0.380 RESID 351 (W): C 175.474 175.474 175.716 -0.242 RESID 351 (W): CA 60.012 60.012 56.153 3.859 RESID 351 (W): CB 30.379 30.379 29.514 0.865 RESID 351 (W): H 9.050 9.050 6.599 2.450 RESID 352 (R): N 125.212 125.212 123.966 1.246 RESID 352 (R): HA 4.915 4.915 4.839 0.076 RESID 352 (R): C 173.419 173.419 176.424 -3.005 RESID 352 (R): CA 52.612 52.612 54.421 -1.809 RESID 352 (R): CB 33.712 33.712 34.252 -0.539 RESID 352 (R): H 6.581 6.581 8.392 -1.811 RESID 353 (C): N 126.478 126.478 122.605 3.873 RESID 353 (C): HA 3.573 3.573 4.650 -1.077 RESID 353 (C): C 173.614 173.614 174.838 -1.224 RESID 353 (C): CA 56.747 56.747 56.593 0.154 RESID 353 (C): CB 29.965 29.965 26.244 3.721 RESID 353 (C): H 8.982 8.982 8.490 0.492 RESID 354 (P): CA 65.437 65.437 65.385 0.052 RESID 354 (P): CB 32.226 32.226 31.679 0.547 RESID 355 (K): N 119.965 119.965 115.972 3.993 RESID 355 (K): HA 4.006 4.006 4.108 -0.102 RESID 355 (K): C 179.592 179.592 178.447 1.145 RESID 355 (K): CA 59.630 59.630 59.038 0.592 RESID 355 (K): CB 32.384 32.384 31.274 1.110 RESID 355 (K): H 7.800 7.800 8.263 -0.463 RESID 356 (C): N 125.452 125.452 119.307 6.145 RESID 356 (C): HA 3.771 3.771 4.400 -0.629 RESID 356 (C): C 179.399 179.399 177.052 2.347 RESID 356 (C): CA 65.376 65.376 62.860 2.516 RESID 356 (C): CB 28.206 28.206 25.702 2.504 RESID 356 (C): H 8.513 8.513 7.665 0.848 RESID 357 (L): N 120.480 120.480 121.562 -1.082 RESID 357 (L): HA 3.869 3.869 4.011 -0.142 RESID 357 (L): C 179.011 179.011 178.509 0.502 RESID 357 (L): CA 56.974 56.974 58.126 -1.152 RESID 357 (L): CB 41.807 41.807 41.735 0.072 RESID 357 (L): H 8.181 8.181 7.751 0.430 RESID 358 (A): N 121.422 121.422 120.620 0.802 RESID 358 (A): HA 4.098 4.098 4.072 0.026 RESID 358 (A): C 178.803 178.803 178.778 0.025 RESID 358 (A): CA 53.684 53.684 54.294 -0.610 RESID 358 (A): CB 18.262 18.262 18.092 0.170 RESID 358 (A): H 7.422 7.422 7.520 -0.098 RESID 359 (Q): N 117.550 117.550 117.807 -0.257 RESID 359 (Q): HA 4.110 4.110 4.090 0.020 RESID 359 (Q): C 178.826 178.826 176.757 2.069 RESID 359 (Q): CA 56.722 56.722 57.301 -0.579 RESID 359 (Q): CB 29.099 29.099 28.805 0.294 RESID 359 (Q): H 7.545 7.545 7.995 -0.450 N HA C CA CB H RESID 308 (D): 4.463 -0.204 -1.437 0.139 -0.137 0.110 RESID 309 (L): -0.293 0.003 -2.119 -1.699 0.349 -0.605 RESID 310 (Y): 3.371 -0.120 1.966 -0.301 -1.655 0.283 RESID 311 (V): -0.411 -0.823 0.497 0.645 -0.178 -0.263 RESID 312 (C): 5.560 -0.603 -1.786 -1.092 5.358 -1.232 RESID 313 (L): 2.778 -0.208 0.277 -0.383 0.720 0.228 RESID 314 (L): 1.081 0.347 0.358 -0.418 0.748 0.479 RESID 315 (C): 4.335 0.153 2.718 -0.311 0.947 0.558 RESID 316 (G): 4.152 ----- 4.222 1.240 ----- -0.403 RESID 317 (S): 1.588 0.012 -1.496 -0.910 -0.554 0.506 RESID 318 (G): 4.290 ----- -0.625 -1.755 ----- 0.056 RESID 319 (N): -2.134 0.285 -2.149 -3.249 0.417 -0.493 RESID 320 (D): -0.758 -0.140 -4.674 0.001 0.737 0.303 RESID 321 (E): -3.203 -0.189 -1.765 0.637 -0.866 0.741 RESID 322 (D): -0.702 -0.078 0.739 -1.245 -1.320 1.186 RESID 323 (R): 3.579 -0.319 1.727 0.627 -0.336 0.002 RESID 324 (L): -0.305 -0.215 -1.749 -0.221 0.577 -0.270 RESID 325 (L): -1.006 -0.129 0.172 0.780 -1.147 -0.152 RESID 326 (L): 1.459 ----- -0.849 0.242 1.027 0.457 RESID 327 (C): 4.952 -0.471 -0.062 2.183 3.279 0.177 RESID 328 (D): 0.619 0.046 -0.928 -0.243 1.062 0.567 RESID 329 (G): 6.800 ----- 2.307 -0.226 ----- 1.724 RESID 330 (C): 5.383 0.112 1.886 1.255 4.771 0.263 RESID 331 (D): -1.124 -0.199 -0.130 1.843 0.709 -0.265 RESID 332 (D): 1.494 0.051 -0.062 1.401 1.067 0.904 RESID 333 (S): -6.112 0.411 1.973 -0.109 -0.151 -0.546 RESID 334 (Y): 0.448 0.479 -1.059 0.971 4.790 0.268 RESID 335 (H): 2.715 -0.012 -0.925 3.128 -0.297 1.207 RESID 336 (T): -0.709 -0.579 3.580 -0.386 -3.115 0.562 RESID 337 (F): -2.626 -0.672 0.939 1.141 -1.518 -0.664 RESID 338 (C): 4.226 -0.478 2.593 4.074 4.223 -0.008 RESID 339 (L): -0.624 -0.598 -0.643 -0.474 0.143 -1.300 RESID 340 (I): 2.791 -0.582 0.741 -0.312 0.194 0.242 RESID 342 (P): ----- ----- ----- -1.279 -0.084 ----- RESID 343 (L): 3.600 -0.164 0.875 -1.822 -0.021 -0.584 RESID 344 (H): ----- -0.395 ----- 3.479 -1.647 ----- RESID 345 (D): -4.985 0.094 -1.014 -1.929 3.020 -0.857 RESID 346 (V): -1.592 -0.856 0.520 2.197 -0.208 0.577 RESID 347 (P): ----- -0.488 ----- -0.533 -0.299 ----- RESID 348 (K): 0.444 -0.126 -0.166 0.720 -1.821 0.365 RESID 349 (G): 2.022 ----- 3.896 0.185 ----- -0.044 RESID 350 (D): 0.303 0.590 -2.748 1.300 0.388 0.118 RESID 351 (W): 2.445 -0.380 -0.242 3.859 0.865 2.450 RESID 352 (R): 1.246 0.076 -3.005 -1.809 -0.539 -1.811 RESID 353 (C): 3.873 -1.077 -1.224 0.154 3.721 0.492 RESID 354 (P): ----- ----- ----- 0.052 0.547 ----- RESID 355 (K): 3.993 -0.102 1.145 0.592 1.110 -0.463 RESID 356 (C): 6.145 -0.629 2.347 2.516 2.504 0.848 RESID 357 (L): -1.082 -0.142 0.502 -1.152 0.072 0.430 RESID 358 (A): 0.802 0.026 0.025 -0.610 0.170 -0.098 RESID 359 (Q): -0.257 0.020 2.069 -0.579 0.294 -0.450 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 48 Average Difference: -1.278 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 45 Average Difference: 0.182 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.863 ppm Count: 48 Average Difference: -0.192 +/- 1.873 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 52 Average Difference: -0.203 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 1.876 ppm Count: 48 Average Difference: -0.607 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 48 Average Difference: -0.110 +/- 0.746 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.092 -0.913 RESID 307 (V): HA 3.991 3.991 3.896 0.095 RESID 307 (V): C 177.476 177.476 175.536 1.940 RESID 307 (V): CA 62.065 62.065 64.022 -1.957 RESID 307 (V): CB 32.788 32.788 31.954 0.834 RESID 307 (V): H 7.872 7.872 8.383 -0.511 RESID 308 (D): N 123.079 123.079 119.709 3.370 RESID 308 (D): HA 4.404 4.404 4.769 -0.365 RESID 308 (D): C 175.590 175.590 176.443 -0.853 RESID 308 (D): CA 54.414 54.414 54.014 0.400 RESID 308 (D): CB 41.163 41.163 41.507 -0.344 RESID 308 (D): H 8.107 8.107 7.953 0.154 RESID 309 (L): N 121.827 121.827 121.809 0.018 RESID 309 (L): HA 4.122 4.122 4.128 -0.006 RESID 309 (L): C 175.120 175.120 177.017 -1.897 RESID 309 (L): CA 54.941 54.941 56.621 -1.680 RESID 309 (L): CB 42.747 42.747 42.606 0.141 RESID 309 (L): H 7.782 7.782 8.491 -0.709 RESID 310 (Y): N 121.643 121.643 117.325 4.318 RESID 310 (Y): HA 4.488 4.488 4.615 -0.127 RESID 310 (Y): C 176.521 176.521 174.271 2.250 RESID 310 (Y): CA 57.274 57.274 57.635 -0.361 RESID 310 (Y): CB 38.499 38.499 39.745 -1.246 RESID 310 (Y): H 7.972 7.972 8.028 -0.056 RESID 311 (V): N 116.085 116.085 115.323 0.762 RESID 311 (V): HA 3.942 3.942 4.522 -0.580 RESID 311 (V): C 174.625 174.625 173.854 0.771 RESID 311 (V): CA 59.412 59.412 59.229 0.183 RESID 311 (V): CB 35.267 35.267 35.692 -0.425 RESID 311 (V): H 7.770 7.770 8.068 -0.298 RESID 312 (C): N 125.869 125.869 120.688 5.181 RESID 312 (C): HA 3.687 3.687 4.403 -0.716 RESID 312 (C): C 173.885 173.885 176.001 -2.116 RESID 312 (C): CA 58.177 58.177 58.733 -0.556 RESID 312 (C): CB 31.625 31.625 25.317 6.308 RESID 312 (C): H 7.352 7.352 8.617 -1.265 RESID 313 (L): N 131.350 131.350 127.849 3.501 RESID 313 (L): HA 3.837 3.837 4.120 -0.283 RESID 313 (L): C 177.490 177.490 177.919 -0.429 RESID 313 (L): CA 57.097 57.097 57.574 -0.477 RESID 313 (L): CB 42.940 42.940 42.061 0.879 RESID 313 (L): H 8.618 8.618 8.491 0.127 RESID 314 (L): N 118.835 118.835 117.623 1.212 RESID 314 (L): HA 4.379 4.379 4.066 0.313 RESID 314 (L): C 178.028 178.028 177.478 0.550 RESID 314 (L): CA 56.444 56.444 56.871 -0.427 RESID 314 (L): CB 42.651 42.651 41.965 0.686 RESID 314 (L): H 8.416 8.416 7.999 0.417 RESID 315 (C): N 117.699 117.699 114.832 2.867 RESID 315 (C): HA 4.987 4.987 4.639 0.348 RESID 315 (C): C 178.187 178.187 174.728 3.459 RESID 315 (C): CA 58.518 58.518 58.916 -0.398 RESID 315 (C): CB 31.441 31.441 29.790 1.651 RESID 315 (C): H 8.083 8.083 7.567 0.516 RESID 316 (G): N 113.759 113.759 109.754 4.005 RESID 316 (G): C 177.322 177.322 173.941 3.381 RESID 316 (G): CA 46.379 46.379 45.297 1.082 RESID 316 (G): H 7.964 7.964 8.276 -0.312 RESID 317 (S): N 116.224 116.224 115.102 1.122 RESID 317 (S): HA 4.799 4.799 4.694 0.105 RESID 317 (S): C 173.213 173.213 175.418 -2.205 RESID 317 (S): CA 56.714 56.714 56.234 0.480 RESID 317 (S): CB 65.016 65.016 64.306 0.709 RESID 317 (S): H 8.396 8.396 7.811 0.585 RESID 318 (G): N 115.779 115.779 114.518 1.261 RESID 318 (G): C 175.280 175.280 175.999 -0.719 RESID 318 (G): CA 44.964 44.964 47.101 -2.137 RESID 318 (G): H 8.995 8.995 9.099 -0.104 RESID 319 (N): N 117.359 117.359 119.735 -2.376 RESID 319 (N): HA 4.755 4.755 4.515 0.240 RESID 319 (N): C 174.299 174.299 176.683 -2.384 RESID 319 (N): CA 52.580 52.580 55.807 -3.227 RESID 319 (N): CB 38.665 38.665 38.582 0.083 RESID 319 (N): H 8.100 8.100 8.419 -0.319 RESID 320 (D): N 117.365 117.365 119.196 -1.831 RESID 320 (D): HA 4.273 4.273 4.517 -0.244 RESID 320 (D): C 173.489 173.489 177.977 -4.488 RESID 320 (D): CA 55.882 55.882 55.804 0.078 RESID 320 (D): CB 40.111 40.111 39.907 0.204 RESID 320 (D): H 9.018 9.018 7.941 1.077 RESID 321 (E): N 117.886 117.886 120.171 -2.285 RESID 321 (E): HA 3.803 3.803 4.067 -0.264 RESID 321 (E): C 177.041 177.041 178.913 -1.872 RESID 321 (E): CA 59.903 59.903 59.082 0.821 RESID 321 (E): CB 28.634 28.634 29.410 -0.776 RESID 321 (E): H 9.270 9.270 8.138 1.132 RESID 322 (D): N 118.832 118.832 119.940 -1.108 RESID 322 (D): HA 4.357 4.357 4.504 -0.147 RESID 322 (D): C 178.105 178.105 177.654 0.451 RESID 322 (D): CA 55.433 55.433 56.716 -1.283 RESID 322 (D): CB 39.282 39.282 40.742 -1.460 RESID 322 (D): H 8.963 8.963 7.737 1.226 RESID 323 (R): N 119.537 119.537 116.066 3.471 RESID 323 (R): HA 4.305 4.305 4.589 -0.284 RESID 323 (R): C 176.878 176.878 174.795 2.083 RESID 323 (R): CA 54.828 54.828 54.943 -0.115 RESID 323 (R): CB 30.492 30.492 31.253 -0.761 RESID 323 (R): H 8.036 8.036 8.001 0.035 RESID 324 (L): N 122.512 122.512 122.768 -0.256 RESID 324 (L): HA 4.128 4.128 4.412 -0.284 RESID 324 (L): C 173.644 173.644 175.633 -1.989 RESID 324 (L): CA 54.516 54.516 54.998 -0.482 RESID 324 (L): CB 43.186 43.186 42.685 0.501 RESID 324 (L): H 7.184 7.184 7.416 -0.232 RESID 325 (L): N 127.850 127.850 128.850 -1.000 RESID 325 (L): HA 4.085 4.085 4.602 -0.517 RESID 325 (L): C 174.639 174.639 175.073 -0.434 RESID 325 (L): CA 53.501 53.501 53.388 0.113 RESID 325 (L): CB 42.882 42.882 44.282 -1.400 RESID 325 (L): H 8.663 8.663 8.979 -0.316 RESID 326 (L): N 123.988 123.988 121.586 2.402 RESID 326 (L): C 175.138 175.138 175.911 -0.773 RESID 326 (L): CA 53.510 53.510 53.355 0.155 RESID 326 (L): CB 43.439 43.439 42.566 0.873 RESID 326 (L): H 8.139 8.139 7.988 0.151 RESID 327 (C): N 129.096 129.096 123.898 5.198 RESID 327 (C): HA 4.669 4.669 4.945 -0.276 RESID 327 (C): C 176.283 176.283 176.155 0.128 RESID 327 (C): CA 60.241 60.241 57.871 2.370 RESID 327 (C): CB 30.977 30.977 27.408 3.569 RESID 327 (C): H 8.955 8.955 8.466 0.489 RESID 328 (D): N 130.207 130.207 129.752 0.455 RESID 328 (D): HA 4.548 4.548 4.484 0.064 RESID 328 (D): C 176.845 176.845 177.841 -0.996 RESID 328 (D): CA 56.716 56.716 56.551 0.165 RESID 328 (D): CB 41.709 41.709 40.854 0.855 RESID 328 (D): H 9.120 9.120 9.261 -0.141 RESID 329 (G): N 113.572 113.572 106.859 6.713 RESID 329 (G): C 176.990 176.990 174.354 2.636 RESID 329 (G): CA 46.091 46.091 46.033 0.058 RESID 329 (G): H 9.925 9.925 8.434 1.491 RESID 330 (C): N 120.909 120.909 116.293 4.616 RESID 330 (C): HA 4.750 4.750 4.679 0.071 RESID 330 (C): C 174.598 174.598 172.830 1.768 RESID 330 (C): CA 58.591 58.591 57.021 1.570 RESID 330 (C): CB 32.793 32.793 29.636 3.157 RESID 330 (C): H 7.754 7.754 7.642 0.112 RESID 331 (D): N 119.370 119.370 122.886 -3.516 RESID 331 (D): HA 4.630 4.630 4.466 0.164 RESID 331 (D): C 175.019 175.019 175.062 -0.043 RESID 331 (D): CA 56.240 56.240 55.164 1.075 RESID 331 (D): CB 41.098 41.098 39.622 1.476 RESID 331 (D): H 8.124 8.124 8.469 -0.345 RESID 332 (D): N 123.056 123.056 125.076 -2.020 RESID 332 (D): HA 4.784 4.784 4.779 0.005 RESID 332 (D): C 174.899 174.899 174.389 0.510 RESID 332 (D): CA 55.577 55.577 53.325 2.252 RESID 332 (D): CB 42.723 42.723 44.299 -1.576 RESID 332 (D): H 8.655 8.655 8.294 0.361 RESID 333 (S): N 114.384 114.384 119.868 -5.484 RESID 333 (S): HA 5.805 5.805 5.254 0.551 RESID 333 (S): C 175.056 175.056 172.982 2.074 RESID 333 (S): CA 56.956 56.956 57.225 -0.269 RESID 333 (S): CB 65.816 65.816 65.871 -0.055 RESID 333 (S): H 8.048 8.048 8.500 -0.452 RESID 334 (Y): N 119.063 119.063 118.492 0.571 RESID 334 (Y): HA 5.348 5.348 4.782 0.566 RESID 334 (Y): C 172.769 172.769 173.953 -1.184 RESID 334 (Y): CA 56.301 56.301 55.116 1.185 RESID 334 (Y): CB 44.519 44.519 39.764 4.755 RESID 334 (Y): H 8.524 8.524 8.096 0.428 RESID 335 (H): N 122.478 122.478 119.956 2.522 RESID 335 (H): HA 5.073 5.073 4.965 0.108 RESID 335 (H): C 176.248 176.248 177.438 -1.190 RESID 335 (H): CA 57.819 57.819 55.280 2.539 RESID 335 (H): CB 30.751 30.751 30.583 0.168 RESID 335 (H): H 9.094 9.094 7.968 1.126 RESID 336 (T): N 113.249 113.249 115.114 -1.865 RESID 336 (T): HA 3.540 3.540 3.912 -0.372 RESID 336 (T): C 178.618 178.618 174.541 4.077 RESID 336 (T): CA 64.925 64.925 65.649 -0.724 RESID 336 (T): CB 66.144 66.144 69.129 -2.985 RESID 336 (T): H 8.774 8.774 8.260 0.514 RESID 337 (F): N 111.508 111.508 113.489 -1.981 RESID 337 (F): HA 4.614 4.614 5.193 -0.579 RESID 337 (F): C 176.411 176.411 175.116 1.295 RESID 337 (F): CA 56.120 56.120 54.894 1.226 RESID 337 (F): CB 37.613 37.613 38.278 -0.665 RESID 337 (F): H 6.404 6.404 7.064 -0.660 RESID 338 (C): N 123.999 123.999 117.732 6.267 RESID 338 (C): HA 4.333 4.333 4.766 -0.433 RESID 338 (C): C 176.704 176.704 173.519 3.185 RESID 338 (C): CA 61.911 61.911 57.152 4.759 RESID 338 (C): CB 31.093 31.093 27.453 3.640 RESID 338 (C): H 7.242 7.242 7.340 -0.098 RESID 339 (L): N 119.805 119.805 120.373 -0.568 RESID 339 (L): HA 3.905 3.905 4.406 -0.501 RESID 339 (L): C 174.380 174.380 174.848 -0.468 RESID 339 (L): CA 55.500 55.500 55.925 -0.425 RESID 339 (L): CB 44.091 44.091 43.735 0.356 RESID 339 (L): H 6.373 6.373 7.612 -1.239 RESID 340 (I): N 118.573 118.573 115.518 3.055 RESID 340 (I): HA 4.187 4.187 4.637 -0.450 RESID 340 (I): C 175.079 175.079 174.204 0.875 RESID 340 (I): CA 57.800 57.800 57.925 -0.125 RESID 340 (I): CB 40.240 40.240 39.380 0.860 RESID 340 (I): H 7.902 7.902 7.418 0.484 RESID 342 (P): CA 62.879 62.879 64.125 -1.246 RESID 342 (P): CB 32.179 32.179 31.788 0.391 RESID 343 (L): N 120.513 120.513 119.458 1.055 RESID 343 (L): HA 4.409 4.409 4.596 -0.187 RESID 343 (L): C 177.584 177.584 178.508 -0.924 RESID 343 (L): CA 53.509 53.509 54.881 -1.372 RESID 343 (L): CB 43.383 43.383 43.169 0.214 RESID 343 (L): H 7.545 7.545 7.953 -0.408 RESID 344 (H): HA 4.348 4.348 4.329 0.019 RESID 344 (H): CA 57.627 57.627 58.789 -1.162 RESID 344 (H): CB 30.363 30.363 29.754 0.609 RESID 345 (D): N 117.422 117.422 118.973 -1.551 RESID 345 (D): HA 4.740 4.740 4.728 0.012 RESID 345 (D): C 174.506 174.506 175.721 -1.215 RESID 345 (D): CA 52.254 52.254 54.056 -1.802 RESID 345 (D): CB 43.198 43.198 41.315 1.883 RESID 345 (D): H 7.611 7.611 8.132 -0.521 RESID 346 (V): N 123.018 123.018 123.910 -0.892 RESID 346 (V): HA 3.820 3.820 4.197 -0.377 RESID 346 (V): C 174.750 174.750 174.747 0.003 RESID 346 (V): CA 60.735 60.735 60.544 0.191 RESID 346 (V): CB 32.284 32.284 32.324 -0.040 RESID 346 (V): H 8.531 8.531 8.336 0.195 RESID 347 (P): HA 4.345 4.345 4.696 -0.351 RESID 347 (P): CA 62.910 62.910 62.677 0.233 RESID 347 (P): CB 32.179 32.179 32.570 -0.391 RESID 348 (K): N 122.040 122.040 120.681 1.359 RESID 348 (K): HA 4.265 4.265 4.465 -0.200 RESID 348 (K): C 176.355 176.355 177.138 -0.783 RESID 348 (K): CA 55.928 55.928 56.671 -0.743 RESID 348 (K): CB 32.714 32.714 33.053 -0.339 RESID 348 (K): H 8.483 8.483 8.477 0.006 RESID 349 (G): N 110.439 110.439 108.828 1.611 RESID 349 (G): C 177.224 177.224 173.012 4.212 RESID 349 (G): CA 44.732 44.732 44.319 0.413 RESID 349 (G): H 8.103 8.103 8.353 -0.250 RESID 350 (D): N 121.630 121.630 120.961 0.669 RESID 350 (D): HA 4.542 4.542 4.712 -0.170 RESID 350 (D): C 172.943 172.943 176.022 -3.079 RESID 350 (D): CA 54.611 54.611 53.902 0.709 RESID 350 (D): CB 41.333 41.333 41.639 -0.306 RESID 350 (D): H 8.253 8.253 8.416 -0.163 RESID 351 (W): N 126.420 126.420 123.733 2.687 RESID 351 (W): HA 4.336 4.336 4.644 -0.308 RESID 351 (W): C 175.474 175.474 175.831 -0.357 RESID 351 (W): CA 60.012 60.012 57.449 2.563 RESID 351 (W): CB 30.379 30.379 30.271 0.108 RESID 351 (W): H 9.050 9.050 8.590 0.460 RESID 352 (R): N 125.212 125.212 120.683 4.529 RESID 352 (R): HA 4.915 4.915 4.791 0.124 RESID 352 (R): C 173.419 173.419 175.174 -1.755 RESID 352 (R): CA 52.612 52.612 54.326 -1.714 RESID 352 (R): CB 33.712 33.712 32.784 0.928 RESID 352 (R): H 6.581 6.581 8.141 -1.560 RESID 353 (C): N 126.478 126.478 122.646 3.832 RESID 353 (C): HA 3.573 3.573 4.536 -0.963 RESID 353 (C): C 173.614 173.614 176.083 -2.469 RESID 353 (C): CA 56.747 56.747 57.054 -0.307 RESID 353 (C): CB 29.965 29.965 26.130 3.835 RESID 353 (C): H 8.982 8.982 8.826 0.156 RESID 354 (P): CA 65.437 65.437 65.598 -0.161 RESID 354 (P): CB 32.226 32.226 31.796 0.430 RESID 355 (K): N 119.965 119.965 116.860 3.105 RESID 355 (K): HA 4.006 4.006 4.156 -0.150 RESID 355 (K): C 179.592 179.592 178.416 1.176 RESID 355 (K): CA 59.630 59.630 58.823 0.807 RESID 355 (K): CB 32.384 32.384 31.076 1.308 RESID 355 (K): H 7.800 7.800 8.366 -0.566 RESID 356 (C): N 125.452 125.452 117.616 7.836 RESID 356 (C): HA 3.771 3.771 4.360 -0.589 RESID 356 (C): C 179.399 179.399 177.058 2.341 RESID 356 (C): CA 65.376 65.376 60.771 4.605 RESID 356 (C): CB 28.206 28.206 25.625 2.581 RESID 356 (C): H 8.513 8.513 7.802 0.711 RESID 357 (L): N 120.480 120.480 123.164 -2.684 RESID 357 (L): HA 3.869 3.869 3.998 -0.129 RESID 357 (L): C 179.011 179.011 178.626 0.385 RESID 357 (L): CA 56.974 56.974 57.678 -0.704 RESID 357 (L): CB 41.807 41.807 41.730 0.077 RESID 357 (L): H 8.181 8.181 7.593 0.588 RESID 358 (A): N 121.422 121.422 120.827 0.595 RESID 358 (A): HA 4.098 4.098 4.033 0.065 RESID 358 (A): C 178.803 178.803 178.962 -0.159 RESID 358 (A): CA 53.684 53.684 54.330 -0.646 RESID 358 (A): CB 18.262 18.262 18.276 -0.014 RESID 358 (A): H 7.422 7.422 7.798 -0.376 RESID 359 (Q): N 117.550 117.550 117.253 0.297 RESID 359 (Q): HA 4.110 4.110 4.087 0.023 RESID 359 (Q): C 178.826 178.826 176.432 2.394 RESID 359 (Q): CA 56.722 56.722 56.453 0.269 RESID 359 (Q): CB 29.099 29.099 28.984 0.115 RESID 359 (Q): H 7.545 7.545 7.955 -0.410 N HA C CA CB H RESID 308 (D): 3.370 -0.365 -0.853 0.400 -0.344 0.154 RESID 309 (L): 0.018 -0.006 -1.897 -1.680 0.141 -0.709 RESID 310 (Y): 4.318 -0.127 2.250 -0.361 -1.246 -0.056 RESID 311 (V): 0.762 -0.580 0.771 0.183 -0.425 -0.298 RESID 312 (C): 5.181 -0.716 -2.116 -0.556 6.308 -1.265 RESID 313 (L): 3.501 -0.283 -0.429 -0.477 0.879 0.127 RESID 314 (L): 1.212 0.313 0.550 -0.427 0.686 0.417 RESID 315 (C): 2.867 0.348 3.459 -0.398 1.651 0.516 RESID 316 (G): 4.005 ----- 3.381 1.082 ----- -0.312 RESID 317 (S): 1.122 0.105 -2.205 0.480 0.709 0.585 RESID 318 (G): 1.261 ----- -0.719 -2.137 ----- -0.104 RESID 319 (N): -2.376 0.240 -2.384 -3.227 0.083 -0.319 RESID 320 (D): -1.831 -0.244 -4.488 0.078 0.204 1.077 RESID 321 (E): -2.285 -0.264 -1.872 0.821 -0.776 1.132 RESID 322 (D): -1.108 -0.147 0.451 -1.283 -1.460 1.226 RESID 323 (R): 3.471 -0.284 2.083 -0.115 -0.761 0.035 RESID 324 (L): -0.256 -0.284 -1.989 -0.482 0.501 -0.232 RESID 325 (L): -1.000 -0.517 -0.434 0.113 -1.400 -0.316 RESID 326 (L): 2.402 ----- -0.773 0.155 0.873 0.151 RESID 327 (C): 5.198 -0.276 0.128 2.370 3.569 0.489 RESID 328 (D): 0.455 0.064 -0.996 0.165 0.855 -0.141 RESID 329 (G): 6.713 ----- 2.636 0.058 ----- 1.491 RESID 330 (C): 4.616 0.071 1.768 1.570 3.157 0.112 RESID 331 (D): -3.516 0.164 -0.043 1.075 1.476 -0.345 RESID 332 (D): -2.020 0.005 0.510 2.252 -1.576 0.361 RESID 333 (S): -5.484 0.551 2.074 -0.269 -0.055 -0.452 RESID 334 (Y): 0.571 0.566 -1.184 1.185 4.755 0.428 RESID 335 (H): 2.522 0.108 -1.190 2.539 0.168 1.126 RESID 336 (T): -1.865 -0.372 4.077 -0.724 -2.985 0.514 RESID 337 (F): -1.981 -0.579 1.295 1.226 -0.665 -0.660 RESID 338 (C): 6.267 -0.433 3.185 4.759 3.640 -0.098 RESID 339 (L): -0.568 -0.501 -0.468 -0.425 0.356 -1.239 RESID 340 (I): 3.055 -0.450 0.875 -0.125 0.860 0.484 RESID 342 (P): ----- ----- ----- -1.246 0.391 ----- RESID 343 (L): 1.055 -0.187 -0.924 -1.372 0.214 -0.408 RESID 344 (H): ----- 0.019 ----- -1.162 0.609 ----- RESID 345 (D): -1.551 0.012 -1.215 -1.802 1.883 -0.521 RESID 346 (V): -0.892 -0.377 0.003 0.191 -0.040 0.195 RESID 347 (P): ----- -0.351 ----- 0.233 -0.391 ----- RESID 348 (K): 1.359 -0.200 -0.783 -0.743 -0.339 0.006 RESID 349 (G): 1.611 ----- 4.212 0.413 ----- -0.250 RESID 350 (D): 0.669 -0.170 -3.079 0.709 -0.306 -0.163 RESID 351 (W): 2.687 -0.308 -0.357 2.563 0.108 0.460 RESID 352 (R): 4.529 0.124 -1.755 -1.714 0.928 -1.560 RESID 353 (C): 3.832 -0.963 -2.469 -0.307 3.835 0.156 RESID 354 (P): ----- ----- ----- -0.161 0.430 ----- RESID 355 (K): 3.105 -0.150 1.176 0.807 1.308 -0.566 RESID 356 (C): 7.836 -0.589 2.341 4.605 2.581 0.711 RESID 