For BMRB entry 25677: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 122.040 1.128 RESID 327 (Q): C 176.469 176.469 175.416 1.053 RESID 327 (Q): CA 56.055 56.055 55.680 0.375 RESID 327 (Q): CB 29.371 29.371 29.716 -0.345 RESID 327 (Q): H 8.599 8.599 8.282 0.317 RESID 328 (G): N 110.797 110.797 108.803 1.994 RESID 328 (G): C 174.561 174.561 173.903 0.658 RESID 328 (G): CA 45.294 45.294 44.504 0.790 RESID 328 (G): H 8.501 8.501 7.964 0.537 RESID 329 (G): N 108.622 108.622 107.193 1.429 RESID 329 (G): C 173.706 173.706 173.713 -0.007 RESID 329 (G): CA 45.157 45.157 44.511 0.646 RESID 329 (G): H 8.256 8.256 8.754 -0.498 RESID 330 (R): N 121.553 121.553 121.888 -0.335 RESID 330 (R): HA 4.645 4.645 4.588 0.057 RESID 330 (R): CA 53.697 53.697 55.047 -1.350 RESID 330 (R): CB 30.129 30.129 30.748 -0.619 RESID 330 (R): H 8.106 8.106 8.644 -0.538 RESID 331 (P): HA 4.397 4.397 4.637 -0.240 RESID 331 (P): C 175.137 175.137 176.074 -0.937 RESID 331 (P): CA 62.996 62.996 62.454 0.542 RESID 331 (P): CB 31.865 31.865 32.598 -0.733 RESID 332 (S): N 114.612 114.612 117.646 -3.034 RESID 332 (S): HA 4.609 4.609 4.591 0.018 RESID 332 (S): C 173.533 173.533 174.037 -0.504 RESID 332 (S): CA 57.226 57.226 57.456 -0.230 RESID 332 (S): CB 64.714 64.714 63.672 1.042 RESID 332 (S): H 8.057 8.057 8.415 -0.358 RESID 333 (L): N 130.246 130.246 127.585 2.661 RESID 333 (L): HA 4.260 4.260 4.480 -0.220 RESID 333 (L): C 173.887 173.887 175.994 -2.107 RESID 333 (L): CA 53.553 53.553 54.984 -1.431 RESID 333 (L): CB 43.836 43.836 42.291 1.545 RESID 333 (L): H 8.669 8.669 8.548 0.121 RESID 334 (I): N 124.219 124.219 125.224 -1.005 RESID 334 (I): HA 4.365 4.365 4.401 -0.036 RESID 334 (I): C 176.897 176.897 175.021 1.876 RESID 334 (I): CA 60.373 60.373 60.704 -0.331 RESID 334 (I): CB 45.010 45.010 40.194 4.816 RESID 334 (I): H 8.346 8.346 8.061 0.285 RESID 335 (A): N 134.173 134.173 127.973 6.200 RESID 335 (A): HA 4.313 4.313 4.655 -0.343 RESID 335 (A): C 174.349 174.349 176.873 -2.524 RESID 335 (A): CA 50.937 50.937 51.356 -0.419 RESID 335 (A): CB 19.028 19.028 20.198 -1.170 RESID 335 (A): H 9.001 9.001 8.353 0.648 RESID 336 (R): N 121.862 121.862 121.370 0.492 RESID 336 (R): HA 5.133 5.133 4.679 0.454 RESID 336 (R): C 175.437 175.437 175.371 0.066 RESID 336 (R): CA 54.339 54.339 55.809 -1.470 RESID 336 (R): CB 30.500 30.500 31.290 -0.790 RESID 336 (R): H 7.359 7.359 8.597 -1.238 RESID 337 (I): N 125.405 125.405 125.446 -0.041 RESID 337 (I): HA 4.457 4.457 4.411 0.046 RESID 337 (I): CA 58.009 58.009 58.227 -0.218 RESID 337 (I): CB 39.793 39.793 39.034 0.759 RESID 337 (I): H 9.360 9.360 8.513 0.847 RESID 338 (P): HA 4.371 4.371 4.342 0.029 RESID 338 (P): C 178.195 178.195 178.069 0.126 RESID 338 (P): CA 63.261 63.261 62.831 0.430 RESID 338 (P): CB 31.823 31.823 32.099 -0.276 RESID 339 (V): N 127.019 127.019 122.607 4.412 RESID 339 (V): HA 3.700 3.700 3.656 0.044 RESID 339 (V): C 177.734 177.734 177.400 0.334 RESID 339 (V): CA 65.676 65.676 65.081 0.595 RESID 339 (V): CB 31.555 31.555 31.724 -0.168 RESID 339 (V): H 8.573 8.573 8.409 0.164 RESID 340 (A): N 121.337 121.337 121.178 0.159 RESID 340 (A): HA 4.093 4.093 4.120 -0.027 RESID 340 (A): C 179.449 179.449 179.603 -0.154 RESID 340 (A): CA 54.837 54.837 54.564 0.273 RESID 340 (A): CB 18.693 18.693 17.895 0.798 RESID 340 (A): H 8.779 8.779 8.321 0.458 RESID 341 (R): N 114.002 114.002 118.156 -4.154 RESID 341 (R): HA 4.151 4.151 4.261 -0.110 RESID 341 (R): C 177.898 177.898 178.171 -0.273 RESID 341 (R): CA 57.911 57.911 58.201 -0.290 RESID 341 (R): CB 31.343 31.343 30.926 0.417 RESID 341 (R): H 7.268 7.268 8.257 -0.989 RESID 342 (I): N 117.961 117.961 119.488 -1.527 RESID 342 (I): HA 3.527 3.527 3.876 -0.349 RESID 342 (I): CA 64.106 64.106 63.997 0.109 RESID 342 (I): CB 38.448 38.448 38.375 0.073 RESID 342 (I): H 7.288 7.288 7.615 -0.327 RESID 343 (L): N 116.253 116.253 119.146 -2.893 RESID 343 (L): HA 4.170 4.170 4.153 0.017 RESID 343 (L): C 178.004 178.004 178.154 -0.150 RESID 343 (L): CA 55.126 55.126 55.941 -0.815 RESID 343 (L): CB 42.612 42.612 42.118 0.494 RESID 343 (L): H 7.736 7.736 7.940 -0.204 RESID 344 (G): N 107.270 107.270 107.809 -0.539 RESID 344 (G): C 177.998 177.998 173.406 4.592 RESID 344 (G): CA 45.212 45.212 45.518 -0.306 RESID 344 (G): H 7.668 7.668 8.091 -0.423 RESID 345 (D): N 119.933 119.933 120.305 -0.372 RESID 345 (D): CA 53.435 53.435 52.582 0.853 RESID 345 (D): CB 42.132 42.132 42.603 -0.471 RESID 345 (D): H 7.887 7.887 7.992 -0.105 RESID 346 (P): HA 4.393 4.393 4.513 -0.120 RESID 346 (P): C 176.963 176.963 176.899 0.064 RESID 346 (P): CA 63.499 63.499 63.732 -0.233 RESID 346 (P): CB 32.156 32.156 32.490 -0.334 RESID 347 (E): N 120.788 120.788 117.854 2.934 RESID 347 (E): HA 4.268 4.268 4.517 -0.249 RESID 347 (E): C 176.311 176.311 175.454 0.857 RESID 347 (E): CA 56.168 56.168 55.866 0.302 RESID 347 (E): CB 30.534 30.534 30.338 0.196 RESID 347 (E): H 8.488 8.488 8.221 0.267 RESID 348 (E): N 121.942 121.942 118.611 3.331 RESID 348 (E): HA 4.282 4.282 3.973 0.309 RESID 348 (E): C 175.491 175.491 176.184 -0.693 RESID 348 (E): CA 56.437 56.437 57.860 -1.423 RESID 348 (E): CB 30.746 30.746 29.381 1.365 RESID 348 (E): H 8.278 8.278 8.104 0.174 N HA C CA CB H RESID 328 (G): 1.994 ----- 0.658 0.790 ----- 0.537 RESID 329 (G): 1.429 ----- -0.007 0.646 ----- -0.498 RESID 330 (R): -0.335 0.057 ----- -1.350 -0.619 -0.538 RESID 331 (P): ----- -0.240 -0.937 0.542 -0.733 ----- RESID 332 (S): -3.034 0.018 -0.504 -0.230 1.042 -0.358 RESID 333 (L): 2.661 -0.220 -2.107 -1.431 1.545 0.121 RESID 334 (I): -1.005 -0.036 1.876 -0.331 4.816 0.285 RESID 335 (A): 6.200 -0.343 -2.524 -0.419 -1.170 0.648 RESID 336 (R): 0.492 0.454 0.066 -1.470 -0.790 -1.238 RESID 337 (I): -0.041 0.046 ----- -0.218 0.759 0.847 RESID 338 (P): ----- 0.029 0.126 0.430 -0.276 ----- RESID 339 (V): 4.412 0.044 0.334 0.595 -0.168 0.164 RESID 340 (A): 0.159 -0.027 -0.154 0.273 0.798 0.458 RESID 341 (R): -4.154 -0.110 -0.273 -0.290 0.417 -0.989 RESID 342 (I): -1.527 -0.349 ----- 0.109 0.073 -0.327 RESID 343 (L): -2.893 0.017 -0.150 -0.815 0.494 -0.204 RESID 344 (G): -0.539 ----- 4.592 -0.306 ----- -0.423 RESID 345 (D): -0.372 ----- ----- 0.853 -0.471 -0.105 RESID 346 (P): ----- -0.120 0.064 -0.233 -0.334 ----- RESID 347 (E): 2.934 -0.249 0.857 0.302 0.196 0.267 RESID 348 (E): 3.331 0.309 -0.693 -1.423 1.365 0.174 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 19 Average Difference: -0.571 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 18 Average Difference: 0.070 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.483 ppm Count: 18 Average Difference: -0.126 +/- 1.520 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 22 Average Difference: 0.164 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 19 Average Difference: -0.347 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 19 Average Difference: 0.045 +/- 0.549 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 121.679 1.489 RESID 327 (Q): C 176.469 176.469 177.468 -0.999 RESID 327 (Q): CA 56.055 56.055 54.938 1.117 RESID 327 (Q): CB 29.371 29.371 29.237 0.134 RESID 327 (Q): H 8.599 8.599 8.480 0.119 RESID 328 (G): N 110.797 110.797 107.817 2.980 RESID 328 (G): C 174.561 174.561 174.640 -0.079 RESID 328 (G): CA 45.294 45.294 44.715 0.579 RESID 328 (G): H 8.501 8.501 8.657 -0.156 RESID 329 (G): N 108.622 108.622 109.517 -0.895 RESID 329 (G): C 173.706 173.706 173.546 0.160 RESID 329 (G): CA 45.157 45.157 44.473 0.684 RESID 329 (G): H 8.256 8.256 7.887 0.369 RESID 330 (R): N 121.553 121.553 121.978 -0.425 RESID 330 (R): HA 4.645 4.645 4.681 -0.036 RESID 330 (R): CA 53.697 53.697 53.660 0.037 RESID 330 (R): CB 30.129 30.129 30.379 -0.250 RESID 330 (R): H 8.106 8.106 8.248 -0.142 RESID 331 (P): HA 4.397 4.397 4.532 -0.135 RESID 331 (P): C 175.137 175.137 175.451 -0.314 RESID 331 (P): CA 62.996 62.996 62.949 0.047 RESID 331 (P): CB 31.865 31.865 32.297 -0.432 RESID 332 (S): N 114.612 114.612 117.219 -2.607 RESID 332 (S): HA 4.609 4.609 4.673 -0.064 RESID 332 (S): C 173.533 173.533 173.514 0.019 RESID 332 (S): CA 57.226 57.226 57.781 -0.555 RESID 332 (S): CB 64.714 64.714 64.890 -0.176 RESID 332 (S): H 8.057 8.057 8.197 -0.140 RESID 333 (L): N 130.246 130.246 125.702 4.544 RESID 333 (L): HA 4.260 4.260 4.593 -0.334 RESID 333 (L): C 173.887 173.887 175.731 -1.844 RESID 333 (L): CA 53.553 53.553 55.987 -2.434 RESID 333 (L): CB 43.836 43.836 43.153 0.683 RESID 333 (L): H 8.669 8.669 8.464 0.205 RESID 334 (I): N 124.219 124.219 124.680 -0.461 RESID 334 (I): HA 4.365 4.365 4.429 -0.064 RESID 334 (I): C 176.897 