For BMRB entry 25668: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 108.709 1.504 RESID 314 (G): C 175.036 175.036 174.390 0.646 RESID 314 (G): CA 45.237 45.237 45.198 0.039 RESID 314 (G): H 8.286 8.286 7.877 0.409 RESID 315 (A): N 123.597 123.597 123.900 -0.303 RESID 315 (A): HA 4.365 4.365 4.123 0.242 RESID 315 (A): C 173.676 173.676 177.577 -3.901 RESID 315 (A): CA 58.331 58.331 53.233 5.098 RESID 315 (A): CB 19.049 19.049 19.165 -0.116 RESID 315 (A): H 7.985 7.985 7.688 0.297 RESID 316 (F): N 117.741 117.741 117.102 0.639 RESID 316 (F): HA 4.327 4.327 4.614 -0.287 RESID 316 (F): CA 57.704 57.704 57.252 0.452 RESID 316 (F): CB 39.489 39.489 38.285 1.204 RESID 316 (F): H 8.172 8.172 8.332 -0.160 RESID 317 (S): N 116.831 116.831 117.503 -0.672 RESID 317 (S): HA 4.249 4.249 4.434 -0.185 RESID 317 (S): CB 63.956 63.956 63.690 0.266 RESID 317 (S): H 7.978 7.978 7.633 0.345 RESID 318 (I): N 121.711 121.711 126.041 -4.330 RESID 318 (I): HA 4.121 4.121 4.234 -0.113 RESID 318 (I): CA 61.023 61.023 60.754 0.269 RESID 318 (I): H 7.999 7.999 8.407 -0.408 RESID 319 (N): N 124.034 124.034 127.576 -3.542 RESID 319 (N): HA 4.011 4.011 4.869 -0.858 RESID 319 (N): C 175.455 175.455 173.344 2.111 RESID 319 (N): CA 52.318 52.318 51.787 0.531 RESID 319 (N): CB 38.717 38.717 38.305 0.412 RESID 319 (N): H 8.406 8.406 8.618 -0.212 RESID 321 (A): N 121.486 121.486 127.665 -6.179 RESID 321 (A): HA 4.129 4.129 4.352 -0.223 RESID 321 (A): C 173.805 173.805 178.505 -4.700 RESID 321 (A): CA 53.286 53.286 52.751 0.535 RESID 321 (A): CB 18.592 18.592 19.378 -0.787 RESID 321 (A): H 8.095 8.095 8.439 -0.344 RESID 322 (M): N 118.406 118.406 120.339 -1.933 RESID 322 (M): HA 4.186 4.186 4.233 -0.047 RESID 322 (M): CA 55.893 55.893 58.855 -2.962 RESID 322 (M): CB 32.645 32.645 32.606 0.039 RESID 322 (M): H 7.956 7.956 8.363 -0.407 RESID 323 (M): N 119.678 119.678 117.619 2.059 RESID 323 (M): HA 4.202 4.202 4.303 -0.101 RESID 323 (M): C 176.740 176.740 177.721 -0.981 RESID 323 (M): CA 55.773 55.773 58.196 -2.423 RESID 323 (M): CB 32.697 32.697 31.683 1.014 RESID 323 (M): H 7.925 7.925 8.245 -0.320 RESID 324 (A): N 123.613 123.613 122.665 0.948 RESID 324 (A): HA 4.126 4.126 4.143 -0.017 RESID 324 (A): C 173.502 173.502 179.354 -5.852 RESID 324 (A): CA 53.799 53.799 54.764 -0.965 RESID 324 (A): CB 19.075 19.075 18.125 0.950 RESID 324 (A): H 8.143 8.143 8.089 0.054 RESID 325 (A): CA 53.459 53.459 54.526 -1.067 RESID 325 (A): CB 18.727 18.727 18.481 0.246 RESID 326 (A): N 122.198 122.198 121.376 0.822 RESID 326 (A): HA 4.173 4.173 3.950 0.223 RESID 326 (A): C 173.893 173.893 179.589 -5.696 RESID 326 (A): CA 53.150 53.150 55.064 -1.914 RESID 326 (A): CB 18.727 18.727 18.088 0.639 RESID 326 (A): H 8.016 8.016 7.996 0.020 RESID 327 (Q): N 118.388 118.388 118.127 0.261 RESID 327 (Q): HA 4.112 4.112 4.139 -0.027 RESID 327 (Q): C 178.727 178.727 177.886 0.841 RESID 327 (Q): CA 56.894 56.894 58.315 -1.421 RESID 327 (Q): CB 28.992 28.992 28.756 0.236 RESID 327 (Q): H 8.041 8.041 7.719 0.322 RESID 328 (A): N 123.130 123.130 121.151 1.979 RESID 328 (A): H 8.023 8.023 7.499 0.524 RESID 329 (A): N 121.206 121.206 122.161 -0.955 RESID 329 (A): HA 4.117 4.117 4.110 0.007 RESID 329 (A): CA 52.988 52.988 54.802 -1.814 RESID 329 (A): CB 18.688 18.688 18.134 0.554 RESID 329 (A): H 7.882 7.882 8.222 -0.340 RESID 330 (L): N 119.923 119.923 118.471 1.452 RESID 330 (L): HA 3.966 3.966 4.031 -0.065 RESID 330 (L): CA 55.822 55.822 57.318 -1.496 RESID 330 (L): CB 42.024 42.024 41.505 0.519 RESID 330 (L): H 7.789 7.789 7.609 0.180 RESID 331 (Q): N 120.205 120.205 117.784 2.421 RESID 331 (Q): C 178.048 178.048 177.297 0.751 RESID 331 (Q): H 8.257 8.257 7.866 0.391 RESID 332 (S): N 115.598 115.598 112.077 3.521 RESID 332 (S): HA 4.024 4.024 4.472 -0.448 RESID 332 (S): CA 58.766 58.766 59.225 -0.459 RESID 332 (S): CB 63.685 63.685 63.760 -0.075 RESID 332 (S): H 8.087 8.087 7.686 0.401 RESID 333 (S): N 117.414 117.414 117.393 0.021 RESID 333 (S): HA 4.297 4.297 4.396 -0.099 RESID 333 (S): C 174.391 174.391 174.928 -0.537 RESID 333 (S): CA 61.488 61.488 60.546 0.942 RESID 333 (S): CB 70.684 70.684 63.760 6.924 RESID 333 (S): H 8.096 8.096 7.864 0.232 RESID 334 (W): N 123.619 123.619 118.375 5.244 RESID 334 (W): HA 4.373 4.373 4.988 -0.615 RESID 334 (W): C 172.717 172.717 174.855 -2.138 RESID 334 (W): CA 58.332 58.332 55.931 2.401 RESID 334 (W): CB 32.364 32.364 30.707 1.657 RESID 334 (W): H 7.976 7.976 8.065 -0.089 RESID 335 (G): N 109.393 109.393 108.941 0.452 RESID 335 (G): CA 45.371 45.371 44.651 0.720 RESID 335 (G): H 8.150 8.150 8.313 -0.163 RESID 336 (M): N 120.610 120.610 118.803 1.807 RESID 336 (M): HA 4.589 4.589 4.818 -0.229 RESID 336 (M): C 171.689 171.689 175.555 -3.866 RESID 336 (M): CA 55.536 55.536 53.931 1.605 RESID 336 (M): CB 31.343 31.343 33.040 -1.697 RESID 336 (M): H 7.965 7.965 7.772 0.193 RESID 337 (M): CA 56.006 56.006 53.962 2.044 RESID 337 (M): CB 32.388 32.388 32.957 -0.569 RESID 338 (G): N 109.119 109.119 109.575 -0.456 RESID 338 (G): CA 45.381 45.381 47.375 -1.994 RESID 338 (G): H 8.232 8.232 8.769 -0.537 RESID 339 (M): N 119.625 119.625 117.670 1.955 RESID 339 (M): HA 4.281 4.281 4.454 -0.173 RESID 339 (M): C 179.046 179.046 177.437 1.609 RESID 339 (M): CA 55.693 55.693 55.328 0.365 RESID 339 (M): CB 32.543 32.543 31.561 0.981 RESID 339 (M): H 8.019 8.019 8.064 -0.045 RESID 340 (L): N 122.356 122.356 117.880 4.476 RESID 340 (L): HA 4.221 4.221 4.313 -0.092 RESID 340 (L): C 176.907 176.907 177.608 -0.701 RESID 340 (L): CA 54.983 54.983 55.651 -0.668 RESID 340 (L): CB 42.190 42.190 42.248 -0.058 RESID 340 (L): H 8.118 8.118 7.429 0.689 RESID 341 (A): N 123.935 123.935 121.838 2.097 RESID 341 (A): HA 4.940 4.940 4.509 0.431 RESID 341 (A): C 173.537 173.537 177.403 -3.866 RESID 341 (A): CA 53.490 53.490 51.434 2.056 RESID 341 (A): CB 18.785 18.785 18.512 0.273 RESID 341 (A): H 8.140 8.140 7.508 0.632 RESID 342 (S): N 114.159 114.159 116.550 -2.391 RESID 342 (S): HA 4.163 4.163 4.264 -0.101 RESID 342 (S): CA 58.368 58.368 59.277 -0.909 RESID 342 (S): CB 63.651 63.651 63.382 0.269 RESID 342 (S): H 8.049 8.049 8.576 -0.527 RESID 343 (R): N 123.017 123.017 121.639 1.378 RESID 343 (R): HA 4.395 4.395 4.350 0.045 RESID 343 (R): C 173.676 173.676 175.754 -2.078 RESID 343 (R): CA 56.242 56.242 55.447 0.795 RESID 343 (R): CB 30.502 30.502 28.416 2.086 RESID 343 (R): H 8.325 8.325 7.887 0.438 RESID 344 (Q): N 120.573 120.573 123.152 -2.579 RESID 344 (Q): HA 4.196 4.196 4.391 -0.195 RESID 344 (Q): CA 55.311 55.311 55.482 -0.171 RESID 344 (Q): CB 32.311 32.311 30.452 1.859 RESID 344 (Q): H 8.236 8.236 8.102 0.134 RESID 345 (N): N 119.931 119.931 121.811 -1.880 RESID 345 (N): HA 4.338 4.338 4.802 -0.464 RESID 345 (N): C 172.956 172.956 174.411 -1.455 RESID 345 (N): CA 53.311 53.311 52.832 0.479 RESID 345 (N): CB 38.755 38.755 39.635 -0.880 RESID 345 (N): H 8.296 8.296 8.550 -0.254 RESID 346 (Q): N 120.624 120.624 120.474 0.150 RESID 346 (Q): HA 4.659 4.659 4.584 0.075 RESID 346 (Q): C 175.224 175.224 175.443 -0.219 RESID 346 (Q): CA 55.737 55.737 55.106 0.631 RESID 346 (Q): CB 30.841 30.841 30.384 0.457 RESID 346 (Q): H 8.310 8.310 8.476 -0.166 RESID 347 (S): N 116.925 116.925 120.111 -3.186 RESID 347 (S): HA 4.239 4.239 4.612 -0.373 RESID 347 (S): CA 58.479 58.479 58.408 0.071 RESID 347 (S): CB 63.923 63.923 61.908 2.015 RESID 347 (S): H 8.328 8.328 8.789 -0.461 RESID 348 (G): N 110.652 110.652 113.695 -3.043 RESID 348 (G): C 174.463 174.463 172.013 2.450 RESID 348 (G): CA 44.589 44.589 44.526 0.063 RESID 348 (G): H 8.187 8.187 7.654 0.533 RESID 350 (S): N 116.058 116.058 115.418 0.640 RESID 350 (S): HA 4.335 4.335 4.331 0.004 RESID 350 (S): C 177.406 177.406 176.043 1.363 RESID 350 (S): CA 58.498 58.498 59.973 -1.475 RESID 350 (S): CB 63.823 63.823 63.312 0.511 RESID 350 (S): H 8.452 8.452 7.967 0.485 RESID 351 (G): N 110.491 110.491 110.521 -0.030 RESID 351 (G): C 175.085 175.085 174.175 0.910 RESID 351 (G): H 8.297 8.297 8.114 0.183 RESID 353 (N): CA 53.382 53.382 53.406 -0.024 RESID 353 (N): CB 38.717 38.717 38.680 0.037 RESID 354 (Q): N 120.170 120.170 119.170 1.000 RESID 354 (Q): C 175.280 175.280 176.025 -0.745 RESID 354 (Q): CA 56.096 56.096 56.711 -0.615 RESID 354 (Q): CB 29.082 29.082 29.076 0.006 RESID 354 (Q): H 8.328 8.328 7.572 0.756 RESID 355 (N): N 119.284 119.284 120.186 -0.902 RESID 355 (N): HA 5.490 5.490 4.585 0.905 RESID 355 (N): C 175.833 175.833 175.653 0.180 RESID 355 (N): CA 53.381 53.381 54.220 -0.839 RESID 355 (N): CB 38.717 38.717 38.568 0.149 RESID 355 (N): H 8.410 8.410 8.681 -0.271 RESID 356 (Q): N 118.628 118.628 118.954 -0.326 RESID 356 (Q): HA 4.689 4.689 4.140 0.549 RESID 356 (Q): C 173.976 173.976 176.648 -2.672 RESID 356 (Q): CA 56.026 56.026 57.533 -1.507 RESID 356 (Q): CB 29.080 29.080 28.186 0.894 RESID 356 (Q): H 8.431 8.431 8.195 0.236 RESID 357 (G): N 109.462 109.462 114.602 -5.140 RESID 357 (G): C 176.395 176.395 173.592 2.803 RESID 357 (G): CA 45.274 45.274 44.600 0.674 RESID 357 (G): H 8.373 8.373 8.857 -0.484 RESID 358 (N): N 118.449 118.449 120.174 -1.725 RESID 358 (N): HA 4.599 4.599 4.859 -0.260 RESID 358 (N): C 173.781 173.781 174.600 -0.819 RESID 358 (N): CA 53.230 53.230 52.758 0.472 RESID 358 (N): CB 38.699 38.699 39.205 -0.506 RESID 358 (N): H 8.239 8.239 8.029 0.210 RESID 359 (M): N 120.886 120.886 124.575 -3.689 RESID 359 (M): HA 4.380 4.380 4.761 -0.381 RESID 359 (M): C 175.184 175.184 175.449 -0.265 RESID 359 (M): CA 55.613 55.613 55.163 0.450 RESID 359 (M): CB 32.575 32.575 33.492 -0.917 RESID 359 (M): H 8.298 8.298 8.684 -0.386 N HA C CA CB H RESID 315 (A): -0.303 0.242 -3.901 5.098 -0.116 0.297 RESID 316 (F): 0.639 -0.287 ----- 0.452 1.204 -0.160 RESID 317 (S): -0.672 -0.185 ----- ----- 0.266 0.345 RESID 318 (I): -4.330 -0.113 ----- 0.269 ----- -0.408 RESID 319 (N): -3.542 -0.858 2.111 0.531 0.412 -0.212 RESID 321 (A): -6.179 -0.223 -4.700 0.535 -0.787 -0.344 RESID 322 (M): -1.933 -0.047 ----- -2.962 0.039 -0.407 RESID 323 (M): 2.059 -0.101 -0.981 -2.423 1.014 -0.320 RESID 324 (A): 0.948 -0.017 -5.852 -0.965 0.950 0.054 RESID 325 (A): ----- ----- ----- -1.067 0.246 ----- RESID 326 (A): 0.822 0.223 -5.696 -1.914 0.639 0.020 RESID 327 (Q): 0.261 -0.027 0.841 -1.421 0.236 0.322 RESID 328 (A): 1.979 ----- ----- ----- ----- 0.524 RESID 329 (A): -0.955 0.007 ----- -1.814 0.554 -0.340 RESID 330 (L): 1.452 -0.065 ----- -1.496 0.519 0.180 RESID 331 (Q): 2.421 ----- 0.751 ----- ----- 0.391 RESID 332 (S): 3.521 -0.448 ----- -0.459 -0.075 0.401 RESID 333 (S): 0.021 -0.099 -0.537 0.942 6.924 0.232 RESID 334 (W): 5.244 -0.615 -2.138 2.401 1.657 -0.089 RESID 335 (G): 0.452 ----- ----- 0.720 ----- -0.163 RESID 336 (M): 1.807 -0.229 -3.866 1.605 -1.697 0.193 RESID 337 (M): ----- ----- ----- 2.044 -0.569 ----- RESID 338 (G): -0.456 ----- ----- -1.994 ----- -0.537 RESID 339 (M): 1.955 -0.173 1.609 0.365 0.981 -0.045 RESID 340 (L): 4.476 -0.092 -0.701 -0.668 -0.058 0.689 RESID 341 (A): 2.097 0.431 -3.866 2.056 0.273 0.632 RESID 342 (S): -2.391 -0.101 ----- -0.909 0.269 -0.527 RESID 343 (R): 1.378 0.045 -2.078 0.795 2.086 0.438 RESID 344 (Q): -2.579 -0.195 ----- -0.171 1.859 0.134 RESID 345 (N): -1.880 -0.464 -1.455 0.479 -0.880 -0.254 RESID 346 (Q): 0.150 0.075 -0.219 0.631 0.457 -0.166 RESID 347 (S): -3.186 -0.373 ----- 0.071 2.015 -0.461 RESID 348 (G): -3.043 ----- 2.450 0.063 ----- 0.533 RESID 350 (S): 0.640 0.004 1.363 -1.475 0.511 0.485 RESID 351 (G): -0.030 ----- 0.910 ----- ----- 0.183 RESID 353 (N): ----- ----- ----- -0.024 0.037 ----- RESID 354 (Q): 1.000 ----- -0.745 -0.615 0.006 0.756 RESID 355 (N): -0.902 0.905 0.180 -0.839 0.149 -0.271 RESID 356 (Q): -0.326 0.549 -2.672 -1.507 0.894 0.236 RESID 357 (G): -5.140 ----- 2.803 0.674 ----- -0.484 RESID 358 (N): -1.725 -0.260 -0.819 0.472 -0.506 0.210 RESID 359 (M): -3.689 -0.381 -0.265 0.450 -0.917 -0.386 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 40 Average Difference: 0.211 +/- 2.520 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 39 Average Difference: 0.060 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.585 ppm Count: 27 Average Difference: 0.994 +/- 2.432 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 39 Average Difference: 0.052 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 34 Average Difference: -0.547 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 40 Average Difference: -0.052 +/- 0.375 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 115.130 -4.917 RESID 314 (G): C 175.036 175.036 173.504 1.532 RESID 314 (G): CA 45.237 45.237 44.669 0.569 RESID 314 (G): H 8.286 8.286 8.440 -0.154 RESID 315 (A): N 123.597 123.597 122.641 0.956 RESID 315 (A): HA 4.365 4.365 4.134 0.231 RESID 315 (A): C 173.676 173.676 177.830 -4.154 RESID 315 (A): CA 58.331 58.331 53.301 5.030 RESID 315 (A): CB 19.049 19.049 19.327 -0.278 RESID 315 (A): H 7.985 7.985 7.247 0.738 RESID 316 (F): N 117.741 117.741 116.536 1.205 RESID 316 (F): HA 4.327 4.327 4.463 -0.136 RESID 316 (F): CA 57.704 57.704 57.785 -0.081 RESID 316 (F): CB 39.489 39.489 39.104 0.385 RESID 316 (F): H 8.172 8.172 7.970 0.202 RESID 317 (S): N 116.831 116.831 115.691 1.140 RESID 317 (S): HA 4.249 4.249 4.437 -0.188 RESID 317 (S): CB 63.956 63.956 63.837 0.119 RESID 317 (S): H 7.978 7.978 7.548 0.430 RESID 318 (I): N 121.711 121.711 123.671 -1.960 RESID 318 (I): HA 4.121 4.121 4.105 0.016 RESID 318 (I): CA 61.023 61.023 61.596 -0.574 RESID 318 (I): H 7.999 7.999 8.338 -0.339 RESID 319 (N): N 124.034 124.034 120.869 3.165 RESID 319 (N): HA 4.011 4.011 5.005 -0.994 RESID 319 (N): C 175.455 175.455 173.492 1.963 RESID 319 (N): CA 52.318 52.318 51.545 0.773 RESID 319 (N): CB 38.717 38.717 39.076 -0.359 RESID 319 (N): H 8.406 8.406 7.945 0.461 RESID 321 (A): N 121.486 121.486 122.009 -0.523 RESID 321 (A): HA 4.129 4.129 4.313 -0.184 RESID 321 (A): C 173.805 173.805 179.361 -5.556 RESID 321 (A): CA 53.286 53.286 52.826 0.460 RESID 321 (A): CB 18.592 18.592 19.168 -0.576 RESID 321 (A): H 8.095 8.095 8.132 -0.037 RESID 322 (M): N 118.406 118.406 118.742 -0.336 RESID 322 (M): HA 4.186 4.186 4.347 -0.161 RESID 322 (M): CA 55.893 55.893 57.568 -1.675 RESID 322 (M): CB 32.645 32.645 31.927 0.718 RESID 322 (M): H 7.956 7.956 8.380 -0.424 RESID 323 (M): N 119.678 119.678 117.734 1.944 RESID 323 (M): HA 4.202 4.202 4.377 -0.175 RESID 323 (M): C 176.740 176.740 177.664 -0.924 RESID 323 (M): CA 55.773 55.773 57.512 -1.739 RESID 323 (M): CB 32.697 32.697 31.792 0.905 RESID 323 (M): H 7.925 7.925 8.159 -0.234 RESID 324 (A): N 123.613 123.613 122.682 0.931 RESID 324 (A): HA 4.126 4.126 4.151 -0.025 RESID 324 (A): C 173.502 173.502 179.174 -5.672 RESID 324 (A): CA 53.799 53.799 54.776 -0.977 RESID 324 (A): CB 19.075 19.075 17.688 1.387 RESID 324 (A): H 8.143 8.143 8.146 -0.003 RESID 325 (A): CA 53.459 53.459 54.819 -1.361 RESID 325 (A): CB 18.727 18.727 18.255 0.472 RESID 326 (A): N 122.198 122.198 120.781 1.417 RESID 326 (A): HA 4.173 4.173 3.965 0.208 RESID 326 (A): C 173.893 173.893 179.905 -6.012 RESID 326 (A): CA 53.150 53.150 54.898 -1.748 RESID 326 (A): CB 18.727 18.727 18.090 0.637 RESID 326 (A): H 8.016 8.016 7.783 0.233 RESID 327 (Q): N 118.388 118.388 118.004 0.384 RESID 327 (Q): HA 4.112 4.112 3.991 0.121 RESID 327 (Q): C 178.727 178.727 178.490 0.237 RESID 327 (Q): CA 56.894 56.894 58.756 -1.862 RESID 327 (Q): CB 28.992 28.992 28.716 0.276 RESID 327 (Q): H 8.041 8.041 8.131 -0.090 RESID 328 (A): N 123.130 123.130 121.176 1.954 RESID 328 (A): H 