357 (L): -2.684 -0.129 0.385 -0.704 0.077 0.588 RESID 358 (A): 0.595 0.065 -0.159 -0.646 -0.014 -0.376 RESID 359 (Q): 0.297 0.023 2.394 0.269 0.115 -0.410 DATA CS_STAT_INFO N RMS: 3.119 ppm Count: 48 Average Difference: -1.253 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 45 Average Difference: 0.155 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.970 ppm Count: 48 Average Difference: -0.149 +/- 1.985 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 52 Average Difference: -0.112 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 1.803 ppm Count: 48 Average Difference: -0.654 +/- 1.698 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 48 Average Difference: -0.026 +/- 0.639 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 116.885 1.294 RESID 307 (V): HA 3.991 3.991 3.962 0.029 RESID 307 (V): C 177.476 177.476 175.261 2.215 RESID 307 (V): CA 62.065 62.065 62.919 -0.854 RESID 307 (V): CB 32.788 32.788 31.984 0.804 RESID 307 (V): H 7.872 7.872 7.867 0.005 RESID 308 (D): N 123.079 123.079 120.221 2.858 RESID 308 (D): HA 4.404 4.404 4.645 -0.241 RESID 308 (D): C 175.590 175.590 176.866 -1.276 RESID 308 (D): CA 54.414 54.414 54.590 -0.176 RESID 308 (D): CB 41.163 41.163 41.377 -0.214 RESID 308 (D): H 8.107 8.107 7.831 0.276 RESID 309 (L): N 121.827 121.827 121.942 -0.115 RESID 309 (L): HA 4.122 4.122 4.039 0.083 RESID 309 (L): C 175.120 175.120 177.063 -1.943 RESID 309 (L): CA 54.941 54.941 56.781 -1.840 RESID 309 (L): CB 42.747 42.747 42.376 0.371 RESID 309 (L): H 7.782 7.782 8.447 -0.665 RESID 310 (Y): N 121.643 121.643 117.130 4.513 RESID 310 (Y): HA 4.488 4.488 4.628 -0.140 RESID 310 (Y): C 176.521 176.521 174.630 1.891 RESID 310 (Y): CA 57.274 57.274 57.705 -0.431 RESID 310 (Y): CB 38.499 38.499 40.343 -1.844 RESID 310 (Y): H 7.972 7.972 7.704 0.268 RESID 311 (V): N 116.085 116.085 116.580 -0.495 RESID 311 (V): HA 3.942 3.942 4.588 -0.646 RESID 311 (V): C 174.625 174.625 174.129 0.496 RESID 311 (V): CA 59.412 59.412 59.799 -0.387 RESID 311 (V): CB 35.267 35.267 35.848 -0.581 RESID 311 (V): H 7.770 7.770 8.168 -0.398 RESID 312 (C): N 125.869 125.869 121.714 4.155 RESID 312 (C): HA 3.687 3.687 4.519 -0.832 RESID 312 (C): C 173.885 173.885 176.120 -2.235 RESID 312 (C): CA 58.177 58.177 58.034 0.143 RESID 312 (C): CB 31.625 31.625 26.554 5.071 RESID 312 (C): H 7.352 7.352 8.484 -1.132 RESID 313 (L): N 131.350 131.350 127.896 3.454 RESID 313 (L): HA 3.837 3.837 3.939 -0.102 RESID 313 (L): C 177.490 177.490 178.102 -0.612 RESID 313 (L): CA 57.097 57.097 57.659 -0.562 RESID 313 (L): CB 42.940 42.940 41.749 1.190 RESID 313 (L): H 8.618 8.618 8.399 0.219 RESID 314 (L): N 118.835 118.835 117.186 1.649 RESID 314 (L): HA 4.379 4.379 4.100 0.279 RESID 314 (L): C 178.028 178.028 177.776 0.252 RESID 314 (L): CA 56.444 56.444 56.861 -0.417 RESID 314 (L): CB 42.651 42.651 41.881 0.770 RESID 314 (L): H 8.416 8.416 7.993 0.423 RESID 315 (C): N 117.699 117.699 114.920 2.779 RESID 315 (C): HA 4.987 4.987 4.843 0.144 RESID 315 (C): C 178.187 178.187 175.752 2.435 RESID 315 (C): CA 58.518 58.518 59.482 -0.964 RESID 315 (C): CB 31.441 31.441 30.488 0.953 RESID 315 (C): H 8.083 8.083 7.686 0.397 RESID 316 (G): N 113.759 113.759 109.469 4.290 RESID 316 (G): C 177.322 177.322 174.568 2.754 RESID 316 (G): CA 46.379 46.379 45.871 0.508 RESID 316 (G): H 7.964 7.964 8.567 -0.603 RESID 317 (S): N 116.224 116.224 116.400 -0.176 RESID 317 (S): HA 4.799 4.799 4.567 0.232 RESID 317 (S): C 173.213 173.213 175.325 -2.112 RESID 317 (S): CA 56.714 56.714 59.099 -2.385 RESID 317 (S): CB 65.016 65.016 63.842 1.174 RESID 317 (S): H 8.396 8.396 8.650 -0.254 RESID 318 (G): N 115.779 115.779 106.922 8.857 RESID 318 (G): C 175.280 175.280 175.045 0.235 RESID 318 (G): CA 44.964 44.964 45.206 -0.242 RESID 318 (G): H 8.995 8.995 7.975 1.020 RESID 319 (N): N 117.359 117.359 120.568 -3.209 RESID 319 (N): HA 4.755 4.755 4.502 0.253 RESID 319 (N): C 174.299 174.299 176.130 -1.831 RESID 319 (N): CA 52.580 52.580 55.329 -2.749 RESID 319 (N): CB 38.665 38.665 38.226 0.439 RESID 319 (N): H 8.100 8.100 8.570 -0.470 RESID 320 (D): N 117.365 117.365 118.110 -0.745 RESID 320 (D): HA 4.273 4.273 4.413 -0.140 RESID 320 (D): C 173.489 173.489 178.152 -4.663 RESID 320 (D): CA 55.882 55.882 55.888 -0.006 RESID 320 (D): CB 40.111 40.111 39.396 0.715 RESID 320 (D): H 9.018 9.018 8.809 0.209 RESID 321 (E): N 117.886 117.886 121.066 -3.180 RESID 321 (E): HA 3.803 3.803 4.079 -0.276 RESID 321 (E): C 177.041 177.041 178.797 -1.756 RESID 321 (E): CA 59.903 59.903 59.234 0.669 RESID 321 (E): CB 28.634 28.634 29.553 -0.919 RESID 321 (E): H 9.270 9.270 8.288 0.982 RESID 322 (D): N 118.832 118.832 119.433 -0.601 RESID 322 (D): HA 4.357 4.357 4.495 -0.138 RESID 322 (D): C 178.105 178.105 177.401 0.704 RESID 322 (D): CA 55.433 55.433 56.475 -1.042 RESID 322 (D): CB 39.282 39.282 40.627 -1.345 RESID 322 (D): H 8.963 8.963 7.850 1.113 RESID 323 (R): N 119.537 119.537 117.134 2.403 RESID 323 (R): HA 4.305 4.305 4.478 -0.173 RESID 323 (R): C 176.878 176.878 175.458 1.420 RESID 323 (R): CA 54.828 54.828 54.979 -0.151 RESID 323 (R): CB 30.492 30.492 30.646 -0.154 RESID 323 (R): H 8.036 8.036 7.908 0.128 RESID 324 (L): N 122.512 122.512 122.499 0.013 RESID 324 (L): HA 4.128 4.128 4.466 -0.338 RESID 324 (L): C 173.644 173.644 175.453 -1.809 RESID 324 (L): CA 54.516 54.516 54.685 -0.169 RESID 324 (L): CB 43.186 43.186 42.924 0.262 RESID 324 (L): H 7.184 7.184 7.481 -0.297 RESID 325 (L): N 127.850 127.850 127.904 -0.054 RESID 325 (L): HA 4.085 4.085 4.475 -0.390 RESID 325 (L): C 174.639 174.639 175.119 -0.480 RESID 325 (L): CA 53.501 53.501 53.184 0.317 RESID 325 (L): CB 42.882 42.882 43.670 -0.788 RESID 325 (L): H 8.663 8.663 8.561 0.102 RESID 326 (L): N 123.988 123.988 123.841 0.147 RESID 326 (L): C 175.138 175.138 175.699 -0.561 RESID 326 (L): CA 53.510 53.510 54.028 -0.518 RESID 326 (L): CB 43.439 43.439 43.102 0.337 RESID 326 (L): H 8.139 8.139 8.062 0.077 RESID 327 (C): N 129.096 129.096 128.206 0.890 RESID 327 (C): HA 4.669 4.669 5.030 -0.361 RESID 327 (C): C 176.283 176.283 176.188 0.095 RESID 327 (C): CA 60.241 60.241 57.543 2.698 RESID 327 (C): CB 30.977 30.977 27.021 3.956 RESID 327 (C): H 8.955 8.955 8.465 0.490 RESID 328 (D): N 130.207 130.207 129.017 1.190 RESID 328 (D): HA 4.548 4.548 4.463 0.085 RESID 328 (D): C 176.845 176.845 177.146 -0.301 RESID 328 (D): CA 56.716 56.716 56.383 0.333 RESID 328 (D): CB 41.709 41.709 40.957 0.752 RESID 328 (D): H 9.120 9.120 8.411 0.709 RESID 329 (G): N 113.572 113.572 107.161 6.411 RESID 329 (G): C 176.990 176.990 174.807 2.183 RESID 329 (G): CA 46.091 46.091 46.047 0.044 RESID 329 (G): H 9.925 9.925 7.930 1.995 RESID 330 (C): N 120.909 120.909 116.619 4.290 RESID 330 (C): HA 4.750 4.750 4.565 0.185 RESID 330 (C): C 174.598 174.598 172.709 1.889 RESID 330 (C): CA 58.591 58.591 57.504 1.087 RESID 330 (C): CB 32.793 32.793 30.122 2.671 RESID 330 (C): H 7.754 7.754 7.465 0.289 RESID 331 (D): N 119.370 119.370 119.107 0.263 RESID 331 (D): HA 4.630 4.630 4.834 -0.204 RESID 331 (D): C 175.019 175.019 174.799 0.220 RESID 331 (D): CA 56.240 56.240 54.030 2.210 RESID 331 (D): CB 41.098 41.098 41.227 -0.129 RESID 331 (D): H 8.124 8.124 8.500 -0.376 RESID 332 (D): N 123.056 123.056 119.524 3.532 RESID 332 (D): HA 4.784 4.784 4.952 -0.168 RESID 332 (D): C 174.899 174.899 175.343 -0.444 RESID 332 (D): CA 55.577 55.577 53.511 2.066 RESID 332 (D): CB 42.723 42.723 43.957 -1.234 RESID 332 (D): H 8.655 8.655 8.248 0.407 RESID 333 (S): N 114.384 114.384 115.440 -1.056 RESID 333 (S): HA 5.805 5.805 5.546 0.259 RESID 333 (S): C 175.056 175.056 173.439 1.617 RESID 333 (S): CA 56.956 56.956 57.143 -0.187 RESID 333 (S): CB 65.816 65.816 66.069 -0.253 RESID 333 (S): H 8.048 8.048 8.627 -0.579 RESID 334 (Y): N 119.063 119.063 117.503 1.560 RESID 334 (Y): HA 5.348 5.348 4.799 0.549 RESID 334 (Y): C 172.769 172.769 174.147 -1.378 RESID 334 (Y): CA 56.301 56.301 55.530 0.771 RESID 334 (Y): CB 44.519 44.519 40.507 4.012 RESID 334 (Y): H 8.524 8.524 7.947 0.577 RESID 335 (H): N 122.478 122.478 119.939 2.539 RESID 335 (H): HA 5.073 5.073 4.955 0.118 RESID 335 (H): C 176.248 176.248 177.029 -0.781 RESID 335 (H): CA 57.819 57.819 55.049 2.770 RESID 335 (H): CB 30.751 30.751 30.443 0.308 RESID 335 (H): H 9.094 9.094 8.548 0.546 RESID 336 (T): N 113.249 113.249 116.575 -3.326 RESID 336 (T): HA 3.540 3.540 3.975 -0.435 RESID 336 (T): C 178.618 178.618 174.401 4.217 RESID 336 (T): CA 64.925 64.925 65.604 -0.679 RESID 336 (T): CB 66.144 66.144 69.014 -2.870 RESID 336 (T): H 8.774 8.774 8.275 0.499 RESID 337 (F): N 111.508 111.508 111.724 -0.216 RESID 337 (F): HA 4.614 4.614 5.479 -0.865 RESID 337 (F): C 176.411 176.411 175.428 0.983 RESID 337 (F): CA 56.120 56.120 56.454 -0.334 RESID 337 (F): CB 37.613 37.613 38.462 -0.849 RESID 337 (F): H 6.404 6.404 7.501 -1.097 RESID 338 (C): N 123.999 123.999 119.305 4.694 RESID 338 (C): HA 4.333 4.333 4.031 0.302 RESID 338 (C): C 176.704 176.704 176.333 0.371 RESID 338 (C): CA 61.911 61.911 61.881 0.030 RESID 338 (C): CB 31.093 31.093 27.329 3.764 RESID 338 (C): H 7.242 7.242 7.506 -0.264 RESID 339 (L): N 119.805 119.805 118.232 1.573 RESID 339 (L): HA 3.905 3.905 4.183 -0.278 RESID 339 (L): C 174.380 174.380 176.886 -2.506 RESID 339 (L): CA 55.500 55.500 56.792 -1.292 RESID 339 (L): CB 44.091 44.091 42.723 1.368 RESID 339 (L): H 6.373 6.373 7.658 -1.285 RESID 340 (I): N 118.573 118.573 114.930 3.643 RESID 340 (I): HA 4.187 4.187 4.620 -0.433 RESID 340 (I): C 175.079 175.079 174.293 0.786 RESID 340 (I): CA 57.800 57.800 57.835 -0.035 RESID 340 (I): CB 40.240 40.240 37.872 2.368 RESID 340 (I): H 7.902 7.902 7.658 0.244 RESID 342 (P): CA 62.879 62.879 64.434 -1.555 RESID 342 (P): CB 32.179 32.179 32.013 0.166 RESID 343 (L): N 120.513 120.513 118.434 2.079 RESID 343 (L): HA 4.409 4.409 4.296 0.113 RESID 343 (L): C 177.584 177.584 177.577 0.007 RESID 343 (L): CA 53.509 53.509 57.221 -3.712 RESID 343 (L): CB 43.383 43.383 42.472 0.911 RESID 343 (L): H 7.545 7.545 8.418 -0.873 RESID 344 (H): HA 4.348 4.348 4.295 0.053 RESID 344 (H): CA 57.627 57.627 57.592 0.035 RESID 344 (H): CB 30.363 30.363 29.988 0.375 RESID 345 (D): N 117.422 117.422 117.401 0.021 RESID 345 (D): HA 4.740 4.740 4.745 -0.005 RESID 345 (D): C 174.506 174.506 175.086 -0.580 RESID 345 (D): CA 52.254 52.254 53.379 -1.125 RESID 345 (D): CB 43.198 43.198 42.371 0.827 RESID 345 (D): H 7.611 7.611 7.872 -0.261 RESID 346 (V): N 123.018 123.018 118.181 4.837 RESID 346 (V): HA 3.820 3.820 4.340 -0.520 RESID 346 (V): C 174.750 174.750 174.439 0.311 RESID 346 (V): CA 60.735 60.735 57.325 3.410 RESID 346 (V): CB 32.284 32.284 32.403 -0.119 RESID 346 (V): H 8.531 8.531 7.961 0.570 RESID 347 (P): HA 4.345 4.345 4.576 -0.231 RESID 347 (P): CA 62.910 62.910 62.778 0.132 RESID 347 (P): CB 32.179 32.179 32.751 -0.572 RESID 348 (K): N 122.040 122.040 122.415 -0.375 RESID 348 (K): HA 4.265 4.265 4.083 0.182 RESID 348 (K): C 176.355 176.355 177.899 -1.544 RESID 348 (K): CA 55.928 55.928 57.695 -1.767 RESID 348 (K): CB 32.714 32.714 32.446 0.268 RESID 348 (K): H 8.483 8.483 8.373 0.110 RESID 349 (G): N 110.439 110.439 107.926 2.513 RESID 349 (G): C 177.224 177.224 173.766 3.458 RESID 349 (G): CA 44.732 44.732 44.460 0.272 RESID 349 (G): H 8.103 8.103 7.807 0.296 RESID 350 (D): N 121.630 121.630 120.266 1.364 RESID 350 (D): HA 4.542 4.542 4.462 0.080 RESID 350 (D): C 172.943 172.943 176.015 -3.072 RESID 350 (D): CA 54.611 54.611 54.174 0.437 RESID 350 (D): CB 41.333 41.333 41.867 -0.534 RESID 350 (D): H 8.253 8.253 8.308 -0.055 RESID 351 (W): N 126.420 126.420 125.587 0.833 RESID 351 (W): HA 4.336 4.336 4.736 -0.400 RESID 351 (W): C 175.474 175.474 174.524 0.950 RESID 351 (W): CA 60.012 60.012 56.355 3.657 RESID 351 (W): CB 30.379 30.379 31.078 -0.699 RESID 351 (W): H 9.050 9.050 8.196 0.854 RESID 352 (R): N 125.212 125.212 124.879 0.333 RESID 352 (R): HA 4.915 4.915 4.493 0.422 RESID 352 (R): C 173.419 173.419 175.501 -2.082 RESID 352 (R): CA 52.612 52.612 54.175 -1.563 RESID 352 (R): CB 33.712 33.712 33.368 0.344 RESID 352 (R): H 6.581 6.581 7.770 -1.189 RESID 353 (C): N 126.478 126.478 122.816 3.662 RESID 353 (C): HA 3.573 3.573 4.326 -0.753 RESID 353 (C): C 173.614 173.614 175.487 -1.873 RESID 353 (C): CA 56.747 56.747 57.181 -0.434 RESID 353 (C): CB 29.965 29.965 25.735 4.231 RESID 353 (C): H 8.982 8.982 8.668 0.314 RESID 354 (P): CA 65.437 65.437 65.730 -0.293 RESID 354 (P): CB 32.226 32.226 31.659 0.567 RESID 355 (K): N 119.965 119.965 117.722 2.243 RESID 355 (K): HA 4.006 4.006 4.023 -0.017 RESID 355 (K): C 179.592 179.592 178.651 0.941 RESID 355 (K): CA 59.630 59.630 59.059 0.571 RESID 355 (K): CB 32.384 32.384 31.478 0.906 RESID 355 (K): H 7.800 7.800 8.642 -0.842 RESID 356 (C): N 125.452 125.452 116.839 8.613 RESID 356 (C): HA 3.771 3.771 4.333 -0.562 RESID 356 (C): C 179.399 179.399 177.066 2.333 RESID 356 (C): CA 65.376 65.376 59.959 5.417 RESID 356 (C): CB 28.206 28.206 25.679 2.527 RESID 356 (C): H 8.513 8.513 7.600 0.913 RESID 357 (L): N 120.480 120.480 123.382 -2.902 RESID 357 (L): HA 3.869 3.869 3.980 -0.111 RESID 357 (L): C 179.011 179.011 178.917 0.094 RESID 357 (L): CA 56.974 56.974 57.597 -0.623 RESID 357 (L): CB 41.807 41.807 41.690 0.117 RESID 357 (L): H 8.181 8.181 7.666 0.515 RESID 358 (A): N 121.422 121.422 121.218 0.204 RESID 358 (A): HA 4.098 4.098 3.997 0.101 RESID 358 (A): C 178.803 178.803 178.955 -0.152 RESID 358 (A): CA 53.684 53.684 54.474 -0.790 RESID 358 (A): CB 18.262 18.262 18.048 0.214 RESID 358 (A): H 7.422 7.422 8.041 -0.619 RESID 359 (Q): N 117.550 117.550 117.903 -0.353 RESID 359 (Q): HA 4.110 4.110 4.051 0.059 RESID 359 (Q): C 178.826 178.826 177.074 1.752 RESID 359 (Q): CA 56.722 56.722 56.993 -0.271 RESID 359 (Q): CB 29.099 29.099 28.883 0.216 RESID 359 (Q): H 7.545 7.545 7.905 -0.360 N HA C CA CB H RESID 308 (D): 2.858 -0.241 -1.276 -0.176 -0.214 0.276 RESID 309 (L): -0.115 0.083 -1.943 -1.840 0.371 -0.665 RESID 310 (Y): 4.513 -0.140 1.891 -0.431 -1.844 0.268 RESID 311 (V): -0.495 -0.646 0.496 -0.387 -0.581 -0.398 RESID 312 (C): 4.155 -0.832 -2.235 0.143 5.071 -1.132 RESID 313 (L): 3.454 -0.102 -0.612 -0.562 1.190 0.219 RESID 314 (L): 1.649 0.279 0.252 -0.417 0.770 0.423 RESID 315 (C): 2.779 0.144 2.435 -0.964 0.953 0.397 RESID 316 (G): 4.290 ----- 2.754 0.508 ----- -0.603 RESID 317 (S): -0.176 0.232 -2.112 -2.385 1.174 -0.254 RESID 318 (G): 8.857 ----- 0.235 -0.242 ----- 1.020 RESID 319 (N): -3.209 0.253 -1.831 -2.749 0.439 -0.470 RESID 320 (D): -0.745 -0.140 -4.663 -0.006 0.715 0.209 RESID 321 (E): -3.180 -0.276 -1.756 0.669 -0.919 0.982 RESID 322 (D): -0.601 -0.138 0.704 -1.042 -1.345 1.113 RESID 323 (R): 2.403 -0.173 1.420 -0.151 -0.154 0.128 RESID 324 (L): 0.013 -0.338 -1.809 -0.169 0.262 -0.297 RESID 325 (L): -0.054 -0.390 -0.480 0.317 -0.788 0.102 RESID 326 (L): 0.147 ----- -0.561 -0.518 0.337 0.077 RESID 327 (C): 0.890 -0.361 0.095 2.698 3.956 0.490 RESID 328 (D): 1.190 0.085 -0.301 0.333 0.752 0.709 RESID 329 (G): 6.411 ----- 2.183 0.044 ----- 1.995 RESID 330 (C): 4.290 0.185 1.889 1.087 2.671 0.289 RESID 331 (D): 0.263 -0.204 0.220 2.210 -0.129 -0.376 RESID 332 (D): 3.532 -0.168 -0.444 2.066 -1.234 0.407 RESID 333 (S): -1.056 0.259 1.617 -0.187 -0.253 -0.579 RESID 334 (Y): 1.560 0.549 -1.378 0.771 4.012 0.577 RESID 335 (H): 2.539 0.118 -0.781 2.770 0.308 0.546 RESID 336 (T): -3.326 -0.435 4.217 -0.679 -2.870 0.499 RESID 337 (F): -0.216 -0.865 0.983 -0.334 -0.849 -1.097 RESID 338 (C): 4.694 0.302 0.371 0.030 3.764 -0.264 RESID 339 (L): 1.573 -0.278 -2.506 -1.292 1.368 -1.285 RESID 340 (I): 3.643 -0.433 0.786 -0.035 2.368 0.244 RESID 342 (P): ----- ----- ----- -1.555 0.166 ----- RESID 343 (L): 2.079 0.113 0.007 -3.712 0.911 -0.873 RESID 344 (H): ----- 0.053 ----- 0.035 0.375 ----- RESID 345 (D): 0.021 -0.005 -0.580 -1.125 0.827 -0.261 RESID 346 (V): 4.837 -0.520 0.311 3.410 -0.119 0.570 RESID 347 (P): ----- -0.231 ----- 0.132 -0.572 ----- RESID 348 (K): -0.375 0.182 -1.544 -1.767 0.268 0.110 RESID 349 (G): 2.513 ----- 3.458 0.272 ----- 0.296 RESID 350 (D): 1.364 0.080 -3.072 0.437 -0.534 -0.055 RESID 351 (W): 0.833 -0.400 0.950 3.657 -0.699 0.854 RESID 352 (R): 0.333 0.422 -2.082 -1.563 0.344 -1.189 RESID 353 (C): 3.662 -0.753 -1.873 -0.434 4.231 0.314 RESID 354 (P): ----- ----- ----- -0.293 0.567 ----- RESID 355 (K): 2.243 -0.017 0.941 0.571 0.906 -0.842 RESID 356 (C): 8.613 -0.562 2.333 5.417 2.527 0.913 RESID 357 (L): -2.902 -0.111 0.094 -0.623 0.117 0.515 RESID 358 (A): 0.204 0.101 -0.152 -0.790 0.214 -0.619 RESID 359 (Q): -0.353 0.059 1.752 -0.271 0.216 -0.360 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 48 Average Difference: -1.602 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 45 Average Difference: 0.116 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.792 ppm Count: 48 Average Difference: -0.013 +/- 1.811 ppm DATA CS_STAT_INFO CA RMS: 1.575 ppm Count: 52 Average Difference: -0.000 +/- 1.591 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 48 Average Difference: -0.622 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 48 Average Difference: -0.061 +/- 0.675 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 117.356 0.823 RESID 307 (V): HA 3.991 3.991 4.094 -0.103 RESID 307 (V): C 177.476 177.476 175.213 2.263 RESID 307 (V): CA 62.065 62.065 62.901 -0.836 RESID 307 (V): CB 32.788 32.788 31.343 1.445 RESID 307 (V): H 7.872 7.872 8.012 -0.140 RESID 308 (D): N 123.079 123.079 120.682 2.397 RESID 308 (D): HA 4.404 4.404 4.653 -0.249 RESID 308 (D): C 175.590 175.590 176.923 -1.333 RESID 308 (D): CA 54.414 54.414 54.335 0.079 RESID 308 (D): CB 41.163 41.163 41.260 -0.097 RESID 308 (D): H 8.107 8.107 7.924 0.183 RESID 309 (L): N 121.827 121.827 122.078 -0.251 RESID 309 (L): HA 4.122 4.122 4.112 0.010 RESID 309 (L): C 175.120 175.120 177.023 -1.903 RESID 309 (L): CA 54.941 54.941 56.610 -1.669 RESID 309 (L): CB 42.747 42.747 42.428 0.320 RESID 309 (L): H 7.782 7.782 8.451 -0.669 RESID 310 (Y): N 121.643 121.643 117.797 3.846 RESID 310 (Y): HA 4.488 4.488 4.584 -0.096 RESID 310 (Y): C 176.521 176.521 174.353 2.168 RESID 310 (Y): CA 57.274 57.274 57.633 -0.359 RESID 310 (Y): CB 38.499 38.499 39.993 -1.494 RESID 310 (Y): H 7.972 7.972 7.874 0.098 RESID 311 (V): N 116.085 116.085 116.078 0.007 RESID 311 (V): HA 3.942 3.942 4.536 -0.594 RESID 311 (V): C 174.625 174.625 174.170 0.455 RESID 311 (V): CA 59.412 59.412 59.666 -0.254 RESID 311 (V): CB 35.267 35.267 35.612 -0.345 RESID 311 (V): H 7.770 7.770 8.026 -0.256 RESID 312 (C): N 125.869 125.869 121.274 4.595 RESID 312 (C): HA 3.687 3.687 4.392 -0.705 RESID 312 (C): C 173.885 173.885 175.835 -1.950 RESID 312 (C): CA 58.177 58.177 58.884 -0.707 RESID 312 (C): CB 31.625 31.625 25.506 6.120 RESID 312 (C): H 7.352 7.352 8.670 -1.318 RESID 313 (L): N 131.350 131.350 127.003 4.347 RESID 313 (L): HA 3.837 3.837 4.053 -0.216 RESID 313 (L): C 177.490 177.490 178.180 -0.690 RESID 313 (L): CA 57.097 57.097 57.388 -0.291 RESID 313 (L): CB 42.940 42.940 41.864 1.076 RESID 313 (L): H 8.618 8.618 8.351 0.267 RESID 314 (L): N 118.835 118.835 117.347 1.488 RESID 314 (L): HA 4.379 4.379 4.091 0.288 RESID 314 (L): C 178.028 178.028 177.667 0.361 RESID 314 (L): CA 56.444 56.444 56.882 -0.438 RESID 314 (L): CB 42.651 42.651 41.975 0.676 RESID 314 (L): H 8.416 8.416 7.998 0.418 RESID 315 (C): N 117.699 117.699 115.214 2.485 RESID 315 (C): HA 4.987 4.987 4.624 0.363 RESID 315 (C): C 178.187 178.187 174.941 3.246 RESID 315 (C): CA 58.518 58.518 59.066 -0.548 RESID 315 (C): CB 31.441 31.441 29.688 1.753 RESID 315 (C): H 8.083 8.083 7.604 0.479 RESID 316 (G): N 113.759 113.759 109.513 4.246 RESID 316 (G): C 177.322 177.322 173.976 3.346 RESID 316 (G): CA 46.379 46.379 45.211 1.168 RESID 316 (G): H 7.964 7.964 8.276 -0.312 RESID 317 (S): N 116.224 116.224 115.657 0.567 RESID 317 (S): HA 4.799 4.799 4.703 0.096 RESID 317 (S): C 173.213 173.213 175.117 -1.904 RESID 317 (S): CA 56.714 56.714 56.313 0.401 RESID 317 (S): CB 65.016 65.016 64.192 0.824 RESID 317 (S): H 8.396 8.396 7.866 0.530 RESID 318 (G): N 115.779 115.779 114.485 1.294 RESID 318 (G): C 175.280 175.280 176.138 -0.858 RESID 318 (G): CA 44.964 44.964 46.977 -2.013 RESID 318 (G): H 8.995 8.995 9.212 -0.217 RESID 319 (N): N 117.359 117.359 119.989 -2.630 RESID 319 (N): HA 4.755 4.755 4.490 0.265 RESID 319 (N): C 174.299 174.299 176.867 -2.568 RESID 319 (N): CA 52.580 52.580 56.026 -3.446 RESID 319 (N): CB 38.665 38.665 38.467 0.198 RESID 319 (N): H 8.100 8.100 8.246 -0.146 RESID 320 (D): N 117.365 117.365 118.592 -1.227 RESID 320 (D): HA 4.273 4.273 4.463 -0.190 RESID 320 (D): C 173.489 173.489 177.939 -4.450 RESID 320 (D): CA 55.882 55.882 55.830 0.052 RESID 320 (D): CB 40.111 40.111 39.672 0.439 RESID 320 (D): H 9.018 9.018 8.007 1.011 RESID 321 (E): N 117.886 117.886 120.946 -3.060 RESID 321 (E): HA 3.803 3.803 4.114 -0.311 RESID 321 (E): C 177.041 177.041 178.747 -1.706 RESID 321 (E): CA 59.903 59.903 59.192 0.711 RESID 321 (E): CB 28.634 28.634 29.531 -0.897 RESID 321 (E): H 9.270 9.270 8.280 0.990 RESID 322 (D): N 118.832 118.832 120.275 -1.443 RESID 322 (D): HA 4.357 4.357 4.521 -0.164 RESID 322 (D): C 178.105 178.105 177.872 0.233 RESID 322 (D): CA 55.433 55.433 