176.897 175.225 1.672 RESID 334 (I): CA 60.373 60.373 61.093 -0.720 RESID 334 (I): CB 45.010 45.010 40.830 4.180 RESID 334 (I): H 8.346 8.346 8.248 0.098 RESID 335 (A): N 134.173 134.173 127.501 6.672 RESID 335 (A): HA 4.313 4.313 4.661 -0.348 RESID 335 (A): C 174.349 174.349 177.041 -2.692 RESID 335 (A): CA 50.937 50.937 51.393 -0.456 RESID 335 (A): CB 19.028 19.028 20.102 -1.074 RESID 335 (A): H 9.001 9.001 8.273 0.728 RESID 336 (R): N 121.862 121.862 121.371 0.491 RESID 336 (R): HA 5.133 5.133 4.660 0.473 RESID 336 (R): C 175.437 175.437 175.353 0.084 RESID 336 (R): CA 54.339 54.339 55.808 -1.469 RESID 336 (R): CB 30.500 30.500 31.243 -0.743 RESID 336 (R): H 7.359 7.359 8.591 -1.232 RESID 337 (I): N 125.405 125.405 125.781 -0.376 RESID 337 (I): HA 4.457 4.457 4.415 0.042 RESID 337 (I): CA 58.009 58.009 58.134 -0.125 RESID 337 (I): CB 39.793 39.793 38.716 1.077 RESID 337 (I): H 9.360 9.360 8.521 0.839 RESID 338 (P): HA 4.371 4.371 4.294 0.077 RESID 338 (P): C 178.195 178.195 177.752 0.443 RESID 338 (P): CA 63.261 63.261 62.737 0.524 RESID 338 (P): CB 31.823 31.823 31.951 -0.128 RESID 339 (V): N 127.019 127.019 123.709 3.310 RESID 339 (V): HA 3.700 3.700 3.614 0.086 RESID 339 (V): C 177.734 177.734 177.673 0.061 RESID 339 (V): CA 65.676 65.676 64.984 0.692 RESID 339 (V): CB 31.555 31.555 31.399 0.156 RESID 339 (V): H 8.573 8.573 8.365 0.208 RESID 340 (A): N 121.337 121.337 119.906 1.431 RESID 340 (A): HA 4.093 4.093 4.094 -0.001 RESID 340 (A): C 179.449 179.449 179.602 -0.153 RESID 340 (A): CA 54.837 54.837 54.590 0.247 RESID 340 (A): CB 18.693 18.693 17.925 0.768 RESID 340 (A): H 8.779 8.779 8.274 0.505 RESID 341 (R): N 114.002 114.002 117.676 -3.674 RESID 341 (R): HA 4.151 4.151 4.243 -0.092 RESID 341 (R): C 177.898 177.898 177.539 0.359 RESID 341 (R): CA 57.911 57.911 58.487 -0.576 RESID 341 (R): CB 31.343 31.343 31.139 0.204 RESID 341 (R): H 7.268 7.268 8.161 -0.893 RESID 342 (I): N 117.961 117.961 118.651 -0.690 RESID 342 (I): HA 3.527 3.527 3.882 -0.355 RESID 342 (I): CA 64.106 64.106 64.172 -0.066 RESID 342 (I): CB 38.448 38.448 38.382 0.066 RESID 342 (I): H 7.288 7.288 7.579 -0.291 RESID 343 (L): N 116.253 116.253 118.388 -2.135 RESID 343 (L): HA 4.170 4.170 4.283 -0.113 RESID 343 (L): C 178.004 178.004 177.421 0.583 RESID 343 (L): CA 55.126 55.126 55.696 -0.570 RESID 343 (L): CB 42.612 42.612 41.341 1.271 RESID 343 (L): H 7.736 7.736 7.759 -0.023 RESID 344 (G): N 107.270 107.270 107.422 -0.152 RESID 344 (G): C 177.998 177.998 173.319 4.679 RESID 344 (G): CA 45.212 45.212 44.896 0.316 RESID 344 (G): H 7.668 7.668 7.427 0.241 RESID 345 (D): N 119.933 119.933 124.004 -4.071 RESID 345 (D): CA 53.435 53.435 52.318 1.117 RESID 345 (D): CB 42.132 42.132 41.131 1.001 RESID 345 (D): H 7.887 7.887 8.326 -0.439 RESID 346 (P): HA 4.393 4.393 4.395 -0.002 RESID 346 (P): C 176.963 176.963 176.077 0.886 RESID 346 (P): CA 63.499 63.499 63.392 0.107 RESID 346 (P): CB 32.156 32.156 32.599 -0.443 RESID 347 (E): N 120.788 120.788 118.255 2.533 RESID 347 (E): HA 4.268 4.268 4.343 -0.075 RESID 347 (E): C 176.311 176.311 175.896 0.415 RESID 347 (E): CA 56.168 56.168 56.167 0.001 RESID 347 (E): CB 30.534 30.534 29.645 0.888 RESID 347 (E): H 8.488 8.488 8.476 0.012 RESID 348 (E): N 121.942 121.942 119.582 2.360 RESID 348 (E): HA 4.282 4.282 3.990 0.292 RESID 348 (E): C 175.491 175.491 176.087 -0.596 RESID 348 (E): CA 56.437 56.437 57.912 -1.475 RESID 348 (E): CB 30.746 30.746 29.560 1.186 RESID 348 (E): H 8.278 8.278 8.368 -0.090 N HA C CA CB H RESID 328 (G): 2.980 ----- -0.079 0.579 ----- -0.156 RESID 329 (G): -0.895 ----- 0.160 0.684 ----- 0.369 RESID 330 (R): -0.425 -0.036 ----- 0.037 -0.250 -0.142 RESID 331 (P): ----- -0.135 -0.314 0.047 -0.432 ----- RESID 332 (S): -2.607 -0.064 0.019 -0.555 -0.176 -0.140 RESID 333 (L): 4.544 -0.334 -1.844 -2.434 0.683 0.205 RESID 334 (I): -0.461 -0.064 1.672 -0.720 4.180 0.098 RESID 335 (A): 6.672 -0.348 -2.692 -0.456 -1.074 0.728 RESID 336 (R): 0.491 0.473 0.084 -1.469 -0.743 -1.232 RESID 337 (I): -0.376 0.042 ----- -0.125 1.077 0.839 RESID 338 (P): ----- 0.077 0.443 0.524 -0.128 ----- RESID 339 (V): 3.310 0.086 0.061 0.692 0.156 0.208 RESID 340 (A): 1.431 -0.001 -0.153 0.247 0.768 0.505 RESID 341 (R): -3.674 -0.092 0.359 -0.576 0.204 -0.893 RESID 342 (I): -0.690 -0.355 ----- -0.066 0.066 -0.291 RESID 343 (L): -2.135 -0.113 0.583 -0.570 1.271 -0.023 RESID 344 (G): -0.152 ----- 4.679 0.316 ----- 0.241 RESID 345 (D): -4.071 ----- ----- 1.117 1.001 -0.439 RESID 346 (P): ----- -0.002 0.886 0.107 -0.443 ----- RESID 347 (E): 2.533 -0.075 0.415 0.001 0.888 0.012 RESID 348 (E): 2.360 0.292 -0.596 -1.475 1.186 -0.090 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 19 Average Difference: -0.543 +/- 2.780 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 18 Average Difference: 0.027 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.462 ppm Count: 18 Average Difference: -0.149 +/- 1.497 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 22 Average Difference: 0.135 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 19 Average Difference: -0.440 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 19 Average Difference: 0.004 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 122.535 0.633 RESID 327 (Q): C 176.469 176.469 176.807 -0.338 RESID 327 (Q): CA 56.055 56.055 56.233 -0.177 RESID 327 (Q): CB 29.371 29.371 29.390 -0.019 RESID 327 (Q): H 8.599 8.599 8.362 0.237 RESID 328 (G): N 110.797 110.797 109.206 1.591 RESID 328 (G): C 174.561 174.561 173.263 1.298 RESID 328 (G): CA 45.294 45.294 44.332 0.962 RESID 328 (G): H 8.501 8.501 8.536 -0.035 RESID 329 (G): N 108.622 108.622 107.233 1.389 RESID 329 (G): C 173.706 173.706 173.710 -0.004 RESID 329 (G): CA 45.157 45.157 45.110 0.047 RESID 329 (G): H 8.256 8.256 8.277 -0.021 RESID 330 (R): N 121.553 121.553 121.405 0.148 RESID 330 (R): HA 4.645 4.645 4.669 -0.024 RESID 330 (R): CA 53.697 53.697 54.625 -0.928 RESID 330 (R): CB 30.129 30.129 29.948 0.181 RESID 330 (R): H 8.106 8.106 8.549 -0.443 RESID 331 (P): HA 4.397 4.397 4.550 -0.153 RESID 331 (P): C 175.137 175.137 176.108 -0.971 RESID 331 (P): CA 62.996 62.996 62.513 0.483 RESID 331 (P): CB 31.865 31.865 32.470 -0.605 RESID 332 (S): N 114.612 114.612 115.015 -0.403 RESID 332 (S): HA 4.609 4.609 4.694 -0.085 RESID 332 (S): C 173.533 173.533 173.520 0.013 RESID 332 (S): CA 57.226 57.226 58.044 -0.818 RESID 332 (S): CB 64.714 64.714 64.761 -0.047 RESID 332 (S): H 8.057 8.057 8.326 -0.269 RESID 333 (L): N 130.246 130.246 124.611 5.635 RESID 333 (L): HA 4.260 4.260 4.591 -0.331 RESID 333 (L): C 173.887 173.887 175.667 -1.780 RESID 333 (L): CA 53.553 53.553 55.544 -1.991 RESID 333 (L): CB 43.836 43.836 42.962 0.873 RESID 333 (L): H 8.669 8.669 8.438 0.231 RESID 334 (I): N 124.219 124.219 124.619 -0.400 RESID 334 (I): HA 4.365 4.365 4.399 -0.034 RESID 334 (I): C 176.897 176.897 175.354 1.543 RESID 334 (I): CA 60.373 60.373 61.097 -0.724 RESID 334 (I): CB 45.010 45.010 40.724 4.286 RESID 334 (I): H 8.346 8.346 8.243 0.103 RESID 335 (A): N 134.173 134.173 127.981 6.192 RESID 335 (A): HA 4.313 4.313 4.625 -0.312 RESID 335 (A): C 174.349 174.349 176.755 -2.406 RESID 335 (A): CA 50.937 50.937 51.333 -0.396 RESID 335 (A): CB 19.028 19.028 20.002 -0.974 RESID 335 (A): H 9.001 9.001 8.295 0.706 RESID 336 (R): N 121.862 121.862 124.373 -2.511 RESID 336 (R): HA 5.133 5.133 4.621 0.512 RESID 336 (R): C 175.437 175.437 175.563 -0.126 RESID 336 (R): CA 54.339 54.339 55.917 -1.578 RESID 336 (R): CB 30.500 30.500 30.872 -0.372 RESID 336 (R): H 7.359 7.359 8.527 -1.168 RESID 337 (I): N 125.405 125.405 127.101 -1.696 RESID 337 (I): HA 4.457 4.457 4.466 -0.009 RESID 337 (I): CA 58.009 58.009 58.472 -0.463 RESID 337 (I): CB 39.793 39.793 38.782 1.011 RESID 337 (I): H 9.360 9.360 8.462 0.898 RESID 338 (P): HA 4.371 4.371 4.346 0.025 RESID 338 (P): C 178.195 178.195 178.139 0.056 RESID 338 (P): CA 63.261 63.261 62.695 0.566 RESID 338 (P): CB 31.823 31.823 32.065 -0.242 RESID 339 (V): N 127.019 127.019 123.748 3.271 RESID 339 (V): HA 3.700 3.700 3.647 0.053 RESID 339 (V): C 177.734 177.734 177.367 0.367 RESID 339 (V): CA 65.676 65.676 65.316 0.360 RESID 339 (V): CB 31.555 31.555 31.477 0.077 RESID 339 (V): H 8.573 8.573 8.420 0.153 RESID 340 (A): N 121.337 121.337 120.001 1.336 RESID 340 (A): HA 4.093 4.093 4.083 0.010 RESID 340 (A): C 179.449 179.449 179.816 -0.367 RESID 340 (A): CA 54.837 54.837 54.610 0.227 RESID 340 (A): CB 18.693 18.693 17.946 0.747 RESID 340 (A): H 8.779 8.779 8.345 0.434 RESID 341 (R): N 114.002 114.002 117.864 -3.862 RESID 341 (R): HA 4.151 4.151 4.272 -0.121 RESID 341 (R): C 177.898 177.898 177.534 0.364 RESID 341 (R): CA 57.911 57.911 58.268 -0.357 RESID 341 (R): CB 31.343 31.343 30.898 0.445 RESID 341 (R): H 7.268 7.268 8.217 -0.949 RESID 342 (I): N 117.961 117.961 118.709 -0.748 RESID 342 (I): HA 3.527 3.527 3.914 -0.387 RESID 342 (I): CA 64.106 64.106 63.885 0.221 RESID 342 (I): CB 38.448 38.448 38.476 -0.028 RESID 342 (I): H 7.288 7.288 7.568 -0.280 RESID 343 (L): N 116.253 116.253 118.766 -2.513 RESID 343 (L): HA 4.170 4.170 4.267 -0.097 RESID 343 (L): C 178.004 178.004 177.466 0.538 RESID 343 (L): CA 55.126 55.126 55.602 -0.477 RESID 343 (L): CB 42.612 42.612 41.240 1.371 RESID 343 (L): H 7.736 7.736 7.742 -0.006 RESID 344 (G): N 107.270 107.270 107.771 -0.501 RESID 344 (G): C 177.998 177.998 173.241 4.757 RESID 344 (G): CA 45.212 45.212 45.619 -0.407 RESID 344 (G): H 7.668 7.668 7.455 0.213 RESID 345 (D): N 119.933 119.933 121.517 -1.584 RESID 345 (D): CA 53.435 53.435 51.647 1.788 RESID 345 (D): CB 42.132 42.132 40.771 1.361 RESID 345 (D): H 7.887 7.887 8.002 -0.115 RESID 346 (P): HA 4.393 4.393 4.490 -0.097 RESID 346 (P): C 176.963 176.963 176.072 0.891 RESID 346 (P): CA 63.499 63.499 63.251 0.248 RESID 346 (P): CB 32.156 32.156 32.123 0.032 RESID 347 (E): N 120.788 120.788 118.297 2.491 RESID 347 (E): HA 4.268 4.268 4.424 -0.156 RESID 347 (E): C 176.311 176.311 176.018 0.293 RESID 347 (E): CA 56.168 56.168 55.666 0.502 RESID 347 (E): CB 30.534 30.534 29.441 1.093 RESID 347 (E): H 8.488 8.488 8.335 0.153 RESID 348 (E): N 121.942 121.942 122.336 -0.394 RESID 348 (E): HA 4.282 4.282 4.276 0.006 RESID 348 (E): C 175.491 175.491 176.519 -1.028 RESID 348 (E): CA 56.437 56.437 56.632 -0.195 RESID 348 (E): CB 30.746 30.746 30.302 0.444 RESID 348 (E): H 8.278 8.278 8.699 -0.421 N HA C CA CB H RESID 328 (G): 1.591 ----- 1.298 0.962 ----- -0.035 RESID 329 (G): 1.389 ----- -0.004 0.047 ----- -0.021 RESID 330 (R): 0.148 -0.024 ----- -0.928 0.181 -0.443 RESID 331 (P): ----- -0.153 -0.971 0.483 -0.605 ----- RESID 332 (S): -0.403 -0.085 0.013 -0.818 -0.047 -0.269 RESID 333 (L): 5.635 -0.331 -1.780 -1.991 0.873 0.231 RESID 334 (I): -0.400 -0.034 1.543 -0.724 4.286 0.103 RESID 335 (A): 6.192 -0.312 -2.406 -0.396 -0.974 0.706 RESID 336 (R): -2.511 0.512 -0.126 -1.578 -0.372 -1.168 RESID 337 (I): -1.696 -0.009 ----- -0.463 1.011 0.898 RESID 338 (P): ----- 0.025 0.056 0.566 -0.242 ----- RESID 339 (V): 3.271 0.053 0.367 0.360 0.077 0.153 RESID 340 (A): 1.336 0.010 -0.367 0.227 0.747 0.434 RESID 341 (R): -3.862 -0.121 0.364 -0.357 0.445 -0.949 RESID 342 (I): -0.748 -0.387 ----- 0.221 -0.028 -0.280 RESID 343 (L): -2.513 -0.097 0.538 -0.477 1.371 -0.006 RESID 344 (G): -0.501 ----- 4.757 -0.407 ----- 0.213 RESID 345 (D): -1.584 ----- ----- 1.788 1.361 -0.115 RESID 346 (P): ----- -0.097 0.891 0.248 0.032 ----- RESID 347 (E): 2.491 -0.156 0.293 0.502 1.093 0.153 RESID 348 (E): -0.394 0.006 -1.028 -0.195 0.444 -0.421 DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 19 Average Difference: -0.425 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: 0.082 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.479 ppm Count: 18 Average Difference: -0.172 +/- 1.511 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 22 Average Difference: 0.141 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 19 Average Difference: -0.507 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 19 Average Difference: 0.030 +/- 0.500 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 121.994 1.174 RESID 327 (Q): C 176.469 176.469 176.257 0.212 RESID 327 (Q): CA 56.055 56.055 56.309 -0.254 RESID 327 (Q): CB 29.371 29.371 29.414 -0.043 RESID 327 (Q): H 8.599 8.599 8.267 0.332 RESID 328 (G): N 110.797 110.797 107.535 3.262 RESID 328 (G): C 174.561 174.561 173.339 1.222 RESID 328 (G): CA 45.294 45.294 44.500 0.794 RESID 328 (G): H 8.501 8.501 8.017 0.484 RESID 329 (G): N 108.622 108.622 112.068 -3.446 RESID 329 (G): C 173.706 173.706 173.786 -0.080 RESID 329 (G): CA 45.157 45.157 44.616 0.541 RESID 329 (G): H 8.256 8.256 8.585 -0.329 RESID 330 (R): N 121.553 121.553 122.140 -0.587 RESID 330 (R): HA 4.645 4.645 4.522 0.123 RESID 330 (R): CA 53.697 53.697 54.241 -0.544 RESID 330 (R): CB 30.129 30.129 29.674 0.455 RESID 330 (R): H 8.106 8.106 8.006 0.100 RESID 331 (P): HA 4.397 4.397 4.414 -0.017 RESID 331 (P): C 175.137 175.137 176.904 -1.767 RESID 331 (P): CA 62.996 62.996 62.654 0.342 RESID 331 (P): CB 31.865 31.865 32.586 -0.721 RESID 332 (S): N 114.612 114.612 115.850 -1.238 RESID 332 (S): HA 4.609 4.609 4.508 0.101 RESID 332 (S): C 173.533 173.533 173.970 -0.437 RESID 332 (S): CA 57.226 57.226 57.678 -0.452 RESID 332 (S): CB 64.714 64.714 62.828 1.885 RESID 332 (S): H 8.057 8.057 8.423 -0.366 RESID 333 (L): N 130.246 130.246 127.462 2.784 RESID 333 (L): HA 4.260 4.260 4.393 -0.133 RESID 333 (L): C 173.887 173.887 175.557 -1.670 RESID 333 (L): CA 53.553 53.553 54.969 -1.416 RESID 333 (L): CB 43.836 43.836 42.131 1.705 RESID 333 (L): H 8.669 8.669 8.382 0.287 RESID 334 (I): N 124.219 124.219 125.330 -1.111 RESID 334 (I): HA 4.365 4.365 4.382 -0.017 RESID 334 (I): C 176.897 176.897 175.135 1.762 RESID 334 (I): CA 60.373 60.373 60.520 -0.147 RESID 334 (I): CB 45.010 45.010 40.076 4.934 RESID 334 (I): H 8.346 8.346 7.965 0.381 RESID 335 (A): N 134.173 134.173 127.900 6.273 RESID 335 (A): HA 4.313 4.313 4.611 -0.298 RESID 335 (A): C 174.349 174.349 177.050 -2.701 RESID 335 (A): CA 50.937 50.937 51.389 -0.452 RESID 335 (A): CB 19.028 19.028 20.010 -0.982 RESID 335 (A): H 9.001 9.001 8.384 0.617 RESID 336 (R): N 121.862 121.862 122.153 -0.291 RESID 336 (R): HA 5.133 5.133 4.634 0.499 RESID 336 (R): C 175.437 175.437 175.216 0.221 RESID 336 (R): CA 54.339 54.339 55.757 -1.418 RESID 336 (R): CB 30.500 30.500 30.564 -0.064 RESID 336 (R): H 7.359 7.359 8.595 -1.236 RESID 337 (I): N 125.405 125.405 126.193 -0.788 RESID 337 (I): HA 4.457 4.457 4.503 -0.046 RESID 337 (I): CA 58.009 58.009 57.772 0.237 RESID 337 (I): CB 39.793 39.793 39.274 0.519 RESID 337 (I): H 9.360 9.360 8.388 0.972 RESID 338 (P): HA 4.371 4.371 4.599 -0.228 RESID 338 (P): C 178.195 178.195 177.970 0.225 RESID 338 (P): CA 63.261 63.261 62.535 0.726 RESID 338 (P): CB 31.823 31.823 32.091 -0.268 RESID 339 (V): N 127.019 127.019 122.632 4.387 RESID 339 (V): HA 3.700 3.700 3.614 0.086 RESID 339 (V): C 177.734 177.734 177.118 0.616 RESID 339 (V): CA 65.676 65.676 65.351 0.325 RESID 339 (V): CB 31.555 31.555 31.295 0.260 RESID 339 (V): H 8.573 8.573 8.467 0.106 RESID 340 (A): N 121.337 121.337 120.427 0.910 RESID 340 (A): HA 4.093 4.093 4.360 -0.267 RESID 340 (A): C 179.449 179.449 179.703 -0.254 RESID 340 (A): CA 54.837 54.837 54.450 0.388 RESID 340 (A): CB 18.693 18.693 18.186 0.507 RESID 340 (A): H 8.779 8.779 8.352 0.427 RESID 341 (R): N 114.002 114.002 117.827 -3.825 RESID 341 (R): HA 4.151 4.151 4.257 -0.106 RESID 341 (R): C 177.898 177.898 178.031 -0.133 RESID 341 (R): CA 57.911 57.911 58.233 -0.322 RESID 341 (R): CB 31.343 31.343 30.822 0.521 RESID 341 (R): H 7.268 7.268 8.214 -0.946 RESID 342 (I): N 117.961 117.961 119.207 -1.246 RESID 342 (I): HA 3.527 3.527 3.906 -0.379 RESID 342 (I): CA 64.106 64.106 63.924 0.182 RESID 342 (I): CB 38.448 38.448 38.460 -0.012 RESID 342 (I): H 7.288 7.288 7.623 -0.335 RESID 343 (L): N 116.253 116.253 118.194 -1.941 RESID 343 (L): HA 4.170 4.170 4.087 0.083 RESID 343 (L): C 178.004 178.004 178.118 -0.114 RESID 343 (L): CA 55.126 55.126 56.051 -0.925 RESID 343 (L): CB 42.612 42.612 41.611 1.001 RESID 343 (L): H 7.736 7.736 7.950 -0.214 RESID 344 (G): N 107.270 107.270 106.953 0.317 RESID 344 (G): C 177.998 177.998 173.067 4.931 RESID 344 (G): CA 45.212 45.212 45.783 -0.571 RESID 344 (G): H 7.668 7.668 8.167 -0.499 RESID 345 (D): N 119.933 119.933 121.510 -1.577 RESID 345 (D): CA 53.435 53.435 52.431 1.004 RESID 345 (D): CB 42.132 42.132 40.976 1.156 RESID 345 (D): H 7.887 7.887 8.253 -0.366 RESID 346 (P): HA 4.393 4.393 4.420 -0.027 RESID 346 (P): C 176.963 176.963 175.713 1.250 RESID 346 (P): CA 63.499 63.499 63.453 0.046 RESID 346 (P): CB 32.156 32.156 32.600 -0.444 RESID 347 (E): N 120.788 120.788 119.961 0.827 RESID 347 (E): HA 4.268 4.268 4.415 -0.147 RESID 347 (E): C 176.311 176.311 175.023 1.288 RESID 347 (E): CA 56.168 56.168 55.849 0.319 RESID 347 (E): CB 30.534 30.534 30.378 0.156 RESID 347 (E): H 8.488 8.488 8.357 0.131 RESID 348 (E): N 121.942 121.942 121.488 0.454 RESID 348 (E): HA 4.282 4.282 4.179 0.103 RESID 348 (E): C 175.491 175.491 176.678 -1.187 RESID 348 (E): CA 56.437 56.437 57.300 -0.863 RESID 348 (E): CB 30.746 30.746 29.838 0.908 RESID 348 (E): H 8.278 8.278 7.990 0.288 N HA C CA CB H RESID 328 (G): 3.262 ----- 1.222 0.794 ----- 0.484 RESID 329 (G): -3.446 ----- -0.080 0.541 ----- -0.329 RESID 330 (R): -0.587 0.123 ----- -0.544 0.455 0.100 RESID 331 (P): ----- -0.017 -1.767 0.342 -0.721 ----- RESID 332 (S): -1.238 0.101 -0.437 -0.452 1.885 -0.366 RESID 333 (L): 2.784 -0.133 -1.670 -1.416 1.705 0.287 RESID 334 (I): -1.111 -0.017 1.762 -0.147 4.934 0.381 RESID 335 (A): 6.273 -0.298 -2.701 -0.452 -0.982 0.617 RESID 336 (R): -0.291 0.499 0.221 -1.418 -0.064 -1.236 RESID 337 (I): -0.788 -0.046 ----- 0.237 0.519 0.972 RESID 338 (P): ----- -0.228 0.225 0.726 -0.268 ----- RESID 339 (V): 4.387 0.086 0.616 0.325 0.260 0.106 RESID 340 (A): 0.910 -0.267 -0.254 0.388 0.507 0.427 RESID 341 (R): -3.825 -0.106 -0.133 -0.322 0.521 -0.946 RESID 342 (I): -1.246 -0.379 ----- 0.182 -0.012 -0.335 RESID 343 (L): -1.941 0.083 -0.114 -0.925 1.001 -0.214 RESID 344 (G): 0.317 ----- 4.931 -0.571 ----- -0.499 RESID 345 (D): -1.577 ----- ----- 1.004 1.156 -0.366 RESID 346 (P): ----- -0.027 1.250 0.046 -0.444 ----- RESID 347 (E): 0.827 -0.147 1.288 0.319 0.156 0.131 RESID 348 (E): 0.454 0.103 -1.187 -0.863 0.908 0.288 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 19 Average Difference: -0.228 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 18 Average Difference: 0.059 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.626 ppm Count: 18 Average Difference: -0.188 +/- 1.662 ppm DATA CS_STAT_INFO CA RMS: 0.669 ppm Count: 22 Average Difference: 0.112 +/- 0.676 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 19 Average Difference: -0.604 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 19 Average Difference: 0.009 +/- 0.548 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 121.633 1.535 RESID 327 (Q): C 176.469 176.469 175.167 1.302 RESID 327 (Q): CA 56.055 56.055 56.767 -0.712 RESID 327 (Q): CB 29.371 29.371 29.679 -0.308 RESID 327 (Q): H 8.599 8.599 8.178 0.421 RESID 328 (G): N 110.797 110.797 110.326 0.471 RESID 328 (G): C 174.561 174.561 173.954 0.607 RESID 328 (G): CA 45.294 45.294 44.618 0.676 RESID 328 (G): H 8.501 8.501 8.589 -0.088 RESID 329 (G): N 108.622 108.622 109.062 -0.440 RESID 329 (G): C 173.706 173.706 174.344 -0.638 RESID 329 (G): CA 45.157 45.157 45.297 -0.140 RESID 329 (G): H 8.256 8.256 8.997 -0.741 RESID 330 (R): N 121.553 121.553 120.188 1.365 RESID 330 (R): HA 4.645 4.645 4.668 -0.023 RESID 330 (R): CA 53.697 53.697 55.101 -1.404 RESID 330 (R): CB 30.129 30.129 30.537 -0.408 RESID 330 (R): H 8.106 8.106 8.420 -0.314 RESID 331 (P): HA 4.397 4.397 4.467 -0.070 RESID 331 (P): C 175.137 175.137 175.835 -0.698 RESID 331 (P): CA 62.996 62.996 63.448 -0.452 RESID 331 (P): CB 31.865 31.865 32.322 -0.457 RESID 332 (S): N 114.612 114.612 115.513 -0.901 RESID 332 (S): HA 4.609 4.609 4.618 -0.009 RESID 332 (S): C 173.533 173.533 172.739 0.794 RESID 332 (S): CA 57.226 57.226 57.773 -0.547 RESID 332 (S): CB 64.714 64.714 64.920 -0.206 RESID 332 (S): H 8.057 8.057 8.216 -0.159 RESID 333 (L): N 130.246 130.246 125.090 5.156 RESID 333 (L): HA 4.260 4.260 4.676 -0.416 RESID 333 (L): C 173.887 173.887 175.457 -1.570 RESID 333 (L): CA 53.553 53.553 55.544 -1.991 RESID 333 (L): CB 43.836 43.836 42.891 0.945 RESID 333 (L): H 8.669 8.669 8.450 0.219 RESID 334 (I): N 124.219 124.219 124.460 -0.241 RESID 334 (I): HA 4.365 4.365 4.425 -0.060 RESID 334 (I): C 176.897 176.897 175.239 1.658 RESID 334 (I): CA 60.373 60.373 60.965 -0.592 RESID 334 (I): CB 45.010 45.010 40.371 4.639 RESID 334 (I): H 8.346 8.346 8.233 0.113 RESID 335 (A): N 134.173 134.173 128.190 5.983 RESID 335 (A): HA 4.313 4.313 4.706 -0.393 RESID 335 (A): C 174.349 174.349 176.603 -2.254 RESID 335 (A): CA 50.937 50.937 51.421 -0.484 RESID 335 (A): CB 19.028 19.028 20.167 -1.139 RESID 335 (A): H 9.001 9.001 8.340 0.661 RESID 336 (R): N 121.862 121.862 119.999 1.863 RESID 336 (R): HA 5.133 5.133 4.728 0.405 RESID 336 (R): C 175.437 175.437 175.196 0.241 RESID 336 (R): CA 54.339 54.339 55.560 -1.221 RESID 336 (R): CB 30.500 30.500 31.056 -0.556 RESID 336 (R): H 7.359 7.359 8.535 -1.176 RESID 337 (I): N 125.405 125.405 123.799 1.606 RESID 337 (I): HA 4.457 4.457 4.420 0.037 RESID 337 (I): CA 58.009 58.009 58.299 -0.290 RESID 337 (I): CB 39.793 39.793 39.089 0.704 RESID 337 (I): H 9.360 9.360 8.508 0.852 RESID 338 (P): HA 4.371 4.371 4.332 0.039 RESID 338 (P): C 178.195 178.195 178.110 0.085 RESID 338 (P): CA 63.261 63.261 62.774 0.487 RESID 338 (P): CB 31.823 31.823 32.012 -0.189 RESID 339 (V): N 127.019 127.019 123.917 3.102 RESID 339 (V): HA 3.700 3.700 3.672 0.028 RESID 339 (V): C 177.734 177.734 177.524 0.210 RESID 339 (V): CA 65.676 65.676 65.198 0.478 RESID 339 (V): CB 31.555 31.555 31.380 0.175 RESID 339 (V): H 8.573 8.573 8.447 0.126 RESID 340 (A): N 121.337 121.337 120.815 0.522 RESID 340 (A): HA 4.093 4.093 4.083 0.010 RESID 340 (A): C 179.449 179.449 179.704 -0.255 RESID 340 (A): CA 54.837 54.837 54.618 0.219 RESID 340 (A): CB 18.693 18.693 18.124 0.569 RESID 340 (A): H 8.779 8.779 8.415 0.364 RESID 341 (R): N 114.002 114.002 118.014 -4.012 RESID 341 (R): HA 4.151 4.151 4.231 -0.080 RESID 341 (R): C 177.898 177.898 177.929 -0.031 RESID 341 (R): CA 57.911 57.911 58.360 -0.449 RESID 341 (R): CB 31.343 31.343 30.942 0.401 RESID 341 (R): H 7.268 7.268 8.114 -0.846 RESID 342 (I): N 117.961 117.961 119.239 -1.278 RESID 342 (I): HA 3.527 3.527 3.848 -0.321 RESID 342 (I): CA 64.106 64.106 64.470 -0.364 RESID 342 (I): CB 38.448 38.448 38.232 0.216 RESID 342 (I): H 7.288 7.288 7.642 -0.354 RESID 343 (L): N 116.253 116.253 119.564 -3.311 RESID 343 (L): HA 4.170 4.170 4.301 -0.131 RESID 343 (L): C 178.004 178.004 177.948 0.056 RESID 343 (L): CA 55.126 55.126 55.758 -0.632 RESID 343 (L): CB 42.612 42.612 41.834 0.778 RESID 343 (L): H 7.736 7.736 7.792 -0.056 RESID 344 (G): N 107.270 107.270 107.780 -0.510 RESID 344 (G): C 177.998 177.998 172.751 5.247 RESID 344 (G): CA 45.212 45.212 44.706 0.506 RESID 344 (G): H 7.668 7.668 7.971 -0.303 RESID 345 (D): N 119.933 119.933 114.948 4.985 RESID 345 (D): CA 53.435 53.435 52.461 0.974 RESID 345 (D): CB 42.132 42.132 40.279 1.853 RESID 345 (D): H 7.887 7.887 8.179 -0.292 RESID 346 (P): HA 4.393 4.393 4.424 -0.031 RESID 346 (P): C 176.963 176.963 176.211 0.752 RESID 346 (P): CA 63.499 63.499 63.553 -0.054 RESID 346 (P): CB 32.156 32.156 32.137 0.019 RESID 347 (E): N 120.788 120.788 118.121 2.667 RESID 347 (E): HA 4.268 4.268 4.364 -0.096 RESID 347 (E): C 176.311 176.311 175.531 0.780 RESID 347 (E): CA 56.168 56.168 56.104 0.064 RESID 347 (E): CB 30.534 30.534 29.638 0.896 RESID 347 (E): H 8.488 8.488 8.311 0.177 RESID 348 (E): N 121.942 121.942 121.177 0.765 RESID 348 (E): HA 4.282 4.282 4.184 0.098 RESID 348 (E): C 175.491 175.491 176.255 -0.764 RESID 348 (E): CA 56.437 56.437 58.072 -1.635 RESID 348 (E): CB 30.746 30.746 29.994 0.752 RESID 348 (E): H 8.278 8.278 8.561 -0.283 N HA C CA CB H RESID 328 (G): 0.471 ----- 0.607 0.676 ----- -0.088 RESID 329 (G): -0.440 ----- -0.638 -0.140 ----- -0.741 RESID 330 (R): 1.365 -0.023 ----- -1.404 -0.408 -0.314 RESID 331 (P): ----- -0.070 -0.698 -0.452 -0.457 ----- RESID 332 (S): -0.901 -0.009 0.794 -0.547 -0.206 -0.159 RESID 333 (L): 5.156 -0.416 -1.570 -1.991 0.945 0.219 RESID 334 (I): -0.241 -0.060 1.658 -0.592 4.639 0.113 RESID 335 (A): 5.983 -0.393 -2.254 -0.484 -1.139 0.661 RESID 336 (R): 1.863 0.405 0.241 -1.221 -0.556 -1.176 RESID 337 (I): 1.606 0.037 ----- -0.290 0.704 0.852 RESID 338 (P): ----- 0.039 0.085 0.487 -0.189 ----- RESID 339 (V): 3.102 0.028 0.210 0.478 0.175 0.126 RESID 340 (A): 0.522 0.010 -0.255 0.219 0.569 0.364 RESID 341 (R): -4.012 -0.080 -0.031 -0.449 0.401 -0.846 RESID 342 (I): -1.278 -0.321 ----- -0.364 0.216 -0.354 RESID 343 (L): -3.311 -0.131 0.056 -0.632 0.778 -0.056 RESID 344 (G): -0.510 ----- 5.247 0.506 ----- -0.303 RESID 345 (D): 4.985 ----- ----- 0.974 1.853 -0.292 RESID 346 (P): ----- -0.031 0.752 -0.054 0.019 ----- RESID 347 (E): 2.667 -0.096 0.780 0.064 0.896 0.177 RESID 348 (E): 0.765 0.098 -0.764 -1.635 0.752 -0.283 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 19 Average Difference: -1.017 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 18 Average Difference: 0.100 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 18 Average Difference: -0.307 +/- 1.565 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 22 Average Difference: 0.344 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 19 Average Difference: -0.457 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 