8.023 8.023 7.559 0.465 RESID 329 (A): N 121.206 121.206 122.182 -0.976 RESID 329 (A): HA 4.117 4.117 4.055 0.062 RESID 329 (A): CA 52.988 52.988 54.879 -1.891 RESID 329 (A): CB 18.688 18.688 18.169 0.519 RESID 329 (A): H 7.882 7.882 7.699 0.183 RESID 330 (L): N 119.923 119.923 118.584 1.339 RESID 330 (L): HA 3.966 3.966 3.898 0.068 RESID 330 (L): CA 55.822 55.822 57.930 -2.108 RESID 330 (L): CB 42.024 42.024 41.567 0.457 RESID 330 (L): H 7.789 7.789 7.811 -0.022 RESID 331 (Q): N 120.205 120.205 115.299 4.906 RESID 331 (Q): C 178.048 178.048 177.380 0.668 RESID 331 (Q): H 8.257 8.257 7.742 0.515 RESID 332 (S): N 115.598 115.598 113.512 2.086 RESID 332 (S): HA 4.024 4.024 4.342 -0.318 RESID 332 (S): CA 58.766 58.766 60.401 -1.635 RESID 332 (S): CB 63.685 63.685 63.393 0.292 RESID 332 (S): H 8.087 8.087 7.663 0.424 RESID 333 (S): N 117.414 117.414 118.345 -0.931 RESID 333 (S): HA 4.297 4.297 4.139 0.158 RESID 333 (S): C 174.391 174.391 174.908 -0.517 RESID 333 (S): CA 61.488 61.488 61.036 0.452 RESID 333 (S): CB 70.684 70.684 63.931 6.753 RESID 333 (S): H 8.096 8.096 7.940 0.156 RESID 334 (W): N 123.619 123.619 118.733 4.886 RESID 334 (W): HA 4.373 4.373 4.731 -0.358 RESID 334 (W): C 172.717 172.717 175.068 -2.351 RESID 334 (W): CA 58.332 58.332 57.279 1.053 RESID 334 (W): CB 32.364 32.364 31.870 0.494 RESID 334 (W): H 7.976 7.976 7.919 0.057 RESID 335 (G): N 109.393 109.393 109.715 -0.322 RESID 335 (G): CA 45.371 45.371 44.955 0.416 RESID 335 (G): H 8.150 8.150 8.715 -0.565 RESID 336 (M): N 120.610 120.610 116.386 4.224 RESID 336 (M): HA 4.589 4.589 4.414 0.175 RESID 336 (M): C 171.689 171.689 175.840 -4.151 RESID 336 (M): CA 55.536 55.536 55.674 -0.138 RESID 336 (M): CB 31.343 31.343 33.020 -1.677 RESID 336 (M): H 7.965 7.965 7.606 0.359 RESID 337 (M): CA 56.006 56.006 54.409 1.597 RESID 337 (M): CB 32.388 32.388 32.641 -0.253 RESID 338 (G): N 109.119 109.119 110.544 -1.425 RESID 338 (G): CA 45.381 45.381 47.321 -1.940 RESID 338 (G): H 8.232 8.232 8.730 -0.498 RESID 339 (M): N 119.625 119.625 117.706 1.919 RESID 339 (M): HA 4.281 4.281 4.249 0.032 RESID 339 (M): C 179.046 179.046 176.843 2.203 RESID 339 (M): CA 55.693 55.693 57.322 -1.629 RESID 339 (M): CB 32.543 32.543 31.686 0.857 RESID 339 (M): H 8.019 8.019 7.950 0.069 RESID 340 (L): N 122.356 122.356 118.075 4.281 RESID 340 (L): HA 4.221 4.221 4.237 -0.016 RESID 340 (L): C 176.907 176.907 177.423 -0.516 RESID 340 (L): CA 54.983 54.983 54.895 0.088 RESID 340 (L): CB 42.190 42.190 41.831 0.359 RESID 340 (L): H 8.118 8.118 7.412 0.706 RESID 341 (A): N 123.935 123.935 122.599 1.336 RESID 341 (A): HA 4.940 4.940 4.188 0.752 RESID 341 (A): C 173.537 173.537 177.182 -3.645 RESID 341 (A): CA 53.490 53.490 52.064 1.426 RESID 341 (A): CB 18.785 18.785 19.490 -0.705 RESID 341 (A): H 8.140 8.140 7.357 0.783 RESID 342 (S): N 114.159 114.159 116.717 -2.558 RESID 342 (S): HA 4.163 4.163 4.322 -0.159 RESID 342 (S): CA 58.368 58.368 57.881 0.487 RESID 342 (S): CB 63.651 63.651 64.023 -0.372 RESID 342 (S): H 8.049 8.049 8.398 -0.348 RESID 343 (R): N 123.017 123.017 124.937 -1.920 RESID 343 (R): HA 4.395 4.395 4.375 0.020 RESID 343 (R): C 173.676 173.676 175.708 -2.032 RESID 343 (R): CA 56.242 56.242 56.164 0.078 RESID 343 (R): CB 30.502 30.502 30.851 -0.349 RESID 343 (R): H 8.325 8.325 8.431 -0.106 RESID 344 (Q): N 120.573 120.573 124.722 -4.149 RESID 344 (Q): HA 4.196 4.196 4.434 -0.238 RESID 344 (Q): CA 55.311 55.311 55.551 -0.240 RESID 344 (Q): CB 32.311 32.311 29.882 2.429 RESID 344 (Q): H 8.236 8.236 8.469 -0.233 RESID 345 (N): N 119.931 119.931 120.404 -0.473 RESID 345 (N): HA 4.338 4.338 4.833 -0.495 RESID 345 (N): C 172.956 172.956 174.872 -1.916 RESID 345 (N): CA 53.311 53.311 52.868 0.443 RESID 345 (N): CB 38.755 38.755 39.493 -0.738 RESID 345 (N): H 8.296 8.296 8.584 -0.288 RESID 346 (Q): N 120.624 120.624 122.117 -1.493 RESID 346 (Q): HA 4.659 4.659 4.438 0.221 RESID 346 (Q): C 175.224 175.224 175.635 -0.411 RESID 346 (Q): CA 55.737 55.737 55.338 0.399 RESID 346 (Q): CB 30.841 30.841 29.877 0.964 RESID 346 (Q): H 8.310 8.310 8.499 -0.189 RESID 347 (S): N 116.925 116.925 118.999 -2.074 RESID 347 (S): HA 4.239 4.239 4.426 -0.187 RESID 347 (S): CA 58.479 58.479 58.949 -0.470 RESID 347 (S): CB 63.923 63.923 63.498 0.425 RESID 347 (S): H 8.328 8.328 8.540 -0.212 RESID 348 (G): N 110.652 110.652 111.947 -1.295 RESID 348 (G): C 174.463 174.463 172.063 2.400 RESID 348 (G): CA 44.589 44.589 44.274 0.315 RESID 348 (G): H 8.187 8.187 8.019 0.168 RESID 350 (S): N 116.058 116.058 115.067 0.991 RESID 350 (S): HA 4.335 4.335 4.321 0.014 RESID 350 (S): C 177.406 177.406 175.981 1.425 RESID 350 (S): CA 58.498 58.498 59.660 -1.162 RESID 350 (S): CB 63.823 63.823 62.950 0.873 RESID 350 (S): H 8.452 8.452 8.660 -0.208 RESID 351 (G): N 110.491 110.491 108.855 1.636 RESID 351 (G): C 175.085 175.085 174.513 0.572 RESID 351 (G): H 8.297 8.297 8.615 -0.318 RESID 353 (N): CA 53.382 53.382 54.177 -0.795 RESID 353 (N): CB 38.717 38.717 40.259 -1.542 RESID 354 (Q): N 120.170 120.170 120.891 -0.721 RESID 354 (Q): C 175.280 175.280 175.488 -0.208 RESID 354 (Q): CA 56.096 56.096 55.925 0.171 RESID 354 (Q): CB 29.082 29.082 27.111 1.971 RESID 354 (Q): H 8.328 8.328 7.744 0.584 RESID 355 (N): N 119.284 119.284 118.688 0.596 RESID 355 (N): HA 5.490 5.490 4.807 0.683 RESID 355 (N): C 175.833 175.833 175.541 0.292 RESID 355 (N): CA 53.381 53.381 53.392 -0.011 RESID 355 (N): CB 38.717 38.717 39.492 -0.775 RESID 355 (N): H 8.410 8.410 8.200 0.210 RESID 356 (Q): N 118.628 118.628 119.242 -0.614 RESID 356 (Q): HA 4.689 4.689 4.568 0.121 RESID 356 (Q): C 173.976 173.976 176.239 -2.263 RESID 356 (Q): CA 56.026 56.026 55.627 0.399 RESID 356 (Q): CB 29.080 29.080 30.179 -1.099 RESID 356 (Q): H 8.431 8.431 7.862 0.569 RESID 357 (G): N 109.462 109.462 111.020 -1.558 RESID 357 (G): C 176.395 176.395 174.614 1.781 RESID 357 (G): CA 45.274 45.274 44.982 0.292 RESID 357 (G): H 8.373 8.373 8.709 -0.336 RESID 358 (N): N 118.449 118.449 118.474 -0.025 RESID 358 (N): HA 4.599 4.599 4.632 -0.033 RESID 358 (N): C 173.781 173.781 174.997 -1.216 RESID 358 (N): CA 53.230 53.230 53.928 -0.698 RESID 358 (N): CB 38.699 38.699 38.837 -0.138 RESID 358 (N): H 8.239 8.239 8.460 -0.221 RESID 359 (M): N 120.886 120.886 120.023 0.863 RESID 359 (M): HA 4.380 4.380 4.722 -0.342 RESID 359 (M): C 175.184 175.184 175.969 -0.785 RESID 359 (M): CA 55.613 55.613 54.297 1.316 RESID 359 (M): CB 32.575 32.575 31.954 0.621 RESID 359 (M): H 8.298 8.298 8.023 0.275 N HA C CA CB H RESID 315 (A): 0.956 0.231 -4.154 5.030 -0.278 0.738 RESID 316 (F): 1.205 -0.136 ----- -0.081 0.385 0.202 RESID 317 (S): 1.140 -0.188 ----- ----- 0.119 0.430 RESID 318 (I): -1.960 0.016 ----- -0.574 ----- -0.339 RESID 319 (N): 3.165 -0.994 1.963 0.773 -0.359 0.461 RESID 321 (A): -0.523 -0.184 -5.556 0.460 -0.576 -0.037 RESID 322 (M): -0.336 -0.161 ----- -1.675 0.718 -0.424 RESID 323 (M): 1.944 -0.175 -0.924 -1.739 0.905 -0.234 RESID 324 (A): 0.931 -0.025 -5.672 -0.977 1.387 -0.003 RESID 325 (A): ----- ----- ----- -1.361 0.472 ----- RESID 326 (A): 1.417 0.208 -6.012 -1.748 0.637 0.233 RESID 327 (Q): 0.384 0.121 0.237 -1.862 0.276 -0.090 RESID 328 (A): 1.954 ----- ----- ----- ----- 0.465 RESID 329 (A): -0.976 0.062 ----- -1.891 0.519 0.183 RESID 330 (L): 1.339 0.068 ----- -2.108 0.457 -0.022 RESID 331 (Q): 4.906 ----- 0.668 ----- ----- 0.515 RESID 332 (S): 2.086 -0.318 ----- -1.635 0.292 0.424 RESID 333 (S): -0.931 0.158 -0.517 0.452 6.753 0.156 RESID 334 (W): 4.886 -0.358 -2.351 1.053 0.494 0.057 RESID 335 (G): -0.322 ----- ----- 0.416 ----- -0.565 RESID 336 (M): 4.224 0.175 -4.151 -0.138 -1.677 0.359 RESID 337 (M): ----- ----- ----- 1.597 -0.253 ----- RESID 338 (G): -1.425 ----- ----- -1.940 ----- -0.498 RESID 339 (M): 1.919 0.032 2.203 -1.629 0.857 0.069 RESID 340 (L): 4.281 -0.016 -0.516 0.088 0.359 0.706 RESID 341 (A): 1.336 0.752 -3.645 1.426 -0.705 0.783 RESID 342 (S): -2.558 -0.159 ----- 0.487 -0.372 -0.348 RESID 343 (R): -1.920 0.020 -2.032 0.078 -0.349 -0.106 RESID 344 (Q): -4.149 -0.238 ----- -0.240 2.429 -0.233 RESID 345 (N): -0.473 -0.495 -1.916 0.443 -0.738 -0.288 RESID 346 (Q): -1.493 0.221 -0.411 0.399 0.964 -0.189 RESID 347 (S): -2.074 -0.187 ----- -0.470 0.425 -0.212 RESID 348 (G): -1.295 ----- 2.400 0.315 ----- 0.168 RESID 350 (S): 0.991 0.014 1.425 -1.162 0.873 -0.208 RESID 351 (G): 1.636 ----- 0.572 ----- ----- -0.318 RESID 353 (N): ----- ----- ----- -0.795 -1.542 ----- RESID 354 (Q): -0.721 ----- -0.208 0.171 1.971 0.584 RESID 355 (N): 0.596 0.683 0.292 -0.011 -0.775 0.210 RESID 356 (Q): -0.614 0.121 -2.263 0.399 -1.099 0.569 RESID 357 (G): -1.558 ----- 1.781 0.292 ----- -0.336 RESID 358 (N): -0.025 -0.033 -1.216 -0.698 -0.138 -0.221 RESID 359 (M): 0.863 -0.342 -0.785 1.316 0.621 0.275 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 40 Average Difference: -0.347 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 39 Average Difference: 0.043 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 2.667 ppm Count: 27 Average Difference: 1.084 +/- 2.483 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 39 Average Difference: 0.179 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 34 Average Difference: -0.384 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 40 Average Difference: -0.069 +/- 0.366 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 112.739 -2.526 RESID 314 (G): C 175.036 175.036 175.033 0.003 RESID 314 (G): CA 45.237 45.237 44.925 0.312 RESID 314 (G): H 8.286 8.286 8.894 -0.608 RESID 315 (A): N 123.597 123.597 123.236 0.361 RESID 315 (A): HA 4.365 4.365 4.126 0.239 RESID 315 (A): C 173.676 173.676 177.820 -4.144 RESID 315 (A): CA 58.331 58.331 53.017 5.314 RESID 315 (A): CB 19.049 19.049 18.422 0.627 RESID 315 (A): H 7.985 7.985 8.312 -0.327 RESID 316 (F): N 117.741 117.741 115.293 2.448 RESID 316 (F): HA 4.327 4.327 4.491 -0.164 RESID 316 (F): CA 57.704 57.704 57.334 0.370 RESID 316 (F): CB 39.489 39.489 38.878 0.611 RESID 316 (F): H 8.172 8.172 7.795 0.377 RESID 317 (S): N 116.831 116.831 116.149 0.682 RESID 317 (S): HA 4.249 4.249 4.532 -0.283 RESID 317 (S): CB 63.956 63.956 63.665 0.291 RESID 317 (S): H 7.978 7.978 7.430 0.548 RESID 318 (I): N 121.711 121.711 126.721 -5.010 RESID 318 (I): HA 4.121 4.121 4.142 -0.021 RESID 318 (I): CA 61.023 61.023 61.589 -0.566 RESID 318 (I): H 7.999 7.999 8.509 -0.510 RESID 319 (N): N 124.034 124.034 119.364 4.670 RESID 319 (N): HA 4.011 4.011 5.131 -1.120 RESID 319 (N): C 175.455 175.455 173.366 2.089 RESID 319 (N): CA 52.318 52.318 51.219 1.099 RESID 319 (N): CB 38.717 38.717 38.592 0.125 RESID 319 (N): H 8.406 8.406 8.162 0.244 RESID 321 (A): N 121.486 121.486 128.487 -7.001 RESID 321 (A): HA 4.129 4.129 4.360 -0.231 RESID 321 (A): C 173.805 173.805 178.615 -4.810 RESID 321 (A): CA 53.286 53.286 52.756 0.530 RESID 321 (A): CB 18.592 18.592 19.467 -0.875 RESID 321 (A): H 8.095 8.095 8.353 -0.258 RESID 322 (M): N 118.406 118.406 120.077 -1.671 RESID 322 (M): HA 4.186 4.186 4.244 -0.058 RESID 322 (M): CA 55.893 55.893 58.769 -2.876 RESID 322 (M): CB 32.645 32.645 32.767 -0.122 RESID 322 (M): H 7.956 7.956 8.487 -0.531 RESID 323 (M): N 119.678 119.678 115.361 4.317 RESID 323 (M): HA 4.202 4.202 4.594 -0.392 RESID 323 (M): C 176.740 176.740 176.872 -0.132 RESID 323 (M): CA 55.773 55.773 57.544 -1.771 RESID 323 (M): CB 32.697 32.697 31.660 1.037 RESID 323 (M): H 7.925 7.925 8.011 -0.086 RESID 324 (A): N 123.613 123.613 123.044 0.569 RESID 324 (A): HA 4.126 4.126 4.139 -0.013 RESID 324 (A): C 173.502 173.502 179.260 -5.758 RESID 324 (A): CA 53.799 53.799 54.602 -0.803 RESID 324 (A): CB 19.075 19.075 17.867 1.208 RESID 324 (A): H 8.143 8.143 8.124 0.019 RESID 325 (A): CA 53.459 53.459 54.992 -1.533 RESID 325 (A): CB 18.727 18.727 18.280 0.447 RESID 326 (A): N 122.198 122.198 119.660 2.538 RESID 326 (A): HA 4.173 4.173 4.051 0.122 RESID 326 (A): C 173.893 173.893 180.461 -6.568 RESID 326 (A): CA 53.150 53.150 54.616 -1.466 RESID 326 (A): CB 18.727 18.727 18.230 0.497 RESID 326 (A): H 8.016 8.016 7.984 0.032 RESID 327 (Q): N 118.388 118.388 117.447 0.941 RESID 327 (Q): HA 4.112 4.112 4.116 -0.004 RESID 327 (Q): C 178.727 178.727 178.269 0.458 RESID 327 (Q): CA 56.894 56.894 57.395 -0.501 RESID 327 (Q): CB 28.992 28.992 28.116 0.877 RESID 327 (Q): H 8.041 8.041 7.710 0.331 RESID 328 (A): N 123.130 123.130 121.920 1.210 RESID 328 (A): H 8.023 8.023 7.769 0.254 RESID 329 (A): N 121.206 121.206 120.625 0.581 RESID 329 (A): HA 4.117 4.117 4.152 -0.035 RESID 329 (A): CA 52.988 52.988 53.850 -0.862 RESID 329 (A): CB 18.688 18.688 18.494 0.194 RESID 329 (A): H 7.882 7.882 7.499 0.383 RESID 330 (L): N 119.923 119.923 119.476 0.447 RESID 330 (L): HA 3.966 3.966 4.067 -0.101 RESID 330 (L): CA 55.822 55.822 57.900 -2.078 RESID 330 (L): CB 42.024 42.024 41.931 0.093 RESID 330 (L): H 7.789 7.789 7.458 0.331 RESID 331 (Q): N 120.205 120.205 116.568 3.637 RESID 331 (Q): C 178.048 178.048 178.042 0.006 RESID 331 (Q): H 8.257 8.257 7.965 0.292 RESID 332 (S): N 115.598 115.598 112.568 3.030 RESID 332 (S): HA 4.024 4.024 4.381 -0.357 RESID 332 (S): CA 58.766 58.766 60.376 -1.610 RESID 332 (S): CB 63.685 63.685 63.028 0.657 RESID 332 (S): H 8.087 8.087 7.520 0.567 RESID 333 (S): N 117.414 117.414 116.706 0.708 RESID 333 (S): HA 4.297 4.297 4.450 -0.153 RESID 333 (S): C 174.391 174.391 173.901 0.490 RESID 333 (S): CA 61.488 61.488 59.867 1.621 RESID 333 (S): CB 70.684 70.684 64.564 6.120 RESID 333 (S): H 8.096 8.096 7.580 0.516 RESID 334 (W): N 123.619 123.619 120.590 3.029 RESID 334 (W): HA 4.373 4.373 4.793 -0.420 RESID 334 (W): C 172.717 172.717 175.744 -3.027 RESID 334 (W): CA 58.332 58.332 57.473 0.859 RESID 334 (W): CB 32.364 32.364 32.492 -0.128 RESID 334 (W): H 7.976 7.976 8.559 -0.583 RESID 335 (G): N 109.393 109.393 110.264 -0.871 RESID 335 (G): CA 45.371 45.371 44.974 0.397 RESID 335 (G): H 8.150 8.150 8.599 -0.449 RESID 336 (M): N 120.610 120.610 120.295 0.315 RESID 336 (M): HA 4.589 4.589 4.354 0.235 RESID 336 (M): C 171.689 171.689 176.262 -4.573 RESID 336 (M): CA 55.536 55.536 55.229 0.307 RESID 336 (M): CB 31.343 31.343 32.237 -0.894 RESID 336 (M): H 7.965 7.965 7.742 0.223 RESID 337 (M): CA 56.006 56.006 55.278 0.728 RESID 337 (M): CB 32.388 32.388 33.587 -1.199 RESID 338 (G): N 109.119 109.119 111.506 -2.387 RESID 338 (G): CA 45.381 45.381 47.142 -1.761 RESID 338 (G): H 8.232 8.232 8.905 -0.673 RESID 339 (M): N 119.625 119.625 118.028 1.597 RESID 339 (M): HA 4.281 4.281 4.253 0.028 RESID 339 (M): C 179.046 179.046 176.898 2.148 RESID 339 (M): CA 55.693 55.693 57.381 -1.688 RESID 339 (M): CB 32.543 32.543 31.824 0.719 RESID 339 (M): H 8.019 8.019 8.019 0.000 RESID 340 (L): N 122.356 122.356 118.289 4.067 RESID 340 (L): HA 4.221 4.221 4.207 0.014 RESID 340 (L): C 176.907 176.907 177.248 -0.341 RESID 340 (L): CA 54.983 54.983 55.158 -0.175 RESID 340 (L): CB 42.190 42.190 41.670 0.520 RESID 340 (L): H 8.118 8.118 7.258 0.860 RESID 341 (A): N 123.935 123.935 122.168 1.767 RESID 341 (A): HA 4.940 4.940 4.344 0.596 RESID 341 (A): C 173.537 173.537 176.957 -3.420 RESID 341 (A): CA 53.490 53.490 51.645 1.845 RESID 341 (A): CB 18.785 18.785 19.141 -0.356 RESID 341 (A): H 8.140 8.140 7.413 0.727 RESID 342 (S): N 114.159 114.159 121.928 -7.769 RESID 342 (S): HA 4.163 4.163 4.409 -0.246 RESID 342 (S): CA 58.368 58.368 58.600 -0.232 RESID 342 (S): CB 63.651 63.651 62.957 0.694 RESID 342 (S): H 8.049 8.049 8.751 -0.702 RESID 343 (R): N 123.017 123.017 126.870 -3.853 