56.764 -1.331 RESID 322 (D): CB 39.282 39.282 40.779 -1.498 RESID 322 (D): H 8.963 8.963 7.772 1.191 RESID 323 (R): N 119.537 119.537 116.823 2.714 RESID 323 (R): HA 4.305 4.305 4.570 -0.265 RESID 323 (R): C 176.878 176.878 175.098 1.780 RESID 323 (R): CA 54.828 54.828 55.110 -0.282 RESID 323 (R): CB 30.492 30.492 30.986 -0.494 RESID 323 (R): H 8.036 8.036 7.852 0.184 RESID 324 (L): N 122.512 122.512 123.012 -0.500 RESID 324 (L): HA 4.128 4.128 4.608 -0.480 RESID 324 (L): C 173.644 173.644 175.895 -2.251 RESID 324 (L): CA 54.516 54.516 54.322 0.194 RESID 324 (L): CB 43.186 43.186 43.185 0.001 RESID 324 (L): H 7.184 7.184 7.463 -0.279 RESID 325 (L): N 127.850 127.850 125.247 2.603 RESID 325 (L): HA 4.085 4.085 4.781 -0.696 RESID 325 (L): C 174.639 174.639 175.002 -0.363 RESID 325 (L): CA 53.501 53.501 53.128 0.373 RESID 325 (L): CB 42.882 42.882 44.245 -1.363 RESID 325 (L): H 8.663 8.663 7.916 0.747 RESID 326 (L): N 123.988 123.988 122.254 1.734 RESID 326 (L): C 175.138 175.138 176.279 -1.141 RESID 326 (L): CA 53.510 53.510 53.936 -0.426 RESID 326 (L): CB 43.439 43.439 43.532 -0.093 RESID 326 (L): H 8.139 8.139 7.911 0.228 RESID 327 (C): N 129.096 129.096 127.747 1.349 RESID 327 (C): HA 4.669 4.669 4.799 -0.130 RESID 327 (C): C 176.283 176.283 175.881 0.402 RESID 327 (C): CA 60.241 60.241 58.563 1.677 RESID 327 (C): CB 30.977 30.977 27.030 3.947 RESID 327 (C): H 8.955 8.955 8.441 0.514 RESID 328 (D): N 130.207 130.207 128.842 1.365 RESID 328 (D): HA 4.548 4.548 4.430 0.118 RESID 328 (D): C 176.845 176.845 177.629 -0.784 RESID 328 (D): CA 56.716 56.716 56.611 0.105 RESID 328 (D): CB 41.709 41.709 40.835 0.874 RESID 328 (D): H 9.120 9.120 8.844 0.276 RESID 329 (G): N 113.572 113.572 106.785 6.787 RESID 329 (G): C 176.990 176.990 174.374 2.616 RESID 329 (G): CA 46.091 46.091 45.924 0.167 RESID 329 (G): H 9.925 9.925 8.225 1.700 RESID 330 (C): N 120.909 120.909 115.990 4.919 RESID 330 (C): HA 4.750 4.750 4.661 0.089 RESID 330 (C): C 174.598 174.598 172.723 1.875 RESID 330 (C): CA 58.591 58.591 57.049 1.542 RESID 330 (C): CB 32.793 32.793 29.525 3.268 RESID 330 (C): H 7.754 7.754 7.671 0.083 RESID 331 (D): N 119.370 119.370 122.744 -3.374 RESID 331 (D): HA 4.630 4.630 4.429 0.201 RESID 331 (D): C 175.019 175.019 175.060 -0.041 RESID 331 (D): CA 56.240 56.240 55.308 0.932 RESID 331 (D): CB 41.098 41.098 39.772 1.326 RESID 331 (D): H 8.124 8.124 8.474 -0.350 RESID 332 (D): N 123.056 123.056 124.759 -1.703 RESID 332 (D): HA 4.784 4.784 4.864 -0.080 RESID 332 (D): C 174.899 174.899 174.380 0.519 RESID 332 (D): CA 55.577 55.577 53.476 2.101 RESID 332 (D): CB 42.723 42.723 44.486 -1.762 RESID 332 (D): H 8.655 8.655 8.128 0.527 RESID 333 (S): N 114.384 114.384 120.966 -6.582 RESID 333 (S): HA 5.805 5.805 5.211 0.594 RESID 333 (S): C 175.056 175.056 172.974 2.082 RESID 333 (S): CA 56.956 56.956 57.082 -0.126 RESID 333 (S): CB 65.816 65.816 65.658 0.158 RESID 333 (S): H 8.048 8.048 8.564 -0.516 RESID 334 (Y): N 119.063 119.063 119.535 -0.472 RESID 334 (Y): HA 5.348 5.348 4.823 0.525 RESID 334 (Y): C 172.769 172.769 173.872 -1.103 RESID 334 (Y): CA 56.301 56.301 55.293 1.008 RESID 334 (Y): CB 44.519 44.519 39.766 4.753 RESID 334 (Y): H 8.524 8.524 7.586 0.938 RESID 335 (H): N 122.478 122.478 120.085 2.393 RESID 335 (H): HA 5.073 5.073 5.089 -0.016 RESID 335 (H): C 176.248 176.248 177.381 -1.133 RESID 335 (H): CA 57.819 57.819 55.330 2.489 RESID 335 (H): CB 30.751 30.751 30.854 -0.103 RESID 335 (H): H 9.094 9.094 7.864 1.230 RESID 336 (T): N 113.249 113.249 115.713 -2.464 RESID 336 (T): HA 3.540 3.540 3.985 -0.445 RESID 336 (T): C 178.618 178.618 174.407 4.211 RESID 336 (T): CA 64.925 64.925 64.906 0.019 RESID 336 (T): CB 66.144 66.144 69.078 -2.934 RESID 336 (T): H 8.774 8.774 8.491 0.283 RESID 337 (F): N 111.508 111.508 113.730 -2.222 RESID 337 (F): HA 4.614 4.614 5.195 -0.581 RESID 337 (F): C 176.411 176.411 175.015 1.396 RESID 337 (F): CA 56.120 56.120 54.878 1.242 RESID 337 (F): CB 37.613 37.613 38.416 -0.803 RESID 337 (F): H 6.404 6.404 7.377 -0.973 RESID 338 (C): N 123.999 123.999 117.563 6.436 RESID 338 (C): HA 4.333 4.333 4.683 -0.350 RESID 338 (C): C 176.704 176.704 173.395 3.309 RESID 338 (C): CA 61.911 61.911 57.029 4.882 RESID 338 (C): CB 31.093 31.093 27.374 3.719 RESID 338 (C): H 7.242 7.242 7.312 -0.070 RESID 339 (L): N 119.805 119.805 120.981 -1.176 RESID 339 (L): HA 3.905 3.905 4.366 -0.461 RESID 339 (L): C 174.380 174.380 175.250 -0.870 RESID 339 (L): CA 55.500 55.500 55.898 -0.398 RESID 339 (L): CB 44.091 44.091 43.586 0.505 RESID 339 (L): H 6.373 6.373 7.782 -1.409 RESID 340 (I): N 118.573 118.573 114.920 3.653 RESID 340 (I): HA 4.187 4.187 4.602 -0.415 RESID 340 (I): C 175.079 175.079 174.078 1.001 RESID 340 (I): CA 57.800 57.800 58.033 -0.233 RESID 340 (I): CB 40.240 40.240 38.697 1.543 RESID 340 (I): H 7.902 7.902 7.361 0.541 RESID 342 (P): CA 62.879 62.879 64.088 -1.209 RESID 342 (P): CB 32.179 32.179 31.825 0.354 RESID 343 (L): N 120.513 120.513 119.420 1.093 RESID 343 (L): HA 4.409 4.409 4.558 -0.149 RESID 343 (L): C 177.584 177.584 178.321 -0.737 RESID 343 (L): CA 53.509 53.509 54.727 -1.218 RESID 343 (L): CB 43.383 43.383 43.135 0.248 RESID 343 (L): H 7.545 7.545 8.005 -0.460 RESID 344 (H): HA 4.348 4.348 4.324 0.024 RESID 344 (H): CA 57.627 57.627 59.086 -1.459 RESID 344 (H): CB 30.363 30.363 29.541 0.822 RESID 345 (D): N 117.422 117.422 119.469 -2.047 RESID 345 (D): HA 4.740 4.740 4.766 -0.026 RESID 345 (D): C 174.506 174.506 175.790 -1.284 RESID 345 (D): CA 52.254 52.254 54.320 -2.066 RESID 345 (D): CB 43.198 43.198 41.115 2.083 RESID 345 (D): H 7.611 7.611 8.304 -0.693 RESID 346 (V): N 123.018 123.018 121.700 1.318 RESID 346 (V): HA 3.820 3.820 4.463 -0.643 RESID 346 (V): C 174.750 174.750 174.186 0.564 RESID 346 (V): CA 60.735 60.735 58.338 2.397 RESID 346 (V): CB 32.284 32.284 32.995 -0.711 RESID 346 (V): H 8.531 8.531 8.108 0.423 RESID 347 (P): HA 4.345 4.345 4.618 -0.273 RESID 347 (P): CA 62.910 62.910 62.699 0.211 RESID 347 (P): CB 32.179 32.179 32.598 -0.419 RESID 348 (K): N 122.040 122.040 121.525 0.515 RESID 348 (K): HA 4.265 4.265 4.142 0.123 RESID 348 (K): C 176.355 176.355 177.750 -1.395 RESID 348 (K): CA 55.928 55.928 57.447 -1.519 RESID 348 (K): CB 32.714 32.714 32.366 0.348 RESID 348 (K): H 8.483 8.483 8.357 0.126 RESID 349 (G): N 110.439 110.439 109.229 1.210 RESID 349 (G): C 177.224 177.224 174.057 3.167 RESID 349 (G): CA 44.732 44.732 44.378 0.354 RESID 349 (G): H 8.103 8.103 7.827 0.276 RESID 350 (D): N 121.630 121.630 120.405 1.225 RESID 350 (D): HA 4.542 4.542 4.595 -0.053 RESID 350 (D): C 172.943 172.943 175.452 -2.509 RESID 350 (D): CA 54.611 54.611 54.319 0.292 RESID 350 (D): CB 41.333 41.333 41.752 -0.419 RESID 350 (D): H 8.253 8.253 8.296 -0.043 RESID 351 (W): N 126.420 126.420 121.869 4.551 RESID 351 (W): HA 4.336 4.336 4.853 -0.517 RESID 351 (W): C 175.474 175.474 175.647 -0.173 RESID 351 (W): CA 60.012 60.012 56.756 3.256 RESID 351 (W): CB 30.379 30.379 31.631 -1.252 RESID 351 (W): H 9.050 9.050 8.459 0.591 RESID 352 (R): N 125.212 125.212 125.466 -0.254 RESID 352 (R): HA 4.915 4.915 4.626 0.289 RESID 352 (R): C 173.419 173.419 175.160 -1.741 RESID 352 (R): CA 52.612 52.612 54.767 -2.155 RESID 352 (R): CB 33.712 33.712 33.056 0.656 RESID 352 (R): H 6.581 6.581 7.891 -1.310 RESID 353 (C): N 126.478 126.478 123.653 2.825 RESID 353 (C): HA 3.573 3.573 4.544 -0.971 RESID 353 (C): C 173.614 173.614 175.879 -2.265 RESID 353 (C): CA 56.747 56.747 57.172 -0.425 RESID 353 (C): CB 29.965 29.965 26.263 3.702 RESID 353 (C): H 8.982 8.982 8.759 0.223 RESID 354 (P): CA 65.437 65.437 65.622 -0.185 RESID 354 (P): CB 32.226 32.226 31.773 0.453 RESID 355 (K): N 119.965 119.965 116.797 3.168 RESID 355 (K): HA 4.006 4.006 4.142 -0.136 RESID 355 (K): C 179.592 179.592 178.414 1.178 RESID 355 (K): CA 59.630 59.630 58.843 0.787 RESID 355 (K): CB 32.384 32.384 31.091 1.293 RESID 355 (K): H 7.800 7.800 8.384 -0.584 RESID 356 (C): N 125.452 125.452 117.450 8.002 RESID 356 (C): HA 3.771 3.771 4.365 -0.594 RESID 356 (C): C 179.399 179.399 177.000 2.399 RESID 356 (C): CA 65.376 65.376 60.448 4.928 RESID 356 (C): CB 28.206 28.206 25.694 2.512 RESID 356 (C): H 8.513 8.513 7.750 0.763 RESID 357 (L): N 120.480 120.480 123.295 -2.815 RESID 357 (L): HA 3.869 3.869 4.037 -0.168 RESID 357 (L): C 179.011 179.011 179.051 -0.040 RESID 357 (L): CA 56.974 56.974 57.687 -0.713 RESID 357 (L): CB 41.807 41.807 41.767 0.040 RESID 357 (L): H 8.181 8.181 7.692 0.489 RESID 358 (A): N 121.422 121.422 120.920 0.502 RESID 358 (A): HA 4.098 4.098 4.036 0.062 RESID 358 (A): C 178.803 178.803 178.903 -0.100 RESID 358 (A): CA 53.684 53.684 54.417 -0.733 RESID 358 (A): CB 18.262 18.262 18.097 0.165 RESID 358 (A): H 7.422 7.422 7.858 -0.436 RESID 359 (Q): N 117.550 117.550 117.732 -0.182 RESID 359 (Q): HA 4.110 4.110 4.059 0.051 RESID 359 (Q): C 178.826 178.826 176.971 1.855 RESID 359 (Q): CA 56.722 56.722 57.372 -0.650 RESID 359 (Q): CB 29.099 29.099 29.015 0.084 RESID 359 (Q): H 7.545 7.545 7.940 -0.395 N HA C CA CB H RESID 308 (D): 2.397 -0.249 -1.333 0.079 -0.097 0.183 RESID 309 (L): -0.251 0.010 -1.903 -1.669 0.320 -0.669 RESID 310 (Y): 3.846 -0.096 2.168 -0.359 -1.494 0.098 RESID 311 (V): 0.007 -0.594 0.455 -0.254 -0.345 -0.256 RESID 312 (C): 4.595 -0.705 -1.950 -0.707 6.120 -1.318 RESID 313 (L): 4.347 -0.216 -0.690 -0.291 1.076 0.267 RESID 314 (L): 1.488 0.288 0.361 -0.438 0.676 0.418 RESID 315 (C): 2.485 0.363 3.246 -0.548 1.753 0.479 RESID 316 (G): 4.246 ----- 3.346 1.168 ----- -0.312 RESID 317 (S): 0.567 0.096 -1.904 0.401 0.824 0.530 RESID 318 (G): 1.294 ----- -0.858 -2.013 ----- -0.217 RESID 319 (N): -2.630 0.265 -2.568 -3.446 0.198 -0.146 RESID 320 (D): -1.227 -0.190 -4.450 0.052 0.439 1.011 RESID 321 (E): -3.060 -0.311 -1.706 0.711 -0.897 0.990 RESID 322 (D): -1.443 -0.164 0.233 -1.331 -1.498 1.191 RESID 323 (R): 2.714 -0.265 1.780 -0.282 -0.494 0.184 RESID 324 (L): -0.500 -0.480 -2.251 0.194 0.001 -0.279 RESID 325 (L): 2.603 -0.696 -0.363 0.373 -1.363 0.747 RESID 326 (L): 1.734 ----- -1.141 -0.426 -0.093 0.228 RESID 327 (C): 1.349 -0.130 0.402 1.677 3.947 0.514 RESID 328 (D): 1.365 0.118 -0.784 0.105 0.874 0.276 RESID 329 (G): 6.787 ----- 2.616 0.167 ----- 1.700 RESID 330 (C): 4.919 0.089 1.875 1.542 3.268 0.083 RESID 331 (D): -3.374 0.201 -0.041 0.932 1.326 -0.350 RESID 332 (D): -1.703 -0.080 0.519 2.101 -1.762 0.527 RESID 333 (S): -6.582 0.594 2.082 -0.126 0.158 -0.516 RESID 334 (Y): -0.472 0.525 -1.103 1.008 4.753 0.938 RESID 335 (H): 2.393 -0.016 -1.133 2.489 -0.103 1.230 RESID 336 (T): -2.464 -0.445 4.211 0.019 -2.934 0.283 RESID 337 (F): -2.222 -0.581 1.396 1.242 -0.803 -0.973 RESID 338 (C): 6.436 -0.350 3.309 4.882 3.719 -0.070 RESID 339 (L): -1.176 -0.461 -0.870 -0.398 0.505 -1.409 RESID 340 (I): 3.653 -0.415 1.001 -0.233 1.543 0.541 RESID 342 (P): ----- ----- ----- -1.209 0.354 ----- RESID 343 (L): 1.093 -0.149 -0.737 -1.218 0.248 -0.460 RESID 344 (H): ----- 0.024 ----- -1.459 0.822 ----- RESID 345 (D): -2.047 -0.026 -1.284 -2.066 2.083 -0.693 RESID 346 (V): 1.318 -0.643 0.564 2.397 -0.711 0.423 RESID 347 (P): ----- -0.273 ----- 0.211 -0.419 ----- RESID 348 (K): 0.515 0.123 -1.395 -1.519 0.348 0.126 RESID 349 (G): 1.210 ----- 3.167 0.354 ----- 0.276 RESID 350 (D): 1.225 -0.053 -2.509 0.292 -0.419 -0.043 RESID 351 (W): 4.551 -0.517 -0.173 3.256 -1.252 0.591 RESID 352 (R): -0.254 0.289 -1.741 -2.155 0.656 -1.310 RESID 353 (C): 2.825 -0.971 -2.265 -0.425 3.702 0.223 RESID 354 (P): ----- ----- ----- -0.185 0.453 ----- RESID 355 (K): 3.168 -0.136 1.178 0.787 1.293 -0.584 RESID 356 (C): 8.002 -0.594 2.399 4.928 2.512 0.763 RESID 357 (L): -2.815 -0.168 -0.040 -0.713 0.040 0.489 RESID 358 (A): 0.502 0.062 -0.100 -0.733 0.165 -0.436 RESID 359 (Q): -0.182 0.051 1.855 -0.650 0.084 -0.395 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 48 Average Difference: -1.084 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 45 Average Difference: 0.155 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.910 ppm Count: 48 Average Difference: -0.107 +/- 1.927 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 52 Average Difference: -0.109 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 48 Average Difference: -0.646 +/- 1.745 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 48 Average Difference: -0.099 +/- 0.670 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.569 -2.390 RESID 307 (V): HA 3.991 3.991 3.907 0.084 RESID 307 (V): C 177.476 177.476 176.093 1.383 RESID 307 (V): CA 62.065 62.065 63.931 -1.866 RESID 307 (V): CB 32.788 32.788 32.108 0.680 RESID 307 (V): H 7.872 7.872 7.916 -0.044 RESID 308 (D): N 123.079 123.079 114.711 8.368 RESID 308 (D): HA 4.404 4.404 4.387 0.017 RESID 308 (D): C 175.590 175.590 175.858 -0.268 RESID 308 (D): CA 54.414 54.414 54.626 -0.212 RESID 308 (D): CB 41.163 41.163 39.772 1.391 RESID 308 (D): H 8.107 8.107 8.298 -0.191 RESID 309 (L): N 121.827 121.827 117.067 4.760 RESID 309 (L): HA 4.122 4.122 4.022 0.100 RESID 309 (L): C 175.120 175.120 175.800 -0.680 RESID 309 (L): CA 54.941 54.941 56.468 -1.527 RESID 309 (L): CB 42.747 42.747 42.559 0.188 RESID 309 (L): H 7.782 7.782 7.714 0.068 RESID 310 (Y): N 121.643 121.643 117.677 3.966 RESID 310 (Y): HA 4.488 4.488 4.600 -0.112 RESID 310 (Y): C 176.521 176.521 174.347 2.174 RESID 310 (Y): CA 57.274 57.274 57.524 -0.250 RESID 310 (Y): CB 38.499 38.499 39.479 -0.980 RESID 310 (Y): H 7.972 7.972 7.724 0.248 RESID 311 (V): N 116.085 116.085 116.614 -0.529 RESID 311 (V): HA 3.942 3.942 4.573 -0.631 RESID 311 (V): C 174.625 174.625 174.219 0.406 RESID 311 (V): CA 59.412 59.412 59.315 0.097 RESID 311 (V): CB 35.267 35.267 35.477 -0.210 RESID 311 (V): H 7.770 7.770 8.058 -0.288 RESID 312 (C): N 125.869 125.869 121.465 4.404 RESID 312 (C): HA 3.687 3.687 4.355 -0.668 RESID 312 (C): C 173.885 173.885 176.296 -2.411 RESID 312 (C): CA 58.177 58.177 58.755 -0.578 RESID 312 (C): CB 31.625 31.625 25.292 6.333 RESID 312 (C): H 7.352 7.352 8.520 -1.168 RESID 313 (L): N 131.350 131.350 128.029 3.321 RESID 313 (L): HA 3.837 3.837 3.881 -0.044 RESID 313 (L): C 177.490 177.490 177.887 -0.397 RESID 313 (L): CA 57.097 57.097 57.571 -0.473 RESID 313 (L): CB 42.940 42.940 41.702 1.238 RESID 313 (L): H 8.618 8.618 8.280 0.338 RESID 314 (L): N 118.835 118.835 117.332 1.503 RESID 314 (L): HA 4.379 4.379 4.072 0.307 RESID 314 (L): C 178.028 178.028 177.770 0.258 RESID 314 (L): CA 56.444 56.444 56.773 -0.329 RESID 314 (L): CB 42.651 42.651 41.850 0.801 RESID 314 (L): H 8.416 8.416 7.872 0.544 RESID 315 (C): N 117.699 117.699 113.853 3.846 RESID 315 (C): HA 4.987 4.987 4.823 0.164 RESID 315 (C): C 178.187 178.187 175.556 2.631 RESID 315 (C): CA 58.518 58.518 58.953 -0.435 RESID 315 (C): CB 31.441 31.441 30.427 1.014 RESID 315 (C): H 8.083 8.083 7.672 0.411 RESID 316 (G): N 113.759 113.759 109.877 3.882 RESID 316 (G): C 177.322 177.322 173.511 3.811 RESID 316 (G): CA 46.379 46.379 45.180 1.199 RESID 316 (G): H 7.964 7.964 8.533 -0.569 RESID 317 (S): N 116.224 116.224 115.589 0.635 RESID 317 (S): HA 4.799 4.799 4.793 0.006 RESID 317 (S): C 173.213 173.213 174.457 -1.244 RESID 317 (S): CA 56.714 56.714 57.616 -0.902 RESID 317 (S): CB 65.016 65.016 65.646 -0.630 RESID 317 (S): H 8.396 8.396 7.733 0.663 RESID 318 (G): N 115.779 115.779 110.138 5.641 RESID 318 (G): C 175.280 175.280 175.459 -0.179 RESID 318 (G): CA 44.964 44.964 45.733 -0.769 RESID 318 (G): H 8.995 8.995 8.964 0.031 RESID 319 (N): N 117.359 117.359 119.480 -2.121 RESID 319 (N): HA 4.755 4.755 4.435 0.320 RESID 319 (N): C 174.299 174.299 175.595 -1.296 RESID 319 (N): CA 52.580 52.580 55.604 -3.024 RESID 319 (N): CB 38.665 38.665 37.392 1.273 RESID 319 (N): H 8.100 8.100 8.656 -0.556 RESID 320 (D): N 117.365 117.365 119.693 -2.328 RESID 320 (D): HA 4.273 4.273 4.438 -0.165 RESID 320 (D): C 173.489 173.489 177.940 -4.451 RESID 320 (D): CA 55.882 55.882 55.398 0.484 RESID 320 (D): CB 40.111 40.111 39.335 0.776 RESID 320 (D): H 9.018 9.018 8.553 0.465 RESID 321 (E): N 117.886 117.886 120.966 -3.080 RESID 321 (E): HA 3.803 3.803 3.961 -0.158 RESID 321 (E): C 177.041 177.041 178.717 -1.676 RESID 321 (E): CA 59.903 59.903 59.193 0.710 RESID 321 (E): CB 28.634 28.634 29.469 -0.835 RESID 321 (E): H 9.270 9.270 8.542 0.728 RESID 322 (D): N 118.832 118.832 119.837 -1.005 RESID 322 (D): HA 4.357 4.357 4.453 -0.096 RESID 322 (D): C 178.105 178.105 177.654 0.451 RESID 322 (D): CA 55.433 55.433 56.753 -1.320 RESID 322 (D): CB 39.282 39.282 40.754 -1.472 RESID 322 (D): H 8.963 8.963 7.687 1.276 RESID 323 (R): N 119.537 119.537 116.534 3.003 RESID 323 (R): HA 4.305 4.305 4.533 -0.228 RESID 323 (R): C 176.878 176.878 175.022 1.856 RESID 323 (R): CA 54.828 54.828 55.117 -0.289 RESID 323 (R): CB 30.492 30.492 31.188 -0.696 RESID 323 (R): H 8.036 8.036 7.928 0.108 RESID 324 (L): N 122.512 122.512 122.843 -0.331 RESID 324 (L): HA 4.128 4.128 4.607 -0.479 RESID 324 (L): C 173.644 173.644 175.452 -1.808 RESID 324 (L): CA 54.516 54.516 54.434 0.082 RESID 324 (L): CB 43.186 43.186 43.185 0.001 RESID 324 (L): H 7.184 7.184 7.302 -0.118 RESID 325 (L): N 127.850 127.850 127.817 0.033 RESID 325 (L): HA 4.085 4.085 3.941 0.144 RESID 325 (L): C 174.639 174.639 175.308 -0.669 RESID 325 (L): CA 53.501 53.501 52.832 0.669 RESID 325 (L): CB 42.882 42.882 42.419 0.463 RESID 325 (L): H 8.663 8.663 8.756 -0.093 RESID 326 (L): N 123.988 123.988 119.108 4.880 RESID 326 (L): C 175.138 175.138 176.191 -1.053 RESID 326 (L): CA 53.510 53.510 53.414 0.096 RESID 326 (L): CB 43.439 43.439 42.427 1.012 RESID 326 (L): H 8.139 8.139 7.835 0.304 RESID 327 (C): N 129.096 129.096 123.997 5.099 RESID 327 (C): HA 4.669 4.669 5.211 -0.542 RESID 327 (C): C 176.283 176.283 176.053 0.230 RESID 327 (C): CA 60.241 60.241 57.802 2.439 RESID 327 (C): CB 30.977 30.977 27.834 3.143 RESID 327 (C): H 8.955 8.955 8.354 0.601 RESID 328 (D): N 130.207 130.207 129.105 1.102 RESID 328 (D): HA 4.548 4.548 4.437 0.111 RESID 328 (D): C 176.845 176.845 177.505 -0.660 RESID 328 (D): CA 56.716 56.716 56.515 0.201 RESID 328 (D): CB 41.709 41.709 40.798 0.911 RESID 328 (D): H 9.120 9.120 8.498 0.622 RESID 329 (G): N 113.572 113.572 106.757 6.815 RESID 329 (G): C 176.990 176.990 174.612 2.378 RESID 329 (G): CA 46.091 46.091 46.067 0.024 RESID 329 (G): H 9.925 9.925 8.455 1.470 RESID 330 (C): N 120.909 120.909 116.843 4.066 RESID 330 (C): HA 4.750 4.750 4.655 0.095 RESID 330 (C): C 174.598 174.598 173.069 1.529 RESID 330 (C): CA 58.591 58.591 57.076 1.515 RESID 330 (C): CB 32.793 32.793 29.760 3.033 RESID 330 (C): H 7.754 7.754 7.701 0.053 RESID 331 (D): N 119.370 119.370 123.251 -3.881 RESID 331 (D): HA 4.630 4.630 4.537 0.093 RESID 331 (D): C 175.019 175.019 175.001 0.018 RESID 331 (D): CA 56.240 56.240 55.156 1.084 RESID 331 (D): CB 41.098 41.098 39.844 1.254 RESID 331 (D): H 8.124 8.124 8.555 -0.431 RESID 332 (D): N 123.056 123.056 125.171 -2.115 RESID 332 (D): HA 4.784 4.784 4.787 -0.003 RESID 332 (D): C 174.899 174.899 174.373 0.526 RESID 332 (D): CA 55.577 55.577 53.297 2.280 RESID 332 (D): CB 42.723 42.723 44.479 -1.756 RESID 332 (D): H 8.655 8.655 8.346 0.309 RESID 333 (S): N 114.384 114.384 119.636 -5.252 RESID 333 (S): HA 5.805 5.805 5.317 0.488 RESID 333 (S): C 175.056 175.056 173.237 1.819 RESID 333 (S): CA 56.956 56.956 56.471 0.485 RESID 333 (S): CB 65.816 65.816 65.872 -0.056 RESID 333 (S): H 8.048 8.048 8.454 -0.406 RESID 334 (Y): N 119.063 119.063 117.333 1.730 RESID 334 (Y): HA 5.348 5.348 4.732 0.616 RESID 334 (Y): C 172.769 172.769 173.852 -1.083 RESID 334 (Y): CA 56.301 56.301 55.596 0.705 RESID 334 (Y): CB 44.519 44.519 39.971 4.548 RESID 334 (Y): H 8.524 8.524 7.586 0.938 RESID 335 (H): N 122.478 122.478 119.121 3.357 RESID 335 (H): HA 5.073 5.073 5.188 -0.115 RESID 335 (H): C 176.248 176.248 177.222 -0.974 RESID 335 (H): CA 57.819 57.819 54.408 3.411 RESID 335 (H): CB 30.751 30.751 31.110 -0.359 RESID 335 (H): H 9.094 9.094 8.505 0.589 RESID 336 (T): N 113.249 113.249 114.313 -1.064 RESID 336 (T): HA 3.540 3.540 4.179 -0.639 RESID 336 (T): C 178.618 178.618 174.843 3.775 RESID 336 (T): CA 64.925 64.925 65.203 -0.278 RESID 336 (T): CB 66.144 66.144 69.149 -3.005 RESID 336 (T): H 8.774 8.774 8.250 0.524 RESID 337 (F): N 111.508 111.508 113.963 -2.455 RESID 337 (F): HA 4.614 4.614 5.496 -0.882 RESID 337 (F): C 176.411 176.411 174.687 1.724 RESID 337 (F): CA 56.120 56.120 55.993 0.127 RESID 337 (F): CB 37.613 37.613 38.526 -0.913 RESID 337 (F): H 6.404 6.404 7.373 -0.969 RESID 338 (C): N 123.999 123.999 119.185 4.814 RESID 338 (C): HA 4.333 4.333 4.251 0.082 RESID 338 (C): C 176.704 176.704 176.286 0.418 RESID 338 (C): CA 61.911 61.911 61.556 0.355 RESID 338 (C): CB 31.093 31.093 27.718 3.375 RESID 338 (C): H 7.242 7.242 7.448 -0.206 RESID 339 (L): N 119.805 119.805 121.111 -1.306 RESID 339 (L): HA 3.905 3.905 4.148 -0.243 RESID 339 (L): C 174.380 174.380 176.482 -2.102 RESID 339 (L): CA 55.500 55.500 56.993 -1.493 RESID 339 (L): CB 44.091 44.091 42.504 1.587 RESID 339 (L): H 6.373 6.373 7.521 -1.148 RESID 340 (I): N 118.573 118.573 110.994 7.579 RESID 340 (I): HA 4.187 4.187 4.641 -0.454 RESID 340 (I): C 175.079 175.079 174.180 0.899 RESID 340 (I): CA 57.800 57.800 57.896 -0.096 RESID 340 (I): CB 40.240 40.240 