19 Average Difference: 0.088 +/- 0.505 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 123.172 -0.004 RESID 327 (Q): C 176.469 176.469 175.274 1.195 RESID 327 (Q): CA 56.055 56.055 55.694 0.361 RESID 327 (Q): CB 29.371 29.371 27.734 1.637 RESID 327 (Q): H 8.599 8.599 8.592 0.007 RESID 328 (G): N 110.797 110.797 107.733 3.064 RESID 328 (G): C 174.561 174.561 174.330 0.231 RESID 328 (G): CA 45.294 45.294 44.375 0.919 RESID 328 (G): H 8.501 8.501 8.150 0.351 RESID 329 (G): N 108.622 108.622 107.915 0.707 RESID 329 (G): C 173.706 173.706 174.641 -0.935 RESID 329 (G): CA 45.157 45.157 44.731 0.426 RESID 329 (G): H 8.256 8.256 8.368 -0.112 RESID 330 (R): N 121.553 121.553 124.926 -3.373 RESID 330 (R): HA 4.645 4.645 4.373 0.272 RESID 330 (R): CA 53.697 53.697 54.953 -1.256 RESID 330 (R): CB 30.129 30.129 30.353 -0.224 RESID 330 (R): H 8.106 8.106 8.166 -0.060 RESID 331 (P): HA 4.397 4.397 4.524 -0.127 RESID 331 (P): C 175.137 175.137 176.699 -1.562 RESID 331 (P): CA 62.996 62.996 62.889 0.107 RESID 331 (P): CB 31.865 31.865 32.228 -0.363 RESID 332 (S): N 114.612 114.612 119.191 -4.579 RESID 332 (S): HA 4.609 4.609 4.554 0.055 RESID 332 (S): C 173.533 173.533 174.323 -0.790 RESID 332 (S): CA 57.226 57.226 57.697 -0.471 RESID 332 (S): CB 64.714 64.714 62.922 1.792 RESID 332 (S): H 8.057 8.057 8.411 -0.354 RESID 333 (L): N 130.246 130.246 128.426 1.820 RESID 333 (L): HA 4.260 4.260 4.499 -0.239 RESID 333 (L): C 173.887 173.887 175.724 -1.837 RESID 333 (L): CA 53.553 53.553 54.687 -1.134 RESID 333 (L): CB 43.836 43.836 42.302 1.534 RESID 333 (L): H 8.669 8.669 8.267 0.402 RESID 334 (I): N 124.219 124.219 125.285 -1.066 RESID 334 (I): HA 4.365 4.365 4.414 -0.049 RESID 334 (I): C 176.897 176.897 175.063 1.834 RESID 334 (I): CA 60.373 60.373 60.799 -0.426 RESID 334 (I): CB 45.010 45.010 40.275 4.735 RESID 334 (I): H 8.346 8.346 8.104 0.242 RESID 335 (A): N 134.173 134.173 128.467 5.706 RESID 335 (A): HA 4.313 4.313 4.718 -0.405 RESID 335 (A): C 174.349 174.349 176.637 -2.288 RESID 335 (A): CA 50.937 50.937 51.408 -0.471 RESID 335 (A): CB 19.028 19.028 20.332 -1.304 RESID 335 (A): H 9.001 9.001 8.310 0.691 RESID 336 (R): N 121.862 121.862 119.638 2.224 RESID 336 (R): HA 5.133 5.133 4.667 0.466 RESID 336 (R): C 175.437 175.437 175.502 -0.065 RESID 336 (R): CA 54.339 54.339 55.709 -1.369 RESID 336 (R): CB 30.500 30.500 31.149 -0.649 RESID 336 (R): H 7.359 7.359 8.515 -1.156 RESID 337 (I): N 125.405 125.405 121.882 3.523 RESID 337 (I): HA 4.457 4.457 4.413 0.044 RESID 337 (I): CA 58.009 58.009 58.332 -0.323 RESID 337 (I): CB 39.793 39.793 38.702 1.091 RESID 337 (I): H 9.360 9.360 8.434 0.926 RESID 338 (P): HA 4.371 4.371 4.350 0.021 RESID 338 (P): C 178.195 178.195 177.917 0.278 RESID 338 (P): CA 63.261 63.261 62.649 0.612 RESID 338 (P): CB 31.823 31.823 32.144 -0.321 RESID 339 (V): N 127.019 127.019 123.181 3.838 RESID 339 (V): HA 3.700 3.700 3.646 0.054 RESID 339 (V): C 177.734 177.734 177.337 0.397 RESID 339 (V): CA 65.676 65.676 65.292 0.384 RESID 339 (V): CB 31.555 31.555 31.844 -0.289 RESID 339 (V): H 8.573 8.573 8.296 0.277 RESID 340 (A): N 121.337 121.337 119.778 1.559 RESID 340 (A): HA 4.093 4.093 4.112 -0.019 RESID 340 (A): C 179.449 179.449 179.489 -0.040 RESID 340 (A): CA 54.837 54.837 54.505 0.332 RESID 340 (A): CB 18.693 18.693 17.738 0.955 RESID 340 (A): H 8.779 8.779 8.260 0.519 RESID 341 (R): N 114.002 114.002 117.914 -3.912 RESID 341 (R): HA 4.151 4.151 4.269 -0.118 RESID 341 (R): C 177.898 177.898 177.561 0.337 RESID 341 (R): CA 57.911 57.911 58.502 -0.591 RESID 341 (R): CB 31.343 31.343 30.990 0.353 RESID 341 (R): H 7.268 7.268 8.105 -0.837 RESID 342 (I): N 117.961 117.961 118.740 -0.779 RESID 342 (I): HA 3.527 3.527 3.888 -0.361 RESID 342 (I): CA 64.106 64.106 64.064 0.042 RESID 342 (I): CB 38.448 38.448 38.398 0.050 RESID 342 (I): H 7.288 7.288 7.580 -0.292 RESID 343 (L): N 116.253 116.253 119.019 -2.766 RESID 343 (L): HA 4.170 4.170 4.192 -0.022 RESID 343 (L): C 178.004 178.004 178.144 -0.140 RESID 343 (L): CA 55.126 55.126 55.637 -0.511 RESID 343 (L): CB 42.612 42.612 41.332 1.280 RESID 343 (L): H 7.736 7.736 7.662 0.074 RESID 344 (G): N 107.270 107.270 106.137 1.133 RESID 344 (G): C 177.998 177.998 173.889 4.109 RESID 344 (G): CA 45.212 45.212 44.215 0.997 RESID 344 (G): H 7.668 7.668 7.522 0.146 RESID 345 (D): N 119.933 119.933 117.621 2.312 RESID 345 (D): CA 53.435 53.435 54.752 -1.317 RESID 345 (D): CB 42.132 42.132 40.140 1.992 RESID 345 (D): H 7.887 7.887 8.721 -0.834 RESID 346 (P): HA 4.393 4.393 4.347 0.046 RESID 346 (P): C 176.963 176.963 176.507 0.456 RESID 346 (P): CA 63.499 63.499 64.292 -0.793 RESID 346 (P): CB 32.156 32.156 32.372 -0.216 RESID 347 (E): N 120.788 120.788 116.444 4.344 RESID 347 (E): HA 4.268 4.268 4.431 -0.163 RESID 347 (E): C 176.311 176.311 175.166 1.145 RESID 347 (E): CA 56.168 56.168 55.785 0.383 RESID 347 (E): CB 30.534 30.534 28.345 2.189 RESID 347 (E): H 8.488 8.488 8.017 0.471 RESID 348 (E): N 121.942 121.942 120.282 1.660 RESID 348 (E): HA 4.282 4.282 4.153 0.129 RESID 348 (E): C 175.491 175.491 176.406 -0.915 RESID 348 (E): CA 56.437 56.437 56.638 -0.201 RESID 348 (E): CB 30.746 30.746 30.036 0.710 RESID 348 (E): H 8.278 8.278 8.200 0.078 N HA C CA CB H RESID 328 (G): 3.064 ----- 0.231 0.919 ----- 0.351 RESID 329 (G): 0.707 ----- -0.935 0.426 ----- -0.112 RESID 330 (R): -3.373 0.272 ----- -1.256 -0.224 -0.060 RESID 331 (P): ----- -0.127 -1.562 0.107 -0.363 ----- RESID 332 (S): -4.579 0.055 -0.790 -0.471 1.792 -0.354 RESID 333 (L): 1.820 -0.239 -1.837 -1.134 1.534 0.402 RESID 334 (I): -1.066 -0.049 1.834 -0.426 4.735 0.242 RESID 335 (A): 5.706 -0.405 -2.288 -0.471 -1.304 0.691 RESID 336 (R): 2.224 0.466 -0.065 -1.369 -0.649 -1.156 RESID 337 (I): 3.523 0.044 ----- -0.323 1.091 0.926 RESID 338 (P): ----- 0.021 0.278 0.612 -0.321 ----- RESID 339 (V): 3.838 0.054 0.397 0.384 -0.289 0.277 RESID 340 (A): 1.559 -0.019 -0.040 0.332 0.955 0.519 RESID 341 (R): -3.912 -0.118 0.337 -0.591 0.353 -0.837 RESID 342 (I): -0.779 -0.361 ----- 0.042 0.050 -0.292 RESID 343 (L): -2.766 -0.022 -0.140 -0.511 1.280 0.074 RESID 344 (G): 1.133 ----- 4.109 0.997 ----- 0.146 RESID 345 (D): 2.312 ----- ----- -1.317 1.992 -0.834 RESID 346 (P): ----- 0.046 0.456 -0.793 -0.216 ----- RESID 347 (E): 4.344 -0.163 1.145 0.383 2.189 0.471 RESID 348 (E): 1.660 0.129 -0.915 -0.201 0.710 0.078 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 19 Average Difference: -0.811 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 18 Average Difference: 0.034 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 18 Average Difference: -0.078 +/- 1.473 ppm DATA CS_STAT_INFO CA RMS: 0.721 ppm Count: 22 Average Difference: 0.196 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 19 Average Difference: -0.787 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 19 Average Difference: -0.028 +/- 0.539 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 119.225 3.943 RESID 327 (Q): C 176.469 176.469 175.148 1.321 RESID 327 (Q): CA 56.055 56.055 56.948 -0.893 RESID 327 (Q): CB 29.371 29.371 28.182 1.189 RESID 327 (Q): H 8.599 8.599 8.480 0.119 RESID 328 (G): N 110.797 110.797 107.697 3.100 RESID 328 (G): C 174.561 174.561 174.411 0.150 RESID 328 (G): CA 45.294 45.294 45.596 -0.302 RESID 328 (G): H 8.501 8.501 9.030 -0.529 RESID 329 (G): N 108.622 108.622 109.998 -1.376 RESID 329 (G): C 173.706 173.706 174.038 -0.332 RESID 329 (G): CA 45.157 45.157 45.321 -0.164 RESID 329 (G): H 8.256 8.256 8.861 -0.605 RESID 330 (R): N 121.553 121.553 121.497 0.056 RESID 330 (R): HA 4.645 4.645 4.591 0.054 RESID 330 (R): CA 53.697 53.697 55.097 -1.400 RESID 330 (R): CB 30.129 30.129 31.644 -1.515 RESID 330 (R): H 8.106 8.106 8.522 -0.416 RESID 331 (P): HA 4.397 4.397 4.591 -0.194 RESID 331 (P): C 175.137 175.137 176.052 -0.915 RESID 331 (P): CA 62.996 62.996 62.763 0.233 RESID 331 (P): CB 31.865 31.865 32.581 -0.716 RESID 332 (S): N 114.612 114.612 116.213 -1.601 RESID 332 (S): HA 4.609 4.609 4.631 -0.022 RESID 332 (S): C 173.533 173.533 173.820 -0.287 RESID 332 (S): CA 57.226 57.226 57.739 -0.513 RESID 332 (S): CB 64.714 64.714 63.875 0.839 RESID 332 (S): H 8.057 8.057 8.249 -0.192 RESID 333 (L): N 130.246 130.246 124.994 5.252 RESID 333 (L): HA 4.260 4.260 4.525 -0.265 RESID 333 (L): C 173.887 173.887 175.499 -1.612 RESID 333 (L): CA 53.553 53.553 55.807 -2.254 RESID 333 (L): CB 43.836 43.836 43.176 0.659 RESID 333 (L): H 8.669 8.669 8.413 0.256 RESID 334 (I): N 124.219 124.219 124.150 0.069 RESID 334 (I): HA 4.365 4.365 4.424 -0.059 RESID 334 (I): C 176.897 176.897 