RESID 343 (R): HA 4.395 4.395 4.517 -0.122 RESID 343 (R): C 173.676 173.676 175.693 -2.017 RESID 343 (R): CA 56.242 56.242 55.308 0.934 RESID 343 (R): CB 30.502 30.502 30.241 0.261 RESID 343 (R): H 8.325 8.325 7.978 0.347 RESID 344 (Q): N 120.573 120.573 122.308 -1.735 RESID 344 (Q): HA 4.196 4.196 4.497 -0.301 RESID 344 (Q): CA 55.311 55.311 54.678 0.633 RESID 344 (Q): CB 32.311 32.311 30.266 2.045 RESID 344 (Q): H 8.236 8.236 8.569 -0.333 RESID 345 (N): N 119.931 119.931 120.526 -0.595 RESID 345 (N): HA 4.338 4.338 4.808 -0.470 RESID 345 (N): C 172.956 172.956 174.677 -1.721 RESID 345 (N): CA 53.311 53.311 52.987 0.324 RESID 345 (N): CB 38.755 38.755 39.419 -0.664 RESID 345 (N): H 8.296 8.296 8.534 -0.238 RESID 346 (Q): N 120.624 120.624 123.384 -2.760 RESID 346 (Q): HA 4.659 4.659 4.447 0.212 RESID 346 (Q): C 175.224 175.224 175.445 -0.221 RESID 346 (Q): CA 55.737 55.737 55.383 0.354 RESID 346 (Q): CB 30.841 30.841 29.920 0.921 RESID 346 (Q): H 8.310 8.310 8.422 -0.112 RESID 347 (S): N 116.925 116.925 119.757 -2.832 RESID 347 (S): HA 4.239 4.239 4.634 -0.395 RESID 347 (S): CA 58.479 58.479 58.139 0.340 RESID 347 (S): CB 63.923 63.923 63.944 -0.021 RESID 347 (S): H 8.328 8.328 8.376 -0.048 RESID 348 (G): N 110.652 110.652 109.016 1.636 RESID 348 (G): C 174.463 174.463 172.867 1.596 RESID 348 (G): CA 44.589 44.589 44.919 -0.330 RESID 348 (G): H 8.187 8.187 8.225 -0.038 RESID 350 (S): N 116.058 116.058 112.042 4.016 RESID 350 (S): HA 4.335 4.335 4.267 0.068 RESID 350 (S): C 177.406 177.406 176.143 1.263 RESID 350 (S): CA 58.498 58.498 59.983 -1.485 RESID 350 (S): CB 63.823 63.823 62.877 0.946 RESID 350 (S): H 8.452 8.452 8.061 0.391 RESID 351 (G): N 110.491 110.491 109.507 0.984 RESID 351 (G): C 175.085 175.085 174.539 0.546 RESID 351 (G): H 8.297 8.297 7.856 0.441 RESID 353 (N): CA 53.382 53.382 52.469 0.913 RESID 353 (N): CB 38.717 38.717 39.768 -1.051 RESID 354 (Q): N 120.170 120.170 119.353 0.817 RESID 354 (Q): C 175.280 175.280 175.503 -0.223 RESID 354 (Q): CA 56.096 56.096 55.737 0.359 RESID 354 (Q): CB 29.082 29.082 28.995 0.087 RESID 354 (Q): H 8.328 8.328 8.506 -0.178 RESID 355 (N): N 119.284 119.284 117.820 1.464 RESID 355 (N): HA 5.490 5.490 4.608 0.882 RESID 355 (N): C 175.833 175.833 175.222 0.611 RESID 355 (N): CA 53.381 53.381 53.389 -0.008 RESID 355 (N): CB 38.717 38.717 38.507 0.210 RESID 355 (N): H 8.410 8.410 8.500 -0.090 RESID 356 (Q): N 118.628 118.628 115.616 3.012 RESID 356 (Q): HA 4.689 4.689 4.224 0.465 RESID 356 (Q): C 173.976 173.976 176.815 -2.839 RESID 356 (Q): CA 56.026 56.026 56.193 -0.167 RESID 356 (Q): CB 29.080 29.080 28.366 0.714 RESID 356 (Q): H 8.431 8.431 7.735 0.696 RESID 357 (G): N 109.462 109.462 107.478 1.984 RESID 357 (G): C 176.395 176.395 174.575 1.820 RESID 357 (G): CA 45.274 45.274 46.225 -0.951 RESID 357 (G): H 8.373 8.373 8.800 -0.427 RESID 358 (N): N 118.449 118.449 117.121 1.328 RESID 358 (N): HA 4.599 4.599 4.771 -0.172 RESID 358 (N): C 173.781 173.781 175.414 -1.633 RESID 358 (N): CA 53.230 53.230 53.193 0.037 RESID 358 (N): CB 38.699 38.699 38.856 -0.157 RESID 358 (N): H 8.239 8.239 8.315 -0.076 RESID 359 (M): N 120.886 120.886 121.079 -0.193 RESID 359 (M): HA 4.380 4.380 4.559 -0.179 RESID 359 (M): C 175.184 175.184 175.652 -0.468 RESID 359 (M): CA 55.613 55.613 54.961 0.652 RESID 359 (M): CB 32.575 32.575 30.957 1.618 RESID 359 (M): H 8.298 8.298 7.770 0.528 N HA C CA CB H RESID 315 (A): 0.361 0.239 -4.144 5.314 0.627 -0.327 RESID 316 (F): 2.448 -0.164 ----- 0.370 0.611 0.377 RESID 317 (S): 0.682 -0.283 ----- ----- 0.291 0.548 RESID 318 (I): -5.010 -0.021 ----- -0.566 ----- -0.510 RESID 319 (N): 4.670 -1.120 2.089 1.099 0.125 0.244 RESID 321 (A): -7.001 -0.231 -4.810 0.530 -0.875 -0.258 RESID 322 (M): -1.671 -0.058 ----- -2.876 -0.122 -0.531 RESID 323 (M): 4.317 -0.392 -0.132 -1.771 1.037 -0.086 RESID 324 (A): 0.569 -0.013 -5.758 -0.803 1.208 0.019 RESID 325 (A): ----- ----- ----- -1.533 0.447 ----- RESID 326 (A): 2.538 0.122 -6.568 -1.466 0.497 0.032 RESID 327 (Q): 0.941 -0.004 0.458 -0.501 0.877 0.331 RESID 328 (A): 1.210 ----- ----- ----- ----- 0.254 RESID 329 (A): 0.581 -0.035 ----- -0.862 0.194 0.383 RESID 330 (L): 0.447 -0.101 ----- -2.078 0.093 0.331 RESID 331 (Q): 3.637 ----- 0.006 ----- ----- 0.292 RESID 332 (S): 3.030 -0.357 ----- -1.610 0.657 0.567 RESID 333 (S): 0.708 -0.153 0.490 1.621 6.120 0.516 RESID 334 (W): 3.029 -0.420 -3.027 0.859 -0.128 -0.583 RESID 335 (G): -0.871 ----- ----- 0.397 ----- -0.449 RESID 336 (M): 0.315 0.235 -4.573 0.307 -0.894 0.223 RESID 337 (M): ----- ----- ----- 0.728 -1.199 ----- RESID 338 (G): -2.387 ----- ----- -1.761 ----- -0.673 RESID 339 (M): 1.597 0.028 2.148 -1.688 0.719 0.000 RESID 340 (L): 4.067 0.014 -0.341 -0.175 0.520 0.860 RESID 341 (A): 1.767 0.596 -3.420 1.845 -0.356 0.727 RESID 342 (S): -7.769 -0.246 ----- -0.232 0.694 -0.702 RESID 343 (R): -3.853 -0.122 -2.017 0.934 0.261 0.347 RESID 344 (Q): -1.735 -0.301 ----- 0.633 2.045 -0.333 RESID 345 (N): -0.595 -0.470 -1.721 0.324 -0.664 -0.238 RESID 346 (Q): -2.760 0.212 -0.221 0.354 0.921 -0.112 RESID 347 (S): -2.832 -0.395 ----- 0.340 -0.021 -0.048 RESID 348 (G): 1.636 ----- 1.596 -0.330 ----- -0.038 RESID 350 (S): 4.016 0.068 1.263 -1.485 0.946 0.391 RESID 351 (G): 0.984 ----- 0.546 ----- ----- 0.441 RESID 353 (N): ----- ----- ----- 0.913 -1.051 ----- RESID 354 (Q): 0.817 ----- -0.223 0.359 0.087 -0.178 RESID 355 (N): 1.464 0.882 0.611 -0.008 0.210 -0.090 RESID 356 (Q): 3.012 0.465 -2.839 -0.167 0.714 0.696 RESID 357 (G): 1.984 ----- 1.820 -0.951 ----- -0.427 RESID 358 (N): 1.328 -0.172 -1.633 0.037 -0.157 -0.076 RESID 359 (M): -0.193 -0.179 -0.468 0.652 1.618 0.528 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 40 Average Difference: -0.324 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 39 Average Difference: 0.085 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 2.681 ppm Count: 27 Average Difference: 1.143 +/- 2.472 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 39 Average Difference: 0.075 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 34 Average Difference: -0.472 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 40 Average Difference: -0.046 +/- 0.426 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 107.195 3.018 RESID 314 (G): C 175.036 175.036 175.085 -0.049 RESID 314 (G): CA 45.237 45.237 45.233 0.004 RESID 314 (G): H 8.286 8.286 8.654 -0.368 RESID 315 (A): N 123.597 123.597 123.274 0.323 RESID 315 (A): HA 4.365 4.365 4.184 0.181 RESID 315 (A): C 173.676 173.676 177.989 -4.313 RESID 315 (A): CA 58.331 58.331 53.371 4.960 RESID 315 (A): CB 19.049 19.049 18.881 0.168 RESID 315 (A): H 7.985 7.985 8.499 -0.514 RESID 316 (F): N 117.741 117.741 115.367 2.374 RESID 316 (F): HA 4.327 4.327 4.689 -0.362 RESID 316 (F): CA 57.704 57.704 55.681 2.023 RESID 316 (F): CB 39.489 39.489 38.490 0.999 RESID 316 (F): H 8.172 8.172 7.823 0.349 RESID 317 (S): N 116.831 116.831 117.939 -1.108 RESID 317 (S): HA 4.249 4.249 4.146 0.103 RESID 317 (S): CB 63.956 63.956 63.941 0.015 RESID 317 (S): H 7.978 7.978 7.343 0.635 RESID 318 (I): N 121.711 121.711 117.134 4.577 RESID 318 (I): HA 4.121 4.121 4.422 -0.301 RESID 318 (I): CA 61.023 61.023 59.770 1.252 RESID 318 (I): H 7.999 7.999 8.126 -0.127 RESID 319 (N): N 124.034 124.034 121.339 2.695 RESID 319 (N): HA 4.011 4.011 4.968 -0.957 RESID 319 (N): C 175.455 175.455 173.776 1.679 RESID 319 (N): CA 52.318 52.318 51.512 0.806 RESID 319 (N): CB 38.717 38.717 38.884 -0.167 RESID 319 (N): H 8.406 8.406 7.856 0.550 RESID 321 (A): N 121.486 121.486 124.787 -3.301 RESID 321 (A): HA 4.129 4.129 4.382 -0.253 RESID 321 (A): C 173.805 173.805 178.757 -4.952 RESID 321 (A): CA 53.286 53.286 53.434 -0.148 RESID 321 (A): CB 18.592 18.592 19.682 -1.090 RESID 321 (A): H 8.095 8.095 8.803 -0.708 RESID 322 (M): N 118.406 118.406 119.503 -1.097 RESID 322 (M): HA 4.186 4.186 4.227 -0.041 RESID 322 (M): CA 55.893 55.893 59.039 -3.146 RESID 322 (M): CB 32.645 32.645 32.560 0.085 RESID 322 (M): H 7.956 7.956 8.206 -0.250 RESID 323 (M): N 119.678 119.678 118.278 1.400 RESID 323 (M): HA 4.202 4.202 4.429 -0.227 RESID 323 (M): C 176.740 176.740 177.705 -0.965 RESID 323 (M): CA 55.773 55.773 57.768 -1.995 RESID 323 (M): CB 32.697 32.697 30.864 1.833 RESID 323 (M): H 7.925 7.925 8.122 -0.197 RESID 324 (A): N 123.613 123.613 122.741 0.872 RESID 324 (A): HA 4.126 4.126 4.182 -0.056 RESID 324 (A): C 173.502 173.502 179.309 -5.807 RESID 324 (A): CA 53.799 53.799 54.915 -1.116 RESID 324 (A): CB 19.075 19.075 17.771 1.304 RESID 324 (A): H 8.143 8.143 8.150 -0.007 RESID 325 (A): CA 53.459 53.459 54.992 -1.533 RESID 325 (A): CB 18.727 18.727 18.209 0.518 RESID 326 (A): N 122.198 122.198 120.736 1.462 RESID 326 (A): HA 4.173 4.173 3.900 0.273 RESID 326 (A): C 173.893 173.893 179.355 -5.462 RESID 326 (A): CA 53.150 53.150 55.017 -1.867 RESID 326 (A): CB 18.727 18.727 18.208 0.519 RESID 326 (A): H 8.016 8.016 7.569 0.447 RESID 327 (Q): N 118.388 118.388 119.384 -0.996 RESID 327 (Q): HA 4.112 4.112 4.075 0.037 RESID 327 (Q): C 178.727 178.727 178.232 0.495 RESID 327 (Q): CA 56.894 56.894 58.086 -1.192 RESID 327 (Q): CB 28.992 28.992 28.286 0.706 RESID 327 (Q): H 8.041 8.041 7.806 0.235 RESID 328 (A): N 123.130 123.130 121.687 1.443 RESID 328 (A): H 8.023 8.023 8.273 -0.250 RESID 329 (A): N 121.206 121.206 120.976 0.230 RESID 329 (A): HA 4.117 4.117 4.084 0.033 RESID 329 (A): CA 52.988 52.988 54.571 -1.583 RESID 329 (A): CB 18.688 18.688 18.539 0.149 RESID 329 (A): H 7.882 7.882 8.162 -0.280 RESID 330 (L): N 119.923 119.923 119.641 0.282 RESID 330 (L): HA 3.966 3.966 4.090 -0.124 RESID 330 (L): CA 55.822 55.822 57.860 -2.038 RESID 330 (L): CB 42.024 42.024 41.860 0.164 RESID 330 (L): H 7.789 7.789 7.927 -0.138 RESID 331 (Q): N 120.205 120.205 115.420 4.785 RESID 331 (Q): C 178.048 178.048 176.889 1.159 RESID 331 (Q): H 8.257 8.257 7.600 0.657 RESID 332 (S): N 115.598 115.598 112.602 2.996 RESID 332 (S): HA 4.024 4.024 4.558 -0.534 RESID 332 (S): CA 58.766 58.766 59.600 -0.834 RESID 332 (S): CB 63.685 63.685 63.852 -0.167 RESID 332 (S): H 8.087 8.087 7.578 0.509 RESID 333 (S): N 117.414 117.414 117.543 -0.129 RESID 333 (S): HA 4.297 4.297 4.463 -0.166 RESID 333 (S): C 174.391 174.391 173.903 0.488 RESID 333 (S): CA 61.488 61.488 60.834 0.654 RESID 333 (S): CB 70.684 70.684 64.186 6.498 RESID 333 (S): H 8.096 8.096 7.908 0.188 RESID 334 (W): N 123.619 123.619 121.129 2.490 RESID 334 (W): HA 4.373 4.373 4.740 -0.367 RESID 334 (W): C 172.717 172.717 175.110 -2.393 RESID 334 (W): CA 58.332 58.332 56.992 1.340 RESID 334 (W): CB 32.364 32.364 32.718 -0.353 RESID 334 (W): H 7.976 7.976 8.452 -0.476 RESID 335 (G): N 109.393 109.393 111.878 -2.485 RESID 335 (G): CA 45.371 45.371 44.746 0.625 RESID 335 (G): H 8.150 8.150 7.549 0.601 RESID 336 (M): N 120.610 120.610 119.577 1.033 RESID 336 (M): HA 4.589 4.589 4.332 0.257 RESID 336 (M): C 171.689 171.689 176.207 -4.518 RESID 336 (M): CA 55.536 55.536 55.056 0.480 RESID 336 (M): CB 31.343 31.343 32.623 -1.280 RESID 336 (M): H 7.965 7.965 7.617 0.348 RESID 337 (M): CA 56.006 56.006 55.340 0.666 RESID 337 (M): CB 32.388 32.388 33.376 -0.988 RESID 338 (G): N 109.119 109.119 109.596 -0.477 RESID 338 (G): CA 45.381 45.381 47.286 -1.905 RESID 338 (G): H 8.232 8.232 8.707 -0.475 RESID 339 (M): N 119.625 119.625 119.755 -0.130 RESID 339 (M): HA 4.281 4.281 4.299 -0.018 RESID 339 (M): C 179.046 179.046 176.609 2.437 RESID 339 (M): CA 55.693 55.693 56.290 -0.597 RESID 339 (M): CB 32.543 32.543 32.303 0.240 RESID 339 (M): H 8.019 8.019 8.107 -0.088 RESID 340 (L): N 122.356 122.356 116.498 5.858 RESID 340 (L): HA 4.221 4.221 4.291 -0.070 RESID 340 (L): C 176.907 176.907 176.439 0.468 RESID 340 (L): CA 54.983 54.983 54.249 0.734 RESID 340 (L): CB 42.190 42.190 41.748 0.442 RESID 340 (L): H 8.118 8.118 7.270 0.848 RESID 341 (A): N 123.935 123.935 121.886 2.049 RESID 341 (A): HA 4.940 4.940 4.536 0.404 RESID 341 (A): C 173.537 173.537 176.536 -2.999 RESID 341 (A): CA 53.490 53.490 51.033 2.457 RESID 341 (A): CB 18.785 18.785 20.692 -1.907 RESID 341 (A): H 8.140 8.140 7.236 0.904 RESID 342 (S): N 114.159 114.159 116.796 -2.637 RESID 342 (S): HA 4.163 4.163 4.440 -0.277 RESID 342 (S): CA 58.368 58.368 58.365 0.003 RESID 342 (S): CB 63.651 63.651 63.752 -0.101 RESID 342 (S): H 8.049 8.049 8.353 -0.304 RESID 343 (R): N 123.017 123.017 124.533 -1.516 RESID 343 (R): HA 4.395 4.395 4.456 -0.061 RESID 343 (R): C 173.676 173.676 175.762 -2.086 RESID 343 (R): CA 56.242 56.242 55.532 0.710 RESID 343 (R): CB 30.502 30.502 30.488 0.014 RESID 343 (R): H 8.325 8.325 8.523 -0.198 RESID 344 (Q): N 120.573 120.573 122.528 -1.955 RESID 344 (Q): HA 4.196 4.196 4.410 -0.214 RESID 344 (Q): CA 55.311 55.311 55.119 0.192 RESID 344 (Q): CB 32.311 32.311 29.775 2.536 RESID 344 (Q): H 8.236 8.236 8.506 -0.270 RESID 345 (N): N 119.931 119.931 120.127 -0.196 RESID 345 (N): HA 4.338 4.338 4.645 -0.307 RESID 345 (N): C 172.956 172.956 174.709 -1.753 RESID 345 (N): CA 53.311 53.311 53.339 -0.028 RESID 345 (N): CB 38.755 38.755 39.215 -0.460 RESID 345 (N): H 8.296 8.296 8.528 -0.232 RESID 346 (Q): N 120.624 120.624 123.428 -2.804 RESID 346 (Q): HA 4.659 4.659 4.559 0.100 RESID 346 (Q): C 175.224 175.224 175.196 0.028 RESID 346 (Q): CA 55.737 55.737 55.499 0.238 RESID 346 (Q): CB 30.841 30.841 30.371 0.470 RESID 346 (Q): H 8.310 8.310 8.549 -0.239 RESID 347 (S): N 116.925 116.925 119.837 -2.912 RESID 347 (S): HA 4.239 4.239 4.577 -0.338 RESID 347 (S): CA 58.479 58.479 58.452 0.027 RESID 347 (S): CB 63.923 63.923 63.735 0.188 RESID 347 (S): H 8.328 8.328 9.019 -0.691 RESID 348 (G): N 110.652 110.652 110.326 0.326 RESID 348 (G): C 174.463 174.463 172.763 1.700 RESID 348 (G): CA 44.589 44.589 44.299 0.290 RESID 348 (G): H 8.187 8.187 8.009 0.178 RESID 350 (S): N 116.058 116.058 116.589 -0.531 RESID 350 (S): HA 4.335 4.335 4.335 -0.000 RESID 350 (S): C 177.406 177.406 175.920 1.486 RESID 350 (S): CA 58.498 58.498 59.749 -1.251 RESID 350 (S): CB 63.823 63.823 63.105 0.718 RESID 350 (S): H 8.452 8.452 8.185 0.267 RESID 351 (G): N 110.491 110.491 108.507 1.984 RESID 351 (G): C 175.085 175.085 174.295 0.790 RESID 351 (G): H 8.297 8.297 8.465 -0.168 RESID 353 (N): CA 53.382 53.382 55.437 -2.055 RESID 353 (N): CB 38.717 38.717 37.572 1.145 RESID 354 (Q): N 120.170 120.170 120.209 -0.039 RESID 354 (Q): C 175.280 175.280 175.162 0.118 RESID 354 (Q): CA 56.096 56.096 55.710 0.386 RESID 354 (Q): CB 29.082 29.082 30.196 -1.114 RESID 354 (Q): H 8.328 8.328 8.360 -0.032 RESID 355 (N): N 119.284 119.284 124.027 -4.743 RESID 355 (N): HA 5.490 5.490 4.539 0.951 RESID 355 (N): C 175.833 175.833 175.652 0.181 RESID 355 (N): CA 53.381 53.381 53.807 -0.426 RESID 355 (N): CB 38.717 38.717 39.067 -0.350 RESID 355 (N): H 8.410 8.410 8.562 -0.152 RESID 356 (Q): N 118.628 118.628 116.082 2.546 RESID 356 (Q): HA 4.689 4.689 4.077 0.612 RESID 356 (Q): C 173.976 173.976 176.874 -2.898 RESID 356 (Q): CA 56.026 56.026 57.105 -1.079 RESID 356 (Q): CB 29.080 29.080 27.794 1.286 RESID 356 (Q): H 8.431 8.431 8.146 0.285 RESID 357 (G): N 109.462 109.462 107.002 2.460 RESID 357 (G): C 176.395 176.395 174.894 1.501 RESID 357 (G): CA 45.274 45.274 44.980 0.294 RESID 357 (G): H 8.373 8.373 8.727 -0.354 RESID 358 (N): N 118.449 118.449 117.561 0.888 RESID 358 (N): HA 4.599 4.599 4.872 -0.273 RESID 358 (N): C 173.781 173.781 175.200 -1.419 RESID 358 (N): CA 53.230 53.230 53.338 -0.108 RESID 358 (N): CB 38.699 38.699 38.718 -0.019 RESID 358 (N): H 