39.588 0.652 RESID 340 (I): H 7.902 7.902 7.468 0.434 RESID 342 (P): CA 62.879 62.879 64.686 -1.807 RESID 342 (P): CB 32.179 32.179 32.212 -0.032 RESID 343 (L): N 120.513 120.513 115.161 5.352 RESID 343 (L): HA 4.409 4.409 4.817 -0.408 RESID 343 (L): C 177.584 177.584 175.400 2.184 RESID 343 (L): CA 53.509 53.509 55.348 -1.839 RESID 343 (L): CB 43.383 43.383 43.997 -0.614 RESID 343 (L): H 7.545 7.545 8.428 -0.883 RESID 344 (H): HA 4.348 4.348 4.729 -0.381 RESID 344 (H): CA 57.627 57.627 55.032 2.595 RESID 344 (H): CB 30.363 30.363 31.569 -1.206 RESID 345 (D): N 117.422 117.422 123.598 -6.176 RESID 345 (D): HA 4.740 4.740 4.650 0.090 RESID 345 (D): C 174.506 174.506 175.665 -1.159 RESID 345 (D): CA 52.254 52.254 53.908 -1.654 RESID 345 (D): CB 43.198 43.198 39.974 3.224 RESID 345 (D): H 7.611 7.611 8.579 -0.968 RESID 346 (V): N 123.018 123.018 124.140 -1.122 RESID 346 (V): HA 3.820 3.820 4.621 -0.801 RESID 346 (V): C 174.750 174.750 174.383 0.367 RESID 346 (V): CA 60.735 60.735 58.031 2.704 RESID 346 (V): CB 32.284 32.284 32.874 -0.590 RESID 346 (V): H 8.531 8.531 7.784 0.747 RESID 347 (P): HA 4.345 4.345 4.727 -0.382 RESID 347 (P): CA 62.910 62.910 63.156 -0.246 RESID 347 (P): CB 32.179 32.179 32.357 -0.178 RESID 348 (K): N 122.040 122.040 121.738 0.302 RESID 348 (K): HA 4.265 4.265 4.374 -0.109 RESID 348 (K): C 176.355 176.355 176.215 0.140 RESID 348 (K): CA 55.928 55.928 55.092 0.836 RESID 348 (K): CB 32.714 32.714 34.839 -2.125 RESID 348 (K): H 8.483 8.483 8.200 0.283 RESID 349 (G): N 110.439 110.439 108.581 1.858 RESID 349 (G): C 177.224 177.224 173.485 3.739 RESID 349 (G): CA 44.732 44.732 44.524 0.208 RESID 349 (G): H 8.103 8.103 8.104 -0.001 RESID 350 (D): N 121.630 121.630 121.663 -0.033 RESID 350 (D): HA 4.542 4.542 4.265 0.277 RESID 350 (D): C 172.943 172.943 175.708 -2.765 RESID 350 (D): CA 54.611 54.611 53.457 1.154 RESID 350 (D): CB 41.333 41.333 40.948 0.385 RESID 350 (D): H 8.253 8.253 8.115 0.138 RESID 351 (W): N 126.420 126.420 123.625 2.795 RESID 351 (W): HA 4.336 4.336 4.614 -0.278 RESID 351 (W): C 175.474 175.474 175.920 -0.446 RESID 351 (W): CA 60.012 60.012 57.328 2.684 RESID 351 (W): CB 30.379 30.379 29.819 0.560 RESID 351 (W): H 9.050 9.050 8.146 0.904 RESID 352 (R): N 125.212 125.212 122.462 2.750 RESID 352 (R): HA 4.915 4.915 4.810 0.105 RESID 352 (R): C 173.419 173.419 175.489 -2.070 RESID 352 (R): CA 52.612 52.612 54.551 -1.940 RESID 352 (R): CB 33.712 33.712 34.237 -0.525 RESID 352 (R): H 6.581 6.581 8.431 -1.850 RESID 353 (C): N 126.478 126.478 123.399 3.079 RESID 353 (C): HA 3.573 3.573 4.497 -0.924 RESID 353 (C): C 173.614 173.614 175.532 -1.918 RESID 353 (C): CA 56.747 56.747 58.264 -1.517 RESID 353 (C): CB 29.965 29.965 26.273 3.692 RESID 353 (C): H 8.982 8.982 8.738 0.244 RESID 354 (P): CA 65.437 65.437 65.412 0.025 RESID 354 (P): CB 32.226 32.226 31.692 0.534 RESID 355 (K): N 119.965 119.965 115.777 4.188 RESID 355 (K): HA 4.006 4.006 4.176 -0.170 RESID 355 (K): C 179.592 179.592 178.386 1.206 RESID 355 (K): CA 59.630 59.630 58.907 0.723 RESID 355 (K): CB 32.384 32.384 31.221 1.163 RESID 355 (K): H 7.800 7.800 8.288 -0.488 RESID 356 (C): N 125.452 125.452 119.058 6.394 RESID 356 (C): HA 3.771 3.771 4.313 -0.542 RESID 356 (C): C 179.399 179.399 177.594 1.805 RESID 356 (C): CA 65.376 65.376 61.960 3.416 RESID 356 (C): CB 28.206 28.206 25.683 2.523 RESID 356 (C): H 8.513 8.513 7.855 0.658 RESID 357 (L): N 120.480 120.480 123.017 -2.537 RESID 357 (L): HA 3.869 3.869 4.012 -0.143 RESID 357 (L): C 179.011 179.011 178.136 0.875 RESID 357 (L): CA 56.974 56.974 57.844 -0.870 RESID 357 (L): CB 41.807 41.807 41.683 0.124 RESID 357 (L): H 8.181 8.181 8.474 -0.293 RESID 358 (A): N 121.422 121.422 120.996 0.426 RESID 358 (A): HA 4.098 4.098 4.024 0.074 RESID 358 (A): C 178.803 178.803 178.881 -0.078 RESID 358 (A): CA 53.684 53.684 54.303 -0.619 RESID 358 (A): CB 18.262 18.262 18.189 0.073 RESID 358 (A): H 7.422 7.422 7.730 -0.308 RESID 359 (Q): N 117.550 117.550 117.980 -0.430 RESID 359 (Q): HA 4.110 4.110 4.056 0.054 RESID 359 (Q): C 178.826 178.826 176.852 1.974 RESID 359 (Q): CA 56.722 56.722 57.345 -0.623 RESID 359 (Q): CB 29.099 29.099 28.904 0.195 RESID 359 (Q): H 7.545 7.545 8.009 -0.464 N HA C CA CB H RESID 308 (D): 8.368 0.017 -0.268 -0.212 1.391 -0.191 RESID 309 (L): 4.760 0.100 -0.680 -1.527 0.188 0.068 RESID 310 (Y): 3.966 -0.112 2.174 -0.250 -0.980 0.248 RESID 311 (V): -0.529 -0.631 0.406 0.097 -0.210 -0.288 RESID 312 (C): 4.404 -0.668 -2.411 -0.578 6.333 -1.168 RESID 313 (L): 3.321 -0.044 -0.397 -0.473 1.238 0.338 RESID 314 (L): 1.503 0.307 0.258 -0.329 0.801 0.544 RESID 315 (C): 3.846 0.164 2.631 -0.435 1.014 0.411 RESID 316 (G): 3.882 ----- 3.811 1.199 ----- -0.569 RESID 317 (S): 0.635 0.006 -1.244 -0.902 -0.630 0.663 RESID 318 (G): 5.641 ----- -0.179 -0.769 ----- 0.031 RESID 319 (N): -2.121 0.320 -1.296 -3.024 1.273 -0.556 RESID 320 (D): -2.328 -0.165 -4.451 0.484 0.776 0.465 RESID 321 (E): -3.080 -0.158 -1.676 0.710 -0.835 0.728 RESID 322 (D): -1.005 -0.096 0.451 -1.320 -1.472 1.276 RESID 323 (R): 3.003 -0.228 1.856 -0.289 -0.696 0.108 RESID 324 (L): -0.331 -0.479 -1.808 0.082 0.001 -0.118 RESID 325 (L): 0.033 0.144 -0.669 0.669 0.463 -0.093 RESID 326 (L): 4.880 ----- -1.053 0.096 1.012 0.304 RESID 327 (C): 5.099 -0.542 0.230 2.439 3.143 0.601 RESID 328 (D): 1.102 0.111 -0.660 0.201 0.911 0.622 RESID 329 (G): 6.815 ----- 2.378 0.024 ----- 1.470 RESID 330 (C): 4.066 0.095 1.529 1.515 3.033 0.053 RESID 331 (D): -3.881 0.093 0.018 1.084 1.254 -0.431 RESID 332 (D): -2.115 -0.003 0.526 2.280 -1.756 0.309 RESID 333 (S): -5.252 0.488 1.819 0.485 -0.056 -0.406 RESID 334 (Y): 1.730 0.616 -1.083 0.705 4.548 0.938 RESID 335 (H): 3.357 -0.115 -0.974 3.411 -0.359 0.589 RESID 336 (T): -1.064 -0.639 3.775 -0.278 -3.005 0.524 RESID 337 (F): -2.455 -0.882 1.724 0.127 -0.913 -0.969 RESID 338 (C): 4.814 0.082 0.418 0.355 3.375 -0.206 RESID 339 (L): -1.306 -0.243 -2.102 -1.493 1.587 -1.148 RESID 340 (I): 7.579 -0.454 0.899 -0.096 0.652 0.434 RESID 342 (P): ----- ----- ----- -1.807 -0.032 ----- RESID 343 (L): 5.352 -0.408 2.184 -1.839 -0.614 -0.883 RESID 344 (H): ----- -0.381 ----- 2.595 -1.206 ----- RESID 345 (D): -6.176 0.090 -1.159 -1.654 3.224 -0.968 RESID 346 (V): -1.122 -0.801 0.367 2.704 -0.590 0.747 RESID 347 (P): ----- -0.382 ----- -0.246 -0.178 ----- RESID 348 (K): 0.302 -0.109 0.140 0.836 -2.125 0.283 RESID 349 (G): 1.858 ----- 3.739 0.208 ----- -0.001 RESID 350 (D): -0.033 0.277 -2.765 1.154 0.385 0.138 RESID 351 (W): 2.795 -0.278 -0.446 2.684 0.560 0.904 RESID 352 (R): 2.750 0.105 -2.070 -1.940 -0.525 -1.850 RESID 353 (C): 3.079 -0.924 -1.918 -1.517 3.692 0.244 RESID 354 (P): ----- ----- ----- 0.025 0.534 ----- RESID 355 (K): 4.188 -0.170 1.206 0.723 1.163 -0.488 RESID 356 (C): 6.394 -0.542 1.805 3.416 2.523 0.658 RESID 357 (L): -2.537 -0.143 0.875 -0.870 0.124 -0.293 RESID 358 (A): 0.426 0.074 -0.078 -0.619 0.073 -0.308 RESID 359 (Q): -0.430 0.054 1.974 -0.623 0.195 -0.464 DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 48 Average Difference: -1.496 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 45 Average Difference: 0.142 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.776 ppm Count: 48 Average Difference: -0.191 +/- 1.784 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 52 Average Difference: -0.103 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.843 ppm Count: 48 Average Difference: -0.624 +/- 1.753 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 48 Average Difference: -0.047 +/- 0.663 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 117.345 0.834 RESID 307 (V): HA 3.991 3.991 4.049 -0.058 RESID 307 (V): C 177.476 177.476 175.566 1.910 RESID 307 (V): CA 62.065 62.065 63.516 -1.451 RESID 307 (V): CB 32.788 32.788 32.171 0.617 RESID 307 (V): H 7.872 7.872 8.233 -0.361 RESID 308 (D): N 123.079 123.079 121.086 1.993 RESID 308 (D): HA 4.404 4.404 4.679 -0.275 RESID 308 (D): C 175.590 175.590 175.259 0.331 RESID 308 (D): CA 54.414 54.414 54.223 0.191 RESID 308 (D): CB 41.163 41.163 40.961 0.202 RESID 308 (D): H 8.107 8.107 7.983 0.124 RESID 309 (L): N 121.827 121.827 122.164 -0.337 RESID 309 (L): HA 4.122 4.122 4.702 -0.580 RESID 309 (L): C 175.120 175.120 174.875 0.245 RESID 309 (L): CA 54.941 54.941 54.766 0.175 RESID 309 (L): CB 42.747 42.747 41.259 1.488 RESID 309 (L): H 7.782 7.782 8.051 -0.269 RESID 310 (Y): N 121.643 121.643 123.508 -1.865 RESID 310 (Y): HA 4.488 4.488 4.831 -0.343 RESID 310 (Y): C 176.521 176.521 175.038 1.483 RESID 310 (Y): CA 57.274 57.274 58.086 -0.812 RESID 310 (Y): CB 38.499 38.499 41.126 -2.627 RESID 310 (Y): H 7.972 7.972 8.262 -0.290 RESID 311 (V): N 116.085 116.085 117.479 -1.394 RESID 311 (V): HA 3.942 3.942 4.771 -0.829 RESID 311 (V): C 174.625 174.625 174.320 0.305 RESID 311 (V): CA 59.412 59.412 59.371 0.041 RESID 311 (V): CB 35.267 35.267 35.525 -0.258 RESID 311 (V): H 7.770 7.770 8.187 -0.417 RESID 312 (C): N 125.869 125.869 120.892 4.977 RESID 312 (C): HA 3.687 3.687 4.309 -0.622 RESID 312 (C): C 173.885 173.885 175.963 -2.078 RESID 312 (C): CA 58.177 58.177 58.967 -0.790 RESID 312 (C): CB 31.625 31.625 25.852 5.773 RESID 312 (C): H 7.352 7.352 8.477 -1.125 RESID 313 (L): N 131.350 131.350 128.895 2.455 RESID 313 (L): HA 3.837 3.837 3.989 -0.152 RESID 313 (L): C 177.490 177.490 177.134 0.356 RESID 313 (L): CA 57.097 57.097 57.740 -0.644 RESID 313 (L): CB 42.940 42.940 42.205 0.735 RESID 313 (L): H 8.618 8.618 8.317 0.301 RESID 314 (L): N 118.835 118.835 117.392 1.443 RESID 314 (L): HA 4.379 4.379 4.032 0.347 RESID 314 (L): C 178.028 178.028 177.722 0.306 RESID 314 (L): CA 56.444 56.444 56.735 -0.291 RESID 314 (L): CB 42.651 42.651 41.720 0.931 RESID 314 (L): H 8.416 8.416 7.928 0.488 RESID 315 (C): N 117.699 117.699 114.888 2.811 RESID 315 (C): HA 4.987 4.987 4.791 0.196 RESID 315 (C): C 178.187 178.187 175.881 2.306 RESID 315 (C): CA 58.518 58.518 59.593 -1.075 RESID 315 (C): CB 31.441 31.441 30.827 0.614 RESID 315 (C): H 8.083 8.083 7.661 0.422 RESID 316 (G): N 113.759 113.759 108.977 4.782 RESID 316 (G): C 177.322 177.322 173.851 3.471 RESID 316 (G): CA 46.379 46.379 45.249 1.130 RESID 316 (G): H 7.964 7.964 8.746 -0.782 RESID 317 (S): N 116.224 116.224 116.197 0.027 RESID 317 (S): HA 4.799 4.799 4.644 0.155 RESID 317 (S): C 173.213 173.213 174.886 -1.673 RESID 317 (S): CA 56.714 56.714 57.317 -0.603 RESID 317 (S): CB 65.016 65.016 64.674 0.342 RESID 317 (S): H 8.396 8.396 7.785 0.611 RESID 318 (G): N 115.779 115.779 108.371 7.408 RESID 318 (G): C 175.280 175.280 176.575 -1.295 RESID 318 (G): CA 44.964 44.964 45.710 -0.746 RESID 318 (G): H 8.995 8.995 8.620 0.375 RESID 319 (N): N 117.359 117.359 121.078 -3.719 RESID 319 (N): HA 4.755 4.755 4.484 0.271 RESID 319 (N): C 174.299 174.299 176.767 -2.468 RESID 319 (N): CA 52.580 52.580 55.914 -3.334 RESID 319 (N): CB 38.665 38.665 38.410 0.255 RESID 319 (N): H 8.100 8.100 8.646 -0.546 RESID 320 (D): N 117.365 117.365 119.400 -2.035 RESID 320 (D): HA 4.273 4.273 4.454 -0.181 RESID 320 (D): C 173.489 173.489 177.853 -4.364 RESID 320 (D): CA 55.882 55.882 55.776 0.106 RESID 320 (D): CB 40.111 40.111 40.098 0.013 RESID 320 (D): H 9.018 9.018 8.162 0.856 RESID 321 (E): N 117.886 117.886 120.711 -2.825 RESID 321 (E): HA 3.803 3.803 4.028 -0.225 RESID 321 (E): C 177.041 177.041 178.680 -1.639 RESID 321 (E): CA 59.903 59.903 59.089 0.814 RESID 321 (E): CB 28.634 28.634 29.526 -0.892 RESID 321 (E): H 9.270 9.270 8.496 0.774 RESID 322 (D): N 118.832 118.832 120.129 -1.297 RESID 322 (D): HA 4.357 4.357 4.516 -0.159 RESID 322 (D): C 178.105 178.105 177.715 0.390 RESID 322 (D): CA 55.433 55.433 56.602 -1.169 RESID 322 (D): CB 39.282 39.282 40.912 -1.630 RESID 322 (D): H 8.963 8.963 7.752 1.211 RESID 323 (R): N 119.537 119.537 116.180 3.357 RESID 323 (R): HA 4.305 4.305 4.529 -0.224 RESID 323 (R): C 176.878 176.878 174.833 2.045 RESID 323 (R): CA 54.828 54.828 54.755 0.073 RESID 323 (R): CB 30.492 30.492 31.101 -0.609 RESID 323 (R): H 8.036 8.036 7.818 0.218 RESID 324 (L): N 122.512 122.512 122.376 0.136 RESID 324 (L): HA 4.128 4.128 4.315 -0.187 RESID 324 (L): C 173.644 173.644 175.526 -1.882 RESID 324 (L): CA 54.516 54.516 54.749 -0.233 RESID 324 (L): CB 43.186 43.186 42.642 0.544 RESID 324 (L): H 7.184 7.184 7.372 -0.188 RESID 325 (L): N 127.850 127.850 129.065 -1.215 RESID 325 (L): HA 4.085 4.085 4.562 -0.477 RESID 325 (L): C 174.639 174.639 174.683 -0.044 RESID 325 (L): CA 53.501 53.501 53.532 -0.031 RESID 325 (L): CB 42.882 42.882 44.677 -1.795 RESID 325 (L): H 8.663 8.663 8.489 0.174 RESID 326 (L): N 123.988 123.988 126.443 -2.455 RESID 326 (L): C 175.138 175.138 175.359 -0.221 RESID 326 (L): CA 53.510 53.510 53.781 -0.271 RESID 326 (L): CB 43.439 43.439 43.621 -0.182 RESID 326 (L): H 8.139 8.139 8.029 0.110 RESID 327 (C): N 129.096 129.096 127.953 1.143 RESID 327 (C): HA 4.669 4.669 4.879 -0.210 RESID 327 (C): C 176.283 176.283 175.850 0.433 RESID 327 (C): CA 60.241 60.241 58.276 1.965 RESID 327 (C): CB 30.977 30.977 27.049 3.928 RESID 327 (C): H 8.955 8.955 8.331 0.624 RESID 328 (D): N 130.207 130.207 129.057 1.150 RESID 328 (D): HA 4.548 4.548 4.439 0.109 RESID 328 (D): C 176.845 176.845 177.616 -0.771 RESID 328 (D): CA 56.716 56.716 56.549 0.167 RESID 328 (D): CB 41.709 41.709 40.810 0.899 RESID 328 (D): H 9.120 9.120 8.808 0.312 RESID 329 (G): N 113.572 113.572 106.831 6.741 RESID 329 (G): C 176.990 176.990 174.400 2.590 RESID 329 (G): CA 46.091 46.091 45.897 0.194 RESID 329 (G): H 9.925 9.925 8.265 1.660 RESID 330 (C): N 120.909 120.909 116.141 4.768 RESID 330 (C): HA 4.750 4.750 4.668 0.082 RESID 330 (C): C 174.598 174.598 172.755 1.843 RESID 330 (C): CA 58.591 58.591 57.021 1.570 RESID 330 (C): CB 32.793 32.793 29.554 3.239 RESID 330 (C): H 7.754 7.754 7.645 0.109 RESID 331 (D): N 119.370 119.370 122.701 -3.331 RESID 331 (D): HA 4.630 4.630 4.424 0.206 RESID 331 (D): C 175.019 175.019 175.060 -0.041 RESID 331 (D): CA 56.240 56.240 55.303 0.937 RESID 331 (D): CB 41.098 41.098 39.763 1.335 RESID 331 (D): H 8.124 8.124 8.473 -0.349 RESID 332 (D): N 123.056 123.056 124.891 -1.835 RESID 332 (D): HA 4.784 4.784 4.836 -0.052 RESID 332 (D): C 174.899 174.899 174.431 0.468 RESID 332 (D): CA 55.577 55.577 53.415 2.162 RESID 332 (D): CB 42.723 42.723 43.997 -1.274 RESID 332 (D): H 8.655 8.655 8.072 0.583 RESID 333 (S): N 114.384 114.384 120.992 -6.608 RESID 333 (S): HA 5.805 5.805 5.179 0.626 RESID 333 (S): C 175.056 175.056 173.084 1.972 RESID 333 (S): CA 56.956 56.956 57.085 -0.129 RESID 333 (S): CB 65.816 65.816 65.367 0.449 RESID 333 (S): H 8.048 8.048 8.499 -0.451 RESID 334 (Y): N 119.063 119.063 118.641 0.422 RESID 334 (Y): HA 5.348 5.348 4.696 0.652 RESID 334 (Y): C 172.769 172.769 174.110 -1.341 RESID 334 (Y): CA 56.301 56.301 55.472 0.829 RESID 334 (Y): CB 44.519 44.519 39.802 4.717 RESID 334 (Y): H 8.524 8.524 7.900 0.624 RESID 335 (H): N 122.478 122.478 121.165 1.313 RESID 335 (H): HA 5.073 5.073 4.638 0.435 RESID 335 (H): C 176.248 176.248 177.572 -1.324 RESID 335 (H): CA 57.819 57.819 55.869 1.950 RESID 335 (H): CB 30.751 30.751 29.938 0.813 RESID 335 (H): H 9.094 9.094 8.330 0.764 RESID 336 (T): N 113.249 113.249 115.029 -1.780 RESID 336 (T): HA 3.540 3.540 4.110 -0.570 RESID 336 (T): C 178.618 178.618 174.427 4.191 RESID 336 (T): CA 64.925 64.925 65.457 -0.532 RESID 336 (T): CB 66.144 66.144 68.659 -2.515 RESID 336 (T): H 8.774 8.774 8.424 0.350 RESID 337 (F): N 111.508 111.508 111.719 -0.211 RESID 337 (F): HA 4.614 4.614 5.262 -0.648 RESID 337 (F): C 176.411 176.411 175.334 1.077 RESID 337 (F): CA 56.120 56.120 55.511 0.609 RESID 337 (F): CB 37.613 37.613 38.256 -0.643 RESID 337 (F): H 6.404 6.404 7.026 -0.622 RESID 338 (C): N 123.999 123.999 120.387 3.612 RESID 338 (C): HA 4.333 4.333 4.357 -0.024 RESID 338 (C): C 176.704 176.704 174.640 2.064 RESID 338 (C): CA 61.911 61.911 60.404 1.507 RESID 338 (C): CB 31.093 31.093 27.411 3.682 RESID 338 (C): H 7.242 7.242 7.849 -0.607 RESID 339 (L): N 119.805 119.805 118.018 1.787 RESID 339 (L): HA 3.905 3.905 4.200 -0.295 RESID 339 (L): C 174.380 174.380 174.786 -0.406 RESID 339 (L): CA 55.500 55.500 55.671 -0.171 RESID 339 (L): CB 44.091 44.091 43.181 0.910 RESID 339 (L): H 6.373 6.373 7.446 -1.073 RESID 340 (I): N 118.573 118.573 114.952 3.621 RESID 340 (I): HA 4.187 4.187 4.005 0.181 RESID 340 (I): C 175.079 175.079 174.061 1.018 RESID 340 (I): CA 57.800 57.800 57.427 0.373 RESID 340 (I): CB 40.240 40.240 38.956 1.284 RESID 340 (I): H 7.902 7.902 7.199 0.703 RESID 342 (P): CA 62.879 62.879 64.123 -1.244 RESID 342 (P): CB 32.179 32.179 32.054 0.125 RESID 343 (L): N 120.513 120.513 119.575 0.938 RESID 343 (L): HA 4.409 4.409 4.647 -0.238 RESID 343 (L): C 177.584 177.584 177.794 -0.210 RESID 343 (L): CA 53.509 53.509 54.330 -0.821 RESID 343 (L): CB 43.383 43.383 42.999 0.384 RESID 343 (L): H 7.545 7.545 7.955 -0.410 RESID 344 (H): HA 4.348 4.348 4.304 0.044 RESID 344 (H): CA 57.627 57.627 57.590 0.037 RESID 344 (H): CB 30.363 30.363 30.220 0.144 RESID 345 (D): N 117.422 117.422 119.034 -1.612 RESID 345 (D): HA 4.740 4.740 4.677 0.063 RESID 345 (D): C 174.506 174.506 175.744 -1.238 RESID 345 (D): CA 52.254 52.254 53.791 -1.537 RESID 345 (D): CB 43.198 43.198 40.918 2.280 RESID 345 (D): H 7.611 7.611 8.058 -0.447 RESID 346 (V): N 123.018 123.018 126.943 -3.925 RESID 346 (V): HA 3.820 3.820 4.206 -0.386 RESID 346 (V): C 174.750 174.750 174.639 0.111 RESID 346 (V): CA 60.735 60.735 59.138 1.597 RESID 346 (V): CB 32.284 32.284 31.500 0.784 RESID 346 (V): H 8.531 8.531 8.197 0.334 RESID 347 (P): HA 4.345 4.345 4.572 -0.227 RESID 347 (P): CA 62.910 62.910 62.602 0.308 RESID 347 (P): CB 32.179 32.179 32.539 -0.360 RESID 348 (K): N 122.040 122.040 122.508 -0.468 RESID 348 (K): HA 4.265 4.265 4.126 0.139 RESID 348 (K): C 176.355 176.355 177.329 -0.974 RESID 348 (K): CA 55.928 55.928 57.715 -1.788 RESID 348 (K): CB 32.714 32.714 32.296 0.418 RESID 348 (K): H 8.483 8.483 8.505 -0.022 RESID 349 (G): N 110.439 110.439 109.194 1.245 RESID 349 (G): C 177.224 177.224 173.879 3.345 RESID 349 (G): CA 44.732 44.732 44.358 0.374 RESID 349 (G): H 8.103 8.103 7.813 0.290 RESID 350 (D): N 121.630 121.630 121.300 0.330 RESID 350 (D): HA 4.542 4.542 4.549 -0.007 RESID 350 (D): C 172.943 172.943 175.569 -2.626 RESID 350 (D): CA 54.611 54.611 54.558 0.053 RESID 350 (D): CB 41.333 41.333 41.827 -0.494 RESID 350 (D): H 8.253 8.253 8.391 -0.138 RESID 351 (W): N 126.420 126.420 122.358 4.062 RESID 351 (W): HA 4.336 4.336 4.841 -0.505 RESID 351 (W): C 175.474 175.474 175.666 -0.192 RESID 351 (W): CA 60.012 60.012 57.115 2.897 RESID 351 (W): CB 30.379 30.379 31.319 -0.940 RESID 351 (W): H 9.050 9.050 8.486 0.564 RESID 352 (R): N 125.212 125.212 124.439 0.773 RESID 352 (R): HA 4.915 4.915 4.774 0.141 RESID 352 (R): C 173.419 173.419 175.284 -1.865 RESID 352 (R): CA 52.612 52.612 54.591 -1.979 RESID 352 (R): CB 33.712 33.712 33.190 0.522 RESID 352 (R): H 6.581 6.581 8.032 -1.451 RESID 353 (C): N 126.478 126.478 123.567 2.911 RESID 353 (C): HA 3.573 3.573 4.711 -1.138 RESID 353 (C): C 173.614 173.614 175.970 -2.356 RESID 353 (C): CA 56.747 56.747 57.289 -0.542 RESID 353 (C): CB 29.965 29.965 26.309 3.656 RESID 353 (C): H 8.982 8.982 8.814 0.168 RESID 354 (P): CA 65.437 65.437 65.754 -0.317 RESID 354 (P): CB 32.226 32.226 31.784 0.442 RESID 355 (K): N 119.965 119.965 117.060 2.905 RESID 355 (K): HA 4.006 4.006 4.148 -0.142 RESID 355 (K): C 179.592 179.592 178.425 1.167 RESID 355 (K): CA 59.630 59.630 58.954 0.676 RESID 355 (K): CB 32.384 32.384 31.094 1.290 RESID 355 (K): H 7.800 7.800 8.419 -0.619 RESID 356 (C): N 125.452 125.452 117.403 8.049 RESID 356 (C): HA 3.771 3.771 4.386 -0.615 RESID 356 (C): C 179.399 179.399 177.096 2.303 RESID 356 (C): CA 65.376 65.376 60.509 4.867 RESID 356 (C): CB 28.206 28.206 25.696 2.510 RESID 356 (C): H 8.513 8.513 7.782 0.731 RESID 357 (L): N 120.480 120.480 123.148 -2.668 RESID 357 (L): HA 3.869 3.869 4.046 -0.177 RESID 357 (L): C 179.011 179.011 178.816 0.195 RESID 357 (L): CA 56.974 56.974 57.623 -0.649 RESID 357 (L): CB 41.807 41.807 41.773 0.034 RESID 357 (L): H 8.181 8.181 7.685 0.496 RESID 358 (A): N 121.422 121.422 121.923 -0.501 RESID 358 (A): HA 4.098 4.098 4.046 0.052 RESID 358 (A): C 178.803 178.803 178.934 -0.131 RESID 358 (A): CA 53.684 53.684 54.578 -0.894 RESID 358 (A): CB 18.262 18.262 18.030 0.232 RESID 358 (A): H 7.422 7.422 7.998 -0.576 RESID 359 (Q): N 117.550 117.550 117.731 -0.181 RESID 359 (Q): HA 4.110 4.110 4.068 0.042 RESID 359 (Q): C 178.826 178.826 176.650 2.176 RESID 359 (Q): CA 56.722 56.722 57.527 -0.805 RESID 359 (Q): CB 29.099 29.099 28.798 0.301 RESID 359 (Q): H 7.545 7.545 8.269 -0.724 N HA C CA CB H RESID 308 (D): 1.993 -0.275 0.331 0.191 0.202 0.124 RESID 309 (L): -0.337 -0.580 0.245 0.175 1.488 -0.269 RESID 310 (Y): -1.865 -0.343 1.483 -0.812 -2.627 -0.290 RESID 311 (V): -1.394 -0.829 0.305 0.041 -0.258 -0.417 RESID 312 (C): 4.977 -0.622 -2.078 -0.790 5.773 -1.125 RESID 313 (L): 2.455 -0.152 0.356 -0.644 0.735 0.301 RESID 314 (L): 1.443 0.347 0.306 -0.291 0.931 0.488 RESID 315 (C): 2.811 0.196 2.306 -1.075 0.614 0.422 RESID 316 (G): 4.782 ----- 3.471 1.130 ----- -0.782 RESID 317 (S): 0.027 0.155 -1.673 -0.603 0.342 0.611 RESID 