175.232 1.665 RESID 334 (I): CA 60.373 60.373 60.858 -0.485 RESID 334 (I): CB 45.010 45.010 40.489 4.521 RESID 334 (I): H 8.346 8.346 8.096 0.250 RESID 335 (A): N 134.173 134.173 127.416 6.757 RESID 335 (A): HA 4.313 4.313 4.633 -0.320 RESID 335 (A): C 174.349 174.349 176.950 -2.601 RESID 335 (A): CA 50.937 50.937 51.413 -0.476 RESID 335 (A): CB 19.028 19.028 20.263 -1.235 RESID 335 (A): H 9.001 9.001 8.326 0.675 RESID 336 (R): N 121.862 121.862 123.416 -1.554 RESID 336 (R): HA 5.133 5.133 4.599 0.534 RESID 336 (R): C 175.437 175.437 175.713 -0.276 RESID 336 (R): CA 54.339 54.339 55.815 -1.476 RESID 336 (R): CB 30.500 30.500 31.099 -0.599 RESID 336 (R): H 7.359 7.359 8.481 -1.122 RESID 337 (I): N 125.405 125.405 124.157 1.248 RESID 337 (I): HA 4.457 4.457 4.478 -0.021 RESID 337 (I): CA 58.009 58.009 58.342 -0.333 RESID 337 (I): CB 39.793 39.793 38.356 1.437 RESID 337 (I): H 9.360 9.360 8.387 0.973 RESID 338 (P): HA 4.371 4.371 4.338 0.033 RESID 338 (P): C 178.195 178.195 177.831 0.364 RESID 338 (P): CA 63.261 63.261 62.603 0.658 RESID 338 (P): CB 31.823 31.823 32.039 -0.216 RESID 339 (V): N 127.019 127.019 123.741 3.278 RESID 339 (V): HA 3.700 3.700 3.691 0.009 RESID 339 (V): C 177.734 177.734 177.513 0.221 RESID 339 (V): CA 65.676 65.676 64.863 0.813 RESID 339 (V): CB 31.555 31.555 31.560 -0.005 RESID 339 (V): H 8.573 8.573 8.344 0.229 RESID 340 (A): N 121.337 121.337 120.316 1.021 RESID 340 (A): HA 4.093 4.093 4.104 -0.011 RESID 340 (A): C 179.449 179.449 179.725 -0.276 RESID 340 (A): CA 54.837 54.837 54.489 0.348 RESID 340 (A): CB 18.693 18.693 18.088 0.605 RESID 340 (A): H 8.779 8.779 8.425 0.354 RESID 341 (R): N 114.002 114.002 117.896 -3.894 RESID 341 (R): HA 4.151 4.151 4.229 -0.078 RESID 341 (R): C 177.898 177.898 178.350 -0.452 RESID 341 (R): CA 57.911 57.911 58.131 -0.220 RESID 341 (R): CB 31.343 31.343 30.764 0.579 RESID 341 (R): H 7.268 7.268 8.076 -0.808 RESID 342 (I): N 117.961 117.961 119.336 -1.375 RESID 342 (I): HA 3.527 3.527 3.818 -0.291 RESID 342 (I): CA 64.106 64.106 64.156 -0.050 RESID 342 (I): CB 38.448 38.448 38.185 0.263 RESID 342 (I): H 7.288 7.288 7.594 -0.306 RESID 343 (L): N 116.253 116.253 118.115 -1.862 RESID 343 (L): HA 4.170 4.170 4.073 0.097 RESID 343 (L): C 178.004 178.004 178.285 -0.281 RESID 343 (L): CA 55.126 55.126 56.419 -1.293 RESID 343 (L): CB 42.612 42.612 41.858 0.754 RESID 343 (L): H 7.736 7.736 7.993 -0.257 RESID 344 (G): N 107.270 107.270 105.988 1.282 RESID 344 (G): C 177.998 177.998 173.219 4.779 RESID 344 (G): CA 45.212 45.212 45.794 -0.582 RESID 344 (G): H 7.668 7.668 8.395 -0.727 RESID 345 (D): N 119.933 119.933 120.358 -0.425 RESID 345 (D): CA 53.435 53.435 52.608 0.827 RESID 345 (D): CB 42.132 42.132 40.114 2.018 RESID 345 (D): H 7.887 7.887 8.291 -0.404 RESID 346 (P): HA 4.393 4.393 4.404 -0.011 RESID 346 (P): C 176.963 176.963 176.234 0.729 RESID 346 (P): CA 63.499 63.499 63.669 -0.170 RESID 346 (P): CB 32.156 32.156 32.321 -0.165 RESID 347 (E): N 120.788 120.788 120.408 0.380 RESID 347 (E): HA 4.268 4.268 4.524 -0.256 RESID 347 (E): C 176.311 176.311 175.724 0.587 RESID 347 (E): CA 56.168 56.168 55.929 0.239 RESID 347 (E): CB 30.534 30.534 30.424 0.110 RESID 347 (E): H 8.488 8.488 8.018 0.470 RESID 348 (E): N 121.942 121.942 120.276 1.666 RESID 348 (E): HA 4.282 4.282 4.272 0.010 RESID 348 (E): C 175.491 175.491 176.088 -0.597 RESID 348 (E): CA 56.437 56.437 57.264 -0.827 RESID 348 (E): CB 30.746 30.746 29.697 1.050 RESID 348 (E): H 8.278 8.278 8.660 -0.382 N HA C CA CB H RESID 328 (G): 3.100 ----- 0.150 -0.302 ----- -0.529 RESID 329 (G): -1.376 ----- -0.332 -0.164 ----- -0.605 RESID 330 (R): 0.056 0.054 ----- -1.400 -1.515 -0.416 RESID 331 (P): ----- -0.194 -0.915 0.233 -0.716 ----- RESID 332 (S): -1.601 -0.022 -0.287 -0.513 0.839 -0.192 RESID 333 (L): 5.252 -0.265 -1.612 -2.254 0.659 0.256 RESID 334 (I): 0.069 -0.059 1.665 -0.485 4.521 0.250 RESID 335 (A): 6.757 -0.320 -2.601 -0.476 -1.235 0.675 RESID 336 (R): -1.554 0.534 -0.276 -1.476 -0.599 -1.122 RESID 337 (I): 1.248 -0.021 ----- -0.333 1.437 0.973 RESID 338 (P): ----- 0.033 0.364 0.658 -0.216 ----- RESID 339 (V): 3.278 0.009 0.221 0.813 -0.005 0.229 RESID 340 (A): 1.021 -0.011 -0.276 0.348 0.605 0.354 RESID 341 (R): -3.894 -0.078 -0.452 -0.220 0.579 -0.808 RESID 342 (I): -1.375 -0.291 ----- -0.050 0.263 -0.306 RESID 343 (L): -1.862 0.097 -0.281 -1.293 0.754 -0.257 RESID 344 (G): 1.282 ----- 4.779 -0.582 ----- -0.727 RESID 345 (D): -0.425 ----- ----- 0.827 2.018 -0.404 RESID 346 (P): ----- -0.011 0.729 -0.170 -0.165 ----- RESID 347 (E): 0.380 -0.256 0.587 0.239 0.110 0.470 RESID 348 (E): 1.666 0.010 -0.597 -0.827 1.050 -0.382 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 19 Average Difference: -0.840 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 18 Average Difference: 0.055 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 18 Average Difference: -0.122 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 22 Average Difference: 0.378 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 19 Average Difference: -0.504 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 19 Average Difference: 0.128 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 120.337 2.831 RESID 327 (Q): C 176.469 176.469 174.715 1.754 RESID 327 (Q): CA 56.055 56.055 55.972 0.083 RESID 327 (Q): CB 29.371 29.371 28.697 0.674 RESID 327 (Q): H 8.599 8.599 8.630 -0.031 RESID 328 (G): N 110.797 110.797 108.104 2.693 RESID 328 (G): C 174.561 174.561 174.836 -0.275 RESID 328 (G): CA 45.294 45.294 45.167 0.127 RESID 328 (G): H 8.501 8.501 8.093 0.408 RESID 329 (G): N 108.622 108.622 108.838 -0.216 RESID 329 (G): C 173.706 173.706 173.632 0.074 RESID 329 (G): CA 45.157 45.157 44.695 0.462 RESID 329 (G): H 8.256 8.256 8.254 0.002 RESID 330 (R): N 121.553 121.553 118.464 3.089 RESID 330 (R): HA 4.645 4.645 4.772 -0.127 RESID 330 (R): CA 53.697 53.697 54.078 -0.381 RESID 330 (R): CB 30.129 30.129 30.569 -0.440 RESID 330 (R): H 8.106 8.106 8.151 -0.045 RESID 331 (P): HA 4.397 4.397 4.622 -0.225 RESID 331 (P): C 175.137 175.137 175.548 -0.411 RESID 331 (P): CA 62.996 62.996 62.709 0.287 RESID 331 (P): CB 31.865 31.865 32.291 -0.426 RESID 332 (S): N 114.612 114.612 114.991 -0.379 RESID 332 (S): HA 4.609 4.609 4.663 -0.054 RESID 332 (S): C 173.533 173.533 172.862 0.671 RESID 332 (S): CA 57.226 57.226 57.606 -0.380 RESID 332 (S): CB 64.714 64.714 65.061 -0.347 RESID 332 (S): H 8.057 8.057 8.253 -0.196 RESID 333 (L): N 130.246 130.246 124.221 6.025 RESID 333 (L): HA 4.260 4.260 4.648 -0.388 RESID 333 (L): C 173.887 173.887 175.508 -1.621 RESID 333 (L): CA 53.553 53.553 55.806 -2.252 RESID 333 (L): CB 43.836 43.836 43.114 0.722 RESID 333 (L): H 8.669 8.669 8.376 0.293 RESID 334 (I): N 124.219 124.219 124.541 -0.322 RESID 334 (I): HA 4.365 4.365 4.403 -0.038 RESID 334 (I): C 176.897 176.897 175.336 1.561 RESID 334 (I): CA 60.373 60.373 61.107 -0.734 RESID 334 (I): CB 45.010 45.010 40.842 4.168 RESID 334 (I): H 8.346 8.346 8.133 0.213 RESID 335 (A): N 134.173 134.173 128.337 5.836 RESID 335 (A): HA 4.313 4.313 4.700 -0.387 RESID 335 (A): C 174.349 174.349 176.777 -2.428 RESID 335 (A): CA 50.937 50.937 51.344 -0.407 RESID 335 (A): CB 19.028 19.028 19.917 -0.889 RESID 335 (A): H 9.001 9.001 8.297 0.704 RESID 336 (R): N 121.862 121.862 120.601 1.261 RESID 336 (R): HA 5.133 5.133 4.711 0.422 RESID 336 (R): C 175.437 175.437 175.175 0.262 RESID 336 (R): CA 54.339 54.339 55.596 -1.257 RESID 336 (R): CB 30.500 30.500 30.747 -0.247 RESID 336 (R): H 7.359 7.359 8.573 -1.214 RESID 337 (I): N 125.405 125.405 125.025 0.380 RESID 337 (I): HA 4.457 4.457 4.434 0.023 RESID 337 (I): CA 58.009 58.009 58.165 -0.156 RESID 337 (I): CB 39.793 39.793 38.721 1.072 RESID 337 (I): H 9.360 9.360 8.543 0.817 RESID 338 (P): HA 4.371 4.371 4.326 0.045 RESID 338 (P): C 178.195 178.195 178.132 0.063 RESID 338 (P): CA 63.261 63.261 62.825 0.436 RESID 338 (P): CB 31.823 31.823 31.990 -0.167 RESID 339 (V): N 127.019 127.019 123.894 3.125 RESID 339 (V): HA 3.700 3.700 3.630 0.070 RESID 339 (V): C 177.734 177.734 177.514 0.220 RESID 339 (V): CA 65.676 65.676 65.494 0.182 RESID 339 (V): CB 31.555 31.555 31.392 0.163 RESID 339 (V): H 8.573 8.573 8.425 0.148 RESID 340 (A): N 121.337 121.337 120.654 0.683 RESID 340 (A): HA 4.093 4.093 4.053 0.040 RESID 340 (A): C 179.449 179.449 179.307 0.142 RESID 340 (A): CA 54.837 54.837 54.650 0.188 RESID 340 (A): CB 18.693 18.693 18.155 0.538 RESID 340 (A): H 8.779 8.779 8.289 0.490 RESID 341 (R): N 114.002 114.002 117.687 -3.685 RESID 341 (R): HA 4.151 4.151 4.169 -0.018 RESID 