8.239 8.239 8.418 -0.179 RESID 359 (M): N 120.886 120.886 119.390 1.496 RESID 359 (M): HA 4.380 4.380 4.693 -0.313 RESID 359 (M): C 175.184 175.184 175.858 -0.674 RESID 359 (M): CA 55.613 55.613 54.589 1.024 RESID 359 (M): CB 32.575 32.575 32.748 -0.173 RESID 359 (M): H 8.298 8.298 7.620 0.678 N HA C CA CB H RESID 315 (A): 0.323 0.181 -4.313 4.960 0.168 -0.514 RESID 316 (F): 2.374 -0.362 ----- 2.023 0.999 0.349 RESID 317 (S): -1.108 0.103 ----- ----- 0.015 0.635 RESID 318 (I): 4.577 -0.301 ----- 1.252 ----- -0.127 RESID 319 (N): 2.695 -0.957 1.679 0.806 -0.167 0.550 RESID 321 (A): -3.301 -0.253 -4.952 -0.148 -1.090 -0.708 RESID 322 (M): -1.097 -0.041 ----- -3.146 0.085 -0.250 RESID 323 (M): 1.400 -0.227 -0.965 -1.995 1.833 -0.197 RESID 324 (A): 0.872 -0.056 -5.807 -1.116 1.304 -0.007 RESID 325 (A): ----- ----- ----- -1.533 0.518 ----- RESID 326 (A): 1.462 0.273 -5.462 -1.867 0.519 0.447 RESID 327 (Q): -0.996 0.037 0.495 -1.192 0.706 0.235 RESID 328 (A): 1.443 ----- ----- ----- ----- -0.250 RESID 329 (A): 0.230 0.033 ----- -1.583 0.149 -0.280 RESID 330 (L): 0.282 -0.124 ----- -2.038 0.164 -0.138 RESID 331 (Q): 4.785 ----- 1.159 ----- ----- 0.657 RESID 332 (S): 2.996 -0.534 ----- -0.834 -0.167 0.509 RESID 333 (S): -0.129 -0.166 0.488 0.654 6.498 0.188 RESID 334 (W): 2.490 -0.367 -2.393 1.340 -0.353 -0.476 RESID 335 (G): -2.485 ----- ----- 0.625 ----- 0.601 RESID 336 (M): 1.033 0.257 -4.518 0.480 -1.280 0.348 RESID 337 (M): ----- ----- ----- 0.666 -0.988 ----- RESID 338 (G): -0.477 ----- ----- -1.905 ----- -0.475 RESID 339 (M): -0.130 -0.018 2.437 -0.597 0.240 -0.088 RESID 340 (L): 5.858 -0.070 0.468 0.734 0.442 0.848 RESID 341 (A): 2.049 0.404 -2.999 2.457 -1.907 0.904 RESID 342 (S): -2.637 -0.277 ----- 0.003 -0.101 -0.304 RESID 343 (R): -1.516 -0.061 -2.086 0.710 0.014 -0.198 RESID 344 (Q): -1.955 -0.214 ----- 0.192 2.536 -0.270 RESID 345 (N): -0.196 -0.307 -1.753 -0.028 -0.460 -0.232 RESID 346 (Q): -2.804 0.100 0.028 0.238 0.470 -0.239 RESID 347 (S): -2.912 -0.338 ----- 0.027 0.188 -0.691 RESID 348 (G): 0.326 ----- 1.700 0.290 ----- 0.178 RESID 350 (S): -0.531 -0.000 1.486 -1.251 0.718 0.267 RESID 351 (G): 1.984 ----- 0.790 ----- ----- -0.168 RESID 353 (N): ----- ----- ----- -2.055 1.145 ----- RESID 354 (Q): -0.039 ----- 0.118 0.386 -1.114 -0.032 RESID 355 (N): -4.743 0.951 0.181 -0.426 -0.350 -0.152 RESID 356 (Q): 2.546 0.612 -2.898 -1.079 1.286 0.285 RESID 357 (G): 2.460 ----- 1.501 0.294 ----- -0.354 RESID 358 (N): 0.888 -0.273 -1.419 -0.108 -0.019 -0.179 RESID 359 (M): 1.496 -0.313 -0.674 1.024 -0.173 0.678 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 40 Average Difference: -0.513 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 39 Average Difference: 0.042 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 2.581 ppm Count: 27 Average Difference: 1.028 +/- 2.413 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 39 Average Difference: 0.096 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 34 Average Difference: -0.348 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 40 Average Difference: -0.025 +/- 0.426 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 115.398 -5.185 RESID 314 (G): C 175.036 175.036 174.579 0.457 RESID 314 (G): CA 45.237 45.237 44.527 0.710 RESID 314 (G): H 8.286 8.286 8.482 -0.196 RESID 315 (A): N 123.597 123.597 124.095 -0.498 RESID 315 (A): HA 4.365 4.365 3.985 0.380 RESID 315 (A): C 173.676 173.676 177.521 -3.845 RESID 315 (A): CA 58.331 58.331 53.880 4.452 RESID 315 (A): CB 19.049 19.049 18.700 0.349 RESID 315 (A): H 7.985 7.985 7.434 0.551 RESID 316 (F): N 117.741 117.741 115.984 1.757 RESID 316 (F): HA 4.327 4.327 4.619 -0.292 RESID 316 (F): CA 57.704 57.704 57.597 0.106 RESID 316 (F): CB 39.489 39.489 38.931 0.558 RESID 316 (F): H 8.172 8.172 8.134 0.038 RESID 317 (S): N 116.831 116.831 115.898 0.933 RESID 317 (S): HA 4.249 4.249 4.571 -0.322 RESID 317 (S): CB 63.956 63.956 64.561 -0.605 RESID 317 (S): H 7.978 7.978 7.429 0.549 RESID 318 (I): N 121.711 121.711 122.877 -1.166 RESID 318 (I): HA 4.121 4.121 4.031 0.090 RESID 318 (I): CA 61.023 61.023 60.932 0.091 RESID 318 (I): H 7.999 7.999 8.254 -0.255 RESID 319 (N): N 124.034 124.034 125.701 -1.667 RESID 319 (N): HA 4.011 4.011 4.771 -0.760 RESID 319 (N): C 175.455 175.455 173.839 1.616 RESID 319 (N): CA 52.318 52.318 52.637 -0.319 RESID 319 (N): CB 38.717 38.717 38.491 0.226 RESID 319 (N): H 8.406 8.406 8.380 0.026 RESID 321 (A): N 121.486 121.486 121.654 -0.168 RESID 321 (A): HA 4.129 4.129 4.285 -0.156 RESID 321 (A): C 173.805 173.805 179.138 -5.333 RESID 321 (A): CA 53.286 53.286 52.678 0.608 RESID 321 (A): CB 18.592 18.592 18.978 -0.386 RESID 321 (A): H 8.095 8.095 8.314 -0.219 RESID 322 (M): N 118.406 118.406 119.614 -1.208 RESID 322 (M): HA 4.186 4.186 4.500 -0.314 RESID 322 (M): CA 55.893 55.893 57.895 -2.002 RESID 322 (M): CB 32.645 32.645 32.154 0.491 RESID 322 (M): H 7.956 7.956 8.284 -0.328 RESID 323 (M): N 119.678 119.678 117.722 1.956 RESID 323 (M): HA 4.202 4.202 4.470 -0.268 RESID 323 (M): C 176.740 176.740 178.147 -1.407 RESID 323 (M): CA 55.773 55.773 57.232 -1.459 RESID 323 (M): CB 32.697 32.697 30.833 1.864 RESID 323 (M): H 7.925 7.925 8.284 -0.359 RESID 324 (A): N 123.613 123.613 122.784 0.829 RESID 324 (A): HA 4.126 4.126 4.136 -0.010 RESID 324 (A): C 173.502 173.502 179.323 -5.821 RESID 324 (A): CA 53.799 53.799 54.848 -1.049 RESID 324 (A): CB 19.075 19.075 17.903 1.172 RESID 324 (A): H 8.143 8.143 8.190 -0.047 RESID 325 (A): CA 53.459 53.459 54.949 -1.490 RESID 325 (A): CB 18.727 18.727 18.245 0.481 RESID 326 (A): N 122.198 122.198 120.547 1.651 RESID 326 (A): HA 4.173 4.173 3.903 0.270 RESID 326 (A): C 173.893 173.893 179.688 -5.795 RESID 326 (A): CA 53.150 53.150 54.846 -1.696 RESID 326 (A): CB 18.727 18.727 18.375 0.352 RESID 326 (A): H 8.016 8.016 7.578 0.438 RESID 327 (Q): N 118.388 118.388 116.800 1.588 RESID 327 (Q): HA 4.112 4.112 4.144 -0.032 RESID 327 (Q): C 178.727 178.727 178.340 0.387 RESID 327 (Q): CA 56.894 56.894 58.104 -1.210 RESID 327 (Q): CB 28.992 28.992 28.581 0.411 RESID 327 (Q): H 8.041 8.041 7.732 0.309 RESID 328 (A): N 123.130 123.130 121.557 1.573 RESID 328 (A): H 8.023 8.023 7.743 0.280 RESID 329 (A): N 121.206 121.206 121.110 0.096 RESID 329 (A): HA 4.117 4.117 4.234 -0.117 RESID 329 (A): CA 52.988 52.988 54.157 -1.169 RESID 329 (A): CB 18.688 18.688 18.361 0.327 RESID 329 (A): H 7.882 7.882 8.133 -0.251 RESID 330 (L): N 119.923 119.923 119.657 0.266 RESID 330 (L): HA 3.966 3.966 4.296 -0.330 RESID 330 (L): CA 55.822 55.822 56.644 -0.822 RESID 330 (L): CB 42.024 42.024 42.006 0.018 RESID 330 (L): H 7.789 7.789 7.339 0.450 RESID 331 (Q): N 120.205 120.205 116.249 3.956 RESID 331 (Q): C 178.048 178.048 177.356 0.692 RESID 331 (Q): H 8.257 8.257 7.664 0.593 RESID 332 (S): N 115.598 115.598 113.057 2.541 RESID 332 (S): HA 4.024 4.024 4.366 -0.342 RESID 332 (S): CA 58.766 58.766 60.192 -1.426 RESID 332 (S): CB 63.685 63.685 63.628 0.057 RESID 332 (S): H 8.087 8.087 7.828 0.259 RESID 333 (S): N 117.414 117.414 116.788 0.626 RESID 333 (S): HA 4.297 4.297 4.258 0.039 RESID 333 (S): C 174.391 174.391 175.010 -0.619 RESID 333 (S): CA 61.488 61.488 59.956 1.532 RESID 333 (S): CB 70.684 70.684 63.691 6.993 RESID 333 (S): H 8.096 8.096 7.652 0.444 RESID 334 (W): N 123.619 123.619 120.468 3.151 RESID 334 (W): HA 4.373 4.373 4.744 -0.371 RESID 334 (W): C 172.717 172.717 176.264 -3.547 RESID 334 (W): CA 58.332 58.332 56.904 1.429 RESID 334 (W): CB 32.364 32.364 31.509 0.855 RESID 334 (W): H 7.976 7.976 8.317 -0.341 RESID 335 (G): N 109.393 109.393 106.422 2.971 RESID 335 (G): CA 45.371 45.371 45.263 0.108 RESID 335 (G): H 8.150 8.150 8.759 -0.609 RESID 336 (M): N 120.610 120.610 117.425 3.185 RESID 336 (M): HA 4.589 4.589 4.641 -0.052 RESID 336 (M): C 171.689 171.689 175.342 -3.653 RESID 336 (M): CA 55.536 55.536 55.374 0.162 RESID 336 (M): CB 31.343 31.343 33.302 -1.959 RESID 336 (M): H 7.965 7.965 7.664 0.301 RESID 337 (M): CA 56.006 56.006 54.261 1.746 RESID 337 (M): CB 32.388 32.388 33.754 -1.366 RESID 338 (G): N 109.119 109.119 110.936 -1.817 RESID 338 (G): CA 45.381 45.381 47.319 -1.938 RESID 338 (G): H 8.232 8.232 8.802 -0.570 RESID 339 (M): N 119.625 119.625 120.528 -0.903 RESID 339 (M): HA 4.281 4.281 4.324 -0.043 RESID 339 (M): C 179.046 179.046 176.684 2.362 RESID 339 (M): CA 55.693 55.693 56.306 -0.613 RESID 339 (M): CB 32.543 32.543 31.931 0.612 RESID 339 (M): H 8.019 8.019 8.268 -0.249 RESID 340 (L): N 122.356 122.356 119.448 2.908 RESID 340 (L): HA 4.221 4.221 4.234 -0.013 RESID 340 (L): C 176.907 176.907 176.866 0.041 RESID 340 (L): CA 54.983 54.983 54.809 0.174 RESID 340 (L): CB 42.190 42.190 42.198 -0.008 RESID 340 (L): H 8.118 8.118 7.380 0.738 RESID 341 (A): N 123.935 123.935 120.298 3.637 RESID 341 (A): HA 4.940 4.940 3.982 0.958 RESID 341 (A): C 173.537 173.537 176.911 -3.374 RESID 341 (A): CA 53.490 53.490 52.099 1.391 RESID 341 (A): CB 18.785 18.785 18.124 0.661 RESID 341 (A): H 8.140 8.140 7.500 0.640 RESID 342 (S): N 114.159 114.159 116.581 -2.422 RESID 342 (S): HA 4.163 4.163 4.277 -0.114 RESID 342 (S): CA 58.368 58.368 58.376 -0.008 RESID 342 (S): CB 63.651 63.651 64.043 -0.392 RESID 342 (S): H 8.049 8.049 8.402 -0.353 RESID 343 (R): N 123.017 123.017 125.584 -2.567 RESID 343 (R): HA 4.395 4.395 4.404 -0.009 RESID 343 (R): C 173.676 173.676 176.080 -2.404 RESID 343 (R): CA 56.242 56.242 56.140 0.102 RESID 343 (R): CB 30.502 30.502 29.283 1.219 RESID 343 (R): H 8.325 8.325 8.732 -0.407 RESID 344 (Q): N 120.573 120.573 122.315 -1.742 RESID 344 (Q): HA 4.196 4.196 4.527 -0.331 RESID 344 (Q): CA 55.311 55.311 54.883 0.428 RESID 344 (Q): CB 32.311 32.311 31.514 0.797 RESID 344 (Q): H 8.236 8.236 8.389 -0.153 RESID 345 (N): N 119.931 119.931 119.765 0.166 RESID 345 (N): HA 4.338 4.338 4.911 -0.573 RESID 345 (N): C 172.956 172.956 174.425 -1.469 RESID 345 (N): CA 53.311 53.311 52.884 0.427 RESID 345 (N): CB 38.755 38.755 39.351 -0.596 RESID 345 (N): H 8.296 8.296 8.598 -0.302 RESID 346 (Q): N 120.624 120.624 120.950 -0.326 RESID 346 (Q): HA 4.659 4.659 4.632 0.027 RESID 346 (Q): C 175.224 175.224 174.866 0.358 RESID 346 (Q): CA 55.737 55.737 55.269 0.468 RESID 346 (Q): CB 30.841 30.841 30.399 0.442 RESID 346 (Q): H 8.310 8.310 8.573 -0.263 RESID 347 (S): N 116.925 116.925 116.297 0.628 RESID 347 (S): HA 4.239 4.239 4.656 -0.417 RESID 347 (S): CA 58.479 58.479 58.058 0.421 RESID 347 (S): CB 63.923 63.923 63.685 0.238 RESID 347 (S): H 8.328 8.328 8.304 0.024 RESID 348 (G): N 110.652 110.652 112.961 -2.309 RESID 348 (G): C 174.463 174.463 172.203 2.260 RESID 348 (G): CA 44.589 44.589 45.825 -1.236 RESID 348 (G): H 8.187 8.187 8.530 -0.343 RESID 350 (S): N 116.058 116.058 122.095 -6.037 RESID 350 (S): HA 4.335 4.335 4.386 -0.051 RESID 350 (S): C 177.406 177.406 176.670 0.736 RESID 350 (S): CA 58.498 58.498 61.333 -2.835 RESID 350 (S): CB 63.823 63.823 63.163 0.659 RESID 350 (S): H 8.452 8.452 8.492 -0.040 RESID 351 (G): N 110.491 110.491 109.368 1.123 RESID 351 (G): C 175.085 175.085 175.462 -0.377 RESID 351 (G): H 8.297 8.297 8.552 -0.255 RESID 353 (N): CA 53.382 53.382 52.193 1.189 RESID 353 (N): CB 38.717 38.717 39.008 -0.291 RESID 354 (Q): N 120.170 120.170 125.019 -4.849 RESID 354 (Q): C 175.280 175.280 176.257 -0.977 RESID 354 (Q): CA 56.096 56.096 56.485 -0.389 RESID 354 (Q): CB 29.082 29.082 29.226 -0.144 RESID 354 (Q): H 8.328 8.328 8.441 -0.113 RESID 355 (N): N 119.284 119.284 121.270 -1.986 RESID 355 (N): HA 5.490 5.490 4.542 0.948 RESID 355 (N): C 175.833 175.833 175.671 0.162 RESID 355 (N): CA 53.381 53.381 54.734 -1.353 RESID 355 (N): CB 38.717 38.717 38.968 -0.251 RESID 355 (N): H 8.410 8.410 8.673 -0.263 RESID 356 (Q): N 118.628 118.628 119.914 -1.286 RESID 356 (Q): HA 4.689 4.689 4.150 0.539 RESID 356 (Q): C 173.976 173.976 176.573 -2.597 RESID 356 (Q): CA 56.026 56.026 57.807 -1.781 RESID 356 (Q): CB 29.080 29.080 28.945 0.135 RESID 356 (Q): H 8.431 8.431 8.555 -0.124 RESID 357 (G): N 109.462 109.462 112.416 -2.954 RESID 357 (G): C 176.395 176.395 173.961 2.434 RESID 357 (G): CA 45.274 45.274 44.641 0.633 RESID 357 (G): H 8.373 8.373 8.736 -0.363 RESID 358 (N): N 118.449 118.449 118.501 -0.052 RESID 358 (N): HA 4.599 4.599 5.107 -0.508 RESID 358 (N): C 173.781 173.781 174.792 -1.011 RESID 358 (N): CA 53.230 53.230 51.968 1.262 RESID 358 (N): CB 38.699 38.699 40.039 -1.340 RESID 358 (N): H 8.239 8.239 8.252 -0.013 RESID 359 (M): N 120.886 120.886 121.723 -0.837 RESID 359 (M): HA 4.380 4.380 4.413 -0.033 RESID 359 (M): C 175.184 175.184 175.742 -0.558 RESID 359 (M): CA 55.613 55.613 56.560 -0.947 RESID 359 (M): CB 32.575 32.575 32.060 0.515 RESID 359 (M): H 8.298 8.298 8.383 -0.085 N HA C CA CB H RESID 315 (A): -0.498 0.380 -3.845 4.452 0.349 0.551 RESID 316 (F): 1.757 -0.292 ----- 0.106 0.558 0.038 RESID 317 (S): 0.933 -0.322 ----- ----- -0.605 0.549 RESID 318 (I): -1.166 0.090 ----- 0.091 ----- -0.255 RESID 319 (N): -1.667 -0.760 1.616 -0.319 0.226 0.026 RESID 321 (A): -0.168 -0.156 -5.333 0.608 -0.386 -0.219 RESID 322 (M): -1.208 -0.314 ----- -2.002 0.491 -0.328 RESID 323 (M): 1.956 -0.268 -1.407 -1.459 1.864 -0.359 RESID 324 (A): 0.829 -0.010 -5.821 -1.049 1.172 -0.047 RESID 325 (A): ----- ----- ----- -1.490 0.481 ----- RESID 326 (A): 1.651 0.270 -5.795 -1.696 0.352 0.438 RESID 327 (Q): 1.588 -0.032 0.387 -1.210 0.411 0.309 RESID 328 (A): 1.573 ----- ----- ----- ----- 0.280 RESID 329 (A): 0.096 -0.117 ----- -1.169 0.327 -0.251 RESID 330 (L): 0.266 -0.330 ----- -0.822 0.018 0.450 RESID 331 (Q): 3.956 ----- 0.692 ----- ----- 0.593 RESID 332 (S): 2.541 -0.342 ----- -1.426 0.057 0.259 RESID 333 (S): 0.626 0.039 -0.619 1.532 6.993 0.444 RESID 334 (W): 3.151 -0.371 -3.547 1.429 0.855 -0.341 RESID 335 (G): 2.971 ----- ----- 0.108 ----- -0.609 RESID 336 (M): 3.185 -0.052 -3.653 0.162 -1.959 0.301 RESID 337 (M): ----- ----- ----- 1.746 -1.366 ----- RESID 338 (G): -1.817 ----- ----- -1.938 ----- -0.570 RESID 339 (M): -0.903 -0.043 2.362 -0.613 0.612 -0.249 RESID 340 (L): 2.908 -0.013 0.041 0.174 -0.008 0.738 RESID 341 (A): 3.637 0.958 -3.374 1.391 0.661 0.640 RESID 342 (S): -2.422 -0.114 ----- -0.008 -0.392 -0.353 RESID 343 (R): -2.567 -0.009 -2.404 0.102 1.219 -0.407 RESID 344 (Q): -1.742 -0.331 ----- 0.428 0.797 -0.153 RESID 345 (N): 0.166 -0.573 -1.469 0.427 -0.596 -0.302 RESID 346 (Q): -0.326 0.027 0.358 0.468 0.442 -0.263 RESID 347 (S): 0.628 -0.417 ----- 0.421 0.238 0.024 RESID 348 (G): -2.309 ----- 2.260 -1.236 ----- -0.343 RESID 350 (S): -6.037 -0.051 0.736 -2.835 0.659 -0.040 RESID 351 (G): 1.123 ----- -0.377 ----- ----- -0.255 RESID 353 (N): ----- ----- ----- 1.189 -0.291 ----- RESID 354 (Q): -4.849 ----- -0.977 -0.389 -0.144 -0.113 RESID 355 (N): -1.986 0.948 0.162 -1.353 -0.251 -0.263 RESID 356 (Q): -1.286 0.539 -2.597 -1.781 0.135 -0.124 RESID 357 (G): -2.954 ----- 2.434 0.633 ----- -0.363 RESID 358 (N): -0.052 -0.508 -1.011 1.262 -1.340 -0.013 RESID 359 (M): -0.837 -0.033 -0.558 -0.947 0.515 -0.085 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 40 Average Difference: 0.111 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 39 Average Difference: 0.055 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.640 ppm Count: 27 Average Difference: 1.159 +/- 2.418 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 39 Average Difference: 0.162 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 34 Average Difference: -0.356 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 40 