318 (G): 7.408 ----- -1.295 -0.746 ----- 0.375 RESID 319 (N): -3.719 0.271 -2.468 -3.334 0.255 -0.546 RESID 320 (D): -2.035 -0.181 -4.364 0.106 0.013 0.856 RESID 321 (E): -2.825 -0.225 -1.639 0.814 -0.892 0.774 RESID 322 (D): -1.297 -0.159 0.390 -1.169 -1.630 1.211 RESID 323 (R): 3.357 -0.224 2.045 0.073 -0.609 0.218 RESID 324 (L): 0.136 -0.187 -1.882 -0.233 0.544 -0.188 RESID 325 (L): -1.215 -0.477 -0.044 -0.031 -1.795 0.174 RESID 326 (L): -2.455 ----- -0.221 -0.271 -0.182 0.110 RESID 327 (C): 1.143 -0.210 0.433 1.965 3.928 0.624 RESID 328 (D): 1.150 0.109 -0.771 0.167 0.899 0.312 RESID 329 (G): 6.741 ----- 2.590 0.194 ----- 1.660 RESID 330 (C): 4.768 0.082 1.843 1.570 3.239 0.109 RESID 331 (D): -3.331 0.206 -0.041 0.937 1.335 -0.349 RESID 332 (D): -1.835 -0.052 0.468 2.162 -1.274 0.583 RESID 333 (S): -6.608 0.626 1.972 -0.129 0.449 -0.451 RESID 334 (Y): 0.422 0.652 -1.341 0.829 4.717 0.624 RESID 335 (H): 1.313 0.435 -1.324 1.950 0.813 0.764 RESID 336 (T): -1.780 -0.570 4.191 -0.532 -2.515 0.350 RESID 337 (F): -0.211 -0.648 1.077 0.609 -0.643 -0.622 RESID 338 (C): 3.612 -0.024 2.064 1.507 3.682 -0.607 RESID 339 (L): 1.787 -0.295 -0.406 -0.171 0.910 -1.073 RESID 340 (I): 3.621 0.181 1.018 0.373 1.284 0.703 RESID 342 (P): ----- ----- ----- -1.244 0.125 ----- RESID 343 (L): 0.938 -0.238 -0.210 -0.821 0.384 -0.410 RESID 344 (H): ----- 0.044 ----- 0.037 0.144 ----- RESID 345 (D): -1.612 0.063 -1.238 -1.537 2.280 -0.447 RESID 346 (V): -3.925 -0.386 0.111 1.597 0.784 0.334 RESID 347 (P): ----- -0.227 ----- 0.308 -0.360 ----- RESID 348 (K): -0.468 0.139 -0.974 -1.788 0.418 -0.022 RESID 349 (G): 1.245 ----- 3.345 0.374 ----- 0.290 RESID 350 (D): 0.330 -0.007 -2.626 0.053 -0.494 -0.138 RESID 351 (W): 4.062 -0.505 -0.192 2.897 -0.940 0.564 RESID 352 (R): 0.773 0.141 -1.865 -1.979 0.522 -1.451 RESID 353 (C): 2.911 -1.138 -2.356 -0.542 3.656 0.168 RESID 354 (P): ----- ----- ----- -0.317 0.442 ----- RESID 355 (K): 2.905 -0.142 1.167 0.676 1.290 -0.619 RESID 356 (C): 8.049 -0.615 2.303 4.867 2.510 0.731 RESID 357 (L): -2.668 -0.177 0.195 -0.649 0.034 0.496 RESID 358 (A): -0.501 0.052 -0.131 -0.894 0.232 -0.576 RESID 359 (Q): -0.181 0.042 2.176 -0.805 0.301 -0.724 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 48 Average Difference: -0.744 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 45 Average Difference: 0.129 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.780 ppm Count: 48 Average Difference: -0.187 +/- 1.789 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 52 Average Difference: -0.053 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 48 Average Difference: -0.660 +/- 1.706 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 48 Average Difference: -0.052 +/- 0.635 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 117.173 1.006 RESID 307 (V): HA 3.991 3.991 4.071 -0.080 RESID 307 (V): C 177.476 177.476 175.200 2.276 RESID 307 (V): CA 62.065 62.065 62.519 -0.454 RESID 307 (V): CB 32.788 32.788 31.437 1.351 RESID 307 (V): H 7.872 7.872 7.966 -0.094 RESID 308 (D): N 123.079 123.079 120.218 2.861 RESID 308 (D): HA 4.404 4.404 4.684 -0.280 RESID 308 (D): C 175.590 175.590 176.958 -1.368 RESID 308 (D): CA 54.414 54.414 54.421 -0.007 RESID 308 (D): CB 41.163 41.163 41.341 -0.178 RESID 308 (D): H 8.107 8.107 7.744 0.363 RESID 309 (L): N 121.827 121.827 121.387 0.440 RESID 309 (L): HA 4.122 4.122 4.069 0.053 RESID 309 (L): C 175.120 175.120 177.082 -1.962 RESID 309 (L): CA 54.941 54.941 57.030 -2.089 RESID 309 (L): CB 42.747 42.747 42.422 0.325 RESID 309 (L): H 7.782 7.782 8.507 -0.725 RESID 310 (Y): N 121.643 121.643 117.484 4.159 RESID 310 (Y): HA 4.488 4.488 4.502 -0.014 RESID 310 (Y): C 176.521 176.521 174.363 2.158 RESID 310 (Y): CA 57.274 57.274 57.765 -0.491 RESID 310 (Y): CB 38.499 38.499 39.458 -0.959 RESID 310 (Y): H 7.972 7.972 8.049 -0.077 RESID 311 (V): N 116.085 116.085 116.357 -0.272 RESID 311 (V): HA 3.942 3.942 4.630 -0.688 RESID 311 (V): C 174.625 174.625 174.535 0.090 RESID 311 (V): CA 59.412 59.412 58.961 0.451 RESID 311 (V): CB 35.267 35.267 35.530 -0.263 RESID 311 (V): H 7.770 7.770 7.944 -0.174 RESID 312 (C): N 125.869 125.869 121.428 4.441 RESID 312 (C): HA 3.687 3.687 4.605 -0.918 RESID 312 (C): C 173.885 173.885 176.548 -2.663 RESID 312 (C): CA 58.177 58.177 58.094 0.083 RESID 312 (C): CB 31.625 31.625 25.590 6.035 RESID 312 (C): H 7.352 7.352 8.608 -1.256 RESID 313 (L): N 131.350 131.350 128.496 2.854 RESID 313 (L): HA 3.837 3.837 3.949 -0.112 RESID 313 (L): C 177.490 177.490 178.229 -0.739 RESID 313 (L): CA 57.097 57.097 57.510 -0.412 RESID 313 (L): CB 42.940 42.940 41.775 1.165 RESID 313 (L): H 8.618 8.618 8.439 0.179 RESID 314 (L): N 118.835 118.835 117.204 1.631 RESID 314 (L): HA 4.379 4.379 4.090 0.289 RESID 314 (L): C 178.028 178.028 177.847 0.181 RESID 314 (L): CA 56.444 56.444 56.820 -0.376 RESID 314 (L): CB 42.651 42.651 42.040 0.611 RESID 314 (L): H 8.416 8.416 8.254 0.162 RESID 315 (C): N 117.699 117.699 112.530 5.169 RESID 315 (C): HA 4.987 4.987 4.624 0.363 RESID 315 (C): C 178.187 178.187 175.090 3.097 RESID 315 (C): CA 58.518 58.518 57.951 0.567 RESID 315 (C): CB 31.441 31.441 29.956 1.485 RESID 315 (C): H 8.083 8.083 7.442 0.641 RESID 316 (G): N 113.759 113.759 112.057 1.702 RESID 316 (G): C 177.322 177.322 174.946 2.376 RESID 316 (G): CA 46.379 46.379 45.560 0.819 RESID 316 (G): H 7.964 7.964 8.049 -0.085 RESID 317 (S): N 116.224 116.224 116.039 0.185 RESID 317 (S): HA 4.799 4.799 4.288 0.511 RESID 317 (S): C 173.213 173.213 175.693 -2.480 RESID 317 (S): CA 56.714 56.714 60.273 -3.558 RESID 317 (S): CB 65.016 65.016 63.609 1.407 RESID 317 (S): H 8.396 8.396 8.357 0.039 RESID 318 (G): N 115.779 115.779 107.767 8.012 RESID 318 (G): C 175.280 175.280 174.068 1.212 RESID 318 (G): CA 44.964 44.964 45.522 -0.558 RESID 318 (G): H 8.995 8.995 8.827 0.168 RESID 319 (N): N 117.359 117.359 118.039 -0.680 RESID 319 (N): HA 4.755 4.755 4.818 -0.063 RESID 319 (N): C 174.299 174.299 175.632 -1.333 RESID 319 (N): CA 52.580 52.580 52.087 0.493 RESID 319 (N): CB 38.665 38.665 39.042 -0.377 RESID 319 (N): H 8.100 8.100 8.314 -0.214 RESID 320 (D): N 117.365 117.365 120.362 -2.997 RESID 320 (D): HA 4.273 4.273 4.641 -0.368 RESID 320 (D): C 173.489 173.489 177.111 -3.622 RESID 320 (D): CA 55.882 55.882 55.906 -0.024 RESID 320 (D): CB 40.111 40.111 39.259 0.852 RESID 320 (D): H 9.018 9.018 8.623 0.395 RESID 321 (E): N 117.886 117.886 119.584 -1.698 RESID 321 (E): HA 3.803 3.803 3.979 -0.176 RESID 321 (E): C 177.041 177.041 178.090 -1.049 RESID 321 (E): CA 59.903 59.903 58.600 1.302 RESID 321 (E): CB 28.634 28.634 29.002 -0.368 RESID 321 (E): H 9.270 9.270 8.322 0.948 RESID 322 (D): N 118.832 118.832 118.937 -0.105 RESID 322 (D): HA 4.357 4.357 4.489 -0.132 RESID 322 (D): C 178.105 178.105 176.847 1.258 RESID 322 (D): CA 55.433 55.433 56.140 -0.707 RESID 322 (D): CB 39.282 39.282 41.243 -1.961 RESID 322 (D): H 8.963 8.963 7.862 1.101 RESID 323 (R): N 119.537 119.537 116.108 3.429 RESID 323 (R): HA 4.305 4.305 4.536 -0.231 RESID 323 (R): C 176.878 176.878 174.671 2.207 RESID 323 (R): CA 54.828 54.828 54.766 0.062 RESID 323 (R): CB 30.492 30.492 30.802 -0.310 RESID 323 (R): H 8.036 8.036 8.015 0.021 RESID 324 (L): N 122.512 122.512 122.982 -0.470 RESID 324 (L): HA 4.128 4.128 4.312 -0.184 RESID 324 (L): C 173.644 173.644 175.068 -1.424 RESID 324 (L): CA 54.516 54.516 54.512 0.004 RESID 324 (L): CB 43.186 43.186 42.862 0.324 RESID 324 (L): H 7.184 7.184 8.180 -0.996 RESID 325 (L): N 127.850 127.850 129.647 -1.797 RESID 325 (L): HA 4.085 4.085 4.601 -0.516 RESID 325 (L): C 174.639 174.639 174.330 0.309 RESID 325 (L): CA 53.501 53.501 53.432 0.069 RESID 325 (L): CB 42.882 42.882 44.843 -1.961 RESID 325 (L): H 8.663 8.663 8.664 -0.001 RESID 326 (L): N 123.988 123.988 127.731 -3.743 RESID 326 (L): C 175.138 175.138 175.750 -0.612 RESID 326 (L): CA 53.510 53.510 53.893 -0.383 RESID 326 (L): CB 43.439 43.439 43.702 -0.263 RESID 326 (L): H 8.139 8.139 8.120 0.019 RESID 327 (C): N 129.096 129.096 128.861 0.235 RESID 327 (C): HA 4.669 4.669 5.049 -0.380 RESID 327 (C): C 176.283 176.283 176.314 -0.031 RESID 327 (C): CA 60.241 60.241 58.504 1.737 RESID 327 (C): CB 30.977 30.977 26.942 4.035 RESID 327 (C): H 8.955 8.955 9.021 -0.066 RESID 328 (D): N 130.207 130.207 129.354 0.853 RESID 328 (D): HA 4.548 4.548 4.417 0.131 RESID 328 (D): C 176.845 176.845 177.710 -0.865 RESID 328 (D): CA 56.716 56.716 56.936 -0.220 RESID 328 (D): CB 41.709 41.709 40.563 1.146 RESID 328 (D): H 9.120 9.120 8.735 0.385 RESID 329 (G): N 113.572 113.572 106.491 7.081 RESID 329 (G): C 176.990 176.990 174.563 2.427 RESID 329 (G): CA 46.091 46.091 46.261 -0.170 RESID 329 (G): H 9.925 9.925 8.129 1.796 RESID 330 (C): N 120.909 120.909 115.344 5.565 RESID 330 (C): HA 4.750 4.750 4.626 0.124 RESID 330 (C): C 174.598 174.598 172.613 1.985 RESID 330 (C): CA 58.591 58.591 57.442 1.149 RESID 330 (C): CB 32.793 32.793 28.109 4.684 RESID 330 (C): H 7.754 7.754 7.649 0.105 RESID 331 (D): N 119.370 119.370 120.075 -0.705 RESID 331 (D): HA 4.630 4.630 4.809 -0.179 RESID 331 (D): C 175.019 175.019 174.856 0.163 RESID 331 (D): CA 56.240 56.240 54.276 1.964 RESID 331 (D): CB 41.098 41.098 40.427 0.671 RESID 331 (D): H 8.124 8.124 8.408 -0.284 RESID 332 (D): N 123.056 123.056 121.551 1.505 RESID 332 (D): HA 4.784 4.784 4.778 0.006 RESID 332 (D): C 174.899 174.899 175.109 -0.210 RESID 332 (D): CA 55.577 55.577 53.862 1.715 RESID 332 (D): CB 42.723 42.723 41.774 0.949 RESID 332 (D): H 8.655 8.655 7.694 0.961 RESID 333 (S): N 114.384 114.384 120.737 -6.353 RESID 333 (S): HA 5.805 5.805 5.247 0.558 RESID 333 (S): C 175.056 175.056 173.267 1.789 RESID 333 (S): CA 56.956 56.956 57.348 -0.392 RESID 333 (S): CB 65.816 65.816 65.318 0.498 RESID 333 (S): H 8.048 8.048 8.714 -0.666 RESID 334 (Y): N 119.063 119.063 118.503 0.560 RESID 334 (Y): HA 5.348 5.348 4.847 0.501 RESID 334 (Y): C 172.769 172.769 174.253 -1.484 RESID 334 (Y): CA 56.301 56.301 55.740 0.560 RESID 334 (Y): CB 44.519 44.519 39.935 4.584 RESID 334 (Y): H 8.524 8.524 7.953 0.571 RESID 335 (H): N 122.478 122.478 120.856 1.622 RESID 335 (H): HA 5.073 5.073 4.912 0.161 RESID 335 (H): C 176.248 176.248 177.454 -1.206 RESID 335 (H): CA 57.819 57.819 56.784 1.035 RESID 335 (H): CB 30.751 30.751 30.371 0.380 RESID 335 (H): H 9.094 9.094 8.653 0.441 RESID 336 (T): N 113.249 113.249 114.304 -1.055 RESID 336 (T): HA 3.540 3.540 4.151 -0.611 RESID 336 (T): C 178.618 178.618 174.450 4.168 RESID 336 (T): CA 64.925 64.925 65.037 -0.111 RESID 336 (T): CB 66.144 66.144 68.701 -2.557 RESID 336 (T): H 8.774 8.774 8.360 0.414 RESID 337 (F): N 111.508 111.508 112.318 -0.810 RESID 337 (F): HA 4.614 4.614 5.419 -0.805 RESID 337 (F): C 176.411 176.411 175.283 1.128 RESID 337 (F): CA 56.120 56.120 55.606 0.514 RESID 337 (F): CB 37.613 37.613 38.348 -0.735 RESID 337 (F): H 6.404 6.404 7.391 -0.987 RESID 338 (C): N 123.999 123.999 119.623 4.376 RESID 338 (C): HA 4.333 4.333 4.245 0.088 RESID 338 (C): C 176.704 176.704 175.120 1.584 RESID 338 (C): CA 61.911 61.911 60.883 1.028 RESID 338 (C): CB 31.093 31.093 27.313 3.780 RESID 338 (C): H 7.242 7.242 7.567 -0.325 RESID 339 (L): N 119.805 119.805 118.567 1.238 RESID 339 (L): HA 3.905 3.905 4.425 -0.520 RESID 339 (L): C 174.380 174.380 175.264 -0.884 RESID 339 (L): CA 55.500 55.500 55.664 -0.164 RESID 339 (L): CB 44.091 44.091 44.030 0.061 RESID 339 (L): H 6.373 6.373 7.499 -1.126 RESID 340 (I): N 118.573 118.573 114.777 3.796 RESID 340 (I): HA 4.187 4.187 4.349 -0.162 RESID 340 (I): C 175.079 175.079 174.204 0.875 RESID 340 (I): CA 57.800 57.800 57.687 0.113 RESID 340 (I): CB 40.240 40.240 39.282 0.959 RESID 340 (I): H 7.902 7.902 7.425 0.477 RESID 342 (P): CA 62.879 62.879 63.922 -1.043 RESID 342 (P): CB 32.179 32.179 32.118 0.061 RESID 343 (L): N 120.513 120.513 118.299 2.214 RESID 343 (L): HA 4.409 4.409 4.485 -0.076 RESID 343 (L): C 177.584 177.584 176.789 0.795 RESID 343 (L): CA 53.509 53.509 57.351 -3.842 RESID 343 (L): CB 43.383 43.383 42.420 0.963 RESID 343 (L): H 7.545 7.545 8.341 -0.796 RESID 344 (H): HA 4.348 4.348 4.245 0.103 RESID 344 (H): CA 57.627 57.627 58.692 -1.065 RESID 344 (H): CB 30.363 30.363 30.210 0.153 RESID 345 (D): N 117.422 117.422 116.785 0.637 RESID 345 (D): HA 4.740 4.740 4.782 -0.042 RESID 345 (D): C 174.506 174.506 175.207 -0.701 RESID 345 (D): CA 52.254 52.254 53.404 -1.151 RESID 345 (D): CB 43.198 43.198 42.900 0.298 RESID 345 (D): H 7.611 7.611 7.839 -0.228 RESID 346 (V): N 123.018 123.018 118.990 4.028 RESID 346 (V): HA 3.820 3.820 4.387 -0.567 RESID 346 (V): C 174.750 174.750 174.386 0.364 RESID 346 (V): CA 60.735 60.735 60.439 0.296 RESID 346 (V): CB 32.284 32.284 32.192 0.092 RESID 346 (V): H 8.531 8.531 8.140 0.391 RESID 347 (P): HA 4.345 4.345 4.603 -0.258 RESID 347 (P): CA 62.910 62.910 62.790 0.120 RESID 347 (P): CB 32.179 32.179 32.818 -0.639 RESID 348 (K): N 122.040 122.040 121.783 0.257 RESID 348 (K): HA 4.265 4.265 4.090 0.175 RESID 348 (K): C 176.355 176.355 177.442 -1.087 RESID 348 (K): CA 55.928 55.928 57.736 -1.808 RESID 348 (K): CB 32.714 32.714 32.465 0.249 RESID 348 (K): H 8.483 8.483 8.415 0.068 RESID 349 (G): N 110.439 110.439 108.640 1.799 RESID 349 (G): C 177.224 177.224 174.024 3.200 RESID 349 (G): CA 44.732 44.732 44.464 0.268 RESID 349 (G): H 8.103 8.103 7.846 0.257 RESID 350 (D): N 121.630 121.630 120.710 0.920 RESID 350 (D): HA 4.542 4.542 4.552 -0.010 RESID 350 (D): C 172.943 172.943 175.518 -2.575 RESID 350 (D): CA 54.611 54.611 54.694 -0.083 RESID 350 (D): CB 41.333 41.333 41.698 -0.365 RESID 350 (D): H 8.253 8.253 8.431 -0.178 RESID 351 (W): N 126.420 126.420 123.502 2.918 RESID 351 (W): HA 4.336 4.336 4.872 -0.536 RESID 351 (W): C 175.474 175.474 175.287 0.187 RESID 351 (W): CA 60.012 60.012 57.210 2.802 RESID 351 (W): CB 30.379 30.379 31.014 -0.635 RESID 351 (W): H 9.050 9.050 8.473 0.577 RESID 352 (R): N 125.212 125.212 125.339 -0.127 RESID 352 (R): HA 4.915 4.915 4.732 0.183 RESID 352 (R): C 173.419 173.419 174.924 -1.505 RESID 352 (R): CA 52.612 52.612 54.200 -1.588 RESID 352 (R): CB 33.712 33.712 32.986 0.726 RESID 352 (R): H 6.581 6.581 7.828 -1.247 RESID 353 (C): N 126.478 126.478 122.581 3.897 RESID 353 (C): HA 3.573 3.573 4.687 -1.114 RESID 353 (C): C 173.614 173.614 175.759 -2.145 RESID 353 (C): CA 56.747 56.747 56.309 0.438 RESID 353 (C): CB 29.965 29.965 26.857 3.108 RESID 353 (C): H 8.982 8.982 8.447 0.535 RESID 354 (P): CA 65.437 65.437 65.253 0.184 RESID 354 (P): CB 32.226 32.226 31.692 0.535 RESID 355 (K): N 119.965 119.965 116.391 3.574 RESID 355 (K): HA 4.006 4.006 4.088 -0.082 RESID 355 (K): C 179.592 179.592 178.503 1.089 RESID 355 (K): CA 59.630 59.630 58.987 0.643 RESID 355 (K): CB 32.384 32.384 31.146 1.238 RESID 355 (K): H 7.800 7.800 8.252 -0.452 RESID 356 (C): N 125.452 125.452 118.733 6.719 RESID 356 (C): HA 3.771 3.771 4.264 -0.493 RESID 356 (C): C 179.399 179.399 177.066 2.333 RESID 356 (C): CA 65.376 65.376 62.619 2.757 RESID 356 (C): CB 28.206 28.206 25.710 2.496 RESID 356 (C): H 8.513 8.513 7.700 0.813 RESID 357 (L): N 120.480 120.480 121.720 -1.240 RESID 357 (L): HA 3.869 3.869 3.990 -0.121 RESID 357 (L): C 179.011 179.011 178.822 0.189 RESID 357 (L): CA 56.974 56.974 57.835 -0.861 RESID 357 (L): CB 41.807 41.807 41.708 0.099 RESID 357 (L): H 8.181 8.181 7.547 0.634 RESID 358 (A): N 121.422 121.422 121.373 0.049 RESID 358 (A): HA 4.098 4.098 4.010 0.088 RESID 358 (A): C 178.803 178.803 178.917 -0.114 RESID 358 (A): CA 53.684 53.684 54.494 -0.810 RESID 358 (A): CB 18.262 18.262 18.231 0.031 RESID 358 (A): H 7.422 7.422 7.822 -0.400 RESID 359 (Q): N 117.550 117.550 117.874 -0.324 RESID 359 (Q): HA 4.110 4.110 4.065 0.045 RESID 359 (Q): C 178.826 178.826 176.993 1.833 RESID 359 (Q): CA 56.722 56.722 57.102 -0.380 RESID 359 (Q): CB 29.099 29.099 28.806 0.293 RESID 359 (Q): H 7.545 7.545 7.977 -0.432 N HA C CA CB H RESID 308 (D): 2.861 -0.280 -1.368 -0.007 -0.178 0.363 RESID 309 (L): 0.440 0.053 -1.962 -2.089 0.325 -0.725 RESID 310 (Y): 4.159 -0.014 2.158 -0.491 -0.959 -0.077 RESID 311 (V): -0.272 -0.688 0.090 0.451 -0.263 -0.174 RESID 312 (C): 4.441 -0.918 -2.663 0.083 6.035 -1.256 RESID 313 (L): 2.854 -0.112 -0.739 -0.412 1.165 0.179 RESID 314 (L): 1.631 0.289 0.181 -0.376 0.611 0.162 RESID 315 (C): 5.169 0.363 3.097 0.567 1.485 0.641 RESID 316 (G): 1.702 ----- 2.376 0.819 ----- -0.085 RESID 317 (S): 0.185 0.511 -2.480 -3.558 1.407 0.039 RESID 318 (G): 8.012 ----- 1.212 -0.558 ----- 0.168 RESID 319 (N): -0.680 -0.063 -1.333 0.493 -0.377 -0.214 RESID 320 (D): -2.997 -0.368 -3.622 -0.024 0.852 0.395 RESID 321 (E): -1.698 -0.176 -1.049 1.302 -0.368 0.948 RESID 322 (D): -0.105 -0.132 1.258 -0.707 -1.961 1.101 RESID 323 (R): 3.429 -0.231 2.207 0.062 -0.310 0.021 RESID 324 (L): -0.470 -0.184 -1.424 0.004 0.324 -0.996 RESID 325 (L): -1.797 -0.516 0.309 0.069 -1.961 -0.001 RESID 326 (L): -3.743 ----- -0.612 -0.383 -0.263 0.019 RESID 327 (C): 0.235 -0.380 -0.031 1.737 4.035 -0.066 RESID 328 (D): 0.853 0.131 -0.865 -0.220 1.146 0.385 RESID 329 (G): 7.081 ----- 2.427 -0.170 ----- 1.796 RESID 330 (C): 5.565 0.124 1.985 1.149 4.684 0.105 RESID 331 (D): -0.705 -0.179 0.163 1.964 0.671 -0.284 RESID 332 (D): 1.505 0.006 -0.210 1.715 0.949 0.961 RESID 333 (S): -6.353 0.558 1.789 -0.392 0.498 -0.666 RESID 334 (Y): 0.560 0.501 -1.484 0.560 4.584 0.571 RESID 335 (H): 1.622 0.161 -1.206 1.035 0.380 0.441 RESID 336 (T): -1.055 -0.611 4.168 -0.111 -2.557 0.414 RESID 337 (F): -0.810 -0.805 1.128 0.514 -0.735 -0.987 RESID 338 (C): 4.376 0.088 1.584 1.028 3.780 -0.325 RESID 339 (L): 1.238 -0.520 -0.884 -0.164 0.061 -1.126 RESID 340 (I): 3.796 -0.162 0.875 0.113 0.959 0.477 RESID 342 (P): ----- ----- ----- -1.043 0.061 ----- RESID 343 (L): 2.214 -0.076 0.795 -3.842 0.963 -0.796 RESID 344 (H): ----- 0.103 ----- -1.065 0.153 ----- RESID 345 (D): 0.637 -0.042 -0.701 -1.151 0.298 -0.228 RESID 346 (V): 4.028 -0.567 0.364 0.296 0.092 0.391 RESID 347 (P): ----- -0.258 ----- 0.120 -0.639 ----- RESID 348 (K): 0.257 0.175 -1.087 -1.808 0.249 0.068 RESID 349 (G): 1.799 ----- 3.200 0.268 ----- 0.257 RESID 350 (D): 0.920 -0.010 -2.575 -0.083 -0.365 -0.178 RESID 351 (W): 2.918 -0.536 0.187 2.802 -0.635 0.577 RESID 352 (R): -0.127 0.183 -1.505 -1.588 0.726 -1.247 RESID 353 (C): 3.897 -1.114 -2.145 0.438 3.108 0.535 RESID 354 (P): ----- ----- ----- 0.184 0.535 ----- RESID 355 (K): 3.574 -0.082 1.089 0.643 1.238 -0.452 RESID 356 (C): 6.719 -0.493 2.333 2.757 2.496 0.813 RESID 357 (L): -1.240 -0.121 0.189 -0.861 0.099 0.634 RESID 358 (A): 0.049 0.088 -0.114 -0.810 0.031 -0.400 RESID 359 (Q): -0.324 0.045 1.833 -0.380 0.293 -0.432 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 48 Average Difference: -1.403 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 45 Average Difference: 0.141 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.753 ppm Count: 48 Average Difference: -0.192 +/- 1.761 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 52 Average Difference: 0.030 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 48 Average Difference: -0.710 +/- 1.695 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 48 Average Difference: -0.034 +/- 0.634 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.988 -1.809 RESID 307 (V): HA 3.991 3.991 4.060 -0.069 RESID 307 (V): C 177.476 177.476 177.464 0.012 RESID 307 (V): CA 62.065 62.065 65.420 -3.355 RESID 307 (V): CB 32.788 32.788 31.749 1.039 RESID 307 (V): H 7.872 7.872 8.227 -0.355 RESID 308 (D): N 123.079 123.079 118.654 4.425 RESID 308 (D): HA 4.404 4.404 4.424 -0.020 RESID 308 (D): C 175.590 175.590 177.234 -1.644 RESID 308 (D): CA 54.414 54.414 56.409 -1.995 RESID 308 (D): CB 41.163 41.163 40.660 0.503 RESID 308 (D): H 8.107 8.107 8.504 -0.397 RESID 309 (L): N 121.827 121.827 118.555 3.272 RESID 309 (L): HA 4.122 4.122 3.979 0.143 RESID 309 (L): C 175.120 175.120 176.576 -1.456 RESID 309 (L): CA 54.941 54.941 56.626 -1.685 RESID 309 (L): CB 42.747 42.747 42.608 0.139 RESID 309 (L): H 7.782 7.782 7.313 0.469 RESID 310 (Y): N 121.643 121.643 118.249 3.394 RESID 310 (Y): HA 4.488 4.488 4.607 -0.119 RESID 310 (Y): C 176.521 176.521 174.587 1.934 RESID 310 (Y): CA 57.274 57.274 58.102 -0.828 RESID 310 (Y): CB 38.499 38.499 39.363 -0.864 RESID 310 (Y): H 7.972 7.972 7.606 0.366 RESID 311 (V): N 116.085 116.085 117.980 -1.895 RESID 311 (V): HA 3.942 3.942 4.552 -0.610 RESID 311 (V): C 174.625 174.625 173.931 0.694 RESID 311 (V): CA 59.412 59.412 59.595 -0.183 RESID 311 (V): CB 35.267 35.267 35.773 -0.506 RESID 311 (V): H 7.770 7.770 8.111 -0.341 RESID 312 (C): N 125.869 125.869 121.516 4.353 RESID 312 (C): HA 3.687 3.687 4.501 -0.814 RESID 312 (C): C 173.885 173.885 175.927 -2.042 RESID 312 (C): CA 58.177 58.177 57.956 0.221 RESID 312 (C): CB 31.625 31.625 26.049 5.576 RESID 312 (C): H 7.352 7.352 8.359 -1.007 RESID 313 (L): N 131.350 131.350 127.487 3.863 RESID 313 (L): HA 3.837 3.837 3.972 -0.135 RESID 313 (L): C 177.490 177.490 178.122 -0.632 RESID 313 (L): CA 57.097 57.097 57.442 -0.345 RESID 313 (L): CB 42.940 42.940 41.813 1.127 RESID 313 (L): H 8.618 8.618 8.446 0.172 RESID 314 (L): N 118.835 118.835 116.994 1.841 RESID 314 (L): HA 4.379 4.379 4.046 0.333 RESID 314 (L): C 178.028 178.028 