341 (R): C 177.898 177.898 178.810 -0.912 RESID 341 (R): CA 57.911 57.911 58.512 -0.601 RESID 341 (R): CB 31.343 31.343 30.718 0.625 RESID 341 (R): H 7.268 7.268 8.094 -0.826 RESID 342 (I): N 117.961 117.961 120.496 -2.535 RESID 342 (I): HA 3.527 3.527 3.846 -0.319 RESID 342 (I): CA 64.106 64.106 64.589 -0.483 RESID 342 (I): CB 38.448 38.448 38.293 0.155 RESID 342 (I): H 7.288 7.288 7.610 -0.322 RESID 343 (L): N 116.253 116.253 120.347 -4.094 RESID 343 (L): HA 4.170 4.170 4.302 -0.132 RESID 343 (L): C 178.004 178.004 177.528 0.476 RESID 343 (L): CA 55.126 55.126 54.745 0.381 RESID 343 (L): CB 42.612 42.612 40.670 1.942 RESID 343 (L): H 7.736 7.736 7.783 -0.047 RESID 344 (G): N 107.270 107.270 109.246 -1.976 RESID 344 (G): C 177.998 177.998 173.548 4.450 RESID 344 (G): CA 45.212 45.212 45.369 -0.157 RESID 344 (G): H 7.668 7.668 7.697 -0.029 RESID 345 (D): N 119.933 119.933 120.885 -0.952 RESID 345 (D): CA 53.435 53.435 52.384 1.051 RESID 345 (D): CB 42.132 42.132 39.946 2.186 RESID 345 (D): H 7.887 7.887 8.125 -0.238 RESID 346 (P): HA 4.393 4.393 4.647 -0.254 RESID 346 (P): C 176.963 176.963 176.407 0.556 RESID 346 (P): CA 63.499 63.499 62.948 0.551 RESID 346 (P): CB 32.156 32.156 32.298 -0.142 RESID 347 (E): N 120.788 120.788 123.038 -2.250 RESID 347 (E): HA 4.268 4.268 4.682 -0.414 RESID 347 (E): C 176.311 176.311 175.858 0.453 RESID 347 (E): CA 56.168 56.168 56.225 -0.057 RESID 347 (E): CB 30.534 30.534 30.436 0.098 RESID 347 (E): H 8.488 8.488 8.563 -0.075 RESID 348 (E): N 121.942 121.942 120.313 1.629 RESID 348 (E): HA 4.282 4.282 4.162 0.120 RESID 348 (E): C 175.491 175.491 176.549 -1.058 RESID 348 (E): CA 56.437 56.437 57.605 -1.168 RESID 348 (E): CB 30.746 30.746 29.644 1.102 RESID 348 (E): H 8.278 8.278 8.526 -0.248 N HA C CA CB H RESID 328 (G): 2.693 ----- -0.275 0.127 ----- 0.408 RESID 329 (G): -0.216 ----- 0.074 0.462 ----- 0.002 RESID 330 (R): 3.089 -0.127 ----- -0.381 -0.440 -0.045 RESID 331 (P): ----- -0.225 -0.411 0.287 -0.426 ----- RESID 332 (S): -0.379 -0.054 0.671 -0.380 -0.347 -0.196 RESID 333 (L): 6.025 -0.388 -1.621 -2.252 0.722 0.293 RESID 334 (I): -0.322 -0.038 1.561 -0.734 4.168 0.213 RESID 335 (A): 5.836 -0.387 -2.428 -0.407 -0.889 0.704 RESID 336 (R): 1.261 0.422 0.262 -1.257 -0.247 -1.214 RESID 337 (I): 0.380 0.023 ----- -0.156 1.072 0.817 RESID 338 (P): ----- 0.045 0.063 0.436 -0.167 ----- RESID 339 (V): 3.125 0.070 0.220 0.182 0.163 0.148 RESID 340 (A): 0.683 0.040 0.142 0.188 0.538 0.490 RESID 341 (R): -3.685 -0.018 -0.912 -0.601 0.625 -0.826 RESID 342 (I): -2.535 -0.319 ----- -0.483 0.155 -0.322 RESID 343 (L): -4.094 -0.132 0.476 0.381 1.942 -0.047 RESID 344 (G): -1.976 ----- 4.450 -0.157 ----- -0.029 RESID 345 (D): -0.952 ----- ----- 1.051 2.186 -0.238 RESID 346 (P): ----- -0.254 0.556 0.551 -0.142 ----- RESID 347 (E): -2.250 -0.414 0.453 -0.057 0.098 -0.075 RESID 348 (E): 1.629 0.120 -1.058 -1.168 1.102 -0.248 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 19 Average Difference: -0.586 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: 0.108 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 18 Average Difference: -0.221 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 0.732 ppm Count: 22 Average Difference: 0.195 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 19 Average Difference: -0.568 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 19 Average Difference: 0.010 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 119.911 3.257 RESID 327 (Q): C 176.469 176.469 175.253 1.216 RESID 327 (Q): CA 56.055 56.055 56.091 -0.036 RESID 327 (Q): CB 29.371 29.371 29.186 0.185 RESID 327 (Q): H 8.599 8.599 8.247 0.352 RESID 328 (G): N 110.797 110.797 107.445 3.352 RESID 328 (G): C 174.561 174.561 174.012 0.549 RESID 328 (G): CA 45.294 45.294 44.308 0.986 RESID 328 (G): H 8.501 8.501 8.420 0.081 RESID 329 (G): N 108.622 108.622 108.421 0.201 RESID 329 (G): C 173.706 173.706 174.876 -1.170 RESID 329 (G): CA 45.157 45.157 45.396 -0.239 RESID 329 (G): H 8.256 8.256 8.128 0.128 RESID 330 (R): N 121.553 121.553 119.912 1.641 RESID 330 (R): HA 4.645 4.645 4.621 0.024 RESID 330 (R): CA 53.697 53.697 54.648 -0.951 RESID 330 (R): CB 30.129 30.129 28.825 1.304 RESID 330 (R): H 8.106 8.106 7.897 0.209 RESID 331 (P): HA 4.397 4.397 4.356 0.041 RESID 331 (P): C 175.137 175.137 177.187 -2.050 RESID 331 (P): CA 62.996 62.996 62.698 0.298 RESID 331 (P): CB 31.865 31.865 32.430 -0.565 RESID 332 (S): N 114.612 114.612 116.149 -1.537 RESID 332 (S): HA 4.609 4.609 4.554 0.055 RESID 332 (S): C 173.533 173.533 173.843 -0.310 RESID 332 (S): CA 57.226 57.226 57.630 -0.404 RESID 332 (S): CB 64.714 64.714 62.705 2.010 RESID 332 (S): H 8.057 8.057 8.471 -0.414 RESID 333 (L): N 130.246 130.246 128.398 1.848 RESID 333 (L): HA 4.260 4.260 4.403 -0.143 RESID 333 (L): C 173.887 173.887 175.651 -1.764 RESID 333 (L): CA 53.553 53.553 54.980 -1.427 RESID 333 (L): CB 43.836 43.836 42.197 1.639 RESID 333 (L): H 8.669 8.669 8.235 0.434 RESID 334 (I): N 124.219 124.219 125.411 -1.192 RESID 334 (I): HA 4.365 4.365 4.406 -0.041 RESID 334 (I): C 176.897 176.897 175.061 1.836 RESID 334 (I): CA 60.373 60.373 60.621 -0.248 RESID 334 (I): CB 45.010 45.010 40.157 4.853 RESID 334 (I): H 8.346 8.346 8.033 0.313 RESID 335 (A): N 134.173 134.173 128.279 5.894 RESID 335 (A): HA 4.313 4.313 4.708 -0.395 RESID 335 (A): C 174.349 174.349 176.622 -2.273 RESID 335 (A): CA 50.937 50.937 51.341 -0.404 RESID 335 (A): CB 19.028 19.028 20.291 -1.263 RESID 335 (A): H 9.001 9.001 8.335 0.666 RESID 336 (R): N 121.862 121.862 119.629 2.233 RESID 336 (R): HA 5.133 5.133 4.707 0.426 RESID 336 (R): C 175.437 175.437 175.407 0.030 RESID 336 (R): CA 54.339 54.339 55.538 -1.199 RESID 336 (R): CB 30.500 30.500 31.113 -0.613 RESID 336 (R): H 7.359 7.359 8.542 -1.183 RESID 337 (I): N 125.405 125.405 122.276 3.129 RESID 337 (I): HA 4.457 4.457 4.454 0.003 RESID 337 (I): CA 58.009 58.009 58.130 -0.121 RESID 337 (I): CB 39.793 39.793 38.188 1.605 RESID 337 (I): H 9.360 9.360 8.493 0.867 RESID 338 (P): HA 4.371 4.371 4.348 0.023 RESID 338 (P): C 178.195 178.195 178.071 0.124 RESID 338 (P): CA 63.261 63.261 62.786 0.475 RESID 338 (P): CB 31.823 31.823 32.096 -0.273 RESID 339 (V): N 127.019 127.019 124.133 2.886 RESID 339 (V): HA 3.700 3.700 3.645 0.055 RESID 339 (V): C 177.734 177.734 177.664 0.070 RESID 339 (V): CA 65.676 65.676 65.576 0.100 RESID 339 (V): CB 31.555 31.555 31.189 0.366 RESID 339 (V): H 8.573 8.573 8.432 0.141 RESID 340 (A): N 121.337 121.337 120.978 0.359 RESID 340 (A): HA 4.093 4.093 4.350 -0.257 RESID 340 (A): C 179.449 179.449 180.039 -0.590 RESID 340 (A): CA 54.837 54.837 54.358 0.478 RESID 340 (A): CB 18.693 18.693 18.106 0.587 RESID 340 (A): H 8.779 8.779 8.431 0.348 RESID 341 (R): N 114.002 114.002 118.192 -4.190 RESID 341 (R): HA 4.151 4.151 4.265 -0.114 RESID 341 (R): C 177.898 177.898 177.936 -0.038 RESID 341 (R): CA 57.911 57.911 58.038 -0.127 RESID 341 (R): CB 31.343 31.343 30.937 0.406 RESID 341 (R): H 7.268 7.268 8.171 -0.903 RESID 342 (I): N 117.961 117.961 119.219 -1.258 RESID 342 (I): HA 3.527 3.527 3.875 -0.348 RESID 342 (I): CA 64.106 64.106 63.901 0.205 RESID 342 (I): CB 38.448 38.448 38.358 0.090 RESID 342 (I): H 7.288 7.288 7.644 -0.356 RESID 343 (L): N 116.253 116.253 117.895 -1.642 RESID 343 (L): HA 4.170 4.170 4.096 0.074 RESID 343 (L): C 178.004 178.004 178.322 -0.318 RESID 343 (L): CA 55.126 55.126 56.471 -1.345 RESID 343 (L): CB 42.612 42.612 41.922 0.690 RESID 343 (L): H 7.736 7.736 7.973 -0.237 RESID 344 (G): N 107.270 107.270 105.902 1.368 RESID 344 (G): C 177.998 177.998 173.063 4.935 RESID 344 (G): CA 45.212 45.212 45.528 -0.316 RESID 344 (G): H 7.668 7.668 8.340 -0.672 RESID 345 (D): N 119.933 119.933 121.644 -1.711 RESID 345 (D): CA 53.435 53.435 52.794 0.641 RESID 345 (D): CB 42.132 42.132 41.300 0.832 RESID 345 (D): H 7.887 7.887 8.371 -0.484 RESID 346 (P): HA 4.393 4.393 4.547 -0.154 RESID 346 (P): C 176.963 176.963 176.376 0.587 RESID 346 (P): CA 63.499 63.499 63.163 0.336 RESID 346 (P): CB 32.156 32.156 32.520 -0.364 RESID 347 (E): N 120.788 120.788 121.475 -0.687 RESID 347 (E): HA 4.268 4.268 4.508 -0.240 RESID 347 (E): C 176.311 176.311 175.483 0.828 RESID 347 (E): CA 56.168 56.168 56.280 -0.112 RESID 347 (E): CB 30.534 30.534 30.138 0.396 RESID 347 (E): H 8.488 8.488 8.273 0.215 RESID 348 (E): N 121.942 121.942 119.921 2.021 RESID 348 (E): HA 4.282 4.282 4.292 -0.010 RESID 348 (E): C 175.491 175.491 176.431 -0.940 RESID 348 (E): CA 56.437 56.437 57.204 -0.767 RESID 348 (E): CB 30.746 30.746 29.966 0.780 RESID 348 (E): H 8.278 