Average Difference: 0.022 +/- 0.360 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 113.483 -3.270 RESID 314 (G): C 175.036 175.036 174.176 0.860 RESID 314 (G): CA 45.237 45.237 44.937 0.300 RESID 314 (G): H 8.286 8.286 7.868 0.418 RESID 315 (A): N 123.597 123.597 124.049 -0.452 RESID 315 (A): HA 4.365 4.365 4.048 0.317 RESID 315 (A): C 173.676 173.676 177.681 -4.005 RESID 315 (A): CA 58.331 58.331 53.539 4.792 RESID 315 (A): CB 19.049 19.049 18.732 0.317 RESID 315 (A): H 7.985 7.985 7.175 0.810 RESID 316 (F): N 117.741 117.741 115.509 2.232 RESID 316 (F): HA 4.327 4.327 4.483 -0.156 RESID 316 (F): CA 57.704 57.704 57.567 0.137 RESID 316 (F): CB 39.489 39.489 38.512 0.977 RESID 316 (F): H 8.172 8.172 7.916 0.256 RESID 317 (S): N 116.831 116.831 116.119 0.712 RESID 317 (S): HA 4.249 4.249 4.363 -0.114 RESID 317 (S): CB 63.956 63.956 63.661 0.295 RESID 317 (S): H 7.978 7.978 7.543 0.435 RESID 318 (I): N 121.711 121.711 123.386 -1.675 RESID 318 (I): HA 4.121 4.121 4.301 -0.180 RESID 318 (I): CA 61.023 61.023 60.082 0.941 RESID 318 (I): H 7.999 7.999 8.132 -0.133 RESID 319 (N): N 124.034 124.034 128.365 -4.331 RESID 319 (N): HA 4.011 4.011 4.961 -0.950 RESID 319 (N): C 175.455 175.455 173.673 1.782 RESID 319 (N): CA 52.318 52.318 50.508 1.810 RESID 319 (N): CB 38.717 38.717 39.209 -0.492 RESID 319 (N): H 8.406 8.406 8.695 -0.289 RESID 321 (A): N 121.486 121.486 125.269 -3.783 RESID 321 (A): HA 4.129 4.129 4.377 -0.248 RESID 321 (A): C 173.805 173.805 178.505 -4.700 RESID 321 (A): CA 53.286 53.286 53.248 0.038 RESID 321 (A): CB 18.592 18.592 20.533 -1.941 RESID 321 (A): H 8.095 8.095 8.648 -0.553 RESID 322 (M): N 118.406 118.406 119.466 -1.060 RESID 322 (M): HA 4.186 4.186 4.082 0.104 RESID 322 (M): CA 55.893 55.893 59.592 -3.699 RESID 322 (M): CB 32.645 32.645 32.780 -0.135 RESID 322 (M): H 7.956 7.956 7.836 0.120 RESID 323 (M): N 119.678 119.678 117.091 2.587 RESID 323 (M): HA 4.202 4.202 4.269 -0.067 RESID 323 (M): C 176.740 176.740 177.692 -0.952 RESID 323 (M): CA 55.773 55.773 58.713 -2.940 RESID 323 (M): CB 32.697 32.697 32.214 0.483 RESID 323 (M): H 7.925 7.925 8.224 -0.299 RESID 324 (A): N 123.613 123.613 122.517 1.096 RESID 324 (A): HA 4.126 4.126 4.072 0.054 RESID 324 (A): C 173.502 173.502 179.302 -5.800 RESID 324 (A): CA 53.799 53.799 54.920 -1.121 RESID 324 (A): CB 19.075 19.075 18.094 0.981 RESID 324 (A): H 8.143 8.143 7.952 0.191 RESID 325 (A): CA 53.459 53.459 54.791 -1.332 RESID 325 (A): CB 18.727 18.727 18.584 0.143 RESID 326 (A): N 122.198 122.198 120.955 1.243 RESID 326 (A): HA 4.173 4.173 4.060 0.113 RESID 326 (A): C 173.893 173.893 180.037 -6.144 RESID 326 (A): CA 53.150 53.150 54.838 -1.688 RESID 326 (A): CB 18.727 18.727 18.200 0.527 RESID 326 (A): H 8.016 8.016 7.479 0.537 RESID 327 (Q): N 118.388 118.388 117.914 0.474 RESID 327 (Q): HA 4.112 4.112 4.090 0.022 RESID 327 (Q): C 178.727 178.727 178.587 0.140 RESID 327 (Q): CA 56.894 56.894 58.271 -1.377 RESID 327 (Q): CB 28.992 28.992 28.589 0.403 RESID 327 (Q): H 8.041 8.041 8.283 -0.242 RESID 328 (A): N 123.130 123.130 121.311 1.819 RESID 328 (A): H 8.023 8.023 8.393 -0.370 RESID 329 (A): N 121.206 121.206 122.143 -0.937 RESID 329 (A): HA 4.117 4.117 4.048 0.069 RESID 329 (A): CA 52.988 52.988 54.964 -1.976 RESID 329 (A): CB 18.688 18.688 18.050 0.638 RESID 329 (A): H 7.882 7.882 7.824 0.058 RESID 330 (L): N 119.923 119.923 120.371 -0.448 RESID 330 (L): HA 3.966 3.966 4.141 -0.175 RESID 330 (L): CA 55.822 55.822 57.768 -1.946 RESID 330 (L): CB 42.024 42.024 41.832 0.192 RESID 330 (L): H 7.789 7.789 7.451 0.338 RESID 331 (Q): N 120.205 120.205 117.667 2.538 RESID 331 (Q): C 178.048 178.048 176.701 1.347 RESID 331 (Q): H 8.257 8.257 7.828 0.429 RESID 332 (S): N 115.598 115.598 112.921 2.677 RESID 332 (S): HA 4.024 4.024 4.418 -0.394 RESID 332 (S): CA 58.766 58.766 60.575 -1.810 RESID 332 (S): CB 63.685 63.685 63.594 0.091 RESID 332 (S): H 8.087 8.087 7.390 0.697 RESID 333 (S): N 117.414 117.414 116.328 1.086 RESID 333 (S): HA 4.297 4.297 4.183 0.114 RESID 333 (S): C 174.391 174.391 174.525 -0.134 RESID 333 (S): CA 61.488 61.488 59.852 1.636 RESID 333 (S): CB 70.684 70.684 63.684 7.000 RESID 333 (S): H 8.096 8.096 8.161 -0.065 RESID 334 (W): N 123.619 123.619 119.314 4.305 RESID 334 (W): HA 4.373 4.373 4.756 -0.383 RESID 334 (W): C 172.717 172.717 175.677 -2.960 RESID 334 (W): CA 58.332 58.332 56.511 1.821 RESID 334 (W): CB 32.364 32.364 31.229 1.135 RESID 334 (W): H 7.976 7.976 7.919 0.057 RESID 335 (G): N 109.393 109.393 108.695 0.698 RESID 335 (G): CA 45.371 45.371 45.054 0.317 RESID 335 (G): H 8.150 8.150 8.631 -0.481 RESID 336 (M): N 120.610 120.610 119.274 1.336 RESID 336 (M): HA 4.589 4.589 4.369 0.220 RESID 336 (M): C 171.689 171.689 175.754 -4.065 RESID 336 (M): CA 55.536 55.536 55.756 -0.220 RESID 336 (M): CB 31.343 31.343 33.219 -1.876 RESID 336 (M): H 7.965 7.965 7.796 0.169 RESID 337 (M): CA 56.006 56.006 54.771 1.235 RESID 337 (M): CB 32.388 32.388 31.695 0.694 RESID 338 (G): N 109.119 109.119 113.093 -3.974 RESID 338 (G): CA 45.381 45.381 47.225 -1.845 RESID 338 (G): H 8.232 8.232 8.879 -0.647 RESID 339 (M): N 119.625 119.625 119.598 0.027 RESID 339 (M): HA 4.281 4.281 4.294 -0.013 RESID 339 (M): C 179.046 179.046 176.640 2.406 RESID 339 (M): CA 55.693 55.693 56.890 -1.197 RESID 339 (M): CB 32.543 32.543 32.281 0.262 RESID 339 (M): H 8.019 8.019 8.122 -0.103 RESID 340 (L): N 122.356 122.356 117.134 5.222 RESID 340 (L): HA 4.221 4.221 4.235 -0.014 RESID 340 (L): C 176.907 176.907 177.028 -0.121 RESID 340 (L): CA 54.983 54.983 55.065 -0.082 RESID 340 (L): CB 42.190 42.190 41.930 0.260 RESID 340 (L): H 8.118 8.118 7.248 0.870 RESID 341 (A): N 123.935 123.935 122.371 1.564 RESID 341 (A): HA 4.940 4.940 4.487 0.453 RESID 341 (A): C 173.537 173.537 176.815 -3.278 RESID 341 (A): CA 53.490 53.490 51.043 2.447 RESID 341 (A): CB 18.785 18.785 19.656 -0.871 RESID 341 (A): H 8.140 8.140 7.420 0.720 RESID 342 (S): N 114.159 114.159 121.062 -6.903 RESID 342 (S): HA 4.163 4.163 4.401 -0.238 RESID 342 (S): CA 58.368 58.368 58.392 -0.023 RESID 342 (S): CB 63.651 63.651 63.277 0.374 RESID 342 (S): H 8.049 8.049 8.679 -0.630 RESID 343 (R): N 123.017 123.017 127.472 -4.455 RESID 343 (R): HA 4.395 4.395 4.300 0.095 RESID 343 (R): C 173.676 173.676 176.043 -2.367 RESID 343 (R): CA 56.242 56.242 56.082 0.160 RESID 343 (R): CB 30.502 30.502 29.971 0.530 RESID 343 (R): H 8.325 8.325 8.542 -0.217 RESID 344 (Q): N 120.573 120.573 123.436 -2.863 RESID 344 (Q): HA 4.196 4.196 4.427 -0.231 RESID 344 (Q): CA 55.311 55.311 55.402 -0.091 RESID 344 (Q): CB 32.311 32.311 29.833 2.478 RESID 344 (Q): H 8.236 8.236 8.475 -0.239 RESID 345 (N): N 119.931 119.931 120.009 -0.078 RESID 345 (N): HA 4.338 4.338 4.777 -0.439 RESID 345 (N): C 172.956 172.956 174.783 -1.827 RESID 345 (N): CA 53.311 53.311 52.631 0.680 RESID 345 (N): CB 38.755 38.755 39.499 -0.744 RESID 345 (N): H 8.296 8.296 8.539 -0.243 RESID 346 (Q): N 120.624 120.624 120.909 -0.285 RESID 346 (Q): HA 4.659 4.659 4.511 0.148 RESID 346 (Q): C 175.224 175.224 176.106 -0.882 RESID 346 (Q): CA 55.737 55.737 55.396 0.341 RESID 346 (Q): CB 30.841 30.841 29.896 0.945 RESID 346 (Q): H 8.310 8.310 8.462 -0.152 RESID 347 (S): N 116.925 116.925 120.746 -3.821 RESID 347 (S): HA 4.239 4.239 4.440 -0.201 RESID 347 (S): CA 58.479 58.479 58.477 0.002 RESID 347 (S): CB 63.923 63.923 64.020 -0.097 RESID 347 (S): H 8.328 8.328 8.703 -0.375 RESID 348 (G): N 110.652 110.652 110.012 0.640 RESID 348 (G): C 174.463 174.463 172.026 2.437 RESID 348 (G): CA 44.589 44.589 44.711 -0.121 RESID 348 (G): H 8.187 8.187 7.936 0.251 RESID 350 (S): N 116.058 116.058 121.214 -5.156 RESID 350 (S): HA 4.335 4.335 4.229 0.106 RESID 350 (S): C 177.406 177.406 175.924 1.482 RESID 350 (S): CA 58.498 58.498 59.644 -1.146 RESID 350 (S): CB 63.823 63.823 62.688 1.135 RESID 350 (S): H 8.452 8.452 8.625 -0.173 RESID 351 (G): N 110.491 110.491 110.062 0.429 RESID 351 (G): C 175.085 175.085 174.593 0.492 RESID 351 (G): H 8.297 8.297 8.022 0.275 RESID 353 (N): CA 53.382 53.382 53.751 -0.369 RESID 353 (N): CB 38.717 38.717 37.133 1.584 RESID 354 (Q): N 120.170 120.170 117.651 2.519 RESID 354 (Q): C 175.280 175.280 175.274 0.006 RESID 354 (Q): CA 56.096 56.096 56.786 -0.690 RESID 354 (Q): CB 29.082 29.082 29.124 -0.042 RESID 354 (Q): H 8.328 8.328 8.240 0.088 RESID 355 (N): N 119.284 119.284 117.165 2.119 RESID 355 (N): HA 5.490 5.490 4.736 0.754 RESID 355 (N): C 175.833 175.833 176.280 -0.447 RESID 355 (N): CA 53.381 53.381 54.079 -0.698 RESID 355 (N): CB 38.717 38.717 39.894 -1.177 RESID 355 (N): H 8.410 8.410 8.283 0.127 RESID 356 (Q): N 118.628 118.628 116.497 2.131 RESID 356 (Q): HA 4.689 4.689 3.873 0.816 RESID 356 (Q): C 173.976 173.976 176.985 -3.009 RESID 356 (Q): CA 56.026 56.026 58.015 -1.989 RESID 356 (Q): CB 29.080 29.080 27.267 1.813 RESID 356 (Q): H 8.431 8.431 8.546 -0.115 RESID 357 (G): N 109.462 109.462 109.796 -0.334 RESID 357 (G): C 176.395 176.395 174.075 2.320 RESID 357 (G): CA 45.274 45.274 45.759 -0.485 RESID 357 (G): H 8.373 8.373 8.597 -0.224 RESID 358 (N): N 118.449 118.449 115.475 2.974 RESID 358 (N): HA 4.599 4.599 4.771 -0.172 RESID 358 (N): C 173.781 173.781 174.366 -0.585 RESID 358 (N): CA 53.230 53.230 52.703 0.527 RESID 358 (N): CB 38.699 38.699 39.452 -0.753 RESID 358 (N): H 8.239 8.239 8.248 -0.009 RESID 359 (M): N 120.886 120.886 121.093 -0.207 RESID 359 (M): HA 4.380 4.380 4.766 -0.386 RESID 359 (M): C 175.184 175.184 175.748 -0.564 RESID 359 (M): CA 55.613 55.613 54.507 1.107 RESID 359 (M): CB 32.575 32.575 31.890 0.685 RESID 359 (M): H 8.298 8.298 8.017 0.281 N HA C CA CB H RESID 315 (A): -0.452 0.317 -4.005 4.792 0.317 0.810 RESID 316 (F): 2.232 -0.156 ----- 0.137 0.977 0.256 RESID 317 (S): 0.712 -0.114 ----- ----- 0.295 0.435 RESID 318 (I): -1.675 -0.180 ----- 0.941 ----- -0.133 RESID 319 (N): -4.331 -0.950 1.782 1.810 -0.492 -0.289 RESID 321 (A): -3.783 -0.248 -4.700 0.038 -1.941 -0.553 RESID 322 (M): -1.060 0.104 ----- -3.699 -0.135 0.120 RESID 323 (M): 2.587 -0.067 -0.952 -2.940 0.483 -0.299 RESID 324 (A): 1.096 0.054 -5.800 -1.121 0.981 0.191 RESID 325 (A): ----- ----- ----- -1.332 0.143 ----- RESID 326 (A): 1.243 0.113 -6.144 -1.688 0.527 0.537 RESID 327 (Q): 0.474 0.022 0.140 -1.377 0.403 -0.242 RESID 328 (A): 1.819 ----- ----- ----- ----- -0.370 RESID 329 (A): -0.937 0.069 ----- -1.976 0.638 0.058 RESID 330 (L): -0.448 -0.175 ----- -1.946 0.192 0.338 RESID 331 (Q): 2.538 ----- 1.347 ----- ----- 0.429 RESID 332 (S): 2.677 -0.394 ----- -1.810 0.091 0.697 RESID 333 (S): 1.086 0.114 -0.134 1.636 7.000 -0.065 RESID 334 (W): 4.305 -0.383 -2.960 1.821 1.135 0.057 RESID 335 (G): 0.698 ----- ----- 0.317 ----- -0.481 RESID 336 (M): 1.336 0.220 -4.065 -0.220 -1.876 0.169 RESID 337 (M): ----- ----- ----- 1.235 0.694 ----- RESID 338 (G): -3.974 ----- ----- -1.845 ----- -0.647 RESID 339 (M): 0.027 -0.013 2.406 -1.197 0.262 -0.103 RESID 340 (L): 5.222 -0.014 -0.121 -0.082 0.260 0.870 RESID 341 (A): 1.564 0.453 -3.278 2.447 -0.871 0.720 RESID 342 (S): -6.903 -0.238 ----- -0.023 0.374 -0.630 RESID 343 (R): -4.455 0.095 -2.367 0.160 0.530 -0.217 RESID 344 (Q): -2.863 -0.231 ----- -0.091 2.478 -0.239 RESID 345 (N): -0.078 -0.439 -1.827 0.680 -0.744 -0.243 RESID 346 (Q): -0.285 0.148 -0.882 0.341 0.945 -0.152 RESID 347 (S): -3.821 -0.201 ----- 0.002 -0.097 -0.375 RESID 348 (G): 0.640 ----- 2.437 -0.121 ----- 0.251 RESID 350 (S): -5.156 0.106 1.482 -1.146 1.135 -0.173 RESID 351 (G): 0.429 ----- 0.492 ----- ----- 0.275 RESID 353 (N): ----- ----- ----- -0.369 1.584 ----- RESID 354 (Q): 2.519 ----- 0.006 -0.690 -0.042 0.088 RESID 355 (N): 2.119 0.754 -0.447 -0.698 -1.177 0.127 RESID 356 (Q): 2.131 0.816 -3.009 -1.989 1.813 -0.115 RESID 357 (G): -0.334 ----- 2.320 -0.485 ----- -0.224 RESID 358 (N): 2.974 -0.172 -0.585 0.527 -0.753 -0.009 RESID 359 (M): -0.207 -0.386 -0.564 1.107 0.685 0.281 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 40 Average Difference: 0.090 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 39 Average Difference: 0.026 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.663 ppm Count: 27 Average Difference: 1.058 +/- 2.490 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 39 Average Difference: 0.219 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 34 Average Difference: -0.465 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 40 Average Difference: -0.039 +/- 0.388 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 111.235 -1.022 RESID 314 (G): C 175.036 175.036 174.424 0.612 RESID 314 (G): CA 45.237 45.237 45.261 -0.025 RESID 314 (G): H 8.286 8.286 8.694 -0.408 RESID 315 (A): N 123.597 123.597 120.980 2.617 RESID 315 (A): HA 4.365 4.365 4.107 0.258 RESID 315 (A): C 173.676 173.676 177.340 -3.664 RESID 315 (A): CA 58.331 58.331 54.215 4.116 RESID 315 (A): CB 19.049 19.049 19.004 0.045 RESID 315 (A): H 7.985 7.985 8.298 -0.313 RESID 316 (F): N 117.741 117.741 111.759 5.982 RESID 316 (F): HA 4.327 4.327 4.790 -0.463 RESID 316 (F): CA 57.704 57.704 55.737 1.967 RESID 316 (F): CB 39.489 39.489 39.025 0.464 RESID 316 (F): H 8.172 8.172 7.746 0.426 RESID 317 (S): N 116.831 116.831 116.745 0.086 RESID 317 (S): HA 4.249 4.249 4.471 -0.222 RESID 317 (S): CB 63.956 63.956 63.291 0.665 RESID 317 (S): H 7.978 7.978 7.246 0.732 RESID 318 (I): N 121.711 121.711 122.817 -1.106 RESID 318 (I): HA 4.121 4.121 3.657 0.464 RESID 318 (I): CA 61.023 61.023 63.277 -2.254 RESID 318 (I): H 7.999 7.999 8.877 -0.878 RESID 319 (N): N 124.034 124.034 120.776 3.258 RESID 319 (N): HA 4.011 4.011 4.996 -0.985 RESID 319 (N): C 175.455 175.455 173.712 1.743 RESID 319 (N): CA 52.318 52.318 52.125 0.193 RESID 319 (N): CB 38.717 38.717 38.788 -0.071 RESID 319 (N): H 8.406 8.406 8.214 0.192 RESID 321 (A): N 121.486 121.486 116.141 5.345 RESID 321 (A): HA 4.129 4.129 4.320 -0.191 RESID 321 (A): C 173.805 173.805 177.955 -4.150 RESID 321 (A): CA 53.286 53.286 52.914 0.372 RESID 321 (A): CB 18.592 18.592 18.175 0.417 RESID 321 (A): H 8.095 8.095 7.929 0.166 RESID 322 (M): N 118.406 118.406 119.285 -0.879 RESID 322 (M): HA 4.186 4.186 4.196 -0.010 RESID 322 (M): CA 55.893 55.893 58.766 -2.873 RESID 322 (M): CB 32.645 32.645 32.481 0.164 RESID 322 (M): H 7.956 7.956 8.108 -0.152 RESID 323 (M): N 119.678 119.678 118.196 1.482 RESID 323 (M): HA 4.202 4.202 4.351 -0.149 RESID 323 (M): C 176.740 176.740 176.671 0.069 RESID 323 (M): CA 55.773 55.773 58.204 -2.431 RESID 323 (M): CB 32.697 32.697 32.379 0.318 RESID 323 (M): H 7.925 7.925 7.998 -0.073 RESID 324 (A): N 123.613 123.613 121.939 1.674 RESID 324 (A): HA 4.126 4.126 4.072 0.054 RESID 324 (A): C 173.502 173.502 179.188 -5.686 RESID 324 (A): CA 53.799 53.799 54.819 -1.020 RESID 324 (A): CB 19.075 19.075 17.778 1.297 RESID 324 (A): H 8.143 8.143 8.234 -0.091 RESID 325 (A): CA 53.459 53.459 55.001 -1.542 RESID 325 (A): CB 18.727 18.727 18.217 0.510 RESID 326 (A): N 122.198 122.198 120.607 1.591 RESID 326 (A): HA 4.173 4.173 4.086 0.087 RESID 326 (A): C 173.893 173.893 180.016 -6.123 RESID 326 (A): CA 53.150 53.150 54.772 -1.622 RESID 326 (A): CB 18.727 18.727 18.220 0.507 RESID 326 (A): H 8.016 8.016 7.454 0.562 RESID 327 (Q): N 118.388 118.388 118.735 -0.347 RESID 327 (Q): HA 4.112 4.112 3.972 0.140 RESID 327 (Q): C 178.727 178.727 178.595 0.132 RESID 327 (Q): CA 56.894 56.894 58.766 -1.872 RESID 327 (Q): CB 28.992 28.992 28.705 0.287 RESID 327 (Q): H 8.041 8.041 8.002 0.039 RESID 328 (A): N 123.130 123.130 121.346 1.784 RESID 328 (A): H 