177.681 0.347 RESID 314 (L): CA 56.444 56.444 56.835 -0.391 RESID 314 (L): CB 42.651 42.651 41.933 0.718 RESID 314 (L): H 8.416 8.416 7.944 0.472 RESID 315 (C): N 117.699 117.699 113.627 4.072 RESID 315 (C): HA 4.987 4.987 4.629 0.358 RESID 315 (C): C 178.187 178.187 174.861 3.326 RESID 315 (C): CA 58.518 58.518 58.291 0.227 RESID 315 (C): CB 31.441 31.441 30.059 1.382 RESID 315 (C): H 8.083 8.083 7.329 0.754 RESID 316 (G): N 113.759 113.759 110.450 3.309 RESID 316 (G): C 177.322 177.322 175.217 2.105 RESID 316 (G): CA 46.379 46.379 45.341 1.038 RESID 316 (G): H 7.964 7.964 8.273 -0.309 RESID 317 (S): N 116.224 116.224 115.452 0.772 RESID 317 (S): HA 4.799 4.799 4.316 0.483 RESID 317 (S): C 173.213 173.213 175.983 -2.770 RESID 317 (S): CA 56.714 56.714 60.528 -3.814 RESID 317 (S): CB 65.016 65.016 63.509 1.507 RESID 317 (S): H 8.396 8.396 8.569 -0.173 RESID 318 (G): N 115.779 115.779 107.210 8.569 RESID 318 (G): C 175.280 175.280 175.087 0.193 RESID 318 (G): CA 44.964 44.964 45.465 -0.500 RESID 318 (G): H 8.995 8.995 8.759 0.236 RESID 319 (N): N 117.359 117.359 117.600 -0.241 RESID 319 (N): HA 4.755 4.755 4.732 0.023 RESID 319 (N): C 174.299 174.299 175.190 -0.891 RESID 319 (N): CA 52.580 52.580 53.529 -0.948 RESID 319 (N): CB 38.665 38.665 38.980 -0.315 RESID 319 (N): H 8.100 8.100 8.246 -0.146 RESID 320 (D): N 117.365 117.365 120.964 -3.599 RESID 320 (D): HA 4.273 4.273 4.600 -0.327 RESID 320 (D): C 173.489 173.489 177.156 -3.667 RESID 320 (D): CA 55.882 55.882 55.006 0.876 RESID 320 (D): CB 40.111 40.111 39.566 0.545 RESID 320 (D): H 9.018 9.018 8.624 0.394 RESID 321 (E): N 117.886 117.886 120.776 -2.890 RESID 321 (E): HA 3.803 3.803 4.006 -0.203 RESID 321 (E): C 177.041 177.041 178.274 -1.233 RESID 321 (E): CA 59.903 59.903 59.117 0.786 RESID 321 (E): CB 28.634 28.634 29.524 -0.890 RESID 321 (E): H 9.270 9.270 8.010 1.260 RESID 322 (D): N 118.832 118.832 120.079 -1.247 RESID 322 (D): HA 4.357 4.357 4.449 -0.092 RESID 322 (D): C 178.105 178.105 177.702 0.403 RESID 322 (D): CA 55.433 55.433 56.531 -1.098 RESID 322 (D): CB 39.282 39.282 40.775 -1.493 RESID 322 (D): H 8.963 8.963 7.894 1.069 RESID 323 (R): N 119.537 119.537 116.140 3.397 RESID 323 (R): HA 4.305 4.305 4.481 -0.176 RESID 323 (R): C 176.878 176.878 174.753 2.125 RESID 323 (R): CA 54.828 54.828 54.827 0.001 RESID 323 (R): CB 30.492 30.492 31.153 -0.661 RESID 323 (R): H 8.036 8.036 7.938 0.098 RESID 324 (L): N 122.512 122.512 122.731 -0.219 RESID 324 (L): HA 4.128 4.128 4.240 -0.112 RESID 324 (L): C 173.644 173.644 175.546 -1.902 RESID 324 (L): CA 54.516 54.516 55.355 -0.839 RESID 324 (L): CB 43.186 43.186 42.634 0.552 RESID 324 (L): H 7.184 7.184 7.207 -0.023 RESID 325 (L): N 127.850 127.850 129.327 -1.477 RESID 325 (L): HA 4.085 4.085 4.261 -0.176 RESID 325 (L): C 174.639 174.639 174.144 0.495 RESID 325 (L): CA 53.501 53.501 53.067 0.434 RESID 325 (L): CB 42.882 42.882 44.210 -1.328 RESID 325 (L): H 8.663 8.663 8.790 -0.127 RESID 326 (L): N 123.988 123.988 127.528 -3.540 RESID 326 (L): C 175.138 175.138 175.821 -0.683 RESID 326 (L): CA 53.510 53.510 53.584 -0.074 RESID 326 (L): CB 43.439 43.439 44.371 -0.932 RESID 326 (L): H 8.139 8.139 8.005 0.134 RESID 327 (C): N 129.096 129.096 128.355 0.741 RESID 327 (C): HA 4.669 4.669 5.208 -0.539 RESID 327 (C): C 176.283 176.283 176.295 -0.012 RESID 327 (C): CA 60.241 60.241 57.748 2.493 RESID 327 (C): CB 30.977 30.977 27.264 3.713 RESID 327 (C): H 8.955 8.955 8.785 0.170 RESID 328 (D): N 130.207 130.207 129.677 0.530 RESID 328 (D): HA 4.548 4.548 4.547 0.001 RESID 328 (D): C 176.845 176.845 177.558 -0.713 RESID 328 (D): CA 56.716 56.716 56.649 0.067 RESID 328 (D): CB 41.709 41.709 40.660 1.049 RESID 328 (D): H 9.120 9.120 8.418 0.702 RESID 329 (G): N 113.572 113.572 106.965 6.607 RESID 329 (G): C 176.990 176.990 174.597 2.393 RESID 329 (G): CA 46.091 46.091 46.303 -0.212 RESID 329 (G): H 9.925 9.925 8.442 1.483 RESID 330 (C): N 120.909 120.909 115.748 5.161 RESID 330 (C): HA 4.750 4.750 4.598 0.152 RESID 330 (C): C 174.598 174.598 172.719 1.879 RESID 330 (C): CA 58.591 58.591 57.689 0.902 RESID 330 (C): CB 32.793 32.793 29.788 3.005 RESID 330 (C): H 7.754 7.754 7.646 0.108 RESID 331 (D): N 119.370 119.370 121.775 -2.405 RESID 331 (D): HA 4.630 4.630 4.867 -0.237 RESID 331 (D): C 175.019 175.019 174.381 0.638 RESID 331 (D): CA 56.240 56.240 53.785 2.455 RESID 331 (D): CB 41.098 41.098 40.963 0.135 RESID 331 (D): H 8.124 8.124 8.459 -0.335 RESID 332 (D): N 123.056 123.056 122.510 0.546 RESID 332 (D): HA 4.784 4.784 4.939 -0.155 RESID 332 (D): C 174.899 174.899 174.738 0.161 RESID 332 (D): CA 55.577 55.577 53.434 2.143 RESID 332 (D): CB 42.723 42.723 44.493 -1.770 RESID 332 (D): H 8.655 8.655 8.081 0.574 RESID 333 (S): N 114.384 114.384 118.476 -4.092 RESID 333 (S): HA 5.805 5.805 5.511 0.294 RESID 333 (S): C 175.056 175.056 173.426 1.630 RESID 333 (S): CA 56.956 56.956 57.044 -0.087 RESID 333 (S): CB 65.816 65.816 65.394 0.422 RESID 333 (S): H 8.048 8.048 8.622 -0.574 RESID 334 (Y): N 119.063 119.063 117.910 1.153 RESID 334 (Y): HA 5.348 5.348 4.770 0.578 RESID 334 (Y): C 172.769 172.769 173.968 -1.199 RESID 334 (Y): CA 56.301 56.301 55.461 0.840 RESID 334 (Y): CB 44.519 44.519 40.000 4.519 RESID 334 (Y): H 8.524 8.524 8.354 0.170 RESID 335 (H): N 122.478 122.478 120.983 1.495 RESID 335 (H): HA 5.073 5.073 4.876 0.197 RESID 335 (H): C 176.248 176.248 177.333 -1.085 RESID 335 (H): CA 57.819 57.819 54.950 2.869 RESID 335 (H): CB 30.751 30.751 30.741 0.010 RESID 335 (H): H 9.094 9.094 7.939 1.155 RESID 336 (T): N 113.249 113.249 115.701 -2.452 RESID 336 (T): HA 3.540 3.540 4.102 -0.562 RESID 336 (T): C 178.618 178.618 174.628 3.990 RESID 336 (T): CA 64.925 64.925 65.379 -0.454 RESID 336 (T): CB 66.144 66.144 68.931 -2.787 RESID 336 (T): H 8.774 8.774 8.359 0.415 RESID 337 (F): N 111.508 111.508 114.571 -3.063 RESID 337 (F): HA 4.614 4.614 5.137 -0.523 RESID 337 (F): C 176.411 176.411 175.399 1.012 RESID 337 (F): CA 56.120 56.120 55.581 0.539 RESID 337 (F): CB 37.613 37.613 38.980 -1.367 RESID 337 (F): H 6.404 6.404 7.412 -1.008 RESID 338 (C): N 123.999 123.999 119.465 4.534 RESID 338 (C): HA 4.333 4.333 4.708 -0.375 RESID 338 (C): C 176.704 176.704 173.779 2.925 RESID 338 (C): CA 61.911 61.911 57.649 4.262 RESID 338 (C): CB 31.093 31.093 27.026 4.067 RESID 338 (C): H 7.242 7.242 7.376 -0.134 RESID 339 (L): N 119.805 119.805 120.407 -0.602 RESID 339 (L): HA 3.905 3.905 4.473 -0.568 RESID 339 (L): C 174.380 174.380 174.982 -0.602 RESID 339 (L): CA 55.500 55.500 56.026 -0.526 RESID 339 (L): CB 44.091 44.091 43.985 0.106 RESID 339 (L): H 6.373 6.373 7.694 -1.321 RESID 340 (I): N 118.573 118.573 115.739 2.834 RESID 340 (I): HA 4.187 4.187 4.735 -0.548 RESID 340 (I): C 175.079 175.079 174.321 0.758 RESID 340 (I): CA 57.800 57.800 58.096 -0.296 RESID 340 (I): CB 40.240 40.240 39.799 0.441 RESID 340 (I): H 7.902 7.902 7.634 0.268 RESID 342 (P): CA 62.879 62.879 64.208 -1.329 RESID 342 (P): CB 32.179 32.179 32.057 0.122 RESID 343 (L): N 120.513 120.513 119.553 0.960 RESID 343 (L): HA 4.409 4.409 4.577 -0.168 RESID 343 (L): C 177.584 177.584 177.852 -0.268 RESID 343 (L): CA 53.509 53.509 54.932 -1.423 RESID 343 (L): CB 43.383 43.383 43.026 0.357 RESID 343 (L): H 7.545 7.545 7.927 -0.382 RESID 344 (H): HA 4.348 4.348 4.294 0.054 RESID 344 (H): CA 57.627 57.627 59.100 -1.473 RESID 344 (H): CB 30.363 30.363 29.879 0.484 RESID 345 (D): N 117.422 117.422 119.377 -1.955 RESID 345 (D): HA 4.740 4.740 4.725 0.015 RESID 345 (D): C 174.506 174.506 175.905 -1.399 RESID 345 (D): CA 52.254 52.254 54.028 -1.774 RESID 345 (D): CB 43.198 43.198 41.255 1.943 RESID 345 (D): H 7.611 7.611 8.277 -0.666 RESID 346 (V): N 123.018 123.018 120.978 2.040 RESID 346 (V): HA 3.820 3.820 4.264 -0.444 RESID 346 (V): C 174.750 174.750 174.524 0.226 RESID 346 (V): CA 60.735 60.735 58.178 2.557 RESID 346 (V): CB 32.284 32.284 31.149 1.135 RESID 346 (V): H 8.531 8.531 8.165 0.366 RESID 347 (P): HA 4.345 4.345 4.616 -0.271 RESID 347 (P): CA 62.910 62.910 62.774 0.136 RESID 347 (P): CB 32.179 32.179 32.431 -0.252 RESID 348 (K): N 122.040 122.040 121.969 0.071 RESID 348 (K): HA 4.265 4.265 4.497 -0.232 RESID 348 (K): C 176.355 176.355 177.515 -1.160 RESID 348 (K): CA 55.928 55.928 56.109 -0.181 RESID 348 (K): CB 32.714 32.714 33.091 -0.377 RESID 348 (K): H 8.483 8.483 8.493 -0.010 RESID 349 (G): N 110.439 110.439 109.380 1.059 RESID 349 (G): C 177.224 177.224 172.576 4.648 RESID 349 (G): CA 44.732 44.732 44.252 0.479 RESID 349 (G): H 8.103 8.103 8.116 -0.013 RESID 350 (D): N 121.630 121.630 122.922 -1.292 RESID 350 (D): HA 4.542 4.542 4.202 0.340 RESID 350 (D): C 172.943 172.943 176.020 -3.077 RESID 350 (D): CA 54.611 54.611 53.402 1.209 RESID 350 (D): CB 41.333 41.333 40.957 0.376 RESID 350 (D): H 8.253 8.253 8.188 0.065 RESID 351 (W): N 126.420 126.420 123.505 2.915 RESID 351 (W): HA 4.336 4.336 4.593 -0.257 RESID 351 (W): C 175.474 175.474 175.861 -0.387 RESID 351 (W): CA 60.012 60.012 56.768 3.244 RESID 351 (W): CB 30.379 30.379 29.543 0.837 RESID 351 (W): H 9.050 9.050 7.898 1.152 RESID 352 (R): N 125.212 125.212 124.034 1.178 RESID 352 (R): HA 4.915 4.915 4.686 0.229 RESID 352 (R): C 173.419 173.419 175.257 -1.838 RESID 352 (R): CA 52.612 52.612 54.662 -2.050 RESID 352 (R): CB 33.712 33.712 34.189 -0.477 RESID 352 (R): H 6.581 6.581 8.549 -1.968 RESID 353 (C): N 126.478 126.478 121.589 4.889 RESID 353 (C): HA 3.573 3.573 4.560 -0.987 RESID 353 (C): C 173.614 173.614 175.236 -1.622 RESID 353 (C): CA 56.747 56.747 55.832 0.915 RESID 353 (C): CB 29.965 29.965 26.787 3.178 RESID 353 (C): H 8.982 8.982 8.404 0.578 RESID 354 (P): CA 65.437 65.437 65.094 0.342 RESID 354 (P): CB 32.226 32.226 31.601 0.625 RESID 355 (K): N 119.965 119.965 116.603 3.362 RESID 355 (K): HA 4.006 4.006 4.031 -0.025 RESID 355 (K): C 179.592 179.592 178.627 0.965 RESID 355 (K): CA 59.630 59.630 59.178 0.452 RESID 355 (K): CB 32.384 32.384 31.226 1.158 RESID 355 (K): H 7.800 7.800 8.301 -0.501 RESID 356 (C): N 125.452 125.452 116.588 8.864 RESID 356 (C): HA 3.771 3.771 4.511 -0.740 RESID 356 (C): C 179.399 179.399 176.993 2.406 RESID 356 (C): CA 65.376 65.376 60.150 5.226 RESID 356 (C): CB 28.206 28.206 25.987 2.219 RESID 356 (C): H 8.513 8.513 7.651 0.862 RESID 357 (L): N 120.480 120.480 123.971 -3.491 RESID 357 (L): HA 3.869 3.869 4.097 -0.228 RESID 357 (L): C 179.011 179.011 179.102 -0.091 RESID 357 (L): CA 56.974 56.974 57.701 -0.727 RESID 357 (L): CB 41.807 41.807 41.891 -0.084 RESID 357 (L): H 8.181 8.181 7.591 0.590 RESID 358 (A): N 121.422 121.422 120.583 0.839 RESID 358 (A): HA 4.098 4.098 4.049 0.049 RESID 358 (A): C 178.803 178.803 178.855 -0.052 RESID 358 (A): CA 53.684 53.684 54.269 -0.585 RESID 358 (A): CB 18.262 18.262 18.418 -0.156 RESID 358 (A): H 7.422 7.422 7.991 -0.569 RESID 359 (Q): N 117.550 117.550 117.998 -0.448 RESID 359 (Q): HA 4.110 4.110 4.078 0.032 RESID 359 (Q): C 178.826 178.826 176.928 1.898 RESID 359 (Q): CA 56.722 56.722 57.241 -0.519 RESID 359 (Q): CB 29.099 29.099 28.887 0.212 RESID 359 (Q): H 7.545 7.545 7.953 -0.408 N HA C CA CB H RESID 308 (D): 4.425 -0.020 -1.644 -1.995 0.503 -0.397 RESID 309 (L): 3.272 0.143 -1.456 -1.685 0.139 0.469 RESID 310 (Y): 3.394 -0.119 1.934 -0.828 -0.864 0.366 RESID 311 (V): -1.895 -0.610 0.694 -0.183 -0.506 -0.341 RESID 312 (C): 4.353 -0.814 -2.042 0.221 5.576 -1.007 RESID 313 (L): 3.863 -0.135 -0.632 -0.345 1.127 0.172 RESID 314 (L): 1.841 0.333 0.347 -0.391 0.718 0.472 RESID 315 (C): 4.072 0.358 3.326 0.227 1.382 0.754 RESID 316 (G): 3.309 ----- 2.105 1.038 ----- -0.309 RESID 317 (S): 0.772 0.483 -2.770 -3.814 1.507 -0.173 RESID 318 (G): 8.569 ----- 0.193 -0.500 ----- 0.236 RESID 319 (N): -0.241 0.023 -0.891 -0.948 -0.315 -0.146 RESID 320 (D): -3.599 -0.327 -3.667 0.876 0.545 0.394 RESID 321 (E): -2.890 -0.203 -1.233 0.786 -0.890 1.260 RESID 322 (D): -1.247 -0.092 0.403 -1.098 -1.493 1.069 RESID 323 (R): 3.397 -0.176 2.125 0.001 -0.661 0.098 RESID 324 (L): -0.219 -0.112 -1.902 -0.839 0.552 -0.023 RESID 325 (L): -1.477 -0.176 0.495 0.434 -1.328 -0.127 RESID 326 (L): -3.540 ----- -0.683 -0.074 -0.932 0.134 RESID 327 (C): 0.741 -0.539 -0.012 2.493 3.713 0.170 RESID 328 (D): 0.530 0.001 -0.713 0.067 1.049 0.702 RESID 329 (G): 6.607 ----- 2.393 -0.212 ----- 1.483 RESID 330 (C): 5.161 0.152 1.879 0.902 3.005 0.108 RESID 331 (D): -2.405 -0.237 0.638 2.455 0.135 -0.335 RESID 332 (D): 0.546 -0.155 0.161 2.143 -1.770 0.574 RESID 333 (S): -4.092 0.294 1.630 -0.087 0.422 -0.574 RESID 334 (Y): 1.153 0.578 -1.199 0.840 4.519 0.170 RESID 335 (H): 1.495 0.197 -1.085 2.869 0.010 1.155 RESID 336 (T): -2.452 -0.562 3.990 -0.454 -2.787 0.415 RESID 337 (F): -3.063 -0.523 1.012 0.539 -1.367 -1.008 RESID 338 (C): 4.534 -0.375 2.925 4.262 4.067 -0.134 RESID 339 (L): -0.602 -0.568 -0.602 -0.526 0.106 -1.321 RESID 340 (I): 2.834 -0.548 0.758 -0.296 0.441 0.268 RESID 342 (P): ----- ----- ----- -1.329 0.122 ----- RESID 343 (L): 0.960 -0.168 -0.268 -1.423 0.357 -0.382 RESID 344 (H): ----- 0.054 ----- -1.473 0.484 ----- RESID 345 (D): -1.955 0.015 -1.399 -1.774 1.943 -0.666 RESID 346 (V): 2.040 -0.444 0.226 2.557 1.135 0.366 RESID 347 (P): ----- -0.271 ----- 0.136 -0.252 ----- RESID 348 (K): 0.071 -0.232 -1.160 -0.181 -0.377 -0.010 RESID 349 (G): 1.059 ----- 4.648 0.479 ----- -0.013 RESID 350 (D): -1.292 0.340 -3.077 1.209 0.376 0.065 RESID 351 (W): 2.915 -0.257 -0.387 3.244 0.837 1.152 RESID 352 (R): 1.178 0.229 -1.838 -2.050 -0.477 -1.968 RESID 353 (C): 4.889 -0.987 -1.622 0.915 3.178 0.578 RESID 354 (P): ----- ----- ----- 0.342 0.625 ----- RESID 355 (K): 3.362 -0.025 0.965 0.452 1.158 -0.501 RESID 356 (C): 8.864 -0.740 2.406 5.226 2.219 0.862 RESID 357 (L): -3.491 -0.228 -0.091 -0.727 -0.084 0.590 RESID 358 (A): 0.839 0.049 -0.052 -0.585 -0.156 -0.569 RESID 359 (Q): -0.448 0.032 1.898 -0.519 0.212 -0.408 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 48 Average Difference: -1.132 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 45 Average Difference: 0.143 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.795 ppm Count: 48 Average Difference: -0.140 +/- 1.808 ppm DATA CS_STAT_INFO CA RMS: 1.680 ppm Count: 52 Average Difference: -0.135 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 48 Average Difference: -0.603 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 48 Average Difference: -0.069 +/- 0.676 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.191 -1.012 RESID 307 (V): HA 3.991 3.991 3.921 0.070 RESID 307 (V): C 177.476 177.476 175.009 2.467 RESID 307 (V): CA 62.065 62.065 63.794 -1.729 RESID 307 (V): CB 32.788 32.788 32.028 0.760 RESID 307 (V): H 7.872 7.872 8.299 -0.427 RESID 308 (D): N 123.079 123.079 118.359 4.720 RESID 308 (D): HA 4.404 4.404 4.614 -0.210 RESID 308 (D): C 175.590 175.590 176.425 -0.835 RESID 308 (D): CA 54.414 54.414 54.333 0.081 RESID 308 (D): CB 41.163 41.163 41.004 0.159 RESID 308 (D): H 8.107 8.107 8.108 -0.001 RESID 309 (L): N 121.827 121.827 122.765 -0.938 RESID 309 (L): HA 4.122 4.122 4.085 0.037 RESID 309 (L): C 175.120 175.120 176.816 -1.696 RESID 309 (L): CA 54.941 54.941 56.716 -1.775 RESID 309 (L): CB 42.747 42.747 42.387 0.360 RESID 309 (L): H 7.782 7.782 8.516 -0.734 RESID 310 (Y): N 121.643 121.643 118.251 3.392 RESID 310 (Y): HA 4.488 4.488 4.585 -0.097 RESID 310 (Y): C 176.521 176.521 174.195 2.326 RESID 310 (Y): CA 57.274 57.274 57.569 -0.295 RESID 310 (Y): CB 38.499 38.499 40.422 -1.923 RESID 310 (Y): H 7.972 7.972 7.880 0.092 RESID 311 (V): N 116.085 116.085 117.517 -1.432 RESID 311 (V): HA 3.942 3.942 4.490 -0.548 RESID 311 (V): C 174.625 174.625 173.949 0.676 RESID 311 (V): CA 59.412 59.412 58.943 0.469 RESID 311 (V): CB 35.267 35.267 35.372 -0.105 RESID 311 (V): H 7.770 7.770 8.141 -0.371 RESID 312 (C): N 125.869 125.869 121.054 4.815 RESID 312 (C): HA 3.687 3.687 4.235 -0.548 RESID 312 (C): C 173.885 173.885 175.718 -1.833 RESID 312 (C): CA 58.177 58.177 59.104 -0.927 RESID 312 (C): CB 31.625 31.625 25.439 6.186 RESID 312 (C): H 7.352 7.352 8.702 -1.350 RESID 313 (L): N 131.350 131.350 127.972 3.378 RESID 313 (L): HA 3.837 3.837 4.156 -0.319 RESID 313 (L): C 177.490 177.490 177.323 0.167 RESID 313 (L): CA 57.097 57.097 57.350 -0.253 RESID 313 (L): CB 42.940 42.940 42.318 0.622 RESID 313 (L): H 8.618 8.618 8.343 0.275 RESID 314 (L): N 118.835 118.835 117.707 1.128 RESID 314 (L): HA 4.379 4.379 4.043 0.336 RESID 314 (L): C 178.028 178.028 177.540 0.488 RESID 314 (L): CA 56.444 56.444 56.891 -0.447 RESID 314 (L): CB 42.651 42.651 41.889 0.762 RESID 314 (L): H 8.416 8.416 7.972 0.444 RESID 315 (C): N 117.699 117.699 115.193 2.506 RESID 315 (C): HA 4.987 4.987 4.629 0.358 RESID 315 (C): C 178.187 178.187 174.861 3.326 RESID 315 (C): CA 58.518 58.518 59.071 -0.553 RESID 315 (C): CB 31.441 31.441 29.701 1.740 RESID 315 (C): H 8.083 8.083 7.625 0.458 RESID 316 (G): N 113.759 113.759 109.483 4.276 RESID 316 (G): C 177.322 177.322 173.650 3.672 RESID 316 (G): CA 46.379 46.379 45.079 1.300 RESID 316 (G): H 7.964 7.964 8.190 -0.226 RESID 317 (S): N 116.224 116.224 114.976 1.248 RESID 317 (S): HA 4.799 4.799 4.809 -0.010 RESID 317 (S): C 173.213 173.213 175.208 -1.995 RESID 317 (S): CA 56.714 56.714 55.641 1.073 RESID 317 (S): CB 65.016 65.016 64.430 0.586 RESID 317 (S): H 8.396 8.396 7.958 0.438 RESID 318 (G): N 115.779 115.779 114.393 1.386 RESID 318 (G): C 175.280 175.280 176.022 -0.742 RESID 318 (G): CA 44.964 44.964 46.940 -1.976 RESID 318 (G): H 8.995 8.995 9.182 -0.187 RESID 319 (N): N 117.359 117.359 119.833 -2.474 RESID 319 (N): HA 4.755 4.755 4.474 0.281 RESID 319 (N): C 174.299 174.299 176.787 -2.488 RESID 319 (N): CA 52.580 52.580 56.040 -3.460 RESID 319 (N): CB 38.665 38.665 38.511 0.154 RESID 319 (N): H 8.100 8.100 8.292 -0.192 RESID 320 (D): N 117.365 117.365 118.514 -1.149 RESID 320 (D): HA 4.273 4.273 4.448 -0.175 RESID 320 (D): C 173.489 173.489 177.822 -4.333 RESID 320 (D): CA 55.882 55.882 55.751 0.132 RESID 320 (D): CB 40.111 40.111 39.765 0.346 RESID 320 (D): H 9.018 9.018 8.181 0.837 RESID 321 (E): N 117.886 117.886 120.974 -3.088 RESID 321 (E): HA 3.803 3.803 4.050 -0.247 RESID 321 (E): C 177.041 177.041 178.724 -1.683 RESID 321 (E): CA 59.903 59.903 59.234 0.669 RESID 321 (E): CB 28.634 28.634 29.548 -0.914 RESID 321 (E): H 9.270 9.270 8.292 0.978 RESID 322 (D): N 118.832 118.832 119.751 -0.919 RESID 322 (D): HA 4.357 4.357 4.482 -0.125 RESID 322 (D): C 178.105 178.105 177.722 0.383 RESID 322 (D): CA 55.433 55.433 56.513 -1.080 RESID 322 (D): CB 39.282 39.282 40.778 -1.496 RESID 322 (D): H 8.963 8.963 7.725 1.238 RESID 323 (R): N 119.537 119.537 116.573 2.964 RESID 323 (R): HA 4.305 4.305 4.532 -0.227 RESID 323 (R): C 176.878 176.878 175.385 1.493 RESID 323 (R): CA 54.828 54.828 54.315 0.513 RESID 323 (R): CB 30.492 30.492 30.611 -0.119 RESID 323 (R): H 8.036 8.036 7.953 0.083 RESID 324 (L): N 122.512 122.512 123.137 -0.625 RESID 324 (L): HA 4.128 4.128 4.529 -0.401 RESID 324 (L): C 173.644 173.644 175.626 -1.982 RESID 324 (L): CA 54.516 54.516 54.298 0.218 RESID 324 (L): CB 43.186 43.186 42.725 0.461 RESID 324 (L): H 7.184 7.184 7.506 -0.322 RESID 325 (L): N 127.850 127.850 127.280 0.570 RESID 325 (L): HA 4.085 4.085 4.257 -0.172 RESID 325 (L): C 174.639 174.639 175.395 -0.756 RESID 325 (L): CA 53.501 53.501 52.984 0.517 RESID 325 (L): CB 42.882 42.882 42.814 0.068 RESID 325 (L): H 8.663 8.663 8.569 0.094 RESID 326 (L): N 123.988 123.988 119.110 4.878 RESID 326 (L): C 175.138 175.138 176.142 -1.004 RESID 326 (L): CA 53.510 53.510 53.453 0.057 RESID 326 (L): CB 43.439 43.439 42.270 1.169 RESID 326 (L): H 8.139 8.139 7.923 0.216 RESID 327 (C): N 129.096 129.096 123.946 5.150 RESID 327 (C): HA 4.669 4.669 5.153 -0.484 RESID 327 (C): C 176.283 176.283 176.023 0.260 RESID 327 (C): CA 60.241 60.241 57.774 2.467 RESID 327 (C): CB 30.977 30.977 27.946 3.031 RESID 327 (C): H 8.955 8.955 8.289 0.666 RESID 328 (D): N 130.207 130.207 129.146 1.061 RESID 328 (D): HA 4.548 4.548 4.429 0.119 RESID 328 (D): C 176.845 176.845 177.553 -0.708 RESID 328 (D): CA 56.716 56.716 56.442 0.274 RESID 328 (D): CB 41.709 41.709 40.786 0.923 RESID 328 (D): H 9.120 9.120 8.298 0.822 RESID 329 (G): N 113.572 113.572 106.877 6.695 RESID 329 (G): C 176.990 176.990 174.650 2.340 RESID 329 (G): CA 46.091 46.091 46.032 0.058 RESID 329 (G): H 9.925 9.925 8.427 1.498 RESID 330 (C): N 120.909 120.909 116.996 3.913 RESID 330 (C): HA 4.750 4.750 4.658 0.092 RESID 330 (C): C 174.598 174.598 173.100 1.498 RESID 330 (C): CA 58.591 58.591 57.019 1.572 RESID 330 (C): CB 32.793 32.793 29.817 2.975 RESID 330 (C): H 7.754 7.754 7.658 0.096 RESID 331 (D): N 119.370 119.370 123.413 -4.043 RESID 331 (D): HA 4.630 4.630 4.530 0.100 RESID 331 (D): C 175.019 175.019 175.060 -0.041 RESID 331 (D): CA 56.240 56.240 55.111 1.129 RESID 331 (D): CB 41.098 41.098 39.818 1.280 RESID 331 (D): H 8.124 8.124 8.553 -0.429 RESID 332 (D): N 123.056 123.056 125.545 -2.489 RESID 332 (D): HA 4.784 4.784 4.851 -0.067 RESID 332 (D): C 174.899 174.899 174.306 0.593 RESID 332 (D): CA 55.577 55.577 53.164 2.413 RESID 332 (D): CB 42.723 42.723 44.375 -1.652 RESID 332 (D): H 8.655 8.655 8.166 0.489 RESID 333 (S): N 114.384 114.384 118.636 -4.252 RESID 333 (S): HA 5.805 5.805 5.231 0.574 