8.278 8.415 -0.137 N HA C CA CB H RESID 328 (G): 3.352 ----- 0.549 0.986 ----- 0.081 RESID 329 (G): 0.201 ----- -1.170 -0.239 ----- 0.128 RESID 330 (R): 1.641 0.024 ----- -0.951 1.304 0.209 RESID 331 (P): ----- 0.041 -2.050 0.298 -0.565 ----- RESID 332 (S): -1.537 0.055 -0.310 -0.404 2.010 -0.414 RESID 333 (L): 1.848 -0.143 -1.764 -1.427 1.639 0.434 RESID 334 (I): -1.192 -0.041 1.836 -0.248 4.853 0.313 RESID 335 (A): 5.894 -0.395 -2.273 -0.404 -1.263 0.666 RESID 336 (R): 2.233 0.426 0.030 -1.199 -0.613 -1.183 RESID 337 (I): 3.129 0.003 ----- -0.121 1.605 0.867 RESID 338 (P): ----- 0.023 0.124 0.475 -0.273 ----- RESID 339 (V): 2.886 0.055 0.070 0.100 0.366 0.141 RESID 340 (A): 0.359 -0.257 -0.590 0.478 0.587 0.348 RESID 341 (R): -4.190 -0.114 -0.038 -0.127 0.406 -0.903 RESID 342 (I): -1.258 -0.348 ----- 0.205 0.090 -0.356 RESID 343 (L): -1.642 0.074 -0.318 -1.345 0.690 -0.237 RESID 344 (G): 1.368 ----- 4.935 -0.316 ----- -0.672 RESID 345 (D): -1.711 ----- ----- 0.641 0.832 -0.484 RESID 346 (P): ----- -0.154 0.587 0.336 -0.364 ----- RESID 347 (E): -0.687 -0.240 0.828 -0.112 0.396 0.215 RESID 348 (E): 2.021 -0.010 -0.940 -0.767 0.780 -0.137 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 19 Average Difference: -0.841 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 18 Average Difference: 0.052 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.596 ppm Count: 18 Average Difference: -0.040 +/- 1.642 ppm DATA CS_STAT_INFO CA RMS: 0.656 ppm Count: 22 Average Difference: 0.190 +/- 0.642 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 19 Average Difference: -0.666 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 19 Average Difference: 0.033 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 327 (Q): N 123.168 123.168 121.415 1.753 RESID 327 (Q): C 176.469 176.469 176.374 0.095 RESID 327 (Q): CA 56.055 56.055 56.723 -0.668 RESID 327 (Q): CB 29.371 29.371 29.649 -0.278 RESID 327 (Q): H 8.599 8.599 8.503 0.096 RESID 328 (G): N 110.797 110.797 108.173 2.624 RESID 328 (G): C 174.561 174.561 174.077 0.484 RESID 328 (G): CA 45.294 45.294 44.770 0.524 RESID 328 (G): H 8.501 8.501 7.979 0.522 RESID 329 (G): N 108.622 108.622 109.450 -0.828 RESID 329 (G): C 173.706 173.706 173.425 0.281 RESID 329 (G): CA 45.157 45.157 45.066 0.091 RESID 329 (G): H 8.256 8.256 8.206 0.050 RESID 330 (R): N 121.553 121.553 122.048 -0.495 RESID 330 (R): HA 4.645 4.645 4.716 -0.071 RESID 330 (R): CA 53.697 53.697 54.405 -0.708 RESID 330 (R): CB 30.129 30.129 30.376 -0.247 RESID 330 (R): H 8.106 8.106 8.520 -0.414 RESID 331 (P): HA 4.397 4.397 4.555 -0.158 RESID 331 (P): C 175.137 175.137 176.459 -1.322 RESID 331 (P): CA 62.996 62.996 63.015 -0.019 RESID 331 (P): CB 31.865 31.865 32.334 -0.469 RESID 332 (S): N 114.612 114.612 118.253 -3.641 RESID 332 (S): HA 4.609 4.609 4.672 -0.063 RESID 332 (S): C 173.533 173.533 173.615 -0.082 RESID 332 (S): CA 57.226 57.226 57.872 -0.646 RESID 332 (S): CB 64.714 64.714 64.376 0.338 RESID 332 (S): H 8.057 8.057 8.475 -0.418 RESID 333 (L): N 130.246 130.246 123.707 6.539 RESID 333 (L): HA 4.260 4.260 4.628 -0.368 RESID 333 (L): C 173.887 173.887 175.270 -1.383 RESID 333 (L): CA 53.553 53.553 55.731 -2.178 RESID 333 (L): CB 43.836 43.836 42.888 0.948 RESID 333 (L): H 8.669 8.669 8.392 0.277 RESID 334 (I): N 124.219 124.219 124.477 -0.258 RESID 334 (I): HA 4.365 4.365 4.410 -0.045 RESID 334 (I): C 176.897 176.897 175.340 1.557 RESID 334 (I): CA 60.373 60.373 61.038 -0.666 RESID 334 (I): CB 45.010 45.010 41.039 3.971 RESID 334 (I): H 8.346 8.346 8.122 0.224 RESID 335 (A): N 134.173 134.173 127.444 6.729 RESID 335 (A): HA 4.313 4.313 4.650 -0.337 RESID 335 (A): C 174.349 174.349 177.081 -2.732 RESID 335 (A): CA 50.937 50.937 51.333 -0.396 RESID 335 (A): CB 19.028 19.028 20.058 -1.030 RESID 335 (A): H 9.001 9.001 8.269 0.732 RESID 336 (R): N 121.862 121.862 121.360 0.502 RESID 336 (R): HA 5.133 5.133 4.645 0.488 RESID 336 (R): C 175.437 175.437 175.398 0.039 RESID 336 (R): CA 54.339 54.339 55.800 -1.461 RESID 336 (R): CB 30.500 30.500 31.273 -0.773 RESID 336 (R): H 7.359 7.359 8.593 -1.234 RESID 337 (I): N 125.405 125.405 124.440 0.965 RESID 337 (I): HA 4.457 4.457 4.451 0.006 RESID 337 (I): CA 58.009 58.009 58.087 -0.078 RESID 337 (I): CB 39.793 39.793 38.175 1.618 RESID 337 (I): H 9.360 9.360 8.490 0.870 RESID 338 (P): HA 4.371 4.371 4.372 -0.001 RESID 338 (P): C 178.195 178.195 178.064 0.131 RESID 338 (P): CA 63.261 63.261 62.661 0.600 RESID 338 (P): CB 31.823 31.823 32.167 -0.344 RESID 339 (V): N 127.019 127.019 123.036 3.983 RESID 339 (V): HA 3.700 3.700 3.645 0.055 RESID 339 (V): C 177.734 177.734 177.388 0.346 RESID 339 (V): CA 65.676 65.676 65.200 0.476 RESID 339 (V): CB 31.555 31.555 31.749 -0.194 RESID 339 (V): H 8.573 8.573 8.359 0.214 RESID 340 (A): N 121.337 121.337 120.645 0.692 RESID 340 (A): HA 4.093 4.093 4.095 -0.002 RESID 340 (A): C 179.449 179.449 179.489 -0.040 RESID 340 (A): CA 54.837 54.837 54.547 0.290 RESID 340 (A): CB 18.693 18.693 17.902 0.791 RESID 340 (A): H 8.779 8.779 8.291 0.488 RESID 341 (R): N 114.002 114.002 117.572 -3.570 RESID 341 (R): HA 4.151 4.151 4.242 -0.091 RESID 341 (R): C 177.898 177.898 177.790 0.108 RESID 341 (R): CA 57.911 57.911 58.638 -0.727 RESID 341 (R): CB 31.343 31.343 31.325 0.019 RESID 341 (R): H 7.268 7.268 8.142 -0.874 RESID 342 (I): N 117.961 117.961 119.550 -1.589 RESID 342 (I): HA 3.527 3.527 3.816 -0.289 RESID 342 (I): CA 64.106 64.106 64.823 -0.717 RESID 342 (I): CB 38.448 38.448 38.201 0.247 RESID 342 (I): H 7.288 7.288 7.486 -0.198 RESID 343 (L): N 116.253 116.253 117.876 -1.623 RESID 343 (L): HA 4.170 4.170 4.182 -0.012 RESID 343 (L): C 178.004 178.004 178.119 -0.115 RESID 343 (L): CA 55.126 55.126 56.053 -0.927 RESID 343 (L): CB 42.612 42.612 41.830 0.782 RESID 343 (L): H 7.736 7.736 7.739 -0.003 RESID 344 (G): N 107.270 107.270 107.031 0.239 RESID 344 (G): C 177.998 177.998 173.518 4.480 RESID 344 (G): CA 45.212 45.212 44.115 1.097 RESID 344 (G): H 7.668 7.668 7.733 -0.065 RESID 345 (D): N 119.933 119.933 124.555 -4.622 RESID 345 (D): CA 53.435 53.435 54.081 -0.646 RESID 345 (D): CB 42.132 42.132 41.736 0.396 RESID 345 (D): H 7.887 7.887 7.653 0.234 RESID 346 (P): HA 4.393 4.393 4.440 -0.047 RESID 346 (P): C 176.963 176.963 176.118 0.845 RESID 346 (P): CA 63.499 63.499 63.517 -0.018 RESID 346 (P): CB 32.156 32.156 32.232 -0.076 RESID 347 (E): N 120.788 120.788 121.142 -0.354 RESID 347 (E): HA 4.268 4.268 4.373 -0.105 RESID 347 (E): C 176.311 176.311 175.472 0.839 RESID 347 (E): CA 56.168 56.168 56.088 0.080 RESID 347 (E): CB 30.534 30.534 29.862 0.672 RESID 347 (E): H 8.488 8.488 8.494 -0.006 RESID 348 (E): N 121.942 121.942 120.878 1.064 RESID 348 (E): HA 4.282 4.282 4.547 -0.265 RESID 348 (E): C 175.491 175.491 176.988 -1.497 RESID 348 (E): CA 56.437 56.437 55.770 0.667 RESID 348 (E): CB 30.746 30.746 29.913 0.833 RESID 348 (E): H 8.278 8.278 8.169 0.109 N HA C CA CB H RESID 328 (G): 2.624 ----- 0.484 0.524 ----- 0.522 RESID 329 (G): -0.828 ----- 0.281 0.091 ----- 0.050 RESID 330 (R): -0.495 -0.071 ----- -0.708 -0.247 -0.414 RESID 331 (P): ----- -0.158 -1.322 -0.019 -0.469 ----- RESID 332 (S): -3.641 -0.063 -0.082 -0.646 0.338 -0.418 RESID 333 (L): 6.539 -0.368 -1.383 -2.178 0.948 0.277 RESID 334 (I): -0.258 -0.045 1.557 -0.666 3.971 0.224 RESID 335 (A): 6.729 -0.337 -2.732 -0.396 -1.030 0.732 RESID 336 (R): 0.502 0.488 0.039 -1.461 -0.773 -1.234 RESID 337 (I): 0.965 0.006 ----- -0.078 1.618 0.870 RESID 338 (P): ----- -0.001 0.131 0.600 -0.344 ----- RESID 339 (V): 3.983 0.055 0.346 0.476 -0.194 0.214 RESID 340 (A): 0.692 -0.002 -0.040 0.290 0.791 0.488 RESID 341 (R): -3.570 -0.091 0.108 -0.727 0.019 -0.874 RESID 342 (I): -1.589 -0.289 ----- -0.717 0.247 -0.198 RESID 343 (L): -1.623 -0.012 -0.115 -0.927 0.782 -0.003 RESID 344 (G): 0.239 ----- 4.480 1.097 ----- -0.065 RESID 345 (D): -4.622 ----- ----- -0.646 0.396 0.234 RESID 346 (P): ----- -0.047 0.845 -0.018 -0.076 ----- RESID 347 (E): -0.354 -0.105 0.839 0.080 0.672 -0.006 RESID 348 (E): 1.064 -0.265 -1.497 0.667 0.833 0.109 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 19 Average Difference: -0.427 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 18 Average Difference: 0.073 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 18 Average Difference: -0.113 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 22 Average Difference: 0.274 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 19 Average Difference: -0.379 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 19 Average Difference: -0.032 +/- 0.512 ppm