8.023 8.023 8.043 -0.020 RESID 329 (A): N 121.206 121.206 121.885 -0.679 RESID 329 (A): HA 4.117 4.117 4.125 -0.008 RESID 329 (A): CA 52.988 52.988 54.995 -2.006 RESID 329 (A): CB 18.688 18.688 18.500 0.188 RESID 329 (A): H 7.882 7.882 7.541 0.341 RESID 330 (L): N 119.923 119.923 117.318 2.605 RESID 330 (L): HA 3.966 3.966 4.234 -0.268 RESID 330 (L): CA 55.822 55.822 57.602 -1.780 RESID 330 (L): CB 42.024 42.024 40.931 1.093 RESID 330 (L): H 7.789 7.789 7.764 0.025 RESID 331 (Q): N 120.205 120.205 119.096 1.109 RESID 331 (Q): C 178.048 178.048 177.707 0.341 RESID 331 (Q): H 8.257 8.257 7.895 0.362 RESID 332 (S): N 115.598 115.598 112.031 3.567 RESID 332 (S): HA 4.024 4.024 4.438 -0.414 RESID 332 (S): CA 58.766 58.766 59.585 -0.819 RESID 332 (S): CB 63.685 63.685 63.255 0.430 RESID 332 (S): H 8.087 8.087 7.740 0.347 RESID 333 (S): N 117.414 117.414 116.484 0.930 RESID 333 (S): HA 4.297 4.297 4.270 0.027 RESID 333 (S): C 174.391 174.391 174.186 0.205 RESID 333 (S): CA 61.488 61.488 61.560 -0.072 RESID 333 (S): CB 70.684 70.684 63.855 6.829 RESID 333 (S): H 8.096 8.096 7.431 0.665 RESID 334 (W): N 123.619 123.619 120.513 3.106 RESID 334 (W): HA 4.373 4.373 4.721 -0.348 RESID 334 (W): C 172.717 172.717 176.311 -3.594 RESID 334 (W): CA 58.332 58.332 57.372 0.960 RESID 334 (W): CB 32.364 32.364 31.052 1.312 RESID 334 (W): H 7.976 7.976 7.757 0.219 RESID 335 (G): N 109.393 109.393 109.304 0.089 RESID 335 (G): CA 45.371 45.371 44.758 0.613 RESID 335 (G): H 8.150 8.150 8.582 -0.432 RESID 336 (M): N 120.610 120.610 119.303 1.307 RESID 336 (M): HA 4.589 4.589 4.509 0.080 RESID 336 (M): C 171.689 171.689 176.451 -4.762 RESID 336 (M): CA 55.536 55.536 54.658 0.878 RESID 336 (M): CB 31.343 31.343 33.258 -1.915 RESID 336 (M): H 7.965 7.965 7.827 0.138 RESID 337 (M): CA 56.006 56.006 54.930 1.076 RESID 337 (M): CB 32.388 32.388 33.447 -1.059 RESID 338 (G): N 109.119 109.119 114.863 -5.744 RESID 338 (G): CA 45.381 45.381 47.222 -1.841 RESID 338 (G): H 8.232 8.232 8.859 -0.627 RESID 339 (M): N 119.625 119.625 120.764 -1.139 RESID 339 (M): HA 4.281 4.281 4.177 0.104 RESID 339 (M): C 179.046 179.046 178.106 0.940 RESID 339 (M): CA 55.693 55.693 57.992 -2.299 RESID 339 (M): CB 32.543 32.543 32.045 0.498 RESID 339 (M): H 8.019 8.019 8.220 -0.201 RESID 340 (L): N 122.356 122.356 117.230 5.126 RESID 340 (L): HA 4.221 4.221 4.143 0.078 RESID 340 (L): C 176.907 176.907 177.051 -0.144 RESID 340 (L): CA 54.983 54.983 55.757 -0.773 RESID 340 (L): CB 42.190 42.190 41.763 0.427 RESID 340 (L): H 8.118 8.118 7.547 0.571 RESID 341 (A): N 123.935 123.935 118.107 5.828 RESID 341 (A): HA 4.940 4.940 4.538 0.402 RESID 341 (A): C 173.537 173.537 177.092 -3.555 RESID 341 (A): CA 53.490 53.490 51.561 1.929 RESID 341 (A): CB 18.785 18.785 19.595 -0.810 RESID 341 (A): H 8.140 8.140 7.557 0.583 RESID 342 (S): N 114.159 114.159 116.016 -1.857 RESID 342 (S): HA 4.163 4.163 4.576 -0.413 RESID 342 (S): CA 58.368 58.368 57.626 0.743 RESID 342 (S): CB 63.651 63.651 63.001 0.650 RESID 342 (S): H 8.049 8.049 7.518 0.531 RESID 343 (R): N 123.017 123.017 126.740 -3.723 RESID 343 (R): HA 4.395 4.395 4.330 0.065 RESID 343 (R): C 173.676 173.676 176.018 -2.342 RESID 343 (R): CA 56.242 56.242 56.172 0.070 RESID 343 (R): CB 30.502 30.502 30.216 0.286 RESID 343 (R): H 8.325 8.325 8.381 -0.056 RESID 344 (Q): N 120.573 120.573 123.648 -3.075 RESID 344 (Q): HA 4.196 4.196 4.478 -0.282 RESID 344 (Q): CA 55.311 55.311 55.012 0.299 RESID 344 (Q): CB 32.311 32.311 29.851 2.460 RESID 344 (Q): H 8.236 8.236 8.396 -0.160 RESID 345 (N): N 119.931 119.931 120.611 -0.680 RESID 345 (N): HA 4.338 4.338 4.774 -0.436 RESID 345 (N): C 172.956 172.956 175.128 -2.172 RESID 345 (N): CA 53.311 53.311 52.836 0.475 RESID 345 (N): CB 38.755 38.755 39.637 -0.882 RESID 345 (N): H 8.296 8.296 8.481 -0.185 RESID 346 (Q): N 120.624 120.624 121.835 -1.211 RESID 346 (Q): HA 4.659 4.659 4.404 0.255 RESID 346 (Q): C 175.224 175.224 175.922 -0.698 RESID 346 (Q): CA 55.737 55.737 56.041 -0.304 RESID 346 (Q): CB 30.841 30.841 30.200 0.641 RESID 346 (Q): H 8.310 8.310 8.516 -0.206 RESID 347 (S): N 116.925 116.925 114.387 2.538 RESID 347 (S): HA 4.239 4.239 4.114 0.125 RESID 347 (S): CA 58.479 58.479 58.755 -0.276 RESID 347 (S): CB 63.923 63.923 62.600 1.323 RESID 347 (S): H 8.328 8.328 8.600 -0.272 RESID 348 (G): N 110.652 110.652 108.216 2.436 RESID 348 (G): C 174.463 174.463 173.974 0.489 RESID 348 (G): CA 44.589 44.589 43.222 1.367 RESID 348 (G): H 8.187 8.187 8.068 0.119 RESID 350 (S): N 116.058 116.058 113.968 2.090 RESID 350 (S): HA 4.335 4.335 4.373 -0.038 RESID 350 (S): C 177.406 177.406 176.628 0.778 RESID 350 (S): CA 58.498 58.498 59.582 -1.084 RESID 350 (S): CB 63.823 63.823 63.107 0.716 RESID 350 (S): H 8.452 8.452 7.839 0.613 RESID 351 (G): N 110.491 110.491 109.325 1.166 RESID 351 (G): C 175.085 175.085 175.085 0.000 RESID 351 (G): H 8.297 8.297 8.294 0.003 RESID 353 (N): CA 53.382 53.382 52.839 0.543 RESID 353 (N): CB 38.717 38.717 39.436 -0.719 RESID 354 (Q): N 120.170 120.170 118.401 1.769 RESID 354 (Q): C 175.280 175.280 174.673 0.607 RESID 354 (Q): CA 56.096 56.096 56.531 -0.435 RESID 354 (Q): CB 29.082 29.082 27.907 1.175 RESID 354 (Q): H 8.328 8.328 7.789 0.539 RESID 355 (N): N 119.284 119.284 118.252 1.032 RESID 355 (N): HA 5.490 5.490 4.520 0.970 RESID 355 (N): C 175.833 175.833 175.812 0.021 RESID 355 (N): CA 53.381 53.381 55.307 -1.926 RESID 355 (N): CB 38.717 38.717 38.648 0.069 RESID 355 (N): H 8.410 8.410 8.569 -0.159 RESID 356 (Q): N 118.628 118.628 118.804 -0.176 RESID 356 (Q): HA 4.689 4.689 4.206 0.483 RESID 356 (Q): C 173.976 173.976 176.634 -2.658 RESID 356 (Q): CA 56.026 56.026 57.211 -1.185 RESID 356 (Q): CB 29.080 29.080 27.215 1.865 RESID 356 (Q): H 8.431 8.431 8.105 0.326 RESID 357 (G): N 109.462 109.462 113.129 -3.667 RESID 357 (G): C 176.395 176.395 173.377 3.018 RESID 357 (G): CA 45.274 45.274 44.625 0.649 RESID 357 (G): H 8.373 8.373 8.764 -0.391 RESID 358 (N): N 118.449 118.449 119.795 -1.346 RESID 358 (N): HA 4.599 4.599 4.892 -0.293 RESID 358 (N): C 173.781 173.781 173.903 -0.122 RESID 358 (N): CA 53.230 53.230 52.402 0.828 RESID 358 (N): CB 38.699 38.699 40.077 -1.378 RESID 358 (N): H 8.239 8.239 8.319 -0.080 RESID 359 (M): N 120.886 120.886 124.533 -3.647 RESID 359 (M): HA 4.380 4.380 4.559 -0.179 RESID 359 (M): C 175.184 175.184 175.355 -0.171 RESID 359 (M): CA 55.613 55.613 55.051 0.562 RESID 359 (M): CB 32.575 32.575 31.431 1.144 RESID 359 (M): H 8.298 8.298 8.577 -0.279 N HA C CA CB H RESID 315 (A): 2.617 0.258 -3.664 4.116 0.045 -0.313 RESID 316 (F): 5.982 -0.463 ----- 1.967 0.464 0.426 RESID 317 (S): 0.086 -0.222 ----- ----- 0.665 0.732 RESID 318 (I): -1.106 0.464 ----- -2.254 ----- -0.878 RESID 319 (N): 3.258 -0.985 1.743 0.193 -0.071 0.192 RESID 321 (A): 5.345 -0.191 -4.150 0.372 0.417 0.166 RESID 322 (M): -0.879 -0.010 ----- -2.873 0.164 -0.152 RESID 323 (M): 1.482 -0.149 0.069 -2.431 0.318 -0.073 RESID 324 (A): 1.674 0.054 -5.686 -1.020 1.297 -0.091 RESID 325 (A): ----- ----- ----- -1.542 0.510 ----- RESID 326 (A): 1.591 0.087 -6.123 -1.622 0.507 0.562 RESID 327 (Q): -0.347 0.140 0.132 -1.872 0.287 0.039 RESID 328 (A): 1.784 ----- ----- ----- ----- -0.020 RESID 329 (A): -0.679 -0.008 ----- -2.006 0.188 0.341 RESID 330 (L): 2.605 -0.268 ----- -1.780 1.093 0.025 RESID 331 (Q): 1.109 ----- 0.341 ----- ----- 0.362 RESID 332 (S): 3.567 -0.414 ----- -0.819 0.430 0.347 RESID 333 (S): 0.930 0.027 0.205 -0.072 6.829 0.665 RESID 334 (W): 3.106 -0.348 -3.594 0.960 1.312 0.219 RESID 335 (G): 0.089 ----- ----- 0.613 ----- -0.432 RESID 336 (M): 1.307 0.080 -4.762 0.878 -1.915 0.138 RESID 337 (M): ----- ----- ----- 1.076 -1.059 ----- RESID 338 (G): -5.744 ----- ----- -1.841 ----- -0.627 RESID 339 (M): -1.139 0.104 0.940 -2.299 0.498 -0.201 RESID 340 (L): 5.126 0.078 -0.144 -0.773 0.427 0.571 RESID 341 (A): 5.828 0.402 -3.555 1.929 -0.810 0.583 RESID 342 (S): -1.857 -0.413 ----- 0.743 0.650 0.531 RESID 343 (R): -3.723 0.065 -2.342 0.070 0.286 -0.056 RESID 344 (Q): -3.075 -0.282 ----- 0.299 2.460 -0.160 RESID 345 (N): -0.680 -0.436 -2.172 0.475 -0.882 -0.185 RESID 346 (Q): -1.211 0.255 -0.698 -0.304 0.641 -0.206 RESID 347 (S): 2.538 0.125 ----- -0.276 1.323 -0.272 RESID 348 (G): 2.436 ----- 0.489 1.367 ----- 0.119 RESID 350 (S): 2.090 -0.038 0.778 -1.084 0.716 0.613 RESID 351 (G): 1.166 ----- 0.000 ----- ----- 0.003 RESID 353 (N): ----- ----- ----- 0.543 -0.719 ----- RESID 354 (Q): 1.769 ----- 0.607 -0.435 1.175 0.539 RESID 355 (N): 1.032 0.970 0.021 -1.926 0.069 -0.159 RESID 356 (Q): -0.176 0.483 -2.658 -1.185 1.865 0.326 RESID 357 (G): -3.667 ----- 3.018 0.649 ----- -0.391 RESID 358 (N): -1.346 -0.293 -0.122 0.828 -1.378 -0.080 RESID 359 (M): -3.647 -0.179 -0.171 0.562 1.144 -0.279 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 40 Average Difference: -0.705 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 39 Average Difference: 0.035 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 2.591 ppm Count: 27 Average Difference: 1.144 +/- 2.370 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 39 Average Difference: 0.277 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 34 Average Difference: -0.557 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 40 Average Difference: -0.063 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 108.590 1.623 RESID 314 (G): C 175.036 175.036 175.073 -0.037 RESID 314 (G): CA 45.237 45.237 45.334 -0.097 RESID 314 (G): H 8.286 8.286 8.488 -0.202 RESID 315 (A): N 123.597 123.597 123.513 0.084 RESID 315 (A): HA 4.365 4.365 4.136 0.229 RESID 315 (A): C 173.676 173.676 178.195 -4.519 RESID 315 (A): CA 58.331 58.331 54.324 4.007 RESID 315 (A): CB 19.049 19.049 18.844 0.205 RESID 315 (A): H 7.985 7.985 7.971 0.014 RESID 316 (F): N 117.741 117.741 113.694 4.047 RESID 316 (F): HA 4.327 4.327 4.686 -0.359 RESID 316 (F): CA 57.704 57.704 56.956 0.747 RESID 316 (F): CB 39.489 39.489 38.932 0.557 RESID 316 (F): H 8.172 8.172 7.796 0.376 RESID 317 (S): N 116.831 116.831 116.764 0.067 RESID 317 (S): HA 4.249 4.249 4.469 -0.220 RESID 317 (S): CB 63.956 63.956 63.589 0.367 RESID 317 (S): H 7.978 7.978 7.227 0.751 RESID 318 (I): N 121.711 121.711 119.288 2.423 RESID 318 (I): HA 4.121 4.121 4.353 -0.232 RESID 318 (I): CA 61.023 61.023 60.960 0.063 RESID 318 (I): H 7.999 7.999 8.331 -0.332 RESID 319 (N): N 124.034 124.034 121.966 2.068 RESID 319 (N): HA 4.011 4.011 5.051 -1.040 RESID 319 (N): C 175.455 175.455 173.351 2.104 RESID 319 (N): CA 52.318 52.318 50.414 1.904 RESID 319 (N): CB 38.717 38.717 38.923 -0.206 RESID 319 (N): H 8.406 8.406 7.909 0.497 RESID 321 (A): N 121.486 121.486 126.361 -4.875 RESID 321 (A): HA 4.129 4.129 4.425 -0.296 RESID 321 (A): C 173.805 173.805 178.533 -4.728 RESID 321 (A): CA 53.286 53.286 53.183 0.103 RESID 321 (A): CB 18.592 18.592 19.714 -1.122 RESID 321 (A): H 8.095 8.095 8.204 -0.109 RESID 322 (M): N 118.406 118.406 119.699 -1.293 RESID 322 (M): HA 4.186 4.186 4.150 0.036 RESID 322 (M): CA 55.893 55.893 59.078 -3.185 RESID 322 (M): CB 32.645 32.645 32.894 -0.249 RESID 322 (M): H 7.956 7.956 8.409 -0.453 RESID 323 (M): N 119.678 119.678 116.605 3.073 RESID 323 (M): HA 4.202 4.202 4.359 -0.157 RESID 323 (M): C 176.740 176.740 177.946 -1.206 RESID 323 (M): CA 55.773 55.773 57.302 -1.529 RESID 323 (M): CB 32.697 32.697 31.329 1.368 RESID 323 (M): H 7.925 7.925 8.305 -0.380 RESID 324 (A): N 123.613 123.613 122.509 1.104 RESID 324 (A): HA 4.126 4.126 4.102 0.024 RESID 324 (A): C 173.502 173.502 179.246 -5.744 RESID 324 (A): CA 53.799 53.799 54.732 -0.933 RESID 324 (A): CB 19.075 19.075 18.208 0.867 RESID 324 (A): H 8.143 8.143 7.930 0.213 RESID 325 (A): CA 53.459 53.459 55.014 -1.554 RESID 325 (A): CB 18.727 18.727 18.246 0.481 RESID 326 (A): N 122.198 122.198 120.797 1.401 RESID 326 (A): HA 4.173 4.173 4.037 0.136 RESID 326 (A): C 173.893 173.893 180.029 -6.136 RESID 326 (A): CA 53.150 53.150 54.903 -1.753 RESID 326 (A): CB 18.727 18.727 18.267 0.460 RESID 326 (A): H 8.016 8.016 7.719 0.297 RESID 327 (Q): N 118.388 118.388 118.639 -0.251 RESID 327 (Q): HA 4.112 4.112 4.014 0.098 RESID 327 (Q): C 178.727 178.727 178.497 0.230 RESID 327 (Q): CA 56.894 56.894 58.735 -1.841 RESID 327 (Q): CB 28.992 28.992 28.809 0.183 RESID 327 (Q): H 8.041 8.041 7.896 0.145 RESID 328 (A): N 123.130 123.130 122.095 1.035 RESID 328 (A): H 8.023 8.023 8.364 -0.341 RESID 329 (A): N 121.206 121.206 121.154 0.052 RESID 329 (A): HA 4.117 4.117 4.089 0.028 RESID 329 (A): CA 52.988 52.988 54.768 -1.780 RESID 329 (A): CB 18.688 18.688 18.289 0.399 RESID 329 (A): H 7.882 7.882 7.628 0.254 RESID 330 (L): N 119.923 119.923 120.208 -0.285 RESID 330 (L): HA 3.966 3.966 4.281 -0.315 RESID 330 (L): CA 55.822 55.822 58.341 -2.519 RESID 330 (L): CB 42.024 42.024 41.336 0.688 RESID 330 (L): H 7.789 7.789 8.046 -0.257 RESID 331 (Q): N 120.205 120.205 117.279 2.926 RESID 331 (Q): C 178.048 178.048 178.772 -0.724 RESID 331 (Q): H 8.257 8.257 8.041 0.216 RESID 332 (S): N 115.598 115.598 112.574 3.024 RESID 332 (S): HA 4.024 4.024 4.260 -0.236 RESID 332 (S): CA 58.766 58.766 60.533 -1.768 RESID 332 (S): CB 63.685 63.685 63.281 0.404 RESID 332 (S): H 8.087 8.087 7.655 0.432 RESID 333 (S): N 117.414 117.414 115.399 2.015 RESID 333 (S): HA 4.297 4.297 4.160 0.137 RESID 333 (S): C 174.391 174.391 173.737 0.654 RESID 333 (S): CA 61.488 61.488 59.632 1.856 RESID 333 (S): CB 70.684 70.684 63.862 6.822 RESID 333 (S): H 8.096 8.096 7.529 0.567 RESID 334 (W): N 123.619 123.619 120.961 2.658 RESID 334 (W): HA 4.373 4.373 4.807 -0.434 RESID 334 (W): C 172.717 172.717 175.863 -3.146 RESID 334 (W): CA 58.332 58.332 57.018 1.314 RESID 334 (W): CB 32.364 32.364 31.975 0.389 RESID 334 (W): H 7.976 7.976 8.328 -0.352 RESID 335 (G): N 109.393 109.393 109.555 -0.162 RESID 335 (G): CA 45.371 45.371 45.025 0.346 RESID 335 (G): H 8.150 8.150 8.661 -0.511 RESID 336 (M): N 120.610 120.610 119.347 1.263 RESID 336 (M): HA 4.589 4.589 4.418 0.171 RESID 336 (M): C 171.689 171.689 176.851 -5.162 RESID 336 (M): CA 55.536 55.536 55.408 0.128 RESID 336 (M): CB 31.343 31.343 33.112 -1.769 RESID 336 (M): H 7.965 7.965 7.861 0.104 RESID 337 (M): CA 56.006 56.006 54.565 1.442 RESID 337 (M): CB 32.388 32.388 33.047 -0.659 RESID 338 (G): N 109.119 109.119 110.116 -0.997 RESID 338 (G): CA 45.381 45.381 46.977 -1.596 RESID 338 (G): H 8.232 8.232 8.730 -0.498 RESID 339 (M): N 119.625 119.625 118.858 0.767 RESID 339 (M): HA 4.281 4.281 4.333 -0.052 RESID 339 (M): C 179.046 179.046 177.161 1.885 RESID 339 (M): CA 55.693 55.693 56.076 -0.383 RESID 339 (M): CB 32.543 32.543 32.332 0.211 RESID 339 (M): H 8.019 8.019 7.805 0.214 RESID 340 (L): N 122.356 122.356 115.960 6.396 RESID 340 (L): HA 4.221 4.221 4.253 -0.032 RESID 340 (L): C 176.907 176.907 177.122 -0.215 RESID 340 (L): CA 54.983 54.983 54.991 -0.008 RESID 340 (L): CB 42.190 42.190 41.623 0.567 RESID 340 (L): H 8.118 8.118 7.756 0.362 RESID 341 (A): N 123.935 123.935 121.539 2.396 RESID 341 (A): HA 4.940 4.940 4.282 0.658 RESID 341 (A): C 173.537 173.537 177.278 -3.741 RESID 341 (A): CA 53.490 53.490 52.022 1.468 RESID 341 (A): CB 18.785 18.785 17.389 1.396 RESID 341 (A): H 8.140 8.140 7.432 0.708 RESID 342 (S): N 114.159 114.159 116.872 -2.713 RESID 342 (S): HA 4.163 4.163 4.340 -0.177 RESID 342 (S): CA 58.368 58.368 58.382 -0.014 RESID 342 (S): CB 63.651 63.651 63.817 -0.166 RESID 342 (S): H 8.049 8.049 8.027 0.022 RESID 343 (R): N 123.017 123.017 123.299 -0.282 RESID 343 (R): HA 4.395 4.395 