RESID 333 (S): C 175.056 175.056 173.024 2.032 RESID 333 (S): CA 56.956 56.956 56.005 0.951 RESID 333 (S): CB 65.816 65.816 65.410 0.406 RESID 333 (S): H 8.048 8.048 8.360 -0.312 RESID 334 (Y): N 119.063 119.063 116.738 2.325 RESID 334 (Y): HA 5.348 5.348 4.783 0.565 RESID 334 (Y): C 172.769 172.769 173.680 -0.911 RESID 334 (Y): CA 56.301 56.301 55.697 0.605 RESID 334 (Y): CB 44.519 44.519 39.848 4.671 RESID 334 (Y): H 8.524 8.524 7.529 0.995 RESID 335 (H): N 122.478 122.478 120.203 2.275 RESID 335 (H): HA 5.073 5.073 5.224 -0.151 RESID 335 (H): C 176.248 176.248 177.223 -0.975 RESID 335 (H): CA 57.819 57.819 54.400 3.419 RESID 335 (H): CB 30.751 30.751 31.134 -0.383 RESID 335 (H): H 9.094 9.094 8.057 1.037 RESID 336 (T): N 113.249 113.249 115.908 -2.659 RESID 336 (T): HA 3.540 3.540 4.002 -0.462 RESID 336 (T): C 178.618 178.618 174.665 3.953 RESID 336 (T): CA 64.925 64.925 65.197 -0.272 RESID 336 (T): CB 66.144 66.144 68.959 -2.815 RESID 336 (T): H 8.774 8.774 8.289 0.485 RESID 337 (F): N 111.508 111.508 113.710 -2.202 RESID 337 (F): HA 4.614 4.614 5.176 -0.562 RESID 337 (F): C 176.411 176.411 175.574 0.837 RESID 337 (F): CA 56.120 56.120 55.043 1.077 RESID 337 (F): CB 37.613 37.613 38.526 -0.913 RESID 337 (F): H 6.404 6.404 7.093 -0.689 RESID 338 (C): N 123.999 123.999 119.534 4.465 RESID 338 (C): HA 4.333 4.333 4.809 -0.476 RESID 338 (C): C 176.704 176.704 174.303 2.401 RESID 338 (C): CA 61.911 61.911 57.342 4.569 RESID 338 (C): CB 31.093 31.093 26.530 4.563 RESID 338 (C): H 7.242 7.242 7.273 -0.031 RESID 339 (L): N 119.805 119.805 119.454 0.351 RESID 339 (L): HA 3.905 3.905 4.440 -0.535 RESID 339 (L): C 174.380 174.380 174.750 -0.370 RESID 339 (L): CA 55.500 55.500 56.532 -1.032 RESID 339 (L): CB 44.091 44.091 43.312 0.779 RESID 339 (L): H 6.373 6.373 7.882 -1.509 RESID 340 (I): N 118.573 118.573 117.239 1.334 RESID 340 (I): HA 4.187 4.187 4.565 -0.378 RESID 340 (I): C 175.079 175.079 174.369 0.710 RESID 340 (I): CA 57.800 57.800 57.389 0.411 RESID 340 (I): CB 40.240 40.240 38.787 1.453 RESID 340 (I): H 7.902 7.902 7.365 0.537 RESID 342 (P): CA 62.879 62.879 64.318 -1.439 RESID 342 (P): CB 32.179 32.179 32.194 -0.015 RESID 343 (L): N 120.513 120.513 117.275 3.238 RESID 343 (L): HA 4.409 4.409 4.580 -0.171 RESID 343 (L): C 177.584 177.584 176.077 1.507 RESID 343 (L): CA 53.509 53.509 55.101 -1.592 RESID 343 (L): CB 43.383 43.383 43.541 -0.158 RESID 343 (L): H 7.545 7.545 8.136 -0.591 RESID 344 (H): HA 4.348 4.348 4.734 -0.386 RESID 344 (H): CA 57.627 57.627 54.047 3.580 RESID 344 (H): CB 30.363 30.363 32.148 -1.785 RESID 345 (D): N 117.422 117.422 122.673 -5.251 RESID 345 (D): HA 4.740 4.740 4.619 0.121 RESID 345 (D): C 174.506 174.506 175.661 -1.155 RESID 345 (D): CA 52.254 52.254 53.896 -1.642 RESID 345 (D): CB 43.198 43.198 40.531 2.667 RESID 345 (D): H 7.611 7.611 8.505 -0.894 RESID 346 (V): N 123.018 123.018 125.543 -2.525 RESID 346 (V): HA 3.820 3.820 4.556 -0.736 RESID 346 (V): C 174.750 174.750 174.502 0.248 RESID 346 (V): CA 60.735 60.735 58.803 1.932 RESID 346 (V): CB 32.284 32.284 32.435 -0.151 RESID 346 (V): H 8.531 8.531 8.121 0.410 RESID 347 (P): HA 4.345 4.345 4.610 -0.265 RESID 347 (P): CA 62.910 62.910 63.363 -0.453 RESID 347 (P): CB 32.179 32.179 32.405 -0.226 RESID 348 (K): N 122.040 122.040 121.568 0.472 RESID 348 (K): HA 4.265 4.265 4.325 -0.060 RESID 348 (K): C 176.355 176.355 175.356 0.999 RESID 348 (K): CA 55.928 55.928 56.449 -0.521 RESID 348 (K): CB 32.714 32.714 33.119 -0.405 RESID 348 (K): H 8.483 8.483 8.537 -0.054 RESID 349 (G): N 110.439 110.439 108.302 2.137 RESID 349 (G): C 177.224 177.224 172.084 5.140 RESID 349 (G): CA 44.732 44.732 45.011 -0.279 RESID 349 (G): H 8.103 8.103 7.615 0.488 RESID 350 (D): N 121.630 121.630 120.217 1.413 RESID 350 (D): HA 4.542 4.542 4.394 0.148 RESID 350 (D): C 172.943 172.943 175.878 -2.935 RESID 350 (D): CA 54.611 54.611 54.431 0.180 RESID 350 (D): CB 41.333 41.333 41.096 0.237 RESID 350 (D): H 8.253 8.253 8.228 0.025 RESID 351 (W): N 126.420 126.420 122.019 4.401 RESID 351 (W): HA 4.336 4.336 4.767 -0.431 RESID 351 (W): C 175.474 175.474 175.729 -0.255 RESID 351 (W): CA 60.012 60.012 56.709 3.303 RESID 351 (W): CB 30.379 30.379 30.486 -0.107 RESID 351 (W): H 9.050 9.050 8.574 0.476 RESID 352 (R): N 125.212 125.212 122.715 2.497 RESID 352 (R): HA 4.915 4.915 4.883 0.032 RESID 352 (R): C 173.419 173.419 175.559 -2.140 RESID 352 (R): CA 52.612 52.612 54.464 -1.852 RESID 352 (R): CB 33.712 33.712 33.953 -0.241 RESID 352 (R): H 6.581 6.581 8.578 -1.997 RESID 353 (C): N 126.478 126.478 123.691 2.787 RESID 353 (C): HA 3.573 3.573 4.547 -0.974 RESID 353 (C): C 173.614 173.614 175.119 -1.505 RESID 353 (C): CA 56.747 56.747 58.349 -1.602 RESID 353 (C): CB 29.965 29.965 26.156 3.809 RESID 353 (C): H 8.982 8.982 8.678 0.304 RESID 354 (P): CA 65.437 65.437 65.980 -0.543 RESID 354 (P): CB 32.226 32.226 31.721 0.505 RESID 355 (K): N 119.965 119.965 117.213 2.752 RESID 355 (K): HA 4.006 4.006 4.148 -0.142 RESID 355 (K): C 179.592 179.592 178.598 0.994 RESID 355 (K): CA 59.630 59.630 59.039 0.591 RESID 355 (K): CB 32.384 32.384 31.599 0.785 RESID 355 (K): H 7.800 7.800 8.613 -0.813 RESID 356 (C): N 125.452 125.452 118.899 6.553 RESID 356 (C): HA 3.771 3.771 4.299 -0.528 RESID 356 (C): C 179.399 179.399 177.120 2.279 RESID 356 (C): CA 65.376 65.376 62.083 3.293 RESID 356 (C): CB 28.206 28.206 25.746 2.460 RESID 356 (C): H 8.513 8.513 7.616 0.897 RESID 357 (L): N 120.480 120.480 121.361 -0.881 RESID 357 (L): HA 3.869 3.869 4.052 -0.183 RESID 357 (L): C 179.011 179.011 178.591 0.420 RESID 357 (L): CA 56.974 56.974 58.071 -1.097 RESID 357 (L): CB 41.807 41.807 41.669 0.138 RESID 357 (L): H 8.181 8.181 8.450 -0.269 RESID 358 (A): N 121.422 121.422 120.178 1.244 RESID 358 (A): HA 4.098 4.098 4.052 0.046 RESID 358 (A): C 178.803 178.803 178.677 0.126 RESID 358 (A): CA 53.684 53.684 54.120 -0.436 RESID 358 (A): CB 18.262 18.262 18.085 0.177 RESID 358 (A): H 7.422 7.422 7.702 -0.280 RESID 359 (Q): N 117.550 117.550 117.982 -0.432 RESID 359 (Q): HA 4.110 4.110 4.055 0.055 RESID 359 (Q): C 178.826 178.826 176.831 1.995 RESID 359 (Q): CA 56.722 56.722 57.298 -0.576 RESID 359 (Q): CB 29.099 29.099 28.881 0.218 RESID 359 (Q): H 7.545 7.545 8.005 -0.460 N HA C CA CB H RESID 308 (D): 4.720 -0.210 -0.835 0.081 0.159 -0.001 RESID 309 (L): -0.938 0.037 -1.696 -1.775 0.360 -0.734 RESID 310 (Y): 3.392 -0.097 2.326 -0.295 -1.923 0.092 RESID 311 (V): -1.432 -0.548 0.676 0.469 -0.105 -0.371 RESID 312 (C): 4.815 -0.548 -1.833 -0.927 6.186 -1.350 RESID 313 (L): 3.378 -0.319 0.167 -0.253 0.622 0.275 RESID 314 (L): 1.128 0.336 0.488 -0.447 0.762 0.444 RESID 315 (C): 2.506 0.358 3.326 -0.553 1.740 0.458 RESID 316 (G): 4.276 ----- 3.672 1.300 ----- -0.226 RESID 317 (S): 1.248 -0.010 -1.995 1.073 0.586 0.438 RESID 318 (G): 1.386 ----- -0.742 -1.976 ----- -0.187 RESID 319 (N): -2.474 0.281 -2.488 -3.460 0.154 -0.192 RESID 320 (D): -1.149 -0.175 -4.333 0.132 0.346 0.837 RESID 321 (E): -3.088 -0.247 -1.683 0.669 -0.914 0.978 RESID 322 (D): -0.919 -0.125 0.383 -1.080 -1.496 1.238 RESID 323 (R): 2.964 -0.227 1.493 0.513 -0.119 0.083 RESID 324 (L): -0.625 -0.401 -1.982 0.218 0.461 -0.322 RESID 325 (L): 0.570 -0.172 -0.756 0.517 0.068 0.094 RESID 326 (L): 4.878 ----- -1.004 0.057 1.169 0.216 RESID 327 (C): 5.150 -0.484 0.260 2.467 3.031 0.666 RESID 328 (D): 1.061 0.119 -0.708 0.274 0.923 0.822 RESID 329 (G): 6.695 ----- 2.340 0.058 ----- 1.498 RESID 330 (C): 3.913 0.092 1.498 1.572 2.975 0.096 RESID 331 (D): -4.043 0.100 -0.041 1.129 1.280 -0.429 RESID 332 (D): -2.489 -0.067 0.593 2.413 -1.652 0.489 RESID 333 (S): -4.252 0.574 2.032 0.951 0.406 -0.312 RESID 334 (Y): 2.325 0.565 -0.911 0.605 4.671 0.995 RESID 335 (H): 2.275 -0.151 -0.975 3.419 -0.383 1.037 RESID 336 (T): -2.659 -0.462 3.953 -0.272 -2.815 0.485 RESID 337 (F): -2.202 -0.562 0.837 1.077 -0.913 -0.689 RESID 338 (C): 4.465 -0.476 2.401 4.569 4.563 -0.031 RESID 339 (L): 0.351 -0.535 -0.370 -1.032 0.779 -1.509 RESID 340 (I): 1.334 -0.378 0.710 0.411 1.453 0.537 RESID 342 (P): ----- ----- ----- -1.439 -0.015 ----- RESID 343 (L): 3.238 -0.171 1.507 -1.592 -0.158 -0.591 RESID 344 (H): ----- -0.386 ----- 3.580 -1.785 ----- RESID 345 (D): -5.251 0.121 -1.155 -1.642 2.667 -0.894 RESID 346 (V): -2.525 -0.736 0.248 1.932 -0.151 0.410 RESID 347 (P): ----- -0.265 ----- -0.453 -0.226 ----- RESID 348 (K): 0.472 -0.060 0.999 -0.521 -0.405 -0.054 RESID 349 (G): 2.137 ----- 5.140 -0.279 ----- 0.488 RESID 350 (D): 1.413 0.148 -2.935 0.180 0.237 0.025 RESID 351 (W): 4.401 -0.431 -0.255 3.303 -0.107 0.476 RESID 352 (R): 2.497 0.032 -2.140 -1.852 -0.241 -1.997 RESID 353 (C): 2.787 -0.974 -1.505 -1.602 3.809 0.304 RESID 354 (P): ----- ----- ----- -0.543 0.505 ----- RESID 355 (K): 2.752 -0.142 0.994 0.591 0.785 -0.813 RESID 356 (C): 6.553 -0.528 2.279 3.293 2.460 0.897 RESID 357 (L): -0.881 -0.183 0.420 -1.097 0.138 -0.269 RESID 358 (A): 1.244 0.046 0.126 -0.436 0.177 -0.280 RESID 359 (Q): -0.432 0.055 1.995 -0.576 0.218 -0.460 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 48 Average Difference: -1.124 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 45 Average Difference: 0.159 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.927 ppm Count: 48 Average Difference: -0.271 +/- 1.928 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 52 Average Difference: -0.212 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 48 Average Difference: -0.647 +/- 1.736 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 48 Average Difference: -0.047 +/- 0.710 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 119.463 -1.284 RESID 307 (V): HA 3.991 3.991 3.906 0.085 RESID 307 (V): C 177.476 177.476 175.556 1.920 RESID 307 (V): CA 62.065 62.065 64.023 -1.958 RESID 307 (V): CB 32.788 32.788 31.666 1.122 RESID 307 (V): H 7.872 7.872 8.338 -0.466 RESID 308 (D): N 123.079 123.079 119.136 3.943 RESID 308 (D): HA 4.404 4.404 4.621 -0.217 RESID 308 (D): C 175.590 175.590 176.893 -1.303 RESID 308 (D): CA 54.414 54.414 54.075 0.339 RESID 308 (D): CB 41.163 41.163 41.153 0.010 RESID 308 (D): H 8.107 8.107 8.097 0.010 RESID 309 (L): N 121.827 121.827 121.589 0.238 RESID 309 (L): HA 4.122 4.122 4.057 0.065 RESID 309 (L): C 175.120 175.120 176.702 -1.582 RESID 309 (L): CA 54.941 54.941 56.567 -1.626 RESID 309 (L): CB 42.747 42.747 42.295 0.452 RESID 309 (L): H 7.782 7.782 8.276 -0.494 RESID 310 (Y): N 121.643 121.643 118.294 3.349 RESID 310 (Y): HA 4.488 4.488 4.580 -0.092 RESID 310 (Y): C 176.521 176.521 174.612 1.909 RESID 310 (Y): CA 57.274 57.274 57.608 -0.334 RESID 310 (Y): CB 38.499 38.499 39.419 -0.920 RESID 310 (Y): H 7.972 7.972 7.728 0.244 RESID 311 (V): N 116.085 116.085 117.174 -1.089 RESID 311 (V): HA 3.942 3.942 4.826 -0.884 RESID 311 (V): C 174.625 174.625 174.133 0.492 RESID 311 (V): CA 59.412 59.412 58.657 0.755 RESID 311 (V): CB 35.267 35.267 35.312 -0.045 RESID 311 (V): H 7.770 7.770 8.201 -0.431 RESID 312 (C): N 125.869 125.869 121.479 4.390 RESID 312 (C): HA 3.687 3.687 4.361 -0.674 RESID 312 (C): C 173.885 173.885 176.231 -2.346 RESID 312 (C): CA 58.177 58.177 58.284 -0.107 RESID 312 (C): CB 31.625 31.625 26.145 5.481 RESID 312 (C): H 7.352 7.352 8.436 -1.084 RESID 313 (L): N 131.350 131.350 128.132 3.218 RESID 313 (L): HA 3.837 3.837 3.902 -0.065 RESID 313 (L): C 177.490 177.490 178.047 -0.557 RESID 313 (L): CA 57.097 57.097 57.735 -0.638 RESID 313 (L): CB 42.940 42.940 41.727 1.212 RESID 313 (L): H 8.618 8.618 8.365 0.253 RESID 314 (L): N 118.835 118.835 117.169 1.666 RESID 314 (L): HA 4.379 4.379 4.101 0.278 RESID 314 (L): C 178.028 178.028 177.890 0.138 RESID 314 (L): CA 56.444 56.444 56.824 -0.380 RESID 314 (L): CB 42.651 42.651 41.903 0.748 RESID 314 (L): H 8.416 8.416 7.900 0.516 RESID 315 (C): N 117.699 117.699 115.078 2.621 RESID 315 (C): HA 4.987 4.987 4.808 0.179 RESID 315 (C): C 178.187 178.187 175.726 2.461 RESID 315 (C): CA 58.518 58.518 59.434 -0.916 RESID 315 (C): CB 31.441 31.441 30.545 0.896 RESID 315 (C): H 8.083 8.083 7.693 0.390 RESID 316 (G): N 113.759 113.759 110.726 3.033 RESID 316 (G): C 177.322 177.322 173.387 3.935 RESID 316 (G): CA 46.379 46.379 45.253 1.126 RESID 316 (G): H 7.964 7.964 8.762 -0.798 RESID 317 (S): N 116.224 116.224 113.904 2.320 RESID 317 (S): HA 4.799 4.799 4.778 0.021 RESID 317 (S): C 173.213 173.213 174.300 -1.087 RESID 317 (S): CA 56.714 56.714 56.789 -0.075 RESID 317 (S): CB 65.016 65.016 66.218 -1.202 RESID 317 (S): H 8.396 8.396 7.644 0.752 RESID 318 (G): N 115.779 115.779 109.521 6.258 RESID 318 (G): C 175.280 175.280 176.138 -0.858 RESID 318 (G): CA 44.964 44.964 46.277 -1.313 RESID 318 (G): H 8.995 8.995 8.994 0.001 RESID 319 (N): N 117.359 117.359 120.305 -2.946 RESID 319 (N): HA 4.755 4.755 4.477 0.278 RESID 319 (N): C 174.299 174.299 176.875 -2.576 RESID 319 (N): CA 52.580 52.580 56.190 -3.610 RESID 319 (N): CB 38.665 38.665 38.295 0.370 RESID 319 (N): H 8.100 8.100 8.584 -0.484 RESID 320 (D): N 117.365 117.365 118.652 -1.287 RESID 320 (D): HA 4.273 4.273 4.440 -0.167 RESID 320 (D): C 173.489 173.489 178.123 -4.634 RESID 320 (D): CA 55.882 55.882 55.978 -0.097 RESID 320 (D): CB 40.111 40.111 39.926 0.185 RESID 320 (D): H 9.018 9.018 8.374 0.644 RESID 321 (E): N 117.886 117.886 120.597 -2.711 RESID 321 (E): HA 3.803 3.803 4.069 -0.266 RESID 321 (E): C 177.041 177.041 178.063 -1.022 RESID 321 (E): CA 59.903 59.903 59.052 0.851 RESID 321 (E): CB 28.634 28.634 29.542 -0.908 RESID 321 (E): H 9.270 9.270 8.480 0.790 RESID 322 (D): N 118.832 118.832 119.512 -0.680 RESID 322 (D): HA 4.357 4.357 4.511 -0.154 RESID 322 (D): C 178.105 178.105 177.264 0.841 RESID 322 (D): CA 55.433 55.433 56.418 -0.985 RESID 322 (D): CB 39.282 39.282 40.878 -1.596 RESID 322 (D): H 8.963 8.963 7.740 1.223 RESID 323 (R): N 119.537 119.537 117.655 1.882 RESID 323 (R): HA 4.305 4.305 4.477 -0.172 RESID 323 (R): C 176.878 176.878 176.399 0.479 RESID 323 (R): CA 54.828 54.828 55.467 -0.639 RESID 323 (R): CB 30.492 30.492 31.556 -1.064 RESID 323 (R): H 8.036 8.036 7.940 0.096 RESID 324 (L): N 122.512 122.512 122.337 0.175 RESID 324 (L): HA 4.128 4.128 4.272 -0.144 RESID 324 (L): C 173.644 173.644 175.118 -1.474 RESID 324 (L): CA 54.516 54.516 55.448 -0.932 RESID 324 (L): CB 43.186 43.186 42.663 0.523 RESID 324 (L): H 7.184 7.184 7.607 -0.423 RESID 325 (L): N 127.850 127.850 129.108 -1.258 RESID 325 (L): HA 4.085 4.085 4.624 -0.539 RESID 325 (L): C 174.639 174.639 174.572 0.067 RESID 325 (L): CA 53.501 53.501 53.458 0.043 RESID 325 (L): CB 42.882 42.882 44.609 -1.727 RESID 325 (L): H 8.663 8.663 8.715 -0.052 RESID 326 (L): N 123.988 123.988 127.529 -3.541 RESID 326 (L): C 175.138 175.138 175.627 -0.489 RESID 326 (L): CA 53.510 53.510 53.665 -0.155 RESID 326 (L): CB 43.439 43.439 43.776 -0.337 RESID 326 (L): H 8.139 8.139 8.117 0.022 RESID 327 (C): N 129.096 129.096 128.207 0.889 RESID 327 (C): HA 4.669 4.669 5.177 -0.508 RESID 327 (C): C 176.283 176.283 176.449 -0.166 RESID 327 (C): CA 60.241 60.241 57.101 3.140 RESID 327 (C): CB 30.977 30.977 27.114 3.863 RESID 327 (C): H 8.955 8.955 8.885 0.070 RESID 328 (D): N 130.207 130.207 129.497 0.710 RESID 328 (D): HA 4.548 4.548 4.415 0.133 RESID 328 (D): C 176.845 176.845 177.722 -0.877 RESID 328 (D): CA 56.716 56.716 56.966 -0.250 RESID 328 (D): CB 41.709 41.709 40.576 1.133 RESID 328 (D): H 9.120 9.120 9.791 -0.671 RESID 329 (G): N 113.572 113.572 106.154 7.418 RESID 329 (G): C 176.990 176.990 174.467 2.523 RESID 329 (G): CA 46.091 46.091 46.443 -0.352 RESID 329 (G): H 9.925 9.925 8.442 1.483 RESID 330 (C): N 120.909 120.909 115.791 5.118 RESID 330 (C): HA 4.750 4.750 4.579 0.171 RESID 330 (C): C 174.598 174.598 172.606 1.992 RESID 330 (C): CA 58.591 58.591 57.329 1.262 RESID 330 (C): CB 32.793 32.793 28.808 3.985 RESID 330 (C): H 7.754 7.754 7.655 0.099 RESID 331 (D): N 119.370 119.370 120.012 -0.642 RESID 331 (D): HA 4.630 4.630 4.897 -0.267 RESID 331 (D): C 175.019 175.019 175.058 -0.039 RESID 331 (D): CA 56.240 56.240 53.370 2.870 RESID 331 (D): CB 41.098 41.098 40.842 0.256 RESID 331 (D): H 8.124 8.124 8.482 -0.358 RESID 332 (D): N 123.056 123.056 121.774 1.282 RESID 332 (D): HA 4.784 4.784 4.688 0.096 RESID 332 (D): C 174.899 174.899 175.210 -0.311 RESID 332 (D): CA 55.577 55.577 54.941 0.637 RESID 332 (D): CB 42.723 42.723 41.745 0.978 RESID 332 (D): H 8.655 8.655 8.004 0.651 RESID 333 (S): N 114.384 114.384 116.950 -2.566 RESID 333 (S): HA 5.805 5.805 5.284 0.521 RESID 333 (S): C 175.056 175.056 173.311 1.745 RESID 333 (S): CA 56.956 56.956 57.286 -0.330 RESID 333 (S): CB 65.816 65.816 66.271 -0.455 RESID 333 (S): H 8.048 8.048 8.512 -0.464 RESID 334 (Y): N 119.063 119.063 118.842 0.221 RESID 334 (Y): HA 5.348 5.348 4.772 0.576 RESID 334 (Y): C 172.769 172.769 174.223 -1.454 RESID 334 (Y): CA 56.301 56.301 55.483 0.818 RESID 334 (Y): CB 44.519 44.519 40.027 4.492 RESID 334 (Y): H 8.524 8.524 8.230 0.294 RESID 335 (H): N 122.478 122.478 119.656 2.822 RESID 335 (H): HA 5.073 5.073 5.208 -0.135 RESID 335 (H): C 176.248 176.248 177.530 -1.282 RESID 335 (H): CA 57.819 57.819 55.532 2.287 RESID 335 (H): CB 30.751 30.751 30.833 -0.082 RESID 335 (H): H 9.094 9.094 8.621 0.473 RESID 336 (T): N 113.249 113.249 115.871 -2.622 RESID 336 (T): HA 3.540 3.540 4.023 -0.483 RESID 336 (T): C 178.618 178.618 174.831 3.787 RESID 336 (T): CA 64.925 64.925 65.647 -0.722 RESID 336 (T): CB 66.144 66.144 68.867 -2.723 RESID 336 (T): H 8.774 8.774 8.758 0.016 RESID 337 (F): N 111.508 111.508 113.356 -1.848 RESID 337 (F): HA 4.614 4.614 5.532 -0.918 RESID 337 (F): C 176.411 176.411 174.767 1.644 RESID 337 (F): CA 56.120 56.120 56.100 0.020 RESID 337 (F): CB 37.613 37.613 38.391 -0.778 RESID 337 (F): H 6.404 6.404 7.667 -1.263 RESID 338 (C): N 123.999 123.999 119.285 4.714 RESID 338 (C): HA 4.333 4.333 3.894 0.439 RESID 338 (C): C 176.704 176.704 176.324 0.380 RESID 338 (C): CA 61.911 61.911 61.821 0.090 RESID 338 (C): CB 31.093 31.093 27.049 4.044 RESID 338 (C): H 7.242 7.242 7.505 -0.263 RESID 339 (L): N 119.805 119.805 120.806 -1.001 RESID 339 (L): HA 3.905 3.905 4.140 -0.235 RESID 339 (L): C 174.380 174.380 176.505 -2.125 RESID 339 (L): CA 55.500 55.500 56.956 -1.456 RESID 339 (L): CB 44.091 44.091 42.418 1.673 RESID 339 (L): H 6.373 6.373 7.568 -1.195 RESID 340 (I): N 118.573 118.573 110.635 7.938 RESID 340 (I): HA 4.187 4.187 4.601 -0.414 RESID 340 (I): C 175.079 175.079 174.001 1.078 RESID 340 (I): CA 57.800 57.800 57.827 -0.027 RESID 340 (I): CB 40.240 40.240 39.537 0.703 RESID 340 (I): H 7.902 7.902 7.338 0.564 RESID 342 (P): CA 62.879 62.879 64.350 -1.472 RESID 342 (P): CB 32.179 32.179 31.777 0.402 RESID 343 (L): N 120.513 120.513 118.140 2.373 RESID 343 (L): HA 4.409 4.409 4.560 -0.151 RESID 343 (L): C 177.584 177.584 176.235 1.349 RESID 343 (L): CA 53.509 53.509 53.480 0.029 RESID 343 (L): CB 43.383 43.383 45.248 -1.865 RESID 343 (L): H 7.545 7.545 7.834 -0.289 RESID 344 (H): HA 4.348 4.348 4.299 0.049 RESID 344 (H): CA 57.627 57.627 55.971 1.655 RESID 344 (H): CB 30.363 30.363 29.982 0.381 RESID 345 (D): N 117.422 117.422 120.874 -3.452 RESID 345 (D): HA 4.740 4.740 4.725 0.015 RESID 345 (D): C 174.506 174.506 176.881 -2.375 RESID 345 (D): CA 52.254 52.254 53.868 -1.615 RESID 345 (D): CB 43.198 43.198 41.113 2.085 RESID 345 (D): H 7.611 7.611 8.420 -0.809 RESID 346 (V): N 123.018 123.018 122.108 0.910 RESID 346 (V): HA 3.820 3.820 4.242 -0.422 RESID 346 (V): C 174.750 174.750 174.833 -0.083 RESID 346 (V): CA 60.735 60.735 59.984 0.750 RESID 346 (V): CB 32.284 32.284 31.703 0.581 RESID 346 (V): H 8.531 8.531 7.940 0.591 RESID 347 (P): HA 4.345 4.345 4.475 -0.130 RESID 347 (P): CA 62.910 62.910 63.279 -0.369 RESID 347 (P): CB 32.179 32.179 31.725 0.454 RESID 348 (K): N 122.040 122.040 122.176 -0.136 RESID 348 (K): HA 4.265 4.265 3.968 0.297 RESID 348 (K): C 176.355 176.355 177.017 -0.662 RESID 348 (K): CA 55.928 55.928 57.178 -1.250 RESID 348 (K): CB 32.714 32.714 31.570 1.144 RESID 348 (K): H 8.483 8.483 8.476 0.007 RESID 349 (G): N 110.439 110.439 109.291 1.148 RESID 349 (G): C 177.224 177.224 173.821 3.403 RESID 349 (G): CA 44.732 44.732 45.328 -0.596 RESID 349 (G): H 8.103 8.103 8.356 -0.253 RESID 350 (D): N 121.630 121.630 122.196 -0.566 RESID 350 (D): HA 4.542 4.542 4.515 0.027 RESID 350 (D): C 172.943 172.943 176.411 -3.468 RESID 350 (D): CA 54.611 54.611 54.254 0.357 RESID 350 (D): CB 41.333 41.333 41.599 -0.266 RESID 350 (D): H 8.253 8.253 8.097 0.156 RESID 351 (W): N 126.420 126.420 124.323 2.097 RESID 351 (W): HA 4.336 4.336 4.673 -0.337 RESID 351 (W): C 175.474 175.474 175.146 0.328 RESID 351 (W): CA 60.012 60.012 57.243 2.769 RESID 351 (W): CB 30.379 30.379 30.978 -0.599 RESID 351 (W): H 9.050 9.050 8.587 0.463 RESID 352 (R): N 125.212 125.212 124.747 0.465 RESID 352 (R): HA 4.915 4.915 4.519 0.396 RESID 352 (R): C 173.419 173.419 174.963 -1.544 RESID 352 (R): CA 52.612 52.612 54.516 -1.904 RESID 352 (R): CB 33.712 33.712 33.489 0.223 RESID 352 (R): H 6.581 6.581 7.674 -1.093 RESID 353 (C): N 126.478 126.478 123.673 2.805 RESID 353 (C): HA 3.573 3.573 4.455 -0.881 RESID 353 (C): C 173.614 173.614 175.814 -2.200 RESID 353 (C): CA 56.747 56.747 57.310 -0.563 RESID 353 (C): CB 29.965 29.965 26.263 3.702 RESID 353 (C): H 8.982 8.982 