4.273 0.122 RESID 343 (R): C 173.676 173.676 175.359 -1.683 RESID 343 (R): CA 56.242 56.242 55.828 0.414 RESID 343 (R): CB 30.502 30.502 29.080 1.422 RESID 343 (R): H 8.325 8.325 7.900 0.425 RESID 344 (Q): N 120.573 120.573 124.770 -4.197 RESID 344 (Q): HA 4.196 4.196 4.483 -0.287 RESID 344 (Q): CA 55.311 55.311 54.881 0.430 RESID 344 (Q): CB 32.311 32.311 31.302 1.009 RESID 344 (Q): H 8.236 8.236 8.331 -0.095 RESID 345 (N): N 119.931 119.931 120.886 -0.955 RESID 345 (N): HA 4.338 4.338 4.629 -0.291 RESID 345 (N): C 172.956 172.956 174.988 -2.032 RESID 345 (N): CA 53.311 53.311 53.256 0.055 RESID 345 (N): CB 38.755 38.755 39.005 -0.250 RESID 345 (N): H 8.296 8.296 8.519 -0.223 RESID 346 (Q): N 120.624 120.624 121.976 -1.352 RESID 346 (Q): HA 4.659 4.659 4.501 0.158 RESID 346 (Q): C 175.224 175.224 175.423 -0.199 RESID 346 (Q): CA 55.737 55.737 55.142 0.595 RESID 346 (Q): CB 30.841 30.841 31.281 -0.440 RESID 346 (Q): H 8.310 8.310 8.555 -0.245 RESID 347 (S): N 116.925 116.925 118.066 -1.141 RESID 347 (S): HA 4.239 4.239 4.540 -0.301 RESID 347 (S): CA 58.479 58.479 57.920 0.558 RESID 347 (S): CB 63.923 63.923 63.785 0.138 RESID 347 (S): H 8.328 8.328 8.588 -0.260 RESID 348 (G): N 110.652 110.652 113.759 -3.107 RESID 348 (G): C 174.463 174.463 172.401 2.062 RESID 348 (G): CA 44.589 44.589 46.361 -1.772 RESID 348 (G): H 8.187 8.187 8.359 -0.172 RESID 350 (S): N 116.058 116.058 116.379 -0.321 RESID 350 (S): HA 4.335 4.335 4.334 0.001 RESID 350 (S): C 177.406 177.406 175.837 1.569 RESID 350 (S): CA 58.498 58.498 60.629 -2.131 RESID 350 (S): CB 63.823 63.823 63.506 0.317 RESID 350 (S): H 8.452 8.452 7.965 0.487 RESID 351 (G): N 110.491 110.491 109.916 0.575 RESID 351 (G): C 175.085 175.085 174.022 1.063 RESID 351 (G): H 8.297 8.297 8.518 -0.221 RESID 353 (N): CA 53.382 53.382 55.523 -2.141 RESID 353 (N): CB 38.717 38.717 38.968 -0.251 RESID 354 (Q): N 120.170 120.170 117.383 2.787 RESID 354 (Q): C 175.280 175.280 175.364 -0.084 RESID 354 (Q): CA 56.096 56.096 55.305 0.791 RESID 354 (Q): CB 29.082 29.082 26.893 2.189 RESID 354 (Q): H 8.328 8.328 8.103 0.225 RESID 355 (N): N 119.284 119.284 119.935 -0.651 RESID 355 (N): HA 5.490 5.490 4.611 0.879 RESID 355 (N): C 175.833 175.833 174.746 1.087 RESID 355 (N): CA 53.381 53.381 54.073 -0.692 RESID 355 (N): CB 38.717 38.717 39.651 -0.934 RESID 355 (N): H 8.410 8.410 8.248 0.162 RESID 356 (Q): N 118.628 118.628 119.556 -0.928 RESID 356 (Q): HA 4.689 4.689 4.202 0.487 RESID 356 (Q): C 173.976 173.976 175.851 -1.875 RESID 356 (Q): CA 56.026 56.026 57.359 -1.333 RESID 356 (Q): CB 29.080 29.080 28.831 0.249 RESID 356 (Q): H 8.431 8.431 8.275 0.156 RESID 357 (G): N 109.462 109.462 113.372 -3.910 RESID 357 (G): C 176.395 176.395 174.190 2.205 RESID 357 (G): CA 45.274 45.274 44.702 0.572 RESID 357 (G): H 8.373 8.373 8.718 -0.345 RESID 358 (N): N 118.449 118.449 121.705 -3.256 RESID 358 (N): HA 4.599 4.599 4.822 -0.223 RESID 358 (N): C 173.781 173.781 174.762 -0.981 RESID 358 (N): CA 53.230 53.230 53.102 0.128 RESID 358 (N): CB 38.699 38.699 38.013 0.686 RESID 358 (N): H 8.239 8.239 8.050 0.189 RESID 359 (M): N 120.886 120.886 122.993 -2.107 RESID 359 (M): HA 4.380 4.380 4.811 -0.431 RESID 359 (M): C 175.184 175.184 175.571 -0.387 RESID 359 (M): CA 55.613 55.613 55.015 0.598 RESID 359 (M): CB 32.575 32.575 34.196 -1.621 RESID 359 (M): H 8.298 8.298 8.340 -0.042 N HA C CA CB H RESID 315 (A): 0.084 0.229 -4.519 4.007 0.205 0.014 RESID 316 (F): 4.047 -0.359 ----- 0.747 0.557 0.376 RESID 317 (S): 0.067 -0.220 ----- ----- 0.367 0.751 RESID 318 (I): 2.423 -0.232 ----- 0.063 ----- -0.332 RESID 319 (N): 2.068 -1.040 2.104 1.904 -0.206 0.497 RESID 321 (A): -4.875 -0.296 -4.728 0.103 -1.122 -0.109 RESID 322 (M): -1.293 0.036 ----- -3.185 -0.249 -0.453 RESID 323 (M): 3.073 -0.157 -1.206 -1.529 1.368 -0.380 RESID 324 (A): 1.104 0.024 -5.744 -0.933 0.867 0.213 RESID 325 (A): ----- ----- ----- -1.554 0.481 ----- RESID 326 (A): 1.401 0.136 -6.136 -1.753 0.460 0.297 RESID 327 (Q): -0.251 0.098 0.230 -1.841 0.183 0.145 RESID 328 (A): 1.035 ----- ----- ----- ----- -0.341 RESID 329 (A): 0.052 0.028 ----- -1.780 0.399 0.254 RESID 330 (L): -0.285 -0.315 ----- -2.519 0.688 -0.257 RESID 331 (Q): 2.926 ----- -0.724 ----- ----- 0.216 RESID 332 (S): 3.024 -0.236 ----- -1.768 0.404 0.432 RESID 333 (S): 2.015 0.137 0.654 1.856 6.822 0.567 RESID 334 (W): 2.658 -0.434 -3.146 1.314 0.389 -0.352 RESID 335 (G): -0.162 ----- ----- 0.346 ----- -0.511 RESID 336 (M): 1.263 0.171 -5.162 0.128 -1.769 0.104 RESID 337 (M): ----- ----- ----- 1.442 -0.659 ----- RESID 338 (G): -0.997 ----- ----- -1.596 ----- -0.498 RESID 339 (M): 0.767 -0.052 1.885 -0.383 0.211 0.214 RESID 340 (L): 6.396 -0.032 -0.215 -0.008 0.567 0.362 RESID 341 (A): 2.396 0.658 -3.741 1.468 1.396 0.708 RESID 342 (S): -2.713 -0.177 ----- -0.014 -0.166 0.022 RESID 343 (R): -0.282 0.122 -1.683 0.414 1.422 0.425 RESID 344 (Q): -4.197 -0.287 ----- 0.430 1.009 -0.095 RESID 345 (N): -0.955 -0.291 -2.032 0.055 -0.250 -0.223 RESID 346 (Q): -1.352 0.158 -0.199 0.595 -0.440 -0.245 RESID 347 (S): -1.141 -0.301 ----- 0.558 0.138 -0.260 RESID 348 (G): -3.107 ----- 2.062 -1.772 ----- -0.172 RESID 350 (S): -0.321 0.001 1.569 -2.131 0.317 0.487 RESID 351 (G): 0.575 ----- 1.063 ----- ----- -0.221 RESID 353 (N): ----- ----- ----- -2.141 -0.251 ----- RESID 354 (Q): 2.787 ----- -0.084 0.791 2.189 0.225 RESID 355 (N): -0.651 0.879 1.087 -0.692 -0.934 0.162 RESID 356 (Q): -0.928 0.487 -1.875 -1.333 0.249 0.156 RESID 357 (G): -3.910 ----- 2.205 0.572 ----- -0.345 RESID 358 (N): -3.256 -0.223 -0.981 0.128 0.686 0.189 RESID 359 (M): -2.107 -0.431 -0.387 0.598 -1.621 -0.042 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 40 Average Difference: -0.225 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 39 Average Difference: 0.045 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 2.721 ppm Count: 27 Average Difference: 1.101 +/- 2.536 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 39 Average Difference: 0.244 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 34 Average Difference: -0.403 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 40 Average Difference: -0.045 +/- 0.344 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 108.582 1.631 RESID 314 (G): C 175.036 175.036 174.544 0.492 RESID 314 (G): CA 45.237 45.237 45.096 0.141 RESID 314 (G): H 8.286 8.286 8.213 0.073 RESID 315 (A): N 123.597 123.597 123.489 0.108 RESID 315 (A): HA 4.365 4.365 4.050 0.315 RESID 315 (A): C 173.676 173.676 177.404 -3.728 RESID 315 (A): CA 58.331 58.331 53.288 5.043 RESID 315 (A): CB 19.049 19.049 18.608 0.441 RESID 315 (A): H 7.985 7.985 8.150 -0.165 RESID 316 (F): N 117.741 117.741 116.412 1.329 RESID 316 (F): HA 4.327 4.327 4.477 -0.150 RESID 316 (F): CA 57.704 57.704 57.852 -0.148 RESID 316 (F): CB 39.489 39.489 38.513 0.976 RESID 316 (F): H 8.172 8.172 7.889 0.283 RESID 317 (S): N 116.831 116.831 116.129 0.702 RESID 317 (S): HA 4.249 4.249 4.457 -0.208 RESID 317 (S): CB 63.956 63.956 63.831 0.125 RESID 317 (S): H 7.978 7.978 7.640 0.338 RESID 318 (I): N 121.711 121.711 123.538 -1.827 RESID 318 (I): HA 4.121 4.121 4.157 -0.036 RESID 318 (I): CA 61.023 61.023 59.884 1.139 RESID 318 (I): H 7.999 7.999 8.345 -0.346 RESID 319 (N): N 124.034 124.034 128.885 -4.851 RESID 319 (N): HA 4.011 4.011 4.865 -0.854 RESID 319 (N): C 175.455 175.455 173.251 2.204 RESID 319 (N): CA 52.318 52.318 52.258 0.061 RESID 319 (N): CB 38.717 38.717 38.452 0.265 RESID 319 (N): H 8.406 8.406 8.524 -0.118 RESID 321 (A): N 121.486 121.486 126.781 -5.295 RESID 321 (A): HA 4.129 4.129 4.269 -0.140 RESID 321 (A): C 173.805 173.805 178.249 -4.444 RESID 321 (A): CA 53.286 53.286 53.022 0.264 RESID 321 (A): CB 18.592 18.592 19.058 -0.466 RESID 321 (A): H 8.095 8.095 8.310 -0.215 RESID 322 (M): N 118.406 118.406 120.445 -2.039 RESID 322 (M): HA 4.186 4.186 4.415 -0.229 RESID 322 (M): CA 55.893 55.893 57.916 -2.023 RESID 322 (M): CB 32.645 32.645 32.414 0.231 RESID 322 (M): H 7.956 7.956 8.627 -0.671 RESID 323 (M): N 119.678 119.678 118.542 1.136 RESID 323 (M): HA 4.202 4.202 4.308 -0.106 RESID 323 (M): C 176.740 176.740 177.934 -1.194 RESID 323 (M): CA 55.773 55.773 57.527 -1.754 RESID 323 (M): CB 32.697 32.697 30.415 2.282 RESID 323 (M): H 7.925 7.925 8.362 -0.437 RESID 324 (A): N 123.613 123.613 122.140 1.473 RESID 324 (A): HA 4.126 4.126 4.097 0.029 RESID 324 (A): C 173.502 173.502 179.520 -6.018 RESID 324 (A): CA 53.799 53.799 54.930 -1.131 RESID 324 (A): CB 19.075 19.075 17.815 1.260 RESID 324 (A): H 8.143 8.143 8.316 -0.173 RESID 325 (A): CA 53.459 53.459 54.346 -0.887 RESID 325 (A): CB 18.727 18.727 18.561 0.165 RESID 326 (A): N 122.198 122.198 121.624 0.574 RESID 326 (A): HA 4.173 4.173 3.907 0.266 RESID 326 (A): C 173.893 173.893 179.648 -5.755 RESID 326 (A): CA 53.150 53.150 54.951 -1.801 RESID 326 (A): CB 18.727 18.727 18.336 0.391 RESID 326 (A): H 8.016 8.016 7.767 0.249 RESID 327 (Q): N 118.388 118.388 117.112 1.276 RESID 327 (Q): HA 4.112 4.112 4.069 0.043 RESID 327 (Q): C 178.727 178.727 178.431 0.296 RESID 327 (Q): CA 56.894 56.894 58.495 -1.601 RESID 327 (Q): CB 28.992 28.992 28.280 0.712 RESID 327 (Q): H 8.041 8.041 8.322 -0.281 RESID 328 (A): N 123.130 123.130 121.455 1.675 RESID 328 (A): H 8.023 8.023 7.286 0.737 RESID 329 (A): N 121.206 121.206 120.932 0.274 RESID 329 (A): HA 4.117 4.117 4.139 -0.022 RESID 329 (A): CA 52.988 52.988 54.053 -1.065 RESID 329 (A): CB 18.688 18.688 18.522 0.166 RESID 329 (A): H 7.882 7.882 7.787 0.095 RESID 330 (L): N 119.923 119.923 121.348 -1.425 RESID 330 (L): HA 3.966 3.966 4.129 -0.163 RESID 330 (L): CA 55.822 55.822 57.988 -2.166 RESID 330 (L): CB 42.024 42.024 41.991 0.033 RESID 330 (L): H 7.789 7.789 8.299 -0.510 RESID 331 (Q): N 120.205 120.205 117.024 3.181 RESID 331 (Q): C 178.048 178.048 177.536 0.512 RESID 331 (Q): H 8.257 8.257 8.137 0.120 RESID 332 (S): N 115.598 115.598 112.941 2.657 RESID 332 (S): HA 4.024 4.024 4.552 -0.528 RESID 332 (S): CA 58.766 58.766 59.711 -0.945 RESID 332 (S): CB 63.685 63.685 63.318 0.367 RESID 332 (S): H 8.087 8.087 7.601 0.486 RESID 333 (S): N 117.414 117.414 117.408 0.006 RESID 333 (S): HA 4.297 4.297 4.081 0.216 RESID 333 (S): C 174.391 174.391 174.323 0.068 RESID 333 (S): CA 61.488 61.488 61.236 0.252 RESID 333 (S): CB 70.684 70.684 63.157 7.527 RESID 333 (S): H 8.096 8.096 7.926 0.170 RESID 334 (W): N 123.619 123.619 118.761 4.858 RESID 334 (W): HA 4.373 4.373 4.770 -0.397 RESID 334 (W): C 172.717 172.717 176.208 -3.491 RESID 334 (W): CA 58.332 58.332 56.978 1.354 RESID 334 (W): CB 32.364 32.364 31.217 1.147 RESID 334 (W): H 7.976 7.976 7.533 0.443 RESID 335 (G): N 109.393 109.393 106.842 2.551 RESID 335 (G): CA 45.371 45.371 45.228 0.143 RESID 335 (G): H 8.150 8.150 8.681 -0.531 RESID 336 (M): N 120.610 120.610 118.962 1.648 RESID 336 (M): HA 4.589 4.589 4.552 0.037 RESID 336 (M): C 171.689 171.689 176.198 -4.509 RESID 336 (M): CA 55.536 55.536 54.756 0.780 RESID 336 (M): CB 31.343 31.343 33.838 -2.495 RESID 336 (M): H 7.965 7.965 7.788 0.177 RESID 337 (M): CA 56.006 56.006 55.345 0.661 RESID 337 (M): CB 32.388 32.388 33.265 -0.877 RESID 338 (G): N 109.119 109.119 111.686 -2.567 RESID 338 (G): CA 45.381 45.381 46.960 -1.579 RESID 338 (G): H 8.232 8.232 8.878 -0.646 RESID 339 (M): N 119.625 119.625 120.034 -0.409 RESID 339 (M): HA 4.281 4.281 4.228 0.053 RESID 339 (M): C 179.046 179.046 176.452 2.594 RESID 339 (M): CA 55.693 55.693 58.034 -2.341 RESID 339 (M): CB 32.543 32.543 32.688 -0.145 RESID 339 (M): H 8.019 8.019 8.149 -0.130 RESID 340 (L): N 122.356 122.356 113.743 8.613 RESID 340 (L): HA 4.221 4.221 4.589 -0.368 RESID 340 (L): C 176.907 176.907 177.187 -0.280 RESID 340 (L): CA 54.983 54.983 56.069 -1.086 RESID 340 (L): CB 42.190 42.190 41.437 0.753 RESID 340 (L): H 8.118 8.118 7.515 0.603 RESID 341 (A): N 123.935 123.935 121.569 2.366 RESID 341 (A): HA 4.940 4.940 4.471 0.469 RESID 341 (A): C 173.537 173.537 178.465 -4.928 RESID 341 (A): CA 53.490 53.490 52.645 0.845 RESID 341 (A): CB 18.785 18.785 20.267 -1.482 RESID 341 (A): H 8.140 8.140 7.795 0.345 RESID 342 (S): N 114.159 114.159 115.853 -1.694 RESID 342 (S): HA 4.163 4.163 4.493 -0.330 RESID 342 (S): CA 58.368 58.368 58.890 -0.522 RESID 342 (S): CB 63.651 63.651 63.769 -0.118 RESID 342 (S): H 8.049 8.049 8.304 -0.255 RESID 343 (R): N 123.017 123.017 124.021 -1.004 RESID 343 (R): HA 4.395 4.395 4.282 0.113 RESID 343 (R): C 173.676 173.676 175.893 -2.217 RESID 343 (R): CA 56.242 56.242 56.297 -0.055 RESID 343 (R): CB 30.502 30.502 30.520 -0.018 RESID 343 (R): H 8.325 8.325 8.506 -0.181 RESID 344 (Q): N 120.573 120.573 123.946 -3.373 RESID 344 (Q): HA 4.196 4.196 4.510 -0.314 RESID 344 (Q): CA 55.311 55.311 54.832 0.479 RESID 344 (Q): CB 32.311 32.311 30.999 1.312 RESID 344 (Q): H 8.236 8.236 8.552 -0.316 RESID 345 (N): N 119.931 119.931 119.748 0.183 RESID 345 (N): HA 4.338 4.338 4.745 -0.407 RESID 345 (N): C 172.956 172.956 174.858 -1.902 RESID 345 (N): CA 53.311 53.311 53.023 0.288 RESID 345 (N): CB 38.755 38.755 39.227 -0.472 RESID 345 (N): H 8.296 8.296 8.556 -0.260 RESID 346 (Q): N 120.624 120.624 122.450 -1.826 RESID 346 (Q): HA 4.659 4.659 4.581 0.078 RESID 346 (Q): C 175.224 175.224 175.122 0.102 RESID 346 (Q): CA 55.737 55.737 55.744 -0.007 RESID 346 (Q): CB 30.841 30.841 30.141 0.700 RESID 346 (Q): H 8.310 8.310 8.728 -0.418 RESID 347 (S): N 116.925 116.925 115.959 0.966 RESID 347 (S): HA 4.239 4.239 4.830 -0.591 RESID 347 (S): CA 58.479 58.479 57.613 0.866 RESID 347 (S): CB 63.923 63.923 64.329 -0.406 RESID 347 (S): H 8.328 8.328 8.392 -0.064 RESID 348 (G): N 110.652 110.652 109.225 1.427 RESID 348 (G): C 174.463 174.463 172.638 1.825 RESID 348 (G): CA 44.589 44.589 43.935 0.654 RESID 348 (G): H 8.187 8.187 8.404 -0.217 RESID 350 (S): N 116.058 116.058 119.458 -3.400 RESID 350 (S): HA 4.335 4.335 4.228 0.107 RESID 350 (S): C 177.406 177.406 176.989 0.417 RESID 350 (S): CA 58.498 58.498 60.932 -2.434 RESID 350 (S): CB 63.823 63.823 63.224 0.599 RESID 350 (S): H 8.452 8.452 8.768 -0.316 RESID 351 (G): N 110.491 110.491 108.722 1.769 RESID 351 (G): C 175.085 175.085 174.576 0.509 RESID 351 (G): H 8.297 8.297 8.248 0.049 RESID 353 (N): CA 53.382 53.382 52.626 0.756 RESID 353 (N): CB 38.717 38.717 37.464 1.253 RESID 354 (Q): N 120.170 120.170 119.110 1.060 RESID 354 (Q): C 175.280 175.280 174.313 0.967 RESID 354 (Q): CA 56.096 56.096 55.338 0.758 RESID 354 (Q): CB 29.082 29.082 30.258 -1.176 RESID 354 (Q): H 8.328 8.328 7.657 0.671 RESID 355 (N): N 119.284 119.284 117.086 2.198 RESID 355 (N): HA 5.490 5.490 4.692 0.798 RESID 355 (N): C 175.833 175.833 175.473 0.360 RESID 355 (N): CA 53.381 53.381 53.202 0.179 RESID 355 (N): CB 38.717 38.717 38.849 -0.132 RESID 355 (N): H 8.410 8.410 8.701 -0.291 RESID 356 (Q): N 118.628 118.628 119.333 -0.705 RESID 356 (Q): HA 4.689 4.689 4.202 0.487 RESID 356 (Q): C 173.976 173.976 176.564 -2.588 RESID 356 (Q): CA 56.026 56.026 57.133 -1.107 RESID 356 (Q): CB 29.080 29.080 28.576 0.504 RESID 356 (Q): H 8.431 8.431 7.890 0.541 RESID 357 (G): N 109.462 109.462 113.274 -3.812 RESID 357 (G): C 176.395 176.395 174.496 1.899 RESID 357 (G): CA 45.274 45.274 44.800 0.473 RESID 357 (G): H 8.373 8.373 8.936 -0.563 RESID 358 (N): N 118.449 118.449 119.707 -1.258 RESID 358 (N): HA 4.599 4.599 4.512 0.087 RESID 358 (N): C 173.781 173.781 175.807 -2.026 RESID 358 (N): CA 53.230 53.230 54.996 -1.766 RESID 358 (N): CB 38.699 38.699 38.760 -0.060 RESID 358 (N): H 8.239 8.239 8.076 0.163 RESID 