8.657 0.325 RESID 354 (P): CA 65.437 65.437 65.368 0.069 RESID 354 (P): CB 32.226 32.226 31.691 0.535 RESID 355 (K): N 119.965 119.965 116.197 3.768 RESID 355 (K): HA 4.006 4.006 4.139 -0.133 RESID 355 (K): C 179.592 179.592 178.500 1.092 RESID 355 (K): CA 59.630 59.630 58.972 0.658 RESID 355 (K): CB 32.384 32.384 31.195 1.189 RESID 355 (K): H 7.800 7.800 8.350 -0.550 RESID 356 (C): N 125.452 125.452 118.981 6.471 RESID 356 (C): HA 3.771 3.771 4.300 -0.529 RESID 356 (C): C 179.399 179.399 177.010 2.389 RESID 356 (C): CA 65.376 65.376 61.975 3.401 RESID 356 (C): CB 28.206 28.206 25.773 2.433 RESID 356 (C): H 8.513 8.513 7.823 0.690 RESID 357 (L): N 120.480 120.480 122.261 -1.781 RESID 357 (L): HA 3.869 3.869 3.920 -0.051 RESID 357 (L): C 179.011 179.011 178.481 0.530 RESID 357 (L): CA 56.974 56.974 57.743 -0.769 RESID 357 (L): CB 41.807 41.807 41.675 0.132 RESID 357 (L): H 8.181 8.181 8.025 0.156 RESID 358 (A): N 121.422 121.422 121.106 0.316 RESID 358 (A): HA 4.098 4.098 4.009 0.089 RESID 358 (A): C 178.803 178.803 178.945 -0.142 RESID 358 (A): CA 53.684 53.684 54.362 -0.679 RESID 358 (A): CB 18.262 18.262 18.236 0.026 RESID 358 (A): H 7.422 7.422 7.793 -0.371 RESID 359 (Q): N 117.550 117.550 117.191 0.359 RESID 359 (Q): HA 4.110 4.110 4.080 0.030 RESID 359 (Q): C 178.826 178.826 176.410 2.416 RESID 359 (Q): CA 56.722 56.722 56.459 0.263 RESID 359 (Q): CB 29.099 29.099 28.909 0.190 RESID 359 (Q): H 7.545 7.545 7.930 -0.385 N HA C CA CB H RESID 308 (D): 3.943 -0.217 -1.303 0.339 0.010 0.010 RESID 309 (L): 0.238 0.065 -1.582 -1.626 0.452 -0.494 RESID 310 (Y): 3.349 -0.092 1.909 -0.334 -0.920 0.244 RESID 311 (V): -1.089 -0.884 0.492 0.755 -0.045 -0.431 RESID 312 (C): 4.390 -0.674 -2.346 -0.107 5.481 -1.084 RESID 313 (L): 3.218 -0.065 -0.557 -0.638 1.212 0.253 RESID 314 (L): 1.666 0.278 0.138 -0.380 0.748 0.516 RESID 315 (C): 2.621 0.179 2.461 -0.916 0.896 0.390 RESID 316 (G): 3.033 ----- 3.935 1.126 ----- -0.798 RESID 317 (S): 2.320 0.021 -1.087 -0.075 -1.202 0.752 RESID 318 (G): 6.258 ----- -0.858 -1.313 ----- 0.001 RESID 319 (N): -2.946 0.278 -2.576 -3.610 0.370 -0.484 RESID 320 (D): -1.287 -0.167 -4.634 -0.097 0.185 0.644 RESID 321 (E): -2.711 -0.266 -1.022 0.851 -0.908 0.790 RESID 322 (D): -0.680 -0.154 0.841 -0.985 -1.596 1.223 RESID 323 (R): 1.882 -0.172 0.479 -0.639 -1.064 0.096 RESID 324 (L): 0.175 -0.144 -1.474 -0.932 0.523 -0.423 RESID 325 (L): -1.258 -0.539 0.067 0.043 -1.727 -0.052 RESID 326 (L): -3.541 ----- -0.489 -0.155 -0.337 0.022 RESID 327 (C): 0.889 -0.508 -0.166 3.140 3.863 0.070 RESID 328 (D): 0.710 0.133 -0.877 -0.250 1.133 -0.671 RESID 329 (G): 7.418 ----- 2.523 -0.352 ----- 1.483 RESID 330 (C): 5.118 0.171 1.992 1.262 3.985 0.099 RESID 331 (D): -0.642 -0.267 -0.039 2.870 0.256 -0.358 RESID 332 (D): 1.282 0.096 -0.311 0.637 0.978 0.651 RESID 333 (S): -2.566 0.521 1.745 -0.330 -0.455 -0.464 RESID 334 (Y): 0.221 0.576 -1.454 0.818 4.492 0.294 RESID 335 (H): 2.822 -0.135 -1.282 2.287 -0.082 0.473 RESID 336 (T): -2.622 -0.483 3.787 -0.722 -2.723 0.016 RESID 337 (F): -1.848 -0.918 1.644 0.020 -0.778 -1.263 RESID 338 (C): 4.714 0.439 0.380 0.090 4.044 -0.263 RESID 339 (L): -1.001 -0.235 -2.125 -1.456 1.673 -1.195 RESID 340 (I): 7.938 -0.414 1.078 -0.027 0.703 0.564 RESID 342 (P): ----- ----- ----- -1.472 0.402 ----- RESID 343 (L): 2.373 -0.151 1.349 0.029 -1.865 -0.289 RESID 344 (H): ----- 0.049 ----- 1.655 0.381 ----- RESID 345 (D): -3.452 0.015 -2.375 -1.615 2.085 -0.809 RESID 346 (V): 0.910 -0.422 -0.083 0.750 0.581 0.591 RESID 347 (P): ----- -0.130 ----- -0.369 0.454 ----- RESID 348 (K): -0.136 0.297 -0.662 -1.250 1.144 0.007 RESID 349 (G): 1.148 ----- 3.403 -0.596 ----- -0.253 RESID 350 (D): -0.566 0.027 -3.468 0.357 -0.266 0.156 RESID 351 (W): 2.097 -0.337 0.328 2.769 -0.599 0.463 RESID 352 (R): 0.465 0.396 -1.544 -1.904 0.223 -1.093 RESID 353 (C): 2.805 -0.881 -2.200 -0.563 3.702 0.325 RESID 354 (P): ----- ----- ----- 0.069 0.535 ----- RESID 355 (K): 3.768 -0.133 1.092 0.658 1.189 -0.550 RESID 356 (C): 6.471 -0.529 2.389 3.401 2.433 0.690 RESID 357 (L): -1.781 -0.051 0.530 -0.769 0.132 0.156 RESID 358 (A): 0.316 0.089 -0.142 -0.679 0.026 -0.371 RESID 359 (Q): 0.359 0.030 2.416 0.263 0.190 -0.385 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 48 Average Difference: -1.156 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 45 Average Difference: 0.116 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.862 ppm Count: 48 Average Difference: -0.047 +/- 1.881 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 52 Average Difference: 0.037 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 48 Average Difference: -0.647 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 48 Average Difference: 0.025 +/- 0.609 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 307 (V): N 118.179 118.179 120.539 -2.360 RESID 307 (V): HA 3.991 3.991 3.832 0.159 RESID 307 (V): C 177.476 177.476 176.340 1.136 RESID 307 (V): CA 62.065 62.065 65.370 -3.305 RESID 307 (V): CB 32.788 32.788 31.763 1.025 RESID 307 (V): H 7.872 7.872 8.670 -0.798 RESID 308 (D): N 123.079 123.079 116.205 6.874 RESID 308 (D): HA 4.404 4.404 4.838 -0.434 RESID 308 (D): C 175.590 175.590 177.273 -1.683 RESID 308 (D): CA 54.414 54.414 54.345 0.069 RESID 308 (D): CB 41.163 41.163 39.645 1.518 RESID 308 (D): H 8.107 8.107 8.568 -0.461 RESID 309 (L): N 121.827 121.827 120.284 1.543 RESID 309 (L): HA 4.122 4.122 4.004 0.118 RESID 309 (L): C 175.120 175.120 176.015 -0.895 RESID 309 (L): CA 54.941 54.941 57.123 -2.183 RESID 309 (L): CB 42.747 42.747 42.727 0.020 RESID 309 (L): H 7.782 7.782 7.535 0.247 RESID 310 (Y): N 121.643 121.643 117.299 4.344 RESID 310 (Y): HA 4.488 4.488 4.600 -0.112 RESID 310 (Y): C 176.521 176.521 174.731 1.790 RESID 310 (Y): CA 57.274 57.274 58.047 -0.773 RESID 310 (Y): CB 38.499 38.499 39.521 -1.022 RESID 310 (Y): H 7.972 7.972 7.549 0.423 RESID 311 (V): N 116.085 116.085 116.382 -0.297 RESID 311 (V): HA 3.942 3.942 4.551 -0.609 RESID 311 (V): C 174.625 174.625 174.066 0.559 RESID 311 (V): CA 59.412 59.412 59.566 -0.154 RESID 311 (V): CB 35.267 35.267 35.838 -0.571 RESID 311 (V): H 7.770 7.770 8.117 -0.347 RESID 312 (C): N 125.869 125.869 121.274 4.595 RESID 312 (C): HA 3.687 3.687 4.310 -0.623 RESID 312 (C): C 173.885 173.885 175.888 -2.003 RESID 312 (C): CA 58.177 58.177 58.086 0.091 RESID 312 (C): CB 31.625 31.625 26.201 5.424 RESID 312 (C): H 7.352 7.352 8.317 -0.965 RESID 313 (L): N 131.350 131.350 127.328 4.022 RESID 313 (L): HA 3.837 3.837 4.109 -0.272 RESID 313 (L): C 177.490 177.490 178.271 -0.781 RESID 313 (L): CA 57.097 57.097 57.542 -0.445 RESID 313 (L): CB 42.940 42.940 41.623 1.317 RESID 313 (L): H 8.618 8.618 8.534 0.084 RESID 314 (L): N 118.835 118.835 116.934 1.901 RESID 314 (L): HA 4.379 4.379 4.046 0.333 RESID 314 (L): C 178.028 178.028 177.790 0.238 RESID 314 (L): CA 56.444 56.444 56.941 -0.497 RESID 314 (L): CB 42.651 42.651 41.872 0.779 RESID 314 (L): H 8.416 8.416 7.959 0.457 RESID 315 (C): N 117.699 117.699 113.303 4.396 RESID 315 (C): HA 4.987 4.987 4.635 0.352 RESID 315 (C): C 178.187 178.187 174.912 3.275 RESID 315 (C): CA 58.518 58.518 58.245 0.273 RESID 315 (C): CB 31.441 31.441 30.084 1.357 RESID 315 (C): H 8.083 8.083 7.357 0.726 RESID 316 (G): N 113.759 113.759 110.309 3.450 RESID 316 (G): C 177.322 177.322 175.298 2.024 RESID 316 (G): CA 46.379 46.379 45.402 0.977 RESID 316 (G): H 7.964 7.964 8.318 -0.354 RESID 317 (S): N 116.224 116.224 115.251 0.973 RESID 317 (S): HA 4.799 4.799 4.315 0.484 RESID 317 (S): C 173.213 173.213 176.150 -2.937 RESID 317 (S): CA 56.714 56.714 60.129 -3.415 RESID 317 (S): CB 65.016 65.016 63.492 1.524 RESID 317 (S): H 8.396 8.396 8.424 -0.028 RESID 318 (G): N 115.779 115.779 107.500 8.279 RESID 318 (G): C 175.280 175.280 175.319 -0.039 RESID 318 (G): CA 44.964 44.964 45.482 -0.518 RESID 318 (G): H 8.995 8.995 8.731 0.264 RESID 319 (N): N 117.359 117.359 117.364 -0.005 RESID 319 (N): HA 4.755 4.755 4.777 -0.022 RESID 319 (N): C 174.299 174.299 175.299 -1.000 RESID 319 (N): CA 52.580 52.580 54.055 -1.475 RESID 319 (N): CB 38.665 38.665 38.972 -0.307 RESID 319 (N): H 8.100 8.100 8.241 -0.141 RESID 320 (D): N 117.365 117.365 120.883 -3.518 RESID 320 (D): HA 4.273 4.273 4.681 -0.408 RESID 320 (D): C 173.489 173.489 177.445 -3.956 RESID 320 (D): CA 55.882 55.882 55.013 0.869 RESID 320 (D): CB 40.111 40.111 39.549 0.562 RESID 320 (D): H 9.018 9.018 8.736 0.282 RESID 321 (E): N 117.886 117.886 119.900 -2.014 RESID 321 (E): HA 3.803 3.803 4.090 -0.287 RESID 321 (E): C 177.041 177.041 178.572 -1.531 RESID 321 (E): CA 59.903 59.903 58.994 0.909 RESID 321 (E): CB 28.634 28.634 29.346 -0.712 RESID 321 (E): H 9.270 9.270 8.089 1.181 RESID 322 (D): N 118.832 118.832 120.004 -1.172 RESID 322 (D): HA 4.357 4.357 4.511 -0.154 RESID 322 (D): C 178.105 178.105 177.595 0.510 RESID 322 (D): CA 55.433 55.433 56.593 -1.160 RESID 322 (D): CB 39.282 39.282 40.715 -1.433 RESID 322 (D): H 8.963 8.963 7.929 1.034 RESID 323 (R): N 119.537 119.537 116.192 3.345 RESID 323 (R): HA 4.305 4.305 4.580 -0.275 RESID 323 (R): C 176.878 176.878 174.960 1.918 RESID 323 (R): CA 54.828 54.828 55.017 -0.190 RESID 323 (R): CB 30.492 30.492 31.140 -0.648 RESID 323 (R): H 8.036 8.036 7.912 0.124 RESID 324 (L): N 122.512 122.512 122.697 -0.185 RESID 324 (L): HA 4.128 4.128 4.429 -0.301 RESID 324 (L): C 173.644 173.644 175.682 -2.038 RESID 324 (L): CA 54.516 54.516 55.059 -0.543 RESID 324 (L): CB 43.186 43.186 42.650 0.536 RESID 324 (L): H 7.184 7.184 7.414 -0.230 RESID 325 (L): N 127.850 127.850 129.163 -1.313 RESID 325 (L): HA 4.085 4.085 4.599 -0.514 RESID 325 (L): C 174.639 174.639 174.747 -0.108 RESID 325 (L): CA 53.501 53.501 53.585 -0.084 RESID 325 (L): CB 42.882 42.882 44.514 -1.632 RESID 325 (L): H 8.663 8.663 8.919 -0.256 RESID 326 (L): N 123.988 123.988 126.991 -3.003 RESID 326 (L): C 175.138 175.138 175.494 -0.356 RESID 326 (L): CA 53.510 53.510 53.986 -0.476 RESID 326 (L): CB 43.439 43.439 43.704 -0.265 RESID 326 (L): H 8.139 8.139 8.137 0.002 RESID 327 (C): N 129.096 129.096 128.054 1.042 RESID 327 (C): HA 4.669 4.669 4.990 -0.321 RESID 327 (C): C 176.283 176.283 176.114 0.169 RESID 327 (C): CA 60.241 60.241 57.697 2.544 RESID 327 (C): CB 30.977 30.977 26.683 4.294 RESID 327 (C): H 8.955 8.955 8.495 0.460 RESID 328 (D): N 130.207 130.207 129.654 0.553 RESID 328 (D): HA 4.548 4.548 4.463 0.085 RESID 328 (D): C 176.845 176.845 177.854 -1.009 RESID 328 (D): CA 56.716 56.716 56.627 0.089 RESID 328 (D): CB 41.709 41.709 40.821 0.888 RESID 328 (D): H 9.120 9.120 9.924 -0.804 RESID 329 (G): N 113.572 113.572 106.585 6.987 RESID 329 (G): C 176.990 176.990 174.345 2.645 RESID 329 (G): CA 46.091 46.091 46.055 0.036 RESID 329 (G): H 9.925 9.925 8.471 1.454 RESID 330 (C): N 120.909 120.909 116.189 4.720 RESID 330 (C): HA 4.750 4.750 4.671 0.079 RESID 330 (C): C 174.598 174.598 172.745 1.853 RESID 330 (C): CA 58.591 58.591 56.995 1.596 RESID 330 (C): CB 32.793 32.793 29.559 3.234 RESID 330 (C): H 7.754 7.754 7.675 0.079 RESID 331 (D): N 119.370 119.370 122.657 -3.287 RESID 331 (D): HA 4.630 4.630 4.428 0.202 RESID 331 (D): C 175.019 175.019 175.090 -0.071 RESID 331 (D): CA 56.240 56.240 55.317 0.923 RESID 331 (D): CB 41.098 41.098 39.836 1.262 RESID 331 (D): H 8.124 8.124 8.459 -0.335 RESID 332 (D): N 123.056 123.056 125.496 -2.440 RESID 332 (D): HA 4.784 4.784 4.817 -0.033 RESID 332 (D): C 174.899 174.899 174.347 0.552 RESID 332 (D): CA 55.577 55.577 53.629 1.948 RESID 332 (D): CB 42.723 42.723 44.574 -1.851 RESID 332 (D): H 8.655 8.655 8.033 0.622 RESID 333 (S): N 114.384 114.384 121.303 -6.919 RESID 333 (S): HA 5.805 5.805 5.258 0.547 RESID 333 (S): C 175.056 175.056 173.065 1.991 RESID 333 (S): CA 56.956 56.956 57.111 -0.155 RESID 333 (S): CB 65.816 65.816 65.564 0.252 RESID 333 (S): H 8.048 8.048 8.495 -0.447 RESID 334 (Y): N 119.063 119.063 118.624 0.439 RESID 334 (Y): HA 5.348 5.348 4.797 0.551 RESID 334 (Y): C 172.769 172.769 174.299 -1.530 RESID 334 (Y): CA 56.301 56.301 55.142 1.159 RESID 334 (Y): CB 44.519 44.519 39.842 4.677 RESID 334 (Y): H 8.524 8.524 7.970 0.554 RESID 335 (H): N 122.478 122.478 119.568 2.910 RESID 335 (H): HA 5.073 5.073 4.875 0.198 RESID 335 (H): C 176.248 176.248 177.034 -0.786 RESID 335 (H): CA 57.819 57.819 55.855 1.964 RESID 335 (H): CB 30.751 30.751 30.653 0.098 RESID 335 (H): H 9.094 9.094 7.832 1.262 RESID 336 (T): N 113.249 113.249 114.729 -1.480 RESID 336 (T): HA 3.540 3.540 4.106 -0.566 RESID 336 (T): C 178.618 178.618 174.955 3.663 RESID 336 (T): CA 64.925 64.925 65.323 -0.398 RESID 336 (T): CB 66.144 66.144 69.201 -3.057 RESID 336 (T): H 8.774 8.774 8.213 0.561 RESID 337 (F): N 111.508 111.508 114.198 -2.690 RESID 337 (F): HA 4.614 4.614 5.087 -0.473 RESID 337 (F): C 176.411 176.411 175.133 1.278 RESID 337 (F): CA 56.120 56.120 55.362 0.758 RESID 337 (F): CB 37.613 37.613 39.247 -1.634 RESID 337 (F): H 6.404 6.404 7.359 -0.955 RESID 338 (C): N 123.999 123.999 119.491 4.508 RESID 338 (C): HA 4.333 4.333 4.636 -0.303 RESID 338 (C): C 176.704 176.704 173.742 2.962 RESID 338 (C): CA 61.911 61.911 57.601 4.310 RESID 338 (C): CB 31.093 31.093 26.961 4.132 RESID 338 (C): H 7.242 7.242 7.267 -0.025 RESID 339 (L): N 119.805 119.805 120.096 -0.291 RESID 339 (L): HA 3.905 3.905 4.312 -0.407 RESID 339 (L): C 174.380 174.380 174.674 -0.294 RESID 339 (L): CA 55.500 55.500 55.754 -0.254 RESID 339 (L): CB 44.091 44.091 43.682 0.409 RESID 339 (L): H 6.373 6.373 7.494 -1.121 RESID 340 (I): N 118.573 118.573 115.246 3.327 RESID 340 (I): HA 4.187 4.187 4.193 -0.006 RESID 340 (I): C 175.079 175.079 174.026 1.053 RESID 340 (I): CA 57.800 57.800 57.537 0.263 RESID 340 (I): CB 40.240 40.240 38.783 1.457 RESID 340 (I): H 7.902 7.902 7.224 0.678 RESID 342 (P): CA 62.879 62.879 63.898 -1.019 RESID 342 (P): CB 32.179 32.179 32.100 0.079 RESID 343 (L): N 120.513 120.513 119.311 1.202 RESID 343 (L): HA 4.409 4.409 4.507 -0.098 RESID 343 (L): C 177.584 177.584 177.204 0.380 RESID 343 (L): CA 53.509 53.509 54.381 -0.872 RESID 343 (L): CB 43.383 43.383 43.104 0.279 RESID 343 (L): H 7.545 7.545 7.821 -0.276 RESID 344 (H): HA 4.348 4.348 4.350 -0.002 RESID 344 (H): CA 57.627 57.627 58.843 -1.216 RESID 344 (H): CB 30.363 30.363 30.020 0.343 RESID 345 (D): N 117.422 117.422 118.549 -1.127 RESID 345 (D): HA 4.740 4.740 4.774 -0.034 RESID 345 (D): C 174.506 174.506 176.175 -1.669 RESID 345 (D): CA 52.254 52.254 54.163 -1.909 RESID 345 (D): CB 43.198 43.198 41.386 1.812 RESID 345 (D): H 7.611 7.611 8.161 -0.550 RESID 346 (V): N 123.018 123.018 119.065 3.953 RESID 346 (V): HA 3.820 3.820 4.464 -0.644 RESID 346 (V): C 174.750 174.750 174.669 0.081 RESID 346 (V): CA 60.735 60.735 59.188 1.546 RESID 346 (V): CB 32.284 32.284 31.637 0.646 RESID 346 (V): H 8.531 8.531 8.202 0.329 RESID 347 (P): HA 4.345 4.345 4.597 -0.252 RESID 347 (P): CA 62.910 62.910 62.925 -0.015 RESID 347 (P): CB 32.179 32.179 32.484 -0.305 RESID 348 (K): N 122.040 122.040 120.733 1.307 RESID 348 (K): HA 4.265 4.265 4.153 0.112 RESID 348 (K): C 176.355 176.355 178.024 -1.669 RESID 348 (K): CA 55.928 55.928 57.658 -1.730 RESID 348 (K): CB 32.714 32.714 32.413 0.302 RESID 348 (K): H 8.483 8.483 8.467 0.016 RESID 349 (G): N 110.439 110.439 107.963 2.476 RESID 349 (G): C 177.224 177.224 173.182 4.042 RESID 349 (G): CA 44.732 44.732 43.803 0.929 RESID 349 (G): H 8.103 8.103 7.683 0.420 RESID 350 (D): N 121.630 121.630 119.162 2.468 RESID 350 (D): HA 4.542 4.542 4.585 -0.043 RESID 350 (D): C 172.943 172.943 175.815 -2.872 RESID 350 (D): CA 54.611 54.611 53.886 0.725 RESID 350 (D): CB 41.333 41.333 41.724 -0.391 RESID 350 (D): H 8.253 8.253 8.359 -0.106 RESID 351 (W): N 126.420 126.420 124.544 1.876 RESID 351 (W): HA 4.336 4.336 4.662 -0.326 RESID 351 (W): C 175.474 175.474 175.662 -0.188 RESID 351 (W): CA 60.012 60.012 57.951 2.061 RESID 351 (W): CB 30.379 30.379 30.751 -0.372 RESID 351 (W): H 9.050 9.050 8.630 0.420 RESID 352 (R): N 125.212 125.212 124.929 0.283 RESID 352 (R): HA 4.915 4.915 4.745 0.170 RESID 352 (R): C 173.419 173.419 175.102 -1.683 RESID 352 (R): CA 52.612 52.612 54.496 -1.884 RESID 352 (R): CB 33.712 33.712 33.440 0.272 RESID 352 (R): H 6.581 6.581 7.799 -1.218 RESID 353 (C): N 126.478 126.478 123.536 2.942 RESID 353 (C): HA 3.573 3.573 4.710 -1.137 RESID 353 (C): C 173.614 173.614 175.904 -2.290 RESID 353 (C): CA 56.747 56.747 57.300 -0.553 RESID 353 (C): CB 29.965 29.965 26.299 3.667 RESID 353 (C): H 8.982 8.982 8.794 0.188 RESID 354 (P): CA 65.437 65.437 65.675 -0.239 RESID 354 (P): CB 32.226 32.226 31.763 0.463 RESID 355 (K): N 119.965 119.965 116.962 3.003 RESID 355 (K): HA 4.006 4.006 4.140 -0.134 RESID 355 (K): C 179.592 179.592 178.416 1.176 RESID 355 (K): CA 59.630 59.630 58.888 0.742 RESID 355 (K): CB 32.384 32.384 31.109 1.275 RESID 355 (K): H 7.800 7.800 8.401 -0.601 RESID 356 (C): N 125.452 125.452 117.416 8.036 RESID 356 (C): HA 3.771 3.771 4.378 -0.607 RESID 356 (C): C 179.399 179.399 177.052 2.347 RESID 356 (C): CA 65.376 65.376 60.442 4.934 RESID 356 (C): CB 28.206 28.206 25.686 2.520 RESID 356 (C): H 8.513 8.513 7.765 0.748 RESID 357 (L): N 120.480 120.480 123.228 -2.748 RESID 357 (L): HA 3.869 3.869 3.960 -0.091 RESID 357 (L): C 179.011 179.011 178.647 0.364 RESID 357 (L): CA 56.974 56.974 57.556 -0.582 RESID 357 (L): CB 41.807 41.807 41.703 0.104 RESID 357 (L): H 8.181 8.181 7.692 0.489 RESID 358 (A): N 121.422 121.422 121.129 0.293 RESID 358 (A): HA 4.098 4.098 4.037 0.061 RESID 358 (A): C 178.803 178.803 178.925 -0.122 RESID 358 (A): CA 53.684 53.684 54.446 -0.762 RESID 358 (A): CB 18.262 18.262 18.086 0.176 RESID 358 (A): H 7.422 7.422 7.859 -0.437 RESID 359 (Q): N 117.550 117.550 117.841 -0.291 RESID 359 (Q): HA 4.110 4.110 4.073 0.037 RESID 359 (Q): C 178.826 178.826 176.893 1.933 RESID 359 (Q): CA 56.722 56.722 57.185 -0.463 RESID 359 (Q): CB 29.099 29.099 28.956 0.143 RESID 359 (Q): H 7.545 7.545 7.941 -0.396 N HA C CA CB H RESID 308 (D): 6.874 -0.434 -1.683 0.069 1.518 -0.461 RESID 309 (L): 1.543 0.118 -0.895 -2.183 0.020 0.247 RESID 310 (Y): 4.344 -0.112 1.790 -0.773 -1.022 0.423 RESID 311 (V): -0.297 -0.609 0.559 -0.154 -0.571 -0.347 RESID 312 (C): 4.595 -0.623 -2.003 0.091 5.424 -0.965 RESID 313 (L): 4.022 -0.272 -0.781 -0.445 1.317 0.084 RESID 314 (L): 1.901 0.333 0.238 -0.497 0.779 0.457 RESID 315 (C): 4.396 0.352 3.275 0.273 1.357 0.726 RESID 316 (G): 3.450 ----- 2.024 0.977 ----- -0.354 RESID 317 (S): 0.973 0.484 -2.937 -3.415 1.524 -0.028 RESID 318 (G): 8.279 ----- -0.039 -0.518 ----- 0.264 RESID 319 (N): -0.005 -0.022 -1.000 -1.475 -0.307 -0.141 RESID 320 (D): -3.518 -0.408 -3.956 0.869 0.562 0.282 RESID 321 (E): -2.014 -0.287 -1.531 0.909 -0.712 1.181 RESID 322 (D): -1.172 -0.154 0.510 -1.160 -1.433 1.034 RESID 323 (R): 3.345 -0.275 1.918 -0.190 -0.648 0.124 RESID 324 (L): -0.185 -0.301 -2.038 -0.543 0.536 -0.230 RESID 325 (L): -1.313 -0.514 -0.108 -0.084 -1.632 -0.256 RESID 326 (L): -3.003 ----- -0.356 -0.476 -0.265 0.002 RESID 327 (C): 1.042 -0.321 0.169 2.544 4.294 0.460 RESID 328 (D): 0.553 0.085 -1.009 0.089 0.888 -0.804 RESID 329 (G): 6.987 ----- 2.645 0.036 ----- 1.454 RESID 330 (C): 4.720 0.079 1.853 1.596 3.234 0.079 RESID 331 (D): -3.287 0.202 -0.071 0.923 1.262 -0.335 RESID 332 (D): -2.440 -0.033 0.552 1.948 -1.851 0.622 RESID 333 (S): -6.919 0.547 1.991 -0.155 0.252 -0.447 RESID 334 (Y): 0.439 0.551 -1.530 1.159 4.677 0.554 RESID 335 (H): 2.910 0.198 -0.786 1.964 0.098 1.262 RESID 336 (T): -1.480 -0.566 3.663 -0.398 -3.057 0.561 RESID 337 (F): -2.690 -0.473 1.278 0.758 -1.634 -0.955 RESID 338 (C): 4.508 -0.303 2.962 4.310 4.132 -0.025 RESID 339 (L): -0.291 -0.407 -0.294 -0.254 0.409 -1.121 RESID 340 (I): 3.327 -0.006 1.053 0.263 1.457 0.678 RESID 342 (P): ----- ----- ----- -1.019 0.079 ----- RESID 343 (L): 1.202 -0.098 0.380 -0.872 0.279 -0.276 RESID 344 (H): ----- -0.002 ----- -1.216 0.343 ----- RESID 345 (D): -1.127 -0.034 -1.669 -1.909 1.812 -0.550 RESID 346 (V): 3.953 -0.644 0.081 1.546 0.646 0.329 RESID 347 (P): ----- -0.252 ----- -0.015 -0.305 ----- RESID 348 (K): 1.307 0.112 -1.669 -1.730 0.302 0.016 RESID 349 (G): 2.476 ----- 4.042 0.929 ----- 0.420 RESID 350 (D): 2.468 -0.043 -2.872 0.725 -0.391 -0.106 RESID 351 (W): 1.876 -0.326 -0.188 2.061 -0.372 0.420 RESID 352 (R): 0.283 0.170 -1.683 -1.884 0.272 -1.218 RESID 353 (C): 2.942 -1.137 -2.290 -0.553 3.667 0.188 RESID 354 (P): ----- ----- ----- -0.239 0.463 ----- RESID 355 (K): 3.003 -0.134 1.176 0.742 1.275 -0.601 RESID 356 (C): 8.036 -0.607 2.347 4.934 2.520 0.748 RESID 357 (L): -2.748 -0.091 0.364 -0.582 0.104 0.489 RESID 358 (A): 0.293 0.061 -0.122 -0.762 0.176 -0.437 RESID 359 (Q): -0.291 0.037 1.933 -0.463 0.143 -0.396 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 48 Average Difference: -1.269 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 45 Average Difference: 0.133 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.807 ppm Count: 48 Average Difference: -0.134 +/- 1.821 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 52 Average Difference: -0.047 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 48 Average Difference: -0.680 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 48 Average Difference: -0.047 +/- 0.620 ppm