359 (M): N 120.886 120.886 120.773 0.113 RESID 359 (M): HA 4.380 4.380 4.579 -0.199 RESID 359 (M): C 175.184 175.184 176.386 -1.202 RESID 359 (M): CA 55.613 55.613 54.614 0.999 RESID 359 (M): CB 32.575 32.575 32.568 0.007 RESID 359 (M): H 8.298 8.298 7.942 0.355 N HA C CA CB H RESID 315 (A): 0.108 0.315 -3.728 5.043 0.441 -0.165 RESID 316 (F): 1.329 -0.150 ----- -0.148 0.976 0.283 RESID 317 (S): 0.702 -0.208 ----- ----- 0.125 0.338 RESID 318 (I): -1.827 -0.036 ----- 1.139 ----- -0.346 RESID 319 (N): -4.851 -0.854 2.204 0.061 0.265 -0.118 RESID 321 (A): -5.295 -0.140 -4.444 0.264 -0.466 -0.215 RESID 322 (M): -2.039 -0.229 ----- -2.023 0.231 -0.671 RESID 323 (M): 1.136 -0.106 -1.194 -1.754 2.282 -0.437 RESID 324 (A): 1.473 0.029 -6.018 -1.131 1.260 -0.173 RESID 325 (A): ----- ----- ----- -0.887 0.165 ----- RESID 326 (A): 0.574 0.266 -5.755 -1.801 0.391 0.249 RESID 327 (Q): 1.276 0.043 0.296 -1.601 0.712 -0.281 RESID 328 (A): 1.675 ----- ----- ----- ----- 0.737 RESID 329 (A): 0.274 -0.022 ----- -1.065 0.166 0.095 RESID 330 (L): -1.425 -0.163 ----- -2.166 0.033 -0.510 RESID 331 (Q): 3.181 ----- 0.512 ----- ----- 0.120 RESID 332 (S): 2.657 -0.528 ----- -0.945 0.367 0.486 RESID 333 (S): 0.006 0.216 0.068 0.252 7.527 0.170 RESID 334 (W): 4.858 -0.397 -3.491 1.354 1.147 0.443 RESID 335 (G): 2.551 ----- ----- 0.143 ----- -0.531 RESID 336 (M): 1.648 0.037 -4.509 0.780 -2.495 0.177 RESID 337 (M): ----- ----- ----- 0.661 -0.877 ----- RESID 338 (G): -2.567 ----- ----- -1.579 ----- -0.646 RESID 339 (M): -0.409 0.053 2.594 -2.341 -0.145 -0.130 RESID 340 (L): 8.613 -0.368 -0.280 -1.086 0.753 0.603 RESID 341 (A): 2.366 0.469 -4.928 0.845 -1.482 0.345 RESID 342 (S): -1.694 -0.330 ----- -0.522 -0.118 -0.255 RESID 343 (R): -1.004 0.113 -2.217 -0.055 -0.018 -0.181 RESID 344 (Q): -3.373 -0.314 ----- 0.479 1.312 -0.316 RESID 345 (N): 0.183 -0.407 -1.902 0.288 -0.472 -0.260 RESID 346 (Q): -1.826 0.078 0.102 -0.007 0.700 -0.418 RESID 347 (S): 0.966 -0.591 ----- 0.866 -0.406 -0.064 RESID 348 (G): 1.427 ----- 1.825 0.654 ----- -0.217 RESID 350 (S): -3.400 0.107 0.417 -2.434 0.599 -0.316 RESID 351 (G): 1.769 ----- 0.509 ----- ----- 0.049 RESID 353 (N): ----- ----- ----- 0.756 1.253 ----- RESID 354 (Q): 1.060 ----- 0.967 0.758 -1.176 0.671 RESID 355 (N): 2.198 0.798 0.360 0.179 -0.132 -0.291 RESID 356 (Q): -0.705 0.487 -2.588 -1.107 0.504 0.541 RESID 357 (G): -3.812 ----- 1.899 0.473 ----- -0.563 RESID 358 (N): -1.258 0.087 -2.026 -1.766 -0.060 0.163 RESID 359 (M): 0.113 -0.199 -1.202 0.999 0.007 0.355 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 40 Average Difference: -0.207 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 39 Average Difference: 0.062 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 2.740 ppm Count: 27 Average Difference: 1.187 +/- 2.517 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 39 Average Difference: 0.212 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 34 Average Difference: -0.393 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 40 Average Difference: 0.030 +/- 0.379 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 314 (G): N 110.213 110.213 107.601 2.612 RESID 314 (G): C 175.036 175.036 175.889 -0.853 RESID 314 (G): CA 45.237 45.237 45.306 -0.069 RESID 314 (G): H 8.286 8.286 8.438 -0.151 RESID 315 (A): N 123.597 123.597 123.024 0.573 RESID 315 (A): HA 4.365 4.365 4.171 0.194 RESID 315 (A): C 173.676 173.676 177.799 -4.123 RESID 315 (A): CA 58.331 58.331 53.283 5.048 RESID 315 (A): CB 19.049 19.049 18.333 0.716 RESID 315 (A): H 7.985 7.985 8.066 -0.081 RESID 316 (F): N 117.741 117.741 115.410 2.331 RESID 316 (F): HA 4.327 4.327 4.450 -0.123 RESID 316 (F): CA 57.704 57.704 58.512 -0.808 RESID 316 (F): CB 39.489 39.489 39.265 0.224 RESID 316 (F): H 8.172 8.172 7.692 0.480 RESID 317 (S): N 116.831 116.831 116.520 0.311 RESID 317 (S): HA 4.249 4.249 4.571 -0.322 RESID 317 (S): CB 63.956 63.956 63.890 0.066 RESID 317 (S): H 7.978 7.978 7.644 0.334 RESID 318 (I): N 121.711 121.711 124.635 -2.924 RESID 318 (I): HA 4.121 4.121 4.264 -0.143 RESID 318 (I): CA 61.023 61.023 59.504 1.519 RESID 318 (I): H 7.999 7.999 8.465 -0.466 RESID 319 (N): N 124.034 124.034 127.747 -3.713 RESID 319 (N): HA 4.011 4.011 5.080 -1.069 RESID 319 (N): C 175.455 175.455 173.288 2.167 RESID 319 (N): CA 52.318 52.318 50.721 1.597 RESID 319 (N): CB 38.717 38.717 38.824 -0.107 RESID 319 (N): H 8.406 8.406 8.658 -0.252 RESID 321 (A): N 121.486 121.486 127.159 -5.673 RESID 321 (A): HA 4.129 4.129 4.412 -0.283 RESID 321 (A): C 173.805 173.805 178.505 -4.700 RESID 321 (A): CA 53.286 53.286 52.972 0.314 RESID 321 (A): CB 18.592 18.592 19.620 -1.028 RESID 321 (A): H 8.095 8.095 8.130 -0.035 RESID 322 (M): N 118.406 118.406 120.182 -1.776 RESID 322 (M): HA 4.186 4.186 4.235 -0.049 RESID 322 (M): CA 55.893 55.893 58.251 -2.358 RESID 322 (M): CB 32.645 32.645 32.722 -0.077 RESID 322 (M): H 7.956 7.956 8.540 -0.584 RESID 323 (M): N 119.678 119.678 117.166 2.512 RESID 323 (M): HA 4.202 4.202 4.308 -0.106 RESID 323 (M): C 176.740 176.740 178.032 -1.292 RESID 323 (M): CA 55.773 55.773 57.346 -1.573 RESID 323 (M): CB 32.697 32.697 31.084 1.613 RESID 323 (M): H 7.925 7.925 8.408 -0.483 RESID 324 (A): N 123.613 123.613 122.204 1.409 RESID 324 (A): HA 4.126 4.126 4.083 0.043 RESID 324 (A): C 173.502 173.502 179.364 -5.862 RESID 324 (A): CA 53.799 53.799 54.828 -1.029 RESID 324 (A): CB 19.075 19.075 18.190 0.885 RESID 324 (A): H 8.143 8.143 7.984 0.159 RESID 325 (A): CA 53.459 53.459 54.739 -1.280 RESID 325 (A): CB 18.727 18.727 18.390 0.337 RESID 326 (A): N 122.198 122.198 121.048 1.150 RESID 326 (A): HA 4.173 4.173 3.894 0.279 RESID 326 (A): C 173.893 173.893 179.560 -5.667 RESID 326 (A): CA 53.150 53.150 54.880 -1.730 RESID 326 (A): CB 18.727 18.727 18.214 0.513 RESID 326 (A): H 8.016 8.016 7.515 0.501 RESID 327 (Q): N 118.388 118.388 117.789 0.599 RESID 327 (Q): HA 4.112 4.112 4.024 0.088 RESID 327 (Q): C 178.727 178.727 178.650 0.077 RESID 327 (Q): CA 56.894 56.894 58.492 -1.598 RESID 327 (Q): CB 28.992 28.992 28.247 0.745 RESID 327 (Q): H 8.041 8.041 8.169 -0.129 RESID 328 (A): N 123.130 123.130 121.021 2.109 RESID 328 (A): H 8.023 8.023 7.426 0.597 RESID 329 (A): N 121.206 121.206 121.877 -0.671 RESID 329 (A): HA 4.117 4.117 4.049 0.068 RESID 329 (A): CA 52.988 52.988 54.814 -1.826 RESID 329 (A): CB 18.688 18.688 18.526 0.162 RESID 329 (A): H 7.882 7.882 7.766 0.116 RESID 330 (L): N 119.923 119.923 118.599 1.324 RESID 330 (L): HA 3.966 3.966 3.976 -0.010 RESID 330 (L): CA 55.822 55.822 57.429 -1.607 RESID 330 (L): CB 42.024 42.024 41.367 0.657 RESID 330 (L): H 7.789 7.789 8.502 -0.713 RESID 331 (Q): N 120.205 120.205 119.101 1.104 RESID 331 (Q): C 178.048 178.048 177.685 0.363 RESID 331 (Q): H 8.257 8.257 7.889 0.368 RESID 332 (S): N 115.598 115.598 112.934 2.664 RESID 332 (S): HA 4.024 4.024 4.431 -0.407 RESID 332 (S): CA 58.766 58.766 59.964 -1.198 RESID 332 (S): CB 63.685 63.685 63.717 -0.032 RESID 332 (S): H 8.087 8.087 7.945 0.142 RESID 333 (S): N 117.414 117.414 117.050 0.364 RESID 333 (S): HA 4.297 4.297 4.435 -0.138 RESID 333 (S): C 174.391 174.391 174.378 0.013 RESID 333 (S): CA 61.488 61.488 61.226 0.262 RESID 333 (S): CB 70.684 70.684 63.915 6.769 RESID 333 (S): H 8.096 8.096 8.079 0.017 RESID 334 (W): N 123.619 123.619 121.608 2.011 RESID 334 (W): HA 4.373 4.373 4.708 -0.335 RESID 334 (W): C 172.717 172.717 175.396 -2.679 RESID 334 (W): CA 58.332 58.332 57.630 0.702 RESID 334 (W): CB 32.364 32.364 31.657 0.707 RESID 334 (W): H 7.976 7.976 7.925 0.051 RESID 335 (G): N 109.393 109.393 112.504 -3.111 RESID 335 (G): CA 45.371 45.371 44.913 0.458 RESID 335 (G): H 8.150 8.150 7.922 0.228 RESID 336 (M): N 120.610 120.610 121.757 -1.147 RESID 336 (M): HA 4.589 4.589 4.346 0.243 RESID 336 (M): C 171.689 171.689 175.715 -4.026 RESID 336 (M): CA 55.536 55.536 55.371 0.165 RESID 336 (M): CB 31.343 31.343 32.359 -1.016 RESID 336 (M): H 7.965 7.965 7.622 0.343 RESID 337 (M): CA 56.006 56.006 53.605 2.401 RESID 337 (M): CB 32.388 32.388 33.667 -1.279 RESID 338 (G): N 109.119 109.119 112.051 -2.932 RESID 338 (G): CA 45.381 45.381 47.169 -1.788 RESID 338 (G): H 8.232 8.232 8.801 -0.569 RESID 339 (M): N 119.625 119.625 118.760 0.865 RESID 339 (M): HA 4.281 4.281 4.152 0.129 RESID 339 (M): C 179.046 179.046 177.963 1.083 RESID 339 (M): CA 55.693 55.693 58.341 -2.648 RESID 339 (M): CB 32.543 32.543 32.569 -0.026 RESID 339 (M): H 8.019 8.019 8.021 -0.002 RESID 340 (L): N 122.356 122.356 114.357 7.999 RESID 340 (L): HA 4.221 4.221 4.274 -0.053 RESID 340 (L): C 176.907 176.907 177.415 -0.508 RESID 340 (L): CA 54.983 54.983 56.687 -1.704 RESID 340 (L): CB 42.190 42.190 40.690 1.500 RESID 340 (L): H 8.118 8.118 7.438 0.680 RESID 341 (A): N 123.935 123.935 120.100 3.835 RESID 341 (A): HA 4.940 4.940 4.343 0.597 RESID 341 (A): C 173.537 173.537 177.535 -3.998 RESID 341 (A): CA 53.490 53.490 52.962 0.528 RESID 341 (A): CB 18.785 18.785 19.409 -0.624 RESID 341 (A): H 8.140 8.140 7.215 0.925 RESID 342 (S): N 114.159 114.159 113.499 0.660 RESID 342 (S): HA 4.163 4.163 4.617 -0.454 RESID 342 (S): CA 58.368 58.368 58.079 0.289 RESID 342 (S): CB 63.651 63.651 63.936 -0.285 RESID 342 (S): H 8.049 8.049 7.554 0.495 RESID 343 (R): N 123.017 123.017 125.846 -2.829 RESID 343 (R): HA 4.395 4.395 4.381 0.014 RESID 343 (R): C 173.676 173.676 176.325 -2.649 RESID 343 (R): CA 56.242 56.242 55.766 0.476 RESID 343 (R): CB 30.502 30.502 29.119 1.383 RESID 343 (R): H 8.325 8.325 8.393 -0.068 RESID 344 (Q): N 120.573 120.573 123.746 -3.173 RESID 344 (Q): HA 4.196 4.196 4.412 -0.216 RESID 344 (Q): CA 55.311 55.311 54.836 0.475 RESID 344 (Q): CB 32.311 32.311 30.623 1.688 RESID 344 (Q): H 8.236 8.236 8.052 0.184 RESID 345 (N): N 119.931 119.931 119.701 0.230 RESID 345 (N): HA 4.338 4.338 4.630 -0.292 RESID 345 (N): C 172.956 172.956 175.049 -2.093 RESID 345 (N): CA 53.311 53.311 53.313 -0.002 RESID 345 (N): CB 38.755 38.755 38.947 -0.192 RESID 345 (N): H 8.296 8.296 8.449 -0.153 RESID 346 (Q): N 120.624 120.624 123.252 -2.628 RESID 346 (Q): HA 4.659 4.659 4.470 0.189 RESID 346 (Q): C 175.224 175.224 175.813 -0.589 RESID 346 (Q): CA 55.737 55.737 55.048 0.689 RESID 346 (Q): CB 30.841 30.841 29.828 1.013 RESID 346 (Q): H 8.310 8.310 8.414 -0.104 RESID 347 (S): N 116.925 116.925 118.361 -1.436 RESID 347 (S): HA 4.239 4.239 4.582 -0.343 RESID 347 (S): CA 58.479 58.479 58.120 0.359 RESID 347 (S): CB 63.923 63.923 64.025 -0.102 RESID 347 (S): H 8.328 8.328 8.448 -0.120 RESID 348 (G): N 110.652 110.652 110.707 -0.055 RESID 348 (G): C 174.463 174.463 173.666 0.797 RESID 348 (G): CA 44.589 44.589 44.453 0.136 RESID 348 (G): H 8.187 8.187 8.443 -0.256 RESID 350 (S): N 116.058 116.058 115.558 0.500 RESID 350 (S): HA 4.335 4.335 4.289 0.046 RESID 350 (S): C 177.406 177.406 176.044 1.362 RESID 350 (S): CA 58.498 58.498 59.712 -1.214 RESID 350 (S): CB 63.823 63.823 63.218 0.606 RESID 350 (S): H 8.452 8.452 8.443 0.009 RESID 351 (G): N 110.491 110.491 109.759 0.732 RESID 351 (G): C 175.085 175.085 174.299 0.786 RESID 351 (G): H 8.297 8.297 8.330 -0.033 RESID 353 (N): CA 53.382 53.382 53.087 0.295 RESID 353 (N): CB 38.717 38.717 37.318 1.399 RESID 354 (Q): N 120.170 120.170 120.092 0.078 RESID 354 (Q): C 175.280 175.280 175.637 -0.357 RESID 354 (Q): CA 56.096 56.096 55.223 0.873 RESID 354 (Q): CB 29.082 29.082 28.915 0.167 RESID 354 (Q): H 8.328 8.328 7.887 0.441 RESID 355 (N): N 119.284 119.284 120.004 -0.720 RESID 355 (N): HA 5.490 5.490 4.510 0.980 RESID 355 (N): C 175.833 175.833 176.101 -0.268 RESID 355 (N): CA 53.381 53.381 55.423 -2.042 RESID 355 (N): CB 38.717 38.717 38.934 -0.217 RESID 355 (N): H 8.410 8.410 8.366 0.044 RESID 356 (Q): N 118.628 118.628 117.642 0.986 RESID 356 (Q): HA 4.689 4.689 4.443 0.246 RESID 356 (Q): C 173.976 173.976 175.861 -1.885 RESID 356 (Q): CA 56.026 56.026 55.332 0.694 RESID 356 (Q): CB 29.080 29.080 30.112 -1.032 RESID 356 (Q): H 8.431 8.431 8.306 0.125 RESID 357 (G): N 109.462 109.462 107.956 1.506 RESID 357 (G): C 176.395 176.395 174.478 1.917 RESID 357 (G): CA 45.274 45.274 45.010 0.264 RESID 357 (G): H 8.373 8.373 8.459 -0.086 RESID 358 (N): N 118.449 118.449 116.873 1.576 RESID 358 (N): HA 4.599 4.599 4.414 0.185 RESID 358 (N): C 173.781 173.781 174.078 -0.297 RESID 358 (N): CA 53.230 53.230 53.962 -0.732 RESID 358 (N): CB 38.699 38.699 38.989 -0.290 RESID 358 (N): H 8.239 8.239 8.262 -0.023 RESID 359 (M): N 120.886 120.886 118.260 2.626 RESID 359 (M): HA 4.380 4.380 4.887 -0.507 RESID 359 (M): C 175.184 175.184 175.213 -0.029 RESID 359 (M): CA 55.613 55.613 55.108 0.505 RESID 359 (M): CB 32.575 32.575 33.911 -1.336 RESID 359 (M): H 8.298 8.298 8.315 -0.017 N HA C CA CB H RESID 315 (A): 0.573 0.194 -4.123 5.048 0.716 -0.081 RESID 316 (F): 2.331 -0.123 ----- -0.808 0.224 0.480 RESID 317 (S): 0.311 -0.322 ----- ----- 0.066 0.334 RESID 318 (I): -2.924 -0.143 ----- 1.519 ----- -0.466 RESID 319 (N): -3.713 -1.069 2.167 1.597 -0.107 -0.252 RESID 321 (A): -5.673 -0.283 -4.700 0.314 -1.028 -0.035 RESID 322 (M): -1.776 -0.049 ----- -2.358 -0.077 -0.584 RESID 323 (M): 2.512 -0.106 -1.292 -1.573 1.613 -0.483 RESID 324 (A): 1.409 0.043 -5.862 -1.029 0.885 0.159 RESID 325 (A): ----- ----- ----- -1.280 0.337 ----- RESID 326 (A): 1.150 0.279 -5.667 -1.730 0.513 0.501 RESID 327 (Q): 0.599 0.088 0.077 -1.598 0.745 -0.129 RESID 328 (A): 2.109 ----- ----- ----- ----- 0.597 RESID 329 (A): -0.671 0.068 ----- -1.826 0.162 0.116 RESID 330 (L): 1.324 -0.010 ----- -1.607 0.657 -0.713 RESID 331 (Q): 1.104 ----- 0.363 ----- ----- 0.368 RESID 332 (S): 2.664 -0.407 ----- -1.198 -0.032 0.142 RESID 333 (S): 0.364 -0.138 0.013 0.262 6.769 0.017 RESID 334 (W): 2.011 -0.335 -2.679 0.702 0.707 0.051 RESID 335 (G): -3.111 ----- ----- 0.458 ----- 0.228 RESID 336 (M): -1.147 0.243 -4.026 0.165 -1.016 0.343 RESID 337 (M): ----- ----- ----- 2.401 -1.279 ----- RESID 338 (G): -2.932 ----- ----- -1.788 ----- -0.569 RESID 339 (M): 0.865 0.129 1.083 -2.648 -0.026 -0.002 RESID 340 (L): 7.999 -0.053 -0.508 -1.704 1.500 0.680 RESID 341 (A): 3.835 0.597 -3.998 0.528 -0.624 0.925 RESID 342 (S): 0.660 -0.454 ----- 0.289 -0.285 0.495 RESID 343 (R): -2.829 0.014 -2.649 0.476 1.383 -0.068 RESID 344 (Q): -3.173 -0.216 ----- 0.475 1.688 0.184 RESID 345 (N): 0.230 -0.292 -2.093 -0.002 -0.192 -0.153 RESID 346 (Q): -2.628 0.189 -0.589 0.689 1.013 -0.104 RESID 347 (S): -1.436 -0.343 ----- 0.359 -0.102 -0.120 RESID 348 (G): -0.055 ----- 0.797 0.136 ----- -0.256 RESID 350 (S): 0.500 0.046 1.362 -1.214 0.606 0.009 RESID 351 (G): 0.732 ----- 0.786 ----- ----- -0.033 RESID 353 (N): ----- ----- ----- 0.295 1.399 ----- RESID 354 (Q): 0.078 ----- -0.357 0.873 0.167 0.441 RESID 355 (N): -0.720 0.980 -0.268 -2.042 -0.217 0.044 RESID 356 (Q): 0.986 0.246 -1.885 0.694 -1.032 0.125 RESID 357 (G): 1.506 ----- 1.917 0.264 ----- -0.086 RESID 358 (N): 1.576 0.185 -0.297 -0.732 -0.290 -0.023 RESID 359 (M): 2.626 -0.507 -0.029 0.505 -1.336 -0.017 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 40 Average Difference: -0.247 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 39 Average Difference: 0.032 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 2.553 ppm Count: 27 Average Difference: 1.234 +/- 2.278 ppm DATA CS_STAT_INFO CA RMS: 1.465 ppm Count: 39 Average Difference: 0.184 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 34 Average Difference: -0.397 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 40 Average Difference: -0.048 +/- 0.354 ppm